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 1j4z_1_I DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEAALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 A N 1.305 124.124 122.820 -0.001 0.000 2.547 3 A HA 0.387 4.707 4.320 0.000 0.000 0.269 3 A C 0.453 178.035 177.584 -0.004 0.000 1.041 3 A CA 0.672 52.708 52.037 -0.002 0.000 0.855 3 A CB -0.742 18.255 19.000 -0.006 0.000 0.934 3 A HN 0.547 nan 8.150 nan 0.000 0.521 4 K N 1.822 122.225 120.400 0.005 0.000 2.098 4 K HA 0.390 4.710 4.320 0.000 0.000 0.244 4 K C -0.519 176.084 176.600 0.006 0.000 1.014 4 K CA -0.601 55.692 56.287 0.010 0.000 0.917 4 K CB 0.820 33.336 32.500 0.027 0.000 1.072 4 K HN 0.727 nan 8.250 nan 0.000 0.477 5 D N 0.240 120.651 120.400 0.017 0.000 2.362 5 D HA 0.419 5.059 4.640 0.000 0.000 0.247 5 D C -1.489 174.872 176.300 0.102 0.000 1.050 5 D CA -0.689 53.327 54.000 0.026 0.000 0.839 5 D CB 1.469 42.247 40.800 -0.036 0.000 1.283 5 D HN 0.049 nan 8.370 nan 0.000 0.477 6 V N 3.769 123.694 119.914 0.018 0.000 2.686 6 V HA 0.461 4.581 4.120 0.000 0.000 0.306 6 V C -0.260 175.595 176.094 -0.398 0.000 1.065 6 V CA -0.755 61.463 62.300 -0.137 0.000 0.894 6 V CB 2.084 33.788 31.823 -0.199 0.000 1.004 6 V HN 0.459 nan 8.190 nan 0.000 0.424 7 K N 3.310 123.394 120.400 -0.526 0.000 2.385 7 K HA 0.822 5.142 4.320 0.000 0.000 0.248 7 K C -1.753 174.461 176.600 -0.643 0.000 0.955 7 K CA -0.508 55.420 56.287 -0.597 0.000 0.816 7 K CB 2.392 34.675 32.500 -0.363 0.000 1.250 7 K HN 0.447 nan 8.250 nan 0.000 0.434 8 F N -0.254 119.648 119.950 -0.080 0.000 2.620 8 F HA 0.592 5.119 4.527 0.000 0.000 0.320 8 F C 0.865 176.628 175.800 -0.060 0.000 1.069 8 F CA -0.437 57.519 58.000 -0.072 0.000 0.953 8 F CB 1.272 40.247 39.000 -0.041 0.000 1.322 8 F HN 0.767 nan 8.300 nan 0.000 0.479 9 G N 1.340 110.240 108.800 0.168 0.000 2.601 9 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 9 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 9 G C 0.795 175.712 174.900 0.029 0.000 1.289 9 G CA 0.385 45.530 45.100 0.075 0.000 0.920 9 G HN 0.834 nan 8.290 nan 0.000 0.571 10 N N 0.263 118.976 118.700 0.021 0.000 2.100 10 N HA -0.282 4.458 4.740 0.000 0.000 0.199 10 N C 1.734 177.241 175.510 -0.005 0.000 1.017 10 N CA 2.311 55.366 53.050 0.008 0.000 0.890 10 N CB -0.401 38.094 38.487 0.012 0.000 1.080 10 N HN 0.702 nan 8.380 nan 0.000 0.525 11 D N 0.715 121.114 120.400 -0.002 0.000 2.355 11 D HA -0.273 4.367 4.640 0.000 0.000 0.192 11 D C 1.821 178.077 176.300 -0.073 0.000 1.014 11 D CA 1.932 55.921 54.000 -0.017 0.000 0.862 11 D CB -0.800 39.992 40.800 -0.015 0.000 0.986 11 D HN 0.446 nan 8.370 nan 0.000 0.456 12 A N -0.038 122.706 122.820 -0.127 0.000 2.042 12 A HA -0.267 4.053 4.320 0.000 0.000 0.222 12 A C 2.120 179.608 177.584 -0.160 0.000 1.167 12 A CA 1.990 53.885 52.037 -0.238 0.000 0.649 12 A CB -0.384 18.512 19.000 -0.172 0.000 0.809 12 A HN 0.194 nan 8.150 nan 0.000 0.457 13 R N -1.101 119.354 120.500 -0.075 0.000 2.062 13 R HA 0.016 4.356 4.340 0.000 0.000 0.218 13 R C 2.233 178.520 176.300 -0.023 0.000 1.161 13 R CA 1.103 57.178 56.100 -0.043 0.000 0.994 13 R CB -0.778 29.509 30.300 -0.022 0.000 0.888 13 R HN 0.504 nan 8.270 nan 0.000 0.442 14 V N 0.932 120.839 119.914 -0.011 0.000 2.428 14 V HA -0.300 3.820 4.120 0.000 0.000 0.255 14 V C 1.867 177.969 176.094 0.014 0.000 1.080 14 V CA 1.714 64.016 62.300 0.004 0.000 1.083 14 V CB -0.541 31.288 31.823 0.010 0.000 0.665 14 V HN 0.153 nan 8.190 nan 0.000 0.461 15 K N -0.103 120.306 120.400 0.016 0.000 2.026 15 K HA -0.016 4.304 4.320 0.000 0.000 0.208 15 K C 2.266 178.891 176.600 0.042 0.000 1.048 15 K CA 2.118 58.439 56.287 0.057 0.000 0.929 15 K CB -0.559 32.009 32.500 0.113 0.000 0.713 15 K HN 0.550 nan 8.250 nan 0.000 0.439 16 M N 0.471 120.075 119.600 0.007 0.000 2.080 16 M HA -0.211 4.269 4.480 0.000 0.000 0.260 16 M C 2.228 178.535 176.300 0.012 0.000 1.068 16 M CA 1.255 56.559 55.300 0.007 0.000 1.109 16 M CB -0.436 32.154 32.600 -0.016 0.000 1.342 16 M HN 0.069 nan 8.290 nan 0.000 0.405 17 L N 0.764 121.991 121.223 0.007 0.000 1.943 17 L HA -0.220 4.120 4.340 0.000 0.000 0.215 17 L C 2.437 179.314 176.870 0.012 0.000 1.074 17 L CA 2.100 56.945 54.840 0.008 0.000 0.759 17 L CB -1.020 41.042 42.059 0.005 0.000 0.888 17 L HN 0.158 nan 8.230 nan 0.000 0.433 18 R N 0.331 120.840 120.500 0.015 0.000 2.174 18 R HA -0.143 4.197 4.340 0.000 0.000 0.253 18 R C 2.093 178.405 176.300 0.019 0.000 1.165 18 R CA 1.843 57.953 56.100 0.017 0.000 0.984 18 R CB -1.556 28.757 30.300 0.021 0.000 0.873 18 R HN 0.629 nan 8.270 nan 0.000 0.456 19 G N -0.641 108.175 108.800 0.025 0.000 2.408 19 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 19 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 19 G C 1.411 176.321 174.900 0.017 0.000 1.150 19 G CA 0.970 46.086 45.100 0.027 0.000 0.776 19 G HN 0.371 nan 8.290 nan 0.000 0.542 20 V N -1.171 118.751 119.914 0.014 0.000 2.649 20 V HA 0.012 4.132 4.120 0.000 0.000 0.248 20 V C 2.183 178.281 176.094 0.006 0.000 1.054 20 V CA 1.575 63.880 62.300 0.009 0.000 1.073 20 V CB -0.617 31.211 31.823 0.008 0.000 0.699 20 V HN 0.125 nan 8.190 nan 0.000 0.463 21 N N 1.072 119.776 118.700 0.007 0.000 2.247 21 N HA -0.135 4.605 4.740 0.000 0.000 0.189 21 N C 1.626 177.137 175.510 0.003 0.000 1.009 21 N CA 1.692 54.745 53.050 0.005 0.000 0.872 21 N CB -0.449 38.041 38.487 0.005 0.000 0.980 21 N HN 0.527 nan 8.380 nan 0.000 0.436 22 V N 0.740 120.656 119.914 0.004 0.000 2.249 22 V HA -0.139 3.981 4.120 0.000 0.000 0.239 22 V C 2.328 178.422 176.094 0.000 0.000 1.038 22 V CA 0.882 63.183 62.300 0.002 0.000 1.005 22 V CB -0.689 31.135 31.823 0.002 0.000 0.646 22 V HN 0.176 nan 8.190 nan 0.000 0.455 23 L N 0.733 121.956 121.223 0.000 0.000 2.103 23 L HA -0.240 4.100 4.340 0.000 0.000 0.215 23 L C 2.200 179.069 176.870 -0.002 0.000 1.080 23 L CA 2.571 57.410 54.840 -0.001 0.000 0.764 23 L CB -0.979 41.079 42.059 -0.001 0.000 0.890 23 L HN 0.299 nan 8.230 nan 0.000 0.435 24 A N -0.913 121.907 122.820 -0.000 0.000 1.824 24 A HA -0.159 4.161 4.320 0.000 0.000 0.215 24 A C 1.953 179.536 177.584 -0.002 0.000 1.244 24 A CA 1.333 53.369 52.037 -0.001 0.000 0.604 24 A CB -1.120 17.881 19.000 0.001 0.000 0.900 24 A HN 0.480 nan 8.150 nan 0.000 0.455 25 D N 0.303 120.702 120.400 -0.002 0.000 2.276 25 D HA -0.158 4.482 4.640 0.000 0.000 0.200 25 D C 1.559 177.857 176.300 -0.004 0.000 1.004 25 D CA 1.583 55.581 54.000 -0.003 0.000 0.898 25 D CB -0.272 40.527 40.800 -0.002 0.000 0.906 25 D HN 0.433 nan 8.370 nan 0.000 0.457 26 A N -0.393 122.425 122.820 -0.004 0.000 2.370 26 A HA 0.287 4.607 4.320 0.000 0.000 0.238 26 A C 1.607 179.188 177.584 -0.005 0.000 1.289 26 A CA -0.046 51.989 52.037 -0.005 0.000 0.885 26 A CB 0.530 19.527 19.000 -0.005 0.000 0.961 26 A HN 0.126 nan 8.150 nan 0.000 0.499 27 V N -0.898 119.013 119.914 -0.005 0.000 3.180 27 V HA -0.028 4.092 4.120 0.000 0.000 0.246 27 V C 1.613 177.704 176.094 -0.005 0.000 1.545 27 V CA 0.848 63.145 62.300 -0.005 0.000 1.138 27 V CB 0.046 31.866 31.823 -0.005 0.000 0.978 27 V HN 0.668 nan 8.190 nan 0.000 0.437 28 K N 2.251 122.649 120.400 -0.005 0.000 2.665 28 K HA 0.012 4.332 4.320 0.000 0.000 0.196 28 K C 1.206 177.802 176.600 -0.007 0.000 1.021 28 K CA 1.418 57.702 56.287 -0.005 0.000 1.066 28 K CB -0.121 32.375 32.500 -0.006 0.000 0.849 28 K HN 0.520 nan 8.250 nan 0.000 0.500 29 V N -2.737 117.174 119.914 -0.006 0.000 2.908 29 V HA -0.042 4.078 4.120 0.000 0.000 0.240 29 V C 2.144 178.235 176.094 -0.006 0.000 1.117 29 V CA 0.791 63.087 62.300 -0.006 0.000 1.133 29 V CB -0.339 31.480 31.823 -0.006 0.000 0.857 29 V HN 0.432 nan 8.190 nan 0.000 0.478 30 T N -0.530 114.021 114.554 -0.005 0.000 3.320 30 T HA 0.095 4.445 4.350 0.000 0.000 0.258 30 T C 0.457 175.154 174.700 -0.004 0.000 1.176 30 T CA 0.180 62.278 62.100 -0.004 0.000 1.037 30 T CB -1.006 67.859 68.868 -0.005 0.000 0.958 30 T HN 0.283 nan 8.240 nan 0.000 0.545 31 L N 2.201 123.421 121.223 -0.004 0.000 2.361 31 L HA 0.579 4.919 4.340 0.000 0.000 0.278 31 L C 0.977 177.846 176.870 -0.003 0.000 1.113 31 L CA 1.492 56.330 54.840 -0.004 0.000 0.849 31 L CB -0.326 41.729 42.059 -0.006 0.000 1.155 31 L HN 0.646 nan 8.230 nan 0.000 0.452 32 G N 4.992 113.792 108.800 -0.000 0.000 2.527 32 G HA2 -0.211 3.749 3.960 0.000 0.000 0.227 32 G HA3 -0.211 3.749 3.960 0.000 0.000 0.227 32 G C -2.025 172.877 174.900 0.003 0.000 1.291 32 G CA -0.083 45.019 45.100 0.003 0.000 0.904 32 G HN 0.586 nan 8.290 nan 0.000 0.577 33 P HA 0.208 nan 4.420 nan 0.000 0.221 33 P C 0.922 178.225 177.300 0.004 0.000 1.152 33 P CA 0.855 63.958 63.100 0.004 0.000 0.851 33 P CB 0.199 31.902 31.700 0.005 0.000 0.833 34 K N 1.102 121.507 120.400 0.007 0.000 2.627 34 K HA 0.268 4.588 4.320 0.000 0.000 0.212 34 K C 1.004 177.605 176.600 0.002 0.000 1.041 34 K CA -0.132 56.158 56.287 0.006 0.000 1.205 34 K CB -0.491 32.016 32.500 0.012 0.000 0.936 34 K HN 0.115 nan 8.250 nan 0.000 0.489 35 G N 1.406 110.207 108.800 0.000 0.000 2.483 35 G HA2 0.151 4.111 3.960 0.000 0.000 0.248 35 G HA3 0.151 4.111 3.960 0.000 0.000 0.248 35 G C 0.223 175.122 174.900 -0.002 0.000 1.248 35 G CA -0.461 44.638 45.100 -0.002 0.000 0.838 35 G HN 0.072 nan 8.290 nan 0.000 0.566 36 R N 0.897 121.395 120.500 -0.003 0.000 2.541 36 R HA 0.296 4.636 4.340 0.000 0.000 0.254 36 R C -0.270 176.029 176.300 -0.003 0.000 1.130 36 R CA -0.897 55.201 56.100 -0.003 0.000 1.152 36 R CB 0.017 30.315 30.300 -0.003 0.000 1.222 36 R HN 0.578 nan 8.270 nan 0.000 0.579 37 N N -1.143 117.556 118.700 -0.003 0.000 2.456 37 N HA 0.413 5.153 4.740 0.000 0.000 0.296 37 N C -1.176 174.332 175.510 -0.003 0.000 1.102 37 N CA -0.554 52.494 53.050 -0.003 0.000 0.924 37 N CB 1.866 40.352 38.487 -0.002 0.000 1.186 37 N HN 0.085 nan 8.380 nan 0.000 0.492 38 V N 1.787 121.699 119.914 -0.004 0.000 2.540 38 V HA 0.397 4.517 4.120 0.000 0.000 0.302 38 V C -0.567 175.524 176.094 -0.005 0.000 1.035 38 V CA -0.816 61.482 62.300 -0.005 0.000 0.873 38 V CB 1.799 33.619 31.823 -0.006 0.000 0.992 38 V HN 0.375 nan 8.190 nan 0.000 0.428 39 V N 6.216 126.127 119.914 -0.005 0.000 2.383 39 V HA 0.440 4.560 4.120 0.000 0.000 0.275 39 V C -0.088 176.002 176.094 -0.007 0.000 1.036 39 V CA -0.477 61.820 62.300 -0.005 0.000 0.889 39 V CB 1.269 33.090 31.823 -0.004 0.000 0.985 39 V HN 0.628 nan 8.190 nan 0.000 0.459 40 L N 3.560 124.778 121.223 -0.007 0.000 2.321 40 L HA 0.398 4.738 4.340 0.000 0.000 0.272 40 L C 0.171 177.033 176.870 -0.013 0.000 1.050 40 L CA -0.489 54.345 54.840 -0.011 0.000 0.893 40 L CB 0.766 42.819 42.059 -0.010 0.000 1.272 40 L HN 0.629 nan 8.230 nan 0.000 0.435 41 D N 3.118 123.509 120.400 -0.016 0.000 2.629 41 D HA -0.046 4.594 4.640 0.000 0.000 0.228 41 D C -0.000 176.283 176.300 -0.028 0.000 1.127 41 D CA 1.139 55.127 54.000 -0.020 0.000 0.855 41 D CB 0.881 41.667 40.800 -0.024 0.000 1.180 41 D HN 0.339 nan 8.370 nan 0.000 0.484 42 K N 1.004 121.388 120.400 -0.027 0.000 2.258 42 K HA 0.368 4.688 4.320 0.000 0.000 0.236 42 K C 1.024 177.583 176.600 -0.070 0.000 1.008 42 K CA -0.591 55.673 56.287 -0.038 0.000 0.869 42 K CB 1.231 33.724 32.500 -0.011 0.000 1.171 42 K HN 0.546 nan 8.250 nan 0.000 0.447 43 S N 0.722 116.341 115.700 -0.136 0.000 2.309 43 S HA 0.054 4.524 4.470 0.000 0.000 0.206 43 S C 0.461 174.947 174.600 -0.190 0.000 1.028 43 S CA 0.454 58.484 58.200 -0.283 0.000 0.972 43 S CB -0.339 62.525 63.200 -0.561 0.000 0.961 43 S HN 0.365 nan 8.310 nan 0.000 0.449 44 F N 3.140 123.088 119.950 -0.002 0.000 2.404 44 F HA 0.708 5.235 4.527 0.000 0.000 0.358 44 F C 1.232 177.030 175.800 -0.002 0.000 1.120 44 F CA 0.044 58.042 58.000 -0.002 0.000 1.144 44 F CB 0.578 39.577 39.000 -0.003 0.000 1.133 44 F HN 0.815 nan 8.300 nan 0.000 0.495 45 G N 1.345 110.257 108.800 0.186 0.000 2.352 45 G HA2 0.384 4.344 3.960 0.000 0.000 0.324 45 G HA3 0.384 4.344 3.960 0.000 0.000 0.324 45 G C -1.500 173.438 174.900 0.063 0.000 1.249 45 G CA -0.574 44.587 45.100 0.102 0.000 1.053 45 G HN 0.896 nan 8.290 nan 0.000 0.492 46 A N 0.466 123.312 122.820 0.043 0.000 2.303 46 A HA 0.878 5.198 4.320 0.000 0.000 0.317 46 A C -1.688 175.907 177.584 0.019 0.000 1.149 46 A CA -0.808 51.245 52.037 0.027 0.000 0.822 46 A CB 0.235 19.248 19.000 0.022 0.000 1.131 46 A HN 0.665 nan 8.150 nan 0.000 0.493 47 P HA 0.160 nan 4.420 nan 0.000 0.270 47 P C -0.288 177.015 177.300 0.005 0.000 1.221 47 P CA 0.365 63.467 63.100 0.005 0.000 0.788 47 P CB 0.349 32.050 31.700 0.002 0.000 0.904 48 T N 1.840 116.395 114.554 0.002 0.000 2.797 48 T HA 0.542 4.892 4.350 0.000 0.000 0.279 48 T C 0.081 174.781 174.700 0.000 0.000 0.991 48 T CA -0.336 61.765 62.100 0.002 0.000 0.979 48 T CB 0.223 69.091 68.868 0.001 0.000 0.943 48 T HN 0.156 nan 8.240 nan 0.000 0.444 49 I N 2.712 123.283 120.570 0.001 0.000 2.339 49 I HA 0.577 4.747 4.170 0.000 0.000 0.290 49 I C 0.420 176.537 176.117 -0.001 0.000 0.994 49 I CA -0.478 60.822 61.300 -0.000 0.000 1.191 49 I CB 1.737 39.738 38.000 0.001 0.000 1.343 49 I HN 0.521 nan 8.210 nan 0.000 0.458 50 T N 4.245 118.798 114.554 -0.002 0.000 2.762 50 T HA 0.421 4.771 4.350 0.000 0.000 0.301 50 T C -0.339 174.359 174.700 -0.003 0.000 1.299 50 T CA -0.560 61.539 62.100 -0.002 0.000 1.005 50 T CB 1.803 70.669 68.868 -0.003 0.000 1.377 50 T HN 0.681 nan 8.240 nan 0.000 0.504 51 K N 0.791 121.189 120.400 -0.004 0.000 2.564 51 K HA 0.209 4.529 4.320 0.000 0.000 0.201 51 K C -0.916 175.681 176.600 -0.005 0.000 1.086 51 K CA -0.266 56.019 56.287 -0.004 0.000 1.062 51 K CB 0.638 33.136 32.500 -0.003 0.000 0.849 51 K HN 0.369 nan 8.250 nan 0.000 0.529 52 D N 0.886 121.282 120.400 -0.006 0.000 2.483 52 D HA 0.090 4.730 4.640 0.000 0.000 0.220 52 D C 1.323 177.617 176.300 -0.009 0.000 1.173 52 D CA -0.075 53.920 54.000 -0.008 0.000 0.964 52 D CB 0.696 41.490 40.800 -0.009 0.000 1.046 52 D HN 0.281 nan 8.370 nan 0.000 0.517 53 G N 2.098 110.893 108.800 -0.009 0.000 2.581 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.223 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.223 53 G C 1.440 176.334 174.900 -0.011 0.000 1.094 53 G CA 0.932 46.027 45.100 -0.009 0.000 0.736 53 G HN 0.473 nan 8.290 nan 0.000 0.588 54 V N 0.500 120.406 119.914 -0.013 0.000 2.283 54 V HA -0.125 3.995 4.120 0.000 0.000 0.243 54 V C 2.986 179.071 176.094 -0.014 0.000 1.039 54 V CA 2.116 64.407 62.300 -0.016 0.000 1.016 54 V CB -0.569 31.242 31.823 -0.020 0.000 0.650 54 V HN 0.364 nan 8.190 nan 0.000 0.449 55 S N -0.083 115.610 115.700 -0.012 0.000 2.399 55 S HA -0.143 4.327 4.470 0.000 0.000 0.231 55 S C 1.978 176.572 174.600 -0.011 0.000 1.022 55 S CA 1.273 59.466 58.200 -0.011 0.000 0.983 55 S CB -0.138 63.057 63.200 -0.009 0.000 0.803 55 S HN 0.355 nan 8.310 nan 0.000 0.480 56 V N 1.635 121.543 119.914 -0.010 0.000 2.515 56 V HA -0.154 3.966 4.120 0.000 0.000 0.250 56 V C 2.462 178.549 176.094 -0.011 0.000 1.058 56 V CA 1.506 63.800 62.300 -0.010 0.000 1.064 56 V CB -1.041 30.777 31.823 -0.008 0.000 0.675 56 V HN 0.524 nan 8.190 nan 0.000 0.461 57 A N -0.233 122.580 122.820 -0.011 0.000 1.832 57 A HA -0.194 4.126 4.320 0.000 0.000 0.214 57 A C 2.339 179.915 177.584 -0.014 0.000 1.200 57 A CA 1.614 53.644 52.037 -0.012 0.000 0.610 57 A CB -0.651 18.340 19.000 -0.014 0.000 0.842 57 A HN 0.381 nan 8.150 nan 0.000 0.444 58 R N -0.275 120.216 120.500 -0.015 0.000 2.196 58 R HA -0.188 4.152 4.340 0.000 0.000 0.259 58 R C 1.037 177.328 176.300 -0.016 0.000 1.154 58 R CA 1.720 57.810 56.100 -0.016 0.000 0.976 58 R CB -0.322 29.968 30.300 -0.015 0.000 0.888 58 R HN 0.508 nan 8.270 nan 0.000 0.453 59 E N 0.080 120.272 120.200 -0.015 0.000 2.463 59 E HA 0.050 4.400 4.350 0.000 0.000 0.191 59 E C 0.155 176.746 176.600 -0.015 0.000 1.083 59 E CA 0.204 56.594 56.400 -0.016 0.000 0.872 59 E CB 0.143 29.834 29.700 -0.016 0.000 0.966 59 E HN 0.226 nan 8.360 nan 0.000 0.491 60 I N 1.063 121.625 120.570 -0.013 0.000 2.437 60 I HA 0.300 4.470 4.170 0.000 0.000 0.298 60 I C 0.176 176.287 176.117 -0.011 0.000 0.984 60 I CA -0.323 60.970 61.300 -0.011 0.000 1.214 60 I CB 1.409 39.404 38.000 -0.009 0.000 1.365 60 I HN -0.022 nan 8.210 nan 0.000 0.469 61 E N 6.522 126.716 120.200 -0.010 0.000 3.397 61 E HA 0.249 4.599 4.350 0.000 0.000 0.380 61 E C -1.892 174.702 176.600 -0.010 0.000 0.989 61 E CA -0.406 55.988 56.400 -0.009 0.000 0.783 61 E CB 1.023 30.715 29.700 -0.012 0.000 1.334 61 E HN 0.442 nan 8.360 nan 0.000 0.457 62 L N 2.697 123.916 121.223 -0.006 0.000 2.488 62 L HA 0.406 4.746 4.340 0.000 0.000 0.249 62 L C 1.672 178.533 176.870 -0.016 0.000 1.151 62 L CA -0.444 54.391 54.840 -0.008 0.000 0.806 62 L CB 0.589 42.648 42.059 -0.001 0.000 1.261 62 L HN 0.730 nan 8.230 nan 0.000 0.484 63 E N 0.288 120.475 120.200 -0.021 0.000 2.011 63 E HA -0.157 4.193 4.350 0.000 0.000 0.191 63 E C 0.451 177.022 176.600 -0.047 0.000 0.980 63 E CA 0.146 56.526 56.400 -0.033 0.000 0.814 63 E CB 0.135 29.816 29.700 -0.032 0.000 0.775 63 E HN 0.689 nan 8.360 nan 0.000 0.454 64 D N 1.334 121.708 120.400 -0.044 0.000 2.433 64 D HA -0.108 4.532 4.640 0.000 0.000 0.274 64 D C 0.652 176.905 176.300 -0.079 0.000 1.344 64 D CA 0.173 54.130 54.000 -0.071 0.000 0.989 64 D CB 0.545 41.326 40.800 -0.032 0.000 1.116 64 D HN 0.120 nan 8.370 nan 0.000 0.533 65 K N 3.367 123.671 120.400 -0.159 0.000 2.184 65 K HA -0.229 4.091 4.320 0.000 0.000 0.210 65 K C 1.679 178.271 176.600 -0.013 0.000 1.048 65 K CA 1.331 57.529 56.287 -0.148 0.000 0.931 65 K CB -0.334 32.001 32.500 -0.276 0.000 0.718 65 K HN 0.464 nan 8.250 nan 0.000 0.465 66 F N 1.368 121.305 119.950 -0.021 0.000 2.094 66 F HA -0.011 4.516 4.527 0.000 0.000 0.291 66 F C 2.463 178.254 175.800 -0.015 0.000 1.109 66 F CA 0.550 58.538 58.000 -0.020 0.000 1.221 66 F CB -1.116 37.868 39.000 -0.025 0.000 1.014 66 F HN 0.080 nan 8.300 nan 0.000 0.473 67 E N 0.303 120.615 120.200 0.187 0.000 2.108 67 E HA -0.352 3.998 4.350 0.000 0.000 0.203 67 E C 1.894 178.536 176.600 0.071 0.000 1.022 67 E CA 1.865 58.323 56.400 0.097 0.000 0.823 67 E CB -0.675 29.060 29.700 0.058 0.000 0.744 67 E HN 0.405 nan 8.360 nan 0.000 0.456 68 N N 0.563 119.298 118.700 0.058 0.000 2.061 68 N HA -0.199 4.541 4.740 0.000 0.000 0.193 68 N C 1.916 177.455 175.510 0.048 0.000 1.030 68 N CA 1.622 54.694 53.050 0.038 0.000 0.856 68 N CB -0.070 38.429 38.487 0.020 0.000 1.023 68 N HN 0.087 nan 8.380 nan 0.000 0.424 69 M N -0.421 119.228 119.600 0.082 0.000 2.082 69 M HA -0.148 4.332 4.480 0.000 0.000 0.258 69 M C 2.189 178.517 176.300 0.047 0.000 1.069 69 M CA 1.923 57.269 55.300 0.078 0.000 1.102 69 M CB -0.833 31.846 32.600 0.131 0.000 1.336 69 M HN 0.429 nan 8.290 nan 0.000 0.404 70 G N -0.257 108.571 108.800 0.046 0.000 2.524 70 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 70 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 70 G C 1.525 176.435 174.900 0.018 0.000 1.239 70 G CA 1.008 46.122 45.100 0.024 0.000 0.798 70 G HN 0.564 nan 8.290 nan 0.000 0.557 71 A N -0.616 122.216 122.820 0.019 0.000 2.148 71 A HA -0.121 4.199 4.320 0.000 0.000 0.222 71 A C 2.268 179.856 177.584 0.007 0.000 1.161 71 A CA 2.004 54.048 52.037 0.011 0.000 0.662 71 A CB -0.261 18.746 19.000 0.011 0.000 0.799 71 A HN 0.386 nan 8.150 nan 0.000 0.466 72 Q N -1.445 118.361 119.800 0.011 0.000 2.424 72 Q HA 0.142 4.482 4.340 0.000 0.000 0.204 72 Q C 1.881 177.881 176.000 -0.001 0.000 0.933 72 Q CA 0.653 56.458 55.803 0.004 0.000 0.929 72 Q CB 0.015 28.758 28.738 0.010 0.000 1.037 72 Q HN 0.836 nan 8.270 nan 0.000 0.511 73 M N -0.829 118.772 119.600 0.001 0.000 2.224 73 M HA -0.077 4.403 4.480 0.000 0.000 0.253 73 M C 2.207 178.501 176.300 -0.011 0.000 1.115 73 M CA 0.899 56.197 55.300 -0.004 0.000 1.168 73 M CB -0.737 31.864 32.600 0.002 0.000 1.288 73 M HN 0.030 nan 8.290 nan 0.000 0.446 74 V N 1.117 121.028 119.914 -0.005 0.000 2.439 74 V HA -0.334 3.786 4.120 0.000 0.000 0.253 74 V C 2.189 178.273 176.094 -0.017 0.000 1.074 74 V CA 2.493 64.790 62.300 -0.006 0.000 1.076 74 V CB -0.695 31.129 31.823 0.002 0.000 0.664 74 V HN 0.550 nan 8.190 nan 0.000 0.461 75 K N -0.677 119.713 120.400 -0.016 0.000 2.057 75 K HA -0.212 4.108 4.320 0.000 0.000 0.207 75 K C 2.322 178.900 176.600 -0.037 0.000 1.049 75 K CA 1.804 58.078 56.287 -0.022 0.000 0.931 75 K CB -0.285 32.206 32.500 -0.015 0.000 0.714 75 K HN 0.568 nan 8.250 nan 0.000 0.440 76 E N 0.424 120.601 120.200 -0.039 0.000 2.208 76 E HA -0.114 4.236 4.350 0.000 0.000 0.193 76 E C 1.848 178.390 176.600 -0.096 0.000 0.988 76 E CA 0.562 56.929 56.400 -0.055 0.000 0.828 76 E CB 0.176 29.852 29.700 -0.040 0.000 0.763 76 E HN 0.184 nan 8.360 nan 0.000 0.478 77 V N 0.439 120.293 119.914 -0.100 0.000 2.379 77 V HA -0.084 4.036 4.120 0.000 0.000 0.243 77 V C 2.275 178.227 176.094 -0.237 0.000 1.035 77 V CA 1.579 63.771 62.300 -0.180 0.000 1.035 77 V CB -0.248 31.513 31.823 -0.103 0.000 0.673 77 V HN 0.278 nan 8.190 nan 0.000 0.457 78 A N 0.612 123.364 122.820 -0.113 0.000 1.917 78 A HA -0.274 4.046 4.320 0.000 0.000 0.219 78 A C 2.522 180.042 177.584 -0.106 0.000 1.182 78 A CA 2.774 54.767 52.037 -0.074 0.000 0.633 78 A CB -1.216 17.768 19.000 -0.027 0.000 0.819 78 A HN 0.922 nan 8.150 nan 0.000 0.448 79 S N -0.200 115.436 115.700 -0.106 0.000 2.461 79 S HA -0.238 4.232 4.470 0.000 0.000 0.246 79 S C 1.678 176.202 174.600 -0.127 0.000 1.007 79 S CA 1.756 59.900 58.200 -0.092 0.000 0.976 79 S CB -0.433 62.722 63.200 -0.076 0.000 0.763 79 S HN 0.662 nan 8.310 nan 0.000 0.508 80 K N 1.102 121.351 120.400 -0.252 0.000 2.116 80 K HA 0.219 4.539 4.320 0.000 0.000 0.203 80 K C 2.610 179.125 176.600 -0.143 0.000 1.052 80 K CA 0.851 56.934 56.287 -0.339 0.000 0.952 80 K CB -0.478 31.517 32.500 -0.842 0.000 0.729 80 K HN 0.471 nan 8.250 nan 0.000 0.446 81 A N 1.963 124.750 122.820 -0.055 0.000 1.865 81 A HA -0.277 4.043 4.320 0.000 0.000 0.217 81 A C 1.931 179.570 177.584 0.092 0.000 1.191 81 A CA 2.143 54.291 52.037 0.185 0.000 0.623 81 A CB -0.849 18.256 19.000 0.175 0.000 0.826 81 A HN 0.307 nan 8.150 nan 0.000 0.444 82 N N 0.003 118.717 118.700 0.023 0.000 2.104 82 N HA -0.162 4.578 4.740 0.000 0.000 0.190 82 N C 1.221 176.732 175.510 0.002 0.000 1.024 82 N CA 1.717 54.765 53.050 -0.004 0.000 0.853 82 N CB -0.220 38.248 38.487 -0.030 0.000 1.008 82 N HN 0.437 nan 8.380 nan 0.000 0.424 83 D N -0.590 119.812 120.400 0.004 0.000 2.178 83 D HA -0.102 4.538 4.640 0.000 0.000 0.201 83 D C 1.524 177.857 176.300 0.054 0.000 0.980 83 D CA 1.125 55.133 54.000 0.014 0.000 0.842 83 D CB -0.128 40.666 40.800 -0.010 0.000 0.948 83 D HN 0.436 nan 8.370 nan 0.000 0.472 84 A N 0.881 123.753 122.820 0.087 0.000 1.896 84 A HA 0.334 4.654 4.320 0.000 0.000 0.213 84 A C 2.130 179.771 177.584 0.095 0.000 1.306 84 A CA 1.267 53.366 52.037 0.102 0.000 0.626 84 A CB -0.748 18.339 19.000 0.146 0.000 0.994 84 A HN 0.191 nan 8.150 nan 0.000 0.475 85 A N -1.649 121.225 122.820 0.091 0.000 1.833 85 A HA 0.394 4.714 4.320 0.000 0.000 0.215 85 A C 1.837 179.480 177.584 0.099 0.000 1.275 85 A CA 2.242 54.328 52.037 0.082 0.000 0.602 85 A CB -0.893 18.145 19.000 0.064 0.000 0.929 85 A HN 1.651 nan 8.150 nan 0.000 0.462 86 G N -2.352 106.472 108.800 0.039 0.000 4.511 86 G HA2 0.324 4.284 3.960 0.000 0.000 0.220 86 G HA3 0.324 4.284 3.960 0.000 0.000 0.220 86 G C -0.361 174.501 174.900 -0.064 0.000 0.733 86 G CA 0.770 45.842 45.100 -0.046 0.000 0.897 86 G HN 0.779 nan 8.290 nan 0.000 0.691 87 D N -2.821 117.571 120.400 -0.014 0.000 2.970 87 D HA 0.513 5.153 4.640 0.000 0.000 0.344 87 D C 1.218 177.526 176.300 0.013 0.000 1.365 87 D CA 1.095 55.089 54.000 -0.011 0.000 0.910 87 D CB 0.251 41.048 40.800 -0.006 0.000 1.445 87 D HN 1.184 nan 8.370 nan 0.000 0.532 88 G N -1.038 107.770 108.800 0.014 0.000 2.308 88 G HA2 -0.336 3.624 3.960 0.000 0.000 0.221 88 G HA3 -0.336 3.624 3.960 0.000 0.000 0.221 88 G C 1.394 176.310 174.900 0.026 0.000 1.032 88 G CA 1.194 46.309 45.100 0.026 0.000 0.623 88 G HN 1.268 nan 8.290 nan 0.000 0.506 89 T N -0.702 113.862 114.554 0.017 0.000 2.653 89 T HA -0.243 4.107 4.350 0.000 0.000 0.267 89 T C 2.219 176.923 174.700 0.006 0.000 1.037 89 T CA 3.199 65.303 62.100 0.007 0.000 1.159 89 T CB -1.219 67.644 68.868 -0.010 0.000 0.859 89 T HN 0.693 nan 8.240 nan 0.000 0.449 90 T N 1.403 115.959 114.554 0.003 0.000 2.867 90 T HA -0.057 4.293 4.350 0.000 0.000 0.268 90 T C 2.232 176.935 174.700 0.006 0.000 1.057 90 T CA 1.750 63.851 62.100 0.001 0.000 1.136 90 T CB -0.791 68.076 68.868 -0.001 0.000 0.874 90 T HN 0.650 nan 8.240 nan 0.000 0.466 91 T N 2.073 116.634 114.554 0.011 0.000 2.732 91 T HA 0.105 4.455 4.350 0.000 0.000 0.261 91 T C 2.507 177.220 174.700 0.022 0.000 1.040 91 T CA 0.902 63.011 62.100 0.015 0.000 1.145 91 T CB -0.688 68.190 68.868 0.018 0.000 0.866 91 T HN 0.402 nan 8.240 nan 0.000 0.427 92 A N 2.060 124.900 122.820 0.033 0.000 1.869 92 A HA -0.235 4.085 4.320 0.000 0.000 0.218 92 A C 2.564 180.166 177.584 0.030 0.000 1.203 92 A CA 2.595 54.660 52.037 0.046 0.000 0.638 92 A CB -1.681 17.357 19.000 0.064 0.000 0.831 92 A HN 0.480 nan 8.150 nan 0.000 0.450 93 T N -0.770 113.795 114.554 0.019 0.000 2.653 93 T HA -0.196 4.154 4.350 0.000 0.000 0.268 93 T C 1.825 176.531 174.700 0.010 0.000 1.035 93 T CA 1.836 63.943 62.100 0.010 0.000 1.154 93 T CB -0.715 68.155 68.868 0.003 0.000 0.862 93 T HN 0.422 nan 8.240 nan 0.000 0.441 94 V N 0.495 120.414 119.914 0.009 0.000 2.667 94 V HA 0.026 4.146 4.120 0.000 0.000 0.252 94 V C 2.051 178.149 176.094 0.007 0.000 1.065 94 V CA 1.217 63.521 62.300 0.005 0.000 1.083 94 V CB -0.487 31.337 31.823 0.002 0.000 0.692 94 V HN 0.478 nan 8.190 nan 0.000 0.468 95 L N 0.081 121.312 121.223 0.013 0.000 2.007 95 L HA 0.028 4.368 4.340 0.000 0.000 0.205 95 L C 2.888 179.767 176.870 0.016 0.000 1.073 95 L CA 1.559 56.407 54.840 0.015 0.000 0.744 95 L CB -0.935 41.137 42.059 0.021 0.000 0.898 95 L HN 0.394 nan 8.230 nan 0.000 0.435 96 A N -0.492 122.340 122.820 0.021 0.000 1.869 96 A HA -0.359 3.961 4.320 0.000 0.000 0.218 96 A C 2.227 179.818 177.584 0.013 0.000 1.203 96 A CA 2.296 54.345 52.037 0.020 0.000 0.638 96 A CB -0.935 18.078 19.000 0.022 0.000 0.831 96 A HN 0.525 nan 8.150 nan 0.000 0.450 97 Q N -0.715 119.090 119.800 0.010 0.000 2.096 97 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 97 Q C 2.287 178.290 176.000 0.005 0.000 0.993 97 Q CA 2.277 58.084 55.803 0.006 0.000 0.862 97 Q CB -0.399 28.341 28.738 0.004 0.000 0.915 97 Q HN 0.652 nan 8.270 nan 0.000 0.416 98 A N 0.593 123.416 122.820 0.005 0.000 1.908 98 A HA -0.190 4.130 4.320 0.000 0.000 0.218 98 A C 1.998 179.584 177.584 0.005 0.000 1.181 98 A CA 1.616 53.656 52.037 0.004 0.000 0.627 98 A CB -0.673 18.328 19.000 0.003 0.000 0.818 98 A HN 0.466 nan 8.150 nan 0.000 0.445 99 I N -0.250 120.324 120.570 0.007 0.000 2.110 99 I HA -0.242 3.928 4.170 0.000 0.000 0.236 99 I C 2.324 178.445 176.117 0.006 0.000 1.068 99 I CA 1.456 62.760 61.300 0.007 0.000 1.333 99 I CB -0.559 37.447 38.000 0.010 0.000 1.054 99 I HN 0.268 nan 8.210 nan 0.000 0.402 100 I N 0.853 121.427 120.570 0.007 0.000 2.185 100 I HA -0.330 3.840 4.170 0.000 0.000 0.246 100 I C 2.572 178.692 176.117 0.004 0.000 1.088 100 I CA 1.902 63.206 61.300 0.006 0.000 1.347 100 I CB -0.998 37.006 38.000 0.006 0.000 1.041 100 I HN 0.336 nan 8.210 nan 0.000 0.415 101 T N -0.178 114.378 114.554 0.004 0.000 2.788 101 T HA -0.140 4.210 4.350 0.000 0.000 0.268 101 T C 1.782 176.484 174.700 0.002 0.000 1.044 101 T CA 1.181 63.283 62.100 0.003 0.000 1.139 101 T CB -0.125 68.744 68.868 0.002 0.000 0.867 101 T HN 0.306 nan 8.240 nan 0.000 0.454 102 E N 0.320 120.522 120.200 0.002 0.000 2.276 102 E HA 0.151 4.501 4.350 0.000 0.000 0.193 102 E C 2.398 178.999 176.600 0.002 0.000 0.983 102 E CA 0.405 56.806 56.400 0.002 0.000 0.861 102 E CB -0.408 29.293 29.700 0.002 0.000 0.817 102 E HN 0.525 nan 8.360 nan 0.000 0.485 103 G N 1.697 110.499 108.800 0.002 0.000 2.464 103 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 103 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 103 G C 1.622 176.522 174.900 0.001 0.000 1.218 103 G CA 0.431 45.532 45.100 0.002 0.000 0.794 103 G HN 0.185 nan 8.290 nan 0.000 0.542 104 L N 0.323 121.546 121.223 0.001 0.000 2.261 104 L HA -0.064 4.276 4.340 0.000 0.000 0.216 104 L C 2.722 179.593 176.870 0.001 0.000 1.114 104 L CA 1.210 56.051 54.840 0.001 0.000 0.777 104 L CB -0.352 41.708 42.059 0.000 0.000 0.910 104 L HN 0.244 nan 8.230 nan 0.000 0.440 105 K N 0.253 120.654 120.400 0.002 0.000 2.217 105 K HA -0.082 4.238 4.320 0.000 0.000 0.202 105 K C 2.088 178.689 176.600 0.001 0.000 1.051 105 K CA 0.945 57.233 56.287 0.002 0.000 0.952 105 K CB 0.107 32.608 32.500 0.002 0.000 0.736 105 K HN 0.300 nan 8.250 nan 0.000 0.453 106 A N 0.181 123.002 122.820 0.001 0.000 1.862 106 A HA -0.015 4.305 4.320 0.000 0.000 0.211 106 A C 2.091 179.675 177.584 0.000 0.000 1.220 106 A CA 0.767 52.805 52.037 0.001 0.000 0.616 106 A CB -0.640 18.360 19.000 0.001 0.000 0.878 106 A HN 0.062 nan 8.150 nan 0.000 0.453 107 V N 0.511 120.425 119.914 0.000 0.000 2.222 107 V HA -0.371 3.749 4.120 0.000 0.000 0.252 107 V C 2.952 179.046 176.094 0.000 0.000 1.060 107 V CA 2.411 64.710 62.300 -0.001 0.000 1.027 107 V CB -1.327 30.495 31.823 -0.001 0.000 0.644 107 V HN 0.610 nan 8.190 nan 0.000 0.448 108 A N -0.686 122.135 122.820 0.001 0.000 2.225 108 A HA 0.112 4.432 4.320 0.000 0.000 0.215 108 A C 2.120 179.705 177.584 0.002 0.000 1.164 108 A CA 1.570 53.609 52.037 0.002 0.000 0.710 108 A CB -0.539 18.463 19.000 0.003 0.000 0.780 108 A HN 0.668 nan 8.150 nan 0.000 0.473 109 A N -2.142 120.679 122.820 0.001 0.000 2.195 109 A HA 0.448 4.768 4.320 0.000 0.000 0.210 109 A C 1.616 179.201 177.584 0.000 0.000 1.165 109 A CA 1.204 53.242 52.037 0.001 0.000 0.806 109 A CB -0.301 18.699 19.000 0.001 0.000 0.847 109 A HN 1.654 nan 8.150 nan 0.000 0.482 110 G N -2.007 106.793 108.800 -0.000 0.000 2.227 110 G HA2 -0.128 3.832 3.960 0.000 0.000 0.168 110 G HA3 -0.128 3.832 3.960 0.000 0.000 0.168 110 G C 0.086 174.985 174.900 -0.002 0.000 1.006 110 G CA 0.007 45.107 45.100 -0.001 0.000 0.684 110 G HN 0.273 nan 8.290 nan 0.000 0.489 111 M N 0.866 120.465 119.600 -0.002 0.000 2.359 111 M HA 0.367 4.847 4.480 0.000 0.000 0.322 111 M C 0.531 176.829 176.300 -0.003 0.000 1.166 111 M CA -0.764 54.535 55.300 -0.002 0.000 1.067 111 M CB 0.784 33.383 32.600 -0.001 0.000 1.523 111 M HN 0.150 nan 8.290 nan 0.000 0.467 112 N N 1.694 120.392 118.700 -0.004 0.000 2.497 112 N HA 0.123 4.863 4.740 0.000 0.000 0.268 112 N C -2.271 173.236 175.510 -0.004 0.000 1.171 112 N CA -1.259 51.788 53.050 -0.005 0.000 0.948 112 N CB 1.339 39.823 38.487 -0.005 0.000 1.069 112 N HN 0.251 nan 8.380 nan 0.000 0.460 113 P HA -0.044 nan 4.420 nan 0.000 0.214 113 P C 1.737 179.035 177.300 -0.003 0.000 1.162 113 P CA 1.168 64.266 63.100 -0.004 0.000 0.879 113 P CB 0.187 31.884 31.700 -0.005 0.000 0.786 114 M N -0.573 119.024 119.600 -0.005 0.000 2.260 114 M HA -0.155 4.325 4.480 0.000 0.000 0.261 114 M C 1.137 177.436 176.300 -0.003 0.000 1.066 114 M CA 1.651 56.949 55.300 -0.004 0.000 1.082 114 M CB -1.436 31.161 32.600 -0.006 0.000 1.388 114 M HN 0.004 nan 8.290 nan 0.000 0.419 115 D N -0.102 120.296 120.400 -0.003 0.000 2.144 115 D HA 0.028 4.668 4.640 0.000 0.000 0.207 115 D C 2.236 178.535 176.300 -0.001 0.000 0.970 115 D CA 0.709 54.707 54.000 -0.002 0.000 0.853 115 D CB -0.191 40.607 40.800 -0.003 0.000 1.007 115 D HN 0.295 nan 8.370 nan 0.000 0.469 116 L N 1.041 122.263 121.223 -0.001 0.000 2.089 116 L HA -0.223 4.117 4.340 0.000 0.000 0.213 116 L C 2.476 179.347 176.870 0.001 0.000 1.079 116 L CA 1.245 56.085 54.840 -0.000 0.000 0.758 116 L CB -0.366 41.693 42.059 0.000 0.000 0.891 116 L HN 0.040 nan 8.230 nan 0.000 0.433 117 K N 0.273 120.673 120.400 0.001 0.000 2.097 117 K HA -0.210 4.110 4.320 0.000 0.000 0.205 117 K C 2.308 178.909 176.600 0.002 0.000 1.050 117 K CA 1.193 57.482 56.287 0.002 0.000 0.938 117 K CB 0.052 32.553 32.500 0.003 0.000 0.718 117 K HN 0.123 nan 8.250 nan 0.000 0.442 118 R N -0.233 120.268 120.500 0.000 0.000 2.057 118 R HA -0.049 4.291 4.340 0.000 0.000 0.229 118 R C 2.377 178.677 176.300 -0.000 0.000 1.136 118 R CA 1.574 57.674 56.100 -0.000 0.000 0.952 118 R CB -0.663 29.637 30.300 -0.001 0.000 0.848 118 R HN 0.381 nan 8.270 nan 0.000 0.430 119 G N 1.201 110.001 108.800 -0.000 0.000 2.513 119 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 119 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 119 G C 1.443 176.343 174.900 0.000 0.000 1.160 119 G CA 1.280 46.380 45.100 -0.000 0.000 0.767 119 G HN 0.295 nan 8.290 nan 0.000 0.571 120 I N 0.656 121.226 120.570 0.001 0.000 2.179 120 I HA -0.133 4.037 4.170 0.000 0.000 0.242 120 I C 2.249 178.366 176.117 0.000 0.000 1.088 120 I CA 1.347 62.648 61.300 0.002 0.000 1.357 120 I CB -0.187 37.815 38.000 0.004 0.000 1.051 120 I HN 0.093 nan 8.210 nan 0.000 0.409 121 D N 0.511 120.911 120.400 0.000 0.000 2.264 121 D HA -0.183 4.457 4.640 0.000 0.000 0.208 121 D C 2.007 178.305 176.300 -0.004 0.000 0.966 121 D CA 0.982 54.980 54.000 -0.002 0.000 0.864 121 D CB -0.007 40.792 40.800 -0.001 0.000 0.933 121 D HN 0.348 nan 8.370 nan 0.000 0.499 122 K N 0.854 121.252 120.400 -0.003 0.000 2.005 122 K HA -0.025 4.295 4.320 0.000 0.000 0.206 122 K C 2.134 178.732 176.600 -0.004 0.000 1.044 122 K CA 0.942 57.227 56.287 -0.003 0.000 0.942 122 K CB -0.030 32.469 32.500 -0.002 0.000 0.727 122 K HN -0.072 nan 8.250 nan 0.000 0.439 123 A N 0.881 123.699 122.820 -0.002 0.000 1.971 123 A HA -0.181 4.139 4.320 0.000 0.000 0.222 123 A C 2.203 179.785 177.584 -0.003 0.000 1.182 123 A CA 1.995 54.031 52.037 -0.002 0.000 0.649 123 A CB -0.763 18.236 19.000 -0.000 0.000 0.818 123 A HN 0.222 nan 8.150 nan 0.000 0.458 124 V N -0.796 119.115 119.914 -0.005 0.000 2.256 124 V HA -0.184 3.936 4.120 0.000 0.000 0.240 124 V C 2.670 178.757 176.094 -0.012 0.000 1.036 124 V CA 2.338 64.632 62.300 -0.009 0.000 1.008 124 V CB -1.273 30.543 31.823 -0.012 0.000 0.648 124 V HN 0.606 nan 8.190 nan 0.000 0.453 125 T N 0.625 115.172 114.554 -0.013 0.000 2.802 125 T HA -0.254 4.096 4.350 0.000 0.000 0.269 125 T C 1.835 176.528 174.700 -0.011 0.000 1.062 125 T CA 1.684 63.775 62.100 -0.014 0.000 1.133 125 T CB -0.406 68.455 68.868 -0.012 0.000 0.852 125 T HN 0.570 nan 8.240 nan 0.000 0.485 126 A N 1.407 124.222 122.820 -0.008 0.000 1.843 126 A HA 0.431 4.751 4.320 0.000 0.000 0.213 126 A C 2.707 180.288 177.584 -0.004 0.000 1.202 126 A CA 1.267 53.301 52.037 -0.005 0.000 0.607 126 A CB -1.254 17.744 19.000 -0.003 0.000 0.847 126 A HN 0.478 nan 8.150 nan 0.000 0.445 127 A N -0.342 122.476 122.820 -0.004 0.000 2.032 127 A HA -0.034 4.286 4.320 0.000 0.000 0.221 127 A C 2.104 179.685 177.584 -0.006 0.000 1.165 127 A CA 1.848 53.884 52.037 -0.003 0.000 0.645 127 A CB -0.922 18.077 19.000 -0.002 0.000 0.807 127 A HN 0.444 nan 8.150 nan 0.000 0.453 128 V N -0.316 119.591 119.914 -0.011 0.000 2.490 128 V HA -0.243 3.877 4.120 0.000 0.000 0.250 128 V C 2.272 178.359 176.094 -0.011 0.000 1.061 128 V CA 2.241 64.531 62.300 -0.016 0.000 1.064 128 V CB -0.724 31.084 31.823 -0.025 0.000 0.670 128 V HN 0.659 nan 8.190 nan 0.000 0.461 129 E N -0.240 119.955 120.200 -0.008 0.000 2.075 129 E HA -0.144 4.206 4.350 0.000 0.000 0.190 129 E C 2.183 178.782 176.600 -0.001 0.000 0.969 129 E CA 0.588 56.985 56.400 -0.005 0.000 0.815 129 E CB -0.102 29.596 29.700 -0.004 0.000 0.776 129 E HN 0.431 nan 8.360 nan 0.000 0.457 130 E N 1.003 121.203 120.200 0.000 0.000 2.284 130 E HA -0.203 4.147 4.350 0.000 0.000 0.200 130 E C 1.722 178.325 176.600 0.006 0.000 1.008 130 E CA 0.595 56.998 56.400 0.004 0.000 0.829 130 E CB -0.049 29.654 29.700 0.005 0.000 0.744 130 E HN 0.122 nan 8.360 nan 0.000 0.491 131 L N 0.266 121.491 121.223 0.003 0.000 2.131 131 L HA 0.008 4.348 4.340 0.000 0.000 0.206 131 L C 1.704 178.576 176.870 0.004 0.000 1.087 131 L CA 1.368 56.211 54.840 0.004 0.000 0.767 131 L CB -0.038 42.022 42.059 0.001 0.000 0.917 131 L HN -0.071 nan 8.230 nan 0.000 0.441 132 K N -0.433 119.967 120.400 0.001 0.000 2.574 132 K HA -0.036 4.284 4.320 0.000 0.000 0.193 132 K C 1.772 178.375 176.600 0.005 0.000 1.035 132 K CA 0.579 56.867 56.287 0.002 0.000 0.982 132 K CB -0.075 32.424 32.500 -0.001 0.000 0.795 132 K HN 0.443 nan 8.250 nan 0.000 0.491 133 A N 1.466 124.289 122.820 0.006 0.000 1.835 133 A HA -0.072 4.248 4.320 0.000 0.000 0.213 133 A C 1.984 179.574 177.584 0.011 0.000 1.210 133 A CA 0.710 52.752 52.037 0.008 0.000 0.605 133 A CB -0.497 18.508 19.000 0.009 0.000 0.860 133 A HN 0.109 nan 8.150 nan 0.000 0.447 134 L N 0.499 121.730 121.223 0.013 0.000 2.081 134 L HA -0.119 4.221 4.340 0.000 0.000 0.212 134 L C 1.550 178.429 176.870 0.016 0.000 1.080 134 L CA 1.184 56.035 54.840 0.017 0.000 0.754 134 L CB -1.268 40.803 42.059 0.021 0.000 0.893 134 L HN 0.433 nan 8.230 nan 0.000 0.433 135 S N 0.495 116.203 115.700 0.012 0.000 3.225 135 S HA -0.013 4.457 4.470 0.000 0.000 0.378 135 S C -0.078 174.529 174.600 0.011 0.000 1.190 135 S CA -0.281 57.926 58.200 0.011 0.000 1.104 135 S CB -0.099 63.106 63.200 0.008 0.000 0.795 135 S HN 0.079 nan 8.310 nan 0.000 0.517 136 V N 9.842 129.763 119.914 0.012 0.000 2.294 136 V HA 0.299 4.419 4.120 0.000 0.000 0.272 136 V C -1.634 174.466 176.094 0.010 0.000 1.027 136 V CA -1.711 60.596 62.300 0.012 0.000 0.823 136 V CB 0.608 32.439 31.823 0.014 0.000 1.030 136 V HN 0.774 nan 8.190 nan 0.000 0.457 137 P HA -0.154 nan 4.420 nan 0.000 0.278 137 P C -0.084 177.220 177.300 0.007 0.000 1.271 137 P CA 0.239 63.343 63.100 0.007 0.000 0.860 137 P CB 0.305 32.009 31.700 0.006 0.000 0.864 138 C N 0.723 120.027 119.300 0.006 0.000 3.079 138 C HA 0.303 4.763 4.460 0.000 0.000 0.246 138 C C 1.180 176.172 174.990 0.004 0.000 1.025 138 C CA 0.042 59.063 59.018 0.006 0.000 1.081 138 C CB -1.370 26.374 27.740 0.007 0.000 1.757 138 C HN 0.549 nan 8.230 nan 0.000 0.646 139 S N 0.605 116.307 115.700 0.003 0.000 2.527 139 S HA 0.087 4.557 4.470 0.000 0.000 0.227 139 S C 0.363 174.963 174.600 0.001 0.000 1.059 139 S CA 0.189 58.390 58.200 0.002 0.000 0.919 139 S CB 0.039 63.240 63.200 0.001 0.000 0.805 139 S HN 0.922 nan 8.310 nan 0.000 0.500 140 D N 2.353 122.754 120.400 0.002 0.000 2.348 140 D HA 0.080 4.721 4.640 0.000 0.000 0.253 140 D C 0.697 176.997 176.300 0.001 0.000 1.161 140 D CA 0.014 54.015 54.000 0.001 0.000 0.876 140 D CB 1.117 41.918 40.800 0.002 0.000 1.160 140 D HN 0.166 nan 8.370 nan 0.000 0.459 141 S N 1.689 117.389 115.700 0.000 0.000 2.559 141 S HA -0.246 4.224 4.470 0.000 0.000 0.250 141 S C 1.359 175.959 174.600 0.001 0.000 0.977 141 S CA 0.721 58.921 58.200 -0.000 0.000 0.958 141 S CB -0.303 62.896 63.200 -0.001 0.000 0.751 141 S HN 0.664 nan 8.310 nan 0.000 0.534 142 K N 1.312 121.713 120.400 0.002 0.000 2.168 142 K HA 0.253 4.573 4.320 0.000 0.000 0.201 142 K C 2.215 178.817 176.600 0.003 0.000 1.049 142 K CA 0.747 57.036 56.287 0.002 0.000 0.974 142 K CB -0.415 32.086 32.500 0.002 0.000 0.792 142 K HN 0.359 nan 8.250 nan 0.000 0.463 143 A N 1.326 124.149 122.820 0.004 0.000 2.014 143 A HA 0.008 4.328 4.320 0.000 0.000 0.218 143 A C 1.974 179.561 177.584 0.005 0.000 1.163 143 A CA 0.691 52.731 52.037 0.005 0.000 0.652 143 A CB -0.406 18.598 19.000 0.006 0.000 0.808 143 A HN 0.312 nan 8.150 nan 0.000 0.449 144 I N -0.279 120.293 120.570 0.004 0.000 2.286 144 I HA -0.292 3.878 4.170 0.000 0.000 0.248 144 I C 2.961 179.081 176.117 0.004 0.000 1.115 144 I CA 0.990 62.292 61.300 0.003 0.000 1.392 144 I CB -0.275 37.726 38.000 0.001 0.000 1.065 144 I HN 0.386 nan 8.210 nan 0.000 0.418 145 A N 0.354 123.176 122.820 0.003 0.000 1.858 145 A HA -0.280 4.040 4.320 0.000 0.000 0.216 145 A C 2.207 179.794 177.584 0.005 0.000 1.190 145 A CA 1.649 53.688 52.037 0.004 0.000 0.617 145 A CB -0.727 18.274 19.000 0.003 0.000 0.827 145 A HN 0.467 nan 8.150 nan 0.000 0.443 146 Q N -0.536 119.267 119.800 0.006 0.000 2.152 146 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 146 Q C 2.131 178.136 176.000 0.008 0.000 0.985 146 Q CA 1.690 57.496 55.803 0.007 0.000 0.863 146 Q CB -0.469 28.273 28.738 0.007 0.000 0.904 146 Q HN 0.514 nan 8.270 nan 0.000 0.422 147 V N 0.304 120.223 119.914 0.009 0.000 2.229 147 V HA -0.185 3.935 4.120 0.000 0.000 0.243 147 V C 2.291 178.392 176.094 0.012 0.000 1.042 147 V CA 2.063 64.370 62.300 0.011 0.000 1.000 147 V CB -1.269 30.562 31.823 0.012 0.000 0.637 147 V HN 0.552 nan 8.190 nan 0.000 0.446 148 G N -0.659 108.148 108.800 0.011 0.000 2.503 148 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 148 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 148 G C 1.654 176.561 174.900 0.011 0.000 1.131 148 G CA 1.779 46.887 45.100 0.012 0.000 0.756 148 G HN 0.482 nan 8.290 nan 0.000 0.572 149 T N 1.034 115.593 114.554 0.009 0.000 2.788 149 T HA -0.005 4.345 4.350 0.000 0.000 0.268 149 T C 2.291 176.995 174.700 0.008 0.000 1.044 149 T CA 0.910 63.015 62.100 0.007 0.000 1.139 149 T CB -0.105 68.767 68.868 0.006 0.000 0.867 149 T HN 0.327 nan 8.240 nan 0.000 0.454 150 I N 0.665 121.240 120.570 0.009 0.000 3.059 150 I HA 0.007 4.177 4.170 0.000 0.000 0.270 150 I C 2.107 178.230 176.117 0.010 0.000 1.238 150 I CA 0.513 61.818 61.300 0.008 0.000 1.478 150 I CB -0.074 37.932 38.000 0.009 0.000 1.097 150 I HN 0.109 nan 8.210 nan 0.000 0.455 151 S N 0.821 116.529 115.700 0.013 0.000 2.527 151 S HA 0.155 4.625 4.470 0.000 0.000 0.222 151 S C 1.671 176.280 174.600 0.015 0.000 0.985 151 S CA 0.703 58.913 58.200 0.017 0.000 0.921 151 S CB 0.161 63.375 63.200 0.024 0.000 0.772 151 S HN 0.479 nan 8.310 nan 0.000 0.529 152 A N 1.359 124.186 122.820 0.012 0.000 2.500 152 A HA 0.445 4.765 4.320 0.000 0.000 0.267 152 A C 0.561 178.149 177.584 0.007 0.000 1.290 152 A CA -0.372 51.671 52.037 0.010 0.000 0.928 152 A CB -0.410 18.596 19.000 0.010 0.000 1.066 152 A HN 0.365 nan 8.150 nan 0.000 0.516 153 N N -0.236 118.468 118.700 0.006 0.000 2.746 153 N HA -0.209 4.531 4.740 0.000 0.000 0.250 153 N C 0.217 175.728 175.510 0.003 0.000 1.055 153 N CA 1.050 54.103 53.050 0.004 0.000 0.699 153 N CB -1.853 36.635 38.487 0.003 0.000 0.919 153 N HN 0.523 nan 8.380 nan 0.000 0.548 154 S N -1.599 114.103 115.700 0.003 0.000 3.382 154 S HA -0.233 4.237 4.470 0.000 0.000 0.293 154 S C -0.349 174.253 174.600 0.002 0.000 1.262 154 S CA 0.828 59.029 58.200 0.002 0.000 0.969 154 S CB -1.048 62.152 63.200 0.000 0.000 1.136 154 S HN 0.767 nan 8.310 nan 0.000 0.635 155 D N 1.410 121.812 120.400 0.003 0.000 2.441 155 D HA 0.212 4.852 4.640 0.000 0.000 0.221 155 D C 1.140 177.442 176.300 0.004 0.000 1.156 155 D CA -0.244 53.758 54.000 0.003 0.000 0.896 155 D CB 0.479 41.281 40.800 0.004 0.000 1.028 155 D HN 0.477 nan 8.370 nan 0.000 0.509 156 E N 1.356 121.557 120.200 0.003 0.000 2.130 156 E HA -0.184 4.166 4.350 0.000 0.000 0.196 156 E C 1.515 178.117 176.600 0.003 0.000 0.998 156 E CA 1.300 57.702 56.400 0.003 0.000 0.806 156 E CB 0.151 29.852 29.700 0.002 0.000 0.738 156 E HN 0.500 nan 8.360 nan 0.000 0.459 157 T N 1.023 115.579 114.554 0.002 0.000 2.699 157 T HA -0.175 4.175 4.350 0.000 0.000 0.268 157 T C 2.108 176.809 174.700 0.002 0.000 1.036 157 T CA 1.453 63.554 62.100 0.002 0.000 1.147 157 T CB -0.318 68.552 68.868 0.002 0.000 0.862 157 T HN -0.000 nan 8.240 nan 0.000 0.446 158 V N 1.523 121.439 119.914 0.004 0.000 2.216 158 V HA -0.108 4.012 4.120 0.000 0.000 0.243 158 V C 2.932 179.028 176.094 0.004 0.000 1.044 158 V CA 2.021 64.323 62.300 0.005 0.000 0.995 158 V CB -1.639 30.188 31.823 0.007 0.000 0.633 158 V HN 0.577 nan 8.190 nan 0.000 0.446 159 G N -0.011 108.791 108.800 0.005 0.000 2.663 159 G HA2 -0.449 3.511 3.960 0.000 0.000 0.222 159 G HA3 -0.449 3.511 3.960 0.000 0.000 0.222 159 G C 1.634 176.535 174.900 0.002 0.000 1.146 159 G CA 1.802 46.904 45.100 0.004 0.000 0.764 159 G HN 0.547 nan 8.290 nan 0.000 0.608 160 K N 0.048 120.449 120.400 0.001 0.000 2.002 160 K HA 0.034 4.354 4.320 0.000 0.000 0.209 160 K C 2.629 179.229 176.600 -0.001 0.000 1.048 160 K CA 1.121 57.408 56.287 0.000 0.000 0.930 160 K CB -0.368 32.132 32.500 0.000 0.000 0.714 160 K HN 0.351 nan 8.250 nan 0.000 0.438 161 L N 1.146 122.369 121.223 -0.001 0.000 2.034 161 L HA -0.289 4.051 4.340 0.000 0.000 0.217 161 L C 2.495 179.363 176.870 -0.004 0.000 1.077 161 L CA 1.622 56.461 54.840 -0.002 0.000 0.769 161 L CB -0.409 41.650 42.059 -0.001 0.000 0.890 161 L HN 0.325 nan 8.230 nan 0.000 0.435 162 I N -0.773 119.795 120.570 -0.003 0.000 2.090 162 I HA -0.335 3.835 4.170 0.000 0.000 0.236 162 I C 2.810 178.923 176.117 -0.007 0.000 1.064 162 I CA 1.294 62.591 61.300 -0.006 0.000 1.324 162 I CB -0.669 37.328 38.000 -0.003 0.000 1.044 162 I HN 0.253 nan 8.210 nan 0.000 0.399 163 A N 0.591 123.409 122.820 -0.004 0.000 1.915 163 A HA -0.305 4.015 4.320 0.000 0.000 0.220 163 A C 2.180 179.761 177.584 -0.005 0.000 1.198 163 A CA 2.315 54.350 52.037 -0.004 0.000 0.647 163 A CB -0.896 18.103 19.000 -0.002 0.000 0.825 163 A HN 0.553 nan 8.150 nan 0.000 0.456 164 E N -0.655 119.542 120.200 -0.005 0.000 2.153 164 E HA -0.094 4.256 4.350 0.000 0.000 0.194 164 E C 2.309 178.905 176.600 -0.007 0.000 0.988 164 E CA 0.838 57.235 56.400 -0.005 0.000 0.811 164 E CB -0.271 29.427 29.700 -0.004 0.000 0.746 164 E HN 0.677 nan 8.360 nan 0.000 0.466 165 A N 1.269 124.083 122.820 -0.009 0.000 1.854 165 A HA -0.135 4.185 4.320 0.000 0.000 0.214 165 A C 2.175 179.751 177.584 -0.013 0.000 1.192 165 A CA 1.089 53.120 52.037 -0.011 0.000 0.611 165 A CB -0.393 18.598 19.000 -0.014 0.000 0.832 165 A HN 0.102 nan 8.150 nan 0.000 0.442 166 M N -0.826 118.766 119.600 -0.013 0.000 2.213 166 M HA -0.161 4.319 4.480 0.000 0.000 0.263 166 M C 1.369 177.663 176.300 -0.010 0.000 1.062 166 M CA 1.731 57.023 55.300 -0.013 0.000 1.105 166 M CB -0.581 32.012 32.600 -0.012 0.000 1.385 166 M HN 0.360 nan 8.290 nan 0.000 0.417 167 D N 0.277 120.672 120.400 -0.008 0.000 2.378 167 D HA -0.060 4.580 4.640 0.000 0.000 0.227 167 D C 1.785 178.081 176.300 -0.007 0.000 1.012 167 D CA 0.748 54.744 54.000 -0.007 0.000 0.905 167 D CB 0.308 41.105 40.800 -0.005 0.000 0.895 167 D HN 0.037 nan 8.370 nan 0.000 0.532 168 K N -0.676 119.719 120.400 -0.008 0.000 2.399 168 K HA 0.116 4.436 4.320 0.000 0.000 0.196 168 K C 0.863 177.458 176.600 -0.009 0.000 1.103 168 K CA 0.440 56.722 56.287 -0.008 0.000 0.986 168 K CB 1.543 34.038 32.500 -0.009 0.000 0.952 168 K HN 0.149 nan 8.250 nan 0.000 0.541 169 V N -2.981 116.927 119.914 -0.011 0.000 3.261 169 V HA 0.437 4.557 4.120 0.000 0.000 0.330 169 V C 0.261 176.348 176.094 -0.012 0.000 1.461 169 V CA -0.204 62.090 62.300 -0.011 0.000 1.127 169 V CB 0.090 31.905 31.823 -0.014 0.000 1.044 169 V HN 0.216 nan 8.190 nan 0.000 0.499 170 G N 2.544 111.337 108.800 -0.010 0.000 2.750 170 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 170 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 170 G C 0.268 175.161 174.900 -0.012 0.000 1.395 170 G CA 0.001 45.095 45.100 -0.010 0.000 0.918 170 G HN 0.776 nan 8.290 nan 0.000 0.594 171 K N 0.381 120.775 120.400 -0.011 0.000 2.589 171 K HA -0.035 4.285 4.320 0.000 0.000 0.195 171 K C 0.646 177.237 176.600 -0.015 0.000 1.040 171 K CA 1.406 57.685 56.287 -0.013 0.000 0.950 171 K CB 0.369 32.863 32.500 -0.009 0.000 0.781 171 K HN 0.524 nan 8.250 nan 0.000 0.486 172 E N 1.084 121.276 120.200 -0.014 0.000 2.624 172 E HA 0.123 4.473 4.350 0.000 0.000 0.210 172 E C 0.440 177.030 176.600 -0.017 0.000 0.997 172 E CA -0.093 56.298 56.400 -0.014 0.000 0.999 172 E CB 1.161 30.855 29.700 -0.010 0.000 1.040 172 E HN 0.412 nan 8.360 nan 0.000 0.469 173 G N 0.408 109.195 108.800 -0.020 0.000 2.642 173 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 173 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 173 G C -0.065 174.817 174.900 -0.031 0.000 1.345 173 G CA -0.433 44.654 45.100 -0.022 0.000 1.043 173 G HN -0.034 nan 8.290 nan 0.000 0.528 174 V N 0.004 119.899 119.914 -0.031 0.000 2.509 174 V HA 0.583 4.703 4.120 0.000 0.000 0.284 174 V C -0.114 175.955 176.094 -0.042 0.000 1.047 174 V CA -0.366 61.910 62.300 -0.041 0.000 0.952 174 V CB 0.928 32.729 31.823 -0.037 0.000 0.988 174 V HN 0.485 nan 8.190 nan 0.000 0.469 175 I N 3.032 123.570 120.570 -0.054 0.000 2.571 175 I HA 0.514 4.684 4.170 0.000 0.000 0.289 175 I C -0.401 175.684 176.117 -0.052 0.000 1.115 175 I CA -0.148 61.123 61.300 -0.049 0.000 1.045 175 I CB 2.497 40.466 38.000 -0.051 0.000 1.238 175 I HN 0.620 nan 8.210 nan 0.000 0.424 176 T N 4.561 119.092 114.554 -0.038 0.000 2.907 176 T HA 0.600 4.950 4.350 0.000 0.000 0.292 176 T C -0.504 174.183 174.700 -0.020 0.000 1.043 176 T CA -0.722 61.359 62.100 -0.032 0.000 1.003 176 T CB 2.487 71.337 68.868 -0.030 0.000 1.084 176 T HN 0.382 nan 8.240 nan 0.000 0.483 177 V N 0.086 119.993 119.914 -0.012 0.000 2.378 177 V HA 0.641 4.761 4.120 0.000 0.000 0.288 177 V C -0.180 175.913 176.094 -0.002 0.000 1.016 177 V CA -0.820 61.478 62.300 -0.005 0.000 0.840 177 V CB 1.003 32.828 31.823 0.004 0.000 0.994 177 V HN 0.863 nan 8.190 nan 0.000 0.431 178 E N 2.554 122.751 120.200 -0.004 0.000 2.961 178 E HA 0.422 4.772 4.350 0.000 0.000 0.254 178 E C -0.927 175.673 176.600 -0.000 0.000 1.192 178 E CA -0.933 55.465 56.400 -0.003 0.000 1.069 178 E CB 0.830 30.526 29.700 -0.007 0.000 1.338 178 E HN 0.763 nan 8.360 nan 0.000 0.596 179 D N -0.107 120.293 120.400 -0.001 0.000 2.277 179 D HA 0.278 4.918 4.640 0.000 0.000 0.250 179 D C -0.127 176.173 176.300 -0.001 0.000 1.032 179 D CA -0.212 53.788 54.000 0.001 0.000 0.947 179 D CB 1.470 42.271 40.800 0.001 0.000 1.159 179 D HN 0.440 nan 8.370 nan 0.000 0.460 180 G N -0.906 107.895 108.800 0.000 0.000 2.539 180 G HA2 0.284 4.244 3.960 0.000 0.000 0.258 180 G HA3 0.284 4.244 3.960 0.000 0.000 0.258 180 G C 0.832 175.731 174.900 -0.001 0.000 1.202 180 G CA -0.307 44.793 45.100 -0.000 0.000 0.851 180 G HN 0.450 nan 8.290 nan 0.000 0.556 181 T N -2.789 111.764 114.554 -0.002 0.000 3.069 181 T HA 0.472 4.822 4.350 0.000 0.000 0.252 181 T C 0.965 175.664 174.700 -0.001 0.000 1.053 181 T CA 0.514 62.613 62.100 -0.002 0.000 0.964 181 T CB 0.341 69.208 68.868 -0.003 0.000 1.005 181 T HN 2.008 nan 8.240 nan 0.000 0.532 182 G N 2.013 110.812 108.800 -0.001 0.000 2.421 182 G HA2 0.306 4.266 3.960 0.000 0.000 0.360 182 G HA3 0.306 4.266 3.960 0.000 0.000 0.360 182 G C -0.574 174.325 174.900 -0.000 0.000 1.219 182 G CA -0.618 44.481 45.100 -0.000 0.000 1.257 182 G HN 0.621 nan 8.290 nan 0.000 0.609 183 L N 0.008 121.231 121.223 0.000 0.000 0.611 183 L HA -0.186 4.154 4.340 0.000 0.000 0.356 183 L C 0.478 177.348 176.870 -0.000 0.000 1.007 183 L CA 2.338 57.178 54.840 0.000 0.000 1.222 183 L CB -0.312 41.747 42.059 0.000 0.000 0.016 183 L HN 1.793 nan 8.230 nan 0.000 0.101 184 Q N 1.553 121.353 119.800 -0.000 0.000 2.667 184 Q HA -0.123 4.217 4.340 0.000 0.000 0.210 184 Q C -0.614 175.386 176.000 -0.001 0.000 1.417 184 Q CA 1.032 56.834 55.803 -0.001 0.000 0.607 184 Q CB -0.583 28.154 28.738 -0.001 0.000 0.739 184 Q HN 0.600 nan 8.270 nan 0.000 0.315 185 D N 3.360 123.759 120.400 -0.001 0.000 2.455 185 D HA 0.041 4.681 4.640 0.000 0.000 0.241 185 D C 0.300 176.599 176.300 -0.002 0.000 1.138 185 D CA 0.753 54.752 54.000 -0.001 0.000 0.877 185 D CB 0.728 41.527 40.800 -0.001 0.000 1.187 185 D HN 0.308 nan 8.370 nan 0.000 0.451 186 E N 0.309 120.507 120.200 -0.003 0.000 2.244 186 E HA 0.597 4.947 4.350 0.000 0.000 0.266 186 E C -0.911 175.686 176.600 -0.005 0.000 0.914 186 E CA -0.992 55.406 56.400 -0.004 0.000 0.794 186 E CB 2.283 31.981 29.700 -0.004 0.000 1.210 186 E HN 0.127 nan 8.360 nan 0.000 0.414 187 L N 2.742 123.962 121.223 -0.005 0.000 2.543 187 L HA 0.415 4.755 4.340 0.000 0.000 0.265 187 L C -2.208 174.658 176.870 -0.007 0.000 0.945 187 L CA -0.270 54.566 54.840 -0.006 0.000 0.869 187 L CB 1.788 43.844 42.059 -0.006 0.000 1.294 187 L HN 0.600 nan 8.230 nan 0.000 0.405 188 D N 3.511 123.907 120.400 -0.008 0.000 2.623 188 D HA 0.436 5.076 4.640 0.000 0.000 0.241 188 D C -1.321 174.974 176.300 -0.009 0.000 1.241 188 D CA -0.418 53.578 54.000 -0.008 0.000 0.788 188 D CB 2.075 42.870 40.800 -0.007 0.000 1.413 188 D HN 0.310 nan 8.370 nan 0.000 0.429 189 V N 0.247 120.156 119.914 -0.008 0.000 2.472 189 V HA 0.591 4.711 4.120 0.000 0.000 0.290 189 V C 0.356 176.445 176.094 -0.008 0.000 1.037 189 V CA -0.640 61.654 62.300 -0.009 0.000 0.908 189 V CB 1.318 33.136 31.823 -0.008 0.000 0.985 189 V HN 0.605 nan 8.190 nan 0.000 0.454 190 V N 1.195 121.103 119.914 -0.009 0.000 2.962 190 V HA 0.647 4.767 4.120 0.000 0.000 0.313 190 V C -0.343 175.747 176.094 -0.007 0.000 1.099 190 V CA -1.019 61.276 62.300 -0.008 0.000 0.971 190 V CB 2.158 33.974 31.823 -0.010 0.000 1.028 190 V HN 0.715 nan 8.190 nan 0.000 0.430 191 E N 2.469 122.666 120.200 -0.004 0.000 2.341 191 E HA 0.468 4.818 4.350 0.000 0.000 0.256 191 E C 0.357 176.958 176.600 0.001 0.000 1.125 191 E CA 0.840 57.239 56.400 -0.000 0.000 0.939 191 E CB 0.776 30.477 29.700 0.002 0.000 0.991 191 E HN 1.099 nan 8.360 nan 0.000 0.458 192 G N 1.687 110.488 108.800 0.003 0.000 2.911 192 G HA2 0.746 4.706 3.960 0.000 0.000 0.299 192 G HA3 0.746 4.706 3.960 0.000 0.000 0.299 192 G C -0.921 173.989 174.900 0.015 0.000 1.283 192 G CA -0.544 44.558 45.100 0.005 0.000 0.805 192 G HN 0.418 nan 8.290 nan 0.000 0.548 193 M N -0.906 118.703 119.600 0.015 0.000 2.956 193 M HA 0.522 5.003 4.480 0.000 0.000 0.272 193 M C -2.474 173.827 176.300 0.002 0.000 1.132 193 M CA -0.620 54.703 55.300 0.039 0.000 0.805 193 M CB 2.342 35.002 32.600 0.099 0.000 1.639 193 M HN 0.641 nan 8.290 nan 0.000 0.520 194 Q N 2.708 122.519 119.800 0.019 0.000 2.280 194 Q HA 0.547 4.887 4.340 0.000 0.000 0.259 194 Q C -2.251 173.753 176.000 0.006 0.000 0.964 194 Q CA -0.526 55.217 55.803 -0.099 0.000 0.844 194 Q CB 1.846 30.525 28.738 -0.098 0.000 1.334 194 Q HN 0.582 nan 8.270 nan 0.000 0.423 195 F N -0.018 119.924 119.950 -0.013 0.000 2.598 195 F HA 0.550 5.077 4.527 0.000 0.000 0.327 195 F C 0.118 175.912 175.800 -0.011 0.000 1.057 195 F CA -1.135 56.859 58.000 -0.009 0.000 0.957 195 F CB 0.969 39.967 39.000 -0.003 0.000 1.278 195 F HN 0.287 nan 8.300 nan 0.000 0.484 196 D N 2.356 122.893 120.400 0.227 0.000 3.032 196 D HA 0.094 4.734 4.640 0.000 0.000 0.241 196 D C -0.172 176.212 176.300 0.140 0.000 1.196 196 D CA 0.325 54.396 54.000 0.118 0.000 0.927 196 D CB -0.038 40.816 40.800 0.090 0.000 1.129 196 D HN 0.239 nan 8.370 nan 0.000 0.458 197 R N -0.005 120.606 120.500 0.185 0.000 2.670 197 R HA 0.592 4.932 4.340 0.000 0.000 0.289 197 R C 0.382 176.693 176.300 0.018 0.000 0.965 197 R CA -0.709 55.490 56.100 0.165 0.000 0.899 197 R CB 2.177 32.693 30.300 0.361 0.000 1.173 197 R HN 0.098 nan 8.270 nan 0.000 0.456 198 G N 0.895 109.672 108.800 -0.038 0.000 2.667 198 G HA2 0.451 4.411 3.960 0.000 0.000 0.310 198 G HA3 0.451 4.411 3.960 0.000 0.000 0.310 198 G C -0.755 174.104 174.900 -0.069 0.000 1.259 198 G CA -0.560 44.430 45.100 -0.183 0.000 1.019 198 G HN 0.434 nan 8.290 nan 0.000 0.496 199 Y N -0.835 119.488 120.300 0.038 0.000 2.550 199 Y HA 0.283 4.833 4.550 0.000 0.000 0.343 199 Y C 1.358 177.322 175.900 0.107 0.000 1.245 199 Y CA -1.066 57.068 58.100 0.057 0.000 1.462 199 Y CB 0.193 38.725 38.460 0.120 0.000 1.340 199 Y HN 0.212 nan 8.280 nan 0.000 0.604 200 L N 1.228 122.696 121.223 0.409 0.000 2.240 200 L HA 0.050 4.390 4.340 0.000 0.000 0.211 200 L C 0.525 177.603 176.870 0.347 0.000 1.106 200 L CA 1.198 56.240 54.840 0.337 0.000 0.793 200 L CB -0.451 41.776 42.059 0.281 0.000 0.927 200 L HN 0.839 nan 8.230 nan 0.000 0.446 201 S N -3.100 112.827 115.700 0.379 0.000 2.547 201 S HA 0.491 4.961 4.470 0.000 0.000 0.270 201 S C -2.745 171.694 174.600 -0.269 0.000 1.150 201 S CA -1.208 57.031 58.200 0.066 0.000 0.850 201 S CB 2.081 65.301 63.200 0.034 0.000 1.118 201 S HN -0.285 nan 8.310 nan 0.000 0.461 202 P HA 0.212 nan 4.420 nan 0.000 0.317 202 P C 0.252 177.230 177.300 -0.536 0.000 1.427 202 P CA 0.545 63.153 63.100 -0.821 0.000 0.820 202 P CB -0.157 31.070 31.700 -0.788 0.000 1.894 203 Y N -4.520 115.603 120.300 -0.294 0.000 2.843 203 Y HA -0.314 4.236 4.550 0.000 0.000 0.492 203 Y C 1.963 177.738 175.900 -0.208 0.000 1.055 203 Y CA 1.473 59.413 58.100 -0.267 0.000 2.997 203 Y CB -3.170 35.077 38.460 -0.355 0.000 0.837 203 Y HN 0.079 nan 8.280 nan 0.000 0.553 204 F N 0.453 120.415 119.950 0.019 0.000 2.236 204 F HA -0.124 4.403 4.527 0.000 0.000 0.302 204 F C 1.506 177.309 175.800 0.004 0.000 1.073 204 F CA 0.981 58.991 58.000 0.016 0.000 1.336 204 F CB -0.756 38.250 39.000 0.009 0.000 1.040 204 F HN -0.011 nan 8.300 nan 0.000 0.507 205 I N 2.509 123.152 120.570 0.121 0.000 3.045 205 I HA -0.228 3.942 4.170 0.000 0.000 0.306 205 I C 0.757 176.922 176.117 0.079 0.000 1.232 205 I CA 0.534 61.877 61.300 0.073 0.000 1.415 205 I CB -0.126 37.867 38.000 -0.013 0.000 1.364 205 I HN 0.241 nan 8.210 nan 0.000 0.538 206 N N 4.859 123.609 118.700 0.083 0.000 2.184 206 N HA 0.069 4.809 4.740 0.000 0.000 0.206 206 N C -0.014 175.527 175.510 0.051 0.000 1.151 206 N CA -0.124 52.966 53.050 0.067 0.000 0.878 206 N CB 0.475 39.004 38.487 0.070 0.000 1.014 206 N HN 0.485 nan 8.380 nan 0.000 0.512 207 K N 1.149 121.580 120.400 0.052 0.000 2.842 207 K HA 0.245 4.565 4.320 0.000 0.000 0.176 207 K C -2.148 174.476 176.600 0.040 0.000 1.080 207 K CA -1.558 54.754 56.287 0.042 0.000 0.954 207 K CB 1.868 34.393 32.500 0.042 0.000 1.203 207 K HN 0.001 nan 8.250 nan 0.000 0.611 208 P HA -0.177 nan 4.420 nan 0.000 0.231 208 P C 0.208 177.520 177.300 0.021 0.000 1.154 208 P CA 1.105 64.220 63.100 0.025 0.000 0.762 208 P CB 0.502 32.214 31.700 0.019 0.000 0.790 209 E N -0.165 120.048 120.200 0.023 0.000 2.021 209 E HA -0.074 4.276 4.350 0.000 0.000 0.189 209 E C 2.063 178.672 176.600 0.016 0.000 0.980 209 E CA 1.687 58.097 56.400 0.016 0.000 0.803 209 E CB -0.910 28.799 29.700 0.016 0.000 0.766 209 E HN 0.200 nan 8.360 nan 0.000 0.449 210 T N -1.283 113.286 114.554 0.025 0.000 2.942 210 T HA 0.113 4.463 4.350 0.000 0.000 0.265 210 T C 1.352 176.076 174.700 0.040 0.000 1.062 210 T CA 0.898 63.015 62.100 0.028 0.000 1.139 210 T CB 0.023 68.915 68.868 0.040 0.000 0.883 210 T HN 0.418 nan 8.240 nan 0.000 0.468 211 G N 1.093 109.925 108.800 0.054 0.000 2.130 211 G HA2 0.104 4.064 3.960 0.000 0.000 0.216 211 G HA3 0.104 4.064 3.960 0.000 0.000 0.216 211 G C 0.037 175.026 174.900 0.148 0.000 0.999 211 G CA -0.051 45.096 45.100 0.080 0.000 0.686 211 G HN 0.909 nan 8.290 nan 0.000 0.515 212 A N -1.537 121.360 122.820 0.127 0.000 2.475 212 A HA 0.989 5.309 4.320 0.000 0.000 0.281 212 A C -0.247 177.419 177.584 0.138 0.000 1.263 212 A CA -0.135 52.003 52.037 0.168 0.000 0.776 212 A CB 1.636 20.701 19.000 0.109 0.000 1.347 212 A HN 1.244 nan 8.150 nan 0.000 0.443 213 V N 0.207 120.205 119.914 0.141 0.000 2.769 213 V HA 0.672 4.792 4.120 0.000 0.000 0.312 213 V C -0.288 175.843 176.094 0.063 0.000 1.058 213 V CA -0.426 61.940 62.300 0.109 0.000 0.952 213 V CB 1.636 33.537 31.823 0.129 0.000 1.019 213 V HN 0.912 nan 8.190 nan 0.000 0.445 214 E N 2.660 122.890 120.200 0.051 0.000 2.291 214 E HA 0.613 4.963 4.350 0.000 0.000 0.276 214 E C -2.038 174.576 176.600 0.024 0.000 0.896 214 E CA -0.539 55.877 56.400 0.028 0.000 0.774 214 E CB 1.708 31.423 29.700 0.025 0.000 1.227 214 E HN 0.622 nan 8.360 nan 0.000 0.413 215 L N 3.406 124.635 121.223 0.010 0.000 2.381 215 L HA 0.518 4.858 4.340 0.000 0.000 0.274 215 L C -0.442 176.421 176.870 -0.012 0.000 0.988 215 L CA -0.875 53.969 54.840 0.006 0.000 0.824 215 L CB 2.011 44.074 42.059 0.007 0.000 1.263 215 L HN 0.479 nan 8.230 nan 0.000 0.410 216 E N 1.520 121.710 120.200 -0.016 0.000 2.156 216 E HA 0.299 4.649 4.350 0.000 0.000 0.279 216 E C -0.163 176.401 176.600 -0.060 0.000 0.965 216 E CA -0.525 55.856 56.400 -0.032 0.000 0.789 216 E CB 1.547 31.234 29.700 -0.022 0.000 1.098 216 E HN 0.635 nan 8.360 nan 0.000 0.397 217 S N 1.747 117.397 115.700 -0.082 0.000 3.614 217 S HA -0.123 4.347 4.470 0.000 0.000 0.360 217 S C -2.035 172.433 174.600 -0.220 0.000 1.023 217 S CA 0.399 58.514 58.200 -0.141 0.000 1.114 217 S CB -1.334 61.787 63.200 -0.132 0.000 0.907 217 S HN 0.517 nan 8.310 nan 0.000 0.470 218 P HA 0.554 nan 4.420 nan 0.000 0.279 218 P C -0.126 177.041 177.300 -0.221 0.000 1.276 218 P CA -0.602 62.407 63.100 -0.151 0.000 0.801 218 P CB 0.544 32.224 31.700 -0.033 0.000 1.127 219 F N -0.513 119.444 119.950 0.011 0.000 2.432 219 F HA 0.480 5.007 4.527 0.000 0.000 0.329 219 F C 0.734 176.541 175.800 0.012 0.000 1.076 219 F CA -0.461 57.546 58.000 0.012 0.000 1.018 219 F CB 0.906 39.913 39.000 0.012 0.000 1.201 219 F HN 0.047 nan 8.300 nan 0.000 0.489 220 I N 3.121 123.833 120.570 0.237 0.000 2.569 220 I HA 0.387 4.557 4.170 0.000 0.000 0.296 220 I C -1.433 174.747 176.117 0.105 0.000 1.028 220 I CA -1.114 60.266 61.300 0.133 0.000 1.082 220 I CB 2.087 40.148 38.000 0.100 0.000 1.264 220 I HN 0.233 nan 8.210 nan 0.000 0.429 221 L N 6.903 128.168 121.223 0.071 0.000 2.280 221 L HA 0.526 4.866 4.340 0.000 0.000 0.287 221 L C -1.088 175.801 176.870 0.033 0.000 1.023 221 L CA -0.182 54.684 54.840 0.043 0.000 0.819 221 L CB 0.967 43.045 42.059 0.032 0.000 1.212 221 L HN 0.476 nan 8.230 nan 0.000 0.420 222 L N 6.156 127.393 121.223 0.024 0.000 2.301 222 L HA 0.796 5.136 4.340 0.000 0.000 0.278 222 L C -0.291 176.581 176.870 0.004 0.000 1.022 222 L CA -0.429 54.418 54.840 0.011 0.000 0.854 222 L CB 1.185 43.250 42.059 0.010 0.000 1.226 222 L HN 0.778 nan 8.230 nan 0.000 0.429 223 A N 1.823 124.644 122.820 0.002 0.000 2.381 223 A HA 0.451 4.771 4.320 0.000 0.000 0.299 223 A C -1.073 176.510 177.584 -0.001 0.000 1.049 223 A CA -0.583 51.455 52.037 0.001 0.000 0.715 223 A CB 1.493 20.496 19.000 0.005 0.000 1.222 223 A HN 0.639 nan 8.150 nan 0.000 0.428 224 D N 2.463 122.861 120.400 -0.003 0.000 2.422 224 D HA 0.489 5.129 4.640 0.000 0.000 0.227 224 D C -0.057 176.246 176.300 0.004 0.000 1.190 224 D CA 0.399 54.397 54.000 -0.003 0.000 0.905 224 D CB -0.278 40.517 40.800 -0.007 0.000 1.034 224 D HN 0.702 nan 8.370 nan 0.000 0.507 225 K N 0.733 121.138 120.400 0.008 0.000 3.663 225 K HA 0.134 4.454 4.320 0.000 0.000 0.413 225 K C -1.403 175.208 176.600 0.018 0.000 1.089 225 K CA -1.130 55.165 56.287 0.013 0.000 0.860 225 K CB 0.256 32.763 32.500 0.012 0.000 1.492 225 K HN 0.024 nan 8.250 nan 0.000 0.517 226 K N 0.832 121.245 120.400 0.021 0.000 2.098 226 K HA 0.519 4.839 4.320 0.000 0.000 0.261 226 K C -0.511 176.104 176.600 0.025 0.000 0.987 226 K CA -0.640 55.662 56.287 0.025 0.000 0.916 226 K CB 0.895 33.411 32.500 0.026 0.000 1.039 226 K HN 0.379 nan 8.250 nan 0.000 0.455 227 I N 1.644 122.232 120.570 0.031 0.000 2.439 227 I HA 0.100 4.270 4.170 0.000 0.000 0.283 227 I C 0.147 176.285 176.117 0.035 0.000 1.023 227 I CA -0.106 61.212 61.300 0.031 0.000 1.100 227 I CB 1.922 39.942 38.000 0.034 0.000 1.238 227 I HN 0.623 nan 8.210 nan 0.000 0.445 228 S N 2.817 118.535 115.700 0.030 0.000 2.807 228 S HA 0.172 4.642 4.470 0.000 0.000 0.247 228 S C 0.725 175.341 174.600 0.027 0.000 1.078 228 S CA -0.125 58.093 58.200 0.030 0.000 0.867 228 S CB 0.281 63.496 63.200 0.026 0.000 0.797 228 S HN 0.575 nan 8.310 nan 0.000 0.515 229 N N 2.931 121.644 118.700 0.022 0.000 2.402 229 N HA 0.180 4.920 4.740 0.000 0.000 0.259 229 N C 0.683 176.205 175.510 0.020 0.000 1.167 229 N CA 0.025 53.087 53.050 0.019 0.000 0.949 229 N CB 0.817 39.313 38.487 0.014 0.000 1.212 229 N HN 0.340 nan 8.380 nan 0.000 0.493 230 I N 3.250 123.833 120.570 0.021 0.000 2.423 230 I HA -0.296 3.874 4.170 0.000 0.000 0.254 230 I C 1.899 178.026 176.117 0.017 0.000 1.151 230 I CA 1.182 62.495 61.300 0.023 0.000 1.421 230 I CB 0.202 38.216 38.000 0.023 0.000 1.079 230 I HN 0.429 nan 8.210 nan 0.000 0.431 231 R N 0.828 121.336 120.500 0.013 0.000 2.119 231 R HA -0.242 4.098 4.340 0.000 0.000 0.246 231 R C 1.937 178.241 176.300 0.007 0.000 1.146 231 R CA 2.158 58.263 56.100 0.009 0.000 0.962 231 R CB -0.478 29.827 30.300 0.007 0.000 0.863 231 R HN 0.576 nan 8.270 nan 0.000 0.442 232 E N -0.190 120.015 120.200 0.009 0.000 2.265 232 E HA -0.167 4.183 4.350 0.000 0.000 0.196 232 E C 1.898 178.501 176.600 0.005 0.000 0.996 232 E CA 0.832 57.236 56.400 0.007 0.000 0.832 232 E CB 0.030 29.735 29.700 0.009 0.000 0.756 232 E HN 0.268 nan 8.360 nan 0.000 0.491 233 M N 0.211 119.817 119.600 0.009 0.000 2.115 233 M HA -0.050 4.430 4.480 0.000 0.000 0.261 233 M C 2.399 178.700 176.300 0.002 0.000 1.079 233 M CA 1.096 56.401 55.300 0.008 0.000 1.143 233 M CB -1.049 31.562 32.600 0.019 0.000 1.332 233 M HN 0.139 nan 8.290 nan 0.000 0.421 234 L N 0.621 121.846 121.223 0.004 0.000 2.143 234 L HA -0.283 4.057 4.340 0.000 0.000 0.231 234 L C -0.439 176.426 176.870 -0.009 0.000 1.106 234 L CA 2.071 56.911 54.840 -0.000 0.000 0.827 234 L CB -2.863 39.197 42.059 0.001 0.000 0.915 234 L HN 0.219 nan 8.230 nan 0.000 0.448 235 P HA -0.112 nan 4.420 nan 0.000 0.226 235 P C 1.379 178.660 177.300 -0.031 0.000 1.146 235 P CA 1.379 64.468 63.100 -0.019 0.000 0.773 235 P CB 0.200 31.891 31.700 -0.016 0.000 0.772 236 V N -1.338 118.557 119.914 -0.032 0.000 3.359 236 V HA 0.070 4.190 4.120 0.000 0.000 0.245 236 V C 2.448 178.513 176.094 -0.048 0.000 1.247 236 V CA 0.238 62.507 62.300 -0.052 0.000 1.145 236 V CB -0.501 31.293 31.823 -0.047 0.000 0.906 236 V HN -0.043 nan 8.190 nan 0.000 0.464 237 L N 0.270 121.480 121.223 -0.021 0.000 2.456 237 L HA -0.068 4.272 4.340 0.000 0.000 0.224 237 L C 2.225 179.090 176.870 -0.008 0.000 1.148 237 L CA 1.465 56.302 54.840 -0.006 0.000 0.825 237 L CB -0.178 41.887 42.059 0.011 0.000 0.937 237 L HN 0.466 nan 8.230 nan 0.000 0.450 238 E N -0.476 119.713 120.200 -0.018 0.000 2.251 238 E HA 0.040 4.390 4.350 0.000 0.000 0.194 238 E C 2.127 178.710 176.600 -0.030 0.000 0.964 238 E CA 0.618 57.009 56.400 -0.015 0.000 0.868 238 E CB 0.142 29.835 29.700 -0.012 0.000 0.828 238 E HN 0.387 nan 8.360 nan 0.000 0.481 239 A N 0.966 123.754 122.820 -0.055 0.000 2.168 239 A HA -0.021 4.299 4.320 0.000 0.000 0.215 239 A C 1.988 179.502 177.584 -0.118 0.000 1.152 239 A CA 0.654 52.642 52.037 -0.082 0.000 0.716 239 A CB 0.086 19.023 19.000 -0.106 0.000 0.794 239 A HN 0.078 nan 8.150 nan 0.000 0.465 240 V N -1.252 118.604 119.914 -0.096 0.000 3.621 240 V HA 0.140 4.260 4.120 0.000 0.000 0.285 240 V C 2.325 178.433 176.094 0.022 0.000 1.346 240 V CA 0.835 63.091 62.300 -0.074 0.000 1.104 240 V CB 0.034 31.817 31.823 -0.066 0.000 0.913 240 V HN 0.534 nan 8.190 nan 0.000 0.432 241 A N -0.277 122.551 122.820 0.013 0.000 1.975 241 A HA 0.080 4.400 4.320 0.000 0.000 0.215 241 A C 1.450 179.057 177.584 0.038 0.000 1.170 241 A CA 0.715 52.770 52.037 0.030 0.000 0.656 241 A CB 0.021 19.032 19.000 0.018 0.000 0.821 241 A HN 0.453 nan 8.150 nan 0.000 0.449 242 K N -2.144 118.272 120.400 0.027 0.000 2.118 242 K HA 0.427 4.747 4.320 0.000 0.000 0.240 242 K C 1.079 177.722 176.600 0.073 0.000 1.035 242 K CA 0.301 56.609 56.287 0.035 0.000 0.899 242 K CB 0.290 32.799 32.500 0.016 0.000 1.085 242 K HN 0.600 nan 8.250 nan 0.000 0.498 243 A N 0.278 123.147 122.820 0.082 0.000 4.115 243 A HA -0.243 4.077 4.320 0.000 0.000 0.268 243 A C 1.203 178.861 177.584 0.124 0.000 0.917 243 A CA 1.807 53.920 52.037 0.126 0.000 1.090 243 A CB -2.441 16.695 19.000 0.227 0.000 1.067 243 A HN 1.386 nan 8.150 nan 0.000 0.828 244 G N -1.260 107.602 108.800 0.104 0.000 2.321 244 G HA2 -0.314 3.646 3.960 0.000 0.000 0.287 244 G HA3 -0.314 3.646 3.960 0.000 0.000 0.287 244 G C -0.014 174.942 174.900 0.093 0.000 1.018 244 G CA 1.511 46.662 45.100 0.085 0.000 0.855 244 G HN 1.162 nan 8.290 nan 0.000 0.507 245 K N 0.718 121.210 120.400 0.155 0.000 2.207 245 K HA 0.517 4.837 4.320 0.000 0.000 0.255 245 K C -1.996 174.705 176.600 0.169 0.000 0.941 245 K CA -1.998 54.362 56.287 0.120 0.000 0.825 245 K CB 2.346 34.864 32.500 0.030 0.000 1.119 245 K HN 0.068 nan 8.250 nan 0.000 0.430 246 P HA 0.115 nan 4.420 nan 0.000 0.274 246 P C -1.118 176.274 177.300 0.153 0.000 1.260 246 P CA -0.518 62.647 63.100 0.108 0.000 0.793 246 P CB 0.637 32.377 31.700 0.066 0.000 1.048 247 L N 0.207 121.504 121.223 0.124 0.000 2.401 247 L HA 0.563 4.903 4.340 0.000 0.000 0.266 247 L C -1.434 175.475 176.870 0.065 0.000 0.991 247 L CA -1.036 53.882 54.840 0.131 0.000 0.818 247 L CB 1.702 43.834 42.059 0.120 0.000 1.321 247 L HN 0.172 nan 8.230 nan 0.000 0.413 248 L N 5.147 126.409 121.223 0.065 0.000 2.322 248 L HA 0.661 5.001 4.340 0.000 0.000 0.281 248 L C -1.211 175.676 176.870 0.028 0.000 1.014 248 L CA -0.224 54.629 54.840 0.022 0.000 0.815 248 L CB 1.416 43.495 42.059 0.033 0.000 1.247 248 L HN 0.428 nan 8.230 nan 0.000 0.421 249 I N 6.825 127.392 120.570 -0.004 0.000 2.362 249 I HA 0.381 4.551 4.170 0.000 0.000 0.289 249 I C -0.382 175.750 176.117 0.025 0.000 0.994 249 I CA -0.290 61.018 61.300 0.012 0.000 1.158 249 I CB 1.249 39.252 38.000 0.005 0.000 1.315 249 I HN 0.533 nan 8.210 nan 0.000 0.451 250 I N 5.725 126.316 120.570 0.035 0.000 2.448 250 I HA 0.675 4.845 4.170 0.000 0.000 0.281 250 I C -0.039 176.084 176.117 0.009 0.000 1.027 250 I CA -0.241 61.077 61.300 0.031 0.000 1.111 250 I CB 1.774 39.793 38.000 0.032 0.000 1.236 250 I HN 0.708 nan 8.210 nan 0.000 0.452 251 A N 4.321 127.146 122.820 0.010 0.000 2.588 251 A HA 0.426 4.746 4.320 0.000 0.000 0.290 251 A C 0.617 178.206 177.584 0.010 0.000 1.136 251 A CA -0.539 51.502 52.037 0.007 0.000 0.681 251 A CB 1.414 20.424 19.000 0.017 0.000 1.282 251 A HN 0.711 nan 8.150 nan 0.000 0.421 252 E N -0.573 119.634 120.200 0.012 0.000 2.147 252 E HA -0.151 4.199 4.350 0.000 0.000 0.199 252 E C 0.113 176.731 176.600 0.030 0.000 1.005 252 E CA 2.127 58.538 56.400 0.020 0.000 0.810 252 E CB 0.073 29.787 29.700 0.023 0.000 0.736 252 E HN 0.640 nan 8.360 nan 0.000 0.460 253 D N -3.092 117.329 120.400 0.034 0.000 2.940 253 D HA 0.118 4.758 4.640 0.000 0.000 0.304 253 D C -2.078 174.251 176.300 0.048 0.000 1.255 253 D CA -0.383 53.644 54.000 0.044 0.000 0.734 253 D CB 1.053 41.879 40.800 0.044 0.000 1.261 253 D HN -0.135 nan 8.370 nan 0.000 0.436 254 V N 1.531 121.482 119.914 0.061 0.000 2.567 254 V HA 0.425 4.545 4.120 0.000 0.000 0.298 254 V C -0.563 175.574 176.094 0.071 0.000 1.047 254 V CA -0.683 61.657 62.300 0.067 0.000 0.880 254 V CB 1.597 33.471 31.823 0.085 0.000 1.009 254 V HN 0.443 nan 8.190 nan 0.000 0.429 255 E N 2.405 122.639 120.200 0.057 0.000 2.250 255 E HA 0.464 4.814 4.350 0.000 0.000 0.269 255 E C 1.416 178.047 176.600 0.051 0.000 1.018 255 E CA -0.138 56.293 56.400 0.052 0.000 0.873 255 E CB 1.664 31.388 29.700 0.040 0.000 1.134 255 E HN 0.780 nan 8.360 nan 0.000 0.403 256 G N 1.703 110.531 108.800 0.047 0.000 3.437 256 G HA2 -0.418 3.542 3.960 0.000 0.000 0.238 256 G HA3 -0.418 3.542 3.960 0.000 0.000 0.238 256 G C 1.213 176.134 174.900 0.036 0.000 1.054 256 G CA 1.665 46.789 45.100 0.040 0.000 0.704 256 G HN 0.540 nan 8.290 nan 0.000 0.713 257 E N 0.697 120.917 120.200 0.034 0.000 2.002 257 E HA 0.148 4.498 4.350 0.000 0.000 0.196 257 E C 2.931 179.552 176.600 0.036 0.000 0.974 257 E CA 0.924 57.342 56.400 0.029 0.000 0.853 257 E CB -0.853 28.862 29.700 0.025 0.000 0.808 257 E HN 0.327 nan 8.360 nan 0.000 0.492 258 A N 1.025 123.870 122.820 0.041 0.000 2.234 258 A HA -0.144 4.176 4.320 0.000 0.000 0.216 258 A C 2.067 179.695 177.584 0.073 0.000 1.167 258 A CA 1.133 53.200 52.037 0.050 0.000 0.698 258 A CB -0.470 18.559 19.000 0.049 0.000 0.779 258 A HN 0.327 nan 8.150 nan 0.000 0.475 259 L N -0.592 120.677 121.223 0.077 0.000 2.056 259 L HA 0.208 4.548 4.340 0.000 0.000 0.202 259 L C 2.514 179.431 176.870 0.079 0.000 1.086 259 L CA 2.110 57.015 54.840 0.109 0.000 0.758 259 L CB -1.017 41.105 42.059 0.105 0.000 0.912 259 L HN 0.224 nan 8.230 nan 0.000 0.446 260 A N -1.670 121.177 122.820 0.045 0.000 2.234 260 A HA -0.134 4.186 4.320 0.000 0.000 0.216 260 A C 2.055 179.637 177.584 -0.003 0.000 1.167 260 A CA 1.890 53.933 52.037 0.010 0.000 0.698 260 A CB -1.069 17.935 19.000 0.006 0.000 0.779 260 A HN 0.602 nan 8.150 nan 0.000 0.475 261 T N -0.117 114.450 114.554 0.022 0.000 2.814 261 T HA 0.057 4.407 4.350 0.000 0.000 0.254 261 T C 1.756 176.473 174.700 0.027 0.000 1.037 261 T CA 1.163 63.275 62.100 0.019 0.000 1.143 261 T CB -0.237 68.650 68.868 0.031 0.000 0.866 261 T HN 0.412 nan 8.240 nan 0.000 0.431 262 L N 1.105 122.370 121.223 0.070 0.000 2.156 262 L HA 0.002 4.342 4.340 0.000 0.000 0.208 262 L C 2.526 179.431 176.870 0.058 0.000 1.095 262 L CA 0.603 55.512 54.840 0.116 0.000 0.770 262 L CB -0.722 41.472 42.059 0.225 0.000 0.914 262 L HN 0.113 nan 8.230 nan 0.000 0.439 263 V N -0.429 119.460 119.914 -0.041 0.000 2.688 263 V HA -0.209 3.911 4.120 0.000 0.000 0.256 263 V C 2.131 178.100 176.094 -0.209 0.000 1.084 263 V CA 1.299 63.450 62.300 -0.248 0.000 1.103 263 V CB -0.182 31.517 31.823 -0.208 0.000 0.688 263 V HN 0.269 nan 8.190 nan 0.000 0.480 264 V N -1.030 118.814 119.914 -0.117 0.000 3.048 264 V HA -0.009 4.111 4.120 0.000 0.000 0.241 264 V C 1.907 177.965 176.094 -0.061 0.000 1.129 264 V CA 1.082 63.315 62.300 -0.112 0.000 1.128 264 V CB -0.459 31.309 31.823 -0.092 0.000 0.849 264 V HN 0.496 nan 8.190 nan 0.000 0.475 265 N N 0.988 119.676 118.700 -0.020 0.000 2.084 265 N HA -0.170 4.570 4.740 0.000 0.000 0.190 265 N C 1.783 177.303 175.510 0.017 0.000 1.030 265 N CA 1.905 54.958 53.050 0.005 0.000 0.849 265 N CB -0.044 38.458 38.487 0.027 0.000 1.012 265 N HN 0.587 nan 8.380 nan 0.000 0.423 266 T N -1.640 112.938 114.554 0.040 0.000 3.194 266 T HA 0.064 4.414 4.350 0.000 0.000 0.251 266 T C 1.412 176.127 174.700 0.026 0.000 1.132 266 T CA 0.147 62.285 62.100 0.063 0.000 1.028 266 T CB 0.098 69.052 68.868 0.142 0.000 0.976 266 T HN 0.034 nan 8.240 nan 0.000 0.535 267 M N 0.640 120.226 119.600 -0.023 0.000 2.466 267 M HA 0.390 4.870 4.480 0.000 0.000 0.265 267 M C 2.160 178.437 176.300 -0.039 0.000 1.122 267 M CA 1.040 56.304 55.300 -0.059 0.000 1.157 267 M CB 0.107 32.628 32.600 -0.132 0.000 1.352 267 M HN 0.061 nan 8.290 nan 0.000 0.464 268 R N -0.559 119.924 120.500 -0.028 0.000 2.276 268 R HA 0.290 4.630 4.340 0.000 0.000 0.196 268 R C 0.885 177.184 176.300 -0.003 0.000 0.961 268 R CA 0.715 56.804 56.100 -0.019 0.000 1.024 268 R CB 0.088 30.376 30.300 -0.019 0.000 0.940 268 R HN 0.600 nan 8.270 nan 0.000 0.480 269 G N 1.130 109.934 108.800 0.007 0.000 2.148 269 G HA2 -0.214 3.746 3.960 0.000 0.000 0.203 269 G HA3 -0.214 3.746 3.960 0.000 0.000 0.203 269 G C 0.124 175.038 174.900 0.024 0.000 0.993 269 G CA -0.520 44.591 45.100 0.019 0.000 0.661 269 G HN 0.210 nan 8.290 nan 0.000 0.518 270 I N 1.913 122.497 120.570 0.022 0.000 2.260 270 I HA 0.385 4.555 4.170 0.000 0.000 0.297 270 I C 0.827 176.968 176.117 0.040 0.000 1.143 270 I CA -0.760 60.555 61.300 0.026 0.000 1.271 270 I CB 0.598 38.608 38.000 0.018 0.000 1.461 270 I HN 0.100 nan 8.210 nan 0.000 0.530 271 V N 4.676 124.618 119.914 0.046 0.000 3.814 271 V HA -0.241 3.879 4.120 0.000 0.000 0.480 271 V C 0.188 176.328 176.094 0.077 0.000 0.682 271 V CA 0.433 62.769 62.300 0.061 0.000 1.959 271 V CB -1.494 30.363 31.823 0.057 0.000 2.372 271 V HN 0.757 nan 8.190 nan 0.000 0.501 272 K N 3.991 124.441 120.400 0.083 0.000 2.368 272 K HA 0.697 5.017 4.320 0.000 0.000 0.282 272 K C -0.173 176.496 176.600 0.115 0.000 1.035 272 K CA -0.130 56.221 56.287 0.106 0.000 0.973 272 K CB 1.349 33.906 32.500 0.095 0.000 0.957 272 K HN 0.531 nan 8.250 nan 0.000 0.474 273 V N 0.621 120.628 119.914 0.156 0.000 3.188 273 V HA 0.868 4.988 4.120 0.000 0.000 0.305 273 V C -1.158 174.964 176.094 0.046 0.000 1.232 273 V CA -1.059 61.305 62.300 0.108 0.000 1.043 273 V CB 2.244 34.135 31.823 0.112 0.000 1.068 273 V HN 0.823 nan 8.190 nan 0.000 0.439 274 A N 1.306 123.992 122.820 -0.224 0.000 2.594 274 A HA 1.040 5.360 4.320 0.000 0.000 0.295 274 A C -0.917 176.363 177.584 -0.507 0.000 1.071 274 A CA -0.049 51.485 52.037 -0.839 0.000 0.685 274 A CB 1.960 20.591 19.000 -0.616 0.000 1.285 274 A HN 1.970 nan 8.150 nan 0.000 0.405 275 A N 0.141 122.603 122.820 -0.596 0.000 2.498 275 A HA 0.933 5.253 4.320 0.000 0.000 0.298 275 A C -0.661 176.875 177.584 -0.081 0.000 1.075 275 A CA -0.090 51.833 52.037 -0.190 0.000 0.714 275 A CB 1.562 20.526 19.000 -0.060 0.000 1.299 275 A HN 2.366 nan 8.150 nan 0.000 0.407 276 V N -1.429 118.497 119.914 0.019 0.000 3.048 276 V HA 0.559 4.679 4.120 0.000 0.000 0.303 276 V C -0.604 175.546 176.094 0.093 0.000 1.214 276 V CA -1.341 61.010 62.300 0.084 0.000 0.984 276 V CB 1.345 33.246 31.823 0.131 0.000 1.054 276 V HN 0.910 nan 8.190 nan 0.000 0.430 277 K N 2.151 122.607 120.400 0.092 0.000 2.469 277 K HA 0.510 4.830 4.320 0.000 0.000 0.274 277 K C 0.783 177.400 176.600 0.028 0.000 0.983 277 K CA 0.513 56.837 56.287 0.062 0.000 0.974 277 K CB 0.784 33.322 32.500 0.063 0.000 0.913 277 K HN 1.144 nan 8.250 nan 0.000 0.493 278 A N 4.247 127.052 122.820 -0.025 0.000 2.364 278 A HA 0.178 4.498 4.320 0.000 0.000 0.258 278 A C -2.024 175.455 177.584 -0.174 0.000 1.131 278 A CA -0.750 51.209 52.037 -0.130 0.000 0.800 278 A CB -0.492 18.452 19.000 -0.094 0.000 1.086 278 A HN 0.545 nan 8.150 nan 0.000 0.508 279 P HA 0.403 nan 4.420 nan 0.000 0.284 279 P C 0.695 177.956 177.300 -0.066 0.000 1.253 279 P CA 1.116 64.070 63.100 -0.243 0.000 0.800 279 P CB 0.871 32.324 31.700 -0.413 0.000 0.961 280 G N 2.891 111.714 108.800 0.038 0.000 2.581 280 G HA2 -0.168 3.792 3.960 0.000 0.000 0.291 280 G HA3 -0.168 3.792 3.960 0.000 0.000 0.291 280 G C -0.512 174.545 174.900 0.262 0.000 1.277 280 G CA 0.730 45.921 45.100 0.152 0.000 0.959 280 G HN 0.774 nan 8.290 nan 0.000 0.554 281 F N -3.440 116.507 119.950 -0.004 0.000 2.877 281 F HA 0.722 5.249 4.527 0.000 0.000 0.319 281 F C 0.922 176.728 175.800 0.010 0.000 1.174 281 F CA 0.407 58.408 58.000 0.002 0.000 0.903 281 F CB 0.711 39.719 39.000 0.012 0.000 1.357 281 F HN 2.453 nan 8.300 nan 0.000 0.472 282 G N 0.999 109.814 108.800 0.025 0.000 2.527 282 G HA2 -0.253 3.707 3.960 0.000 0.000 0.268 282 G HA3 -0.253 3.707 3.960 0.000 0.000 0.268 282 G C 0.143 174.988 174.900 -0.091 0.000 1.175 282 G CA 0.497 45.544 45.100 -0.088 0.000 0.962 282 G HN 0.911 nan 8.290 nan 0.000 0.560 283 D N 0.961 121.289 120.400 -0.120 0.000 2.271 283 D HA -0.008 4.632 4.640 0.000 0.000 0.206 283 D C 2.533 178.774 176.300 -0.097 0.000 0.967 283 D CA 1.167 55.118 54.000 -0.081 0.000 0.867 283 D CB -0.013 40.752 40.800 -0.060 0.000 0.960 283 D HN 0.633 nan 8.370 nan 0.000 0.509 284 R N 1.145 121.555 120.500 -0.149 0.000 2.276 284 R HA 0.066 4.406 4.340 0.000 0.000 0.203 284 R C 2.092 178.320 176.300 -0.120 0.000 1.017 284 R CA 0.357 56.376 56.100 -0.136 0.000 1.010 284 R CB -0.238 29.960 30.300 -0.169 0.000 0.900 284 R HN 0.002 nan 8.270 nan 0.000 0.469 285 R N 2.108 122.539 120.500 -0.115 0.000 2.066 285 R HA -0.063 4.277 4.340 0.000 0.000 0.232 285 R C 1.218 177.477 176.300 -0.069 0.000 1.131 285 R CA 1.540 57.593 56.100 -0.078 0.000 0.955 285 R CB -0.048 30.233 30.300 -0.030 0.000 0.851 285 R HN 0.226 nan 8.270 nan 0.000 0.432 286 K N -0.121 120.246 120.400 -0.056 0.000 2.442 286 K HA -0.016 4.304 4.320 0.000 0.000 0.198 286 K C 1.670 178.241 176.600 -0.048 0.000 1.042 286 K CA 0.887 57.147 56.287 -0.044 0.000 0.958 286 K CB 0.195 32.676 32.500 -0.032 0.000 0.766 286 K HN 0.271 nan 8.250 nan 0.000 0.474 287 A N 0.868 123.653 122.820 -0.059 0.000 1.909 287 A HA 0.069 4.389 4.320 0.000 0.000 0.209 287 A C 2.035 179.582 177.584 -0.062 0.000 1.247 287 A CA 0.220 52.224 52.037 -0.055 0.000 0.660 287 A CB -0.203 18.763 19.000 -0.057 0.000 0.910 287 A HN 0.045 nan 8.150 nan 0.000 0.465 288 M N -0.345 119.208 119.600 -0.079 0.000 2.082 288 M HA -0.188 4.292 4.480 0.000 0.000 0.258 288 M C 2.256 178.495 176.300 -0.101 0.000 1.069 288 M CA 1.897 57.143 55.300 -0.091 0.000 1.102 288 M CB -0.505 32.025 32.600 -0.116 0.000 1.336 288 M HN 0.535 nan 8.290 nan 0.000 0.404 289 L N 0.204 121.361 121.223 -0.111 0.000 2.129 289 L HA -0.284 4.056 4.340 0.000 0.000 0.212 289 L C 2.487 179.319 176.870 -0.063 0.000 1.087 289 L CA 1.595 56.371 54.840 -0.107 0.000 0.757 289 L CB -0.268 41.736 42.059 -0.091 0.000 0.896 289 L HN 0.322 nan 8.230 nan 0.000 0.434 290 Q N 0.020 119.791 119.800 -0.049 0.000 2.167 290 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 290 Q C 1.662 177.648 176.000 -0.023 0.000 0.970 290 Q CA 1.970 57.754 55.803 -0.031 0.000 0.855 290 Q CB -0.174 28.548 28.738 -0.027 0.000 0.911 290 Q HN 0.544 nan 8.270 nan 0.000 0.438 291 D N 0.187 120.570 120.400 -0.029 0.000 2.084 291 D HA -0.160 4.480 4.640 0.000 0.000 0.194 291 D C 1.894 178.192 176.300 -0.003 0.000 0.990 291 D CA 1.425 55.416 54.000 -0.016 0.000 0.826 291 D CB -0.286 40.503 40.800 -0.017 0.000 0.971 291 D HN 0.357 nan 8.370 nan 0.000 0.453 292 I N 1.354 121.919 120.570 -0.008 0.000 2.236 292 I HA -0.327 3.843 4.170 0.000 0.000 0.249 292 I C 2.447 178.577 176.117 0.021 0.000 1.102 292 I CA 1.109 62.419 61.300 0.018 0.000 1.365 292 I CB -0.213 37.788 38.000 0.001 0.000 1.051 292 I HN -0.056 nan 8.210 nan 0.000 0.420 293 A N 0.416 123.240 122.820 0.007 0.000 1.855 293 A HA -0.191 4.129 4.320 0.000 0.000 0.215 293 A C 2.374 179.968 177.584 0.016 0.000 1.191 293 A CA 2.388 54.433 52.037 0.013 0.000 0.613 293 A CB -1.116 17.887 19.000 0.005 0.000 0.829 293 A HN 0.372 nan 8.150 nan 0.000 0.442 294 T N 0.700 115.260 114.554 0.009 0.000 2.720 294 T HA -0.129 4.221 4.350 0.000 0.000 0.268 294 T C 1.824 176.533 174.700 0.014 0.000 1.037 294 T CA 1.274 63.379 62.100 0.010 0.000 1.144 294 T CB -0.344 68.526 68.868 0.004 0.000 0.864 294 T HN 0.298 nan 8.240 nan 0.000 0.444 295 L N 2.178 123.411 121.223 0.017 0.000 2.131 295 L HA -0.050 4.290 4.340 0.000 0.000 0.210 295 L C 1.838 178.723 176.870 0.024 0.000 1.092 295 L CA 2.147 56.999 54.840 0.021 0.000 0.759 295 L CB -1.219 40.858 42.059 0.029 0.000 0.903 295 L HN 0.455 nan 8.230 nan 0.000 0.435 296 T N -3.807 110.765 114.554 0.030 0.000 3.248 296 T HA 0.365 4.715 4.350 0.000 0.000 0.271 296 T C 1.035 175.757 174.700 0.038 0.000 1.005 296 T CA 0.129 62.249 62.100 0.034 0.000 0.902 296 T CB -0.307 68.588 68.868 0.045 0.000 1.102 296 T HN 0.516 nan 8.240 nan 0.000 0.548 297 G N 0.184 109.002 108.800 0.031 0.000 2.393 297 G HA2 0.136 4.096 3.960 0.000 0.000 0.299 297 G HA3 0.136 4.096 3.960 0.000 0.000 0.299 297 G C 0.381 175.306 174.900 0.043 0.000 0.990 297 G CA 0.005 45.125 45.100 0.033 0.000 1.118 297 G HN 1.144 nan 8.290 nan 0.000 0.513 298 G N -1.586 107.237 108.800 0.037 0.000 3.135 298 G HA2 0.922 4.882 3.960 0.000 0.000 0.278 298 G HA3 0.922 4.882 3.960 0.000 0.000 0.278 298 G C -0.666 174.248 174.900 0.023 0.000 1.302 298 G CA 0.303 45.425 45.100 0.038 0.000 0.880 298 G HN 0.836 nan 8.290 nan 0.000 0.574 299 T N -0.431 114.134 114.554 0.018 0.000 2.916 299 T HA 0.522 4.872 4.350 0.000 0.000 0.305 299 T C -0.617 174.086 174.700 0.006 0.000 1.119 299 T CA -0.368 61.737 62.100 0.009 0.000 1.008 299 T CB 1.964 70.835 68.868 0.006 0.000 1.129 299 T HN 0.423 nan 8.240 nan 0.000 0.480 300 V N 2.894 122.808 119.914 0.000 0.000 2.583 300 V HA 0.385 4.505 4.120 0.000 0.000 0.287 300 V C 0.013 176.105 176.094 -0.003 0.000 1.051 300 V CA -0.443 61.855 62.300 -0.004 0.000 1.010 300 V CB 0.671 32.488 31.823 -0.010 0.000 0.988 300 V HN 0.725 nan 8.190 nan 0.000 0.478 301 I N 5.055 125.623 120.570 -0.003 0.000 2.388 301 I HA 0.335 4.505 4.170 0.000 0.000 0.281 301 I C 0.291 176.407 176.117 -0.002 0.000 1.046 301 I CA 0.065 61.364 61.300 -0.002 0.000 1.187 301 I CB 0.949 38.949 38.000 -0.001 0.000 1.351 301 I HN 0.728 nan 8.210 nan 0.000 0.472 302 S N 2.733 118.431 115.700 -0.003 0.000 2.621 302 S HA 0.457 4.927 4.470 0.000 0.000 0.302 302 S C 0.447 175.046 174.600 -0.000 0.000 1.093 302 S CA -0.830 57.369 58.200 -0.002 0.000 1.017 302 S CB 2.164 65.362 63.200 -0.004 0.000 1.077 302 S HN 0.555 nan 8.310 nan 0.000 0.517 303 E N 0.344 120.544 120.200 0.001 0.000 2.442 303 E HA -0.017 4.333 4.350 0.000 0.000 0.195 303 E C 1.065 177.666 176.600 0.001 0.000 1.030 303 E CA 0.329 56.731 56.400 0.002 0.000 0.869 303 E CB -0.026 29.677 29.700 0.004 0.000 0.857 303 E HN 0.747 nan 8.360 nan 0.000 0.505 304 E N 0.458 120.659 120.200 0.001 0.000 2.338 304 E HA -0.091 4.259 4.350 0.000 0.000 0.197 304 E C 1.411 178.010 176.600 -0.001 0.000 1.007 304 E CA 0.683 57.083 56.400 0.000 0.000 0.849 304 E CB 0.150 29.849 29.700 -0.001 0.000 0.774 304 E HN 0.342 nan 8.360 nan 0.000 0.506 305 I N -0.918 119.651 120.570 -0.001 0.000 4.154 305 I HA 0.192 4.362 4.170 0.000 0.000 0.334 305 I C 0.878 176.995 176.117 -0.001 0.000 1.371 305 I CA 0.019 61.318 61.300 -0.001 0.000 1.110 305 I CB 0.993 38.991 38.000 -0.002 0.000 1.085 305 I HN 0.095 nan 8.210 nan 0.000 0.398 306 G N 2.169 110.969 108.800 -0.000 0.000 2.165 306 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 306 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 306 G C -0.010 174.889 174.900 -0.001 0.000 1.035 306 G CA -0.325 44.775 45.100 -0.000 0.000 0.744 306 G HN 0.243 nan 8.290 nan 0.000 0.501 307 M N 0.275 119.875 119.600 -0.001 0.000 2.300 307 M HA 0.520 5.000 4.480 0.000 0.000 0.348 307 M C 0.221 176.520 176.300 -0.001 0.000 1.151 307 M CA -0.209 55.090 55.300 -0.002 0.000 1.046 307 M CB 1.460 34.059 32.600 -0.002 0.000 1.647 307 M HN 0.220 nan 8.290 nan 0.000 0.451 308 E N 2.050 122.248 120.200 -0.002 0.000 2.227 308 E HA 0.326 4.676 4.350 0.000 0.000 0.268 308 E C 0.212 176.810 176.600 -0.003 0.000 0.907 308 E CA -0.556 55.843 56.400 -0.002 0.000 0.786 308 E CB 2.223 31.922 29.700 -0.001 0.000 1.191 308 E HN 0.684 nan 8.360 nan 0.000 0.411 309 L N 1.621 122.843 121.223 -0.002 0.000 2.456 309 L HA -0.143 4.197 4.340 0.000 0.000 0.224 309 L C 1.430 178.295 176.870 -0.007 0.000 1.148 309 L CA 0.905 55.742 54.840 -0.004 0.000 0.825 309 L CB -0.199 41.860 42.059 0.001 0.000 0.937 309 L HN 0.521 nan 8.230 nan 0.000 0.450 310 E N 0.346 120.543 120.200 -0.006 0.000 2.170 310 E HA -0.056 4.294 4.350 0.000 0.000 0.191 310 E C 0.641 177.234 176.600 -0.012 0.000 0.981 310 E CA 0.798 57.193 56.400 -0.008 0.000 0.830 310 E CB 0.130 29.827 29.700 -0.005 0.000 0.775 310 E HN 0.258 nan 8.360 nan 0.000 0.470 311 K N 0.724 121.118 120.400 -0.011 0.000 2.765 311 K HA 0.524 4.844 4.320 0.000 0.000 0.246 311 K C -0.922 175.669 176.600 -0.015 0.000 1.254 311 K CA -0.236 56.044 56.287 -0.012 0.000 1.219 311 K CB 0.964 33.459 32.500 -0.008 0.000 1.747 311 K HN -0.054 nan 8.250 nan 0.000 0.372 312 A N 1.132 123.939 122.820 -0.022 0.000 2.442 312 A HA 0.347 4.667 4.320 0.000 0.000 0.284 312 A C 0.234 177.792 177.584 -0.044 0.000 1.058 312 A CA -0.760 51.260 52.037 -0.028 0.000 0.738 312 A CB 0.717 19.702 19.000 -0.025 0.000 1.242 312 A HN 0.378 nan 8.150 nan 0.000 0.421 313 T N 0.080 114.606 114.554 -0.046 0.000 3.018 313 T HA 0.469 4.819 4.350 0.000 0.000 0.338 313 T C 1.079 175.716 174.700 -0.106 0.000 1.208 313 T CA -0.134 61.927 62.100 -0.066 0.000 0.963 313 T CB 0.034 68.874 68.868 -0.047 0.000 1.697 313 T HN 0.381 nan 8.240 nan 0.000 0.560 314 L N -0.023 121.120 121.223 -0.135 0.000 2.567 314 L HA 0.270 4.610 4.340 0.000 0.000 0.225 314 L C 2.756 179.564 176.870 -0.104 0.000 1.119 314 L CA 0.489 55.189 54.840 -0.233 0.000 0.871 314 L CB -0.350 41.522 42.059 -0.312 0.000 1.036 314 L HN 0.794 nan 8.230 nan 0.000 0.459 315 E N 0.505 120.680 120.200 -0.041 0.000 2.170 315 E HA -0.163 4.187 4.350 0.000 0.000 0.191 315 E C 0.941 177.550 176.600 0.015 0.000 0.981 315 E CA 0.721 57.125 56.400 0.007 0.000 0.830 315 E CB 0.342 30.045 29.700 0.005 0.000 0.775 315 E HN 0.389 nan 8.360 nan 0.000 0.470 316 D N 0.389 120.786 120.400 -0.005 0.000 2.363 316 D HA -0.002 4.638 4.640 0.000 0.000 0.226 316 D C -0.214 176.094 176.300 0.014 0.000 1.020 316 D CA 0.312 54.314 54.000 0.003 0.000 0.892 316 D CB 0.242 41.037 40.800 -0.008 0.000 0.900 316 D HN 0.115 nan 8.370 nan 0.000 0.531 317 L N 0.294 121.531 121.223 0.023 0.000 2.343 317 L HA 0.403 4.743 4.340 0.000 0.000 0.275 317 L C 1.279 178.229 176.870 0.133 0.000 1.056 317 L CA -0.542 54.337 54.840 0.065 0.000 0.804 317 L CB 1.412 43.492 42.059 0.035 0.000 1.203 317 L HN -0.178 nan 8.230 nan 0.000 0.440 318 G N 0.975 109.851 108.800 0.128 0.000 2.572 318 G HA2 0.495 4.455 3.960 0.000 0.000 0.261 318 G HA3 0.495 4.455 3.960 0.000 0.000 0.261 318 G C -1.023 173.967 174.900 0.150 0.000 1.197 318 G CA -0.171 44.997 45.100 0.114 0.000 0.870 318 G HN 0.595 nan 8.290 nan 0.000 0.548 319 Q N -0.953 118.894 119.800 0.078 0.000 2.327 319 Q HA 0.553 4.893 4.340 0.000 0.000 0.265 319 Q C -1.115 174.868 176.000 -0.027 0.000 0.993 319 Q CA -0.718 55.087 55.803 0.004 0.000 0.885 319 Q CB 1.822 30.545 28.738 -0.026 0.000 1.379 319 Q HN 0.966 nan 8.270 nan 0.000 0.408 320 A N 2.607 125.393 122.820 -0.058 0.000 2.524 320 A HA 0.599 4.919 4.320 0.000 0.000 0.286 320 A C -0.807 176.735 177.584 -0.070 0.000 1.203 320 A CA -0.648 51.362 52.037 -0.046 0.000 0.736 320 A CB 1.587 20.574 19.000 -0.021 0.000 1.322 320 A HN 0.756 nan 8.150 nan 0.000 0.424 321 K N -0.502 119.867 120.400 -0.052 0.000 2.410 321 K HA 0.310 4.630 4.320 0.000 0.000 0.200 321 K C -0.030 176.543 176.600 -0.045 0.000 1.023 321 K CA 0.336 56.590 56.287 -0.054 0.000 1.149 321 K CB 0.334 32.809 32.500 -0.041 0.000 0.859 321 K HN 0.515 nan 8.250 nan 0.000 0.514 322 R N -0.029 120.447 120.500 -0.041 0.000 4.584 322 R HA 0.031 4.371 4.340 0.000 0.000 0.251 322 R C -2.179 174.103 176.300 -0.031 0.000 0.957 322 R CA -0.473 55.608 56.100 -0.032 0.000 1.195 322 R CB 0.693 30.977 30.300 -0.027 0.000 1.233 322 R HN -0.012 nan 8.270 nan 0.000 0.630 323 V N 0.250 120.147 119.914 -0.028 0.000 2.932 323 V HA 0.891 5.011 4.120 0.000 0.000 0.307 323 V C -1.217 174.857 176.094 -0.034 0.000 1.147 323 V CA -0.719 61.558 62.300 -0.037 0.000 0.951 323 V CB 2.203 34.007 31.823 -0.033 0.000 1.031 323 V HN 0.426 nan 8.190 nan 0.000 0.426 324 V N 4.518 124.400 119.914 -0.053 0.000 2.914 324 V HA 0.698 4.818 4.120 0.000 0.000 0.314 324 V C -0.370 175.685 176.094 -0.065 0.000 1.084 324 V CA -0.504 61.773 62.300 -0.039 0.000 0.963 324 V CB 1.993 33.795 31.823 -0.034 0.000 1.025 324 V HN 1.079 nan 8.190 nan 0.000 0.432 325 I N 0.164 120.719 120.570 -0.025 0.000 2.576 325 I HA 0.503 4.673 4.170 0.000 0.000 0.279 325 I C -0.111 175.997 176.117 -0.016 0.000 1.114 325 I CA -0.578 60.696 61.300 -0.043 0.000 1.076 325 I CB 1.144 39.137 38.000 -0.011 0.000 1.212 325 I HN 0.437 nan 8.210 nan 0.000 0.472 326 N N 4.579 123.223 118.700 -0.093 0.000 2.255 326 N HA 0.006 4.746 4.740 0.000 0.000 0.260 326 N C 1.050 176.292 175.510 -0.446 0.000 1.288 326 N CA -0.054 52.919 53.050 -0.129 0.000 0.894 326 N CB 0.758 39.184 38.487 -0.102 0.000 1.033 326 N HN 0.674 nan 8.380 nan 0.000 0.477 327 K N 0.374 120.501 120.400 -0.455 0.000 2.097 327 K HA -0.158 4.162 4.320 0.000 0.000 0.205 327 K C -0.303 175.923 176.600 -0.623 0.000 1.050 327 K CA 1.820 57.641 56.287 -0.776 0.000 0.938 327 K CB -0.002 32.349 32.500 -0.248 0.000 0.718 327 K HN 0.611 nan 8.250 nan 0.000 0.442 328 D N -1.097 119.107 120.400 -0.327 0.000 2.822 328 D HA 0.106 4.746 4.640 0.000 0.000 0.327 328 D C -1.141 175.084 176.300 -0.125 0.000 1.577 328 D CA -0.486 53.401 54.000 -0.188 0.000 0.785 328 D CB 0.903 41.641 40.800 -0.104 0.000 1.199 328 D HN -0.158 nan 8.370 nan 0.000 0.443 329 T N -0.143 114.314 114.554 -0.162 0.000 3.293 329 T HA 0.450 4.800 4.350 0.000 0.000 0.320 329 T C -0.433 174.140 174.700 -0.211 0.000 0.995 329 T CA -0.462 61.550 62.100 -0.147 0.000 1.041 329 T CB 1.922 70.724 68.868 -0.109 0.000 1.058 329 T HN -0.049 nan 8.240 nan 0.000 0.453 330 T N 1.755 116.098 114.554 -0.352 0.000 2.884 330 T HA 0.819 5.169 4.350 0.000 0.000 0.277 330 T C -0.039 174.345 174.700 -0.527 0.000 0.976 330 T CA -0.569 61.231 62.100 -0.500 0.000 0.956 330 T CB 1.466 69.810 68.868 -0.874 0.000 1.113 330 T HN 0.726 nan 8.240 nan 0.000 0.554 331 T N 0.853 115.137 114.554 -0.450 0.000 4.349 331 T HA 0.307 4.657 4.350 0.000 0.000 0.404 331 T C -1.564 173.029 174.700 -0.177 0.000 0.993 331 T CA -0.603 61.320 62.100 -0.296 0.000 1.025 331 T CB -0.217 68.539 68.868 -0.186 0.000 1.219 331 T HN 0.455 nan 8.240 nan 0.000 0.451 332 I N 5.760 126.257 120.570 -0.123 0.000 2.353 332 I HA 0.514 4.684 4.170 0.000 0.000 0.293 332 I C 0.028 176.126 176.117 -0.031 0.000 0.992 332 I CA -0.942 60.331 61.300 -0.044 0.000 1.268 332 I CB 1.405 39.417 38.000 0.019 0.000 1.387 332 I HN 0.565 nan 8.210 nan 0.000 0.478 333 I N 5.386 125.940 120.570 -0.028 0.000 2.389 333 I HA 0.216 4.386 4.170 0.000 0.000 0.288 333 I C -0.672 175.434 176.117 -0.019 0.000 0.999 333 I CA -0.533 60.752 61.300 -0.024 0.000 1.129 333 I CB 1.447 39.430 38.000 -0.028 0.000 1.288 333 I HN 0.611 nan 8.210 nan 0.000 0.444 334 D N 4.633 125.024 120.400 -0.014 0.000 4.867 334 D HA -0.116 4.524 4.640 0.000 0.000 0.238 334 D C -0.232 176.061 176.300 -0.012 0.000 1.114 334 D CA 1.209 55.202 54.000 -0.012 0.000 1.283 334 D CB 0.180 40.970 40.800 -0.016 0.000 0.739 334 D HN 0.817 nan 8.370 nan 0.000 0.371 335 G N 1.599 110.396 108.800 -0.004 0.000 2.454 335 G HA2 0.508 4.468 3.960 0.000 0.000 0.329 335 G HA3 0.508 4.468 3.960 0.000 0.000 0.329 335 G C 1.165 176.065 174.900 -0.001 0.000 1.177 335 G CA -0.407 44.693 45.100 -0.001 0.000 0.951 335 G HN 0.455 nan 8.290 nan 0.000 0.485 336 V N 1.135 121.049 119.914 0.001 0.000 2.720 336 V HA -0.005 4.115 4.120 0.000 0.000 0.256 336 V C 2.169 178.268 176.094 0.009 0.000 1.082 336 V CA 1.117 63.419 62.300 0.004 0.000 1.101 336 V CB -1.281 30.548 31.823 0.010 0.000 0.693 336 V HN 0.847 nan 8.190 nan 0.000 0.479 337 G N 1.205 110.013 108.800 0.012 0.000 2.187 337 G HA2 -0.028 3.932 3.960 0.000 0.000 0.239 337 G HA3 -0.028 3.932 3.960 0.000 0.000 0.239 337 G C -0.068 174.837 174.900 0.008 0.000 1.200 337 G CA -0.095 45.012 45.100 0.012 0.000 0.888 337 G HN 0.582 nan 8.290 nan 0.000 0.482 338 E N 1.842 122.047 120.200 0.008 0.000 2.354 338 E HA 0.063 4.413 4.350 0.000 0.000 0.269 338 E C 0.664 177.267 176.600 0.004 0.000 1.036 338 E CA -0.219 56.184 56.400 0.006 0.000 0.876 338 E CB 1.330 31.034 29.700 0.006 0.000 1.009 338 E HN 0.654 nan 8.360 nan 0.000 0.416 339 E N 1.389 121.590 120.200 0.003 0.000 2.527 339 E HA -0.163 4.187 4.350 0.000 0.000 0.204 339 E C 0.960 177.561 176.600 0.001 0.000 1.132 339 E CA 0.210 56.611 56.400 0.002 0.000 0.905 339 E CB -0.004 29.697 29.700 0.001 0.000 0.875 339 E HN 0.500 nan 8.360 nan 0.000 0.548 340 A N 1.172 123.993 122.820 0.002 0.000 1.884 340 A HA 0.234 4.554 4.320 0.000 0.000 0.212 340 A C 2.286 179.871 177.584 0.001 0.000 1.265 340 A CA 0.737 52.775 52.037 0.002 0.000 0.626 340 A CB -0.400 18.601 19.000 0.002 0.000 0.943 340 A HN 0.280 nan 8.150 nan 0.000 0.466 341 A N -0.506 122.316 122.820 0.002 0.000 2.119 341 A HA 0.119 4.439 4.320 0.000 0.000 0.217 341 A C 1.946 179.531 177.584 0.001 0.000 1.153 341 A CA 1.145 53.183 52.037 0.002 0.000 0.692 341 A CB -0.553 18.449 19.000 0.004 0.000 0.799 341 A HN 0.491 nan 8.150 nan 0.000 0.458 342 I N -1.637 118.934 120.570 0.002 0.000 2.429 342 I HA -0.131 4.039 4.170 0.000 0.000 0.247 342 I C 2.534 178.650 176.117 -0.000 0.000 1.099 342 I CA 1.138 62.439 61.300 0.002 0.000 1.422 342 I CB -0.132 37.870 38.000 0.003 0.000 1.112 342 I HN 0.295 nan 8.210 nan 0.000 0.430 343 Q N 1.241 121.041 119.800 -0.000 0.000 2.364 343 Q HA -0.065 4.275 4.340 0.000 0.000 0.207 343 Q C 1.867 177.865 176.000 -0.003 0.000 0.970 343 Q CA 1.544 57.346 55.803 -0.002 0.000 0.888 343 Q CB -0.281 28.456 28.738 -0.001 0.000 0.951 343 Q HN 0.466 nan 8.270 nan 0.000 0.469 344 G N -0.558 108.241 108.800 -0.002 0.000 2.459 344 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 344 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 344 G C 1.521 176.419 174.900 -0.004 0.000 1.155 344 G CA 0.399 45.497 45.100 -0.003 0.000 0.811 344 G HN 0.282 nan 8.290 nan 0.000 0.534 345 R N 0.514 121.012 120.500 -0.004 0.000 2.115 345 R HA 0.038 4.378 4.340 0.000 0.000 0.230 345 R C 2.364 178.659 176.300 -0.008 0.000 1.111 345 R CA 1.214 57.310 56.100 -0.006 0.000 0.976 345 R CB -0.693 29.603 30.300 -0.005 0.000 0.870 345 R HN 0.203 nan 8.270 nan 0.000 0.445 346 V N 0.595 120.505 119.914 -0.007 0.000 2.358 346 V HA -0.141 3.979 4.120 0.000 0.000 0.246 346 V C 2.324 178.413 176.094 -0.009 0.000 1.047 346 V CA 1.788 64.083 62.300 -0.008 0.000 1.035 346 V CB -0.859 30.960 31.823 -0.006 0.000 0.658 346 V HN 0.512 nan 8.190 nan 0.000 0.452 347 A N -0.744 122.071 122.820 -0.007 0.000 1.933 347 A HA -0.265 4.055 4.320 0.000 0.000 0.218 347 A C 2.190 179.769 177.584 -0.009 0.000 1.175 347 A CA 1.778 53.811 52.037 -0.007 0.000 0.628 347 A CB -0.419 18.578 19.000 -0.006 0.000 0.814 347 A HN 0.622 nan 8.150 nan 0.000 0.444 348 Q N -0.644 119.150 119.800 -0.009 0.000 2.119 348 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 348 Q C 1.904 177.896 176.000 -0.013 0.000 0.972 348 Q CA 1.422 57.219 55.803 -0.010 0.000 0.847 348 Q CB -0.228 28.504 28.738 -0.011 0.000 0.903 348 Q HN 0.753 nan 8.270 nan 0.000 0.433 349 I N -0.172 120.389 120.570 -0.015 0.000 2.617 349 I HA -0.151 4.019 4.170 0.000 0.000 0.256 349 I C 2.363 178.469 176.117 -0.018 0.000 1.167 349 I CA 0.494 61.783 61.300 -0.019 0.000 1.469 349 I CB -0.096 37.891 38.000 -0.021 0.000 1.098 349 I HN 0.069 nan 8.210 nan 0.000 0.436 350 R N 0.896 121.388 120.500 -0.014 0.000 2.152 350 R HA -0.149 4.191 4.340 0.000 0.000 0.232 350 R C 2.211 178.503 176.300 -0.012 0.000 1.117 350 R CA 1.312 57.404 56.100 -0.013 0.000 0.981 350 R CB 0.019 30.313 30.300 -0.010 0.000 0.870 350 R HN 0.399 nan 8.270 nan 0.000 0.451 351 Q N -0.820 118.973 119.800 -0.012 0.000 2.250 351 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 351 Q C 1.766 177.759 176.000 -0.012 0.000 0.941 351 Q CA 0.556 56.353 55.803 -0.010 0.000 0.872 351 Q CB 0.373 29.105 28.738 -0.009 0.000 0.965 351 Q HN 0.377 nan 8.270 nan 0.000 0.480 352 Q N 0.384 120.175 119.800 -0.015 0.000 2.248 352 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 352 Q C 1.917 177.907 176.000 -0.017 0.000 0.984 352 Q CA 1.119 56.912 55.803 -0.017 0.000 0.875 352 Q CB -0.162 28.562 28.738 -0.023 0.000 0.910 352 Q HN 0.507 nan 8.270 nan 0.000 0.433 353 I N 0.723 121.282 120.570 -0.018 0.000 2.617 353 I HA -0.174 3.997 4.170 0.000 0.000 0.256 353 I C 1.994 178.105 176.117 -0.011 0.000 1.167 353 I CA 0.608 61.897 61.300 -0.017 0.000 1.469 353 I CB -0.187 37.803 38.000 -0.018 0.000 1.098 353 I HN 0.073 nan 8.210 nan 0.000 0.436 354 E N 1.480 121.674 120.200 -0.010 0.000 2.072 354 E HA -0.153 4.197 4.350 0.000 0.000 0.190 354 E C 1.164 177.760 176.600 -0.005 0.000 0.982 354 E CA 1.016 57.412 56.400 -0.007 0.000 0.803 354 E CB -0.290 29.406 29.700 -0.006 0.000 0.755 354 E HN 0.580 nan 8.360 nan 0.000 0.453 355 E N 1.150 121.346 120.200 -0.006 0.000 2.301 355 E HA 0.252 4.602 4.350 0.000 0.000 0.195 355 E C -0.243 176.355 176.600 -0.003 0.000 1.171 355 E CA -0.309 56.089 56.400 -0.004 0.000 1.142 355 E CB 0.228 29.924 29.700 -0.005 0.000 1.218 355 E HN 0.077 nan 8.360 nan 0.000 0.448 356 A N 1.237 124.055 122.820 -0.003 0.000 2.409 356 A HA 0.148 4.468 4.320 0.000 0.000 0.267 356 A C 1.257 178.844 177.584 0.005 0.000 1.127 356 A CA -0.193 51.844 52.037 -0.001 0.000 0.795 356 A CB 0.146 19.144 19.000 -0.003 0.000 1.061 356 A HN 0.283 nan 8.150 nan 0.000 0.502 357 T N -0.898 113.662 114.554 0.010 0.000 3.001 357 T HA 0.361 4.711 4.350 0.000 0.000 0.251 357 T C 0.654 175.366 174.700 0.020 0.000 1.040 357 T CA 0.591 62.698 62.100 0.013 0.000 0.985 357 T CB -0.046 68.829 68.868 0.012 0.000 1.011 357 T HN 0.779 nan 8.240 nan 0.000 0.509 358 S N -0.754 114.964 115.700 0.029 0.000 2.618 358 S HA 0.416 4.886 4.470 0.000 0.000 0.277 358 S C -0.379 174.253 174.600 0.053 0.000 1.138 358 S CA -0.579 57.648 58.200 0.046 0.000 0.844 358 S CB 1.701 64.941 63.200 0.067 0.000 1.127 358 S HN 0.059 nan 8.310 nan 0.000 0.474 359 D N 0.605 121.045 120.400 0.068 0.000 2.183 359 D HA -0.027 4.613 4.640 0.000 0.000 0.203 359 D C 1.210 177.568 176.300 0.097 0.000 0.969 359 D CA 1.136 55.176 54.000 0.066 0.000 0.842 359 D CB -0.131 40.709 40.800 0.065 0.000 0.957 359 D HN 0.581 nan 8.370 nan 0.000 0.484 360 Y N 2.145 122.442 120.300 -0.005 0.000 2.092 360 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 360 Y C 1.683 177.575 175.900 -0.014 0.000 1.126 360 Y CA 1.755 59.850 58.100 -0.007 0.000 1.111 360 Y CB -0.466 37.989 38.460 -0.007 0.000 0.987 360 Y HN -0.165 nan 8.280 nan 0.000 0.489 361 D N -0.436 120.016 120.400 0.086 0.000 2.220 361 D HA -0.243 4.397 4.640 0.000 0.000 0.198 361 D C 2.227 178.482 176.300 -0.075 0.000 1.001 361 D CA 1.715 55.705 54.000 -0.017 0.000 0.875 361 D CB -0.201 40.617 40.800 0.030 0.000 0.921 361 D HN 0.293 nan 8.370 nan 0.000 0.454 362 R N 0.385 120.856 120.500 -0.049 0.000 2.056 362 R HA -0.119 4.221 4.340 0.000 0.000 0.227 362 R C 1.963 178.211 176.300 -0.087 0.000 1.149 362 R CA 1.090 57.160 56.100 -0.050 0.000 0.937 362 R CB 0.077 30.365 30.300 -0.020 0.000 0.835 362 R HN 0.065 nan 8.270 nan 0.000 0.430 363 E N 1.167 121.303 120.200 -0.108 0.000 2.045 363 E HA -0.248 4.102 4.350 0.000 0.000 0.212 363 E C 1.671 178.173 176.600 -0.164 0.000 1.039 363 E CA 1.396 57.719 56.400 -0.128 0.000 0.860 363 E CB -0.327 29.283 29.700 -0.151 0.000 0.776 363 E HN 0.210 nan 8.360 nan 0.000 0.467 364 K N 0.606 120.840 120.400 -0.277 0.000 2.589 364 K HA -0.065 4.255 4.320 0.000 0.000 0.195 364 K C 2.039 178.549 176.600 -0.150 0.000 1.042 364 K CA 0.489 56.629 56.287 -0.245 0.000 0.940 364 K CB -0.259 32.022 32.500 -0.364 0.000 0.776 364 K HN 0.267 nan 8.250 nan 0.000 0.487 365 L N -0.626 120.527 121.223 -0.117 0.000 2.425 365 L HA 0.025 4.365 4.340 0.000 0.000 0.215 365 L C 2.044 178.879 176.870 -0.058 0.000 1.065 365 L CA 0.249 55.042 54.840 -0.078 0.000 0.842 365 L CB -0.065 41.956 42.059 -0.064 0.000 1.033 365 L HN 0.097 nan 8.230 nan 0.000 0.474 366 Q N 0.088 119.854 119.800 -0.057 0.000 2.297 366 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 366 Q C 1.662 177.640 176.000 -0.037 0.000 0.962 366 Q CA 0.965 56.744 55.803 -0.040 0.000 0.879 366 Q CB 0.221 28.938 28.738 -0.036 0.000 0.947 366 Q HN 0.502 nan 8.270 nan 0.000 0.462 367 E N 0.511 120.682 120.200 -0.048 0.000 2.051 367 E HA -0.068 4.282 4.350 0.000 0.000 0.189 367 E C 2.013 178.596 176.600 -0.028 0.000 0.979 367 E CA 0.273 56.651 56.400 -0.037 0.000 0.803 367 E CB 0.117 29.788 29.700 -0.047 0.000 0.761 367 E HN 0.177 nan 8.360 nan 0.000 0.451 368 R N 0.717 121.193 120.500 -0.039 0.000 2.105 368 R HA -0.148 4.192 4.340 0.000 0.000 0.239 368 R C 2.564 178.853 176.300 -0.019 0.000 1.135 368 R CA 1.627 57.709 56.100 -0.030 0.000 0.967 368 R CB -0.368 29.906 30.300 -0.044 0.000 0.861 368 R HN 0.206 nan 8.270 nan 0.000 0.442 369 V N -2.495 117.406 119.914 -0.021 0.000 2.302 369 V HA -0.017 4.103 4.120 0.000 0.000 0.243 369 V C 2.351 178.440 176.094 -0.009 0.000 1.036 369 V CA 1.442 63.733 62.300 -0.015 0.000 1.020 369 V CB -1.213 30.600 31.823 -0.017 0.000 0.657 369 V HN 0.206 nan 8.190 nan 0.000 0.453 370 A N 1.039 123.853 122.820 -0.010 0.000 1.869 370 A HA -0.316 4.004 4.320 0.000 0.000 0.218 370 A C 2.323 179.906 177.584 -0.001 0.000 1.203 370 A CA 2.890 54.923 52.037 -0.006 0.000 0.638 370 A CB -0.911 18.084 19.000 -0.008 0.000 0.831 370 A HN 0.623 nan 8.150 nan 0.000 0.450 371 K N -1.370 119.033 120.400 0.005 0.000 2.160 371 K HA -0.122 4.198 4.320 0.000 0.000 0.206 371 K C 1.717 178.328 176.600 0.017 0.000 1.047 371 K CA 1.429 57.725 56.287 0.016 0.000 0.930 371 K CB -0.241 32.280 32.500 0.034 0.000 0.720 371 K HN 0.407 nan 8.250 nan 0.000 0.450 372 L N -0.785 120.445 121.223 0.011 0.000 2.477 372 L HA 0.120 4.460 4.340 0.000 0.000 0.220 372 L C 1.682 178.555 176.870 0.004 0.000 1.106 372 L CA 0.750 55.596 54.840 0.010 0.000 0.851 372 L CB 0.268 42.330 42.059 0.006 0.000 0.994 372 L HN 0.027 nan 8.230 nan 0.000 0.462 373 A N -1.313 121.508 122.820 0.001 0.000 1.993 373 A HA 0.352 4.672 4.320 0.000 0.000 0.207 373 A C 1.813 179.396 177.584 -0.002 0.000 1.224 373 A CA 0.511 52.547 52.037 -0.002 0.000 0.749 373 A CB -0.651 18.347 19.000 -0.004 0.000 0.884 373 A HN 0.317 nan 8.150 nan 0.000 0.467 374 G N 0.273 109.071 108.800 -0.003 0.000 3.474 374 G HA2 0.421 4.381 3.960 0.000 0.000 0.269 374 G HA3 0.421 4.381 3.960 0.000 0.000 0.269 374 G C 1.037 175.934 174.900 -0.005 0.000 1.339 374 G CA 0.604 45.701 45.100 -0.005 0.000 1.258 374 G HN 0.786 nan 8.290 nan 0.000 0.560 375 G N 0.202 109.000 108.800 -0.003 0.000 3.304 375 G HA2 -0.220 3.740 3.960 0.000 0.000 0.859 375 G HA3 -0.220 3.740 3.960 0.000 0.000 0.859 375 G C 0.141 175.036 174.900 -0.008 0.000 0.958 375 G CA 1.060 46.158 45.100 -0.003 0.000 0.765 375 G HN 0.940 nan 8.290 nan 0.000 1.149 376 V N -0.576 119.331 119.914 -0.012 0.000 2.925 376 V HA 0.706 4.826 4.120 0.000 0.000 0.311 376 V C 0.393 176.476 176.094 -0.018 0.000 1.104 376 V CA -0.389 61.900 62.300 -0.018 0.000 0.954 376 V CB 1.697 33.506 31.823 -0.022 0.000 1.022 376 V HN 1.412 nan 8.190 nan 0.000 0.427 377 A N 2.691 125.498 122.820 -0.022 0.000 2.301 377 A HA 0.768 5.088 4.320 0.000 0.000 0.298 377 A C -0.643 176.929 177.584 -0.021 0.000 1.185 377 A CA -0.396 51.630 52.037 -0.020 0.000 0.830 377 A CB 0.937 19.924 19.000 -0.022 0.000 1.112 377 A HN 0.771 nan 8.150 nan 0.000 0.508 378 V N 4.887 124.791 119.914 -0.017 0.000 2.376 378 V HA 0.310 4.430 4.120 0.000 0.000 0.287 378 V C -0.451 175.635 176.094 -0.012 0.000 1.015 378 V CA -0.113 62.178 62.300 -0.015 0.000 0.834 378 V CB 1.162 32.977 31.823 -0.014 0.000 1.001 378 V HN 0.751 nan 8.190 nan 0.000 0.428 379 I N 5.643 126.206 120.570 -0.012 0.000 2.328 379 I HA 0.405 4.575 4.170 0.000 0.000 0.287 379 I C 0.121 176.234 176.117 -0.006 0.000 1.012 379 I CA -0.541 60.754 61.300 -0.008 0.000 1.195 379 I CB 1.199 39.194 38.000 -0.008 0.000 1.350 379 I HN 0.441 nan 8.210 nan 0.000 0.464 380 K N 6.181 126.578 120.400 -0.005 0.000 2.266 380 K HA 0.371 4.691 4.320 0.000 0.000 0.274 380 K C -0.300 176.299 176.600 -0.002 0.000 1.090 380 K CA -0.576 55.709 56.287 -0.004 0.000 0.925 380 K CB 1.282 33.779 32.500 -0.004 0.000 1.225 380 K HN 0.342 nan 8.250 nan 0.000 0.458 381 V N 2.453 122.367 119.914 -0.000 0.000 3.083 381 V HA -0.123 3.997 4.120 0.000 0.000 0.303 381 V C 1.656 177.751 176.094 0.001 0.000 1.151 381 V CA 0.451 62.752 62.300 0.001 0.000 1.275 381 V CB 0.158 31.983 31.823 0.003 0.000 0.950 381 V HN 0.952 nan 8.190 nan 0.000 0.506 382 G N 1.287 110.088 108.800 0.001 0.000 2.393 382 G HA2 0.508 4.468 3.960 0.000 0.000 0.268 382 G HA3 0.508 4.468 3.960 0.000 0.000 0.268 382 G C 0.123 175.024 174.900 0.001 0.000 1.472 382 G CA 0.470 45.571 45.100 0.001 0.000 1.059 382 G HN 1.371 nan 8.290 nan 0.000 0.555 383 A N -3.528 119.293 122.820 0.001 0.000 5.139 383 A HA 0.842 5.162 4.320 0.000 0.000 0.164 383 A C 0.073 177.658 177.584 0.002 0.000 0.803 383 A CA 0.753 52.791 52.037 0.002 0.000 1.038 383 A CB -0.296 18.704 19.000 0.001 0.000 2.123 383 A HN 2.574 nan 8.150 nan 0.000 0.998 384 A N -0.603 122.218 122.820 0.001 0.000 3.033 384 A HA 0.574 4.894 4.320 0.000 0.000 0.262 384 A C 1.014 178.599 177.584 0.002 0.000 1.301 384 A CA 1.153 53.191 52.037 0.001 0.000 0.727 384 A CB -2.613 16.387 19.000 0.001 0.000 1.094 384 A HN 3.566 nan 8.150 nan 0.000 0.374 385 T N -2.173 112.382 114.554 0.002 0.000 0.541 385 T HA -0.088 4.262 4.350 0.000 0.000 0.774 385 T C 0.382 175.084 174.700 0.003 0.000 0.992 385 T CA 1.503 63.605 62.100 0.002 0.000 4.077 385 T CB -1.040 67.829 68.868 0.002 0.000 2.303 385 T HN 1.900 nan 8.240 nan 0.000 0.398 386 E N 0.973 121.175 120.200 0.003 0.000 2.085 386 E HA -0.128 4.222 4.350 0.000 0.000 0.194 386 E C 2.181 178.783 176.600 0.004 0.000 0.994 386 E CA 2.077 58.479 56.400 0.003 0.000 0.801 386 E CB -0.180 29.522 29.700 0.004 0.000 0.743 386 E HN 0.648 nan 8.360 nan 0.000 0.453 387 V N 1.356 121.273 119.914 0.004 0.000 2.332 387 V HA -0.271 3.849 4.120 0.000 0.000 0.248 387 V C 2.066 178.163 176.094 0.004 0.000 1.055 387 V CA 2.251 64.554 62.300 0.004 0.000 1.038 387 V CB -0.527 31.298 31.823 0.004 0.000 0.651 387 V HN 0.309 nan 8.190 nan 0.000 0.450 388 E N -0.789 119.414 120.200 0.004 0.000 2.158 388 E HA -0.137 4.213 4.350 0.000 0.000 0.191 388 E C 2.190 178.793 176.600 0.004 0.000 0.982 388 E CA 0.870 57.272 56.400 0.004 0.000 0.823 388 E CB -0.194 29.508 29.700 0.003 0.000 0.766 388 E HN 0.420 nan 8.360 nan 0.000 0.468 389 M N 1.245 120.848 119.600 0.004 0.000 2.117 389 M HA -0.139 4.341 4.480 0.000 0.000 0.262 389 M C 1.560 177.863 176.300 0.005 0.000 1.065 389 M CA 1.504 56.806 55.300 0.004 0.000 1.114 389 M CB -0.134 32.468 32.600 0.004 0.000 1.361 389 M HN -0.149 nan 8.290 nan 0.000 0.408 390 K N 0.146 120.550 120.400 0.006 0.000 2.439 390 K HA -0.109 4.211 4.320 0.000 0.000 0.197 390 K C 1.736 178.340 176.600 0.008 0.000 1.041 390 K CA 0.767 57.058 56.287 0.007 0.000 0.970 390 K CB -0.198 32.306 32.500 0.008 0.000 0.773 390 K HN 0.595 nan 8.250 nan 0.000 0.479 391 E N 0.938 121.142 120.200 0.007 0.000 2.166 391 E HA -0.072 4.278 4.350 0.000 0.000 0.192 391 E C 1.872 178.477 176.600 0.008 0.000 0.967 391 E CA 0.441 56.845 56.400 0.007 0.000 0.840 391 E CB 0.289 29.992 29.700 0.005 0.000 0.795 391 E HN 0.080 nan 8.360 nan 0.000 0.470 392 K N 1.167 121.571 120.400 0.007 0.000 2.062 392 K HA -0.148 4.172 4.320 0.000 0.000 0.205 392 K C 2.239 178.845 176.600 0.010 0.000 1.051 392 K CA 1.138 57.430 56.287 0.008 0.000 0.941 392 K CB 0.018 32.522 32.500 0.006 0.000 0.719 392 K HN -0.090 nan 8.250 nan 0.000 0.440 393 K N 0.368 120.774 120.400 0.010 0.000 2.059 393 K HA -0.222 4.098 4.320 0.000 0.000 0.212 393 K C 1.900 178.510 176.600 0.017 0.000 1.050 393 K CA 1.607 57.901 56.287 0.012 0.000 0.927 393 K CB -0.215 32.292 32.500 0.011 0.000 0.714 393 K HN 0.213 nan 8.250 nan 0.000 0.447 394 A N 1.437 124.266 122.820 0.016 0.000 1.845 394 A HA -0.155 4.165 4.320 0.000 0.000 0.215 394 A C 2.056 179.653 177.584 0.021 0.000 1.195 394 A CA 1.615 53.663 52.037 0.018 0.000 0.616 394 A CB -0.573 18.434 19.000 0.013 0.000 0.832 394 A HN 0.376 nan 8.150 nan 0.000 0.443 395 R N -0.616 119.893 120.500 0.016 0.000 2.211 395 R HA -0.100 4.240 4.340 0.000 0.000 0.240 395 R C 1.901 178.215 176.300 0.022 0.000 1.144 395 R CA 1.286 57.396 56.100 0.017 0.000 0.992 395 R CB -0.549 29.758 30.300 0.012 0.000 0.869 395 R HN 0.427 nan 8.270 nan 0.000 0.462 396 V N 0.957 120.884 119.914 0.023 0.000 2.283 396 V HA -0.195 3.925 4.120 0.000 0.000 0.243 396 V C 1.980 178.098 176.094 0.040 0.000 1.039 396 V CA 1.676 63.990 62.300 0.024 0.000 1.016 396 V CB -0.335 31.498 31.823 0.016 0.000 0.650 396 V HN 0.309 nan 8.190 nan 0.000 0.449 397 E N 0.521 120.752 120.200 0.052 0.000 2.049 397 E HA -0.270 4.080 4.350 0.000 0.000 0.198 397 E C 2.310 178.996 176.600 0.144 0.000 1.007 397 E CA 1.575 58.033 56.400 0.096 0.000 0.809 397 E CB -0.433 29.325 29.700 0.097 0.000 0.749 397 E HN 0.577 nan 8.360 nan 0.000 0.450 398 A N 1.381 124.253 122.820 0.088 0.000 1.908 398 A HA -0.201 4.119 4.320 0.000 0.000 0.218 398 A C 2.358 179.996 177.584 0.090 0.000 1.181 398 A CA 2.017 54.096 52.037 0.070 0.000 0.627 398 A CB -0.781 18.234 19.000 0.024 0.000 0.818 398 A HN 0.319 nan 8.150 nan 0.000 0.445 399 A N -0.324 122.534 122.820 0.064 0.000 1.832 399 A HA 0.023 4.343 4.320 0.000 0.000 0.214 399 A C 2.127 179.745 177.584 0.056 0.000 1.200 399 A CA 1.720 53.787 52.037 0.050 0.000 0.610 399 A CB -0.913 18.105 19.000 0.030 0.000 0.842 399 A HN 0.953 nan 8.150 nan 0.000 0.444 400 L N -0.258 120.991 121.223 0.044 0.000 2.010 400 L HA -0.291 4.049 4.340 0.000 0.000 0.219 400 L C 2.257 179.132 176.870 0.008 0.000 1.077 400 L CA 2.790 57.636 54.840 0.009 0.000 0.773 400 L CB -1.214 40.835 42.059 -0.017 0.000 0.892 400 L HN 0.573 nan 8.230 nan 0.000 0.436 401 H N -0.125 118.944 119.070 -0.001 0.000 2.355 401 H HA -0.205 4.351 4.556 0.000 0.000 0.293 401 H C 2.078 177.407 175.328 0.002 0.000 1.060 401 H CA 2.246 58.294 56.048 -0.000 0.000 1.167 401 H CB -0.646 29.117 29.762 0.001 0.000 1.376 401 H HN 0.526 nan 8.280 nan 0.000 0.549 402 A N 0.032 122.957 122.820 0.175 0.000 1.997 402 A HA -0.232 4.088 4.320 0.000 0.000 0.221 402 A C 2.675 180.292 177.584 0.056 0.000 1.172 402 A CA 2.376 54.468 52.037 0.093 0.000 0.645 402 A CB -1.034 18.003 19.000 0.063 0.000 0.813 402 A HN 0.529 nan 8.150 nan 0.000 0.454 403 T N -0.937 113.643 114.554 0.043 0.000 2.614 403 T HA -0.142 4.208 4.350 0.000 0.000 0.263 403 T C 2.166 176.872 174.700 0.011 0.000 1.055 403 T CA 1.319 63.431 62.100 0.020 0.000 1.162 403 T CB -0.270 68.604 68.868 0.010 0.000 0.863 403 T HN 0.369 nan 8.240 nan 0.000 0.414 404 R N 1.285 121.783 120.500 -0.003 0.000 2.159 404 R HA -0.122 4.218 4.340 0.000 0.000 0.249 404 R C 2.408 178.710 176.300 0.004 0.000 1.136 404 R CA 1.999 58.090 56.100 -0.016 0.000 0.951 404 R CB -1.230 29.039 30.300 -0.052 0.000 0.876 404 R HN 0.453 nan 8.270 nan 0.000 0.440 405 A N -0.505 122.330 122.820 0.024 0.000 2.216 405 A HA 0.065 4.385 4.320 0.000 0.000 0.214 405 A C 2.071 179.669 177.584 0.023 0.000 1.160 405 A CA 1.523 53.579 52.037 0.032 0.000 0.725 405 A CB -0.262 18.770 19.000 0.054 0.000 0.784 405 A HN 0.435 nan 8.150 nan 0.000 0.472 406 A N -0.905 121.927 122.820 0.019 0.000 1.924 406 A HA 0.225 4.545 4.320 0.000 0.000 0.211 406 A C 2.030 179.620 177.584 0.010 0.000 1.198 406 A CA 1.010 53.056 52.037 0.015 0.000 0.657 406 A CB -0.611 18.398 19.000 0.015 0.000 0.852 406 A HN 0.283 nan 8.150 nan 0.000 0.454 407 V N 0.717 120.636 119.914 0.007 0.000 2.324 407 V HA -0.329 3.791 4.120 0.000 0.000 0.250 407 V C 2.400 178.496 176.094 0.003 0.000 1.060 407 V CA 2.516 64.817 62.300 0.003 0.000 1.042 407 V CB -0.902 30.920 31.823 -0.002 0.000 0.650 407 V HN 0.616 nan 8.190 nan 0.000 0.450 408 E N -0.018 120.185 120.200 0.005 0.000 2.001 408 E HA -0.175 4.175 4.350 0.000 0.000 0.195 408 E C 1.489 178.092 176.600 0.005 0.000 1.002 408 E CA 1.438 57.840 56.400 0.005 0.000 0.819 408 E CB -0.062 29.642 29.700 0.007 0.000 0.769 408 E HN 0.662 nan 8.360 nan 0.000 0.454 409 E N -0.136 120.068 120.200 0.007 0.000 2.736 409 E HA 0.258 4.608 4.350 0.000 0.000 0.208 409 E C 0.089 176.693 176.600 0.007 0.000 0.996 409 E CA -0.027 56.377 56.400 0.005 0.000 1.104 409 E CB 1.143 30.845 29.700 0.003 0.000 1.111 409 E HN 0.337 nan 8.360 nan 0.000 0.455 410 G N 0.997 109.802 108.800 0.008 0.000 2.645 410 G HA2 -0.256 3.704 3.960 0.000 0.000 0.239 410 G HA3 -0.256 3.704 3.960 0.000 0.000 0.239 410 G C -0.189 174.718 174.900 0.012 0.000 1.331 410 G CA -0.275 44.831 45.100 0.009 0.000 0.890 410 G HN 0.648 nan 8.290 nan 0.000 0.572 411 V N -3.126 116.796 119.914 0.013 0.000 3.114 411 V HA 0.974 5.094 4.120 0.000 0.000 0.308 411 V C -0.120 175.983 176.094 0.016 0.000 1.168 411 V CA 0.369 62.678 62.300 0.015 0.000 1.015 411 V CB 1.502 33.334 31.823 0.015 0.000 1.050 411 V HN 2.636 nan 8.190 nan 0.000 0.433 412 V N 2.004 121.928 119.914 0.017 0.000 3.120 412 V HA 0.887 5.007 4.120 0.000 0.000 0.303 412 V C 0.461 176.569 176.094 0.022 0.000 1.238 412 V CA -0.256 62.056 62.300 0.020 0.000 1.008 412 V CB 1.815 33.649 31.823 0.018 0.000 1.064 412 V HN 2.695 nan 8.190 nan 0.000 0.434 413 A N 3.688 126.525 122.820 0.027 0.000 2.500 413 A HA 0.387 4.707 4.320 0.000 0.000 0.286 413 A C 1.078 178.677 177.584 0.026 0.000 1.170 413 A CA 1.143 53.198 52.037 0.030 0.000 0.951 413 A CB -1.358 17.666 19.000 0.040 0.000 0.965 413 A HN 2.128 nan 8.150 nan 0.000 0.551 414 G N 1.382 110.196 108.800 0.022 0.000 2.486 414 G HA2 0.518 4.478 3.960 0.000 0.000 0.272 414 G HA3 0.518 4.478 3.960 0.000 0.000 0.272 414 G C 1.257 176.169 174.900 0.020 0.000 1.426 414 G CA -0.061 45.051 45.100 0.020 0.000 1.058 414 G HN 2.231 nan 8.290 nan 0.000 0.531 415 G N -2.225 106.585 108.800 0.018 0.000 2.249 415 G HA2 0.226 4.186 3.960 0.000 0.000 0.273 415 G HA3 0.226 4.186 3.960 0.000 0.000 0.273 415 G C 1.504 176.415 174.900 0.017 0.000 1.036 415 G CA 1.152 46.265 45.100 0.020 0.000 0.824 415 G HN 2.489 nan 8.290 nan 0.000 0.504 416 G N -2.795 106.011 108.800 0.011 0.000 2.253 416 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 416 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 416 G C 1.956 176.861 174.900 0.008 0.000 0.998 416 G CA 1.870 46.973 45.100 0.005 0.000 0.621 416 G HN 2.062 nan 8.290 nan 0.000 0.524 417 V N -0.902 119.022 119.914 0.016 0.000 2.270 417 V HA 0.277 4.397 4.120 0.000 0.000 0.245 417 V C 3.102 179.210 176.094 0.024 0.000 1.043 417 V CA 2.329 64.642 62.300 0.022 0.000 1.014 417 V CB -1.767 30.073 31.823 0.030 0.000 0.645 417 V HN 1.723 nan 8.190 nan 0.000 0.447 418 A N 1.601 124.436 122.820 0.024 0.000 1.899 418 A HA -0.303 4.017 4.320 0.000 0.000 0.230 418 A C 2.278 179.873 177.584 0.019 0.000 1.593 418 A CA 3.227 55.277 52.037 0.022 0.000 0.728 418 A CB -1.151 17.860 19.000 0.018 0.000 0.848 418 A HN 0.630 nan 8.150 nan 0.000 0.490 419 L N -0.947 120.284 121.223 0.015 0.000 1.976 419 L HA -0.174 4.166 4.340 0.000 0.000 0.209 419 L C 2.622 179.500 176.870 0.013 0.000 1.071 419 L CA 1.723 56.570 54.840 0.012 0.000 0.746 419 L CB -0.807 41.257 42.059 0.008 0.000 0.890 419 L HN 0.451 nan 8.230 nan 0.000 0.432 420 I N -0.329 120.249 120.570 0.013 0.000 2.315 420 I HA -0.305 3.865 4.170 0.000 0.000 0.251 420 I C 2.810 178.940 176.117 0.023 0.000 1.125 420 I CA 0.933 62.242 61.300 0.015 0.000 1.392 420 I CB -0.458 37.551 38.000 0.014 0.000 1.065 420 I HN 0.285 nan 8.210 nan 0.000 0.424 421 R N 1.501 122.018 120.500 0.028 0.000 2.082 421 R HA -0.104 4.236 4.340 0.000 0.000 0.228 421 R C 2.196 178.512 176.300 0.026 0.000 1.140 421 R CA 1.848 57.969 56.100 0.035 0.000 0.920 421 R CB -1.117 29.208 30.300 0.041 0.000 0.828 421 R HN 0.092 nan 8.270 nan 0.000 0.430 422 V N 1.316 121.243 119.914 0.021 0.000 2.218 422 V HA -0.351 3.769 4.120 0.000 0.000 0.251 422 V C 2.272 178.374 176.094 0.013 0.000 1.057 422 V CA 2.638 64.947 62.300 0.015 0.000 1.022 422 V CB -1.268 30.561 31.823 0.011 0.000 0.645 422 V HN 0.628 nan 8.190 nan 0.000 0.451 423 A N 0.217 123.044 122.820 0.011 0.000 2.245 423 A HA -0.188 4.132 4.320 0.000 0.000 0.217 423 A C 2.318 179.909 177.584 0.011 0.000 1.171 423 A CA 2.081 54.124 52.037 0.010 0.000 0.688 423 A CB -0.624 18.381 19.000 0.008 0.000 0.781 423 A HN 0.806 nan 8.150 nan 0.000 0.479 424 S N -1.102 114.607 115.700 0.015 0.000 2.486 424 S HA 0.059 4.529 4.470 0.000 0.000 0.220 424 S C 1.658 176.267 174.600 0.014 0.000 1.011 424 S CA 0.675 58.885 58.200 0.017 0.000 0.921 424 S CB -0.006 63.209 63.200 0.024 0.000 0.785 424 S HN 0.618 nan 8.310 nan 0.000 0.517 425 K N 1.419 121.827 120.400 0.014 0.000 2.044 425 K HA 0.266 4.586 4.320 0.000 0.000 0.204 425 K C 1.246 177.851 176.600 0.008 0.000 1.045 425 K CA 0.757 57.051 56.287 0.011 0.000 0.951 425 K CB -0.436 32.071 32.500 0.011 0.000 0.738 425 K HN 0.303 nan 8.250 nan 0.000 0.443 426 L N 1.735 122.962 121.223 0.007 0.000 2.962 426 L HA -0.047 4.293 4.340 0.000 0.000 0.263 426 L C 1.729 178.601 176.870 0.004 0.000 1.152 426 L CA -0.323 54.520 54.840 0.005 0.000 0.954 426 L CB -0.738 41.323 42.059 0.004 0.000 1.213 426 L HN 0.203 nan 8.230 nan 0.000 0.422 427 A N -0.677 122.146 122.820 0.005 0.000 2.172 427 A HA -0.137 4.183 4.320 0.000 0.000 0.216 427 A C 1.772 179.357 177.584 0.003 0.000 1.154 427 A CA 1.161 53.201 52.037 0.004 0.000 0.701 427 A CB -0.145 18.859 19.000 0.005 0.000 0.789 427 A HN 0.390 nan 8.150 nan 0.000 0.465 428 D N -1.176 119.226 120.400 0.003 0.000 2.392 428 D HA 0.098 4.738 4.640 0.000 0.000 0.206 428 D C 0.342 176.643 176.300 0.001 0.000 1.046 428 D CA -0.206 53.795 54.000 0.002 0.000 0.865 428 D CB 0.029 40.830 40.800 0.002 0.000 0.969 428 D HN 0.346 nan 8.370 nan 0.000 0.509 429 L N 2.309 123.533 121.223 0.002 0.000 2.578 429 L HA -0.001 4.339 4.340 0.000 0.000 0.279 429 L C 0.191 177.061 176.870 0.001 0.000 1.227 429 L CA 0.764 55.605 54.840 0.001 0.000 0.900 429 L CB 0.062 42.121 42.059 0.001 0.000 1.144 429 L HN -0.162 nan 8.230 nan 0.000 0.496 430 R N 3.156 123.656 120.500 0.000 0.000 2.855 430 R HA 0.725 5.065 4.340 0.000 0.000 0.266 430 R C -0.221 176.079 176.300 -0.000 0.000 1.034 430 R CA -0.343 55.757 56.100 -0.000 0.000 0.944 430 R CB 1.465 31.765 30.300 -0.000 0.000 1.219 430 R HN 0.791 nan 8.270 nan 0.000 0.474 431 G N -0.374 108.426 108.800 -0.001 0.000 3.212 431 G HA2 0.218 4.178 3.960 0.000 0.000 0.188 431 G HA3 0.218 4.178 3.960 0.000 0.000 0.188 431 G C 0.042 174.941 174.900 -0.001 0.000 1.254 431 G CA -0.185 44.914 45.100 -0.001 0.000 0.957 431 G HN 0.414 nan 8.290 nan 0.000 0.596 432 Q N -0.375 119.424 119.800 -0.001 0.000 2.204 432 Q HA 0.107 4.447 4.340 0.000 0.000 0.198 432 Q C -0.074 175.925 176.000 -0.002 0.000 0.946 432 Q CA 0.698 56.500 55.803 -0.002 0.000 0.859 432 Q CB 0.132 28.869 28.738 -0.002 0.000 0.946 432 Q HN 0.588 nan 8.270 nan 0.000 0.474 433 N N -1.489 117.210 118.700 -0.002 0.000 2.321 433 N HA 0.400 5.140 4.740 0.000 0.000 0.290 433 N C -0.031 175.478 175.510 -0.001 0.000 1.212 433 N CA -0.025 53.024 53.050 -0.002 0.000 0.767 433 N CB 0.720 39.206 38.487 -0.002 0.000 1.494 433 N HN -0.072 nan 8.380 nan 0.000 0.479 434 A N 0.444 123.263 122.820 -0.001 0.000 1.915 434 A HA -0.256 4.064 4.320 0.000 0.000 0.220 434 A C 1.008 178.591 177.584 -0.001 0.000 1.198 434 A CA 2.077 54.113 52.037 -0.001 0.000 0.647 434 A CB -1.006 17.994 19.000 -0.001 0.000 0.825 434 A HN 0.757 nan 8.150 nan 0.000 0.456 435 D N -1.185 119.214 120.400 -0.001 0.000 2.411 435 D HA -0.059 4.581 4.640 0.000 0.000 0.226 435 D C 1.647 177.947 176.300 -0.001 0.000 0.988 435 D CA 1.001 55.000 54.000 -0.001 0.000 0.938 435 D CB -0.034 40.765 40.800 -0.002 0.000 0.883 435 D HN 0.733 nan 8.370 nan 0.000 0.525 436 Q N -1.033 118.766 119.800 -0.001 0.000 2.342 436 Q HA 0.094 4.434 4.340 0.000 0.000 0.261 436 Q C 1.387 177.387 176.000 -0.000 0.000 0.841 436 Q CA -0.231 55.572 55.803 -0.001 0.000 0.969 436 Q CB 0.533 29.270 28.738 -0.001 0.000 1.136 436 Q HN 0.022 nan 8.270 nan 0.000 0.528 437 N N 0.197 118.897 118.700 -0.000 0.000 2.166 437 N HA -0.124 4.616 4.740 0.000 0.000 0.186 437 N C 1.685 177.195 175.510 0.000 0.000 1.019 437 N CA 1.096 54.146 53.050 -0.000 0.000 0.856 437 N CB -0.012 38.475 38.487 -0.000 0.000 0.993 437 N HN 0.043 nan 8.380 nan 0.000 0.426 438 V N 0.733 120.647 119.914 0.000 0.000 2.453 438 V HA -0.080 4.040 4.120 0.000 0.000 0.247 438 V C 2.302 178.396 176.094 0.001 0.000 1.048 438 V CA 1.754 64.054 62.300 0.000 0.000 1.049 438 V CB -1.042 30.781 31.823 0.000 0.000 0.672 438 V HN 0.326 nan 8.190 nan 0.000 0.457 439 G N -0.528 108.272 108.800 0.000 0.000 2.535 439 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 439 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 439 G C 1.386 176.287 174.900 0.001 0.000 1.122 439 G CA 0.783 45.884 45.100 0.001 0.000 0.769 439 G HN 0.513 nan 8.290 nan 0.000 0.549 440 I N -0.523 120.048 120.570 0.001 0.000 2.834 440 I HA 0.049 4.219 4.170 0.000 0.000 0.239 440 I C 2.387 178.505 176.117 0.001 0.000 1.073 440 I CA 0.171 61.471 61.300 0.001 0.000 1.459 440 I CB -0.133 37.868 38.000 0.001 0.000 1.288 440 I HN -0.161 nan 8.210 nan 0.000 0.455 441 K N 1.040 121.441 120.400 0.001 0.000 2.163 441 K HA -0.197 4.123 4.320 0.000 0.000 0.210 441 K C 2.065 178.666 176.600 0.002 0.000 1.048 441 K CA 1.225 57.513 56.287 0.002 0.000 0.928 441 K CB -1.046 31.455 32.500 0.001 0.000 0.716 441 K HN 0.197 nan 8.250 nan 0.000 0.459 442 V N 1.230 121.145 119.914 0.002 0.000 2.261 442 V HA -0.247 3.873 4.120 0.000 0.000 0.246 442 V C 2.399 178.494 176.094 0.003 0.000 1.047 442 V CA 2.057 64.358 62.300 0.002 0.000 1.015 442 V CB -0.725 31.100 31.823 0.002 0.000 0.642 442 V HN 0.377 nan 8.190 nan 0.000 0.446 443 A N -0.939 121.883 122.820 0.003 0.000 2.070 443 A HA -0.087 4.233 4.320 0.000 0.000 0.220 443 A C 2.124 179.710 177.584 0.003 0.000 1.159 443 A CA 1.487 53.526 52.037 0.003 0.000 0.656 443 A CB -0.350 18.651 19.000 0.003 0.000 0.800 443 A HN 0.542 nan 8.150 nan 0.000 0.453 444 L N -1.663 119.562 121.223 0.003 0.000 2.071 444 L HA 0.007 4.347 4.340 0.000 0.000 0.201 444 L C 2.616 179.488 176.870 0.003 0.000 1.076 444 L CA 1.147 55.989 54.840 0.003 0.000 0.755 444 L CB -0.576 41.485 42.059 0.003 0.000 0.915 444 L HN 0.362 nan 8.230 nan 0.000 0.445 445 R N 0.921 121.422 120.500 0.002 0.000 2.261 445 R HA -0.174 4.166 4.340 0.000 0.000 0.236 445 R C 1.649 177.949 176.300 0.000 0.000 1.141 445 R CA 1.301 57.402 56.100 0.001 0.000 1.001 445 R CB -0.087 30.214 30.300 0.001 0.000 0.866 445 R HN 0.379 nan 8.270 nan 0.000 0.468 446 A N -0.422 122.399 122.820 0.002 0.000 2.307 446 A HA 0.134 4.454 4.320 0.000 0.000 0.218 446 A C 1.433 179.018 177.584 0.002 0.000 1.228 446 A CA -0.052 51.986 52.037 0.002 0.000 0.857 446 A CB 0.081 19.083 19.000 0.004 0.000 0.897 446 A HN 0.316 nan 8.150 nan 0.000 0.495 447 M N -1.479 118.122 119.600 0.002 0.000 2.461 447 M HA 0.128 4.608 4.480 0.000 0.000 0.255 447 M C 1.040 177.340 176.300 0.000 0.000 1.137 447 M CA 0.406 55.708 55.300 0.003 0.000 1.086 447 M CB 0.201 32.804 32.600 0.004 0.000 1.356 447 M HN 0.324 nan 8.290 nan 0.000 0.487 448 E N 1.108 121.307 120.200 -0.002 0.000 2.511 448 E HA 0.050 4.400 4.350 0.000 0.000 0.196 448 E C 1.720 178.312 176.600 -0.012 0.000 1.066 448 E CA 0.175 56.571 56.400 -0.007 0.000 0.871 448 E CB 0.159 29.855 29.700 -0.006 0.000 0.863 448 E HN 0.457 nan 8.360 nan 0.000 0.520 449 A N 2.071 124.886 122.820 -0.009 0.000 1.826 449 A HA -0.043 4.277 4.320 0.000 0.000 0.214 449 A C -0.385 177.191 177.584 -0.014 0.000 1.212 449 A CA 0.673 52.703 52.037 -0.011 0.000 0.605 449 A CB -1.451 17.546 19.000 -0.005 0.000 0.861 449 A HN 0.078 nan 8.150 nan 0.000 0.447 450 P HA -0.216 nan 4.420 nan 0.000 0.219 450 P C 1.675 178.963 177.300 -0.020 0.000 1.158 450 P CA 1.460 64.554 63.100 -0.010 0.000 0.895 450 P CB -0.068 31.631 31.700 -0.002 0.000 0.792 451 L N -0.731 120.477 121.223 -0.025 0.000 1.961 451 L HA -0.097 4.243 4.340 0.000 0.000 0.209 451 L C 2.415 179.245 176.870 -0.068 0.000 1.075 451 L CA 1.768 56.581 54.840 -0.046 0.000 0.749 451 L CB -0.881 41.150 42.059 -0.046 0.000 0.890 451 L HN -0.287 nan 8.230 nan 0.000 0.433 452 R N -0.988 119.476 120.500 -0.060 0.000 2.257 452 R HA -0.306 4.034 4.340 0.000 0.000 0.265 452 R C 2.251 178.515 176.300 -0.061 0.000 1.191 452 R CA 1.913 57.975 56.100 -0.064 0.000 1.010 452 R CB -0.333 29.942 30.300 -0.041 0.000 0.883 452 R HN 0.487 nan 8.270 nan 0.000 0.473 453 Q N 0.563 120.335 119.800 -0.047 0.000 1.984 453 Q HA -0.015 4.325 4.340 0.000 0.000 0.196 453 Q C 1.887 177.861 176.000 -0.044 0.000 0.975 453 Q CA 1.470 57.250 55.803 -0.037 0.000 0.827 453 Q CB -0.073 28.650 28.738 -0.024 0.000 0.894 453 Q HN 0.343 nan 8.270 nan 0.000 0.438 454 I N -0.055 120.489 120.570 -0.043 0.000 2.315 454 I HA -0.239 3.931 4.170 0.000 0.000 0.251 454 I C 1.951 178.030 176.117 -0.064 0.000 1.125 454 I CA 0.859 62.136 61.300 -0.038 0.000 1.392 454 I CB -0.578 37.408 38.000 -0.023 0.000 1.065 454 I HN 0.019 nan 8.210 nan 0.000 0.424 455 V N 0.901 120.742 119.914 -0.120 0.000 2.720 455 V HA -0.205 3.915 4.120 0.000 0.000 0.256 455 V C 2.237 178.265 176.094 -0.110 0.000 1.082 455 V CA 1.348 63.535 62.300 -0.190 0.000 1.101 455 V CB -0.358 31.300 31.823 -0.275 0.000 0.693 455 V HN 0.368 nan 8.190 nan 0.000 0.479 456 L N 0.188 121.368 121.223 -0.072 0.000 2.249 456 L HA 0.170 4.510 4.340 0.000 0.000 0.207 456 L C 1.830 178.682 176.870 -0.029 0.000 1.090 456 L CA 1.344 56.156 54.840 -0.046 0.000 0.802 456 L CB -0.505 41.532 42.059 -0.037 0.000 0.947 456 L HN 0.258 nan 8.230 nan 0.000 0.453 457 N N -1.236 117.449 118.700 -0.025 0.000 2.575 457 N HA -0.062 4.678 4.740 0.000 0.000 0.192 457 N C 0.675 176.181 175.510 -0.007 0.000 1.200 457 N CA 0.741 53.783 53.050 -0.013 0.000 0.897 457 N CB -0.368 38.113 38.487 -0.010 0.000 0.990 457 N HN 0.384 nan 8.380 nan 0.000 0.449 458 C N -1.552 117.742 119.300 -0.010 0.000 3.525 458 C HA 0.399 4.859 4.460 0.000 0.000 0.289 458 C C 1.639 176.630 174.990 0.001 0.000 1.496 458 C CA -0.370 58.650 59.018 0.004 0.000 1.804 458 C CB -0.449 27.304 27.740 0.022 0.000 2.708 458 C HN 0.474 nan 8.230 nan 0.000 0.642 459 G N 1.766 110.560 108.800 -0.009 0.000 2.180 459 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 459 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 459 G C -0.235 174.661 174.900 -0.008 0.000 0.989 459 G CA 0.557 45.653 45.100 -0.007 0.000 0.692 459 G HN 0.573 nan 8.290 nan 0.000 0.526 460 E N 0.956 121.145 120.200 -0.018 0.000 2.174 460 E HA 0.277 4.627 4.350 0.000 0.000 0.282 460 E C 0.456 177.028 176.600 -0.047 0.000 0.992 460 E CA -0.533 55.854 56.400 -0.022 0.000 0.803 460 E CB 0.746 30.433 29.700 -0.021 0.000 1.090 460 E HN 0.575 nan 8.360 nan 0.000 0.396 461 E N 4.298 124.482 120.200 -0.027 0.000 2.757 461 E HA -0.098 4.252 4.350 0.000 0.000 0.238 461 E C -1.558 175.009 176.600 -0.055 0.000 1.057 461 E CA -0.813 55.569 56.400 -0.029 0.000 0.952 461 E CB 0.200 29.895 29.700 -0.009 0.000 0.934 461 E HN 0.210 nan 8.360 nan 0.000 0.518 462 P HA -0.154 nan 4.420 nan 0.000 0.217 462 P C 1.048 178.314 177.300 -0.058 0.000 1.151 462 P CA 0.859 63.906 63.100 -0.088 0.000 0.828 462 P CB 0.295 31.951 31.700 -0.072 0.000 0.788 463 S N -0.306 115.373 115.700 -0.035 0.000 2.390 463 S HA -0.187 4.283 4.470 0.000 0.000 0.234 463 S C 1.927 176.520 174.600 -0.012 0.000 1.063 463 S CA 1.925 60.114 58.200 -0.018 0.000 1.108 463 S CB -1.619 61.575 63.200 -0.010 0.000 0.975 463 S HN -0.007 nan 8.310 nan 0.000 0.442 464 V N 1.246 121.156 119.914 -0.007 0.000 2.249 464 V HA -0.079 4.041 4.120 0.000 0.000 0.239 464 V C 2.355 178.464 176.094 0.025 0.000 1.038 464 V CA 1.255 63.564 62.300 0.016 0.000 1.005 464 V CB -1.014 30.831 31.823 0.038 0.000 0.646 464 V HN 0.364 nan 8.190 nan 0.000 0.455 465 V N 0.735 120.650 119.914 0.001 0.000 2.353 465 V HA -0.402 3.718 4.120 0.000 0.000 0.260 465 V C 2.612 178.705 176.094 -0.000 0.000 1.091 465 V CA 2.505 64.793 62.300 -0.019 0.000 1.088 465 V CB -1.354 30.241 31.823 -0.379 0.000 0.672 465 V HN 0.597 nan 8.190 nan 0.000 0.455 466 A N 0.226 123.025 122.820 -0.036 0.000 1.832 466 A HA -0.246 4.074 4.320 0.000 0.000 0.214 466 A C 2.050 179.643 177.584 0.014 0.000 1.204 466 A CA 1.918 53.945 52.037 -0.018 0.000 0.606 466 A CB -0.927 18.057 19.000 -0.028 0.000 0.849 466 A HN 0.611 nan 8.150 nan 0.000 0.445 467 N N -0.566 118.141 118.700 0.012 0.000 2.111 467 N HA -0.198 4.542 4.740 0.000 0.000 0.197 467 N C 1.594 177.121 175.510 0.028 0.000 1.011 467 N CA 2.770 55.831 53.050 0.018 0.000 0.880 467 N CB -0.535 37.961 38.487 0.015 0.000 1.031 467 N HN 0.394 nan 8.380 nan 0.000 0.444 468 T N -0.878 113.697 114.554 0.034 0.000 2.857 468 T HA -0.003 4.347 4.350 0.000 0.000 0.266 468 T C 1.826 176.550 174.700 0.040 0.000 1.048 468 T CA 1.063 63.172 62.100 0.015 0.000 1.139 468 T CB -0.214 68.628 68.868 -0.044 0.000 0.874 468 T HN 0.071 nan 8.240 nan 0.000 0.455 469 V N 1.373 121.317 119.914 0.050 0.000 2.626 469 V HA -0.115 4.005 4.120 0.000 0.000 0.252 469 V C 2.380 178.530 176.094 0.095 0.000 1.067 469 V CA 1.429 63.750 62.300 0.034 0.000 1.081 469 V CB -0.427 31.413 31.823 0.029 0.000 0.686 469 V HN 0.447 nan 8.190 nan 0.000 0.468 470 K N 0.438 120.879 120.400 0.068 0.000 2.031 470 K HA -0.029 4.291 4.320 0.000 0.000 0.205 470 K C 1.992 178.634 176.600 0.070 0.000 1.049 470 K CA 1.195 57.519 56.287 0.061 0.000 0.939 470 K CB -0.576 31.945 32.500 0.036 0.000 0.717 470 K HN 0.525 nan 8.250 nan 0.000 0.438 471 G N 0.728 109.567 108.800 0.065 0.000 2.894 471 G HA2 -0.037 3.923 3.960 0.000 0.000 0.203 471 G HA3 -0.037 3.923 3.960 0.000 0.000 0.203 471 G C 0.424 175.355 174.900 0.052 0.000 1.173 471 G CA 0.666 45.794 45.100 0.048 0.000 0.854 471 G HN 0.374 nan 8.290 nan 0.000 0.510 472 G N -0.481 108.378 108.800 0.099 0.000 3.291 472 G HA2 0.619 4.579 3.960 0.000 0.000 0.173 472 G HA3 0.619 4.579 3.960 0.000 0.000 0.173 472 G C -1.275 173.663 174.900 0.063 0.000 1.099 472 G CA 0.152 45.288 45.100 0.059 0.000 0.794 472 G HN 0.414 nan 8.290 nan 0.000 0.651 473 D N -3.060 117.390 120.400 0.084 0.000 2.913 473 D HA 0.522 5.162 4.640 0.000 0.000 0.293 473 D C 0.398 176.750 176.300 0.087 0.000 1.238 473 D CA 0.689 54.731 54.000 0.071 0.000 0.738 473 D CB 0.340 41.154 40.800 0.024 0.000 1.254 473 D HN 1.966 nan 8.370 nan 0.000 0.429 474 G N 0.143 108.985 108.800 0.070 0.000 2.553 474 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 474 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 474 G C -0.161 174.800 174.900 0.102 0.000 1.277 474 G CA 0.053 45.196 45.100 0.071 0.000 0.910 474 G HN 0.795 nan 8.290 nan 0.000 0.576 475 N N -0.026 118.737 118.700 0.106 0.000 2.313 475 N HA 0.177 4.917 4.740 0.000 0.000 0.207 475 N C 0.109 175.716 175.510 0.163 0.000 1.141 475 N CA -0.161 52.953 53.050 0.107 0.000 0.830 475 N CB 0.162 38.695 38.487 0.077 0.000 1.008 475 N HN 0.490 nan 8.380 nan 0.000 0.481 476 Y N 1.473 121.802 120.300 0.048 0.000 2.605 476 Y HA 0.274 4.824 4.550 0.000 0.000 0.336 476 Y C 0.589 176.553 175.900 0.108 0.000 1.111 476 Y CA -0.212 57.929 58.100 0.068 0.000 1.422 476 Y CB -0.020 38.468 38.460 0.046 0.000 1.193 476 Y HN -0.028 nan 8.280 nan 0.000 0.526 477 G N 4.634 113.348 108.800 -0.143 0.000 3.247 477 G HA2 0.312 4.272 3.960 0.000 0.000 0.226 477 G HA3 0.312 4.272 3.960 0.000 0.000 0.226 477 G C -2.193 172.675 174.900 -0.054 0.000 1.220 477 G CA -0.873 44.150 45.100 -0.129 0.000 0.875 477 G HN 0.602 nan 8.290 nan 0.000 0.606 478 Y N 0.860 121.079 120.300 -0.135 0.000 2.373 478 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 478 Y C -0.596 175.177 175.900 -0.212 0.000 0.979 478 Y CA -1.205 56.727 58.100 -0.280 0.000 1.080 478 Y CB 1.796 40.037 38.460 -0.364 0.000 1.190 478 Y HN 0.444 nan 8.280 nan 0.000 0.446 479 N N 4.414 122.843 118.700 -0.452 0.000 2.430 479 N HA 0.200 4.940 4.740 0.000 0.000 0.265 479 N C 0.552 175.879 175.510 -0.306 0.000 1.100 479 N CA 0.776 53.665 53.050 -0.270 0.000 0.961 479 N CB 1.816 40.149 38.487 -0.256 0.000 1.075 479 N HN 0.981 nan 8.380 nan 0.000 0.478 480 A N 4.547 127.388 122.820 0.035 0.000 1.865 480 A HA -0.116 4.204 4.320 0.000 0.000 0.217 480 A C 2.065 179.660 177.584 0.019 0.000 1.191 480 A CA 2.054 54.184 52.037 0.155 0.000 0.623 480 A CB -1.026 18.037 19.000 0.104 0.000 0.826 480 A HN 0.760 nan 8.150 nan 0.000 0.444 481 A N -0.482 122.317 122.820 -0.035 0.000 1.845 481 A HA -0.130 4.190 4.320 0.000 0.000 0.215 481 A C 2.477 180.009 177.584 -0.088 0.000 1.195 481 A CA 2.830 54.839 52.037 -0.047 0.000 0.616 481 A CB -1.486 17.491 19.000 -0.039 0.000 0.832 481 A HN 0.885 nan 8.150 nan 0.000 0.443 482 T N -3.409 111.060 114.554 -0.142 0.000 3.055 482 T HA 0.027 4.377 4.350 0.000 0.000 0.265 482 T C 0.529 175.091 174.700 -0.230 0.000 1.111 482 T CA 1.098 63.102 62.100 -0.160 0.000 1.118 482 T CB -0.404 68.371 68.868 -0.155 0.000 0.909 482 T HN 0.596 nan 8.240 nan 0.000 0.501 483 E N 0.516 120.491 120.200 -0.374 0.000 2.791 483 E HA -0.130 4.220 4.350 0.000 0.000 0.271 483 E C -0.769 175.464 176.600 -0.611 0.000 1.044 483 E CA 0.771 56.881 56.400 -0.485 0.000 0.814 483 E CB -1.141 28.466 29.700 -0.156 0.000 1.400 483 E HN 0.689 nan 8.360 nan 0.000 0.423 484 E N -0.505 119.290 120.200 -0.675 0.000 2.317 484 E HA 0.407 4.757 4.350 0.000 0.000 0.270 484 E C -0.249 176.035 176.600 -0.526 0.000 0.885 484 E CA -0.631 55.495 56.400 -0.457 0.000 0.760 484 E CB 1.004 30.595 29.700 -0.182 0.000 1.227 484 E HN -0.017 nan 8.360 nan 0.000 0.434 485 Y N 0.397 120.580 120.300 -0.196 0.000 2.314 485 Y HA 0.600 5.150 4.550 0.000 0.000 0.359 485 Y C 1.479 177.367 175.900 -0.020 0.000 1.360 485 Y CA 0.705 58.719 58.100 -0.143 0.000 1.697 485 Y CB 0.581 38.985 38.460 -0.092 0.000 1.630 485 Y HN 0.723 nan 8.280 nan 0.000 0.583 486 G N -0.273 108.690 108.800 0.271 0.000 2.325 486 G HA2 -0.123 3.837 3.960 0.000 0.000 0.285 486 G HA3 -0.123 3.837 3.960 0.000 0.000 0.285 486 G C -1.634 173.412 174.900 0.243 0.000 1.303 486 G CA -1.041 44.229 45.100 0.283 0.000 0.970 486 G HN 0.638 nan 8.290 nan 0.000 0.490 487 N N 1.288 120.090 118.700 0.170 0.000 2.399 487 N HA 0.134 4.874 4.740 0.000 0.000 0.259 487 N C 1.913 177.469 175.510 0.077 0.000 1.160 487 N CA -0.416 52.712 53.050 0.130 0.000 0.946 487 N CB 0.547 39.090 38.487 0.093 0.000 1.156 487 N HN 0.441 nan 8.380 nan 0.000 0.489 488 M N 3.347 122.989 119.600 0.069 0.000 2.267 488 M HA -0.164 4.316 4.480 0.000 0.000 0.263 488 M C 1.446 177.765 176.300 0.032 0.000 1.063 488 M CA 0.952 56.275 55.300 0.039 0.000 1.090 488 M CB -0.429 32.194 32.600 0.037 0.000 1.392 488 M HN 0.543 nan 8.290 nan 0.000 0.422 489 I N 0.108 120.701 120.570 0.039 0.000 2.333 489 I HA -0.199 3.971 4.170 0.000 0.000 0.246 489 I C 1.882 178.014 176.117 0.024 0.000 1.106 489 I CA 1.183 62.500 61.300 0.029 0.000 1.411 489 I CB -1.253 36.766 38.000 0.031 0.000 1.082 489 I HN 0.212 nan 8.210 nan 0.000 0.420 490 D N 0.854 121.271 120.400 0.029 0.000 2.117 490 D HA -0.137 4.503 4.640 0.000 0.000 0.197 490 D C 2.182 178.492 176.300 0.016 0.000 0.987 490 D CA 1.105 55.119 54.000 0.023 0.000 0.829 490 D CB -0.137 40.679 40.800 0.028 0.000 0.961 490 D HN 0.283 nan 8.370 nan 0.000 0.460 491 M N -0.336 119.273 119.600 0.016 0.000 2.700 491 M HA 0.043 4.523 4.480 0.000 0.000 0.249 491 M C 1.065 177.365 176.300 0.001 0.000 1.082 491 M CA 0.766 56.068 55.300 0.004 0.000 1.077 491 M CB -0.038 32.560 32.600 -0.004 0.000 1.477 491 M HN 0.083 nan 8.290 nan 0.000 0.529 492 G N 1.961 110.765 108.800 0.007 0.000 2.160 492 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 492 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 492 G C 0.028 174.931 174.900 0.006 0.000 1.008 492 G CA -0.165 44.938 45.100 0.006 0.000 0.724 492 G HN 0.539 nan 8.290 nan 0.000 0.514 493 I N 0.854 121.429 120.570 0.007 0.000 2.347 493 I HA 0.563 4.733 4.170 0.000 0.000 0.283 493 I C 0.140 176.266 176.117 0.015 0.000 1.058 493 I CA -0.819 60.486 61.300 0.009 0.000 1.202 493 I CB 0.569 38.572 38.000 0.006 0.000 1.386 493 I HN 0.259 nan 8.210 nan 0.000 0.475 494 L N 3.714 124.946 121.223 0.014 0.000 2.710 494 L HA 0.706 5.046 4.340 0.000 0.000 0.260 494 L C -1.697 175.183 176.870 0.016 0.000 0.993 494 L CA -0.798 54.052 54.840 0.017 0.000 0.877 494 L CB 1.800 43.870 42.059 0.018 0.000 1.461 494 L HN 0.102 nan 8.230 nan 0.000 0.413 495 D N -0.149 120.262 120.400 0.017 0.000 2.575 495 D HA 0.517 5.157 4.640 0.000 0.000 0.236 495 D C -2.809 173.502 176.300 0.019 0.000 1.075 495 D CA -1.264 52.747 54.000 0.018 0.000 0.860 495 D CB 2.200 43.010 40.800 0.017 0.000 1.475 495 D HN 0.351 nan 8.370 nan 0.000 0.474 496 P HA -0.015 nan 4.420 nan 0.000 0.269 496 P C 0.876 178.187 177.300 0.018 0.000 1.205 496 P CA 0.185 63.298 63.100 0.021 0.000 0.780 496 P CB 0.609 32.326 31.700 0.027 0.000 0.858 497 T N 0.797 115.360 114.554 0.015 0.000 2.812 497 T HA -0.131 4.219 4.350 0.000 0.000 0.264 497 T C 1.640 176.345 174.700 0.008 0.000 1.042 497 T CA 1.031 63.137 62.100 0.010 0.000 1.140 497 T CB -0.368 68.505 68.868 0.008 0.000 0.870 497 T HN 0.474 nan 8.240 nan 0.000 0.445 498 K N 0.931 121.337 120.400 0.010 0.000 2.049 498 K HA -0.229 4.091 4.320 0.000 0.000 0.219 498 K C 2.392 178.999 176.600 0.012 0.000 1.056 498 K CA 2.231 58.524 56.287 0.009 0.000 0.946 498 K CB -0.629 31.883 32.500 0.019 0.000 0.723 498 K HN 0.315 nan 8.250 nan 0.000 0.453 499 V N -0.329 119.599 119.914 0.023 0.000 2.295 499 V HA -0.188 3.932 4.120 0.000 0.000 0.246 499 V C 1.772 177.879 176.094 0.021 0.000 1.049 499 V CA 2.533 64.851 62.300 0.029 0.000 1.024 499 V CB -1.028 30.814 31.823 0.033 0.000 0.648 499 V HN 0.416 nan 8.190 nan 0.000 0.447 500 T N 0.128 114.691 114.554 0.015 0.000 2.946 500 T HA -0.147 4.203 4.350 0.000 0.000 0.271 500 T C 1.793 176.495 174.700 0.003 0.000 1.104 500 T CA 1.963 64.070 62.100 0.012 0.000 1.114 500 T CB -0.376 68.499 68.868 0.011 0.000 0.867 500 T HN 0.690 nan 8.240 nan 0.000 0.513 501 R N 0.921 121.417 120.500 -0.007 0.000 2.046 501 R HA -0.005 4.335 4.340 0.000 0.000 0.223 501 R C 2.633 178.902 176.300 -0.052 0.000 1.179 501 R CA 1.337 57.419 56.100 -0.029 0.000 0.952 501 R CB -0.513 29.765 30.300 -0.037 0.000 0.843 501 R HN 0.152 nan 8.270 nan 0.000 0.439 502 S N 0.933 116.597 115.700 -0.060 0.000 2.393 502 S HA -0.314 4.156 4.470 0.000 0.000 0.235 502 S C 2.055 176.654 174.600 -0.001 0.000 1.061 502 S CA 1.804 59.946 58.200 -0.097 0.000 1.129 502 S CB -0.653 62.561 63.200 0.024 0.000 1.011 502 S HN 0.617 nan 8.310 nan 0.000 0.436 503 A N 0.822 123.678 122.820 0.060 0.000 1.917 503 A HA -0.120 4.200 4.320 0.000 0.000 0.219 503 A C 2.147 179.764 177.584 0.055 0.000 1.182 503 A CA 1.804 53.891 52.037 0.084 0.000 0.633 503 A CB -0.688 18.346 19.000 0.056 0.000 0.819 503 A HN 0.435 nan 8.150 nan 0.000 0.448 504 L N -0.398 120.833 121.223 0.014 0.000 2.156 504 L HA -0.140 4.200 4.340 0.000 0.000 0.208 504 L C 2.418 179.283 176.870 -0.008 0.000 1.095 504 L CA 2.072 56.914 54.840 0.004 0.000 0.770 504 L CB -0.560 41.494 42.059 -0.007 0.000 0.914 504 L HN 0.519 nan 8.230 nan 0.000 0.439 505 Q N -1.782 117.984 119.800 -0.057 0.000 2.008 505 Q HA -0.167 4.173 4.340 0.000 0.000 0.196 505 Q C 2.192 178.179 176.000 -0.023 0.000 0.973 505 Q CA 1.641 57.388 55.803 -0.095 0.000 0.826 505 Q CB -0.480 28.121 28.738 -0.228 0.000 0.894 505 Q HN 0.416 nan 8.270 nan 0.000 0.439 506 Y N 1.042 121.344 120.300 0.003 0.000 2.193 506 Y HA -0.253 4.297 4.550 0.000 0.000 0.285 506 Y C 2.448 178.350 175.900 0.002 0.000 1.166 506 Y CA 0.968 59.069 58.100 0.003 0.000 1.181 506 Y CB -0.942 37.519 38.460 0.003 0.000 0.976 506 Y HN 0.186 nan 8.280 nan 0.000 0.520 507 A N -0.068 122.848 122.820 0.160 0.000 1.877 507 A HA -0.146 4.174 4.320 0.000 0.000 0.216 507 A C 2.538 180.161 177.584 0.065 0.000 1.186 507 A CA 2.070 54.160 52.037 0.088 0.000 0.620 507 A CB -1.273 17.762 19.000 0.059 0.000 0.822 507 A HN 0.400 nan 8.150 nan 0.000 0.443 508 A N -0.624 122.228 122.820 0.053 0.000 1.883 508 A HA -0.134 4.186 4.320 0.000 0.000 0.217 508 A C 2.460 180.070 177.584 0.043 0.000 1.186 508 A CA 2.361 54.419 52.037 0.035 0.000 0.624 508 A CB -1.237 17.773 19.000 0.016 0.000 0.822 508 A HN 0.687 nan 8.150 nan 0.000 0.444 509 S N -0.578 115.162 115.700 0.067 0.000 2.427 509 S HA -0.221 4.249 4.470 0.000 0.000 0.231 509 S C 1.906 176.539 174.600 0.056 0.000 1.045 509 S CA 2.384 60.628 58.200 0.073 0.000 1.154 509 S CB -0.938 62.344 63.200 0.136 0.000 1.093 509 S HN 0.398 nan 8.310 nan 0.000 0.422 510 V N 2.868 122.818 119.914 0.061 0.000 2.215 510 V HA -0.277 3.843 4.120 0.000 0.000 0.249 510 V C 2.947 179.057 176.094 0.026 0.000 1.054 510 V CA 2.411 64.733 62.300 0.037 0.000 1.012 510 V CB -1.715 30.127 31.823 0.031 0.000 0.639 510 V HN 0.747 nan 8.190 nan 0.000 0.448 511 A N 0.228 123.064 122.820 0.026 0.000 1.929 511 A HA -0.293 4.027 4.320 0.000 0.000 0.221 511 A C 2.362 179.955 177.584 0.014 0.000 1.211 511 A CA 2.765 54.812 52.037 0.018 0.000 0.657 511 A CB -1.575 17.436 19.000 0.018 0.000 0.827 511 A HN 0.663 nan 8.150 nan 0.000 0.462 512 G N -0.184 108.627 108.800 0.018 0.000 2.639 512 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 512 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 512 G C 1.514 176.421 174.900 0.011 0.000 1.267 512 G CA 1.259 46.367 45.100 0.013 0.000 0.801 512 G HN 0.512 nan 8.290 nan 0.000 0.592 513 L N -0.236 120.995 121.223 0.013 0.000 2.030 513 L HA -0.281 4.059 4.340 0.000 0.000 0.222 513 L C 3.148 180.021 176.870 0.005 0.000 1.082 513 L CA 2.000 56.846 54.840 0.010 0.000 0.785 513 L CB -0.609 41.458 42.059 0.013 0.000 0.895 513 L HN 0.277 nan 8.230 nan 0.000 0.439 514 M N -0.621 118.982 119.600 0.005 0.000 2.213 514 M HA -0.179 4.301 4.480 0.000 0.000 0.263 514 M C 2.197 178.496 176.300 -0.002 0.000 1.062 514 M CA 1.702 57.001 55.300 -0.001 0.000 1.105 514 M CB -0.308 32.292 32.600 0.000 0.000 1.385 514 M HN 0.237 nan 8.290 nan 0.000 0.417 515 I N -0.438 120.132 120.570 0.001 0.000 2.830 515 I HA -0.132 4.038 4.170 0.000 0.000 0.263 515 I C 1.298 177.414 176.117 -0.002 0.000 1.230 515 I CA 0.937 62.237 61.300 -0.000 0.000 1.480 515 I CB -0.530 37.471 38.000 0.002 0.000 1.095 515 I HN 0.313 nan 8.210 nan 0.000 0.455 516 T N -2.472 112.081 114.554 -0.001 0.000 3.268 516 T HA 0.283 4.633 4.350 0.000 0.000 0.258 516 T C 0.191 174.889 174.700 -0.003 0.000 0.966 516 T CA -0.402 61.697 62.100 -0.003 0.000 0.952 516 T CB -0.208 68.659 68.868 -0.001 0.000 1.132 516 T HN -0.106 nan 8.240 nan 0.000 0.536 517 T N 1.454 116.005 114.554 -0.004 0.000 2.824 517 T HA 0.453 4.803 4.350 0.000 0.000 0.282 517 T C 0.262 174.962 174.700 0.001 0.000 0.993 517 T CA -0.644 61.454 62.100 -0.004 0.000 0.967 517 T CB 2.133 70.995 68.868 -0.010 0.000 0.960 517 T HN 0.100 nan 8.240 nan 0.000 0.441 518 E N 0.373 120.580 120.200 0.013 0.000 2.514 518 E HA 0.182 4.532 4.350 0.000 0.000 0.215 518 E C 0.007 176.685 176.600 0.130 0.000 0.946 518 E CA 0.115 56.536 56.400 0.035 0.000 1.038 518 E CB 0.930 30.623 29.700 -0.012 0.000 1.069 518 E HN 0.553 nan 8.360 nan 0.000 0.503 519 C N 1.055 120.428 119.300 0.122 0.000 2.686 519 C HA 0.688 5.148 4.460 0.000 0.000 0.318 519 C C -1.220 173.793 174.990 0.038 0.000 1.160 519 C CA -0.578 58.579 59.018 0.232 0.000 1.396 519 C CB 0.277 28.230 27.740 0.354 0.000 1.924 519 C HN 0.105 nan 8.230 nan 0.000 0.471 520 M N 5.393 124.934 119.600 -0.098 0.000 2.395 520 M HA 0.555 5.035 4.480 0.000 0.000 0.307 520 M C -1.156 175.076 176.300 -0.113 0.000 1.091 520 M CA -0.627 54.560 55.300 -0.188 0.000 0.919 520 M CB 2.141 34.444 32.600 -0.495 0.000 1.662 520 M HN 0.369 nan 8.290 nan 0.000 0.440 521 V N 1.751 121.679 119.914 0.024 0.000 2.380 521 V HA 0.517 4.637 4.120 0.000 0.000 0.286 521 V C -0.336 175.847 176.094 0.149 0.000 1.015 521 V CA -0.307 62.049 62.300 0.093 0.000 0.834 521 V CB 1.740 33.603 31.823 0.066 0.000 1.009 521 V HN 0.973 nan 8.190 nan 0.000 0.428 522 T N 2.426 117.114 114.554 0.224 0.000 2.887 522 T HA 0.481 4.831 4.350 0.000 0.000 0.292 522 T C -0.566 174.157 174.700 0.039 0.000 1.087 522 T CA -0.480 61.701 62.100 0.136 0.000 1.009 522 T CB 1.796 70.760 68.868 0.159 0.000 1.203 522 T HN 0.629 nan 8.240 nan 0.000 0.518 523 D N 0.948 121.346 120.400 -0.002 0.000 2.354 523 D HA 0.310 4.950 4.640 0.000 0.000 0.238 523 D C -0.263 175.995 176.300 -0.069 0.000 1.250 523 D CA -0.063 53.921 54.000 -0.027 0.000 0.911 523 D CB 0.272 41.056 40.800 -0.026 0.000 1.163 523 D HN 0.186 nan 8.370 nan 0.000 0.456 524 L N 2.384 123.571 121.223 -0.060 0.000 2.350 524 L HA 0.274 4.614 4.340 0.000 0.000 0.275 524 L C -1.749 175.068 176.870 -0.088 0.000 1.099 524 L CA -1.869 52.924 54.840 -0.080 0.000 0.808 524 L CB 0.756 42.783 42.059 -0.052 0.000 1.149 524 L HN 0.319 nan 8.230 nan 0.000 0.442 525 P HA -0.067 nan 4.420 nan 0.000 0.314 525 P C -0.833 176.426 177.300 -0.068 0.000 1.521 525 P CA 0.772 63.812 63.100 -0.100 0.000 0.754 525 P CB -0.228 31.403 31.700 -0.115 0.000 1.692 526 K N 0.000 120.367 120.400 -0.055 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 526 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543