REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nwc_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 3.077 125.898 122.820 0.002 0.000 2.462 3 A HA 0.616 4.936 4.320 0.000 0.000 0.243 3 A C 0.294 177.881 177.584 0.006 0.000 1.076 3 A CA 0.147 52.189 52.037 0.008 0.000 0.773 3 A CB 0.232 19.239 19.000 0.013 0.000 1.010 3 A HN 0.629 nan 8.150 nan 0.000 0.493 4 K N 1.161 121.570 120.400 0.014 0.000 2.221 4 K HA 0.407 4.727 4.320 0.000 0.000 0.243 4 K C -1.327 175.297 176.600 0.041 0.000 0.968 4 K CA -0.708 55.585 56.287 0.011 0.000 0.846 4 K CB 1.638 34.142 32.500 0.007 0.000 1.141 4 K HN 0.698 nan 8.250 nan 0.000 0.434 5 D N 1.352 121.783 120.400 0.053 0.000 2.349 5 D HA 0.296 4.936 4.640 0.000 0.000 0.232 5 D C -1.186 175.269 176.300 0.258 0.000 1.071 5 D CA -0.520 53.579 54.000 0.165 0.000 0.832 5 D CB 1.049 41.972 40.800 0.206 0.000 1.086 5 D HN 0.056 nan 8.370 nan 0.000 0.504 6 V N 4.419 124.434 119.914 0.169 0.000 2.448 6 V HA 0.463 4.584 4.120 0.000 0.000 0.295 6 V C 0.263 176.269 176.094 -0.147 0.000 1.025 6 V CA -0.768 61.537 62.300 0.009 0.000 0.859 6 V CB 1.722 33.503 31.823 -0.069 0.000 0.988 6 V HN 0.345 nan 8.190 nan 0.000 0.431 7 K N 3.498 123.690 120.400 -0.347 0.000 2.318 7 K HA 0.755 5.075 4.320 0.000 0.000 0.249 7 K C -1.581 174.684 176.600 -0.559 0.000 0.942 7 K CA -0.516 55.508 56.287 -0.437 0.000 0.808 7 K CB 2.469 34.546 32.500 -0.705 0.000 1.189 7 K HN 0.462 nan 8.250 nan 0.000 0.428 8 F N -0.211 119.687 119.950 -0.086 0.000 2.598 8 F HA 0.406 4.933 4.527 0.000 0.000 0.327 8 F C 1.306 177.077 175.800 -0.049 0.000 1.057 8 F CA 0.003 57.976 58.000 -0.045 0.000 0.957 8 F CB 1.546 40.529 39.000 -0.029 0.000 1.278 8 F HN 0.818 nan 8.300 nan 0.000 0.484 9 G N 1.643 110.552 108.800 0.181 0.000 2.684 9 G HA2 -0.469 3.491 3.960 0.000 0.000 0.342 9 G HA3 -0.469 3.491 3.960 0.000 0.000 0.342 9 G C 1.308 176.231 174.900 0.039 0.000 1.316 9 G CA 0.996 46.152 45.100 0.092 0.000 0.994 9 G HN 0.867 nan 8.290 nan 0.000 0.541 10 N N 0.395 119.111 118.700 0.027 0.000 2.061 10 N HA -0.208 4.532 4.740 0.000 0.000 0.193 10 N C 1.872 177.374 175.510 -0.012 0.000 1.030 10 N CA 2.361 55.416 53.050 0.007 0.000 0.856 10 N CB -0.329 38.161 38.487 0.005 0.000 1.023 10 N HN 0.574 nan 8.380 nan 0.000 0.424 11 D N 0.462 120.851 120.400 -0.019 0.000 2.116 11 D HA -0.123 4.517 4.640 0.000 0.000 0.193 11 D C 1.871 178.101 176.300 -0.116 0.000 0.998 11 D CA 1.626 55.588 54.000 -0.063 0.000 0.836 11 D CB -0.409 40.353 40.800 -0.062 0.000 0.951 11 D HN 0.419 nan 8.370 nan 0.000 0.449 12 A N 0.863 123.615 122.820 -0.113 0.000 1.877 12 A HA -0.208 4.112 4.320 0.000 0.000 0.216 12 A C 2.248 179.796 177.584 -0.060 0.000 1.186 12 A CA 2.348 54.301 52.037 -0.140 0.000 0.620 12 A CB -0.682 18.257 19.000 -0.102 0.000 0.822 12 A HN 0.503 nan 8.150 nan 0.000 0.443 13 R N 0.151 120.635 120.500 -0.026 0.000 2.193 13 R HA 0.010 4.350 4.340 0.000 0.000 0.213 13 R C 1.690 177.989 176.300 -0.002 0.000 1.055 13 R CA 1.307 57.406 56.100 -0.003 0.000 0.995 13 R CB -1.010 29.295 30.300 0.007 0.000 0.893 13 R HN 0.461 nan 8.270 nan 0.000 0.459 14 V N -0.601 119.305 119.914 -0.013 0.000 2.427 14 V HA -0.089 4.031 4.120 0.000 0.000 0.248 14 V C 1.962 178.055 176.094 -0.001 0.000 1.051 14 V CA 1.120 63.416 62.300 -0.008 0.000 1.048 14 V CB -0.435 31.380 31.823 -0.013 0.000 0.666 14 V HN 0.081 nan 8.190 nan 0.000 0.456 15 K N -0.055 120.338 120.400 -0.012 0.000 2.057 15 K HA -0.084 4.236 4.320 0.000 0.000 0.207 15 K C 2.175 178.806 176.600 0.052 0.000 1.049 15 K CA 2.208 58.507 56.287 0.020 0.000 0.931 15 K CB -0.522 31.982 32.500 0.006 0.000 0.714 15 K HN 0.543 nan 8.250 nan 0.000 0.440 16 M N 0.526 120.154 119.600 0.047 0.000 2.086 16 M HA -0.184 4.296 4.480 0.000 0.000 0.261 16 M C 2.136 178.458 176.300 0.036 0.000 1.067 16 M CA 1.178 56.508 55.300 0.051 0.000 1.116 16 M CB -0.149 32.477 32.600 0.044 0.000 1.348 16 M HN 0.060 nan 8.290 nan 0.000 0.407 17 L N 0.205 121.443 121.223 0.025 0.000 2.012 17 L HA -0.205 4.135 4.340 0.000 0.000 0.210 17 L C 2.350 179.232 176.870 0.021 0.000 1.073 17 L CA 1.978 56.830 54.840 0.020 0.000 0.748 17 L CB -0.716 41.352 42.059 0.015 0.000 0.891 17 L HN 0.258 nan 8.230 nan 0.000 0.431 18 R N -0.599 119.914 120.500 0.022 0.000 2.105 18 R HA -0.117 4.223 4.340 0.000 0.000 0.239 18 R C 2.185 178.500 176.300 0.025 0.000 1.135 18 R CA 1.505 57.618 56.100 0.022 0.000 0.967 18 R CB -0.839 29.475 30.300 0.023 0.000 0.861 18 R HN 0.548 nan 8.270 nan 0.000 0.442 19 G N -0.147 108.672 108.800 0.032 0.000 2.418 19 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 19 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 19 G C 1.369 176.282 174.900 0.022 0.000 1.158 19 G CA 0.921 46.039 45.100 0.030 0.000 0.771 19 G HN 0.361 nan 8.290 nan 0.000 0.545 20 V N -0.163 119.764 119.914 0.022 0.000 2.667 20 V HA -0.061 4.059 4.120 0.000 0.000 0.252 20 V C 2.196 178.299 176.094 0.016 0.000 1.065 20 V CA 2.071 64.382 62.300 0.018 0.000 1.083 20 V CB -0.516 31.319 31.823 0.020 0.000 0.692 20 V HN 0.172 nan 8.190 nan 0.000 0.468 21 N N 1.146 119.855 118.700 0.016 0.000 2.120 21 N HA -0.103 4.638 4.740 0.000 0.000 0.188 21 N C 1.803 177.320 175.510 0.012 0.000 1.024 21 N CA 1.891 54.949 53.050 0.013 0.000 0.852 21 N CB -0.609 37.886 38.487 0.013 0.000 1.003 21 N HN 0.519 nan 8.380 nan 0.000 0.424 22 V N 1.347 121.269 119.914 0.012 0.000 2.295 22 V HA -0.176 3.944 4.120 0.000 0.000 0.246 22 V C 2.383 178.482 176.094 0.008 0.000 1.049 22 V CA 1.090 63.396 62.300 0.010 0.000 1.024 22 V CB -0.647 31.182 31.823 0.011 0.000 0.648 22 V HN 0.192 nan 8.190 nan 0.000 0.447 23 L N 1.077 122.306 121.223 0.009 0.000 1.970 23 L HA -0.112 4.228 4.340 0.000 0.000 0.212 23 L C 2.474 179.349 176.870 0.007 0.000 1.071 23 L CA 2.565 57.409 54.840 0.007 0.000 0.751 23 L CB -1.032 41.032 42.059 0.007 0.000 0.889 23 L HN 0.207 nan 8.230 nan 0.000 0.432 24 A N -0.820 122.005 122.820 0.009 0.000 1.902 24 A HA -0.223 4.097 4.320 0.000 0.000 0.217 24 A C 1.982 179.571 177.584 0.008 0.000 1.181 24 A CA 1.911 53.954 52.037 0.010 0.000 0.623 24 A CB -0.971 18.036 19.000 0.012 0.000 0.818 24 A HN 0.578 nan 8.150 nan 0.000 0.443 25 D N 0.017 120.422 120.400 0.008 0.000 2.178 25 D HA -0.015 4.625 4.640 0.000 0.000 0.201 25 D C 2.097 178.400 176.300 0.006 0.000 0.980 25 D CA 1.372 55.377 54.000 0.007 0.000 0.842 25 D CB -0.327 40.477 40.800 0.007 0.000 0.948 25 D HN 0.449 nan 8.370 nan 0.000 0.472 26 A N 0.125 122.947 122.820 0.005 0.000 1.929 26 A HA -0.046 4.274 4.320 0.000 0.000 0.216 26 A C 2.388 179.974 177.584 0.003 0.000 1.176 26 A CA 0.782 52.821 52.037 0.003 0.000 0.628 26 A CB -0.302 18.700 19.000 0.003 0.000 0.816 26 A HN 0.157 nan 8.150 nan 0.000 0.444 27 V N 0.868 120.784 119.914 0.003 0.000 2.685 27 V HA -0.128 3.992 4.120 0.000 0.000 0.244 27 V C 2.492 178.588 176.094 0.004 0.000 1.054 27 V CA 1.794 64.095 62.300 0.003 0.000 1.076 27 V CB -0.287 31.537 31.823 0.002 0.000 0.725 27 V HN 0.797 nan 8.190 nan 0.000 0.467 28 K N 1.358 121.762 120.400 0.006 0.000 2.283 28 K HA -0.099 4.221 4.320 0.000 0.000 0.202 28 K C 1.781 178.385 176.600 0.007 0.000 1.048 28 K CA 1.854 58.146 56.287 0.008 0.000 0.948 28 K CB -0.546 31.959 32.500 0.009 0.000 0.742 28 K HN 0.490 nan 8.250 nan 0.000 0.458 29 V N 0.101 120.019 119.914 0.005 0.000 3.141 29 V HA -0.103 4.017 4.120 0.000 0.000 0.265 29 V C 2.118 178.214 176.094 0.004 0.000 1.126 29 V CA 1.654 63.957 62.300 0.005 0.000 1.141 29 V CB -1.057 30.769 31.823 0.004 0.000 0.743 29 V HN 0.517 nan 8.190 nan 0.000 0.492 30 T N -2.447 112.108 114.554 0.002 0.000 3.100 30 T HA 0.256 4.607 4.350 0.000 0.000 0.253 30 T C 0.521 175.222 174.700 0.001 0.000 1.118 30 T CA -0.115 61.985 62.100 0.000 0.000 1.058 30 T CB -0.194 68.672 68.868 -0.002 0.000 0.953 30 T HN 0.327 nan 8.240 nan 0.000 0.515 31 L N 2.542 123.767 121.223 0.004 0.000 2.367 31 L HA 0.574 4.915 4.340 0.000 0.000 0.275 31 L C 0.932 177.805 176.870 0.006 0.000 1.129 31 L CA 1.455 56.299 54.840 0.006 0.000 0.839 31 L CB -0.231 41.834 42.059 0.010 0.000 1.133 31 L HN 0.692 nan 8.230 nan 0.000 0.453 32 G N 4.424 113.225 108.800 0.002 0.000 2.757 32 G HA2 -0.181 3.779 3.960 0.000 0.000 0.638 32 G HA3 -0.181 3.779 3.960 0.000 0.000 0.638 32 G C -2.018 172.877 174.900 -0.010 0.000 1.344 32 G CA -0.390 44.709 45.100 -0.001 0.000 0.855 32 G HN 0.509 nan 8.290 nan 0.000 0.537 33 P HA 0.044 nan 4.420 nan 0.000 0.217 33 P C 1.248 178.537 177.300 -0.020 0.000 1.150 33 P CA 1.431 64.514 63.100 -0.028 0.000 0.832 33 P CB 0.085 31.756 31.700 -0.048 0.000 0.787 34 K N 0.173 120.566 120.400 -0.012 0.000 2.684 34 K HA 0.233 4.553 4.320 0.000 0.000 0.215 34 K C 0.766 177.365 176.600 -0.000 0.000 1.073 34 K CA -0.299 55.985 56.287 -0.005 0.000 1.197 34 K CB -0.081 32.419 32.500 0.001 0.000 0.955 34 K HN 0.086 nan 8.250 nan 0.000 0.473 35 G N 1.414 110.213 108.800 -0.002 0.000 2.432 35 G HA2 -0.002 3.958 3.960 0.000 0.000 0.239 35 G HA3 -0.002 3.958 3.960 0.000 0.000 0.239 35 G C 0.186 175.085 174.900 -0.002 0.000 1.291 35 G CA -0.411 44.689 45.100 -0.001 0.000 0.863 35 G HN 0.178 nan 8.290 nan 0.000 0.560 36 R N 1.173 121.673 120.500 0.000 0.000 2.546 36 R HA 0.170 4.510 4.340 0.000 0.000 0.266 36 R C 0.092 176.391 176.300 -0.001 0.000 1.086 36 R CA -0.638 55.462 56.100 -0.000 0.000 1.160 36 R CB 0.392 30.693 30.300 0.001 0.000 1.138 36 R HN 0.634 nan 8.270 nan 0.000 0.567 37 N N -0.768 117.931 118.700 -0.002 0.000 2.529 37 N HA 0.242 4.982 4.740 0.000 0.000 0.278 37 N C -0.890 174.619 175.510 -0.001 0.000 1.146 37 N CA -0.325 52.723 53.050 -0.002 0.000 0.980 37 N CB 1.188 39.674 38.487 -0.002 0.000 1.124 37 N HN 0.107 nan 8.380 nan 0.000 0.458 38 V N 2.117 122.030 119.914 -0.002 0.000 2.495 38 V HA 0.349 4.469 4.120 0.000 0.000 0.298 38 V C -0.309 175.784 176.094 -0.001 0.000 1.031 38 V CA -0.815 61.484 62.300 -0.001 0.000 0.871 38 V CB 1.776 33.598 31.823 -0.001 0.000 0.988 38 V HN 0.324 nan 8.190 nan 0.000 0.432 39 V N 6.407 126.320 119.914 -0.001 0.000 2.370 39 V HA 0.465 4.585 4.120 0.000 0.000 0.279 39 V C -0.233 175.860 176.094 -0.000 0.000 1.029 39 V CA -0.411 61.889 62.300 -0.001 0.000 0.870 39 V CB 1.306 33.129 31.823 -0.001 0.000 0.984 39 V HN 0.627 nan 8.190 nan 0.000 0.451 40 L N 3.960 125.183 121.223 0.001 0.000 2.298 40 L HA 0.531 4.871 4.340 0.000 0.000 0.284 40 L C -0.121 176.751 176.870 0.003 0.000 1.013 40 L CA -0.506 54.335 54.840 0.001 0.000 0.824 40 L CB 1.553 43.613 42.059 0.001 0.000 1.221 40 L HN 0.513 nan 8.230 nan 0.000 0.418 41 D N 3.507 123.908 120.400 0.001 0.000 2.357 41 D HA 0.373 5.014 4.640 0.000 0.000 0.242 41 D C -0.561 175.743 176.300 0.006 0.000 1.153 41 D CA 0.058 54.059 54.000 0.001 0.000 0.918 41 D CB 0.868 41.665 40.800 -0.005 0.000 1.181 41 D HN 0.530 nan 8.370 nan 0.000 0.435 42 K N -0.192 120.213 120.400 0.010 0.000 2.536 42 K HA 0.425 4.745 4.320 0.000 0.000 0.269 42 K C 0.231 176.838 176.600 0.012 0.000 0.965 42 K CA -0.775 55.526 56.287 0.023 0.000 0.860 42 K CB 1.298 33.826 32.500 0.045 0.000 1.423 42 K HN 0.161 nan 8.250 nan 0.000 0.438 43 S N 0.509 116.219 115.700 0.017 0.000 2.348 43 S HA -0.025 4.445 4.470 0.000 0.000 0.221 43 S C 0.241 174.737 174.600 -0.173 0.000 1.033 43 S CA 1.054 59.207 58.200 -0.079 0.000 1.010 43 S CB -0.436 62.730 63.200 -0.056 0.000 0.891 43 S HN 0.420 nan 8.310 nan 0.000 0.442 44 F N 1.246 121.194 119.950 -0.004 0.000 2.404 44 F HA 0.566 5.093 4.527 0.000 0.000 0.339 44 F C 1.261 177.058 175.800 -0.004 0.000 1.105 44 F CA 0.418 58.416 58.000 -0.003 0.000 1.087 44 F CB 0.969 39.967 39.000 -0.003 0.000 1.143 44 F HN 0.438 nan 8.300 nan 0.000 0.491 45 G N 1.481 110.378 108.800 0.162 0.000 2.553 45 G HA2 0.088 4.048 3.960 0.000 0.000 0.242 45 G HA3 0.088 4.048 3.960 0.000 0.000 0.242 45 G C -0.818 174.111 174.900 0.049 0.000 1.277 45 G CA -0.535 44.624 45.100 0.098 0.000 0.910 45 G HN 1.128 nan 8.290 nan 0.000 0.576 46 A N 0.746 123.590 122.820 0.039 0.000 2.295 46 A HA 0.863 5.184 4.320 0.000 0.000 0.318 46 A C -1.728 175.868 177.584 0.020 0.000 1.134 46 A CA -0.527 51.523 52.037 0.022 0.000 0.827 46 A CB 0.587 19.598 19.000 0.017 0.000 1.136 46 A HN 0.734 nan 8.150 nan 0.000 0.493 47 P HA 0.286 nan 4.420 nan 0.000 0.272 47 P C -0.363 176.943 177.300 0.009 0.000 1.240 47 P CA -0.001 63.105 63.100 0.010 0.000 0.791 47 P CB 0.396 32.098 31.700 0.004 0.000 0.978 48 T N 1.944 116.503 114.554 0.008 0.000 2.771 48 T HA 0.442 4.792 4.350 0.000 0.000 0.291 48 T C 0.309 175.010 174.700 0.002 0.000 0.954 48 T CA -0.140 61.963 62.100 0.005 0.000 1.045 48 T CB -0.169 68.702 68.868 0.005 0.000 0.917 48 T HN 0.168 nan 8.240 nan 0.000 0.484 49 I N 2.933 123.504 120.570 0.001 0.000 2.339 49 I HA 0.476 4.646 4.170 0.000 0.000 0.290 49 I C 0.510 176.625 176.117 -0.003 0.000 0.994 49 I CA -0.364 60.935 61.300 -0.001 0.000 1.191 49 I CB 1.643 39.642 38.000 -0.001 0.000 1.343 49 I HN 0.488 nan 8.210 nan 0.000 0.458 50 T N 4.472 119.024 114.554 -0.004 0.000 2.894 50 T HA 0.383 4.733 4.350 0.000 0.000 0.309 50 T C -0.031 174.665 174.700 -0.006 0.000 1.208 50 T CA -0.629 61.468 62.100 -0.006 0.000 1.016 50 T CB 1.545 70.409 68.868 -0.006 0.000 1.192 50 T HN 0.630 nan 8.240 nan 0.000 0.491 51 K N 1.490 121.886 120.400 -0.007 0.000 2.455 51 K HA 0.201 4.521 4.320 0.000 0.000 0.206 51 K C -0.441 176.154 176.600 -0.008 0.000 1.027 51 K CA -0.346 55.937 56.287 -0.007 0.000 1.113 51 K CB 0.498 32.993 32.500 -0.008 0.000 0.850 51 K HN 0.372 nan 8.250 nan 0.000 0.503 52 D N 0.540 120.934 120.400 -0.009 0.000 2.380 52 D HA 0.085 4.725 4.640 0.000 0.000 0.230 52 D C 1.062 177.356 176.300 -0.009 0.000 1.154 52 D CA -0.074 53.919 54.000 -0.011 0.000 0.859 52 D CB 1.397 42.189 40.800 -0.014 0.000 1.045 52 D HN 0.277 nan 8.370 nan 0.000 0.495 53 G N 2.627 111.422 108.800 -0.008 0.000 2.462 53 G HA2 -0.202 3.759 3.960 0.000 0.000 0.220 53 G HA3 -0.202 3.759 3.960 0.000 0.000 0.220 53 G C 1.577 176.473 174.900 -0.008 0.000 1.121 53 G CA 0.489 45.586 45.100 -0.006 0.000 0.758 53 G HN 0.479 nan 8.290 nan 0.000 0.559 54 V N 0.979 120.886 119.914 -0.011 0.000 2.307 54 V HA -0.157 3.964 4.120 0.000 0.000 0.245 54 V C 3.073 179.159 176.094 -0.013 0.000 1.045 54 V CA 2.186 64.478 62.300 -0.014 0.000 1.024 54 V CB -0.453 31.360 31.823 -0.016 0.000 0.651 54 V HN 0.373 nan 8.190 nan 0.000 0.449 55 S N -0.095 115.597 115.700 -0.013 0.000 2.382 55 S HA -0.149 4.321 4.470 0.000 0.000 0.228 55 S C 1.985 176.579 174.600 -0.010 0.000 1.027 55 S CA 1.395 59.588 58.200 -0.012 0.000 0.991 55 S CB -0.165 63.029 63.200 -0.011 0.000 0.823 55 S HN 0.386 nan 8.310 nan 0.000 0.469 56 V N 2.066 121.975 119.914 -0.008 0.000 2.307 56 V HA -0.162 3.959 4.120 0.000 0.000 0.245 56 V C 2.716 178.807 176.094 -0.006 0.000 1.045 56 V CA 1.629 63.925 62.300 -0.006 0.000 1.024 56 V CB -1.294 30.527 31.823 -0.004 0.000 0.651 56 V HN 0.533 nan 8.190 nan 0.000 0.449 57 A N 0.053 122.868 122.820 -0.008 0.000 1.908 57 A HA -0.306 4.015 4.320 0.000 0.000 0.218 57 A C 2.405 179.983 177.584 -0.011 0.000 1.181 57 A CA 2.291 54.323 52.037 -0.008 0.000 0.627 57 A CB -0.671 18.322 19.000 -0.011 0.000 0.818 57 A HN 0.476 nan 8.150 nan 0.000 0.445 58 R N -0.532 119.960 120.500 -0.013 0.000 2.117 58 R HA -0.164 4.176 4.340 0.000 0.000 0.243 58 R C 1.578 177.870 176.300 -0.014 0.000 1.143 58 R CA 1.678 57.768 56.100 -0.016 0.000 0.968 58 R CB -0.136 30.152 30.300 -0.019 0.000 0.863 58 R HN 0.500 nan 8.270 nan 0.000 0.444 59 E N 0.195 120.389 120.200 -0.010 0.000 2.371 59 E HA -0.029 4.321 4.350 0.000 0.000 0.194 59 E C 0.285 176.882 176.600 -0.005 0.000 1.012 59 E CA 0.208 56.604 56.400 -0.006 0.000 0.860 59 E CB 0.185 29.883 29.700 -0.004 0.000 0.811 59 E HN 0.262 nan 8.360 nan 0.000 0.502 60 I N 2.306 122.873 120.570 -0.005 0.000 2.421 60 I HA 0.098 4.268 4.170 0.000 0.000 0.291 60 I C 0.398 176.513 176.117 -0.004 0.000 1.089 60 I CA 0.393 61.691 61.300 -0.003 0.000 1.354 60 I CB -0.117 37.882 38.000 -0.002 0.000 1.413 60 I HN -0.044 nan 8.210 nan 0.000 0.513 61 E N 7.020 127.218 120.200 -0.003 0.000 2.321 61 E HA 0.555 4.906 4.350 0.000 0.000 0.278 61 E C -1.753 174.845 176.600 -0.003 0.000 0.902 61 E CA -0.618 55.779 56.400 -0.005 0.000 0.758 61 E CB 2.258 31.954 29.700 -0.006 0.000 1.213 61 E HN 0.429 nan 8.360 nan 0.000 0.426 62 L N 3.085 124.306 121.223 -0.003 0.000 2.330 62 L HA 0.403 4.743 4.340 0.000 0.000 0.271 62 L C 1.392 178.261 176.870 -0.003 0.000 1.013 62 L CA -0.572 54.269 54.840 0.001 0.000 0.816 62 L CB 1.725 43.789 42.059 0.009 0.000 1.287 62 L HN 0.734 nan 8.230 nan 0.000 0.435 63 E N 0.589 120.790 120.200 0.002 0.000 2.046 63 E HA -0.161 4.189 4.350 0.000 0.000 0.190 63 E C 0.415 177.017 176.600 0.002 0.000 0.982 63 E CA 0.556 56.956 56.400 0.000 0.000 0.800 63 E CB 0.278 29.980 29.700 0.005 0.000 0.756 63 E HN 0.639 nan 8.360 nan 0.000 0.449 64 D N 0.742 121.155 120.400 0.021 0.000 2.412 64 D HA -0.054 4.586 4.640 0.000 0.000 0.257 64 D C 0.430 176.741 176.300 0.018 0.000 1.217 64 D CA 0.274 54.302 54.000 0.046 0.000 0.897 64 D CB 0.887 41.737 40.800 0.083 0.000 1.132 64 D HN 0.095 nan 8.370 nan 0.000 0.493 65 K N 2.936 123.305 120.400 -0.052 0.000 2.211 65 K HA -0.112 4.208 4.320 0.000 0.000 0.203 65 K C 1.630 178.086 176.600 -0.240 0.000 1.050 65 K CA 0.945 57.121 56.287 -0.184 0.000 0.945 65 K CB 0.119 32.440 32.500 -0.299 0.000 0.732 65 K HN 0.428 nan 8.250 nan 0.000 0.451 66 F N 1.548 121.489 119.950 -0.016 0.000 2.187 66 F HA -0.048 4.479 4.527 0.000 0.000 0.295 66 F C 2.157 177.948 175.800 -0.014 0.000 1.091 66 F CA 0.980 58.968 58.000 -0.020 0.000 1.308 66 F CB -0.246 38.740 39.000 -0.023 0.000 1.030 66 F HN 0.009 nan 8.300 nan 0.000 0.487 67 E N 0.100 120.404 120.200 0.174 0.000 2.077 67 E HA -0.256 4.095 4.350 0.000 0.000 0.193 67 E C 1.818 178.447 176.600 0.050 0.000 0.989 67 E CA 1.345 57.801 56.400 0.092 0.000 0.800 67 E CB -0.361 29.381 29.700 0.071 0.000 0.746 67 E HN 0.303 nan 8.360 nan 0.000 0.452 68 N N 0.737 119.452 118.700 0.024 0.000 2.104 68 N HA -0.170 4.570 4.740 0.000 0.000 0.190 68 N C 1.763 177.271 175.510 -0.003 0.000 1.024 68 N CA 1.314 54.364 53.050 -0.001 0.000 0.853 68 N CB -0.033 38.440 38.487 -0.024 0.000 1.008 68 N HN 0.059 nan 8.380 nan 0.000 0.424 69 M N -0.472 119.123 119.600 -0.009 0.000 2.082 69 M HA -0.101 4.379 4.480 0.000 0.000 0.258 69 M C 2.154 178.465 176.300 0.018 0.000 1.069 69 M CA 1.861 57.159 55.300 -0.004 0.000 1.102 69 M CB -0.741 31.857 32.600 -0.003 0.000 1.336 69 M HN 0.352 nan 8.290 nan 0.000 0.404 70 G N -0.147 108.674 108.800 0.036 0.000 2.514 70 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 70 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 70 G C 1.585 176.498 174.900 0.022 0.000 1.198 70 G CA 1.305 46.425 45.100 0.034 0.000 0.780 70 G HN 0.574 nan 8.290 nan 0.000 0.565 71 A N -0.210 122.621 122.820 0.018 0.000 1.883 71 A HA -0.120 4.201 4.320 0.000 0.000 0.217 71 A C 2.420 180.008 177.584 0.005 0.000 1.186 71 A CA 2.216 54.260 52.037 0.011 0.000 0.624 71 A CB -0.448 18.556 19.000 0.008 0.000 0.822 71 A HN 0.344 nan 8.150 nan 0.000 0.444 72 Q N -0.831 118.970 119.800 0.002 0.000 2.167 72 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 72 Q C 2.109 178.109 176.000 0.000 0.000 0.970 72 Q CA 1.356 57.158 55.803 -0.003 0.000 0.855 72 Q CB -0.514 28.219 28.738 -0.008 0.000 0.911 72 Q HN 0.780 nan 8.270 nan 0.000 0.438 73 M N -0.323 119.281 119.600 0.007 0.000 2.086 73 M HA -0.143 4.337 4.480 0.000 0.000 0.261 73 M C 2.236 178.544 176.300 0.014 0.000 1.067 73 M CA 1.473 56.781 55.300 0.012 0.000 1.116 73 M CB -0.263 32.348 32.600 0.019 0.000 1.348 73 M HN 0.170 nan 8.290 nan 0.000 0.407 74 V N -0.511 119.412 119.914 0.014 0.000 2.591 74 V HA -0.174 3.946 4.120 0.000 0.000 0.249 74 V C 1.944 178.039 176.094 0.001 0.000 1.053 74 V CA 1.618 63.927 62.300 0.015 0.000 1.068 74 V CB -0.454 31.382 31.823 0.020 0.000 0.689 74 V HN 0.402 nan 8.190 nan 0.000 0.462 75 K N -0.220 120.178 120.400 -0.004 0.000 2.044 75 K HA -0.202 4.118 4.320 0.000 0.000 0.210 75 K C 2.352 178.935 176.600 -0.029 0.000 1.049 75 K CA 2.126 58.405 56.287 -0.015 0.000 0.927 75 K CB -0.223 32.270 32.500 -0.012 0.000 0.713 75 K HN 0.525 nan 8.250 nan 0.000 0.443 76 E N 0.299 120.484 120.200 -0.024 0.000 2.051 76 E HA -0.166 4.184 4.350 0.000 0.000 0.192 76 E C 2.073 178.632 176.600 -0.068 0.000 0.991 76 E CA 1.236 57.615 56.400 -0.035 0.000 0.799 76 E CB 0.022 29.713 29.700 -0.015 0.000 0.748 76 E HN 0.076 nan 8.360 nan 0.000 0.449 77 V N 1.131 121.018 119.914 -0.045 0.000 2.379 77 V HA -0.189 3.931 4.120 0.000 0.000 0.245 77 V C 2.445 178.439 176.094 -0.166 0.000 1.044 77 V CA 1.570 63.834 62.300 -0.060 0.000 1.036 77 V CB -0.746 31.115 31.823 0.064 0.000 0.664 77 V HN 0.245 nan 8.190 nan 0.000 0.453 78 A N 0.861 123.632 122.820 -0.081 0.000 1.940 78 A HA -0.230 4.090 4.320 0.000 0.000 0.219 78 A C 2.560 180.060 177.584 -0.138 0.000 1.176 78 A CA 2.311 54.300 52.037 -0.079 0.000 0.631 78 A CB -0.798 18.186 19.000 -0.027 0.000 0.814 78 A HN 0.680 nan 8.150 nan 0.000 0.446 79 S N -0.232 115.389 115.700 -0.132 0.000 2.419 79 S HA -0.159 4.311 4.470 0.000 0.000 0.233 79 S C 1.775 176.262 174.600 -0.188 0.000 1.016 79 S CA 1.476 59.605 58.200 -0.120 0.000 0.974 79 S CB -0.361 62.792 63.200 -0.078 0.000 0.786 79 S HN 0.606 nan 8.310 nan 0.000 0.492 80 K N 1.265 121.457 120.400 -0.345 0.000 2.148 80 K HA 0.109 4.429 4.320 0.000 0.000 0.204 80 K C 2.517 178.801 176.600 -0.526 0.000 1.050 80 K CA 1.015 56.992 56.287 -0.516 0.000 0.942 80 K CB -0.507 31.464 32.500 -0.883 0.000 0.724 80 K HN 0.517 nan 8.250 nan 0.000 0.446 81 A N 1.757 124.283 122.820 -0.490 0.000 1.883 81 A HA -0.247 4.073 4.320 0.000 0.000 0.217 81 A C 1.904 179.465 177.584 -0.038 0.000 1.186 81 A CA 2.017 53.984 52.037 -0.116 0.000 0.624 81 A CB -0.727 18.278 19.000 0.008 0.000 0.822 81 A HN 0.285 nan 8.150 nan 0.000 0.444 82 N N -0.035 118.632 118.700 -0.056 0.000 2.166 82 N HA -0.134 4.607 4.740 0.000 0.000 0.186 82 N C 1.195 176.709 175.510 0.006 0.000 1.019 82 N CA 1.550 54.594 53.050 -0.009 0.000 0.856 82 N CB -0.161 38.316 38.487 -0.015 0.000 0.993 82 N HN 0.442 nan 8.380 nan 0.000 0.426 83 D N -0.237 120.140 120.400 -0.037 0.000 2.117 83 D HA -0.089 4.551 4.640 0.000 0.000 0.197 83 D C 1.734 178.025 176.300 -0.014 0.000 0.987 83 D CA 1.158 55.141 54.000 -0.028 0.000 0.829 83 D CB -0.367 40.393 40.800 -0.067 0.000 0.961 83 D HN 0.352 nan 8.370 nan 0.000 0.460 84 A N 0.472 123.291 122.820 -0.001 0.000 1.929 84 A HA 0.184 4.504 4.320 0.000 0.000 0.216 84 A C 2.067 179.670 177.584 0.031 0.000 1.176 84 A CA 1.918 53.977 52.037 0.037 0.000 0.628 84 A CB -0.074 18.998 19.000 0.121 0.000 0.816 84 A HN 0.247 nan 8.150 nan 0.000 0.444 85 A N -3.283 119.565 122.820 0.047 0.000 2.390 85 A HA 0.472 4.792 4.320 0.000 0.000 0.225 85 A C 1.667 179.302 177.584 0.086 0.000 1.232 85 A CA 1.020 53.090 52.037 0.055 0.000 0.964 85 A CB -0.088 18.949 19.000 0.063 0.000 1.064 85 A HN 1.840 nan 8.150 nan 0.000 0.525 86 G N -0.855 108.019 108.800 0.125 0.000 2.176 86 G HA2 -0.165 3.795 3.960 0.000 0.000 0.253 86 G HA3 -0.165 3.795 3.960 0.000 0.000 0.253 86 G C -0.157 174.793 174.900 0.083 0.000 0.979 86 G CA 0.619 45.845 45.100 0.210 0.000 0.641 86 G HN 0.900 nan 8.290 nan 0.000 0.530 87 D N -2.768 117.666 120.400 0.056 0.000 2.710 87 D HA 0.589 5.229 4.640 0.000 0.000 0.276 87 D C 0.810 177.127 176.300 0.030 0.000 1.267 87 D CA 1.367 55.385 54.000 0.030 0.000 0.772 87 D CB 0.474 41.290 40.800 0.026 0.000 1.299 87 D HN 1.384 nan 8.370 nan 0.000 0.421 88 G N -0.166 108.647 108.800 0.022 0.000 2.184 88 G HA2 -0.246 3.714 3.960 0.000 0.000 0.206 88 G HA3 -0.246 3.714 3.960 0.000 0.000 0.206 88 G C 1.086 175.999 174.900 0.021 0.000 0.995 88 G CA 0.719 45.836 45.100 0.028 0.000 0.651 88 G HN 0.546 nan 8.290 nan 0.000 0.511 89 T N 1.159 115.716 114.554 0.005 0.000 2.708 89 T HA -0.099 4.251 4.350 0.000 0.000 0.266 89 T C 2.590 177.291 174.700 0.003 0.000 1.037 89 T CA 2.474 64.570 62.100 -0.007 0.000 1.146 89 T CB -0.428 68.429 68.868 -0.019 0.000 0.865 89 T HN 0.448 nan 8.240 nan 0.000 0.435 90 T N 1.744 116.300 114.554 0.004 0.000 2.746 90 T HA -0.120 4.230 4.350 0.000 0.000 0.267 90 T C 2.265 176.973 174.700 0.014 0.000 1.039 90 T CA 1.716 63.820 62.100 0.007 0.000 1.142 90 T CB -0.739 68.132 68.868 0.005 0.000 0.866 90 T HN 0.413 nan 8.240 nan 0.000 0.444 91 T N 2.151 116.716 114.554 0.019 0.000 2.708 91 T HA -0.050 4.300 4.350 0.000 0.000 0.266 91 T C 2.438 177.158 174.700 0.032 0.000 1.037 91 T CA 1.211 63.326 62.100 0.025 0.000 1.146 91 T CB -0.661 68.225 68.868 0.029 0.000 0.865 91 T HN 0.440 nan 8.240 nan 0.000 0.435 92 A N 1.410 124.253 122.820 0.039 0.000 1.940 92 A HA -0.170 4.150 4.320 0.000 0.000 0.219 92 A C 2.548 180.156 177.584 0.040 0.000 1.176 92 A CA 2.216 54.285 52.037 0.053 0.000 0.631 92 A CB -1.305 17.735 19.000 0.065 0.000 0.814 92 A HN 0.507 nan 8.150 nan 0.000 0.446 93 T N -0.395 114.175 114.554 0.026 0.000 2.737 93 T HA -0.121 4.229 4.350 0.000 0.000 0.265 93 T C 2.001 176.714 174.700 0.021 0.000 1.038 93 T CA 1.873 63.985 62.100 0.021 0.000 1.144 93 T CB -0.727 68.149 68.868 0.012 0.000 0.866 93 T HN 0.697 nan 8.240 nan 0.000 0.434 94 V N 0.502 120.428 119.914 0.020 0.000 2.548 94 V HA 0.019 4.139 4.120 0.000 0.000 0.249 94 V C 2.175 178.282 176.094 0.022 0.000 1.055 94 V CA 1.274 63.586 62.300 0.019 0.000 1.065 94 V CB -0.960 30.873 31.823 0.017 0.000 0.681 94 V HN 0.443 nan 8.190 nan 0.000 0.462 95 L N 0.668 121.907 121.223 0.026 0.000 2.027 95 L HA -0.029 4.311 4.340 0.000 0.000 0.206 95 L C 3.085 179.972 176.870 0.028 0.000 1.074 95 L CA 1.801 56.658 54.840 0.028 0.000 0.745 95 L CB -0.939 41.140 42.059 0.034 0.000 0.898 95 L HN 0.439 nan 8.230 nan 0.000 0.433 96 A N -0.524 122.315 122.820 0.032 0.000 1.883 96 A HA -0.325 3.995 4.320 0.000 0.000 0.217 96 A C 2.250 179.850 177.584 0.025 0.000 1.186 96 A CA 2.123 54.179 52.037 0.032 0.000 0.624 96 A CB -0.717 18.305 19.000 0.036 0.000 0.822 96 A HN 0.525 nan 8.150 nan 0.000 0.444 97 Q N -0.640 119.173 119.800 0.022 0.000 2.096 97 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 97 Q C 2.187 178.197 176.000 0.017 0.000 0.982 97 Q CA 1.834 57.648 55.803 0.019 0.000 0.850 97 Q CB -0.354 28.394 28.738 0.016 0.000 0.901 97 Q HN 0.616 nan 8.270 nan 0.000 0.422 98 A N 0.554 123.384 122.820 0.017 0.000 1.930 98 A HA -0.131 4.189 4.320 0.000 0.000 0.217 98 A C 1.964 179.557 177.584 0.015 0.000 1.175 98 A CA 1.264 53.310 52.037 0.016 0.000 0.627 98 A CB -0.546 18.463 19.000 0.016 0.000 0.815 98 A HN 0.480 nan 8.150 nan 0.000 0.443 99 I N -0.539 120.041 120.570 0.018 0.000 2.202 99 I HA -0.216 3.955 4.170 0.000 0.000 0.242 99 I C 2.287 178.414 176.117 0.016 0.000 1.091 99 I CA 1.194 62.504 61.300 0.017 0.000 1.368 99 I CB -0.366 37.645 38.000 0.019 0.000 1.058 99 I HN 0.266 nan 8.210 nan 0.000 0.410 100 I N 0.514 121.095 120.570 0.018 0.000 2.179 100 I HA -0.275 3.895 4.170 0.000 0.000 0.242 100 I C 2.599 178.725 176.117 0.015 0.000 1.088 100 I CA 1.619 62.930 61.300 0.017 0.000 1.357 100 I CB -0.640 37.372 38.000 0.019 0.000 1.051 100 I HN 0.226 nan 8.210 nan 0.000 0.409 101 T N 0.221 114.784 114.554 0.014 0.000 2.665 101 T HA -0.190 4.161 4.350 0.000 0.000 0.268 101 T C 1.821 176.527 174.700 0.010 0.000 1.035 101 T CA 1.426 63.533 62.100 0.012 0.000 1.151 101 T CB -0.206 68.669 68.868 0.011 0.000 0.862 101 T HN 0.294 nan 8.240 nan 0.000 0.438 102 E N 0.594 120.800 120.200 0.011 0.000 2.107 102 E HA 0.033 4.384 4.350 0.000 0.000 0.191 102 E C 2.609 179.214 176.600 0.010 0.000 0.982 102 E CA 0.963 57.368 56.400 0.009 0.000 0.809 102 E CB -0.921 28.784 29.700 0.009 0.000 0.756 102 E HN 0.556 nan 8.360 nan 0.000 0.459 103 G N 1.620 110.427 108.800 0.011 0.000 2.446 103 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 103 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 103 G C 1.725 176.631 174.900 0.011 0.000 1.168 103 G CA 0.732 45.839 45.100 0.011 0.000 0.771 103 G HN 0.187 nan 8.290 nan 0.000 0.551 104 L N -0.146 121.084 121.223 0.011 0.000 2.093 104 L HA -0.013 4.327 4.340 0.000 0.000 0.208 104 L C 2.939 179.814 176.870 0.008 0.000 1.085 104 L CA 0.937 55.783 54.840 0.010 0.000 0.755 104 L CB -0.373 41.693 42.059 0.010 0.000 0.904 104 L HN 0.151 nan 8.230 nan 0.000 0.435 105 K N 0.427 120.831 120.400 0.008 0.000 2.074 105 K HA -0.200 4.121 4.320 0.000 0.000 0.209 105 K C 2.202 178.805 176.600 0.006 0.000 1.048 105 K CA 1.626 57.917 56.287 0.006 0.000 0.926 105 K CB -0.206 32.298 32.500 0.006 0.000 0.713 105 K HN 0.312 nan 8.250 nan 0.000 0.444 106 A N 0.831 123.655 122.820 0.007 0.000 1.929 106 A HA -0.085 4.235 4.320 0.000 0.000 0.216 106 A C 2.356 179.944 177.584 0.007 0.000 1.176 106 A CA 1.129 53.170 52.037 0.007 0.000 0.628 106 A CB -0.440 18.564 19.000 0.007 0.000 0.816 106 A HN 0.067 nan 8.150 nan 0.000 0.444 107 V N -0.047 119.872 119.914 0.008 0.000 2.295 107 V HA -0.238 3.882 4.120 0.000 0.000 0.246 107 V C 3.035 179.134 176.094 0.008 0.000 1.049 107 V CA 1.887 64.192 62.300 0.009 0.000 1.024 107 V CB -1.186 30.644 31.823 0.011 0.000 0.648 107 V HN 0.590 nan 8.190 nan 0.000 0.447 108 A N -0.119 122.705 122.820 0.007 0.000 2.019 108 A HA -0.071 4.250 4.320 0.000 0.000 0.219 108 A C 2.279 179.866 177.584 0.004 0.000 1.164 108 A CA 1.837 53.878 52.037 0.005 0.000 0.644 108 A CB -0.561 18.442 19.000 0.004 0.000 0.805 108 A HN 0.591 nan 8.150 nan 0.000 0.449 109 A N -2.022 120.800 122.820 0.004 0.000 2.119 109 A HA 0.390 4.710 4.320 0.000 0.000 0.216 109 A C 1.796 179.382 177.584 0.003 0.000 1.152 109 A CA 1.387 53.426 52.037 0.003 0.000 0.708 109 A CB -0.630 18.372 19.000 0.004 0.000 0.805 109 A HN 1.830 nan 8.150 nan 0.000 0.460 110 G N -2.063 106.739 108.800 0.004 0.000 2.154 110 G HA2 -0.175 3.785 3.960 0.000 0.000 0.186 110 G HA3 -0.175 3.785 3.960 0.000 0.000 0.186 110 G C 0.095 174.997 174.900 0.005 0.000 1.000 110 G CA 0.050 45.153 45.100 0.004 0.000 0.664 110 G HN 0.330 nan 8.290 nan 0.000 0.513 111 M N 0.955 120.558 119.600 0.005 0.000 2.250 111 M HA 0.256 4.736 4.480 0.000 0.000 0.344 111 M C 0.679 176.984 176.300 0.007 0.000 1.150 111 M CA -0.519 54.785 55.300 0.006 0.000 1.147 111 M CB 0.579 33.183 32.600 0.005 0.000 1.498 111 M HN 0.165 nan 8.290 nan 0.000 0.461 112 N N 3.195 121.899 118.700 0.007 0.000 2.452 112 N HA 0.063 4.803 4.740 0.000 0.000 0.266 112 N C -2.051 173.464 175.510 0.009 0.000 1.209 112 N CA -1.078 51.977 53.050 0.008 0.000 0.929 112 N CB 1.103 39.594 38.487 0.007 0.000 1.063 112 N HN 0.312 nan 8.380 nan 0.000 0.472 113 P HA -0.099 nan 4.420 nan 0.000 0.218 113 P C 1.580 178.887 177.300 0.012 0.000 1.148 113 P CA 1.153 64.260 63.100 0.012 0.000 0.822 113 P CB 0.244 31.953 31.700 0.016 0.000 0.784 114 M N -0.887 118.720 119.600 0.011 0.000 2.175 114 M HA -0.097 4.383 4.480 0.000 0.000 0.264 114 M C 1.409 177.713 176.300 0.008 0.000 1.063 114 M CA 1.564 56.870 55.300 0.010 0.000 1.119 114 M CB -1.574 31.031 32.600 0.010 0.000 1.377 114 M HN -0.042 nan 8.290 nan 0.000 0.415 115 D N 0.471 120.875 120.400 0.007 0.000 2.149 115 D HA -0.020 4.620 4.640 0.000 0.000 0.201 115 D C 2.299 178.602 176.300 0.006 0.000 0.972 115 D CA 0.843 54.846 54.000 0.006 0.000 0.835 115 D CB -0.082 40.721 40.800 0.005 0.000 0.966 115 D HN 0.298 nan 8.370 nan 0.000 0.476 116 L N 0.658 121.886 121.223 0.007 0.000 2.046 116 L HA -0.166 4.174 4.340 0.000 0.000 0.208 116 L C 2.507 179.381 176.870 0.007 0.000 1.077 116 L CA 1.147 55.991 54.840 0.007 0.000 0.747 116 L CB -0.279 41.785 42.059 0.009 0.000 0.896 116 L HN -0.037 nan 8.230 nan 0.000 0.432 117 K N 0.168 120.572 120.400 0.008 0.000 2.057 117 K HA -0.227 4.094 4.320 0.000 0.000 0.207 117 K C 2.349 178.952 176.600 0.004 0.000 1.049 117 K CA 1.402 57.693 56.287 0.007 0.000 0.931 117 K CB -0.009 32.496 32.500 0.009 0.000 0.714 117 K HN 0.082 nan 8.250 nan 0.000 0.440 118 R N -0.393 120.109 120.500 0.004 0.000 2.096 118 R HA -0.096 4.244 4.340 0.000 0.000 0.235 118 R C 2.281 178.582 176.300 0.002 0.000 1.127 118 R CA 1.576 57.678 56.100 0.002 0.000 0.968 118 R CB -0.425 29.876 30.300 0.002 0.000 0.861 118 R HN 0.387 nan 8.270 nan 0.000 0.440 119 G N 0.694 109.495 108.800 0.003 0.000 2.421 119 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 119 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 119 G C 1.399 176.300 174.900 0.003 0.000 1.171 119 G CA 0.860 45.962 45.100 0.003 0.000 0.775 119 G HN 0.237 nan 8.290 nan 0.000 0.543 120 I N 1.111 121.683 120.570 0.004 0.000 2.163 120 I HA -0.161 4.009 4.170 0.000 0.000 0.243 120 I C 2.354 178.471 176.117 0.000 0.000 1.085 120 I CA 1.357 62.659 61.300 0.004 0.000 1.347 120 I CB -0.193 37.811 38.000 0.006 0.000 1.044 120 I HN 0.044 nan 8.210 nan 0.000 0.408 121 D N 0.749 121.148 120.400 -0.002 0.000 2.123 121 D HA -0.224 4.417 4.640 0.000 0.000 0.196 121 D C 2.081 178.377 176.300 -0.007 0.000 0.992 121 D CA 1.261 55.256 54.000 -0.007 0.000 0.833 121 D CB -0.256 40.540 40.800 -0.008 0.000 0.954 121 D HN 0.289 nan 8.370 nan 0.000 0.455 122 K N 0.592 120.990 120.400 -0.004 0.000 2.057 122 K HA -0.092 4.229 4.320 0.000 0.000 0.207 122 K C 2.024 178.623 176.600 -0.003 0.000 1.049 122 K CA 1.271 57.556 56.287 -0.003 0.000 0.931 122 K CB -0.048 32.452 32.500 -0.001 0.000 0.714 122 K HN 0.026 nan 8.250 nan 0.000 0.440 123 A N 0.484 123.303 122.820 -0.001 0.000 1.933 123 A HA -0.106 4.214 4.320 0.000 0.000 0.218 123 A C 2.198 179.782 177.584 -0.000 0.000 1.175 123 A CA 1.579 53.616 52.037 0.001 0.000 0.628 123 A CB -0.509 18.493 19.000 0.003 0.000 0.814 123 A HN 0.184 nan 8.150 nan 0.000 0.444 124 V N -0.304 119.608 119.914 -0.004 0.000 2.323 124 V HA -0.196 3.924 4.120 0.000 0.000 0.244 124 V C 2.746 178.834 176.094 -0.011 0.000 1.041 124 V CA 2.371 64.667 62.300 -0.008 0.000 1.025 124 V CB -1.244 30.571 31.823 -0.013 0.000 0.656 124 V HN 0.619 nan 8.190 nan 0.000 0.451 125 T N 0.832 115.379 114.554 -0.013 0.000 2.665 125 T HA -0.246 4.104 4.350 0.000 0.000 0.268 125 T C 2.050 176.745 174.700 -0.008 0.000 1.035 125 T CA 1.820 63.912 62.100 -0.013 0.000 1.151 125 T CB -0.523 68.338 68.868 -0.012 0.000 0.862 125 T HN 0.565 nan 8.240 nan 0.000 0.438 126 A N 1.385 124.202 122.820 -0.004 0.000 1.933 126 A HA 0.195 4.515 4.320 0.000 0.000 0.218 126 A C 2.661 180.246 177.584 0.001 0.000 1.175 126 A CA 1.798 53.835 52.037 -0.001 0.000 0.628 126 A CB -1.080 17.920 19.000 0.001 0.000 0.814 126 A HN 0.530 nan 8.150 nan 0.000 0.444 127 A N -0.586 122.235 122.820 0.001 0.000 1.898 127 A HA 0.022 4.342 4.320 0.000 0.000 0.216 127 A C 2.206 179.792 177.584 0.004 0.000 1.181 127 A CA 1.675 53.715 52.037 0.005 0.000 0.620 127 A CB -0.920 18.084 19.000 0.006 0.000 0.819 127 A HN 0.377 nan 8.150 nan 0.000 0.442 128 V N -0.033 119.879 119.914 -0.002 0.000 2.392 128 V HA -0.241 3.880 4.120 0.000 0.000 0.249 128 V C 2.590 178.683 176.094 -0.001 0.000 1.059 128 V CA 2.418 64.716 62.300 -0.004 0.000 1.051 128 V CB -0.699 31.116 31.823 -0.014 0.000 0.658 128 V HN 0.604 nan 8.190 nan 0.000 0.455 129 E N 0.129 120.328 120.200 -0.001 0.000 2.110 129 E HA -0.210 4.140 4.350 0.000 0.000 0.193 129 E C 2.138 178.741 176.600 0.005 0.000 0.988 129 E CA 1.191 57.591 56.400 0.001 0.000 0.804 129 E CB -0.188 29.512 29.700 0.000 0.000 0.745 129 E HN 0.562 nan 8.360 nan 0.000 0.458 130 E N -0.762 119.442 120.200 0.007 0.000 2.208 130 E HA -0.061 4.289 4.350 0.000 0.000 0.193 130 E C 1.545 178.153 176.600 0.013 0.000 0.988 130 E CA 0.259 56.665 56.400 0.010 0.000 0.828 130 E CB -0.108 29.599 29.700 0.011 0.000 0.763 130 E HN 0.148 nan 8.360 nan 0.000 0.478 131 L N 0.637 121.867 121.223 0.012 0.000 2.156 131 L HA -0.040 4.300 4.340 0.000 0.000 0.208 131 L C 1.631 178.509 176.870 0.013 0.000 1.095 131 L CA 1.644 56.493 54.840 0.014 0.000 0.770 131 L CB -0.213 41.853 42.059 0.013 0.000 0.914 131 L HN 0.010 nan 8.230 nan 0.000 0.439 132 K N -1.079 119.327 120.400 0.010 0.000 2.155 132 K HA -0.016 4.304 4.320 0.000 0.000 0.203 132 K C 2.008 178.615 176.600 0.011 0.000 1.052 132 K CA 1.081 57.374 56.287 0.009 0.000 0.948 132 K CB -0.186 32.318 32.500 0.006 0.000 0.728 132 K HN 0.315 nan 8.250 nan 0.000 0.448 133 A N 1.388 124.215 122.820 0.011 0.000 1.968 133 A HA -0.064 4.256 4.320 0.000 0.000 0.217 133 A C 1.994 179.587 177.584 0.015 0.000 1.169 133 A CA 0.855 52.899 52.037 0.012 0.000 0.638 133 A CB -0.338 18.669 19.000 0.011 0.000 0.812 133 A HN 0.199 nan 8.150 nan 0.000 0.446 134 L N -0.584 120.650 121.223 0.018 0.000 2.270 134 L HA 0.034 4.374 4.340 0.000 0.000 0.210 134 L C 1.223 178.105 176.870 0.021 0.000 1.104 134 L CA 0.414 55.268 54.840 0.022 0.000 0.804 134 L CB -0.226 41.848 42.059 0.026 0.000 0.937 134 L HN 0.385 nan 8.230 nan 0.000 0.450 135 S N -0.253 115.457 115.700 0.018 0.000 2.552 135 S HA 0.093 4.564 4.470 0.000 0.000 0.289 135 S C -0.204 174.406 174.600 0.016 0.000 1.304 135 S CA -0.373 57.837 58.200 0.017 0.000 1.063 135 S CB 0.641 63.849 63.200 0.014 0.000 0.848 135 S HN 0.048 nan 8.310 nan 0.000 0.499 136 V N 8.474 128.397 119.914 0.016 0.000 2.370 136 V HA 0.395 4.515 4.120 0.000 0.000 0.283 136 V C -2.090 174.011 176.094 0.012 0.000 1.023 136 V CA -1.837 60.471 62.300 0.014 0.000 0.857 136 V CB 1.322 33.154 31.823 0.015 0.000 0.985 136 V HN 0.751 nan 8.190 nan 0.000 0.443 137 P HA 0.222 nan 4.420 nan 0.000 0.272 137 P C -0.639 176.666 177.300 0.009 0.000 1.230 137 P CA -0.411 62.695 63.100 0.009 0.000 0.788 137 P CB 0.496 32.201 31.700 0.008 0.000 0.949 138 C N 2.141 121.446 119.300 0.008 0.000 2.566 138 C HA 0.232 4.692 4.460 0.000 0.000 0.300 138 C C 1.758 176.751 174.990 0.006 0.000 1.147 138 C CA 0.172 59.194 59.018 0.007 0.000 1.644 138 C CB -1.323 26.421 27.740 0.008 0.000 1.691 138 C HN 0.576 nan 8.230 nan 0.000 0.440 139 S N 1.791 117.494 115.700 0.005 0.000 2.311 139 S HA -0.051 4.419 4.470 0.000 0.000 0.209 139 S C 0.703 175.306 174.600 0.004 0.000 1.029 139 S CA 0.890 59.093 58.200 0.004 0.000 0.968 139 S CB -0.235 62.967 63.200 0.004 0.000 0.946 139 S HN 0.902 nan 8.310 nan 0.000 0.450 140 D N 1.141 121.543 120.400 0.004 0.000 2.384 140 D HA 0.224 4.864 4.640 0.000 0.000 0.244 140 D C 0.957 177.259 176.300 0.003 0.000 1.251 140 D CA 0.151 54.152 54.000 0.003 0.000 0.961 140 D CB 0.263 41.065 40.800 0.003 0.000 1.116 140 D HN 0.245 nan 8.370 nan 0.000 0.484 141 S N -1.454 114.247 115.700 0.003 0.000 2.562 141 S HA -0.109 4.361 4.470 0.000 0.000 0.221 141 S C 1.488 176.090 174.600 0.003 0.000 0.975 141 S CA 0.236 58.438 58.200 0.003 0.000 0.918 141 S CB -0.357 62.844 63.200 0.002 0.000 0.772 141 S HN 0.513 nan 8.310 nan 0.000 0.531 142 K N 1.483 121.885 120.400 0.003 0.000 2.025 142 K HA 0.063 4.383 4.320 0.000 0.000 0.207 142 K C 2.306 178.908 176.600 0.003 0.000 1.049 142 K CA 1.131 57.419 56.287 0.002 0.000 0.933 142 K CB -0.598 31.903 32.500 0.003 0.000 0.714 142 K HN 0.440 nan 8.250 nan 0.000 0.438 143 A N 1.462 124.284 122.820 0.004 0.000 1.902 143 A HA -0.120 4.201 4.320 0.000 0.000 0.217 143 A C 2.084 179.671 177.584 0.005 0.000 1.181 143 A CA 1.267 53.307 52.037 0.005 0.000 0.623 143 A CB -0.539 18.464 19.000 0.005 0.000 0.818 143 A HN 0.332 nan 8.150 nan 0.000 0.443 144 I N -0.163 120.410 120.570 0.005 0.000 2.208 144 I HA -0.333 3.837 4.170 0.000 0.000 0.245 144 I C 2.976 179.096 176.117 0.005 0.000 1.097 144 I CA 1.178 62.481 61.300 0.006 0.000 1.363 144 I CB -0.315 37.688 38.000 0.005 0.000 1.051 144 I HN 0.373 nan 8.210 nan 0.000 0.413 145 A N 0.863 123.685 122.820 0.004 0.000 1.877 145 A HA -0.256 4.064 4.320 0.000 0.000 0.216 145 A C 2.301 179.886 177.584 0.002 0.000 1.186 145 A CA 1.864 53.902 52.037 0.003 0.000 0.620 145 A CB -0.760 18.241 19.000 0.002 0.000 0.822 145 A HN 0.651 nan 8.150 nan 0.000 0.443 146 Q N -0.624 119.177 119.800 0.002 0.000 2.297 146 Q HA -0.017 4.324 4.340 0.000 0.000 0.204 146 Q C 1.680 177.680 176.000 0.001 0.000 0.962 146 Q CA 1.544 57.347 55.803 0.001 0.000 0.879 146 Q CB -0.456 28.282 28.738 0.001 0.000 0.947 146 Q HN 0.354 nan 8.270 nan 0.000 0.462 147 V N 1.630 121.546 119.914 0.003 0.000 2.453 147 V HA -0.104 4.016 4.120 0.000 0.000 0.247 147 V C 2.421 178.518 176.094 0.005 0.000 1.048 147 V CA 1.825 64.128 62.300 0.005 0.000 1.049 147 V CB -0.848 30.980 31.823 0.008 0.000 0.672 147 V HN 0.599 nan 8.190 nan 0.000 0.457 148 G N -0.164 108.640 108.800 0.006 0.000 2.418 148 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 148 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 148 G C 1.689 176.590 174.900 0.001 0.000 1.158 148 G CA 1.544 46.648 45.100 0.006 0.000 0.771 148 G HN 0.458 nan 8.290 nan 0.000 0.545 149 T N 1.438 115.992 114.554 -0.001 0.000 2.684 149 T HA -0.112 4.238 4.350 0.000 0.000 0.267 149 T C 2.373 177.069 174.700 -0.006 0.000 1.036 149 T CA 1.196 63.294 62.100 -0.004 0.000 1.148 149 T CB -0.192 68.673 68.868 -0.004 0.000 0.863 149 T HN 0.240 nan 8.240 nan 0.000 0.436 150 I N 1.251 121.817 120.570 -0.006 0.000 2.226 150 I HA -0.159 4.011 4.170 0.000 0.000 0.245 150 I C 2.475 178.586 176.117 -0.009 0.000 1.100 150 I CA 1.063 62.358 61.300 -0.009 0.000 1.374 150 I CB -0.271 37.724 38.000 -0.008 0.000 1.057 150 I HN 0.172 nan 8.210 nan 0.000 0.413 151 S N 0.470 116.167 115.700 -0.006 0.000 2.507 151 S HA 0.053 4.523 4.470 0.000 0.000 0.235 151 S C 1.418 176.011 174.600 -0.012 0.000 0.988 151 S CA 0.871 59.067 58.200 -0.007 0.000 0.944 151 S CB -0.092 63.108 63.200 0.000 0.000 0.762 151 S HN 0.493 nan 8.310 nan 0.000 0.526 152 A N 1.293 124.106 122.820 -0.012 0.000 2.713 152 A HA 0.476 4.796 4.320 0.000 0.000 0.296 152 A C 0.219 177.794 177.584 -0.015 0.000 1.255 152 A CA -0.752 51.276 52.037 -0.014 0.000 0.955 152 A CB -0.673 18.320 19.000 -0.012 0.000 1.149 152 A HN 0.432 nan 8.150 nan 0.000 0.538 153 N N 0.267 118.957 118.700 -0.016 0.000 2.727 153 N HA -0.193 4.547 4.740 0.000 0.000 0.251 153 N C 0.332 175.832 175.510 -0.016 0.000 1.040 153 N CA 0.500 53.540 53.050 -0.017 0.000 0.712 153 N CB -1.448 37.028 38.487 -0.018 0.000 0.912 153 N HN 0.464 nan 8.380 nan 0.000 0.545 154 S N -2.210 113.481 115.700 -0.014 0.000 3.476 154 S HA -0.232 4.238 4.470 0.000 0.000 0.309 154 S C -0.090 174.504 174.600 -0.011 0.000 1.222 154 S CA 1.053 59.245 58.200 -0.013 0.000 0.922 154 S CB -0.679 62.512 63.200 -0.015 0.000 1.023 154 S HN 0.727 nan 8.310 nan 0.000 0.591 155 D N 1.452 121.846 120.400 -0.010 0.000 2.393 155 D HA 0.259 4.899 4.640 0.000 0.000 0.232 155 D C 1.078 177.374 176.300 -0.007 0.000 1.192 155 D CA -0.200 53.795 54.000 -0.009 0.000 0.882 155 D CB 0.500 41.295 40.800 -0.009 0.000 1.038 155 D HN 0.454 nan 8.370 nan 0.000 0.499 156 E N 1.321 121.517 120.200 -0.006 0.000 2.268 156 E HA -0.105 4.245 4.350 0.000 0.000 0.195 156 E C 1.370 177.968 176.600 -0.004 0.000 0.995 156 E CA 0.849 57.246 56.400 -0.005 0.000 0.836 156 E CB 0.289 29.986 29.700 -0.004 0.000 0.763 156 E HN 0.502 nan 8.360 nan 0.000 0.491 157 T N 0.844 115.396 114.554 -0.004 0.000 2.708 157 T HA -0.131 4.219 4.350 0.000 0.000 0.266 157 T C 2.155 176.853 174.700 -0.003 0.000 1.037 157 T CA 1.118 63.216 62.100 -0.004 0.000 1.146 157 T CB -0.233 68.632 68.868 -0.004 0.000 0.865 157 T HN 0.003 nan 8.240 nan 0.000 0.435 158 V N 1.590 121.501 119.914 -0.004 0.000 2.407 158 V HA -0.098 4.022 4.120 0.000 0.000 0.248 158 V C 2.886 178.980 176.094 -0.000 0.000 1.055 158 V CA 1.862 64.161 62.300 -0.003 0.000 1.049 158 V CB -1.511 30.309 31.823 -0.004 0.000 0.662 158 V HN 0.601 nan 8.190 nan 0.000 0.455 159 G N 1.298 110.098 108.800 -0.001 0.000 2.491 159 G HA2 -0.331 3.630 3.960 0.000 0.000 0.218 159 G HA3 -0.331 3.630 3.960 0.000 0.000 0.218 159 G C 1.508 176.409 174.900 0.001 0.000 1.180 159 G CA 1.298 46.399 45.100 0.001 0.000 0.774 159 G HN 0.675 nan 8.290 nan 0.000 0.562 160 K N 0.053 120.453 120.400 0.000 0.000 2.418 160 K HA 0.328 4.648 4.320 0.000 0.000 0.195 160 K C 2.235 178.835 176.600 0.001 0.000 1.035 160 K CA 0.230 56.518 56.287 0.000 0.000 1.003 160 K CB -0.191 32.309 32.500 -0.000 0.000 0.793 160 K HN 0.332 nan 8.250 nan 0.000 0.494 161 L N 1.112 122.336 121.223 0.001 0.000 1.994 161 L HA -0.123 4.217 4.340 0.000 0.000 0.208 161 L C 2.406 179.277 176.870 0.003 0.000 1.071 161 L CA 1.348 56.189 54.840 0.001 0.000 0.745 161 L CB -0.238 41.822 42.059 0.001 0.000 0.892 161 L HN 0.209 nan 8.230 nan 0.000 0.431 162 I N -0.571 120.001 120.570 0.005 0.000 2.226 162 I HA -0.289 3.881 4.170 0.000 0.000 0.245 162 I C 2.748 178.868 176.117 0.005 0.000 1.100 162 I CA 1.126 62.430 61.300 0.007 0.000 1.374 162 I CB -0.474 37.532 38.000 0.011 0.000 1.057 162 I HN 0.222 nan 8.210 nan 0.000 0.413 163 A N 0.475 123.297 122.820 0.004 0.000 1.908 163 A HA -0.253 4.067 4.320 0.000 0.000 0.218 163 A C 2.213 179.798 177.584 0.002 0.000 1.181 163 A CA 1.922 53.961 52.037 0.003 0.000 0.627 163 A CB -0.607 18.394 19.000 0.002 0.000 0.818 163 A HN 0.456 nan 8.150 nan 0.000 0.445 164 E N -0.499 119.702 120.200 0.001 0.000 2.106 164 E HA -0.023 4.327 4.350 0.000 0.000 0.192 164 E C 2.318 178.918 176.600 0.001 0.000 0.984 164 E CA 0.783 57.183 56.400 0.001 0.000 0.806 164 E CB -0.253 29.447 29.700 0.000 0.000 0.750 164 E HN 0.624 nan 8.360 nan 0.000 0.458 165 A N 1.141 123.962 122.820 0.001 0.000 1.877 165 A HA -0.188 4.132 4.320 0.000 0.000 0.216 165 A C 2.161 179.745 177.584 0.001 0.000 1.186 165 A CA 1.323 53.361 52.037 0.001 0.000 0.620 165 A CB -0.408 18.593 19.000 0.003 0.000 0.822 165 A HN 0.143 nan 8.150 nan 0.000 0.443 166 M N -1.011 118.590 119.600 0.001 0.000 2.229 166 M HA -0.148 4.333 4.480 0.000 0.000 0.264 166 M C 1.757 178.057 176.300 -0.000 0.000 1.063 166 M CA 1.828 57.128 55.300 0.000 0.000 1.114 166 M CB -0.603 31.998 32.600 0.001 0.000 1.387 166 M HN 0.492 nan 8.290 nan 0.000 0.420 167 D N 0.601 121.001 120.400 0.000 0.000 2.178 167 D HA -0.127 4.513 4.640 0.000 0.000 0.202 167 D C 2.057 178.357 176.300 -0.001 0.000 0.974 167 D CA 1.095 55.094 54.000 -0.000 0.000 0.841 167 D CB 0.266 41.066 40.800 -0.000 0.000 0.953 167 D HN 0.030 nan 8.370 nan 0.000 0.478 168 K N -0.282 120.117 120.400 -0.001 0.000 2.076 168 K HA -0.013 4.307 4.320 0.000 0.000 0.204 168 K C 1.777 178.376 176.600 -0.002 0.000 1.051 168 K CA 1.125 57.411 56.287 -0.002 0.000 0.949 168 K CB 0.132 32.632 32.500 -0.002 0.000 0.726 168 K HN 0.278 nan 8.250 nan 0.000 0.443 169 V N -3.335 116.578 119.914 -0.002 0.000 3.528 169 V HA 0.405 4.525 4.120 0.000 0.000 0.294 169 V C 0.507 176.599 176.094 -0.003 0.000 1.404 169 V CA 0.108 62.407 62.300 -0.003 0.000 1.065 169 V CB -0.103 31.718 31.823 -0.003 0.000 0.904 169 V HN 0.322 nan 8.190 nan 0.000 0.435 170 G N 1.166 109.964 108.800 -0.003 0.000 2.746 170 G HA2 -0.180 3.780 3.960 0.000 0.000 0.685 170 G HA3 -0.180 3.780 3.960 0.000 0.000 0.685 170 G C 0.010 174.908 174.900 -0.003 0.000 1.350 170 G CA 0.024 45.122 45.100 -0.003 0.000 0.837 170 G HN 0.285 nan 8.290 nan 0.000 0.564 171 K N -0.071 120.327 120.400 -0.003 0.000 2.365 171 K HA 0.007 4.328 4.320 0.000 0.000 0.199 171 K C 1.668 178.265 176.600 -0.006 0.000 1.045 171 K CA 1.551 57.836 56.287 -0.003 0.000 0.962 171 K CB 0.137 32.636 32.500 -0.002 0.000 0.759 171 K HN 0.600 nan 8.250 nan 0.000 0.469 172 E N 0.102 120.298 120.200 -0.007 0.000 2.548 172 E HA 0.076 4.426 4.350 0.000 0.000 0.206 172 E C 0.498 177.092 176.600 -0.010 0.000 1.005 172 E CA -0.491 55.903 56.400 -0.009 0.000 0.951 172 E CB 0.991 30.687 29.700 -0.007 0.000 1.035 172 E HN 0.211 nan 8.360 nan 0.000 0.470 173 G N 0.658 109.453 108.800 -0.008 0.000 2.684 173 G HA2 0.199 4.159 3.960 0.000 0.000 0.255 173 G HA3 0.199 4.159 3.960 0.000 0.000 0.255 173 G C -0.011 174.882 174.900 -0.012 0.000 1.219 173 G CA -0.461 44.634 45.100 -0.008 0.000 0.901 173 G HN 0.004 nan 8.290 nan 0.000 0.548 174 V N 1.014 120.921 119.914 -0.011 0.000 2.364 174 V HA 0.299 4.419 4.120 0.000 0.000 0.272 174 V C 0.139 176.226 176.094 -0.012 0.000 1.036 174 V CA -0.129 62.162 62.300 -0.016 0.000 0.880 174 V CB 0.694 32.507 31.823 -0.016 0.000 0.991 174 V HN 0.437 nan 8.190 nan 0.000 0.460 175 I N 4.333 124.895 120.570 -0.013 0.000 2.355 175 I HA 0.402 4.572 4.170 0.000 0.000 0.288 175 I C 0.229 176.345 176.117 -0.001 0.000 0.999 175 I CA 0.044 61.341 61.300 -0.005 0.000 1.163 175 I CB 1.923 39.923 38.000 0.001 0.000 1.316 175 I HN 0.527 nan 8.210 nan 0.000 0.454 176 T N 5.539 120.093 114.554 -0.000 0.000 2.918 176 T HA 0.638 4.988 4.350 0.000 0.000 0.286 176 T C -1.202 173.502 174.700 0.007 0.000 1.026 176 T CA -0.496 61.606 62.100 0.003 0.000 1.031 176 T CB 1.915 70.779 68.868 -0.006 0.000 1.046 176 T HN 0.328 nan 8.240 nan 0.000 0.479 177 V N 4.544 124.465 119.914 0.011 0.000 2.638 177 V HA 0.826 4.946 4.120 0.000 0.000 0.306 177 V C -1.007 175.089 176.094 0.003 0.000 1.052 177 V CA -0.489 61.816 62.300 0.008 0.000 0.885 177 V CB 1.566 33.396 31.823 0.012 0.000 0.999 177 V HN 1.061 nan 8.190 nan 0.000 0.424 178 E N 3.311 123.510 120.200 -0.001 0.000 2.445 178 E HA 0.509 4.859 4.350 0.000 0.000 0.273 178 E C -1.485 175.112 176.600 -0.004 0.000 0.961 178 E CA -1.080 55.318 56.400 -0.003 0.000 0.807 178 E CB 1.409 31.106 29.700 -0.005 0.000 1.362 178 E HN 0.501 nan 8.360 nan 0.000 0.453 179 D N 0.594 120.991 120.400 -0.005 0.000 2.525 179 D HA 0.203 4.843 4.640 0.000 0.000 0.235 179 D C 0.258 176.555 176.300 -0.006 0.000 1.137 179 D CA 0.891 54.887 54.000 -0.006 0.000 0.868 179 D CB 0.747 41.543 40.800 -0.006 0.000 1.180 179 D HN 0.566 nan 8.370 nan 0.000 0.465 180 G N -0.023 108.773 108.800 -0.006 0.000 2.588 180 G HA2 0.387 4.348 3.960 0.000 0.000 0.281 180 G HA3 0.387 4.348 3.960 0.000 0.000 0.281 180 G C 0.723 175.620 174.900 -0.006 0.000 1.236 180 G CA -0.164 44.932 45.100 -0.006 0.000 0.969 180 G HN 0.495 nan 8.290 nan 0.000 0.504 181 T N -3.719 110.831 114.554 -0.005 0.000 3.040 181 T HA 0.549 4.900 4.350 0.000 0.000 0.266 181 T C 0.841 175.538 174.700 -0.005 0.000 1.005 181 T CA 0.665 62.762 62.100 -0.005 0.000 0.906 181 T CB 0.509 69.374 68.868 -0.006 0.000 1.082 181 T HN 1.253 nan 8.240 nan 0.000 0.531 182 G N 0.512 109.309 108.800 -0.005 0.000 2.588 182 G HA2 0.441 4.401 3.960 0.000 0.000 0.281 182 G HA3 0.441 4.401 3.960 0.000 0.000 0.281 182 G C -0.231 174.667 174.900 -0.004 0.000 1.223 182 G CA -0.099 44.998 45.100 -0.004 0.000 0.871 182 G HN 0.061 nan 8.290 nan 0.000 0.492 183 L N -0.042 121.179 121.223 -0.004 0.000 2.179 183 L HA 0.309 4.649 4.340 0.000 0.000 0.208 183 L C 0.768 177.636 176.870 -0.004 0.000 1.096 183 L CA 1.389 56.227 54.840 -0.004 0.000 0.779 183 L CB -0.473 41.584 42.059 -0.004 0.000 0.922 183 L HN 0.535 nan 8.230 nan 0.000 0.443 184 Q N 0.904 120.702 119.800 -0.004 0.000 2.230 184 Q HA 0.168 4.508 4.340 0.000 0.000 0.253 184 Q C -0.757 175.241 176.000 -0.004 0.000 0.919 184 Q CA -0.813 54.987 55.803 -0.004 0.000 0.908 184 Q CB 1.495 30.231 28.738 -0.003 0.000 1.245 184 Q HN 0.202 nan 8.270 nan 0.000 0.437 185 D N 2.147 122.545 120.400 -0.004 0.000 2.382 185 D HA 0.082 4.722 4.640 0.000 0.000 0.240 185 D C -0.430 175.868 176.300 -0.003 0.000 1.146 185 D CA 0.527 54.525 54.000 -0.003 0.000 0.897 185 D CB 0.836 41.634 40.800 -0.003 0.000 1.197 185 D HN 0.398 nan 8.370 nan 0.000 0.432 186 E N -0.156 120.042 120.200 -0.003 0.000 2.317 186 E HA 0.541 4.891 4.350 0.000 0.000 0.270 186 E C -1.147 175.452 176.600 -0.003 0.000 0.885 186 E CA -0.916 55.482 56.400 -0.003 0.000 0.760 186 E CB 2.515 32.212 29.700 -0.004 0.000 1.227 186 E HN 0.074 nan 8.360 nan 0.000 0.434 187 L N 2.440 123.661 121.223 -0.003 0.000 2.441 187 L HA 0.480 4.820 4.340 0.000 0.000 0.270 187 L C -1.895 174.973 176.870 -0.003 0.000 0.973 187 L CA -0.165 54.673 54.840 -0.003 0.000 0.842 187 L CB 1.458 43.516 42.059 -0.002 0.000 1.239 187 L HN 0.430 nan 8.230 nan 0.000 0.406 188 D N 4.213 124.611 120.400 -0.004 0.000 2.879 188 D HA 0.423 5.063 4.640 0.000 0.000 0.236 188 D C -1.009 175.289 176.300 -0.004 0.000 1.171 188 D CA -0.264 53.733 54.000 -0.004 0.000 0.868 188 D CB 3.067 43.864 40.800 -0.005 0.000 1.598 188 D HN 0.248 nan 8.370 nan 0.000 0.497 189 V N 1.986 121.898 119.914 -0.004 0.000 2.383 189 V HA 0.373 4.493 4.120 0.000 0.000 0.275 189 V C 0.499 176.591 176.094 -0.004 0.000 1.036 189 V CA -0.525 61.773 62.300 -0.004 0.000 0.889 189 V CB 1.177 32.998 31.823 -0.003 0.000 0.985 189 V HN 0.411 nan 8.190 nan 0.000 0.459 190 V N 1.747 121.658 119.914 -0.004 0.000 3.001 190 V HA 0.667 4.787 4.120 0.000 0.000 0.314 190 V C -0.211 175.881 176.094 -0.003 0.000 1.099 190 V CA -1.129 61.169 62.300 -0.005 0.000 0.989 190 V CB 2.103 33.922 31.823 -0.007 0.000 1.040 190 V HN 0.680 nan 8.190 nan 0.000 0.434 191 E N 1.836 122.034 120.200 -0.003 0.000 2.406 191 E HA 0.497 4.847 4.350 0.000 0.000 0.258 191 E C 0.298 176.900 176.600 0.003 0.000 1.043 191 E CA 0.914 57.314 56.400 0.000 0.000 0.929 191 E CB 0.653 30.352 29.700 -0.001 0.000 0.969 191 E HN 1.177 nan 8.360 nan 0.000 0.462 192 G N 1.587 110.392 108.800 0.009 0.000 2.600 192 G HA2 0.632 4.592 3.960 0.000 0.000 0.293 192 G HA3 0.632 4.592 3.960 0.000 0.000 0.293 192 G C -1.164 173.753 174.900 0.028 0.000 1.408 192 G CA -0.675 44.434 45.100 0.015 0.000 0.782 192 G HN 0.378 nan 8.290 nan 0.000 0.482 193 M N -0.175 119.450 119.600 0.042 0.000 2.603 193 M HA 0.521 5.001 4.480 0.000 0.000 0.275 193 M C -2.015 174.324 176.300 0.065 0.000 1.226 193 M CA -0.659 54.685 55.300 0.073 0.000 0.870 193 M CB 2.825 35.499 32.600 0.123 0.000 1.716 193 M HN 0.714 nan 8.290 nan 0.000 0.482 194 Q N 2.949 122.793 119.800 0.074 0.000 2.289 194 Q HA 0.665 5.005 4.340 0.000 0.000 0.270 194 Q C -2.198 173.853 176.000 0.085 0.000 1.038 194 Q CA -0.632 55.161 55.803 -0.016 0.000 0.812 194 Q CB 2.102 30.805 28.738 -0.059 0.000 1.300 194 Q HN 0.578 nan 8.270 nan 0.000 0.427 195 F N -0.000 119.939 119.950 -0.017 0.000 2.620 195 F HA 0.564 5.091 4.527 0.000 0.000 0.320 195 F C -0.410 175.379 175.800 -0.018 0.000 1.069 195 F CA -1.158 56.834 58.000 -0.015 0.000 0.953 195 F CB 1.173 40.168 39.000 -0.010 0.000 1.322 195 F HN 0.323 nan 8.300 nan 0.000 0.479 196 D N 1.958 122.474 120.400 0.194 0.000 3.038 196 D HA 0.156 4.796 4.640 0.000 0.000 0.243 196 D C -0.240 176.118 176.300 0.096 0.000 1.245 196 D CA 0.241 54.285 54.000 0.073 0.000 0.871 196 D CB -0.113 40.726 40.800 0.065 0.000 1.089 196 D HN 0.231 nan 8.370 nan 0.000 0.464 197 R N 0.078 120.646 120.500 0.113 0.000 2.561 197 R HA 0.580 4.920 4.340 0.000 0.000 0.297 197 R C 0.503 176.775 176.300 -0.047 0.000 0.969 197 R CA -0.664 55.499 56.100 0.105 0.000 0.879 197 R CB 2.113 32.595 30.300 0.302 0.000 1.178 197 R HN 0.111 nan 8.270 nan 0.000 0.445 198 G N 1.146 109.893 108.800 -0.088 0.000 2.671 198 G HA2 0.356 4.317 3.960 0.000 0.000 0.275 198 G HA3 0.356 4.317 3.960 0.000 0.000 0.275 198 G C -0.767 174.069 174.900 -0.106 0.000 1.368 198 G CA -0.476 44.500 45.100 -0.207 0.000 1.044 198 G HN 0.476 nan 8.290 nan 0.000 0.543 199 Y N -0.887 119.431 120.300 0.030 0.000 2.511 199 Y HA 0.398 4.949 4.550 0.000 0.000 0.332 199 Y C 1.103 177.081 175.900 0.131 0.000 1.177 199 Y CA -1.188 56.958 58.100 0.077 0.000 1.422 199 Y CB 0.500 39.046 38.460 0.144 0.000 1.271 199 Y HN 0.167 nan 8.280 nan 0.000 0.550 200 L N 2.215 123.663 121.223 0.376 0.000 2.610 200 L HA 0.085 4.425 4.340 0.000 0.000 0.232 200 L C 0.687 177.802 176.870 0.408 0.000 1.149 200 L CA 0.829 55.865 54.840 0.326 0.000 0.872 200 L CB -0.158 42.046 42.059 0.241 0.000 0.992 200 L HN 0.811 nan 8.230 nan 0.000 0.447 201 S N -2.059 113.971 115.700 0.551 0.000 2.543 201 S HA 0.433 4.903 4.470 0.000 0.000 0.274 201 S C -2.625 172.003 174.600 0.047 0.000 1.149 201 S CA -1.099 57.278 58.200 0.294 0.000 0.866 201 S CB 1.641 64.906 63.200 0.109 0.000 1.111 201 S HN -0.273 nan 8.310 nan 0.000 0.457 202 P HA 0.349 nan 4.420 nan 0.000 0.300 202 P C -0.127 176.897 177.300 -0.460 0.000 1.294 202 P CA 0.443 63.146 63.100 -0.662 0.000 0.757 202 P CB -0.018 31.259 31.700 -0.705 0.000 1.377 203 Y N -5.188 114.915 120.300 -0.328 0.000 4.138 203 Y HA -0.273 4.277 4.550 0.000 0.000 0.347 203 Y C 1.688 177.424 175.900 -0.273 0.000 1.116 203 Y CA 1.084 59.006 58.100 -0.296 0.000 2.132 203 Y CB -3.160 35.095 38.460 -0.341 0.000 0.967 203 Y HN 0.130 nan 8.280 nan 0.000 0.470 204 F N 0.216 120.142 119.950 -0.040 0.000 2.407 204 F HA 0.077 4.604 4.527 0.000 0.000 0.299 204 F C 1.407 177.163 175.800 -0.072 0.000 1.097 204 F CA 0.250 58.227 58.000 -0.038 0.000 1.422 204 F CB -0.303 38.681 39.000 -0.027 0.000 1.067 204 F HN -0.066 nan 8.300 nan 0.000 0.539 205 I N 2.467 123.032 120.570 -0.008 0.000 2.664 205 I HA -0.145 4.025 4.170 0.000 0.000 0.284 205 I C 0.727 176.843 176.117 -0.002 0.000 1.154 205 I CA 0.278 61.551 61.300 -0.044 0.000 1.402 205 I CB 0.145 38.049 38.000 -0.161 0.000 1.395 205 I HN 0.166 nan 8.210 nan 0.000 0.545 206 N N 5.218 123.932 118.700 0.024 0.000 2.184 206 N HA 0.043 4.783 4.740 0.000 0.000 0.206 206 N C -0.109 175.407 175.510 0.010 0.000 1.151 206 N CA -0.064 52.999 53.050 0.021 0.000 0.878 206 N CB 0.488 38.996 38.487 0.035 0.000 1.014 206 N HN 0.282 nan 8.380 nan 0.000 0.512 207 K N 1.048 121.453 120.400 0.007 0.000 2.679 207 K HA 0.303 4.623 4.320 0.000 0.000 0.188 207 K C -2.121 174.477 176.600 -0.004 0.000 1.055 207 K CA -1.620 54.669 56.287 0.004 0.000 1.006 207 K CB 2.183 34.690 32.500 0.012 0.000 1.317 207 K HN -0.032 nan 8.250 nan 0.000 0.584 208 P HA -0.152 nan 4.420 nan 0.000 0.215 208 P C 0.898 178.187 177.300 -0.018 0.000 1.153 208 P CA 1.291 64.376 63.100 -0.025 0.000 0.853 208 P CB 0.488 32.173 31.700 -0.025 0.000 0.788 209 E N -1.018 119.174 120.200 -0.014 0.000 2.106 209 E HA -0.136 4.214 4.350 0.000 0.000 0.192 209 E C 1.958 178.550 176.600 -0.014 0.000 0.984 209 E CA 1.852 58.243 56.400 -0.015 0.000 0.806 209 E CB -0.601 29.089 29.700 -0.017 0.000 0.750 209 E HN 0.371 nan 8.360 nan 0.000 0.458 210 T N -2.730 111.821 114.554 -0.006 0.000 3.067 210 T HA 0.099 4.449 4.350 0.000 0.000 0.261 210 T C 1.539 176.256 174.700 0.028 0.000 1.110 210 T CA 0.512 62.613 62.100 0.003 0.000 1.113 210 T CB 0.120 68.994 68.868 0.009 0.000 0.917 210 T HN 0.261 nan 8.240 nan 0.000 0.499 211 G N 1.115 109.931 108.800 0.025 0.000 2.246 211 G HA2 0.111 4.072 3.960 0.000 0.000 0.273 211 G HA3 0.111 4.072 3.960 0.000 0.000 0.273 211 G C 0.112 175.079 174.900 0.111 0.000 1.055 211 G CA 0.074 45.202 45.100 0.047 0.000 0.851 211 G HN 1.281 nan 8.290 nan 0.000 0.500 212 A N -1.440 121.430 122.820 0.084 0.000 2.485 212 A HA 0.924 5.245 4.320 0.000 0.000 0.292 212 A C -0.320 177.317 177.584 0.088 0.000 1.147 212 A CA -0.284 51.825 52.037 0.120 0.000 0.750 212 A CB 2.015 21.066 19.000 0.085 0.000 1.331 212 A HN 1.264 nan 8.150 nan 0.000 0.419 213 V N 1.055 121.035 119.914 0.110 0.000 2.370 213 V HA 0.518 4.638 4.120 0.000 0.000 0.283 213 V C -0.100 176.022 176.094 0.046 0.000 1.023 213 V CA -0.313 62.036 62.300 0.081 0.000 0.857 213 V CB 1.064 32.950 31.823 0.105 0.000 0.985 213 V HN 0.896 nan 8.190 nan 0.000 0.443 214 E N 4.866 125.086 120.200 0.034 0.000 2.218 214 E HA 0.633 4.983 4.350 0.000 0.000 0.263 214 E C -1.655 174.954 176.600 0.015 0.000 0.879 214 E CA -0.596 55.814 56.400 0.018 0.000 0.762 214 E CB 1.533 31.241 29.700 0.014 0.000 1.166 214 E HN 0.651 nan 8.360 nan 0.000 0.415 215 L N 3.917 125.144 121.223 0.006 0.000 2.356 215 L HA 0.442 4.782 4.340 0.000 0.000 0.277 215 L C -0.265 176.601 176.870 -0.008 0.000 0.996 215 L CA -1.008 53.835 54.840 0.005 0.000 0.822 215 L CB 1.742 43.805 42.059 0.007 0.000 1.256 215 L HN 0.423 nan 8.230 nan 0.000 0.413 216 E N 1.970 122.165 120.200 -0.008 0.000 2.167 216 E HA 0.198 4.548 4.350 0.000 0.000 0.284 216 E C 0.047 176.622 176.600 -0.041 0.000 1.016 216 E CA -0.315 56.072 56.400 -0.021 0.000 0.817 216 E CB 1.435 31.127 29.700 -0.014 0.000 1.080 216 E HN 0.628 nan 8.360 nan 0.000 0.397 217 S N 1.717 117.377 115.700 -0.067 0.000 3.631 217 S HA -0.123 4.347 4.470 0.000 0.000 0.366 217 S C -2.125 172.364 174.600 -0.184 0.000 0.993 217 S CA 0.347 58.472 58.200 -0.125 0.000 1.167 217 S CB -1.349 61.778 63.200 -0.122 0.000 0.909 217 S HN 0.469 nan 8.310 nan 0.000 0.478 218 P HA 0.517 nan 4.420 nan 0.000 0.279 218 P C -0.051 177.146 177.300 -0.171 0.000 1.252 218 P CA -0.591 62.455 63.100 -0.090 0.000 0.811 218 P CB 0.465 32.158 31.700 -0.013 0.000 1.035 219 F N 0.725 120.678 119.950 0.006 0.000 2.375 219 F HA 0.373 4.900 4.527 0.000 0.000 0.333 219 F C 0.972 176.776 175.800 0.007 0.000 1.104 219 F CA -0.108 57.896 58.000 0.006 0.000 1.149 219 F CB 0.538 39.541 39.000 0.005 0.000 1.190 219 F HN 0.042 nan 8.300 nan 0.000 0.533 220 I N 4.254 124.944 120.570 0.200 0.000 2.382 220 I HA 0.231 4.401 4.170 0.000 0.000 0.286 220 I C -1.054 175.125 176.117 0.102 0.000 1.002 220 I CA -0.861 60.509 61.300 0.118 0.000 1.135 220 I CB 1.636 39.684 38.000 0.080 0.000 1.288 220 I HN 0.308 nan 8.210 nan 0.000 0.448 221 L N 8.217 129.484 121.223 0.074 0.000 2.290 221 L HA 0.417 4.757 4.340 0.000 0.000 0.284 221 L C -0.835 176.054 176.870 0.031 0.000 1.078 221 L CA 0.152 55.019 54.840 0.045 0.000 0.815 221 L CB 0.718 42.794 42.059 0.029 0.000 1.162 221 L HN 0.475 nan 8.230 nan 0.000 0.435 222 L N 6.743 127.978 121.223 0.020 0.000 2.371 222 L HA 0.595 4.935 4.340 0.000 0.000 0.262 222 L C 0.023 176.892 176.870 -0.002 0.000 1.054 222 L CA -0.145 54.697 54.840 0.004 0.000 0.924 222 L CB 0.810 42.868 42.059 -0.001 0.000 1.295 222 L HN 0.772 nan 8.230 nan 0.000 0.441 223 A N 0.927 123.747 122.820 -0.000 0.000 2.260 223 A HA 0.392 4.712 4.320 0.000 0.000 0.314 223 A C -0.196 177.386 177.584 -0.004 0.000 1.257 223 A CA -0.455 51.582 52.037 0.000 0.000 0.871 223 A CB 0.532 19.536 19.000 0.007 0.000 1.166 223 A HN 0.590 nan 8.150 nan 0.000 0.522 224 D N 2.546 122.943 120.400 -0.005 0.000 2.767 224 D HA 0.374 5.014 4.640 0.000 0.000 0.241 224 D C -0.084 176.217 176.300 0.002 0.000 1.187 224 D CA 0.040 54.036 54.000 -0.007 0.000 0.999 224 D CB -0.602 40.191 40.800 -0.012 0.000 1.042 224 D HN 0.603 nan 8.370 nan 0.000 0.510 225 K N -0.607 119.798 120.400 0.007 0.000 2.736 225 K HA 0.296 4.616 4.320 0.000 0.000 0.290 225 K C -1.178 175.433 176.600 0.018 0.000 1.033 225 K CA -1.170 55.125 56.287 0.013 0.000 0.852 225 K CB 0.670 33.176 32.500 0.011 0.000 1.494 225 K HN -0.200 nan 8.250 nan 0.000 0.378 226 K N 1.642 122.055 120.400 0.022 0.000 2.316 226 K HA 0.309 4.629 4.320 0.000 0.000 0.289 226 K C -0.571 176.044 176.600 0.025 0.000 1.070 226 K CA -0.331 55.972 56.287 0.027 0.000 0.928 226 K CB 0.377 32.894 32.500 0.028 0.000 1.039 226 K HN 0.373 nan 8.250 nan 0.000 0.480 227 I N 2.539 123.127 120.570 0.029 0.000 2.301 227 I HA 0.027 4.197 4.170 0.000 0.000 0.292 227 I C 0.804 176.941 176.117 0.033 0.000 1.046 227 I CA 0.061 61.378 61.300 0.029 0.000 1.282 227 I CB 1.471 39.489 38.000 0.030 0.000 1.409 227 I HN 0.615 nan 8.210 nan 0.000 0.484 228 S N 3.690 119.407 115.700 0.028 0.000 2.499 228 S HA 0.196 4.666 4.470 0.000 0.000 0.225 228 S C 0.597 175.212 174.600 0.026 0.000 1.050 228 S CA 0.088 58.305 58.200 0.028 0.000 0.928 228 S CB 0.172 63.385 63.200 0.023 0.000 0.803 228 S HN 0.600 nan 8.310 nan 0.000 0.506 229 N N 1.333 120.046 118.700 0.022 0.000 2.342 229 N HA 0.338 5.079 4.740 0.000 0.000 0.293 229 N C -0.000 175.521 175.510 0.019 0.000 1.026 229 N CA -0.390 52.671 53.050 0.018 0.000 0.857 229 N CB 1.702 40.197 38.487 0.013 0.000 1.256 229 N HN 0.007 nan 8.380 nan 0.000 0.484 230 I N 2.045 122.626 120.570 0.019 0.000 2.916 230 I HA -0.135 4.035 4.170 0.000 0.000 0.267 230 I C 1.900 178.024 176.117 0.012 0.000 1.263 230 I CA 0.786 62.098 61.300 0.019 0.000 1.471 230 I CB 0.092 38.104 38.000 0.021 0.000 1.089 230 I HN 0.469 nan 8.210 nan 0.000 0.468 231 R N 1.700 122.206 120.500 0.010 0.000 2.136 231 R HA -0.251 4.089 4.340 0.000 0.000 0.242 231 R C 2.128 178.431 176.300 0.004 0.000 1.131 231 R CA 2.509 58.613 56.100 0.006 0.000 0.937 231 R CB -0.423 29.880 30.300 0.006 0.000 0.863 231 R HN 0.613 nan 8.270 nan 0.000 0.435 232 E N -0.816 119.387 120.200 0.005 0.000 2.427 232 E HA -0.120 4.230 4.350 0.000 0.000 0.196 232 E C 1.381 177.982 176.600 0.002 0.000 1.028 232 E CA 0.570 56.972 56.400 0.003 0.000 0.864 232 E CB 0.015 29.717 29.700 0.004 0.000 0.813 232 E HN 0.267 nan 8.360 nan 0.000 0.514 233 M N 0.783 120.386 119.600 0.005 0.000 2.288 233 M HA 0.069 4.549 4.480 0.000 0.000 0.266 233 M C 2.220 178.519 176.300 -0.002 0.000 1.072 233 M CA 0.689 55.991 55.300 0.005 0.000 1.132 233 M CB -0.613 31.995 32.600 0.014 0.000 1.386 233 M HN 0.186 nan 8.290 nan 0.000 0.432 234 L N 0.624 121.846 121.223 -0.001 0.000 1.990 234 L HA -0.224 4.116 4.340 0.000 0.000 0.213 234 L C -0.302 176.559 176.870 -0.014 0.000 1.072 234 L CA 1.823 56.660 54.840 -0.005 0.000 0.755 234 L CB -2.420 39.637 42.059 -0.003 0.000 0.889 234 L HN 0.174 nan 8.230 nan 0.000 0.432 235 P HA -0.159 nan 4.420 nan 0.000 0.216 235 P C 1.879 179.158 177.300 -0.035 0.000 1.153 235 P CA 1.512 64.599 63.100 -0.022 0.000 0.858 235 P CB -0.009 31.680 31.700 -0.019 0.000 0.789 236 V N 0.007 119.900 119.914 -0.035 0.000 2.323 236 V HA -0.173 3.947 4.120 0.000 0.000 0.244 236 V C 2.822 178.880 176.094 -0.061 0.000 1.041 236 V CA 1.347 63.616 62.300 -0.052 0.000 1.025 236 V CB -1.207 30.592 31.823 -0.040 0.000 0.656 236 V HN -0.008 nan 8.190 nan 0.000 0.451 237 L N -0.074 121.127 121.223 -0.036 0.000 2.079 237 L HA -0.237 4.103 4.340 0.000 0.000 0.210 237 L C 2.571 179.420 176.870 -0.035 0.000 1.081 237 L CA 2.024 56.848 54.840 -0.027 0.000 0.752 237 L CB -0.419 41.637 42.059 -0.004 0.000 0.896 237 L HN 0.436 nan 8.230 nan 0.000 0.433 238 E N -0.044 120.136 120.200 -0.035 0.000 2.107 238 E HA -0.181 4.169 4.350 0.000 0.000 0.191 238 E C 2.213 178.782 176.600 -0.053 0.000 0.982 238 E CA 0.967 57.347 56.400 -0.033 0.000 0.809 238 E CB 0.035 29.720 29.700 -0.025 0.000 0.756 238 E HN 0.427 nan 8.360 nan 0.000 0.459 239 A N 0.314 123.087 122.820 -0.077 0.000 1.908 239 A HA -0.157 4.164 4.320 0.000 0.000 0.218 239 A C 2.401 179.884 177.584 -0.168 0.000 1.181 239 A CA 1.480 53.447 52.037 -0.116 0.000 0.627 239 A CB -0.742 18.176 19.000 -0.136 0.000 0.818 239 A HN 0.235 nan 8.150 nan 0.000 0.445 240 V N -0.252 119.553 119.914 -0.181 0.000 2.343 240 V HA -0.240 3.880 4.120 0.000 0.000 0.247 240 V C 3.058 179.117 176.094 -0.058 0.000 1.051 240 V CA 1.877 64.066 62.300 -0.184 0.000 1.036 240 V CB -1.100 30.653 31.823 -0.116 0.000 0.654 240 V HN 0.635 nan 8.190 nan 0.000 0.451 241 A N 1.262 124.061 122.820 -0.035 0.000 1.883 241 A HA -0.294 4.027 4.320 0.000 0.000 0.217 241 A C 2.203 179.788 177.584 0.001 0.000 1.186 241 A CA 2.432 54.467 52.037 -0.004 0.000 0.624 241 A CB -0.501 18.496 19.000 -0.005 0.000 0.822 241 A HN 0.750 nan 8.150 nan 0.000 0.444 242 K N -0.420 119.972 120.400 -0.014 0.000 2.288 242 K HA 0.270 4.590 4.320 0.000 0.000 0.201 242 K C 1.815 178.423 176.600 0.012 0.000 1.048 242 K CA 1.240 57.525 56.287 -0.004 0.000 0.956 242 K CB -0.380 32.112 32.500 -0.013 0.000 0.746 242 K HN 0.254 nan 8.250 nan 0.000 0.461 243 A N 1.566 124.393 122.820 0.011 0.000 1.929 243 A HA 0.163 4.483 4.320 0.000 0.000 0.216 243 A C 1.822 179.473 177.584 0.111 0.000 1.176 243 A CA 0.989 53.071 52.037 0.075 0.000 0.628 243 A CB -1.008 18.048 19.000 0.092 0.000 0.816 243 A HN 0.651 nan 8.150 nan 0.000 0.444 244 G N -1.142 107.714 108.800 0.092 0.000 2.212 244 G HA2 -0.218 3.743 3.960 0.000 0.000 0.255 244 G HA3 -0.218 3.743 3.960 0.000 0.000 0.255 244 G C -0.076 174.889 174.900 0.107 0.000 1.062 244 G CA 0.672 45.821 45.100 0.082 0.000 0.815 244 G HN 0.655 nan 8.290 nan 0.000 0.497 245 K N -0.234 120.268 120.400 0.171 0.000 2.469 245 K HA 0.567 4.887 4.320 0.000 0.000 0.254 245 K C -2.569 174.149 176.600 0.196 0.000 0.939 245 K CA -2.219 54.169 56.287 0.168 0.000 0.812 245 K CB 2.575 35.170 32.500 0.160 0.000 1.301 245 K HN -0.019 nan 8.250 nan 0.000 0.433 246 P HA 0.039 nan 4.420 nan 0.000 0.271 246 P C -1.359 176.028 177.300 0.146 0.000 1.233 246 P CA -0.482 62.681 63.100 0.105 0.000 0.789 246 P CB 0.449 32.183 31.700 0.057 0.000 0.951 247 L N 2.003 123.289 121.223 0.105 0.000 2.381 247 L HA 0.510 4.851 4.340 0.000 0.000 0.274 247 L C -1.460 175.437 176.870 0.045 0.000 0.988 247 L CA -0.814 54.090 54.840 0.107 0.000 0.824 247 L CB 1.461 43.571 42.059 0.086 0.000 1.263 247 L HN 0.105 nan 8.230 nan 0.000 0.410 248 L N 6.691 127.945 121.223 0.051 0.000 2.257 248 L HA 0.562 4.902 4.340 0.000 0.000 0.290 248 L C -0.839 176.047 176.870 0.028 0.000 1.044 248 L CA 0.098 54.949 54.840 0.018 0.000 0.810 248 L CB 0.681 42.760 42.059 0.033 0.000 1.193 248 L HN 0.545 nan 8.230 nan 0.000 0.425 249 I N 6.984 127.552 120.570 -0.004 0.000 2.287 249 I HA 0.301 4.472 4.170 0.000 0.000 0.290 249 I C -0.372 175.758 176.117 0.021 0.000 1.069 249 I CA -0.190 61.116 61.300 0.009 0.000 1.237 249 I CB 0.425 38.423 38.000 -0.003 0.000 1.418 249 I HN 0.474 nan 8.210 nan 0.000 0.481 250 I N 6.240 126.832 120.570 0.038 0.000 2.312 250 I HA 0.685 4.855 4.170 0.000 0.000 0.290 250 I C 0.370 176.493 176.117 0.011 0.000 1.008 250 I CA -0.046 61.278 61.300 0.040 0.000 1.226 250 I CB 1.107 39.128 38.000 0.036 0.000 1.371 250 I HN 0.649 nan 8.210 nan 0.000 0.468 251 A N 4.687 127.517 122.820 0.016 0.000 2.564 251 A HA 0.422 4.742 4.320 0.000 0.000 0.288 251 A C 0.652 178.246 177.584 0.016 0.000 1.164 251 A CA -0.568 51.476 52.037 0.012 0.000 0.712 251 A CB 1.329 20.341 19.000 0.020 0.000 1.303 251 A HN 0.718 nan 8.150 nan 0.000 0.418 252 E N -0.592 119.618 120.200 0.017 0.000 2.118 252 E HA -0.136 4.214 4.350 0.000 0.000 0.195 252 E C -0.328 176.296 176.600 0.040 0.000 0.992 252 E CA 1.724 58.141 56.400 0.027 0.000 0.804 252 E CB 0.144 29.861 29.700 0.027 0.000 0.741 252 E HN 0.575 nan 8.360 nan 0.000 0.458 253 D N -2.199 118.225 120.400 0.040 0.000 2.720 253 D HA 0.115 4.755 4.640 0.000 0.000 0.239 253 D C -1.871 174.461 176.300 0.052 0.000 1.218 253 D CA -0.506 53.524 54.000 0.050 0.000 0.748 253 D CB 1.906 42.736 40.800 0.049 0.000 1.387 253 D HN -0.155 nan 8.370 nan 0.000 0.438 254 V N 2.783 122.737 119.914 0.066 0.000 2.284 254 V HA 0.396 4.517 4.120 0.000 0.000 0.274 254 V C 0.121 176.264 176.094 0.081 0.000 1.023 254 V CA -0.581 61.762 62.300 0.072 0.000 0.808 254 V CB 1.107 32.981 31.823 0.085 0.000 1.035 254 V HN 0.356 nan 8.190 nan 0.000 0.445 255 E N 2.316 122.553 120.200 0.063 0.000 2.227 255 E HA 0.617 4.967 4.350 0.000 0.000 0.268 255 E C 1.082 177.713 176.600 0.051 0.000 0.990 255 E CA 0.169 56.604 56.400 0.057 0.000 0.856 255 E CB 2.106 31.832 29.700 0.044 0.000 1.159 255 E HN 0.721 nan 8.360 nan 0.000 0.401 256 G N 2.315 111.143 108.800 0.046 0.000 2.690 256 G HA2 -0.463 3.497 3.960 0.000 0.000 0.334 256 G HA3 -0.463 3.497 3.960 0.000 0.000 0.334 256 G C 1.092 176.011 174.900 0.032 0.000 1.250 256 G CA 0.872 45.993 45.100 0.034 0.000 0.994 256 G HN 0.702 nan 8.290 nan 0.000 0.549 257 E N 1.067 121.282 120.200 0.025 0.000 2.049 257 E HA -0.182 4.168 4.350 0.000 0.000 0.198 257 E C 3.030 179.648 176.600 0.029 0.000 1.007 257 E CA 2.394 58.806 56.400 0.020 0.000 0.809 257 E CB -0.607 29.103 29.700 0.016 0.000 0.749 257 E HN 0.815 nan 8.360 nan 0.000 0.450 258 A N 1.224 124.066 122.820 0.037 0.000 1.883 258 A HA -0.197 4.124 4.320 0.000 0.000 0.217 258 A C 2.265 179.892 177.584 0.073 0.000 1.186 258 A CA 1.610 53.676 52.037 0.049 0.000 0.624 258 A CB -0.784 18.245 19.000 0.048 0.000 0.822 258 A HN 0.360 nan 8.150 nan 0.000 0.444 259 L N -0.330 120.944 121.223 0.085 0.000 2.017 259 L HA -0.074 4.266 4.340 0.000 0.000 0.208 259 L C 2.679 179.601 176.870 0.087 0.000 1.073 259 L CA 2.284 57.200 54.840 0.126 0.000 0.745 259 L CB -0.622 41.512 42.059 0.125 0.000 0.894 259 L HN 0.336 nan 8.230 nan 0.000 0.432 260 A N -1.479 121.364 122.820 0.038 0.000 1.933 260 A HA -0.196 4.124 4.320 0.000 0.000 0.218 260 A C 2.249 179.827 177.584 -0.011 0.000 1.175 260 A CA 2.260 54.293 52.037 -0.006 0.000 0.628 260 A CB -1.228 17.765 19.000 -0.012 0.000 0.814 260 A HN 0.540 nan 8.150 nan 0.000 0.444 261 T N 0.572 115.135 114.554 0.015 0.000 2.708 261 T HA -0.093 4.257 4.350 0.000 0.000 0.266 261 T C 1.775 176.496 174.700 0.035 0.000 1.037 261 T CA 1.540 63.651 62.100 0.017 0.000 1.146 261 T CB -0.388 68.496 68.868 0.025 0.000 0.865 261 T HN 0.377 nan 8.240 nan 0.000 0.435 262 L N 0.651 121.924 121.223 0.083 0.000 2.141 262 L HA -0.040 4.300 4.340 0.000 0.000 0.209 262 L C 2.580 179.535 176.870 0.143 0.000 1.094 262 L CA 0.573 55.508 54.840 0.158 0.000 0.763 262 L CB -0.589 41.624 42.059 0.256 0.000 0.908 262 L HN 0.150 nan 8.230 nan 0.000 0.437 263 V N -0.919 118.989 119.914 -0.010 0.000 2.255 263 V HA -0.192 3.928 4.120 0.000 0.000 0.243 263 V C 2.339 178.336 176.094 -0.161 0.000 1.038 263 V CA 1.368 63.528 62.300 -0.234 0.000 1.008 263 V CB -0.173 31.449 31.823 -0.335 0.000 0.645 263 V HN 0.158 nan 8.190 nan 0.000 0.449 264 V N 0.687 120.528 119.914 -0.122 0.000 2.720 264 V HA -0.253 3.867 4.120 0.000 0.000 0.256 264 V C 1.992 178.052 176.094 -0.056 0.000 1.082 264 V CA 2.180 64.418 62.300 -0.104 0.000 1.101 264 V CB -1.174 30.597 31.823 -0.087 0.000 0.693 264 V HN 0.603 nan 8.190 nan 0.000 0.479 265 N N -0.588 118.099 118.700 -0.021 0.000 2.148 265 N HA -0.139 4.601 4.740 0.000 0.000 0.186 265 N C 1.987 177.507 175.510 0.017 0.000 1.031 265 N CA 1.458 54.511 53.050 0.005 0.000 0.848 265 N CB -0.144 38.359 38.487 0.027 0.000 1.005 265 N HN 0.316 nan 8.380 nan 0.000 0.427 266 T N 0.497 115.076 114.554 0.043 0.000 2.867 266 T HA -0.022 4.328 4.350 0.000 0.000 0.268 266 T C 1.779 176.496 174.700 0.028 0.000 1.057 266 T CA 0.808 62.949 62.100 0.069 0.000 1.136 266 T CB -0.086 68.886 68.868 0.173 0.000 0.874 266 T HN 0.137 nan 8.240 nan 0.000 0.466 267 M N 0.770 120.358 119.600 -0.021 0.000 2.296 267 M HA -0.013 4.467 4.480 0.000 0.000 0.265 267 M C 1.665 177.950 176.300 -0.025 0.000 1.064 267 M CA 1.416 56.694 55.300 -0.037 0.000 1.109 267 M CB 0.098 32.635 32.600 -0.104 0.000 1.396 267 M HN 0.203 nan 8.290 nan 0.000 0.430 268 R N -1.319 119.167 120.500 -0.024 0.000 2.633 268 R HA 0.383 4.723 4.340 0.000 0.000 0.348 268 R C 0.697 176.993 176.300 -0.006 0.000 1.100 268 R CA 0.519 56.607 56.100 -0.019 0.000 1.068 268 R CB 0.057 30.341 30.300 -0.027 0.000 1.351 268 R HN 0.303 nan 8.270 nan 0.000 0.575 269 G N 0.841 109.644 108.800 0.005 0.000 2.195 269 G HA2 -0.275 3.685 3.960 0.000 0.000 0.224 269 G HA3 -0.275 3.685 3.960 0.000 0.000 0.224 269 G C 0.573 175.484 174.900 0.017 0.000 0.990 269 G CA 0.235 45.341 45.100 0.011 0.000 0.639 269 G HN 0.270 nan 8.290 nan 0.000 0.514 270 I N 0.680 121.260 120.570 0.018 0.000 2.206 270 I HA 0.175 4.345 4.170 0.000 0.000 0.239 270 I C 1.405 177.537 176.117 0.026 0.000 1.078 270 I CA 1.681 62.992 61.300 0.017 0.000 1.367 270 I CB -0.093 37.914 38.000 0.012 0.000 1.078 270 I HN 0.292 nan 8.210 nan 0.000 0.413 271 V N -0.942 118.994 119.914 0.037 0.000 2.495 271 V HA 0.423 4.544 4.120 0.000 0.000 0.298 271 V C -0.293 175.842 176.094 0.069 0.000 1.031 271 V CA -1.110 61.220 62.300 0.049 0.000 0.871 271 V CB 1.495 33.347 31.823 0.049 0.000 0.988 271 V HN 0.105 nan 8.190 nan 0.000 0.432 272 K N 3.381 123.823 120.400 0.070 0.000 2.183 272 K HA 0.600 4.920 4.320 0.000 0.000 0.272 272 K C -1.015 175.640 176.600 0.092 0.000 1.113 272 K CA -0.111 56.228 56.287 0.087 0.000 0.949 272 K CB 0.416 32.958 32.500 0.069 0.000 1.365 272 K HN 0.748 nan 8.250 nan 0.000 0.420 273 V N 2.373 122.359 119.914 0.120 0.000 2.735 273 V HA 0.766 4.886 4.120 0.000 0.000 0.310 273 V C -0.641 175.455 176.094 0.004 0.000 1.061 273 V CA -1.036 61.307 62.300 0.072 0.000 0.913 273 V CB 1.774 33.640 31.823 0.073 0.000 1.005 273 V HN 0.759 nan 8.190 nan 0.000 0.428 274 A N 2.750 125.449 122.820 -0.201 0.000 2.435 274 A HA 1.016 5.337 4.320 0.000 0.000 0.304 274 A C -0.529 176.740 177.584 -0.525 0.000 1.064 274 A CA -0.312 51.320 52.037 -0.675 0.000 0.727 274 A CB 1.911 20.659 19.000 -0.419 0.000 1.284 274 A HN 1.557 nan 8.150 nan 0.000 0.415 275 A N 0.805 123.188 122.820 -0.729 0.000 2.393 275 A HA 0.820 5.140 4.320 0.000 0.000 0.306 275 A C -0.367 177.135 177.584 -0.137 0.000 1.050 275 A CA -0.085 51.785 52.037 -0.278 0.000 0.724 275 A CB 1.265 20.178 19.000 -0.145 0.000 1.248 275 A HN 2.286 nan 8.150 nan 0.000 0.424 276 V N -0.730 119.178 119.914 -0.010 0.000 3.102 276 V HA 0.673 4.794 4.120 0.000 0.000 0.312 276 V C -0.448 175.710 176.094 0.106 0.000 1.135 276 V CA -1.290 61.054 62.300 0.073 0.000 1.022 276 V CB 1.511 33.403 31.823 0.114 0.000 1.056 276 V HN 0.838 nan 8.190 nan 0.000 0.436 277 K N 1.806 122.279 120.400 0.123 0.000 2.326 277 K HA 0.655 4.975 4.320 0.000 0.000 0.275 277 K C 0.412 177.073 176.600 0.103 0.000 1.018 277 K CA 0.372 56.721 56.287 0.102 0.000 0.962 277 K CB 1.192 33.749 32.500 0.095 0.000 0.953 277 K HN 1.122 nan 8.250 nan 0.000 0.475 278 A N 4.720 127.551 122.820 0.017 0.000 2.498 278 A HA 0.188 4.508 4.320 0.000 0.000 0.239 278 A C -2.066 175.472 177.584 -0.076 0.000 1.068 278 A CA -1.000 50.980 52.037 -0.095 0.000 0.766 278 A CB -0.390 18.561 19.000 -0.082 0.000 1.003 278 A HN 0.467 nan 8.150 nan 0.000 0.497 279 P HA 0.419 nan 4.420 nan 0.000 0.274 279 P C 0.832 178.131 177.300 -0.001 0.000 1.231 279 P CA 1.289 64.350 63.100 -0.064 0.000 0.790 279 P CB 0.817 32.413 31.700 -0.174 0.000 0.951 280 G N 1.864 110.718 108.800 0.090 0.000 2.552 280 G HA2 -0.090 3.871 3.960 0.000 0.000 0.265 280 G HA3 -0.090 3.871 3.960 0.000 0.000 0.265 280 G C -0.707 174.361 174.900 0.281 0.000 1.234 280 G CA 0.366 45.566 45.100 0.166 0.000 0.944 280 G HN 0.813 nan 8.290 nan 0.000 0.568 281 F N -2.801 117.155 119.950 0.009 0.000 2.741 281 F HA 0.703 5.231 4.527 0.000 0.000 0.311 281 F C 0.830 176.637 175.800 0.012 0.000 1.149 281 F CA 0.525 58.531 58.000 0.010 0.000 0.930 281 F CB 0.790 39.800 39.000 0.018 0.000 1.312 281 F HN 2.544 nan 8.300 nan 0.000 0.450 282 G N 1.764 110.557 108.800 -0.011 0.000 2.547 282 G HA2 -0.294 3.666 3.960 0.000 0.000 0.271 282 G HA3 -0.294 3.666 3.960 0.000 0.000 0.271 282 G C 0.110 174.934 174.900 -0.128 0.000 1.209 282 G CA 0.697 45.729 45.100 -0.114 0.000 0.959 282 G HN 0.951 nan 8.290 nan 0.000 0.563 283 D N 0.039 120.354 120.400 -0.142 0.000 2.117 283 D HA -0.050 4.591 4.640 0.000 0.000 0.197 283 D C 2.323 178.554 176.300 -0.116 0.000 0.987 283 D CA 1.321 55.260 54.000 -0.100 0.000 0.829 283 D CB -0.283 40.469 40.800 -0.080 0.000 0.961 283 D HN 0.471 nan 8.370 nan 0.000 0.460 284 R N 0.767 121.165 120.500 -0.170 0.000 2.091 284 R HA -0.119 4.221 4.340 0.000 0.000 0.238 284 R C 2.257 178.482 176.300 -0.126 0.000 1.136 284 R CA 1.055 57.062 56.100 -0.154 0.000 0.959 284 R CB -0.033 30.147 30.300 -0.199 0.000 0.856 284 R HN 0.097 nan 8.270 nan 0.000 0.437 285 R N 0.613 121.038 120.500 -0.126 0.000 2.083 285 R HA -0.142 4.198 4.340 0.000 0.000 0.237 285 R C 1.888 178.140 176.300 -0.080 0.000 1.137 285 R CA 1.693 57.743 56.100 -0.083 0.000 0.951 285 R CB -0.030 30.250 30.300 -0.034 0.000 0.851 285 R HN 0.092 nan 8.270 nan 0.000 0.434 286 K N 0.262 120.622 120.400 -0.067 0.000 2.063 286 K HA -0.118 4.202 4.320 0.000 0.000 0.208 286 K C 2.047 178.610 176.600 -0.062 0.000 1.048 286 K CA 1.480 57.734 56.287 -0.055 0.000 0.928 286 K CB -0.529 31.945 32.500 -0.043 0.000 0.713 286 K HN 0.267 nan 8.250 nan 0.000 0.442 287 A N 1.613 124.392 122.820 -0.068 0.000 1.873 287 A HA -0.087 4.234 4.320 0.000 0.000 0.215 287 A C 2.318 179.857 177.584 -0.075 0.000 1.186 287 A CA 1.542 53.540 52.037 -0.065 0.000 0.616 287 A CB -0.449 18.511 19.000 -0.066 0.000 0.823 287 A HN 0.207 nan 8.150 nan 0.000 0.442 288 M N -0.703 118.841 119.600 -0.094 0.000 2.296 288 M HA -0.043 4.437 4.480 0.000 0.000 0.265 288 M C 2.050 178.266 176.300 -0.141 0.000 1.064 288 M CA 0.972 56.202 55.300 -0.116 0.000 1.109 288 M CB -0.439 32.078 32.600 -0.139 0.000 1.396 288 M HN 0.373 nan 8.290 nan 0.000 0.430 289 L N -0.062 121.084 121.223 -0.130 0.000 2.083 289 L HA -0.247 4.093 4.340 0.000 0.000 0.209 289 L C 2.658 179.479 176.870 -0.082 0.000 1.083 289 L CA 1.273 56.041 54.840 -0.120 0.000 0.752 289 L CB -0.411 41.593 42.059 -0.090 0.000 0.899 289 L HN 0.303 nan 8.230 nan 0.000 0.433 290 Q N 0.115 119.877 119.800 -0.064 0.000 2.119 290 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 290 Q C 1.585 177.560 176.000 -0.041 0.000 0.972 290 Q CA 1.611 57.388 55.803 -0.044 0.000 0.847 290 Q CB -0.088 28.627 28.738 -0.037 0.000 0.903 290 Q HN 0.373 nan 8.270 nan 0.000 0.433 291 D N -0.102 120.267 120.400 -0.052 0.000 2.103 291 D HA -0.194 4.446 4.640 0.000 0.000 0.190 291 D C 1.810 178.090 176.300 -0.032 0.000 0.997 291 D CA 1.800 55.775 54.000 -0.042 0.000 0.833 291 D CB -0.321 40.448 40.800 -0.051 0.000 0.961 291 D HN 0.352 nan 8.370 nan 0.000 0.447 292 I N 1.010 121.551 120.570 -0.049 0.000 2.127 292 I HA -0.315 3.855 4.170 0.000 0.000 0.241 292 I C 2.501 178.612 176.117 -0.009 0.000 1.075 292 I CA 1.276 62.561 61.300 -0.025 0.000 1.334 292 I CB -0.408 37.555 38.000 -0.062 0.000 1.040 292 I HN -0.049 nan 8.210 nan 0.000 0.405 293 A N 0.575 123.383 122.820 -0.020 0.000 1.884 293 A HA -0.287 4.034 4.320 0.000 0.000 0.219 293 A C 2.412 179.996 177.584 -0.001 0.000 1.197 293 A CA 2.933 54.966 52.037 -0.006 0.000 0.637 293 A CB -1.368 17.625 19.000 -0.013 0.000 0.827 293 A HN 0.436 nan 8.150 nan 0.000 0.450 294 T N 0.186 114.736 114.554 -0.007 0.000 2.746 294 T HA -0.105 4.245 4.350 0.000 0.000 0.267 294 T C 1.795 176.496 174.700 0.001 0.000 1.039 294 T CA 1.227 63.325 62.100 -0.004 0.000 1.142 294 T CB -0.307 68.556 68.868 -0.009 0.000 0.866 294 T HN 0.326 nan 8.240 nan 0.000 0.444 295 L N 1.935 123.159 121.223 0.002 0.000 2.191 295 L HA -0.056 4.284 4.340 0.000 0.000 0.212 295 L C 2.012 178.887 176.870 0.010 0.000 1.103 295 L CA 1.972 56.816 54.840 0.007 0.000 0.769 295 L CB -0.990 41.077 42.059 0.014 0.000 0.908 295 L HN 0.467 nan 8.230 nan 0.000 0.438 296 T N -5.409 109.153 114.554 0.012 0.000 3.044 296 T HA 0.312 4.662 4.350 0.000 0.000 0.260 296 T C 1.315 176.025 174.700 0.016 0.000 1.019 296 T CA 0.416 62.524 62.100 0.014 0.000 0.921 296 T CB 0.531 69.413 68.868 0.023 0.000 1.053 296 T HN 0.406 nan 8.240 nan 0.000 0.533 297 G N 0.903 109.712 108.800 0.015 0.000 2.184 297 G HA2 -0.109 3.852 3.960 0.000 0.000 0.264 297 G HA3 -0.109 3.852 3.960 0.000 0.000 0.264 297 G C 0.509 175.425 174.900 0.027 0.000 0.975 297 G CA -0.110 45.001 45.100 0.018 0.000 0.642 297 G HN 1.040 nan 8.290 nan 0.000 0.536 298 G N -0.955 107.863 108.800 0.030 0.000 2.562 298 G HA2 0.596 4.556 3.960 0.000 0.000 0.275 298 G HA3 0.596 4.556 3.960 0.000 0.000 0.275 298 G C -0.097 174.814 174.900 0.020 0.000 1.196 298 G CA 0.614 45.735 45.100 0.035 0.000 0.908 298 G HN 0.709 nan 8.290 nan 0.000 0.524 299 T N 0.043 114.608 114.554 0.018 0.000 2.792 299 T HA 0.387 4.737 4.350 0.000 0.000 0.280 299 T C 0.064 174.766 174.700 0.003 0.000 0.990 299 T CA -0.427 61.678 62.100 0.008 0.000 0.960 299 T CB 1.773 70.645 68.868 0.007 0.000 0.939 299 T HN 0.342 nan 8.240 nan 0.000 0.439 300 V N 4.182 124.094 119.914 -0.004 0.000 2.521 300 V HA 0.139 4.260 4.120 0.000 0.000 0.286 300 V C 0.233 176.324 176.094 -0.006 0.000 1.034 300 V CA -0.279 62.016 62.300 -0.009 0.000 1.045 300 V CB -0.199 31.613 31.823 -0.018 0.000 0.974 300 V HN 0.728 nan 8.190 nan 0.000 0.480 301 I N 5.704 126.271 120.570 -0.004 0.000 2.269 301 I HA 0.231 4.401 4.170 0.000 0.000 0.293 301 I C 0.598 176.712 176.117 -0.004 0.000 1.106 301 I CA 0.713 62.011 61.300 -0.003 0.000 1.248 301 I CB 0.648 38.647 38.000 -0.002 0.000 1.444 301 I HN 0.720 nan 8.210 nan 0.000 0.497 302 S N 3.002 118.699 115.700 -0.005 0.000 2.501 302 S HA 0.457 4.927 4.470 0.000 0.000 0.301 302 S C 0.653 175.252 174.600 -0.002 0.000 1.096 302 S CA -0.832 57.365 58.200 -0.005 0.000 1.063 302 S CB 1.738 64.933 63.200 -0.008 0.000 1.042 302 S HN 0.580 nan 8.310 nan 0.000 0.494 303 E N 1.502 121.702 120.200 -0.000 0.000 2.150 303 E HA -0.146 4.204 4.350 0.000 0.000 0.193 303 E C 1.400 178.000 176.600 0.000 0.000 0.985 303 E CA 1.170 57.571 56.400 0.001 0.000 0.814 303 E CB -0.074 29.628 29.700 0.003 0.000 0.752 303 E HN 0.812 nan 8.360 nan 0.000 0.466 304 E N 0.527 120.726 120.200 -0.001 0.000 2.153 304 E HA -0.170 4.181 4.350 0.000 0.000 0.194 304 E C 1.938 178.537 176.600 -0.002 0.000 0.988 304 E CA 0.872 57.271 56.400 -0.002 0.000 0.811 304 E CB -0.039 29.659 29.700 -0.003 0.000 0.746 304 E HN 0.355 nan 8.360 nan 0.000 0.466 305 I N -0.794 119.774 120.570 -0.003 0.000 3.030 305 I HA 0.071 4.241 4.170 0.000 0.000 0.270 305 I C 1.308 177.424 176.117 -0.002 0.000 1.211 305 I CA 0.578 61.876 61.300 -0.003 0.000 1.479 305 I CB 0.318 38.315 38.000 -0.004 0.000 1.105 305 I HN 0.222 nan 8.210 nan 0.000 0.447 306 G N 1.416 110.215 108.800 -0.002 0.000 2.151 306 G HA2 -0.172 3.789 3.960 0.000 0.000 0.156 306 G HA3 -0.172 3.789 3.960 0.000 0.000 0.156 306 G C 0.046 174.945 174.900 -0.002 0.000 1.017 306 G CA -0.580 44.519 45.100 -0.001 0.000 0.686 306 G HN 0.117 nan 8.290 nan 0.000 0.503 307 M N 0.494 120.093 119.600 -0.002 0.000 2.249 307 M HA 0.512 4.993 4.480 0.000 0.000 0.351 307 M C 0.339 176.638 176.300 -0.002 0.000 1.180 307 M CA 0.140 55.439 55.300 -0.002 0.000 1.127 307 M CB 1.027 33.625 32.600 -0.003 0.000 1.546 307 M HN 0.234 nan 8.290 nan 0.000 0.461 308 E N 1.788 121.987 120.200 -0.002 0.000 2.212 308 E HA 0.278 4.628 4.350 0.000 0.000 0.268 308 E C 0.006 176.604 176.600 -0.004 0.000 0.902 308 E CA -0.497 55.901 56.400 -0.002 0.000 0.779 308 E CB 2.011 31.710 29.700 -0.002 0.000 1.172 308 E HN 0.650 nan 8.360 nan 0.000 0.409 309 L N 1.898 123.120 121.223 -0.003 0.000 2.551 309 L HA -0.124 4.217 4.340 0.000 0.000 0.228 309 L C 1.353 178.218 176.870 -0.008 0.000 1.153 309 L CA 0.970 55.807 54.840 -0.004 0.000 0.851 309 L CB -0.102 41.956 42.059 -0.001 0.000 0.959 309 L HN 0.547 nan 8.230 nan 0.000 0.451 310 E N -0.143 120.053 120.200 -0.007 0.000 2.170 310 E HA -0.084 4.266 4.350 0.000 0.000 0.191 310 E C 1.604 178.197 176.600 -0.012 0.000 0.981 310 E CA 0.633 57.027 56.400 -0.010 0.000 0.830 310 E CB 0.153 29.849 29.700 -0.007 0.000 0.775 310 E HN 0.256 nan 8.360 nan 0.000 0.470 311 K N 0.344 120.738 120.400 -0.010 0.000 2.444 311 K HA 0.265 4.586 4.320 0.000 0.000 0.193 311 K C -0.072 176.520 176.600 -0.013 0.000 1.024 311 K CA 0.022 56.303 56.287 -0.011 0.000 1.077 311 K CB 0.750 33.245 32.500 -0.007 0.000 0.833 311 K HN -0.028 nan 8.250 nan 0.000 0.517 312 A N 2.125 124.936 122.820 -0.015 0.000 2.260 312 A HA 0.236 4.556 4.320 0.000 0.000 0.312 312 A C 0.458 178.024 177.584 -0.031 0.000 1.321 312 A CA -0.561 51.465 52.037 -0.018 0.000 0.928 312 A CB 0.121 19.112 19.000 -0.014 0.000 1.158 312 A HN 0.220 nan 8.150 nan 0.000 0.542 313 T N 0.407 114.941 114.554 -0.032 0.000 2.867 313 T HA 0.467 4.817 4.350 0.000 0.000 0.286 313 T C 1.315 175.973 174.700 -0.070 0.000 1.022 313 T CA -0.548 61.522 62.100 -0.050 0.000 0.933 313 T CB 0.205 69.050 68.868 -0.039 0.000 1.280 313 T HN 0.286 nan 8.240 nan 0.000 0.566 314 L N 0.819 121.979 121.223 -0.104 0.000 2.046 314 L HA -0.078 4.262 4.340 0.000 0.000 0.208 314 L C 2.790 179.635 176.870 -0.041 0.000 1.077 314 L CA 1.880 56.622 54.840 -0.163 0.000 0.747 314 L CB -0.745 41.180 42.059 -0.225 0.000 0.896 314 L HN 0.861 nan 8.230 nan 0.000 0.432 315 E N -1.091 119.106 120.200 -0.005 0.000 2.472 315 E HA -0.195 4.156 4.350 0.000 0.000 0.200 315 E C 1.306 177.927 176.600 0.035 0.000 1.046 315 E CA 1.014 57.435 56.400 0.034 0.000 0.871 315 E CB -0.384 29.330 29.700 0.024 0.000 0.806 315 E HN 0.395 nan 8.360 nan 0.000 0.533 316 D N -0.054 120.357 120.400 0.018 0.000 2.249 316 D HA 0.014 4.655 4.640 0.000 0.000 0.205 316 D C -0.047 176.279 176.300 0.042 0.000 0.962 316 D CA 0.270 54.282 54.000 0.021 0.000 0.860 316 D CB 0.194 40.997 40.800 0.004 0.000 0.955 316 D HN 0.189 nan 8.370 nan 0.000 0.505 317 L N 1.081 122.342 121.223 0.063 0.000 2.410 317 L HA 0.253 4.593 4.340 0.000 0.000 0.273 317 L C 1.316 178.293 176.870 0.179 0.000 1.152 317 L CA -0.020 54.895 54.840 0.126 0.000 0.855 317 L CB 0.811 42.961 42.059 0.151 0.000 1.129 317 L HN -0.190 nan 8.230 nan 0.000 0.463 318 G N 2.714 111.594 108.800 0.134 0.000 2.539 318 G HA2 0.441 4.402 3.960 0.000 0.000 0.258 318 G HA3 0.441 4.402 3.960 0.000 0.000 0.258 318 G C -0.551 174.398 174.900 0.083 0.000 1.202 318 G CA -0.392 44.764 45.100 0.093 0.000 0.851 318 G HN 0.590 nan 8.290 nan 0.000 0.556 319 Q N -0.934 118.868 119.800 0.003 0.000 2.413 319 Q HA 0.657 4.997 4.340 0.000 0.000 0.276 319 Q C -0.571 175.382 176.000 -0.078 0.000 1.099 319 Q CA -0.787 54.950 55.803 -0.109 0.000 0.814 319 Q CB 2.535 31.160 28.738 -0.187 0.000 1.379 319 Q HN 0.785 nan 8.270 nan 0.000 0.436 320 A N 0.978 123.736 122.820 -0.104 0.000 2.587 320 A HA 0.357 4.677 4.320 0.000 0.000 0.293 320 A C -0.177 177.357 177.584 -0.083 0.000 1.087 320 A CA -0.590 51.407 52.037 -0.066 0.000 0.692 320 A CB 1.627 20.608 19.000 -0.032 0.000 1.291 320 A HN 0.658 nan 8.150 nan 0.000 0.407 321 K N -0.174 120.191 120.400 -0.058 0.000 2.217 321 K HA 0.034 4.354 4.320 0.000 0.000 0.202 321 K C 0.443 177.015 176.600 -0.047 0.000 1.051 321 K CA 1.196 57.450 56.287 -0.055 0.000 0.952 321 K CB 0.048 32.525 32.500 -0.039 0.000 0.736 321 K HN 0.641 nan 8.250 nan 0.000 0.453 322 R N -0.620 119.857 120.500 -0.038 0.000 2.664 322 R HA 0.188 4.528 4.340 0.000 0.000 0.260 322 R C -1.865 174.421 176.300 -0.024 0.000 1.062 322 R CA -0.574 55.508 56.100 -0.029 0.000 0.902 322 R CB 1.797 32.084 30.300 -0.022 0.000 1.258 322 R HN -0.069 nan 8.270 nan 0.000 0.465 323 V N 0.392 120.294 119.914 -0.021 0.000 2.686 323 V HA 0.804 4.924 4.120 0.000 0.000 0.306 323 V C -1.185 174.894 176.094 -0.026 0.000 1.065 323 V CA -0.674 61.611 62.300 -0.025 0.000 0.894 323 V CB 1.999 33.811 31.823 -0.018 0.000 1.004 323 V HN 0.412 nan 8.190 nan 0.000 0.424 324 V N 5.784 125.674 119.914 -0.041 0.000 2.487 324 V HA 0.619 4.739 4.120 0.000 0.000 0.298 324 V C -0.222 175.839 176.094 -0.055 0.000 1.028 324 V CA -0.373 61.908 62.300 -0.030 0.000 0.860 324 V CB 1.498 33.309 31.823 -0.021 0.000 0.991 324 V HN 0.868 nan 8.190 nan 0.000 0.427 325 I N 4.231 124.793 120.570 -0.013 0.000 2.474 325 I HA 0.534 4.705 4.170 0.000 0.000 0.294 325 I C -0.088 176.058 176.117 0.048 0.000 1.005 325 I CA -0.421 60.871 61.300 -0.013 0.000 1.113 325 I CB 2.060 40.080 38.000 0.034 0.000 1.289 325 I HN 0.552 nan 8.210 nan 0.000 0.436 326 N N 3.323 121.990 118.700 -0.055 0.000 2.813 326 N HA 0.293 5.033 4.740 0.000 0.000 0.320 326 N C 0.689 175.915 175.510 -0.473 0.000 1.315 326 N CA -0.672 52.322 53.050 -0.094 0.000 0.871 326 N CB 1.193 39.614 38.487 -0.110 0.000 1.241 326 N HN 0.485 nan 8.380 nan 0.000 0.602 327 K N -0.003 120.091 120.400 -0.510 0.000 2.152 327 K HA -0.163 4.157 4.320 0.000 0.000 0.206 327 K C -0.498 175.789 176.600 -0.522 0.000 1.048 327 K CA 1.937 57.749 56.287 -0.791 0.000 0.933 327 K CB 0.026 32.354 32.500 -0.286 0.000 0.721 327 K HN 0.586 nan 8.250 nan 0.000 0.447 328 D N -1.823 118.391 120.400 -0.310 0.000 2.740 328 D HA 0.109 4.749 4.640 0.000 0.000 0.305 328 D C -0.760 175.447 176.300 -0.156 0.000 1.583 328 D CA -0.460 53.425 54.000 -0.192 0.000 0.790 328 D CB 0.900 41.628 40.800 -0.121 0.000 1.187 328 D HN -0.185 nan 8.370 nan 0.000 0.447 329 T N -0.331 114.106 114.554 -0.196 0.000 2.982 329 T HA 0.613 4.963 4.350 0.000 0.000 0.321 329 T C -1.257 173.268 174.700 -0.292 0.000 1.229 329 T CA -0.401 61.571 62.100 -0.213 0.000 1.044 329 T CB 2.080 70.850 68.868 -0.165 0.000 1.184 329 T HN -0.049 nan 8.240 nan 0.000 0.477 330 T N 2.520 116.771 114.554 -0.505 0.000 2.861 330 T HA 0.685 5.035 4.350 0.000 0.000 0.287 330 T C -0.776 173.601 174.700 -0.538 0.000 1.003 330 T CA -0.648 61.084 62.100 -0.612 0.000 0.977 330 T CB 1.660 69.879 68.868 -1.081 0.000 0.996 330 T HN 0.535 nan 8.240 nan 0.000 0.448 331 T N 2.983 117.362 114.554 -0.292 0.000 2.890 331 T HA 0.499 4.849 4.350 0.000 0.000 0.295 331 T C -0.176 174.470 174.700 -0.090 0.000 0.993 331 T CA -0.482 61.517 62.100 -0.168 0.000 0.979 331 T CB 0.504 69.309 68.868 -0.105 0.000 0.967 331 T HN 0.447 nan 8.240 nan 0.000 0.441 332 I N 4.138 124.688 120.570 -0.033 0.000 2.304 332 I HA 0.410 4.580 4.170 0.000 0.000 0.291 332 I C -0.374 175.745 176.117 0.003 0.000 1.018 332 I CA -0.561 60.746 61.300 0.011 0.000 1.260 332 I CB 0.777 38.822 38.000 0.075 0.000 1.390 332 I HN 0.494 nan 8.210 nan 0.000 0.475 333 I N 6.148 126.713 120.570 -0.008 0.000 2.362 333 I HA 0.245 4.416 4.170 0.000 0.000 0.289 333 I C -0.316 175.793 176.117 -0.013 0.000 0.994 333 I CA -0.345 60.948 61.300 -0.011 0.000 1.158 333 I CB 1.260 39.251 38.000 -0.015 0.000 1.315 333 I HN 0.556 nan 8.210 nan 0.000 0.451 334 D N 4.945 125.339 120.400 -0.010 0.000 2.990 334 D HA -0.118 4.522 4.640 0.000 0.000 0.245 334 D C 0.226 176.516 176.300 -0.017 0.000 1.120 334 D CA 0.907 54.899 54.000 -0.014 0.000 0.838 334 D CB -0.379 40.410 40.800 -0.018 0.000 1.000 334 D HN 0.795 nan 8.370 nan 0.000 0.420 335 G N 0.156 108.950 108.800 -0.009 0.000 2.544 335 G HA2 0.348 4.308 3.960 0.000 0.000 0.242 335 G HA3 0.348 4.308 3.960 0.000 0.000 0.242 335 G C 1.404 176.296 174.900 -0.013 0.000 1.247 335 G CA -0.200 44.894 45.100 -0.009 0.000 0.840 335 G HN 0.359 nan 8.290 nan 0.000 0.578 336 V N 2.068 121.972 119.914 -0.017 0.000 3.461 336 V HA 0.072 4.192 4.120 0.000 0.000 0.267 336 V C 2.098 178.189 176.094 -0.006 0.000 1.186 336 V CA 0.585 62.875 62.300 -0.016 0.000 1.154 336 V CB -0.991 30.818 31.823 -0.023 0.000 0.802 336 V HN 0.859 nan 8.190 nan 0.000 0.474 337 G N 1.378 110.177 108.800 -0.002 0.000 2.187 337 G HA2 -0.021 3.940 3.960 0.000 0.000 0.239 337 G HA3 -0.021 3.940 3.960 0.000 0.000 0.239 337 G C 0.076 174.976 174.900 -0.000 0.000 1.200 337 G CA -0.104 44.997 45.100 0.001 0.000 0.888 337 G HN 0.308 nan 8.290 nan 0.000 0.482 338 E N 1.471 121.672 120.200 0.001 0.000 2.414 338 E HA -0.029 4.321 4.350 0.000 0.000 0.263 338 E C 1.221 177.820 176.600 -0.001 0.000 1.000 338 E CA -0.049 56.351 56.400 0.000 0.000 0.914 338 E CB 1.300 31.001 29.700 0.001 0.000 0.948 338 E HN 0.812 nan 8.360 nan 0.000 0.444 339 E N 2.659 122.858 120.200 -0.002 0.000 2.110 339 E HA -0.224 4.126 4.350 0.000 0.000 0.193 339 E C 1.673 178.271 176.600 -0.002 0.000 0.988 339 E CA 1.189 57.587 56.400 -0.002 0.000 0.804 339 E CB 0.127 29.825 29.700 -0.003 0.000 0.745 339 E HN 0.595 nan 8.360 nan 0.000 0.458 340 A N 0.949 123.768 122.820 -0.002 0.000 1.940 340 A HA -0.148 4.172 4.320 0.000 0.000 0.219 340 A C 2.316 179.898 177.584 -0.003 0.000 1.176 340 A CA 1.830 53.866 52.037 -0.002 0.000 0.631 340 A CB -0.632 18.367 19.000 -0.002 0.000 0.814 340 A HN 0.396 nan 8.150 nan 0.000 0.446 341 A N -0.188 122.631 122.820 -0.002 0.000 1.872 341 A HA 0.033 4.353 4.320 0.000 0.000 0.214 341 A C 2.107 179.688 177.584 -0.004 0.000 1.187 341 A CA 1.310 53.345 52.037 -0.003 0.000 0.614 341 A CB -0.550 18.450 19.000 -0.002 0.000 0.826 341 A HN 0.465 nan 8.150 nan 0.000 0.442 342 I N -0.263 120.305 120.570 -0.004 0.000 2.179 342 I HA -0.281 3.889 4.170 0.000 0.000 0.242 342 I C 2.638 178.752 176.117 -0.006 0.000 1.088 342 I CA 1.242 62.539 61.300 -0.004 0.000 1.357 342 I CB -0.347 37.652 38.000 -0.003 0.000 1.051 342 I HN 0.339 nan 8.210 nan 0.000 0.409 343 Q N 0.545 120.342 119.800 -0.005 0.000 2.167 343 Q HA -0.099 4.242 4.340 0.000 0.000 0.202 343 Q C 2.356 178.352 176.000 -0.007 0.000 0.970 343 Q CA 1.609 57.408 55.803 -0.006 0.000 0.855 343 Q CB -0.579 28.156 28.738 -0.005 0.000 0.911 343 Q HN 0.628 nan 8.270 nan 0.000 0.438 344 G N 0.990 109.786 108.800 -0.007 0.000 2.418 344 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 344 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 344 G C 1.604 176.499 174.900 -0.009 0.000 1.158 344 G CA 0.702 45.798 45.100 -0.007 0.000 0.771 344 G HN 0.268 nan 8.290 nan 0.000 0.545 345 R N -0.385 120.109 120.500 -0.010 0.000 2.153 345 R HA 0.120 4.460 4.340 0.000 0.000 0.218 345 R C 2.510 178.801 176.300 -0.014 0.000 1.072 345 R CA 0.544 56.636 56.100 -0.013 0.000 0.990 345 R CB -0.113 30.179 30.300 -0.014 0.000 0.889 345 R HN 0.239 nan 8.270 nan 0.000 0.452 346 V N 0.789 120.695 119.914 -0.012 0.000 2.358 346 V HA -0.186 3.934 4.120 0.000 0.000 0.246 346 V C 2.360 178.446 176.094 -0.013 0.000 1.047 346 V CA 1.932 64.225 62.300 -0.013 0.000 1.035 346 V CB -0.458 31.359 31.823 -0.010 0.000 0.658 346 V HN 0.506 nan 8.190 nan 0.000 0.452 347 A N -1.240 121.574 122.820 -0.011 0.000 1.902 347 A HA -0.275 4.046 4.320 0.000 0.000 0.217 347 A C 2.177 179.754 177.584 -0.012 0.000 1.181 347 A CA 1.826 53.857 52.037 -0.011 0.000 0.623 347 A CB -0.499 18.496 19.000 -0.009 0.000 0.818 347 A HN 0.585 nan 8.150 nan 0.000 0.443 348 Q N -0.601 119.191 119.800 -0.013 0.000 2.045 348 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 348 Q C 2.059 178.048 176.000 -0.017 0.000 0.991 348 Q CA 2.003 57.797 55.803 -0.015 0.000 0.851 348 Q CB -0.324 28.404 28.738 -0.016 0.000 0.911 348 Q HN 0.780 nan 8.270 nan 0.000 0.418 349 I N -0.299 120.259 120.570 -0.020 0.000 2.353 349 I HA -0.238 3.932 4.170 0.000 0.000 0.248 349 I C 2.339 178.442 176.117 -0.023 0.000 1.119 349 I CA 0.899 62.184 61.300 -0.024 0.000 1.417 349 I CB -0.186 37.797 38.000 -0.028 0.000 1.078 349 I HN 0.097 nan 8.210 nan 0.000 0.421 350 R N 0.372 120.860 120.500 -0.019 0.000 2.115 350 R HA -0.212 4.128 4.340 0.000 0.000 0.230 350 R C 2.288 178.578 176.300 -0.015 0.000 1.111 350 R CA 1.252 57.342 56.100 -0.017 0.000 0.976 350 R CB -0.253 30.038 30.300 -0.014 0.000 0.870 350 R HN 0.302 nan 8.270 nan 0.000 0.445 351 Q N 1.141 120.932 119.800 -0.014 0.000 2.084 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 351 Q C 1.769 177.761 176.000 -0.014 0.000 0.978 351 Q CA 1.747 57.542 55.803 -0.012 0.000 0.844 351 Q CB 0.008 28.739 28.738 -0.011 0.000 0.898 351 Q HN 0.356 nan 8.270 nan 0.000 0.426 352 Q N -0.363 119.427 119.800 -0.017 0.000 2.119 352 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 352 Q C 2.133 178.121 176.000 -0.020 0.000 0.972 352 Q CA 1.378 57.169 55.803 -0.019 0.000 0.847 352 Q CB -0.063 28.661 28.738 -0.023 0.000 0.903 352 Q HN 0.486 nan 8.270 nan 0.000 0.433 353 I N 0.867 121.424 120.570 -0.022 0.000 2.361 353 I HA -0.259 3.911 4.170 0.000 0.000 0.251 353 I C 1.866 177.973 176.117 -0.016 0.000 1.133 353 I CA 1.221 62.507 61.300 -0.023 0.000 1.413 353 I CB -0.145 37.840 38.000 -0.024 0.000 1.073 353 I HN 0.230 nan 8.210 nan 0.000 0.424 354 E N 0.436 120.628 120.200 -0.013 0.000 2.208 354 E HA -0.180 4.170 4.350 0.000 0.000 0.193 354 E C 1.892 178.487 176.600 -0.007 0.000 0.988 354 E CA 0.827 57.221 56.400 -0.009 0.000 0.828 354 E CB 0.060 29.755 29.700 -0.008 0.000 0.763 354 E HN 0.542 nan 8.360 nan 0.000 0.478 355 E N 0.859 121.054 120.200 -0.009 0.000 2.170 355 E HA 0.075 4.426 4.350 0.000 0.000 0.191 355 E C 0.534 177.131 176.600 -0.005 0.000 0.981 355 E CA 0.044 56.440 56.400 -0.006 0.000 0.830 355 E CB 0.164 29.860 29.700 -0.007 0.000 0.775 355 E HN 0.089 nan 8.360 nan 0.000 0.470 356 A N 1.553 124.368 122.820 -0.007 0.000 2.598 356 A HA -0.070 4.251 4.320 0.000 0.000 0.239 356 A C 1.216 178.802 177.584 0.003 0.000 1.032 356 A CA 0.962 52.996 52.037 -0.004 0.000 0.760 356 A CB -0.087 18.906 19.000 -0.011 0.000 0.946 356 A HN 0.308 nan 8.150 nan 0.000 0.512 357 T N -0.626 113.934 114.554 0.010 0.000 3.086 357 T HA 0.341 4.691 4.350 0.000 0.000 0.250 357 T C 0.564 175.278 174.700 0.023 0.000 1.074 357 T CA 0.473 62.581 62.100 0.013 0.000 0.988 357 T CB -0.438 68.437 68.868 0.012 0.000 0.988 357 T HN 1.387 nan 8.240 nan 0.000 0.530 358 S N -0.207 115.513 115.700 0.033 0.000 2.569 358 S HA 0.462 4.932 4.470 0.000 0.000 0.280 358 S C -0.168 174.466 174.600 0.058 0.000 1.111 358 S CA -0.789 57.442 58.200 0.053 0.000 0.887 358 S CB 2.095 65.343 63.200 0.079 0.000 1.095 358 S HN -0.070 nan 8.310 nan 0.000 0.476 359 D N 0.507 120.947 120.400 0.066 0.000 2.178 359 D HA -0.085 4.555 4.640 0.000 0.000 0.202 359 D C 1.325 177.669 176.300 0.074 0.000 0.974 359 D CA 1.449 55.483 54.000 0.057 0.000 0.841 359 D CB -0.245 40.588 40.800 0.055 0.000 0.953 359 D HN 0.721 nan 8.370 nan 0.000 0.478 360 Y N 2.045 122.344 120.300 -0.002 0.000 2.163 360 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 360 Y C 1.760 177.654 175.900 -0.009 0.000 1.136 360 Y CA 1.607 59.706 58.100 -0.002 0.000 1.147 360 Y CB -0.072 38.389 38.460 0.001 0.000 0.987 360 Y HN -0.207 nan 8.280 nan 0.000 0.509 361 D N -0.071 120.348 120.400 0.032 0.000 2.144 361 D HA -0.177 4.464 4.640 0.000 0.000 0.199 361 D C 2.252 178.483 176.300 -0.114 0.000 0.984 361 D CA 1.283 55.247 54.000 -0.060 0.000 0.834 361 D CB -0.339 40.481 40.800 0.033 0.000 0.955 361 D HN 0.347 nan 8.370 nan 0.000 0.465 362 R N 0.696 121.154 120.500 -0.070 0.000 2.075 362 R HA -0.107 4.233 4.340 0.000 0.000 0.232 362 R C 1.952 178.196 176.300 -0.093 0.000 1.126 362 R CA 1.198 57.260 56.100 -0.063 0.000 0.963 362 R CB 0.064 30.345 30.300 -0.031 0.000 0.858 362 R HN 0.187 nan 8.270 nan 0.000 0.435 363 E N 0.043 120.170 120.200 -0.122 0.000 2.077 363 E HA -0.182 4.168 4.350 0.000 0.000 0.193 363 E C 1.988 178.486 176.600 -0.169 0.000 0.989 363 E CA 1.054 57.375 56.400 -0.130 0.000 0.800 363 E CB 0.127 29.749 29.700 -0.130 0.000 0.746 363 E HN 0.140 nan 8.360 nan 0.000 0.452 364 K N 0.553 120.792 120.400 -0.269 0.000 2.097 364 K HA -0.104 4.216 4.320 0.000 0.000 0.206 364 K C 2.202 178.713 176.600 -0.148 0.000 1.049 364 K CA 0.863 56.999 56.287 -0.251 0.000 0.933 364 K CB -0.307 31.974 32.500 -0.364 0.000 0.717 364 K HN 0.205 nan 8.250 nan 0.000 0.442 365 L N 0.912 122.060 121.223 -0.125 0.000 2.056 365 L HA -0.173 4.167 4.340 0.000 0.000 0.207 365 L C 2.595 179.426 176.870 -0.065 0.000 1.078 365 L CA 1.156 55.947 54.840 -0.082 0.000 0.749 365 L CB -0.387 41.632 42.059 -0.067 0.000 0.901 365 L HN 0.204 nan 8.230 nan 0.000 0.433 366 Q N -0.361 119.399 119.800 -0.065 0.000 2.124 366 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 366 Q C 2.152 178.126 176.000 -0.044 0.000 0.977 366 Q CA 1.562 57.336 55.803 -0.048 0.000 0.850 366 Q CB -0.097 28.614 28.738 -0.045 0.000 0.901 366 Q HN 0.452 nan 8.270 nan 0.000 0.429 367 E N 0.611 120.777 120.200 -0.056 0.000 2.152 367 E HA -0.160 4.190 4.350 0.000 0.000 0.192 367 E C 1.904 178.484 176.600 -0.034 0.000 0.983 367 E CA 0.507 56.881 56.400 -0.044 0.000 0.818 367 E CB 0.229 29.896 29.700 -0.054 0.000 0.758 367 E HN 0.246 nan 8.360 nan 0.000 0.467 368 R N 0.121 120.595 120.500 -0.043 0.000 2.062 368 R HA -0.099 4.242 4.340 0.000 0.000 0.229 368 R C 2.607 178.892 176.300 -0.024 0.000 1.128 368 R CA 1.443 57.522 56.100 -0.035 0.000 0.960 368 R CB -0.391 29.880 30.300 -0.047 0.000 0.855 368 R HN 0.174 nan 8.270 nan 0.000 0.432 369 V N -0.903 118.995 119.914 -0.026 0.000 2.392 369 V HA -0.176 3.944 4.120 0.000 0.000 0.249 369 V C 2.406 178.492 176.094 -0.014 0.000 1.059 369 V CA 1.780 64.068 62.300 -0.019 0.000 1.051 369 V CB -1.230 30.581 31.823 -0.020 0.000 0.658 369 V HN 0.251 nan 8.190 nan 0.000 0.455 370 A N 0.727 123.538 122.820 -0.014 0.000 1.883 370 A HA -0.244 4.076 4.320 0.000 0.000 0.217 370 A C 2.351 179.933 177.584 -0.003 0.000 1.186 370 A CA 2.438 54.469 52.037 -0.009 0.000 0.624 370 A CB -0.638 18.356 19.000 -0.011 0.000 0.822 370 A HN 0.580 nan 8.150 nan 0.000 0.444 371 K N -1.182 119.219 120.400 0.001 0.000 2.032 371 K HA -0.112 4.208 4.320 0.000 0.000 0.209 371 K C 1.934 178.541 176.600 0.012 0.000 1.048 371 K CA 1.452 57.746 56.287 0.013 0.000 0.927 371 K CB -0.304 32.211 32.500 0.024 0.000 0.712 371 K HN 0.352 nan 8.250 nan 0.000 0.441 372 L N 0.474 121.699 121.223 0.004 0.000 2.023 372 L HA -0.019 4.321 4.340 0.000 0.000 0.205 372 L C 2.079 178.949 176.870 0.001 0.000 1.073 372 L CA 1.845 56.687 54.840 0.003 0.000 0.745 372 L CB -0.796 41.260 42.059 -0.005 0.000 0.900 372 L HN 0.137 nan 8.230 nan 0.000 0.435 373 A N -1.174 121.645 122.820 -0.003 0.000 2.014 373 A HA 0.080 4.400 4.320 0.000 0.000 0.218 373 A C 2.209 179.792 177.584 -0.002 0.000 1.163 373 A CA 1.107 53.142 52.037 -0.003 0.000 0.652 373 A CB -1.133 17.863 19.000 -0.006 0.000 0.808 373 A HN 0.495 nan 8.150 nan 0.000 0.449 374 G N -0.995 107.805 108.800 -0.001 0.000 2.464 374 G HA2 0.357 4.317 3.960 0.000 0.000 0.217 374 G HA3 0.357 4.317 3.960 0.000 0.000 0.217 374 G C 1.197 176.097 174.900 0.001 0.000 1.138 374 G CA 0.691 45.790 45.100 -0.001 0.000 0.793 374 G HN 1.484 nan 8.290 nan 0.000 0.539 375 G N -1.164 107.638 108.800 0.003 0.000 2.578 375 G HA2 -0.123 3.837 3.960 0.000 0.000 0.275 375 G HA3 -0.123 3.837 3.960 0.000 0.000 0.275 375 G C -0.390 174.511 174.900 0.002 0.000 1.271 375 G CA 0.112 45.215 45.100 0.004 0.000 0.941 375 G HN 1.034 nan 8.290 nan 0.000 0.564 376 V N 0.219 120.133 119.914 -0.000 0.000 2.709 376 V HA 0.727 4.847 4.120 0.000 0.000 0.308 376 V C 0.681 176.773 176.094 -0.004 0.000 1.062 376 V CA -0.106 62.192 62.300 -0.003 0.000 0.901 376 V CB 1.593 33.413 31.823 -0.005 0.000 1.003 376 V HN 1.994 nan 8.190 nan 0.000 0.425 377 A N 4.087 126.905 122.820 -0.004 0.000 2.320 377 A HA 0.721 5.041 4.320 0.000 0.000 0.287 377 A C -0.501 177.081 177.584 -0.003 0.000 1.181 377 A CA -0.298 51.736 52.037 -0.003 0.000 0.831 377 A CB 0.593 19.591 19.000 -0.003 0.000 1.102 377 A HN 0.751 nan 8.150 nan 0.000 0.513 378 V N 4.810 124.722 119.914 -0.004 0.000 2.384 378 V HA 0.310 4.430 4.120 0.000 0.000 0.287 378 V C -0.098 175.994 176.094 -0.002 0.000 1.020 378 V CA -0.172 62.126 62.300 -0.004 0.000 0.850 378 V CB 1.105 32.925 31.823 -0.006 0.000 0.987 378 V HN 0.742 nan 8.190 nan 0.000 0.436 379 I N 4.925 125.494 120.570 -0.001 0.000 2.315 379 I HA 0.385 4.556 4.170 0.000 0.000 0.291 379 I C 0.177 176.293 176.117 -0.002 0.000 1.006 379 I CA -0.377 60.922 61.300 -0.000 0.000 1.265 379 I CB 1.191 39.193 38.000 0.002 0.000 1.387 379 I HN 0.502 nan 8.210 nan 0.000 0.475 380 K N 5.947 126.345 120.400 -0.003 0.000 2.334 380 K HA 0.413 4.734 4.320 0.000 0.000 0.265 380 K C -0.908 175.689 176.600 -0.004 0.000 1.039 380 K CA -0.551 55.734 56.287 -0.004 0.000 0.920 380 K CB 1.547 34.044 32.500 -0.005 0.000 1.160 380 K HN 0.345 nan 8.250 nan 0.000 0.451 381 V N 2.451 122.363 119.914 -0.004 0.000 2.455 381 V HA 0.298 4.418 4.120 0.000 0.000 0.273 381 V C 0.909 177.000 176.094 -0.005 0.000 1.045 381 V CA -0.747 61.550 62.300 -0.005 0.000 0.976 381 V CB 0.850 32.670 31.823 -0.005 0.000 0.993 381 V HN 0.836 nan 8.190 nan 0.000 0.475 382 G N 2.696 111.493 108.800 -0.005 0.000 2.461 382 G HA2 0.866 4.827 3.960 0.000 0.000 0.329 382 G HA3 0.866 4.827 3.960 0.000 0.000 0.329 382 G C -0.518 174.379 174.900 -0.005 0.000 1.170 382 G CA -0.059 45.038 45.100 -0.005 0.000 0.935 382 G HN 1.350 nan 8.290 nan 0.000 0.492 383 A N -1.362 121.454 122.820 -0.005 0.000 2.544 383 A HA 0.717 5.038 4.320 0.000 0.000 0.291 383 A C 0.567 178.148 177.584 -0.005 0.000 1.055 383 A CA 0.381 52.414 52.037 -0.006 0.000 0.651 383 A CB 0.340 19.336 19.000 -0.006 0.000 1.296 383 A HN 1.915 nan 8.150 nan 0.000 0.431 384 A N -0.398 122.419 122.820 -0.005 0.000 2.167 384 A HA 0.498 4.818 4.320 0.000 0.000 0.214 384 A C 0.991 178.572 177.584 -0.005 0.000 1.151 384 A CA 2.011 54.045 52.037 -0.005 0.000 0.735 384 A CB -0.435 18.562 19.000 -0.005 0.000 0.802 384 A HN 2.520 nan 8.150 nan 0.000 0.467 385 T N -4.268 110.283 114.554 -0.005 0.000 3.709 385 T HA 0.244 4.594 4.350 0.000 0.000 0.378 385 T C 0.108 174.805 174.700 -0.006 0.000 1.352 385 T CA 0.134 62.231 62.100 -0.005 0.000 1.144 385 T CB 0.817 69.681 68.868 -0.005 0.000 1.289 385 T HN 0.209 nan 8.240 nan 0.000 0.476 386 E N 1.580 121.777 120.200 -0.006 0.000 2.147 386 E HA -0.216 4.134 4.350 0.000 0.000 0.199 386 E C 2.064 178.660 176.600 -0.007 0.000 1.005 386 E CA 2.361 58.758 56.400 -0.006 0.000 0.810 386 E CB -0.101 29.596 29.700 -0.006 0.000 0.736 386 E HN 0.730 nan 8.360 nan 0.000 0.460 387 V N -1.763 118.147 119.914 -0.007 0.000 2.667 387 V HA -0.134 3.987 4.120 0.000 0.000 0.252 387 V C 1.681 177.771 176.094 -0.008 0.000 1.065 387 V CA 1.864 64.159 62.300 -0.007 0.000 1.083 387 V CB -0.378 31.441 31.823 -0.007 0.000 0.692 387 V HN 0.155 nan 8.190 nan 0.000 0.468 388 E N -0.387 119.808 120.200 -0.008 0.000 2.216 388 E HA -0.042 4.308 4.350 0.000 0.000 0.192 388 E C 2.093 178.688 176.600 -0.009 0.000 0.988 388 E CA 1.142 57.537 56.400 -0.008 0.000 0.834 388 E CB -0.125 29.570 29.700 -0.007 0.000 0.772 388 E HN 0.542 nan 8.360 nan 0.000 0.479 389 M N 0.949 120.544 119.600 -0.008 0.000 2.123 389 M HA -0.112 4.368 4.480 0.000 0.000 0.263 389 M C 1.610 177.905 176.300 -0.009 0.000 1.069 389 M CA 1.423 56.718 55.300 -0.008 0.000 1.133 389 M CB -0.003 32.593 32.600 -0.007 0.000 1.356 389 M HN -0.123 nan 8.290 nan 0.000 0.415 390 K N 0.135 120.529 120.400 -0.010 0.000 2.148 390 K HA -0.144 4.177 4.320 0.000 0.000 0.204 390 K C 1.898 178.490 176.600 -0.014 0.000 1.050 390 K CA 0.907 57.187 56.287 -0.011 0.000 0.942 390 K CB -0.430 32.064 32.500 -0.010 0.000 0.724 390 K HN 0.428 nan 8.250 nan 0.000 0.446 391 E N 1.697 121.889 120.200 -0.013 0.000 2.046 391 E HA -0.160 4.190 4.350 0.000 0.000 0.190 391 E C 1.974 178.565 176.600 -0.016 0.000 0.982 391 E CA 1.159 57.550 56.400 -0.015 0.000 0.800 391 E CB 0.109 29.801 29.700 -0.013 0.000 0.756 391 E HN 0.175 nan 8.360 nan 0.000 0.449 392 K N 0.926 121.318 120.400 -0.014 0.000 2.057 392 K HA -0.169 4.151 4.320 0.000 0.000 0.207 392 K C 2.337 178.928 176.600 -0.014 0.000 1.049 392 K CA 1.472 57.751 56.287 -0.013 0.000 0.931 392 K CB -0.096 32.398 32.500 -0.010 0.000 0.714 392 K HN -0.083 nan 8.250 nan 0.000 0.440 393 K N 0.220 120.612 120.400 -0.014 0.000 2.032 393 K HA -0.176 4.144 4.320 0.000 0.000 0.209 393 K C 1.941 178.529 176.600 -0.021 0.000 1.048 393 K CA 1.471 57.750 56.287 -0.014 0.000 0.927 393 K CB -0.224 32.269 32.500 -0.012 0.000 0.712 393 K HN 0.232 nan 8.250 nan 0.000 0.441 394 A N 1.328 124.133 122.820 -0.026 0.000 1.972 394 A HA -0.151 4.169 4.320 0.000 0.000 0.219 394 A C 2.072 179.629 177.584 -0.046 0.000 1.169 394 A CA 1.343 53.357 52.037 -0.039 0.000 0.635 394 A CB -0.366 18.613 19.000 -0.035 0.000 0.810 394 A HN 0.343 nan 8.150 nan 0.000 0.446 395 R N -0.977 119.503 120.500 -0.033 0.000 2.093 395 R HA 0.003 4.344 4.340 0.000 0.000 0.224 395 R C 2.036 178.320 176.300 -0.027 0.000 1.101 395 R CA 1.182 57.263 56.100 -0.032 0.000 0.979 395 R CB -0.383 29.904 30.300 -0.023 0.000 0.877 395 R HN 0.389 nan 8.270 nan 0.000 0.441 396 V N 1.152 121.055 119.914 -0.019 0.000 2.307 396 V HA -0.244 3.876 4.120 0.000 0.000 0.245 396 V C 2.151 178.241 176.094 -0.006 0.000 1.045 396 V CA 1.860 64.155 62.300 -0.008 0.000 1.024 396 V CB -0.427 31.393 31.823 -0.004 0.000 0.651 396 V HN 0.335 nan 8.190 nan 0.000 0.449 397 E N -0.221 119.968 120.200 -0.020 0.000 2.086 397 E HA -0.314 4.036 4.350 0.000 0.000 0.200 397 E C 2.023 178.568 176.600 -0.093 0.000 1.012 397 E CA 1.891 58.272 56.400 -0.032 0.000 0.812 397 E CB -0.139 29.526 29.700 -0.057 0.000 0.743 397 E HN 0.574 nan 8.360 nan 0.000 0.453 398 D N -0.819 119.509 120.400 -0.121 0.000 2.103 398 D HA -0.037 4.603 4.640 0.000 0.000 0.199 398 D C 1.724 177.990 176.300 -0.057 0.000 0.978 398 D CA 1.286 55.189 54.000 -0.162 0.000 0.829 398 D CB -0.175 40.557 40.800 -0.113 0.000 0.981 398 D HN 0.222 nan 8.370 nan 0.000 0.464 399 A N 0.883 123.693 122.820 -0.018 0.000 2.172 399 A HA -0.071 4.249 4.320 0.000 0.000 0.216 399 A C 2.159 179.770 177.584 0.044 0.000 1.154 399 A CA 0.474 52.518 52.037 0.011 0.000 0.701 399 A CB -0.443 18.559 19.000 0.003 0.000 0.789 399 A HN 0.310 nan 8.150 nan 0.000 0.465 400 L N -0.733 120.533 121.223 0.071 0.000 2.044 400 L HA -0.129 4.211 4.340 0.000 0.000 0.205 400 L C 2.296 179.259 176.870 0.155 0.000 1.075 400 L CA 2.028 56.932 54.840 0.107 0.000 0.747 400 L CB -1.270 40.868 42.059 0.131 0.000 0.903 400 L HN 0.580 nan 8.230 nan 0.000 0.435 401 H N -0.630 118.436 119.070 -0.006 0.000 2.319 401 H HA -0.164 4.392 4.556 0.000 0.000 0.299 401 H C 2.078 177.405 175.328 -0.002 0.000 1.092 401 H CA 1.187 57.233 56.048 -0.005 0.000 1.302 401 H CB 0.218 29.977 29.762 -0.006 0.000 1.373 401 H HN 0.455 nan 8.280 nan 0.000 0.497 402 A N 0.576 123.479 122.820 0.139 0.000 1.933 402 A HA -0.158 4.163 4.320 0.000 0.000 0.218 402 A C 2.489 180.101 177.584 0.047 0.000 1.175 402 A CA 1.964 54.044 52.037 0.071 0.000 0.628 402 A CB -0.727 18.299 19.000 0.044 0.000 0.814 402 A HN 0.347 nan 8.150 nan 0.000 0.444 403 T N -0.748 113.833 114.554 0.044 0.000 2.732 403 T HA -0.083 4.267 4.350 0.000 0.000 0.261 403 T C 2.095 176.807 174.700 0.020 0.000 1.040 403 T CA 1.079 63.195 62.100 0.027 0.000 1.145 403 T CB -0.229 68.653 68.868 0.024 0.000 0.866 403 T HN 0.412 nan 8.240 nan 0.000 0.427 404 R N 0.889 121.400 120.500 0.018 0.000 2.113 404 R HA -0.118 4.222 4.340 0.000 0.000 0.244 404 R C 2.691 178.990 176.300 -0.001 0.000 1.142 404 R CA 1.627 57.725 56.100 -0.003 0.000 0.953 404 R CB -0.603 29.677 30.300 -0.033 0.000 0.860 404 R HN 0.400 nan 8.270 nan 0.000 0.438 405 A N 0.543 123.368 122.820 0.009 0.000 1.930 405 A HA -0.032 4.288 4.320 0.000 0.000 0.217 405 A C 2.292 179.885 177.584 0.015 0.000 1.175 405 A CA 1.497 53.542 52.037 0.013 0.000 0.627 405 A CB -0.382 18.634 19.000 0.026 0.000 0.815 405 A HN 0.418 nan 8.150 nan 0.000 0.443 406 A N -0.566 122.264 122.820 0.017 0.000 1.930 406 A HA 0.045 4.366 4.320 0.000 0.000 0.217 406 A C 2.161 179.751 177.584 0.011 0.000 1.175 406 A CA 1.610 53.656 52.037 0.015 0.000 0.627 406 A CB -0.771 18.238 19.000 0.015 0.000 0.815 406 A HN 0.350 nan 8.150 nan 0.000 0.443 407 V N 0.161 120.080 119.914 0.008 0.000 2.515 407 V HA -0.243 3.878 4.120 0.000 0.000 0.250 407 V C 2.387 178.484 176.094 0.005 0.000 1.058 407 V CA 2.185 64.489 62.300 0.005 0.000 1.064 407 V CB -0.721 31.104 31.823 0.003 0.000 0.675 407 V HN 0.620 nan 8.190 nan 0.000 0.461 408 E N -0.029 120.174 120.200 0.004 0.000 2.016 408 E HA -0.153 4.197 4.350 0.000 0.000 0.190 408 E C 1.638 178.242 176.600 0.006 0.000 0.985 408 E CA 1.353 57.755 56.400 0.004 0.000 0.802 408 E CB -0.002 29.699 29.700 0.003 0.000 0.762 408 E HN 0.647 nan 8.360 nan 0.000 0.448 409 E N -0.504 119.701 120.200 0.009 0.000 2.630 409 E HA 0.228 4.578 4.350 0.000 0.000 0.218 409 E C 0.224 176.831 176.600 0.011 0.000 0.977 409 E CA 0.100 56.506 56.400 0.010 0.000 1.038 409 E CB 1.569 31.276 29.700 0.011 0.000 1.051 409 E HN 0.248 nan 8.360 nan 0.000 0.487 410 G N 1.414 110.221 108.800 0.011 0.000 2.741 410 G HA2 -0.238 3.723 3.960 0.000 0.000 0.222 410 G HA3 -0.238 3.723 3.960 0.000 0.000 0.222 410 G C -0.225 174.683 174.900 0.014 0.000 1.364 410 G CA -0.411 44.696 45.100 0.012 0.000 0.866 410 G HN 0.439 nan 8.290 nan 0.000 0.555 411 V N -2.210 117.713 119.914 0.014 0.000 2.680 411 V HA 0.926 5.047 4.120 0.000 0.000 0.309 411 V C 0.753 176.857 176.094 0.017 0.000 1.052 411 V CA 0.022 62.331 62.300 0.015 0.000 0.908 411 V CB 1.073 32.904 31.823 0.013 0.000 1.001 411 V HN 2.191 nan 8.190 nan 0.000 0.431 412 V N 1.002 120.927 119.914 0.018 0.000 3.204 412 V HA 1.004 5.124 4.120 0.000 0.000 0.316 412 V C 0.698 176.804 176.094 0.019 0.000 1.160 412 V CA -0.649 61.663 62.300 0.021 0.000 1.044 412 V CB 1.295 33.132 31.823 0.023 0.000 1.136 412 V HN 1.678 nan 8.190 nan 0.000 0.455 413 A N 0.479 123.313 122.820 0.023 0.000 2.450 413 A HA 0.664 4.985 4.320 0.000 0.000 0.255 413 A C 0.804 178.397 177.584 0.014 0.000 1.096 413 A CA 0.468 52.516 52.037 0.018 0.000 0.778 413 A CB -0.420 18.596 19.000 0.027 0.000 1.031 413 A HN 1.704 nan 8.150 nan 0.000 0.494 414 G N 0.791 109.593 108.800 0.004 0.000 2.504 414 G HA2 0.487 4.447 3.960 0.000 0.000 0.257 414 G HA3 0.487 4.447 3.960 0.000 0.000 0.257 414 G C 1.192 176.094 174.900 0.003 0.000 1.451 414 G CA -0.006 45.095 45.100 0.002 0.000 1.059 414 G HN 2.213 nan 8.290 nan 0.000 0.550 415 G N -2.078 106.722 108.800 0.000 0.000 2.180 415 G HA2 0.192 4.152 3.960 0.000 0.000 0.263 415 G HA3 0.192 4.152 3.960 0.000 0.000 0.263 415 G C 1.510 176.428 174.900 0.029 0.000 0.989 415 G CA 1.292 46.397 45.100 0.007 0.000 0.692 415 G HN 2.490 nan 8.290 nan 0.000 0.526 416 G N -2.354 106.462 108.800 0.027 0.000 2.153 416 G HA2 -0.061 3.899 3.960 0.000 0.000 0.252 416 G HA3 -0.061 3.899 3.960 0.000 0.000 0.252 416 G C 1.730 176.654 174.900 0.040 0.000 0.994 416 G CA 1.809 46.929 45.100 0.033 0.000 0.698 416 G HN 2.219 nan 8.290 nan 0.000 0.521 417 V N -2.283 117.656 119.914 0.042 0.000 2.535 417 V HA 0.454 4.574 4.120 0.000 0.000 0.246 417 V C 2.772 178.898 176.094 0.052 0.000 1.045 417 V CA 1.837 64.169 62.300 0.054 0.000 1.058 417 V CB -0.525 31.331 31.823 0.056 0.000 0.689 417 V HN 1.412 nan 8.190 nan 0.000 0.461 418 A N 0.840 123.685 122.820 0.042 0.000 1.948 418 A HA -0.135 4.185 4.320 0.000 0.000 0.220 418 A C 2.204 179.811 177.584 0.037 0.000 1.177 418 A CA 2.468 54.529 52.037 0.039 0.000 0.636 418 A CB -0.763 18.256 19.000 0.032 0.000 0.815 418 A HN 0.637 nan 8.150 nan 0.000 0.449 419 L N -0.951 120.293 121.223 0.035 0.000 2.072 419 L HA -0.090 4.251 4.340 0.000 0.000 0.205 419 L C 2.462 179.353 176.870 0.034 0.000 1.079 419 L CA 1.029 55.888 54.840 0.032 0.000 0.752 419 L CB -0.356 41.721 42.059 0.030 0.000 0.906 419 L HN 0.355 nan 8.230 nan 0.000 0.436 420 I N -0.549 120.046 120.570 0.041 0.000 2.315 420 I HA -0.277 3.894 4.170 0.000 0.000 0.248 420 I C 2.812 178.958 176.117 0.048 0.000 1.117 420 I CA 0.803 62.130 61.300 0.044 0.000 1.404 420 I CB -0.091 37.941 38.000 0.052 0.000 1.071 420 I HN 0.231 nan 8.210 nan 0.000 0.419 421 R N 0.863 121.397 120.500 0.055 0.000 2.070 421 R HA -0.145 4.195 4.340 0.000 0.000 0.233 421 R C 2.122 178.447 176.300 0.041 0.000 1.137 421 R CA 1.814 57.948 56.100 0.057 0.000 0.945 421 R CB -1.010 29.328 30.300 0.064 0.000 0.845 421 R HN 0.114 nan 8.270 nan 0.000 0.430 422 V N 0.761 120.696 119.914 0.035 0.000 2.392 422 V HA -0.221 3.899 4.120 0.000 0.000 0.249 422 V C 2.245 178.352 176.094 0.023 0.000 1.059 422 V CA 1.998 64.314 62.300 0.026 0.000 1.051 422 V CB -0.718 31.119 31.823 0.023 0.000 0.658 422 V HN 0.591 nan 8.190 nan 0.000 0.455 423 A N 0.112 122.946 122.820 0.024 0.000 1.969 423 A HA -0.166 4.155 4.320 0.000 0.000 0.218 423 A C 2.487 180.083 177.584 0.019 0.000 1.169 423 A CA 1.877 53.926 52.037 0.020 0.000 0.635 423 A CB -0.634 18.378 19.000 0.021 0.000 0.810 423 A HN 0.701 nan 8.150 nan 0.000 0.445 424 S N -0.039 115.675 115.700 0.024 0.000 2.474 424 S HA -0.098 4.373 4.470 0.000 0.000 0.235 424 S C 1.580 176.190 174.600 0.016 0.000 0.997 424 S CA 1.257 59.470 58.200 0.021 0.000 0.949 424 S CB -0.292 62.925 63.200 0.028 0.000 0.766 424 S HN 0.636 nan 8.310 nan 0.000 0.517 425 K N 0.677 121.086 120.400 0.016 0.000 2.314 425 K HA 0.271 4.591 4.320 0.000 0.000 0.198 425 K C 0.974 177.580 176.600 0.010 0.000 1.045 425 K CA 0.432 56.726 56.287 0.013 0.000 0.988 425 K CB -0.138 32.370 32.500 0.014 0.000 0.783 425 K HN 0.406 nan 8.250 nan 0.000 0.484 426 L N 0.815 122.044 121.223 0.010 0.000 2.728 426 L HA 0.233 4.574 4.340 0.000 0.000 0.235 426 L C 1.709 178.583 176.870 0.007 0.000 1.197 426 L CA -0.324 54.521 54.840 0.008 0.000 0.992 426 L CB 0.067 42.130 42.059 0.008 0.000 1.263 426 L HN 0.048 nan 8.230 nan 0.000 0.484 427 A N -0.337 122.487 122.820 0.007 0.000 2.125 427 A HA -0.164 4.156 4.320 0.000 0.000 0.219 427 A C 1.655 179.241 177.584 0.004 0.000 1.156 427 A CA 1.436 53.476 52.037 0.006 0.000 0.671 427 A CB -0.164 18.839 19.000 0.005 0.000 0.794 427 A HN 0.342 nan 8.150 nan 0.000 0.459 428 D N -1.253 119.149 120.400 0.004 0.000 2.360 428 D HA 0.123 4.763 4.640 0.000 0.000 0.210 428 D C 0.179 176.480 176.300 0.003 0.000 1.047 428 D CA -0.141 53.861 54.000 0.003 0.000 0.854 428 D CB 0.047 40.849 40.800 0.002 0.000 0.936 428 D HN 0.355 nan 8.370 nan 0.000 0.514 429 L N 2.265 123.490 121.223 0.003 0.000 2.477 429 L HA 0.094 4.434 4.340 0.000 0.000 0.272 429 L C 0.178 177.049 176.870 0.003 0.000 1.157 429 L CA 0.442 55.283 54.840 0.003 0.000 0.889 429 L CB 0.123 42.184 42.059 0.003 0.000 1.158 429 L HN -0.256 nan 8.230 nan 0.000 0.473 430 R N 3.276 123.777 120.500 0.002 0.000 2.902 430 R HA 0.769 5.109 4.340 0.000 0.000 0.258 430 R C -0.056 176.245 176.300 0.002 0.000 1.071 430 R CA -0.352 55.749 56.100 0.002 0.000 1.024 430 R CB 1.409 31.710 30.300 0.002 0.000 1.184 430 R HN 0.789 nan 8.270 nan 0.000 0.492 431 G N -0.661 108.140 108.800 0.002 0.000 3.217 431 G HA2 0.194 4.154 3.960 0.000 0.000 0.213 431 G HA3 0.194 4.154 3.960 0.000 0.000 0.213 431 G C -0.000 174.901 174.900 0.001 0.000 1.294 431 G CA -0.217 44.884 45.100 0.002 0.000 0.987 431 G HN 0.364 nan 8.290 nan 0.000 0.584 432 Q N -0.596 119.205 119.800 0.002 0.000 2.376 432 Q HA 0.102 4.442 4.340 0.000 0.000 0.206 432 Q C -0.060 175.941 176.000 0.002 0.000 0.921 432 Q CA 0.712 56.516 55.803 0.001 0.000 0.911 432 Q CB 0.277 29.016 28.738 0.001 0.000 1.032 432 Q HN 0.638 nan 8.270 nan 0.000 0.510 433 N N -1.828 116.873 118.700 0.002 0.000 2.732 433 N HA 0.098 4.838 4.740 0.000 0.000 0.259 433 N C -0.007 175.504 175.510 0.002 0.000 1.402 433 N CA -0.587 52.464 53.050 0.002 0.000 0.829 433 N CB 0.682 39.170 38.487 0.002 0.000 1.495 433 N HN -0.351 nan 8.380 nan 0.000 0.511 434 E N -0.058 120.144 120.200 0.002 0.000 2.160 434 E HA -0.167 4.183 4.350 0.000 0.000 0.195 434 E C 0.237 176.838 176.600 0.003 0.000 0.991 434 E CA 1.259 57.660 56.400 0.002 0.000 0.810 434 E CB -0.266 29.435 29.700 0.002 0.000 0.742 434 E HN 0.602 nan 8.360 nan 0.000 0.466 435 D N 0.997 121.399 120.400 0.003 0.000 2.104 435 D HA -0.154 4.486 4.640 0.000 0.000 0.194 435 D C 2.037 178.339 176.300 0.004 0.000 0.994 435 D CA 1.010 55.012 54.000 0.004 0.000 0.830 435 D CB -0.233 40.570 40.800 0.004 0.000 0.959 435 D HN 0.288 nan 8.370 nan 0.000 0.452 436 Q N 0.056 119.858 119.800 0.004 0.000 2.084 436 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 436 Q C 1.854 177.856 176.000 0.004 0.000 0.978 436 Q CA 0.757 56.563 55.803 0.004 0.000 0.844 436 Q CB -0.086 28.654 28.738 0.003 0.000 0.898 436 Q HN 0.259 nan 8.270 nan 0.000 0.426 437 N N 0.212 118.914 118.700 0.003 0.000 2.149 437 N HA -0.129 4.611 4.740 0.000 0.000 0.188 437 N C 1.844 177.356 175.510 0.004 0.000 1.019 437 N CA 0.963 54.014 53.050 0.003 0.000 0.857 437 N CB -0.301 38.187 38.487 0.003 0.000 0.997 437 N HN 0.050 nan 8.380 nan 0.000 0.426 438 V N 0.777 120.694 119.914 0.004 0.000 2.307 438 V HA -0.141 3.979 4.120 0.000 0.000 0.245 438 V C 2.452 178.550 176.094 0.005 0.000 1.045 438 V CA 1.988 64.291 62.300 0.005 0.000 1.024 438 V CB -1.241 30.585 31.823 0.005 0.000 0.651 438 V HN 0.332 nan 8.190 nan 0.000 0.449 439 G N 0.108 108.911 108.800 0.006 0.000 2.476 439 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 439 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 439 G C 1.578 176.482 174.900 0.006 0.000 1.164 439 G CA 1.337 46.441 45.100 0.006 0.000 0.768 439 G HN 0.485 nan 8.290 nan 0.000 0.560 440 I N 0.420 120.993 120.570 0.005 0.000 2.127 440 I HA -0.195 3.975 4.170 0.000 0.000 0.241 440 I C 2.832 178.952 176.117 0.006 0.000 1.075 440 I CA 1.303 62.606 61.300 0.005 0.000 1.334 440 I CB -0.123 37.879 38.000 0.004 0.000 1.040 440 I HN 0.008 nan 8.210 nan 0.000 0.405 441 K N 0.442 120.845 120.400 0.006 0.000 2.063 441 K HA -0.124 4.196 4.320 0.000 0.000 0.208 441 K C 2.177 178.781 176.600 0.007 0.000 1.048 441 K CA 1.165 57.456 56.287 0.006 0.000 0.928 441 K CB -0.745 31.758 32.500 0.006 0.000 0.713 441 K HN 0.212 nan 8.250 nan 0.000 0.442 442 V N 1.682 121.601 119.914 0.008 0.000 2.255 442 V HA -0.284 3.836 4.120 0.000 0.000 0.247 442 V C 2.501 178.601 176.094 0.010 0.000 1.051 442 V CA 2.162 64.468 62.300 0.009 0.000 1.018 442 V CB -0.828 31.001 31.823 0.009 0.000 0.641 442 V HN 0.344 nan 8.190 nan 0.000 0.445 443 A N -0.712 122.113 122.820 0.010 0.000 1.978 443 A HA -0.169 4.151 4.320 0.000 0.000 0.220 443 A C 2.192 179.783 177.584 0.011 0.000 1.170 443 A CA 1.828 53.872 52.037 0.010 0.000 0.636 443 A CB -0.512 18.493 19.000 0.008 0.000 0.810 443 A HN 0.535 nan 8.150 nan 0.000 0.448 444 L N -1.509 119.720 121.223 0.010 0.000 2.109 444 L HA -0.131 4.209 4.340 0.000 0.000 0.207 444 L C 2.837 179.715 176.870 0.013 0.000 1.086 444 L CA 1.220 56.067 54.840 0.012 0.000 0.760 444 L CB -0.400 41.665 42.059 0.010 0.000 0.910 444 L HN 0.344 nan 8.230 nan 0.000 0.437 445 R N 0.026 120.533 120.500 0.012 0.000 2.092 445 R HA -0.074 4.267 4.340 0.000 0.000 0.231 445 R C 2.456 178.764 176.300 0.013 0.000 1.119 445 R CA 1.176 57.283 56.100 0.012 0.000 0.970 445 R CB -0.495 29.811 30.300 0.010 0.000 0.864 445 R HN 0.297 nan 8.270 nan 0.000 0.440 446 A N 1.193 124.021 122.820 0.014 0.000 1.978 446 A HA -0.187 4.133 4.320 0.000 0.000 0.220 446 A C 2.093 179.688 177.584 0.018 0.000 1.170 446 A CA 1.491 53.538 52.037 0.016 0.000 0.636 446 A CB -0.501 18.509 19.000 0.017 0.000 0.810 446 A HN 0.225 nan 8.150 nan 0.000 0.448 447 M N -0.772 118.839 119.600 0.018 0.000 2.374 447 M HA -0.120 4.361 4.480 0.000 0.000 0.264 447 M C 1.504 177.817 176.300 0.023 0.000 1.067 447 M CA 1.185 56.497 55.300 0.021 0.000 1.103 447 M CB -0.412 32.201 32.600 0.021 0.000 1.402 447 M HN 0.477 nan 8.290 nan 0.000 0.444 448 E N 0.627 120.840 120.200 0.020 0.000 2.371 448 E HA -0.002 4.348 4.350 0.000 0.000 0.194 448 E C 2.108 178.719 176.600 0.018 0.000 1.012 448 E CA 0.541 56.953 56.400 0.020 0.000 0.860 448 E CB 0.008 29.718 29.700 0.016 0.000 0.811 448 E HN 0.488 nan 8.360 nan 0.000 0.502 449 A N 2.443 125.274 122.820 0.018 0.000 1.865 449 A HA -0.130 4.190 4.320 0.000 0.000 0.217 449 A C -0.273 177.322 177.584 0.018 0.000 1.191 449 A CA 1.244 53.291 52.037 0.016 0.000 0.623 449 A CB -1.477 17.533 19.000 0.017 0.000 0.826 449 A HN 0.120 nan 8.150 nan 0.000 0.444 450 P HA -0.185 nan 4.420 nan 0.000 0.214 450 P C 1.823 179.138 177.300 0.025 0.000 1.163 450 P CA 1.163 64.277 63.100 0.023 0.000 0.889 450 P CB -0.137 31.578 31.700 0.025 0.000 0.790 451 L N -0.840 120.400 121.223 0.028 0.000 2.017 451 L HA -0.171 4.170 4.340 0.000 0.000 0.208 451 L C 2.497 179.380 176.870 0.022 0.000 1.073 451 L CA 1.715 56.575 54.840 0.034 0.000 0.745 451 L CB -0.332 41.751 42.059 0.039 0.000 0.894 451 L HN -0.198 nan 8.230 nan 0.000 0.432 452 R N -0.840 119.666 120.500 0.011 0.000 2.105 452 R HA -0.236 4.104 4.340 0.000 0.000 0.239 452 R C 2.299 178.602 176.300 0.005 0.000 1.135 452 R CA 1.671 57.771 56.100 -0.000 0.000 0.967 452 R CB -0.330 29.970 30.300 0.001 0.000 0.861 452 R HN 0.402 nan 8.270 nan 0.000 0.442 453 Q N 1.075 120.882 119.800 0.012 0.000 2.046 453 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 453 Q C 1.878 177.890 176.000 0.019 0.000 0.975 453 Q CA 1.493 57.304 55.803 0.014 0.000 0.836 453 Q CB -0.152 28.594 28.738 0.014 0.000 0.896 453 Q HN 0.314 nan 8.270 nan 0.000 0.428 454 I N -0.454 120.132 120.570 0.027 0.000 2.151 454 I HA -0.308 3.862 4.170 0.000 0.000 0.243 454 I C 2.037 178.188 176.117 0.056 0.000 1.080 454 I CA 1.255 62.579 61.300 0.040 0.000 1.339 454 I CB -0.390 37.640 38.000 0.049 0.000 1.039 454 I HN 0.084 nan 8.210 nan 0.000 0.409 455 V N 0.457 120.402 119.914 0.052 0.000 2.407 455 V HA -0.262 3.859 4.120 0.000 0.000 0.248 455 V C 2.358 178.466 176.094 0.023 0.000 1.055 455 V CA 1.428 63.752 62.300 0.041 0.000 1.049 455 V CB -0.546 31.239 31.823 -0.063 0.000 0.662 455 V HN 0.332 nan 8.190 nan 0.000 0.455 456 L N 0.998 122.227 121.223 0.011 0.000 2.017 456 L HA -0.141 4.199 4.340 0.000 0.000 0.208 456 L C 2.221 179.100 176.870 0.016 0.000 1.073 456 L CA 1.908 56.754 54.840 0.009 0.000 0.745 456 L CB -0.945 41.117 42.059 0.006 0.000 0.894 456 L HN 0.324 nan 8.230 nan 0.000 0.432 457 N N -1.200 117.511 118.700 0.019 0.000 2.272 457 N HA -0.181 4.559 4.740 0.000 0.000 0.185 457 N C 1.718 177.241 175.510 0.022 0.000 1.014 457 N CA 1.597 54.657 53.050 0.018 0.000 0.870 457 N CB -0.819 37.678 38.487 0.016 0.000 0.975 457 N HN 0.417 nan 8.380 nan 0.000 0.433 458 C N -0.513 118.808 119.300 0.035 0.000 2.562 458 C HA 0.264 4.725 4.460 0.000 0.000 0.266 458 C C 1.591 176.603 174.990 0.036 0.000 1.382 458 C CA 0.215 59.259 59.018 0.043 0.000 1.742 458 C CB -1.242 26.549 27.740 0.085 0.000 1.812 458 C HN 0.616 nan 8.230 nan 0.000 0.559 459 G N 1.379 110.195 108.800 0.027 0.000 2.198 459 G HA2 -0.173 3.787 3.960 0.000 0.000 0.257 459 G HA3 -0.173 3.787 3.960 0.000 0.000 0.257 459 G C -0.244 174.669 174.900 0.022 0.000 1.042 459 G CA 0.141 45.253 45.100 0.020 0.000 0.791 459 G HN 0.564 nan 8.290 nan 0.000 0.502 460 E N -0.393 119.819 120.200 0.021 0.000 2.264 460 E HA 0.355 4.705 4.350 0.000 0.000 0.260 460 E C -0.017 176.573 176.600 -0.017 0.000 0.961 460 E CA -0.825 55.580 56.400 0.008 0.000 0.834 460 E CB 1.057 30.765 29.700 0.013 0.000 1.230 460 E HN 0.423 nan 8.360 nan 0.000 0.412 461 E N 1.884 122.067 120.200 -0.028 0.000 2.166 461 E HA 0.062 4.412 4.350 0.000 0.000 0.279 461 E C -1.690 174.875 176.600 -0.058 0.000 1.095 461 E CA -1.588 54.793 56.400 -0.032 0.000 0.888 461 E CB 0.873 30.560 29.700 -0.020 0.000 1.041 461 E HN 0.139 nan 8.360 nan 0.000 0.414 462 P HA -0.215 nan 4.420 nan 0.000 0.214 462 P C 1.346 178.617 177.300 -0.049 0.000 1.162 462 P CA 1.231 64.298 63.100 -0.054 0.000 0.879 462 P CB 0.164 31.847 31.700 -0.027 0.000 0.786 463 S N -0.557 115.126 115.700 -0.029 0.000 2.380 463 S HA -0.179 4.291 4.470 0.000 0.000 0.229 463 S C 2.048 176.635 174.600 -0.022 0.000 1.043 463 S CA 1.828 60.017 58.200 -0.020 0.000 1.038 463 S CB -1.942 61.251 63.200 -0.012 0.000 0.872 463 S HN -0.040 nan 8.310 nan 0.000 0.456 464 V N 1.348 121.243 119.914 -0.030 0.000 2.323 464 V HA -0.095 4.026 4.120 0.000 0.000 0.244 464 V C 2.604 178.680 176.094 -0.030 0.000 1.041 464 V CA 1.473 63.758 62.300 -0.026 0.000 1.025 464 V CB -0.692 31.119 31.823 -0.021 0.000 0.656 464 V HN 0.440 nan 8.190 nan 0.000 0.451 465 V N 0.275 120.141 119.914 -0.081 0.000 2.307 465 V HA -0.230 3.891 4.120 0.000 0.000 0.245 465 V C 2.747 178.829 176.094 -0.020 0.000 1.045 465 V CA 1.921 64.151 62.300 -0.116 0.000 1.024 465 V CB -1.152 30.413 31.823 -0.429 0.000 0.651 465 V HN 0.543 nan 8.190 nan 0.000 0.449 466 A N 0.422 123.224 122.820 -0.029 0.000 1.903 466 A HA -0.377 3.943 4.320 0.000 0.000 0.219 466 A C 2.049 179.651 177.584 0.031 0.000 1.191 466 A CA 2.722 54.765 52.037 0.010 0.000 0.638 466 A CB -1.051 17.950 19.000 0.001 0.000 0.823 466 A HN 0.614 nan 8.150 nan 0.000 0.451 467 N N -0.732 117.977 118.700 0.015 0.000 2.036 467 N HA -0.145 4.596 4.740 0.000 0.000 0.195 467 N C 1.731 177.257 175.510 0.026 0.000 1.037 467 N CA 2.465 55.523 53.050 0.014 0.000 0.855 467 N CB -0.458 38.028 38.487 -0.001 0.000 1.033 467 N HN 0.504 nan 8.380 nan 0.000 0.423 468 T N -0.619 113.954 114.554 0.032 0.000 2.777 468 T HA -0.055 4.295 4.350 0.000 0.000 0.266 468 T C 2.020 176.818 174.700 0.164 0.000 1.040 468 T CA 1.160 63.275 62.100 0.025 0.000 1.141 468 T CB -0.422 68.379 68.868 -0.111 0.000 0.868 468 T HN 0.010 nan 8.240 nan 0.000 0.444 469 V N 1.588 121.630 119.914 0.214 0.000 2.295 469 V HA -0.180 3.941 4.120 0.000 0.000 0.246 469 V C 2.494 178.704 176.094 0.195 0.000 1.049 469 V CA 1.532 63.995 62.300 0.272 0.000 1.024 469 V CB -0.560 31.379 31.823 0.194 0.000 0.648 469 V HN 0.437 nan 8.190 nan 0.000 0.447 470 K N 0.442 120.908 120.400 0.110 0.000 2.074 470 K HA -0.172 4.148 4.320 0.000 0.000 0.209 470 K C 1.913 178.541 176.600 0.047 0.000 1.048 470 K CA 1.642 57.970 56.287 0.068 0.000 0.926 470 K CB -0.589 31.935 32.500 0.040 0.000 0.713 470 K HN 0.575 nan 8.250 nan 0.000 0.444 471 G N 0.203 109.021 108.800 0.031 0.000 3.124 471 G HA2 0.099 4.060 3.960 0.000 0.000 0.212 471 G HA3 0.099 4.060 3.960 0.000 0.000 0.212 471 G C 0.427 175.282 174.900 -0.074 0.000 1.181 471 G CA 0.170 45.258 45.100 -0.020 0.000 0.803 471 G HN 0.320 nan 8.290 nan 0.000 0.529 472 G N -0.856 107.927 108.800 -0.028 0.000 2.606 472 G HA2 0.546 4.506 3.960 0.000 0.000 0.262 472 G HA3 0.546 4.506 3.960 0.000 0.000 0.262 472 G C -1.273 173.602 174.900 -0.042 0.000 1.394 472 G CA -0.502 44.498 45.100 -0.167 0.000 1.044 472 G HN 0.083 nan 8.290 nan 0.000 0.553 473 D N -1.609 118.784 120.400 -0.012 0.000 2.756 473 D HA 0.485 5.126 4.640 0.000 0.000 0.226 473 D C 0.803 177.160 176.300 0.095 0.000 1.186 473 D CA 0.667 54.685 54.000 0.030 0.000 0.845 473 D CB 2.197 42.985 40.800 -0.020 0.000 1.610 473 D HN 0.850 nan 8.370 nan 0.000 0.465 474 G N 2.932 111.777 108.800 0.075 0.000 2.634 474 G HA2 -0.362 3.599 3.960 0.000 0.000 0.318 474 G HA3 -0.362 3.599 3.960 0.000 0.000 0.318 474 G C 0.315 175.273 174.900 0.098 0.000 1.207 474 G CA 0.500 45.645 45.100 0.075 0.000 0.987 474 G HN 0.609 nan 8.290 nan 0.000 0.547 475 N N 0.151 118.913 118.700 0.104 0.000 2.453 475 N HA 0.411 5.151 4.740 0.000 0.000 0.270 475 N C -0.369 175.222 175.510 0.135 0.000 1.195 475 N CA -0.142 52.967 53.050 0.097 0.000 0.902 475 N CB 0.450 38.974 38.487 0.061 0.000 1.186 475 N HN 0.546 nan 8.380 nan 0.000 0.510 476 Y N 0.777 121.110 120.300 0.056 0.000 2.336 476 Y HA 0.590 5.140 4.550 0.000 0.000 0.335 476 Y C 0.586 176.556 175.900 0.116 0.000 1.046 476 Y CA -0.184 57.965 58.100 0.081 0.000 1.198 476 Y CB 0.410 38.913 38.460 0.073 0.000 1.182 476 Y HN 0.077 nan 8.280 nan 0.000 0.502 477 G N 3.864 112.427 108.800 -0.396 0.000 2.706 477 G HA2 0.186 4.146 3.960 0.000 0.000 0.307 477 G HA3 0.186 4.146 3.960 0.000 0.000 0.307 477 G C -2.469 172.312 174.900 -0.197 0.000 1.307 477 G CA -0.934 44.045 45.100 -0.202 0.000 0.790 477 G HN 0.532 nan 8.290 nan 0.000 0.503 478 Y N 1.781 121.934 120.300 -0.245 0.000 2.417 478 Y HA 0.509 5.060 4.550 0.000 0.000 0.336 478 Y C 0.236 175.950 175.900 -0.309 0.000 0.961 478 Y CA -1.417 56.423 58.100 -0.433 0.000 1.215 478 Y CB 0.977 39.223 38.460 -0.356 0.000 1.120 478 Y HN 0.391 nan 8.280 nan 0.000 0.499 479 N N 4.868 123.149 118.700 -0.700 0.000 2.410 479 N HA 0.034 4.774 4.740 0.000 0.000 0.281 479 N C 0.547 175.543 175.510 -0.857 0.000 1.241 479 N CA 0.644 53.345 53.050 -0.581 0.000 0.998 479 N CB 0.721 38.970 38.487 -0.397 0.000 1.376 479 N HN 0.821 nan 8.380 nan 0.000 0.490 480 A N 2.742 125.174 122.820 -0.647 0.000 2.255 480 A HA 0.163 4.483 4.320 0.000 0.000 0.206 480 A C 1.637 179.063 177.584 -0.263 0.000 1.193 480 A CA 0.968 52.721 52.037 -0.473 0.000 0.794 480 A CB -0.129 18.819 19.000 -0.087 0.000 0.794 480 A HN 0.655 nan 8.150 nan 0.000 0.481 481 A N -1.084 121.579 122.820 -0.261 0.000 2.167 481 A HA 0.215 4.535 4.320 0.000 0.000 0.208 481 A C 1.912 179.401 177.584 -0.160 0.000 1.198 481 A CA 1.487 53.427 52.037 -0.162 0.000 0.863 481 A CB -0.091 18.835 19.000 -0.124 0.000 0.904 481 A HN 0.654 nan 8.150 nan 0.000 0.484 482 T N -4.201 110.219 114.554 -0.223 0.000 3.004 482 T HA 0.255 4.605 4.350 0.000 0.000 0.266 482 T C 0.202 174.778 174.700 -0.206 0.000 0.986 482 T CA 0.667 62.661 62.100 -0.177 0.000 0.902 482 T CB -0.155 68.624 68.868 -0.149 0.000 1.118 482 T HN 0.414 nan 8.240 nan 0.000 0.522 483 E N 1.060 121.043 120.200 -0.363 0.000 2.513 483 E HA -0.158 4.192 4.350 0.000 0.000 0.257 483 E C -0.712 175.718 176.600 -0.283 0.000 1.098 483 E CA 0.583 56.765 56.400 -0.363 0.000 0.752 483 E CB -1.461 28.204 29.700 -0.059 0.000 1.324 483 E HN 0.766 nan 8.360 nan 0.000 0.403 484 E N -0.623 119.332 120.200 -0.408 0.000 2.312 484 E HA 0.516 4.867 4.350 0.000 0.000 0.267 484 E C -0.930 175.460 176.600 -0.349 0.000 0.894 484 E CA -0.800 55.470 56.400 -0.216 0.000 0.773 484 E CB 1.265 30.908 29.700 -0.095 0.000 1.241 484 E HN 0.037 nan 8.360 nan 0.000 0.432 485 Y N 0.052 120.317 120.300 -0.058 0.000 2.420 485 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 485 Y C 0.819 176.625 175.900 -0.156 0.000 1.094 485 Y CA -0.154 57.841 58.100 -0.175 0.000 1.126 485 Y CB 2.162 40.532 38.460 -0.151 0.000 1.217 485 Y HN 0.682 nan 8.280 nan 0.000 0.462 486 G N 0.999 109.716 108.800 -0.139 0.000 2.348 486 G HA2 0.014 3.974 3.960 0.000 0.000 0.296 486 G HA3 0.014 3.974 3.960 0.000 0.000 0.296 486 G C -1.748 173.151 174.900 -0.003 0.000 1.258 486 G CA -1.170 43.936 45.100 0.011 0.000 0.868 486 G HN 0.450 nan 8.290 nan 0.000 0.488 487 N N 1.314 120.047 118.700 0.056 0.000 2.405 487 N HA 0.104 4.844 4.740 0.000 0.000 0.260 487 N C 1.750 177.265 175.510 0.007 0.000 1.152 487 N CA -0.368 52.713 53.050 0.053 0.000 0.948 487 N CB 0.730 39.253 38.487 0.060 0.000 1.111 487 N HN 0.357 nan 8.380 nan 0.000 0.485 488 M N 3.516 123.115 119.600 -0.002 0.000 2.117 488 M HA -0.160 4.320 4.480 0.000 0.000 0.262 488 M C 1.594 177.888 176.300 -0.011 0.000 1.065 488 M CA 1.142 56.429 55.300 -0.022 0.000 1.114 488 M CB -0.574 32.016 32.600 -0.016 0.000 1.361 488 M HN 0.519 nan 8.290 nan 0.000 0.408 489 I N 0.327 120.900 120.570 0.006 0.000 2.202 489 I HA -0.243 3.928 4.170 0.000 0.000 0.242 489 I C 1.885 178.004 176.117 0.002 0.000 1.091 489 I CA 1.418 62.721 61.300 0.006 0.000 1.368 489 I CB -1.709 36.299 38.000 0.014 0.000 1.058 489 I HN 0.202 nan 8.210 nan 0.000 0.410 490 D N 1.022 121.427 120.400 0.007 0.000 2.123 490 D HA -0.165 4.475 4.640 0.000 0.000 0.196 490 D C 2.238 178.535 176.300 -0.005 0.000 0.992 490 D CA 1.301 55.304 54.000 0.005 0.000 0.833 490 D CB -0.233 40.575 40.800 0.013 0.000 0.954 490 D HN 0.323 nan 8.370 nan 0.000 0.455 491 M N -0.862 118.730 119.600 -0.014 0.000 2.659 491 M HA 0.125 4.605 4.480 0.000 0.000 0.243 491 M C 1.088 177.369 176.300 -0.032 0.000 1.111 491 M CA 0.713 55.996 55.300 -0.028 0.000 1.070 491 M CB 0.313 32.885 32.600 -0.047 0.000 1.525 491 M HN 0.108 nan 8.290 nan 0.000 0.517 492 G N 2.050 110.836 108.800 -0.023 0.000 2.147 492 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 492 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 492 G C -0.073 174.810 174.900 -0.027 0.000 1.005 492 G CA -0.240 44.848 45.100 -0.021 0.000 0.713 492 G HN 0.510 nan 8.290 nan 0.000 0.515 493 I N 0.974 121.525 120.570 -0.033 0.000 2.347 493 I HA 0.570 4.740 4.170 0.000 0.000 0.283 493 I C 0.136 176.240 176.117 -0.021 0.000 1.058 493 I CA -0.913 60.365 61.300 -0.036 0.000 1.202 493 I CB 0.676 38.640 38.000 -0.059 0.000 1.386 493 I HN 0.234 nan 8.210 nan 0.000 0.475 494 L N 2.774 123.990 121.223 -0.012 0.000 2.424 494 L HA 0.770 5.110 4.340 0.000 0.000 0.258 494 L C -1.256 175.616 176.870 0.003 0.000 0.995 494 L CA -0.714 54.125 54.840 -0.002 0.000 0.821 494 L CB 1.638 43.698 42.059 0.002 0.000 1.383 494 L HN 0.065 nan 8.230 nan 0.000 0.410 495 D N 0.815 121.220 120.400 0.009 0.000 2.342 495 D HA 0.498 5.139 4.640 0.000 0.000 0.243 495 D C -2.675 173.635 176.300 0.017 0.000 1.019 495 D CA -1.268 52.740 54.000 0.014 0.000 0.864 495 D CB 2.246 43.057 40.800 0.018 0.000 1.315 495 D HN 0.391 nan 8.370 nan 0.000 0.468 496 P HA 0.049 nan 4.420 nan 0.000 0.268 496 P C 0.835 178.149 177.300 0.024 0.000 1.204 496 P CA 0.039 63.152 63.100 0.022 0.000 0.768 496 P CB 0.576 32.291 31.700 0.026 0.000 0.842 497 T N 2.094 116.661 114.554 0.021 0.000 2.737 497 T HA -0.219 4.132 4.350 0.000 0.000 0.269 497 T C 1.630 176.345 174.700 0.024 0.000 1.040 497 T CA 1.396 63.508 62.100 0.021 0.000 1.142 497 T CB -0.345 68.533 68.868 0.017 0.000 0.861 497 T HN 0.484 nan 8.240 nan 0.000 0.456 498 K N 0.794 121.209 120.400 0.026 0.000 2.074 498 K HA -0.149 4.171 4.320 0.000 0.000 0.209 498 K C 2.419 179.047 176.600 0.046 0.000 1.048 498 K CA 1.691 57.998 56.287 0.032 0.000 0.926 498 K CB -0.396 32.123 32.500 0.031 0.000 0.713 498 K HN 0.368 nan 8.250 nan 0.000 0.444 499 V N -1.033 118.908 119.914 0.045 0.000 2.453 499 V HA -0.153 3.968 4.120 0.000 0.000 0.247 499 V C 1.724 177.850 176.094 0.053 0.000 1.048 499 V CA 2.234 64.566 62.300 0.053 0.000 1.049 499 V CB -0.660 31.189 31.823 0.045 0.000 0.672 499 V HN 0.284 nan 8.190 nan 0.000 0.457 500 T N 0.426 115.004 114.554 0.041 0.000 2.737 500 T HA -0.114 4.236 4.350 0.000 0.000 0.265 500 T C 1.981 176.704 174.700 0.038 0.000 1.038 500 T CA 1.974 64.097 62.100 0.037 0.000 1.144 500 T CB -0.364 68.522 68.868 0.030 0.000 0.866 500 T HN 0.589 nan 8.240 nan 0.000 0.434 501 R N 0.962 121.481 120.500 0.031 0.000 2.070 501 R HA -0.097 4.244 4.340 0.000 0.000 0.233 501 R C 2.597 178.911 176.300 0.023 0.000 1.137 501 R CA 1.815 57.926 56.100 0.018 0.000 0.945 501 R CB -0.433 29.873 30.300 0.009 0.000 0.845 501 R HN 0.230 nan 8.270 nan 0.000 0.430 502 S N 0.507 116.244 115.700 0.061 0.000 2.359 502 S HA -0.151 4.320 4.470 0.000 0.000 0.224 502 S C 2.013 176.741 174.600 0.213 0.000 1.035 502 S CA 1.222 59.505 58.200 0.139 0.000 1.018 502 S CB -0.306 63.027 63.200 0.222 0.000 0.876 502 S HN 0.585 nan 8.310 nan 0.000 0.448 503 A N 1.306 124.214 122.820 0.147 0.000 1.883 503 A HA -0.109 4.211 4.320 0.000 0.000 0.217 503 A C 2.143 179.790 177.584 0.105 0.000 1.186 503 A CA 1.610 53.724 52.037 0.128 0.000 0.624 503 A CB -0.759 18.287 19.000 0.077 0.000 0.822 503 A HN 0.421 nan 8.150 nan 0.000 0.444 504 L N -0.374 120.886 121.223 0.062 0.000 2.027 504 L HA -0.164 4.176 4.340 0.000 0.000 0.206 504 L C 2.509 179.388 176.870 0.015 0.000 1.074 504 L CA 2.364 57.225 54.840 0.035 0.000 0.745 504 L CB -0.861 41.209 42.059 0.018 0.000 0.898 504 L HN 0.510 nan 8.230 nan 0.000 0.433 505 Q N -1.740 118.041 119.800 -0.031 0.000 2.050 505 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 505 Q C 2.185 178.105 176.000 -0.132 0.000 0.980 505 Q CA 2.249 57.979 55.803 -0.123 0.000 0.840 505 Q CB -0.351 28.246 28.738 -0.235 0.000 0.898 505 Q HN 0.520 nan 8.270 nan 0.000 0.424 506 Y N 0.067 120.372 120.300 0.008 0.000 2.181 506 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 506 Y C 2.381 178.286 175.900 0.009 0.000 1.146 506 Y CA 1.034 59.138 58.100 0.008 0.000 1.164 506 Y CB -0.704 37.761 38.460 0.008 0.000 0.982 506 Y HN 0.146 nan 8.280 nan 0.000 0.515 507 A N 0.104 123.018 122.820 0.158 0.000 1.883 507 A HA -0.201 4.120 4.320 0.000 0.000 0.217 507 A C 2.466 180.087 177.584 0.062 0.000 1.186 507 A CA 2.188 54.280 52.037 0.092 0.000 0.624 507 A CB -1.316 17.725 19.000 0.068 0.000 0.822 507 A HN 0.410 nan 8.150 nan 0.000 0.444 508 A N -0.906 121.938 122.820 0.040 0.000 1.930 508 A HA -0.066 4.254 4.320 0.000 0.000 0.217 508 A C 2.460 180.057 177.584 0.021 0.000 1.175 508 A CA 2.126 54.176 52.037 0.021 0.000 0.627 508 A CB -0.948 18.054 19.000 0.002 0.000 0.815 508 A HN 0.630 nan 8.150 nan 0.000 0.443 509 S N -0.721 114.993 115.700 0.023 0.000 2.351 509 S HA -0.162 4.308 4.470 0.000 0.000 0.220 509 S C 1.983 176.611 174.600 0.047 0.000 1.035 509 S CA 1.936 60.153 58.200 0.028 0.000 1.031 509 S CB -0.648 62.574 63.200 0.037 0.000 0.928 509 S HN 0.567 nan 8.310 nan 0.000 0.433 510 V N 1.643 121.598 119.914 0.068 0.000 2.427 510 V HA 0.048 4.168 4.120 0.000 0.000 0.248 510 V C 2.615 178.733 176.094 0.041 0.000 1.051 510 V CA 1.928 64.262 62.300 0.057 0.000 1.048 510 V CB -1.043 30.818 31.823 0.063 0.000 0.666 510 V HN 0.612 nan 8.190 nan 0.000 0.456 511 A N 0.061 122.904 122.820 0.038 0.000 1.902 511 A HA -0.025 4.295 4.320 0.000 0.000 0.217 511 A C 2.359 179.958 177.584 0.024 0.000 1.181 511 A CA 1.846 53.901 52.037 0.029 0.000 0.623 511 A CB -1.381 17.635 19.000 0.027 0.000 0.818 511 A HN 0.630 nan 8.150 nan 0.000 0.443 512 G N -0.158 108.655 108.800 0.022 0.000 2.418 512 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 512 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 512 G C 1.558 176.469 174.900 0.019 0.000 1.158 512 G CA 1.031 46.142 45.100 0.018 0.000 0.771 512 G HN 0.427 nan 8.290 nan 0.000 0.545 513 L N -0.324 120.913 121.223 0.023 0.000 2.046 513 L HA -0.050 4.290 4.340 0.000 0.000 0.208 513 L C 3.105 179.990 176.870 0.024 0.000 1.077 513 L CA 1.016 55.870 54.840 0.024 0.000 0.747 513 L CB -0.309 41.766 42.059 0.027 0.000 0.896 513 L HN 0.243 nan 8.230 nan 0.000 0.432 514 M N -0.628 118.987 119.600 0.025 0.000 2.099 514 M HA -0.202 4.278 4.480 0.000 0.000 0.262 514 M C 2.319 178.632 176.300 0.022 0.000 1.067 514 M CA 1.802 57.117 55.300 0.024 0.000 1.124 514 M CB -0.292 32.324 32.600 0.026 0.000 1.353 514 M HN 0.171 nan 8.290 nan 0.000 0.410 515 I N 0.067 120.650 120.570 0.020 0.000 2.335 515 I HA -0.256 3.914 4.170 0.000 0.000 0.251 515 I C 1.832 177.960 176.117 0.019 0.000 1.129 515 I CA 1.555 62.866 61.300 0.018 0.000 1.402 515 I CB -0.444 37.566 38.000 0.016 0.000 1.069 515 I HN 0.404 nan 8.210 nan 0.000 0.424 516 T N -3.253 111.312 114.554 0.020 0.000 3.244 516 T HA 0.150 4.501 4.350 0.000 0.000 0.254 516 T C 0.528 175.242 174.700 0.024 0.000 1.024 516 T CA -0.294 61.819 62.100 0.021 0.000 0.920 516 T CB -0.504 68.376 68.868 0.019 0.000 1.042 516 T HN -0.025 nan 8.240 nan 0.000 0.572 517 T N 2.309 116.877 114.554 0.024 0.000 2.806 517 T HA 0.317 4.667 4.350 0.000 0.000 0.290 517 T C 0.588 175.306 174.700 0.030 0.000 0.966 517 T CA -0.553 61.562 62.100 0.025 0.000 1.060 517 T CB 1.629 70.510 68.868 0.022 0.000 0.927 517 T HN 0.112 nan 8.240 nan 0.000 0.485 518 E N 0.450 120.673 120.200 0.038 0.000 2.485 518 E HA 0.180 4.530 4.350 0.000 0.000 0.213 518 E C 0.021 176.657 176.600 0.060 0.000 0.923 518 E CA 0.086 56.526 56.400 0.066 0.000 1.054 518 E CB 0.810 30.565 29.700 0.092 0.000 1.077 518 E HN 0.563 nan 8.360 nan 0.000 0.509 519 C N 0.555 119.849 119.300 -0.010 0.000 2.985 519 C HA 0.684 5.144 4.460 0.000 0.000 0.314 519 C C -1.374 173.549 174.990 -0.113 0.000 1.215 519 C CA -0.545 58.381 59.018 -0.153 0.000 1.414 519 C CB 0.660 28.311 27.740 -0.148 0.000 1.842 519 C HN 0.130 nan 8.230 nan 0.000 0.477 520 M N 4.796 124.309 119.600 -0.145 0.000 2.326 520 M HA 0.577 5.057 4.480 0.000 0.000 0.292 520 M C -1.247 175.094 176.300 0.067 0.000 1.081 520 M CA -0.543 54.775 55.300 0.029 0.000 0.919 520 M CB 2.152 34.878 32.600 0.210 0.000 1.634 520 M HN 0.361 nan 8.290 nan 0.000 0.451 521 V N 1.214 121.141 119.914 0.023 0.000 2.487 521 V HA 0.774 4.894 4.120 0.000 0.000 0.298 521 V C -0.307 175.734 176.094 -0.088 0.000 1.028 521 V CA -0.424 61.870 62.300 -0.009 0.000 0.860 521 V CB 1.820 33.626 31.823 -0.028 0.000 0.991 521 V HN 0.962 nan 8.190 nan 0.000 0.427 522 T N 2.223 116.678 114.554 -0.165 0.000 2.778 522 T HA 0.457 4.807 4.350 0.000 0.000 0.293 522 T C -1.169 173.425 174.700 -0.178 0.000 1.144 522 T CA -0.484 61.462 62.100 -0.257 0.000 1.010 522 T CB 1.932 70.480 68.868 -0.534 0.000 1.325 522 T HN 0.700 nan 8.240 nan 0.000 0.515 523 D N 1.038 121.342 120.400 -0.160 0.000 2.358 523 D HA 0.435 5.075 4.640 0.000 0.000 0.244 523 D C -0.271 175.975 176.300 -0.090 0.000 1.163 523 D CA -0.355 53.587 54.000 -0.097 0.000 0.945 523 D CB 0.368 41.123 40.800 -0.075 0.000 1.152 523 D HN 0.131 nan 8.370 nan 0.000 0.451 524 L N 2.008 123.206 121.223 -0.041 0.000 2.426 524 L HA 0.302 4.642 4.340 0.000 0.000 0.271 524 L C -1.588 175.269 176.870 -0.022 0.000 1.169 524 L CA -1.352 53.478 54.840 -0.016 0.000 0.836 524 L CB -0.649 41.412 42.059 0.003 0.000 1.112 524 L HN 0.406 nan 8.230 nan 0.000 0.465 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 525 P CB 0.000 31.706 31.700 0.010 0.000 0.726