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 1pcq_1_F DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 A N 1.845 124.658 122.820 -0.013 0.000 2.540 3 A HA 0.517 4.837 4.320 0.000 0.000 0.239 3 A C 0.229 177.802 177.584 -0.017 0.000 1.061 3 A CA 0.375 52.407 52.037 -0.008 0.000 0.758 3 A CB -0.087 18.911 19.000 -0.003 0.000 0.991 3 A HN 0.594 nan 8.150 nan 0.000 0.502 4 K N 1.697 122.090 120.400 -0.012 0.000 2.118 4 K HA 0.387 4.707 4.320 0.000 0.000 0.254 4 K C -0.913 175.684 176.600 -0.004 0.000 0.961 4 K CA -0.694 55.580 56.287 -0.023 0.000 0.876 4 K CB 1.412 33.901 32.500 -0.018 0.000 1.077 4 K HN 0.739 nan 8.250 nan 0.000 0.440 5 D N 1.402 121.792 120.400 -0.017 0.000 2.168 5 D HA 0.317 4.957 4.640 0.000 0.000 0.246 5 D C -1.172 175.214 176.300 0.143 0.000 1.050 5 D CA -0.510 53.531 54.000 0.068 0.000 0.857 5 D CB 1.364 42.195 40.800 0.052 0.000 1.169 5 D HN 0.238 nan 8.370 nan 0.000 0.453 6 V N 0.966 120.961 119.914 0.136 0.000 2.588 6 V HA 0.648 4.768 4.120 0.000 0.000 0.304 6 V C -0.940 175.080 176.094 -0.123 0.000 1.042 6 V CA -0.681 61.622 62.300 0.006 0.000 0.877 6 V CB 1.787 33.530 31.823 -0.133 0.000 0.996 6 V HN 0.382 nan 8.190 nan 0.000 0.425 7 K N 4.355 124.568 120.400 -0.313 0.000 2.318 7 K HA 0.688 5.008 4.320 0.000 0.000 0.249 7 K C -1.704 174.552 176.600 -0.572 0.000 0.942 7 K CA -0.480 55.546 56.287 -0.436 0.000 0.808 7 K CB 2.466 34.534 32.500 -0.720 0.000 1.189 7 K HN 0.719 nan 8.250 nan 0.000 0.428 8 F N 0.109 119.998 119.950 -0.102 0.000 2.522 8 F HA 0.380 4.907 4.527 0.000 0.000 0.324 8 F C 1.220 176.976 175.800 -0.073 0.000 1.077 8 F CA 0.267 58.228 58.000 -0.065 0.000 0.944 8 F CB 1.879 40.856 39.000 -0.038 0.000 1.175 8 F HN 0.862 nan 8.300 nan 0.000 0.468 9 G N 2.462 111.353 108.800 0.151 0.000 2.622 9 G HA2 -0.499 3.461 3.960 0.000 0.000 0.307 9 G HA3 -0.499 3.461 3.960 0.000 0.000 0.307 9 G C 0.988 175.899 174.900 0.018 0.000 1.226 9 G CA 1.003 46.150 45.100 0.079 0.000 0.997 9 G HN 0.815 nan 8.290 nan 0.000 0.551 10 N N 0.828 119.535 118.700 0.011 0.000 2.069 10 N HA -0.083 4.657 4.740 0.000 0.000 0.191 10 N C 1.761 177.247 175.510 -0.040 0.000 1.031 10 N CA 2.562 55.605 53.050 -0.011 0.000 0.852 10 N CB -0.315 38.168 38.487 -0.007 0.000 1.018 10 N HN 0.537 nan 8.380 nan 0.000 0.423 11 D N 0.054 120.423 120.400 -0.051 0.000 2.092 11 D HA -0.125 4.515 4.640 0.000 0.000 0.193 11 D C 1.923 178.111 176.300 -0.186 0.000 0.994 11 D CA 1.598 55.534 54.000 -0.106 0.000 0.828 11 D CB -0.860 39.871 40.800 -0.114 0.000 0.963 11 D HN 0.439 nan 8.370 nan 0.000 0.450 12 A N 0.739 123.430 122.820 -0.216 0.000 1.917 12 A HA -0.263 4.057 4.320 0.000 0.000 0.219 12 A C 2.187 179.678 177.584 -0.156 0.000 1.182 12 A CA 1.784 53.651 52.037 -0.283 0.000 0.633 12 A CB -0.485 18.384 19.000 -0.219 0.000 0.819 12 A HN 0.131 nan 8.150 nan 0.000 0.448 13 R N -1.074 119.374 120.500 -0.086 0.000 2.062 13 R HA -0.015 4.325 4.340 0.000 0.000 0.229 13 R C 2.141 178.420 176.300 -0.035 0.000 1.128 13 R CA 1.241 57.315 56.100 -0.043 0.000 0.960 13 R CB -0.540 29.747 30.300 -0.022 0.000 0.855 13 R HN 0.387 nan 8.270 nan 0.000 0.432 14 V N 2.185 122.073 119.914 -0.042 0.000 2.252 14 V HA -0.328 3.792 4.120 0.000 0.000 0.249 14 V C 2.277 178.355 176.094 -0.026 0.000 1.056 14 V CA 1.793 64.075 62.300 -0.030 0.000 1.022 14 V CB -0.445 31.359 31.823 -0.032 0.000 0.641 14 V HN 0.287 nan 8.190 nan 0.000 0.445 15 K N -0.469 119.901 120.400 -0.051 0.000 2.032 15 K HA -0.196 4.124 4.320 0.000 0.000 0.209 15 K C 2.131 178.745 176.600 0.023 0.000 1.048 15 K CA 1.898 58.176 56.287 -0.015 0.000 0.927 15 K CB -0.665 31.806 32.500 -0.047 0.000 0.712 15 K HN 0.454 nan 8.250 nan 0.000 0.441 16 M N 0.776 120.383 119.600 0.011 0.000 2.202 16 M HA -0.177 4.303 4.480 0.000 0.000 0.262 16 M C 2.077 178.391 176.300 0.024 0.000 1.063 16 M CA 1.213 56.533 55.300 0.033 0.000 1.097 16 M CB -0.021 32.592 32.600 0.022 0.000 1.382 16 M HN 0.086 nan 8.290 nan 0.000 0.413 17 L N 0.364 121.594 121.223 0.012 0.000 2.044 17 L HA -0.110 4.230 4.340 0.000 0.000 0.205 17 L C 2.279 179.157 176.870 0.015 0.000 1.075 17 L CA 1.744 56.591 54.840 0.011 0.000 0.747 17 L CB -0.696 41.366 42.059 0.005 0.000 0.903 17 L HN 0.198 nan 8.230 nan 0.000 0.435 18 R N -0.310 120.199 120.500 0.015 0.000 2.133 18 R HA -0.193 4.147 4.340 0.000 0.000 0.247 18 R C 2.105 178.418 176.300 0.022 0.000 1.151 18 R CA 1.334 57.444 56.100 0.017 0.000 0.971 18 R CB -1.039 29.273 30.300 0.020 0.000 0.866 18 R HN 0.636 nan 8.270 nan 0.000 0.447 19 G N 0.433 109.251 108.800 0.029 0.000 2.453 19 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 19 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 19 G C 1.482 176.395 174.900 0.022 0.000 1.201 19 G CA 0.920 46.038 45.100 0.030 0.000 0.784 19 G HN 0.140 nan 8.290 nan 0.000 0.545 20 V N 1.703 121.629 119.914 0.021 0.000 2.250 20 V HA -0.360 3.760 4.120 0.000 0.000 0.250 20 V C 2.528 178.631 176.094 0.014 0.000 1.060 20 V CA 2.448 64.759 62.300 0.017 0.000 1.030 20 V CB -1.071 30.762 31.823 0.017 0.000 0.643 20 V HN 0.480 nan 8.190 nan 0.000 0.445 21 N N -0.129 118.579 118.700 0.014 0.000 2.036 21 N HA -0.192 4.548 4.740 0.000 0.000 0.195 21 N C 1.759 177.275 175.510 0.011 0.000 1.037 21 N CA 1.628 54.684 53.050 0.011 0.000 0.855 21 N CB -0.372 38.121 38.487 0.010 0.000 1.033 21 N HN 0.323 nan 8.380 nan 0.000 0.423 22 V N 1.653 121.574 119.914 0.011 0.000 2.252 22 V HA -0.225 3.895 4.120 0.000 0.000 0.249 22 V C 2.230 178.329 176.094 0.008 0.000 1.056 22 V CA 1.418 63.724 62.300 0.010 0.000 1.022 22 V CB -0.675 31.155 31.823 0.011 0.000 0.641 22 V HN 0.382 nan 8.190 nan 0.000 0.445 23 L N 0.937 122.165 121.223 0.010 0.000 1.976 23 L HA -0.091 4.249 4.340 0.000 0.000 0.209 23 L C 2.536 179.411 176.870 0.009 0.000 1.071 23 L CA 2.771 57.616 54.840 0.008 0.000 0.746 23 L CB -1.761 40.304 42.059 0.009 0.000 0.890 23 L HN 0.279 nan 8.230 nan 0.000 0.432 24 A N 0.073 122.899 122.820 0.010 0.000 1.869 24 A HA -0.282 4.038 4.320 0.000 0.000 0.218 24 A C 1.925 179.514 177.584 0.009 0.000 1.203 24 A CA 2.177 54.220 52.037 0.011 0.000 0.638 24 A CB -1.095 17.912 19.000 0.012 0.000 0.831 24 A HN 0.592 nan 8.150 nan 0.000 0.450 25 D N 0.020 120.424 120.400 0.008 0.000 2.158 25 D HA -0.092 4.548 4.640 0.000 0.000 0.197 25 D C 2.092 178.395 176.300 0.005 0.000 0.995 25 D CA 1.605 55.609 54.000 0.006 0.000 0.846 25 D CB -0.509 40.294 40.800 0.006 0.000 0.941 25 D HN 0.490 nan 8.370 nan 0.000 0.456 26 A N 0.321 123.143 122.820 0.005 0.000 1.969 26 A HA -0.066 4.254 4.320 0.000 0.000 0.218 26 A C 2.452 180.038 177.584 0.003 0.000 1.169 26 A CA 0.907 52.945 52.037 0.003 0.000 0.635 26 A CB -0.359 18.642 19.000 0.002 0.000 0.810 26 A HN 0.165 nan 8.150 nan 0.000 0.445 27 V N -0.223 119.694 119.914 0.005 0.000 2.446 27 V HA -0.163 3.957 4.120 0.000 0.000 0.244 27 V C 2.263 178.361 176.094 0.006 0.000 1.039 27 V CA 1.798 64.101 62.300 0.005 0.000 1.045 27 V CB -0.612 31.215 31.823 0.007 0.000 0.681 27 V HN 0.487 nan 8.190 nan 0.000 0.459 28 K N 0.560 120.965 120.400 0.007 0.000 2.163 28 K HA -0.244 4.076 4.320 0.000 0.000 0.210 28 K C 1.973 178.577 176.600 0.007 0.000 1.048 28 K CA 2.051 58.343 56.287 0.008 0.000 0.928 28 K CB -0.556 31.948 32.500 0.008 0.000 0.716 28 K HN 0.589 nan 8.250 nan 0.000 0.459 29 V N -1.044 118.872 119.914 0.005 0.000 3.078 29 V HA -0.121 3.999 4.120 0.000 0.000 0.265 29 V C 1.798 177.894 176.094 0.003 0.000 1.122 29 V CA 1.958 64.260 62.300 0.004 0.000 1.141 29 V CB -0.930 30.895 31.823 0.002 0.000 0.735 29 V HN 0.367 nan 8.190 nan 0.000 0.498 30 T N -2.451 112.105 114.554 0.004 0.000 3.069 30 T HA 0.336 4.686 4.350 0.000 0.000 0.252 30 T C 0.396 175.099 174.700 0.004 0.000 1.053 30 T CA -0.167 61.934 62.100 0.003 0.000 0.964 30 T CB -0.020 68.848 68.868 0.001 0.000 1.005 30 T HN 0.372 nan 8.240 nan 0.000 0.532 31 L N 2.630 123.858 121.223 0.007 0.000 2.360 31 L HA 0.597 4.937 4.340 0.000 0.000 0.276 31 L C 0.648 177.524 176.870 0.010 0.000 1.121 31 L CA 1.478 56.324 54.840 0.009 0.000 0.845 31 L CB -0.330 41.737 42.059 0.012 0.000 1.143 31 L HN 0.651 nan 8.230 nan 0.000 0.452 32 G N 4.395 113.200 108.800 0.009 0.000 2.712 32 G HA2 -0.148 3.812 3.960 0.000 0.000 0.683 32 G HA3 -0.148 3.812 3.960 0.000 0.000 0.683 32 G C -2.200 172.701 174.900 0.002 0.000 1.320 32 G CA -0.338 44.767 45.100 0.008 0.000 0.847 32 G HN 0.543 nan 8.290 nan 0.000 0.553 33 P HA -0.029 nan 4.420 nan 0.000 0.218 33 P C 1.005 178.300 177.300 -0.009 0.000 1.149 33 P CA 1.425 64.518 63.100 -0.011 0.000 0.817 33 P CB 0.057 31.741 31.700 -0.025 0.000 0.785 34 K N 0.373 120.771 120.400 -0.002 0.000 2.577 34 K HA 0.242 4.562 4.320 0.000 0.000 0.210 34 K C 1.063 177.665 176.600 0.003 0.000 1.048 34 K CA -0.279 56.008 56.287 0.000 0.000 1.188 34 K CB 0.069 32.572 32.500 0.005 0.000 0.910 34 K HN 0.074 nan 8.250 nan 0.000 0.483 35 G N 1.292 110.094 108.800 0.002 0.000 2.491 35 G HA2 0.088 4.048 3.960 0.000 0.000 0.242 35 G HA3 0.088 4.048 3.960 0.000 0.000 0.242 35 G C -0.064 174.836 174.900 0.000 0.000 1.266 35 G CA -0.348 44.753 45.100 0.002 0.000 0.844 35 G HN 0.221 nan 8.290 nan 0.000 0.571 36 R N 0.555 121.055 120.500 0.000 0.000 2.843 36 R HA 0.362 4.702 4.340 0.000 0.000 0.232 36 R C -0.416 175.883 176.300 -0.002 0.000 1.305 36 R CA -0.994 55.105 56.100 -0.001 0.000 1.096 36 R CB 0.885 31.184 30.300 -0.001 0.000 1.455 36 R HN 0.465 nan 8.270 nan 0.000 0.520 37 N N -0.262 118.436 118.700 -0.003 0.000 2.472 37 N HA 0.379 5.120 4.740 0.000 0.000 0.289 37 N C -1.030 174.477 175.510 -0.005 0.000 1.156 37 N CA -0.470 52.578 53.050 -0.004 0.000 0.940 37 N CB 1.934 40.418 38.487 -0.005 0.000 1.200 37 N HN 0.114 nan 8.380 nan 0.000 0.511 38 V N 1.008 120.919 119.914 -0.005 0.000 2.555 38 V HA 0.390 4.510 4.120 0.000 0.000 0.302 38 V C -0.091 175.997 176.094 -0.009 0.000 1.038 38 V CA -0.848 61.448 62.300 -0.006 0.000 0.887 38 V CB 2.023 33.843 31.823 -0.005 0.000 0.991 38 V HN 0.297 nan 8.190 nan 0.000 0.434 39 V N 5.910 125.816 119.914 -0.013 0.000 2.383 39 V HA 0.442 4.562 4.120 0.000 0.000 0.275 39 V C -0.219 175.861 176.094 -0.023 0.000 1.036 39 V CA -0.407 61.883 62.300 -0.018 0.000 0.889 39 V CB 1.234 33.045 31.823 -0.021 0.000 0.985 39 V HN 0.617 nan 8.190 nan 0.000 0.459 40 L N 3.872 125.080 121.223 -0.025 0.000 2.295 40 L HA 0.481 4.821 4.340 0.000 0.000 0.281 40 L C 0.094 176.927 176.870 -0.062 0.000 1.018 40 L CA -0.578 54.244 54.840 -0.031 0.000 0.841 40 L CB 1.260 43.312 42.059 -0.012 0.000 1.218 40 L HN 0.514 nan 8.230 nan 0.000 0.424 41 D N 3.466 123.815 120.400 -0.085 0.000 2.390 41 D HA 0.119 4.759 4.640 0.000 0.000 0.236 41 D C -0.373 175.771 176.300 -0.260 0.000 1.189 41 D CA 0.670 54.582 54.000 -0.147 0.000 0.887 41 D CB 0.728 41.447 40.800 -0.136 0.000 1.198 41 D HN 0.381 nan 8.370 nan 0.000 0.444 42 K N 0.840 120.977 120.400 -0.438 0.000 2.707 42 K HA 0.119 4.439 4.320 0.000 0.000 0.283 42 K C 0.829 176.804 176.600 -1.041 0.000 1.105 42 K CA -0.292 55.392 56.287 -1.006 0.000 1.018 42 K CB 1.006 33.178 32.500 -0.547 0.000 1.315 42 K HN 0.333 nan 8.250 nan 0.000 0.495 43 S N 2.659 117.677 115.700 -1.138 0.000 2.377 43 S HA -0.261 4.209 4.470 0.000 0.000 0.224 43 S C 1.553 176.017 174.600 -0.227 0.000 1.042 43 S CA 1.695 59.630 58.200 -0.442 0.000 1.086 43 S CB -0.762 62.353 63.200 -0.142 0.000 0.995 43 S HN 0.524 nan 8.310 nan 0.000 0.428 44 F N 2.596 122.542 119.950 -0.008 0.000 2.442 44 F HA -0.200 4.327 4.527 -0.000 0.000 0.279 44 F C 1.927 177.722 175.800 -0.007 0.000 1.191 44 F CA 0.754 58.749 58.000 -0.008 0.000 1.443 44 F CB -1.992 37.003 39.000 -0.009 0.000 0.833 44 F HN 0.569 nan 8.300 nan 0.000 0.539 45 G N -1.438 107.435 108.800 0.123 0.000 3.135 45 G HA2 0.665 4.625 3.960 0.000 0.000 0.159 45 G HA3 0.665 4.625 3.960 0.000 0.000 0.159 45 G C -0.745 174.142 174.900 -0.022 0.000 1.244 45 G CA -0.320 44.811 45.100 0.051 0.000 0.965 45 G HN 0.654 nan 8.290 nan 0.000 0.599 46 A N 0.102 122.915 122.820 -0.012 0.000 2.366 46 A HA 0.643 4.963 4.320 0.000 0.000 0.249 46 A C -1.935 175.620 177.584 -0.049 0.000 1.084 46 A CA -0.621 51.397 52.037 -0.031 0.000 0.794 46 A CB -0.373 18.618 19.000 -0.015 0.000 1.034 46 A HN 0.400 nan 8.150 nan 0.000 0.491 47 P HA 0.220 nan 4.420 nan 0.000 0.272 47 P C -0.217 177.064 177.300 -0.033 0.000 1.248 47 P CA 0.128 63.190 63.100 -0.063 0.000 0.799 47 P CB 0.374 32.039 31.700 -0.058 0.000 0.997 48 T N 0.944 115.482 114.554 -0.027 0.000 2.824 48 T HA 0.558 4.908 4.350 0.000 0.000 0.282 48 T C -0.147 174.547 174.700 -0.011 0.000 0.993 48 T CA -0.267 61.827 62.100 -0.009 0.000 0.967 48 T CB 0.152 69.022 68.868 0.003 0.000 0.960 48 T HN 0.093 nan 8.240 nan 0.000 0.441 49 I N 2.629 123.195 120.570 -0.007 0.000 2.359 49 I HA 0.572 4.742 4.170 0.000 0.000 0.294 49 I C 0.495 176.610 176.117 -0.004 0.000 0.987 49 I CA -0.170 61.126 61.300 -0.007 0.000 1.225 49 I CB 1.912 39.907 38.000 -0.007 0.000 1.366 49 I HN 0.451 nan 8.210 nan 0.000 0.466 50 T N 4.200 118.751 114.554 -0.004 0.000 2.982 50 T HA 0.271 4.621 4.350 0.000 0.000 0.321 50 T C 0.150 174.848 174.700 -0.004 0.000 1.229 50 T CA -0.618 61.480 62.100 -0.003 0.000 1.044 50 T CB 1.457 70.324 68.868 -0.002 0.000 1.184 50 T HN 0.712 nan 8.240 nan 0.000 0.477 51 K N 1.668 122.066 120.400 -0.004 0.000 2.361 51 K HA 0.169 4.489 4.320 0.000 0.000 0.194 51 K C 0.063 176.660 176.600 -0.004 0.000 1.032 51 K CA -0.015 56.270 56.287 -0.004 0.000 1.048 51 K CB 0.291 32.788 32.500 -0.004 0.000 0.842 51 K HN 0.503 nan 8.250 nan 0.000 0.526 52 D N -0.000 120.396 120.400 -0.007 0.000 2.344 52 D HA 0.060 4.700 4.640 0.000 0.000 0.253 52 D C 1.140 177.435 176.300 -0.008 0.000 1.255 52 D CA 0.118 54.112 54.000 -0.011 0.000 0.894 52 D CB 1.099 41.889 40.800 -0.017 0.000 1.067 52 D HN 0.251 nan 8.370 nan 0.000 0.492 53 G N 2.849 111.646 108.800 -0.005 0.000 2.513 53 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 53 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 53 G C 1.542 176.440 174.900 -0.003 0.000 1.160 53 G CA 0.895 45.994 45.100 -0.001 0.000 0.767 53 G HN 0.509 nan 8.290 nan 0.000 0.571 54 V N 0.402 120.312 119.914 -0.008 0.000 2.407 54 V HA -0.139 3.981 4.120 0.000 0.000 0.248 54 V C 2.915 179.004 176.094 -0.008 0.000 1.055 54 V CA 2.825 65.119 62.300 -0.010 0.000 1.049 54 V CB -0.356 31.455 31.823 -0.019 0.000 0.662 54 V HN 0.348 nan 8.190 nan 0.000 0.455 55 S N -0.415 115.280 115.700 -0.007 0.000 2.368 55 S HA -0.153 4.317 4.470 0.000 0.000 0.225 55 S C 1.862 176.464 174.600 0.004 0.000 1.030 55 S CA 1.599 59.798 58.200 -0.001 0.000 0.999 55 S CB -0.168 63.032 63.200 -0.001 0.000 0.844 55 S HN 0.515 nan 8.310 nan 0.000 0.459 56 V N 2.160 122.075 119.914 0.002 0.000 2.255 56 V HA -0.250 3.870 4.120 0.000 0.000 0.247 56 V C 2.654 178.750 176.094 0.004 0.000 1.051 56 V CA 1.832 64.133 62.300 0.003 0.000 1.018 56 V CB -1.329 30.494 31.823 0.001 0.000 0.641 56 V HN 0.539 nan 8.190 nan 0.000 0.445 57 A N 0.340 123.162 122.820 0.002 0.000 1.873 57 A HA -0.267 4.053 4.320 0.000 0.000 0.218 57 A C 2.280 179.865 177.584 0.002 0.000 1.193 57 A CA 2.050 54.088 52.037 0.002 0.000 0.629 57 A CB -0.645 18.355 19.000 -0.001 0.000 0.826 57 A HN 0.530 nan 8.150 nan 0.000 0.447 58 R N -0.306 120.195 120.500 0.001 0.000 2.316 58 R HA -0.111 4.229 4.340 0.000 0.000 0.232 58 R C 1.044 177.352 176.300 0.013 0.000 1.137 58 R CA 1.174 57.276 56.100 0.004 0.000 1.012 58 R CB -0.183 30.119 30.300 0.004 0.000 0.859 58 R HN 0.582 nan 8.270 nan 0.000 0.474 59 E N 0.123 120.331 120.200 0.015 0.000 2.431 59 E HA 0.091 4.441 4.350 0.000 0.000 0.200 59 E C 0.462 177.070 176.600 0.014 0.000 0.995 59 E CA 0.063 56.476 56.400 0.021 0.000 0.915 59 E CB 0.476 30.188 29.700 0.021 0.000 0.930 59 E HN 0.131 nan 8.360 nan 0.000 0.496 60 I N 2.194 122.769 120.570 0.008 0.000 2.471 60 I HA 0.156 4.326 4.170 0.000 0.000 0.286 60 I C 0.352 176.472 176.117 0.006 0.000 1.079 60 I CA 0.284 61.588 61.300 0.006 0.000 1.398 60 I CB 0.322 38.325 38.000 0.005 0.000 1.403 60 I HN -0.031 nan 8.210 nan 0.000 0.530 61 E N 6.184 126.386 120.200 0.005 0.000 2.304 61 E HA 0.483 4.833 4.350 0.000 0.000 0.277 61 E C -1.852 174.748 176.600 0.000 0.000 0.898 61 E CA -0.646 55.755 56.400 0.002 0.000 0.764 61 E CB 2.001 31.702 29.700 0.002 0.000 1.216 61 E HN 0.245 nan 8.360 nan 0.000 0.419 62 L N 2.881 124.104 121.223 -0.001 0.000 2.304 62 L HA 0.376 4.716 4.340 0.000 0.000 0.268 62 L C 1.302 178.169 176.870 -0.006 0.000 1.010 62 L CA -0.076 54.765 54.840 0.001 0.000 0.813 62 L CB 1.223 43.288 42.059 0.009 0.000 1.315 62 L HN 0.835 nan 8.230 nan 0.000 0.445 63 E N -0.345 119.853 120.200 -0.002 0.000 2.102 63 E HA -0.089 4.261 4.350 0.000 0.000 0.190 63 E C -0.034 176.558 176.600 -0.013 0.000 0.971 63 E CA 0.050 56.445 56.400 -0.009 0.000 0.821 63 E CB 0.352 30.049 29.700 -0.004 0.000 0.777 63 E HN 0.654 nan 8.360 nan 0.000 0.460 64 D N 1.313 121.716 120.400 0.005 0.000 2.382 64 D HA -0.065 4.575 4.640 0.000 0.000 0.259 64 D C 0.723 177.016 176.300 -0.011 0.000 1.224 64 D CA 0.171 54.183 54.000 0.020 0.000 0.894 64 D CB 0.941 41.780 40.800 0.065 0.000 1.127 64 D HN -0.026 nan 8.370 nan 0.000 0.487 65 K N 3.399 123.737 120.400 -0.104 0.000 2.209 65 K HA -0.141 4.179 4.320 0.000 0.000 0.204 65 K C 1.680 178.140 176.600 -0.233 0.000 1.048 65 K CA 0.924 57.080 56.287 -0.218 0.000 0.940 65 K CB -0.104 32.175 32.500 -0.368 0.000 0.729 65 K HN 0.484 nan 8.250 nan 0.000 0.451 66 F N 1.528 121.466 119.950 -0.020 0.000 2.118 66 F HA -0.046 4.481 4.527 -0.000 0.000 0.293 66 F C 2.343 178.132 175.800 -0.018 0.000 1.102 66 F CA 0.955 58.940 58.000 -0.024 0.000 1.247 66 F CB -0.542 38.442 39.000 -0.026 0.000 1.017 66 F HN 0.055 nan 8.300 nan 0.000 0.475 67 E N 0.046 120.358 120.200 0.187 0.000 2.097 67 E HA -0.289 4.061 4.350 0.000 0.000 0.196 67 E C 1.878 178.513 176.600 0.058 0.000 1.000 67 E CA 1.433 57.891 56.400 0.097 0.000 0.804 67 E CB -0.398 29.345 29.700 0.071 0.000 0.740 67 E HN 0.283 nan 8.360 nan 0.000 0.454 68 N N 0.679 119.399 118.700 0.033 0.000 2.061 68 N HA -0.189 4.551 4.740 0.000 0.000 0.193 68 N C 1.729 177.246 175.510 0.012 0.000 1.030 68 N CA 1.449 54.504 53.050 0.008 0.000 0.856 68 N CB -0.064 38.411 38.487 -0.021 0.000 1.023 68 N HN 0.090 nan 8.380 nan 0.000 0.424 69 M N -0.581 119.031 119.600 0.020 0.000 2.086 69 M HA -0.065 4.415 4.480 0.000 0.000 0.261 69 M C 2.115 178.435 176.300 0.033 0.000 1.067 69 M CA 1.720 57.035 55.300 0.024 0.000 1.116 69 M CB -0.673 31.955 32.600 0.047 0.000 1.348 69 M HN 0.342 nan 8.290 nan 0.000 0.407 70 G N -0.032 108.797 108.800 0.048 0.000 2.586 70 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 70 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 70 G C 1.535 176.450 174.900 0.024 0.000 1.216 70 G CA 1.360 46.482 45.100 0.037 0.000 0.786 70 G HN 0.578 nan 8.290 nan 0.000 0.583 71 A N -0.626 122.207 122.820 0.021 0.000 1.933 71 A HA -0.067 4.253 4.320 0.000 0.000 0.218 71 A C 2.377 179.966 177.584 0.008 0.000 1.175 71 A CA 2.030 54.075 52.037 0.014 0.000 0.628 71 A CB -0.350 18.657 19.000 0.012 0.000 0.814 71 A HN 0.353 nan 8.150 nan 0.000 0.444 72 Q N -1.026 118.778 119.800 0.006 0.000 2.291 72 Q HA -0.029 4.311 4.340 0.000 0.000 0.205 72 Q C 1.997 177.997 176.000 -0.001 0.000 0.970 72 Q CA 1.155 56.957 55.803 -0.000 0.000 0.876 72 Q CB -0.276 28.459 28.738 -0.005 0.000 0.935 72 Q HN 0.788 nan 8.270 nan 0.000 0.455 73 M N -0.546 119.057 119.600 0.005 0.000 2.171 73 M HA -0.109 4.371 4.480 0.000 0.000 0.260 73 M C 2.192 178.495 176.300 0.006 0.000 1.087 73 M CA 0.941 56.244 55.300 0.006 0.000 1.154 73 M CB -0.095 32.513 32.600 0.012 0.000 1.331 73 M HN 0.014 nan 8.290 nan 0.000 0.431 74 V N -0.234 119.686 119.914 0.010 0.000 2.469 74 V HA -0.282 3.838 4.120 0.000 0.000 0.251 74 V C 2.096 178.193 176.094 0.005 0.000 1.064 74 V CA 2.044 64.351 62.300 0.012 0.000 1.066 74 V CB -1.478 30.355 31.823 0.015 0.000 0.667 74 V HN 0.527 nan 8.190 nan 0.000 0.461 75 K N 0.673 121.073 120.400 0.001 0.000 2.286 75 K HA -0.285 4.035 4.320 0.000 0.000 0.203 75 K C 2.143 178.733 176.600 -0.018 0.000 1.045 75 K CA 2.007 58.290 56.287 -0.006 0.000 0.935 75 K CB -0.164 32.333 32.500 -0.006 0.000 0.737 75 K HN 0.699 nan 8.250 nan 0.000 0.460 76 E N 0.325 120.513 120.200 -0.021 0.000 2.216 76 E HA -0.112 4.238 4.350 0.000 0.000 0.192 76 E C 1.906 178.468 176.600 -0.063 0.000 0.988 76 E CA 0.715 57.089 56.400 -0.044 0.000 0.834 76 E CB 0.176 29.852 29.700 -0.040 0.000 0.772 76 E HN 0.307 nan 8.360 nan 0.000 0.479 77 V N 0.229 120.129 119.914 -0.023 0.000 2.261 77 V HA -0.178 3.942 4.120 0.000 0.000 0.246 77 V C 2.238 178.325 176.094 -0.011 0.000 1.047 77 V CA 2.109 64.411 62.300 0.003 0.000 1.015 77 V CB -0.658 31.201 31.823 0.060 0.000 0.642 77 V HN 0.268 nan 8.190 nan 0.000 0.446 78 A N -0.253 122.565 122.820 -0.002 0.000 1.940 78 A HA -0.209 4.111 4.320 0.000 0.000 0.219 78 A C 2.608 180.175 177.584 -0.028 0.000 1.176 78 A CA 2.597 54.633 52.037 -0.001 0.000 0.631 78 A CB -1.191 17.809 19.000 0.000 0.000 0.814 78 A HN 0.736 nan 8.150 nan 0.000 0.446 79 S N -1.077 114.593 115.700 -0.050 0.000 2.355 79 S HA -0.141 4.329 4.470 0.000 0.000 0.222 79 S C 2.218 176.750 174.600 -0.112 0.000 1.031 79 S CA 1.551 59.711 58.200 -0.066 0.000 0.993 79 S CB -0.260 62.902 63.200 -0.062 0.000 0.859 79 S HN 0.438 nan 8.310 nan 0.000 0.453 80 K N 1.264 121.541 120.400 -0.205 0.000 2.025 80 K HA 0.099 4.419 4.320 0.000 0.000 0.207 80 K C 2.340 178.719 176.600 -0.368 0.000 1.049 80 K CA 1.191 57.228 56.287 -0.416 0.000 0.933 80 K CB -1.039 30.991 32.500 -0.783 0.000 0.714 80 K HN 0.383 nan 8.250 nan 0.000 0.438 81 A N 2.204 124.929 122.820 -0.157 0.000 1.896 81 A HA -0.285 4.035 4.320 0.000 0.000 0.220 81 A C 2.088 179.719 177.584 0.078 0.000 1.206 81 A CA 2.278 54.405 52.037 0.149 0.000 0.647 81 A CB -0.999 18.097 19.000 0.160 0.000 0.828 81 A HN 0.550 nan 8.150 nan 0.000 0.455 82 N N -0.396 118.309 118.700 0.009 0.000 2.104 82 N HA -0.193 4.547 4.740 0.000 0.000 0.190 82 N C 0.945 176.463 175.510 0.013 0.000 1.024 82 N CA 1.742 54.789 53.050 -0.004 0.000 0.853 82 N CB -0.289 38.180 38.487 -0.031 0.000 1.008 82 N HN 0.520 nan 8.380 nan 0.000 0.424 83 D N 0.194 120.592 120.400 -0.002 0.000 2.224 83 D HA -0.059 4.581 4.640 0.000 0.000 0.205 83 D C 1.577 177.919 176.300 0.069 0.000 0.965 83 D CA 0.769 54.781 54.000 0.020 0.000 0.852 83 D CB 0.027 40.815 40.800 -0.020 0.000 0.947 83 D HN 0.404 nan 8.370 nan 0.000 0.494 84 A N 1.059 123.937 122.820 0.096 0.000 1.919 84 A HA 0.379 4.699 4.320 0.000 0.000 0.211 84 A C 2.211 179.886 177.584 0.151 0.000 1.310 84 A CA 1.114 53.241 52.037 0.149 0.000 0.651 84 A CB -0.558 18.605 19.000 0.271 0.000 0.996 84 A HN 0.184 nan 8.150 nan 0.000 0.479 85 A N -1.851 121.066 122.820 0.161 0.000 1.835 85 A HA 0.375 4.695 4.320 0.000 0.000 0.213 85 A C 2.104 179.789 177.584 0.168 0.000 1.210 85 A CA 2.171 54.291 52.037 0.138 0.000 0.605 85 A CB -1.006 18.065 19.000 0.120 0.000 0.860 85 A HN 1.945 nan 8.150 nan 0.000 0.447 86 G N -2.086 106.782 108.800 0.112 0.000 2.201 86 G HA2 -0.097 3.863 3.960 0.000 0.000 0.212 86 G HA3 -0.097 3.863 3.960 0.000 0.000 0.212 86 G C -0.126 174.746 174.900 -0.046 0.000 0.994 86 G CA 0.609 45.709 45.100 0.001 0.000 0.644 86 G HN 0.817 nan 8.290 nan 0.000 0.508 87 D N -1.995 118.418 120.400 0.022 0.000 2.677 87 D HA 0.558 5.198 4.640 0.000 0.000 0.298 87 D C 1.124 177.445 176.300 0.034 0.000 1.250 87 D CA 0.951 54.960 54.000 0.015 0.000 0.888 87 D CB 0.744 41.561 40.800 0.028 0.000 1.397 87 D HN 1.332 nan 8.370 nan 0.000 0.461 88 G N -0.257 108.559 108.800 0.028 0.000 2.162 88 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 88 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 88 G C 1.016 175.941 174.900 0.042 0.000 0.976 88 G CA 1.830 46.952 45.100 0.036 0.000 0.655 88 G HN 0.783 nan 8.290 nan 0.000 0.533 89 T N -2.495 112.078 114.554 0.032 0.000 2.759 89 T HA -0.122 4.228 4.350 0.000 0.000 0.269 89 T C 2.195 176.910 174.700 0.025 0.000 1.042 89 T CA 2.530 64.647 62.100 0.029 0.000 1.140 89 T CB -0.635 68.239 68.868 0.009 0.000 0.864 89 T HN 0.340 nan 8.240 nan 0.000 0.455 90 T N 1.662 116.227 114.554 0.019 0.000 2.777 90 T HA -0.068 4.282 4.350 0.000 0.000 0.266 90 T C 2.259 176.973 174.700 0.022 0.000 1.040 90 T CA 1.709 63.819 62.100 0.017 0.000 1.141 90 T CB -0.895 67.980 68.868 0.013 0.000 0.868 90 T HN 0.489 nan 8.240 nan 0.000 0.444 91 T N 2.089 116.658 114.554 0.025 0.000 2.622 91 T HA -0.106 4.244 4.350 0.000 0.000 0.266 91 T C 2.370 177.090 174.700 0.034 0.000 1.047 91 T CA 1.416 63.532 62.100 0.027 0.000 1.159 91 T CB -0.764 68.120 68.868 0.027 0.000 0.863 91 T HN 0.421 nan 8.240 nan 0.000 0.422 92 A N 1.202 124.050 122.820 0.046 0.000 1.909 92 A HA -0.271 4.049 4.320 0.000 0.000 0.221 92 A C 2.538 180.152 177.584 0.049 0.000 1.223 92 A CA 2.802 54.877 52.037 0.062 0.000 0.658 92 A CB -1.574 17.483 19.000 0.096 0.000 0.831 92 A HN 0.527 nan 8.150 nan 0.000 0.462 93 T N -0.491 114.086 114.554 0.038 0.000 2.720 93 T HA -0.115 4.235 4.350 0.000 0.000 0.268 93 T C 1.845 176.560 174.700 0.025 0.000 1.037 93 T CA 1.643 63.761 62.100 0.029 0.000 1.144 93 T CB -0.461 68.420 68.868 0.021 0.000 0.864 93 T HN 0.222 nan 8.240 nan 0.000 0.444 94 V N 1.161 121.089 119.914 0.024 0.000 2.515 94 V HA -0.062 4.058 4.120 0.000 0.000 0.250 94 V C 2.393 178.499 176.094 0.021 0.000 1.058 94 V CA 1.236 63.548 62.300 0.020 0.000 1.064 94 V CB -0.675 31.159 31.823 0.018 0.000 0.675 94 V HN 0.414 nan 8.190 nan 0.000 0.461 95 L N 0.108 121.346 121.223 0.024 0.000 2.044 95 L HA -0.079 4.261 4.340 0.000 0.000 0.205 95 L C 2.798 179.683 176.870 0.025 0.000 1.075 95 L CA 1.490 56.344 54.840 0.023 0.000 0.747 95 L CB -0.781 41.293 42.059 0.026 0.000 0.903 95 L HN 0.330 nan 8.230 nan 0.000 0.435 96 A N 0.456 123.295 122.820 0.031 0.000 1.892 96 A HA -0.325 3.995 4.320 0.000 0.000 0.218 96 A C 2.186 179.785 177.584 0.024 0.000 1.188 96 A CA 2.195 54.251 52.037 0.031 0.000 0.631 96 A CB -0.773 18.250 19.000 0.037 0.000 0.822 96 A HN 0.590 nan 8.150 nan 0.000 0.447 97 Q N -0.307 119.506 119.800 0.021 0.000 2.226 97 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 97 Q C 1.745 177.754 176.000 0.015 0.000 0.975 97 Q CA 2.091 57.904 55.803 0.017 0.000 0.866 97 Q CB -0.435 28.312 28.738 0.015 0.000 0.915 97 Q HN 0.512 nan 8.270 nan 0.000 0.440 98 A N 0.743 123.572 122.820 0.016 0.000 1.878 98 A HA 0.061 4.381 4.320 0.000 0.000 0.213 98 A C 2.090 179.682 177.584 0.013 0.000 1.192 98 A CA 0.923 52.968 52.037 0.013 0.000 0.619 98 A CB -0.474 18.534 19.000 0.013 0.000 0.837 98 A HN 0.423 nan 8.150 nan 0.000 0.446 99 I N 0.010 120.589 120.570 0.015 0.000 2.127 99 I HA -0.306 3.864 4.170 0.000 0.000 0.241 99 I C 2.330 178.455 176.117 0.014 0.000 1.075 99 I CA 1.561 62.870 61.300 0.015 0.000 1.334 99 I CB -0.497 37.513 38.000 0.018 0.000 1.040 99 I HN 0.292 nan 8.210 nan 0.000 0.405 100 I N 0.519 121.098 120.570 0.015 0.000 2.118 100 I HA -0.328 3.842 4.170 0.000 0.000 0.241 100 I C 2.627 178.751 176.117 0.011 0.000 1.070 100 I CA 1.968 63.277 61.300 0.014 0.000 1.327 100 I CB -0.727 37.282 38.000 0.015 0.000 1.034 100 I HN 0.269 nan 8.210 nan 0.000 0.405 101 T N -0.082 114.479 114.554 0.010 0.000 2.720 101 T HA -0.187 4.163 4.350 0.000 0.000 0.268 101 T C 1.846 176.551 174.700 0.007 0.000 1.037 101 T CA 1.351 63.456 62.100 0.008 0.000 1.144 101 T CB -0.197 68.676 68.868 0.008 0.000 0.864 101 T HN 0.272 nan 8.240 nan 0.000 0.444 102 E N 0.617 120.822 120.200 0.008 0.000 2.076 102 E HA 0.048 4.398 4.350 0.000 0.000 0.190 102 E C 2.538 179.142 176.600 0.007 0.000 0.979 102 E CA 0.973 57.378 56.400 0.007 0.000 0.807 102 E CB -1.002 28.702 29.700 0.007 0.000 0.761 102 E HN 0.513 nan 8.360 nan 0.000 0.454 103 G N 1.992 110.797 108.800 0.009 0.000 2.628 103 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 103 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 103 G C 1.694 176.598 174.900 0.008 0.000 1.240 103 G CA 1.304 46.409 45.100 0.009 0.000 0.792 103 G HN 0.251 nan 8.290 nan 0.000 0.593 104 L N 0.253 121.480 121.223 0.007 0.000 2.129 104 L HA -0.147 4.193 4.340 0.000 0.000 0.212 104 L C 2.835 179.708 176.870 0.004 0.000 1.087 104 L CA 1.629 56.472 54.840 0.006 0.000 0.757 104 L CB -0.406 41.656 42.059 0.004 0.000 0.896 104 L HN 0.246 nan 8.230 nan 0.000 0.434 105 K N 0.179 120.581 120.400 0.004 0.000 2.148 105 K HA -0.153 4.167 4.320 0.000 0.000 0.204 105 K C 2.149 178.752 176.600 0.003 0.000 1.050 105 K CA 1.205 57.494 56.287 0.003 0.000 0.942 105 K CB -0.002 32.500 32.500 0.003 0.000 0.724 105 K HN 0.323 nan 8.250 nan 0.000 0.446 106 A N 0.353 123.176 122.820 0.004 0.000 1.898 106 A HA -0.052 4.268 4.320 0.000 0.000 0.214 106 A C 2.140 179.727 177.584 0.005 0.000 1.183 106 A CA 0.922 52.962 52.037 0.005 0.000 0.622 106 A CB -0.374 18.629 19.000 0.005 0.000 0.824 106 A HN 0.118 nan 8.150 nan 0.000 0.444 107 V N 0.089 120.006 119.914 0.006 0.000 2.392 107 V HA -0.263 3.857 4.120 0.000 0.000 0.249 107 V C 2.911 179.008 176.094 0.005 0.000 1.059 107 V CA 1.893 64.197 62.300 0.006 0.000 1.051 107 V CB -1.043 30.785 31.823 0.008 0.000 0.658 107 V HN 0.588 nan 8.190 nan 0.000 0.455 108 A N -0.471 122.351 122.820 0.004 0.000 2.168 108 A HA 0.184 4.504 4.320 0.000 0.000 0.215 108 A C 2.155 179.740 177.584 0.002 0.000 1.152 108 A CA 1.285 53.323 52.037 0.002 0.000 0.716 108 A CB -0.379 18.621 19.000 0.001 0.000 0.794 108 A HN 0.558 nan 8.150 nan 0.000 0.465 109 A N -1.905 120.917 122.820 0.002 0.000 2.251 109 A HA 0.432 4.752 4.320 0.000 0.000 0.209 109 A C 1.711 179.296 177.584 0.002 0.000 1.187 109 A CA 1.149 53.187 52.037 0.002 0.000 0.823 109 A CB -0.583 18.419 19.000 0.002 0.000 0.846 109 A HN 1.703 nan 8.150 nan 0.000 0.486 110 G N -1.992 106.809 108.800 0.003 0.000 2.179 110 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 110 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 110 G C 0.212 175.114 174.900 0.004 0.000 0.990 110 G CA 0.247 45.349 45.100 0.003 0.000 0.646 110 G HN 0.343 nan 8.290 nan 0.000 0.517 111 M N 0.863 120.466 119.600 0.004 0.000 2.240 111 M HA 0.323 4.803 4.480 0.000 0.000 0.317 111 M C 0.753 177.057 176.300 0.006 0.000 1.087 111 M CA -0.024 55.279 55.300 0.005 0.000 1.176 111 M CB 0.306 32.909 32.600 0.005 0.000 1.439 111 M HN 0.281 nan 8.290 nan 0.000 0.452 112 N N 2.444 121.148 118.700 0.007 0.000 2.420 112 N HA 0.268 5.008 4.740 0.000 0.000 0.249 112 N C -2.324 173.192 175.510 0.010 0.000 1.033 112 N CA -1.946 51.109 53.050 0.008 0.000 0.944 112 N CB 0.942 39.433 38.487 0.008 0.000 1.113 112 N HN 0.188 nan 8.380 nan 0.000 0.502 113 P HA -0.169 nan 4.420 nan 0.000 0.216 113 P C 1.269 178.577 177.300 0.013 0.000 1.153 113 P CA 1.092 64.200 63.100 0.012 0.000 0.858 113 P CB 0.129 31.838 31.700 0.015 0.000 0.789 114 M N -0.871 118.737 119.600 0.013 0.000 2.374 114 M HA -0.107 4.373 4.480 0.000 0.000 0.264 114 M C 1.085 177.392 176.300 0.011 0.000 1.067 114 M CA 1.625 56.933 55.300 0.013 0.000 1.103 114 M CB -1.029 31.579 32.600 0.013 0.000 1.402 114 M HN -0.207 nan 8.290 nan 0.000 0.444 115 D N -0.707 119.699 120.400 0.010 0.000 2.149 115 D HA 0.002 4.642 4.640 0.000 0.000 0.206 115 D C 2.035 178.341 176.300 0.009 0.000 0.967 115 D CA 0.985 54.991 54.000 0.009 0.000 0.848 115 D CB -0.207 40.597 40.800 0.007 0.000 0.998 115 D HN 0.325 nan 8.370 nan 0.000 0.474 116 L N 1.009 122.237 121.223 0.009 0.000 2.043 116 L HA -0.229 4.111 4.340 0.000 0.000 0.212 116 L C 2.500 179.376 176.870 0.010 0.000 1.075 116 L CA 1.308 56.153 54.840 0.009 0.000 0.752 116 L CB -0.401 41.663 42.059 0.009 0.000 0.891 116 L HN 0.033 nan 8.230 nan 0.000 0.432 117 K N 0.362 120.769 120.400 0.011 0.000 2.009 117 K HA -0.201 4.119 4.320 0.000 0.000 0.210 117 K C 2.306 178.913 176.600 0.011 0.000 1.049 117 K CA 1.423 57.717 56.287 0.013 0.000 0.929 117 K CB -0.052 32.457 32.500 0.015 0.000 0.714 117 K HN 0.183 nan 8.250 nan 0.000 0.440 118 R N -0.209 120.297 120.500 0.010 0.000 2.105 118 R HA -0.122 4.218 4.340 0.000 0.000 0.239 118 R C 2.422 178.726 176.300 0.008 0.000 1.135 118 R CA 1.360 57.466 56.100 0.009 0.000 0.967 118 R CB -0.583 29.722 30.300 0.008 0.000 0.861 118 R HN 0.442 nan 8.270 nan 0.000 0.442 119 G N 1.609 110.413 108.800 0.007 0.000 2.484 119 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 119 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 119 G C 1.472 176.375 174.900 0.006 0.000 1.219 119 G CA 0.639 45.742 45.100 0.006 0.000 0.791 119 G HN 0.139 nan 8.290 nan 0.000 0.550 120 I N 1.298 121.873 120.570 0.008 0.000 2.143 120 I HA -0.263 3.907 4.170 0.000 0.000 0.245 120 I C 2.403 178.524 176.117 0.007 0.000 1.068 120 I CA 1.798 63.103 61.300 0.008 0.000 1.326 120 I CB -0.149 37.857 38.000 0.011 0.000 1.028 120 I HN 0.109 nan 8.210 nan 0.000 0.412 121 D N 0.244 120.648 120.400 0.008 0.000 2.117 121 D HA -0.194 4.446 4.640 0.000 0.000 0.198 121 D C 2.095 178.396 176.300 0.003 0.000 0.982 121 D CA 1.111 55.115 54.000 0.006 0.000 0.828 121 D CB -0.261 40.545 40.800 0.009 0.000 0.967 121 D HN 0.322 nan 8.370 nan 0.000 0.464 122 K N 0.737 121.139 120.400 0.003 0.000 2.026 122 K HA -0.103 4.217 4.320 0.000 0.000 0.208 122 K C 2.046 178.646 176.600 0.000 0.000 1.048 122 K CA 1.235 57.523 56.287 0.002 0.000 0.929 122 K CB -0.033 32.469 32.500 0.003 0.000 0.713 122 K HN 0.007 nan 8.250 nan 0.000 0.439 123 A N 0.601 123.422 122.820 0.001 0.000 1.908 123 A HA -0.133 4.187 4.320 0.000 0.000 0.218 123 A C 2.228 179.811 177.584 -0.002 0.000 1.181 123 A CA 1.726 53.764 52.037 0.001 0.000 0.627 123 A CB -0.652 18.349 19.000 0.002 0.000 0.818 123 A HN 0.190 nan 8.150 nan 0.000 0.445 124 V N -0.169 119.743 119.914 -0.004 0.000 2.427 124 V HA -0.204 3.916 4.120 0.000 0.000 0.248 124 V C 2.699 178.785 176.094 -0.014 0.000 1.051 124 V CA 2.372 64.666 62.300 -0.010 0.000 1.048 124 V CB -1.166 30.650 31.823 -0.012 0.000 0.666 124 V HN 0.635 nan 8.190 nan 0.000 0.456 125 T N 0.314 114.862 114.554 -0.011 0.000 2.881 125 T HA -0.130 4.221 4.350 0.000 0.000 0.270 125 T C 1.947 176.642 174.700 -0.010 0.000 1.068 125 T CA 1.476 63.569 62.100 -0.011 0.000 1.131 125 T CB -0.285 68.579 68.868 -0.006 0.000 0.871 125 T HN 0.570 nan 8.240 nan 0.000 0.479 126 A N 1.296 124.112 122.820 -0.007 0.000 1.878 126 A HA 0.454 4.774 4.320 0.000 0.000 0.213 126 A C 2.659 180.239 177.584 -0.006 0.000 1.192 126 A CA 1.211 53.245 52.037 -0.005 0.000 0.619 126 A CB -1.043 17.956 19.000 -0.002 0.000 0.837 126 A HN 0.463 nan 8.150 nan 0.000 0.446 127 A N -0.374 122.442 122.820 -0.007 0.000 1.940 127 A HA -0.018 4.302 4.320 0.000 0.000 0.219 127 A C 2.189 179.766 177.584 -0.012 0.000 1.176 127 A CA 1.837 53.870 52.037 -0.007 0.000 0.631 127 A CB -0.843 18.153 19.000 -0.007 0.000 0.814 127 A HN 0.358 nan 8.150 nan 0.000 0.446 128 V N -0.107 119.797 119.914 -0.018 0.000 2.358 128 V HA -0.184 3.936 4.120 0.000 0.000 0.246 128 V C 2.610 178.694 176.094 -0.016 0.000 1.047 128 V CA 2.082 64.368 62.300 -0.024 0.000 1.035 128 V CB -0.659 31.144 31.823 -0.034 0.000 0.658 128 V HN 0.465 nan 8.190 nan 0.000 0.452 129 E N -0.014 120.179 120.200 -0.012 0.000 2.085 129 E HA -0.202 4.148 4.350 0.000 0.000 0.194 129 E C 2.321 178.919 176.600 -0.005 0.000 0.994 129 E CA 1.139 57.535 56.400 -0.008 0.000 0.801 129 E CB -0.285 29.412 29.700 -0.005 0.000 0.743 129 E HN 0.520 nan 8.360 nan 0.000 0.453 130 E N 0.229 120.427 120.200 -0.004 0.000 2.072 130 E HA -0.099 4.251 4.350 0.000 0.000 0.191 130 E C 2.404 179.004 176.600 0.000 0.000 0.985 130 E CA 0.403 56.803 56.400 -0.000 0.000 0.801 130 E CB -0.258 29.443 29.700 0.001 0.000 0.750 130 E HN 0.287 nan 8.360 nan 0.000 0.452 131 L N 0.516 121.737 121.223 -0.002 0.000 2.046 131 L HA -0.207 4.133 4.340 0.000 0.000 0.208 131 L C 2.430 179.299 176.870 -0.002 0.000 1.077 131 L CA 1.201 56.040 54.840 -0.002 0.000 0.747 131 L CB -0.304 41.751 42.059 -0.007 0.000 0.896 131 L HN 0.015 nan 8.230 nan 0.000 0.432 132 K N -0.035 120.363 120.400 -0.004 0.000 2.160 132 K HA -0.179 4.141 4.320 0.000 0.000 0.206 132 K C 2.084 178.684 176.600 0.000 0.000 1.047 132 K CA 1.446 57.731 56.287 -0.003 0.000 0.930 132 K CB -0.310 32.187 32.500 -0.005 0.000 0.720 132 K HN 0.347 nan 8.250 nan 0.000 0.450 133 A N 0.029 122.850 122.820 0.001 0.000 1.854 133 A HA -0.089 4.231 4.320 0.000 0.000 0.214 133 A C 1.990 179.578 177.584 0.005 0.000 1.192 133 A CA 1.080 53.119 52.037 0.003 0.000 0.611 133 A CB -0.538 18.464 19.000 0.003 0.000 0.832 133 A HN 0.171 nan 8.150 nan 0.000 0.442 134 L N 0.428 121.655 121.223 0.007 0.000 2.131 134 L HA -0.030 4.310 4.340 0.000 0.000 0.210 134 L C 1.735 178.611 176.870 0.010 0.000 1.092 134 L CA 1.355 56.201 54.840 0.010 0.000 0.759 134 L CB -0.522 41.544 42.059 0.012 0.000 0.903 134 L HN 0.374 nan 8.230 nan 0.000 0.435 135 S N -0.177 115.527 115.700 0.007 0.000 2.544 135 S HA 0.233 4.703 4.470 0.000 0.000 0.290 135 S C -0.166 174.438 174.600 0.007 0.000 1.276 135 S CA -0.445 57.759 58.200 0.007 0.000 1.075 135 S CB 0.091 63.294 63.200 0.004 0.000 0.849 135 S HN 0.151 nan 8.310 nan 0.000 0.494 136 V N 3.311 123.230 119.914 0.008 0.000 2.667 136 V HA 0.733 4.853 4.120 0.000 0.000 0.308 136 V C -2.630 173.468 176.094 0.007 0.000 1.048 136 V CA -2.710 59.594 62.300 0.008 0.000 0.928 136 V CB 0.794 32.622 31.823 0.009 0.000 1.004 136 V HN 0.685 nan 8.190 nan 0.000 0.444 137 P HA 0.193 nan 4.420 nan 0.000 0.269 137 P C -0.627 176.676 177.300 0.006 0.000 1.211 137 P CA -0.058 63.045 63.100 0.005 0.000 0.781 137 P CB 0.353 32.056 31.700 0.004 0.000 0.877 138 C N 1.897 121.200 119.300 0.005 0.000 2.660 138 C HA 0.551 5.011 4.460 0.000 0.000 0.336 138 C C 0.975 175.968 174.990 0.004 0.000 1.058 138 C CA 0.553 59.575 59.018 0.006 0.000 1.368 138 C CB -0.778 26.966 27.740 0.007 0.000 1.884 138 C HN 0.693 nan 8.230 nan 0.000 0.454 139 S N 2.208 117.910 115.700 0.004 0.000 2.769 139 S HA 0.199 4.669 4.470 0.000 0.000 0.258 139 S C 0.008 174.609 174.600 0.002 0.000 1.080 139 S CA 0.250 58.451 58.200 0.003 0.000 0.943 139 S CB -0.336 62.865 63.200 0.002 0.000 0.893 139 S HN 0.857 nan 8.310 nan 0.000 0.490 140 D N 2.317 122.719 120.400 0.003 0.000 2.414 140 D HA 0.275 4.915 4.640 0.000 0.000 0.242 140 D C 0.673 176.975 176.300 0.003 0.000 1.129 140 D CA -0.004 53.998 54.000 0.002 0.000 0.885 140 D CB 1.234 42.035 40.800 0.003 0.000 1.198 140 D HN 0.098 nan 8.370 nan 0.000 0.437 141 S N 1.400 117.101 115.700 0.002 0.000 2.392 141 S HA -0.257 4.213 4.470 0.000 0.000 0.232 141 S C 1.605 176.206 174.600 0.002 0.000 1.041 141 S CA 1.665 59.866 58.200 0.002 0.000 1.026 141 S CB -0.251 62.950 63.200 0.001 0.000 0.845 141 S HN 0.691 nan 8.310 nan 0.000 0.465 142 K N 1.092 121.494 120.400 0.002 0.000 2.057 142 K HA -0.059 4.261 4.320 0.000 0.000 0.207 142 K C 2.215 178.817 176.600 0.003 0.000 1.049 142 K CA 1.228 57.516 56.287 0.002 0.000 0.931 142 K CB -0.358 32.144 32.500 0.002 0.000 0.714 142 K HN 0.299 nan 8.250 nan 0.000 0.440 143 A N 1.203 124.026 122.820 0.004 0.000 1.902 143 A HA -0.115 4.205 4.320 0.000 0.000 0.217 143 A C 2.100 179.687 177.584 0.005 0.000 1.181 143 A CA 1.393 53.433 52.037 0.005 0.000 0.623 143 A CB -0.545 18.459 19.000 0.005 0.000 0.818 143 A HN 0.357 nan 8.150 nan 0.000 0.443 144 I N -0.198 120.375 120.570 0.005 0.000 2.179 144 I HA -0.307 3.863 4.170 0.000 0.000 0.242 144 I C 2.979 179.100 176.117 0.007 0.000 1.088 144 I CA 1.137 62.441 61.300 0.007 0.000 1.357 144 I CB -0.288 37.715 38.000 0.005 0.000 1.051 144 I HN 0.359 nan 8.210 nan 0.000 0.409 145 A N -0.174 122.649 122.820 0.005 0.000 1.940 145 A HA -0.299 4.021 4.320 0.000 0.000 0.219 145 A C 2.220 179.807 177.584 0.004 0.000 1.176 145 A CA 1.818 53.858 52.037 0.005 0.000 0.631 145 A CB -0.619 18.382 19.000 0.003 0.000 0.814 145 A HN 0.497 nan 8.150 nan 0.000 0.446 146 Q N -0.716 119.087 119.800 0.004 0.000 2.046 146 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 146 Q C 2.311 178.314 176.000 0.004 0.000 0.975 146 Q CA 1.933 57.737 55.803 0.002 0.000 0.836 146 Q CB -0.448 28.291 28.738 0.001 0.000 0.896 146 Q HN 0.754 nan 8.270 nan 0.000 0.428 147 V N -1.369 118.550 119.914 0.008 0.000 2.343 147 V HA -0.116 4.004 4.120 0.000 0.000 0.247 147 V C 1.951 178.054 176.094 0.014 0.000 1.051 147 V CA 2.252 64.558 62.300 0.012 0.000 1.036 147 V CB -1.457 30.375 31.823 0.015 0.000 0.654 147 V HN 0.379 nan 8.190 nan 0.000 0.451 148 G N -0.063 108.746 108.800 0.015 0.000 2.513 148 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 148 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 148 G C 1.606 176.513 174.900 0.012 0.000 1.160 148 G CA 1.879 46.989 45.100 0.017 0.000 0.767 148 G HN 0.522 nan 8.290 nan 0.000 0.571 149 T N 0.991 115.549 114.554 0.007 0.000 2.708 149 T HA -0.092 4.258 4.350 0.000 0.000 0.266 149 T C 2.392 177.092 174.700 0.000 0.000 1.037 149 T CA 1.221 63.322 62.100 0.002 0.000 1.146 149 T CB -0.158 68.709 68.868 -0.002 0.000 0.865 149 T HN 0.148 nan 8.240 nan 0.000 0.435 150 I N 0.707 121.277 120.570 0.000 0.000 2.353 150 I HA -0.079 4.091 4.170 0.000 0.000 0.248 150 I C 2.633 178.751 176.117 0.003 0.000 1.119 150 I CA 0.794 62.093 61.300 -0.002 0.000 1.417 150 I CB -0.432 37.567 38.000 -0.002 0.000 1.078 150 I HN 0.136 nan 8.210 nan 0.000 0.421 151 S N 0.220 115.926 115.700 0.009 0.000 2.370 151 S HA -0.103 4.367 4.470 0.000 0.000 0.226 151 S C 1.821 176.426 174.600 0.008 0.000 1.033 151 S CA 1.282 59.490 58.200 0.012 0.000 1.011 151 S CB -0.270 62.944 63.200 0.022 0.000 0.852 151 S HN 0.443 nan 8.310 nan 0.000 0.457 152 A N 1.041 123.866 122.820 0.007 0.000 2.648 152 A HA 0.348 4.668 4.320 0.000 0.000 0.269 152 A C 0.520 178.104 177.584 0.000 0.000 1.392 152 A CA -0.078 51.962 52.037 0.005 0.000 1.019 152 A CB -1.263 17.741 19.000 0.007 0.000 1.009 152 A HN 0.754 nan 8.150 nan 0.000 0.565 153 N N 0.314 119.013 118.700 -0.002 0.000 2.688 153 N HA -0.217 4.523 4.740 0.000 0.000 0.258 153 N C -0.105 175.400 175.510 -0.008 0.000 1.016 153 N CA 0.431 53.478 53.050 -0.005 0.000 0.747 153 N CB -0.849 37.635 38.487 -0.005 0.000 0.895 153 N HN 0.456 nan 8.380 nan 0.000 0.543 154 S N -0.370 115.324 115.700 -0.010 0.000 3.749 154 S HA -0.200 4.270 4.470 0.000 0.000 0.348 154 S C -0.607 173.986 174.600 -0.011 0.000 1.045 154 S CA 0.956 59.148 58.200 -0.013 0.000 1.051 154 S CB -0.654 62.534 63.200 -0.020 0.000 0.898 154 S HN 0.679 nan 8.310 nan 0.000 0.472 155 D N 0.904 121.300 120.400 -0.006 0.000 2.473 155 D HA 0.282 4.922 4.640 0.000 0.000 0.226 155 D C 1.086 177.384 176.300 -0.003 0.000 1.089 155 D CA -0.470 53.527 54.000 -0.004 0.000 0.883 155 D CB 0.589 41.388 40.800 -0.002 0.000 1.029 155 D HN 0.391 nan 8.370 nan 0.000 0.517 156 E N 1.009 121.206 120.200 -0.005 0.000 2.171 156 E HA -0.149 4.201 4.350 0.000 0.000 0.197 156 E C 1.198 177.797 176.600 -0.001 0.000 0.997 156 E CA 1.308 57.705 56.400 -0.004 0.000 0.810 156 E CB 0.401 30.098 29.700 -0.006 0.000 0.738 156 E HN 0.506 nan 8.360 nan 0.000 0.467 157 T N 0.402 114.955 114.554 -0.001 0.000 2.821 157 T HA -0.098 4.253 4.350 0.000 0.000 0.267 157 T C 2.144 176.846 174.700 0.003 0.000 1.046 157 T CA 1.008 63.109 62.100 0.001 0.000 1.139 157 T CB -0.203 68.665 68.868 0.000 0.000 0.871 157 T HN -0.004 nan 8.240 nan 0.000 0.454 158 V N 1.747 121.663 119.914 0.004 0.000 2.358 158 V HA -0.063 4.057 4.120 0.000 0.000 0.246 158 V C 2.892 178.991 176.094 0.009 0.000 1.047 158 V CA 1.824 64.129 62.300 0.008 0.000 1.035 158 V CB -1.587 30.242 31.823 0.009 0.000 0.658 158 V HN 0.575 nan 8.190 nan 0.000 0.452 159 G N 0.319 109.123 108.800 0.006 0.000 2.587 159 G HA2 -0.381 3.579 3.960 0.000 0.000 0.217 159 G HA3 -0.381 3.579 3.960 0.000 0.000 0.217 159 G C 1.554 176.457 174.900 0.006 0.000 1.240 159 G CA 1.402 46.506 45.100 0.006 0.000 0.794 159 G HN 0.455 nan 8.290 nan 0.000 0.580 160 K N -0.199 120.203 120.400 0.003 0.000 2.089 160 K HA -0.117 4.203 4.320 0.000 0.000 0.210 160 K C 2.336 178.938 176.600 0.004 0.000 1.048 160 K CA 1.167 57.455 56.287 0.003 0.000 0.926 160 K CB -0.677 31.823 32.500 0.001 0.000 0.714 160 K HN 0.251 nan 8.250 nan 0.000 0.448 161 L N 0.373 121.599 121.223 0.005 0.000 2.056 161 L HA 0.036 4.376 4.340 0.000 0.000 0.207 161 L C 2.070 178.944 176.870 0.007 0.000 1.078 161 L CA 1.515 56.359 54.840 0.005 0.000 0.749 161 L CB -0.452 41.611 42.059 0.007 0.000 0.901 161 L HN 0.267 nan 8.230 nan 0.000 0.433 162 I N -1.054 119.521 120.570 0.009 0.000 2.286 162 I HA -0.231 3.939 4.170 0.000 0.000 0.245 162 I C 2.529 178.650 176.117 0.007 0.000 1.104 162 I CA 1.042 62.349 61.300 0.010 0.000 1.397 162 I CB -0.457 37.551 38.000 0.015 0.000 1.072 162 I HN 0.242 nan 8.210 nan 0.000 0.417 163 A N 0.272 123.096 122.820 0.006 0.000 1.883 163 A HA -0.278 4.042 4.320 0.000 0.000 0.217 163 A C 2.241 179.827 177.584 0.003 0.000 1.186 163 A CA 1.956 53.995 52.037 0.004 0.000 0.624 163 A CB -0.691 18.311 19.000 0.004 0.000 0.822 163 A HN 0.437 nan 8.150 nan 0.000 0.444 164 E N -0.575 119.627 120.200 0.003 0.000 2.110 164 E HA -0.121 4.229 4.350 0.000 0.000 0.193 164 E C 2.325 178.926 176.600 0.002 0.000 0.988 164 E CA 0.836 57.237 56.400 0.002 0.000 0.804 164 E CB -0.252 29.449 29.700 0.002 0.000 0.745 164 E HN 0.636 nan 8.360 nan 0.000 0.458 165 A N 1.138 123.960 122.820 0.003 0.000 1.835 165 A HA -0.218 4.102 4.320 0.000 0.000 0.215 165 A C 2.171 179.755 177.584 0.001 0.000 1.199 165 A CA 1.596 53.634 52.037 0.002 0.000 0.615 165 A CB -0.568 18.434 19.000 0.004 0.000 0.838 165 A HN 0.147 nan 8.150 nan 0.000 0.444 166 M N -0.867 118.733 119.600 0.000 0.000 2.149 166 M HA -0.205 4.275 4.480 0.000 0.000 0.261 166 M C 1.848 178.147 176.300 -0.001 0.000 1.064 166 M CA 2.043 57.343 55.300 -0.001 0.000 1.102 166 M CB -0.671 31.928 32.600 -0.001 0.000 1.369 166 M HN 0.546 nan 8.290 nan 0.000 0.408 167 D N 0.347 120.747 120.400 -0.000 0.000 2.149 167 D HA -0.157 4.483 4.640 0.000 0.000 0.198 167 D C 1.906 178.205 176.300 -0.001 0.000 0.990 167 D CA 1.408 55.408 54.000 -0.001 0.000 0.839 167 D CB 0.223 41.023 40.800 -0.000 0.000 0.948 167 D HN 0.165 nan 8.370 nan 0.000 0.460 168 K N -0.918 119.482 120.400 -0.001 0.000 2.202 168 K HA 0.049 4.369 4.320 0.000 0.000 0.201 168 K C 1.931 178.530 176.600 -0.001 0.000 1.051 168 K CA 0.703 56.989 56.287 -0.001 0.000 0.977 168 K CB 0.408 32.907 32.500 -0.001 0.000 0.792 168 K HN 0.126 nan 8.250 nan 0.000 0.469 169 V N -2.690 117.223 119.914 -0.001 0.000 2.788 169 V HA 0.311 4.431 4.120 0.000 0.000 0.251 169 V C 1.025 177.118 176.094 -0.003 0.000 1.068 169 V CA 0.644 62.943 62.300 -0.002 0.000 1.090 169 V CB -0.827 30.994 31.823 -0.002 0.000 0.710 169 V HN 0.359 nan 8.190 nan 0.000 0.467 170 G N 0.407 109.205 108.800 -0.003 0.000 2.548 170 G HA2 -0.187 3.773 3.960 0.000 0.000 0.208 170 G HA3 -0.187 3.773 3.960 0.000 0.000 0.208 170 G C 0.164 175.060 174.900 -0.006 0.000 1.308 170 G CA 0.199 45.296 45.100 -0.004 0.000 0.924 170 G HN 0.289 nan 8.290 nan 0.000 0.540 171 K N 0.075 120.471 120.400 -0.006 0.000 2.202 171 K HA 0.157 4.477 4.320 0.000 0.000 0.201 171 K C 1.584 178.178 176.600 -0.011 0.000 1.051 171 K CA 0.927 57.209 56.287 -0.008 0.000 0.977 171 K CB 0.102 32.598 32.500 -0.007 0.000 0.792 171 K HN 0.444 nan 8.250 nan 0.000 0.469 172 E N 1.017 121.211 120.200 -0.010 0.000 2.320 172 E HA 0.059 4.409 4.350 0.000 0.000 0.189 172 E C 0.017 176.610 176.600 -0.012 0.000 1.100 172 E CA -0.124 56.269 56.400 -0.012 0.000 1.009 172 E CB 0.622 30.316 29.700 -0.011 0.000 1.145 172 E HN 0.200 nan 8.360 nan 0.000 0.454 173 G N 0.257 109.050 108.800 -0.011 0.000 2.481 173 G HA2 0.448 4.408 3.960 0.000 0.000 0.315 173 G HA3 0.448 4.408 3.960 0.000 0.000 0.315 173 G C -0.426 174.468 174.900 -0.011 0.000 1.231 173 G CA -0.457 44.638 45.100 -0.009 0.000 0.968 173 G HN -0.025 nan 8.290 nan 0.000 0.482 174 V N 1.069 120.978 119.914 -0.008 0.000 2.532 174 V HA 0.543 4.663 4.120 0.000 0.000 0.295 174 V C -0.158 175.934 176.094 -0.004 0.000 1.041 174 V CA -0.556 61.739 62.300 -0.008 0.000 0.926 174 V CB 1.428 33.249 31.823 -0.003 0.000 0.992 174 V HN 0.577 nan 8.190 nan 0.000 0.457 175 I N 3.517 124.083 120.570 -0.005 0.000 2.447 175 I HA 0.487 4.657 4.170 0.000 0.000 0.287 175 I C 0.186 176.308 176.117 0.008 0.000 1.023 175 I CA -0.110 61.191 61.300 0.002 0.000 1.083 175 I CB 2.216 40.216 38.000 0.000 0.000 1.245 175 I HN 0.786 nan 8.210 nan 0.000 0.434 176 T N 2.831 117.394 114.554 0.016 0.000 2.950 176 T HA 0.731 5.081 4.350 0.000 0.000 0.288 176 T C -0.585 174.131 174.700 0.027 0.000 1.035 176 T CA -0.944 61.171 62.100 0.025 0.000 1.028 176 T CB 2.425 71.309 68.868 0.027 0.000 1.109 176 T HN 0.324 nan 8.240 nan 0.000 0.514 177 V N 1.112 121.046 119.914 0.034 0.000 2.577 177 V HA 0.691 4.811 4.120 0.000 0.000 0.303 177 V C -1.447 174.663 176.094 0.027 0.000 1.042 177 V CA -0.525 61.793 62.300 0.030 0.000 0.872 177 V CB 1.327 33.172 31.823 0.038 0.000 0.998 177 V HN 1.112 nan 8.190 nan 0.000 0.423 178 E N 3.658 123.870 120.200 0.020 0.000 2.445 178 E HA 0.547 4.897 4.350 0.000 0.000 0.273 178 E C -1.670 174.938 176.600 0.013 0.000 0.961 178 E CA -1.142 55.269 56.400 0.017 0.000 0.807 178 E CB 1.185 30.895 29.700 0.015 0.000 1.362 178 E HN 0.587 nan 8.360 nan 0.000 0.453 179 D N 0.893 121.300 120.400 0.011 0.000 2.425 179 D HA 0.243 4.883 4.640 0.000 0.000 0.247 179 D C 0.126 176.430 176.300 0.006 0.000 1.147 179 D CA 0.279 54.284 54.000 0.009 0.000 0.879 179 D CB 1.035 41.840 40.800 0.008 0.000 1.179 179 D HN 0.526 nan 8.370 nan 0.000 0.456 180 G N 0.139 108.943 108.800 0.005 0.000 2.502 180 G HA2 0.356 4.316 3.960 0.000 0.000 0.305 180 G HA3 0.356 4.316 3.960 0.000 0.000 0.305 180 G C 1.074 175.976 174.900 0.002 0.000 1.190 180 G CA -0.278 44.824 45.100 0.004 0.000 0.933 180 G HN 0.416 nan 8.290 nan 0.000 0.503 181 T N -1.571 112.984 114.554 0.001 0.000 2.901 181 T HA 0.217 4.567 4.350 0.000 0.000 0.252 181 T C 1.596 176.296 174.700 0.001 0.000 1.035 181 T CA 0.896 62.996 62.100 0.001 0.000 1.142 181 T CB -0.479 68.388 68.868 -0.001 0.000 0.869 181 T HN 0.723 nan 8.240 nan 0.000 0.442 182 G N 0.644 109.444 108.800 0.000 0.000 2.489 182 G HA2 0.476 4.436 3.960 0.000 0.000 0.271 182 G HA3 0.476 4.436 3.960 0.000 0.000 0.271 182 G C 0.571 175.471 174.900 0.000 0.000 1.427 182 G CA -0.577 44.523 45.100 0.000 0.000 1.057 182 G HN 0.319 nan 8.290 nan 0.000 0.532 183 L N -0.750 120.473 121.223 0.000 0.000 2.416 183 L HA 0.126 4.466 4.340 0.000 0.000 0.216 183 L C 0.600 177.471 176.870 0.000 0.000 1.098 183 L CA 0.680 55.520 54.840 0.000 0.000 0.840 183 L CB -0.198 41.861 42.059 -0.000 0.000 0.981 183 L HN 0.516 nan 8.230 nan 0.000 0.462 184 Q N -0.491 119.310 119.800 0.000 0.000 2.257 184 Q HA 0.303 4.643 4.340 0.000 0.000 0.262 184 Q C -0.682 175.319 176.000 0.001 0.000 0.997 184 Q CA -0.714 55.090 55.803 0.001 0.000 0.873 184 Q CB 0.817 29.555 28.738 -0.000 0.000 1.312 184 Q HN -0.011 nan 8.270 nan 0.000 0.450 185 D N 1.095 121.496 120.400 0.002 0.000 2.382 185 D HA 0.100 4.740 4.640 0.000 0.000 0.240 185 D C -0.510 175.791 176.300 0.002 0.000 1.146 185 D CA 0.199 54.201 54.000 0.003 0.000 0.897 185 D CB 0.945 41.747 40.800 0.004 0.000 1.197 185 D HN 0.586 nan 8.370 nan 0.000 0.432 186 E N 0.563 120.765 120.200 0.003 0.000 2.304 186 E HA 0.328 4.678 4.350 0.000 0.000 0.277 186 E C -1.879 174.723 176.600 0.003 0.000 0.898 186 E CA -0.768 55.633 56.400 0.002 0.000 0.764 186 E CB 1.829 31.529 29.700 0.001 0.000 1.216 186 E HN 0.169 nan 8.360 nan 0.000 0.419 187 L N 4.044 125.268 121.223 0.002 0.000 2.296 187 L HA 0.516 4.856 4.340 0.000 0.000 0.286 187 L C -1.391 175.479 176.870 0.000 0.000 1.023 187 L CA -0.144 54.697 54.840 0.002 0.000 0.812 187 L CB 1.381 43.441 42.059 0.002 0.000 1.223 187 L HN 0.426 nan 8.230 nan 0.000 0.421 188 D N 4.446 124.847 120.400 0.000 0.000 2.391 188 D HA 0.440 5.080 4.640 0.000 0.000 0.245 188 D C -1.033 175.266 176.300 -0.001 0.000 1.069 188 D CA -0.052 53.947 54.000 -0.002 0.000 0.831 188 D CB 2.527 43.325 40.800 -0.003 0.000 1.204 188 D HN 0.273 nan 8.370 nan 0.000 0.503 189 V N 2.585 122.498 119.914 -0.002 0.000 2.448 189 V HA 0.295 4.415 4.120 0.000 0.000 0.295 189 V C 0.100 176.192 176.094 -0.003 0.000 1.025 189 V CA -0.822 61.477 62.300 -0.002 0.000 0.859 189 V CB 2.014 33.836 31.823 -0.001 0.000 0.988 189 V HN 0.264 nan 8.190 nan 0.000 0.431 190 V N 4.503 124.416 119.914 -0.002 0.000 2.370 190 V HA 0.419 4.539 4.120 0.000 0.000 0.279 190 V C 0.185 176.279 176.094 0.000 0.000 1.029 190 V CA -0.693 61.604 62.300 -0.004 0.000 0.870 190 V CB 1.315 33.135 31.823 -0.005 0.000 0.984 190 V HN 0.785 nan 8.190 nan 0.000 0.451 191 E N 2.882 123.081 120.200 -0.001 0.000 2.301 191 E HA 0.557 4.907 4.350 0.000 0.000 0.275 191 E C 0.833 177.437 176.600 0.006 0.000 1.030 191 E CA 0.785 57.186 56.400 0.001 0.000 0.852 191 E CB 1.769 31.468 29.700 -0.001 0.000 1.060 191 E HN 0.958 nan 8.360 nan 0.000 0.401 192 G N 2.553 111.359 108.800 0.009 0.000 2.547 192 G HA2 -0.317 3.643 3.960 0.000 0.000 0.271 192 G HA3 -0.317 3.643 3.960 0.000 0.000 0.271 192 G C -0.138 174.778 174.900 0.026 0.000 1.209 192 G CA 0.299 45.408 45.100 0.016 0.000 0.959 192 G HN 0.532 nan 8.290 nan 0.000 0.563 193 M N 0.964 120.589 119.600 0.043 0.000 2.364 193 M HA 0.677 5.157 4.480 0.000 0.000 0.334 193 M C -0.401 175.959 176.300 0.101 0.000 1.107 193 M CA -0.570 54.774 55.300 0.073 0.000 0.988 193 M CB 1.568 34.219 32.600 0.086 0.000 1.673 193 M HN 0.904 nan 8.290 nan 0.000 0.441 194 Q N 4.564 124.433 119.800 0.115 0.000 2.377 194 Q HA 0.609 4.949 4.340 0.000 0.000 0.279 194 Q C -2.227 173.873 176.000 0.167 0.000 1.049 194 Q CA -0.694 55.154 55.803 0.074 0.000 0.825 194 Q CB 2.386 31.111 28.738 -0.023 0.000 1.401 194 Q HN 0.735 nan 8.270 nan 0.000 0.404 195 F N -0.631 119.309 119.950 -0.016 0.000 2.613 195 F HA 0.504 5.031 4.527 0.000 0.000 0.314 195 F C -0.790 174.998 175.800 -0.020 0.000 1.075 195 F CA -1.219 56.768 58.000 -0.021 0.000 0.945 195 F CB 1.102 40.085 39.000 -0.030 0.000 1.310 195 F HN 0.321 nan 8.300 nan 0.000 0.467 196 D N 2.547 123.018 120.400 0.118 0.000 2.441 196 D HA 0.222 4.862 4.640 0.000 0.000 0.243 196 D C -0.488 175.836 176.300 0.039 0.000 1.257 196 D CA 0.484 54.500 54.000 0.026 0.000 1.027 196 D CB 0.249 41.089 40.800 0.065 0.000 1.084 196 D HN 0.386 nan 8.370 nan 0.000 0.514 197 R N 0.569 120.999 120.500 -0.116 0.000 2.523 197 R HA 0.424 4.764 4.340 0.000 0.000 0.278 197 R C -0.595 175.600 176.300 -0.175 0.000 1.150 197 R CA -0.578 55.482 56.100 -0.066 0.000 0.987 197 R CB 1.362 31.744 30.300 0.137 0.000 1.232 197 R HN 0.278 nan 8.270 nan 0.000 0.424 198 G N 2.129 110.834 108.800 -0.159 0.000 2.462 198 G HA2 0.401 4.361 3.960 0.000 0.000 0.319 198 G HA3 0.401 4.361 3.960 0.000 0.000 0.319 198 G C -0.840 173.957 174.900 -0.173 0.000 1.171 198 G CA -0.581 44.340 45.100 -0.298 0.000 0.920 198 G HN 0.522 nan 8.290 nan 0.000 0.499 199 Y N -0.627 119.682 120.300 0.015 0.000 2.702 199 Y HA 0.267 4.817 4.550 0.000 0.000 0.336 199 Y C 1.102 177.026 175.900 0.039 0.000 1.235 199 Y CA -0.976 57.155 58.100 0.052 0.000 1.492 199 Y CB 0.326 38.837 38.460 0.085 0.000 1.308 199 Y HN 0.210 nan 8.280 nan 0.000 0.589 200 L N 1.685 123.064 121.223 0.259 0.000 2.375 200 L HA 0.053 4.393 4.340 0.000 0.000 0.215 200 L C 1.099 178.070 176.870 0.169 0.000 1.108 200 L CA 0.886 55.829 54.840 0.172 0.000 0.830 200 L CB 0.014 42.139 42.059 0.110 0.000 0.959 200 L HN 0.751 nan 8.230 nan 0.000 0.457 201 S N 0.842 116.649 115.700 0.178 0.000 2.528 201 S HA 0.300 4.770 4.470 0.000 0.000 0.303 201 S C -1.531 173.031 174.600 -0.062 0.000 1.123 201 S CA -1.564 56.688 58.200 0.087 0.000 1.138 201 S CB 0.800 64.040 63.200 0.066 0.000 0.984 201 S HN -0.065 nan 8.310 nan 0.000 0.474 202 P HA -0.059 nan 4.420 nan 0.000 0.223 202 P C 0.160 177.179 177.300 -0.468 0.000 1.151 202 P CA 0.783 63.589 63.100 -0.490 0.000 0.787 202 P CB -0.177 31.303 31.700 -0.365 0.000 0.788 203 Y N -1.436 118.818 120.300 -0.075 0.000 2.581 203 Y HA 0.192 4.742 4.550 0.000 0.000 0.346 203 Y C 1.738 177.672 175.900 0.056 0.000 1.147 203 Y CA -0.004 58.082 58.100 -0.024 0.000 1.353 203 Y CB -1.295 37.166 38.460 0.003 0.000 1.187 203 Y HN -0.010 nan 8.280 nan 0.000 0.505 204 F N -1.013 118.858 119.950 -0.132 0.000 2.778 204 F HA 0.300 4.827 4.527 0.000 0.000 0.314 204 F C 0.656 176.377 175.800 -0.132 0.000 1.073 204 F CA -0.294 57.641 58.000 -0.109 0.000 1.218 204 F CB 0.560 39.495 39.000 -0.108 0.000 1.037 204 F HN -0.187 nan 8.300 nan 0.000 0.594 205 I N 4.422 124.794 120.570 -0.329 0.000 3.247 205 I HA -0.260 3.910 4.170 0.000 0.000 0.309 205 I C 0.893 176.840 176.117 -0.283 0.000 1.246 205 I CA 0.558 61.651 61.300 -0.344 0.000 1.384 205 I CB 0.012 37.870 38.000 -0.236 0.000 1.401 205 I HN 0.401 nan 8.210 nan 0.000 0.520 206 N N 6.631 125.112 118.700 -0.365 0.000 2.322 206 N HA -0.007 4.733 4.740 0.000 0.000 0.194 206 N C -0.131 175.294 175.510 -0.142 0.000 1.126 206 N CA 0.072 52.977 53.050 -0.242 0.000 0.845 206 N CB 0.530 38.846 38.487 -0.285 0.000 0.976 206 N HN 0.479 nan 8.380 nan 0.000 0.475 207 K N 0.992 121.317 120.400 -0.125 0.000 2.803 207 K HA 0.262 4.582 4.320 0.000 0.000 0.229 207 K C -2.356 174.210 176.600 -0.057 0.000 1.084 207 K CA -1.176 55.066 56.287 -0.075 0.000 1.063 207 K CB 2.337 34.798 32.500 -0.065 0.000 1.254 207 K HN -0.136 nan 8.250 nan 0.000 0.551 208 P HA -0.092 nan 4.420 nan 0.000 0.231 208 P C 0.586 177.875 177.300 -0.018 0.000 1.158 208 P CA 0.924 64.006 63.100 -0.030 0.000 0.763 208 P CB 0.555 32.242 31.700 -0.021 0.000 0.805 209 E N -0.720 119.468 120.200 -0.020 0.000 2.047 209 E HA -0.117 4.233 4.350 0.000 0.000 0.191 209 E C 1.927 178.521 176.600 -0.010 0.000 0.987 209 E CA 1.989 58.381 56.400 -0.014 0.000 0.799 209 E CB -1.169 28.522 29.700 -0.015 0.000 0.752 209 E HN 0.338 nan 8.360 nan 0.000 0.449 210 T N -3.392 111.155 114.554 -0.012 0.000 3.057 210 T HA 0.248 4.598 4.350 0.000 0.000 0.254 210 T C 1.460 176.163 174.700 0.006 0.000 1.094 210 T CA 0.256 62.352 62.100 -0.006 0.000 1.088 210 T CB 0.235 69.096 68.868 -0.011 0.000 0.934 210 T HN 0.279 nan 8.240 nan 0.000 0.497 211 G N 1.188 109.992 108.800 0.006 0.000 2.256 211 G HA2 0.197 4.157 3.960 0.000 0.000 0.272 211 G HA3 0.197 4.157 3.960 0.000 0.000 0.272 211 G C 0.018 174.967 174.900 0.081 0.000 1.076 211 G CA -0.120 44.998 45.100 0.030 0.000 0.882 211 G HN 1.239 nan 8.290 nan 0.000 0.497 212 A N -1.291 121.550 122.820 0.035 0.000 2.556 212 A HA 0.886 5.206 4.320 0.000 0.000 0.294 212 A C -0.361 177.200 177.584 -0.038 0.000 1.091 212 A CA -0.315 51.760 52.037 0.063 0.000 0.704 212 A CB 1.951 20.971 19.000 0.032 0.000 1.300 212 A HN 1.298 nan 8.150 nan 0.000 0.406 213 V N 1.328 121.220 119.914 -0.036 0.000 2.407 213 V HA 0.345 4.465 4.120 0.000 0.000 0.278 213 V C -0.095 175.934 176.094 -0.109 0.000 1.037 213 V CA -0.041 62.152 62.300 -0.179 0.000 0.900 213 V CB 1.025 32.718 31.823 -0.217 0.000 0.983 213 V HN 0.868 nan 8.190 nan 0.000 0.459 214 E N 5.353 125.473 120.200 -0.134 0.000 2.376 214 E HA 0.375 4.725 4.350 0.000 0.000 0.236 214 E C -0.994 175.571 176.600 -0.058 0.000 0.962 214 E CA -0.311 56.046 56.400 -0.072 0.000 0.768 214 E CB 1.156 30.819 29.700 -0.061 0.000 1.236 214 E HN 0.579 nan 8.360 nan 0.000 0.431 215 L N 2.760 123.970 121.223 -0.021 0.000 2.315 215 L HA 0.204 4.544 4.340 0.000 0.000 0.283 215 L C 0.411 177.286 176.870 0.007 0.000 1.089 215 L CA -0.384 54.466 54.840 0.016 0.000 0.833 215 L CB 0.324 42.428 42.059 0.076 0.000 1.170 215 L HN 0.370 nan 8.230 nan 0.000 0.442 216 E N 3.249 123.449 120.200 0.000 0.000 2.180 216 E HA 0.045 4.395 4.350 0.000 0.000 0.283 216 E C 0.410 176.996 176.600 -0.023 0.000 1.061 216 E CA 0.011 56.404 56.400 -0.012 0.000 0.861 216 E CB 0.754 30.447 29.700 -0.012 0.000 1.056 216 E HN 0.492 nan 8.360 nan 0.000 0.407 217 S N 4.603 120.279 115.700 -0.039 0.000 3.405 217 S HA -0.115 4.355 4.470 0.000 0.000 0.373 217 S C -2.451 172.073 174.600 -0.127 0.000 0.939 217 S CA 0.358 58.511 58.200 -0.079 0.000 1.295 217 S CB -0.869 62.281 63.200 -0.084 0.000 0.919 217 S HN 0.524 nan 8.310 nan 0.000 0.535 218 P HA 0.613 nan 4.420 nan 0.000 0.286 218 P C -0.072 177.136 177.300 -0.154 0.000 1.292 218 P CA -0.875 62.181 63.100 -0.074 0.000 0.842 218 P CB 0.456 32.183 31.700 0.045 0.000 1.207 219 F N -0.454 119.520 119.950 0.039 0.000 2.370 219 F HA 0.437 4.964 4.527 0.000 0.000 0.324 219 F C 0.734 176.558 175.800 0.040 0.000 1.116 219 F CA 0.069 58.089 58.000 0.033 0.000 1.123 219 F CB 0.431 39.447 39.000 0.026 0.000 1.238 219 F HN 0.005 nan 8.300 nan 0.000 0.536 220 I N 2.968 123.694 120.570 0.261 0.000 2.478 220 I HA 0.274 4.444 4.170 0.000 0.000 0.287 220 I C -1.373 174.816 176.117 0.120 0.000 1.042 220 I CA -0.687 60.707 61.300 0.157 0.000 1.067 220 I CB 1.860 39.928 38.000 0.113 0.000 1.233 220 I HN 0.263 nan 8.210 nan 0.000 0.431 221 L N 7.780 129.056 121.223 0.088 0.000 2.282 221 L HA 0.548 4.888 4.340 0.000 0.000 0.288 221 L C -1.115 175.777 176.870 0.037 0.000 1.033 221 L CA -0.059 54.810 54.840 0.049 0.000 0.807 221 L CB 0.912 42.989 42.059 0.031 0.000 1.209 221 L HN 0.476 nan 8.230 nan 0.000 0.423 222 L N 6.500 127.735 121.223 0.020 0.000 2.297 222 L HA 0.588 4.928 4.340 0.000 0.000 0.277 222 L C -0.007 176.862 176.870 -0.003 0.000 1.040 222 L CA -0.566 54.276 54.840 0.004 0.000 0.867 222 L CB 1.128 43.182 42.059 -0.008 0.000 1.244 222 L HN 0.811 nan 8.230 nan 0.000 0.433 223 A N 1.464 124.284 122.820 -0.000 0.000 2.260 223 A HA 0.202 4.522 4.320 0.000 0.000 0.312 223 A C 0.641 178.221 177.584 -0.007 0.000 1.321 223 A CA -0.515 51.521 52.037 -0.002 0.000 0.928 223 A CB 0.675 19.677 19.000 0.003 0.000 1.158 223 A HN 0.775 nan 8.150 nan 0.000 0.542 224 D N 2.415 122.809 120.400 -0.010 0.000 2.097 224 D HA -0.112 4.528 4.640 0.000 0.000 0.195 224 D C 0.945 177.242 176.300 -0.005 0.000 0.989 224 D CA 1.733 55.726 54.000 -0.013 0.000 0.827 224 D CB 0.012 40.804 40.800 -0.013 0.000 0.966 224 D HN 0.667 nan 8.370 nan 0.000 0.456 225 K N 0.492 120.891 120.400 -0.002 0.000 2.149 225 K HA 0.138 4.458 4.320 0.000 0.000 0.245 225 K C -0.096 176.508 176.600 0.006 0.000 1.024 225 K CA -0.513 55.776 56.287 0.003 0.000 0.899 225 K CB 0.183 32.684 32.500 0.002 0.000 1.038 225 K HN -0.030 nan 8.250 nan 0.000 0.496 226 K N 0.972 121.378 120.400 0.010 0.000 2.172 226 K HA 0.342 4.662 4.320 0.000 0.000 0.276 226 K C -0.670 175.937 176.600 0.011 0.000 1.013 226 K CA -0.531 55.764 56.287 0.014 0.000 0.913 226 K CB 0.699 33.209 32.500 0.018 0.000 1.055 226 K HN 0.505 nan 8.250 nan 0.000 0.461 227 I N 1.779 122.357 120.570 0.012 0.000 2.440 227 I HA 0.035 4.205 4.170 0.000 0.000 0.294 227 I C 0.871 176.994 176.117 0.010 0.000 0.995 227 I CA -0.083 61.222 61.300 0.009 0.000 1.306 227 I CB 1.784 39.788 38.000 0.007 0.000 1.407 227 I HN 0.913 nan 8.210 nan 0.000 0.501 228 S N 2.940 118.644 115.700 0.007 0.000 2.560 228 S HA 0.240 4.710 4.470 0.000 0.000 0.281 228 S C -0.321 174.281 174.600 0.003 0.000 1.075 228 S CA -0.275 57.930 58.200 0.007 0.000 1.295 228 S CB 0.137 63.342 63.200 0.008 0.000 1.156 228 S HN 0.749 nan 8.310 nan 0.000 0.627 229 N N 1.291 119.991 118.700 0.000 0.000 2.321 229 N HA 0.421 5.161 4.740 0.000 0.000 0.299 229 N C 0.067 175.573 175.510 -0.006 0.000 1.048 229 N CA -0.620 52.429 53.050 -0.003 0.000 0.836 229 N CB 1.281 39.766 38.487 -0.003 0.000 1.269 229 N HN 0.018 nan 8.380 nan 0.000 0.486 230 I N 1.263 121.828 120.570 -0.008 0.000 2.756 230 I HA -0.036 4.134 4.170 0.000 0.000 0.262 230 I C 2.127 178.236 176.117 -0.013 0.000 1.225 230 I CA 1.093 62.386 61.300 -0.012 0.000 1.472 230 I CB -0.190 37.802 38.000 -0.014 0.000 1.094 230 I HN 0.575 nan 8.210 nan 0.000 0.454 231 R N 0.545 121.038 120.500 -0.011 0.000 2.097 231 R HA -0.255 4.085 4.340 0.000 0.000 0.236 231 R C 2.062 178.355 176.300 -0.013 0.000 1.135 231 R CA 2.275 58.368 56.100 -0.011 0.000 0.934 231 R CB -0.255 30.040 30.300 -0.009 0.000 0.846 231 R HN 0.353 nan 8.270 nan 0.000 0.431 232 E N -0.540 119.653 120.200 -0.012 0.000 2.267 232 E HA -0.186 4.164 4.350 0.000 0.000 0.197 232 E C 1.841 178.431 176.600 -0.017 0.000 0.998 232 E CA 1.224 57.616 56.400 -0.013 0.000 0.830 232 E CB 0.061 29.755 29.700 -0.010 0.000 0.751 232 E HN 0.298 nan 8.360 nan 0.000 0.491 233 M N -0.393 119.197 119.600 -0.018 0.000 2.193 233 M HA -0.008 4.472 4.480 0.000 0.000 0.265 233 M C 2.154 178.438 176.300 -0.027 0.000 1.071 233 M CA 1.054 56.340 55.300 -0.023 0.000 1.140 233 M CB -0.875 31.711 32.600 -0.023 0.000 1.369 233 M HN 0.154 nan 8.290 nan 0.000 0.423 234 L N 0.023 121.232 121.223 -0.024 0.000 2.030 234 L HA -0.285 4.055 4.340 0.000 0.000 0.222 234 L C -0.327 176.525 176.870 -0.029 0.000 1.082 234 L CA 2.093 56.918 54.840 -0.024 0.000 0.785 234 L CB -2.414 39.633 42.059 -0.019 0.000 0.895 234 L HN 0.180 nan 8.230 nan 0.000 0.439 235 P HA -0.156 nan 4.420 nan 0.000 0.214 235 P C 1.815 179.086 177.300 -0.048 0.000 1.163 235 P CA 1.488 64.567 63.100 -0.034 0.000 0.889 235 P CB 0.011 31.692 31.700 -0.031 0.000 0.790 236 V N -1.028 118.854 119.914 -0.053 0.000 2.379 236 V HA -0.123 3.997 4.120 0.000 0.000 0.243 236 V C 2.481 178.526 176.094 -0.082 0.000 1.035 236 V CA 1.032 63.286 62.300 -0.078 0.000 1.035 236 V CB -1.408 30.369 31.823 -0.075 0.000 0.673 236 V HN 0.009 nan 8.190 nan 0.000 0.457 237 L N 0.281 121.470 121.223 -0.056 0.000 2.129 237 L HA -0.253 4.087 4.340 0.000 0.000 0.212 237 L C 2.635 179.479 176.870 -0.043 0.000 1.087 237 L CA 1.934 56.747 54.840 -0.045 0.000 0.757 237 L CB -0.161 41.877 42.059 -0.034 0.000 0.896 237 L HN 0.416 nan 8.230 nan 0.000 0.434 238 E N -0.105 120.068 120.200 -0.044 0.000 2.028 238 E HA -0.193 4.157 4.350 0.000 0.000 0.191 238 E C 2.070 178.642 176.600 -0.047 0.000 0.988 238 E CA 1.588 57.966 56.400 -0.037 0.000 0.799 238 E CB -0.283 29.397 29.700 -0.032 0.000 0.755 238 E HN 0.444 nan 8.360 nan 0.000 0.447 239 A N 0.105 122.882 122.820 -0.072 0.000 2.019 239 A HA -0.125 4.195 4.320 0.000 0.000 0.219 239 A C 2.404 179.919 177.584 -0.115 0.000 1.164 239 A CA 1.653 53.634 52.037 -0.094 0.000 0.644 239 A CB -0.561 18.363 19.000 -0.127 0.000 0.805 239 A HN 0.206 nan 8.150 nan 0.000 0.449 240 V N -0.569 119.268 119.914 -0.127 0.000 2.591 240 V HA -0.127 3.993 4.120 0.000 0.000 0.249 240 V C 2.912 179.013 176.094 0.011 0.000 1.053 240 V CA 1.524 63.772 62.300 -0.087 0.000 1.068 240 V CB -1.105 30.676 31.823 -0.071 0.000 0.689 240 V HN 0.571 nan 8.190 nan 0.000 0.462 241 A N -0.084 122.734 122.820 -0.002 0.000 2.015 241 A HA -0.137 4.183 4.320 0.000 0.000 0.219 241 A C 2.067 179.663 177.584 0.020 0.000 1.163 241 A CA 1.363 53.409 52.037 0.014 0.000 0.646 241 A CB -0.272 18.729 19.000 0.002 0.000 0.806 241 A HN 0.549 nan 8.150 nan 0.000 0.448 242 K N -0.897 119.509 120.400 0.011 0.000 2.397 242 K HA 0.406 4.726 4.320 0.000 0.000 0.202 242 K C 1.002 177.622 176.600 0.033 0.000 1.022 242 K CA 0.418 56.715 56.287 0.016 0.000 1.141 242 K CB 0.405 32.907 32.500 0.003 0.000 0.857 242 K HN 0.384 nan 8.250 nan 0.000 0.514 243 A N -0.140 122.715 122.820 0.057 0.000 2.287 243 A HA 0.396 4.716 4.320 0.000 0.000 0.214 243 A C 1.453 179.114 177.584 0.128 0.000 1.228 243 A CA 0.690 52.792 52.037 0.109 0.000 0.939 243 A CB 0.243 19.344 19.000 0.168 0.000 0.992 243 A HN 0.323 nan 8.150 nan 0.000 0.502 244 G N 0.118 108.983 108.800 0.108 0.000 2.579 244 G HA2 -0.292 3.668 3.960 0.000 0.000 0.222 244 G HA3 -0.292 3.668 3.960 0.000 0.000 0.222 244 G C 0.440 175.406 174.900 0.110 0.000 1.201 244 G CA 0.389 45.543 45.100 0.090 0.000 0.710 244 G HN 0.568 nan 8.290 nan 0.000 0.516 245 K N 2.415 122.906 120.400 0.152 0.000 2.485 245 K HA 0.383 4.703 4.320 0.000 0.000 0.277 245 K C -1.962 174.748 176.600 0.184 0.000 0.990 245 K CA -0.687 55.676 56.287 0.126 0.000 0.994 245 K CB 0.513 33.031 32.500 0.030 0.000 0.906 245 K HN 0.241 nan 8.250 nan 0.000 0.488 246 P HA 0.073 nan 4.420 nan 0.000 0.275 246 P C -1.281 176.143 177.300 0.206 0.000 1.270 246 P CA -0.450 62.744 63.100 0.157 0.000 0.791 246 P CB 0.457 32.237 31.700 0.133 0.000 1.089 247 L N 0.271 121.606 121.223 0.187 0.000 2.470 247 L HA 0.551 4.891 4.340 0.000 0.000 0.268 247 L C -1.730 175.231 176.870 0.151 0.000 0.964 247 L CA -0.848 54.104 54.840 0.187 0.000 0.839 247 L CB 1.637 43.785 42.059 0.148 0.000 1.276 247 L HN 0.098 nan 8.230 nan 0.000 0.403 248 L N 5.922 127.237 121.223 0.154 0.000 2.307 248 L HA 0.679 5.019 4.340 0.000 0.000 0.282 248 L C -1.104 175.834 176.870 0.114 0.000 1.051 248 L CA 0.121 55.046 54.840 0.143 0.000 0.804 248 L CB 1.255 43.405 42.059 0.151 0.000 1.197 248 L HN 0.615 nan 8.230 nan 0.000 0.431 249 I N 6.542 127.169 120.570 0.096 0.000 2.390 249 I HA 0.348 4.518 4.170 0.000 0.000 0.283 249 I C -0.634 175.534 176.117 0.085 0.000 1.016 249 I CA -0.079 61.264 61.300 0.071 0.000 1.151 249 I CB 1.118 39.141 38.000 0.039 0.000 1.293 249 I HN 0.468 nan 8.210 nan 0.000 0.458 250 I N 6.326 126.944 120.570 0.080 0.000 2.310 250 I HA 0.559 4.729 4.170 0.000 0.000 0.287 250 I C 0.538 176.676 176.117 0.035 0.000 1.073 250 I CA 0.012 61.357 61.300 0.076 0.000 1.216 250 I CB 0.678 38.716 38.000 0.064 0.000 1.415 250 I HN 0.605 nan 8.210 nan 0.000 0.480 251 A N 4.535 127.379 122.820 0.040 0.000 2.309 251 A HA 0.427 4.747 4.320 0.000 0.000 0.317 251 A C 1.108 178.705 177.584 0.021 0.000 1.134 251 A CA -0.519 51.531 52.037 0.023 0.000 0.866 251 A CB 0.988 20.002 19.000 0.024 0.000 1.329 251 A HN 0.720 nan 8.150 nan 0.000 0.477 252 E N -0.615 119.593 120.200 0.015 0.000 2.077 252 E HA -0.148 4.202 4.350 0.000 0.000 0.193 252 E C -0.328 176.291 176.600 0.033 0.000 0.989 252 E CA 1.452 57.863 56.400 0.019 0.000 0.800 252 E CB 0.162 29.871 29.700 0.016 0.000 0.746 252 E HN 0.614 nan 8.360 nan 0.000 0.452 253 D N -1.552 118.867 120.400 0.032 0.000 2.685 253 D HA 0.195 4.835 4.640 0.000 0.000 0.236 253 D C -1.795 174.525 176.300 0.033 0.000 1.233 253 D CA -0.457 53.566 54.000 0.038 0.000 0.760 253 D CB 2.272 43.094 40.800 0.036 0.000 1.410 253 D HN -0.104 nan 8.370 nan 0.000 0.439 254 V N 2.613 122.549 119.914 0.037 0.000 2.525 254 V HA 0.503 4.623 4.120 0.000 0.000 0.299 254 V C 0.171 176.283 176.094 0.031 0.000 1.034 254 V CA -0.500 61.817 62.300 0.029 0.000 0.863 254 V CB 1.669 33.509 31.823 0.028 0.000 0.999 254 V HN 0.648 nan 8.190 nan 0.000 0.423 255 E N 3.214 123.429 120.200 0.024 0.000 2.296 255 E HA 0.785 5.135 4.350 0.000 0.000 0.224 255 E C 0.522 177.133 176.600 0.019 0.000 0.949 255 E CA -0.393 56.023 56.400 0.025 0.000 0.879 255 E CB 1.038 30.753 29.700 0.026 0.000 1.922 255 E HN 1.127 nan 8.360 nan 0.000 0.437 256 G N 0.978 109.790 108.800 0.019 0.000 2.574 256 G HA2 -0.411 3.549 3.960 0.000 0.000 0.282 256 G HA3 -0.411 3.549 3.960 0.000 0.000 0.282 256 G C 0.619 175.526 174.900 0.012 0.000 1.257 256 G CA 1.082 46.190 45.100 0.014 0.000 0.956 256 G HN 0.791 nan 8.290 nan 0.000 0.560 257 E N 0.198 120.402 120.200 0.007 0.000 2.208 257 E HA 0.363 4.713 4.350 0.000 0.000 0.193 257 E C 2.701 179.300 176.600 -0.002 0.000 0.988 257 E CA 2.094 58.496 56.400 0.003 0.000 0.828 257 E CB -0.725 28.974 29.700 -0.001 0.000 0.763 257 E HN 1.295 nan 8.360 nan 0.000 0.478 258 A N 1.674 124.493 122.820 -0.002 0.000 1.869 258 A HA -0.226 4.094 4.320 0.000 0.000 0.218 258 A C 2.222 179.800 177.584 -0.011 0.000 1.203 258 A CA 1.919 53.952 52.037 -0.007 0.000 0.638 258 A CB -1.050 17.948 19.000 -0.004 0.000 0.831 258 A HN 0.325 nan 8.150 nan 0.000 0.450 259 L N -0.402 120.821 121.223 -0.001 0.000 2.012 259 L HA -0.122 4.218 4.340 0.000 0.000 0.210 259 L C 2.779 179.650 176.870 0.001 0.000 1.073 259 L CA 2.470 57.311 54.840 0.002 0.000 0.748 259 L CB -0.886 41.187 42.059 0.023 0.000 0.891 259 L HN 0.402 nan 8.230 nan 0.000 0.431 260 A N -1.234 121.592 122.820 0.010 0.000 1.908 260 A HA -0.268 4.052 4.320 0.000 0.000 0.218 260 A C 2.342 179.920 177.584 -0.009 0.000 1.181 260 A CA 2.772 54.815 52.037 0.010 0.000 0.627 260 A CB -1.422 17.584 19.000 0.010 0.000 0.818 260 A HN 0.647 nan 8.150 nan 0.000 0.445 261 T N -1.251 113.293 114.554 -0.017 0.000 2.737 261 T HA -0.072 4.278 4.350 0.000 0.000 0.265 261 T C 1.840 176.516 174.700 -0.040 0.000 1.038 261 T CA 1.312 63.397 62.100 -0.025 0.000 1.144 261 T CB -0.724 68.131 68.868 -0.023 0.000 0.866 261 T HN 0.264 nan 8.240 nan 0.000 0.434 262 L N 1.095 122.286 121.223 -0.053 0.000 2.089 262 L HA -0.159 4.181 4.340 0.000 0.000 0.213 262 L C 2.896 179.691 176.870 -0.124 0.000 1.079 262 L CA 1.140 55.923 54.840 -0.095 0.000 0.758 262 L CB -0.883 41.108 42.059 -0.114 0.000 0.891 262 L HN 0.207 nan 8.230 nan 0.000 0.433 263 V N -0.842 119.023 119.914 -0.081 0.000 2.237 263 V HA -0.263 3.857 4.120 0.000 0.000 0.245 263 V C 2.367 178.441 176.094 -0.034 0.000 1.046 263 V CA 1.889 64.159 62.300 -0.049 0.000 1.007 263 V CB -0.682 31.152 31.823 0.017 0.000 0.638 263 V HN 0.280 nan 8.190 nan 0.000 0.445 264 V N 0.734 120.628 119.914 -0.033 0.000 2.688 264 V HA -0.230 3.890 4.120 0.000 0.000 0.256 264 V C 2.175 178.257 176.094 -0.021 0.000 1.084 264 V CA 1.937 64.221 62.300 -0.027 0.000 1.103 264 V CB -1.147 30.658 31.823 -0.029 0.000 0.688 264 V HN 0.578 nan 8.190 nan 0.000 0.480 265 N N 0.432 119.113 118.700 -0.032 0.000 2.207 265 N HA -0.089 4.651 4.740 0.000 0.000 0.182 265 N C 1.911 177.414 175.510 -0.011 0.000 1.020 265 N CA 1.877 54.911 53.050 -0.027 0.000 0.858 265 N CB -0.120 38.343 38.487 -0.041 0.000 0.991 265 N HN 0.487 nan 8.380 nan 0.000 0.427 266 T N 1.472 116.014 114.554 -0.020 0.000 2.978 266 T HA 0.094 4.444 4.350 0.000 0.000 0.262 266 T C 1.939 176.695 174.700 0.094 0.000 1.063 266 T CA 0.214 62.346 62.100 0.052 0.000 1.140 266 T CB 0.123 69.024 68.868 0.055 0.000 0.886 266 T HN 0.127 nan 8.240 nan 0.000 0.470 267 M N 0.729 120.369 119.600 0.066 0.000 2.195 267 M HA -0.128 4.352 4.480 0.000 0.000 0.260 267 M C 2.381 178.703 176.300 0.036 0.000 1.066 267 M CA 1.547 56.882 55.300 0.057 0.000 1.089 267 M CB -0.060 32.554 32.600 0.024 0.000 1.377 267 M HN 0.059 nan 8.290 nan 0.000 0.411 268 R N -0.854 119.661 120.500 0.025 0.000 2.140 268 R HA 0.037 4.377 4.340 0.000 0.000 0.213 268 R C 0.996 177.311 176.300 0.026 0.000 1.059 268 R CA 1.215 57.326 56.100 0.017 0.000 1.000 268 R CB 0.282 30.586 30.300 0.007 0.000 0.910 268 R HN 0.529 nan 8.270 nan 0.000 0.455 269 G N -0.062 108.760 108.800 0.037 0.000 2.135 269 G HA2 -0.151 3.809 3.960 0.000 0.000 0.183 269 G HA3 -0.151 3.809 3.960 0.000 0.000 0.183 269 G C 0.499 175.420 174.900 0.035 0.000 1.004 269 G CA 0.151 45.276 45.100 0.043 0.000 0.677 269 G HN 0.151 nan 8.290 nan 0.000 0.512 270 I N -0.107 120.479 120.570 0.026 0.000 2.193 270 I HA 0.083 4.253 4.170 0.000 0.000 0.240 270 I C 1.556 177.688 176.117 0.025 0.000 1.084 270 I CA 2.275 63.586 61.300 0.018 0.000 1.365 270 I CB -1.338 36.666 38.000 0.006 0.000 1.064 270 I HN 0.561 nan 8.210 nan 0.000 0.410 271 V N -1.930 118.000 119.914 0.028 0.000 3.114 271 V HA 0.497 4.617 4.120 0.000 0.000 0.308 271 V C -0.478 175.653 176.094 0.062 0.000 1.168 271 V CA -1.253 61.070 62.300 0.040 0.000 1.015 271 V CB 2.516 34.350 31.823 0.018 0.000 1.050 271 V HN 0.041 nan 8.190 nan 0.000 0.433 272 K N 1.870 122.332 120.400 0.103 0.000 2.334 272 K HA 0.718 5.038 4.320 0.000 0.000 0.265 272 K C -0.986 175.709 176.600 0.159 0.000 1.039 272 K CA -0.441 55.961 56.287 0.192 0.000 0.920 272 K CB 1.495 34.132 32.500 0.227 0.000 1.160 272 K HN 0.939 nan 8.250 nan 0.000 0.451 273 V N 0.315 120.196 119.914 -0.055 0.000 2.577 273 V HA 0.822 4.942 4.120 0.000 0.000 0.303 273 V C -0.597 175.185 176.094 -0.520 0.000 1.042 273 V CA -1.063 61.136 62.300 -0.168 0.000 0.872 273 V CB 1.517 33.252 31.823 -0.147 0.000 0.998 273 V HN 0.658 nan 8.190 nan 0.000 0.423 274 A N 3.524 126.304 122.820 -0.066 0.000 2.320 274 A HA 1.035 5.355 4.320 0.000 0.000 0.334 274 A C 0.097 177.713 177.584 0.053 0.000 1.147 274 A CA -0.289 51.797 52.037 0.081 0.000 0.820 274 A CB 1.709 20.971 19.000 0.437 0.000 1.218 274 A HN 2.350 nan 8.150 nan 0.000 0.482 275 A N 1.151 124.021 122.820 0.084 0.000 2.357 275 A HA 0.665 4.985 4.320 0.000 0.000 0.295 275 A C -0.605 177.061 177.584 0.137 0.000 1.121 275 A CA -0.239 51.848 52.037 0.084 0.000 0.742 275 A CB 0.812 19.833 19.000 0.034 0.000 1.181 275 A HN 2.119 nan 8.150 nan 0.000 0.454 276 V N 0.109 120.106 119.914 0.138 0.000 2.841 276 V HA 0.594 4.714 4.120 0.000 0.000 0.310 276 V C -0.182 175.997 176.094 0.142 0.000 1.090 276 V CA -1.242 61.148 62.300 0.150 0.000 0.930 276 V CB 1.328 33.257 31.823 0.176 0.000 1.014 276 V HN 0.846 nan 8.190 nan 0.000 0.425 277 K N 1.764 122.241 120.400 0.128 0.000 2.188 277 K HA 0.588 4.908 4.320 0.000 0.000 0.246 277 K C 0.441 177.116 176.600 0.126 0.000 1.026 277 K CA 0.357 56.709 56.287 0.108 0.000 0.871 277 K CB 0.479 33.036 32.500 0.094 0.000 1.042 277 K HN 1.103 nan 8.250 nan 0.000 0.509 278 A N 2.350 125.205 122.820 0.058 0.000 2.327 278 A HA 0.298 4.618 4.320 0.000 0.000 0.283 278 A C -2.207 175.357 177.584 -0.034 0.000 1.127 278 A CA -1.507 50.517 52.037 -0.020 0.000 0.810 278 A CB -0.032 18.937 19.000 -0.053 0.000 1.066 278 A HN 0.404 nan 8.150 nan 0.000 0.492 279 P HA 0.412 nan 4.420 nan 0.000 0.269 279 P C 0.524 177.683 177.300 -0.235 0.000 1.252 279 P CA 1.359 64.379 63.100 -0.133 0.000 0.780 279 P CB 0.413 31.904 31.700 -0.349 0.000 0.829 280 G N 2.958 111.579 108.800 -0.298 0.000 2.396 280 G HA2 0.201 4.161 3.960 0.000 0.000 0.254 280 G HA3 0.201 4.161 3.960 0.000 0.000 0.254 280 G C -1.511 173.082 174.900 -0.512 0.000 1.248 280 G CA -0.667 43.986 45.100 -0.744 0.000 1.033 280 G HN 0.480 nan 8.290 nan 0.000 0.502 281 F N -2.023 117.941 119.950 0.023 0.000 2.672 281 F HA 0.726 5.253 4.527 0.000 0.000 0.311 281 F C 0.867 176.682 175.800 0.024 0.000 1.113 281 F CA 0.033 58.047 58.000 0.024 0.000 0.996 281 F CB 0.859 39.876 39.000 0.029 0.000 1.286 281 F HN 2.396 nan 8.300 nan 0.000 0.441 282 G N 1.746 110.676 108.800 0.215 0.000 2.566 282 G HA2 -0.308 3.652 3.960 0.000 0.000 0.280 282 G HA3 -0.308 3.652 3.960 0.000 0.000 0.280 282 G C 0.250 175.195 174.900 0.075 0.000 1.225 282 G CA 0.722 45.906 45.100 0.141 0.000 0.966 282 G HN 0.805 nan 8.290 nan 0.000 0.560 283 D N 0.053 120.495 120.400 0.069 0.000 2.269 283 D HA 0.017 4.657 4.640 0.000 0.000 0.208 283 D C 2.411 178.712 176.300 0.001 0.000 0.963 283 D CA 0.834 54.852 54.000 0.031 0.000 0.864 283 D CB -0.120 40.701 40.800 0.035 0.000 0.936 283 D HN 0.420 nan 8.370 nan 0.000 0.505 284 R N 0.377 120.879 120.500 0.003 0.000 2.115 284 R HA -0.052 4.288 4.340 0.000 0.000 0.230 284 R C 2.212 178.432 176.300 -0.133 0.000 1.111 284 R CA 0.754 56.813 56.100 -0.068 0.000 0.976 284 R CB 0.110 30.359 30.300 -0.085 0.000 0.870 284 R HN 0.079 nan 8.270 nan 0.000 0.445 285 R N 1.224 121.646 120.500 -0.130 0.000 2.082 285 R HA -0.182 4.158 4.340 0.000 0.000 0.234 285 R C 1.730 177.963 176.300 -0.112 0.000 1.136 285 R CA 2.146 58.160 56.100 -0.143 0.000 0.935 285 R CB -0.083 30.164 30.300 -0.089 0.000 0.842 285 R HN 0.111 nan 8.270 nan 0.000 0.430 286 K N 0.227 120.585 120.400 -0.070 0.000 2.147 286 K HA -0.068 4.252 4.320 0.000 0.000 0.205 286 K C 2.152 178.711 176.600 -0.067 0.000 1.049 286 K CA 1.318 57.570 56.287 -0.059 0.000 0.936 286 K CB -0.198 32.282 32.500 -0.035 0.000 0.722 286 K HN 0.276 nan 8.250 nan 0.000 0.446 287 A N 1.708 124.486 122.820 -0.070 0.000 1.845 287 A HA -0.162 4.158 4.320 0.000 0.000 0.215 287 A C 2.224 179.752 177.584 -0.094 0.000 1.195 287 A CA 1.575 53.569 52.037 -0.072 0.000 0.616 287 A CB -0.477 18.481 19.000 -0.070 0.000 0.832 287 A HN 0.163 nan 8.150 nan 0.000 0.443 288 M N -1.409 118.116 119.600 -0.126 0.000 2.175 288 M HA -0.101 4.379 4.480 0.000 0.000 0.264 288 M C 2.201 178.396 176.300 -0.175 0.000 1.063 288 M CA 1.158 56.363 55.300 -0.157 0.000 1.119 288 M CB -0.511 31.967 32.600 -0.202 0.000 1.377 288 M HN 0.453 nan 8.290 nan 0.000 0.415 289 L N 0.714 121.839 121.223 -0.163 0.000 2.083 289 L HA -0.218 4.122 4.340 0.000 0.000 0.209 289 L C 2.453 179.258 176.870 -0.108 0.000 1.083 289 L CA 1.877 56.625 54.840 -0.153 0.000 0.752 289 L CB -0.741 41.248 42.059 -0.117 0.000 0.899 289 L HN 0.260 nan 8.230 nan 0.000 0.433 290 Q N -0.199 119.550 119.800 -0.085 0.000 2.084 290 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 290 Q C 1.743 177.707 176.000 -0.060 0.000 0.978 290 Q CA 2.136 57.903 55.803 -0.060 0.000 0.844 290 Q CB -0.417 28.291 28.738 -0.050 0.000 0.898 290 Q HN 0.538 nan 8.270 nan 0.000 0.426 291 D N -0.178 120.178 120.400 -0.074 0.000 2.133 291 D HA -0.178 4.462 4.640 0.000 0.000 0.195 291 D C 1.756 178.020 176.300 -0.060 0.000 0.997 291 D CA 1.606 55.566 54.000 -0.066 0.000 0.840 291 D CB -0.223 40.529 40.800 -0.078 0.000 0.947 291 D HN 0.405 nan 8.370 nan 0.000 0.452 292 I N 0.707 121.226 120.570 -0.084 0.000 2.315 292 I HA -0.224 3.946 4.170 0.000 0.000 0.248 292 I C 2.413 178.511 176.117 -0.032 0.000 1.117 292 I CA 0.968 62.227 61.300 -0.068 0.000 1.404 292 I CB -0.239 37.689 38.000 -0.120 0.000 1.071 292 I HN -0.055 nan 8.210 nan 0.000 0.419 293 A N 0.555 123.355 122.820 -0.033 0.000 1.908 293 A HA -0.214 4.106 4.320 0.000 0.000 0.218 293 A C 2.412 179.992 177.584 -0.006 0.000 1.181 293 A CA 2.526 54.555 52.037 -0.013 0.000 0.627 293 A CB -1.182 17.808 19.000 -0.016 0.000 0.818 293 A HN 0.413 nan 8.150 nan 0.000 0.445 294 T N 0.041 114.586 114.554 -0.014 0.000 2.708 294 T HA -0.146 4.204 4.350 0.000 0.000 0.266 294 T C 1.765 176.463 174.700 -0.004 0.000 1.037 294 T CA 1.519 63.613 62.100 -0.010 0.000 1.146 294 T CB -0.370 68.489 68.868 -0.016 0.000 0.865 294 T HN 0.312 nan 8.240 nan 0.000 0.435 295 L N 1.851 123.072 121.223 -0.005 0.000 2.362 295 L HA 0.023 4.363 4.340 0.000 0.000 0.219 295 L C 2.168 179.043 176.870 0.008 0.000 1.134 295 L CA 1.619 56.460 54.840 0.002 0.000 0.807 295 L CB -0.640 41.421 42.059 0.004 0.000 0.927 295 L HN 0.441 nan 8.230 nan 0.000 0.447 296 T N -5.316 109.245 114.554 0.012 0.000 3.010 296 T HA 0.379 4.729 4.350 0.000 0.000 0.257 296 T C 1.261 175.976 174.700 0.024 0.000 1.020 296 T CA 0.186 62.298 62.100 0.020 0.000 0.938 296 T CB 0.146 69.032 68.868 0.031 0.000 1.049 296 T HN 0.439 nan 8.240 nan 0.000 0.522 297 G N 0.729 109.541 108.800 0.020 0.000 2.225 297 G HA2 0.113 4.073 3.960 0.000 0.000 0.264 297 G HA3 0.113 4.073 3.960 0.000 0.000 0.264 297 G C 0.267 175.189 174.900 0.036 0.000 1.060 297 G CA -0.188 44.926 45.100 0.024 0.000 0.833 297 G HN 1.048 nan 8.290 nan 0.000 0.498 298 G N -1.603 107.216 108.800 0.032 0.000 2.644 298 G HA2 0.800 4.760 3.960 0.000 0.000 0.307 298 G HA3 0.800 4.760 3.960 0.000 0.000 0.307 298 G C -0.430 174.481 174.900 0.018 0.000 1.250 298 G CA 0.094 45.216 45.100 0.037 0.000 0.996 298 G HN 0.597 nan 8.290 nan 0.000 0.489 299 T N 0.387 114.950 114.554 0.015 0.000 2.823 299 T HA 0.416 4.766 4.350 0.000 0.000 0.279 299 T C 0.167 174.866 174.700 -0.001 0.000 0.998 299 T CA -0.289 61.813 62.100 0.004 0.000 0.994 299 T CB 1.670 70.539 68.868 0.002 0.000 0.960 299 T HN 0.356 nan 8.240 nan 0.000 0.448 300 V N 4.302 124.211 119.914 -0.008 0.000 2.479 300 V HA 0.119 4.239 4.120 0.000 0.000 0.281 300 V C 0.406 176.494 176.094 -0.011 0.000 1.031 300 V CA -0.262 62.030 62.300 -0.013 0.000 1.038 300 V CB -0.288 31.523 31.823 -0.021 0.000 0.981 300 V HN 0.733 nan 8.190 nan 0.000 0.478 301 I N 4.877 125.442 120.570 -0.009 0.000 2.278 301 I HA 0.092 4.262 4.170 0.000 0.000 0.300 301 I C 0.851 176.962 176.117 -0.009 0.000 1.174 301 I CA 0.973 62.268 61.300 -0.009 0.000 1.347 301 I CB 0.672 38.667 38.000 -0.008 0.000 1.473 301 I HN 0.618 nan 8.210 nan 0.000 0.595 302 S N 4.369 120.063 115.700 -0.010 0.000 2.430 302 S HA 0.172 4.642 4.470 0.000 0.000 0.289 302 S C 1.272 175.868 174.600 -0.007 0.000 1.143 302 S CA -0.509 57.686 58.200 -0.009 0.000 1.067 302 S CB 0.534 63.727 63.200 -0.011 0.000 0.964 302 S HN 0.690 nan 8.310 nan 0.000 0.485 303 E N 3.320 123.517 120.200 -0.005 0.000 2.153 303 E HA -0.165 4.185 4.350 0.000 0.000 0.194 303 E C 1.307 177.905 176.600 -0.003 0.000 0.988 303 E CA 1.254 57.652 56.400 -0.004 0.000 0.811 303 E CB 0.129 29.827 29.700 -0.002 0.000 0.746 303 E HN 0.839 nan 8.360 nan 0.000 0.466 304 E N 0.415 120.613 120.200 -0.003 0.000 2.077 304 E HA -0.166 4.184 4.350 0.000 0.000 0.193 304 E C 1.618 178.216 176.600 -0.003 0.000 0.989 304 E CA 1.221 57.620 56.400 -0.002 0.000 0.800 304 E CB -0.289 29.410 29.700 -0.002 0.000 0.746 304 E HN 0.438 nan 8.360 nan 0.000 0.452 305 I N -2.040 118.527 120.570 -0.004 0.000 3.585 305 I HA 0.414 4.584 4.170 0.000 0.000 0.325 305 I C 0.453 176.567 176.117 -0.004 0.000 1.370 305 I CA -0.238 61.060 61.300 -0.004 0.000 1.298 305 I CB -0.308 37.688 38.000 -0.005 0.000 1.387 305 I HN 0.049 nan 8.210 nan 0.000 0.466 306 G N 2.688 111.486 108.800 -0.004 0.000 2.333 306 G HA2 -0.239 3.721 3.960 0.000 0.000 0.296 306 G HA3 -0.239 3.721 3.960 0.000 0.000 0.296 306 G C -0.341 174.556 174.900 -0.005 0.000 1.059 306 G CA 0.085 45.182 45.100 -0.004 0.000 1.050 306 G HN 0.577 nan 8.290 nan 0.000 0.508 307 M N -0.390 119.207 119.600 -0.005 0.000 2.386 307 M HA 0.372 4.852 4.480 0.000 0.000 0.293 307 M C -0.249 176.047 176.300 -0.007 0.000 1.120 307 M CA -0.616 54.680 55.300 -0.007 0.000 0.909 307 M CB 2.329 34.924 32.600 -0.007 0.000 1.661 307 M HN 0.270 nan 8.290 nan 0.000 0.452 308 E N 1.447 121.643 120.200 -0.008 0.000 2.242 308 E HA 0.213 4.563 4.350 0.000 0.000 0.275 308 E C 0.227 176.821 176.600 -0.010 0.000 1.002 308 E CA -0.572 55.823 56.400 -0.008 0.000 0.841 308 E CB 2.138 31.833 29.700 -0.009 0.000 1.109 308 E HN 0.494 nan 8.360 nan 0.000 0.394 309 L N 2.629 123.846 121.223 -0.010 0.000 2.201 309 L HA -0.138 4.202 4.340 0.000 0.000 0.212 309 L C 1.486 178.346 176.870 -0.016 0.000 1.105 309 L CA 1.813 56.646 54.840 -0.012 0.000 0.775 309 L CB -0.214 41.839 42.059 -0.010 0.000 0.913 309 L HN 0.576 nan 8.230 nan 0.000 0.440 310 E N -0.363 119.828 120.200 -0.015 0.000 2.230 310 E HA -0.175 4.175 4.350 0.000 0.000 0.192 310 E C 1.479 178.067 176.600 -0.020 0.000 0.987 310 E CA 0.802 57.191 56.400 -0.018 0.000 0.841 310 E CB -0.133 29.558 29.700 -0.015 0.000 0.783 310 E HN 0.583 nan 8.360 nan 0.000 0.481 311 K N 1.282 121.672 120.400 -0.018 0.000 2.505 311 K HA 0.269 4.589 4.320 0.000 0.000 0.192 311 K C 0.504 177.091 176.600 -0.022 0.000 1.025 311 K CA 0.031 56.307 56.287 -0.018 0.000 1.086 311 K CB 0.338 32.830 32.500 -0.014 0.000 0.840 311 K HN -0.072 nan 8.250 nan 0.000 0.514 312 A N 1.533 124.338 122.820 -0.026 0.000 2.340 312 A HA 0.378 4.698 4.320 0.000 0.000 0.268 312 A C 0.213 177.770 177.584 -0.045 0.000 1.100 312 A CA -0.255 51.763 52.037 -0.032 0.000 0.803 312 A CB 0.491 19.472 19.000 -0.032 0.000 1.043 312 A HN 0.498 nan 8.150 nan 0.000 0.488 313 T N -0.907 113.616 114.554 -0.051 0.000 2.773 313 T HA 0.510 4.860 4.350 0.000 0.000 0.278 313 T C 1.037 175.675 174.700 -0.103 0.000 1.011 313 T CA -0.693 61.364 62.100 -0.071 0.000 1.014 313 T CB 0.428 69.264 68.868 -0.052 0.000 1.293 313 T HN 0.314 nan 8.240 nan 0.000 0.554 314 L N 0.232 121.367 121.223 -0.147 0.000 2.189 314 L HA -0.117 4.223 4.340 0.000 0.000 0.214 314 L C 2.859 179.676 176.870 -0.088 0.000 1.097 314 L CA 1.817 56.522 54.840 -0.226 0.000 0.764 314 L CB -0.630 41.280 42.059 -0.248 0.000 0.900 314 L HN 0.866 nan 8.230 nan 0.000 0.436 315 E N 0.832 121.008 120.200 -0.039 0.000 2.065 315 E HA -0.269 4.081 4.350 0.000 0.000 0.201 315 E C 1.476 178.085 176.600 0.014 0.000 1.016 315 E CA 2.036 58.437 56.400 0.001 0.000 0.818 315 E CB -0.054 29.643 29.700 -0.005 0.000 0.749 315 E HN 0.480 nan 8.360 nan 0.000 0.453 316 D N -0.178 120.220 120.400 -0.004 0.000 2.349 316 D HA -0.005 4.635 4.640 0.000 0.000 0.224 316 D C 0.162 176.476 176.300 0.024 0.000 1.029 316 D CA 0.184 54.187 54.000 0.006 0.000 0.879 316 D CB 0.134 40.930 40.800 -0.007 0.000 0.906 316 D HN 0.265 nan 8.370 nan 0.000 0.528 317 L N 1.314 122.559 121.223 0.037 0.000 2.331 317 L HA 0.306 4.646 4.340 0.000 0.000 0.278 317 L C 1.352 178.325 176.870 0.172 0.000 1.106 317 L CA -0.594 54.305 54.840 0.099 0.000 0.824 317 L CB 1.287 43.395 42.059 0.081 0.000 1.142 317 L HN -0.112 nan 8.230 nan 0.000 0.443 318 G N 2.428 111.314 108.800 0.143 0.000 2.616 318 G HA2 0.407 4.367 3.960 0.000 0.000 0.268 318 G HA3 0.407 4.367 3.960 0.000 0.000 0.268 318 G C -0.764 174.218 174.900 0.136 0.000 1.213 318 G CA -0.266 44.903 45.100 0.115 0.000 0.926 318 G HN 0.630 nan 8.290 nan 0.000 0.523 319 Q N -1.377 118.454 119.800 0.051 0.000 2.340 319 Q HA 0.578 4.918 4.340 0.000 0.000 0.276 319 Q C -0.827 175.152 176.000 -0.034 0.000 1.048 319 Q CA -0.744 55.036 55.803 -0.037 0.000 0.832 319 Q CB 2.536 31.204 28.738 -0.116 0.000 1.373 319 Q HN 0.836 nan 8.270 nan 0.000 0.409 320 A N 1.124 123.912 122.820 -0.053 0.000 2.479 320 A HA 0.449 4.769 4.320 0.000 0.000 0.296 320 A C -0.043 177.513 177.584 -0.047 0.000 1.121 320 A CA -0.573 51.447 52.037 -0.029 0.000 0.743 320 A CB 1.685 20.686 19.000 0.003 0.000 1.323 320 A HN 0.786 nan 8.150 nan 0.000 0.415 321 K N -0.500 119.882 120.400 -0.030 0.000 2.057 321 K HA 0.034 4.354 4.320 0.000 0.000 0.206 321 K C 0.540 177.124 176.600 -0.026 0.000 1.050 321 K CA 1.262 57.531 56.287 -0.031 0.000 0.935 321 K CB 0.050 32.538 32.500 -0.021 0.000 0.715 321 K HN 0.611 nan 8.250 nan 0.000 0.439 322 R N -0.981 119.510 120.500 -0.014 0.000 2.692 322 R HA 0.349 4.689 4.340 0.000 0.000 0.269 322 R C -1.983 174.320 176.300 0.004 0.000 1.030 322 R CA -0.740 55.354 56.100 -0.009 0.000 0.882 322 R CB 2.457 32.751 30.300 -0.011 0.000 1.250 322 R HN -0.114 nan 8.270 nan 0.000 0.465 323 V N 2.176 122.095 119.914 0.009 0.000 2.760 323 V HA 0.535 4.655 4.120 0.000 0.000 0.309 323 V C -1.040 175.057 176.094 0.005 0.000 1.077 323 V CA -0.765 61.547 62.300 0.020 0.000 0.910 323 V CB 2.198 34.050 31.823 0.049 0.000 1.008 323 V HN 0.438 nan 8.190 nan 0.000 0.424 324 V N 6.023 125.933 119.914 -0.006 0.000 2.443 324 V HA 0.588 4.708 4.120 0.000 0.000 0.293 324 V C -0.671 175.404 176.094 -0.033 0.000 1.021 324 V CA -0.309 61.979 62.300 -0.020 0.000 0.848 324 V CB 1.704 33.510 31.823 -0.029 0.000 0.998 324 V HN 0.729 nan 8.190 nan 0.000 0.424 325 I N 5.365 125.933 120.570 -0.003 0.000 2.447 325 I HA 0.524 4.694 4.170 0.000 0.000 0.287 325 I C -0.185 175.968 176.117 0.060 0.000 1.023 325 I CA -0.388 60.917 61.300 0.009 0.000 1.083 325 I CB 1.973 40.033 38.000 0.100 0.000 1.245 325 I HN 0.798 nan 8.210 nan 0.000 0.434 326 N N 4.483 123.146 118.700 -0.063 0.000 2.815 326 N HA 0.349 5.089 4.740 0.000 0.000 0.315 326 N C 0.593 175.774 175.510 -0.548 0.000 1.320 326 N CA -1.047 51.941 53.050 -0.103 0.000 0.846 326 N CB 0.652 39.097 38.487 -0.071 0.000 1.344 326 N HN 0.460 nan 8.380 nan 0.000 0.593 327 K N -1.236 118.792 120.400 -0.621 0.000 2.286 327 K HA -0.186 4.134 4.320 0.000 0.000 0.203 327 K C -0.308 176.020 176.600 -0.454 0.000 1.045 327 K CA 1.784 57.616 56.287 -0.759 0.000 0.935 327 K CB -0.131 32.187 32.500 -0.303 0.000 0.737 327 K HN 0.574 nan 8.250 nan 0.000 0.460 328 D N -0.722 119.494 120.400 -0.306 0.000 2.504 328 D HA 0.015 4.655 4.640 0.000 0.000 0.276 328 D C 0.187 176.371 176.300 -0.193 0.000 1.073 328 D CA 0.652 54.533 54.000 -0.198 0.000 0.905 328 D CB 0.971 41.694 40.800 -0.129 0.000 1.350 328 D HN 0.275 nan 8.370 nan 0.000 0.496 329 T N -0.895 113.527 114.554 -0.221 0.000 2.900 329 T HA 0.604 4.954 4.350 0.000 0.000 0.295 329 T C -0.415 174.083 174.700 -0.337 0.000 1.044 329 T CA -0.627 61.312 62.100 -0.268 0.000 0.995 329 T CB 2.486 71.237 68.868 -0.196 0.000 1.072 329 T HN -0.315 nan 8.240 nan 0.000 0.473 330 T N 2.308 116.509 114.554 -0.589 0.000 2.823 330 T HA 0.681 5.031 4.350 0.000 0.000 0.279 330 T C -0.554 173.839 174.700 -0.511 0.000 0.998 330 T CA -0.557 61.193 62.100 -0.584 0.000 0.994 330 T CB 1.527 69.924 68.868 -0.784 0.000 0.960 330 T HN 0.797 nan 8.240 nan 0.000 0.448 331 T N 3.169 117.599 114.554 -0.207 0.000 2.848 331 T HA 0.557 4.907 4.350 0.000 0.000 0.285 331 T C -0.311 174.393 174.700 0.007 0.000 0.995 331 T CA -0.496 61.557 62.100 -0.079 0.000 0.970 331 T CB 0.804 69.634 68.868 -0.063 0.000 0.976 331 T HN 0.408 nan 8.240 nan 0.000 0.441 332 I N 3.603 124.212 120.570 0.065 0.000 2.330 332 I HA 0.392 4.562 4.170 0.000 0.000 0.289 332 I C -0.300 175.841 176.117 0.040 0.000 1.001 332 I CA -0.590 60.751 61.300 0.068 0.000 1.193 332 I CB 0.951 39.015 38.000 0.106 0.000 1.345 332 I HN 0.524 nan 8.210 nan 0.000 0.461 333 I N 6.352 126.935 120.570 0.021 0.000 2.291 333 I HA 0.174 4.344 4.170 0.000 0.000 0.292 333 I C -0.241 175.881 176.117 0.008 0.000 1.064 333 I CA -0.143 61.164 61.300 0.010 0.000 1.269 333 I CB 0.263 38.264 38.000 0.001 0.000 1.418 333 I HN 0.586 nan 8.210 nan 0.000 0.485 334 D N 5.122 125.527 120.400 0.009 0.000 3.908 334 D HA -0.117 4.523 4.640 0.000 0.000 0.237 334 D C 0.199 176.500 176.300 0.001 0.000 1.091 334 D CA 0.948 54.950 54.000 0.003 0.000 1.147 334 D CB -0.160 40.638 40.800 -0.003 0.000 0.857 334 D HN 0.752 nan 8.370 nan 0.000 0.410 335 G N 0.932 109.735 108.800 0.006 0.000 2.562 335 G HA2 0.417 4.377 3.960 0.000 0.000 0.275 335 G HA3 0.417 4.377 3.960 0.000 0.000 0.275 335 G C 1.475 176.373 174.900 -0.003 0.000 1.196 335 G CA -0.167 44.935 45.100 0.004 0.000 0.908 335 G HN 0.341 nan 8.290 nan 0.000 0.524 336 V N 1.553 121.464 119.914 -0.005 0.000 2.233 336 V HA 0.020 4.140 4.120 0.000 0.000 0.247 336 V C 2.131 178.225 176.094 -0.000 0.000 1.050 336 V CA 1.978 64.275 62.300 -0.006 0.000 1.010 336 V CB -1.468 30.352 31.823 -0.004 0.000 0.637 336 V HN 1.512 nan 8.190 nan 0.000 0.444 337 G N 1.701 110.503 108.800 0.004 0.000 2.561 337 G HA2 -0.244 3.716 3.960 0.000 0.000 0.214 337 G HA3 -0.244 3.716 3.960 0.000 0.000 0.214 337 G C -0.390 174.511 174.900 0.002 0.000 0.124 337 G CA 0.128 45.230 45.100 0.003 0.000 1.129 337 G HN 0.649 nan 8.290 nan 0.000 0.532 338 E N 1.990 122.192 120.200 0.003 0.000 2.585 338 E HA 0.183 4.533 4.350 0.000 0.000 0.252 338 E C 1.216 177.816 176.600 -0.000 0.000 0.981 338 E CA 0.246 56.647 56.400 0.002 0.000 0.943 338 E CB 0.749 30.450 29.700 0.002 0.000 0.923 338 E HN 0.638 nan 8.360 nan 0.000 0.486 339 E N 3.765 123.964 120.200 -0.001 0.000 2.065 339 E HA -0.284 4.066 4.350 0.000 0.000 0.201 339 E C 1.776 178.374 176.600 -0.002 0.000 1.016 339 E CA 2.050 58.449 56.400 -0.002 0.000 0.818 339 E CB -0.275 29.424 29.700 -0.002 0.000 0.749 339 E HN 0.604 nan 8.360 nan 0.000 0.453 340 A N 0.391 123.210 122.820 -0.002 0.000 1.933 340 A HA -0.045 4.275 4.320 0.000 0.000 0.218 340 A C 2.395 179.977 177.584 -0.004 0.000 1.175 340 A CA 2.196 54.231 52.037 -0.003 0.000 0.628 340 A CB -0.868 18.131 19.000 -0.002 0.000 0.814 340 A HN 0.361 nan 8.150 nan 0.000 0.444 341 A N -0.164 122.654 122.820 -0.003 0.000 1.969 341 A HA -0.010 4.310 4.320 0.000 0.000 0.218 341 A C 2.073 179.653 177.584 -0.006 0.000 1.169 341 A CA 1.345 53.380 52.037 -0.004 0.000 0.635 341 A CB -0.537 18.461 19.000 -0.003 0.000 0.810 341 A HN 0.504 nan 8.150 nan 0.000 0.445 342 I N -0.642 119.925 120.570 -0.006 0.000 2.090 342 I HA -0.321 3.849 4.170 0.000 0.000 0.236 342 I C 2.688 178.800 176.117 -0.008 0.000 1.064 342 I CA 1.774 63.070 61.300 -0.007 0.000 1.324 342 I CB -0.498 37.499 38.000 -0.005 0.000 1.044 342 I HN 0.356 nan 8.210 nan 0.000 0.399 343 Q N 0.560 120.356 119.800 -0.007 0.000 2.291 343 Q HA -0.078 4.262 4.340 0.000 0.000 0.205 343 Q C 2.238 178.233 176.000 -0.008 0.000 0.970 343 Q CA 1.251 57.050 55.803 -0.008 0.000 0.876 343 Q CB -0.312 28.422 28.738 -0.006 0.000 0.935 343 Q HN 0.648 nan 8.270 nan 0.000 0.455 344 G N 0.779 109.574 108.800 -0.008 0.000 2.404 344 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 344 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 344 G C 1.463 176.356 174.900 -0.011 0.000 1.174 344 G CA 0.145 45.240 45.100 -0.008 0.000 0.780 344 G HN 0.100 nan 8.290 nan 0.000 0.537 345 R N 0.208 120.701 120.500 -0.012 0.000 2.152 345 R HA 0.006 4.346 4.340 0.000 0.000 0.232 345 R C 2.546 178.835 176.300 -0.018 0.000 1.117 345 R CA 0.822 56.912 56.100 -0.016 0.000 0.981 345 R CB -0.369 29.921 30.300 -0.018 0.000 0.870 345 R HN 0.340 nan 8.270 nan 0.000 0.451 346 V N 0.436 120.341 119.914 -0.016 0.000 2.283 346 V HA -0.141 3.979 4.120 0.000 0.000 0.243 346 V C 2.368 178.452 176.094 -0.016 0.000 1.039 346 V CA 1.765 64.055 62.300 -0.016 0.000 1.016 346 V CB -0.693 31.122 31.823 -0.014 0.000 0.650 346 V HN 0.364 nan 8.190 nan 0.000 0.449 347 A N -1.024 121.788 122.820 -0.013 0.000 2.178 347 A HA -0.247 4.073 4.320 0.000 0.000 0.218 347 A C 2.166 179.742 177.584 -0.013 0.000 1.157 347 A CA 1.814 53.844 52.037 -0.012 0.000 0.689 347 A CB -0.421 18.573 19.000 -0.010 0.000 0.787 347 A HN 0.637 nan 8.150 nan 0.000 0.465 348 Q N -0.370 119.421 119.800 -0.015 0.000 2.061 348 Q HA 0.001 4.341 4.340 0.000 0.000 0.195 348 Q C 1.858 177.846 176.000 -0.020 0.000 0.967 348 Q CA 1.042 56.836 55.803 -0.016 0.000 0.829 348 Q CB -0.123 28.605 28.738 -0.016 0.000 0.900 348 Q HN 0.678 nan 8.270 nan 0.000 0.450 349 I N 0.532 121.088 120.570 -0.024 0.000 2.493 349 I HA -0.221 3.949 4.170 0.000 0.000 0.254 349 I C 2.634 178.734 176.117 -0.028 0.000 1.160 349 I CA 0.730 62.012 61.300 -0.030 0.000 1.445 349 I CB -0.298 37.681 38.000 -0.034 0.000 1.086 349 I HN 0.196 nan 8.210 nan 0.000 0.433 350 R N 0.824 121.310 120.500 -0.023 0.000 2.120 350 R HA -0.206 4.134 4.340 0.000 0.000 0.234 350 R C 2.296 178.585 176.300 -0.018 0.000 1.123 350 R CA 1.338 57.426 56.100 -0.020 0.000 0.975 350 R CB -0.104 30.186 30.300 -0.016 0.000 0.866 350 R HN 0.397 nan 8.270 nan 0.000 0.446 351 Q N 0.103 119.893 119.800 -0.017 0.000 2.424 351 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 351 Q C 1.216 177.206 176.000 -0.016 0.000 0.933 351 Q CA 0.792 56.587 55.803 -0.014 0.000 0.929 351 Q CB 0.389 29.120 28.738 -0.012 0.000 1.037 351 Q HN 0.459 nan 8.270 nan 0.000 0.511 352 Q N 0.124 119.911 119.800 -0.021 0.000 2.230 352 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 352 Q C 1.985 177.968 176.000 -0.029 0.000 0.963 352 Q CA 1.115 56.903 55.803 -0.025 0.000 0.866 352 Q CB 0.116 28.835 28.738 -0.032 0.000 0.931 352 Q HN 0.450 nan 8.270 nan 0.000 0.452 353 I N 0.377 120.930 120.570 -0.029 0.000 2.439 353 I HA -0.181 3.989 4.170 0.000 0.000 0.251 353 I C 2.077 178.183 176.117 -0.018 0.000 1.139 353 I CA 0.653 61.936 61.300 -0.029 0.000 1.438 353 I CB -0.236 37.747 38.000 -0.029 0.000 1.085 353 I HN 0.103 nan 8.210 nan 0.000 0.427 354 E N 1.742 121.933 120.200 -0.014 0.000 2.058 354 E HA -0.227 4.123 4.350 0.000 0.000 0.194 354 E C 1.615 178.211 176.600 -0.006 0.000 0.997 354 E CA 1.587 57.982 56.400 -0.009 0.000 0.801 354 E CB -0.155 29.541 29.700 -0.008 0.000 0.746 354 E HN 0.698 nan 8.360 nan 0.000 0.450 355 E N 0.151 120.347 120.200 -0.008 0.000 2.451 355 E HA 0.334 4.684 4.350 0.000 0.000 0.194 355 E C -0.068 176.529 176.600 -0.005 0.000 1.027 355 E CA -0.194 56.203 56.400 -0.004 0.000 0.914 355 E CB 0.381 30.078 29.700 -0.004 0.000 1.054 355 E HN -0.046 nan 8.360 nan 0.000 0.461 356 A N 1.858 124.672 122.820 -0.009 0.000 2.484 356 A HA 0.122 4.442 4.320 0.000 0.000 0.268 356 A C 1.105 178.690 177.584 0.003 0.000 1.114 356 A CA -0.071 51.960 52.037 -0.011 0.000 0.780 356 A CB -0.100 18.886 19.000 -0.024 0.000 1.061 356 A HN 0.307 nan 8.150 nan 0.000 0.505 357 T N 0.154 114.714 114.554 0.010 0.000 3.380 357 T HA 0.330 4.680 4.350 0.000 0.000 0.250 357 T C 0.676 175.394 174.700 0.029 0.000 1.082 357 T CA 0.387 62.498 62.100 0.019 0.000 0.968 357 T CB -1.068 67.811 68.868 0.019 0.000 1.027 357 T HN 1.193 nan 8.240 nan 0.000 0.575 358 S N -0.559 115.160 115.700 0.033 0.000 3.319 358 S HA 0.346 4.816 4.470 0.000 0.000 0.310 358 S C -0.590 174.039 174.600 0.048 0.000 1.223 358 S CA -0.597 57.632 58.200 0.048 0.000 1.189 358 S CB 0.527 63.772 63.200 0.075 0.000 1.514 358 S HN 0.031 nan 8.310 nan 0.000 0.554 359 D N -0.689 119.756 120.400 0.074 0.000 2.514 359 D HA 0.185 4.825 4.640 0.000 0.000 0.249 359 D C 1.417 177.779 176.300 0.103 0.000 1.036 359 D CA 0.493 54.538 54.000 0.075 0.000 0.911 359 D CB -0.073 40.773 40.800 0.078 0.000 1.145 359 D HN 0.451 nan 8.370 nan 0.000 0.495 360 Y N 2.472 122.784 120.300 0.019 0.000 2.242 360 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 360 Y C 1.380 177.294 175.900 0.024 0.000 1.137 360 Y CA 1.335 59.450 58.100 0.025 0.000 1.181 360 Y CB -0.039 38.438 38.460 0.028 0.000 0.989 360 Y HN -0.208 nan 8.280 nan 0.000 0.527 361 D N -0.086 120.237 120.400 -0.128 0.000 2.392 361 D HA -0.066 4.574 4.640 0.000 0.000 0.228 361 D C 1.761 177.976 176.300 -0.142 0.000 1.003 361 D CA 0.668 54.554 54.000 -0.190 0.000 0.917 361 D CB 0.023 40.789 40.800 -0.056 0.000 0.890 361 D HN 0.483 nan 8.370 nan 0.000 0.532 362 R N -0.030 120.409 120.500 -0.102 0.000 2.164 362 R HA 0.062 4.402 4.340 0.000 0.000 0.198 362 R C 1.891 178.147 176.300 -0.074 0.000 1.028 362 R CA 0.126 56.187 56.100 -0.065 0.000 1.083 362 R CB 0.469 30.756 30.300 -0.022 0.000 1.026 362 R HN 0.039 nan 8.270 nan 0.000 0.514 363 E N 1.506 121.663 120.200 -0.071 0.000 2.005 363 E HA -0.253 4.097 4.350 0.000 0.000 0.198 363 E C 1.763 178.318 176.600 -0.075 0.000 1.010 363 E CA 2.044 58.419 56.400 -0.042 0.000 0.825 363 E CB -0.061 29.656 29.700 0.029 0.000 0.769 363 E HN 0.265 nan 8.360 nan 0.000 0.456 364 K N 0.852 121.158 120.400 -0.157 0.000 2.211 364 K HA -0.145 4.175 4.320 0.000 0.000 0.204 364 K C 2.030 178.558 176.600 -0.120 0.000 1.047 364 K CA 1.126 57.326 56.287 -0.146 0.000 0.935 364 K CB -0.127 32.222 32.500 -0.251 0.000 0.728 364 K HN 0.023 nan 8.250 nan 0.000 0.452 365 L N 2.369 123.515 121.223 -0.128 0.000 2.005 365 L HA -0.168 4.172 4.340 0.000 0.000 0.207 365 L C 2.927 179.759 176.870 -0.063 0.000 1.072 365 L CA 2.148 56.932 54.840 -0.093 0.000 0.744 365 L CB -1.371 40.635 42.059 -0.089 0.000 0.895 365 L HN 0.571 nan 8.230 nan 0.000 0.433 366 Q N -0.519 119.249 119.800 -0.053 0.000 2.291 366 Q HA -0.201 4.139 4.340 0.000 0.000 0.205 366 Q C 1.569 177.550 176.000 -0.030 0.000 0.970 366 Q CA 1.168 56.949 55.803 -0.037 0.000 0.876 366 Q CB -0.263 28.456 28.738 -0.031 0.000 0.935 366 Q HN 0.536 nan 8.270 nan 0.000 0.455 367 E N 1.192 121.372 120.200 -0.033 0.000 2.051 367 E HA -0.147 4.203 4.350 0.000 0.000 0.192 367 E C 2.144 178.731 176.600 -0.022 0.000 0.991 367 E CA 1.207 57.594 56.400 -0.021 0.000 0.799 367 E CB 0.059 29.749 29.700 -0.017 0.000 0.748 367 E HN 0.362 nan 8.360 nan 0.000 0.449 368 R N 0.253 120.731 120.500 -0.038 0.000 2.092 368 R HA -0.109 4.231 4.340 0.000 0.000 0.231 368 R C 2.637 178.919 176.300 -0.030 0.000 1.119 368 R CA 1.213 57.290 56.100 -0.040 0.000 0.970 368 R CB -0.384 29.881 30.300 -0.058 0.000 0.864 368 R HN 0.205 nan 8.270 nan 0.000 0.440 369 V N -1.490 118.407 119.914 -0.029 0.000 2.427 369 V HA -0.085 4.035 4.120 0.000 0.000 0.248 369 V C 2.088 178.173 176.094 -0.015 0.000 1.051 369 V CA 1.850 64.136 62.300 -0.023 0.000 1.048 369 V CB -0.647 31.161 31.823 -0.024 0.000 0.666 369 V HN 0.247 nan 8.190 nan 0.000 0.456 370 A N 0.370 123.183 122.820 -0.013 0.000 1.929 370 A HA -0.084 4.236 4.320 0.000 0.000 0.216 370 A C 2.281 179.865 177.584 0.000 0.000 1.176 370 A CA 1.758 53.791 52.037 -0.006 0.000 0.628 370 A CB -0.533 18.464 19.000 -0.005 0.000 0.816 370 A HN 0.615 nan 8.150 nan 0.000 0.444 371 K N -0.526 119.875 120.400 0.002 0.000 2.097 371 K HA -0.023 4.297 4.320 0.000 0.000 0.206 371 K C 1.632 178.238 176.600 0.010 0.000 1.049 371 K CA 1.364 57.659 56.287 0.013 0.000 0.933 371 K CB -0.256 32.254 32.500 0.016 0.000 0.717 371 K HN 0.464 nan 8.250 nan 0.000 0.442 372 L N -0.522 120.700 121.223 -0.002 0.000 2.298 372 L HA 0.049 4.389 4.340 0.000 0.000 0.209 372 L C 2.064 178.932 176.870 -0.003 0.000 1.084 372 L CA 0.331 55.169 54.840 -0.004 0.000 0.816 372 L CB -0.158 41.894 42.059 -0.013 0.000 0.967 372 L HN 0.129 nan 8.230 nan 0.000 0.460 373 A N 0.095 122.912 122.820 -0.004 0.000 2.712 373 A HA 0.391 4.711 4.320 0.000 0.000 0.211 373 A C 1.715 179.298 177.584 -0.002 0.000 1.877 373 A CA 0.738 52.772 52.037 -0.004 0.000 0.686 373 A CB -1.317 17.678 19.000 -0.007 0.000 1.308 373 A HN 0.244 nan 8.150 nan 0.000 0.498 374 G N -1.451 107.347 108.800 -0.002 0.000 3.197 374 G HA2 0.447 4.407 3.960 0.000 0.000 0.167 374 G HA3 0.447 4.407 3.960 0.000 0.000 0.167 374 G C 0.449 175.350 174.900 0.002 0.000 1.914 374 G CA 0.542 45.642 45.100 -0.001 0.000 0.956 374 G HN 1.346 nan 8.290 nan 0.000 0.480 375 G N -2.568 106.233 108.800 0.002 0.000 2.727 375 G HA2 0.505 4.465 3.960 0.000 0.000 0.289 375 G HA3 0.505 4.465 3.960 0.000 0.000 0.289 375 G C -2.084 172.818 174.900 0.004 0.000 1.418 375 G CA -0.277 44.825 45.100 0.004 0.000 0.818 375 G HN 0.688 nan 8.290 nan 0.000 0.486 376 V N -0.015 119.902 119.914 0.006 0.000 2.604 376 V HA 0.797 4.917 4.120 0.000 0.000 0.305 376 V C 0.012 176.109 176.094 0.005 0.000 1.043 376 V CA -0.300 62.003 62.300 0.006 0.000 0.888 376 V CB 1.438 33.268 31.823 0.011 0.000 0.995 376 V HN 1.320 nan 8.190 nan 0.000 0.429 377 A N 4.542 127.364 122.820 0.004 0.000 2.401 377 A HA 0.920 5.240 4.320 0.000 0.000 0.310 377 A C -1.240 176.348 177.584 0.006 0.000 1.075 377 A CA -0.564 51.476 52.037 0.004 0.000 0.746 377 A CB 1.975 20.977 19.000 0.003 0.000 1.277 377 A HN 0.667 nan 8.150 nan 0.000 0.425 378 V N 2.891 122.808 119.914 0.006 0.000 2.487 378 V HA 0.393 4.513 4.120 0.000 0.000 0.298 378 V C -0.398 175.701 176.094 0.008 0.000 1.028 378 V CA -0.227 62.079 62.300 0.009 0.000 0.860 378 V CB 1.500 33.327 31.823 0.007 0.000 0.991 378 V HN 0.756 nan 8.190 nan 0.000 0.427 379 I N 4.685 125.262 120.570 0.012 0.000 2.315 379 I HA 0.376 4.546 4.170 0.000 0.000 0.291 379 I C 0.166 176.290 176.117 0.012 0.000 1.006 379 I CA -0.365 60.942 61.300 0.012 0.000 1.265 379 I CB 1.131 39.140 38.000 0.015 0.000 1.387 379 I HN 0.508 nan 8.210 nan 0.000 0.475 380 K N 5.845 126.250 120.400 0.008 0.000 2.240 380 K HA 0.492 4.812 4.320 0.000 0.000 0.271 380 K C -0.945 175.659 176.600 0.007 0.000 1.018 380 K CA -0.622 55.669 56.287 0.008 0.000 0.874 380 K CB 1.960 34.463 32.500 0.005 0.000 1.098 380 K HN 0.310 nan 8.250 nan 0.000 0.458 381 V N 2.215 122.134 119.914 0.009 0.000 2.465 381 V HA 0.372 4.492 4.120 0.000 0.000 0.279 381 V C 0.704 176.802 176.094 0.006 0.000 1.045 381 V CA -0.856 61.449 62.300 0.008 0.000 0.938 381 V CB 1.330 33.159 31.823 0.010 0.000 0.986 381 V HN 0.894 nan 8.190 nan 0.000 0.467 382 G N 2.636 111.439 108.800 0.004 0.000 2.389 382 G HA2 0.790 4.750 3.960 0.000 0.000 0.328 382 G HA3 0.790 4.750 3.960 0.000 0.000 0.328 382 G C -0.563 174.339 174.900 0.003 0.000 1.133 382 G CA -0.010 45.092 45.100 0.003 0.000 0.891 382 G HN 1.260 nan 8.290 nan 0.000 0.485 383 A N 0.129 122.950 122.820 0.002 0.000 2.610 383 A HA 0.791 5.111 4.320 0.000 0.000 0.291 383 A C 0.711 178.295 177.584 0.001 0.000 1.086 383 A CA 0.310 52.348 52.037 0.002 0.000 0.677 383 A CB 0.786 19.787 19.000 0.002 0.000 1.278 383 A HN 1.729 nan 8.150 nan 0.000 0.414 384 A N 0.074 122.894 122.820 0.000 0.000 1.854 384 A HA 0.335 4.655 4.320 0.000 0.000 0.214 384 A C 1.570 179.154 177.584 0.000 0.000 1.192 384 A CA 2.576 54.613 52.037 -0.000 0.000 0.611 384 A CB -0.914 18.085 19.000 -0.001 0.000 0.832 384 A HN 1.774 nan 8.150 nan 0.000 0.442 385 T N -4.190 110.365 114.554 0.000 0.000 2.850 385 T HA 0.483 4.833 4.350 0.000 0.000 0.269 385 T C 0.778 175.480 174.700 0.002 0.000 1.075 385 T CA 0.250 62.350 62.100 0.001 0.000 0.987 385 T CB 1.058 69.926 68.868 -0.000 0.000 1.889 385 T HN 0.205 nan 8.240 nan 0.000 0.584 386 E N -0.505 119.697 120.200 0.002 0.000 2.391 386 E HA 0.104 4.454 4.350 0.000 0.000 0.206 386 E C 2.172 178.775 176.600 0.004 0.000 0.851 386 E CA 0.367 56.770 56.400 0.004 0.000 1.059 386 E CB 0.447 30.151 29.700 0.006 0.000 1.065 386 E HN 0.508 nan 8.360 nan 0.000 0.512 387 V N -0.323 119.592 119.914 0.002 0.000 2.626 387 V HA -0.167 3.953 4.120 0.000 0.000 0.252 387 V C 2.047 178.141 176.094 0.001 0.000 1.067 387 V CA 2.019 64.319 62.300 0.001 0.000 1.081 387 V CB -0.522 31.299 31.823 -0.003 0.000 0.686 387 V HN 0.158 nan 8.190 nan 0.000 0.468 388 E N -0.020 120.181 120.200 0.001 0.000 2.072 388 E HA -0.205 4.145 4.350 0.000 0.000 0.190 388 E C 2.118 178.719 176.600 0.002 0.000 0.982 388 E CA 1.351 57.751 56.400 0.001 0.000 0.803 388 E CB -0.198 29.502 29.700 -0.000 0.000 0.755 388 E HN 0.507 nan 8.360 nan 0.000 0.453 389 M N 1.271 120.873 119.600 0.003 0.000 2.082 389 M HA -0.201 4.279 4.480 0.000 0.000 0.258 389 M C 1.775 178.079 176.300 0.006 0.000 1.069 389 M CA 1.767 57.070 55.300 0.005 0.000 1.102 389 M CB -0.045 32.559 32.600 0.006 0.000 1.336 389 M HN -0.085 nan 8.290 nan 0.000 0.404 390 K N -0.477 119.927 120.400 0.007 0.000 2.026 390 K HA -0.216 4.104 4.320 0.000 0.000 0.208 390 K C 1.984 178.587 176.600 0.005 0.000 1.048 390 K CA 1.922 58.214 56.287 0.008 0.000 0.929 390 K CB -0.381 32.125 32.500 0.010 0.000 0.713 390 K HN 0.557 nan 8.250 nan 0.000 0.439 391 E N 1.662 121.864 120.200 0.003 0.000 2.106 391 E HA -0.215 4.135 4.350 0.000 0.000 0.192 391 E C 1.912 178.513 176.600 0.001 0.000 0.984 391 E CA 1.619 58.020 56.400 0.001 0.000 0.806 391 E CB -0.004 29.695 29.700 -0.001 0.000 0.750 391 E HN 0.065 nan 8.360 nan 0.000 0.458 392 K N 0.910 121.312 120.400 0.002 0.000 2.001 392 K HA -0.113 4.207 4.320 0.000 0.000 0.208 392 K C 2.193 178.797 176.600 0.006 0.000 1.048 392 K CA 1.762 58.051 56.287 0.003 0.000 0.932 392 K CB -0.197 32.305 32.500 0.004 0.000 0.715 392 K HN 0.090 nan 8.250 nan 0.000 0.437 393 K N -0.245 120.159 120.400 0.007 0.000 2.074 393 K HA -0.185 4.135 4.320 0.000 0.000 0.209 393 K C 1.910 178.515 176.600 0.009 0.000 1.048 393 K CA 1.527 57.820 56.287 0.011 0.000 0.926 393 K CB -0.290 32.217 32.500 0.012 0.000 0.713 393 K HN 0.280 nan 8.250 nan 0.000 0.444 394 A N 0.942 123.764 122.820 0.003 0.000 1.972 394 A HA -0.144 4.176 4.320 0.000 0.000 0.219 394 A C 2.035 179.614 177.584 -0.010 0.000 1.169 394 A CA 1.299 53.332 52.037 -0.007 0.000 0.635 394 A CB -0.319 18.676 19.000 -0.009 0.000 0.810 394 A HN 0.300 nan 8.150 nan 0.000 0.446 395 R N -0.875 119.623 120.500 -0.002 0.000 2.075 395 R HA -0.011 4.329 4.340 0.000 0.000 0.226 395 R C 2.037 178.344 176.300 0.010 0.000 1.114 395 R CA 1.235 57.335 56.100 0.000 0.000 0.972 395 R CB -0.378 29.923 30.300 0.001 0.000 0.869 395 R HN 0.375 nan 8.270 nan 0.000 0.437 396 V N 1.575 121.499 119.914 0.016 0.000 2.332 396 V HA -0.242 3.878 4.120 0.000 0.000 0.248 396 V C 2.200 178.322 176.094 0.047 0.000 1.055 396 V CA 1.709 64.025 62.300 0.027 0.000 1.038 396 V CB -0.450 31.387 31.823 0.024 0.000 0.651 396 V HN 0.304 nan 8.190 nan 0.000 0.450 397 E N 0.099 120.326 120.200 0.044 0.000 2.085 397 E HA -0.256 4.094 4.350 0.000 0.000 0.194 397 E C 2.003 178.651 176.600 0.081 0.000 0.994 397 E CA 1.761 58.206 56.400 0.075 0.000 0.801 397 E CB -0.302 29.414 29.700 0.028 0.000 0.743 397 E HN 0.647 nan 8.360 nan 0.000 0.453 398 D N 0.277 120.676 120.400 -0.002 0.000 2.092 398 D HA -0.128 4.512 4.640 0.000 0.000 0.193 398 D C 1.861 178.194 176.300 0.056 0.000 0.994 398 D CA 1.814 55.798 54.000 -0.026 0.000 0.828 398 D CB -0.170 40.614 40.800 -0.028 0.000 0.963 398 D HN 0.173 nan 8.370 nan 0.000 0.450 399 A N 0.606 123.459 122.820 0.054 0.000 1.902 399 A HA -0.142 4.178 4.320 0.000 0.000 0.217 399 A C 2.152 179.786 177.584 0.084 0.000 1.181 399 A CA 0.828 52.899 52.037 0.058 0.000 0.623 399 A CB -0.807 18.215 19.000 0.037 0.000 0.818 399 A HN 0.309 nan 8.150 nan 0.000 0.443 400 L N -0.770 120.516 121.223 0.106 0.000 2.081 400 L HA -0.250 4.090 4.340 0.000 0.000 0.212 400 L C 2.355 179.286 176.870 0.102 0.000 1.080 400 L CA 2.614 57.514 54.840 0.099 0.000 0.754 400 L CB -1.043 41.082 42.059 0.109 0.000 0.893 400 L HN 0.543 nan 8.230 nan 0.000 0.433 401 H N -0.751 118.328 119.070 0.015 0.000 2.363 401 H HA 0.017 4.573 4.556 0.000 0.000 0.301 401 H C 2.175 177.514 175.328 0.018 0.000 1.074 401 H CA 1.465 57.524 56.048 0.018 0.000 1.354 401 H CB -0.139 29.636 29.762 0.021 0.000 1.397 401 H HN 0.415 nan 8.280 nan 0.000 0.516 402 A N 0.176 123.088 122.820 0.154 0.000 1.930 402 A HA -0.178 4.142 4.320 0.000 0.000 0.217 402 A C 2.446 180.063 177.584 0.054 0.000 1.175 402 A CA 2.012 54.101 52.037 0.088 0.000 0.627 402 A CB -0.992 18.047 19.000 0.064 0.000 0.815 402 A HN 0.608 nan 8.150 nan 0.000 0.443 403 T N -2.098 112.484 114.554 0.046 0.000 2.777 403 T HA -0.131 4.219 4.350 0.000 0.000 0.266 403 T C 1.938 176.646 174.700 0.014 0.000 1.040 403 T CA 1.061 63.176 62.100 0.025 0.000 1.141 403 T CB -0.394 68.486 68.868 0.020 0.000 0.868 403 T HN 0.433 nan 8.240 nan 0.000 0.444 404 R N 1.327 121.831 120.500 0.005 0.000 2.152 404 R HA 0.100 4.440 4.340 0.000 0.000 0.232 404 R C 2.805 179.104 176.300 -0.002 0.000 1.117 404 R CA 1.267 57.358 56.100 -0.015 0.000 0.981 404 R CB -0.715 29.549 30.300 -0.059 0.000 0.870 404 R HN 0.596 nan 8.270 nan 0.000 0.451 405 A N 0.920 123.750 122.820 0.017 0.000 1.930 405 A HA 0.037 4.357 4.320 0.000 0.000 0.215 405 A C 2.345 179.940 177.584 0.018 0.000 1.176 405 A CA 1.266 53.317 52.037 0.024 0.000 0.632 405 A CB -0.341 18.685 19.000 0.044 0.000 0.819 405 A HN 0.327 nan 8.150 nan 0.000 0.445 406 A N -0.467 122.364 122.820 0.018 0.000 1.902 406 A HA 0.006 4.326 4.320 0.000 0.000 0.217 406 A C 2.197 179.787 177.584 0.009 0.000 1.181 406 A CA 1.731 53.776 52.037 0.014 0.000 0.623 406 A CB -0.878 18.131 19.000 0.015 0.000 0.818 406 A HN 0.348 nan 8.150 nan 0.000 0.443 407 V N 1.105 121.023 119.914 0.006 0.000 2.343 407 V HA -0.263 3.857 4.120 0.000 0.000 0.247 407 V C 2.523 178.618 176.094 0.002 0.000 1.051 407 V CA 2.311 64.612 62.300 0.003 0.000 1.036 407 V CB -0.800 31.022 31.823 -0.001 0.000 0.654 407 V HN 0.929 nan 8.190 nan 0.000 0.451 408 E N -0.371 119.830 120.200 0.002 0.000 2.435 408 E HA -0.101 4.249 4.350 0.000 0.000 0.195 408 E C 1.574 178.177 176.600 0.004 0.000 1.029 408 E CA 1.040 57.441 56.400 0.002 0.000 0.865 408 E CB 0.110 29.810 29.700 0.001 0.000 0.833 408 E HN 0.663 nan 8.360 nan 0.000 0.510 409 E N -0.148 120.055 120.200 0.006 0.000 2.703 409 E HA 0.201 4.551 4.350 0.000 0.000 0.214 409 E C 0.017 176.620 176.600 0.005 0.000 0.944 409 E CA 0.175 56.578 56.400 0.005 0.000 1.299 409 E CB 1.289 30.992 29.700 0.006 0.000 1.189 409 E HN 0.336 nan 8.360 nan 0.000 0.597 410 G N 0.743 109.547 108.800 0.007 0.000 2.760 410 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 410 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 410 G C -0.372 174.534 174.900 0.009 0.000 1.359 410 G CA -0.426 44.678 45.100 0.007 0.000 0.861 410 G HN 0.594 nan 8.290 nan 0.000 0.541 411 V N -2.567 117.353 119.914 0.009 0.000 3.074 411 V HA 0.999 5.119 4.120 0.000 0.000 0.314 411 V C 0.617 176.717 176.094 0.011 0.000 1.117 411 V CA 0.199 62.505 62.300 0.011 0.000 1.014 411 V CB 1.405 33.235 31.823 0.011 0.000 1.057 411 V HN 2.514 nan 8.190 nan 0.000 0.438 412 V N -1.293 118.628 119.914 0.013 0.000 3.182 412 V HA 1.002 5.122 4.120 0.000 0.000 0.308 412 V C 0.352 176.455 176.094 0.016 0.000 1.240 412 V CA -0.740 61.569 62.300 0.015 0.000 1.063 412 V CB 1.239 33.071 31.823 0.014 0.000 1.076 412 V HN 2.104 nan 8.190 nan 0.000 0.446 413 A N 0.897 123.729 122.820 0.020 0.000 2.491 413 A HA 0.653 4.973 4.320 0.000 0.000 0.261 413 A C 0.902 178.498 177.584 0.019 0.000 1.101 413 A CA 0.592 52.642 52.037 0.022 0.000 0.772 413 A CB -0.628 18.391 19.000 0.032 0.000 1.043 413 A HN 1.981 nan 8.150 nan 0.000 0.501 414 G N 1.137 109.945 108.800 0.013 0.000 2.486 414 G HA2 0.486 4.446 3.960 0.000 0.000 0.272 414 G HA3 0.486 4.446 3.960 0.000 0.000 0.272 414 G C 1.217 176.126 174.900 0.015 0.000 1.426 414 G CA 0.037 45.144 45.100 0.012 0.000 1.058 414 G HN 2.250 nan 8.290 nan 0.000 0.531 415 G N -2.196 106.613 108.800 0.015 0.000 2.168 415 G HA2 0.193 4.153 3.960 0.000 0.000 0.257 415 G HA3 0.193 4.153 3.960 0.000 0.000 0.257 415 G C 1.506 176.428 174.900 0.036 0.000 0.997 415 G CA 1.131 46.247 45.100 0.027 0.000 0.708 415 G HN 2.487 nan 8.290 nan 0.000 0.520 416 G N -2.059 106.758 108.800 0.028 0.000 2.258 416 G HA2 -0.088 3.872 3.960 0.000 0.000 0.274 416 G HA3 -0.088 3.872 3.960 0.000 0.000 0.274 416 G C 1.736 176.654 174.900 0.032 0.000 1.021 416 G CA 1.781 46.898 45.100 0.028 0.000 0.798 416 G HN 2.122 nan 8.290 nan 0.000 0.507 417 V N -0.534 119.401 119.914 0.035 0.000 2.323 417 V HA 0.197 4.317 4.120 0.000 0.000 0.244 417 V C 2.928 179.044 176.094 0.037 0.000 1.041 417 V CA 2.416 64.741 62.300 0.041 0.000 1.025 417 V CB -0.662 31.190 31.823 0.047 0.000 0.656 417 V HN 1.474 nan 8.190 nan 0.000 0.451 418 A N 0.393 123.231 122.820 0.030 0.000 1.896 418 A HA -0.274 4.046 4.320 0.000 0.000 0.220 418 A C 2.180 179.777 177.584 0.022 0.000 1.206 418 A CA 2.691 54.743 52.037 0.025 0.000 0.647 418 A CB -1.050 17.962 19.000 0.019 0.000 0.828 418 A HN 0.573 nan 8.150 nan 0.000 0.455 419 L N -1.070 120.165 121.223 0.020 0.000 2.046 419 L HA -0.100 4.240 4.340 0.000 0.000 0.208 419 L C 2.373 179.254 176.870 0.019 0.000 1.077 419 L CA 1.651 56.501 54.840 0.016 0.000 0.747 419 L CB -0.666 41.402 42.059 0.015 0.000 0.896 419 L HN 0.441 nan 8.230 nan 0.000 0.432 420 I N -1.487 119.098 120.570 0.026 0.000 2.361 420 I HA -0.266 3.904 4.170 0.000 0.000 0.251 420 I C 2.422 178.556 176.117 0.029 0.000 1.133 420 I CA 0.725 62.042 61.300 0.028 0.000 1.413 420 I CB -0.115 37.906 38.000 0.036 0.000 1.073 420 I HN 0.163 nan 8.210 nan 0.000 0.424 421 R N -0.083 120.436 120.500 0.031 0.000 2.062 421 R HA -0.060 4.280 4.340 0.000 0.000 0.229 421 R C 2.337 178.650 176.300 0.021 0.000 1.128 421 R CA 1.676 57.795 56.100 0.031 0.000 0.960 421 R CB -1.295 29.026 30.300 0.035 0.000 0.855 421 R HN 0.419 nan 8.270 nan 0.000 0.432 422 V N -0.632 119.292 119.914 0.017 0.000 2.515 422 V HA -0.027 4.093 4.120 0.000 0.000 0.250 422 V C 2.030 178.131 176.094 0.010 0.000 1.058 422 V CA 1.814 64.121 62.300 0.012 0.000 1.064 422 V CB -0.834 30.994 31.823 0.008 0.000 0.675 422 V HN 0.191 nan 8.190 nan 0.000 0.461 423 A N 1.550 124.377 122.820 0.012 0.000 1.986 423 A HA -0.186 4.134 4.320 0.000 0.000 0.220 423 A C 2.549 180.139 177.584 0.010 0.000 1.171 423 A CA 2.758 54.801 52.037 0.011 0.000 0.640 423 A CB -1.000 18.008 19.000 0.012 0.000 0.811 423 A HN 1.015 nan 8.150 nan 0.000 0.451 424 S N -0.512 115.196 115.700 0.012 0.000 2.446 424 S HA -0.013 4.457 4.470 0.000 0.000 0.225 424 S C 1.719 176.324 174.600 0.008 0.000 1.016 424 S CA 0.839 59.045 58.200 0.011 0.000 0.943 424 S CB -0.206 63.002 63.200 0.013 0.000 0.786 424 S HN 0.607 nan 8.310 nan 0.000 0.508 425 K N 1.328 121.734 120.400 0.009 0.000 2.147 425 K HA 0.095 4.415 4.320 0.000 0.000 0.205 425 K C 1.235 177.838 176.600 0.005 0.000 1.049 425 K CA 0.993 57.284 56.287 0.007 0.000 0.936 425 K CB -0.426 32.078 32.500 0.007 0.000 0.722 425 K HN 0.431 nan 8.250 nan 0.000 0.446 426 L N 0.379 121.605 121.223 0.005 0.000 2.685 426 L HA 0.190 4.530 4.340 0.000 0.000 0.233 426 L C 1.898 178.770 176.870 0.004 0.000 1.173 426 L CA -0.373 54.469 54.840 0.004 0.000 0.961 426 L CB -0.113 41.948 42.059 0.003 0.000 1.217 426 L HN 0.042 nan 8.230 nan 0.000 0.478 427 A N 0.003 122.825 122.820 0.004 0.000 2.024 427 A HA -0.195 4.125 4.320 0.000 0.000 0.220 427 A C 1.469 179.055 177.584 0.003 0.000 1.164 427 A CA 1.667 53.706 52.037 0.003 0.000 0.643 427 A CB -0.205 18.797 19.000 0.003 0.000 0.806 427 A HN 0.353 nan 8.150 nan 0.000 0.451 428 D N -1.195 119.206 120.400 0.002 0.000 2.424 428 D HA 0.236 4.876 4.640 0.000 0.000 0.220 428 D C -0.285 176.016 176.300 0.002 0.000 1.150 428 D CA -0.251 53.750 54.000 0.002 0.000 0.831 428 D CB 0.128 40.929 40.800 0.001 0.000 0.981 428 D HN 0.276 nan 8.370 nan 0.000 0.500 429 L N 1.446 122.670 121.223 0.002 0.000 2.380 429 L HA 0.252 4.592 4.340 0.000 0.000 0.273 429 L C 0.207 177.078 176.870 0.002 0.000 1.138 429 L CA 0.350 55.191 54.840 0.002 0.000 0.832 429 L CB 0.291 42.351 42.059 0.002 0.000 1.124 429 L HN -0.200 nan 8.230 nan 0.000 0.454 430 R N 2.574 123.075 120.500 0.002 0.000 2.855 430 R HA 0.733 5.073 4.340 0.000 0.000 0.266 430 R C -0.400 175.902 176.300 0.003 0.000 1.034 430 R CA -0.517 55.584 56.100 0.002 0.000 0.944 430 R CB 1.543 31.844 30.300 0.002 0.000 1.219 430 R HN 0.796 nan 8.270 nan 0.000 0.474 431 G N -0.441 108.360 108.800 0.003 0.000 3.107 431 G HA2 0.222 4.182 3.960 0.000 0.000 0.232 431 G HA3 0.222 4.182 3.960 0.000 0.000 0.232 431 G C 0.020 174.922 174.900 0.003 0.000 1.339 431 G CA -0.326 44.776 45.100 0.003 0.000 1.033 431 G HN 0.419 nan 8.290 nan 0.000 0.567 432 Q N -0.106 119.696 119.800 0.003 0.000 2.369 432 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 432 Q C 0.527 176.529 176.000 0.003 0.000 0.963 432 Q CA 0.791 56.596 55.803 0.003 0.000 0.894 432 Q CB -0.013 28.727 28.738 0.004 0.000 0.965 432 Q HN 0.594 nan 8.270 nan 0.000 0.475 433 N N -1.769 116.933 118.700 0.003 0.000 3.227 433 N HA -0.034 4.706 4.740 0.000 0.000 0.241 433 N C -0.010 175.502 175.510 0.003 0.000 1.480 433 N CA -0.275 52.777 53.050 0.003 0.000 0.886 433 N CB 1.029 39.518 38.487 0.003 0.000 1.406 433 N HN -0.234 nan 8.380 nan 0.000 0.514 434 E N 0.335 120.537 120.200 0.003 0.000 2.110 434 E HA -0.125 4.225 4.350 0.000 0.000 0.193 434 E C 0.616 177.218 176.600 0.003 0.000 0.988 434 E CA 1.828 58.229 56.400 0.003 0.000 0.804 434 E CB -0.283 29.418 29.700 0.002 0.000 0.745 434 E HN 0.534 nan 8.360 nan 0.000 0.458 435 D N 0.116 120.518 120.400 0.004 0.000 2.117 435 D HA -0.155 4.485 4.640 0.000 0.000 0.197 435 D C 1.870 178.173 176.300 0.005 0.000 0.987 435 D CA 0.966 54.969 54.000 0.005 0.000 0.829 435 D CB -0.227 40.577 40.800 0.005 0.000 0.961 435 D HN 0.383 nan 8.370 nan 0.000 0.460 436 Q N 0.066 119.869 119.800 0.005 0.000 2.226 436 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 436 Q C 1.687 177.690 176.000 0.005 0.000 0.975 436 Q CA 0.646 56.453 55.803 0.005 0.000 0.866 436 Q CB 0.008 28.749 28.738 0.005 0.000 0.915 436 Q HN 0.255 nan 8.270 nan 0.000 0.440 437 N N 0.116 118.819 118.700 0.004 0.000 2.106 437 N HA -0.114 4.626 4.740 0.000 0.000 0.188 437 N C 1.873 177.385 175.510 0.004 0.000 1.029 437 N CA 0.981 54.033 53.050 0.004 0.000 0.848 437 N CB -0.423 38.065 38.487 0.003 0.000 1.007 437 N HN 0.019 nan 8.380 nan 0.000 0.423 438 V N 0.975 120.891 119.914 0.004 0.000 2.392 438 V HA -0.177 3.943 4.120 0.000 0.000 0.249 438 V C 2.366 178.463 176.094 0.005 0.000 1.059 438 V CA 1.994 64.296 62.300 0.004 0.000 1.051 438 V CB -1.276 30.550 31.823 0.004 0.000 0.658 438 V HN 0.373 nan 8.190 nan 0.000 0.455 439 G N -0.226 108.577 108.800 0.006 0.000 2.440 439 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 439 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 439 G C 1.564 176.468 174.900 0.006 0.000 1.154 439 G CA 1.082 46.186 45.100 0.007 0.000 0.767 439 G HN 0.499 nan 8.290 nan 0.000 0.552 440 I N -0.044 120.529 120.570 0.005 0.000 2.163 440 I HA -0.069 4.101 4.170 0.000 0.000 0.240 440 I C 2.730 178.850 176.117 0.005 0.000 1.081 440 I CA 1.012 62.315 61.300 0.005 0.000 1.353 440 I CB -0.094 37.909 38.000 0.004 0.000 1.054 440 I HN -0.036 nan 8.210 nan 0.000 0.407 441 K N 0.587 120.989 120.400 0.005 0.000 2.113 441 K HA -0.143 4.177 4.320 0.000 0.000 0.208 441 K C 1.928 178.532 176.600 0.005 0.000 1.047 441 K CA 1.062 57.352 56.287 0.005 0.000 0.928 441 K CB -0.746 31.756 32.500 0.004 0.000 0.716 441 K HN 0.127 nan 8.250 nan 0.000 0.446 442 V N 0.388 120.306 119.914 0.006 0.000 2.287 442 V HA -0.292 3.828 4.120 0.000 0.000 0.248 442 V C 2.173 178.272 176.094 0.008 0.000 1.053 442 V CA 2.104 64.408 62.300 0.007 0.000 1.027 442 V CB -0.697 31.130 31.823 0.007 0.000 0.646 442 V HN 0.402 nan 8.190 nan 0.000 0.447 443 A N -0.487 122.338 122.820 0.007 0.000 1.898 443 A HA -0.122 4.198 4.320 0.000 0.000 0.216 443 A C 2.173 179.761 177.584 0.007 0.000 1.181 443 A CA 1.654 53.695 52.037 0.007 0.000 0.620 443 A CB -0.485 18.518 19.000 0.006 0.000 0.819 443 A HN 0.511 nan 8.150 nan 0.000 0.442 444 L N -1.314 119.913 121.223 0.006 0.000 2.017 444 L HA -0.178 4.162 4.340 0.000 0.000 0.208 444 L C 2.783 179.658 176.870 0.008 0.000 1.073 444 L CA 1.819 56.663 54.840 0.007 0.000 0.745 444 L CB -0.539 41.524 42.059 0.006 0.000 0.894 444 L HN 0.363 nan 8.230 nan 0.000 0.432 445 R N 0.011 120.515 120.500 0.007 0.000 2.152 445 R HA -0.146 4.194 4.340 0.000 0.000 0.232 445 R C 2.275 178.580 176.300 0.008 0.000 1.117 445 R CA 1.249 57.353 56.100 0.007 0.000 0.981 445 R CB -0.166 30.138 30.300 0.006 0.000 0.870 445 R HN 0.392 nan 8.270 nan 0.000 0.451 446 A N -0.072 122.753 122.820 0.009 0.000 1.970 446 A HA -0.081 4.239 4.320 0.000 0.000 0.216 446 A C 1.989 179.579 177.584 0.011 0.000 1.170 446 A CA 0.765 52.809 52.037 0.010 0.000 0.645 446 A CB -0.223 18.784 19.000 0.011 0.000 0.816 446 A HN 0.271 nan 8.150 nan 0.000 0.447 447 M N -0.388 119.219 119.600 0.011 0.000 2.446 447 M HA -0.152 4.328 4.480 0.000 0.000 0.263 447 M C 1.558 177.867 176.300 0.014 0.000 1.066 447 M CA 1.137 56.444 55.300 0.012 0.000 1.087 447 M CB -0.210 32.396 32.600 0.010 0.000 1.406 447 M HN 0.469 nan 8.290 nan 0.000 0.459 448 E N -0.250 119.958 120.200 0.013 0.000 2.418 448 E HA -0.081 4.269 4.350 0.000 0.000 0.197 448 E C 1.939 178.547 176.600 0.013 0.000 1.026 448 E CA 0.638 57.047 56.400 0.014 0.000 0.862 448 E CB 0.033 29.740 29.700 0.011 0.000 0.799 448 E HN 0.520 nan 8.360 nan 0.000 0.518 449 A N 1.940 124.768 122.820 0.013 0.000 1.898 449 A HA -0.063 4.257 4.320 0.000 0.000 0.216 449 A C -0.391 177.201 177.584 0.014 0.000 1.181 449 A CA 0.776 52.821 52.037 0.012 0.000 0.620 449 A CB -1.204 17.803 19.000 0.012 0.000 0.819 449 A HN 0.120 nan 8.150 nan 0.000 0.442 450 P HA -0.191 nan 4.420 nan 0.000 0.214 450 P C 1.829 179.142 177.300 0.022 0.000 1.163 450 P CA 0.830 63.942 63.100 0.019 0.000 0.889 450 P CB -0.161 31.551 31.700 0.021 0.000 0.790 451 L N -0.552 120.686 121.223 0.024 0.000 2.012 451 L HA -0.221 4.119 4.340 0.000 0.000 0.210 451 L C 2.352 179.233 176.870 0.018 0.000 1.073 451 L CA 2.063 56.920 54.840 0.030 0.000 0.748 451 L CB -0.508 41.571 42.059 0.032 0.000 0.891 451 L HN -0.091 nan 8.230 nan 0.000 0.431 452 R N -0.880 119.626 120.500 0.010 0.000 2.105 452 R HA -0.191 4.149 4.340 0.000 0.000 0.239 452 R C 2.340 178.642 176.300 0.002 0.000 1.135 452 R CA 1.404 57.504 56.100 -0.000 0.000 0.967 452 R CB -0.117 30.184 30.300 0.000 0.000 0.861 452 R HN 0.447 nan 8.270 nan 0.000 0.442 453 Q N 0.267 120.073 119.800 0.009 0.000 2.096 453 Q HA -0.014 4.326 4.340 0.000 0.000 0.197 453 Q C 2.144 178.153 176.000 0.015 0.000 0.964 453 Q CA 1.187 56.996 55.803 0.010 0.000 0.838 453 Q CB -0.004 28.741 28.738 0.012 0.000 0.906 453 Q HN 0.368 nan 8.270 nan 0.000 0.444 454 I N -0.062 120.522 120.570 0.023 0.000 2.151 454 I HA -0.306 3.864 4.170 0.000 0.000 0.243 454 I C 2.260 178.404 176.117 0.044 0.000 1.080 454 I CA 1.084 62.405 61.300 0.035 0.000 1.339 454 I CB -0.409 37.620 38.000 0.048 0.000 1.039 454 I HN -0.026 nan 8.210 nan 0.000 0.409 455 V N 0.504 120.437 119.914 0.033 0.000 2.490 455 V HA -0.258 3.862 4.120 0.000 0.000 0.250 455 V C 2.295 178.389 176.094 0.001 0.000 1.061 455 V CA 1.670 63.975 62.300 0.008 0.000 1.064 455 V CB -0.410 31.369 31.823 -0.073 0.000 0.670 455 V HN 0.377 nan 8.190 nan 0.000 0.461 456 L N 0.168 121.391 121.223 0.000 0.000 2.156 456 L HA -0.055 4.285 4.340 0.000 0.000 0.208 456 L C 1.982 178.856 176.870 0.006 0.000 1.095 456 L CA 1.805 56.644 54.840 -0.001 0.000 0.770 456 L CB -0.645 41.413 42.059 -0.001 0.000 0.914 456 L HN 0.350 nan 8.230 nan 0.000 0.439 457 N N -1.817 116.890 118.700 0.011 0.000 2.520 457 N HA -0.149 4.591 4.740 0.000 0.000 0.185 457 N C 1.225 176.744 175.510 0.016 0.000 1.068 457 N CA 0.889 53.946 53.050 0.012 0.000 0.911 457 N CB -0.131 38.364 38.487 0.013 0.000 0.961 457 N HN 0.411 nan 8.380 nan 0.000 0.446 458 C N -0.286 119.029 119.300 0.024 0.000 2.697 458 C HA 0.275 4.735 4.460 0.000 0.000 0.267 458 C C 1.696 176.699 174.990 0.021 0.000 1.278 458 C CA -0.040 58.996 59.018 0.031 0.000 1.708 458 C CB -0.883 26.895 27.740 0.064 0.000 1.860 458 C HN 0.620 nan 8.230 nan 0.000 0.589 459 G N 1.505 110.312 108.800 0.012 0.000 2.143 459 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 459 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 459 G C -0.312 174.590 174.900 0.004 0.000 0.991 459 G CA 0.272 45.377 45.100 0.007 0.000 0.689 459 G HN 0.619 nan 8.290 nan 0.000 0.522 460 E N 0.044 120.244 120.200 -0.001 0.000 2.249 460 E HA 0.457 4.807 4.350 0.000 0.000 0.263 460 E C -0.137 176.442 176.600 -0.037 0.000 0.950 460 E CA -0.913 55.477 56.400 -0.018 0.000 0.827 460 E CB 0.935 30.621 29.700 -0.024 0.000 1.220 460 E HN 0.339 nan 8.360 nan 0.000 0.411 461 E N 2.344 122.518 120.200 -0.044 0.000 2.220 461 E HA 0.028 4.378 4.350 0.000 0.000 0.272 461 E C -1.935 174.629 176.600 -0.059 0.000 1.099 461 E CA -1.368 55.008 56.400 -0.040 0.000 0.907 461 E CB 0.628 30.311 29.700 -0.028 0.000 1.022 461 E HN 0.281 nan 8.360 nan 0.000 0.428 462 P HA -0.109 nan 4.420 nan 0.000 0.219 462 P C 1.375 178.649 177.300 -0.044 0.000 1.154 462 P CA 0.837 63.906 63.100 -0.051 0.000 0.826 462 P CB 0.206 31.889 31.700 -0.028 0.000 0.795 463 S N -0.469 115.214 115.700 -0.029 0.000 2.383 463 S HA -0.088 4.382 4.470 0.000 0.000 0.227 463 S C 2.075 176.661 174.600 -0.023 0.000 1.026 463 S CA 1.053 59.241 58.200 -0.020 0.000 0.981 463 S CB -1.808 61.384 63.200 -0.013 0.000 0.818 463 S HN -0.071 nan 8.310 nan 0.000 0.472 464 V N 1.717 121.614 119.914 -0.028 0.000 2.343 464 V HA -0.128 3.992 4.120 0.000 0.000 0.247 464 V C 2.593 178.673 176.094 -0.023 0.000 1.051 464 V CA 1.502 63.789 62.300 -0.022 0.000 1.036 464 V CB -0.704 31.110 31.823 -0.015 0.000 0.654 464 V HN 0.418 nan 8.190 nan 0.000 0.451 465 V N 0.140 120.015 119.914 -0.065 0.000 2.295 465 V HA -0.264 3.856 4.120 0.000 0.000 0.246 465 V C 2.699 178.785 176.094 -0.014 0.000 1.049 465 V CA 2.098 64.351 62.300 -0.077 0.000 1.024 465 V CB -1.081 30.540 31.823 -0.336 0.000 0.648 465 V HN 0.565 nan 8.190 nan 0.000 0.447 466 A N 0.276 123.081 122.820 -0.025 0.000 1.865 466 A HA -0.284 4.036 4.320 0.000 0.000 0.217 466 A C 2.043 179.631 177.584 0.006 0.000 1.191 466 A CA 2.279 54.316 52.037 -0.000 0.000 0.623 466 A CB -0.874 18.124 19.000 -0.003 0.000 0.826 466 A HN 0.587 nan 8.150 nan 0.000 0.444 467 N N -0.167 118.530 118.700 -0.005 0.000 2.049 467 N HA -0.185 4.555 4.740 0.000 0.000 0.198 467 N C 1.986 177.488 175.510 -0.012 0.000 1.030 467 N CA 2.605 55.650 53.050 -0.007 0.000 0.870 467 N CB -0.933 37.546 38.487 -0.013 0.000 1.045 467 N HN 0.723 nan 8.380 nan 0.000 0.434 468 T N -1.963 112.570 114.554 -0.036 0.000 2.951 468 T HA 0.023 4.373 4.350 0.000 0.000 0.268 468 T C 1.941 176.635 174.700 -0.010 0.000 1.073 468 T CA 0.808 62.856 62.100 -0.086 0.000 1.134 468 T CB -0.473 68.243 68.868 -0.252 0.000 0.884 468 T HN -0.041 nan 8.240 nan 0.000 0.479 469 V N 1.462 121.398 119.914 0.037 0.000 2.548 469 V HA -0.012 4.108 4.120 0.000 0.000 0.249 469 V C 2.684 178.861 176.094 0.138 0.000 1.055 469 V CA 1.501 63.872 62.300 0.118 0.000 1.065 469 V CB -0.464 31.414 31.823 0.091 0.000 0.681 469 V HN 0.516 nan 8.190 nan 0.000 0.462 470 K N 0.405 120.848 120.400 0.071 0.000 2.288 470 K HA -0.002 4.318 4.320 0.000 0.000 0.201 470 K C 2.108 178.730 176.600 0.037 0.000 1.048 470 K CA 1.017 57.335 56.287 0.051 0.000 0.956 470 K CB -0.340 32.177 32.500 0.028 0.000 0.746 470 K HN 0.540 nan 8.250 nan 0.000 0.461 471 G N 1.229 110.047 108.800 0.029 0.000 2.509 471 G HA2 -0.080 3.880 3.960 0.000 0.000 0.218 471 G HA3 -0.080 3.880 3.960 0.000 0.000 0.218 471 G C 0.722 175.600 174.900 -0.036 0.000 1.124 471 G CA 0.539 45.633 45.100 -0.010 0.000 0.776 471 G HN 0.338 nan 8.290 nan 0.000 0.547 472 G N -1.046 107.766 108.800 0.021 0.000 2.583 472 G HA2 0.533 4.493 3.960 0.000 0.000 0.280 472 G HA3 0.533 4.493 3.960 0.000 0.000 0.280 472 G C -1.131 173.773 174.900 0.007 0.000 1.376 472 G CA -0.466 44.592 45.100 -0.071 0.000 1.043 472 G HN 0.104 nan 8.290 nan 0.000 0.538 473 D N -2.211 118.193 120.400 0.007 0.000 2.559 473 D HA 0.503 5.143 4.640 0.000 0.000 0.250 473 D C 0.982 177.328 176.300 0.076 0.000 1.135 473 D CA 0.530 54.547 54.000 0.029 0.000 0.955 473 D CB 1.620 42.411 40.800 -0.015 0.000 1.442 473 D HN 0.822 nan 8.370 nan 0.000 0.471 474 G N 1.251 110.084 108.800 0.056 0.000 2.702 474 G HA2 -0.389 3.571 3.960 0.000 0.000 0.342 474 G HA3 -0.389 3.571 3.960 0.000 0.000 0.342 474 G C 0.399 175.353 174.900 0.088 0.000 1.258 474 G CA 0.822 45.959 45.100 0.060 0.000 0.990 474 G HN 0.651 nan 8.290 nan 0.000 0.548 475 N N -0.168 118.591 118.700 0.100 0.000 2.279 475 N HA 0.278 5.018 4.740 0.000 0.000 0.226 475 N C -0.138 175.463 175.510 0.152 0.000 1.126 475 N CA -0.283 52.827 53.050 0.101 0.000 0.846 475 N CB 0.316 38.845 38.487 0.070 0.000 1.050 475 N HN 0.443 nan 8.380 nan 0.000 0.502 476 Y N 1.381 121.707 120.300 0.043 0.000 2.442 476 Y HA 0.401 4.951 4.550 -0.000 0.000 0.330 476 Y C 0.589 176.547 175.900 0.096 0.000 1.129 476 Y CA 0.069 58.208 58.100 0.064 0.000 1.365 476 Y CB 0.380 38.868 38.460 0.046 0.000 1.233 476 Y HN -0.008 nan 8.280 nan 0.000 0.529 477 G N 3.973 112.603 108.800 -0.283 0.000 2.749 477 G HA2 0.254 4.214 3.960 0.000 0.000 0.300 477 G HA3 0.254 4.214 3.960 0.000 0.000 0.300 477 G C -2.427 172.413 174.900 -0.100 0.000 1.352 477 G CA -0.903 44.097 45.100 -0.167 0.000 0.789 477 G HN 0.499 nan 8.290 nan 0.000 0.509 478 Y N 1.461 121.697 120.300 -0.106 0.000 2.320 478 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 478 Y C 0.017 175.814 175.900 -0.171 0.000 1.055 478 Y CA -1.425 56.564 58.100 -0.184 0.000 1.143 478 Y CB 1.461 39.828 38.460 -0.155 0.000 1.193 478 Y HN 0.411 nan 8.280 nan 0.000 0.477 479 N N 4.701 122.983 118.700 -0.697 0.000 2.500 479 N HA 0.224 4.964 4.740 0.000 0.000 0.236 479 N C 0.302 175.321 175.510 -0.817 0.000 1.022 479 N CA 0.441 53.163 53.050 -0.548 0.000 0.935 479 N CB 1.290 39.561 38.487 -0.359 0.000 1.147 479 N HN 0.882 nan 8.380 nan 0.000 0.512 480 A N 3.858 126.376 122.820 -0.503 0.000 1.930 480 A HA -0.037 4.283 4.320 0.000 0.000 0.217 480 A C 2.084 179.542 177.584 -0.211 0.000 1.175 480 A CA 1.671 53.532 52.037 -0.294 0.000 0.627 480 A CB -0.622 18.369 19.000 -0.016 0.000 0.815 480 A HN 0.706 nan 8.150 nan 0.000 0.443 481 A N -0.283 122.428 122.820 -0.182 0.000 1.865 481 A HA -0.143 4.177 4.320 0.000 0.000 0.217 481 A C 2.407 179.901 177.584 -0.149 0.000 1.191 481 A CA 2.657 54.617 52.037 -0.129 0.000 0.623 481 A CB -1.221 17.718 19.000 -0.102 0.000 0.826 481 A HN 0.853 nan 8.150 nan 0.000 0.444 482 T N -4.326 110.103 114.554 -0.209 0.000 3.060 482 T HA 0.259 4.609 4.350 0.000 0.000 0.249 482 T C 0.406 174.973 174.700 -0.222 0.000 1.079 482 T CA 0.888 62.880 62.100 -0.180 0.000 1.013 482 T CB -0.175 68.600 68.868 -0.155 0.000 0.975 482 T HN 0.568 nan 8.240 nan 0.000 0.518 483 E N 1.186 121.166 120.200 -0.368 0.000 2.868 483 E HA -0.166 4.184 4.350 0.000 0.000 0.278 483 E C -0.231 176.161 176.600 -0.346 0.000 1.009 483 E CA 0.944 57.137 56.400 -0.345 0.000 0.856 483 E CB -1.309 28.340 29.700 -0.084 0.000 1.428 483 E HN 0.971 nan 8.360 nan 0.000 0.423 484 E N -0.755 119.155 120.200 -0.483 0.000 2.367 484 E HA 0.480 4.830 4.350 0.000 0.000 0.273 484 E C -0.729 175.630 176.600 -0.402 0.000 0.903 484 E CA -0.967 55.238 56.400 -0.324 0.000 0.764 484 E CB 0.990 30.630 29.700 -0.100 0.000 1.252 484 E HN 0.045 nan 8.360 nan 0.000 0.446 485 Y N 0.394 120.684 120.300 -0.016 0.000 2.300 485 Y HA 0.628 5.178 4.550 0.000 0.000 0.328 485 Y C 1.140 176.995 175.900 -0.075 0.000 1.270 485 Y CA 0.915 58.953 58.100 -0.104 0.000 1.352 485 Y CB 1.597 39.998 38.460 -0.099 0.000 1.286 485 Y HN 0.865 nan 8.280 nan 0.000 0.536 486 G N 0.430 109.233 108.800 0.006 0.000 2.325 486 G HA2 0.012 3.972 3.960 0.000 0.000 0.295 486 G HA3 0.012 3.972 3.960 0.000 0.000 0.295 486 G C -1.942 173.018 174.900 0.100 0.000 1.274 486 G CA -1.154 44.016 45.100 0.118 0.000 0.857 486 G HN 0.544 nan 8.290 nan 0.000 0.499 487 N N 1.107 119.875 118.700 0.114 0.000 2.406 487 N HA 0.146 4.886 4.740 0.000 0.000 0.251 487 N C 1.660 177.195 175.510 0.043 0.000 1.069 487 N CA -0.552 52.559 53.050 0.102 0.000 0.947 487 N CB 0.881 39.425 38.487 0.095 0.000 1.111 487 N HN 0.380 nan 8.380 nan 0.000 0.497 488 M N 3.354 122.972 119.600 0.031 0.000 2.108 488 M HA -0.157 4.323 4.480 0.000 0.000 0.261 488 M C 1.607 177.913 176.300 0.009 0.000 1.066 488 M CA 1.079 56.382 55.300 0.006 0.000 1.107 488 M CB -0.620 31.983 32.600 0.006 0.000 1.356 488 M HN 0.529 nan 8.290 nan 0.000 0.406 489 I N 0.477 121.059 120.570 0.021 0.000 2.286 489 I HA -0.248 3.922 4.170 0.000 0.000 0.248 489 I C 1.875 178.000 176.117 0.013 0.000 1.115 489 I CA 1.390 62.700 61.300 0.017 0.000 1.392 489 I CB -1.521 36.492 38.000 0.022 0.000 1.065 489 I HN 0.242 nan 8.210 nan 0.000 0.418 490 D N 0.580 120.991 120.400 0.018 0.000 2.149 490 D HA -0.071 4.569 4.640 0.000 0.000 0.201 490 D C 2.201 178.504 176.300 0.005 0.000 0.972 490 D CA 0.969 54.978 54.000 0.015 0.000 0.835 490 D CB -0.027 40.788 40.800 0.024 0.000 0.966 490 D HN 0.334 nan 8.370 nan 0.000 0.476 491 M N -0.819 118.780 119.600 -0.001 0.000 2.618 491 M HA 0.176 4.656 4.480 0.000 0.000 0.240 491 M C 1.173 177.462 176.300 -0.018 0.000 1.123 491 M CA 0.537 55.827 55.300 -0.016 0.000 1.060 491 M CB 0.511 33.091 32.600 -0.034 0.000 1.535 491 M HN 0.026 nan 8.290 nan 0.000 0.507 492 G N 2.008 110.802 108.800 -0.009 0.000 2.148 492 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 492 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 492 G C 0.153 175.046 174.900 -0.011 0.000 0.981 492 G CA -0.214 44.881 45.100 -0.008 0.000 0.670 492 G HN 0.550 nan 8.290 nan 0.000 0.528 493 I N 1.855 122.416 120.570 -0.015 0.000 2.227 493 I HA 0.326 4.496 4.170 0.000 0.000 0.297 493 I C 0.526 176.641 176.117 -0.004 0.000 1.173 493 I CA -0.126 61.165 61.300 -0.015 0.000 1.356 493 I CB -0.091 37.892 38.000 -0.029 0.000 1.485 493 I HN 0.068 nan 8.210 nan 0.000 0.604 494 L N 3.441 124.664 121.223 0.001 0.000 2.322 494 L HA 0.605 4.945 4.340 0.000 0.000 0.281 494 L C -0.618 176.258 176.870 0.009 0.000 1.014 494 L CA -0.960 53.883 54.840 0.006 0.000 0.815 494 L CB 1.289 43.353 42.059 0.008 0.000 1.247 494 L HN 0.214 nan 8.230 nan 0.000 0.421 495 D N 2.834 123.241 120.400 0.012 0.000 2.193 495 D HA 0.408 5.048 4.640 0.000 0.000 0.249 495 D C -2.473 173.836 176.300 0.016 0.000 1.034 495 D CA -1.474 52.535 54.000 0.014 0.000 0.902 495 D CB 1.731 42.540 40.800 0.015 0.000 1.182 495 D HN 0.255 nan 8.370 nan 0.000 0.436 496 P HA 0.159 nan 4.420 nan 0.000 0.279 496 P C 0.635 177.945 177.300 0.016 0.000 1.239 496 P CA -0.281 62.830 63.100 0.019 0.000 0.789 496 P CB 0.799 32.514 31.700 0.025 0.000 0.933 497 T N 1.697 116.258 114.554 0.011 0.000 2.674 497 T HA -0.192 4.158 4.350 0.000 0.000 0.265 497 T C 1.638 176.339 174.700 0.002 0.000 1.039 497 T CA 1.351 63.455 62.100 0.006 0.000 1.150 497 T CB -0.474 68.396 68.868 0.003 0.000 0.864 497 T HN 0.490 nan 8.240 nan 0.000 0.427 498 K N 0.846 121.250 120.400 0.006 0.000 2.107 498 K HA -0.188 4.132 4.320 0.000 0.000 0.211 498 K C 2.391 178.997 176.600 0.010 0.000 1.049 498 K CA 1.880 58.171 56.287 0.006 0.000 0.927 498 K CB -0.509 32.002 32.500 0.019 0.000 0.714 498 K HN 0.319 nan 8.250 nan 0.000 0.452 499 V N -0.237 119.691 119.914 0.024 0.000 2.358 499 V HA -0.179 3.941 4.120 0.000 0.000 0.246 499 V C 1.758 177.861 176.094 0.015 0.000 1.047 499 V CA 2.440 64.759 62.300 0.032 0.000 1.035 499 V CB -0.732 31.118 31.823 0.045 0.000 0.658 499 V HN 0.394 nan 8.190 nan 0.000 0.452 500 T N 0.641 115.200 114.554 0.008 0.000 2.746 500 T HA -0.146 4.204 4.350 0.000 0.000 0.267 500 T C 2.046 176.735 174.700 -0.019 0.000 1.039 500 T CA 1.872 63.973 62.100 0.001 0.000 1.142 500 T CB -0.446 68.424 68.868 0.004 0.000 0.866 500 T HN 0.506 nan 8.240 nan 0.000 0.444 501 R N 1.146 121.627 120.500 -0.032 0.000 2.082 501 R HA -0.093 4.247 4.340 0.000 0.000 0.234 501 R C 2.567 178.793 176.300 -0.124 0.000 1.136 501 R CA 1.945 58.007 56.100 -0.064 0.000 0.935 501 R CB -0.811 29.455 30.300 -0.058 0.000 0.842 501 R HN 0.294 nan 8.270 nan 0.000 0.430 502 S N 0.634 116.256 115.700 -0.131 0.000 2.368 502 S HA -0.137 4.333 4.470 0.000 0.000 0.225 502 S C 2.038 176.530 174.600 -0.179 0.000 1.030 502 S CA 1.247 59.292 58.200 -0.258 0.000 0.999 502 S CB -0.343 62.816 63.200 -0.068 0.000 0.844 502 S HN 0.578 nan 8.310 nan 0.000 0.459 503 A N 1.901 124.712 122.820 -0.015 0.000 1.873 503 A HA -0.131 4.189 4.320 0.000 0.000 0.218 503 A C 2.121 179.708 177.584 0.004 0.000 1.193 503 A CA 1.519 53.583 52.037 0.044 0.000 0.629 503 A CB -0.993 18.030 19.000 0.039 0.000 0.826 503 A HN 0.456 nan 8.150 nan 0.000 0.447 504 L N -0.670 120.530 121.223 -0.038 0.000 1.989 504 L HA -0.271 4.069 4.340 0.000 0.000 0.211 504 L C 2.798 179.630 176.870 -0.063 0.000 1.071 504 L CA 2.445 57.263 54.840 -0.037 0.000 0.749 504 L CB -0.857 41.179 42.059 -0.037 0.000 0.890 504 L HN 0.573 nan 8.230 nan 0.000 0.431 505 Q N -1.154 118.548 119.800 -0.163 0.000 2.030 505 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 505 Q C 2.062 178.004 176.000 -0.095 0.000 0.986 505 Q CA 2.190 57.876 55.803 -0.195 0.000 0.843 505 Q CB -0.293 28.232 28.738 -0.357 0.000 0.904 505 Q HN 0.487 nan 8.270 nan 0.000 0.420 506 Y N -0.064 120.243 120.300 0.012 0.000 2.200 506 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 506 Y C 2.388 178.294 175.900 0.010 0.000 1.137 506 Y CA 0.756 58.863 58.100 0.011 0.000 1.163 506 Y CB -1.070 37.397 38.460 0.012 0.000 0.988 506 Y HN 0.138 nan 8.280 nan 0.000 0.518 507 A N 0.187 123.101 122.820 0.158 0.000 1.908 507 A HA -0.140 4.180 4.320 0.000 0.000 0.218 507 A C 2.520 180.145 177.584 0.068 0.000 1.181 507 A CA 2.097 54.190 52.037 0.093 0.000 0.627 507 A CB -1.233 17.805 19.000 0.063 0.000 0.818 507 A HN 0.396 nan 8.150 nan 0.000 0.445 508 A N -0.821 122.030 122.820 0.053 0.000 1.877 508 A HA -0.110 4.210 4.320 0.000 0.000 0.216 508 A C 2.483 180.095 177.584 0.046 0.000 1.186 508 A CA 2.229 54.288 52.037 0.036 0.000 0.620 508 A CB -1.118 17.892 19.000 0.017 0.000 0.822 508 A HN 0.596 nan 8.150 nan 0.000 0.443 509 S N -0.486 115.254 115.700 0.068 0.000 2.359 509 S HA -0.184 4.286 4.470 0.000 0.000 0.222 509 S C 1.964 176.602 174.600 0.062 0.000 1.038 509 S CA 2.285 60.530 58.200 0.075 0.000 1.051 509 S CB -0.750 62.524 63.200 0.124 0.000 0.944 509 S HN 0.433 nan 8.310 nan 0.000 0.433 510 V N 2.370 122.325 119.914 0.068 0.000 2.237 510 V HA -0.066 4.054 4.120 0.000 0.000 0.245 510 V C 2.936 179.052 176.094 0.037 0.000 1.046 510 V CA 1.793 64.121 62.300 0.046 0.000 1.007 510 V CB -1.740 30.107 31.823 0.040 0.000 0.638 510 V HN 0.620 nan 8.190 nan 0.000 0.445 511 A N 1.005 123.848 122.820 0.038 0.000 1.978 511 A HA -0.087 4.233 4.320 0.000 0.000 0.220 511 A C 2.390 179.989 177.584 0.025 0.000 1.170 511 A CA 2.043 54.097 52.037 0.029 0.000 0.636 511 A CB -1.371 17.645 19.000 0.028 0.000 0.810 511 A HN 0.579 nan 8.150 nan 0.000 0.448 512 G N -0.061 108.755 108.800 0.027 0.000 2.480 512 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 512 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 512 G C 1.570 176.483 174.900 0.022 0.000 1.200 512 G CA 1.106 46.220 45.100 0.023 0.000 0.782 512 G HN 0.435 nan 8.290 nan 0.000 0.554 513 L N -0.545 120.693 121.223 0.024 0.000 2.042 513 L HA -0.064 4.276 4.340 0.000 0.000 0.210 513 L C 2.969 179.851 176.870 0.020 0.000 1.076 513 L CA 1.397 56.250 54.840 0.022 0.000 0.749 513 L CB -0.246 41.827 42.059 0.023 0.000 0.893 513 L HN 0.287 nan 8.230 nan 0.000 0.432 514 M N 0.037 119.649 119.600 0.021 0.000 2.149 514 M HA -0.218 4.262 4.480 0.000 0.000 0.261 514 M C 2.032 178.342 176.300 0.017 0.000 1.064 514 M CA 1.781 57.093 55.300 0.019 0.000 1.102 514 M CB -0.129 32.483 32.600 0.020 0.000 1.369 514 M HN 0.304 nan 8.290 nan 0.000 0.408 515 I N -2.624 117.956 120.570 0.017 0.000 3.001 515 I HA -0.053 4.117 4.170 0.000 0.000 0.268 515 I C 1.588 177.714 176.117 0.015 0.000 1.267 515 I CA 1.231 62.540 61.300 0.014 0.000 1.472 515 I CB -1.131 36.877 38.000 0.014 0.000 1.089 515 I HN 0.253 nan 8.210 nan 0.000 0.468 516 T N -2.566 111.998 114.554 0.017 0.000 3.188 516 T HA 0.161 4.511 4.350 0.000 0.000 0.250 516 T C 0.701 175.413 174.700 0.020 0.000 1.077 516 T CA -0.229 61.882 62.100 0.018 0.000 0.967 516 T CB -0.892 67.987 68.868 0.019 0.000 1.006 516 T HN 0.213 nan 8.240 nan 0.000 0.552 517 T N 2.612 117.177 114.554 0.018 0.000 2.761 517 T HA 0.265 4.615 4.350 0.000 0.000 0.296 517 T C 0.764 175.475 174.700 0.019 0.000 0.934 517 T CA -0.168 61.942 62.100 0.016 0.000 1.091 517 T CB 1.357 70.231 68.868 0.010 0.000 0.896 517 T HN 0.364 nan 8.240 nan 0.000 0.515 518 E N 1.453 121.671 120.200 0.031 0.000 2.485 518 E HA 0.203 4.553 4.350 0.000 0.000 0.213 518 E C -0.019 176.621 176.600 0.066 0.000 0.923 518 E CA -0.072 56.363 56.400 0.059 0.000 1.054 518 E CB 0.510 30.260 29.700 0.082 0.000 1.077 518 E HN 0.599 nan 8.360 nan 0.000 0.509 519 C N 0.307 119.606 119.300 -0.002 0.000 3.082 519 C HA 0.731 5.191 4.460 0.000 0.000 0.324 519 C C -1.597 173.316 174.990 -0.127 0.000 1.210 519 C CA -0.712 58.220 59.018 -0.143 0.000 1.366 519 C CB 0.497 28.155 27.740 -0.136 0.000 1.756 519 C HN 0.287 nan 8.230 nan 0.000 0.485 520 M N 4.638 124.136 119.600 -0.170 0.000 2.393 520 M HA 0.591 5.071 4.480 0.000 0.000 0.299 520 M C -1.224 175.122 176.300 0.077 0.000 1.103 520 M CA -0.600 54.706 55.300 0.009 0.000 0.910 520 M CB 2.237 34.916 32.600 0.132 0.000 1.659 520 M HN 0.411 nan 8.290 nan 0.000 0.445 521 V N 1.530 121.480 119.914 0.060 0.000 2.409 521 V HA 0.664 4.784 4.120 0.000 0.000 0.290 521 V C -0.361 175.712 176.094 -0.035 0.000 1.017 521 V CA -0.340 61.971 62.300 0.018 0.000 0.841 521 V CB 1.799 33.612 31.823 -0.016 0.000 1.003 521 V HN 0.965 nan 8.190 nan 0.000 0.426 522 T N 2.224 116.706 114.554 -0.119 0.000 2.812 522 T HA 0.458 4.808 4.350 0.000 0.000 0.294 522 T C -1.059 173.520 174.700 -0.203 0.000 1.159 522 T CA -0.522 61.445 62.100 -0.222 0.000 1.008 522 T CB 1.928 70.530 68.868 -0.443 0.000 1.289 522 T HN 0.580 nan 8.240 nan 0.000 0.514 523 D N 1.205 121.498 120.400 -0.180 0.000 2.361 523 D HA 0.323 4.963 4.640 0.000 0.000 0.239 523 D C 0.188 176.398 176.300 -0.150 0.000 1.200 523 D CA 0.056 53.977 54.000 -0.131 0.000 0.915 523 D CB 0.341 41.080 40.800 -0.101 0.000 1.170 523 D HN 0.379 nan 8.370 nan 0.000 0.444 524 L N 2.109 123.277 121.223 -0.092 0.000 2.417 524 L HA 0.266 4.606 4.340 0.000 0.000 0.268 524 L C -1.439 175.390 176.870 -0.069 0.000 1.158 524 L CA -1.515 53.283 54.840 -0.071 0.000 0.819 524 L CB 0.356 42.396 42.059 -0.033 0.000 1.112 524 L HN 0.339 nan 8.230 nan 0.000 0.458 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 525 P CB 0.000 31.689 31.700 -0.019 0.000 0.726