REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nwc_1_K 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 0.000 177.582 177.584 -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 2.293 125.113 122.820 0.000 0.000 2.531 3 A HA 0.526 4.846 4.320 0.001 0.000 0.236 3 A C 0.302 177.888 177.584 0.003 0.000 1.062 3 A CA 0.424 52.465 52.037 0.007 0.000 0.760 3 A CB 0.016 19.023 19.000 0.012 0.000 0.995 3 A HN 0.631 nan 8.150 nan 0.000 0.501 4 K N 1.191 121.597 120.400 0.010 0.000 2.221 4 K HA 0.408 4.729 4.320 0.001 0.000 0.243 4 K C -1.276 175.344 176.600 0.033 0.000 0.968 4 K CA -0.720 55.569 56.287 0.004 0.000 0.846 4 K CB 1.624 34.124 32.500 0.000 0.000 1.141 4 K HN 0.708 nan 8.250 nan 0.000 0.434 5 D N 1.308 121.733 120.400 0.042 0.000 2.349 5 D HA 0.279 4.919 4.640 0.001 0.000 0.232 5 D C -1.193 175.248 176.300 0.235 0.000 1.071 5 D CA -0.533 53.558 54.000 0.151 0.000 0.832 5 D CB 1.086 42.011 40.800 0.207 0.000 1.086 5 D HN 0.049 nan 8.370 nan 0.000 0.504 6 V N 4.467 124.467 119.914 0.143 0.000 2.384 6 V HA 0.429 4.549 4.120 0.001 0.000 0.287 6 V C 0.334 176.314 176.094 -0.189 0.000 1.020 6 V CA -0.729 61.555 62.300 -0.026 0.000 0.850 6 V CB 1.511 33.266 31.823 -0.114 0.000 0.987 6 V HN 0.338 nan 8.190 nan 0.000 0.436 7 K N 3.524 123.722 120.400 -0.337 0.000 2.259 7 K HA 0.746 5.067 4.320 0.001 0.000 0.249 7 K C -1.502 174.771 176.600 -0.544 0.000 0.942 7 K CA -0.481 55.530 56.287 -0.461 0.000 0.816 7 K CB 2.142 34.186 32.500 -0.760 0.000 1.155 7 K HN 0.465 nan 8.250 nan 0.000 0.428 8 F N -0.005 119.894 119.950 -0.085 0.000 2.579 8 F HA 0.391 4.918 4.527 0.000 0.000 0.324 8 F C 1.347 177.118 175.800 -0.047 0.000 1.058 8 F CA 0.059 58.033 58.000 -0.042 0.000 0.944 8 F CB 1.523 40.507 39.000 -0.027 0.000 1.245 8 F HN 0.813 nan 8.300 nan 0.000 0.477 9 G N 1.689 110.605 108.800 0.193 0.000 2.698 9 G HA2 -0.471 3.489 3.960 0.001 0.000 0.346 9 G HA3 -0.471 3.489 3.960 0.001 0.000 0.346 9 G C 1.346 176.272 174.900 0.044 0.000 1.287 9 G CA 1.086 46.245 45.100 0.098 0.000 0.990 9 G HN 0.797 nan 8.290 nan 0.000 0.545 10 N N 0.455 119.173 118.700 0.030 0.000 2.166 10 N HA -0.156 4.584 4.740 0.001 0.000 0.186 10 N C 1.878 177.381 175.510 -0.011 0.000 1.019 10 N CA 1.973 55.029 53.050 0.009 0.000 0.856 10 N CB -0.256 38.235 38.487 0.006 0.000 0.993 10 N HN 0.538 nan 8.380 nan 0.000 0.426 11 D N 0.587 120.976 120.400 -0.018 0.000 2.104 11 D HA -0.082 4.558 4.640 0.001 0.000 0.194 11 D C 1.810 178.039 176.300 -0.119 0.000 0.994 11 D CA 1.414 55.376 54.000 -0.063 0.000 0.830 11 D CB -0.279 40.483 40.800 -0.063 0.000 0.959 11 D HN 0.366 nan 8.370 nan 0.000 0.452 12 A N 0.267 123.018 122.820 -0.116 0.000 1.930 12 A HA -0.123 4.197 4.320 0.001 0.000 0.217 12 A C 2.339 179.891 177.584 -0.055 0.000 1.175 12 A CA 1.271 53.224 52.037 -0.140 0.000 0.627 12 A CB -0.425 18.514 19.000 -0.102 0.000 0.815 12 A HN 0.189 nan 8.150 nan 0.000 0.443 13 R N -0.462 120.024 120.500 -0.025 0.000 2.115 13 R HA -0.077 4.263 4.340 0.001 0.000 0.226 13 R C 2.165 178.465 176.300 -0.001 0.000 1.100 13 R CA 1.430 57.529 56.100 -0.002 0.000 0.980 13 R CB -0.468 29.836 30.300 0.007 0.000 0.875 13 R HN 0.590 nan 8.270 nan 0.000 0.445 14 V N -0.656 119.250 119.914 -0.013 0.000 2.548 14 V HA -0.122 3.998 4.120 0.001 0.000 0.249 14 V C 1.907 178.000 176.094 -0.001 0.000 1.055 14 V CA 1.316 63.611 62.300 -0.007 0.000 1.065 14 V CB -0.315 31.501 31.823 -0.012 0.000 0.681 14 V HN 0.062 nan 8.190 nan 0.000 0.462 15 K N 0.065 120.457 120.400 -0.012 0.000 2.026 15 K HA -0.067 4.253 4.320 0.001 0.000 0.208 15 K C 2.244 178.876 176.600 0.054 0.000 1.048 15 K CA 2.220 58.519 56.287 0.020 0.000 0.929 15 K CB -0.531 31.971 32.500 0.003 0.000 0.713 15 K HN 0.517 nan 8.250 nan 0.000 0.439 16 M N 0.355 119.986 119.600 0.051 0.000 2.080 16 M HA -0.207 4.274 4.480 0.001 0.000 0.260 16 M C 2.276 178.598 176.300 0.036 0.000 1.068 16 M CA 1.219 56.550 55.300 0.053 0.000 1.109 16 M CB -0.329 32.299 32.600 0.046 0.000 1.342 16 M HN 0.049 nan 8.290 nan 0.000 0.405 17 L N 0.496 121.734 121.223 0.026 0.000 2.012 17 L HA -0.211 4.130 4.340 0.001 0.000 0.210 17 L C 2.335 179.218 176.870 0.020 0.000 1.073 17 L CA 1.928 56.781 54.840 0.020 0.000 0.748 17 L CB -0.530 41.538 42.059 0.015 0.000 0.891 17 L HN 0.164 nan 8.230 nan 0.000 0.431 18 R N -0.575 119.938 120.500 0.022 0.000 2.105 18 R HA -0.122 4.219 4.340 0.001 0.000 0.239 18 R C 2.223 178.538 176.300 0.024 0.000 1.135 18 R CA 1.191 57.304 56.100 0.021 0.000 0.967 18 R CB -1.025 29.289 30.300 0.023 0.000 0.861 18 R HN 0.605 nan 8.270 nan 0.000 0.442 19 G N 0.565 109.384 108.800 0.032 0.000 2.433 19 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 19 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 19 G C 1.428 176.342 174.900 0.022 0.000 1.186 19 G CA 0.875 45.993 45.100 0.030 0.000 0.779 19 G HN 0.305 nan 8.290 nan 0.000 0.543 20 V N 0.917 120.845 119.914 0.022 0.000 2.515 20 V HA -0.130 3.990 4.120 0.001 0.000 0.250 20 V C 2.313 178.416 176.094 0.015 0.000 1.058 20 V CA 2.397 64.708 62.300 0.018 0.000 1.064 20 V CB -0.551 31.283 31.823 0.020 0.000 0.675 20 V HN 0.250 nan 8.190 nan 0.000 0.461 21 N N 0.691 119.400 118.700 0.015 0.000 2.104 21 N HA -0.142 4.599 4.740 0.001 0.000 0.190 21 N C 1.785 177.302 175.510 0.011 0.000 1.024 21 N CA 1.961 55.019 53.050 0.012 0.000 0.853 21 N CB -0.636 37.859 38.487 0.012 0.000 1.008 21 N HN 0.512 nan 8.380 nan 0.000 0.424 22 V N 1.325 121.246 119.914 0.011 0.000 2.307 22 V HA -0.171 3.950 4.120 0.001 0.000 0.245 22 V C 2.402 178.500 176.094 0.007 0.000 1.045 22 V CA 1.085 63.391 62.300 0.009 0.000 1.024 22 V CB -0.632 31.197 31.823 0.010 0.000 0.651 22 V HN 0.198 nan 8.190 nan 0.000 0.449 23 L N 0.998 122.225 121.223 0.008 0.000 2.012 23 L HA -0.109 4.231 4.340 0.001 0.000 0.210 23 L C 2.404 179.277 176.870 0.005 0.000 1.073 23 L CA 2.519 57.362 54.840 0.005 0.000 0.748 23 L CB -0.876 41.186 42.059 0.005 0.000 0.891 23 L HN 0.206 nan 8.230 nan 0.000 0.431 24 A N -0.867 121.957 122.820 0.007 0.000 1.898 24 A HA -0.173 4.147 4.320 0.001 0.000 0.216 24 A C 1.963 179.551 177.584 0.006 0.000 1.181 24 A CA 1.661 53.702 52.037 0.007 0.000 0.620 24 A CB -0.854 18.152 19.000 0.010 0.000 0.819 24 A HN 0.533 nan 8.150 nan 0.000 0.442 25 D N 0.197 120.600 120.400 0.006 0.000 2.178 25 D HA -0.018 4.623 4.640 0.001 0.000 0.201 25 D C 2.088 178.389 176.300 0.003 0.000 0.980 25 D CA 1.367 55.370 54.000 0.005 0.000 0.842 25 D CB -0.309 40.494 40.800 0.005 0.000 0.948 25 D HN 0.437 nan 8.370 nan 0.000 0.472 26 A N 0.175 122.997 122.820 0.002 0.000 1.929 26 A HA -0.057 4.263 4.320 0.001 0.000 0.216 26 A C 2.411 179.994 177.584 -0.002 0.000 1.176 26 A CA 0.816 52.853 52.037 -0.001 0.000 0.628 26 A CB -0.407 18.592 19.000 -0.001 0.000 0.816 26 A HN 0.152 nan 8.150 nan 0.000 0.444 27 V N 0.951 120.865 119.914 -0.001 0.000 2.599 27 V HA -0.158 3.963 4.120 0.001 0.000 0.245 27 V C 2.473 178.567 176.094 -0.000 0.000 1.046 27 V CA 1.957 64.255 62.300 -0.002 0.000 1.065 27 V CB -0.402 31.420 31.823 -0.002 0.000 0.703 27 V HN 0.824 nan 8.190 nan 0.000 0.464 28 K N 1.272 121.673 120.400 0.002 0.000 2.362 28 K HA -0.079 4.242 4.320 0.001 0.000 0.200 28 K C 1.740 178.342 176.600 0.004 0.000 1.046 28 K CA 1.666 57.956 56.287 0.004 0.000 0.952 28 K CB -0.483 32.021 32.500 0.006 0.000 0.753 28 K HN 0.478 nan 8.250 nan 0.000 0.466 29 V N -0.096 119.819 119.914 0.002 0.000 2.970 29 V HA -0.121 3.999 4.120 0.001 0.000 0.260 29 V C 2.166 178.260 176.094 0.000 0.000 1.100 29 V CA 1.622 63.923 62.300 0.001 0.000 1.122 29 V CB -0.983 30.840 31.823 0.000 0.000 0.721 29 V HN 0.518 nan 8.190 nan 0.000 0.483 30 T N -2.224 112.329 114.554 -0.002 0.000 3.088 30 T HA 0.203 4.553 4.350 0.001 0.000 0.259 30 T C 0.629 175.328 174.700 -0.002 0.000 1.122 30 T CA -0.019 62.079 62.100 -0.004 0.000 1.095 30 T CB -0.275 68.588 68.868 -0.007 0.000 0.930 30 T HN 0.340 nan 8.240 nan 0.000 0.508 31 L N 2.491 123.714 121.223 0.001 0.000 2.416 31 L HA 0.538 4.879 4.340 0.001 0.000 0.272 31 L C 0.941 177.814 176.870 0.005 0.000 1.161 31 L CA 1.535 56.377 54.840 0.003 0.000 0.845 31 L CB -0.337 41.727 42.059 0.007 0.000 1.119 31 L HN 0.725 nan 8.230 nan 0.000 0.464 32 G N 4.413 113.215 108.800 0.003 0.000 2.756 32 G HA2 -0.150 3.810 3.960 0.001 0.000 0.678 32 G HA3 -0.150 3.810 3.960 0.001 0.000 0.678 32 G C -1.976 172.921 174.900 -0.005 0.000 1.349 32 G CA -0.286 44.816 45.100 0.003 0.000 0.847 32 G HN 0.584 nan 8.290 nan 0.000 0.548 33 P HA 0.046 nan 4.420 nan 0.000 0.221 33 P C 0.839 178.131 177.300 -0.012 0.000 1.150 33 P CA 1.162 64.251 63.100 -0.018 0.000 0.800 33 P CB 0.150 31.830 31.700 -0.033 0.000 0.787 34 K N 0.555 120.953 120.400 -0.003 0.000 2.681 34 K HA 0.271 4.591 4.320 0.001 0.000 0.211 34 K C 0.967 177.569 176.600 0.003 0.000 1.075 34 K CA -0.181 56.106 56.287 0.001 0.000 1.141 34 K CB 0.438 32.943 32.500 0.009 0.000 0.896 34 K HN 0.049 nan 8.250 nan 0.000 0.470 35 G N 1.424 110.224 108.800 -0.001 0.000 2.491 35 G HA2 0.070 4.030 3.960 0.001 0.000 0.238 35 G HA3 0.070 4.030 3.960 0.001 0.000 0.238 35 G C 0.192 175.090 174.900 -0.003 0.000 1.277 35 G CA -0.409 44.690 45.100 -0.001 0.000 0.851 35 G HN 0.113 nan 8.290 nan 0.000 0.573 36 R N 0.808 121.306 120.500 -0.003 0.000 2.543 36 R HA 0.177 4.518 4.340 0.001 0.000 0.268 36 R C 0.041 176.337 176.300 -0.007 0.000 1.067 36 R CA -0.669 55.429 56.100 -0.004 0.000 1.142 36 R CB 0.475 30.774 30.300 -0.003 0.000 1.110 36 R HN 0.635 nan 8.270 nan 0.000 0.549 37 N N -0.655 118.040 118.700 -0.009 0.000 2.529 37 N HA 0.218 4.959 4.740 0.001 0.000 0.278 37 N C -0.823 174.681 175.510 -0.011 0.000 1.146 37 N CA -0.291 52.752 53.050 -0.011 0.000 0.980 37 N CB 1.078 39.557 38.487 -0.013 0.000 1.124 37 N HN 0.115 nan 8.380 nan 0.000 0.458 38 V N 2.057 121.963 119.914 -0.013 0.000 2.495 38 V HA 0.347 4.467 4.120 0.001 0.000 0.298 38 V C -0.266 175.817 176.094 -0.018 0.000 1.031 38 V CA -0.831 61.461 62.300 -0.014 0.000 0.871 38 V CB 1.791 33.607 31.823 -0.013 0.000 0.988 38 V HN 0.323 nan 8.190 nan 0.000 0.432 39 V N 6.289 126.192 119.914 -0.018 0.000 2.370 39 V HA 0.463 4.583 4.120 0.001 0.000 0.279 39 V C -0.229 175.850 176.094 -0.025 0.000 1.029 39 V CA -0.403 61.883 62.300 -0.024 0.000 0.870 39 V CB 1.243 33.052 31.823 -0.024 0.000 0.984 39 V HN 0.624 nan 8.190 nan 0.000 0.451 40 L N 3.778 124.982 121.223 -0.031 0.000 2.305 40 L HA 0.531 4.872 4.340 0.001 0.000 0.284 40 L C -0.284 176.560 176.870 -0.043 0.000 1.013 40 L CA -0.555 54.266 54.840 -0.031 0.000 0.819 40 L CB 1.618 43.660 42.059 -0.029 0.000 1.227 40 L HN 0.497 nan 8.230 nan 0.000 0.417 41 D N 3.537 123.915 120.400 -0.037 0.000 2.312 41 D HA 0.117 4.758 4.640 0.001 0.000 0.252 41 D C -0.399 175.869 176.300 -0.053 0.000 1.150 41 D CA 0.016 53.988 54.000 -0.046 0.000 0.870 41 D CB 0.898 41.680 40.800 -0.029 0.000 1.153 41 D HN 0.162 nan 8.370 nan 0.000 0.457 42 K N 1.798 122.138 120.400 -0.100 0.000 2.211 42 K HA 0.112 4.432 4.320 0.001 0.000 0.275 42 K C 1.042 177.596 176.600 -0.078 0.000 1.024 42 K CA -0.213 56.001 56.287 -0.122 0.000 0.887 42 K CB 1.483 33.798 32.500 -0.309 0.000 1.084 42 K HN 0.535 nan 8.250 nan 0.000 0.463 43 S N 2.463 118.194 115.700 0.051 0.000 2.488 43 S HA -0.144 4.327 4.470 0.001 0.000 0.246 43 S C 0.581 175.295 174.600 0.190 0.000 0.992 43 S CA 0.684 58.951 58.200 0.111 0.000 0.963 43 S CB -0.666 62.612 63.200 0.132 0.000 0.754 43 S HN 0.478 nan 8.310 nan 0.000 0.519 44 F N -0.779 119.169 119.950 -0.003 0.000 2.551 44 F HA 0.807 5.334 4.527 0.001 0.000 0.316 44 F C 0.668 176.466 175.800 -0.003 0.000 1.089 44 F CA -0.828 57.170 58.000 -0.003 0.000 0.915 44 F CB 1.021 40.019 39.000 -0.003 0.000 1.186 44 F HN 0.322 nan 8.300 nan 0.000 0.456 45 G N 1.222 109.989 108.800 -0.055 0.000 2.547 45 G HA2 0.211 4.171 3.960 0.001 0.000 0.271 45 G HA3 0.211 4.171 3.960 0.001 0.000 0.271 45 G C -0.341 174.462 174.900 -0.162 0.000 1.209 45 G CA 0.069 45.092 45.100 -0.129 0.000 0.959 45 G HN 1.869 nan 8.290 nan 0.000 0.563 46 A N 1.173 123.888 122.820 -0.174 0.000 2.327 46 A HA 0.771 5.092 4.320 0.001 0.000 0.283 46 A C -1.502 175.986 177.584 -0.161 0.000 1.127 46 A CA -0.296 51.663 52.037 -0.130 0.000 0.810 46 A CB 0.290 19.235 19.000 -0.092 0.000 1.066 46 A HN 0.724 nan 8.150 nan 0.000 0.492 47 P HA 0.322 nan 4.420 nan 0.000 0.274 47 P C -0.360 176.886 177.300 -0.091 0.000 1.237 47 P CA -0.096 62.942 63.100 -0.103 0.000 0.793 47 P CB 0.481 32.140 31.700 -0.068 0.000 0.977 48 T N 2.171 116.676 114.554 -0.082 0.000 2.780 48 T HA 0.408 4.758 4.350 0.001 0.000 0.294 48 T C 0.391 175.063 174.700 -0.046 0.000 0.949 48 T CA -0.108 61.954 62.100 -0.064 0.000 1.074 48 T CB -0.170 68.663 68.868 -0.059 0.000 0.910 48 T HN 0.179 nan 8.240 nan 0.000 0.501 49 I N 2.930 123.476 120.570 -0.039 0.000 2.321 49 I HA 0.472 4.642 4.170 0.001 0.000 0.291 49 I C 0.543 176.644 176.117 -0.027 0.000 0.998 49 I CA -0.377 60.905 61.300 -0.030 0.000 1.227 49 I CB 1.631 39.615 38.000 -0.027 0.000 1.368 49 I HN 0.504 nan 8.210 nan 0.000 0.466 50 T N 4.471 119.011 114.554 -0.023 0.000 2.900 50 T HA 0.389 4.739 4.350 0.001 0.000 0.303 50 T C 0.025 174.714 174.700 -0.018 0.000 1.142 50 T CA -0.635 61.452 62.100 -0.022 0.000 1.007 50 T CB 1.559 70.413 68.868 -0.023 0.000 1.156 50 T HN 0.644 nan 8.240 nan 0.000 0.490 51 K N 1.495 121.885 120.400 -0.018 0.000 2.414 51 K HA 0.191 4.511 4.320 0.001 0.000 0.204 51 K C -0.528 176.063 176.600 -0.016 0.000 1.026 51 K CA -0.302 55.976 56.287 -0.015 0.000 1.108 51 K CB 0.472 32.963 32.500 -0.014 0.000 0.855 51 K HN 0.407 nan 8.250 nan 0.000 0.517 52 D N 0.351 120.740 120.400 -0.018 0.000 2.347 52 D HA 0.098 4.739 4.640 0.001 0.000 0.235 52 D C 1.134 177.423 176.300 -0.019 0.000 1.149 52 D CA -0.166 53.821 54.000 -0.020 0.000 0.850 52 D CB 1.320 42.106 40.800 -0.024 0.000 1.061 52 D HN 0.198 nan 8.370 nan 0.000 0.487 53 G N 2.534 111.324 108.800 -0.016 0.000 2.462 53 G HA2 -0.198 3.762 3.960 0.001 0.000 0.220 53 G HA3 -0.198 3.762 3.960 0.001 0.000 0.220 53 G C 1.494 176.384 174.900 -0.017 0.000 1.121 53 G CA 0.635 45.727 45.100 -0.014 0.000 0.758 53 G HN 0.482 nan 8.290 nan 0.000 0.559 54 V N 0.983 120.885 119.914 -0.021 0.000 2.358 54 V HA -0.161 3.959 4.120 0.001 0.000 0.246 54 V C 3.073 179.153 176.094 -0.024 0.000 1.047 54 V CA 2.138 64.423 62.300 -0.025 0.000 1.035 54 V CB -0.483 31.322 31.823 -0.031 0.000 0.658 54 V HN 0.365 nan 8.190 nan 0.000 0.452 55 S N 0.051 115.737 115.700 -0.023 0.000 2.368 55 S HA -0.171 4.299 4.470 0.001 0.000 0.225 55 S C 2.023 176.611 174.600 -0.019 0.000 1.030 55 S CA 1.541 59.728 58.200 -0.022 0.000 0.999 55 S CB -0.258 62.929 63.200 -0.022 0.000 0.844 55 S HN 0.390 nan 8.310 nan 0.000 0.459 56 V N 2.103 122.007 119.914 -0.017 0.000 2.295 56 V HA -0.198 3.922 4.120 0.001 0.000 0.246 56 V C 2.700 178.786 176.094 -0.013 0.000 1.049 56 V CA 1.685 63.976 62.300 -0.014 0.000 1.024 56 V CB -1.317 30.498 31.823 -0.012 0.000 0.648 56 V HN 0.542 nan 8.190 nan 0.000 0.447 57 A N -0.147 122.665 122.820 -0.014 0.000 1.908 57 A HA -0.290 4.030 4.320 0.001 0.000 0.218 57 A C 2.356 179.932 177.584 -0.015 0.000 1.181 57 A CA 2.190 54.219 52.037 -0.013 0.000 0.627 57 A CB -0.608 18.382 19.000 -0.016 0.000 0.818 57 A HN 0.483 nan 8.150 nan 0.000 0.445 58 R N -0.528 119.962 120.500 -0.018 0.000 2.119 58 R HA -0.157 4.184 4.340 0.001 0.000 0.246 58 R C 1.932 178.224 176.300 -0.013 0.000 1.146 58 R CA 1.678 57.767 56.100 -0.019 0.000 0.962 58 R CB -0.163 30.124 30.300 -0.022 0.000 0.863 58 R HN 0.536 nan 8.270 nan 0.000 0.442 59 E N 0.119 120.312 120.200 -0.011 0.000 2.285 59 E HA -0.046 4.304 4.350 0.001 0.000 0.194 59 E C 0.360 176.957 176.600 -0.005 0.000 0.997 59 E CA 0.310 56.706 56.400 -0.007 0.000 0.845 59 E CB 0.120 29.815 29.700 -0.008 0.000 0.782 59 E HN 0.215 nan 8.360 nan 0.000 0.491 60 I N 2.499 123.066 120.570 -0.006 0.000 2.578 60 I HA 0.039 4.210 4.170 0.001 0.000 0.286 60 I C 0.443 176.558 176.117 -0.003 0.000 1.126 60 I CA 0.541 61.839 61.300 -0.003 0.000 1.380 60 I CB -0.438 37.561 38.000 -0.003 0.000 1.408 60 I HN -0.015 nan 8.210 nan 0.000 0.532 61 E N 7.064 127.264 120.200 -0.001 0.000 2.304 61 E HA 0.534 4.885 4.350 0.001 0.000 0.277 61 E C -1.698 174.902 176.600 -0.000 0.000 0.898 61 E CA -0.635 55.764 56.400 -0.002 0.000 0.764 61 E CB 2.114 31.813 29.700 -0.002 0.000 1.216 61 E HN 0.431 nan 8.360 nan 0.000 0.419 62 L N 3.323 124.546 121.223 -0.000 0.000 2.330 62 L HA 0.382 4.722 4.340 0.001 0.000 0.271 62 L C 1.414 178.285 176.870 0.001 0.000 1.013 62 L CA -0.461 54.382 54.840 0.004 0.000 0.816 62 L CB 1.698 43.764 42.059 0.011 0.000 1.287 62 L HN 0.752 nan 8.230 nan 0.000 0.435 63 E N 0.816 121.019 120.200 0.006 0.000 2.047 63 E HA -0.167 4.183 4.350 0.001 0.000 0.191 63 E C 0.512 177.116 176.600 0.006 0.000 0.987 63 E CA 0.560 56.962 56.400 0.004 0.000 0.799 63 E CB 0.254 29.959 29.700 0.008 0.000 0.752 63 E HN 0.642 nan 8.360 nan 0.000 0.449 64 D N 0.779 121.194 120.400 0.025 0.000 2.382 64 D HA -0.058 4.582 4.640 0.001 0.000 0.259 64 D C 0.500 176.814 176.300 0.023 0.000 1.224 64 D CA 0.225 54.255 54.000 0.050 0.000 0.894 64 D CB 0.884 41.735 40.800 0.085 0.000 1.127 64 D HN 0.129 nan 8.370 nan 0.000 0.487 65 K N 3.121 123.494 120.400 -0.044 0.000 2.147 65 K HA -0.137 4.184 4.320 0.001 0.000 0.205 65 K C 1.723 178.187 176.600 -0.228 0.000 1.049 65 K CA 1.005 57.184 56.287 -0.180 0.000 0.936 65 K CB 0.042 32.355 32.500 -0.311 0.000 0.722 65 K HN 0.460 nan 8.250 nan 0.000 0.446 66 F N 1.643 121.583 119.950 -0.016 0.000 2.128 66 F HA -0.064 4.463 4.527 0.001 0.000 0.295 66 F C 2.295 178.087 175.800 -0.013 0.000 1.100 66 F CA 1.018 59.006 58.000 -0.020 0.000 1.260 66 F CB -0.341 38.645 39.000 -0.023 0.000 1.009 66 F HN 0.026 nan 8.300 nan 0.000 0.476 67 E N 0.116 120.424 120.200 0.179 0.000 2.085 67 E HA -0.272 4.078 4.350 0.001 0.000 0.194 67 E C 1.835 178.466 176.600 0.052 0.000 0.994 67 E CA 1.457 57.914 56.400 0.095 0.000 0.801 67 E CB -0.410 29.334 29.700 0.073 0.000 0.743 67 E HN 0.324 nan 8.360 nan 0.000 0.453 68 N N 0.638 119.354 118.700 0.028 0.000 2.104 68 N HA -0.170 4.571 4.740 0.001 0.000 0.190 68 N C 1.786 177.295 175.510 -0.002 0.000 1.024 68 N CA 1.310 54.361 53.050 0.002 0.000 0.853 68 N CB -0.023 38.452 38.487 -0.020 0.000 1.008 68 N HN 0.063 nan 8.380 nan 0.000 0.424 69 M N -0.478 119.117 119.600 -0.008 0.000 2.082 69 M HA -0.098 4.383 4.480 0.001 0.000 0.258 69 M C 2.205 178.516 176.300 0.018 0.000 1.069 69 M CA 1.880 57.177 55.300 -0.004 0.000 1.102 69 M CB -0.794 31.801 32.600 -0.008 0.000 1.336 69 M HN 0.355 nan 8.290 nan 0.000 0.404 70 G N -0.127 108.695 108.800 0.038 0.000 2.529 70 G HA2 -0.268 3.692 3.960 0.001 0.000 0.219 70 G HA3 -0.268 3.692 3.960 0.001 0.000 0.219 70 G C 1.577 176.491 174.900 0.023 0.000 1.177 70 G CA 1.360 46.482 45.100 0.036 0.000 0.773 70 G HN 0.579 nan 8.290 nan 0.000 0.573 71 A N -0.235 122.597 122.820 0.019 0.000 1.877 71 A HA -0.068 4.252 4.320 0.001 0.000 0.216 71 A C 2.409 179.996 177.584 0.006 0.000 1.186 71 A CA 2.063 54.107 52.037 0.012 0.000 0.620 71 A CB -0.402 18.604 19.000 0.009 0.000 0.822 71 A HN 0.334 nan 8.150 nan 0.000 0.443 72 Q N -0.743 119.059 119.800 0.002 0.000 2.226 72 Q HA -0.081 4.259 4.340 0.001 0.000 0.204 72 Q C 2.067 178.067 176.000 0.000 0.000 0.975 72 Q CA 1.251 57.053 55.803 -0.002 0.000 0.866 72 Q CB -0.500 28.234 28.738 -0.007 0.000 0.915 72 Q HN 0.770 nan 8.270 nan 0.000 0.440 73 M N -0.346 119.258 119.600 0.007 0.000 2.077 73 M HA -0.133 4.347 4.480 0.001 0.000 0.261 73 M C 2.263 178.571 176.300 0.013 0.000 1.070 73 M CA 1.410 56.718 55.300 0.012 0.000 1.125 73 M CB -0.327 32.284 32.600 0.019 0.000 1.339 73 M HN 0.161 nan 8.290 nan 0.000 0.409 74 V N -0.274 119.649 119.914 0.015 0.000 2.548 74 V HA -0.218 3.902 4.120 0.001 0.000 0.249 74 V C 2.018 178.113 176.094 0.002 0.000 1.055 74 V CA 1.819 64.129 62.300 0.016 0.000 1.065 74 V CB -0.532 31.304 31.823 0.021 0.000 0.681 74 V HN 0.433 nan 8.190 nan 0.000 0.462 75 K N -0.505 119.893 120.400 -0.004 0.000 2.063 75 K HA -0.185 4.135 4.320 0.001 0.000 0.208 75 K C 2.259 178.841 176.600 -0.030 0.000 1.048 75 K CA 1.994 58.272 56.287 -0.015 0.000 0.928 75 K CB -0.090 32.402 32.500 -0.012 0.000 0.713 75 K HN 0.500 nan 8.250 nan 0.000 0.442 76 E N -0.037 120.147 120.200 -0.027 0.000 2.107 76 E HA -0.132 4.218 4.350 0.001 0.000 0.191 76 E C 2.071 178.625 176.600 -0.076 0.000 0.982 76 E CA 1.311 57.687 56.400 -0.041 0.000 0.809 76 E CB -0.205 29.481 29.700 -0.023 0.000 0.756 76 E HN 0.323 nan 8.360 nan 0.000 0.459 77 V N -0.782 119.099 119.914 -0.055 0.000 2.591 77 V HA 0.076 4.196 4.120 0.001 0.000 0.249 77 V C 2.235 178.215 176.094 -0.190 0.000 1.053 77 V CA 1.560 63.805 62.300 -0.092 0.000 1.068 77 V CB -0.558 31.305 31.823 0.066 0.000 0.689 77 V HN 0.114 nan 8.190 nan 0.000 0.462 78 A N 1.779 124.548 122.820 -0.086 0.000 1.933 78 A HA -0.153 4.167 4.320 0.001 0.000 0.218 78 A C 2.594 180.102 177.584 -0.126 0.000 1.175 78 A CA 2.504 54.498 52.037 -0.072 0.000 0.628 78 A CB -1.077 17.909 19.000 -0.023 0.000 0.814 78 A HN 1.011 nan 8.150 nan 0.000 0.444 79 S N -0.147 115.476 115.700 -0.128 0.000 2.423 79 S HA -0.128 4.342 4.470 0.001 0.000 0.231 79 S C 1.762 176.250 174.600 -0.187 0.000 1.014 79 S CA 1.263 59.391 58.200 -0.120 0.000 0.965 79 S CB -0.325 62.825 63.200 -0.082 0.000 0.785 79 S HN 0.581 nan 8.310 nan 0.000 0.495 80 K N 1.501 121.697 120.400 -0.341 0.000 2.147 80 K HA 0.075 4.395 4.320 0.001 0.000 0.205 80 K C 2.528 178.816 176.600 -0.520 0.000 1.049 80 K CA 1.053 57.032 56.287 -0.513 0.000 0.936 80 K CB -0.575 31.416 32.500 -0.849 0.000 0.722 80 K HN 0.522 nan 8.250 nan 0.000 0.446 81 A N 1.923 124.456 122.820 -0.477 0.000 1.883 81 A HA -0.244 4.077 4.320 0.001 0.000 0.217 81 A C 1.938 179.510 177.584 -0.019 0.000 1.186 81 A CA 2.018 54.006 52.037 -0.082 0.000 0.624 81 A CB -0.752 18.275 19.000 0.046 0.000 0.822 81 A HN 0.340 nan 8.150 nan 0.000 0.444 82 N N -0.301 118.369 118.700 -0.049 0.000 2.244 82 N HA -0.131 4.610 4.740 0.001 0.000 0.183 82 N C 1.176 176.692 175.510 0.009 0.000 1.016 82 N CA 1.384 54.425 53.050 -0.014 0.000 0.866 82 N CB -0.105 38.364 38.487 -0.031 0.000 0.980 82 N HN 0.422 nan 8.380 nan 0.000 0.430 83 D N -0.193 120.194 120.400 -0.023 0.000 2.117 83 D HA -0.095 4.545 4.640 0.001 0.000 0.197 83 D C 1.678 177.999 176.300 0.035 0.000 0.987 83 D CA 1.090 55.092 54.000 0.003 0.000 0.829 83 D CB -0.252 40.523 40.800 -0.042 0.000 0.961 83 D HN 0.372 nan 8.370 nan 0.000 0.460 84 A N 0.301 123.142 122.820 0.037 0.000 1.970 84 A HA 0.259 4.579 4.320 0.001 0.000 0.216 84 A C 2.018 179.645 177.584 0.072 0.000 1.170 84 A CA 1.624 53.702 52.037 0.068 0.000 0.645 84 A CB 0.080 19.159 19.000 0.132 0.000 0.816 84 A HN 0.231 nan 8.150 nan 0.000 0.447 85 A N -3.038 119.833 122.820 0.085 0.000 2.390 85 A HA 0.471 4.791 4.320 0.001 0.000 0.225 85 A C 1.639 179.295 177.584 0.120 0.000 1.232 85 A CA 1.039 53.128 52.037 0.087 0.000 0.964 85 A CB -0.129 18.918 19.000 0.077 0.000 1.064 85 A HN 1.809 nan 8.150 nan 0.000 0.525 86 G N -0.801 108.086 108.800 0.146 0.000 2.159 86 G HA2 -0.151 3.810 3.960 0.001 0.000 0.256 86 G HA3 -0.151 3.810 3.960 0.001 0.000 0.256 86 G C -0.207 174.707 174.900 0.022 0.000 0.977 86 G CA 0.604 45.783 45.100 0.131 0.000 0.652 86 G HN 0.866 nan 8.290 nan 0.000 0.531 87 D N -2.749 117.669 120.400 0.030 0.000 2.742 87 D HA 0.576 5.216 4.640 0.001 0.000 0.262 87 D C 0.805 177.118 176.300 0.022 0.000 1.240 87 D CA 1.355 55.363 54.000 0.013 0.000 0.752 87 D CB 0.497 41.307 40.800 0.015 0.000 1.290 87 D HN 1.355 nan 8.370 nan 0.000 0.420 88 G N 0.033 108.842 108.800 0.016 0.000 2.192 88 G HA2 -0.252 3.708 3.960 0.001 0.000 0.193 88 G HA3 -0.252 3.708 3.960 0.001 0.000 0.193 88 G C 1.133 176.045 174.900 0.020 0.000 0.999 88 G CA 0.750 45.866 45.100 0.026 0.000 0.659 88 G HN 0.554 nan 8.290 nan 0.000 0.503 89 T N 1.158 115.713 114.554 0.002 0.000 2.684 89 T HA -0.110 4.241 4.350 0.001 0.000 0.267 89 T C 2.576 177.276 174.700 -0.000 0.000 1.036 89 T CA 2.573 64.667 62.100 -0.009 0.000 1.148 89 T CB -0.395 68.459 68.868 -0.024 0.000 0.863 89 T HN 0.455 nan 8.240 nan 0.000 0.436 90 T N 1.541 116.095 114.554 0.000 0.000 2.708 90 T HA -0.102 4.248 4.350 0.001 0.000 0.266 90 T C 2.265 176.972 174.700 0.011 0.000 1.037 90 T CA 1.671 63.773 62.100 0.003 0.000 1.146 90 T CB -0.704 68.164 68.868 0.000 0.000 0.865 90 T HN 0.415 nan 8.240 nan 0.000 0.435 91 T N 2.225 116.788 114.554 0.016 0.000 2.684 91 T HA -0.085 4.265 4.350 0.001 0.000 0.267 91 T C 2.412 177.131 174.700 0.030 0.000 1.036 91 T CA 1.259 63.373 62.100 0.023 0.000 1.148 91 T CB -0.642 68.242 68.868 0.026 0.000 0.863 91 T HN 0.437 nan 8.240 nan 0.000 0.436 92 A N 1.407 124.249 122.820 0.038 0.000 1.908 92 A HA -0.154 4.166 4.320 0.001 0.000 0.218 92 A C 2.566 180.173 177.584 0.040 0.000 1.181 92 A CA 2.176 54.245 52.037 0.052 0.000 0.627 92 A CB -1.287 17.753 19.000 0.067 0.000 0.818 92 A HN 0.506 nan 8.150 nan 0.000 0.445 93 T N -0.278 114.291 114.554 0.025 0.000 2.737 93 T HA -0.127 4.224 4.350 0.001 0.000 0.265 93 T C 1.996 176.708 174.700 0.020 0.000 1.038 93 T CA 1.895 64.007 62.100 0.019 0.000 1.144 93 T CB -0.760 68.114 68.868 0.010 0.000 0.866 93 T HN 0.699 nan 8.240 nan 0.000 0.434 94 V N 0.452 120.377 119.914 0.018 0.000 2.548 94 V HA 0.016 4.137 4.120 0.001 0.000 0.249 94 V C 2.166 178.272 176.094 0.020 0.000 1.055 94 V CA 1.279 63.589 62.300 0.017 0.000 1.065 94 V CB -0.979 30.853 31.823 0.014 0.000 0.681 94 V HN 0.440 nan 8.190 nan 0.000 0.462 95 L N 0.691 121.928 121.223 0.024 0.000 2.027 95 L HA -0.003 4.337 4.340 0.001 0.000 0.206 95 L C 3.090 179.976 176.870 0.026 0.000 1.074 95 L CA 1.750 56.606 54.840 0.026 0.000 0.745 95 L CB -0.951 41.127 42.059 0.031 0.000 0.898 95 L HN 0.426 nan 8.230 nan 0.000 0.433 96 A N -0.483 122.356 122.820 0.031 0.000 1.892 96 A HA -0.326 3.994 4.320 0.001 0.000 0.218 96 A C 2.259 179.857 177.584 0.024 0.000 1.188 96 A CA 2.143 54.199 52.037 0.031 0.000 0.631 96 A CB -0.728 18.293 19.000 0.035 0.000 0.822 96 A HN 0.525 nan 8.150 nan 0.000 0.447 97 Q N -0.643 119.169 119.800 0.021 0.000 2.096 97 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 97 Q C 2.190 178.199 176.000 0.016 0.000 0.982 97 Q CA 1.798 57.611 55.803 0.017 0.000 0.850 97 Q CB -0.352 28.395 28.738 0.015 0.000 0.901 97 Q HN 0.616 nan 8.270 nan 0.000 0.422 98 A N 0.613 123.442 122.820 0.016 0.000 1.898 98 A HA -0.141 4.179 4.320 0.001 0.000 0.216 98 A C 1.966 179.559 177.584 0.014 0.000 1.181 98 A CA 1.315 53.360 52.037 0.014 0.000 0.620 98 A CB -0.572 18.437 19.000 0.014 0.000 0.819 98 A HN 0.474 nan 8.150 nan 0.000 0.442 99 I N -0.454 120.126 120.570 0.016 0.000 2.163 99 I HA -0.233 3.937 4.170 0.001 0.000 0.240 99 I C 2.312 178.439 176.117 0.015 0.000 1.081 99 I CA 1.331 62.640 61.300 0.016 0.000 1.353 99 I CB -0.429 37.582 38.000 0.018 0.000 1.054 99 I HN 0.262 nan 8.210 nan 0.000 0.407 100 I N 0.531 121.111 120.570 0.017 0.000 2.163 100 I HA -0.300 3.870 4.170 0.001 0.000 0.243 100 I C 2.621 178.746 176.117 0.014 0.000 1.085 100 I CA 1.703 63.013 61.300 0.017 0.000 1.347 100 I CB -0.704 37.308 38.000 0.019 0.000 1.044 100 I HN 0.249 nan 8.210 nan 0.000 0.408 101 T N 0.211 114.773 114.554 0.013 0.000 2.635 101 T HA -0.191 4.159 4.350 0.001 0.000 0.267 101 T C 1.838 176.544 174.700 0.010 0.000 1.040 101 T CA 1.465 63.571 62.100 0.011 0.000 1.156 101 T CB -0.201 68.673 68.868 0.010 0.000 0.863 101 T HN 0.320 nan 8.240 nan 0.000 0.430 102 E N 0.499 120.705 120.200 0.010 0.000 2.107 102 E HA 0.016 4.366 4.350 0.001 0.000 0.191 102 E C 2.607 179.212 176.600 0.009 0.000 0.982 102 E CA 0.946 57.351 56.400 0.009 0.000 0.809 102 E CB -0.803 28.902 29.700 0.009 0.000 0.756 102 E HN 0.556 nan 8.360 nan 0.000 0.459 103 G N 1.727 110.533 108.800 0.010 0.000 2.446 103 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 103 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 103 G C 1.727 176.633 174.900 0.011 0.000 1.168 103 G CA 0.620 45.726 45.100 0.011 0.000 0.771 103 G HN 0.165 nan 8.290 nan 0.000 0.551 104 L N -0.227 121.003 121.223 0.011 0.000 2.093 104 L HA -0.023 4.317 4.340 0.001 0.000 0.208 104 L C 2.945 179.820 176.870 0.008 0.000 1.085 104 L CA 1.106 55.952 54.840 0.010 0.000 0.755 104 L CB -0.353 41.712 42.059 0.011 0.000 0.904 104 L HN 0.213 nan 8.230 nan 0.000 0.435 105 K N 0.262 120.667 120.400 0.007 0.000 2.103 105 K HA -0.167 4.153 4.320 0.001 0.000 0.207 105 K C 2.224 178.827 176.600 0.006 0.000 1.048 105 K CA 1.473 57.763 56.287 0.006 0.000 0.930 105 K CB -0.212 32.291 32.500 0.006 0.000 0.716 105 K HN 0.288 nan 8.250 nan 0.000 0.444 106 A N 0.729 123.553 122.820 0.007 0.000 1.930 106 A HA -0.091 4.229 4.320 0.001 0.000 0.217 106 A C 2.310 179.898 177.584 0.007 0.000 1.175 106 A CA 1.173 53.213 52.037 0.006 0.000 0.627 106 A CB -0.468 18.537 19.000 0.007 0.000 0.815 106 A HN 0.067 nan 8.150 nan 0.000 0.443 107 V N -0.080 119.839 119.914 0.008 0.000 2.343 107 V HA -0.234 3.886 4.120 0.001 0.000 0.247 107 V C 3.017 179.115 176.094 0.008 0.000 1.051 107 V CA 1.865 64.171 62.300 0.009 0.000 1.036 107 V CB -1.162 30.668 31.823 0.011 0.000 0.654 107 V HN 0.593 nan 8.190 nan 0.000 0.451 108 A N -0.062 122.762 122.820 0.007 0.000 2.019 108 A HA -0.029 4.291 4.320 0.001 0.000 0.219 108 A C 2.322 179.908 177.584 0.004 0.000 1.164 108 A CA 1.726 53.766 52.037 0.005 0.000 0.644 108 A CB -0.567 18.435 19.000 0.004 0.000 0.805 108 A HN 0.572 nan 8.150 nan 0.000 0.449 109 A N -1.806 121.016 122.820 0.004 0.000 2.119 109 A HA 0.368 4.688 4.320 0.001 0.000 0.217 109 A C 1.797 179.382 177.584 0.003 0.000 1.153 109 A CA 1.467 53.506 52.037 0.003 0.000 0.692 109 A CB -0.719 18.283 19.000 0.003 0.000 0.799 109 A HN 1.862 nan 8.150 nan 0.000 0.458 110 G N -2.081 106.721 108.800 0.004 0.000 2.143 110 G HA2 -0.172 3.789 3.960 0.001 0.000 0.175 110 G HA3 -0.172 3.789 3.960 0.001 0.000 0.175 110 G C 0.056 174.958 174.900 0.004 0.000 1.004 110 G CA 0.064 45.166 45.100 0.004 0.000 0.671 110 G HN 0.335 nan 8.290 nan 0.000 0.512 111 M N 0.706 120.309 119.600 0.005 0.000 2.255 111 M HA 0.273 4.754 4.480 0.001 0.000 0.336 111 M C 0.677 176.981 176.300 0.007 0.000 1.135 111 M CA -0.593 54.711 55.300 0.005 0.000 1.145 111 M CB 0.570 33.174 32.600 0.005 0.000 1.473 111 M HN 0.143 nan 8.290 nan 0.000 0.462 112 N N 2.813 121.517 118.700 0.007 0.000 2.431 112 N HA 0.083 4.824 4.740 0.001 0.000 0.265 112 N C -2.061 173.454 175.510 0.009 0.000 1.184 112 N CA -1.159 51.896 53.050 0.008 0.000 0.943 112 N CB 1.127 39.618 38.487 0.007 0.000 1.080 112 N HN 0.303 nan 8.380 nan 0.000 0.477 113 P HA -0.096 nan 4.420 nan 0.000 0.217 113 P C 1.613 178.921 177.300 0.012 0.000 1.150 113 P CA 1.154 64.262 63.100 0.013 0.000 0.832 113 P CB 0.251 31.961 31.700 0.016 0.000 0.787 114 M N -0.756 118.851 119.600 0.012 0.000 2.132 114 M HA -0.114 4.366 4.480 0.001 0.000 0.263 114 M C 1.481 177.786 176.300 0.008 0.000 1.065 114 M CA 1.606 56.912 55.300 0.010 0.000 1.122 114 M CB -1.650 30.956 32.600 0.010 0.000 1.365 114 M HN -0.030 nan 8.290 nan 0.000 0.411 115 D N 0.501 120.905 120.400 0.007 0.000 2.117 115 D HA -0.060 4.580 4.640 0.001 0.000 0.198 115 D C 2.304 178.608 176.300 0.006 0.000 0.982 115 D CA 0.980 54.984 54.000 0.006 0.000 0.828 115 D CB -0.175 40.628 40.800 0.005 0.000 0.967 115 D HN 0.311 nan 8.370 nan 0.000 0.464 116 L N 0.715 121.942 121.223 0.007 0.000 2.042 116 L HA -0.183 4.157 4.340 0.001 0.000 0.210 116 L C 2.528 179.403 176.870 0.007 0.000 1.076 116 L CA 1.186 56.030 54.840 0.007 0.000 0.749 116 L CB -0.316 41.748 42.059 0.009 0.000 0.893 116 L HN -0.020 nan 8.230 nan 0.000 0.432 117 K N 0.213 120.618 120.400 0.008 0.000 2.057 117 K HA -0.219 4.101 4.320 0.001 0.000 0.207 117 K C 2.353 178.956 176.600 0.005 0.000 1.049 117 K CA 1.335 57.627 56.287 0.008 0.000 0.931 117 K CB -0.003 32.502 32.500 0.009 0.000 0.714 117 K HN 0.087 nan 8.250 nan 0.000 0.440 118 R N -0.340 120.163 120.500 0.004 0.000 2.096 118 R HA -0.086 4.255 4.340 0.001 0.000 0.235 118 R C 2.234 178.535 176.300 0.002 0.000 1.127 118 R CA 1.514 57.616 56.100 0.003 0.000 0.968 118 R CB -0.370 29.931 30.300 0.003 0.000 0.861 118 R HN 0.374 nan 8.270 nan 0.000 0.440 119 G N 0.758 109.559 108.800 0.003 0.000 2.404 119 G HA2 -0.236 3.724 3.960 0.001 0.000 0.215 119 G HA3 -0.236 3.724 3.960 0.001 0.000 0.215 119 G C 1.401 176.303 174.900 0.003 0.000 1.174 119 G CA 0.800 45.902 45.100 0.003 0.000 0.780 119 G HN 0.235 nan 8.290 nan 0.000 0.537 120 I N 1.160 121.732 120.570 0.004 0.000 2.163 120 I HA -0.184 3.987 4.170 0.001 0.000 0.243 120 I C 2.356 178.473 176.117 -0.000 0.000 1.085 120 I CA 1.433 62.736 61.300 0.003 0.000 1.347 120 I CB -0.167 37.837 38.000 0.006 0.000 1.044 120 I HN 0.058 nan 8.210 nan 0.000 0.408 121 D N 0.609 121.008 120.400 -0.002 0.000 2.117 121 D HA -0.213 4.427 4.640 0.001 0.000 0.197 121 D C 2.073 178.369 176.300 -0.007 0.000 0.987 121 D CA 1.200 55.196 54.000 -0.007 0.000 0.829 121 D CB -0.256 40.540 40.800 -0.007 0.000 0.961 121 D HN 0.283 nan 8.370 nan 0.000 0.460 122 K N 0.718 121.115 120.400 -0.004 0.000 2.032 122 K HA -0.124 4.197 4.320 0.001 0.000 0.209 122 K C 2.031 178.629 176.600 -0.003 0.000 1.048 122 K CA 1.390 57.675 56.287 -0.003 0.000 0.927 122 K CB -0.078 32.421 32.500 -0.001 0.000 0.712 122 K HN 0.026 nan 8.250 nan 0.000 0.441 123 A N 0.527 123.347 122.820 -0.001 0.000 1.908 123 A HA -0.129 4.191 4.320 0.001 0.000 0.218 123 A C 2.245 179.829 177.584 -0.001 0.000 1.181 123 A CA 1.787 53.824 52.037 0.000 0.000 0.627 123 A CB -0.666 18.335 19.000 0.002 0.000 0.818 123 A HN 0.193 nan 8.150 nan 0.000 0.445 124 V N -0.312 119.599 119.914 -0.005 0.000 2.358 124 V HA -0.210 3.911 4.120 0.001 0.000 0.246 124 V C 2.755 178.841 176.094 -0.013 0.000 1.047 124 V CA 2.418 64.712 62.300 -0.009 0.000 1.035 124 V CB -1.229 30.585 31.823 -0.015 0.000 0.658 124 V HN 0.626 nan 8.190 nan 0.000 0.452 125 T N 0.653 115.199 114.554 -0.014 0.000 2.684 125 T HA -0.216 4.134 4.350 0.001 0.000 0.267 125 T C 2.063 176.758 174.700 -0.009 0.000 1.036 125 T CA 1.750 63.842 62.100 -0.014 0.000 1.148 125 T CB -0.494 68.366 68.868 -0.012 0.000 0.863 125 T HN 0.569 nan 8.240 nan 0.000 0.436 126 A N 1.404 124.221 122.820 -0.005 0.000 1.933 126 A HA 0.154 4.474 4.320 0.001 0.000 0.218 126 A C 2.648 180.232 177.584 0.000 0.000 1.175 126 A CA 1.850 53.886 52.037 -0.002 0.000 0.628 126 A CB -1.080 17.920 19.000 0.000 0.000 0.814 126 A HN 0.522 nan 8.150 nan 0.000 0.444 127 A N -0.619 122.200 122.820 -0.000 0.000 1.898 127 A HA 0.025 4.345 4.320 0.001 0.000 0.216 127 A C 2.215 179.800 177.584 0.001 0.000 1.181 127 A CA 1.680 53.719 52.037 0.002 0.000 0.620 127 A CB -0.907 18.095 19.000 0.003 0.000 0.819 127 A HN 0.376 nan 8.150 nan 0.000 0.442 128 V N 0.406 120.317 119.914 -0.005 0.000 2.343 128 V HA -0.224 3.896 4.120 0.001 0.000 0.247 128 V C 2.576 178.669 176.094 -0.003 0.000 1.051 128 V CA 2.159 64.455 62.300 -0.007 0.000 1.036 128 V CB -0.708 31.105 31.823 -0.017 0.000 0.654 128 V HN 0.507 nan 8.190 nan 0.000 0.451 129 E N -0.138 120.061 120.200 -0.002 0.000 2.077 129 E HA -0.235 4.115 4.350 0.001 0.000 0.193 129 E C 2.210 178.813 176.600 0.004 0.000 0.989 129 E CA 1.237 57.637 56.400 0.000 0.000 0.800 129 E CB -0.213 29.487 29.700 -0.000 0.000 0.746 129 E HN 0.601 nan 8.360 nan 0.000 0.452 130 E N 0.240 120.443 120.200 0.005 0.000 2.150 130 E HA -0.095 4.256 4.350 0.001 0.000 0.193 130 E C 1.832 178.439 176.600 0.011 0.000 0.985 130 E CA 0.248 56.653 56.400 0.009 0.000 0.814 130 E CB -0.077 29.629 29.700 0.010 0.000 0.752 130 E HN 0.042 nan 8.360 nan 0.000 0.466 131 L N 0.785 122.014 121.223 0.010 0.000 2.056 131 L HA -0.114 4.227 4.340 0.001 0.000 0.207 131 L C 1.935 178.812 176.870 0.011 0.000 1.078 131 L CA 1.705 56.552 54.840 0.011 0.000 0.749 131 L CB -0.833 41.232 42.059 0.010 0.000 0.901 131 L HN 0.131 nan 8.230 nan 0.000 0.433 132 K N -0.703 119.702 120.400 0.008 0.000 2.063 132 K HA -0.151 4.170 4.320 0.001 0.000 0.208 132 K C 2.027 178.632 176.600 0.009 0.000 1.048 132 K CA 1.494 57.786 56.287 0.007 0.000 0.928 132 K CB -0.143 32.359 32.500 0.005 0.000 0.713 132 K HN 0.302 nan 8.250 nan 0.000 0.442 133 A N 1.271 124.096 122.820 0.010 0.000 1.968 133 A HA -0.072 4.249 4.320 0.001 0.000 0.217 133 A C 1.947 179.540 177.584 0.014 0.000 1.169 133 A CA 0.748 52.791 52.037 0.011 0.000 0.638 133 A CB -0.322 18.684 19.000 0.010 0.000 0.812 133 A HN 0.215 nan 8.150 nan 0.000 0.446 134 L N -0.236 120.996 121.223 0.016 0.000 2.395 134 L HA 0.057 4.398 4.340 0.001 0.000 0.218 134 L C 1.036 177.917 176.870 0.019 0.000 1.130 134 L CA 0.767 55.619 54.840 0.020 0.000 0.826 134 L CB -0.611 41.462 42.059 0.023 0.000 0.941 134 L HN 0.363 nan 8.230 nan 0.000 0.451 135 S N -0.481 115.228 115.700 0.016 0.000 2.564 135 S HA 0.230 4.700 4.470 0.001 0.000 0.278 135 S C -0.215 174.393 174.600 0.013 0.000 1.333 135 S CA -0.423 57.786 58.200 0.014 0.000 1.048 135 S CB 1.019 64.226 63.200 0.012 0.000 0.900 135 S HN 0.051 nan 8.310 nan 0.000 0.505 136 V N 7.745 127.666 119.914 0.013 0.000 2.417 136 V HA 0.414 4.534 4.120 0.001 0.000 0.291 136 V C -2.112 173.987 176.094 0.009 0.000 1.024 136 V CA -1.834 60.472 62.300 0.011 0.000 0.861 136 V CB 1.375 33.205 31.823 0.012 0.000 0.985 136 V HN 0.755 nan 8.190 nan 0.000 0.436 137 P HA 0.244 nan 4.420 nan 0.000 0.274 137 P C -0.713 176.590 177.300 0.006 0.000 1.246 137 P CA -0.458 62.645 63.100 0.007 0.000 0.795 137 P CB 0.522 32.225 31.700 0.006 0.000 1.006 138 C N 1.785 121.088 119.300 0.005 0.000 2.621 138 C HA 0.261 4.721 4.460 0.001 0.000 0.272 138 C C 1.632 176.623 174.990 0.002 0.000 1.119 138 C CA 0.190 59.210 59.018 0.004 0.000 1.593 138 C CB -1.134 26.608 27.740 0.004 0.000 1.749 138 C HN 0.559 nan 8.230 nan 0.000 0.420 139 S N 1.632 117.334 115.700 0.002 0.000 2.303 139 S HA -0.015 4.456 4.470 0.001 0.000 0.207 139 S C 0.569 175.169 174.600 0.001 0.000 1.025 139 S CA 0.561 58.762 58.200 0.001 0.000 0.953 139 S CB -0.264 62.937 63.200 0.002 0.000 0.932 139 S HN 0.899 nan 8.310 nan 0.000 0.472 140 D N 1.472 121.873 120.400 0.001 0.000 2.371 140 D HA 0.205 4.845 4.640 0.001 0.000 0.242 140 D C 0.943 177.243 176.300 -0.000 0.000 1.218 140 D CA 0.172 54.172 54.000 0.000 0.000 0.945 140 D CB 0.311 41.112 40.800 0.001 0.000 1.137 140 D HN 0.235 nan 8.370 nan 0.000 0.464 141 S N -0.872 114.827 115.700 -0.001 0.000 2.522 141 S HA -0.157 4.314 4.470 0.001 0.000 0.227 141 S C 1.564 176.164 174.600 -0.001 0.000 0.986 141 S CA 0.596 58.795 58.200 -0.001 0.000 0.929 141 S CB -0.402 62.797 63.200 -0.001 0.000 0.769 141 S HN 0.595 nan 8.310 nan 0.000 0.529 142 K N 2.001 122.401 120.400 -0.000 0.000 2.025 142 K HA 0.063 4.384 4.320 0.001 0.000 0.207 142 K C 2.264 178.864 176.600 -0.000 0.000 1.049 142 K CA 1.174 57.461 56.287 -0.000 0.000 0.933 142 K CB -0.665 31.835 32.500 0.000 0.000 0.714 142 K HN 0.368 nan 8.250 nan 0.000 0.438 143 A N 1.109 123.930 122.820 0.001 0.000 1.930 143 A HA -0.085 4.235 4.320 0.001 0.000 0.217 143 A C 2.101 179.686 177.584 0.001 0.000 1.175 143 A CA 1.368 53.406 52.037 0.001 0.000 0.627 143 A CB -0.571 18.430 19.000 0.002 0.000 0.815 143 A HN 0.371 nan 8.150 nan 0.000 0.443 144 I N -0.167 120.404 120.570 0.001 0.000 2.163 144 I HA -0.313 3.858 4.170 0.001 0.000 0.243 144 I C 2.977 179.094 176.117 0.001 0.000 1.085 144 I CA 1.138 62.439 61.300 0.001 0.000 1.347 144 I CB -0.294 37.706 38.000 -0.000 0.000 1.044 144 I HN 0.362 nan 8.210 nan 0.000 0.408 145 A N -0.034 122.786 122.820 0.000 0.000 1.902 145 A HA -0.280 4.040 4.320 0.001 0.000 0.217 145 A C 2.249 179.833 177.584 -0.001 0.000 1.181 145 A CA 1.702 53.739 52.037 -0.000 0.000 0.623 145 A CB -0.673 18.327 19.000 -0.001 0.000 0.818 145 A HN 0.455 nan 8.150 nan 0.000 0.443 146 Q N -0.623 119.176 119.800 -0.001 0.000 2.096 146 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 146 Q C 2.134 178.133 176.000 -0.002 0.000 0.982 146 Q CA 1.783 57.585 55.803 -0.002 0.000 0.850 146 Q CB -0.320 28.417 28.738 -0.003 0.000 0.901 146 Q HN 0.507 nan 8.270 nan 0.000 0.422 147 V N -0.057 119.857 119.914 0.000 0.000 2.307 147 V HA -0.194 3.926 4.120 0.001 0.000 0.245 147 V C 2.174 178.270 176.094 0.003 0.000 1.045 147 V CA 1.927 64.228 62.300 0.002 0.000 1.024 147 V CB -1.144 30.681 31.823 0.004 0.000 0.651 147 V HN 0.547 nan 8.190 nan 0.000 0.449 148 G N -0.295 108.507 108.800 0.004 0.000 2.440 148 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 148 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 148 G C 1.694 176.595 174.900 0.002 0.000 1.154 148 G CA 1.611 46.714 45.100 0.006 0.000 0.767 148 G HN 0.468 nan 8.290 nan 0.000 0.552 149 T N 1.374 115.927 114.554 -0.001 0.000 2.684 149 T HA -0.090 4.261 4.350 0.001 0.000 0.267 149 T C 2.388 177.084 174.700 -0.006 0.000 1.036 149 T CA 1.160 63.258 62.100 -0.004 0.000 1.148 149 T CB -0.194 68.671 68.868 -0.005 0.000 0.863 149 T HN 0.241 nan 8.240 nan 0.000 0.436 150 I N 1.303 121.869 120.570 -0.007 0.000 2.226 150 I HA -0.139 4.031 4.170 0.001 0.000 0.245 150 I C 2.161 178.272 176.117 -0.009 0.000 1.100 150 I CA 1.011 62.305 61.300 -0.010 0.000 1.374 150 I CB -0.245 37.748 38.000 -0.011 0.000 1.057 150 I HN 0.147 nan 8.210 nan 0.000 0.413 151 S N 0.460 116.157 115.700 -0.004 0.000 2.660 151 S HA 0.213 4.684 4.470 0.001 0.000 0.223 151 S C 1.069 175.667 174.600 -0.004 0.000 0.963 151 S CA 0.620 58.819 58.200 -0.002 0.000 0.932 151 S CB 0.034 63.238 63.200 0.007 0.000 0.775 151 S HN 0.482 nan 8.310 nan 0.000 0.531 152 A N 1.621 124.437 122.820 -0.006 0.000 2.585 152 A HA 0.427 4.747 4.320 0.001 0.000 0.281 152 A C 0.111 177.689 177.584 -0.010 0.000 0.945 152 A CA -0.736 51.297 52.037 -0.007 0.000 1.031 152 A CB -0.080 18.917 19.000 -0.004 0.000 1.221 152 A HN 0.215 nan 8.150 nan 0.000 0.496 153 N N 0.276 118.968 118.700 -0.013 0.000 2.756 153 N HA -0.178 4.562 4.740 0.001 0.000 0.248 153 N C 0.372 175.873 175.510 -0.014 0.000 1.062 153 N CA 1.260 54.301 53.050 -0.015 0.000 0.696 153 N CB -2.122 36.356 38.487 -0.015 0.000 0.946 153 N HN 0.780 nan 8.380 nan 0.000 0.548 154 S N -2.451 113.241 115.700 -0.014 0.000 3.476 154 S HA -0.229 4.241 4.470 0.001 0.000 0.309 154 S C -0.085 174.508 174.600 -0.010 0.000 1.222 154 S CA 1.047 59.239 58.200 -0.013 0.000 0.922 154 S CB -0.764 62.427 63.200 -0.016 0.000 1.023 154 S HN 0.709 nan 8.310 nan 0.000 0.591 155 D N 1.407 121.802 120.400 -0.009 0.000 2.374 155 D HA 0.265 4.905 4.640 0.001 0.000 0.240 155 D C 1.024 177.321 176.300 -0.005 0.000 1.229 155 D CA -0.111 53.885 54.000 -0.007 0.000 0.895 155 D CB 0.475 41.271 40.800 -0.006 0.000 1.046 155 D HN 0.470 nan 8.370 nan 0.000 0.498 156 E N 1.181 121.378 120.200 -0.005 0.000 2.268 156 E HA -0.109 4.241 4.350 0.001 0.000 0.195 156 E C 1.448 178.046 176.600 -0.003 0.000 0.995 156 E CA 0.911 57.308 56.400 -0.004 0.000 0.836 156 E CB 0.322 30.019 29.700 -0.005 0.000 0.763 156 E HN 0.513 nan 8.360 nan 0.000 0.491 157 T N 0.420 114.972 114.554 -0.003 0.000 2.746 157 T HA -0.135 4.215 4.350 0.001 0.000 0.267 157 T C 2.088 176.787 174.700 -0.001 0.000 1.039 157 T CA 1.071 63.170 62.100 -0.002 0.000 1.142 157 T CB -0.198 68.669 68.868 -0.003 0.000 0.866 157 T HN 0.005 nan 8.240 nan 0.000 0.444 158 V N 1.563 121.476 119.914 -0.001 0.000 2.307 158 V HA -0.047 4.073 4.120 0.001 0.000 0.245 158 V C 2.938 179.033 176.094 0.002 0.000 1.045 158 V CA 1.878 64.178 62.300 0.001 0.000 1.024 158 V CB -1.459 30.365 31.823 0.001 0.000 0.651 158 V HN 0.588 nan 8.190 nan 0.000 0.449 159 G N -0.358 108.442 108.800 0.000 0.000 2.446 159 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 159 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 159 G C 1.649 176.549 174.900 0.000 0.000 1.168 159 G CA 1.157 46.257 45.100 0.001 0.000 0.771 159 G HN 0.480 nan 8.290 nan 0.000 0.551 160 K N -0.179 120.220 120.400 -0.001 0.000 2.032 160 K HA 0.026 4.346 4.320 0.001 0.000 0.209 160 K C 2.548 179.147 176.600 -0.001 0.000 1.048 160 K CA 0.924 57.211 56.287 -0.001 0.000 0.927 160 K CB -0.277 32.222 32.500 -0.002 0.000 0.712 160 K HN 0.329 nan 8.250 nan 0.000 0.441 161 L N 0.751 121.974 121.223 -0.000 0.000 1.994 161 L HA -0.219 4.122 4.340 0.001 0.000 0.208 161 L C 2.377 179.248 176.870 0.000 0.000 1.071 161 L CA 1.328 56.169 54.840 0.000 0.000 0.745 161 L CB -0.290 41.770 42.059 0.001 0.000 0.892 161 L HN 0.250 nan 8.230 nan 0.000 0.431 162 I N -0.608 119.963 120.570 0.002 0.000 2.226 162 I HA -0.295 3.875 4.170 0.001 0.000 0.245 162 I C 2.741 178.858 176.117 -0.000 0.000 1.100 162 I CA 1.167 62.468 61.300 0.002 0.000 1.374 162 I CB -0.482 37.522 38.000 0.005 0.000 1.057 162 I HN 0.220 nan 8.210 nan 0.000 0.413 163 A N 0.438 123.258 122.820 -0.000 0.000 1.902 163 A HA -0.239 4.081 4.320 0.001 0.000 0.217 163 A C 2.212 179.795 177.584 -0.002 0.000 1.181 163 A CA 1.823 53.860 52.037 -0.001 0.000 0.623 163 A CB -0.591 18.408 19.000 -0.001 0.000 0.818 163 A HN 0.451 nan 8.150 nan 0.000 0.443 164 E N -0.413 119.786 120.200 -0.002 0.000 2.106 164 E HA -0.041 4.310 4.350 0.001 0.000 0.192 164 E C 2.296 178.894 176.600 -0.003 0.000 0.984 164 E CA 0.814 57.213 56.400 -0.003 0.000 0.806 164 E CB -0.246 29.452 29.700 -0.002 0.000 0.750 164 E HN 0.628 nan 8.360 nan 0.000 0.458 165 A N 1.096 123.914 122.820 -0.003 0.000 1.873 165 A HA -0.163 4.158 4.320 0.001 0.000 0.215 165 A C 2.152 179.732 177.584 -0.006 0.000 1.186 165 A CA 1.224 53.258 52.037 -0.005 0.000 0.616 165 A CB -0.390 18.607 19.000 -0.004 0.000 0.823 165 A HN 0.131 nan 8.150 nan 0.000 0.442 166 M N -0.960 118.636 119.600 -0.006 0.000 2.279 166 M HA -0.148 4.332 4.480 0.001 0.000 0.264 166 M C 1.618 177.914 176.300 -0.006 0.000 1.062 166 M CA 1.720 57.016 55.300 -0.007 0.000 1.099 166 M CB -0.532 32.064 32.600 -0.007 0.000 1.394 166 M HN 0.432 nan 8.290 nan 0.000 0.426 167 D N 0.545 120.942 120.400 -0.005 0.000 2.219 167 D HA -0.093 4.547 4.640 0.001 0.000 0.205 167 D C 1.903 178.200 176.300 -0.005 0.000 0.970 167 D CA 1.062 55.059 54.000 -0.005 0.000 0.851 167 D CB 0.250 41.048 40.800 -0.004 0.000 0.943 167 D HN 0.194 nan 8.370 nan 0.000 0.488 168 K N -0.638 119.759 120.400 -0.005 0.000 2.137 168 K HA -0.005 4.315 4.320 0.001 0.000 0.202 168 K C 1.600 178.196 176.600 -0.006 0.000 1.052 168 K CA 1.080 57.364 56.287 -0.006 0.000 0.961 168 K CB 0.571 33.067 32.500 -0.006 0.000 0.741 168 K HN 0.182 nan 8.250 nan 0.000 0.452 169 V N -3.573 116.336 119.914 -0.008 0.000 3.477 169 V HA 0.394 4.514 4.120 0.001 0.000 0.297 169 V C 0.507 176.595 176.094 -0.009 0.000 1.433 169 V CA 0.048 62.343 62.300 -0.009 0.000 1.052 169 V CB -0.021 31.797 31.823 -0.010 0.000 0.895 169 V HN 0.338 nan 8.190 nan 0.000 0.438 170 G N 1.590 110.385 108.800 -0.008 0.000 2.728 170 G HA2 -0.167 3.793 3.960 0.001 0.000 0.294 170 G HA3 -0.167 3.793 3.960 0.001 0.000 0.294 170 G C 0.238 175.132 174.900 -0.010 0.000 1.342 170 G CA 0.052 45.148 45.100 -0.008 0.000 0.866 170 G HN 0.213 nan 8.290 nan 0.000 0.534 171 K N 0.298 120.693 120.400 -0.009 0.000 2.057 171 K HA -0.025 4.295 4.320 0.001 0.000 0.206 171 K C 2.223 178.815 176.600 -0.014 0.000 1.050 171 K CA 1.937 58.217 56.287 -0.010 0.000 0.935 171 K CB -0.238 32.257 32.500 -0.008 0.000 0.715 171 K HN 0.654 nan 8.250 nan 0.000 0.439 172 E N 0.906 121.099 120.200 -0.012 0.000 2.208 172 E HA -0.033 4.317 4.350 0.001 0.000 0.193 172 E C 1.208 177.798 176.600 -0.017 0.000 0.988 172 E CA 0.250 56.642 56.400 -0.014 0.000 0.828 172 E CB -0.387 29.307 29.700 -0.011 0.000 0.763 172 E HN 0.250 nan 8.360 nan 0.000 0.478 173 G N 1.546 110.337 108.800 -0.016 0.000 2.647 173 G HA2 0.143 4.103 3.960 0.001 0.000 0.234 173 G HA3 0.143 4.103 3.960 0.001 0.000 0.234 173 G C 0.105 174.991 174.900 -0.022 0.000 1.252 173 G CA -0.410 44.681 45.100 -0.016 0.000 0.846 173 G HN -0.026 nan 8.290 nan 0.000 0.589 174 V N 1.942 121.843 119.914 -0.022 0.000 2.432 174 V HA 0.378 4.499 4.120 0.001 0.000 0.275 174 V C 0.358 176.436 176.094 -0.026 0.000 1.043 174 V CA -0.120 62.163 62.300 -0.029 0.000 0.925 174 V CB 0.871 32.678 31.823 -0.027 0.000 0.985 174 V HN 0.490 nan 8.190 nan 0.000 0.466 175 I N 3.755 124.306 120.570 -0.031 0.000 2.465 175 I HA 0.518 4.689 4.170 0.001 0.000 0.291 175 I C 0.012 176.117 176.117 -0.020 0.000 1.014 175 I CA -0.160 61.126 61.300 -0.023 0.000 1.093 175 I CB 2.331 40.319 38.000 -0.019 0.000 1.267 175 I HN 0.495 nan 8.210 nan 0.000 0.431 176 T N 4.897 119.444 114.554 -0.012 0.000 2.887 176 T HA 0.601 4.952 4.350 0.001 0.000 0.288 176 T C -0.570 174.130 174.700 0.001 0.000 1.021 176 T CA -0.504 61.592 62.100 -0.007 0.000 1.000 176 T CB 2.217 71.078 68.868 -0.012 0.000 1.034 176 T HN 0.201 nan 8.240 nan 0.000 0.467 177 V N 2.938 122.857 119.914 0.008 0.000 2.495 177 V HA 0.555 4.676 4.120 0.001 0.000 0.298 177 V C -0.068 176.030 176.094 0.006 0.000 1.031 177 V CA -0.748 61.558 62.300 0.010 0.000 0.871 177 V CB 1.684 33.519 31.823 0.019 0.000 0.988 177 V HN 0.843 nan 8.190 nan 0.000 0.432 178 E N 1.429 121.630 120.200 0.003 0.000 2.359 178 E HA 0.405 4.755 4.350 0.001 0.000 0.266 178 E C -1.439 175.162 176.600 0.001 0.000 0.920 178 E CA -1.052 55.349 56.400 0.001 0.000 0.788 178 E CB 1.929 31.628 29.700 -0.002 0.000 1.279 178 E HN 0.649 nan 8.360 nan 0.000 0.438 179 D N 0.647 121.048 120.400 0.001 0.000 2.443 179 D HA 0.177 4.818 4.640 0.001 0.000 0.239 179 D C 0.120 176.419 176.300 -0.001 0.000 1.136 179 D CA 0.462 54.462 54.000 0.000 0.000 0.879 179 D CB 0.778 41.578 40.800 0.000 0.000 1.195 179 D HN 0.462 nan 8.370 nan 0.000 0.443 180 G N -0.351 108.449 108.800 -0.001 0.000 2.580 180 G HA2 0.365 4.326 3.960 0.001 0.000 0.278 180 G HA3 0.365 4.326 3.960 0.001 0.000 0.278 180 G C 0.846 175.745 174.900 -0.002 0.000 1.212 180 G CA -0.195 44.904 45.100 -0.001 0.000 0.939 180 G HN 0.483 nan 8.290 nan 0.000 0.513 181 T N -3.378 111.174 114.554 -0.002 0.000 3.001 181 T HA 0.515 4.865 4.350 0.001 0.000 0.251 181 T C 0.996 175.695 174.700 -0.002 0.000 1.040 181 T CA 0.792 62.891 62.100 -0.002 0.000 0.985 181 T CB 0.479 69.345 68.868 -0.003 0.000 1.011 181 T HN 1.171 nan 8.240 nan 0.000 0.509 182 G N 0.905 109.704 108.800 -0.002 0.000 2.694 182 G HA2 0.450 4.410 3.960 0.001 0.000 0.246 182 G HA3 0.450 4.410 3.960 0.001 0.000 0.246 182 G C -0.149 174.750 174.900 -0.002 0.000 1.205 182 G CA -0.103 44.996 45.100 -0.002 0.000 0.891 182 G HN 0.140 nan 8.290 nan 0.000 0.515 183 L N 0.444 121.666 121.223 -0.002 0.000 2.095 183 L HA 0.319 4.659 4.340 0.001 0.000 0.204 183 L C 1.439 178.308 176.870 -0.002 0.000 1.080 183 L CA 1.746 56.584 54.840 -0.002 0.000 0.759 183 L CB -0.566 41.492 42.059 -0.002 0.000 0.914 183 L HN 0.664 nan 8.230 nan 0.000 0.439 184 Q N -0.105 119.694 119.800 -0.002 0.000 2.226 184 Q HA 0.272 4.612 4.340 0.001 0.000 0.256 184 Q C -0.997 175.002 176.000 -0.002 0.000 0.962 184 Q CA -0.933 54.869 55.803 -0.002 0.000 0.887 184 Q CB 1.027 29.763 28.738 -0.002 0.000 1.282 184 Q HN 0.158 nan 8.270 nan 0.000 0.449 185 D N 1.398 121.797 120.400 -0.002 0.000 2.361 185 D HA 0.134 4.774 4.640 0.001 0.000 0.239 185 D C -0.462 175.837 176.300 -0.002 0.000 1.200 185 D CA 0.333 54.332 54.000 -0.002 0.000 0.915 185 D CB 0.825 41.624 40.800 -0.001 0.000 1.170 185 D HN 0.475 nan 8.370 nan 0.000 0.444 186 E N -0.342 119.857 120.200 -0.002 0.000 2.340 186 E HA 0.518 4.868 4.350 0.001 0.000 0.273 186 E C -1.228 175.370 176.600 -0.003 0.000 0.891 186 E CA -0.872 55.526 56.400 -0.003 0.000 0.757 186 E CB 2.517 32.215 29.700 -0.003 0.000 1.231 186 E HN 0.070 nan 8.360 nan 0.000 0.439 187 L N 2.468 123.689 121.223 -0.004 0.000 2.439 187 L HA 0.505 4.845 4.340 0.001 0.000 0.270 187 L C -1.829 175.039 176.870 -0.005 0.000 0.972 187 L CA -0.155 54.682 54.840 -0.004 0.000 0.836 187 L CB 1.509 43.566 42.059 -0.004 0.000 1.255 187 L HN 0.420 nan 8.230 nan 0.000 0.404 188 D N 3.631 124.027 120.400 -0.006 0.000 2.819 188 D HA 0.481 5.121 4.640 0.001 0.000 0.232 188 D C -1.177 175.119 176.300 -0.007 0.000 1.160 188 D CA -0.192 53.804 54.000 -0.006 0.000 0.858 188 D CB 3.088 43.884 40.800 -0.007 0.000 1.610 188 D HN 0.253 nan 8.370 nan 0.000 0.481 189 V N 1.889 121.799 119.914 -0.007 0.000 2.370 189 V HA 0.422 4.542 4.120 0.001 0.000 0.279 189 V C 0.476 176.565 176.094 -0.007 0.000 1.029 189 V CA -0.635 61.661 62.300 -0.007 0.000 0.870 189 V CB 1.213 33.032 31.823 -0.007 0.000 0.984 189 V HN 0.409 nan 8.190 nan 0.000 0.451 190 V N 1.579 121.488 119.914 -0.008 0.000 3.046 190 V HA 0.678 4.799 4.120 0.001 0.000 0.316 190 V C -0.121 175.968 176.094 -0.007 0.000 1.104 190 V CA -1.073 61.221 62.300 -0.009 0.000 1.006 190 V CB 2.058 33.874 31.823 -0.011 0.000 1.058 190 V HN 0.688 nan 8.190 nan 0.000 0.440 191 E N 1.732 121.928 120.200 -0.007 0.000 2.406 191 E HA 0.507 4.858 4.350 0.001 0.000 0.258 191 E C 0.270 176.869 176.600 -0.001 0.000 1.043 191 E CA 0.882 57.279 56.400 -0.004 0.000 0.929 191 E CB 0.660 30.357 29.700 -0.005 0.000 0.969 191 E HN 1.167 nan 8.360 nan 0.000 0.462 192 G N 1.567 110.369 108.800 0.004 0.000 2.600 192 G HA2 0.620 4.580 3.960 0.001 0.000 0.293 192 G HA3 0.620 4.580 3.960 0.001 0.000 0.293 192 G C -1.281 173.632 174.900 0.022 0.000 1.408 192 G CA -0.709 44.397 45.100 0.010 0.000 0.782 192 G HN 0.400 nan 8.290 nan 0.000 0.482 193 M N -0.059 119.561 119.600 0.033 0.000 2.490 193 M HA 0.550 5.030 4.480 0.001 0.000 0.286 193 M C -2.264 174.066 176.300 0.050 0.000 1.185 193 M CA -0.616 54.722 55.300 0.063 0.000 0.912 193 M CB 2.452 35.120 32.600 0.114 0.000 1.744 193 M HN 0.653 nan 8.290 nan 0.000 0.494 194 Q N 3.804 123.634 119.800 0.050 0.000 2.323 194 Q HA 0.656 4.996 4.340 0.001 0.000 0.271 194 Q C -2.140 173.894 176.000 0.058 0.000 1.048 194 Q CA -0.623 55.155 55.803 -0.040 0.000 0.792 194 Q CB 1.966 30.662 28.738 -0.070 0.000 1.280 194 Q HN 0.617 nan 8.270 nan 0.000 0.441 195 F N -0.124 119.816 119.950 -0.016 0.000 2.611 195 F HA 0.545 5.072 4.527 0.001 0.000 0.324 195 F C -0.547 175.243 175.800 -0.016 0.000 1.061 195 F CA -1.236 56.756 58.000 -0.014 0.000 0.954 195 F CB 1.015 40.009 39.000 -0.009 0.000 1.301 195 F HN 0.349 nan 8.300 nan 0.000 0.482 196 D N 1.581 122.102 120.400 0.201 0.000 3.032 196 D HA 0.213 4.854 4.640 0.001 0.000 0.241 196 D C -0.479 175.888 176.300 0.112 0.000 1.196 196 D CA 0.065 54.117 54.000 0.086 0.000 0.927 196 D CB -0.135 40.711 40.800 0.076 0.000 1.129 196 D HN 0.199 nan 8.370 nan 0.000 0.458 197 R N 0.460 121.022 120.500 0.104 0.000 2.575 197 R HA 0.664 5.004 4.340 0.001 0.000 0.293 197 R C 0.327 176.592 176.300 -0.059 0.000 0.983 197 R CA -0.748 55.414 56.100 0.103 0.000 0.887 197 R CB 1.989 32.493 30.300 0.339 0.000 1.184 197 R HN 0.232 nan 8.270 nan 0.000 0.445 198 G N 1.035 109.771 108.800 -0.108 0.000 2.705 198 G HA2 0.433 4.394 3.960 0.001 0.000 0.299 198 G HA3 0.433 4.394 3.960 0.001 0.000 0.299 198 G C -0.702 174.099 174.900 -0.165 0.000 1.315 198 G CA -0.623 44.322 45.100 -0.258 0.000 1.045 198 G HN 0.462 nan 8.290 nan 0.000 0.517 199 Y N -0.991 119.336 120.300 0.046 0.000 2.702 199 Y HA 0.249 4.799 4.550 0.001 0.000 0.336 199 Y C 1.158 177.151 175.900 0.154 0.000 1.235 199 Y CA -0.794 57.368 58.100 0.104 0.000 1.492 199 Y CB 0.336 38.897 38.460 0.168 0.000 1.308 199 Y HN 0.172 nan 8.280 nan 0.000 0.589 200 L N 1.895 123.363 121.223 0.408 0.000 2.554 200 L HA 0.110 4.450 4.340 0.001 0.000 0.226 200 L C 0.715 177.811 176.870 0.377 0.000 1.137 200 L CA 0.613 55.652 54.840 0.331 0.000 0.863 200 L CB -0.069 42.149 42.059 0.265 0.000 0.985 200 L HN 0.758 nan 8.230 nan 0.000 0.451 201 S N -0.951 115.056 115.700 0.511 0.000 2.619 201 S HA 0.402 4.872 4.470 0.001 0.000 0.280 201 S C -2.226 172.440 174.600 0.110 0.000 1.150 201 S CA -1.093 57.260 58.200 0.255 0.000 0.978 201 S CB 1.773 64.927 63.200 -0.077 0.000 1.041 201 S HN -0.219 nan 8.310 nan 0.000 0.485 202 P HA 0.052 nan 4.420 nan 0.000 0.231 202 P C -0.180 176.723 177.300 -0.663 0.000 1.158 202 P CA 0.825 63.625 63.100 -0.500 0.000 0.763 202 P CB -0.166 31.289 31.700 -0.408 0.000 0.805 203 Y N -3.776 116.353 120.300 -0.284 0.000 2.524 203 Y HA 0.253 4.803 4.550 0.001 0.000 0.266 203 Y C 1.441 177.181 175.900 -0.267 0.000 1.180 203 Y CA -0.240 57.704 58.100 -0.260 0.000 1.244 203 Y CB -0.503 37.811 38.460 -0.243 0.000 1.125 203 Y HN -0.150 nan 8.280 nan 0.000 0.524 204 F N 0.222 120.119 119.950 -0.089 0.000 2.456 204 F HA 0.074 4.602 4.527 0.001 0.000 0.298 204 F C 1.003 176.747 175.800 -0.093 0.000 1.104 204 F CA -0.241 57.723 58.000 -0.060 0.000 1.435 204 F CB -0.260 38.721 39.000 -0.031 0.000 1.078 204 F HN -0.124 nan 8.300 nan 0.000 0.546 205 I N 2.127 122.680 120.570 -0.027 0.000 2.741 205 I HA -0.191 3.979 4.170 0.001 0.000 0.288 205 I C 1.034 177.151 176.117 0.000 0.000 1.192 205 I CA 0.201 61.467 61.300 -0.056 0.000 1.426 205 I CB 0.317 38.218 38.000 -0.166 0.000 1.367 205 I HN 0.199 nan 8.210 nan 0.000 0.563 206 N N 5.901 124.614 118.700 0.022 0.000 2.428 206 N HA 0.002 4.742 4.740 0.001 0.000 0.181 206 N C 0.110 175.628 175.510 0.014 0.000 1.028 206 N CA 0.535 53.600 53.050 0.026 0.000 0.877 206 N CB 0.092 38.601 38.487 0.037 0.000 1.064 206 N HN 0.277 nan 8.380 nan 0.000 0.434 207 K N 1.576 121.982 120.400 0.011 0.000 2.263 207 K HA 0.232 4.552 4.320 0.001 0.000 0.282 207 K C -1.876 174.723 176.600 -0.002 0.000 1.089 207 K CA -1.737 54.554 56.287 0.007 0.000 0.907 207 K CB 1.841 34.347 32.500 0.009 0.000 1.148 207 K HN 0.105 nan 8.250 nan 0.000 0.470 208 P HA -0.153 nan 4.420 nan 0.000 0.215 208 P C 0.709 177.998 177.300 -0.018 0.000 1.157 208 P CA 1.131 64.221 63.100 -0.017 0.000 0.859 208 P CB 0.340 32.034 31.700 -0.010 0.000 0.786 209 E N -0.393 119.799 120.200 -0.014 0.000 2.204 209 E HA -0.131 4.219 4.350 0.001 0.000 0.195 209 E C 1.451 178.037 176.600 -0.023 0.000 0.990 209 E CA 1.775 58.163 56.400 -0.020 0.000 0.821 209 E CB -2.179 27.509 29.700 -0.020 0.000 0.750 209 E HN 0.231 nan 8.360 nan 0.000 0.477 210 T N -0.662 113.884 114.554 -0.013 0.000 3.009 210 T HA 0.228 4.579 4.350 0.001 0.000 0.258 210 T C 1.461 176.170 174.700 0.015 0.000 1.063 210 T CA 0.554 62.651 62.100 -0.005 0.000 1.139 210 T CB -0.287 68.585 68.868 0.008 0.000 0.890 210 T HN 0.469 nan 8.240 nan 0.000 0.471 211 G N 1.736 110.543 108.800 0.012 0.000 2.246 211 G HA2 0.055 4.015 3.960 0.001 0.000 0.273 211 G HA3 0.055 4.015 3.960 0.001 0.000 0.273 211 G C 0.018 174.966 174.900 0.079 0.000 1.055 211 G CA -0.009 45.107 45.100 0.027 0.000 0.851 211 G HN 0.953 nan 8.290 nan 0.000 0.500 212 A N -1.210 121.641 122.820 0.053 0.000 2.430 212 A HA 0.908 5.229 4.320 0.001 0.000 0.300 212 A C -0.237 177.379 177.584 0.055 0.000 1.124 212 A CA -0.371 51.715 52.037 0.082 0.000 0.766 212 A CB 2.126 21.163 19.000 0.062 0.000 1.328 212 A HN 1.246 nan 8.150 nan 0.000 0.424 213 V N 1.594 121.551 119.914 0.072 0.000 2.328 213 V HA 0.369 4.490 4.120 0.001 0.000 0.278 213 V C -0.338 175.771 176.094 0.024 0.000 1.021 213 V CA -0.237 62.092 62.300 0.049 0.000 0.838 213 V CB 0.699 32.550 31.823 0.048 0.000 0.999 213 V HN 0.888 nan 8.190 nan 0.000 0.447 214 E N 5.657 125.869 120.200 0.021 0.000 2.165 214 E HA 0.680 5.030 4.350 0.001 0.000 0.266 214 E C -1.301 175.305 176.600 0.010 0.000 0.889 214 E CA -0.494 55.913 56.400 0.011 0.000 0.756 214 E CB 2.022 31.729 29.700 0.012 0.000 1.131 214 E HN 0.569 nan 8.360 nan 0.000 0.411 215 L N 3.111 124.335 121.223 0.001 0.000 2.406 215 L HA 0.397 4.737 4.340 0.001 0.000 0.272 215 L C -0.307 176.559 176.870 -0.005 0.000 0.980 215 L CA -0.896 53.946 54.840 0.003 0.000 0.831 215 L CB 1.613 43.673 42.059 0.002 0.000 1.253 215 L HN 0.522 nan 8.230 nan 0.000 0.406 216 E N 1.030 121.227 120.200 -0.004 0.000 2.179 216 E HA 0.475 4.826 4.350 0.001 0.000 0.275 216 E C -0.326 176.259 176.600 -0.025 0.000 0.945 216 E CA -0.887 55.504 56.400 -0.015 0.000 0.792 216 E CB 1.696 31.389 29.700 -0.011 0.000 1.125 216 E HN 0.491 nan 8.360 nan 0.000 0.397 217 S N 1.672 117.342 115.700 -0.050 0.000 3.631 217 S HA -0.110 4.360 4.470 0.001 0.000 0.366 217 S C -2.261 172.272 174.600 -0.112 0.000 0.993 217 S CA 0.709 58.854 58.200 -0.092 0.000 1.167 217 S CB -1.500 61.652 63.200 -0.080 0.000 0.909 217 S HN 0.650 nan 8.310 nan 0.000 0.478 218 P HA 0.579 nan 4.420 nan 0.000 0.287 218 P C -0.055 177.190 177.300 -0.091 0.000 1.270 218 P CA -0.761 62.320 63.100 -0.031 0.000 0.844 218 P CB 0.496 32.204 31.700 0.014 0.000 1.068 219 F N 1.165 121.118 119.950 0.004 0.000 2.418 219 F HA 0.308 4.835 4.527 0.001 0.000 0.341 219 F C 1.009 176.812 175.800 0.006 0.000 1.120 219 F CA 0.264 58.267 58.000 0.005 0.000 1.232 219 F CB 0.338 39.342 39.000 0.006 0.000 1.175 219 F HN 0.047 nan 8.300 nan 0.000 0.569 220 I N 4.062 124.744 120.570 0.187 0.000 2.465 220 I HA 0.304 4.474 4.170 0.001 0.000 0.291 220 I C -1.194 174.988 176.117 0.108 0.000 1.014 220 I CA -0.967 60.402 61.300 0.115 0.000 1.093 220 I CB 1.927 39.970 38.000 0.072 0.000 1.267 220 I HN 0.297 nan 8.210 nan 0.000 0.431 221 L N 7.687 128.957 121.223 0.077 0.000 2.287 221 L HA 0.519 4.860 4.340 0.001 0.000 0.287 221 L C -1.232 175.659 176.870 0.034 0.000 1.022 221 L CA -0.358 54.514 54.840 0.053 0.000 0.814 221 L CB 1.064 43.147 42.059 0.040 0.000 1.217 221 L HN 0.340 nan 8.230 nan 0.000 0.420 222 L N 5.871 127.109 121.223 0.024 0.000 2.276 222 L HA 0.803 5.143 4.340 0.001 0.000 0.286 222 L C -0.024 176.848 176.870 0.003 0.000 1.024 222 L CA -0.496 54.347 54.840 0.006 0.000 0.826 222 L CB 0.401 42.458 42.059 -0.003 0.000 1.211 222 L HN 0.808 nan 8.230 nan 0.000 0.422 223 A N 2.069 124.889 122.820 -0.000 0.000 2.422 223 A HA 0.506 4.827 4.320 0.001 0.000 0.302 223 A C 0.492 178.074 177.584 -0.002 0.000 1.041 223 A CA -0.426 51.612 52.037 0.001 0.000 0.708 223 A CB 1.465 20.470 19.000 0.008 0.000 1.257 223 A HN 0.627 nan 8.150 nan 0.000 0.414 224 D N 1.089 121.488 120.400 -0.002 0.000 2.162 224 D HA -0.055 4.585 4.640 0.001 0.000 0.203 224 D C 0.922 177.226 176.300 0.006 0.000 0.967 224 D CA 1.401 55.400 54.000 -0.002 0.000 0.840 224 D CB 0.087 40.885 40.800 -0.003 0.000 0.972 224 D HN 0.703 nan 8.370 nan 0.000 0.482 225 K N 0.180 120.585 120.400 0.010 0.000 2.180 225 K HA 0.118 4.438 4.320 0.001 0.000 0.251 225 K C -0.150 176.462 176.600 0.020 0.000 1.014 225 K CA -0.372 55.924 56.287 0.014 0.000 0.913 225 K CB 0.780 33.288 32.500 0.013 0.000 1.008 225 K HN -0.244 nan 8.250 nan 0.000 0.490 226 K N 1.489 121.902 120.400 0.023 0.000 2.298 226 K HA 0.212 4.533 4.320 0.001 0.000 0.280 226 K C -0.485 176.132 176.600 0.027 0.000 1.032 226 K CA -0.265 56.038 56.287 0.027 0.000 0.958 226 K CB 0.581 33.097 32.500 0.028 0.000 0.978 226 K HN 0.472 nan 8.250 nan 0.000 0.472 227 I N 2.347 122.936 120.570 0.033 0.000 2.354 227 I HA 0.061 4.232 4.170 0.001 0.000 0.286 227 I C 0.495 176.634 176.117 0.036 0.000 1.007 227 I CA 0.011 61.330 61.300 0.033 0.000 1.167 227 I CB 1.761 39.782 38.000 0.036 0.000 1.320 227 I HN 0.626 nan 8.210 nan 0.000 0.458 228 S N 3.265 118.983 115.700 0.029 0.000 2.527 228 S HA 0.221 4.691 4.470 0.001 0.000 0.227 228 S C 0.588 175.203 174.600 0.025 0.000 1.059 228 S CA -0.072 58.145 58.200 0.028 0.000 0.919 228 S CB 0.169 63.383 63.200 0.023 0.000 0.805 228 S HN 0.563 nan 8.310 nan 0.000 0.500 229 N N 1.123 119.836 118.700 0.022 0.000 2.443 229 N HA 0.409 5.149 4.740 0.001 0.000 0.295 229 N C 0.022 175.545 175.510 0.020 0.000 1.076 229 N CA -0.382 52.679 53.050 0.018 0.000 0.919 229 N CB 1.613 40.108 38.487 0.013 0.000 1.176 229 N HN 0.001 nan 8.380 nan 0.000 0.487 230 I N 2.205 122.786 120.570 0.019 0.000 3.603 230 I HA 0.040 4.210 4.170 0.001 0.000 0.297 230 I C 2.052 178.176 176.117 0.013 0.000 1.269 230 I CA 0.387 61.699 61.300 0.020 0.000 1.361 230 I CB -0.007 38.006 38.000 0.021 0.000 1.063 230 I HN 0.479 nan 8.210 nan 0.000 0.448 231 R N 0.070 120.576 120.500 0.010 0.000 2.120 231 R HA -0.098 4.242 4.340 0.001 0.000 0.234 231 R C 1.518 177.821 176.300 0.005 0.000 1.123 231 R CA 1.543 57.646 56.100 0.006 0.000 0.975 231 R CB -0.887 29.416 30.300 0.004 0.000 0.866 231 R HN 0.378 nan 8.270 nan 0.000 0.446 232 E N 0.327 120.531 120.200 0.007 0.000 2.358 232 E HA -0.007 4.344 4.350 0.001 0.000 0.195 232 E C 1.826 178.428 176.600 0.005 0.000 1.010 232 E CA 0.554 56.957 56.400 0.005 0.000 0.856 232 E CB 0.111 29.815 29.700 0.007 0.000 0.795 232 E HN 0.343 nan 8.360 nan 0.000 0.504 233 M N 0.115 119.720 119.600 0.008 0.000 2.334 233 M HA 0.001 4.481 4.480 0.001 0.000 0.266 233 M C 2.250 178.551 176.300 0.001 0.000 1.082 233 M CA 0.727 56.031 55.300 0.008 0.000 1.141 233 M CB -0.633 31.977 32.600 0.018 0.000 1.380 233 M HN 0.156 nan 8.290 nan 0.000 0.440 234 L N 0.454 121.678 121.223 0.001 0.000 2.010 234 L HA -0.253 4.087 4.340 0.001 0.000 0.219 234 L C -0.461 176.402 176.870 -0.011 0.000 1.077 234 L CA 2.143 56.981 54.840 -0.003 0.000 0.773 234 L CB -2.044 40.014 42.059 -0.002 0.000 0.892 234 L HN 0.185 nan 8.230 nan 0.000 0.436 235 P HA -0.101 nan 4.420 nan 0.000 0.220 235 P C 1.688 178.968 177.300 -0.033 0.000 1.148 235 P CA 0.973 64.060 63.100 -0.021 0.000 0.803 235 P CB 0.059 31.748 31.700 -0.018 0.000 0.782 236 V N -0.818 119.077 119.914 -0.032 0.000 2.488 236 V HA -0.145 3.976 4.120 0.001 0.000 0.246 236 V C 2.296 178.352 176.094 -0.062 0.000 1.046 236 V CA 1.333 63.603 62.300 -0.050 0.000 1.053 236 V CB -1.262 30.539 31.823 -0.037 0.000 0.679 236 V HN 0.061 nan 8.190 nan 0.000 0.458 237 L N -0.234 120.966 121.223 -0.038 0.000 2.291 237 L HA -0.051 4.289 4.340 0.001 0.000 0.214 237 L C 2.648 179.494 176.870 -0.040 0.000 1.120 237 L CA 0.886 55.707 54.840 -0.032 0.000 0.799 237 L CB -0.525 41.529 42.059 -0.007 0.000 0.925 237 L HN 0.309 nan 8.230 nan 0.000 0.446 238 E N 0.556 120.731 120.200 -0.042 0.000 2.106 238 E HA -0.159 4.191 4.350 0.001 0.000 0.192 238 E C 2.325 178.889 176.600 -0.060 0.000 0.984 238 E CA 1.332 57.708 56.400 -0.040 0.000 0.806 238 E CB -0.101 29.580 29.700 -0.033 0.000 0.750 238 E HN 0.471 nan 8.360 nan 0.000 0.458 239 A N 0.979 123.743 122.820 -0.093 0.000 2.014 239 A HA -0.063 4.257 4.320 0.001 0.000 0.218 239 A C 2.532 180.001 177.584 -0.193 0.000 1.163 239 A CA 0.850 52.802 52.037 -0.143 0.000 0.652 239 A CB -0.330 18.560 19.000 -0.184 0.000 0.808 239 A HN 0.114 nan 8.150 nan 0.000 0.449 240 V N -0.320 119.493 119.914 -0.168 0.000 2.453 240 V HA -0.168 3.952 4.120 0.001 0.000 0.247 240 V C 2.974 179.046 176.094 -0.037 0.000 1.048 240 V CA 1.716 63.938 62.300 -0.131 0.000 1.049 240 V CB -1.028 30.753 31.823 -0.070 0.000 0.672 240 V HN 0.574 nan 8.190 nan 0.000 0.457 241 A N 0.009 122.811 122.820 -0.029 0.000 1.929 241 A HA -0.206 4.114 4.320 0.001 0.000 0.216 241 A C 2.236 179.818 177.584 -0.003 0.000 1.176 241 A CA 1.993 54.027 52.037 -0.005 0.000 0.628 241 A CB -0.400 18.596 19.000 -0.006 0.000 0.816 241 A HN 0.474 nan 8.150 nan 0.000 0.444 242 K N 0.051 120.437 120.400 -0.022 0.000 2.057 242 K HA -0.001 4.319 4.320 0.001 0.000 0.207 242 K C 1.911 178.515 176.600 0.007 0.000 1.049 242 K CA 1.458 57.736 56.287 -0.014 0.000 0.931 242 K CB -0.356 32.125 32.500 -0.032 0.000 0.714 242 K HN 0.341 nan 8.250 nan 0.000 0.440 243 A N -0.290 122.537 122.820 0.011 0.000 2.067 243 A HA 0.173 4.494 4.320 0.001 0.000 0.217 243 A C 1.371 179.016 177.584 0.101 0.000 1.156 243 A CA 0.926 53.014 52.037 0.086 0.000 0.683 243 A CB -0.687 18.420 19.000 0.177 0.000 0.808 243 A HN 0.510 nan 8.150 nan 0.000 0.455 244 G N -0.690 108.154 108.800 0.073 0.000 2.272 244 G HA2 -0.207 3.754 3.960 0.001 0.000 0.280 244 G HA3 -0.207 3.754 3.960 0.001 0.000 0.280 244 G C -0.155 174.797 174.900 0.086 0.000 1.067 244 G CA 0.643 45.782 45.100 0.065 0.000 0.902 244 G HN 0.444 nan 8.290 nan 0.000 0.500 245 K N -0.513 119.964 120.400 0.127 0.000 2.502 245 K HA 0.502 4.823 4.320 0.001 0.000 0.257 245 K C -2.549 174.142 176.600 0.150 0.000 0.938 245 K CA -1.957 54.414 56.287 0.141 0.000 0.819 245 K CB 2.358 34.970 32.500 0.188 0.000 1.333 245 K HN -0.026 nan 8.250 nan 0.000 0.434 246 P HA 0.135 nan 4.420 nan 0.000 0.271 246 P C -0.826 176.551 177.300 0.128 0.000 1.238 246 P CA -0.483 62.672 63.100 0.092 0.000 0.794 246 P CB 0.432 32.166 31.700 0.056 0.000 0.959 247 L N 0.870 122.147 121.223 0.091 0.000 2.436 247 L HA 0.577 4.918 4.340 0.001 0.000 0.268 247 L C -1.678 175.217 176.870 0.041 0.000 0.974 247 L CA -0.728 54.170 54.840 0.097 0.000 0.826 247 L CB 1.728 43.837 42.059 0.083 0.000 1.291 247 L HN 0.108 nan 8.230 nan 0.000 0.406 248 L N 5.958 127.210 121.223 0.047 0.000 2.296 248 L HA 0.697 5.037 4.340 0.001 0.000 0.286 248 L C -1.120 175.768 176.870 0.031 0.000 1.023 248 L CA -0.012 54.836 54.840 0.012 0.000 0.812 248 L CB 1.313 43.383 42.059 0.018 0.000 1.223 248 L HN 0.571 nan 8.230 nan 0.000 0.421 249 I N 6.130 126.707 120.570 0.011 0.000 2.433 249 I HA 0.454 4.625 4.170 0.001 0.000 0.292 249 I C -0.711 175.428 176.117 0.036 0.000 1.001 249 I CA -0.462 60.855 61.300 0.028 0.000 1.119 249 I CB 1.559 39.575 38.000 0.027 0.000 1.289 249 I HN 0.429 nan 8.210 nan 0.000 0.438 250 I N 5.414 126.008 120.570 0.040 0.000 2.410 250 I HA 0.810 4.980 4.170 0.001 0.000 0.286 250 I C 0.003 176.126 176.117 0.010 0.000 1.009 250 I CA -0.327 60.995 61.300 0.036 0.000 1.111 250 I CB 1.539 39.555 38.000 0.026 0.000 1.262 250 I HN 0.691 nan 8.210 nan 0.000 0.443 251 A N 4.508 127.339 122.820 0.019 0.000 2.504 251 A HA 0.540 4.861 4.320 0.001 0.000 0.285 251 A C 0.710 178.304 177.584 0.017 0.000 1.261 251 A CA -0.501 51.544 52.037 0.013 0.000 0.741 251 A CB 1.166 20.181 19.000 0.024 0.000 1.327 251 A HN 0.709 nan 8.150 nan 0.000 0.441 252 E N -0.502 119.709 120.200 0.019 0.000 2.048 252 E HA -0.181 4.169 4.350 0.001 0.000 0.202 252 E C -0.322 176.302 176.600 0.041 0.000 1.021 252 E CA 1.989 58.407 56.400 0.029 0.000 0.825 252 E CB 0.098 29.816 29.700 0.031 0.000 0.756 252 E HN 0.566 nan 8.360 nan 0.000 0.454 253 D N -2.302 118.124 120.400 0.044 0.000 2.622 253 D HA 0.231 4.871 4.640 0.001 0.000 0.255 253 D C -1.821 174.514 176.300 0.060 0.000 1.246 253 D CA -0.523 53.510 54.000 0.055 0.000 0.795 253 D CB 2.165 42.996 40.800 0.050 0.000 1.369 253 D HN -0.197 nan 8.370 nan 0.000 0.425 254 V N 2.159 122.118 119.914 0.076 0.000 2.380 254 V HA 0.445 4.565 4.120 0.001 0.000 0.286 254 V C -0.428 175.715 176.094 0.083 0.000 1.015 254 V CA -0.569 61.781 62.300 0.083 0.000 0.834 254 V CB 1.431 33.321 31.823 0.110 0.000 1.009 254 V HN 0.392 nan 8.190 nan 0.000 0.428 255 E N 2.476 122.714 120.200 0.063 0.000 2.256 255 E HA 0.689 5.039 4.350 0.001 0.000 0.267 255 E C 0.841 177.467 176.600 0.043 0.000 0.892 255 E CA -0.028 56.404 56.400 0.053 0.000 0.775 255 E CB 2.422 32.147 29.700 0.042 0.000 1.207 255 E HN 0.779 nan 8.360 nan 0.000 0.420 256 G N 2.461 111.283 108.800 0.037 0.000 2.677 256 G HA2 -0.448 3.513 3.960 0.001 0.000 0.321 256 G HA3 -0.448 3.513 3.960 0.001 0.000 0.321 256 G C 1.073 175.985 174.900 0.020 0.000 1.181 256 G CA 0.689 45.803 45.100 0.024 0.000 0.965 256 G HN 0.641 nan 8.290 nan 0.000 0.548 257 E N 1.537 121.748 120.200 0.018 0.000 2.150 257 E HA 0.031 4.382 4.350 0.001 0.000 0.193 257 E C 2.930 179.543 176.600 0.022 0.000 0.985 257 E CA 1.766 58.174 56.400 0.014 0.000 0.814 257 E CB -0.410 29.297 29.700 0.012 0.000 0.752 257 E HN 0.731 nan 8.360 nan 0.000 0.466 258 A N 0.920 123.760 122.820 0.033 0.000 1.929 258 A HA -0.105 4.216 4.320 0.001 0.000 0.216 258 A C 2.173 179.797 177.584 0.066 0.000 1.176 258 A CA 0.853 52.919 52.037 0.048 0.000 0.628 258 A CB -0.467 18.565 19.000 0.052 0.000 0.816 258 A HN 0.301 nan 8.150 nan 0.000 0.444 259 L N -0.265 120.997 121.223 0.065 0.000 1.988 259 L HA -0.026 4.314 4.340 0.001 0.000 0.207 259 L C 2.739 179.623 176.870 0.024 0.000 1.071 259 L CA 2.066 56.951 54.840 0.075 0.000 0.744 259 L CB -0.567 41.534 42.059 0.070 0.000 0.893 259 L HN 0.316 nan 8.230 nan 0.000 0.433 260 A N -1.239 121.582 122.820 0.001 0.000 1.948 260 A HA -0.242 4.078 4.320 0.001 0.000 0.220 260 A C 2.244 179.810 177.584 -0.031 0.000 1.177 260 A CA 2.526 54.544 52.037 -0.031 0.000 0.636 260 A CB -1.310 17.674 19.000 -0.027 0.000 0.815 260 A HN 0.578 nan 8.150 nan 0.000 0.449 261 T N 0.285 114.837 114.554 -0.003 0.000 2.737 261 T HA -0.029 4.322 4.350 0.001 0.000 0.265 261 T C 1.783 176.492 174.700 0.016 0.000 1.038 261 T CA 1.432 63.534 62.100 0.003 0.000 1.144 261 T CB -0.345 68.532 68.868 0.016 0.000 0.866 261 T HN 0.367 nan 8.240 nan 0.000 0.434 262 L N 0.746 121.999 121.223 0.051 0.000 2.217 262 L HA -0.004 4.336 4.340 0.001 0.000 0.211 262 L C 2.599 179.500 176.870 0.050 0.000 1.107 262 L CA 0.438 55.343 54.840 0.109 0.000 0.783 262 L CB -0.570 41.620 42.059 0.219 0.000 0.919 262 L HN 0.127 nan 8.230 nan 0.000 0.442 263 V N -0.072 119.792 119.914 -0.084 0.000 2.307 263 V HA -0.213 3.907 4.120 0.001 0.000 0.245 263 V C 2.449 178.443 176.094 -0.166 0.000 1.045 263 V CA 1.841 63.985 62.300 -0.261 0.000 1.024 263 V CB -0.191 31.462 31.823 -0.284 0.000 0.651 263 V HN 0.446 nan 8.190 nan 0.000 0.449 264 V N -1.959 117.890 119.914 -0.108 0.000 2.809 264 V HA -0.085 4.035 4.120 0.001 0.000 0.256 264 V C 1.788 177.854 176.094 -0.046 0.000 1.080 264 V CA 1.963 64.211 62.300 -0.086 0.000 1.102 264 V CB -0.973 30.805 31.823 -0.076 0.000 0.705 264 V HN 0.552 nan 8.190 nan 0.000 0.475 265 N N 0.419 119.108 118.700 -0.018 0.000 2.290 265 N HA -0.105 4.635 4.740 0.001 0.000 0.179 265 N C 1.896 177.422 175.510 0.027 0.000 1.016 265 N CA 1.633 54.688 53.050 0.009 0.000 0.871 265 N CB 0.069 38.573 38.487 0.028 0.000 0.987 265 N HN 0.540 nan 8.380 nan 0.000 0.431 266 T N 0.600 115.182 114.554 0.047 0.000 3.023 266 T HA 0.079 4.429 4.350 0.001 0.000 0.266 266 T C 1.826 176.545 174.700 0.032 0.000 1.093 266 T CA 0.497 62.644 62.100 0.077 0.000 1.129 266 T CB 0.127 69.110 68.868 0.192 0.000 0.899 266 T HN 0.075 nan 8.240 nan 0.000 0.491 267 M N -0.333 119.257 119.600 -0.016 0.000 2.288 267 M HA 0.151 4.631 4.480 0.001 0.000 0.266 267 M C 2.176 178.461 176.300 -0.025 0.000 1.072 267 M CA 1.083 56.363 55.300 -0.033 0.000 1.132 267 M CB 0.152 32.703 32.600 -0.082 0.000 1.386 267 M HN 0.111 nan 8.290 nan 0.000 0.432 268 R N -1.429 119.058 120.500 -0.022 0.000 2.036 268 R HA 0.145 4.485 4.340 0.001 0.000 0.216 268 R C 1.661 177.958 176.300 -0.005 0.000 1.241 268 R CA 1.330 57.419 56.100 -0.018 0.000 0.964 268 R CB -0.419 29.869 30.300 -0.019 0.000 0.828 268 R HN 0.435 nan 8.270 nan 0.000 0.468 269 G N -1.184 107.618 108.800 0.003 0.000 3.355 269 G HA2 -0.019 3.941 3.960 0.001 0.000 0.198 269 G HA3 -0.019 3.941 3.960 0.001 0.000 0.198 269 G C 1.028 175.939 174.900 0.018 0.000 1.540 269 G CA -0.252 44.853 45.100 0.009 0.000 0.796 269 G HN 0.058 nan 8.290 nan 0.000 0.900 270 I N 1.184 121.764 120.570 0.016 0.000 2.099 270 I HA 0.069 4.240 4.170 0.001 0.000 0.239 270 I C 0.724 176.855 176.117 0.023 0.000 1.066 270 I CA 1.553 62.863 61.300 0.016 0.000 1.324 270 I CB -0.114 37.893 38.000 0.012 0.000 1.037 270 I HN 0.011 nan 8.210 nan 0.000 0.401 271 V N -0.265 119.669 119.914 0.033 0.000 2.925 271 V HA 0.295 4.415 4.120 0.001 0.000 0.311 271 V C -0.635 175.496 176.094 0.061 0.000 1.104 271 V CA -1.185 61.140 62.300 0.042 0.000 0.954 271 V CB 2.138 33.983 31.823 0.036 0.000 1.022 271 V HN 0.009 nan 8.190 nan 0.000 0.427 272 K N 2.569 123.007 120.400 0.064 0.000 2.316 272 K HA 0.617 4.937 4.320 0.001 0.000 0.289 272 K C -0.885 175.764 176.600 0.082 0.000 1.070 272 K CA 0.066 56.400 56.287 0.079 0.000 0.928 272 K CB 0.958 33.497 32.500 0.066 0.000 1.039 272 K HN 0.462 nan 8.250 nan 0.000 0.480 273 V N 1.086 121.068 119.914 0.114 0.000 2.841 273 V HA 0.870 4.991 4.120 0.001 0.000 0.310 273 V C -0.867 175.224 176.094 -0.005 0.000 1.090 273 V CA -1.201 61.152 62.300 0.088 0.000 0.930 273 V CB 1.965 33.868 31.823 0.134 0.000 1.014 273 V HN 0.742 nan 8.190 nan 0.000 0.425 274 A N 2.424 125.117 122.820 -0.211 0.000 2.488 274 A HA 1.016 5.336 4.320 0.001 0.000 0.298 274 A C -0.680 176.648 177.584 -0.426 0.000 1.044 274 A CA -0.120 51.506 52.037 -0.685 0.000 0.693 274 A CB 1.931 20.627 19.000 -0.507 0.000 1.272 274 A HN 1.960 nan 8.150 nan 0.000 0.402 275 A N 1.114 123.625 122.820 -0.515 0.000 2.422 275 A HA 0.840 5.161 4.320 0.001 0.000 0.302 275 A C -0.441 177.117 177.584 -0.042 0.000 1.041 275 A CA -0.065 51.890 52.037 -0.136 0.000 0.708 275 A CB 1.284 20.290 19.000 0.010 0.000 1.257 275 A HN 2.299 nan 8.150 nan 0.000 0.414 276 V N -0.727 119.210 119.914 0.038 0.000 3.102 276 V HA 0.638 4.758 4.120 0.001 0.000 0.312 276 V C -0.281 175.887 176.094 0.124 0.000 1.135 276 V CA -1.312 61.051 62.300 0.103 0.000 1.022 276 V CB 1.533 33.434 31.823 0.130 0.000 1.056 276 V HN 0.852 nan 8.190 nan 0.000 0.436 277 K N 1.438 121.915 120.400 0.128 0.000 2.355 277 K HA 0.577 4.898 4.320 0.001 0.000 0.270 277 K C 0.366 177.019 176.600 0.088 0.000 1.003 277 K CA 0.366 56.713 56.287 0.099 0.000 0.957 277 K CB 1.130 33.685 32.500 0.091 0.000 0.939 277 K HN 1.087 nan 8.250 nan 0.000 0.482 278 A N 4.286 127.105 122.820 -0.003 0.000 2.407 278 A HA 0.284 4.605 4.320 0.001 0.000 0.248 278 A C -2.093 175.413 177.584 -0.130 0.000 1.082 278 A CA -1.232 50.719 52.037 -0.142 0.000 0.785 278 A CB -0.179 18.748 19.000 -0.121 0.000 1.020 278 A HN 0.451 nan 8.150 nan 0.000 0.489 279 P HA 0.416 nan 4.420 nan 0.000 0.274 279 P C 0.692 177.967 177.300 -0.043 0.000 1.237 279 P CA 1.318 64.345 63.100 -0.121 0.000 0.793 279 P CB 0.641 32.205 31.700 -0.227 0.000 0.977 280 G N 1.311 110.141 108.800 0.051 0.000 2.697 280 G HA2 -0.067 3.893 3.960 0.001 0.000 0.240 280 G HA3 -0.067 3.893 3.960 0.001 0.000 0.240 280 G C -0.847 174.170 174.900 0.195 0.000 1.346 280 G CA 0.089 45.245 45.100 0.092 0.000 0.887 280 G HN 0.767 nan 8.290 nan 0.000 0.569 281 F N -2.356 117.597 119.950 0.006 0.000 2.645 281 F HA 0.765 5.293 4.527 0.001 0.000 0.310 281 F C 1.039 176.844 175.800 0.009 0.000 1.102 281 F CA 0.325 58.329 58.000 0.007 0.000 0.952 281 F CB 1.098 40.107 39.000 0.015 0.000 1.326 281 F HN 2.428 nan 8.300 nan 0.000 0.456 282 G N 1.684 110.546 108.800 0.103 0.000 2.596 282 G HA2 -0.333 3.628 3.960 0.001 0.000 0.304 282 G HA3 -0.333 3.628 3.960 0.001 0.000 0.304 282 G C 0.427 175.284 174.900 -0.071 0.000 1.189 282 G CA 0.743 45.849 45.100 0.009 0.000 0.986 282 G HN 0.824 nan 8.290 nan 0.000 0.548 283 D N 0.666 120.994 120.400 -0.120 0.000 2.234 283 D HA 0.039 4.680 4.640 0.001 0.000 0.205 283 D C 2.642 178.876 176.300 -0.110 0.000 0.962 283 D CA 0.840 54.786 54.000 -0.091 0.000 0.855 283 D CB -0.098 40.659 40.800 -0.072 0.000 0.951 283 D HN 0.475 nan 8.370 nan 0.000 0.500 284 R N 0.467 120.865 120.500 -0.170 0.000 2.148 284 R HA 0.057 4.397 4.340 0.001 0.000 0.223 284 R C 2.296 178.522 176.300 -0.123 0.000 1.088 284 R CA 0.322 56.331 56.100 -0.151 0.000 0.985 284 R CB 0.066 30.250 30.300 -0.194 0.000 0.880 284 R HN 0.046 nan 8.270 nan 0.000 0.451 285 R N 1.618 122.049 120.500 -0.114 0.000 2.081 285 R HA -0.130 4.211 4.340 0.001 0.000 0.235 285 R C 1.611 177.867 176.300 -0.073 0.000 1.131 285 R CA 1.562 57.615 56.100 -0.078 0.000 0.960 285 R CB 0.080 30.362 30.300 -0.030 0.000 0.856 285 R HN 0.103 nan 8.270 nan 0.000 0.436 286 K N -0.204 120.160 120.400 -0.061 0.000 2.097 286 K HA -0.093 4.228 4.320 0.001 0.000 0.206 286 K C 2.058 178.624 176.600 -0.056 0.000 1.049 286 K CA 1.365 57.622 56.287 -0.049 0.000 0.933 286 K CB -0.086 32.391 32.500 -0.038 0.000 0.717 286 K HN 0.195 nan 8.250 nan 0.000 0.442 287 A N 1.301 124.081 122.820 -0.066 0.000 1.854 287 A HA -0.090 4.231 4.320 0.001 0.000 0.214 287 A C 2.117 179.658 177.584 -0.071 0.000 1.192 287 A CA 1.248 53.247 52.037 -0.064 0.000 0.611 287 A CB -0.370 18.588 19.000 -0.069 0.000 0.832 287 A HN 0.143 nan 8.150 nan 0.000 0.442 288 M N -0.557 118.989 119.600 -0.090 0.000 2.319 288 M HA 0.022 4.503 4.480 0.001 0.000 0.265 288 M C 1.948 178.175 176.300 -0.121 0.000 1.068 288 M CA 0.800 56.035 55.300 -0.107 0.000 1.118 288 M CB -0.346 32.173 32.600 -0.134 0.000 1.395 288 M HN 0.352 nan 8.290 nan 0.000 0.435 289 L N -0.069 121.087 121.223 -0.112 0.000 2.131 289 L HA -0.232 4.108 4.340 0.001 0.000 0.210 289 L C 2.546 179.376 176.870 -0.066 0.000 1.092 289 L CA 1.155 55.935 54.840 -0.100 0.000 0.759 289 L CB -0.361 41.652 42.059 -0.077 0.000 0.903 289 L HN 0.314 nan 8.230 nan 0.000 0.435 290 Q N 0.034 119.801 119.800 -0.054 0.000 2.245 290 Q HA -0.164 4.176 4.340 0.001 0.000 0.201 290 Q C 1.496 177.475 176.000 -0.034 0.000 0.955 290 Q CA 1.333 57.114 55.803 -0.037 0.000 0.870 290 Q CB 0.026 28.745 28.738 -0.032 0.000 0.945 290 Q HN 0.370 nan 8.270 nan 0.000 0.461 291 D N -0.418 119.956 120.400 -0.044 0.000 2.123 291 D HA -0.138 4.502 4.640 0.001 0.000 0.196 291 D C 1.479 177.765 176.300 -0.023 0.000 0.992 291 D CA 1.389 55.369 54.000 -0.034 0.000 0.833 291 D CB -0.033 40.742 40.800 -0.042 0.000 0.954 291 D HN 0.369 nan 8.370 nan 0.000 0.455 292 I N 0.371 120.921 120.570 -0.035 0.000 2.500 292 I HA -0.104 4.066 4.170 0.001 0.000 0.252 292 I C 2.332 178.448 176.117 -0.003 0.000 1.142 292 I CA 0.563 61.856 61.300 -0.012 0.000 1.451 292 I CB -0.173 37.809 38.000 -0.031 0.000 1.093 292 I HN -0.071 nan 8.210 nan 0.000 0.430 293 A N 1.010 123.823 122.820 -0.012 0.000 1.902 293 A HA -0.181 4.139 4.320 0.001 0.000 0.217 293 A C 2.414 179.999 177.584 0.001 0.000 1.181 293 A CA 2.486 54.522 52.037 -0.002 0.000 0.623 293 A CB -1.072 17.924 19.000 -0.007 0.000 0.818 293 A HN 0.406 nan 8.150 nan 0.000 0.443 294 T N 0.209 114.760 114.554 -0.004 0.000 2.812 294 T HA -0.032 4.319 4.350 0.001 0.000 0.264 294 T C 1.845 176.545 174.700 -0.000 0.000 1.042 294 T CA 1.004 63.102 62.100 -0.003 0.000 1.140 294 T CB -0.298 68.566 68.868 -0.007 0.000 0.870 294 T HN 0.251 nan 8.240 nan 0.000 0.445 295 L N 2.286 123.510 121.223 0.001 0.000 2.083 295 L HA -0.084 4.256 4.340 0.001 0.000 0.209 295 L C 2.304 179.176 176.870 0.004 0.000 1.083 295 L CA 2.296 57.139 54.840 0.004 0.000 0.752 295 L CB -1.226 40.840 42.059 0.012 0.000 0.899 295 L HN 0.484 nan 8.230 nan 0.000 0.433 296 T N -4.502 110.056 114.554 0.007 0.000 3.040 296 T HA 0.258 4.608 4.350 0.001 0.000 0.250 296 T C 1.271 175.972 174.700 0.002 0.000 1.058 296 T CA 0.437 62.539 62.100 0.003 0.000 0.988 296 T CB 0.183 69.058 68.868 0.012 0.000 0.993 296 T HN 0.503 nan 8.240 nan 0.000 0.519 297 G N 0.582 109.385 108.800 0.006 0.000 2.176 297 G HA2 0.017 3.977 3.960 0.001 0.000 0.252 297 G HA3 0.017 3.977 3.960 0.001 0.000 0.252 297 G C 0.350 175.264 174.900 0.023 0.000 1.024 297 G CA -0.141 44.965 45.100 0.010 0.000 0.755 297 G HN 1.022 nan 8.290 nan 0.000 0.507 298 G N -1.615 107.201 108.800 0.026 0.000 2.753 298 G HA2 0.855 4.815 3.960 0.001 0.000 0.285 298 G HA3 0.855 4.815 3.960 0.001 0.000 0.285 298 G C -0.339 174.575 174.900 0.023 0.000 1.344 298 G CA 0.269 45.391 45.100 0.037 0.000 1.050 298 G HN 0.813 nan 8.290 nan 0.000 0.532 299 T N -0.619 113.949 114.554 0.023 0.000 2.893 299 T HA 0.440 4.791 4.350 0.001 0.000 0.293 299 T C -0.508 174.197 174.700 0.009 0.000 1.027 299 T CA -0.422 61.686 62.100 0.012 0.000 0.988 299 T CB 1.969 70.844 68.868 0.012 0.000 1.043 299 T HN 0.337 nan 8.240 nan 0.000 0.461 300 V N 3.318 123.233 119.914 0.001 0.000 2.415 300 V HA 0.207 4.327 4.120 0.001 0.000 0.267 300 V C -0.027 176.066 176.094 -0.001 0.000 1.042 300 V CA -0.382 61.916 62.300 -0.003 0.000 1.000 300 V CB -0.297 31.519 31.823 -0.012 0.000 1.015 300 V HN 0.698 nan 8.190 nan 0.000 0.478 301 I N 5.896 126.466 120.570 0.001 0.000 2.294 301 I HA 0.249 4.419 4.170 0.001 0.000 0.295 301 I C 0.648 176.765 176.117 0.000 0.000 1.098 301 I CA 0.775 62.076 61.300 0.001 0.000 1.277 301 I CB 0.737 38.738 38.000 0.003 0.000 1.434 301 I HN 0.709 nan 8.210 nan 0.000 0.498 302 S N 3.429 119.129 115.700 -0.001 0.000 2.532 302 S HA 0.403 4.874 4.470 0.001 0.000 0.301 302 S C 0.677 175.277 174.600 0.000 0.000 1.083 302 S CA -0.839 57.360 58.200 -0.001 0.000 1.025 302 S CB 1.511 64.709 63.200 -0.004 0.000 1.056 302 S HN 0.697 nan 8.310 nan 0.000 0.494 303 E N 0.714 120.915 120.200 0.002 0.000 2.418 303 E HA -0.108 4.242 4.350 0.001 0.000 0.197 303 E C 1.246 177.847 176.600 0.002 0.000 1.026 303 E CA 0.659 57.060 56.400 0.003 0.000 0.862 303 E CB -0.126 29.576 29.700 0.004 0.000 0.799 303 E HN 0.836 nan 8.360 nan 0.000 0.518 304 E N 1.139 121.339 120.200 0.001 0.000 2.152 304 E HA -0.109 4.241 4.350 0.001 0.000 0.192 304 E C 1.884 178.484 176.600 -0.001 0.000 0.983 304 E CA 0.888 57.288 56.400 0.000 0.000 0.818 304 E CB 0.022 29.722 29.700 -0.001 0.000 0.758 304 E HN 0.398 nan 8.360 nan 0.000 0.467 305 I N -0.971 119.598 120.570 -0.001 0.000 2.617 305 I HA 0.022 4.193 4.170 0.001 0.000 0.256 305 I C 1.709 177.826 176.117 -0.000 0.000 1.167 305 I CA 0.855 62.154 61.300 -0.001 0.000 1.469 305 I CB 0.132 38.131 38.000 -0.002 0.000 1.098 305 I HN 0.354 nan 8.210 nan 0.000 0.436 306 G N 0.552 109.352 108.800 0.000 0.000 2.184 306 G HA2 -0.216 3.744 3.960 0.001 0.000 0.206 306 G HA3 -0.216 3.744 3.960 0.001 0.000 0.206 306 G C 0.352 175.252 174.900 0.000 0.000 0.995 306 G CA -0.473 44.628 45.100 0.001 0.000 0.651 306 G HN 0.168 nan 8.290 nan 0.000 0.511 307 M N 1.168 120.769 119.600 0.000 0.000 2.245 307 M HA 0.387 4.867 4.480 0.001 0.000 0.344 307 M C 0.429 176.729 176.300 0.001 0.000 1.170 307 M CA 0.783 56.083 55.300 0.000 0.000 1.135 307 M CB 0.498 33.097 32.600 -0.000 0.000 1.574 307 M HN 0.230 nan 8.290 nan 0.000 0.452 308 E N 1.763 121.963 120.200 0.000 0.000 2.195 308 E HA 0.206 4.557 4.350 0.001 0.000 0.271 308 E C 0.180 176.779 176.600 -0.000 0.000 0.923 308 E CA -0.465 55.935 56.400 0.001 0.000 0.790 308 E CB 2.179 31.879 29.700 0.000 0.000 1.155 308 E HN 0.641 nan 8.360 nan 0.000 0.402 309 L N 2.415 123.638 121.223 0.001 0.000 2.217 309 L HA -0.157 4.183 4.340 0.001 0.000 0.211 309 L C 1.587 178.456 176.870 -0.003 0.000 1.107 309 L CA 1.468 56.308 54.840 0.001 0.000 0.783 309 L CB 0.129 42.191 42.059 0.004 0.000 0.919 309 L HN 0.561 nan 8.230 nan 0.000 0.442 310 E N 0.303 120.501 120.200 -0.003 0.000 2.085 310 E HA -0.183 4.167 4.350 0.001 0.000 0.194 310 E C 0.500 177.094 176.600 -0.010 0.000 0.994 310 E CA 1.199 57.596 56.400 -0.005 0.000 0.801 310 E CB -0.040 29.658 29.700 -0.004 0.000 0.743 310 E HN 0.306 nan 8.360 nan 0.000 0.453 311 K N 0.559 120.954 120.400 -0.008 0.000 2.184 311 K HA 0.485 4.805 4.320 0.001 0.000 0.259 311 K C -1.122 175.470 176.600 -0.012 0.000 1.119 311 K CA -0.222 56.059 56.287 -0.011 0.000 0.991 311 K CB 1.127 33.622 32.500 -0.008 0.000 1.522 311 K HN -0.004 nan 8.250 nan 0.000 0.405 312 A N 2.095 124.904 122.820 -0.019 0.000 2.569 312 A HA 0.281 4.601 4.320 0.001 0.000 0.282 312 A C 0.111 177.672 177.584 -0.038 0.000 1.165 312 A CA -0.787 51.238 52.037 -0.021 0.000 0.747 312 A CB 0.503 19.493 19.000 -0.016 0.000 1.215 312 A HN 0.527 nan 8.150 nan 0.000 0.431 313 T N 0.104 114.637 114.554 -0.035 0.000 2.770 313 T HA 0.484 4.834 4.350 0.001 0.000 0.281 313 T C 1.497 176.155 174.700 -0.069 0.000 0.981 313 T CA -0.408 61.661 62.100 -0.052 0.000 0.955 313 T CB 0.201 69.049 68.868 -0.033 0.000 1.060 313 T HN 0.337 nan 8.240 nan 0.000 0.531 314 L N 0.920 122.082 121.223 -0.100 0.000 1.997 314 L HA -0.168 4.172 4.340 0.001 0.000 0.216 314 L C 3.138 180.025 176.870 0.029 0.000 1.074 314 L CA 1.957 56.718 54.840 -0.132 0.000 0.763 314 L CB -0.892 41.104 42.059 -0.106 0.000 0.890 314 L HN 0.823 nan 8.230 nan 0.000 0.434 315 E N 0.132 120.358 120.200 0.044 0.000 2.153 315 E HA -0.249 4.102 4.350 0.001 0.000 0.194 315 E C 1.429 178.067 176.600 0.063 0.000 0.988 315 E CA 1.766 58.207 56.400 0.070 0.000 0.811 315 E CB -0.649 29.077 29.700 0.043 0.000 0.746 315 E HN 0.529 nan 8.360 nan 0.000 0.466 316 D N 0.841 121.264 120.400 0.039 0.000 2.178 316 D HA -0.036 4.604 4.640 0.001 0.000 0.201 316 D C 0.241 176.575 176.300 0.056 0.000 0.980 316 D CA 0.622 54.642 54.000 0.034 0.000 0.842 316 D CB -0.113 40.695 40.800 0.014 0.000 0.948 316 D HN 0.089 nan 8.370 nan 0.000 0.472 317 L N 0.257 121.532 121.223 0.088 0.000 2.395 317 L HA 0.431 4.771 4.340 0.001 0.000 0.269 317 L C 1.272 178.254 176.870 0.185 0.000 1.133 317 L CA -0.095 54.832 54.840 0.145 0.000 0.812 317 L CB 1.086 43.262 42.059 0.195 0.000 1.125 317 L HN -0.085 nan 8.230 nan 0.000 0.452 318 G N 1.233 110.114 108.800 0.135 0.000 2.535 318 G HA2 0.614 4.574 3.960 0.001 0.000 0.303 318 G HA3 0.614 4.574 3.960 0.001 0.000 0.303 318 G C -0.921 173.999 174.900 0.033 0.000 1.237 318 G CA -0.327 44.819 45.100 0.076 0.000 0.986 318 G HN 0.521 nan 8.290 nan 0.000 0.494 319 Q N -1.765 118.004 119.800 -0.052 0.000 2.501 319 Q HA 0.630 4.971 4.340 0.001 0.000 0.288 319 Q C -1.116 174.826 176.000 -0.096 0.000 1.051 319 Q CA -0.904 54.807 55.803 -0.153 0.000 0.788 319 Q CB 2.701 31.255 28.738 -0.307 0.000 1.469 319 Q HN 0.854 nan 8.270 nan 0.000 0.416 320 A N 0.824 123.580 122.820 -0.106 0.000 2.574 320 A HA 0.350 4.670 4.320 0.001 0.000 0.297 320 A C -0.312 177.227 177.584 -0.074 0.000 1.062 320 A CA -0.547 51.451 52.037 -0.066 0.000 0.686 320 A CB 1.701 20.681 19.000 -0.033 0.000 1.285 320 A HN 0.617 nan 8.150 nan 0.000 0.403 321 K N 0.011 120.377 120.400 -0.057 0.000 2.283 321 K HA 0.029 4.349 4.320 0.001 0.000 0.202 321 K C 0.487 177.064 176.600 -0.038 0.000 1.048 321 K CA 1.180 57.437 56.287 -0.050 0.000 0.948 321 K CB 0.030 32.507 32.500 -0.039 0.000 0.742 321 K HN 0.664 nan 8.250 nan 0.000 0.458 322 R N -1.218 119.263 120.500 -0.032 0.000 2.690 322 R HA 0.309 4.649 4.340 0.001 0.000 0.269 322 R C -2.159 174.127 176.300 -0.023 0.000 1.037 322 R CA -0.562 55.524 56.100 -0.024 0.000 0.877 322 R CB 2.035 32.324 30.300 -0.019 0.000 1.255 322 R HN -0.090 nan 8.270 nan 0.000 0.467 323 V N 3.177 123.078 119.914 -0.021 0.000 2.777 323 V HA 0.649 4.770 4.120 0.001 0.000 0.306 323 V C -1.757 174.319 176.094 -0.030 0.000 1.112 323 V CA -0.437 61.846 62.300 -0.028 0.000 0.917 323 V CB 2.246 34.055 31.823 -0.024 0.000 1.018 323 V HN 0.500 nan 8.190 nan 0.000 0.426 324 V N 7.704 127.591 119.914 -0.044 0.000 2.531 324 V HA 0.612 4.733 4.120 0.001 0.000 0.301 324 V C -0.523 175.539 176.094 -0.054 0.000 1.034 324 V CA -0.388 61.893 62.300 -0.032 0.000 0.865 324 V CB 1.859 33.669 31.823 -0.022 0.000 0.995 324 V HN 0.750 nan 8.190 nan 0.000 0.424 325 I N 4.753 125.317 120.570 -0.009 0.000 2.439 325 I HA 0.473 4.643 4.170 0.001 0.000 0.285 325 I C -0.025 176.145 176.117 0.089 0.000 1.021 325 I CA -0.408 60.893 61.300 0.001 0.000 1.091 325 I CB 1.686 39.709 38.000 0.038 0.000 1.242 325 I HN 0.492 nan 8.210 nan 0.000 0.439 326 N N 4.255 122.956 118.700 0.002 0.000 2.495 326 N HA 0.320 5.060 4.740 0.001 0.000 0.294 326 N C 1.145 176.539 175.510 -0.193 0.000 1.276 326 N CA -0.513 52.550 53.050 0.020 0.000 0.973 326 N CB 0.767 39.245 38.487 -0.015 0.000 1.143 326 N HN 0.384 nan 8.380 nan 0.000 0.589 327 K N 0.262 120.541 120.400 -0.201 0.000 2.074 327 K HA -0.178 4.143 4.320 0.001 0.000 0.209 327 K C -0.283 176.047 176.600 -0.450 0.000 1.048 327 K CA 1.891 57.901 56.287 -0.461 0.000 0.926 327 K CB -0.218 32.192 32.500 -0.150 0.000 0.713 327 K HN 0.633 nan 8.250 nan 0.000 0.444 328 D N -2.281 117.972 120.400 -0.245 0.000 2.672 328 D HA 0.073 4.713 4.640 0.001 0.000 0.287 328 D C -0.388 175.833 176.300 -0.130 0.000 1.559 328 D CA -0.317 53.583 54.000 -0.167 0.000 0.796 328 D CB 0.529 41.270 40.800 -0.098 0.000 1.181 328 D HN -0.228 nan 8.370 nan 0.000 0.458 329 T N -0.367 114.089 114.554 -0.163 0.000 2.909 329 T HA 0.643 4.994 4.350 0.001 0.000 0.299 329 T C -1.390 173.147 174.700 -0.271 0.000 1.073 329 T CA -0.289 61.698 62.100 -0.189 0.000 0.999 329 T CB 1.787 70.571 68.868 -0.139 0.000 1.098 329 T HN -0.064 nan 8.240 nan 0.000 0.477 330 T N 2.383 116.645 114.554 -0.486 0.000 2.881 330 T HA 0.542 4.893 4.350 0.001 0.000 0.291 330 T C -0.745 173.602 174.700 -0.588 0.000 0.990 330 T CA -0.525 61.219 62.100 -0.594 0.000 0.976 330 T CB 1.489 69.811 68.868 -0.910 0.000 0.970 330 T HN 0.610 nan 8.240 nan 0.000 0.438 331 T N 3.674 118.049 114.554 -0.299 0.000 2.792 331 T HA 0.715 5.065 4.350 0.001 0.000 0.280 331 T C -0.631 174.007 174.700 -0.103 0.000 0.990 331 T CA -0.656 61.335 62.100 -0.182 0.000 0.960 331 T CB 0.187 68.987 68.868 -0.114 0.000 0.939 331 T HN 0.466 nan 8.240 nan 0.000 0.439 332 I N 5.909 126.450 120.570 -0.048 0.000 2.339 332 I HA 0.467 4.637 4.170 0.001 0.000 0.290 332 I C -0.343 175.771 176.117 -0.006 0.000 0.994 332 I CA -0.780 60.517 61.300 -0.005 0.000 1.191 332 I CB 1.513 39.544 38.000 0.051 0.000 1.343 332 I HN 0.567 nan 8.210 nan 0.000 0.458 333 I N 5.503 126.065 120.570 -0.014 0.000 2.404 333 I HA 0.273 4.444 4.170 0.001 0.000 0.293 333 I C -0.245 175.862 176.117 -0.017 0.000 0.992 333 I CA -0.475 60.816 61.300 -0.015 0.000 1.149 333 I CB 1.291 39.280 38.000 -0.018 0.000 1.315 333 I HN 0.550 nan 8.210 nan 0.000 0.446 334 D N 4.780 125.171 120.400 -0.015 0.000 2.927 334 D HA -0.128 4.512 4.640 0.001 0.000 0.236 334 D C 0.271 176.558 176.300 -0.023 0.000 1.163 334 D CA 0.888 54.877 54.000 -0.018 0.000 0.801 334 D CB -0.313 40.474 40.800 -0.022 0.000 0.975 334 D HN 0.823 nan 8.370 nan 0.000 0.413 335 G N 0.083 108.873 108.800 -0.015 0.000 2.483 335 G HA2 0.382 4.342 3.960 0.001 0.000 0.248 335 G HA3 0.382 4.342 3.960 0.001 0.000 0.248 335 G C 0.865 175.752 174.900 -0.022 0.000 1.248 335 G CA -0.465 44.624 45.100 -0.017 0.000 0.838 335 G HN 0.374 nan 8.290 nan 0.000 0.566 336 V N 2.445 122.341 119.914 -0.030 0.000 2.443 336 V HA 0.366 4.486 4.120 0.001 0.000 0.326 336 V C 1.260 177.344 176.094 -0.017 0.000 1.580 336 V CA -0.082 62.200 62.300 -0.030 0.000 1.629 336 V CB -0.520 31.274 31.823 -0.048 0.000 1.471 336 V HN 0.769 nan 8.190 nan 0.000 0.532 337 G N 0.083 108.876 108.800 -0.011 0.000 2.389 337 G HA2 0.499 4.460 3.960 0.001 0.000 0.328 337 G HA3 0.499 4.460 3.960 0.001 0.000 0.328 337 G C -0.286 174.611 174.900 -0.006 0.000 1.133 337 G CA -0.463 44.634 45.100 -0.006 0.000 0.891 337 G HN 0.287 nan 8.290 nan 0.000 0.485 338 E N 1.011 121.209 120.200 -0.004 0.000 2.414 338 E HA 0.005 4.355 4.350 0.001 0.000 0.263 338 E C 0.612 177.210 176.600 -0.004 0.000 1.000 338 E CA -0.068 56.330 56.400 -0.004 0.000 0.914 338 E CB 1.017 30.715 29.700 -0.002 0.000 0.948 338 E HN 0.462 nan 8.360 nan 0.000 0.444 339 E N 1.276 121.473 120.200 -0.005 0.000 2.461 339 E HA -0.003 4.348 4.350 0.001 0.000 0.196 339 E C 0.604 177.201 176.600 -0.004 0.000 1.129 339 E CA 0.188 56.585 56.400 -0.005 0.000 0.902 339 E CB 0.186 29.883 29.700 -0.005 0.000 0.963 339 E HN 0.463 nan 8.360 nan 0.000 0.503 340 A N -0.399 122.418 122.820 -0.004 0.000 2.167 340 A HA 0.466 4.786 4.320 0.001 0.000 0.184 340 A C 1.938 179.520 177.584 -0.004 0.000 1.675 340 A CA 0.523 52.558 52.037 -0.004 0.000 1.215 340 A CB 0.090 19.087 19.000 -0.003 0.000 1.427 340 A HN 0.196 nan 8.150 nan 0.000 0.457 341 A N 0.537 123.354 122.820 -0.004 0.000 1.898 341 A HA 0.111 4.431 4.320 0.001 0.000 0.214 341 A C 1.904 179.485 177.584 -0.005 0.000 1.183 341 A CA 1.418 53.453 52.037 -0.004 0.000 0.622 341 A CB -0.585 18.414 19.000 -0.003 0.000 0.824 341 A HN 0.429 nan 8.150 nan 0.000 0.444 342 I N -0.555 120.012 120.570 -0.005 0.000 2.226 342 I HA -0.309 3.862 4.170 0.001 0.000 0.245 342 I C 2.673 178.786 176.117 -0.007 0.000 1.100 342 I CA 1.499 62.795 61.300 -0.006 0.000 1.374 342 I CB -0.314 37.684 38.000 -0.005 0.000 1.057 342 I HN 0.324 nan 8.210 nan 0.000 0.413 343 Q N 0.575 120.371 119.800 -0.006 0.000 2.119 343 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 343 Q C 2.316 178.311 176.000 -0.008 0.000 0.972 343 Q CA 1.660 57.459 55.803 -0.007 0.000 0.847 343 Q CB -0.589 28.145 28.738 -0.006 0.000 0.903 343 Q HN 0.580 nan 8.270 nan 0.000 0.433 344 G N 0.408 109.204 108.800 -0.007 0.000 2.418 344 G HA2 -0.323 3.637 3.960 0.001 0.000 0.217 344 G HA3 -0.323 3.637 3.960 0.001 0.000 0.217 344 G C 1.510 176.404 174.900 -0.009 0.000 1.158 344 G CA 0.893 45.989 45.100 -0.007 0.000 0.771 344 G HN 0.205 nan 8.290 nan 0.000 0.545 345 R N 0.269 120.763 120.500 -0.010 0.000 2.096 345 R HA 0.008 4.349 4.340 0.001 0.000 0.235 345 R C 2.518 178.809 176.300 -0.014 0.000 1.127 345 R CA 1.486 57.578 56.100 -0.012 0.000 0.968 345 R CB -0.898 29.394 30.300 -0.012 0.000 0.861 345 R HN 0.203 nan 8.270 nan 0.000 0.440 346 V N 0.825 120.732 119.914 -0.012 0.000 2.343 346 V HA -0.215 3.905 4.120 0.001 0.000 0.247 346 V C 2.344 178.430 176.094 -0.013 0.000 1.051 346 V CA 1.979 64.271 62.300 -0.013 0.000 1.036 346 V CB -0.920 30.896 31.823 -0.011 0.000 0.654 346 V HN 0.569 nan 8.190 nan 0.000 0.451 347 A N -1.151 121.662 122.820 -0.011 0.000 1.972 347 A HA -0.279 4.042 4.320 0.001 0.000 0.219 347 A C 2.166 179.743 177.584 -0.012 0.000 1.169 347 A CA 1.850 53.881 52.037 -0.011 0.000 0.635 347 A CB -0.432 18.563 19.000 -0.009 0.000 0.810 347 A HN 0.634 nan 8.150 nan 0.000 0.446 348 Q N -0.755 119.038 119.800 -0.013 0.000 2.123 348 Q HA -0.037 4.303 4.340 0.001 0.000 0.199 348 Q C 1.934 177.924 176.000 -0.017 0.000 0.966 348 Q CA 1.309 57.103 55.803 -0.014 0.000 0.845 348 Q CB -0.218 28.511 28.738 -0.014 0.000 0.907 348 Q HN 0.772 nan 8.270 nan 0.000 0.439 349 I N 0.047 120.605 120.570 -0.020 0.000 2.353 349 I HA -0.212 3.958 4.170 0.001 0.000 0.248 349 I C 2.226 178.329 176.117 -0.023 0.000 1.119 349 I CA 0.854 62.139 61.300 -0.024 0.000 1.417 349 I CB -0.161 37.822 38.000 -0.028 0.000 1.078 349 I HN 0.083 nan 8.210 nan 0.000 0.421 350 R N 0.227 120.716 120.500 -0.019 0.000 2.148 350 R HA -0.121 4.220 4.340 0.001 0.000 0.227 350 R C 2.245 178.536 176.300 -0.015 0.000 1.103 350 R CA 0.715 56.805 56.100 -0.018 0.000 0.983 350 R CB -0.182 30.109 30.300 -0.015 0.000 0.874 350 R HN 0.364 nan 8.270 nan 0.000 0.451 351 Q N 0.920 120.711 119.800 -0.015 0.000 2.172 351 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 351 Q C 1.712 177.704 176.000 -0.013 0.000 0.964 351 Q CA 1.533 57.328 55.803 -0.013 0.000 0.855 351 Q CB 0.195 28.926 28.738 -0.011 0.000 0.918 351 Q HN 0.448 nan 8.270 nan 0.000 0.444 352 Q N -0.460 119.330 119.800 -0.017 0.000 2.311 352 Q HA 0.014 4.354 4.340 0.001 0.000 0.203 352 Q C 2.006 177.995 176.000 -0.018 0.000 0.954 352 Q CA 0.530 56.322 55.803 -0.018 0.000 0.885 352 Q CB 0.152 28.877 28.738 -0.023 0.000 0.963 352 Q HN 0.369 nan 8.270 nan 0.000 0.471 353 I N 0.913 121.471 120.570 -0.020 0.000 2.493 353 I HA -0.201 3.969 4.170 0.001 0.000 0.254 353 I C 1.769 177.878 176.117 -0.013 0.000 1.160 353 I CA 0.764 62.053 61.300 -0.020 0.000 1.445 353 I CB -0.110 37.877 38.000 -0.022 0.000 1.086 353 I HN 0.138 nan 8.210 nan 0.000 0.433 354 E N 1.184 121.377 120.200 -0.011 0.000 2.338 354 E HA -0.195 4.155 4.350 0.001 0.000 0.197 354 E C 1.601 178.197 176.600 -0.006 0.000 1.007 354 E CA 1.071 57.466 56.400 -0.008 0.000 0.849 354 E CB 0.002 29.698 29.700 -0.008 0.000 0.774 354 E HN 0.741 nan 8.360 nan 0.000 0.506 355 E N -0.135 120.061 120.200 -0.007 0.000 2.391 355 E HA 0.240 4.590 4.350 0.001 0.000 0.206 355 E C 0.617 177.215 176.600 -0.002 0.000 0.851 355 E CA -0.020 56.377 56.400 -0.004 0.000 1.059 355 E CB 0.144 29.840 29.700 -0.005 0.000 1.065 355 E HN -0.000 nan 8.360 nan 0.000 0.512 356 A N 2.457 125.275 122.820 -0.004 0.000 2.438 356 A HA 0.253 4.574 4.320 0.001 0.000 0.280 356 A C 0.334 177.922 177.584 0.005 0.000 1.160 356 A CA 0.013 52.051 52.037 0.001 0.000 0.821 356 A CB -0.330 18.668 19.000 -0.004 0.000 1.101 356 A HN 0.263 nan 8.150 nan 0.000 0.515 357 T N 0.695 115.256 114.554 0.011 0.000 3.145 357 T HA 0.587 4.938 4.350 0.001 0.000 0.362 357 T C -0.272 174.442 174.700 0.023 0.000 1.340 357 T CA 0.029 62.137 62.100 0.013 0.000 1.069 357 T CB -0.642 68.231 68.868 0.010 0.000 1.129 357 T HN 1.506 nan 8.240 nan 0.000 0.585 358 S N 0.833 116.551 115.700 0.030 0.000 2.604 358 S HA 0.245 4.716 4.470 0.001 0.000 0.296 358 S C -0.210 174.425 174.600 0.059 0.000 1.097 358 S CA -0.839 57.390 58.200 0.049 0.000 0.883 358 S CB 1.062 64.302 63.200 0.068 0.000 1.081 358 S HN 0.189 nan 8.310 nan 0.000 0.448 359 D N 0.928 121.366 120.400 0.063 0.000 2.172 359 D HA -0.118 4.522 4.640 0.001 0.000 0.196 359 D C 1.304 177.651 176.300 0.077 0.000 0.999 359 D CA 2.042 56.078 54.000 0.059 0.000 0.856 359 D CB -0.288 40.548 40.800 0.061 0.000 0.934 359 D HN 0.678 nan 8.370 nan 0.000 0.453 360 Y N 1.605 121.903 120.300 -0.002 0.000 2.109 360 Y HA -0.178 4.372 4.550 0.001 0.000 0.285 360 Y C 1.789 177.682 175.900 -0.011 0.000 1.131 360 Y CA 1.775 59.873 58.100 -0.004 0.000 1.121 360 Y CB -0.233 38.227 38.460 -0.001 0.000 0.987 360 Y HN -0.159 nan 8.280 nan 0.000 0.495 361 D N -0.290 120.155 120.400 0.074 0.000 2.182 361 D HA -0.165 4.476 4.640 0.001 0.000 0.201 361 D C 2.206 178.455 176.300 -0.085 0.000 0.986 361 D CA 1.256 55.245 54.000 -0.018 0.000 0.847 361 D CB -0.308 40.525 40.800 0.054 0.000 0.942 361 D HN 0.325 nan 8.370 nan 0.000 0.467 362 R N 0.648 121.114 120.500 -0.057 0.000 2.057 362 R HA -0.098 4.243 4.340 0.001 0.000 0.229 362 R C 2.059 178.308 176.300 -0.085 0.000 1.136 362 R CA 1.370 57.437 56.100 -0.054 0.000 0.952 362 R CB 0.007 30.291 30.300 -0.026 0.000 0.848 362 R HN 0.311 nan 8.270 nan 0.000 0.430 363 E N -0.093 120.044 120.200 -0.106 0.000 2.347 363 E HA -0.137 4.214 4.350 0.001 0.000 0.196 363 E C 1.499 178.001 176.600 -0.164 0.000 1.008 363 E CA 0.577 56.910 56.400 -0.111 0.000 0.852 363 E CB 0.110 29.759 29.700 -0.085 0.000 0.783 363 E HN 0.065 nan 8.360 nan 0.000 0.505 364 K N 0.930 121.176 120.400 -0.257 0.000 2.103 364 K HA 0.005 4.325 4.320 0.001 0.000 0.204 364 K C 2.132 178.635 176.600 -0.161 0.000 1.052 364 K CA 0.670 56.792 56.287 -0.275 0.000 0.945 364 K CB -0.108 32.136 32.500 -0.426 0.000 0.722 364 K HN 0.288 nan 8.250 nan 0.000 0.443 365 L N 0.928 122.074 121.223 -0.128 0.000 2.156 365 L HA -0.140 4.201 4.340 0.001 0.000 0.208 365 L C 2.543 179.373 176.870 -0.067 0.000 1.095 365 L CA 0.826 55.615 54.840 -0.084 0.000 0.770 365 L CB -0.343 41.676 42.059 -0.067 0.000 0.914 365 L HN 0.093 nan 8.230 nan 0.000 0.439 366 Q N 0.467 120.226 119.800 -0.068 0.000 2.096 366 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 366 Q C 2.030 178.003 176.000 -0.046 0.000 0.982 366 Q CA 1.608 57.381 55.803 -0.051 0.000 0.850 366 Q CB -0.217 28.492 28.738 -0.048 0.000 0.901 366 Q HN 0.600 nan 8.270 nan 0.000 0.422 367 E N 0.015 120.180 120.200 -0.057 0.000 2.265 367 E HA -0.143 4.207 4.350 0.001 0.000 0.196 367 E C 2.031 178.611 176.600 -0.033 0.000 0.996 367 E CA 0.519 56.893 56.400 -0.043 0.000 0.832 367 E CB 0.049 29.718 29.700 -0.052 0.000 0.756 367 E HN 0.221 nan 8.360 nan 0.000 0.491 368 R N 0.080 120.554 120.500 -0.042 0.000 2.112 368 R HA -0.042 4.299 4.340 0.001 0.000 0.216 368 R C 2.559 178.844 176.300 -0.025 0.000 1.080 368 R CA 0.985 57.064 56.100 -0.034 0.000 0.996 368 R CB -0.002 30.270 30.300 -0.046 0.000 0.902 368 R HN 0.134 nan 8.270 nan 0.000 0.449 369 V N -1.736 118.162 119.914 -0.027 0.000 2.626 369 V HA -0.021 4.100 4.120 0.001 0.000 0.252 369 V C 2.167 178.252 176.094 -0.015 0.000 1.067 369 V CA 1.665 63.953 62.300 -0.020 0.000 1.081 369 V CB -0.727 31.083 31.823 -0.021 0.000 0.686 369 V HN 0.203 nan 8.190 nan 0.000 0.468 370 A N 0.565 123.376 122.820 -0.016 0.000 1.930 370 A HA -0.091 4.229 4.320 0.001 0.000 0.217 370 A C 2.356 179.937 177.584 -0.005 0.000 1.175 370 A CA 1.856 53.886 52.037 -0.011 0.000 0.627 370 A CB -0.436 18.556 19.000 -0.013 0.000 0.815 370 A HN 0.581 nan 8.150 nan 0.000 0.443 371 K N -1.092 119.307 120.400 -0.001 0.000 2.031 371 K HA -0.009 4.312 4.320 0.001 0.000 0.205 371 K C 1.890 178.496 176.600 0.010 0.000 1.049 371 K CA 1.117 57.410 56.287 0.011 0.000 0.939 371 K CB -0.289 32.225 32.500 0.024 0.000 0.717 371 K HN 0.330 nan 8.250 nan 0.000 0.438 372 L N 0.806 122.030 121.223 0.002 0.000 2.007 372 L HA -0.028 4.313 4.340 0.001 0.000 0.205 372 L C 2.110 178.979 176.870 -0.001 0.000 1.073 372 L CA 1.713 56.553 54.840 0.001 0.000 0.744 372 L CB -0.634 41.422 42.059 -0.006 0.000 0.898 372 L HN 0.093 nan 8.230 nan 0.000 0.435 373 A N -1.305 121.512 122.820 -0.005 0.000 2.206 373 A HA 0.151 4.471 4.320 0.001 0.000 0.211 373 A C 2.128 179.709 177.584 -0.005 0.000 1.158 373 A CA 0.925 52.959 52.037 -0.006 0.000 0.761 373 A CB -1.013 17.982 19.000 -0.008 0.000 0.801 373 A HN 0.498 nan 8.150 nan 0.000 0.473 374 G N -0.655 108.143 108.800 -0.004 0.000 2.426 374 G HA2 0.374 4.334 3.960 0.001 0.000 0.214 374 G HA3 0.374 4.334 3.960 0.001 0.000 0.214 374 G C 1.150 176.048 174.900 -0.004 0.000 1.156 374 G CA 0.629 45.726 45.100 -0.004 0.000 0.802 374 G HN 1.556 nan 8.290 nan 0.000 0.534 375 G N -1.402 107.398 108.800 -0.001 0.000 2.697 375 G HA2 -0.043 3.917 3.960 0.001 0.000 0.240 375 G HA3 -0.043 3.917 3.960 0.001 0.000 0.240 375 G C -0.555 174.342 174.900 -0.004 0.000 1.346 375 G CA -0.142 44.957 45.100 -0.001 0.000 0.887 375 G HN 1.031 nan 8.290 nan 0.000 0.569 376 V N 0.266 120.176 119.914 -0.006 0.000 2.709 376 V HA 0.748 4.869 4.120 0.001 0.000 0.308 376 V C 0.740 176.828 176.094 -0.010 0.000 1.062 376 V CA -0.070 62.224 62.300 -0.010 0.000 0.901 376 V CB 1.612 33.428 31.823 -0.012 0.000 1.003 376 V HN 2.058 nan 8.190 nan 0.000 0.425 377 A N 3.994 126.807 122.820 -0.011 0.000 2.328 377 A HA 0.736 5.056 4.320 0.001 0.000 0.284 377 A C -0.584 176.994 177.584 -0.010 0.000 1.160 377 A CA -0.340 51.691 52.037 -0.010 0.000 0.818 377 A CB 0.854 19.848 19.000 -0.009 0.000 1.087 377 A HN 0.715 nan 8.150 nan 0.000 0.504 378 V N 5.117 125.026 119.914 -0.008 0.000 2.350 378 V HA 0.238 4.358 4.120 0.001 0.000 0.285 378 V C -0.124 175.967 176.094 -0.005 0.000 1.014 378 V CA -0.144 62.151 62.300 -0.007 0.000 0.831 378 V CB 1.010 32.828 31.823 -0.008 0.000 1.000 378 V HN 0.764 nan 8.190 nan 0.000 0.433 379 I N 5.314 125.882 120.570 -0.003 0.000 2.396 379 I HA 0.288 4.458 4.170 0.001 0.000 0.289 379 I C 0.281 176.398 176.117 -0.001 0.000 1.056 379 I CA -0.154 61.145 61.300 -0.001 0.000 1.365 379 I CB 0.773 38.773 38.000 0.001 0.000 1.407 379 I HN 0.483 nan 8.210 nan 0.000 0.509 380 K N 5.865 126.264 120.400 -0.002 0.000 2.334 380 K HA 0.411 4.731 4.320 0.001 0.000 0.265 380 K C -0.885 175.715 176.600 -0.001 0.000 1.039 380 K CA -0.541 55.745 56.287 -0.002 0.000 0.920 380 K CB 1.690 34.188 32.500 -0.003 0.000 1.160 380 K HN 0.315 nan 8.250 nan 0.000 0.451 381 V N 2.713 122.627 119.914 -0.000 0.000 2.508 381 V HA 0.264 4.384 4.120 0.001 0.000 0.281 381 V C 0.839 176.933 176.094 -0.001 0.000 1.041 381 V CA -0.403 61.897 62.300 -0.000 0.000 1.016 381 V CB 1.023 32.846 31.823 0.001 0.000 0.984 381 V HN 0.875 nan 8.190 nan 0.000 0.478 382 G N 2.927 111.726 108.800 -0.001 0.000 2.441 382 G HA2 0.850 4.810 3.960 0.001 0.000 0.334 382 G HA3 0.850 4.810 3.960 0.001 0.000 0.334 382 G C -0.623 174.276 174.900 -0.002 0.000 1.161 382 G CA 0.009 45.108 45.100 -0.001 0.000 0.935 382 G HN 1.221 nan 8.290 nan 0.000 0.488 383 A N -0.696 122.123 122.820 -0.002 0.000 2.564 383 A HA 0.791 5.112 4.320 0.001 0.000 0.291 383 A C 0.846 178.429 177.584 -0.002 0.000 1.102 383 A CA 0.429 52.465 52.037 -0.002 0.000 0.660 383 A CB 0.458 19.457 19.000 -0.002 0.000 1.283 383 A HN 1.842 nan 8.150 nan 0.000 0.430 384 A N -0.173 122.646 122.820 -0.002 0.000 1.855 384 A HA 0.353 4.673 4.320 0.001 0.000 0.215 384 A C 1.422 179.005 177.584 -0.001 0.000 1.191 384 A CA 2.570 54.606 52.037 -0.002 0.000 0.613 384 A CB -0.885 18.114 19.000 -0.002 0.000 0.829 384 A HN 2.145 nan 8.150 nan 0.000 0.442 385 T N -4.315 110.238 114.554 -0.002 0.000 2.950 385 T HA 0.484 4.835 4.350 0.001 0.000 0.288 385 T C 0.588 175.287 174.700 -0.001 0.000 1.035 385 T CA 0.034 62.133 62.100 -0.001 0.000 1.028 385 T CB 1.971 70.838 68.868 -0.001 0.000 1.109 385 T HN 0.314 nan 8.240 nan 0.000 0.514 386 E N -0.094 120.106 120.200 -0.000 0.000 2.047 386 E HA -0.146 4.204 4.350 0.001 0.000 0.191 386 E C 2.180 178.780 176.600 -0.000 0.000 0.987 386 E CA 1.634 58.034 56.400 -0.000 0.000 0.799 386 E CB -0.202 29.498 29.700 0.001 0.000 0.752 386 E HN 0.627 nan 8.360 nan 0.000 0.449 387 V N -0.911 119.003 119.914 -0.001 0.000 2.392 387 V HA -0.229 3.892 4.120 0.001 0.000 0.249 387 V C 1.807 177.900 176.094 -0.003 0.000 1.059 387 V CA 2.061 64.360 62.300 -0.001 0.000 1.051 387 V CB -0.674 31.148 31.823 -0.002 0.000 0.658 387 V HN 0.169 nan 8.190 nan 0.000 0.455 388 E N -0.318 119.880 120.200 -0.003 0.000 2.107 388 E HA -0.133 4.217 4.350 0.001 0.000 0.191 388 E C 2.199 178.797 176.600 -0.003 0.000 0.982 388 E CA 1.477 57.875 56.400 -0.003 0.000 0.809 388 E CB -0.254 29.444 29.700 -0.003 0.000 0.756 388 E HN 0.541 nan 8.360 nan 0.000 0.459 389 M N 1.187 120.785 119.600 -0.002 0.000 2.086 389 M HA -0.164 4.316 4.480 0.001 0.000 0.261 389 M C 1.729 178.028 176.300 -0.002 0.000 1.067 389 M CA 1.571 56.870 55.300 -0.002 0.000 1.116 389 M CB -0.175 32.424 32.600 -0.001 0.000 1.348 389 M HN -0.118 nan 8.290 nan 0.000 0.407 390 K N 0.204 120.603 120.400 -0.002 0.000 2.057 390 K HA -0.168 4.153 4.320 0.001 0.000 0.207 390 K C 1.944 178.542 176.600 -0.004 0.000 1.049 390 K CA 1.158 57.444 56.287 -0.002 0.000 0.931 390 K CB -0.636 31.863 32.500 -0.001 0.000 0.714 390 K HN 0.460 nan 8.250 nan 0.000 0.440 391 E N 1.358 121.555 120.200 -0.005 0.000 2.106 391 E HA -0.166 4.184 4.350 0.001 0.000 0.192 391 E C 1.950 178.546 176.600 -0.007 0.000 0.984 391 E CA 1.063 57.459 56.400 -0.007 0.000 0.806 391 E CB 0.133 29.829 29.700 -0.007 0.000 0.750 391 E HN 0.193 nan 8.360 nan 0.000 0.458 392 K N 0.796 121.193 120.400 -0.005 0.000 2.097 392 K HA -0.135 4.185 4.320 0.001 0.000 0.205 392 K C 2.279 178.878 176.600 -0.002 0.000 1.050 392 K CA 1.040 57.325 56.287 -0.004 0.000 0.938 392 K CB -0.004 32.494 32.500 -0.003 0.000 0.718 392 K HN -0.083 nan 8.250 nan 0.000 0.442 393 K N 0.297 120.696 120.400 -0.002 0.000 2.026 393 K HA -0.136 4.185 4.320 0.001 0.000 0.208 393 K C 1.973 178.572 176.600 -0.001 0.000 1.048 393 K CA 1.328 57.615 56.287 0.000 0.000 0.929 393 K CB -0.175 32.326 32.500 0.001 0.000 0.713 393 K HN 0.167 nan 8.250 nan 0.000 0.439 394 A N 1.514 124.331 122.820 -0.006 0.000 1.902 394 A HA -0.153 4.167 4.320 0.001 0.000 0.217 394 A C 2.108 179.683 177.584 -0.015 0.000 1.181 394 A CA 1.381 53.411 52.037 -0.013 0.000 0.623 394 A CB -0.462 18.528 19.000 -0.017 0.000 0.818 394 A HN 0.334 nan 8.150 nan 0.000 0.443 395 R N -0.804 119.689 120.500 -0.011 0.000 2.115 395 R HA -0.054 4.286 4.340 0.001 0.000 0.230 395 R C 2.002 178.301 176.300 -0.001 0.000 1.111 395 R CA 1.282 57.376 56.100 -0.010 0.000 0.976 395 R CB -0.398 29.897 30.300 -0.009 0.000 0.870 395 R HN 0.419 nan 8.270 nan 0.000 0.445 396 V N 1.160 121.077 119.914 0.004 0.000 2.307 396 V HA -0.216 3.904 4.120 0.001 0.000 0.245 396 V C 1.975 178.087 176.094 0.030 0.000 1.045 396 V CA 1.739 64.047 62.300 0.014 0.000 1.024 396 V CB -0.364 31.466 31.823 0.011 0.000 0.651 396 V HN 0.345 nan 8.190 nan 0.000 0.449 397 E N -0.372 119.845 120.200 0.028 0.000 2.118 397 E HA -0.272 4.078 4.350 0.001 0.000 0.195 397 E C 1.986 178.624 176.600 0.063 0.000 0.992 397 E CA 1.483 57.916 56.400 0.056 0.000 0.804 397 E CB -0.171 29.542 29.700 0.022 0.000 0.741 397 E HN 0.546 nan 8.360 nan 0.000 0.458 398 D N -0.103 120.292 120.400 -0.008 0.000 2.162 398 D HA -0.025 4.615 4.640 0.001 0.000 0.203 398 D C 1.857 178.173 176.300 0.026 0.000 0.967 398 D CA 0.967 54.938 54.000 -0.048 0.000 0.840 398 D CB 0.114 40.879 40.800 -0.058 0.000 0.972 398 D HN 0.106 nan 8.370 nan 0.000 0.482 399 A N 0.454 123.294 122.820 0.033 0.000 2.014 399 A HA -0.082 4.238 4.320 0.001 0.000 0.218 399 A C 2.119 179.739 177.584 0.060 0.000 1.163 399 A CA 0.578 52.638 52.037 0.038 0.000 0.652 399 A CB -0.439 18.573 19.000 0.020 0.000 0.808 399 A HN 0.273 nan 8.150 nan 0.000 0.449 400 L N -0.650 120.624 121.223 0.084 0.000 2.056 400 L HA -0.138 4.203 4.340 0.001 0.000 0.207 400 L C 2.328 179.246 176.870 0.081 0.000 1.078 400 L CA 1.939 56.824 54.840 0.074 0.000 0.749 400 L CB -0.722 41.382 42.059 0.073 0.000 0.901 400 L HN 0.532 nan 8.230 nan 0.000 0.433 401 H N -1.061 118.006 119.070 -0.005 0.000 2.319 401 H HA -0.127 4.430 4.556 0.001 0.000 0.299 401 H C 2.054 177.381 175.328 -0.001 0.000 1.092 401 H CA 1.299 57.345 56.048 -0.003 0.000 1.302 401 H CB 0.044 29.803 29.762 -0.004 0.000 1.373 401 H HN 0.510 nan 8.280 nan 0.000 0.497 402 A N 0.412 123.311 122.820 0.132 0.000 1.902 402 A HA -0.147 4.173 4.320 0.001 0.000 0.217 402 A C 2.554 180.162 177.584 0.040 0.000 1.181 402 A CA 2.015 54.093 52.037 0.068 0.000 0.623 402 A CB -0.761 18.267 19.000 0.047 0.000 0.818 402 A HN 0.336 nan 8.150 nan 0.000 0.443 403 T N -0.831 113.743 114.554 0.033 0.000 2.857 403 T HA -0.078 4.273 4.350 0.001 0.000 0.266 403 T C 2.100 176.802 174.700 0.004 0.000 1.048 403 T CA 1.482 63.591 62.100 0.015 0.000 1.139 403 T CB -0.190 68.686 68.868 0.012 0.000 0.874 403 T HN 0.516 nan 8.240 nan 0.000 0.455 404 R N 2.254 122.750 120.500 -0.006 0.000 2.083 404 R HA 0.040 4.381 4.340 0.001 0.000 0.237 404 R C 2.320 178.612 176.300 -0.013 0.000 1.137 404 R CA 2.007 58.091 56.100 -0.025 0.000 0.951 404 R CB -1.087 29.172 30.300 -0.068 0.000 0.851 404 R HN 0.310 nan 8.270 nan 0.000 0.434 405 A N 0.182 123.002 122.820 0.000 0.000 1.933 405 A HA -0.002 4.318 4.320 0.001 0.000 0.218 405 A C 2.395 179.986 177.584 0.012 0.000 1.175 405 A CA 1.809 53.853 52.037 0.011 0.000 0.628 405 A CB -1.035 17.982 19.000 0.029 0.000 0.814 405 A HN 0.525 nan 8.150 nan 0.000 0.444 406 A N -0.677 122.150 122.820 0.012 0.000 1.898 406 A HA 0.031 4.351 4.320 0.001 0.000 0.216 406 A C 2.187 179.774 177.584 0.006 0.000 1.181 406 A CA 1.617 53.660 52.037 0.010 0.000 0.620 406 A CB -0.869 18.137 19.000 0.010 0.000 0.819 406 A HN 0.372 nan 8.150 nan 0.000 0.442 407 V N 1.189 121.105 119.914 0.002 0.000 2.490 407 V HA -0.270 3.850 4.120 0.001 0.000 0.250 407 V C 2.505 178.599 176.094 0.001 0.000 1.061 407 V CA 2.344 64.644 62.300 0.000 0.000 1.064 407 V CB -0.810 31.011 31.823 -0.004 0.000 0.670 407 V HN 0.910 nan 8.190 nan 0.000 0.461 408 E N -0.676 119.525 120.200 0.001 0.000 2.276 408 E HA -0.043 4.308 4.350 0.001 0.000 0.193 408 E C 1.496 178.099 176.600 0.005 0.000 0.983 408 E CA 0.714 57.115 56.400 0.002 0.000 0.861 408 E CB 0.027 29.727 29.700 0.000 0.000 0.817 408 E HN 0.631 nan 8.360 nan 0.000 0.485 409 E N 0.420 120.625 120.200 0.007 0.000 2.606 409 E HA 0.222 4.572 4.350 0.001 0.000 0.224 409 E C 0.404 177.010 176.600 0.009 0.000 0.930 409 E CA 0.153 56.559 56.400 0.009 0.000 1.125 409 E CB 1.555 31.262 29.700 0.011 0.000 1.123 409 E HN 0.297 nan 8.360 nan 0.000 0.522 410 G N 1.309 110.114 108.800 0.009 0.000 2.627 410 G HA2 -0.211 3.749 3.960 0.001 0.000 0.214 410 G HA3 -0.211 3.749 3.960 0.001 0.000 0.214 410 G C -0.450 174.456 174.900 0.011 0.000 1.331 410 G CA -0.457 44.648 45.100 0.009 0.000 0.891 410 G HN 0.437 nan 8.290 nan 0.000 0.539 411 V N -2.425 117.495 119.914 0.010 0.000 2.735 411 V HA 0.939 5.060 4.120 0.001 0.000 0.310 411 V C 0.572 176.673 176.094 0.011 0.000 1.061 411 V CA -0.046 62.260 62.300 0.010 0.000 0.913 411 V CB 1.136 32.964 31.823 0.007 0.000 1.005 411 V HN 2.285 nan 8.190 nan 0.000 0.428 412 V N 0.802 120.723 119.914 0.012 0.000 3.046 412 V HA 1.013 5.133 4.120 0.001 0.000 0.316 412 V C 0.638 176.739 176.094 0.010 0.000 1.104 412 V CA -0.626 61.683 62.300 0.014 0.000 1.006 412 V CB 1.343 33.177 31.823 0.017 0.000 1.058 412 V HN 1.839 nan 8.190 nan 0.000 0.440 413 A N 1.260 124.087 122.820 0.012 0.000 2.540 413 A HA 0.613 4.934 4.320 0.001 0.000 0.239 413 A C 0.936 178.520 177.584 0.001 0.000 1.061 413 A CA 0.644 52.683 52.037 0.003 0.000 0.758 413 A CB -0.427 18.579 19.000 0.009 0.000 0.991 413 A HN 1.859 nan 8.150 nan 0.000 0.502 414 G N 0.596 109.388 108.800 -0.012 0.000 2.546 414 G HA2 0.492 4.452 3.960 0.001 0.000 0.239 414 G HA3 0.492 4.452 3.960 0.001 0.000 0.239 414 G C 1.173 176.067 174.900 -0.010 0.000 1.476 414 G CA 0.022 45.115 45.100 -0.011 0.000 1.064 414 G HN 2.240 nan 8.290 nan 0.000 0.561 415 G N -1.616 107.177 108.800 -0.010 0.000 2.337 415 G HA2 0.195 4.155 3.960 0.001 0.000 0.290 415 G HA3 0.195 4.155 3.960 0.001 0.000 0.290 415 G C 1.485 176.397 174.900 0.021 0.000 1.003 415 G CA 1.333 46.434 45.100 0.001 0.000 0.825 415 G HN 2.402 nan 8.290 nan 0.000 0.509 416 G N -2.474 106.337 108.800 0.018 0.000 2.187 416 G HA2 -0.118 3.843 3.960 0.001 0.000 0.261 416 G HA3 -0.118 3.843 3.960 0.001 0.000 0.261 416 G C 1.687 176.604 174.900 0.029 0.000 1.000 416 G CA 1.847 46.962 45.100 0.024 0.000 0.718 416 G HN 2.213 nan 8.290 nan 0.000 0.519 417 V N -2.862 117.069 119.914 0.029 0.000 2.649 417 V HA 0.413 4.533 4.120 0.001 0.000 0.248 417 V C 2.788 178.907 176.094 0.041 0.000 1.054 417 V CA 1.708 64.032 62.300 0.040 0.000 1.073 417 V CB -0.690 31.157 31.823 0.041 0.000 0.699 417 V HN 1.307 nan 8.190 nan 0.000 0.463 418 A N 1.045 123.884 122.820 0.032 0.000 1.892 418 A HA -0.128 4.192 4.320 0.001 0.000 0.218 418 A C 2.256 179.858 177.584 0.030 0.000 1.188 418 A CA 2.430 54.486 52.037 0.031 0.000 0.631 418 A CB -0.787 18.228 19.000 0.024 0.000 0.822 418 A HN 0.597 nan 8.150 nan 0.000 0.447 419 L N -1.113 120.127 121.223 0.028 0.000 2.017 419 L HA -0.165 4.176 4.340 0.001 0.000 0.208 419 L C 2.552 179.438 176.870 0.027 0.000 1.073 419 L CA 1.637 56.492 54.840 0.025 0.000 0.745 419 L CB -0.367 41.706 42.059 0.024 0.000 0.894 419 L HN 0.459 nan 8.230 nan 0.000 0.432 420 I N -0.563 120.026 120.570 0.032 0.000 2.493 420 I HA -0.273 3.898 4.170 0.001 0.000 0.254 420 I C 2.739 178.879 176.117 0.039 0.000 1.160 420 I CA 0.757 62.077 61.300 0.034 0.000 1.445 420 I CB 0.040 38.063 38.000 0.038 0.000 1.086 420 I HN 0.201 nan 8.210 nan 0.000 0.433 421 R N 0.250 120.777 120.500 0.045 0.000 2.057 421 R HA -0.093 4.248 4.340 0.001 0.000 0.229 421 R C 2.042 178.364 176.300 0.036 0.000 1.136 421 R CA 1.869 57.999 56.100 0.049 0.000 0.952 421 R CB -0.940 29.395 30.300 0.059 0.000 0.848 421 R HN 0.164 nan 8.270 nan 0.000 0.430 422 V N 1.204 121.136 119.914 0.030 0.000 2.392 422 V HA -0.229 3.891 4.120 0.001 0.000 0.249 422 V C 2.299 178.404 176.094 0.019 0.000 1.059 422 V CA 1.939 64.253 62.300 0.023 0.000 1.051 422 V CB -0.772 31.063 31.823 0.020 0.000 0.658 422 V HN 0.590 nan 8.190 nan 0.000 0.455 423 A N 0.559 123.391 122.820 0.020 0.000 1.858 423 A HA -0.207 4.113 4.320 0.001 0.000 0.216 423 A C 2.503 180.098 177.584 0.017 0.000 1.190 423 A CA 2.240 54.287 52.037 0.017 0.000 0.617 423 A CB -0.917 18.094 19.000 0.018 0.000 0.827 423 A HN 0.703 nan 8.150 nan 0.000 0.443 424 S N -0.387 115.325 115.700 0.021 0.000 2.469 424 S HA -0.110 4.361 4.470 0.001 0.000 0.238 424 S C 1.598 176.207 174.600 0.015 0.000 0.998 424 S CA 1.257 59.469 58.200 0.019 0.000 0.957 424 S CB -0.234 62.980 63.200 0.024 0.000 0.764 424 S HN 0.477 nan 8.310 nan 0.000 0.514 425 K N 0.979 121.388 120.400 0.016 0.000 2.288 425 K HA 0.207 4.528 4.320 0.001 0.000 0.201 425 K C 1.178 177.783 176.600 0.009 0.000 1.048 425 K CA 0.576 56.870 56.287 0.012 0.000 0.956 425 K CB -0.260 32.248 32.500 0.014 0.000 0.746 425 K HN 0.485 nan 8.250 nan 0.000 0.461 426 L N 0.198 121.427 121.223 0.009 0.000 2.741 426 L HA 0.214 4.555 4.340 0.001 0.000 0.237 426 L C 1.789 178.663 176.870 0.006 0.000 1.178 426 L CA -0.238 54.607 54.840 0.007 0.000 0.973 426 L CB 0.077 42.141 42.059 0.007 0.000 1.255 426 L HN -0.076 nan 8.230 nan 0.000 0.498 427 A N -0.078 122.745 122.820 0.007 0.000 2.032 427 A HA -0.210 4.111 4.320 0.001 0.000 0.221 427 A C 1.568 179.155 177.584 0.004 0.000 1.165 427 A CA 1.803 53.844 52.037 0.006 0.000 0.645 427 A CB -0.229 18.774 19.000 0.005 0.000 0.807 427 A HN 0.335 nan 8.150 nan 0.000 0.453 428 D N -1.330 119.073 120.400 0.004 0.000 2.340 428 D HA 0.204 4.845 4.640 0.001 0.000 0.217 428 D C -0.009 176.292 176.300 0.003 0.000 1.081 428 D CA -0.166 53.836 54.000 0.003 0.000 0.842 428 D CB -0.017 40.784 40.800 0.002 0.000 0.934 428 D HN 0.338 nan 8.370 nan 0.000 0.511 429 L N 1.371 122.596 121.223 0.003 0.000 2.367 429 L HA 0.267 4.607 4.340 0.001 0.000 0.275 429 L C -0.070 176.801 176.870 0.002 0.000 1.129 429 L CA 0.276 55.118 54.840 0.003 0.000 0.839 429 L CB 0.289 42.349 42.059 0.003 0.000 1.133 429 L HN -0.245 nan 8.230 nan 0.000 0.453 430 R N 2.916 123.417 120.500 0.002 0.000 2.867 430 R HA 0.672 5.012 4.340 0.001 0.000 0.268 430 R C -0.076 176.225 176.300 0.002 0.000 1.014 430 R CA -0.299 55.803 56.100 0.002 0.000 0.946 430 R CB 1.410 31.711 30.300 0.002 0.000 1.208 430 R HN 0.816 nan 8.270 nan 0.000 0.477 431 G N -0.099 108.703 108.800 0.002 0.000 2.945 431 G HA2 0.189 4.149 3.960 0.001 0.000 0.156 431 G HA3 0.189 4.149 3.960 0.001 0.000 0.156 431 G C 0.078 174.979 174.900 0.002 0.000 1.375 431 G CA 0.012 45.113 45.100 0.002 0.000 1.039 431 G HN 0.411 nan 8.290 nan 0.000 0.586 432 Q N -0.756 119.045 119.800 0.002 0.000 2.402 432 Q HA 0.197 4.538 4.340 0.001 0.000 0.231 432 Q C 0.145 176.146 176.000 0.002 0.000 0.888 432 Q CA 0.325 56.129 55.803 0.002 0.000 0.938 432 Q CB 0.526 29.264 28.738 0.002 0.000 1.086 432 Q HN 0.641 nan 8.270 nan 0.000 0.543 433 N N -1.633 117.068 118.700 0.002 0.000 3.102 433 N HA 0.096 4.836 4.740 0.001 0.000 0.299 433 N C 0.140 175.651 175.510 0.002 0.000 1.482 433 N CA -0.512 52.539 53.050 0.002 0.000 0.785 433 N CB 0.366 38.854 38.487 0.002 0.000 1.680 433 N HN -0.287 nan 8.380 nan 0.000 0.594 434 E N -0.543 119.658 120.200 0.002 0.000 2.152 434 E HA -0.062 4.289 4.350 0.001 0.000 0.192 434 E C 0.397 176.999 176.600 0.003 0.000 0.983 434 E CA 1.297 57.698 56.400 0.002 0.000 0.818 434 E CB -0.384 29.317 29.700 0.002 0.000 0.758 434 E HN 0.589 nan 8.360 nan 0.000 0.467 435 D N 0.156 120.558 120.400 0.003 0.000 2.178 435 D HA -0.140 4.500 4.640 0.001 0.000 0.201 435 D C 1.760 178.063 176.300 0.004 0.000 0.980 435 D CA 0.843 54.846 54.000 0.004 0.000 0.842 435 D CB -0.089 40.714 40.800 0.004 0.000 0.948 435 D HN 0.361 nan 8.370 nan 0.000 0.472 436 Q N -0.051 119.751 119.800 0.004 0.000 2.172 436 Q HA -0.072 4.269 4.340 0.001 0.000 0.200 436 Q C 1.697 177.699 176.000 0.003 0.000 0.964 436 Q CA 0.616 56.421 55.803 0.004 0.000 0.855 436 Q CB 0.041 28.781 28.738 0.003 0.000 0.918 436 Q HN 0.232 nan 8.270 nan 0.000 0.444 437 N N 0.170 118.872 118.700 0.003 0.000 2.106 437 N HA -0.120 4.620 4.740 0.001 0.000 0.188 437 N C 1.893 177.406 175.510 0.004 0.000 1.029 437 N CA 1.030 54.082 53.050 0.003 0.000 0.848 437 N CB -0.394 38.094 38.487 0.003 0.000 1.007 437 N HN 0.022 nan 8.380 nan 0.000 0.423 438 V N 0.823 120.740 119.914 0.004 0.000 2.332 438 V HA -0.170 3.951 4.120 0.001 0.000 0.248 438 V C 2.434 178.531 176.094 0.005 0.000 1.055 438 V CA 2.014 64.316 62.300 0.004 0.000 1.038 438 V CB -1.372 30.454 31.823 0.004 0.000 0.651 438 V HN 0.353 nan 8.190 nan 0.000 0.450 439 G N -0.072 108.731 108.800 0.005 0.000 2.440 439 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 439 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 439 G C 1.589 176.492 174.900 0.005 0.000 1.154 439 G CA 1.194 46.297 45.100 0.006 0.000 0.767 439 G HN 0.498 nan 8.290 nan 0.000 0.552 440 I N 0.197 120.770 120.570 0.005 0.000 2.179 440 I HA -0.127 4.043 4.170 0.001 0.000 0.242 440 I C 2.741 178.861 176.117 0.005 0.000 1.088 440 I CA 0.995 62.298 61.300 0.004 0.000 1.357 440 I CB -0.070 37.932 38.000 0.004 0.000 1.051 440 I HN -0.021 nan 8.210 nan 0.000 0.409 441 K N 0.515 120.918 120.400 0.005 0.000 2.063 441 K HA -0.115 4.206 4.320 0.001 0.000 0.208 441 K C 2.143 178.747 176.600 0.007 0.000 1.048 441 K CA 1.096 57.387 56.287 0.006 0.000 0.928 441 K CB -0.833 31.670 32.500 0.005 0.000 0.713 441 K HN 0.197 nan 8.250 nan 0.000 0.442 442 V N 1.654 121.572 119.914 0.007 0.000 2.255 442 V HA -0.292 3.829 4.120 0.001 0.000 0.247 442 V C 2.489 178.588 176.094 0.009 0.000 1.051 442 V CA 2.173 64.478 62.300 0.008 0.000 1.018 442 V CB -0.825 31.002 31.823 0.008 0.000 0.641 442 V HN 0.336 nan 8.190 nan 0.000 0.445 443 A N -0.567 122.258 122.820 0.008 0.000 1.902 443 A HA -0.138 4.182 4.320 0.001 0.000 0.217 443 A C 2.193 179.783 177.584 0.010 0.000 1.181 443 A CA 1.757 53.799 52.037 0.009 0.000 0.623 443 A CB -0.510 18.494 19.000 0.007 0.000 0.818 443 A HN 0.513 nan 8.150 nan 0.000 0.443 444 L N -1.290 119.938 121.223 0.009 0.000 2.093 444 L HA -0.161 4.180 4.340 0.001 0.000 0.208 444 L C 2.869 179.745 176.870 0.011 0.000 1.085 444 L CA 1.291 56.137 54.840 0.010 0.000 0.755 444 L CB -0.511 41.553 42.059 0.009 0.000 0.904 444 L HN 0.366 nan 8.230 nan 0.000 0.435 445 R N 0.061 120.566 120.500 0.010 0.000 2.081 445 R HA -0.122 4.219 4.340 0.001 0.000 0.235 445 R C 2.445 178.751 176.300 0.011 0.000 1.131 445 R CA 1.319 57.424 56.100 0.010 0.000 0.960 445 R CB -0.456 29.849 30.300 0.008 0.000 0.856 445 R HN 0.332 nan 8.270 nan 0.000 0.436 446 A N 0.996 123.823 122.820 0.012 0.000 1.978 446 A HA -0.168 4.152 4.320 0.001 0.000 0.220 446 A C 2.055 179.648 177.584 0.015 0.000 1.170 446 A CA 1.377 53.422 52.037 0.013 0.000 0.636 446 A CB -0.447 18.562 19.000 0.014 0.000 0.810 446 A HN 0.234 nan 8.150 nan 0.000 0.448 447 M N -0.559 119.050 119.600 0.015 0.000 2.549 447 M HA -0.102 4.379 4.480 0.001 0.000 0.260 447 M C 1.371 177.682 176.300 0.018 0.000 1.076 447 M CA 0.975 56.285 55.300 0.017 0.000 1.090 447 M CB -0.283 32.327 32.600 0.017 0.000 1.418 447 M HN 0.474 nan 8.290 nan 0.000 0.486 448 E N 0.437 120.646 120.200 0.016 0.000 2.371 448 E HA 0.014 4.365 4.350 0.001 0.000 0.194 448 E C 2.121 178.728 176.600 0.013 0.000 1.012 448 E CA 0.530 56.939 56.400 0.015 0.000 0.860 448 E CB 0.040 29.747 29.700 0.012 0.000 0.811 448 E HN 0.493 nan 8.360 nan 0.000 0.502 449 A N 2.619 125.447 122.820 0.013 0.000 1.873 449 A HA -0.153 4.168 4.320 0.001 0.000 0.218 449 A C -0.246 177.346 177.584 0.013 0.000 1.193 449 A CA 1.398 53.442 52.037 0.012 0.000 0.629 449 A CB -1.507 17.502 19.000 0.014 0.000 0.826 449 A HN 0.131 nan 8.150 nan 0.000 0.447 450 P HA -0.162 nan 4.420 nan 0.000 0.215 450 P C 1.812 179.124 177.300 0.019 0.000 1.157 450 P CA 1.056 64.167 63.100 0.018 0.000 0.868 450 P CB -0.126 31.586 31.700 0.020 0.000 0.788 451 L N -0.741 120.494 121.223 0.020 0.000 2.017 451 L HA -0.184 4.156 4.340 0.001 0.000 0.208 451 L C 2.485 179.361 176.870 0.011 0.000 1.073 451 L CA 1.786 56.640 54.840 0.023 0.000 0.745 451 L CB -0.324 41.749 42.059 0.024 0.000 0.894 451 L HN -0.203 nan 8.230 nan 0.000 0.432 452 R N -0.906 119.596 120.500 0.003 0.000 2.096 452 R HA -0.225 4.115 4.340 0.001 0.000 0.235 452 R C 2.305 178.605 176.300 0.000 0.000 1.127 452 R CA 1.576 57.673 56.100 -0.006 0.000 0.968 452 R CB -0.355 29.942 30.300 -0.004 0.000 0.861 452 R HN 0.383 nan 8.270 nan 0.000 0.440 453 Q N 1.134 120.938 119.800 0.008 0.000 2.079 453 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 453 Q C 1.821 177.830 176.000 0.015 0.000 0.974 453 Q CA 1.554 57.363 55.803 0.010 0.000 0.840 453 Q CB -0.128 28.616 28.738 0.011 0.000 0.898 453 Q HN 0.348 nan 8.270 nan 0.000 0.430 454 I N -0.673 119.911 120.570 0.023 0.000 2.226 454 I HA -0.263 3.907 4.170 0.001 0.000 0.245 454 I C 2.019 178.166 176.117 0.049 0.000 1.100 454 I CA 0.938 62.259 61.300 0.036 0.000 1.374 454 I CB -0.301 37.727 38.000 0.048 0.000 1.057 454 I HN 0.054 nan 8.210 nan 0.000 0.413 455 V N 0.467 120.402 119.914 0.036 0.000 2.358 455 V HA -0.255 3.865 4.120 0.001 0.000 0.246 455 V C 2.374 178.476 176.094 0.014 0.000 1.047 455 V CA 1.451 63.763 62.300 0.019 0.000 1.035 455 V CB -0.507 31.277 31.823 -0.066 0.000 0.658 455 V HN 0.323 nan 8.190 nan 0.000 0.452 456 L N 0.811 122.038 121.223 0.007 0.000 2.017 456 L HA -0.163 4.178 4.340 0.001 0.000 0.208 456 L C 2.292 179.171 176.870 0.014 0.000 1.073 456 L CA 1.968 56.812 54.840 0.007 0.000 0.745 456 L CB -0.869 41.192 42.059 0.004 0.000 0.894 456 L HN 0.320 nan 8.230 nan 0.000 0.432 457 N N -0.897 117.814 118.700 0.018 0.000 2.069 457 N HA -0.209 4.532 4.740 0.001 0.000 0.191 457 N C 1.804 177.329 175.510 0.025 0.000 1.031 457 N CA 1.883 54.944 53.050 0.018 0.000 0.852 457 N CB -1.034 37.463 38.487 0.017 0.000 1.018 457 N HN 0.406 nan 8.380 nan 0.000 0.423 458 C N -0.394 118.931 119.300 0.040 0.000 2.466 458 C HA 0.128 4.589 4.460 0.001 0.000 0.283 458 C C 1.912 176.930 174.990 0.047 0.000 1.472 458 C CA 0.591 59.642 59.018 0.054 0.000 1.765 458 C CB -1.471 26.331 27.740 0.104 0.000 1.724 458 C HN 0.704 nan 8.230 nan 0.000 0.560 459 G N -0.165 108.655 108.800 0.033 0.000 2.253 459 G HA2 -0.194 3.766 3.960 0.001 0.000 0.251 459 G HA3 -0.194 3.766 3.960 0.001 0.000 0.251 459 G C 0.076 174.990 174.900 0.023 0.000 0.998 459 G CA 0.196 45.311 45.100 0.025 0.000 0.621 459 G HN 0.520 nan 8.290 nan 0.000 0.524 460 E N 1.111 121.328 120.200 0.029 0.000 2.392 460 E HA 0.277 4.627 4.350 0.001 0.000 0.256 460 E C 0.295 176.886 176.600 -0.016 0.000 1.145 460 E CA -0.182 56.225 56.400 0.011 0.000 0.929 460 E CB 0.389 30.095 29.700 0.009 0.000 0.998 460 E HN 0.561 nan 8.360 nan 0.000 0.442 461 E N 2.060 122.244 120.200 -0.027 0.000 2.166 461 E HA 0.038 4.389 4.350 0.001 0.000 0.279 461 E C -1.626 174.942 176.600 -0.053 0.000 1.095 461 E CA -1.566 54.816 56.400 -0.030 0.000 0.888 461 E CB 0.760 30.447 29.700 -0.022 0.000 1.041 461 E HN 0.180 nan 8.360 nan 0.000 0.414 462 P HA -0.204 nan 4.420 nan 0.000 0.215 462 P C 1.192 178.463 177.300 -0.049 0.000 1.157 462 P CA 1.132 64.202 63.100 -0.050 0.000 0.874 462 P CB 0.290 31.974 31.700 -0.026 0.000 0.790 463 S N -0.868 114.813 115.700 -0.032 0.000 2.365 463 S HA -0.134 4.336 4.470 0.001 0.000 0.225 463 S C 1.961 176.544 174.600 -0.027 0.000 1.039 463 S CA 1.452 59.638 58.200 -0.023 0.000 1.033 463 S CB -1.174 62.017 63.200 -0.015 0.000 0.887 463 S HN -0.063 nan 8.310 nan 0.000 0.447 464 V N 1.037 120.929 119.914 -0.036 0.000 2.307 464 V HA -0.111 4.009 4.120 0.001 0.000 0.245 464 V C 2.291 178.358 176.094 -0.045 0.000 1.045 464 V CA 1.418 63.697 62.300 -0.034 0.000 1.024 464 V CB -0.719 31.085 31.823 -0.033 0.000 0.651 464 V HN 0.333 nan 8.190 nan 0.000 0.449 465 V N 0.388 120.240 119.914 -0.103 0.000 2.295 465 V HA -0.239 3.882 4.120 0.001 0.000 0.246 465 V C 2.753 178.809 176.094 -0.063 0.000 1.049 465 V CA 1.964 64.164 62.300 -0.168 0.000 1.024 465 V CB -1.183 30.362 31.823 -0.462 0.000 0.648 465 V HN 0.546 nan 8.190 nan 0.000 0.447 466 A N 0.447 123.237 122.820 -0.052 0.000 1.917 466 A HA -0.326 3.994 4.320 0.001 0.000 0.219 466 A C 2.078 179.675 177.584 0.022 0.000 1.182 466 A CA 2.510 54.543 52.037 -0.006 0.000 0.633 466 A CB -0.895 18.099 19.000 -0.009 0.000 0.819 466 A HN 0.599 nan 8.150 nan 0.000 0.448 467 N N -0.510 118.197 118.700 0.011 0.000 2.120 467 N HA -0.116 4.625 4.740 0.001 0.000 0.188 467 N C 1.669 177.202 175.510 0.039 0.000 1.024 467 N CA 2.271 55.331 53.050 0.018 0.000 0.852 467 N CB -0.462 38.027 38.487 0.003 0.000 1.003 467 N HN 0.443 nan 8.380 nan 0.000 0.424 468 T N -0.642 113.946 114.554 0.056 0.000 2.904 468 T HA -0.020 4.330 4.350 0.001 0.000 0.267 468 T C 1.964 176.788 174.700 0.206 0.000 1.059 468 T CA 0.981 63.137 62.100 0.093 0.000 1.137 468 T CB -0.259 68.653 68.868 0.074 0.000 0.879 468 T HN 0.009 nan 8.240 nan 0.000 0.467 469 V N 1.523 121.570 119.914 0.222 0.000 2.453 469 V HA -0.095 4.026 4.120 0.001 0.000 0.247 469 V C 2.500 178.694 176.094 0.167 0.000 1.048 469 V CA 1.275 63.724 62.300 0.248 0.000 1.049 469 V CB -0.445 31.483 31.823 0.175 0.000 0.672 469 V HN 0.422 nan 8.190 nan 0.000 0.457 470 K N 0.537 120.998 120.400 0.102 0.000 2.147 470 K HA -0.097 4.223 4.320 0.001 0.000 0.205 470 K C 1.938 178.570 176.600 0.052 0.000 1.049 470 K CA 1.407 57.734 56.287 0.066 0.000 0.936 470 K CB -0.459 32.065 32.500 0.041 0.000 0.722 470 K HN 0.561 nan 8.250 nan 0.000 0.446 471 G N 0.865 109.695 108.800 0.050 0.000 3.124 471 G HA2 0.063 4.023 3.960 0.001 0.000 0.212 471 G HA3 0.063 4.023 3.960 0.001 0.000 0.212 471 G C 0.440 175.329 174.900 -0.018 0.000 1.181 471 G CA 0.155 45.262 45.100 0.011 0.000 0.803 471 G HN 0.281 nan 8.290 nan 0.000 0.529 472 G N -0.731 108.084 108.800 0.025 0.000 2.820 472 G HA2 0.570 4.530 3.960 0.001 0.000 0.291 472 G HA3 0.570 4.530 3.960 0.001 0.000 0.291 472 G C -1.368 173.536 174.900 0.006 0.000 1.323 472 G CA -0.627 44.452 45.100 -0.035 0.000 1.055 472 G HN 0.085 nan 8.290 nan 0.000 0.520 473 D N -1.388 119.012 120.400 0.001 0.000 2.490 473 D HA 0.543 5.183 4.640 0.001 0.000 0.232 473 D C 0.986 177.339 176.300 0.088 0.000 1.053 473 D CA 0.554 54.572 54.000 0.031 0.000 0.914 473 D CB 1.656 42.452 40.800 -0.008 0.000 1.431 473 D HN 0.894 nan 8.370 nan 0.000 0.483 474 G N 1.769 110.610 108.800 0.068 0.000 2.660 474 G HA2 -0.371 3.590 3.960 0.001 0.000 0.321 474 G HA3 -0.371 3.590 3.960 0.001 0.000 0.321 474 G C 0.307 175.262 174.900 0.092 0.000 1.246 474 G CA 0.629 45.773 45.100 0.072 0.000 1.000 474 G HN 0.589 nan 8.290 nan 0.000 0.550 475 N N -0.169 118.591 118.700 0.100 0.000 2.321 475 N HA 0.376 5.116 4.740 0.001 0.000 0.242 475 N C -0.211 175.370 175.510 0.118 0.000 1.141 475 N CA -0.098 53.004 53.050 0.087 0.000 0.864 475 N CB 0.436 38.954 38.487 0.051 0.000 1.100 475 N HN 0.539 nan 8.380 nan 0.000 0.510 476 Y N 0.687 121.014 120.300 0.045 0.000 2.335 476 Y HA 0.567 5.117 4.550 0.000 0.000 0.331 476 Y C 0.753 176.705 175.900 0.087 0.000 1.094 476 Y CA 0.049 58.190 58.100 0.069 0.000 1.253 476 Y CB 0.404 38.914 38.460 0.084 0.000 1.203 476 Y HN 0.077 nan 8.280 nan 0.000 0.508 477 G N 3.676 112.254 108.800 -0.370 0.000 2.494 477 G HA2 0.121 4.082 3.960 0.001 0.000 0.308 477 G HA3 0.121 4.082 3.960 0.001 0.000 0.308 477 G C -2.466 172.146 174.900 -0.480 0.000 1.263 477 G CA -0.982 43.996 45.100 -0.204 0.000 0.840 477 G HN 0.567 nan 8.290 nan 0.000 0.479 478 Y N 2.130 122.114 120.300 -0.525 0.000 2.385 478 Y HA 0.483 5.033 4.550 0.001 0.000 0.341 478 Y C 0.542 176.185 175.900 -0.428 0.000 0.965 478 Y CA -1.019 56.623 58.100 -0.765 0.000 1.180 478 Y CB 0.792 38.939 38.460 -0.522 0.000 1.139 478 Y HN 0.496 nan 8.280 nan 0.000 0.502 479 N N 5.027 123.238 118.700 -0.814 0.000 2.400 479 N HA 0.074 4.814 4.740 0.001 0.000 0.267 479 N C 0.472 175.480 175.510 -0.836 0.000 1.208 479 N CA 0.496 53.175 53.050 -0.618 0.000 0.951 479 N CB 1.026 39.254 38.487 -0.432 0.000 1.227 479 N HN 0.904 nan 8.380 nan 0.000 0.488 480 A N 3.481 125.974 122.820 -0.544 0.000 2.206 480 A HA 0.073 4.394 4.320 0.001 0.000 0.211 480 A C 1.939 179.396 177.584 -0.212 0.000 1.158 480 A CA 0.970 52.796 52.037 -0.353 0.000 0.761 480 A CB -0.116 18.860 19.000 -0.040 0.000 0.801 480 A HN 0.787 nan 8.150 nan 0.000 0.473 481 A N -0.586 122.108 122.820 -0.211 0.000 1.975 481 A HA 0.147 4.467 4.320 0.001 0.000 0.215 481 A C 1.672 179.178 177.584 -0.130 0.000 1.170 481 A CA 1.821 53.778 52.037 -0.134 0.000 0.656 481 A CB -0.186 18.748 19.000 -0.111 0.000 0.821 481 A HN 0.705 nan 8.150 nan 0.000 0.449 482 T N -3.608 110.835 114.554 -0.184 0.000 3.403 482 T HA 0.378 4.728 4.350 0.001 0.000 0.308 482 T C -0.240 174.360 174.700 -0.168 0.000 0.952 482 T CA 0.304 62.321 62.100 -0.139 0.000 0.970 482 T CB -0.283 68.525 68.868 -0.100 0.000 1.189 482 T HN 0.427 nan 8.240 nan 0.000 0.528 483 E N 0.974 120.986 120.200 -0.313 0.000 2.340 483 E HA -0.163 4.187 4.350 0.001 0.000 0.240 483 E C -0.438 176.037 176.600 -0.209 0.000 1.154 483 E CA 0.608 56.820 56.400 -0.313 0.000 0.717 483 E CB -1.335 28.368 29.700 0.004 0.000 1.250 483 E HN 0.746 nan 8.360 nan 0.000 0.386 484 E N -0.392 119.576 120.200 -0.387 0.000 2.299 484 E HA 0.552 4.903 4.350 0.001 0.000 0.265 484 E C -0.893 175.489 176.600 -0.363 0.000 0.911 484 E CA -0.879 55.404 56.400 -0.195 0.000 0.789 484 E CB 1.333 30.945 29.700 -0.146 0.000 1.246 484 E HN 0.059 nan 8.360 nan 0.000 0.427 485 Y N -0.209 120.005 120.300 -0.142 0.000 2.376 485 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 485 Y C 0.582 176.302 175.900 -0.300 0.000 0.965 485 Y CA -0.174 57.757 58.100 -0.282 0.000 1.078 485 Y CB 2.410 40.785 38.460 -0.140 0.000 1.193 485 Y HN 0.715 nan 8.280 nan 0.000 0.452 486 G N 1.605 110.150 108.800 -0.424 0.000 2.336 486 G HA2 -0.011 3.950 3.960 0.001 0.000 0.286 486 G HA3 -0.011 3.950 3.960 0.001 0.000 0.286 486 G C -1.729 173.073 174.900 -0.164 0.000 1.269 486 G CA -1.217 43.786 45.100 -0.162 0.000 0.873 486 G HN 0.410 nan 8.290 nan 0.000 0.494 487 N N 1.245 119.945 118.700 -0.000 0.000 2.416 487 N HA 0.116 4.856 4.740 0.001 0.000 0.265 487 N C 1.753 177.239 175.510 -0.041 0.000 1.195 487 N CA -0.277 52.782 53.050 0.015 0.000 0.943 487 N CB 0.720 39.234 38.487 0.045 0.000 1.115 487 N HN 0.390 nan 8.380 nan 0.000 0.481 488 M N 3.595 123.164 119.600 -0.053 0.000 2.229 488 M HA -0.118 4.363 4.480 0.001 0.000 0.264 488 M C 1.572 177.845 176.300 -0.046 0.000 1.063 488 M CA 1.113 56.369 55.300 -0.073 0.000 1.114 488 M CB -0.295 32.266 32.600 -0.064 0.000 1.387 488 M HN 0.584 nan 8.290 nan 0.000 0.420 489 I N -0.120 120.438 120.570 -0.020 0.000 2.277 489 I HA -0.245 3.925 4.170 0.001 0.000 0.243 489 I C 1.821 177.929 176.117 -0.015 0.000 1.094 489 I CA 0.964 62.256 61.300 -0.013 0.000 1.393 489 I CB -0.489 37.511 38.000 0.000 0.000 1.078 489 I HN 0.164 nan 8.210 nan 0.000 0.417 490 D N 1.141 121.535 120.400 -0.010 0.000 2.218 490 D HA -0.143 4.497 4.640 0.001 0.000 0.204 490 D C 1.826 178.115 176.300 -0.020 0.000 0.976 490 D CA 1.229 55.224 54.000 -0.009 0.000 0.853 490 D CB -0.073 40.726 40.800 -0.000 0.000 0.939 490 D HN 0.444 nan 8.370 nan 0.000 0.481 491 M N -2.979 116.601 119.600 -0.033 0.000 2.549 491 M HA 0.417 4.897 4.480 0.001 0.000 0.273 491 M C 0.944 177.214 176.300 -0.051 0.000 1.213 491 M CA 0.191 55.464 55.300 -0.045 0.000 0.976 491 M CB 0.663 33.226 32.600 -0.063 0.000 1.457 491 M HN -0.079 nan 8.290 nan 0.000 0.485 492 G N 2.229 111.005 108.800 -0.040 0.000 2.143 492 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 492 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 492 G C -0.198 174.677 174.900 -0.043 0.000 0.991 492 G CA 0.101 45.180 45.100 -0.036 0.000 0.689 492 G HN 0.629 nan 8.290 nan 0.000 0.522 493 I N 1.009 121.548 120.570 -0.052 0.000 2.388 493 I HA 0.578 4.749 4.170 0.001 0.000 0.281 493 I C 0.094 176.188 176.117 -0.038 0.000 1.046 493 I CA -0.934 60.333 61.300 -0.055 0.000 1.187 493 I CB 0.703 38.653 38.000 -0.084 0.000 1.351 493 I HN 0.229 nan 8.210 nan 0.000 0.472 494 L N 2.865 124.074 121.223 -0.024 0.000 2.469 494 L HA 0.782 5.122 4.340 0.001 0.000 0.256 494 L C -1.355 175.512 176.870 -0.005 0.000 1.006 494 L CA -0.714 54.118 54.840 -0.012 0.000 0.832 494 L CB 1.636 43.691 42.059 -0.008 0.000 1.421 494 L HN 0.049 nan 8.230 nan 0.000 0.410 495 D N 0.282 120.683 120.400 0.002 0.000 2.457 495 D HA 0.509 5.149 4.640 0.001 0.000 0.240 495 D C -2.739 173.569 176.300 0.013 0.000 1.041 495 D CA -1.270 52.736 54.000 0.009 0.000 0.861 495 D CB 2.374 43.182 40.800 0.013 0.000 1.394 495 D HN 0.384 nan 8.370 nan 0.000 0.473 496 P HA 0.043 nan 4.420 nan 0.000 0.265 496 P C 0.849 178.161 177.300 0.021 0.000 1.193 496 P CA 0.083 63.194 63.100 0.019 0.000 0.765 496 P CB 0.552 32.267 31.700 0.024 0.000 0.823 497 T N 2.262 116.826 114.554 0.018 0.000 2.737 497 T HA -0.217 4.133 4.350 0.001 0.000 0.269 497 T C 1.616 176.329 174.700 0.022 0.000 1.040 497 T CA 1.365 63.476 62.100 0.018 0.000 1.142 497 T CB -0.316 68.560 68.868 0.015 0.000 0.861 497 T HN 0.495 nan 8.240 nan 0.000 0.456 498 K N 0.917 121.331 120.400 0.024 0.000 2.063 498 K HA -0.131 4.190 4.320 0.001 0.000 0.208 498 K C 2.434 179.061 176.600 0.045 0.000 1.048 498 K CA 1.597 57.904 56.287 0.032 0.000 0.928 498 K CB -0.339 32.181 32.500 0.033 0.000 0.713 498 K HN 0.375 nan 8.250 nan 0.000 0.442 499 V N -0.996 118.945 119.914 0.045 0.000 2.453 499 V HA -0.147 3.973 4.120 0.001 0.000 0.247 499 V C 1.737 177.862 176.094 0.051 0.000 1.048 499 V CA 2.213 64.544 62.300 0.053 0.000 1.049 499 V CB -0.733 31.116 31.823 0.044 0.000 0.672 499 V HN 0.270 nan 8.190 nan 0.000 0.457 500 T N 0.385 114.962 114.554 0.038 0.000 2.777 500 T HA -0.105 4.245 4.350 0.001 0.000 0.266 500 T C 1.983 176.703 174.700 0.033 0.000 1.040 500 T CA 1.902 64.022 62.100 0.034 0.000 1.141 500 T CB -0.364 68.519 68.868 0.025 0.000 0.868 500 T HN 0.592 nan 8.240 nan 0.000 0.444 501 R N 1.057 121.574 120.500 0.027 0.000 2.073 501 R HA -0.088 4.252 4.340 0.001 0.000 0.234 501 R C 2.544 178.852 176.300 0.013 0.000 1.134 501 R CA 1.763 57.870 56.100 0.013 0.000 0.952 501 R CB -0.377 29.926 30.300 0.005 0.000 0.850 501 R HN 0.244 nan 8.270 nan 0.000 0.433 502 S N 0.619 116.349 115.700 0.051 0.000 2.368 502 S HA -0.128 4.343 4.470 0.001 0.000 0.225 502 S C 2.036 176.753 174.600 0.195 0.000 1.030 502 S CA 1.148 59.419 58.200 0.119 0.000 0.999 502 S CB -0.287 63.043 63.200 0.217 0.000 0.844 502 S HN 0.574 nan 8.310 nan 0.000 0.459 503 A N 1.454 124.359 122.820 0.141 0.000 1.883 503 A HA -0.109 4.212 4.320 0.001 0.000 0.217 503 A C 2.152 179.796 177.584 0.099 0.000 1.186 503 A CA 1.623 53.735 52.037 0.125 0.000 0.624 503 A CB -0.774 18.271 19.000 0.075 0.000 0.822 503 A HN 0.418 nan 8.150 nan 0.000 0.444 504 L N -0.410 120.845 121.223 0.055 0.000 2.027 504 L HA -0.157 4.183 4.340 0.001 0.000 0.206 504 L C 2.480 179.354 176.870 0.007 0.000 1.074 504 L CA 2.321 57.178 54.840 0.029 0.000 0.745 504 L CB -0.783 41.283 42.059 0.013 0.000 0.898 504 L HN 0.508 nan 8.230 nan 0.000 0.433 505 Q N -1.787 117.989 119.800 -0.041 0.000 2.050 505 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 505 Q C 2.168 178.084 176.000 -0.141 0.000 0.980 505 Q CA 2.128 57.851 55.803 -0.134 0.000 0.840 505 Q CB -0.305 28.282 28.738 -0.252 0.000 0.898 505 Q HN 0.523 nan 8.270 nan 0.000 0.424 506 Y N 0.016 120.322 120.300 0.009 0.000 2.200 506 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 506 Y C 2.335 178.241 175.900 0.009 0.000 1.137 506 Y CA 0.989 59.095 58.100 0.009 0.000 1.163 506 Y CB -0.626 37.839 38.460 0.009 0.000 0.988 506 Y HN 0.143 nan 8.280 nan 0.000 0.518 507 A N 0.102 123.013 122.820 0.153 0.000 1.883 507 A HA -0.168 4.152 4.320 0.001 0.000 0.217 507 A C 2.471 180.090 177.584 0.059 0.000 1.186 507 A CA 2.049 54.139 52.037 0.090 0.000 0.624 507 A CB -1.296 17.744 19.000 0.066 0.000 0.822 507 A HN 0.395 nan 8.150 nan 0.000 0.444 508 A N -0.853 121.989 122.820 0.038 0.000 1.933 508 A HA -0.090 4.230 4.320 0.001 0.000 0.218 508 A C 2.460 180.056 177.584 0.021 0.000 1.175 508 A CA 2.168 54.217 52.037 0.019 0.000 0.628 508 A CB -0.962 18.039 19.000 0.000 0.000 0.814 508 A HN 0.604 nan 8.150 nan 0.000 0.444 509 S N -0.852 114.862 115.700 0.025 0.000 2.351 509 S HA -0.158 4.312 4.470 0.001 0.000 0.220 509 S C 1.974 176.603 174.600 0.049 0.000 1.035 509 S CA 1.920 60.139 58.200 0.032 0.000 1.031 509 S CB -0.589 62.641 63.200 0.050 0.000 0.928 509 S HN 0.508 nan 8.310 nan 0.000 0.433 510 V N 1.560 121.514 119.914 0.068 0.000 2.453 510 V HA 0.077 4.198 4.120 0.001 0.000 0.247 510 V C 2.632 178.750 176.094 0.041 0.000 1.048 510 V CA 1.839 64.173 62.300 0.057 0.000 1.049 510 V CB -0.977 30.883 31.823 0.062 0.000 0.672 510 V HN 0.600 nan 8.190 nan 0.000 0.457 511 A N 0.071 122.913 122.820 0.038 0.000 1.902 511 A HA -0.058 4.263 4.320 0.001 0.000 0.217 511 A C 2.344 179.943 177.584 0.025 0.000 1.181 511 A CA 1.912 53.967 52.037 0.029 0.000 0.623 511 A CB -1.362 17.654 19.000 0.027 0.000 0.818 511 A HN 0.631 nan 8.150 nan 0.000 0.443 512 G N -0.148 108.666 108.800 0.023 0.000 2.418 512 G HA2 -0.169 3.791 3.960 0.001 0.000 0.217 512 G HA3 -0.169 3.791 3.960 0.001 0.000 0.217 512 G C 1.545 176.458 174.900 0.021 0.000 1.158 512 G CA 1.048 46.160 45.100 0.019 0.000 0.771 512 G HN 0.440 nan 8.290 nan 0.000 0.545 513 L N -0.369 120.869 121.223 0.025 0.000 2.083 513 L HA -0.003 4.337 4.340 0.001 0.000 0.209 513 L C 3.067 179.952 176.870 0.026 0.000 1.083 513 L CA 0.895 55.750 54.840 0.025 0.000 0.752 513 L CB -0.288 41.789 42.059 0.029 0.000 0.899 513 L HN 0.229 nan 8.230 nan 0.000 0.433 514 M N -0.718 118.898 119.600 0.026 0.000 2.156 514 M HA -0.161 4.320 4.480 0.001 0.000 0.264 514 M C 2.279 178.593 176.300 0.024 0.000 1.067 514 M CA 1.691 57.007 55.300 0.026 0.000 1.131 514 M CB -0.168 32.448 32.600 0.027 0.000 1.368 514 M HN 0.172 nan 8.290 nan 0.000 0.416 515 I N -0.009 120.574 120.570 0.022 0.000 2.454 515 I HA -0.226 3.944 4.170 0.001 0.000 0.254 515 I C 1.803 177.932 176.117 0.020 0.000 1.156 515 I CA 1.402 62.714 61.300 0.019 0.000 1.433 515 I CB -0.284 37.726 38.000 0.017 0.000 1.082 515 I HN 0.374 nan 8.210 nan 0.000 0.432 516 T N -3.311 111.256 114.554 0.021 0.000 3.223 516 T HA 0.160 4.511 4.350 0.001 0.000 0.259 516 T C 0.499 175.214 174.700 0.026 0.000 1.015 516 T CA -0.307 61.806 62.100 0.023 0.000 0.908 516 T CB -0.468 68.412 68.868 0.020 0.000 1.054 516 T HN -0.061 nan 8.240 nan 0.000 0.567 517 T N 2.302 116.873 114.554 0.027 0.000 2.767 517 T HA 0.318 4.668 4.350 0.001 0.000 0.288 517 T C 0.591 175.312 174.700 0.035 0.000 0.963 517 T CA -0.548 61.570 62.100 0.030 0.000 1.019 517 T CB 1.588 70.472 68.868 0.028 0.000 0.923 517 T HN 0.115 nan 8.240 nan 0.000 0.468 518 E N 0.633 120.860 120.200 0.046 0.000 2.447 518 E HA 0.171 4.521 4.350 0.001 0.000 0.204 518 E C 0.125 176.773 176.600 0.079 0.000 0.977 518 E CA 0.119 56.563 56.400 0.073 0.000 0.950 518 E CB 0.719 30.475 29.700 0.093 0.000 0.975 518 E HN 0.560 nan 8.360 nan 0.000 0.496 519 C N 0.446 119.757 119.300 0.018 0.000 2.985 519 C HA 0.670 5.130 4.460 0.001 0.000 0.314 519 C C -1.414 173.527 174.990 -0.081 0.000 1.215 519 C CA -0.582 58.376 59.018 -0.100 0.000 1.414 519 C CB 0.640 28.329 27.740 -0.085 0.000 1.842 519 C HN 0.125 nan 8.230 nan 0.000 0.477 520 M N 5.006 124.537 119.600 -0.115 0.000 2.267 520 M HA 0.526 5.007 4.480 0.001 0.000 0.289 520 M C -1.179 175.170 176.300 0.082 0.000 1.043 520 M CA -0.493 54.836 55.300 0.049 0.000 0.928 520 M CB 2.075 34.816 32.600 0.234 0.000 1.613 520 M HN 0.368 nan 8.290 nan 0.000 0.450 521 V N 1.539 121.462 119.914 0.015 0.000 2.448 521 V HA 0.768 4.889 4.120 0.001 0.000 0.295 521 V C -0.197 175.834 176.094 -0.104 0.000 1.025 521 V CA -0.381 61.906 62.300 -0.021 0.000 0.859 521 V CB 1.812 33.615 31.823 -0.033 0.000 0.988 521 V HN 0.946 nan 8.190 nan 0.000 0.431 522 T N 2.062 116.504 114.554 -0.186 0.000 2.812 522 T HA 0.350 4.701 4.350 0.001 0.000 0.294 522 T C -1.151 173.435 174.700 -0.190 0.000 1.159 522 T CA -0.602 61.333 62.100 -0.275 0.000 1.008 522 T CB 1.952 70.481 68.868 -0.564 0.000 1.289 522 T HN 0.678 nan 8.240 nan 0.000 0.514 523 D N 1.219 121.520 120.400 -0.165 0.000 2.360 523 D HA 0.249 4.889 4.640 0.001 0.000 0.242 523 D C -0.215 176.029 176.300 -0.094 0.000 1.184 523 D CA -0.255 53.684 54.000 -0.101 0.000 0.930 523 D CB 0.793 41.545 40.800 -0.079 0.000 1.161 523 D HN 0.193 nan 8.370 nan 0.000 0.447 524 L N 2.682 123.877 121.223 -0.046 0.000 2.380 524 L HA 0.214 4.554 4.340 0.001 0.000 0.273 524 L C -1.399 175.458 176.870 -0.022 0.000 1.138 524 L CA -1.083 53.746 54.840 -0.019 0.000 0.832 524 L CB -0.101 41.958 42.059 0.001 0.000 1.124 524 L HN 0.279 nan 8.230 nan 0.000 0.454 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 525 P CB 0.000 31.708 31.700 0.014 0.000 0.726