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 1sx4_1_I 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 0.000 177.581 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 3.474 126.294 122.820 0.000 0.000 2.477 3 A HA 0.591 4.911 4.320 0.000 0.000 0.246 3 A C 0.467 178.053 177.584 0.003 0.000 1.078 3 A CA 0.086 52.127 52.037 0.006 0.000 0.770 3 A CB 0.201 19.208 19.000 0.011 0.000 1.011 3 A HN 0.649 nan 8.150 nan 0.000 0.494 4 K N 1.227 121.632 120.400 0.008 0.000 2.210 4 K HA 0.470 4.790 4.320 0.000 0.000 0.236 4 K C -1.146 175.474 176.600 0.034 0.000 1.016 4 K CA -0.682 55.607 56.287 0.004 0.000 0.913 4 K CB 1.008 33.504 32.500 -0.007 0.000 1.141 4 K HN 0.685 nan 8.250 nan 0.000 0.462 5 D N 0.765 121.194 120.400 0.048 0.000 2.481 5 D HA 0.308 4.948 4.640 0.000 0.000 0.246 5 D C -1.410 175.016 176.300 0.210 0.000 1.109 5 D CA -0.618 53.463 54.000 0.134 0.000 0.845 5 D CB 1.247 42.151 40.800 0.173 0.000 1.160 5 D HN 0.119 nan 8.370 nan 0.000 0.534 6 V N 3.896 123.905 119.914 0.159 0.000 2.417 6 V HA 0.509 4.629 4.120 0.000 0.000 0.291 6 V C 0.228 176.302 176.094 -0.034 0.000 1.024 6 V CA -0.795 61.535 62.300 0.050 0.000 0.861 6 V CB 1.645 33.459 31.823 -0.016 0.000 0.985 6 V HN 0.387 nan 8.190 nan 0.000 0.436 7 K N 2.913 123.200 120.400 -0.189 0.000 2.318 7 K HA 0.757 5.077 4.320 0.000 0.000 0.249 7 K C -1.637 174.707 176.600 -0.427 0.000 0.942 7 K CA -0.479 55.628 56.287 -0.300 0.000 0.808 7 K CB 2.002 34.126 32.500 -0.627 0.000 1.189 7 K HN 0.498 nan 8.250 nan 0.000 0.428 8 F N 0.321 120.228 119.950 -0.072 0.000 2.579 8 F HA 0.363 4.890 4.527 0.000 0.000 0.324 8 F C 1.352 177.127 175.800 -0.042 0.000 1.058 8 F CA 0.265 58.243 58.000 -0.036 0.000 0.944 8 F CB 1.803 40.789 39.000 -0.022 0.000 1.245 8 F HN 0.813 nan 8.300 nan 0.000 0.477 9 G N 1.972 110.889 108.800 0.195 0.000 2.669 9 G HA2 -0.507 3.453 3.960 0.000 0.000 0.365 9 G HA3 -0.507 3.453 3.960 0.000 0.000 0.365 9 G C 1.299 176.225 174.900 0.044 0.000 1.119 9 G CA 1.668 46.831 45.100 0.104 0.000 0.908 9 G HN 0.668 nan 8.290 nan 0.000 0.615 10 N N 1.207 119.928 118.700 0.034 0.000 2.080 10 N HA -0.013 4.727 4.740 0.000 0.000 0.189 10 N C 1.926 177.424 175.510 -0.020 0.000 1.036 10 N CA 1.786 54.840 53.050 0.006 0.000 0.846 10 N CB -0.373 38.117 38.487 0.005 0.000 1.015 10 N HN 0.551 nan 8.380 nan 0.000 0.423 11 D N 0.732 121.113 120.400 -0.032 0.000 2.177 11 D HA -0.256 4.384 4.640 0.000 0.000 0.189 11 D C 1.826 178.045 176.300 -0.136 0.000 1.002 11 D CA 1.692 55.637 54.000 -0.091 0.000 0.845 11 D CB -0.964 39.767 40.800 -0.115 0.000 0.960 11 D HN 0.317 nan 8.370 nan 0.000 0.447 12 A N 1.366 124.103 122.820 -0.139 0.000 1.909 12 A HA -0.331 3.989 4.320 0.000 0.000 0.221 12 A C 2.188 179.733 177.584 -0.065 0.000 1.223 12 A CA 2.722 54.677 52.037 -0.136 0.000 0.658 12 A CB -0.778 18.175 19.000 -0.078 0.000 0.831 12 A HN 0.292 nan 8.150 nan 0.000 0.462 13 R N -1.288 119.192 120.500 -0.033 0.000 2.119 13 R HA 0.057 4.397 4.340 0.000 0.000 0.222 13 R C 2.025 178.317 176.300 -0.012 0.000 1.088 13 R CA 1.037 57.131 56.100 -0.009 0.000 0.984 13 R CB -0.554 29.747 30.300 0.001 0.000 0.884 13 R HN 0.403 nan 8.270 nan 0.000 0.447 14 V N 1.796 121.695 119.914 -0.026 0.000 2.270 14 V HA -0.239 3.881 4.120 0.000 0.000 0.245 14 V C 2.191 178.275 176.094 -0.016 0.000 1.043 14 V CA 1.657 63.945 62.300 -0.021 0.000 1.014 14 V CB -0.307 31.500 31.823 -0.027 0.000 0.645 14 V HN 0.167 nan 8.190 nan 0.000 0.447 15 K N -0.494 119.883 120.400 -0.038 0.000 2.034 15 K HA -0.234 4.086 4.320 0.000 0.000 0.214 15 K C 2.090 178.713 176.600 0.038 0.000 1.051 15 K CA 1.909 58.191 56.287 -0.007 0.000 0.931 15 K CB -0.772 31.692 32.500 -0.060 0.000 0.715 15 K HN 0.388 nan 8.250 nan 0.000 0.446 16 M N 0.048 119.669 119.600 0.035 0.000 2.106 16 M HA -0.218 4.262 4.480 0.000 0.000 0.259 16 M C 2.158 178.477 176.300 0.031 0.000 1.068 16 M CA 1.308 56.635 55.300 0.045 0.000 1.100 16 M CB -0.292 32.331 32.600 0.037 0.000 1.351 16 M HN 0.095 nan 8.290 nan 0.000 0.404 17 L N 0.298 121.532 121.223 0.019 0.000 2.044 17 L HA -0.132 4.208 4.340 0.000 0.000 0.205 17 L C 2.362 179.242 176.870 0.017 0.000 1.075 17 L CA 1.766 56.615 54.840 0.015 0.000 0.747 17 L CB -0.621 41.444 42.059 0.009 0.000 0.903 17 L HN 0.142 nan 8.230 nan 0.000 0.435 18 R N -0.095 120.415 120.500 0.017 0.000 2.080 18 R HA -0.118 4.222 4.340 0.000 0.000 0.236 18 R C 2.223 178.536 176.300 0.021 0.000 1.137 18 R CA 1.344 57.454 56.100 0.017 0.000 0.943 18 R CB -1.472 28.839 30.300 0.019 0.000 0.846 18 R HN 0.573 nan 8.270 nan 0.000 0.431 19 G N 1.397 110.215 108.800 0.030 0.000 2.681 19 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 19 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 19 G C 1.478 176.390 174.900 0.021 0.000 1.210 19 G CA 1.491 46.608 45.100 0.030 0.000 0.783 19 G HN 0.330 nan 8.290 nan 0.000 0.609 20 V N 1.184 121.110 119.914 0.021 0.000 2.392 20 V HA -0.246 3.874 4.120 0.000 0.000 0.249 20 V C 2.290 178.392 176.094 0.014 0.000 1.059 20 V CA 2.929 65.239 62.300 0.017 0.000 1.051 20 V CB -0.858 30.976 31.823 0.018 0.000 0.658 20 V HN 0.543 nan 8.190 nan 0.000 0.455 21 N N -0.126 118.582 118.700 0.014 0.000 2.061 21 N HA -0.179 4.561 4.740 0.000 0.000 0.193 21 N C 1.760 177.276 175.510 0.010 0.000 1.030 21 N CA 1.933 54.990 53.050 0.011 0.000 0.856 21 N CB -0.358 38.135 38.487 0.010 0.000 1.023 21 N HN 0.456 nan 8.380 nan 0.000 0.424 22 V N 1.310 121.230 119.914 0.011 0.000 2.358 22 V HA -0.167 3.953 4.120 0.000 0.000 0.246 22 V C 2.189 178.287 176.094 0.008 0.000 1.047 22 V CA 1.137 63.442 62.300 0.009 0.000 1.035 22 V CB -0.517 31.313 31.823 0.010 0.000 0.658 22 V HN 0.364 nan 8.190 nan 0.000 0.452 23 L N 0.111 121.338 121.223 0.008 0.000 1.944 23 L HA -0.268 4.072 4.340 0.000 0.000 0.218 23 L C 2.707 179.580 176.870 0.004 0.000 1.075 23 L CA 2.383 57.226 54.840 0.005 0.000 0.767 23 L CB -0.798 41.264 42.059 0.005 0.000 0.890 23 L HN 0.379 nan 8.230 nan 0.000 0.434 24 A N -0.465 122.358 122.820 0.006 0.000 1.958 24 A HA -0.291 4.029 4.320 0.000 0.000 0.221 24 A C 1.779 179.367 177.584 0.006 0.000 1.178 24 A CA 2.308 54.349 52.037 0.006 0.000 0.642 24 A CB -0.686 18.319 19.000 0.009 0.000 0.816 24 A HN 0.575 nan 8.150 nan 0.000 0.453 25 D N -0.510 119.894 120.400 0.006 0.000 2.224 25 D HA 0.099 4.739 4.640 0.000 0.000 0.205 25 D C 2.060 178.362 176.300 0.005 0.000 0.965 25 D CA 1.197 55.201 54.000 0.006 0.000 0.852 25 D CB -0.249 40.555 40.800 0.006 0.000 0.947 25 D HN 0.471 nan 8.370 nan 0.000 0.494 26 A N 0.234 123.057 122.820 0.004 0.000 1.975 26 A HA -0.006 4.314 4.320 0.000 0.000 0.215 26 A C 2.218 179.803 177.584 0.002 0.000 1.170 26 A CA 0.542 52.581 52.037 0.003 0.000 0.656 26 A CB -0.176 18.826 19.000 0.003 0.000 0.821 26 A HN 0.168 nan 8.150 nan 0.000 0.449 27 V N 0.536 120.451 119.914 0.002 0.000 3.174 27 V HA -0.051 4.069 4.120 0.000 0.000 0.254 27 V C 2.235 178.329 176.094 0.001 0.000 1.120 27 V CA 1.728 64.028 62.300 0.000 0.000 1.114 27 V CB -0.241 31.581 31.823 -0.001 0.000 0.756 27 V HN 0.782 nan 8.190 nan 0.000 0.467 28 K N 0.530 120.932 120.400 0.003 0.000 2.418 28 K HA -0.004 4.316 4.320 0.000 0.000 0.195 28 K C 1.444 178.046 176.600 0.005 0.000 1.035 28 K CA 1.533 57.823 56.287 0.004 0.000 1.003 28 K CB -0.133 32.371 32.500 0.006 0.000 0.793 28 K HN 0.463 nan 8.250 nan 0.000 0.494 29 V N -0.524 119.392 119.914 0.004 0.000 3.461 29 V HA -0.016 4.104 4.120 0.000 0.000 0.267 29 V C 1.552 177.647 176.094 0.003 0.000 1.186 29 V CA 1.102 63.404 62.300 0.004 0.000 1.154 29 V CB -0.723 31.102 31.823 0.004 0.000 0.802 29 V HN 0.453 nan 8.190 nan 0.000 0.474 30 T N -2.619 111.935 114.554 0.001 0.000 3.145 30 T HA 0.279 4.629 4.350 0.000 0.000 0.255 30 T C 1.306 176.005 174.700 -0.002 0.000 1.039 30 T CA 0.528 62.628 62.100 -0.001 0.000 0.928 30 T CB 0.554 69.421 68.868 -0.002 0.000 1.029 30 T HN 0.387 nan 8.240 nan 0.000 0.554 31 L N 1.960 123.184 121.223 0.000 0.000 2.162 31 L HA 0.468 4.809 4.340 0.000 0.000 0.205 31 L C 1.466 178.334 176.870 -0.003 0.000 1.086 31 L CA 0.745 55.585 54.840 -0.001 0.000 0.778 31 L CB -1.070 40.990 42.059 0.003 0.000 0.928 31 L HN 0.330 nan 8.230 nan 0.000 0.446 32 G N -0.094 108.705 108.800 -0.002 0.000 2.680 32 G HA2 0.037 3.997 3.960 0.000 0.000 0.274 32 G HA3 0.037 3.997 3.960 0.000 0.000 0.274 32 G C -1.453 173.436 174.900 -0.019 0.000 1.292 32 G CA 0.106 45.201 45.100 -0.009 0.000 1.007 32 G HN 0.375 nan 8.290 nan 0.000 0.578 33 P HA 0.010 nan 4.420 nan 0.000 0.231 33 P C 0.349 177.631 177.300 -0.029 0.000 1.158 33 P CA 1.084 64.163 63.100 -0.036 0.000 0.763 33 P CB 0.327 31.993 31.700 -0.056 0.000 0.805 34 K N 0.500 120.887 120.400 -0.022 0.000 3.163 34 K HA 0.361 4.681 4.320 0.000 0.000 0.186 34 K C 0.570 177.166 176.600 -0.006 0.000 1.111 34 K CA -0.401 55.877 56.287 -0.015 0.000 0.918 34 K CB 0.999 33.491 32.500 -0.014 0.000 1.059 34 K HN -0.004 nan 8.250 nan 0.000 0.558 35 G N 0.717 109.513 108.800 -0.006 0.000 2.528 35 G HA2 0.311 4.271 3.960 0.000 0.000 0.289 35 G HA3 0.311 4.271 3.960 0.000 0.000 0.289 35 G C -0.048 174.851 174.900 -0.001 0.000 1.192 35 G CA -0.533 44.565 45.100 -0.003 0.000 0.921 35 G HN 0.158 nan 8.290 nan 0.000 0.512 36 R N -0.226 120.274 120.500 0.000 0.000 2.608 36 R HA 0.319 4.659 4.340 0.000 0.000 0.255 36 R C 0.045 176.345 176.300 0.000 0.000 1.086 36 R CA -0.849 55.252 56.100 0.001 0.000 1.125 36 R CB 0.381 30.682 30.300 0.002 0.000 1.193 36 R HN 0.575 nan 8.270 nan 0.000 0.553 37 N N -0.072 118.629 118.700 0.001 0.000 2.524 37 N HA 0.239 4.979 4.740 0.000 0.000 0.283 37 N C -0.618 174.892 175.510 0.001 0.000 1.142 37 N CA -0.344 52.706 53.050 0.001 0.000 0.984 37 N CB 1.663 40.151 38.487 0.001 0.000 1.155 37 N HN 0.064 nan 8.380 nan 0.000 0.467 38 V N 1.666 121.581 119.914 0.001 0.000 2.513 38 V HA 0.316 4.436 4.120 0.000 0.000 0.299 38 V C 0.051 176.146 176.094 0.002 0.000 1.035 38 V CA -0.790 61.511 62.300 0.002 0.000 0.889 38 V CB 2.098 33.922 31.823 0.001 0.000 0.988 38 V HN 0.313 nan 8.190 nan 0.000 0.440 39 V N 5.899 125.815 119.914 0.002 0.000 2.398 39 V HA 0.469 4.589 4.120 0.000 0.000 0.286 39 V C -0.648 175.448 176.094 0.003 0.000 1.026 39 V CA -0.530 61.772 62.300 0.003 0.000 0.868 39 V CB 1.498 33.322 31.823 0.002 0.000 0.982 39 V HN 0.522 nan 8.190 nan 0.000 0.443 40 L N 4.309 125.535 121.223 0.005 0.000 2.388 40 L HA 0.492 4.832 4.340 0.000 0.000 0.267 40 L C -0.077 176.798 176.870 0.009 0.000 0.995 40 L CA -0.234 54.610 54.840 0.007 0.000 0.864 40 L CB 1.100 43.164 42.059 0.008 0.000 1.216 40 L HN 0.596 nan 8.230 nan 0.000 0.430 41 D N 3.233 123.637 120.400 0.007 0.000 2.378 41 D HA 0.173 4.813 4.640 0.000 0.000 0.238 41 D C -0.201 176.109 176.300 0.015 0.000 1.180 41 D CA 0.448 54.452 54.000 0.007 0.000 0.895 41 D CB 0.824 41.623 40.800 -0.002 0.000 1.192 41 D HN 0.284 nan 8.370 nan 0.000 0.438 42 K N 1.555 121.969 120.400 0.022 0.000 2.535 42 K HA 0.183 4.503 4.320 0.000 0.000 0.251 42 K C 0.545 177.179 176.600 0.056 0.000 0.942 42 K CA -0.527 55.787 56.287 0.046 0.000 0.798 42 K CB 1.429 33.960 32.500 0.051 0.000 1.267 42 K HN 0.366 nan 8.250 nan 0.000 0.434 43 S N 2.659 118.409 115.700 0.082 0.000 2.460 43 S HA -0.139 4.331 4.470 0.000 0.000 0.241 43 S C 0.484 175.072 174.600 -0.019 0.000 1.051 43 S CA 1.529 59.746 58.200 0.030 0.000 1.223 43 S CB -0.317 62.981 63.200 0.163 0.000 1.160 43 S HN 0.463 nan 8.310 nan 0.000 0.424 44 F N 0.841 120.790 119.950 -0.002 0.000 2.377 44 F HA 0.579 5.107 4.527 0.000 0.000 0.328 44 F C 1.235 177.034 175.800 -0.001 0.000 1.094 44 F CA -0.121 57.878 58.000 -0.002 0.000 1.093 44 F CB -0.018 38.981 39.000 -0.002 0.000 1.214 44 F HN 0.570 nan 8.300 nan 0.000 0.518 45 G N 0.394 109.289 108.800 0.158 0.000 2.693 45 G HA2 0.209 4.169 3.960 0.000 0.000 0.226 45 G HA3 0.209 4.169 3.960 0.000 0.000 0.226 45 G C -0.788 174.142 174.900 0.051 0.000 1.354 45 G CA -0.655 44.499 45.100 0.091 0.000 0.873 45 G HN 1.171 nan 8.290 nan 0.000 0.562 46 A N 1.056 123.900 122.820 0.039 0.000 2.302 46 A HA 0.831 5.151 4.320 0.000 0.000 0.285 46 A C -0.810 176.787 177.584 0.023 0.000 1.105 46 A CA -0.190 51.861 52.037 0.024 0.000 0.816 46 A CB 0.157 19.168 19.000 0.019 0.000 1.067 46 A HN 0.941 nan 8.150 nan 0.000 0.489 47 P HA 0.207 nan 4.420 nan 0.000 0.272 47 P C -0.324 176.985 177.300 0.014 0.000 1.254 47 P CA 0.027 63.135 63.100 0.014 0.000 0.795 47 P CB 0.296 32.000 31.700 0.007 0.000 1.022 48 T N 0.843 115.405 114.554 0.013 0.000 2.779 48 T HA 0.511 4.861 4.350 0.000 0.000 0.280 48 T C 0.126 174.831 174.700 0.008 0.000 0.987 48 T CA -0.366 61.741 62.100 0.012 0.000 0.966 48 T CB -0.003 68.873 68.868 0.013 0.000 0.933 48 T HN 0.162 nan 8.240 nan 0.000 0.442 49 I N 2.992 123.566 120.570 0.006 0.000 2.336 49 I HA 0.538 4.708 4.170 0.000 0.000 0.292 49 I C 0.499 176.618 176.117 0.003 0.000 0.991 49 I CA -0.522 60.781 61.300 0.004 0.000 1.227 49 I CB 1.608 39.610 38.000 0.003 0.000 1.366 49 I HN 0.452 nan 8.210 nan 0.000 0.466 50 T N 4.322 118.877 114.554 0.003 0.000 2.868 50 T HA 0.362 4.712 4.350 0.000 0.000 0.306 50 T C -0.064 174.636 174.700 0.000 0.000 1.224 50 T CA -0.581 61.520 62.100 0.002 0.000 1.012 50 T CB 1.841 70.710 68.868 0.002 0.000 1.221 50 T HN 0.691 nan 8.240 nan 0.000 0.499 51 K N 1.206 121.605 120.400 -0.001 0.000 2.438 51 K HA 0.191 4.511 4.320 0.000 0.000 0.205 51 K C -0.596 176.002 176.600 -0.003 0.000 1.033 51 K CA -0.191 56.094 56.287 -0.002 0.000 1.089 51 K CB 0.512 33.010 32.500 -0.004 0.000 0.857 51 K HN 0.416 nan 8.250 nan 0.000 0.522 52 D N 0.238 120.636 120.400 -0.003 0.000 2.485 52 D HA 0.110 4.750 4.640 0.000 0.000 0.221 52 D C 1.206 177.503 176.300 -0.005 0.000 1.112 52 D CA -0.304 53.694 54.000 -0.005 0.000 0.911 52 D CB 0.981 41.779 40.800 -0.003 0.000 1.019 52 D HN 0.210 nan 8.370 nan 0.000 0.516 53 G N 2.335 111.131 108.800 -0.007 0.000 2.681 53 G HA2 -0.307 3.653 3.960 0.000 0.000 0.224 53 G HA3 -0.307 3.653 3.960 0.000 0.000 0.224 53 G C 1.415 176.308 174.900 -0.010 0.000 1.100 53 G CA 1.045 46.140 45.100 -0.008 0.000 0.743 53 G HN 0.483 nan 8.290 nan 0.000 0.612 54 V N 0.103 120.010 119.914 -0.012 0.000 2.649 54 V HA -0.076 4.044 4.120 0.000 0.000 0.248 54 V C 2.980 179.068 176.094 -0.010 0.000 1.054 54 V CA 1.952 64.243 62.300 -0.015 0.000 1.073 54 V CB 0.097 31.909 31.823 -0.018 0.000 0.699 54 V HN 0.385 nan 8.190 nan 0.000 0.463 55 S N -0.134 115.562 115.700 -0.006 0.000 2.368 55 S HA -0.146 4.324 4.470 0.000 0.000 0.224 55 S C 2.022 176.621 174.600 -0.002 0.000 1.029 55 S CA 1.419 59.617 58.200 -0.002 0.000 0.988 55 S CB -0.053 63.147 63.200 -0.000 0.000 0.838 55 S HN 0.365 nan 8.310 nan 0.000 0.462 56 V N 2.100 122.012 119.914 -0.002 0.000 2.261 56 V HA -0.213 3.907 4.120 0.000 0.000 0.246 56 V C 2.666 178.759 176.094 -0.003 0.000 1.047 56 V CA 1.768 64.067 62.300 -0.001 0.000 1.015 56 V CB -1.235 30.588 31.823 -0.001 0.000 0.642 56 V HN 0.532 nan 8.190 nan 0.000 0.446 57 A N 0.316 123.133 122.820 -0.006 0.000 1.892 57 A HA -0.326 3.994 4.320 0.000 0.000 0.218 57 A C 2.363 179.942 177.584 -0.007 0.000 1.188 57 A CA 2.415 54.447 52.037 -0.008 0.000 0.631 57 A CB -0.687 18.305 19.000 -0.012 0.000 0.822 57 A HN 0.545 nan 8.150 nan 0.000 0.447 58 R N -0.710 119.786 120.500 -0.007 0.000 2.170 58 R HA -0.200 4.141 4.340 0.000 0.000 0.242 58 R C 1.649 177.947 176.300 -0.003 0.000 1.145 58 R CA 1.906 58.002 56.100 -0.006 0.000 0.984 58 R CB -0.175 30.123 30.300 -0.004 0.000 0.869 58 R HN 0.424 nan 8.270 nan 0.000 0.455 59 E N -0.055 120.145 120.200 -0.001 0.000 2.318 59 E HA 0.081 4.431 4.350 0.000 0.000 0.193 59 E C -0.124 176.477 176.600 0.001 0.000 0.998 59 E CA 0.146 56.547 56.400 0.002 0.000 0.859 59 E CB 0.221 29.924 29.700 0.004 0.000 0.812 59 E HN 0.206 nan 8.360 nan 0.000 0.492 60 I N 2.131 122.700 120.570 -0.001 0.000 2.517 60 I HA 0.121 4.291 4.170 0.000 0.000 0.285 60 I C 0.268 176.385 176.117 -0.001 0.000 1.106 60 I CA 0.369 61.669 61.300 -0.000 0.000 1.402 60 I CB -0.037 37.963 38.000 0.000 0.000 1.399 60 I HN 0.069 nan 8.210 nan 0.000 0.535 61 E N 7.417 127.617 120.200 -0.000 0.000 2.343 61 E HA 0.508 4.858 4.350 0.000 0.000 0.286 61 E C -1.949 174.651 176.600 -0.000 0.000 0.915 61 E CA -0.609 55.789 56.400 -0.002 0.000 0.784 61 E CB 1.631 31.329 29.700 -0.004 0.000 1.251 61 E HN 0.460 nan 8.360 nan 0.000 0.407 62 L N 3.118 124.342 121.223 0.001 0.000 2.332 62 L HA 0.461 4.801 4.340 0.000 0.000 0.269 62 L C 1.461 178.333 176.870 0.004 0.000 1.016 62 L CA -0.696 54.147 54.840 0.006 0.000 0.809 62 L CB 1.331 43.398 42.059 0.015 0.000 1.280 62 L HN 0.731 nan 8.230 nan 0.000 0.447 63 E N 0.016 120.221 120.200 0.009 0.000 2.076 63 E HA -0.135 4.215 4.350 0.000 0.000 0.190 63 E C 0.305 176.913 176.600 0.014 0.000 0.979 63 E CA 0.345 56.750 56.400 0.008 0.000 0.807 63 E CB 0.323 30.029 29.700 0.010 0.000 0.761 63 E HN 0.614 nan 8.360 nan 0.000 0.454 64 D N 1.649 122.069 120.400 0.033 0.000 2.382 64 D HA -0.019 4.621 4.640 0.000 0.000 0.259 64 D C -0.434 175.896 176.300 0.051 0.000 1.224 64 D CA 0.165 54.204 54.000 0.065 0.000 0.894 64 D CB 0.608 41.461 40.800 0.088 0.000 1.127 64 D HN 0.067 nan 8.370 nan 0.000 0.487 65 K N 2.871 123.268 120.400 -0.005 0.000 2.156 65 K HA 0.137 4.457 4.320 0.000 0.000 0.242 65 K C 0.604 177.165 176.600 -0.064 0.000 1.033 65 K CA -0.467 55.739 56.287 -0.134 0.000 0.878 65 K CB 0.727 33.047 32.500 -0.301 0.000 1.057 65 K HN 0.394 nan 8.250 nan 0.000 0.505 66 F N -1.268 118.672 119.950 -0.017 0.000 2.520 66 F HA -0.364 4.163 4.527 0.000 0.000 0.760 66 F C 1.957 177.749 175.800 -0.014 0.000 0.485 66 F CA 1.611 59.599 58.000 -0.020 0.000 0.771 66 F CB -1.449 37.539 39.000 -0.020 0.000 1.613 66 F HN 0.746 nan 8.300 nan 0.000 0.280 67 E N 0.229 120.559 120.200 0.217 0.000 2.149 67 E HA -0.369 3.981 4.350 0.000 0.000 0.215 67 E C 1.590 178.228 176.600 0.063 0.000 1.055 67 E CA 2.232 58.693 56.400 0.103 0.000 0.870 67 E CB -0.439 29.310 29.700 0.082 0.000 0.764 67 E HN 0.510 nan 8.360 nan 0.000 0.463 68 N N -0.157 118.569 118.700 0.044 0.000 2.120 68 N HA -0.147 4.593 4.740 0.000 0.000 0.188 68 N C 1.797 177.311 175.510 0.006 0.000 1.024 68 N CA 1.449 54.507 53.050 0.012 0.000 0.852 68 N CB -0.020 38.460 38.487 -0.012 0.000 1.003 68 N HN 0.114 nan 8.380 nan 0.000 0.424 69 M N -0.603 119.000 119.600 0.005 0.000 2.213 69 M HA -0.043 4.437 4.480 0.000 0.000 0.263 69 M C 2.181 178.493 176.300 0.020 0.000 1.062 69 M CA 1.481 56.781 55.300 -0.001 0.000 1.105 69 M CB -0.606 31.991 32.600 -0.006 0.000 1.385 69 M HN 0.354 nan 8.290 nan 0.000 0.417 70 G N 0.315 109.139 108.800 0.040 0.000 2.459 70 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 70 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 70 G C 1.632 176.545 174.900 0.022 0.000 1.183 70 G CA 1.144 46.266 45.100 0.037 0.000 0.776 70 G HN 0.536 nan 8.290 nan 0.000 0.552 71 A N -0.245 122.586 122.820 0.019 0.000 1.877 71 A HA -0.052 4.268 4.320 0.000 0.000 0.216 71 A C 2.396 179.983 177.584 0.004 0.000 1.186 71 A CA 1.983 54.026 52.037 0.011 0.000 0.620 71 A CB -0.409 18.596 19.000 0.009 0.000 0.822 71 A HN 0.304 nan 8.150 nan 0.000 0.443 72 Q N -0.787 119.013 119.800 0.001 0.000 2.226 72 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 72 Q C 2.009 178.006 176.000 -0.005 0.000 0.975 72 Q CA 1.389 57.188 55.803 -0.006 0.000 0.866 72 Q CB -0.470 28.261 28.738 -0.012 0.000 0.915 72 Q HN 0.781 nan 8.270 nan 0.000 0.440 73 M N -0.800 118.802 119.600 0.002 0.000 2.200 73 M HA -0.117 4.363 4.480 0.000 0.000 0.265 73 M C 2.077 178.381 176.300 0.008 0.000 1.066 73 M CA 0.858 56.162 55.300 0.007 0.000 1.127 73 M CB 0.062 32.671 32.600 0.015 0.000 1.379 73 M HN -0.050 nan 8.290 nan 0.000 0.420 74 V N 0.017 119.936 119.914 0.008 0.000 2.346 74 V HA -0.205 3.915 4.120 0.000 0.000 0.244 74 V C 2.087 178.176 176.094 -0.008 0.000 1.037 74 V CA 1.553 63.858 62.300 0.008 0.000 1.029 74 V CB -0.591 31.239 31.823 0.011 0.000 0.663 74 V HN 0.392 nan 8.190 nan 0.000 0.454 75 K N -0.029 120.364 120.400 -0.012 0.000 2.089 75 K HA -0.286 4.034 4.320 0.000 0.000 0.210 75 K C 2.232 178.809 176.600 -0.039 0.000 1.048 75 K CA 2.051 58.324 56.287 -0.024 0.000 0.926 75 K CB -0.197 32.292 32.500 -0.020 0.000 0.714 75 K HN 0.513 nan 8.250 nan 0.000 0.448 76 E N 0.290 120.471 120.200 -0.031 0.000 2.051 76 E HA -0.181 4.169 4.350 0.000 0.000 0.192 76 E C 1.940 178.493 176.600 -0.079 0.000 0.991 76 E CA 1.138 57.512 56.400 -0.043 0.000 0.799 76 E CB 0.141 29.828 29.700 -0.023 0.000 0.748 76 E HN 0.092 nan 8.360 nan 0.000 0.449 77 V N 0.122 119.997 119.914 -0.065 0.000 2.649 77 V HA -0.021 4.099 4.120 0.000 0.000 0.248 77 V C 2.014 177.963 176.094 -0.242 0.000 1.054 77 V CA 1.425 63.663 62.300 -0.104 0.000 1.073 77 V CB 0.187 32.035 31.823 0.041 0.000 0.699 77 V HN 0.380 nan 8.190 nan 0.000 0.463 78 A N -0.814 121.925 122.820 -0.134 0.000 2.016 78 A HA -0.131 4.189 4.320 0.000 0.000 0.217 78 A C 2.504 179.985 177.584 -0.172 0.000 1.162 78 A CA 1.761 53.720 52.037 -0.130 0.000 0.662 78 A CB -0.599 18.369 19.000 -0.055 0.000 0.812 78 A HN 0.591 nan 8.150 nan 0.000 0.450 79 S N 0.278 115.885 115.700 -0.155 0.000 2.383 79 S HA -0.179 4.291 4.470 0.000 0.000 0.227 79 S C 1.936 176.411 174.600 -0.208 0.000 1.026 79 S CA 1.520 59.633 58.200 -0.145 0.000 0.981 79 S CB -0.379 62.764 63.200 -0.096 0.000 0.818 79 S HN 0.604 nan 8.310 nan 0.000 0.472 80 K N 1.458 121.675 120.400 -0.305 0.000 2.074 80 K HA -0.090 4.230 4.320 0.000 0.000 0.209 80 K C 2.495 178.773 176.600 -0.536 0.000 1.048 80 K CA 1.281 57.321 56.287 -0.412 0.000 0.926 80 K CB -0.686 31.480 32.500 -0.557 0.000 0.713 80 K HN 0.485 nan 8.250 nan 0.000 0.444 81 A N 2.699 125.096 122.820 -0.705 0.000 1.859 81 A HA -0.293 4.027 4.320 0.000 0.000 0.217 81 A C 2.152 179.653 177.584 -0.139 0.000 1.198 81 A CA 2.079 53.913 52.037 -0.340 0.000 0.629 81 A CB -0.918 18.003 19.000 -0.132 0.000 0.830 81 A HN 0.401 nan 8.150 nan 0.000 0.446 82 N N -0.179 118.433 118.700 -0.147 0.000 2.149 82 N HA -0.199 4.541 4.740 0.000 0.000 0.188 82 N C 1.203 176.638 175.510 -0.125 0.000 1.019 82 N CA 1.773 54.749 53.050 -0.124 0.000 0.857 82 N CB -0.434 37.983 38.487 -0.116 0.000 0.997 82 N HN 0.406 nan 8.380 nan 0.000 0.426 83 D N 0.386 120.711 120.400 -0.125 0.000 2.133 83 D HA -0.123 4.517 4.640 0.000 0.000 0.195 83 D C 1.360 177.632 176.300 -0.045 0.000 0.997 83 D CA 1.434 55.384 54.000 -0.084 0.000 0.840 83 D CB -0.195 40.554 40.800 -0.085 0.000 0.947 83 D HN 0.449 nan 8.370 nan 0.000 0.452 84 A N -0.825 121.980 122.820 -0.025 0.000 2.238 84 A HA 0.478 4.798 4.320 0.000 0.000 0.210 84 A C 1.726 179.324 177.584 0.024 0.000 1.179 84 A CA 1.047 53.102 52.037 0.030 0.000 0.827 84 A CB 0.446 19.506 19.000 0.100 0.000 0.856 84 A HN 0.204 nan 8.150 nan 0.000 0.488 85 A N -2.743 120.067 122.820 -0.017 0.000 2.140 85 A HA 0.482 4.802 4.320 0.000 0.000 0.199 85 A C 1.594 179.121 177.584 -0.095 0.000 1.416 85 A CA 1.038 53.063 52.037 -0.021 0.000 1.018 85 A CB -0.069 18.933 19.000 0.003 0.000 1.117 85 A HN 1.736 nan 8.150 nan 0.000 0.480 86 G N -0.930 107.744 108.800 -0.210 0.000 2.159 86 G HA2 -0.062 3.898 3.960 0.000 0.000 0.227 86 G HA3 -0.062 3.898 3.960 0.000 0.000 0.227 86 G C -0.291 174.471 174.900 -0.229 0.000 0.986 86 G CA 0.499 45.348 45.100 -0.417 0.000 0.651 86 G HN 0.817 nan 8.290 nan 0.000 0.523 87 D N -2.974 117.346 120.400 -0.133 0.000 2.764 87 D HA 0.578 5.218 4.640 0.000 0.000 0.293 87 D C 0.930 177.196 176.300 -0.056 0.000 1.287 87 D CA 1.378 55.329 54.000 -0.083 0.000 0.768 87 D CB 0.502 41.268 40.800 -0.056 0.000 1.288 87 D HN 1.315 nan 8.370 nan 0.000 0.426 88 G N -0.613 108.163 108.800 -0.039 0.000 2.316 88 G HA2 -0.292 3.668 3.960 0.000 0.000 0.203 88 G HA3 -0.292 3.668 3.960 0.000 0.000 0.203 88 G C 1.170 176.056 174.900 -0.023 0.000 0.999 88 G CA 1.006 46.094 45.100 -0.019 0.000 0.649 88 G HN 0.660 nan 8.290 nan 0.000 0.489 89 T N 1.210 115.738 114.554 -0.043 0.000 2.635 89 T HA -0.292 4.058 4.350 0.000 0.000 0.265 89 T C 2.317 177.000 174.700 -0.028 0.000 1.058 89 T CA 2.917 64.989 62.100 -0.047 0.000 1.162 89 T CB -1.069 67.768 68.868 -0.051 0.000 0.859 89 T HN 0.572 nan 8.240 nan 0.000 0.449 90 T N 1.319 115.861 114.554 -0.021 0.000 2.812 90 T HA -0.066 4.284 4.350 0.000 0.000 0.264 90 T C 2.350 177.048 174.700 -0.003 0.000 1.042 90 T CA 1.519 63.612 62.100 -0.011 0.000 1.140 90 T CB -0.796 68.067 68.868 -0.009 0.000 0.870 90 T HN 0.426 nan 8.240 nan 0.000 0.445 91 T N 2.128 116.682 114.554 -0.001 0.000 2.684 91 T HA -0.091 4.259 4.350 0.000 0.000 0.267 91 T C 2.404 177.113 174.700 0.014 0.000 1.036 91 T CA 1.315 63.420 62.100 0.008 0.000 1.148 91 T CB -0.627 68.247 68.868 0.009 0.000 0.863 91 T HN 0.444 nan 8.240 nan 0.000 0.436 92 A N 1.125 123.953 122.820 0.014 0.000 1.892 92 A HA -0.180 4.140 4.320 0.000 0.000 0.218 92 A C 2.558 180.156 177.584 0.022 0.000 1.188 92 A CA 2.383 54.437 52.037 0.028 0.000 0.631 92 A CB -1.340 17.674 19.000 0.023 0.000 0.822 92 A HN 0.505 nan 8.150 nan 0.000 0.447 93 T N -0.249 114.310 114.554 0.008 0.000 2.708 93 T HA -0.133 4.217 4.350 0.000 0.000 0.266 93 T C 1.871 176.579 174.700 0.012 0.000 1.037 93 T CA 1.586 63.691 62.100 0.008 0.000 1.146 93 T CB -0.566 68.302 68.868 0.000 0.000 0.865 93 T HN 0.168 nan 8.240 nan 0.000 0.435 94 V N 1.436 121.357 119.914 0.011 0.000 2.380 94 V HA -0.164 3.956 4.120 0.000 0.000 0.251 94 V C 2.397 178.500 176.094 0.016 0.000 1.063 94 V CA 1.616 63.923 62.300 0.013 0.000 1.055 94 V CB -0.651 31.180 31.823 0.012 0.000 0.657 94 V HN 0.437 nan 8.190 nan 0.000 0.455 95 L N -0.491 120.744 121.223 0.020 0.000 2.270 95 L HA 0.048 4.388 4.340 0.000 0.000 0.210 95 L C 2.594 179.479 176.870 0.024 0.000 1.104 95 L CA 1.028 55.882 54.840 0.023 0.000 0.804 95 L CB -0.609 41.467 42.059 0.027 0.000 0.937 95 L HN 0.308 nan 8.230 nan 0.000 0.450 96 A N -0.499 122.337 122.820 0.026 0.000 1.930 96 A HA -0.238 4.082 4.320 0.000 0.000 0.217 96 A C 2.254 179.851 177.584 0.022 0.000 1.175 96 A CA 1.433 53.486 52.037 0.028 0.000 0.627 96 A CB -0.448 18.571 19.000 0.031 0.000 0.815 96 A HN 0.436 nan 8.150 nan 0.000 0.443 97 Q N -0.392 119.419 119.800 0.018 0.000 2.061 97 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 97 Q C 2.237 178.246 176.000 0.015 0.000 0.984 97 Q CA 1.772 57.584 55.803 0.015 0.000 0.846 97 Q CB -0.346 28.399 28.738 0.013 0.000 0.902 97 Q HN 0.611 nan 8.270 nan 0.000 0.421 98 A N 0.557 123.387 122.820 0.015 0.000 1.908 98 A HA -0.190 4.130 4.320 0.000 0.000 0.218 98 A C 1.946 179.539 177.584 0.014 0.000 1.181 98 A CA 1.622 53.667 52.037 0.014 0.000 0.627 98 A CB -0.637 18.372 19.000 0.015 0.000 0.818 98 A HN 0.468 nan 8.150 nan 0.000 0.445 99 I N -0.469 120.110 120.570 0.016 0.000 2.233 99 I HA -0.180 3.990 4.170 0.000 0.000 0.243 99 I C 2.265 178.390 176.117 0.014 0.000 1.093 99 I CA 1.079 62.388 61.300 0.015 0.000 1.380 99 I CB -0.384 37.626 38.000 0.016 0.000 1.067 99 I HN 0.250 nan 8.210 nan 0.000 0.413 100 I N 0.518 121.098 120.570 0.016 0.000 2.208 100 I HA -0.304 3.866 4.170 0.000 0.000 0.245 100 I C 2.598 178.722 176.117 0.012 0.000 1.097 100 I CA 1.607 62.916 61.300 0.015 0.000 1.363 100 I CB -0.751 37.259 38.000 0.017 0.000 1.051 100 I HN 0.267 nan 8.210 nan 0.000 0.413 101 T N 0.100 114.661 114.554 0.012 0.000 2.652 101 T HA -0.176 4.174 4.350 0.000 0.000 0.267 101 T C 1.853 176.559 174.700 0.009 0.000 1.039 101 T CA 1.416 63.522 62.100 0.010 0.000 1.153 101 T CB -0.115 68.758 68.868 0.010 0.000 0.863 101 T HN 0.292 nan 8.240 nan 0.000 0.428 102 E N 0.119 120.324 120.200 0.009 0.000 2.250 102 E HA 0.106 4.457 4.350 0.000 0.000 0.192 102 E C 2.474 179.078 176.600 0.008 0.000 0.986 102 E CA 0.541 56.946 56.400 0.008 0.000 0.849 102 E CB -0.517 29.188 29.700 0.008 0.000 0.797 102 E HN 0.530 nan 8.360 nan 0.000 0.482 103 G N 1.110 109.916 108.800 0.009 0.000 2.402 103 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 103 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 103 G C 1.504 176.409 174.900 0.008 0.000 1.162 103 G CA 0.302 45.408 45.100 0.009 0.000 0.777 103 G HN 0.166 nan 8.290 nan 0.000 0.539 104 L N 0.223 121.452 121.223 0.009 0.000 2.240 104 L HA 0.237 4.577 4.340 0.000 0.000 0.211 104 L C 2.639 179.513 176.870 0.006 0.000 1.106 104 L CA 1.275 56.120 54.840 0.008 0.000 0.793 104 L CB -0.393 41.672 42.059 0.009 0.000 0.927 104 L HN 0.137 nan 8.230 nan 0.000 0.446 105 K N -1.050 119.353 120.400 0.006 0.000 2.057 105 K HA -0.070 4.250 4.320 0.000 0.000 0.206 105 K C 2.146 178.749 176.600 0.005 0.000 1.050 105 K CA 1.203 57.492 56.287 0.005 0.000 0.935 105 K CB -0.274 32.228 32.500 0.004 0.000 0.715 105 K HN 0.318 nan 8.250 nan 0.000 0.439 106 A N 1.170 123.993 122.820 0.005 0.000 1.873 106 A HA -0.197 4.123 4.320 0.000 0.000 0.218 106 A C 2.351 179.938 177.584 0.005 0.000 1.193 106 A CA 2.165 54.205 52.037 0.005 0.000 0.629 106 A CB -1.155 17.848 19.000 0.005 0.000 0.826 106 A HN 0.252 nan 8.150 nan 0.000 0.447 107 V N -1.589 118.329 119.914 0.006 0.000 2.407 107 V HA -0.077 4.043 4.120 0.000 0.000 0.248 107 V C 2.386 178.484 176.094 0.006 0.000 1.055 107 V CA 2.404 64.709 62.300 0.007 0.000 1.049 107 V CB -1.048 30.780 31.823 0.009 0.000 0.662 107 V HN 0.623 nan 8.190 nan 0.000 0.455 108 A N -0.268 122.555 122.820 0.005 0.000 2.167 108 A HA 0.490 4.811 4.320 0.000 0.000 0.214 108 A C 2.243 179.828 177.584 0.003 0.000 1.151 108 A CA 1.288 53.327 52.037 0.004 0.000 0.735 108 A CB -0.619 18.382 19.000 0.003 0.000 0.802 108 A HN 1.079 nan 8.150 nan 0.000 0.467 109 A N -1.814 121.008 122.820 0.003 0.000 2.238 109 A HA 0.451 4.771 4.320 0.000 0.000 0.210 109 A C 1.545 179.130 177.584 0.002 0.000 1.179 109 A CA 1.021 53.059 52.037 0.002 0.000 0.827 109 A CB -0.467 18.534 19.000 0.002 0.000 0.856 109 A HN 1.737 nan 8.150 nan 0.000 0.488 110 G N -1.027 107.775 108.800 0.003 0.000 2.141 110 G HA2 -0.189 3.771 3.960 0.000 0.000 0.195 110 G HA3 -0.189 3.771 3.960 0.000 0.000 0.195 110 G C 0.033 174.935 174.900 0.003 0.000 1.012 110 G CA 0.248 45.350 45.100 0.003 0.000 0.696 110 G HN 0.355 nan 8.290 nan 0.000 0.508 111 M N -0.054 119.548 119.600 0.004 0.000 2.513 111 M HA 0.396 4.876 4.480 0.000 0.000 0.291 111 M C 0.630 176.933 176.300 0.005 0.000 1.190 111 M CA -0.879 54.423 55.300 0.004 0.000 0.960 111 M CB 0.596 33.199 32.600 0.004 0.000 1.517 111 M HN 0.096 nan 8.290 nan 0.000 0.499 112 N N 1.267 119.970 118.700 0.005 0.000 2.420 112 N HA 0.203 4.943 4.740 0.000 0.000 0.249 112 N C -2.228 173.286 175.510 0.007 0.000 1.033 112 N CA -1.597 51.457 53.050 0.006 0.000 0.944 112 N CB 1.286 39.776 38.487 0.005 0.000 1.113 112 N HN 0.230 nan 8.380 nan 0.000 0.502 113 P HA -0.121 nan 4.420 nan 0.000 0.216 113 P C 1.381 178.687 177.300 0.009 0.000 1.150 113 P CA 1.192 64.298 63.100 0.010 0.000 0.843 113 P CB 0.294 32.002 31.700 0.013 0.000 0.787 114 M N -0.787 118.818 119.600 0.008 0.000 2.175 114 M HA -0.105 4.376 4.480 0.000 0.000 0.264 114 M C 1.449 177.752 176.300 0.005 0.000 1.063 114 M CA 1.678 56.983 55.300 0.007 0.000 1.119 114 M CB -0.938 31.666 32.600 0.007 0.000 1.377 114 M HN -0.206 nan 8.290 nan 0.000 0.415 115 D N -0.430 119.973 120.400 0.005 0.000 2.178 115 D HA -0.081 4.559 4.640 0.000 0.000 0.202 115 D C 2.035 178.337 176.300 0.004 0.000 0.974 115 D CA 1.162 55.164 54.000 0.004 0.000 0.841 115 D CB -0.123 40.679 40.800 0.004 0.000 0.953 115 D HN 0.356 nan 8.370 nan 0.000 0.478 116 L N 0.663 121.889 121.223 0.005 0.000 2.056 116 L HA -0.123 4.217 4.340 0.000 0.000 0.207 116 L C 2.552 179.424 176.870 0.005 0.000 1.078 116 L CA 0.938 55.782 54.840 0.005 0.000 0.749 116 L CB -0.327 41.736 42.059 0.006 0.000 0.901 116 L HN -0.058 nan 8.230 nan 0.000 0.433 117 K N 0.507 120.910 120.400 0.005 0.000 2.032 117 K HA -0.243 4.077 4.320 0.000 0.000 0.209 117 K C 2.309 178.910 176.600 0.002 0.000 1.048 117 K CA 1.443 57.733 56.287 0.004 0.000 0.927 117 K CB -0.008 32.495 32.500 0.005 0.000 0.712 117 K HN 0.043 nan 8.250 nan 0.000 0.441 118 R N -0.183 120.318 120.500 0.002 0.000 2.115 118 R HA -0.171 4.169 4.340 0.000 0.000 0.239 118 R C 2.311 178.611 176.300 0.000 0.000 1.133 118 R CA 2.104 58.204 56.100 0.000 0.000 0.935 118 R CB -0.889 29.411 30.300 0.001 0.000 0.853 118 R HN 0.451 nan 8.270 nan 0.000 0.433 119 G N 0.816 109.617 108.800 0.001 0.000 2.586 119 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 119 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 119 G C 1.447 176.348 174.900 0.002 0.000 1.216 119 G CA 1.483 46.584 45.100 0.002 0.000 0.786 119 G HN 0.337 nan 8.290 nan 0.000 0.583 120 I N 1.084 121.655 120.570 0.002 0.000 2.113 120 I HA -0.258 3.912 4.170 0.000 0.000 0.242 120 I C 2.346 178.462 176.117 -0.001 0.000 1.057 120 I CA 1.785 63.086 61.300 0.002 0.000 1.314 120 I CB -0.286 37.716 38.000 0.004 0.000 1.022 120 I HN 0.097 nan 8.210 nan 0.000 0.408 121 D N 0.349 120.747 120.400 -0.003 0.000 2.219 121 D HA -0.160 4.480 4.640 0.000 0.000 0.205 121 D C 2.098 178.393 176.300 -0.007 0.000 0.970 121 D CA 0.988 54.983 54.000 -0.008 0.000 0.851 121 D CB -0.142 40.652 40.800 -0.009 0.000 0.943 121 D HN 0.340 nan 8.370 nan 0.000 0.488 122 K N 0.549 120.946 120.400 -0.004 0.000 2.025 122 K HA -0.046 4.274 4.320 0.000 0.000 0.207 122 K C 2.046 178.644 176.600 -0.003 0.000 1.049 122 K CA 0.991 57.276 56.287 -0.003 0.000 0.933 122 K CB 0.037 32.536 32.500 -0.001 0.000 0.714 122 K HN -0.020 nan 8.250 nan 0.000 0.438 123 A N 0.751 123.570 122.820 -0.001 0.000 1.883 123 A HA -0.145 4.175 4.320 0.000 0.000 0.217 123 A C 2.238 179.822 177.584 0.000 0.000 1.186 123 A CA 1.780 53.818 52.037 0.001 0.000 0.624 123 A CB -0.758 18.244 19.000 0.003 0.000 0.822 123 A HN 0.160 nan 8.150 nan 0.000 0.444 124 V N -0.440 119.473 119.914 -0.003 0.000 2.237 124 V HA -0.264 3.856 4.120 0.000 0.000 0.245 124 V C 2.709 178.798 176.094 -0.008 0.000 1.046 124 V CA 2.552 64.848 62.300 -0.006 0.000 1.007 124 V CB -1.505 30.311 31.823 -0.012 0.000 0.638 124 V HN 0.599 nan 8.190 nan 0.000 0.445 125 T N 0.397 114.944 114.554 -0.011 0.000 2.680 125 T HA -0.305 4.045 4.350 0.000 0.000 0.268 125 T C 1.972 176.669 174.700 -0.006 0.000 1.033 125 T CA 2.081 64.175 62.100 -0.011 0.000 1.152 125 T CB -0.492 68.370 68.868 -0.010 0.000 0.859 125 T HN 0.613 nan 8.240 nan 0.000 0.452 126 A N 1.039 123.857 122.820 -0.003 0.000 1.873 126 A HA 0.268 4.588 4.320 0.000 0.000 0.215 126 A C 2.638 180.223 177.584 0.003 0.000 1.186 126 A CA 1.747 53.784 52.037 0.000 0.000 0.616 126 A CB -1.073 17.928 19.000 0.002 0.000 0.823 126 A HN 0.519 nan 8.150 nan 0.000 0.442 127 A N -0.512 122.310 122.820 0.003 0.000 1.930 127 A HA 0.074 4.394 4.320 0.000 0.000 0.217 127 A C 2.198 179.785 177.584 0.005 0.000 1.175 127 A CA 1.558 53.599 52.037 0.006 0.000 0.627 127 A CB -0.949 18.056 19.000 0.008 0.000 0.815 127 A HN 0.359 nan 8.150 nan 0.000 0.443 128 V N 0.094 120.008 119.914 0.001 0.000 2.250 128 V HA -0.334 3.786 4.120 0.000 0.000 0.250 128 V C 2.562 178.658 176.094 0.002 0.000 1.060 128 V CA 2.595 64.895 62.300 -0.000 0.000 1.030 128 V CB -0.904 30.915 31.823 -0.008 0.000 0.643 128 V HN 0.608 nan 8.190 nan 0.000 0.445 129 E N -0.019 120.182 120.200 0.001 0.000 2.065 129 E HA -0.233 4.117 4.350 0.000 0.000 0.201 129 E C 2.298 178.902 176.600 0.007 0.000 1.016 129 E CA 1.644 58.046 56.400 0.003 0.000 0.818 129 E CB -0.326 29.375 29.700 0.003 0.000 0.749 129 E HN 0.554 nan 8.360 nan 0.000 0.453 130 E N -0.258 119.947 120.200 0.008 0.000 2.070 130 E HA -0.202 4.148 4.350 0.000 0.000 0.197 130 E C 2.125 178.733 176.600 0.014 0.000 1.004 130 E CA 0.763 57.170 56.400 0.011 0.000 0.805 130 E CB -0.352 29.355 29.700 0.012 0.000 0.744 130 E HN 0.189 nan 8.360 nan 0.000 0.451 131 L N 1.605 122.836 121.223 0.013 0.000 2.081 131 L HA -0.214 4.126 4.340 0.000 0.000 0.212 131 L C 2.187 179.065 176.870 0.014 0.000 1.080 131 L CA 1.682 56.531 54.840 0.015 0.000 0.754 131 L CB -0.454 41.613 42.059 0.013 0.000 0.893 131 L HN 0.054 nan 8.230 nan 0.000 0.433 132 K N -1.249 119.158 120.400 0.011 0.000 2.148 132 K HA -0.067 4.253 4.320 0.000 0.000 0.204 132 K C 2.003 178.611 176.600 0.012 0.000 1.050 132 K CA 1.249 57.543 56.287 0.011 0.000 0.942 132 K CB -0.211 32.294 32.500 0.008 0.000 0.724 132 K HN 0.354 nan 8.250 nan 0.000 0.446 133 A N 1.064 123.891 122.820 0.012 0.000 1.975 133 A HA -0.052 4.268 4.320 0.000 0.000 0.215 133 A C 2.023 179.617 177.584 0.016 0.000 1.170 133 A CA 0.623 52.667 52.037 0.013 0.000 0.656 133 A CB -0.198 18.809 19.000 0.012 0.000 0.821 133 A HN 0.177 nan 8.150 nan 0.000 0.449 134 L N -0.225 121.009 121.223 0.019 0.000 2.131 134 L HA 0.160 4.500 4.340 0.000 0.000 0.206 134 L C 1.290 178.174 176.870 0.023 0.000 1.087 134 L CA 0.950 55.804 54.840 0.023 0.000 0.767 134 L CB -0.579 41.496 42.059 0.026 0.000 0.917 134 L HN 0.199 nan 8.230 nan 0.000 0.441 135 S N -0.251 115.461 115.700 0.020 0.000 3.116 135 S HA -0.027 4.443 4.470 0.000 0.000 0.367 135 S C -0.113 174.498 174.600 0.018 0.000 1.202 135 S CA -0.161 58.050 58.200 0.018 0.000 1.018 135 S CB -0.291 62.919 63.200 0.016 0.000 0.726 135 S HN 0.119 nan 8.310 nan 0.000 0.506 136 V N 9.470 129.395 119.914 0.018 0.000 2.407 136 V HA 0.338 4.458 4.120 0.000 0.000 0.278 136 V C -1.912 174.191 176.094 0.015 0.000 1.037 136 V CA -1.810 60.500 62.300 0.017 0.000 0.900 136 V CB 1.297 33.131 31.823 0.018 0.000 0.983 136 V HN 0.692 nan 8.190 nan 0.000 0.459 137 P HA 0.159 nan 4.420 nan 0.000 0.272 137 P C -0.725 176.582 177.300 0.012 0.000 1.223 137 P CA -0.235 62.872 63.100 0.012 0.000 0.784 137 P CB 0.434 32.140 31.700 0.011 0.000 0.923 138 C N 2.120 121.427 119.300 0.011 0.000 2.455 138 C HA 0.607 5.067 4.460 0.000 0.000 0.321 138 C C 1.196 176.192 174.990 0.010 0.000 1.102 138 C CA 0.335 59.359 59.018 0.011 0.000 1.413 138 C CB -0.673 27.074 27.740 0.011 0.000 1.952 138 C HN 0.641 nan 8.230 nan 0.000 0.428 139 S N 3.083 118.788 115.700 0.008 0.000 2.931 139 S HA 0.190 4.660 4.470 0.000 0.000 0.251 139 S C 0.336 174.939 174.600 0.006 0.000 1.078 139 S CA 0.583 58.788 58.200 0.007 0.000 0.835 139 S CB -0.179 63.026 63.200 0.007 0.000 0.798 139 S HN 0.930 nan 8.310 nan 0.000 0.495 140 D N 1.369 121.772 120.400 0.005 0.000 2.371 140 D HA 0.323 4.963 4.640 0.000 0.000 0.242 140 D C 1.059 177.361 176.300 0.003 0.000 1.218 140 D CA -0.040 53.963 54.000 0.004 0.000 0.945 140 D CB 0.272 41.074 40.800 0.004 0.000 1.137 140 D HN 0.077 nan 8.370 nan 0.000 0.464 141 S N -0.500 115.202 115.700 0.002 0.000 2.387 141 S HA -0.233 4.237 4.470 0.000 0.000 0.230 141 S C 1.578 176.179 174.600 0.002 0.000 1.035 141 S CA 1.630 59.831 58.200 0.001 0.000 1.014 141 S CB -0.347 62.853 63.200 0.000 0.000 0.836 141 S HN 0.634 nan 8.310 nan 0.000 0.466 142 K N 0.992 121.394 120.400 0.002 0.000 2.032 142 K HA -0.114 4.206 4.320 0.000 0.000 0.209 142 K C 2.160 178.762 176.600 0.004 0.000 1.048 142 K CA 1.403 57.692 56.287 0.003 0.000 0.927 142 K CB -0.403 32.099 32.500 0.003 0.000 0.712 142 K HN 0.304 nan 8.250 nan 0.000 0.441 143 A N 1.218 124.041 122.820 0.005 0.000 1.898 143 A HA -0.126 4.194 4.320 0.000 0.000 0.216 143 A C 2.027 179.615 177.584 0.006 0.000 1.181 143 A CA 1.304 53.345 52.037 0.006 0.000 0.620 143 A CB -0.519 18.485 19.000 0.007 0.000 0.819 143 A HN 0.301 nan 8.150 nan 0.000 0.442 144 I N 0.243 120.816 120.570 0.005 0.000 2.118 144 I HA -0.288 3.882 4.170 0.000 0.000 0.241 144 I C 2.930 179.050 176.117 0.004 0.000 1.070 144 I CA 1.644 62.947 61.300 0.005 0.000 1.327 144 I CB -1.641 36.361 38.000 0.003 0.000 1.034 144 I HN 0.367 nan 8.210 nan 0.000 0.405 145 A N -0.262 122.559 122.820 0.003 0.000 1.930 145 A HA -0.255 4.065 4.320 0.000 0.000 0.217 145 A C 2.255 179.841 177.584 0.002 0.000 1.175 145 A CA 1.701 53.739 52.037 0.001 0.000 0.627 145 A CB -0.647 18.354 19.000 0.000 0.000 0.815 145 A HN 0.472 nan 8.150 nan 0.000 0.443 146 Q N 0.220 120.022 119.800 0.003 0.000 1.978 146 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 146 Q C 2.066 178.069 176.000 0.004 0.000 1.013 146 Q CA 3.392 59.197 55.803 0.003 0.000 0.869 146 Q CB -0.800 27.941 28.738 0.005 0.000 0.953 146 Q HN 0.716 nan 8.270 nan 0.000 0.415 147 V N -0.429 119.489 119.914 0.006 0.000 2.427 147 V HA -0.057 4.063 4.120 0.000 0.000 0.248 147 V C 1.913 178.012 176.094 0.008 0.000 1.051 147 V CA 2.510 64.814 62.300 0.008 0.000 1.048 147 V CB -1.372 30.458 31.823 0.011 0.000 0.666 147 V HN 0.509 nan 8.190 nan 0.000 0.456 148 G N 0.833 109.637 108.800 0.007 0.000 2.545 148 G HA2 -0.380 3.580 3.960 0.000 0.000 0.217 148 G HA3 -0.380 3.580 3.960 0.000 0.000 0.217 148 G C 1.812 176.714 174.900 0.004 0.000 1.218 148 G CA 2.613 47.717 45.100 0.007 0.000 0.787 148 G HN 0.767 nan 8.290 nan 0.000 0.571 149 T N 0.193 114.748 114.554 0.002 0.000 2.684 149 T HA -0.110 4.240 4.350 0.000 0.000 0.267 149 T C 2.421 177.121 174.700 -0.001 0.000 1.036 149 T CA 1.496 63.596 62.100 -0.000 0.000 1.148 149 T CB -0.378 68.489 68.868 -0.001 0.000 0.863 149 T HN 0.241 nan 8.240 nan 0.000 0.436 150 I N 1.690 122.259 120.570 -0.001 0.000 2.226 150 I HA -0.130 4.040 4.170 0.000 0.000 0.245 150 I C 3.013 179.129 176.117 -0.002 0.000 1.100 150 I CA 1.447 62.745 61.300 -0.003 0.000 1.374 150 I CB -0.542 37.456 38.000 -0.004 0.000 1.057 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 S N 0.297 115.998 115.700 0.003 0.000 2.474 151 S HA 0.035 4.505 4.470 0.000 0.000 0.235 151 S C 1.637 176.242 174.600 0.007 0.000 0.997 151 S CA 0.965 59.169 58.200 0.007 0.000 0.949 151 S CB -0.144 63.065 63.200 0.015 0.000 0.766 151 S HN 0.439 nan 8.310 nan 0.000 0.517 152 A N 1.371 124.193 122.820 0.004 0.000 2.610 152 A HA 0.409 4.729 4.320 0.000 0.000 0.286 152 A C 0.439 178.023 177.584 -0.001 0.000 1.306 152 A CA -0.288 51.751 52.037 0.003 0.000 0.942 152 A CB -0.695 18.306 19.000 0.003 0.000 1.112 152 A HN 0.676 nan 8.150 nan 0.000 0.527 153 N N 0.455 119.153 118.700 -0.004 0.000 2.621 153 N HA -0.203 4.537 4.740 0.000 0.000 0.269 153 N C 0.203 175.708 175.510 -0.008 0.000 1.154 153 N CA 0.508 53.553 53.050 -0.007 0.000 0.696 153 N CB -0.949 37.533 38.487 -0.007 0.000 0.878 153 N HN 0.441 nan 8.380 nan 0.000 0.550 154 S N -0.676 115.019 115.700 -0.008 0.000 3.119 154 S HA -0.242 4.228 4.470 0.000 0.000 0.298 154 S C -0.082 174.514 174.600 -0.006 0.000 1.294 154 S CA 1.443 59.638 58.200 -0.008 0.000 1.091 154 S CB -0.654 62.540 63.200 -0.010 0.000 1.271 154 S HN 0.793 nan 8.310 nan 0.000 0.693 155 D N 1.269 121.666 120.400 -0.005 0.000 2.393 155 D HA 0.260 4.901 4.640 0.000 0.000 0.232 155 D C 0.971 177.269 176.300 -0.003 0.000 1.192 155 D CA -0.151 53.846 54.000 -0.004 0.000 0.882 155 D CB 0.491 41.289 40.800 -0.004 0.000 1.038 155 D HN 0.417 nan 8.370 nan 0.000 0.499 156 E N 1.078 121.275 120.200 -0.003 0.000 2.204 156 E HA -0.158 4.192 4.350 0.000 0.000 0.195 156 E C 1.749 178.348 176.600 -0.003 0.000 0.990 156 E CA 1.184 57.582 56.400 -0.003 0.000 0.821 156 E CB 0.297 29.996 29.700 -0.003 0.000 0.750 156 E HN 0.632 nan 8.360 nan 0.000 0.477 157 T N -1.736 112.816 114.554 -0.004 0.000 2.904 157 T HA -0.085 4.265 4.350 0.000 0.000 0.267 157 T C 2.012 176.709 174.700 -0.005 0.000 1.059 157 T CA 1.028 63.126 62.100 -0.004 0.000 1.137 157 T CB -0.334 68.531 68.868 -0.004 0.000 0.879 157 T HN -0.036 nan 8.240 nan 0.000 0.467 158 V N 2.062 121.974 119.914 -0.004 0.000 2.307 158 V HA 0.046 4.166 4.120 0.000 0.000 0.245 158 V C 3.170 179.262 176.094 -0.004 0.000 1.045 158 V CA 1.692 63.989 62.300 -0.004 0.000 1.024 158 V CB -1.721 30.101 31.823 -0.003 0.000 0.651 158 V HN 0.640 nan 8.190 nan 0.000 0.449 159 G N -0.015 108.784 108.800 -0.002 0.000 2.574 159 G HA2 -0.403 3.557 3.960 0.000 0.000 0.220 159 G HA3 -0.403 3.557 3.960 0.000 0.000 0.220 159 G C 1.628 176.527 174.900 -0.002 0.000 1.173 159 G CA 1.566 46.665 45.100 -0.001 0.000 0.772 159 G HN 0.506 nan 8.290 nan 0.000 0.585 160 K N -0.461 119.937 120.400 -0.003 0.000 2.001 160 K HA -0.077 4.243 4.320 0.000 0.000 0.214 160 K C 2.579 179.176 176.600 -0.005 0.000 1.050 160 K CA 1.366 57.651 56.287 -0.004 0.000 0.934 160 K CB -0.354 32.143 32.500 -0.004 0.000 0.718 160 K HN 0.218 nan 8.250 nan 0.000 0.443 161 L N 1.166 122.385 121.223 -0.006 0.000 2.043 161 L HA -0.208 4.133 4.340 0.000 0.000 0.212 161 L C 2.179 179.043 176.870 -0.010 0.000 1.075 161 L CA 1.565 56.400 54.840 -0.009 0.000 0.752 161 L CB -0.346 41.708 42.059 -0.010 0.000 0.891 161 L HN 0.293 nan 8.230 nan 0.000 0.432 162 I N -1.275 119.290 120.570 -0.009 0.000 2.142 162 I HA -0.323 3.847 4.170 0.000 0.000 0.240 162 I C 2.625 178.737 176.117 -0.008 0.000 1.078 162 I CA 1.214 62.508 61.300 -0.010 0.000 1.343 162 I CB -0.620 37.375 38.000 -0.008 0.000 1.046 162 I HN 0.237 nan 8.210 nan 0.000 0.405 163 A N 0.289 123.106 122.820 -0.005 0.000 1.927 163 A HA -0.297 4.024 4.320 0.000 0.000 0.220 163 A C 2.232 179.814 177.584 -0.005 0.000 1.185 163 A CA 2.168 54.203 52.037 -0.004 0.000 0.639 163 A CB -0.722 18.277 19.000 -0.002 0.000 0.820 163 A HN 0.496 nan 8.150 nan 0.000 0.451 164 E N -0.749 119.447 120.200 -0.006 0.000 2.072 164 E HA -0.039 4.311 4.350 0.000 0.000 0.191 164 E C 2.421 179.017 176.600 -0.008 0.000 0.985 164 E CA 0.770 57.166 56.400 -0.007 0.000 0.801 164 E CB -0.257 29.439 29.700 -0.007 0.000 0.750 164 E HN 0.625 nan 8.360 nan 0.000 0.452 165 A N 1.528 124.342 122.820 -0.010 0.000 1.851 165 A HA -0.235 4.085 4.320 0.000 0.000 0.216 165 A C 2.219 179.796 177.584 -0.011 0.000 1.195 165 A CA 1.753 53.783 52.037 -0.012 0.000 0.622 165 A CB -0.635 18.355 19.000 -0.017 0.000 0.831 165 A HN 0.162 nan 8.150 nan 0.000 0.444 166 M N -0.903 118.691 119.600 -0.010 0.000 2.143 166 M HA -0.243 4.237 4.480 0.000 0.000 0.258 166 M C 1.732 178.029 176.300 -0.006 0.000 1.071 166 M CA 2.232 57.527 55.300 -0.007 0.000 1.088 166 M CB -0.946 31.651 32.600 -0.005 0.000 1.360 166 M HN 0.537 nan 8.290 nan 0.000 0.404 167 D N 0.186 120.582 120.400 -0.005 0.000 2.312 167 D HA -0.082 4.558 4.640 0.000 0.000 0.211 167 D C 1.859 178.156 176.300 -0.005 0.000 0.964 167 D CA 0.956 54.953 54.000 -0.004 0.000 0.877 167 D CB 0.315 41.113 40.800 -0.004 0.000 0.924 167 D HN 0.318 nan 8.370 nan 0.000 0.515 168 K N -1.039 119.357 120.400 -0.007 0.000 2.262 168 K HA 0.138 4.458 4.320 0.000 0.000 0.200 168 K C 1.200 177.795 176.600 -0.007 0.000 1.058 168 K CA 0.221 56.504 56.287 -0.007 0.000 0.974 168 K CB 0.901 33.396 32.500 -0.008 0.000 0.910 168 K HN -0.031 nan 8.250 nan 0.000 0.484 169 V N 0.332 120.242 119.914 -0.008 0.000 3.477 169 V HA 0.287 4.407 4.120 0.000 0.000 0.297 169 V C -0.177 175.913 176.094 -0.007 0.000 1.433 169 V CA 0.678 62.973 62.300 -0.008 0.000 1.052 169 V CB 0.490 32.307 31.823 -0.010 0.000 0.895 169 V HN 0.531 nan 8.190 nan 0.000 0.438 170 G N 0.890 109.687 108.800 -0.006 0.000 2.612 170 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 170 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 170 G C -0.049 174.849 174.900 -0.004 0.000 1.274 170 G CA -0.074 45.024 45.100 -0.004 0.000 0.849 170 G HN 0.315 nan 8.290 nan 0.000 0.595 171 K N 0.023 120.423 120.400 -0.002 0.000 2.504 171 K HA 0.069 4.389 4.320 0.000 0.000 0.195 171 K C 1.865 178.465 176.600 0.000 0.000 1.036 171 K CA 1.520 57.807 56.287 -0.000 0.000 0.984 171 K CB 0.185 32.687 32.500 0.003 0.000 0.788 171 K HN 0.413 nan 8.250 nan 0.000 0.488 172 E N 0.932 121.132 120.200 -0.000 0.000 2.035 172 E HA 0.051 4.401 4.350 0.000 0.000 0.191 172 E C 0.686 177.283 176.600 -0.005 0.000 0.966 172 E CA 0.672 57.072 56.400 -0.000 0.000 0.823 172 E CB -0.578 29.123 29.700 0.001 0.000 0.791 172 E HN 0.285 nan 8.360 nan 0.000 0.459 173 G N 1.125 109.922 108.800 -0.006 0.000 2.869 173 G HA2 -0.180 3.780 3.960 0.000 0.000 0.261 173 G HA3 -0.180 3.780 3.960 0.000 0.000 0.261 173 G C -0.046 174.845 174.900 -0.015 0.000 0.468 173 G CA 0.141 45.235 45.100 -0.009 0.000 1.141 173 G HN 0.141 nan 8.290 nan 0.000 0.235 174 V N 4.383 124.286 119.914 -0.017 0.000 2.446 174 V HA 0.158 4.278 4.120 0.000 0.000 0.276 174 V C 0.897 176.971 176.094 -0.033 0.000 1.030 174 V CA 0.442 62.726 62.300 -0.027 0.000 1.033 174 V CB 0.219 32.026 31.823 -0.027 0.000 0.993 174 V HN 0.489 nan 8.190 nan 0.000 0.477 175 I N 5.706 126.251 120.570 -0.042 0.000 2.382 175 I HA 0.461 4.631 4.170 0.000 0.000 0.285 175 I C 0.434 176.516 176.117 -0.058 0.000 1.007 175 I CA -0.237 61.036 61.300 -0.045 0.000 1.142 175 I CB 1.637 39.612 38.000 -0.042 0.000 1.289 175 I HN 0.657 nan 8.210 nan 0.000 0.453 176 T N 2.556 117.079 114.554 -0.051 0.000 2.940 176 T HA 0.774 5.124 4.350 0.000 0.000 0.288 176 T C -0.367 174.305 174.700 -0.047 0.000 1.045 176 T CA -0.824 61.242 62.100 -0.056 0.000 1.018 176 T CB 2.280 71.116 68.868 -0.053 0.000 1.151 176 T HN 0.170 nan 8.240 nan 0.000 0.529 177 V N 0.961 120.847 119.914 -0.046 0.000 2.495 177 V HA 0.592 4.712 4.120 0.000 0.000 0.298 177 V C -0.219 175.857 176.094 -0.030 0.000 1.031 177 V CA -0.751 61.527 62.300 -0.036 0.000 0.871 177 V CB 1.353 33.154 31.823 -0.037 0.000 0.988 177 V HN 0.982 nan 8.190 nan 0.000 0.432 178 E N 1.372 121.557 120.200 -0.025 0.000 2.336 178 E HA 0.414 4.764 4.350 0.000 0.000 0.267 178 E C -1.398 175.192 176.600 -0.017 0.000 0.906 178 E CA -0.998 55.389 56.400 -0.021 0.000 0.781 178 E CB 1.836 31.523 29.700 -0.022 0.000 1.261 178 E HN 0.670 nan 8.360 nan 0.000 0.436 179 D N 0.631 121.022 120.400 -0.014 0.000 2.455 179 D HA 0.182 4.822 4.640 0.000 0.000 0.241 179 D C -0.088 176.205 176.300 -0.012 0.000 1.138 179 D CA 0.512 54.505 54.000 -0.012 0.000 0.877 179 D CB 0.842 41.637 40.800 -0.010 0.000 1.187 179 D HN 0.438 nan 8.370 nan 0.000 0.451 180 G N -0.144 108.650 108.800 -0.011 0.000 2.448 180 G HA2 0.382 4.342 3.960 0.000 0.000 0.285 180 G HA3 0.382 4.342 3.960 0.000 0.000 0.285 180 G C 0.874 175.769 174.900 -0.009 0.000 1.176 180 G CA -0.369 44.725 45.100 -0.010 0.000 0.852 180 G HN 0.481 nan 8.290 nan 0.000 0.530 181 T N -1.331 113.217 114.554 -0.010 0.000 3.001 181 T HA 0.389 4.739 4.350 0.000 0.000 0.251 181 T C 1.157 175.852 174.700 -0.008 0.000 1.040 181 T CA 0.677 62.772 62.100 -0.009 0.000 0.985 181 T CB 0.520 69.382 68.868 -0.010 0.000 1.011 181 T HN 0.731 nan 8.240 nan 0.000 0.509 182 G N 1.190 109.986 108.800 -0.008 0.000 3.135 182 G HA2 0.542 4.502 3.960 0.000 0.000 0.159 182 G HA3 0.542 4.502 3.960 0.000 0.000 0.159 182 G C 0.134 175.031 174.900 -0.006 0.000 1.244 182 G CA -0.301 44.795 45.100 -0.007 0.000 0.965 182 G HN 0.230 nan 8.290 nan 0.000 0.599 183 L N -0.918 120.302 121.223 -0.006 0.000 2.513 183 L HA 0.387 4.727 4.340 0.000 0.000 0.222 183 L C 0.613 177.480 176.870 -0.006 0.000 1.096 183 L CA 0.338 55.175 54.840 -0.005 0.000 0.857 183 L CB -0.177 41.879 42.059 -0.005 0.000 1.026 183 L HN 0.223 nan 8.230 nan 0.000 0.469 184 Q N 1.774 121.571 119.800 -0.006 0.000 2.261 184 Q HA 0.167 4.507 4.340 0.000 0.000 0.252 184 Q C -0.754 175.241 176.000 -0.007 0.000 0.915 184 Q CA -0.229 55.571 55.803 -0.006 0.000 0.915 184 Q CB 0.869 29.603 28.738 -0.006 0.000 1.204 184 Q HN 0.315 nan 8.270 nan 0.000 0.421 185 D N 2.241 122.637 120.400 -0.007 0.000 2.399 185 D HA 0.091 4.731 4.640 0.000 0.000 0.241 185 D C -0.231 176.063 176.300 -0.009 0.000 1.133 185 D CA 0.529 54.524 54.000 -0.009 0.000 0.890 185 D CB 0.885 41.680 40.800 -0.008 0.000 1.201 185 D HN 0.374 nan 8.370 nan 0.000 0.432 186 E N 0.296 120.490 120.200 -0.010 0.000 2.343 186 E HA 0.554 4.904 4.350 0.000 0.000 0.270 186 E C -0.800 175.793 176.600 -0.012 0.000 0.895 186 E CA -0.768 55.626 56.400 -0.011 0.000 0.767 186 E CB 2.641 32.335 29.700 -0.011 0.000 1.248 186 E HN 0.161 nan 8.360 nan 0.000 0.440 187 L N 2.551 123.767 121.223 -0.012 0.000 2.372 187 L HA 0.464 4.804 4.340 0.000 0.000 0.274 187 L C -1.635 175.227 176.870 -0.012 0.000 0.988 187 L CA -0.438 54.395 54.840 -0.013 0.000 0.833 187 L CB 0.984 43.036 42.059 -0.012 0.000 1.236 187 L HN 0.623 nan 8.230 nan 0.000 0.410 188 D N 4.593 124.985 120.400 -0.014 0.000 2.646 188 D HA 0.354 4.994 4.640 0.000 0.000 0.245 188 D C -0.403 175.888 176.300 -0.014 0.000 1.099 188 D CA -0.251 53.741 54.000 -0.013 0.000 0.849 188 D CB 3.236 44.028 40.800 -0.014 0.000 1.448 188 D HN 0.319 nan 8.370 nan 0.000 0.489 189 V N -0.191 119.715 119.914 -0.013 0.000 2.644 189 V HA 0.774 4.894 4.120 0.000 0.000 0.295 189 V C -0.000 176.086 176.094 -0.012 0.000 1.053 189 V CA -0.341 61.951 62.300 -0.013 0.000 0.987 189 V CB 1.592 33.408 31.823 -0.011 0.000 1.006 189 V HN 0.347 nan 8.190 nan 0.000 0.472 190 V N 1.614 121.520 119.914 -0.013 0.000 3.204 190 V HA 0.454 4.574 4.120 0.000 0.000 0.298 190 V C -0.779 175.308 176.094 -0.010 0.000 1.328 190 V CA -0.605 61.688 62.300 -0.012 0.000 1.035 190 V CB 2.346 34.160 31.823 -0.015 0.000 1.095 190 V HN 1.091 nan 8.190 nan 0.000 0.442 191 E N 2.318 122.513 120.200 -0.009 0.000 2.415 191 E HA 0.540 4.890 4.350 0.000 0.000 0.263 191 E C 0.322 176.919 176.600 -0.004 0.000 0.995 191 E CA 1.057 57.454 56.400 -0.005 0.000 0.915 191 E CB 1.039 30.737 29.700 -0.004 0.000 0.951 191 E HN 1.095 nan 8.360 nan 0.000 0.449 192 G N 1.191 109.992 108.800 0.002 0.000 2.435 192 G HA2 0.550 4.510 3.960 0.000 0.000 0.296 192 G HA3 0.550 4.510 3.960 0.000 0.000 0.296 192 G C -1.071 173.840 174.900 0.018 0.000 1.240 192 G CA -0.493 44.610 45.100 0.005 0.000 0.872 192 G HN 0.437 nan 8.290 nan 0.000 0.480 193 M N -0.218 119.394 119.600 0.019 0.000 2.924 193 M HA 0.345 4.825 4.480 0.000 0.000 0.259 193 M C -2.336 173.977 176.300 0.021 0.000 0.924 193 M CA -0.510 54.816 55.300 0.044 0.000 0.805 193 M CB 2.090 34.749 32.600 0.099 0.000 1.684 193 M HN 0.841 nan 8.290 nan 0.000 0.572 194 Q N 2.935 122.752 119.800 0.027 0.000 2.372 194 Q HA 0.800 5.140 4.340 0.000 0.000 0.273 194 Q C -2.109 173.928 176.000 0.062 0.000 1.078 194 Q CA -0.663 55.106 55.803 -0.057 0.000 0.806 194 Q CB 2.362 31.055 28.738 -0.074 0.000 1.332 194 Q HN 0.534 nan 8.270 nan 0.000 0.435 195 F N -0.304 119.641 119.950 -0.008 0.000 2.588 195 F HA 0.504 5.031 4.527 0.000 0.000 0.314 195 F C -0.568 175.230 175.800 -0.003 0.000 1.069 195 F CA -1.181 56.817 58.000 -0.004 0.000 0.931 195 F CB 1.212 40.211 39.000 -0.001 0.000 1.260 195 F HN 0.318 nan 8.300 nan 0.000 0.465 196 D N 3.255 123.801 120.400 0.242 0.000 2.671 196 D HA 0.174 4.814 4.640 0.000 0.000 0.228 196 D C -0.223 176.184 176.300 0.178 0.000 1.102 196 D CA 0.386 54.465 54.000 0.132 0.000 1.044 196 D CB -0.164 40.693 40.800 0.096 0.000 1.113 196 D HN 0.339 nan 8.370 nan 0.000 0.480 197 R N -0.125 120.492 120.500 0.194 0.000 2.725 197 R HA 0.680 5.020 4.340 0.000 0.000 0.277 197 R C 0.208 176.517 176.300 0.014 0.000 0.987 197 R CA -0.869 55.327 56.100 0.160 0.000 0.901 197 R CB 2.332 32.829 30.300 0.329 0.000 1.207 197 R HN 0.186 nan 8.270 nan 0.000 0.463 198 G N 0.927 109.707 108.800 -0.032 0.000 2.511 198 G HA2 0.463 4.423 3.960 0.000 0.000 0.318 198 G HA3 0.463 4.423 3.960 0.000 0.000 0.318 198 G C -0.663 174.196 174.900 -0.069 0.000 1.210 198 G CA -0.643 44.357 45.100 -0.166 0.000 0.969 198 G HN 0.464 nan 8.290 nan 0.000 0.484 199 Y N -0.542 119.794 120.300 0.060 0.000 2.986 199 Y HA 0.074 4.624 4.550 0.000 0.000 0.342 199 Y C 1.010 177.013 175.900 0.172 0.000 1.275 199 Y CA -0.626 57.546 58.100 0.119 0.000 1.527 199 Y CB 0.262 38.833 38.460 0.185 0.000 1.296 199 Y HN 0.234 nan 8.280 nan 0.000 0.628 200 L N 1.855 123.389 121.223 0.518 0.000 2.558 200 L HA 0.128 4.468 4.340 0.000 0.000 0.225 200 L C 0.662 177.761 176.870 0.382 0.000 1.128 200 L CA 0.930 56.011 54.840 0.401 0.000 0.868 200 L CB -0.131 42.133 42.059 0.341 0.000 1.006 200 L HN 0.813 nan 8.230 nan 0.000 0.454 201 S N -1.500 114.467 115.700 0.445 0.000 2.563 201 S HA 0.330 4.800 4.470 0.000 0.000 0.279 201 S C -2.418 172.006 174.600 -0.295 0.000 1.155 201 S CA -0.917 57.286 58.200 0.005 0.000 0.928 201 S CB 1.714 64.743 63.200 -0.284 0.000 1.107 201 S HN -0.246 nan 8.310 nan 0.000 0.462 202 P HA -0.014 nan 4.420 nan 0.000 0.222 202 P C 0.534 177.495 177.300 -0.564 0.000 1.147 202 P CA 0.874 63.528 63.100 -0.743 0.000 0.790 202 P CB -0.142 31.252 31.700 -0.511 0.000 0.780 203 Y N -2.546 117.523 120.300 -0.385 0.000 2.616 203 Y HA -0.014 4.536 4.550 0.000 0.000 0.296 203 Y C 1.780 177.501 175.900 -0.298 0.000 1.154 203 Y CA 0.293 58.199 58.100 -0.325 0.000 1.325 203 Y CB -1.258 37.005 38.460 -0.328 0.000 1.007 203 Y HN -0.066 nan 8.280 nan 0.000 0.542 204 F N -0.260 119.637 119.950 -0.088 0.000 2.325 204 F HA -0.013 4.514 4.527 0.000 0.000 0.299 204 F C 1.138 176.883 175.800 -0.092 0.000 1.090 204 F CA -0.326 57.630 58.000 -0.073 0.000 1.392 204 F CB -0.766 38.189 39.000 -0.074 0.000 1.053 204 F HN -0.178 nan 8.300 nan 0.000 0.521 205 I N 2.586 123.148 120.570 -0.014 0.000 2.919 205 I HA -0.225 3.945 4.170 0.000 0.000 0.299 205 I C 0.877 177.008 176.117 0.024 0.000 1.221 205 I CA 0.405 61.689 61.300 -0.026 0.000 1.424 205 I CB 0.128 38.068 38.000 -0.101 0.000 1.358 205 I HN 0.210 nan 8.210 nan 0.000 0.551 206 N N 5.505 124.227 118.700 0.037 0.000 2.205 206 N HA 0.050 4.790 4.740 0.000 0.000 0.201 206 N C -0.237 175.286 175.510 0.021 0.000 1.128 206 N CA -0.087 52.982 53.050 0.032 0.000 0.867 206 N CB 0.410 38.919 38.487 0.037 0.000 0.996 206 N HN 0.465 nan 8.380 nan 0.000 0.503 207 K N 0.862 121.275 120.400 0.021 0.000 2.920 207 K HA 0.266 4.586 4.320 0.000 0.000 0.175 207 K C -2.179 174.432 176.600 0.020 0.000 1.099 207 K CA -1.527 54.771 56.287 0.019 0.000 0.939 207 K CB 2.036 34.547 32.500 0.019 0.000 1.148 207 K HN -0.080 nan 8.250 nan 0.000 0.613 208 P HA -0.180 nan 4.420 nan 0.000 0.224 208 P C 0.178 177.489 177.300 0.017 0.000 1.142 208 P CA 1.214 64.321 63.100 0.013 0.000 0.778 208 P CB 0.393 32.098 31.700 0.008 0.000 0.764 209 E N -1.054 119.157 120.200 0.018 0.000 2.299 209 E HA -0.022 4.328 4.350 0.000 0.000 0.193 209 E C 1.355 177.971 176.600 0.027 0.000 0.998 209 E CA 1.018 57.430 56.400 0.019 0.000 0.851 209 E CB -0.901 28.808 29.700 0.015 0.000 0.795 209 E HN 0.246 nan 8.360 nan 0.000 0.492 210 T N -0.600 113.975 114.554 0.033 0.000 3.069 210 T HA 0.228 4.578 4.350 0.000 0.000 0.252 210 T C 1.165 175.901 174.700 0.061 0.000 1.053 210 T CA 0.191 62.319 62.100 0.046 0.000 0.964 210 T CB 0.407 69.300 68.868 0.042 0.000 1.005 210 T HN 0.297 nan 8.240 nan 0.000 0.532 211 G N 1.925 110.758 108.800 0.054 0.000 2.412 211 G HA2 0.050 4.010 3.960 0.000 0.000 0.297 211 G HA3 0.050 4.010 3.960 0.000 0.000 0.297 211 G C 0.066 175.041 174.900 0.125 0.000 0.965 211 G CA 0.203 45.344 45.100 0.070 0.000 1.134 211 G HN 0.955 nan 8.290 nan 0.000 0.511 212 A N -1.036 121.843 122.820 0.097 0.000 2.594 212 A HA 0.867 5.187 4.320 0.000 0.000 0.291 212 A C -0.490 177.146 177.584 0.086 0.000 1.105 212 A CA -0.329 51.785 52.037 0.128 0.000 0.694 212 A CB 1.897 20.953 19.000 0.093 0.000 1.291 212 A HN 1.236 nan 8.150 nan 0.000 0.410 213 V N 0.948 120.925 119.914 0.104 0.000 2.435 213 V HA 0.541 4.661 4.120 0.000 0.000 0.290 213 V C -0.070 176.046 176.094 0.037 0.000 1.030 213 V CA -0.266 62.076 62.300 0.070 0.000 0.881 213 V CB 1.345 33.220 31.823 0.086 0.000 0.983 213 V HN 0.876 nan 8.190 nan 0.000 0.445 214 E N 4.463 124.677 120.200 0.023 0.000 2.325 214 E HA 0.507 4.858 4.350 0.000 0.000 0.248 214 E C -1.507 175.094 176.600 0.002 0.000 0.912 214 E CA -0.411 55.993 56.400 0.006 0.000 0.782 214 E CB 1.436 31.140 29.700 0.006 0.000 1.264 214 E HN 0.588 nan 8.360 nan 0.000 0.417 215 L N 2.831 124.049 121.223 -0.007 0.000 2.322 215 L HA 0.446 4.786 4.340 0.000 0.000 0.279 215 L C 0.111 176.971 176.870 -0.018 0.000 1.036 215 L CA -0.659 54.176 54.840 -0.008 0.000 0.807 215 L CB 1.496 43.549 42.059 -0.011 0.000 1.226 215 L HN 0.347 nan 8.230 nan 0.000 0.433 216 E N 1.633 121.823 120.200 -0.017 0.000 2.129 216 E HA 0.223 4.573 4.350 0.000 0.000 0.268 216 E C -0.193 176.378 176.600 -0.048 0.000 0.900 216 E CA -0.371 56.011 56.400 -0.029 0.000 0.755 216 E CB 1.605 31.292 29.700 -0.022 0.000 1.117 216 E HN 0.641 nan 8.360 nan 0.000 0.410 217 S N 1.741 117.398 115.700 -0.072 0.000 3.635 217 S HA -0.107 4.363 4.470 0.000 0.000 0.328 217 S C -2.200 172.291 174.600 -0.182 0.000 1.135 217 S CA 0.160 58.287 58.200 -0.122 0.000 0.942 217 S CB -1.000 62.127 63.200 -0.120 0.000 0.930 217 S HN 0.471 nan 8.310 nan 0.000 0.512 218 P HA 0.363 nan 4.420 nan 0.000 0.274 218 P C 0.195 177.406 177.300 -0.148 0.000 1.231 218 P CA -0.380 62.671 63.100 -0.082 0.000 0.790 218 P CB 0.343 32.036 31.700 -0.012 0.000 0.951 219 F N 0.777 120.726 119.950 -0.001 0.000 2.382 219 F HA 0.332 4.859 4.527 0.000 0.000 0.331 219 F C 1.022 176.822 175.800 0.001 0.000 1.121 219 F CA 0.052 58.052 58.000 0.001 0.000 1.183 219 F CB 0.336 39.337 39.000 0.001 0.000 1.207 219 F HN 0.062 nan 8.300 nan 0.000 0.555 220 I N 3.658 124.349 120.570 0.203 0.000 2.439 220 I HA 0.201 4.371 4.170 0.000 0.000 0.283 220 I C -1.099 175.078 176.117 0.099 0.000 1.023 220 I CA -0.777 60.593 61.300 0.117 0.000 1.100 220 I CB 1.517 39.566 38.000 0.081 0.000 1.238 220 I HN 0.268 nan 8.210 nan 0.000 0.445 221 L N 7.937 129.204 121.223 0.073 0.000 2.360 221 L HA 0.336 4.676 4.340 0.000 0.000 0.276 221 L C -0.521 176.371 176.870 0.037 0.000 1.121 221 L CA 0.382 55.250 54.840 0.046 0.000 0.845 221 L CB 0.464 42.542 42.059 0.031 0.000 1.143 221 L HN 0.534 nan 8.230 nan 0.000 0.452 222 L N 6.673 127.912 121.223 0.027 0.000 2.709 222 L HA 0.497 4.837 4.340 0.000 0.000 0.236 222 L C 0.201 177.073 176.870 0.004 0.000 1.266 222 L CA -0.302 54.546 54.840 0.014 0.000 0.987 222 L CB 0.465 42.531 42.059 0.011 0.000 1.306 222 L HN 0.805 nan 8.230 nan 0.000 0.467 223 A N 0.001 122.825 122.820 0.006 0.000 2.328 223 A HA 0.294 4.614 4.320 0.000 0.000 0.284 223 A C -0.150 177.433 177.584 -0.001 0.000 1.160 223 A CA -0.300 51.739 52.037 0.004 0.000 0.818 223 A CB 0.409 19.415 19.000 0.010 0.000 1.087 223 A HN 0.471 nan 8.150 nan 0.000 0.504 224 D N 1.780 122.178 120.400 -0.003 0.000 2.557 224 D HA 0.433 5.073 4.640 0.000 0.000 0.236 224 D C -0.174 176.127 176.300 0.002 0.000 1.154 224 D CA -0.051 53.946 54.000 -0.006 0.000 0.985 224 D CB -0.476 40.318 40.800 -0.011 0.000 1.010 224 D HN 0.666 nan 8.370 nan 0.000 0.516 225 K N -0.297 120.107 120.400 0.007 0.000 2.809 225 K HA 0.272 4.592 4.320 0.000 0.000 0.293 225 K C -1.429 175.182 176.600 0.018 0.000 1.061 225 K CA -1.122 55.172 56.287 0.012 0.000 0.837 225 K CB 0.592 33.099 32.500 0.011 0.000 1.524 225 K HN -0.144 nan 8.250 nan 0.000 0.370 226 K N 1.473 121.886 120.400 0.021 0.000 2.258 226 K HA 0.357 4.677 4.320 0.000 0.000 0.284 226 K C -0.552 176.064 176.600 0.027 0.000 1.051 226 K CA -0.423 55.880 56.287 0.027 0.000 0.923 226 K CB 0.665 33.182 32.500 0.027 0.000 1.046 226 K HN 0.369 nan 8.250 nan 0.000 0.474 227 I N 2.719 123.309 120.570 0.033 0.000 2.297 227 I HA 0.012 4.182 4.170 0.000 0.000 0.291 227 I C 0.716 176.856 176.117 0.039 0.000 1.033 227 I CA 0.133 61.453 61.300 0.034 0.000 1.253 227 I CB 1.376 39.398 38.000 0.037 0.000 1.396 227 I HN 0.683 nan 8.210 nan 0.000 0.476 228 S N 4.016 119.735 115.700 0.032 0.000 2.591 228 S HA 0.192 4.662 4.470 0.000 0.000 0.235 228 S C 0.613 175.231 174.600 0.030 0.000 1.074 228 S CA -0.029 58.190 58.200 0.031 0.000 0.925 228 S CB 0.289 63.504 63.200 0.025 0.000 0.818 228 S HN 0.607 nan 8.310 nan 0.000 0.535 229 N N 1.539 120.253 118.700 0.025 0.000 2.430 229 N HA 0.325 5.065 4.740 0.000 0.000 0.292 229 N C 0.060 175.584 175.510 0.023 0.000 1.051 229 N CA -0.253 52.809 53.050 0.022 0.000 0.917 229 N CB 1.877 40.374 38.487 0.016 0.000 1.164 229 N HN 0.071 nan 8.380 nan 0.000 0.484 230 I N 1.813 122.397 120.570 0.023 0.000 3.111 230 I HA -0.102 4.068 4.170 0.000 0.000 0.272 230 I C 2.033 178.159 176.117 0.015 0.000 1.268 230 I CA 0.588 61.902 61.300 0.023 0.000 1.467 230 I CB 0.101 38.116 38.000 0.025 0.000 1.087 230 I HN 0.466 nan 8.210 nan 0.000 0.467 231 R N 0.861 121.368 120.500 0.012 0.000 2.083 231 R HA -0.223 4.117 4.340 0.000 0.000 0.237 231 R C 1.908 178.212 176.300 0.006 0.000 1.137 231 R CA 2.038 58.142 56.100 0.008 0.000 0.951 231 R CB -0.191 30.113 30.300 0.007 0.000 0.851 231 R HN 0.458 nan 8.270 nan 0.000 0.434 232 E N -0.267 119.938 120.200 0.008 0.000 2.209 232 E HA -0.211 4.139 4.350 0.000 0.000 0.196 232 E C 1.897 178.500 176.600 0.004 0.000 0.993 232 E CA 1.000 57.404 56.400 0.006 0.000 0.819 232 E CB -0.012 29.693 29.700 0.009 0.000 0.745 232 E HN 0.280 nan 8.360 nan 0.000 0.477 233 M N 0.079 119.683 119.600 0.008 0.000 2.193 233 M HA -0.032 4.448 4.480 0.000 0.000 0.265 233 M C 2.310 178.609 176.300 -0.002 0.000 1.071 233 M CA 1.048 56.352 55.300 0.006 0.000 1.140 233 M CB -0.625 31.985 32.600 0.016 0.000 1.369 233 M HN 0.164 nan 8.290 nan 0.000 0.423 234 L N 0.491 121.713 121.223 -0.001 0.000 2.189 234 L HA -0.195 4.145 4.340 0.000 0.000 0.214 234 L C -0.377 176.485 176.870 -0.014 0.000 1.097 234 L CA 1.252 56.089 54.840 -0.005 0.000 0.764 234 L CB -2.040 40.018 42.059 -0.002 0.000 0.900 234 L HN 0.204 nan 8.230 nan 0.000 0.436 235 P HA -0.093 nan 4.420 nan 0.000 0.216 235 P C 1.844 179.120 177.300 -0.041 0.000 1.153 235 P CA 1.195 64.279 63.100 -0.026 0.000 0.844 235 P CB 0.150 31.836 31.700 -0.024 0.000 0.787 236 V N 0.343 120.233 119.914 -0.041 0.000 2.407 236 V HA -0.137 3.983 4.120 0.000 0.000 0.245 236 V C 2.774 178.828 176.094 -0.067 0.000 1.041 236 V CA 1.225 63.487 62.300 -0.063 0.000 1.040 236 V CB -1.159 30.635 31.823 -0.049 0.000 0.671 236 V HN -0.012 nan 8.190 nan 0.000 0.455 237 L N -0.296 120.906 121.223 -0.036 0.000 2.265 237 L HA -0.164 4.176 4.340 0.000 0.000 0.215 237 L C 2.458 179.310 176.870 -0.029 0.000 1.117 237 L CA 1.382 56.208 54.840 -0.023 0.000 0.782 237 L CB -0.309 41.750 42.059 -0.001 0.000 0.914 237 L HN 0.424 nan 8.230 nan 0.000 0.441 238 E N -0.455 119.723 120.200 -0.036 0.000 2.170 238 E HA -0.091 4.259 4.350 0.000 0.000 0.191 238 E C 2.244 178.814 176.600 -0.051 0.000 0.981 238 E CA 0.766 57.146 56.400 -0.033 0.000 0.830 238 E CB 0.097 29.780 29.700 -0.028 0.000 0.775 238 E HN 0.461 nan 8.360 nan 0.000 0.470 239 A N 0.405 123.176 122.820 -0.081 0.000 1.929 239 A HA -0.079 4.242 4.320 0.000 0.000 0.216 239 A C 2.311 179.798 177.584 -0.161 0.000 1.176 239 A CA 0.721 52.685 52.037 -0.120 0.000 0.628 239 A CB -0.334 18.573 19.000 -0.156 0.000 0.816 239 A HN 0.125 nan 8.150 nan 0.000 0.444 240 V N -0.165 119.650 119.914 -0.166 0.000 2.358 240 V HA -0.197 3.923 4.120 0.000 0.000 0.246 240 V C 3.040 179.121 176.094 -0.023 0.000 1.047 240 V CA 1.807 64.022 62.300 -0.141 0.000 1.035 240 V CB -0.988 30.779 31.823 -0.093 0.000 0.658 240 V HN 0.586 nan 8.190 nan 0.000 0.452 241 A N -0.727 122.084 122.820 -0.015 0.000 1.972 241 A HA -0.231 4.089 4.320 0.000 0.000 0.219 241 A C 2.282 179.872 177.584 0.011 0.000 1.169 241 A CA 1.831 53.873 52.037 0.008 0.000 0.635 241 A CB -0.370 18.632 19.000 0.003 0.000 0.810 241 A HN 0.531 nan 8.150 nan 0.000 0.446 242 K N -0.717 119.680 120.400 -0.005 0.000 2.167 242 K HA 0.112 4.432 4.320 0.000 0.000 0.203 242 K C 1.903 178.516 176.600 0.022 0.000 1.052 242 K CA 0.784 57.072 56.287 0.002 0.000 0.956 242 K CB -0.136 32.355 32.500 -0.013 0.000 0.735 242 K HN 0.406 nan 8.250 nan 0.000 0.451 243 A N 0.798 123.639 122.820 0.034 0.000 2.235 243 A HA 0.109 4.429 4.320 0.000 0.000 0.208 243 A C 1.185 178.844 177.584 0.125 0.000 1.172 243 A CA 0.757 52.857 52.037 0.105 0.000 0.786 243 A CB -0.619 18.498 19.000 0.195 0.000 0.804 243 A HN 0.394 nan 8.150 nan 0.000 0.479 244 G N -0.261 108.589 108.800 0.084 0.000 2.356 244 G HA2 -0.278 3.682 3.960 0.000 0.000 0.296 244 G HA3 -0.278 3.682 3.960 0.000 0.000 0.296 244 G C 0.053 175.008 174.900 0.092 0.000 1.022 244 G CA 1.023 46.166 45.100 0.072 0.000 0.961 244 G HN 0.612 nan 8.290 nan 0.000 0.510 245 K N -0.029 120.456 120.400 0.143 0.000 2.435 245 K HA 0.558 4.878 4.320 0.000 0.000 0.251 245 K C -2.356 174.336 176.600 0.152 0.000 0.954 245 K CA -2.023 54.356 56.287 0.153 0.000 0.820 245 K CB 2.900 35.536 32.500 0.228 0.000 1.292 245 K HN 0.044 nan 8.250 nan 0.000 0.436 246 P HA 0.271 nan 4.420 nan 0.000 0.277 246 P C -1.272 176.103 177.300 0.124 0.000 1.271 246 P CA -0.607 62.546 63.100 0.088 0.000 0.795 246 P CB 0.681 32.408 31.700 0.046 0.000 1.101 247 L N 0.139 121.412 121.223 0.083 0.000 2.493 247 L HA 0.540 4.880 4.340 0.000 0.000 0.265 247 L C -1.742 175.142 176.870 0.024 0.000 0.954 247 L CA -0.868 54.026 54.840 0.089 0.000 0.844 247 L CB 1.783 43.894 42.059 0.087 0.000 1.302 247 L HN 0.126 nan 8.230 nan 0.000 0.405 248 L N 5.813 127.054 121.223 0.030 0.000 2.272 248 L HA 0.612 4.952 4.340 0.000 0.000 0.289 248 L C -0.888 175.990 176.870 0.012 0.000 1.032 248 L CA -0.238 54.598 54.840 -0.006 0.000 0.810 248 L CB 1.069 43.135 42.059 0.011 0.000 1.205 248 L HN 0.472 nan 8.230 nan 0.000 0.422 249 I N 6.786 127.347 120.570 -0.016 0.000 2.331 249 I HA 0.266 4.436 4.170 0.000 0.000 0.292 249 I C -0.018 176.118 176.117 0.031 0.000 0.998 249 I CA -0.140 61.166 61.300 0.011 0.000 1.267 249 I CB 1.050 39.054 38.000 0.007 0.000 1.386 249 I HN 0.556 nan 8.210 nan 0.000 0.476 250 I N 5.823 126.420 120.570 0.045 0.000 2.621 250 I HA 0.419 4.589 4.170 0.000 0.000 0.276 250 I C 0.373 176.500 176.117 0.017 0.000 1.118 250 I CA -0.140 61.191 61.300 0.052 0.000 1.159 250 I CB 0.991 39.030 38.000 0.066 0.000 1.357 250 I HN 0.668 nan 8.210 nan 0.000 0.513 251 A N 3.120 125.954 122.820 0.023 0.000 2.312 251 A HA 0.439 4.759 4.320 0.000 0.000 0.310 251 A C 1.178 178.770 177.584 0.014 0.000 1.139 251 A CA -0.438 51.608 52.037 0.015 0.000 0.886 251 A CB 1.047 20.062 19.000 0.024 0.000 1.350 251 A HN 0.641 nan 8.150 nan 0.000 0.479 252 E N -0.787 119.421 120.200 0.014 0.000 2.097 252 E HA -0.191 4.160 4.350 0.000 0.000 0.196 252 E C -0.118 176.503 176.600 0.036 0.000 1.000 252 E CA 1.927 58.340 56.400 0.021 0.000 0.804 252 E CB 0.123 29.837 29.700 0.023 0.000 0.740 252 E HN 0.620 nan 8.360 nan 0.000 0.454 253 D N -2.280 118.144 120.400 0.041 0.000 2.725 253 D HA 0.251 4.891 4.640 0.000 0.000 0.292 253 D C -1.908 174.428 176.300 0.059 0.000 1.288 253 D CA -0.524 53.509 54.000 0.054 0.000 0.784 253 D CB 2.007 42.838 40.800 0.051 0.000 1.308 253 D HN -0.111 nan 8.370 nan 0.000 0.429 254 V N 1.548 121.507 119.914 0.076 0.000 2.569 254 V HA 0.438 4.558 4.120 0.000 0.000 0.301 254 V C -0.415 175.730 176.094 0.085 0.000 1.044 254 V CA -0.643 61.707 62.300 0.083 0.000 0.874 254 V CB 1.788 33.674 31.823 0.105 0.000 1.002 254 V HN 0.409 nan 8.190 nan 0.000 0.424 255 E N 2.245 122.486 120.200 0.067 0.000 2.207 255 E HA 0.591 4.941 4.350 0.000 0.000 0.270 255 E C 1.074 177.706 176.600 0.052 0.000 0.927 255 E CA 0.158 56.592 56.400 0.057 0.000 0.799 255 E CB 2.175 31.901 29.700 0.043 0.000 1.172 255 E HN 0.831 nan 8.360 nan 0.000 0.404 256 G N 3.044 111.872 108.800 0.047 0.000 2.767 256 G HA2 -0.489 3.471 3.960 0.000 0.000 0.360 256 G HA3 -0.489 3.471 3.960 0.000 0.000 0.360 256 G C 1.212 176.134 174.900 0.037 0.000 1.050 256 G CA 1.234 46.357 45.100 0.038 0.000 0.914 256 G HN 0.705 nan 8.290 nan 0.000 0.805 257 E N 1.091 121.309 120.200 0.031 0.000 2.028 257 E HA -0.253 4.097 4.350 0.000 0.000 0.217 257 E C 3.016 179.637 176.600 0.035 0.000 1.039 257 E CA 2.507 58.923 56.400 0.027 0.000 0.882 257 E CB -0.849 28.864 29.700 0.023 0.000 0.794 257 E HN 0.821 nan 8.360 nan 0.000 0.488 258 A N 0.805 123.650 122.820 0.043 0.000 2.024 258 A HA -0.185 4.135 4.320 0.000 0.000 0.220 258 A C 2.216 179.847 177.584 0.080 0.000 1.164 258 A CA 1.562 53.632 52.037 0.054 0.000 0.643 258 A CB -0.592 18.441 19.000 0.054 0.000 0.806 258 A HN 0.364 nan 8.150 nan 0.000 0.451 259 L N -0.238 121.036 121.223 0.086 0.000 1.973 259 L HA 0.000 4.340 4.340 0.000 0.000 0.208 259 L C 2.683 179.595 176.870 0.070 0.000 1.073 259 L CA 2.363 57.272 54.840 0.114 0.000 0.746 259 L CB -0.974 41.151 42.059 0.109 0.000 0.891 259 L HN 0.298 nan 8.230 nan 0.000 0.433 260 A N -1.758 121.084 122.820 0.037 0.000 2.131 260 A HA -0.185 4.135 4.320 0.000 0.000 0.220 260 A C 2.113 179.695 177.584 -0.004 0.000 1.158 260 A CA 2.120 54.161 52.037 0.006 0.000 0.665 260 A CB -1.144 17.860 19.000 0.007 0.000 0.795 260 A HN 0.619 nan 8.150 nan 0.000 0.460 261 T N 0.261 114.828 114.554 0.021 0.000 2.698 261 T HA -0.036 4.314 4.350 0.000 0.000 0.260 261 T C 1.811 176.533 174.700 0.036 0.000 1.044 261 T CA 1.312 63.425 62.100 0.021 0.000 1.149 261 T CB -0.401 68.485 68.868 0.031 0.000 0.864 261 T HN 0.361 nan 8.240 nan 0.000 0.419 262 L N 1.100 122.374 121.223 0.085 0.000 2.127 262 L HA -0.111 4.229 4.340 0.000 0.000 0.211 262 L C 2.663 179.607 176.870 0.124 0.000 1.089 262 L CA 0.717 55.647 54.840 0.151 0.000 0.757 262 L CB -0.754 41.459 42.059 0.258 0.000 0.899 262 L HN 0.141 nan 8.230 nan 0.000 0.434 263 V N -0.655 119.253 119.914 -0.010 0.000 2.255 263 V HA -0.265 3.855 4.120 0.000 0.000 0.247 263 V C 2.229 178.242 176.094 -0.135 0.000 1.051 263 V CA 1.802 63.985 62.300 -0.194 0.000 1.018 263 V CB -0.378 31.320 31.823 -0.209 0.000 0.641 263 V HN 0.241 nan 8.190 nan 0.000 0.445 264 V N 0.151 120.004 119.914 -0.100 0.000 3.380 264 V HA -0.122 3.998 4.120 0.000 0.000 0.268 264 V C 1.887 177.949 176.094 -0.052 0.000 1.168 264 V CA 1.491 63.731 62.300 -0.101 0.000 1.156 264 V CB -1.199 30.569 31.823 -0.092 0.000 0.785 264 V HN 0.592 nan 8.190 nan 0.000 0.487 265 N N 0.395 119.087 118.700 -0.012 0.000 2.416 265 N HA -0.099 4.641 4.740 0.000 0.000 0.177 265 N C 1.890 177.417 175.510 0.029 0.000 1.036 265 N CA 1.373 54.432 53.050 0.015 0.000 0.901 265 N CB 0.260 38.772 38.487 0.042 0.000 0.976 265 N HN 0.649 nan 8.380 nan 0.000 0.444 266 T N -2.370 112.208 114.554 0.039 0.000 3.022 266 T HA 0.131 4.481 4.350 0.000 0.000 0.250 266 T C 1.653 176.354 174.700 0.002 0.000 1.060 266 T CA -0.128 62.005 62.100 0.054 0.000 1.013 266 T CB 0.151 69.109 68.868 0.150 0.000 0.982 266 T HN -0.090 nan 8.240 nan 0.000 0.508 267 M N 2.145 121.713 119.600 -0.053 0.000 2.067 267 M HA 0.148 4.628 4.480 0.000 0.000 0.260 267 M C 2.121 178.381 176.300 -0.066 0.000 1.069 267 M CA 1.672 56.914 55.300 -0.096 0.000 1.117 267 M CB -0.169 32.328 32.600 -0.172 0.000 1.334 267 M HN 0.183 nan 8.290 nan 0.000 0.407 268 R N -0.564 119.905 120.500 -0.052 0.000 2.310 268 R HA 0.354 4.694 4.340 0.000 0.000 0.202 268 R C 0.841 177.129 176.300 -0.020 0.000 0.933 268 R CA 0.544 56.621 56.100 -0.038 0.000 1.054 268 R CB -0.362 29.916 30.300 -0.036 0.000 0.985 268 R HN 0.536 nan 8.270 nan 0.000 0.489 269 G N 1.794 110.589 108.800 -0.008 0.000 2.314 269 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 269 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 269 G C 0.518 175.424 174.900 0.009 0.000 1.059 269 G CA 0.226 45.330 45.100 0.006 0.000 0.982 269 G HN 0.352 nan 8.290 nan 0.000 0.505 270 I N -1.321 119.255 120.570 0.010 0.000 2.296 270 I HA 0.055 4.225 4.170 0.000 0.000 0.242 270 I C 0.940 177.070 176.117 0.021 0.000 1.087 270 I CA 1.136 62.443 61.300 0.011 0.000 1.393 270 I CB -0.047 37.957 38.000 0.007 0.000 1.093 270 I HN 0.134 nan 8.210 nan 0.000 0.421 271 V N 0.880 120.813 119.914 0.031 0.000 2.525 271 V HA 0.313 4.433 4.120 0.000 0.000 0.299 271 V C -0.628 175.501 176.094 0.058 0.000 1.034 271 V CA -1.157 61.168 62.300 0.041 0.000 0.863 271 V CB 1.386 33.233 31.823 0.040 0.000 0.999 271 V HN 0.063 nan 8.190 nan 0.000 0.423 272 K N 2.906 123.341 120.400 0.059 0.000 2.383 272 K HA 0.609 4.929 4.320 0.000 0.000 0.286 272 K C -0.591 176.053 176.600 0.073 0.000 1.051 272 K CA 0.220 56.551 56.287 0.073 0.000 0.974 272 K CB 1.029 33.564 32.500 0.058 0.000 0.968 272 K HN 0.572 nan 8.250 nan 0.000 0.475 273 V N 1.189 121.162 119.914 0.098 0.000 3.087 273 V HA 0.840 4.960 4.120 0.000 0.000 0.306 273 V C -1.207 174.826 176.094 -0.102 0.000 1.187 273 V CA -1.039 61.285 62.300 0.040 0.000 0.999 273 V CB 2.212 34.084 31.823 0.083 0.000 1.049 273 V HN 0.800 nan 8.190 nan 0.000 0.431 274 A N 1.838 124.444 122.820 -0.357 0.000 2.574 274 A HA 1.017 5.337 4.320 0.000 0.000 0.297 274 A C -0.885 176.312 177.584 -0.645 0.000 1.062 274 A CA -0.055 51.381 52.037 -1.002 0.000 0.686 274 A CB 1.938 20.549 19.000 -0.649 0.000 1.285 274 A HN 1.865 nan 8.150 nan 0.000 0.403 275 A N 0.581 122.934 122.820 -0.778 0.000 2.401 275 A HA 0.895 5.215 4.320 0.000 0.000 0.310 275 A C -0.517 177.028 177.584 -0.066 0.000 1.075 275 A CA -0.110 51.790 52.037 -0.227 0.000 0.746 275 A CB 1.476 20.445 19.000 -0.051 0.000 1.277 275 A HN 2.324 nan 8.150 nan 0.000 0.425 276 V N -0.744 119.189 119.914 0.033 0.000 2.888 276 V HA 0.580 4.700 4.120 0.000 0.000 0.309 276 V C -0.425 175.744 176.094 0.125 0.000 1.114 276 V CA -1.257 61.107 62.300 0.108 0.000 0.940 276 V CB 1.307 33.212 31.823 0.136 0.000 1.021 276 V HN 0.912 nan 8.190 nan 0.000 0.426 277 K N 2.017 122.490 120.400 0.121 0.000 2.455 277 K HA 0.515 4.835 4.320 0.000 0.000 0.269 277 K C 0.556 177.200 176.600 0.074 0.000 0.972 277 K CA 0.545 56.887 56.287 0.091 0.000 0.938 277 K CB 0.616 33.166 32.500 0.084 0.000 0.931 277 K HN 1.137 nan 8.250 nan 0.000 0.507 278 A N 3.126 125.942 122.820 -0.006 0.000 2.304 278 A HA 0.324 4.644 4.320 0.000 0.000 0.271 278 A C -2.153 175.330 177.584 -0.169 0.000 1.091 278 A CA -1.368 50.584 52.037 -0.142 0.000 0.812 278 A CB -0.124 18.805 19.000 -0.118 0.000 1.056 278 A HN 0.473 nan 8.150 nan 0.000 0.489 279 P HA 0.388 nan 4.420 nan 0.000 0.275 279 P C 0.561 177.807 177.300 -0.091 0.000 1.227 279 P CA 1.427 64.384 63.100 -0.239 0.000 0.781 279 P CB 0.589 32.024 31.700 -0.441 0.000 0.906 280 G N 2.474 111.294 108.800 0.032 0.000 2.877 280 G HA2 -0.068 3.892 3.960 0.000 0.000 0.279 280 G HA3 -0.068 3.892 3.960 0.000 0.000 0.279 280 G C -0.874 174.122 174.900 0.160 0.000 1.431 280 G CA -0.181 44.971 45.100 0.087 0.000 0.883 280 G HN 0.692 nan 8.290 nan 0.000 0.547 281 F N -1.371 118.580 119.950 0.001 0.000 2.588 281 F HA 0.817 5.344 4.527 0.000 0.000 0.310 281 F C 1.003 176.809 175.800 0.009 0.000 1.082 281 F CA 0.080 58.083 58.000 0.004 0.000 0.929 281 F CB 1.302 40.310 39.000 0.013 0.000 1.254 281 F HN 2.382 nan 8.300 nan 0.000 0.455 282 G N 2.241 111.096 108.800 0.092 0.000 2.543 282 G HA2 -0.340 3.620 3.960 0.000 0.000 0.286 282 G HA3 -0.340 3.620 3.960 0.000 0.000 0.286 282 G C 0.377 175.244 174.900 -0.054 0.000 1.153 282 G CA 0.696 45.810 45.100 0.024 0.000 0.968 282 G HN 0.742 nan 8.290 nan 0.000 0.544 283 D N 1.256 121.603 120.400 -0.088 0.000 2.097 283 D HA -0.022 4.618 4.640 0.000 0.000 0.197 283 D C 2.549 178.790 176.300 -0.099 0.000 0.984 283 D CA 1.674 55.630 54.000 -0.074 0.000 0.826 283 D CB -0.324 40.441 40.800 -0.059 0.000 0.973 283 D HN 0.678 nan 8.370 nan 0.000 0.460 284 R N 0.747 121.153 120.500 -0.157 0.000 2.339 284 R HA 0.136 4.476 4.340 0.000 0.000 0.199 284 R C 2.015 178.234 176.300 -0.135 0.000 1.018 284 R CA 0.219 56.232 56.100 -0.146 0.000 1.036 284 R CB -0.199 29.999 30.300 -0.169 0.000 0.899 284 R HN 0.096 nan 8.270 nan 0.000 0.473 285 R N 2.336 122.761 120.500 -0.125 0.000 2.066 285 R HA -0.093 4.247 4.340 0.000 0.000 0.232 285 R C 1.268 177.520 176.300 -0.080 0.000 1.131 285 R CA 1.568 57.613 56.100 -0.091 0.000 0.955 285 R CB 0.022 30.294 30.300 -0.048 0.000 0.851 285 R HN 0.175 nan 8.270 nan 0.000 0.432 286 K N 0.111 120.474 120.400 -0.063 0.000 2.148 286 K HA -0.018 4.302 4.320 0.000 0.000 0.204 286 K C 2.117 178.685 176.600 -0.054 0.000 1.050 286 K CA 1.170 57.427 56.287 -0.050 0.000 0.942 286 K CB -0.083 32.395 32.500 -0.036 0.000 0.724 286 K HN 0.244 nan 8.250 nan 0.000 0.446 287 A N 1.393 124.178 122.820 -0.059 0.000 1.877 287 A HA -0.161 4.159 4.320 0.000 0.000 0.216 287 A C 2.142 179.686 177.584 -0.066 0.000 1.186 287 A CA 1.468 53.471 52.037 -0.057 0.000 0.620 287 A CB -0.421 18.544 19.000 -0.059 0.000 0.822 287 A HN 0.161 nan 8.150 nan 0.000 0.443 288 M N -1.017 118.532 119.600 -0.085 0.000 2.229 288 M HA -0.033 4.447 4.480 0.000 0.000 0.264 288 M C 2.234 178.459 176.300 -0.126 0.000 1.063 288 M CA 1.070 56.308 55.300 -0.104 0.000 1.114 288 M CB -0.377 32.146 32.600 -0.128 0.000 1.387 288 M HN 0.481 nan 8.290 nan 0.000 0.420 289 L N -0.013 121.138 121.223 -0.120 0.000 2.056 289 L HA -0.237 4.103 4.340 0.000 0.000 0.207 289 L C 2.580 179.409 176.870 -0.068 0.000 1.078 289 L CA 1.310 56.083 54.840 -0.112 0.000 0.749 289 L CB -0.290 41.716 42.059 -0.089 0.000 0.901 289 L HN 0.271 nan 8.230 nan 0.000 0.433 290 Q N 0.250 120.018 119.800 -0.053 0.000 2.181 290 Q HA -0.247 4.093 4.340 0.000 0.000 0.205 290 Q C 1.573 177.555 176.000 -0.029 0.000 0.980 290 Q CA 1.887 57.669 55.803 -0.035 0.000 0.862 290 Q CB -0.244 28.476 28.738 -0.031 0.000 0.905 290 Q HN 0.452 nan 8.270 nan 0.000 0.429 291 D N -0.735 119.642 120.400 -0.038 0.000 2.144 291 D HA -0.076 4.564 4.640 0.000 0.000 0.200 291 D C 1.691 177.984 176.300 -0.012 0.000 0.978 291 D CA 1.000 54.985 54.000 -0.025 0.000 0.833 291 D CB -0.033 40.748 40.800 -0.030 0.000 0.961 291 D HN 0.381 nan 8.370 nan 0.000 0.470 292 I N 0.607 121.166 120.570 -0.018 0.000 2.500 292 I HA -0.115 4.055 4.170 0.000 0.000 0.252 292 I C 2.386 178.511 176.117 0.014 0.000 1.142 292 I CA 0.432 61.739 61.300 0.010 0.000 1.451 292 I CB -0.234 37.771 38.000 0.008 0.000 1.093 292 I HN -0.095 nan 8.210 nan 0.000 0.430 293 A N 1.527 124.348 122.820 0.001 0.000 1.849 293 A HA -0.265 4.055 4.320 0.000 0.000 0.217 293 A C 2.411 180.000 177.584 0.009 0.000 1.202 293 A CA 2.949 54.991 52.037 0.007 0.000 0.629 293 A CB -1.374 17.625 19.000 -0.001 0.000 0.834 293 A HN 0.404 nan 8.150 nan 0.000 0.447 294 T N 0.349 114.904 114.554 0.003 0.000 2.737 294 T HA -0.166 4.184 4.350 0.000 0.000 0.269 294 T C 1.771 176.475 174.700 0.007 0.000 1.040 294 T CA 1.366 63.468 62.100 0.003 0.000 1.142 294 T CB -0.333 68.534 68.868 -0.002 0.000 0.861 294 T HN 0.295 nan 8.240 nan 0.000 0.456 295 L N 1.717 122.946 121.223 0.011 0.000 2.109 295 L HA -0.015 4.325 4.340 0.000 0.000 0.207 295 L C 2.258 179.136 176.870 0.014 0.000 1.086 295 L CA 2.093 56.941 54.840 0.014 0.000 0.760 295 L CB -1.014 41.059 42.059 0.023 0.000 0.910 295 L HN 0.482 nan 8.230 nan 0.000 0.437 296 T N -4.327 110.238 114.554 0.018 0.000 3.134 296 T HA 0.249 4.599 4.350 0.000 0.000 0.260 296 T C 1.185 175.897 174.700 0.020 0.000 1.027 296 T CA 0.278 62.388 62.100 0.017 0.000 0.913 296 T CB -0.015 68.869 68.868 0.028 0.000 1.046 296 T HN 0.458 nan 8.240 nan 0.000 0.553 297 G N 0.741 109.551 108.800 0.018 0.000 2.356 297 G HA2 -0.006 3.954 3.960 0.000 0.000 0.296 297 G HA3 -0.006 3.954 3.960 0.000 0.000 0.296 297 G C 0.379 175.297 174.900 0.031 0.000 1.022 297 G CA -0.090 45.022 45.100 0.020 0.000 0.961 297 G HN 1.048 nan 8.290 nan 0.000 0.510 298 G N -1.474 107.346 108.800 0.032 0.000 2.491 298 G HA2 0.726 4.686 3.960 0.000 0.000 0.327 298 G HA3 0.726 4.686 3.960 0.000 0.000 0.327 298 G C -0.225 174.690 174.900 0.025 0.000 1.189 298 G CA 0.097 45.221 45.100 0.039 0.000 0.956 298 G HN 0.518 nan 8.290 nan 0.000 0.491 299 T N 0.261 114.829 114.554 0.023 0.000 2.794 299 T HA 0.425 4.775 4.350 0.000 0.000 0.280 299 T C 0.053 174.758 174.700 0.009 0.000 0.987 299 T CA -0.288 61.820 62.100 0.013 0.000 0.993 299 T CB 1.723 70.597 68.868 0.011 0.000 0.939 299 T HN 0.286 nan 8.240 nan 0.000 0.449 300 V N 4.620 124.535 119.914 0.002 0.000 2.530 300 V HA 0.287 4.407 4.120 0.000 0.000 0.282 300 V C 0.440 176.533 176.094 -0.002 0.000 1.048 300 V CA -0.517 61.782 62.300 -0.002 0.000 0.997 300 V CB 0.725 32.542 31.823 -0.010 0.000 0.987 300 V HN 0.781 nan 8.190 nan 0.000 0.477 301 I N 4.961 125.531 120.570 -0.001 0.000 2.268 301 I HA 0.201 4.371 4.170 0.000 0.000 0.290 301 I C 0.261 176.378 176.117 -0.002 0.000 1.125 301 I CA 0.078 61.377 61.300 -0.001 0.000 1.236 301 I CB 0.331 38.332 38.000 0.001 0.000 1.469 301 I HN 0.604 nan 8.210 nan 0.000 0.512 302 S N 3.725 119.423 115.700 -0.003 0.000 2.422 302 S HA 0.251 4.721 4.470 0.000 0.000 0.298 302 S C 0.901 175.500 174.600 -0.001 0.000 1.118 302 S CA -0.812 57.386 58.200 -0.003 0.000 1.083 302 S CB 1.884 65.081 63.200 -0.006 0.000 0.971 302 S HN 0.528 nan 8.310 nan 0.000 0.478 303 E N 2.060 122.260 120.200 0.001 0.000 2.273 303 E HA -0.201 4.149 4.350 0.000 0.000 0.198 303 E C 0.701 177.301 176.600 0.001 0.000 1.002 303 E CA 1.114 57.515 56.400 0.002 0.000 0.828 303 E CB 0.006 29.708 29.700 0.004 0.000 0.747 303 E HN 0.788 nan 8.360 nan 0.000 0.491 304 E N -0.398 119.802 120.200 0.000 0.000 2.485 304 E HA -0.029 4.321 4.350 0.000 0.000 0.194 304 E C 1.082 177.681 176.600 -0.001 0.000 1.098 304 E CA 0.259 56.659 56.400 0.000 0.000 0.878 304 E CB 0.191 29.890 29.700 -0.001 0.000 0.939 304 E HN 0.340 nan 8.360 nan 0.000 0.503 305 I N -1.352 119.217 120.570 -0.001 0.000 4.439 305 I HA 0.264 4.435 4.170 0.000 0.000 0.331 305 I C 1.026 177.142 176.117 -0.001 0.000 1.345 305 I CA -0.112 61.187 61.300 -0.001 0.000 1.193 305 I CB 1.216 39.215 38.000 -0.002 0.000 1.221 305 I HN 0.116 nan 8.210 nan 0.000 0.429 306 G N 2.361 111.161 108.800 -0.000 0.000 2.167 306 G HA2 -0.183 3.777 3.960 0.000 0.000 0.194 306 G HA3 -0.183 3.777 3.960 0.000 0.000 0.194 306 G C -0.077 174.823 174.900 -0.000 0.000 1.027 306 G CA -0.359 44.741 45.100 -0.000 0.000 0.717 306 G HN 0.259 nan 8.290 nan 0.000 0.501 307 M N 0.484 120.084 119.600 -0.000 0.000 2.181 307 M HA 0.644 5.124 4.480 0.000 0.000 0.323 307 M C -0.047 176.253 176.300 -0.000 0.000 1.004 307 M CA -0.693 54.606 55.300 -0.001 0.000 0.941 307 M CB 1.585 34.184 32.600 -0.002 0.000 1.579 307 M HN 0.164 nan 8.290 nan 0.000 0.427 308 E N 2.228 122.428 120.200 -0.001 0.000 2.312 308 E HA 0.338 4.688 4.350 0.000 0.000 0.259 308 E C 0.324 176.923 176.600 -0.002 0.000 1.122 308 E CA -0.642 55.758 56.400 -0.000 0.000 0.922 308 E CB 1.438 31.138 29.700 -0.000 0.000 1.109 308 E HN 0.697 nan 8.360 nan 0.000 0.442 309 L N 0.880 122.103 121.223 -0.001 0.000 2.478 309 L HA -0.068 4.272 4.340 0.000 0.000 0.223 309 L C 1.523 178.389 176.870 -0.007 0.000 1.140 309 L CA 0.658 55.496 54.840 -0.003 0.000 0.842 309 L CB -0.345 41.714 42.059 0.001 0.000 0.953 309 L HN 0.511 nan 8.230 nan 0.000 0.452 310 E N 1.085 121.282 120.200 -0.005 0.000 2.204 310 E HA -0.127 4.223 4.350 0.000 0.000 0.194 310 E C 0.324 176.918 176.600 -0.010 0.000 0.989 310 E CA 0.931 57.327 56.400 -0.007 0.000 0.824 310 E CB 0.010 29.707 29.700 -0.005 0.000 0.756 310 E HN 0.376 nan 8.360 nan 0.000 0.477 311 K N 0.548 120.943 120.400 -0.009 0.000 2.385 311 K HA 0.587 4.907 4.320 0.000 0.000 0.229 311 K C -1.042 175.550 176.600 -0.013 0.000 1.089 311 K CA -0.233 56.048 56.287 -0.011 0.000 1.060 311 K CB 1.463 33.959 32.500 -0.008 0.000 1.698 311 K HN -0.039 nan 8.250 nan 0.000 0.469 312 A N 1.263 124.072 122.820 -0.019 0.000 2.466 312 A HA 0.472 4.792 4.320 0.000 0.000 0.284 312 A C -0.247 177.313 177.584 -0.039 0.000 1.049 312 A CA -0.801 51.222 52.037 -0.024 0.000 0.760 312 A CB 0.731 19.719 19.000 -0.020 0.000 1.274 312 A HN 0.423 nan 8.150 nan 0.000 0.412 313 T N 0.219 114.748 114.554 -0.042 0.000 2.923 313 T HA 0.573 4.923 4.350 0.000 0.000 0.281 313 T C 1.430 176.077 174.700 -0.088 0.000 0.995 313 T CA -0.668 61.392 62.100 -0.066 0.000 0.985 313 T CB 0.461 69.298 68.868 -0.052 0.000 1.114 313 T HN 0.383 nan 8.240 nan 0.000 0.548 314 L N 0.061 121.197 121.223 -0.146 0.000 2.051 314 L HA -0.184 4.156 4.340 0.000 0.000 0.214 314 L C 2.949 179.784 176.870 -0.058 0.000 1.076 314 L CA 1.936 56.642 54.840 -0.225 0.000 0.758 314 L CB -0.734 41.128 42.059 -0.328 0.000 0.890 314 L HN 0.867 nan 8.230 nan 0.000 0.433 315 E N -0.154 120.037 120.200 -0.015 0.000 2.339 315 E HA -0.268 4.082 4.350 0.000 0.000 0.201 315 E C 1.352 177.970 176.600 0.030 0.000 1.015 315 E CA 1.290 57.705 56.400 0.026 0.000 0.841 315 E CB 0.089 29.796 29.700 0.012 0.000 0.754 315 E HN 0.522 nan 8.360 nan 0.000 0.508 316 D N -0.456 119.952 120.400 0.013 0.000 2.240 316 D HA -0.033 4.607 4.640 0.000 0.000 0.206 316 D C 0.156 176.481 176.300 0.041 0.000 0.963 316 D CA 0.126 54.137 54.000 0.018 0.000 0.863 316 D CB 0.133 40.934 40.800 0.001 0.000 0.973 316 D HN 0.096 nan 8.370 nan 0.000 0.501 317 L N 1.568 122.824 121.223 0.055 0.000 2.453 317 L HA 0.219 4.559 4.340 0.000 0.000 0.272 317 L C 1.519 178.483 176.870 0.157 0.000 1.182 317 L CA 0.081 54.986 54.840 0.109 0.000 0.858 317 L CB 0.291 42.432 42.059 0.136 0.000 1.120 317 L HN -0.125 nan 8.230 nan 0.000 0.474 318 G N 2.585 111.456 108.800 0.119 0.000 2.683 318 G HA2 0.343 4.303 3.960 0.000 0.000 0.260 318 G HA3 0.343 4.303 3.960 0.000 0.000 0.260 318 G C -0.657 174.301 174.900 0.096 0.000 1.238 318 G CA -0.236 44.919 45.100 0.091 0.000 0.934 318 G HN 0.613 nan 8.290 nan 0.000 0.534 319 Q N -1.614 118.201 119.800 0.024 0.000 2.378 319 Q HA 0.530 4.870 4.340 0.000 0.000 0.262 319 Q C -1.204 174.757 176.000 -0.066 0.000 0.978 319 Q CA -0.652 55.113 55.803 -0.064 0.000 0.918 319 Q CB 1.841 30.499 28.738 -0.134 0.000 1.415 319 Q HN 0.967 nan 8.270 nan 0.000 0.409 320 A N 2.667 125.437 122.820 -0.083 0.000 2.556 320 A HA 0.490 4.810 4.320 0.000 0.000 0.294 320 A C -0.473 177.064 177.584 -0.078 0.000 1.091 320 A CA -0.598 51.402 52.037 -0.061 0.000 0.704 320 A CB 1.803 20.784 19.000 -0.031 0.000 1.300 320 A HN 0.793 nan 8.150 nan 0.000 0.406 321 K N -0.666 119.697 120.400 -0.062 0.000 2.366 321 K HA 0.111 4.431 4.320 0.000 0.000 0.198 321 K C 0.470 177.037 176.600 -0.054 0.000 1.044 321 K CA 0.933 57.182 56.287 -0.063 0.000 0.973 321 K CB 0.139 32.608 32.500 -0.050 0.000 0.767 321 K HN 0.572 nan 8.250 nan 0.000 0.475 322 R N -0.716 119.755 120.500 -0.047 0.000 2.664 322 R HA 0.238 4.578 4.340 0.000 0.000 0.266 322 R C -2.014 174.261 176.300 -0.040 0.000 1.046 322 R CA -0.668 55.407 56.100 -0.041 0.000 0.885 322 R CB 2.101 32.380 30.300 -0.037 0.000 1.254 322 R HN -0.080 nan 8.270 nan 0.000 0.465 323 V N -0.696 119.195 119.914 -0.039 0.000 2.851 323 V HA 0.773 4.893 4.120 0.000 0.000 0.307 323 V C -1.362 174.705 176.094 -0.045 0.000 1.129 323 V CA -0.799 61.473 62.300 -0.047 0.000 0.932 323 V CB 2.087 33.885 31.823 -0.042 0.000 1.024 323 V HN 0.407 nan 8.190 nan 0.000 0.426 324 V N 5.664 125.541 119.914 -0.060 0.000 2.525 324 V HA 0.619 4.739 4.120 0.000 0.000 0.299 324 V C -0.238 175.821 176.094 -0.058 0.000 1.034 324 V CA -0.377 61.897 62.300 -0.044 0.000 0.863 324 V CB 1.711 33.507 31.823 -0.044 0.000 0.999 324 V HN 0.988 nan 8.190 nan 0.000 0.423 325 I N 1.611 122.175 120.570 -0.011 0.000 2.603 325 I HA 0.740 4.910 4.170 0.000 0.000 0.300 325 I C -0.801 175.368 176.117 0.087 0.000 1.017 325 I CA -0.561 60.740 61.300 0.002 0.000 1.098 325 I CB 2.388 40.400 38.000 0.019 0.000 1.279 325 I HN 0.405 nan 8.210 nan 0.000 0.437 326 N N 3.182 121.877 118.700 -0.009 0.000 2.741 326 N HA 0.310 5.050 4.740 0.000 0.000 0.310 326 N C 0.648 175.920 175.510 -0.397 0.000 1.295 326 N CA -0.780 52.248 53.050 -0.037 0.000 0.893 326 N CB 1.260 39.702 38.487 -0.076 0.000 1.247 326 N HN 0.667 nan 8.380 nan 0.000 0.596 327 K N -0.039 120.121 120.400 -0.401 0.000 2.127 327 K HA -0.240 4.080 4.320 0.000 0.000 0.212 327 K C -0.414 175.884 176.600 -0.502 0.000 1.050 327 K CA 2.609 58.530 56.287 -0.610 0.000 0.929 327 K CB -0.007 32.377 32.500 -0.193 0.000 0.715 327 K HN 0.701 nan 8.250 nan 0.000 0.457 328 D N -2.279 117.957 120.400 -0.273 0.000 2.615 328 D HA 0.089 4.729 4.640 0.000 0.000 0.274 328 D C -0.983 175.250 176.300 -0.112 0.000 1.512 328 D CA -0.432 53.470 54.000 -0.164 0.000 0.803 328 D CB 0.839 41.582 40.800 -0.096 0.000 1.182 328 D HN -0.075 nan 8.370 nan 0.000 0.473 329 T N -0.156 114.315 114.554 -0.139 0.000 2.921 329 T HA 0.598 4.948 4.350 0.000 0.000 0.297 329 T C -0.711 173.848 174.700 -0.235 0.000 1.013 329 T CA -0.564 61.441 62.100 -0.157 0.000 0.990 329 T CB 2.088 70.883 68.868 -0.122 0.000 1.023 329 T HN -0.145 nan 8.240 nan 0.000 0.447 330 T N 2.613 116.902 114.554 -0.443 0.000 2.770 330 T HA 0.642 4.992 4.350 0.000 0.000 0.283 330 T C -0.089 174.231 174.700 -0.634 0.000 0.988 330 T CA -0.545 61.191 62.100 -0.605 0.000 0.957 330 T CB 1.252 69.527 68.868 -0.988 0.000 0.930 330 T HN 0.720 nan 8.240 nan 0.000 0.443 331 T N 3.393 117.741 114.554 -0.344 0.000 2.841 331 T HA 0.660 5.010 4.350 0.000 0.000 0.285 331 T C -0.705 173.907 174.700 -0.147 0.000 0.991 331 T CA -0.741 61.219 62.100 -0.234 0.000 0.966 331 T CB 0.217 68.993 68.868 -0.153 0.000 0.962 331 T HN 0.465 nan 8.240 nan 0.000 0.438 332 I N 5.791 126.303 120.570 -0.096 0.000 2.330 332 I HA 0.455 4.625 4.170 0.000 0.000 0.289 332 I C -0.390 175.711 176.117 -0.027 0.000 1.001 332 I CA -0.812 60.465 61.300 -0.039 0.000 1.193 332 I CB 1.339 39.350 38.000 0.019 0.000 1.345 332 I HN 0.587 nan 8.210 nan 0.000 0.461 333 I N 5.955 126.506 120.570 -0.032 0.000 2.362 333 I HA 0.280 4.450 4.170 0.000 0.000 0.289 333 I C -0.579 175.522 176.117 -0.028 0.000 0.994 333 I CA -0.498 60.784 61.300 -0.030 0.000 1.158 333 I CB 1.297 39.276 38.000 -0.036 0.000 1.315 333 I HN 0.553 nan 8.210 nan 0.000 0.451 334 D N 5.091 125.477 120.400 -0.022 0.000 4.201 334 D HA -0.121 4.519 4.640 0.000 0.000 0.238 334 D C -0.103 176.183 176.300 -0.023 0.000 1.070 334 D CA 0.880 54.867 54.000 -0.022 0.000 1.208 334 D CB -0.084 40.700 40.800 -0.027 0.000 0.825 334 D HN 0.810 nan 8.370 nan 0.000 0.404 335 G N 1.749 110.541 108.800 -0.014 0.000 2.338 335 G HA2 0.468 4.428 3.960 0.000 0.000 0.298 335 G HA3 0.468 4.428 3.960 0.000 0.000 0.298 335 G C 1.406 176.297 174.900 -0.015 0.000 1.140 335 G CA -0.324 44.769 45.100 -0.012 0.000 0.860 335 G HN 0.390 nan 8.290 nan 0.000 0.470 336 V N 2.725 122.626 119.914 -0.021 0.000 2.759 336 V HA -0.009 4.111 4.120 0.000 0.000 0.256 336 V C 2.168 178.257 176.094 -0.008 0.000 1.080 336 V CA 0.868 63.156 62.300 -0.020 0.000 1.101 336 V CB -1.349 30.455 31.823 -0.031 0.000 0.698 336 V HN 0.792 nan 8.190 nan 0.000 0.477 337 G N 1.334 110.133 108.800 -0.002 0.000 2.138 337 G HA2 0.012 3.972 3.960 0.000 0.000 0.244 337 G HA3 0.012 3.972 3.960 0.000 0.000 0.244 337 G C 0.003 174.903 174.900 0.000 0.000 1.166 337 G CA -0.066 45.036 45.100 0.003 0.000 0.902 337 G HN 0.571 nan 8.290 nan 0.000 0.460 338 E N 1.706 121.907 120.200 0.001 0.000 2.374 338 E HA 0.070 4.420 4.350 0.000 0.000 0.260 338 E C 0.841 177.440 176.600 -0.001 0.000 1.101 338 E CA -0.448 55.951 56.400 -0.001 0.000 0.907 338 E CB 1.232 30.932 29.700 0.000 0.000 1.014 338 E HN 0.613 nan 8.360 nan 0.000 0.427 339 E N 1.082 121.280 120.200 -0.002 0.000 2.208 339 E HA -0.177 4.173 4.350 0.000 0.000 0.193 339 E C 1.868 178.467 176.600 -0.002 0.000 0.988 339 E CA 0.773 57.171 56.400 -0.003 0.000 0.828 339 E CB -0.073 29.625 29.700 -0.003 0.000 0.763 339 E HN 0.585 nan 8.360 nan 0.000 0.478 340 A N 2.106 124.925 122.820 -0.002 0.000 1.884 340 A HA -0.241 4.079 4.320 0.000 0.000 0.219 340 A C 2.468 180.051 177.584 -0.002 0.000 1.197 340 A CA 2.370 54.406 52.037 -0.002 0.000 0.637 340 A CB -0.711 18.288 19.000 -0.001 0.000 0.827 340 A HN 0.312 nan 8.150 nan 0.000 0.450 341 A N -0.594 122.225 122.820 -0.001 0.000 1.872 341 A HA 0.008 4.328 4.320 0.000 0.000 0.214 341 A C 2.153 179.735 177.584 -0.002 0.000 1.187 341 A CA 1.449 53.485 52.037 -0.001 0.000 0.614 341 A CB -0.600 18.400 19.000 0.000 0.000 0.826 341 A HN 0.481 nan 8.150 nan 0.000 0.442 342 I N -0.784 119.785 120.570 -0.002 0.000 2.286 342 I HA -0.251 3.919 4.170 0.000 0.000 0.248 342 I C 2.758 178.873 176.117 -0.004 0.000 1.115 342 I CA 1.252 62.551 61.300 -0.002 0.000 1.392 342 I CB -0.162 37.837 38.000 -0.001 0.000 1.065 342 I HN 0.266 nan 8.210 nan 0.000 0.418 343 Q N 0.764 120.562 119.800 -0.004 0.000 2.049 343 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 343 Q C 2.285 178.282 176.000 -0.005 0.000 0.971 343 Q CA 1.801 57.601 55.803 -0.005 0.000 0.833 343 Q CB -1.028 27.708 28.738 -0.004 0.000 0.896 343 Q HN 0.499 nan 8.270 nan 0.000 0.434 344 G N 0.260 109.057 108.800 -0.005 0.000 2.469 344 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 344 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 344 G C 1.646 176.542 174.900 -0.007 0.000 1.150 344 G CA 1.238 46.335 45.100 -0.005 0.000 0.763 344 G HN 0.319 nan 8.290 nan 0.000 0.561 345 R N -0.019 120.476 120.500 -0.007 0.000 2.075 345 R HA 0.025 4.365 4.340 0.000 0.000 0.232 345 R C 2.646 178.939 176.300 -0.011 0.000 1.126 345 R CA 1.325 57.419 56.100 -0.009 0.000 0.963 345 R CB -0.658 29.637 30.300 -0.009 0.000 0.858 345 R HN 0.223 nan 8.270 nan 0.000 0.435 346 V N 0.829 120.737 119.914 -0.009 0.000 2.407 346 V HA -0.205 3.915 4.120 0.000 0.000 0.248 346 V C 2.342 178.429 176.094 -0.011 0.000 1.055 346 V CA 1.883 64.177 62.300 -0.010 0.000 1.049 346 V CB -0.942 30.876 31.823 -0.009 0.000 0.662 346 V HN 0.529 nan 8.190 nan 0.000 0.455 347 A N -0.917 121.898 122.820 -0.009 0.000 1.972 347 A HA -0.256 4.064 4.320 0.000 0.000 0.219 347 A C 2.212 179.791 177.584 -0.010 0.000 1.169 347 A CA 1.789 53.821 52.037 -0.009 0.000 0.635 347 A CB -0.385 18.611 19.000 -0.007 0.000 0.810 347 A HN 0.625 nan 8.150 nan 0.000 0.446 348 Q N -0.474 119.320 119.800 -0.011 0.000 1.990 348 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 348 Q C 2.082 178.074 176.000 -0.014 0.000 0.980 348 Q CA 1.612 57.407 55.803 -0.012 0.000 0.832 348 Q CB -0.296 28.434 28.738 -0.012 0.000 0.897 348 Q HN 0.723 nan 8.270 nan 0.000 0.427 349 I N 0.250 120.810 120.570 -0.017 0.000 2.286 349 I HA -0.280 3.890 4.170 0.000 0.000 0.248 349 I C 2.465 178.570 176.117 -0.019 0.000 1.115 349 I CA 0.859 62.147 61.300 -0.020 0.000 1.392 349 I CB -0.261 37.725 38.000 -0.023 0.000 1.065 349 I HN 0.152 nan 8.210 nan 0.000 0.418 350 R N 0.999 121.490 120.500 -0.016 0.000 2.136 350 R HA -0.260 4.080 4.340 0.000 0.000 0.242 350 R C 2.363 178.654 176.300 -0.014 0.000 1.131 350 R CA 2.041 58.132 56.100 -0.015 0.000 0.937 350 R CB -0.387 29.906 30.300 -0.012 0.000 0.863 350 R HN 0.382 nan 8.270 nan 0.000 0.435 351 Q N -0.408 119.385 119.800 -0.012 0.000 2.135 351 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 351 Q C 2.121 178.114 176.000 -0.012 0.000 0.981 351 Q CA 1.620 57.416 55.803 -0.011 0.000 0.856 351 Q CB -0.011 28.722 28.738 -0.009 0.000 0.902 351 Q HN 0.533 nan 8.270 nan 0.000 0.425 352 Q N 0.103 119.894 119.800 -0.015 0.000 2.234 352 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 352 Q C 2.025 178.015 176.000 -0.017 0.000 0.980 352 Q CA 1.030 56.823 55.803 -0.017 0.000 0.869 352 Q CB -0.245 28.481 28.738 -0.021 0.000 0.912 352 Q HN 0.507 nan 8.270 nan 0.000 0.436 353 I N 1.199 121.758 120.570 -0.018 0.000 2.493 353 I HA -0.223 3.947 4.170 0.000 0.000 0.254 353 I C 1.993 178.102 176.117 -0.012 0.000 1.160 353 I CA 0.783 62.072 61.300 -0.018 0.000 1.445 353 I CB -0.279 37.709 38.000 -0.020 0.000 1.086 353 I HN 0.066 nan 8.210 nan 0.000 0.433 354 E N 1.540 121.734 120.200 -0.010 0.000 2.072 354 E HA -0.164 4.186 4.350 0.000 0.000 0.190 354 E C 1.208 177.804 176.600 -0.005 0.000 0.982 354 E CA 1.042 57.438 56.400 -0.007 0.000 0.803 354 E CB -0.524 29.173 29.700 -0.006 0.000 0.755 354 E HN 0.607 nan 8.360 nan 0.000 0.453 355 E N 1.136 121.332 120.200 -0.006 0.000 2.303 355 E HA 0.341 4.691 4.350 0.000 0.000 0.211 355 E C -0.331 176.267 176.600 -0.004 0.000 1.223 355 E CA -0.166 56.231 56.400 -0.004 0.000 1.344 355 E CB 0.247 29.944 29.700 -0.005 0.000 1.299 355 E HN 0.090 nan 8.360 nan 0.000 0.441 356 A N 0.938 123.756 122.820 -0.004 0.000 2.290 356 A HA 0.337 4.657 4.320 0.000 0.000 0.310 356 A C 1.003 178.589 177.584 0.004 0.000 1.202 356 A CA -0.622 51.414 52.037 -0.001 0.000 0.837 356 A CB 0.507 19.503 19.000 -0.006 0.000 1.139 356 A HN 0.247 nan 8.150 nan 0.000 0.509 357 T N -1.162 113.398 114.554 0.010 0.000 2.985 357 T HA 0.298 4.648 4.350 0.000 0.000 0.254 357 T C 0.742 175.454 174.700 0.019 0.000 1.021 357 T CA 0.582 62.690 62.100 0.012 0.000 0.957 357 T CB -0.075 68.799 68.868 0.010 0.000 1.047 357 T HN 0.759 nan 8.240 nan 0.000 0.511 358 S N -0.309 115.408 115.700 0.028 0.000 2.600 358 S HA 0.406 4.876 4.470 0.000 0.000 0.300 358 S C 0.012 174.641 174.600 0.048 0.000 1.087 358 S CA -0.637 57.590 58.200 0.044 0.000 0.965 358 S CB 1.738 64.977 63.200 0.064 0.000 1.089 358 S HN 0.078 nan 8.310 nan 0.000 0.496 359 D N 0.884 121.321 120.400 0.062 0.000 2.162 359 D HA -0.046 4.594 4.640 0.000 0.000 0.203 359 D C 1.239 177.582 176.300 0.071 0.000 0.967 359 D CA 1.071 55.104 54.000 0.055 0.000 0.840 359 D CB -0.139 40.694 40.800 0.054 0.000 0.972 359 D HN 0.712 nan 8.370 nan 0.000 0.482 360 Y N 2.067 122.365 120.300 -0.003 0.000 2.274 360 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 360 Y C 1.746 177.638 175.900 -0.014 0.000 1.145 360 Y CA 1.380 59.478 58.100 -0.005 0.000 1.203 360 Y CB 0.095 38.555 38.460 -0.001 0.000 0.984 360 Y HN -0.129 nan 8.280 nan 0.000 0.533 361 D N -0.459 119.989 120.400 0.080 0.000 2.312 361 D HA -0.113 4.527 4.640 0.000 0.000 0.211 361 D C 1.974 178.236 176.300 -0.064 0.000 0.964 361 D CA 0.661 54.661 54.000 -0.000 0.000 0.877 361 D CB 0.013 40.838 40.800 0.040 0.000 0.924 361 D HN 0.421 nan 8.370 nan 0.000 0.515 362 R N 0.901 121.368 120.500 -0.056 0.000 2.054 362 R HA -0.077 4.263 4.340 0.000 0.000 0.223 362 R C 2.333 178.574 176.300 -0.098 0.000 1.176 362 R CA 0.929 56.993 56.100 -0.059 0.000 0.934 362 R CB 0.078 30.360 30.300 -0.029 0.000 0.828 362 R HN 0.095 nan 8.270 nan 0.000 0.441 363 E N 0.945 121.074 120.200 -0.119 0.000 2.147 363 E HA -0.258 4.092 4.350 0.000 0.000 0.199 363 E C 1.661 178.156 176.600 -0.175 0.000 1.005 363 E CA 1.073 57.394 56.400 -0.131 0.000 0.810 363 E CB -0.214 29.410 29.700 -0.128 0.000 0.736 363 E HN 0.164 nan 8.360 nan 0.000 0.460 364 K N 0.751 120.985 120.400 -0.276 0.000 2.209 364 K HA -0.008 4.312 4.320 0.000 0.000 0.204 364 K C 2.285 178.792 176.600 -0.157 0.000 1.048 364 K CA 0.672 56.797 56.287 -0.271 0.000 0.940 364 K CB -0.240 32.026 32.500 -0.390 0.000 0.729 364 K HN 0.291 nan 8.250 nan 0.000 0.451 365 L N -0.052 121.098 121.223 -0.122 0.000 2.249 365 L HA -0.048 4.292 4.340 0.000 0.000 0.207 365 L C 2.151 178.984 176.870 -0.062 0.000 1.090 365 L CA 0.672 55.464 54.840 -0.080 0.000 0.802 365 L CB -0.194 41.828 42.059 -0.062 0.000 0.947 365 L HN 0.100 nan 8.230 nan 0.000 0.453 366 Q N -0.035 119.727 119.800 -0.064 0.000 2.311 366 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 366 Q C 1.817 177.791 176.000 -0.043 0.000 0.954 366 Q CA 0.780 56.555 55.803 -0.047 0.000 0.885 366 Q CB 0.215 28.928 28.738 -0.041 0.000 0.963 366 Q HN 0.435 nan 8.270 nan 0.000 0.471 367 E N 0.007 120.173 120.200 -0.056 0.000 2.274 367 E HA -0.092 4.258 4.350 0.000 0.000 0.194 367 E C 1.789 178.370 176.600 -0.033 0.000 0.996 367 E CA 0.401 56.776 56.400 -0.042 0.000 0.840 367 E CB 0.206 29.874 29.700 -0.053 0.000 0.772 367 E HN 0.172 nan 8.360 nan 0.000 0.491 368 R N 0.288 120.762 120.500 -0.043 0.000 2.080 368 R HA -0.067 4.273 4.340 0.000 0.000 0.222 368 R C 2.608 178.893 176.300 -0.024 0.000 1.107 368 R CA 1.201 57.281 56.100 -0.035 0.000 0.980 368 R CB -0.190 30.082 30.300 -0.047 0.000 0.879 368 R HN 0.182 nan 8.270 nan 0.000 0.439 369 V N -1.202 118.697 119.914 -0.026 0.000 2.490 369 V HA -0.139 3.981 4.120 0.000 0.000 0.250 369 V C 2.143 178.229 176.094 -0.013 0.000 1.061 369 V CA 1.810 64.099 62.300 -0.019 0.000 1.064 369 V CB -0.878 30.933 31.823 -0.020 0.000 0.670 369 V HN 0.243 nan 8.190 nan 0.000 0.461 370 A N 0.794 123.606 122.820 -0.014 0.000 1.825 370 A HA -0.162 4.158 4.320 0.000 0.000 0.214 370 A C 2.297 179.880 177.584 -0.001 0.000 1.206 370 A CA 2.154 54.186 52.037 -0.008 0.000 0.609 370 A CB -0.845 18.150 19.000 -0.009 0.000 0.851 370 A HN 0.531 nan 8.150 nan 0.000 0.445 371 K N -1.174 119.229 120.400 0.004 0.000 2.107 371 K HA -0.220 4.100 4.320 0.000 0.000 0.211 371 K C 1.878 178.487 176.600 0.015 0.000 1.049 371 K CA 1.847 58.145 56.287 0.018 0.000 0.927 371 K CB -0.347 32.174 32.500 0.034 0.000 0.714 371 K HN 0.372 nan 8.250 nan 0.000 0.452 372 L N -0.237 120.991 121.223 0.008 0.000 2.084 372 L HA 0.033 4.373 4.340 0.000 0.000 0.202 372 L C 2.014 178.885 176.870 0.002 0.000 1.074 372 L CA 1.805 56.648 54.840 0.006 0.000 0.757 372 L CB -0.593 41.466 42.059 0.000 0.000 0.918 372 L HN 0.118 nan 8.230 nan 0.000 0.444 373 A N -1.129 121.690 122.820 -0.002 0.000 2.072 373 A HA 0.141 4.461 4.320 0.000 0.000 0.216 373 A C 2.190 179.772 177.584 -0.003 0.000 1.156 373 A CA 0.931 52.966 52.037 -0.003 0.000 0.701 373 A CB -1.129 17.867 19.000 -0.006 0.000 0.816 373 A HN 0.488 nan 8.150 nan 0.000 0.458 374 G N -0.540 108.259 108.800 -0.002 0.000 2.403 374 G HA2 0.365 4.325 3.960 0.000 0.000 0.216 374 G HA3 0.365 4.325 3.960 0.000 0.000 0.216 374 G C 1.095 175.993 174.900 -0.003 0.000 1.154 374 G CA 0.708 45.806 45.100 -0.003 0.000 0.784 374 G HN 1.700 nan 8.290 nan 0.000 0.538 375 G N -1.941 106.858 108.800 -0.001 0.000 2.795 375 G HA2 0.084 4.044 3.960 0.000 0.000 0.664 375 G HA3 0.084 4.044 3.960 0.000 0.000 0.664 375 G C -0.819 174.076 174.900 -0.007 0.000 1.381 375 G CA -0.402 44.695 45.100 -0.004 0.000 0.853 375 G HN 0.986 nan 8.290 nan 0.000 0.545 376 V N 0.426 120.333 119.914 -0.011 0.000 2.531 376 V HA 0.747 4.867 4.120 0.000 0.000 0.301 376 V C 0.696 176.779 176.094 -0.019 0.000 1.034 376 V CA -0.083 62.207 62.300 -0.017 0.000 0.865 376 V CB 1.447 33.258 31.823 -0.021 0.000 0.995 376 V HN 2.093 nan 8.190 nan 0.000 0.424 377 A N 4.721 127.528 122.820 -0.021 0.000 2.252 377 A HA 0.742 5.062 4.320 0.000 0.000 0.309 377 A C -0.198 177.371 177.584 -0.025 0.000 1.285 377 A CA -0.426 51.599 52.037 -0.021 0.000 0.900 377 A CB 0.941 19.930 19.000 -0.019 0.000 1.157 377 A HN 1.387 nan 8.150 nan 0.000 0.536 378 V N 2.195 122.095 119.914 -0.023 0.000 2.472 378 V HA 0.755 4.875 4.120 0.000 0.000 0.290 378 V C -0.335 175.745 176.094 -0.023 0.000 1.037 378 V CA -0.697 61.587 62.300 -0.026 0.000 0.908 378 V CB 1.047 32.855 31.823 -0.025 0.000 0.985 378 V HN 0.641 nan 8.190 nan 0.000 0.454 379 I N 4.760 125.315 120.570 -0.025 0.000 2.404 379 I HA 0.504 4.674 4.170 0.000 0.000 0.293 379 I C 0.052 176.157 176.117 -0.020 0.000 0.992 379 I CA -0.654 60.633 61.300 -0.021 0.000 1.149 379 I CB 1.865 39.851 38.000 -0.023 0.000 1.315 379 I HN 0.657 nan 8.210 nan 0.000 0.446 380 K N 5.760 126.150 120.400 -0.017 0.000 2.265 380 K HA 0.474 4.794 4.320 0.000 0.000 0.267 380 K C -1.010 175.582 176.600 -0.013 0.000 0.994 380 K CA -0.693 55.585 56.287 -0.016 0.000 0.860 380 K CB 2.302 34.794 32.500 -0.015 0.000 1.099 380 K HN 0.283 nan 8.250 nan 0.000 0.448 381 V N 2.942 122.848 119.914 -0.013 0.000 2.389 381 V HA 0.217 4.337 4.120 0.000 0.000 0.264 381 V C 0.725 176.814 176.094 -0.009 0.000 1.049 381 V CA -0.503 61.791 62.300 -0.011 0.000 0.932 381 V CB 0.920 32.737 31.823 -0.010 0.000 1.011 381 V HN 0.908 nan 8.190 nan 0.000 0.475 382 G N 3.384 112.179 108.800 -0.008 0.000 2.437 382 G HA2 0.819 4.779 3.960 0.000 0.000 0.319 382 G HA3 0.819 4.779 3.960 0.000 0.000 0.319 382 G C -0.408 174.488 174.900 -0.006 0.000 1.158 382 G CA 0.214 45.310 45.100 -0.007 0.000 0.899 382 G HN 1.203 nan 8.290 nan 0.000 0.502 383 A N -0.655 122.162 122.820 -0.006 0.000 2.511 383 A HA 0.785 5.105 4.320 0.000 0.000 0.293 383 A C 0.754 178.336 177.584 -0.004 0.000 1.098 383 A CA 0.460 52.494 52.037 -0.005 0.000 0.643 383 A CB 0.258 19.255 19.000 -0.005 0.000 1.302 383 A HN 1.797 nan 8.150 nan 0.000 0.446 384 A N -0.534 122.284 122.820 -0.004 0.000 1.843 384 A HA 0.442 4.762 4.320 0.000 0.000 0.213 384 A C 1.399 178.981 177.584 -0.003 0.000 1.202 384 A CA 2.368 54.403 52.037 -0.004 0.000 0.607 384 A CB -0.687 18.311 19.000 -0.003 0.000 0.847 384 A HN 1.922 nan 8.150 nan 0.000 0.445 385 T N -2.321 112.231 114.554 -0.003 0.000 2.940 385 T HA 0.366 4.716 4.350 0.000 0.000 0.288 385 T C 0.777 175.475 174.700 -0.003 0.000 1.033 385 T CA 0.053 62.151 62.100 -0.003 0.000 1.033 385 T CB 1.612 70.479 68.868 -0.003 0.000 1.079 385 T HN 0.399 nan 8.240 nan 0.000 0.496 386 E N 1.153 121.351 120.200 -0.003 0.000 2.097 386 E HA -0.149 4.201 4.350 0.000 0.000 0.196 386 E C 1.906 178.505 176.600 -0.003 0.000 1.000 386 E CA 1.897 58.295 56.400 -0.003 0.000 0.804 386 E CB -0.137 29.561 29.700 -0.003 0.000 0.740 386 E HN 0.570 nan 8.360 nan 0.000 0.454 387 V N 0.723 120.636 119.914 -0.002 0.000 2.237 387 V HA -0.258 3.862 4.120 0.000 0.000 0.245 387 V C 2.279 178.372 176.094 -0.002 0.000 1.046 387 V CA 2.194 64.493 62.300 -0.002 0.000 1.007 387 V CB -0.738 31.084 31.823 -0.001 0.000 0.638 387 V HN 0.305 nan 8.190 nan 0.000 0.445 388 E N -0.491 119.708 120.200 -0.002 0.000 2.065 388 E HA -0.312 4.038 4.350 0.000 0.000 0.201 388 E C 2.253 178.851 176.600 -0.003 0.000 1.016 388 E CA 2.180 58.579 56.400 -0.002 0.000 0.818 388 E CB -0.201 29.497 29.700 -0.003 0.000 0.749 388 E HN 0.461 nan 8.360 nan 0.000 0.453 389 M N 0.400 119.998 119.600 -0.003 0.000 2.084 389 M HA -0.212 4.268 4.480 0.000 0.000 0.259 389 M C 1.882 178.180 176.300 -0.004 0.000 1.072 389 M CA 1.704 57.002 55.300 -0.004 0.000 1.107 389 M CB -0.168 32.429 32.600 -0.004 0.000 1.299 389 M HN -0.094 nan 8.290 nan 0.000 0.413 390 K N -0.409 119.989 120.400 -0.003 0.000 2.525 390 K HA -0.099 4.221 4.320 0.000 0.000 0.192 390 K C 1.748 178.348 176.600 -0.000 0.000 1.029 390 K CA 0.278 56.564 56.287 -0.002 0.000 1.029 390 K CB 0.113 32.612 32.500 -0.001 0.000 0.814 390 K HN 0.319 nan 8.250 nan 0.000 0.503 391 E N 1.446 121.645 120.200 -0.000 0.000 2.057 391 E HA -0.111 4.239 4.350 0.000 0.000 0.190 391 E C 1.691 178.291 176.600 0.000 0.000 0.969 391 E CA 0.973 57.373 56.400 0.001 0.000 0.812 391 E CB 0.240 29.940 29.700 -0.000 0.000 0.777 391 E HN 0.091 nan 8.360 nan 0.000 0.455 392 K N 1.144 121.543 120.400 -0.001 0.000 2.020 392 K HA -0.199 4.121 4.320 0.000 0.000 0.212 392 K C 2.311 178.909 176.600 -0.003 0.000 1.050 392 K CA 1.726 58.011 56.287 -0.002 0.000 0.929 392 K CB -0.165 32.333 32.500 -0.004 0.000 0.714 392 K HN -0.082 nan 8.250 nan 0.000 0.443 393 K N -0.002 120.395 120.400 -0.004 0.000 2.144 393 K HA -0.225 4.095 4.320 0.000 0.000 0.209 393 K C 1.860 178.458 176.600 -0.003 0.000 1.047 393 K CA 1.560 57.843 56.287 -0.006 0.000 0.927 393 K CB -0.164 32.332 32.500 -0.006 0.000 0.716 393 K HN 0.285 nan 8.250 nan 0.000 0.454 394 A N 0.898 123.719 122.820 0.002 0.000 1.897 394 A HA -0.106 4.214 4.320 0.000 0.000 0.215 394 A C 2.053 179.645 177.584 0.013 0.000 1.181 394 A CA 1.188 53.230 52.037 0.008 0.000 0.620 394 A CB -0.303 18.703 19.000 0.010 0.000 0.821 394 A HN 0.305 nan 8.150 nan 0.000 0.443 395 R N -0.692 119.813 120.500 0.009 0.000 2.148 395 R HA -0.003 4.337 4.340 0.000 0.000 0.223 395 R C 1.913 178.219 176.300 0.010 0.000 1.088 395 R CA 1.065 57.172 56.100 0.011 0.000 0.985 395 R CB -0.296 30.007 30.300 0.006 0.000 0.880 395 R HN 0.392 nan 8.270 nan 0.000 0.451 396 V N 0.974 120.889 119.914 0.002 0.000 2.307 396 V HA -0.231 3.889 4.120 0.000 0.000 0.245 396 V C 1.871 177.959 176.094 -0.011 0.000 1.045 396 V CA 1.831 64.127 62.300 -0.006 0.000 1.024 396 V CB -0.377 31.439 31.823 -0.011 0.000 0.651 396 V HN 0.318 nan 8.190 nan 0.000 0.449 397 E N -0.123 120.070 120.200 -0.013 0.000 2.118 397 E HA -0.241 4.109 4.350 0.000 0.000 0.195 397 E C 2.004 178.620 176.600 0.027 0.000 0.992 397 E CA 1.426 57.810 56.400 -0.027 0.000 0.804 397 E CB -0.170 29.517 29.700 -0.022 0.000 0.741 397 E HN 0.587 nan 8.360 nan 0.000 0.458 398 D N 0.145 120.581 120.400 0.059 0.000 2.097 398 D HA -0.158 4.482 4.640 0.000 0.000 0.195 398 D C 1.906 178.261 176.300 0.092 0.000 0.989 398 D CA 1.400 55.458 54.000 0.097 0.000 0.827 398 D CB -0.201 40.631 40.800 0.054 0.000 0.966 398 D HN 0.177 nan 8.370 nan 0.000 0.456 399 A N 0.940 123.787 122.820 0.046 0.000 1.855 399 A HA -0.135 4.185 4.320 0.000 0.000 0.215 399 A C 2.334 179.941 177.584 0.037 0.000 1.191 399 A CA 1.052 53.110 52.037 0.035 0.000 0.613 399 A CB -1.025 17.984 19.000 0.016 0.000 0.829 399 A HN 0.242 nan 8.150 nan 0.000 0.442 400 L N -1.004 120.223 121.223 0.008 0.000 2.054 400 L HA -0.329 4.011 4.340 0.000 0.000 0.220 400 L C 2.615 179.490 176.870 0.007 0.000 1.081 400 L CA 2.420 57.246 54.840 -0.023 0.000 0.780 400 L CB -0.448 41.562 42.059 -0.082 0.000 0.893 400 L HN 0.534 nan 8.230 nan 0.000 0.438 401 H N -0.784 118.283 119.070 -0.005 0.000 2.293 401 H HA -0.071 4.485 4.556 0.000 0.000 0.300 401 H C 2.145 177.473 175.328 -0.001 0.000 1.082 401 H CA 1.564 57.610 56.048 -0.004 0.000 1.308 401 H CB -0.405 29.354 29.762 -0.004 0.000 1.375 401 H HN 0.525 nan 8.280 nan 0.000 0.495 402 A N -0.102 122.803 122.820 0.142 0.000 2.019 402 A HA -0.120 4.200 4.320 0.000 0.000 0.219 402 A C 2.505 180.120 177.584 0.052 0.000 1.164 402 A CA 1.880 53.959 52.037 0.070 0.000 0.644 402 A CB -0.538 18.487 19.000 0.043 0.000 0.805 402 A HN 0.461 nan 8.150 nan 0.000 0.449 403 T N -0.985 113.598 114.554 0.049 0.000 2.894 403 T HA -0.033 4.317 4.350 0.000 0.000 0.258 403 T C 2.061 176.779 174.700 0.030 0.000 1.043 403 T CA 1.085 63.203 62.100 0.030 0.000 1.141 403 T CB -0.149 68.730 68.868 0.018 0.000 0.873 403 T HN 0.468 nan 8.240 nan 0.000 0.449 404 R N 0.880 121.403 120.500 0.038 0.000 2.105 404 R HA -0.001 4.339 4.340 0.000 0.000 0.239 404 R C 2.687 179.013 176.300 0.042 0.000 1.135 404 R CA 1.328 57.449 56.100 0.035 0.000 0.967 404 R CB -0.369 29.955 30.300 0.040 0.000 0.861 404 R HN 0.387 nan 8.270 nan 0.000 0.442 405 A N 0.543 123.396 122.820 0.055 0.000 1.897 405 A HA -0.052 4.269 4.320 0.000 0.000 0.215 405 A C 2.291 179.894 177.584 0.031 0.000 1.181 405 A CA 1.464 53.528 52.037 0.045 0.000 0.620 405 A CB -0.612 18.415 19.000 0.046 0.000 0.821 405 A HN 0.409 nan 8.150 nan 0.000 0.443 406 A N -0.399 122.438 122.820 0.028 0.000 1.902 406 A HA -0.008 4.312 4.320 0.000 0.000 0.217 406 A C 2.228 179.823 177.584 0.019 0.000 1.181 406 A CA 1.789 53.839 52.037 0.022 0.000 0.623 406 A CB -1.017 17.995 19.000 0.019 0.000 0.818 406 A HN 0.366 nan 8.150 nan 0.000 0.443 407 V N 0.167 120.092 119.914 0.019 0.000 2.231 407 V HA -0.348 3.772 4.120 0.000 0.000 0.248 407 V C 2.458 178.562 176.094 0.016 0.000 1.054 407 V CA 2.538 64.847 62.300 0.016 0.000 1.015 407 V CB -0.991 30.840 31.823 0.014 0.000 0.638 407 V HN 0.671 nan 8.190 nan 0.000 0.444 408 E N -0.284 119.928 120.200 0.019 0.000 2.049 408 E HA -0.236 4.114 4.350 0.000 0.000 0.198 408 E C 1.706 178.317 176.600 0.018 0.000 1.007 408 E CA 1.778 58.190 56.400 0.019 0.000 0.809 408 E CB -0.079 29.635 29.700 0.023 0.000 0.749 408 E HN 0.709 nan 8.360 nan 0.000 0.450 409 E N -0.967 119.243 120.200 0.018 0.000 2.715 409 E HA 0.249 4.599 4.350 0.000 0.000 0.224 409 E C 0.233 176.843 176.600 0.016 0.000 0.962 409 E CA 0.145 56.555 56.400 0.017 0.000 1.145 409 E CB 1.648 31.358 29.700 0.017 0.000 1.083 409 E HN 0.235 nan 8.360 nan 0.000 0.506 410 G N 1.472 110.282 108.800 0.016 0.000 2.728 410 G HA2 -0.209 3.751 3.960 0.000 0.000 0.294 410 G HA3 -0.209 3.751 3.960 0.000 0.000 0.294 410 G C -0.217 174.693 174.900 0.016 0.000 1.342 410 G CA -0.454 44.655 45.100 0.015 0.000 0.866 410 G HN 0.452 nan 8.290 nan 0.000 0.534 411 V N -2.214 117.709 119.914 0.016 0.000 2.919 411 V HA 0.995 5.115 4.120 0.000 0.000 0.316 411 V C 0.771 176.876 176.094 0.017 0.000 1.077 411 V CA 0.323 62.632 62.300 0.015 0.000 0.977 411 V CB 1.246 33.077 31.823 0.014 0.000 1.039 411 V HN 2.556 nan 8.190 nan 0.000 0.441 412 V N -0.751 119.173 119.914 0.017 0.000 3.112 412 V HA 0.991 5.111 4.120 0.000 0.000 0.310 412 V C 0.276 176.381 176.094 0.018 0.000 1.364 412 V CA -0.720 61.591 62.300 0.020 0.000 1.058 412 V CB 1.236 33.072 31.823 0.021 0.000 1.079 412 V HN 2.149 nan 8.190 nan 0.000 0.463 413 A N 0.399 123.233 122.820 0.023 0.000 2.522 413 A HA 0.540 4.860 4.320 0.000 0.000 0.256 413 A C 1.306 178.897 177.584 0.013 0.000 1.086 413 A CA 0.432 52.481 52.037 0.020 0.000 0.763 413 A CB -0.090 18.929 19.000 0.031 0.000 1.024 413 A HN 2.121 nan 8.150 nan 0.000 0.502 414 G N 1.873 110.674 108.800 0.002 0.000 3.026 414 G HA2 0.245 4.205 3.960 0.000 0.000 0.208 414 G HA3 0.245 4.205 3.960 0.000 0.000 0.208 414 G C 0.846 175.742 174.900 -0.007 0.000 1.169 414 G CA 0.690 45.788 45.100 -0.003 0.000 0.788 414 G HN 1.097 nan 8.290 nan 0.000 0.533 415 G N -0.852 107.946 108.800 -0.003 0.000 3.371 415 G HA2 0.413 4.373 3.960 0.000 0.000 0.248 415 G HA3 0.413 4.373 3.960 0.000 0.000 0.248 415 G C 1.223 176.133 174.900 0.016 0.000 1.161 415 G CA 0.296 45.393 45.100 -0.005 0.000 0.796 415 G HN 1.055 nan 8.290 nan 0.000 0.539 416 G N -0.461 108.350 108.800 0.018 0.000 2.454 416 G HA2 -0.407 3.553 3.960 0.000 0.000 0.225 416 G HA3 -0.407 3.553 3.960 0.000 0.000 0.225 416 G C 1.533 176.452 174.900 0.033 0.000 1.138 416 G CA 0.661 45.778 45.100 0.027 0.000 0.667 416 G HN 0.733 nan 8.290 nan 0.000 0.512 417 V N 1.735 121.672 119.914 0.037 0.000 2.265 417 V HA -0.276 3.844 4.120 0.000 0.000 0.260 417 V C 3.416 179.536 176.094 0.043 0.000 1.084 417 V CA 4.089 66.415 62.300 0.044 0.000 1.086 417 V CB -1.703 30.143 31.823 0.039 0.000 0.704 417 V HN 1.643 nan 8.190 nan 0.000 0.457 418 A N -0.312 122.529 122.820 0.035 0.000 1.884 418 A HA -0.217 4.103 4.320 0.000 0.000 0.219 418 A C 2.202 179.806 177.584 0.033 0.000 1.197 418 A CA 2.409 54.466 52.037 0.034 0.000 0.637 418 A CB -0.601 18.415 19.000 0.027 0.000 0.827 418 A HN 0.472 nan 8.150 nan 0.000 0.450 419 L N -0.638 120.603 121.223 0.030 0.000 2.046 419 L HA -0.147 4.193 4.340 0.000 0.000 0.208 419 L C 2.588 179.476 176.870 0.030 0.000 1.077 419 L CA 1.306 56.162 54.840 0.027 0.000 0.747 419 L CB -1.019 41.056 42.059 0.025 0.000 0.896 419 L HN 0.367 nan 8.230 nan 0.000 0.432 420 I N 0.130 120.722 120.570 0.036 0.000 2.264 420 I HA -0.326 3.844 4.170 0.000 0.000 0.248 420 I C 2.761 178.902 176.117 0.041 0.000 1.111 420 I CA 1.336 62.660 61.300 0.040 0.000 1.382 420 I CB -0.486 37.543 38.000 0.049 0.000 1.060 420 I HN 0.313 nan 8.210 nan 0.000 0.418 421 R N 0.996 121.523 120.500 0.045 0.000 2.062 421 R HA -0.136 4.204 4.340 0.000 0.000 0.231 421 R C 2.342 178.663 176.300 0.035 0.000 1.136 421 R CA 2.220 58.349 56.100 0.047 0.000 0.948 421 R CB -0.642 29.690 30.300 0.053 0.000 0.845 421 R HN 0.294 nan 8.270 nan 0.000 0.430 422 V N -1.026 118.906 119.914 0.030 0.000 2.490 422 V HA -0.077 4.043 4.120 0.000 0.000 0.250 422 V C 2.135 178.242 176.094 0.020 0.000 1.061 422 V CA 1.831 64.145 62.300 0.023 0.000 1.064 422 V CB -1.137 30.699 31.823 0.020 0.000 0.670 422 V HN 0.394 nan 8.190 nan 0.000 0.461 423 A N 1.325 124.158 122.820 0.022 0.000 1.897 423 A HA -0.112 4.208 4.320 0.000 0.000 0.215 423 A C 2.586 180.181 177.584 0.018 0.000 1.181 423 A CA 2.152 54.200 52.037 0.018 0.000 0.620 423 A CB -0.990 18.022 19.000 0.019 0.000 0.821 423 A HN 0.966 nan 8.150 nan 0.000 0.443 424 S N -0.325 115.388 115.700 0.022 0.000 2.474 424 S HA -0.097 4.373 4.470 0.000 0.000 0.235 424 S C 1.746 176.356 174.600 0.016 0.000 0.997 424 S CA 1.227 59.439 58.200 0.020 0.000 0.949 424 S CB -0.279 62.935 63.200 0.024 0.000 0.766 424 S HN 0.560 nan 8.310 nan 0.000 0.517 425 K N 0.859 121.269 120.400 0.017 0.000 2.007 425 K HA 0.046 4.366 4.320 0.000 0.000 0.206 425 K C 0.740 177.347 176.600 0.011 0.000 1.047 425 K CA 1.131 57.426 56.287 0.014 0.000 0.937 425 K CB -0.498 32.011 32.500 0.015 0.000 0.718 425 K HN 0.491 nan 8.250 nan 0.000 0.438 426 L N -0.436 120.794 121.223 0.011 0.000 2.934 426 L HA 0.336 4.676 4.340 0.000 0.000 0.233 426 L C 0.796 177.671 176.870 0.007 0.000 1.358 426 L CA -0.005 54.840 54.840 0.008 0.000 1.233 426 L CB 0.185 42.248 42.059 0.007 0.000 1.594 426 L HN -0.104 nan 8.230 nan 0.000 0.439 427 A N -1.402 121.423 122.820 0.007 0.000 2.379 427 A HA 0.194 4.514 4.320 0.000 0.000 0.236 427 A C 1.237 178.824 177.584 0.005 0.000 1.272 427 A CA 0.050 52.091 52.037 0.006 0.000 0.886 427 A CB -0.175 18.829 19.000 0.007 0.000 0.962 427 A HN 0.409 nan 8.150 nan 0.000 0.504 428 D N -0.860 119.542 120.400 0.004 0.000 2.366 428 D HA 0.098 4.738 4.640 0.000 0.000 0.205 428 D C 0.444 176.745 176.300 0.003 0.000 1.022 428 D CA -0.117 53.885 54.000 0.003 0.000 0.868 428 D CB 0.007 40.809 40.800 0.002 0.000 0.953 428 D HN 0.301 nan 8.370 nan 0.000 0.514 429 L N 2.105 123.330 121.223 0.003 0.000 2.615 429 L HA -0.043 4.297 4.340 0.000 0.000 0.284 429 L C 0.462 177.333 176.870 0.002 0.000 1.237 429 L CA 0.872 55.714 54.840 0.003 0.000 0.905 429 L CB 0.030 42.091 42.059 0.003 0.000 1.149 429 L HN -0.108 nan 8.230 nan 0.000 0.499 430 R N 2.954 123.455 120.500 0.002 0.000 2.930 430 R HA 0.768 5.108 4.340 0.000 0.000 0.257 430 R C -0.084 176.217 176.300 0.001 0.000 1.107 430 R CA -0.317 55.784 56.100 0.002 0.000 0.999 430 R CB 1.387 31.688 30.300 0.001 0.000 1.209 430 R HN 0.784 nan 8.270 nan 0.000 0.486 431 G N -0.127 108.674 108.800 0.001 0.000 3.252 431 G HA2 0.301 4.261 3.960 0.000 0.000 0.181 431 G HA3 0.301 4.261 3.960 0.000 0.000 0.181 431 G C -0.260 174.641 174.900 0.001 0.000 1.187 431 G CA -0.079 45.022 45.100 0.001 0.000 0.886 431 G HN 0.359 nan 8.290 nan 0.000 0.615 432 Q N -0.496 119.305 119.800 0.001 0.000 2.514 432 Q HA 0.191 4.531 4.340 0.000 0.000 0.208 432 Q C 1.081 177.082 176.000 0.001 0.000 0.938 432 Q CA -0.065 55.739 55.803 0.001 0.000 0.892 432 Q CB -0.191 28.547 28.738 0.001 0.000 1.050 432 Q HN 0.523 nan 8.270 nan 0.000 0.595 433 N N 1.935 120.636 118.700 0.001 0.000 2.458 433 N HA -0.088 4.652 4.740 0.000 0.000 0.258 433 N C 0.774 176.285 175.510 0.002 0.000 1.219 433 N CA 0.033 53.084 53.050 0.002 0.000 0.902 433 N CB 0.568 39.056 38.487 0.002 0.000 1.076 433 N HN 0.354 nan 8.380 nan 0.000 0.455 434 E N 2.274 122.475 120.200 0.002 0.000 2.401 434 E HA -0.242 4.108 4.350 0.000 0.000 0.199 434 E C 0.030 176.631 176.600 0.002 0.000 1.023 434 E CA 1.069 57.470 56.400 0.002 0.000 0.859 434 E CB 0.110 29.811 29.700 0.001 0.000 0.780 434 E HN 0.580 nan 8.360 nan 0.000 0.523 435 D N 1.345 121.746 120.400 0.002 0.000 2.144 435 D HA -0.130 4.510 4.640 0.000 0.000 0.200 435 D C 1.847 178.149 176.300 0.003 0.000 0.978 435 D CA 0.987 54.988 54.000 0.003 0.000 0.833 435 D CB -0.110 40.692 40.800 0.003 0.000 0.961 435 D HN 0.398 nan 8.370 nan 0.000 0.470 436 Q N 0.034 119.835 119.800 0.003 0.000 2.230 436 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 436 Q C 1.665 177.666 176.000 0.003 0.000 0.963 436 Q CA 0.460 56.265 55.803 0.003 0.000 0.866 436 Q CB 0.107 28.846 28.738 0.002 0.000 0.931 436 Q HN 0.206 nan 8.270 nan 0.000 0.452 437 N N 0.178 118.879 118.700 0.003 0.000 2.058 437 N HA -0.135 4.605 4.740 0.000 0.000 0.191 437 N C 1.875 177.387 175.510 0.003 0.000 1.037 437 N CA 1.135 54.186 53.050 0.003 0.000 0.848 437 N CB -0.451 38.037 38.487 0.002 0.000 1.021 437 N HN 0.027 nan 8.380 nan 0.000 0.422 438 V N 1.000 120.916 119.914 0.003 0.000 2.332 438 V HA -0.193 3.927 4.120 0.000 0.000 0.248 438 V C 2.445 178.542 176.094 0.004 0.000 1.055 438 V CA 2.051 64.353 62.300 0.004 0.000 1.038 438 V CB -1.394 30.431 31.823 0.004 0.000 0.651 438 V HN 0.364 nan 8.190 nan 0.000 0.450 439 G N 0.347 109.150 108.800 0.004 0.000 2.553 439 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 439 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 439 G C 1.543 176.446 174.900 0.004 0.000 1.195 439 G CA 1.518 46.621 45.100 0.005 0.000 0.779 439 G HN 0.510 nan 8.290 nan 0.000 0.577 440 I N 0.445 121.017 120.570 0.004 0.000 2.163 440 I HA -0.178 3.992 4.170 0.000 0.000 0.243 440 I C 2.863 178.983 176.117 0.005 0.000 1.085 440 I CA 1.443 62.746 61.300 0.004 0.000 1.347 440 I CB -0.219 37.783 38.000 0.003 0.000 1.044 440 I HN 0.103 nan 8.210 nan 0.000 0.408 441 K N 0.558 120.962 120.400 0.005 0.000 1.973 441 K HA -0.151 4.169 4.320 0.000 0.000 0.212 441 K C 2.150 178.754 176.600 0.007 0.000 1.047 441 K CA 1.610 57.900 56.287 0.006 0.000 0.937 441 K CB -0.593 31.910 32.500 0.005 0.000 0.721 441 K HN 0.085 nan 8.250 nan 0.000 0.440 442 V N 1.621 121.539 119.914 0.007 0.000 2.251 442 V HA -0.393 3.727 4.120 0.000 0.000 0.259 442 V C 2.425 178.524 176.094 0.009 0.000 1.078 442 V CA 2.433 64.738 62.300 0.008 0.000 1.072 442 V CB -0.858 30.970 31.823 0.007 0.000 0.681 442 V HN 0.520 nan 8.190 nan 0.000 0.454 443 A N -1.321 121.504 122.820 0.008 0.000 1.898 443 A HA -0.094 4.226 4.320 0.000 0.000 0.216 443 A C 2.191 179.781 177.584 0.010 0.000 1.181 443 A CA 1.773 53.816 52.037 0.009 0.000 0.620 443 A CB -0.438 18.566 19.000 0.007 0.000 0.819 443 A HN 0.502 nan 8.150 nan 0.000 0.442 444 L N -0.881 120.348 121.223 0.009 0.000 1.970 444 L HA -0.222 4.118 4.340 0.000 0.000 0.212 444 L C 2.879 179.756 176.870 0.012 0.000 1.071 444 L CA 2.098 56.944 54.840 0.010 0.000 0.751 444 L CB -0.476 41.589 42.059 0.009 0.000 0.889 444 L HN 0.504 nan 8.230 nan 0.000 0.432 445 R N 0.128 120.635 120.500 0.011 0.000 2.120 445 R HA -0.159 4.181 4.340 0.000 0.000 0.234 445 R C 2.187 178.495 176.300 0.013 0.000 1.123 445 R CA 1.229 57.336 56.100 0.011 0.000 0.975 445 R CB -0.162 30.144 30.300 0.009 0.000 0.866 445 R HN 0.366 nan 8.270 nan 0.000 0.446 446 A N 1.075 123.902 122.820 0.013 0.000 1.972 446 A HA -0.151 4.169 4.320 0.000 0.000 0.219 446 A C 2.094 179.688 177.584 0.017 0.000 1.169 446 A CA 1.520 53.566 52.037 0.015 0.000 0.635 446 A CB -0.386 18.622 19.000 0.015 0.000 0.810 446 A HN 0.398 nan 8.150 nan 0.000 0.446 447 M N -0.262 119.348 119.600 0.017 0.000 2.476 447 M HA -0.083 4.397 4.480 0.000 0.000 0.262 447 M C 1.222 177.535 176.300 0.022 0.000 1.079 447 M CA 1.057 56.368 55.300 0.019 0.000 1.104 447 M CB -0.420 32.191 32.600 0.019 0.000 1.409 447 M HN 0.467 nan 8.290 nan 0.000 0.467 448 E N 1.054 121.266 120.200 0.020 0.000 2.481 448 E HA 0.057 4.407 4.350 0.000 0.000 0.195 448 E C 2.074 178.687 176.600 0.022 0.000 1.047 448 E CA 0.508 56.922 56.400 0.023 0.000 0.867 448 E CB -0.095 29.617 29.700 0.020 0.000 0.858 448 E HN 0.502 nan 8.360 nan 0.000 0.513 449 A N 2.882 125.714 122.820 0.020 0.000 1.859 449 A HA -0.171 4.149 4.320 0.000 0.000 0.217 449 A C -0.156 177.440 177.584 0.020 0.000 1.198 449 A CA 1.552 53.600 52.037 0.018 0.000 0.629 449 A CB -1.535 17.475 19.000 0.017 0.000 0.830 449 A HN 0.167 nan 8.150 nan 0.000 0.446 450 P HA -0.119 nan 4.420 nan 0.000 0.214 450 P C 1.777 179.095 177.300 0.029 0.000 1.162 450 P CA 0.961 64.074 63.100 0.022 0.000 0.879 450 P CB -0.118 31.594 31.700 0.020 0.000 0.786 451 L N -0.461 120.783 121.223 0.035 0.000 1.990 451 L HA -0.200 4.141 4.340 0.000 0.000 0.213 451 L C 2.454 179.351 176.870 0.045 0.000 1.072 451 L CA 1.980 56.850 54.840 0.050 0.000 0.755 451 L CB -0.658 41.437 42.059 0.060 0.000 0.889 451 L HN -0.268 nan 8.230 nan 0.000 0.432 452 R N -1.018 119.501 120.500 0.032 0.000 2.117 452 R HA -0.243 4.097 4.340 0.000 0.000 0.243 452 R C 2.337 178.652 176.300 0.025 0.000 1.143 452 R CA 1.788 57.902 56.100 0.024 0.000 0.968 452 R CB -0.393 29.917 30.300 0.016 0.000 0.863 452 R HN 0.463 nan 8.270 nan 0.000 0.444 453 Q N 0.452 120.267 119.800 0.024 0.000 2.046 453 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 453 Q C 1.822 177.838 176.000 0.027 0.000 0.975 453 Q CA 1.574 57.389 55.803 0.022 0.000 0.836 453 Q CB -0.052 28.697 28.738 0.017 0.000 0.896 453 Q HN 0.270 nan 8.270 nan 0.000 0.428 454 I N -0.216 120.375 120.570 0.034 0.000 2.127 454 I HA -0.275 3.895 4.170 0.000 0.000 0.241 454 I C 2.191 178.343 176.117 0.058 0.000 1.075 454 I CA 1.156 62.479 61.300 0.038 0.000 1.334 454 I CB -1.162 36.862 38.000 0.040 0.000 1.040 454 I HN 0.114 nan 8.210 nan 0.000 0.405 455 V N 1.094 121.058 119.914 0.083 0.000 2.324 455 V HA -0.293 3.827 4.120 0.000 0.000 0.250 455 V C 2.584 178.711 176.094 0.054 0.000 1.060 455 V CA 1.987 64.346 62.300 0.097 0.000 1.042 455 V CB -0.669 31.182 31.823 0.047 0.000 0.650 455 V HN 0.349 nan 8.190 nan 0.000 0.450 456 L N 0.544 121.787 121.223 0.034 0.000 2.027 456 L HA -0.130 4.210 4.340 0.000 0.000 0.206 456 L C 2.230 179.112 176.870 0.021 0.000 1.074 456 L CA 1.984 56.837 54.840 0.021 0.000 0.745 456 L CB -0.837 41.232 42.059 0.016 0.000 0.898 456 L HN 0.306 nan 8.230 nan 0.000 0.433 457 N N -0.563 118.150 118.700 0.021 0.000 2.094 457 N HA -0.232 4.508 4.740 0.000 0.000 0.191 457 N C 1.828 177.348 175.510 0.017 0.000 1.023 457 N CA 1.910 54.969 53.050 0.016 0.000 0.857 457 N CB -1.126 37.369 38.487 0.013 0.000 1.013 457 N HN 0.447 nan 8.380 nan 0.000 0.426 458 C N -0.725 118.591 119.300 0.027 0.000 2.430 458 C HA 0.138 4.598 4.460 0.000 0.000 0.288 458 C C 1.849 176.857 174.990 0.029 0.000 1.448 458 C CA 0.609 59.645 59.018 0.029 0.000 1.784 458 C CB -1.448 26.325 27.740 0.054 0.000 1.776 458 C HN 0.695 nan 8.230 nan 0.000 0.547 459 G N 0.340 109.155 108.800 0.026 0.000 2.176 459 G HA2 -0.183 3.777 3.960 0.000 0.000 0.253 459 G HA3 -0.183 3.777 3.960 0.000 0.000 0.253 459 G C -0.007 174.905 174.900 0.021 0.000 0.979 459 G CA 0.398 45.510 45.100 0.020 0.000 0.641 459 G HN 0.584 nan 8.290 nan 0.000 0.530 460 E N 0.376 120.594 120.200 0.030 0.000 2.622 460 E HA 0.418 4.768 4.350 0.000 0.000 0.255 460 E C -0.074 176.525 176.600 -0.001 0.000 1.313 460 E CA -0.558 55.853 56.400 0.017 0.000 1.011 460 E CB 0.701 30.418 29.700 0.029 0.000 1.173 460 E HN 0.315 nan 8.360 nan 0.000 0.601 461 E N 1.163 121.348 120.200 -0.025 0.000 2.146 461 E HA 0.160 4.510 4.350 0.000 0.000 0.282 461 E C -1.834 174.740 176.600 -0.044 0.000 0.989 461 E CA -1.798 54.586 56.400 -0.028 0.000 0.799 461 E CB 1.519 31.201 29.700 -0.029 0.000 1.088 461 E HN 0.203 nan 8.360 nan 0.000 0.397 462 P HA -0.121 nan 4.420 nan 0.000 0.209 462 P C 1.465 178.748 177.300 -0.028 0.000 1.201 462 P CA 1.175 64.261 63.100 -0.023 0.000 0.911 462 P CB 0.071 31.768 31.700 -0.005 0.000 0.758 463 S N -0.103 115.587 115.700 -0.017 0.000 2.426 463 S HA -0.259 4.211 4.470 0.000 0.000 0.253 463 S C 2.064 176.650 174.600 -0.023 0.000 1.104 463 S CA 2.299 60.490 58.200 -0.015 0.000 1.158 463 S CB -2.126 61.067 63.200 -0.011 0.000 1.043 463 S HN -0.054 nan 8.310 nan 0.000 0.443 464 V N 1.365 121.259 119.914 -0.033 0.000 2.261 464 V HA -0.126 3.994 4.120 0.000 0.000 0.246 464 V C 2.670 178.733 176.094 -0.052 0.000 1.047 464 V CA 1.825 64.102 62.300 -0.039 0.000 1.015 464 V CB -0.723 31.079 31.823 -0.035 0.000 0.642 464 V HN 0.499 nan 8.190 nan 0.000 0.446 465 V N -0.010 119.843 119.914 -0.102 0.000 2.407 465 V HA -0.233 3.887 4.120 0.000 0.000 0.248 465 V C 2.594 178.670 176.094 -0.029 0.000 1.055 465 V CA 1.881 64.094 62.300 -0.145 0.000 1.049 465 V CB -0.862 30.695 31.823 -0.444 0.000 0.662 465 V HN 0.567 nan 8.190 nan 0.000 0.455 466 A N 0.743 123.551 122.820 -0.021 0.000 1.855 466 A HA -0.286 4.034 4.320 0.000 0.000 0.215 466 A C 2.057 179.650 177.584 0.015 0.000 1.191 466 A CA 2.243 54.287 52.037 0.012 0.000 0.613 466 A CB -0.918 18.087 19.000 0.008 0.000 0.829 466 A HN 0.670 nan 8.150 nan 0.000 0.442 467 N N -0.104 118.595 118.700 -0.002 0.000 2.061 467 N HA -0.215 4.525 4.740 0.000 0.000 0.193 467 N C 1.798 177.302 175.510 -0.010 0.000 1.030 467 N CA 3.341 56.388 53.050 -0.005 0.000 0.856 467 N CB -0.596 37.881 38.487 -0.015 0.000 1.023 467 N HN 0.492 nan 8.380 nan 0.000 0.424 468 T N -2.127 112.403 114.554 -0.040 0.000 2.867 468 T HA -0.036 4.314 4.350 0.000 0.000 0.268 468 T C 1.964 176.676 174.700 0.020 0.000 1.057 468 T CA 1.316 63.365 62.100 -0.085 0.000 1.136 468 T CB -0.813 67.878 68.868 -0.296 0.000 0.874 468 T HN 0.032 nan 8.240 nan 0.000 0.466 469 V N 1.979 121.935 119.914 0.070 0.000 2.332 469 V HA -0.142 3.978 4.120 0.000 0.000 0.248 469 V C 2.801 178.985 176.094 0.149 0.000 1.055 469 V CA 1.941 64.321 62.300 0.132 0.000 1.038 469 V CB -0.517 31.377 31.823 0.118 0.000 0.651 469 V HN 0.571 nan 8.190 nan 0.000 0.450 470 K N 0.150 120.602 120.400 0.087 0.000 2.283 470 K HA -0.055 4.265 4.320 0.000 0.000 0.202 470 K C 2.148 178.782 176.600 0.058 0.000 1.048 470 K CA 1.197 57.523 56.287 0.066 0.000 0.948 470 K CB -0.465 32.057 32.500 0.037 0.000 0.742 470 K HN 0.568 nan 8.250 nan 0.000 0.458 471 G N 1.529 110.361 108.800 0.054 0.000 2.471 471 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 471 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 471 G C 0.874 175.772 174.900 -0.004 0.000 1.125 471 G CA 0.690 45.798 45.100 0.013 0.000 0.775 471 G HN 0.357 nan 8.290 nan 0.000 0.548 472 G N -0.891 107.946 108.800 0.063 0.000 2.494 472 G HA2 0.486 4.446 3.960 0.000 0.000 0.270 472 G HA3 0.486 4.446 3.960 0.000 0.000 0.270 472 G C -0.762 174.156 174.900 0.030 0.000 1.423 472 G CA -0.371 44.725 45.100 -0.007 0.000 1.055 472 G HN 0.193 nan 8.290 nan 0.000 0.536 473 D N -2.289 118.135 120.400 0.039 0.000 2.596 473 D HA 0.478 5.118 4.640 0.000 0.000 0.262 473 D C 0.760 177.112 176.300 0.087 0.000 1.210 473 D CA 0.477 54.504 54.000 0.046 0.000 0.873 473 D CB 1.831 42.632 40.800 0.001 0.000 1.408 473 D HN 0.874 nan 8.370 nan 0.000 0.441 474 G N 1.379 110.218 108.800 0.065 0.000 2.622 474 G HA2 -0.313 3.647 3.960 0.000 0.000 0.307 474 G HA3 -0.313 3.647 3.960 0.000 0.000 0.307 474 G C 0.224 175.180 174.900 0.093 0.000 1.226 474 G CA 0.127 45.268 45.100 0.069 0.000 0.997 474 G HN 0.585 nan 8.290 nan 0.000 0.551 475 N N 0.489 119.250 118.700 0.101 0.000 2.451 475 N HA 0.198 4.938 4.740 0.000 0.000 0.264 475 N C -0.285 175.315 175.510 0.149 0.000 1.167 475 N CA -0.025 53.086 53.050 0.102 0.000 0.898 475 N CB 0.452 38.980 38.487 0.068 0.000 1.176 475 N HN 0.469 nan 8.380 nan 0.000 0.507 476 Y N 1.295 121.627 120.300 0.054 0.000 2.377 476 Y HA 0.447 4.997 4.550 0.000 0.000 0.330 476 Y C 0.724 176.690 175.900 0.111 0.000 1.108 476 Y CA -0.003 58.144 58.100 0.078 0.000 1.308 476 Y CB 0.448 38.946 38.460 0.063 0.000 1.216 476 Y HN 0.178 nan 8.280 nan 0.000 0.518 477 G N 3.867 112.463 108.800 -0.340 0.000 2.634 477 G HA2 0.303 4.263 3.960 0.000 0.000 0.309 477 G HA3 0.303 4.263 3.960 0.000 0.000 0.309 477 G C -2.517 172.302 174.900 -0.134 0.000 1.299 477 G CA -0.852 44.146 45.100 -0.171 0.000 0.798 477 G HN 0.558 nan 8.290 nan 0.000 0.490 478 Y N 1.261 121.467 120.300 -0.157 0.000 2.350 478 Y HA 0.665 5.215 4.550 0.000 0.000 0.338 478 Y C -0.625 175.137 175.900 -0.230 0.000 0.961 478 Y CA -1.751 56.174 58.100 -0.292 0.000 1.100 478 Y CB 1.948 40.259 38.460 -0.249 0.000 1.179 478 Y HN 0.472 nan 8.280 nan 0.000 0.454 479 N N 4.764 123.023 118.700 -0.735 0.000 2.527 479 N HA 0.284 5.024 4.740 0.000 0.000 0.236 479 N C 0.478 175.430 175.510 -0.930 0.000 0.999 479 N CA 0.426 53.123 53.050 -0.589 0.000 0.935 479 N CB 1.291 39.571 38.487 -0.344 0.000 1.132 479 N HN 0.864 nan 8.380 nan 0.000 0.511 480 A N 3.766 126.117 122.820 -0.782 0.000 1.986 480 A HA -0.128 4.192 4.320 0.000 0.000 0.220 480 A C 2.045 179.417 177.584 -0.353 0.000 1.171 480 A CA 1.975 53.652 52.037 -0.600 0.000 0.640 480 A CB -0.775 18.102 19.000 -0.205 0.000 0.811 480 A HN 0.743 nan 8.150 nan 0.000 0.451 481 A N -0.754 121.903 122.820 -0.273 0.000 1.898 481 A HA -0.021 4.299 4.320 0.000 0.000 0.216 481 A C 2.241 179.723 177.584 -0.169 0.000 1.181 481 A CA 2.236 54.173 52.037 -0.168 0.000 0.620 481 A CB -0.850 18.073 19.000 -0.128 0.000 0.819 481 A HN 0.877 nan 8.150 nan 0.000 0.442 482 T N -2.961 111.458 114.554 -0.225 0.000 3.092 482 T HA 0.234 4.584 4.350 0.000 0.000 0.258 482 T C 0.200 174.778 174.700 -0.202 0.000 1.031 482 T CA 0.645 62.642 62.100 -0.173 0.000 0.925 482 T CB -0.332 68.453 68.868 -0.138 0.000 1.036 482 T HN 0.606 nan 8.240 nan 0.000 0.544 483 E N 0.085 120.090 120.200 -0.326 0.000 2.660 483 E HA -0.227 4.123 4.350 0.000 0.000 0.260 483 E C -0.552 175.905 176.600 -0.239 0.000 1.122 483 E CA 0.803 57.031 56.400 -0.288 0.000 0.755 483 E CB -2.227 27.458 29.700 -0.025 0.000 1.345 483 E HN 0.737 nan 8.360 nan 0.000 0.421 484 E N -0.375 119.622 120.200 -0.339 0.000 2.183 484 E HA 0.466 4.816 4.350 0.000 0.000 0.271 484 E C -0.606 175.840 176.600 -0.257 0.000 0.919 484 E CA -0.656 55.622 56.400 -0.202 0.000 0.781 484 E CB 1.004 30.650 29.700 -0.090 0.000 1.140 484 E HN 0.089 nan 8.360 nan 0.000 0.402 485 Y N 0.860 121.190 120.300 0.049 0.000 2.295 485 Y HA 0.645 5.195 4.550 0.000 0.000 0.331 485 Y C 1.200 177.073 175.900 -0.044 0.000 1.311 485 Y CA 0.529 58.584 58.100 -0.075 0.000 1.430 485 Y CB 1.407 39.832 38.460 -0.058 0.000 1.339 485 Y HN 0.667 nan 8.280 nan 0.000 0.552 486 G N 0.367 109.192 108.800 0.041 0.000 2.350 486 G HA2 -0.063 3.897 3.960 0.000 0.000 0.276 486 G HA3 -0.063 3.897 3.960 0.000 0.000 0.276 486 G C -1.910 173.094 174.900 0.173 0.000 1.313 486 G CA -1.116 44.100 45.100 0.194 0.000 0.903 486 G HN 0.584 nan 8.290 nan 0.000 0.490 487 N N 1.069 119.860 118.700 0.151 0.000 2.439 487 N HA 0.190 4.930 4.740 0.000 0.000 0.249 487 N C 1.617 177.157 175.510 0.050 0.000 1.003 487 N CA -0.624 52.501 53.050 0.125 0.000 0.942 487 N CB 0.857 39.411 38.487 0.111 0.000 1.115 487 N HN 0.394 nan 8.380 nan 0.000 0.505 488 M N 3.401 123.019 119.600 0.029 0.000 2.195 488 M HA -0.158 4.322 4.480 0.000 0.000 0.260 488 M C 1.644 177.945 176.300 0.001 0.000 1.066 488 M CA 1.145 56.442 55.300 -0.005 0.000 1.089 488 M CB -0.493 32.103 32.600 -0.006 0.000 1.377 488 M HN 0.604 nan 8.290 nan 0.000 0.411 489 I N 0.179 120.760 120.570 0.019 0.000 2.162 489 I HA -0.272 3.898 4.170 0.000 0.000 0.238 489 I C 1.919 178.043 176.117 0.013 0.000 1.076 489 I CA 1.200 62.510 61.300 0.016 0.000 1.353 489 I CB -0.411 37.603 38.000 0.023 0.000 1.063 489 I HN 0.182 nan 8.210 nan 0.000 0.408 490 D N 0.793 121.206 120.400 0.021 0.000 2.157 490 D HA -0.256 4.384 4.640 0.000 0.000 0.191 490 D C 2.092 178.396 176.300 0.007 0.000 1.004 490 D CA 1.737 55.748 54.000 0.018 0.000 0.854 490 D CB -0.372 40.445 40.800 0.029 0.000 0.936 490 D HN 0.341 nan 8.370 nan 0.000 0.446 491 M N -0.851 118.749 119.600 0.000 0.000 2.700 491 M HA 0.086 4.566 4.480 0.000 0.000 0.249 491 M C 1.256 177.541 176.300 -0.025 0.000 1.082 491 M CA 0.977 56.266 55.300 -0.018 0.000 1.077 491 M CB 0.078 32.655 32.600 -0.037 0.000 1.477 491 M HN 0.153 nan 8.290 nan 0.000 0.529 492 G N 1.298 110.088 108.800 -0.017 0.000 2.137 492 G HA2 -0.194 3.766 3.960 0.000 0.000 0.237 492 G HA3 -0.194 3.766 3.960 0.000 0.000 0.237 492 G C -0.209 174.677 174.900 -0.025 0.000 1.002 492 G CA -0.424 44.665 45.100 -0.017 0.000 0.702 492 G HN 0.352 nan 8.290 nan 0.000 0.515 493 I N 1.657 122.209 120.570 -0.030 0.000 2.347 493 I HA 0.570 4.740 4.170 0.000 0.000 0.283 493 I C 0.463 176.568 176.117 -0.019 0.000 1.058 493 I CA -1.391 59.888 61.300 -0.035 0.000 1.202 493 I CB 0.491 38.457 38.000 -0.058 0.000 1.386 493 I HN 0.418 nan 8.210 nan 0.000 0.475 494 L N 3.645 124.861 121.223 -0.012 0.000 2.409 494 L HA 0.802 5.142 4.340 0.000 0.000 0.262 494 L C -1.572 175.298 176.870 -0.000 0.000 0.992 494 L CA -0.545 54.294 54.840 -0.002 0.000 0.817 494 L CB 3.222 45.283 42.059 0.002 0.000 1.350 494 L HN 0.144 nan 8.230 nan 0.000 0.411 495 D N 2.561 122.964 120.400 0.004 0.000 2.362 495 D HA 0.494 5.134 4.640 0.000 0.000 0.247 495 D C -2.636 173.670 176.300 0.010 0.000 1.050 495 D CA -1.274 52.730 54.000 0.006 0.000 0.839 495 D CB 2.406 43.210 40.800 0.006 0.000 1.283 495 D HN 0.394 nan 8.370 nan 0.000 0.477 496 P HA 0.010 nan 4.420 nan 0.000 0.265 496 P C 0.869 178.178 177.300 0.016 0.000 1.187 496 P CA 0.159 63.268 63.100 0.015 0.000 0.766 496 P CB 0.695 32.406 31.700 0.018 0.000 0.820 497 T N 2.275 116.839 114.554 0.017 0.000 2.684 497 T HA -0.207 4.143 4.350 0.000 0.000 0.267 497 T C 1.651 176.363 174.700 0.020 0.000 1.036 497 T CA 1.280 63.391 62.100 0.018 0.000 1.148 497 T CB -0.408 68.471 68.868 0.017 0.000 0.863 497 T HN 0.484 nan 8.240 nan 0.000 0.436 498 K N 0.393 120.806 120.400 0.022 0.000 2.097 498 K HA -0.212 4.108 4.320 0.000 0.000 0.214 498 K C 2.369 178.987 176.600 0.030 0.000 1.052 498 K CA 2.077 58.380 56.287 0.027 0.000 0.932 498 K CB -0.520 31.998 32.500 0.029 0.000 0.716 498 K HN 0.336 nan 8.250 nan 0.000 0.455 499 V N -0.611 119.317 119.914 0.023 0.000 2.407 499 V HA -0.148 3.972 4.120 0.000 0.000 0.245 499 V C 1.760 177.870 176.094 0.027 0.000 1.041 499 V CA 2.288 64.601 62.300 0.021 0.000 1.040 499 V CB -0.516 31.307 31.823 0.001 0.000 0.671 499 V HN 0.353 nan 8.190 nan 0.000 0.455 500 T N 0.907 115.474 114.554 0.022 0.000 2.684 500 T HA -0.223 4.127 4.350 0.000 0.000 0.267 500 T C 1.945 176.663 174.700 0.030 0.000 1.036 500 T CA 2.381 64.496 62.100 0.024 0.000 1.148 500 T CB -0.423 68.458 68.868 0.021 0.000 0.863 500 T HN 0.662 nan 8.240 nan 0.000 0.436 501 R N 0.953 121.469 120.500 0.027 0.000 2.070 501 R HA -0.094 4.246 4.340 0.000 0.000 0.232 501 R C 2.601 178.922 176.300 0.035 0.000 1.138 501 R CA 1.894 58.007 56.100 0.022 0.000 0.936 501 R CB -0.575 29.733 30.300 0.013 0.000 0.839 501 R HN 0.230 nan 8.270 nan 0.000 0.429 502 S N 0.919 116.657 115.700 0.063 0.000 2.372 502 S HA -0.251 4.219 4.470 0.000 0.000 0.227 502 S C 2.086 176.814 174.600 0.213 0.000 1.044 502 S CA 1.483 59.768 58.200 0.143 0.000 1.050 502 S CB -0.541 62.763 63.200 0.173 0.000 0.901 502 S HN 0.615 nan 8.310 nan 0.000 0.447 503 A N 1.642 124.542 122.820 0.133 0.000 1.869 503 A HA -0.158 4.162 4.320 0.000 0.000 0.218 503 A C 2.154 179.801 177.584 0.104 0.000 1.203 503 A CA 1.732 53.834 52.037 0.109 0.000 0.638 503 A CB -1.039 17.994 19.000 0.055 0.000 0.831 503 A HN 0.460 nan 8.150 nan 0.000 0.450 504 L N -0.999 120.262 121.223 0.063 0.000 1.989 504 L HA -0.282 4.058 4.340 0.000 0.000 0.211 504 L C 2.905 179.791 176.870 0.026 0.000 1.071 504 L CA 2.314 57.177 54.840 0.039 0.000 0.749 504 L CB -0.557 41.514 42.059 0.020 0.000 0.890 504 L HN 0.560 nan 8.230 nan 0.000 0.431 505 Q N -1.621 118.175 119.800 -0.007 0.000 2.119 505 Q HA -0.231 4.109 4.340 0.000 0.000 0.201 505 Q C 1.920 177.862 176.000 -0.096 0.000 0.972 505 Q CA 1.694 57.441 55.803 -0.093 0.000 0.847 505 Q CB -0.070 28.555 28.738 -0.188 0.000 0.903 505 Q HN 0.480 nan 8.270 nan 0.000 0.433 506 Y N -0.430 119.870 120.300 -0.000 0.000 2.395 506 Y HA -0.036 4.514 4.550 0.000 0.000 0.293 506 Y C 2.150 178.050 175.900 -0.000 0.000 1.123 506 Y CA 0.767 58.866 58.100 -0.001 0.000 1.227 506 Y CB -0.210 38.248 38.460 -0.004 0.000 1.012 506 Y HN 0.120 nan 8.280 nan 0.000 0.552 507 A N -0.053 122.860 122.820 0.155 0.000 1.873 507 A HA -0.098 4.222 4.320 0.000 0.000 0.215 507 A C 2.442 180.063 177.584 0.062 0.000 1.186 507 A CA 1.651 53.743 52.037 0.093 0.000 0.616 507 A CB -1.241 17.797 19.000 0.063 0.000 0.823 507 A HN 0.357 nan 8.150 nan 0.000 0.442 508 A N -0.261 122.581 122.820 0.037 0.000 1.986 508 A HA -0.159 4.161 4.320 0.000 0.000 0.220 508 A C 2.492 180.084 177.584 0.013 0.000 1.171 508 A CA 2.431 54.477 52.037 0.015 0.000 0.640 508 A CB -0.902 18.096 19.000 -0.004 0.000 0.811 508 A HN 0.767 nan 8.150 nan 0.000 0.451 509 S N -0.899 114.810 115.700 0.015 0.000 2.355 509 S HA -0.114 4.356 4.470 0.000 0.000 0.222 509 S C 1.929 176.550 174.600 0.036 0.000 1.031 509 S CA 1.616 59.822 58.200 0.011 0.000 0.993 509 S CB -0.608 62.588 63.200 -0.007 0.000 0.859 509 S HN 0.614 nan 8.310 nan 0.000 0.453 510 V N 1.401 121.351 119.914 0.060 0.000 2.809 510 V HA 0.161 4.281 4.120 0.000 0.000 0.256 510 V C 2.493 178.608 176.094 0.036 0.000 1.080 510 V CA 1.639 63.971 62.300 0.053 0.000 1.102 510 V CB -0.818 31.042 31.823 0.061 0.000 0.705 510 V HN 0.632 nan 8.190 nan 0.000 0.475 511 A N -0.054 122.785 122.820 0.032 0.000 1.874 511 A HA 0.134 4.454 4.320 0.000 0.000 0.214 511 A C 2.350 179.946 177.584 0.019 0.000 1.189 511 A CA 1.360 53.412 52.037 0.024 0.000 0.615 511 A CB -1.296 17.718 19.000 0.022 0.000 0.830 511 A HN 0.575 nan 8.150 nan 0.000 0.443 512 G N 0.119 108.929 108.800 0.016 0.000 2.446 512 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 512 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 512 G C 1.407 176.315 174.900 0.015 0.000 1.168 512 G CA 1.295 46.403 45.100 0.012 0.000 0.771 512 G HN 0.316 nan 8.290 nan 0.000 0.551 513 L N 0.124 121.358 121.223 0.018 0.000 2.021 513 L HA -0.057 4.283 4.340 0.000 0.000 0.215 513 L C 3.023 179.905 176.870 0.020 0.000 1.074 513 L CA 1.616 56.468 54.840 0.019 0.000 0.760 513 L CB -0.614 41.459 42.059 0.024 0.000 0.889 513 L HN 0.256 nan 8.230 nan 0.000 0.433 514 M N -1.761 117.852 119.600 0.021 0.000 2.123 514 M HA -0.176 4.304 4.480 0.000 0.000 0.263 514 M C 2.190 178.501 176.300 0.018 0.000 1.069 514 M CA 1.537 56.849 55.300 0.020 0.000 1.133 514 M CB -0.239 32.374 32.600 0.022 0.000 1.356 514 M HN 0.136 nan 8.290 nan 0.000 0.415 515 I N 0.115 120.695 120.570 0.016 0.000 2.623 515 I HA -0.249 3.921 4.170 0.000 0.000 0.261 515 I C 1.437 177.563 176.117 0.016 0.000 1.204 515 I CA 1.339 62.648 61.300 0.015 0.000 1.444 515 I CB -0.511 37.497 38.000 0.013 0.000 1.094 515 I HN 0.401 nan 8.210 nan 0.000 0.451 516 T N -3.849 110.715 114.554 0.017 0.000 3.215 516 T HA 0.189 4.539 4.350 0.000 0.000 0.271 516 T C 0.477 175.190 174.700 0.021 0.000 1.012 516 T CA -0.337 61.774 62.100 0.018 0.000 0.899 516 T CB -0.276 68.601 68.868 0.015 0.000 1.089 516 T HN -0.074 nan 8.240 nan 0.000 0.552 517 T N 2.533 117.099 114.554 0.021 0.000 2.771 517 T HA 0.301 4.651 4.350 0.000 0.000 0.291 517 T C 0.615 175.330 174.700 0.026 0.000 0.954 517 T CA -0.484 61.629 62.100 0.021 0.000 1.045 517 T CB 1.431 70.310 68.868 0.018 0.000 0.917 517 T HN 0.097 nan 8.240 nan 0.000 0.484 518 E N 0.668 120.888 120.200 0.034 0.000 2.447 518 E HA 0.174 4.524 4.350 0.000 0.000 0.204 518 E C 0.249 176.874 176.600 0.041 0.000 0.977 518 E CA 0.123 56.560 56.400 0.061 0.000 0.950 518 E CB 0.631 30.387 29.700 0.094 0.000 0.975 518 E HN 0.535 nan 8.360 nan 0.000 0.496 519 C N 0.273 119.552 119.300 -0.036 0.000 3.086 519 C HA 0.698 5.158 4.460 0.000 0.000 0.311 519 C C -1.457 173.458 174.990 -0.125 0.000 1.260 519 C CA -0.578 58.324 59.018 -0.193 0.000 1.426 519 C CB 0.820 28.444 27.740 -0.193 0.000 1.826 519 C HN 0.151 nan 8.230 nan 0.000 0.474 520 M N 5.036 124.550 119.600 -0.142 0.000 2.206 520 M HA 0.413 4.893 4.480 0.000 0.000 0.272 520 M C -1.252 175.107 176.300 0.098 0.000 1.012 520 M CA -0.323 55.004 55.300 0.044 0.000 0.986 520 M CB 1.882 34.600 32.600 0.196 0.000 1.740 520 M HN 0.425 nan 8.290 nan 0.000 0.472 521 V N 1.745 121.663 119.914 0.006 0.000 2.581 521 V HA 0.878 4.998 4.120 0.000 0.000 0.303 521 V C -0.038 175.988 176.094 -0.113 0.000 1.041 521 V CA -0.274 62.006 62.300 -0.033 0.000 0.907 521 V CB 2.066 33.865 31.823 -0.040 0.000 0.994 521 V HN 0.928 nan 8.190 nan 0.000 0.442 522 T N 1.630 116.087 114.554 -0.162 0.000 2.700 522 T HA 0.240 4.590 4.350 0.000 0.000 0.307 522 T C -1.830 172.767 174.700 -0.173 0.000 1.580 522 T CA -0.639 61.310 62.100 -0.252 0.000 0.992 522 T CB 1.809 70.334 68.868 -0.570 0.000 1.577 522 T HN 0.698 nan 8.240 nan 0.000 0.496 523 D N 1.469 121.775 120.400 -0.157 0.000 2.329 523 D HA 0.331 4.971 4.640 0.000 0.000 0.246 523 D C 0.176 176.426 176.300 -0.084 0.000 1.111 523 D CA -0.311 53.633 54.000 -0.094 0.000 0.941 523 D CB 0.959 41.716 40.800 -0.071 0.000 1.169 523 D HN 0.409 nan 8.370 nan 0.000 0.441 524 L N 2.287 123.487 121.223 -0.038 0.000 2.490 524 L HA 0.079 4.419 4.340 0.000 0.000 0.274 524 L C -1.418 175.442 176.870 -0.015 0.000 1.201 524 L CA -1.295 53.537 54.840 -0.012 0.000 0.869 524 L CB -0.002 42.059 42.059 0.003 0.000 1.123 524 L HN 0.216 nan 8.230 nan 0.000 0.484 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.102 63.100 0.003 0.000 0.800 525 P CB 0.000 31.714 31.700 0.024 0.000 0.726