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 1cyd_1_B DATA FIRST_RESID 3 DATA SEQUENCE LNFSGLRALV TGAGKGIGRD TVKALHASGA KVVAVTRTNS DLVSLAKECP DATA SEQUENCE GIEPVCVDLG DWDATEKALG GIGPVDLLVN NAALVIMQPF LEVTKEAFDR DATA SEQUENCE SFSVNLRSVF QVSQMVARDM INRGVPGSIV NVSSMVAHVT FPNLITYSST DATA SEQUENCE KGAMTMLTKA MAMELGPHKI RVNSVNPTVV LTDMGKKVSA DPEFARKLKE DATA SEQUENCE RHPLRKFAEV EDVVNSILFL LSDRSASTSG GGILVDAGYL AS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.626 176.870 -0.407 0.000 1.165 3 L CA 0.000 54.662 54.840 -0.297 0.000 0.813 3 L CB 0.000 41.756 42.059 -0.505 0.000 0.961 4 N N 0.347 118.762 118.700 -0.475 0.000 2.462 4 N HA 0.418 5.159 4.740 0.002 0.000 0.242 4 N C -0.626 174.634 175.510 -0.416 0.000 1.010 4 N CA -0.014 52.840 53.050 -0.327 0.000 0.939 4 N CB 0.383 38.761 38.487 -0.183 0.000 1.127 4 N HN 0.398 nan 8.380 nan 0.000 0.509 5 F N 0.546 120.486 119.950 -0.018 0.000 2.654 5 F HA 0.335 4.863 4.527 0.002 0.000 0.303 5 F C 0.840 176.627 175.800 -0.021 0.000 1.099 5 F CA -0.453 57.536 58.000 -0.018 0.000 1.270 5 F CB -0.143 38.849 39.000 -0.014 0.000 1.024 5 F HN 0.228 nan 8.300 nan 0.000 0.548 6 S N 0.493 116.251 115.700 0.096 0.000 2.546 6 S HA 0.342 4.814 4.470 0.002 0.000 0.290 6 S C 1.348 175.978 174.600 0.049 0.000 1.290 6 S CA 0.896 59.127 58.200 0.051 0.000 1.069 6 S CB 0.276 63.483 63.200 0.012 0.000 0.846 6 S HN 0.782 nan 8.310 nan 0.000 0.495 7 G N 1.588 110.412 108.800 0.040 0.000 2.199 7 G HA2 -0.204 3.757 3.960 0.002 0.000 0.254 7 G HA3 -0.204 3.757 3.960 0.002 0.000 0.254 7 G C -0.251 174.671 174.900 0.038 0.000 0.982 7 G CA -0.256 44.862 45.100 0.031 0.000 0.632 7 G HN 0.515 nan 8.290 nan 0.000 0.529 8 L N 0.122 121.381 121.223 0.060 0.000 2.334 8 L HA 0.800 5.142 4.340 0.002 0.000 0.275 8 L C 0.598 177.479 176.870 0.018 0.000 1.036 8 L CA -1.129 53.740 54.840 0.049 0.000 0.807 8 L CB 1.662 43.778 42.059 0.096 0.000 1.231 8 L HN 0.300 nan 8.230 nan 0.000 0.438 9 R N 1.530 122.027 120.500 -0.005 0.000 2.387 9 R HA 0.827 5.168 4.340 0.002 0.000 0.314 9 R C -1.123 175.148 176.300 -0.048 0.000 0.958 9 R CA -0.337 55.751 56.100 -0.020 0.000 0.846 9 R CB 1.387 31.678 30.300 -0.015 0.000 1.147 9 R HN 0.794 nan 8.270 nan 0.000 0.447 10 A N 4.431 127.213 122.820 -0.065 0.000 2.354 10 A HA 0.649 4.970 4.320 0.002 0.000 0.321 10 A C -1.522 176.020 177.584 -0.070 0.000 1.125 10 A CA -0.826 51.156 52.037 -0.093 0.000 0.799 10 A CB 1.379 20.289 19.000 -0.150 0.000 1.293 10 A HN 0.706 nan 8.150 nan 0.000 0.452 11 L N 2.017 123.196 121.223 -0.073 0.000 2.381 11 L HA 0.711 5.053 4.340 0.002 0.000 0.274 11 L C -1.627 175.203 176.870 -0.065 0.000 0.988 11 L CA -0.633 54.170 54.840 -0.061 0.000 0.824 11 L CB 1.882 43.906 42.059 -0.058 0.000 1.263 11 L HN 0.463 nan 8.230 nan 0.000 0.410 12 V N 2.837 122.716 119.914 -0.057 0.000 2.487 12 V HA 0.491 4.612 4.120 0.002 0.000 0.298 12 V C 0.236 176.301 176.094 -0.047 0.000 1.028 12 V CA -0.487 61.780 62.300 -0.054 0.000 0.860 12 V CB 1.986 33.778 31.823 -0.051 0.000 0.991 12 V HN 0.842 nan 8.190 nan 0.000 0.427 13 T N 0.417 114.943 114.554 -0.046 0.000 2.928 13 T HA 0.608 4.959 4.350 0.002 0.000 0.284 13 T C 0.927 175.605 174.700 -0.036 0.000 1.008 13 T CA 0.234 62.309 62.100 -0.042 0.000 1.057 13 T CB 1.480 70.321 68.868 -0.044 0.000 1.018 13 T HN 2.008 nan 8.240 nan 0.000 0.493 14 G N 0.593 109.374 108.800 -0.032 0.000 2.246 14 G HA2 -0.054 3.907 3.960 0.002 0.000 0.273 14 G HA3 -0.054 3.907 3.960 0.002 0.000 0.273 14 G C 0.783 175.667 174.900 -0.027 0.000 1.055 14 G CA 0.034 45.118 45.100 -0.027 0.000 0.851 14 G HN 1.514 nan 8.290 nan 0.000 0.500 15 A N -0.550 122.252 122.820 -0.030 0.000 2.235 15 A HA 0.489 4.810 4.320 0.002 0.000 0.208 15 A C 2.454 180.021 177.584 -0.028 0.000 1.172 15 A CA 1.746 53.765 52.037 -0.030 0.000 0.786 15 A CB -0.231 18.749 19.000 -0.034 0.000 0.804 15 A HN 1.504 nan 8.150 nan 0.000 0.479 16 G N -0.397 108.388 108.800 -0.026 0.000 2.421 16 G HA2 0.089 4.050 3.960 0.002 0.000 0.217 16 G HA3 0.089 4.050 3.960 0.002 0.000 0.217 16 G C 0.738 175.625 174.900 -0.022 0.000 1.143 16 G CA 0.558 45.643 45.100 -0.024 0.000 0.784 16 G HN 0.525 nan 8.290 nan 0.000 0.541 17 K N -2.230 118.157 120.400 -0.021 0.000 2.469 17 K HA 0.527 4.848 4.320 0.002 0.000 0.268 17 K C 0.717 177.305 176.600 -0.019 0.000 1.027 17 K CA -0.594 55.681 56.287 -0.020 0.000 0.893 17 K CB 1.602 34.090 32.500 -0.020 0.000 1.460 17 K HN 0.180 nan 8.250 nan 0.000 0.449 18 G N 1.113 109.902 108.800 -0.018 0.000 2.627 18 G HA2 -0.358 3.604 3.960 0.002 0.000 0.312 18 G HA3 -0.358 3.604 3.960 0.002 0.000 0.312 18 G C 0.950 175.843 174.900 -0.012 0.000 1.299 18 G CA 0.770 45.860 45.100 -0.016 0.000 0.989 18 G HN 0.614 nan 8.290 nan 0.000 0.547 19 I N 1.530 122.092 120.570 -0.012 0.000 2.194 19 I HA -0.156 4.015 4.170 0.002 0.000 0.246 19 I C 3.115 179.226 176.117 -0.010 0.000 1.093 19 I CA 2.068 63.363 61.300 -0.008 0.000 1.355 19 I CB -0.789 37.206 38.000 -0.007 0.000 1.046 19 I HN 0.631 nan 8.210 nan 0.000 0.413 20 G N 0.412 109.202 108.800 -0.016 0.000 2.418 20 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 20 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 20 G C 1.770 176.658 174.900 -0.020 0.000 1.158 20 G CA 0.794 45.882 45.100 -0.020 0.000 0.771 20 G HN 0.302 nan 8.290 nan 0.000 0.545 21 R N 0.273 120.762 120.500 -0.018 0.000 2.073 21 R HA -0.091 4.251 4.340 0.002 0.000 0.234 21 R C 1.964 178.257 176.300 -0.012 0.000 1.134 21 R CA 1.842 57.930 56.100 -0.019 0.000 0.952 21 R CB -0.295 29.994 30.300 -0.019 0.000 0.850 21 R HN 0.197 nan 8.270 nan 0.000 0.433 22 D N -0.629 119.769 120.400 -0.004 0.000 2.219 22 D HA -0.075 4.566 4.640 0.002 0.000 0.205 22 D C 1.630 177.938 176.300 0.013 0.000 0.970 22 D CA 1.346 55.350 54.000 0.007 0.000 0.851 22 D CB -0.143 40.664 40.800 0.011 0.000 0.943 22 D HN 0.243 nan 8.370 nan 0.000 0.488 23 T N -0.096 114.459 114.554 0.003 0.000 2.821 23 T HA -0.082 4.269 4.350 0.002 0.000 0.267 23 T C 2.169 176.866 174.700 -0.005 0.000 1.046 23 T CA 0.539 62.639 62.100 -0.001 0.000 1.139 23 T CB -0.218 68.640 68.868 -0.016 0.000 0.871 23 T HN -0.019 nan 8.240 nan 0.000 0.454 24 V N 1.529 121.438 119.914 -0.009 0.000 2.295 24 V HA -0.189 3.933 4.120 0.002 0.000 0.246 24 V C 2.450 178.565 176.094 0.035 0.000 1.049 24 V CA 1.616 63.913 62.300 -0.005 0.000 1.024 24 V CB -0.437 31.371 31.823 -0.025 0.000 0.648 24 V HN 0.489 nan 8.190 nan 0.000 0.447 25 K N 0.238 120.657 120.400 0.031 0.000 2.026 25 K HA -0.147 4.174 4.320 0.002 0.000 0.208 25 K C 2.302 178.970 176.600 0.114 0.000 1.048 25 K CA 1.552 57.880 56.287 0.068 0.000 0.929 25 K CB -0.445 32.079 32.500 0.040 0.000 0.713 25 K HN 0.475 nan 8.250 nan 0.000 0.439 26 A N 1.428 124.296 122.820 0.080 0.000 1.902 26 A HA -0.116 4.205 4.320 0.002 0.000 0.217 26 A C 2.153 179.805 177.584 0.114 0.000 1.181 26 A CA 1.217 53.310 52.037 0.093 0.000 0.623 26 A CB -0.588 18.460 19.000 0.080 0.000 0.818 26 A HN 0.149 nan 8.150 nan 0.000 0.443 27 L N -1.623 119.644 121.223 0.072 0.000 2.056 27 L HA -0.175 4.167 4.340 0.002 0.000 0.207 27 L C 2.630 179.559 176.870 0.098 0.000 1.078 27 L CA 1.721 56.582 54.840 0.035 0.000 0.749 27 L CB -0.592 41.410 42.059 -0.094 0.000 0.901 27 L HN 0.691 nan 8.230 nan 0.000 0.433 28 H N 0.116 119.197 119.070 0.019 0.000 2.353 28 H HA -0.150 4.407 4.556 0.002 0.000 0.300 28 H C 2.100 177.455 175.328 0.045 0.000 1.090 28 H CA 1.636 57.698 56.048 0.024 0.000 1.327 28 H CB 0.065 29.833 29.762 0.010 0.000 1.383 28 H HN 0.267 nan 8.280 nan 0.000 0.508 29 A N -0.471 122.368 122.820 0.032 0.000 2.019 29 A HA -0.098 4.224 4.320 0.002 0.000 0.219 29 A C 2.320 179.897 177.584 -0.012 0.000 1.164 29 A CA 1.575 53.601 52.037 -0.019 0.000 0.644 29 A CB -0.453 18.587 19.000 0.067 0.000 0.805 29 A HN 0.482 nan 8.150 nan 0.000 0.449 30 S N -1.632 114.109 115.700 0.069 0.000 2.593 30 S HA 0.365 4.836 4.470 0.002 0.000 0.217 30 S C 1.353 176.014 174.600 0.100 0.000 0.966 30 S CA 0.762 59.038 58.200 0.126 0.000 0.914 30 S CB 0.069 63.487 63.200 0.364 0.000 0.776 30 S HN 1.539 nan 8.310 nan 0.000 0.523 31 G N 1.016 109.826 108.800 0.017 0.000 2.175 31 G HA2 -0.162 3.799 3.960 0.002 0.000 0.244 31 G HA3 -0.162 3.799 3.960 0.002 0.000 0.244 31 G C 0.126 175.052 174.900 0.043 0.000 0.982 31 G CA -0.153 44.949 45.100 0.002 0.000 0.641 31 G HN 0.806 nan 8.290 nan 0.000 0.527 32 A N 0.065 122.932 122.820 0.078 0.000 2.316 32 A HA 0.710 5.032 4.320 0.002 0.000 0.284 32 A C 0.459 178.064 177.584 0.036 0.000 1.115 32 A CA -0.086 51.986 52.037 0.060 0.000 0.812 32 A CB 0.509 19.515 19.000 0.010 0.000 1.064 32 A HN 0.364 nan 8.150 nan 0.000 0.489 33 K N 0.912 121.328 120.400 0.027 0.000 2.297 33 K HA 0.463 4.785 4.320 0.002 0.000 0.286 33 K C -1.096 175.515 176.600 0.018 0.000 1.053 33 K CA -0.190 56.117 56.287 0.033 0.000 0.940 33 K CB 1.270 33.782 32.500 0.019 0.000 1.019 33 K HN 0.375 nan 8.250 nan 0.000 0.475 34 V N 3.701 123.636 119.914 0.035 0.000 2.448 34 V HA 0.222 4.343 4.120 0.002 0.000 0.295 34 V C -0.320 175.769 176.094 -0.008 0.000 1.025 34 V CA -1.034 61.269 62.300 0.005 0.000 0.859 34 V CB 1.773 33.608 31.823 0.020 0.000 0.988 34 V HN 0.436 nan 8.190 nan 0.000 0.431 35 V N 4.291 124.190 119.914 -0.025 0.000 2.350 35 V HA 0.658 4.779 4.120 0.002 0.000 0.276 35 V C 0.547 176.620 176.094 -0.035 0.000 1.028 35 V CA -0.368 61.915 62.300 -0.029 0.000 0.860 35 V CB 1.376 33.179 31.823 -0.033 0.000 0.990 35 V HN 0.977 nan 8.190 nan 0.000 0.453 36 A N 5.669 128.468 122.820 -0.034 0.000 2.249 36 A HA 0.755 5.077 4.320 0.002 0.000 0.314 36 A C -0.533 177.029 177.584 -0.036 0.000 1.290 36 A CA -0.428 51.587 52.037 -0.037 0.000 0.893 36 A CB 0.835 19.811 19.000 -0.039 0.000 1.165 36 A HN 0.644 nan 8.150 nan 0.000 0.530 37 V N 2.591 122.482 119.914 -0.038 0.000 2.384 37 V HA 0.758 4.880 4.120 0.002 0.000 0.287 37 V C 0.368 176.442 176.094 -0.033 0.000 1.020 37 V CA -0.152 62.126 62.300 -0.037 0.000 0.850 37 V CB 1.224 33.022 31.823 -0.042 0.000 0.987 37 V HN 0.983 nan 8.190 nan 0.000 0.436 38 T N 3.064 117.600 114.554 -0.029 0.000 2.792 38 T HA 0.358 4.709 4.350 0.002 0.000 0.303 38 T C 0.621 175.308 174.700 -0.022 0.000 1.310 38 T CA -0.512 61.573 62.100 -0.026 0.000 1.007 38 T CB 2.281 71.134 68.868 -0.025 0.000 1.335 38 T HN 0.670 nan 8.240 nan 0.000 0.504 39 R N 0.346 120.835 120.500 -0.019 0.000 2.062 39 R HA 0.116 4.457 4.340 0.002 0.000 0.226 39 R C 0.229 176.521 176.300 -0.013 0.000 1.125 39 R CA 1.026 57.118 56.100 -0.014 0.000 0.966 39 R CB -0.158 30.135 30.300 -0.012 0.000 0.861 39 R HN 0.546 nan 8.270 nan 0.000 0.433 40 T N 1.279 115.824 114.554 -0.014 0.000 2.727 40 T HA 0.025 4.377 4.350 0.002 0.000 0.298 40 T C 0.516 175.207 174.700 -0.015 0.000 0.942 40 T CA -0.293 61.799 62.100 -0.013 0.000 0.997 40 T CB 1.216 70.076 68.868 -0.013 0.000 0.917 40 T HN 0.451 nan 8.240 nan 0.000 0.487 41 N N 2.924 121.616 118.700 -0.013 0.000 2.205 41 N HA -0.222 4.520 4.740 0.002 0.000 0.186 41 N C 1.879 177.380 175.510 -0.015 0.000 1.015 41 N CA 1.699 54.741 53.050 -0.014 0.000 0.862 41 N CB -0.160 38.320 38.487 -0.012 0.000 0.986 41 N HN 0.486 nan 8.380 nan 0.000 0.429 42 S N -0.655 115.037 115.700 -0.014 0.000 2.423 42 S HA -0.130 4.341 4.470 0.002 0.000 0.231 42 S C 1.257 175.847 174.600 -0.017 0.000 1.014 42 S CA 1.040 59.232 58.200 -0.014 0.000 0.965 42 S CB -0.233 62.960 63.200 -0.012 0.000 0.785 42 S HN 0.245 nan 8.310 nan 0.000 0.495 43 D N 1.817 122.206 120.400 -0.018 0.000 2.178 43 D HA 0.070 4.711 4.640 0.002 0.000 0.202 43 D C 1.858 178.143 176.300 -0.025 0.000 0.974 43 D CA 0.737 54.724 54.000 -0.021 0.000 0.841 43 D CB -0.284 40.503 40.800 -0.021 0.000 0.953 43 D HN 0.405 nan 8.370 nan 0.000 0.478 44 L N 0.166 121.373 121.223 -0.025 0.000 2.156 44 L HA -0.085 4.256 4.340 0.002 0.000 0.208 44 L C 2.431 179.283 176.870 -0.030 0.000 1.095 44 L CA 0.312 55.134 54.840 -0.029 0.000 0.770 44 L CB -0.140 41.903 42.059 -0.027 0.000 0.914 44 L HN -0.080 nan 8.230 nan 0.000 0.439 45 V N -0.121 119.778 119.914 -0.025 0.000 2.261 45 V HA -0.279 3.842 4.120 0.002 0.000 0.246 45 V C 2.697 178.775 176.094 -0.026 0.000 1.047 45 V CA 2.143 64.430 62.300 -0.023 0.000 1.015 45 V CB -0.638 31.174 31.823 -0.018 0.000 0.642 45 V HN 0.629 nan 8.190 nan 0.000 0.446 46 S N 0.286 115.971 115.700 -0.025 0.000 2.368 46 S HA -0.179 4.293 4.470 0.002 0.000 0.224 46 S C 1.978 176.556 174.600 -0.036 0.000 1.029 46 S CA 1.527 59.712 58.200 -0.026 0.000 0.988 46 S CB -0.669 62.519 63.200 -0.021 0.000 0.838 46 S HN 0.349 nan 8.310 nan 0.000 0.462 47 L N 2.285 123.483 121.223 -0.042 0.000 2.079 47 L HA 0.143 4.484 4.340 0.002 0.000 0.210 47 L C 2.668 179.489 176.870 -0.081 0.000 1.081 47 L CA 1.589 56.394 54.840 -0.058 0.000 0.752 47 L CB -1.305 40.720 42.059 -0.056 0.000 0.896 47 L HN 0.401 nan 8.230 nan 0.000 0.433 48 A N -1.025 121.754 122.820 -0.068 0.000 2.015 48 A HA -0.197 4.124 4.320 0.002 0.000 0.219 48 A C 2.287 179.830 177.584 -0.068 0.000 1.163 48 A CA 1.666 53.659 52.037 -0.073 0.000 0.646 48 A CB -0.404 18.567 19.000 -0.048 0.000 0.806 48 A HN 0.510 nan 8.150 nan 0.000 0.448 49 K N -0.205 120.165 120.400 -0.051 0.000 2.062 49 K HA -0.100 4.221 4.320 0.002 0.000 0.205 49 K C 1.893 178.466 176.600 -0.045 0.000 1.051 49 K CA 1.508 57.773 56.287 -0.037 0.000 0.941 49 K CB -0.147 32.338 32.500 -0.026 0.000 0.719 49 K HN 0.598 nan 8.250 nan 0.000 0.440 50 E N -0.179 119.986 120.200 -0.058 0.000 2.107 50 E HA -0.092 4.260 4.350 0.002 0.000 0.191 50 E C 0.211 176.742 176.600 -0.114 0.000 0.982 50 E CA 0.620 56.984 56.400 -0.060 0.000 0.809 50 E CB 0.153 29.822 29.700 -0.052 0.000 0.756 50 E HN 0.197 nan 8.360 nan 0.000 0.459 51 C N 2.810 121.976 119.300 -0.224 0.000 2.955 51 C HA 0.288 4.750 4.460 0.002 0.000 0.262 51 C C -2.404 172.338 174.990 -0.414 0.000 1.279 51 C CA -1.774 56.905 59.018 -0.565 0.000 1.615 51 C CB -0.335 26.952 27.740 -0.754 0.000 1.755 51 C HN 0.171 nan 8.230 nan 0.000 0.452 52 P HA 0.231 nan 4.420 nan 0.000 0.263 52 P C 0.908 178.232 177.300 0.040 0.000 1.195 52 P CA 1.619 64.699 63.100 -0.034 0.000 0.762 52 P CB 0.664 32.378 31.700 0.024 0.000 0.799 53 G N 3.112 111.922 108.800 0.018 0.000 2.253 53 G HA2 -0.192 3.770 3.960 0.002 0.000 0.209 53 G HA3 -0.192 3.770 3.960 0.002 0.000 0.209 53 G C 0.255 175.177 174.900 0.038 0.000 0.997 53 G CA 0.027 45.162 45.100 0.059 0.000 0.640 53 G HN 0.676 nan 8.290 nan 0.000 0.496 54 I N -0.442 120.117 120.570 -0.018 0.000 2.836 54 I HA 0.629 4.800 4.170 0.002 0.000 0.285 54 I C -0.010 176.096 176.117 -0.018 0.000 1.174 54 I CA -0.278 61.009 61.300 -0.022 0.000 1.405 54 I CB 0.598 38.554 38.000 -0.073 0.000 1.385 54 I HN 0.107 nan 8.210 nan 0.000 0.594 55 E N 6.212 126.404 120.200 -0.014 0.000 2.063 55 E HA 0.351 4.703 4.350 0.002 0.000 0.265 55 E C -2.384 174.202 176.600 -0.023 0.000 0.919 55 E CA -1.949 54.442 56.400 -0.016 0.000 0.756 55 E CB 0.911 30.604 29.700 -0.012 0.000 1.120 55 E HN 0.518 nan 8.360 nan 0.000 0.414 56 P HA 0.110 nan 4.420 nan 0.000 0.280 56 P C -0.599 176.686 177.300 -0.025 0.000 1.244 56 P CA -0.308 62.776 63.100 -0.027 0.000 0.784 56 P CB 1.294 32.978 31.700 -0.027 0.000 0.913 57 V N 3.972 123.870 119.914 -0.027 0.000 2.482 57 V HA 0.171 4.292 4.120 0.002 0.000 0.295 57 V C -0.023 176.055 176.094 -0.026 0.000 1.026 57 V CA -0.546 61.737 62.300 -0.027 0.000 0.856 57 V CB 1.933 33.737 31.823 -0.032 0.000 1.001 57 V HN 0.735 nan 8.190 nan 0.000 0.424 58 C N 7.667 126.953 119.300 -0.023 0.000 2.239 58 C HA 0.887 5.348 4.460 0.002 0.000 0.325 58 C C -0.231 174.747 174.990 -0.019 0.000 1.231 58 C CA -0.022 58.984 59.018 -0.020 0.000 1.652 58 C CB -0.790 26.940 27.740 -0.017 0.000 2.284 58 C HN 0.771 nan 8.230 nan 0.000 0.499 59 V N 4.537 124.439 119.914 -0.021 0.000 3.178 59 V HA 0.485 4.606 4.120 0.002 0.000 0.302 59 V C -0.993 175.091 176.094 -0.016 0.000 1.262 59 V CA -0.636 61.653 62.300 -0.019 0.000 1.030 59 V CB 1.891 33.697 31.823 -0.028 0.000 1.074 59 V HN 0.710 nan 8.190 nan 0.000 0.438 60 D N 1.491 121.886 120.400 -0.008 0.000 2.396 60 D HA 0.381 5.023 4.640 0.002 0.000 0.225 60 D C 0.843 177.142 176.300 -0.002 0.000 1.121 60 D CA -0.178 53.820 54.000 -0.002 0.000 0.853 60 D CB 1.574 42.379 40.800 0.007 0.000 1.043 60 D HN 0.567 nan 8.370 nan 0.000 0.500 61 L N 2.930 124.147 121.223 -0.009 0.000 2.450 61 L HA 0.001 4.342 4.340 0.002 0.000 0.224 61 L C 2.267 179.145 176.870 0.014 0.000 1.149 61 L CA 0.795 55.626 54.840 -0.014 0.000 0.816 61 L CB 0.044 42.088 42.059 -0.024 0.000 0.932 61 L HN 0.458 nan 8.230 nan 0.000 0.449 62 G N -1.521 107.296 108.800 0.028 0.000 2.848 62 G HA2 -0.139 3.823 3.960 0.002 0.000 0.208 62 G HA3 -0.139 3.823 3.960 0.002 0.000 0.208 62 G C 0.204 175.155 174.900 0.085 0.000 1.152 62 G CA -0.050 45.084 45.100 0.056 0.000 0.789 62 G HN 0.178 nan 8.290 nan 0.000 0.531 63 D N -0.467 119.978 120.400 0.075 0.000 2.441 63 D HA 0.066 4.707 4.640 0.002 0.000 0.231 63 D C 0.677 177.059 176.300 0.135 0.000 1.073 63 D CA -1.029 53.032 54.000 0.102 0.000 0.850 63 D CB 0.420 41.258 40.800 0.062 0.000 1.062 63 D HN 0.101 nan 8.370 nan 0.000 0.524 64 W N 4.460 125.764 121.300 0.007 0.000 2.335 64 W HA -0.176 4.485 4.660 0.002 0.000 0.311 64 W C 0.781 177.303 176.519 0.006 0.000 1.213 64 W CA 1.202 58.551 57.345 0.007 0.000 1.274 64 W CB 0.194 29.656 29.460 0.004 0.000 1.148 64 W HN 0.487 nan 8.180 nan 0.000 0.498 65 D N 0.202 120.777 120.400 0.291 0.000 2.097 65 D HA -0.140 4.501 4.640 0.002 0.000 0.197 65 D C 2.274 178.612 176.300 0.062 0.000 0.984 65 D CA 1.807 55.913 54.000 0.178 0.000 0.826 65 D CB -0.694 40.195 40.800 0.149 0.000 0.973 65 D HN 0.158 nan 8.370 nan 0.000 0.460 66 A N 0.835 123.683 122.820 0.046 0.000 1.933 66 A HA -0.144 4.177 4.320 0.002 0.000 0.218 66 A C 2.406 179.973 177.584 -0.028 0.000 1.175 66 A CA 1.869 53.912 52.037 0.011 0.000 0.628 66 A CB -0.852 18.156 19.000 0.014 0.000 0.814 66 A HN 0.163 nan 8.150 nan 0.000 0.444 67 T N -0.622 113.897 114.554 -0.060 0.000 2.746 67 T HA -0.140 4.211 4.350 0.002 0.000 0.267 67 T C 1.850 176.461 174.700 -0.149 0.000 1.039 67 T CA 1.546 63.576 62.100 -0.117 0.000 1.142 67 T CB -0.189 68.574 68.868 -0.174 0.000 0.866 67 T HN 0.713 nan 8.240 nan 0.000 0.444 68 E N 0.848 120.942 120.200 -0.177 0.000 2.077 68 E HA -0.164 4.187 4.350 0.002 0.000 0.193 68 E C 2.107 178.664 176.600 -0.072 0.000 0.989 68 E CA 1.140 57.450 56.400 -0.151 0.000 0.800 68 E CB 0.058 29.692 29.700 -0.110 0.000 0.746 68 E HN 0.394 nan 8.360 nan 0.000 0.452 69 K N -0.159 120.216 120.400 -0.041 0.000 2.062 69 K HA -0.034 4.288 4.320 0.002 0.000 0.205 69 K C 2.087 178.668 176.600 -0.031 0.000 1.051 69 K CA 0.979 57.252 56.287 -0.023 0.000 0.941 69 K CB -0.050 32.446 32.500 -0.007 0.000 0.719 69 K HN 0.107 nan 8.250 nan 0.000 0.440 70 A N 0.678 123.475 122.820 -0.039 0.000 1.969 70 A HA -0.058 4.263 4.320 0.002 0.000 0.218 70 A C 1.774 179.331 177.584 -0.046 0.000 1.169 70 A CA 1.234 53.248 52.037 -0.038 0.000 0.635 70 A CB -0.201 18.775 19.000 -0.039 0.000 0.810 70 A HN 0.191 nan 8.150 nan 0.000 0.445 71 L N -1.835 119.351 121.223 -0.061 0.000 2.858 71 L HA 0.212 4.553 4.340 0.002 0.000 0.251 71 L C 2.259 179.093 176.870 -0.060 0.000 1.149 71 L CA 0.339 55.141 54.840 -0.064 0.000 0.955 71 L CB 0.099 42.109 42.059 -0.083 0.000 1.289 71 L HN 0.379 nan 8.230 nan 0.000 0.542 72 G N 0.376 109.143 108.800 -0.055 0.000 2.479 72 G HA2 -0.149 3.812 3.960 0.002 0.000 0.220 72 G HA3 -0.149 3.812 3.960 0.002 0.000 0.220 72 G C 1.157 176.037 174.900 -0.033 0.000 1.115 72 G CA 0.878 45.952 45.100 -0.044 0.000 0.757 72 G HN 0.457 nan 8.290 nan 0.000 0.560 73 G N 0.255 109.037 108.800 -0.030 0.000 4.250 73 G HA2 0.346 4.307 3.960 0.002 0.000 0.295 73 G HA3 0.346 4.307 3.960 0.002 0.000 0.295 73 G C 1.004 175.889 174.900 -0.024 0.000 1.081 73 G CA 0.175 45.261 45.100 -0.023 0.000 0.854 73 G HN 0.322 nan 8.290 nan 0.000 0.524 74 I N -1.355 119.197 120.570 -0.030 0.000 2.830 74 I HA 0.394 4.565 4.170 0.002 0.000 0.263 74 I C 1.377 177.480 176.117 -0.024 0.000 1.230 74 I CA -0.051 61.232 61.300 -0.028 0.000 1.480 74 I CB -0.895 37.085 38.000 -0.034 0.000 1.095 74 I HN 0.367 nan 8.210 nan 0.000 0.455 75 G N 0.918 109.703 108.800 -0.024 0.000 2.627 75 G HA2 -0.119 3.842 3.960 0.002 0.000 0.214 75 G HA3 -0.119 3.842 3.960 0.002 0.000 0.214 75 G C -2.699 172.187 174.900 -0.023 0.000 1.331 75 G CA -0.483 44.605 45.100 -0.021 0.000 0.891 75 G HN 0.361 nan 8.290 nan 0.000 0.539 76 P HA 0.425 nan 4.420 nan 0.000 0.263 76 P C -0.415 176.871 177.300 -0.023 0.000 1.195 76 P CA 0.213 63.301 63.100 -0.020 0.000 0.762 76 P CB 1.139 32.831 31.700 -0.013 0.000 0.799 77 V N 4.094 123.991 119.914 -0.029 0.000 2.531 77 V HA 0.185 4.306 4.120 0.002 0.000 0.301 77 V C 0.677 176.751 176.094 -0.034 0.000 1.034 77 V CA -0.213 62.066 62.300 -0.035 0.000 0.865 77 V CB 1.953 33.750 31.823 -0.044 0.000 0.995 77 V HN 0.499 nan 8.190 nan 0.000 0.424 78 D N 3.383 123.762 120.400 -0.034 0.000 2.380 78 D HA 0.253 4.894 4.640 0.002 0.000 0.212 78 D C 0.077 176.352 176.300 -0.042 0.000 1.021 78 D CA 0.726 54.710 54.000 -0.028 0.000 0.884 78 D CB 1.284 42.077 40.800 -0.011 0.000 1.001 78 D HN 0.308 nan 8.370 nan 0.000 0.506 79 L N 1.192 122.375 121.223 -0.068 0.000 2.408 79 L HA 0.483 4.824 4.340 0.002 0.000 0.268 79 L C -0.942 175.872 176.870 -0.094 0.000 0.986 79 L CA -0.550 54.233 54.840 -0.095 0.000 0.820 79 L CB 3.243 45.201 42.059 -0.169 0.000 1.303 79 L HN -0.177 nan 8.230 nan 0.000 0.411 80 L N 3.297 124.469 121.223 -0.085 0.000 2.410 80 L HA 0.676 5.017 4.340 0.002 0.000 0.270 80 L C -1.412 175.413 176.870 -0.075 0.000 0.983 80 L CA -0.685 54.109 54.840 -0.077 0.000 0.822 80 L CB 2.405 44.425 42.059 -0.066 0.000 1.285 80 L HN 0.345 nan 8.230 nan 0.000 0.409 81 V N 4.211 124.082 119.914 -0.072 0.000 2.349 81 V HA 0.339 4.460 4.120 0.002 0.000 0.284 81 V C -0.170 175.891 176.094 -0.054 0.000 1.014 81 V CA -0.819 61.444 62.300 -0.062 0.000 0.826 81 V CB 1.428 33.213 31.823 -0.063 0.000 1.009 81 V HN 0.647 nan 8.190 nan 0.000 0.431 82 N N 4.658 123.326 118.700 -0.052 0.000 2.482 82 N HA 0.144 4.885 4.740 0.002 0.000 0.242 82 N C 0.730 176.213 175.510 -0.045 0.000 1.100 82 N CA 0.057 53.077 53.050 -0.050 0.000 0.946 82 N CB 0.891 39.346 38.487 -0.054 0.000 1.227 82 N HN 0.722 nan 8.380 nan 0.000 0.508 83 N N 1.338 120.014 118.700 -0.040 0.000 2.397 83 N HA 0.008 4.749 4.740 0.002 0.000 0.190 83 N C 0.031 175.524 175.510 -0.029 0.000 1.099 83 N CA -0.138 52.892 53.050 -0.033 0.000 0.876 83 N CB 0.554 39.024 38.487 -0.030 0.000 1.143 83 N HN 0.346 nan 8.380 nan 0.000 0.468 84 A N 1.196 123.998 122.820 -0.030 0.000 2.546 84 A HA 0.525 4.847 4.320 0.002 0.000 0.243 84 A C 0.053 177.623 177.584 -0.024 0.000 1.063 84 A CA 0.404 52.426 52.037 -0.025 0.000 0.757 84 A CB 0.014 18.999 19.000 -0.026 0.000 0.991 84 A HN 0.465 nan 8.150 nan 0.000 0.503 85 A N 1.802 124.616 122.820 -0.010 0.000 2.608 85 A HA 0.664 4.986 4.320 0.002 0.000 0.292 85 A C -0.866 176.733 177.584 0.024 0.000 1.066 85 A CA -0.146 51.894 52.037 0.005 0.000 0.676 85 A CB 0.719 19.739 19.000 0.034 0.000 1.277 85 A HN 2.158 nan 8.150 nan 0.000 0.413 86 L N -0.634 120.612 121.223 0.038 0.000 2.388 86 L HA 0.983 5.324 4.340 0.002 0.000 0.264 86 L C -1.363 175.533 176.870 0.044 0.000 0.998 86 L CA -1.071 53.779 54.840 0.018 0.000 0.817 86 L CB 1.926 43.985 42.059 -0.001 0.000 1.338 86 L HN 0.827 nan 8.230 nan 0.000 0.414 87 V N 4.449 124.332 119.914 -0.053 0.000 2.409 87 V HA 0.558 4.680 4.120 0.002 0.000 0.291 87 V C -0.428 175.619 176.094 -0.078 0.000 1.020 87 V CA -0.288 61.935 62.300 -0.129 0.000 0.848 87 V CB 1.579 33.134 31.823 -0.448 0.000 0.990 87 V HN 0.720 nan 8.190 nan 0.000 0.430 88 I N 7.829 128.384 120.570 -0.025 0.000 2.405 88 I HA 0.380 4.551 4.170 0.002 0.000 0.280 88 I C 0.009 176.128 176.117 0.003 0.000 1.027 88 I CA -0.295 61.002 61.300 -0.005 0.000 1.161 88 I CB 1.554 39.570 38.000 0.026 0.000 1.300 88 I HN 0.485 nan 8.210 nan 0.000 0.463 89 M N 6.626 126.216 119.600 -0.018 0.000 2.194 89 M HA 0.291 4.772 4.480 0.002 0.000 0.347 89 M C -0.514 175.798 176.300 0.020 0.000 1.439 89 M CA 0.541 55.839 55.300 -0.003 0.000 1.131 89 M CB 0.246 32.832 32.600 -0.023 0.000 1.733 89 M HN 0.507 nan 8.290 nan 0.000 0.467 90 Q N 3.596 123.424 119.800 0.046 0.000 2.320 90 Q HA 0.449 4.790 4.340 0.002 0.000 0.272 90 Q C -2.613 173.431 176.000 0.073 0.000 1.023 90 Q CA -1.965 53.867 55.803 0.047 0.000 0.855 90 Q CB 2.557 31.325 28.738 0.049 0.000 1.367 90 Q HN 0.334 nan 8.270 nan 0.000 0.406 91 P HA -0.018 nan 4.420 nan 0.000 0.270 91 P C -0.005 177.377 177.300 0.137 0.000 1.223 91 P CA -0.218 62.939 63.100 0.094 0.000 0.785 91 P CB 0.452 32.188 31.700 0.060 0.000 0.923 92 F N 2.240 122.218 119.950 0.046 0.000 2.087 92 F HA -0.222 4.307 4.527 0.003 0.000 0.299 92 F C 1.610 177.436 175.800 0.043 0.000 1.100 92 F CA 1.799 59.832 58.000 0.055 0.000 1.226 92 F CB -0.819 38.213 39.000 0.053 0.000 0.983 92 F HN 0.153 nan 8.300 nan 0.000 0.479 93 L N -0.284 120.882 121.223 -0.096 0.000 2.456 93 L HA -0.121 4.221 4.340 0.002 0.000 0.224 93 L C 1.304 178.073 176.870 -0.169 0.000 1.148 93 L CA 1.113 55.828 54.840 -0.210 0.000 0.825 93 L CB -0.565 41.473 42.059 -0.035 0.000 0.937 93 L HN 0.249 nan 8.230 nan 0.000 0.450 94 E N -0.920 119.217 120.200 -0.105 0.000 2.548 94 E HA 0.124 4.475 4.350 0.002 0.000 0.206 94 E C -0.082 176.487 176.600 -0.052 0.000 1.005 94 E CA -0.270 56.092 56.400 -0.064 0.000 0.951 94 E CB 0.956 30.643 29.700 -0.021 0.000 1.035 94 E HN 0.089 nan 8.360 nan 0.000 0.470 95 V N 2.693 122.557 119.914 -0.083 0.000 2.572 95 V HA 0.025 4.147 4.120 0.002 0.000 0.291 95 V C 0.767 176.849 176.094 -0.020 0.000 1.039 95 V CA 0.198 62.490 62.300 -0.014 0.000 1.055 95 V CB 0.811 32.649 31.823 0.026 0.000 0.969 95 V HN 0.259 nan 8.190 nan 0.000 0.482 96 T N 1.716 116.288 114.554 0.031 0.000 2.944 96 T HA 0.358 4.709 4.350 0.002 0.000 0.284 96 T C 0.943 175.684 174.700 0.068 0.000 1.010 96 T CA -0.754 61.361 62.100 0.024 0.000 1.025 96 T CB 1.647 70.531 68.868 0.027 0.000 1.079 96 T HN 0.582 nan 8.240 nan 0.000 0.516 97 K N 0.289 120.709 120.400 0.034 0.000 2.063 97 K HA -0.196 4.125 4.320 0.002 0.000 0.208 97 K C 2.119 178.802 176.600 0.138 0.000 1.048 97 K CA 1.655 57.972 56.287 0.050 0.000 0.928 97 K CB -0.171 32.328 32.500 -0.001 0.000 0.713 97 K HN 0.814 nan 8.250 nan 0.000 0.442 98 E N 0.900 121.158 120.200 0.098 0.000 2.058 98 E HA -0.210 4.141 4.350 0.002 0.000 0.194 98 E C 1.740 178.416 176.600 0.127 0.000 0.997 98 E CA 1.507 57.966 56.400 0.099 0.000 0.801 98 E CB -0.229 29.507 29.700 0.059 0.000 0.746 98 E HN 0.360 nan 8.360 nan 0.000 0.450 99 A N 0.700 123.598 122.820 0.129 0.000 1.902 99 A HA -0.148 4.173 4.320 0.002 0.000 0.217 99 A C 2.142 179.839 177.584 0.188 0.000 1.181 99 A CA 1.413 53.527 52.037 0.129 0.000 0.623 99 A CB -1.032 18.037 19.000 0.115 0.000 0.818 99 A HN 0.458 nan 8.150 nan 0.000 0.443 100 F N 1.371 121.392 119.950 0.118 0.000 2.051 100 F HA -0.210 4.318 4.527 0.002 0.000 0.296 100 F C 1.882 177.826 175.800 0.241 0.000 1.122 100 F CA 2.282 60.403 58.000 0.202 0.000 1.201 100 F CB -0.300 38.770 39.000 0.116 0.000 0.978 100 F HN 0.244 nan 8.300 nan 0.000 0.472 101 D N 0.019 120.660 120.400 0.402 0.000 2.104 101 D HA -0.214 4.428 4.640 0.002 0.000 0.194 101 D C 2.292 178.674 176.300 0.136 0.000 0.994 101 D CA 1.466 55.623 54.000 0.263 0.000 0.830 101 D CB -0.480 40.443 40.800 0.205 0.000 0.959 101 D HN 0.129 nan 8.370 nan 0.000 0.452 102 R N 0.899 121.462 120.500 0.105 0.000 2.073 102 R HA -0.020 4.321 4.340 0.002 0.000 0.234 102 R C 2.215 178.526 176.300 0.018 0.000 1.134 102 R CA 1.533 57.669 56.100 0.060 0.000 0.952 102 R CB -0.731 29.600 30.300 0.051 0.000 0.850 102 R HN -0.010 nan 8.270 nan 0.000 0.433 103 S N -0.177 115.517 115.700 -0.011 0.000 2.370 103 S HA -0.104 4.367 4.470 0.002 0.000 0.226 103 S C 1.707 176.150 174.600 -0.262 0.000 1.033 103 S CA 1.493 59.619 58.200 -0.124 0.000 1.011 103 S CB -0.386 62.724 63.200 -0.150 0.000 0.852 103 S HN 0.278 nan 8.310 nan 0.000 0.457 104 F N 1.772 121.570 119.950 -0.252 0.000 2.325 104 F HA 0.006 4.534 4.527 0.002 0.000 0.299 104 F C 2.664 178.410 175.800 -0.091 0.000 1.090 104 F CA 0.638 58.496 58.000 -0.236 0.000 1.392 104 F CB -0.435 38.317 39.000 -0.413 0.000 1.053 104 F HN 0.092 nan 8.300 nan 0.000 0.521 105 S N -0.313 115.441 115.700 0.090 0.000 2.355 105 S HA -0.118 4.353 4.470 0.002 0.000 0.222 105 S C 2.242 176.880 174.600 0.064 0.000 1.031 105 S CA 1.300 59.558 58.200 0.097 0.000 0.993 105 S CB -0.443 62.814 63.200 0.094 0.000 0.859 105 S HN 0.098 nan 8.310 nan 0.000 0.453 106 V N 2.938 122.863 119.914 0.017 0.000 2.273 106 V HA -0.089 4.032 4.120 0.002 0.000 0.242 106 V C 1.888 177.962 176.094 -0.033 0.000 1.035 106 V CA 1.532 63.830 62.300 -0.003 0.000 1.013 106 V CB -0.838 30.978 31.823 -0.011 0.000 0.652 106 V HN 0.375 nan 8.190 nan 0.000 0.452 107 N N -0.302 118.340 118.700 -0.096 0.000 2.381 107 N HA -0.072 4.670 4.740 0.002 0.000 0.182 107 N C 1.309 176.744 175.510 -0.125 0.000 1.025 107 N CA 1.116 54.076 53.050 -0.150 0.000 0.888 107 N CB 0.060 38.379 38.487 -0.280 0.000 0.965 107 N HN 0.415 nan 8.380 nan 0.000 0.438 108 L N -0.933 120.253 121.223 -0.061 0.000 2.688 108 L HA 0.296 4.638 4.340 0.002 0.000 0.216 108 L C 1.922 178.948 176.870 0.260 0.000 1.036 108 L CA 0.301 55.190 54.840 0.082 0.000 0.906 108 L CB -0.117 41.992 42.059 0.084 0.000 1.501 108 L HN -0.213 nan 8.230 nan 0.000 0.489 109 R N -0.299 120.322 120.500 0.202 0.000 2.096 109 R HA -0.140 4.202 4.340 0.002 0.000 0.235 109 R C 2.241 178.709 176.300 0.280 0.000 1.127 109 R CA 1.722 57.970 56.100 0.247 0.000 0.968 109 R CB -0.128 30.298 30.300 0.210 0.000 0.861 109 R HN 0.603 nan 8.270 nan 0.000 0.440 110 S N -0.553 115.240 115.700 0.154 0.000 2.402 110 S HA -0.077 4.395 4.470 0.002 0.000 0.229 110 S C 1.972 176.601 174.600 0.049 0.000 1.021 110 S CA 1.249 59.482 58.200 0.054 0.000 0.974 110 S CB -0.302 62.906 63.200 0.012 0.000 0.800 110 S HN 0.147 nan 8.310 nan 0.000 0.484 111 V N 0.679 120.651 119.914 0.097 0.000 2.427 111 V HA -0.062 4.059 4.120 0.002 0.000 0.248 111 V C 2.184 178.315 176.094 0.061 0.000 1.051 111 V CA 1.685 64.011 62.300 0.044 0.000 1.048 111 V CB -1.047 30.783 31.823 0.012 0.000 0.666 111 V HN 0.414 nan 8.190 nan 0.000 0.456 112 F N 0.319 120.284 119.950 0.024 0.000 2.060 112 F HA -0.200 4.328 4.527 0.002 0.000 0.295 112 F C 2.690 178.490 175.800 0.001 0.000 1.120 112 F CA 2.290 60.325 58.000 0.059 0.000 1.205 112 F CB -0.560 38.538 39.000 0.165 0.000 0.986 112 F HN 0.088 nan 8.300 nan 0.000 0.470 113 Q N 0.324 120.196 119.800 0.120 0.000 2.002 113 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 113 Q C 2.160 178.041 176.000 -0.199 0.000 0.988 113 Q CA 2.473 58.117 55.803 -0.265 0.000 0.843 113 Q CB -0.325 27.882 28.738 -0.885 0.000 0.908 113 Q HN 0.264 nan 8.270 nan 0.000 0.420 114 V N 0.569 120.391 119.914 -0.153 0.000 2.407 114 V HA -0.229 3.893 4.120 0.002 0.000 0.248 114 V C 2.332 178.374 176.094 -0.086 0.000 1.055 114 V CA 1.910 64.136 62.300 -0.124 0.000 1.049 114 V CB -0.594 31.169 31.823 -0.100 0.000 0.662 114 V HN 0.331 nan 8.190 nan 0.000 0.455 115 S N -0.681 114.979 115.700 -0.066 0.000 2.382 115 S HA -0.239 4.232 4.470 0.002 0.000 0.228 115 S C 2.002 176.572 174.600 -0.051 0.000 1.027 115 S CA 1.395 59.556 58.200 -0.065 0.000 0.991 115 S CB -0.271 62.878 63.200 -0.085 0.000 0.823 115 S HN 0.663 nan 8.310 nan 0.000 0.469 116 Q N 0.570 120.353 119.800 -0.028 0.000 2.050 116 Q HA -0.026 4.315 4.340 0.002 0.000 0.202 116 Q C 2.279 178.260 176.000 -0.032 0.000 0.980 116 Q CA 1.268 57.067 55.803 -0.006 0.000 0.840 116 Q CB -0.278 28.489 28.738 0.049 0.000 0.898 116 Q HN 0.536 nan 8.270 nan 0.000 0.424 117 M N -0.179 119.387 119.600 -0.057 0.000 2.080 117 M HA -0.184 4.298 4.480 0.002 0.000 0.260 117 M C 2.259 178.525 176.300 -0.056 0.000 1.068 117 M CA 1.241 56.503 55.300 -0.063 0.000 1.109 117 M CB -0.305 32.240 32.600 -0.091 0.000 1.342 117 M HN 0.086 nan 8.290 nan 0.000 0.405 118 V N 0.231 120.110 119.914 -0.059 0.000 2.379 118 V HA -0.190 3.931 4.120 0.002 0.000 0.245 118 V C 2.621 178.684 176.094 -0.052 0.000 1.044 118 V CA 1.846 64.113 62.300 -0.055 0.000 1.036 118 V CB -1.099 30.690 31.823 -0.057 0.000 0.664 118 V HN 0.502 nan 8.190 nan 0.000 0.453 119 A N -0.147 122.641 122.820 -0.054 0.000 1.933 119 A HA -0.199 4.123 4.320 0.002 0.000 0.218 119 A C 2.381 179.917 177.584 -0.080 0.000 1.175 119 A CA 1.549 53.549 52.037 -0.062 0.000 0.628 119 A CB -0.466 18.499 19.000 -0.058 0.000 0.814 119 A HN 0.469 nan 8.150 nan 0.000 0.444 120 R N -0.549 119.910 120.500 -0.068 0.000 2.083 120 R HA -0.194 4.147 4.340 0.002 0.000 0.237 120 R C 2.050 178.312 176.300 -0.064 0.000 1.137 120 R CA 1.813 57.870 56.100 -0.070 0.000 0.951 120 R CB -0.520 29.753 30.300 -0.045 0.000 0.851 120 R HN 0.725 nan 8.270 nan 0.000 0.434 121 D N 0.325 120.695 120.400 -0.051 0.000 2.092 121 D HA -0.174 4.467 4.640 0.002 0.000 0.193 121 D C 1.979 178.255 176.300 -0.041 0.000 0.994 121 D CA 1.565 55.540 54.000 -0.041 0.000 0.828 121 D CB 0.036 40.813 40.800 -0.037 0.000 0.963 121 D HN 0.079 nan 8.370 nan 0.000 0.450 122 M N -0.231 119.343 119.600 -0.045 0.000 2.080 122 M HA -0.134 4.348 4.480 0.002 0.000 0.260 122 M C 2.349 178.625 176.300 -0.041 0.000 1.068 122 M CA 1.326 56.604 55.300 -0.036 0.000 1.109 122 M CB -0.340 32.239 32.600 -0.034 0.000 1.342 122 M HN 0.166 nan 8.290 nan 0.000 0.405 123 I N 0.229 120.752 120.570 -0.079 0.000 2.179 123 I HA -0.325 3.847 4.170 0.002 0.000 0.242 123 I C 1.865 177.945 176.117 -0.062 0.000 1.088 123 I CA 1.632 62.865 61.300 -0.111 0.000 1.357 123 I CB -0.684 37.159 38.000 -0.261 0.000 1.051 123 I HN 0.425 nan 8.210 nan 0.000 0.409 124 N N 0.557 119.224 118.700 -0.056 0.000 2.120 124 N HA -0.160 4.581 4.740 0.002 0.000 0.188 124 N C 1.758 177.257 175.510 -0.018 0.000 1.024 124 N CA 0.893 53.923 53.050 -0.033 0.000 0.852 124 N CB -0.068 38.401 38.487 -0.030 0.000 1.003 124 N HN 0.286 nan 8.380 nan 0.000 0.424 125 R N 0.157 120.647 120.500 -0.018 0.000 2.299 125 R HA 0.082 4.424 4.340 0.002 0.000 0.197 125 R C 0.791 177.090 176.300 -0.002 0.000 0.971 125 R CA 0.377 56.472 56.100 -0.009 0.000 1.030 125 R CB 0.213 30.507 30.300 -0.010 0.000 0.932 125 R HN 0.186 nan 8.270 nan 0.000 0.477 126 G N 1.444 110.244 108.800 -0.000 0.000 2.295 126 G HA2 -0.249 3.713 3.960 0.002 0.000 0.287 126 G HA3 -0.249 3.713 3.960 0.002 0.000 0.287 126 G C 0.064 174.972 174.900 0.014 0.000 1.055 126 G CA 0.419 45.526 45.100 0.013 0.000 0.922 126 G HN 0.281 nan 8.290 nan 0.000 0.503 127 V N -3.048 116.871 119.914 0.009 0.000 2.815 127 V HA 0.970 5.092 4.120 0.002 0.000 0.314 127 V C -1.447 174.655 176.094 0.013 0.000 1.064 127 V CA -2.220 60.085 62.300 0.009 0.000 0.952 127 V CB 2.124 33.949 31.823 0.003 0.000 1.020 127 V HN 0.162 nan 8.190 nan 0.000 0.439 128 P HA 0.607 nan 4.420 nan 0.000 0.275 128 P C -0.137 177.167 177.300 0.007 0.000 1.266 128 P CA 0.111 63.219 63.100 0.014 0.000 0.793 128 P CB 1.238 32.944 31.700 0.010 0.000 1.074 129 G N -1.553 107.248 108.800 0.003 0.000 2.677 129 G HA2 0.491 4.452 3.960 0.002 0.000 0.291 129 G HA3 0.491 4.452 3.960 0.002 0.000 0.291 129 G C -1.805 173.087 174.900 -0.013 0.000 1.435 129 G CA -0.389 44.706 45.100 -0.008 0.000 0.826 129 G HN 0.527 nan 8.290 nan 0.000 0.491 130 S N -0.409 115.276 115.700 -0.024 0.000 2.619 130 S HA 0.694 5.165 4.470 0.002 0.000 0.280 130 S C -0.941 173.633 174.600 -0.043 0.000 1.150 130 S CA -0.607 57.574 58.200 -0.031 0.000 0.978 130 S CB 0.637 63.820 63.200 -0.029 0.000 1.041 130 S HN 0.520 nan 8.310 nan 0.000 0.485 131 I N 4.217 124.761 120.570 -0.042 0.000 2.433 131 I HA 0.530 4.701 4.170 0.002 0.000 0.292 131 I C -0.854 175.237 176.117 -0.044 0.000 1.001 131 I CA -0.949 60.322 61.300 -0.049 0.000 1.119 131 I CB 2.130 40.099 38.000 -0.051 0.000 1.289 131 I HN 0.289 nan 8.210 nan 0.000 0.438 132 V N 5.717 125.604 119.914 -0.045 0.000 2.409 132 V HA 0.382 4.504 4.120 0.002 0.000 0.291 132 V C -0.431 175.641 176.094 -0.038 0.000 1.020 132 V CA -0.769 61.512 62.300 -0.033 0.000 0.848 132 V CB 1.738 33.547 31.823 -0.024 0.000 0.990 132 V HN 0.619 nan 8.190 nan 0.000 0.430 133 N N 3.367 122.045 118.700 -0.036 0.000 2.425 133 N HA 0.390 5.131 4.740 0.002 0.000 0.268 133 N C -0.517 174.972 175.510 -0.035 0.000 0.991 133 N CA -0.343 52.680 53.050 -0.046 0.000 0.931 133 N CB 2.150 40.602 38.487 -0.059 0.000 1.130 133 N HN 0.382 nan 8.380 nan 0.000 0.493 134 V N 1.613 121.504 119.914 -0.038 0.000 2.372 134 V HA 0.149 4.270 4.120 0.002 0.000 0.261 134 V C 1.041 177.106 176.094 -0.050 0.000 1.055 134 V CA -0.055 62.228 62.300 -0.029 0.000 0.930 134 V CB 0.424 32.234 31.823 -0.022 0.000 1.031 134 V HN 0.639 nan 8.190 nan 0.000 0.479 135 S N 3.651 119.324 115.700 -0.045 0.000 2.430 135 S HA 0.739 5.210 4.470 0.002 0.000 0.246 135 S C 0.196 174.761 174.600 -0.058 0.000 1.155 135 S CA 0.132 58.283 58.200 -0.082 0.000 1.054 135 S CB 1.570 64.728 63.200 -0.070 0.000 1.154 135 S HN 0.795 nan 8.310 nan 0.000 0.482 136 S N -1.064 114.602 115.700 -0.058 0.000 2.588 136 S HA 0.304 4.775 4.470 0.002 0.000 0.269 136 S C 0.529 175.146 174.600 0.030 0.000 1.157 136 S CA -0.147 58.050 58.200 -0.006 0.000 0.824 136 S CB 0.916 64.122 63.200 0.009 0.000 1.126 136 S HN 0.751 nan 8.310 nan 0.000 0.464 137 M N 2.196 121.843 119.600 0.077 0.000 2.460 137 M HA 0.111 4.592 4.480 0.002 0.000 0.263 137 M C 1.397 177.782 176.300 0.141 0.000 1.071 137 M CA 1.895 57.294 55.300 0.165 0.000 1.096 137 M CB -0.808 31.886 32.600 0.156 0.000 1.408 137 M HN 0.457 nan 8.290 nan 0.000 0.463 138 V N -1.606 118.348 119.914 0.067 0.000 3.541 138 V HA 0.234 4.355 4.120 0.002 0.000 0.272 138 V C 2.089 178.167 176.094 -0.027 0.000 1.215 138 V CA 0.909 63.253 62.300 0.073 0.000 1.176 138 V CB -1.656 30.233 31.823 0.109 0.000 0.854 138 V HN 0.472 nan 8.190 nan 0.000 0.496 139 A N -0.252 122.477 122.820 -0.152 0.000 2.123 139 A HA 0.087 4.409 4.320 0.002 0.000 0.214 139 A C 1.795 179.122 177.584 -0.428 0.000 1.152 139 A CA 1.457 53.291 52.037 -0.339 0.000 0.728 139 A CB -0.499 18.200 19.000 -0.502 0.000 0.814 139 A HN 0.777 nan 8.150 nan 0.000 0.464 140 H N -2.055 117.051 119.070 0.059 0.000 2.735 140 H HA 0.301 4.858 4.556 0.002 0.000 0.250 140 H C 0.320 175.709 175.328 0.101 0.000 0.948 140 H CA 0.504 56.596 56.048 0.073 0.000 1.137 140 H CB 0.678 30.484 29.762 0.074 0.000 1.440 140 H HN 0.335 nan 8.280 nan 0.000 0.444 141 V N 0.364 120.425 119.914 0.245 0.000 2.715 141 V HA 0.536 4.657 4.120 0.002 0.000 0.310 141 V C 0.533 176.767 176.094 0.232 0.000 1.054 141 V CA -0.872 61.578 62.300 0.249 0.000 0.928 141 V CB 1.793 33.836 31.823 0.366 0.000 1.007 141 V HN 0.329 nan 8.190 nan 0.000 0.437 142 T N 0.535 115.219 114.554 0.217 0.000 2.828 142 T HA 0.659 5.010 4.350 0.002 0.000 0.290 142 T C -0.818 174.068 174.700 0.310 0.000 1.019 142 T CA -0.062 62.167 62.100 0.216 0.000 1.031 142 T CB 1.005 69.960 68.868 0.145 0.000 1.001 142 T HN 1.030 nan 8.240 nan 0.000 0.531 143 F N 1.253 121.272 119.950 0.115 0.000 2.622 143 F HA 0.495 5.023 4.527 0.002 0.000 0.318 143 F C -2.742 173.105 175.800 0.079 0.000 1.135 143 F CA -2.177 55.899 58.000 0.127 0.000 1.015 143 F CB 1.748 40.810 39.000 0.104 0.000 1.275 143 F HN 0.472 nan 8.300 nan 0.000 0.457 144 P HA 0.287 nan 4.420 nan 0.000 0.268 144 P C -0.615 176.740 177.300 0.092 0.000 1.205 144 P CA 0.577 63.658 63.100 -0.031 0.000 0.771 144 P CB 0.315 31.830 31.700 -0.309 0.000 0.858 145 N N -0.175 118.571 118.700 0.077 0.000 2.863 145 N HA -0.196 4.546 4.740 0.002 0.000 0.245 145 N C -0.182 175.399 175.510 0.118 0.000 1.001 145 N CA 0.202 53.301 53.050 0.082 0.000 0.901 145 N CB -1.244 37.257 38.487 0.024 0.000 1.124 145 N HN 0.204 nan 8.380 nan 0.000 0.582 146 L N 0.335 121.665 121.223 0.179 0.000 3.202 146 L HA 0.417 4.758 4.340 0.002 0.000 0.278 146 L C 1.279 178.274 176.870 0.208 0.000 1.268 146 L CA -0.004 54.938 54.840 0.169 0.000 1.034 146 L CB 0.189 42.334 42.059 0.145 0.000 1.407 146 L HN 0.282 nan 8.230 nan 0.000 0.581 147 I N -0.661 120.030 120.570 0.201 0.000 2.163 147 I HA -0.345 3.827 4.170 0.002 0.000 0.243 147 I C 2.004 178.251 176.117 0.218 0.000 1.085 147 I CA 1.722 63.148 61.300 0.209 0.000 1.347 147 I CB 0.330 38.483 38.000 0.254 0.000 1.044 147 I HN 0.347 nan 8.210 nan 0.000 0.408 148 T N -0.147 114.545 114.554 0.230 0.000 2.701 148 T HA -0.260 4.091 4.350 0.002 0.000 0.263 148 T C 1.653 176.398 174.700 0.074 0.000 1.040 148 T CA 1.854 64.085 62.100 0.219 0.000 1.147 148 T CB -0.666 68.330 68.868 0.214 0.000 0.865 148 T HN 0.521 nan 8.240 nan 0.000 0.426 149 Y N 2.091 122.356 120.300 -0.057 0.000 2.128 149 Y HA -0.197 4.354 4.550 0.002 0.000 0.284 149 Y C 2.668 178.488 175.900 -0.134 0.000 1.154 149 Y CA 1.534 59.550 58.100 -0.141 0.000 1.149 149 Y CB -0.534 37.855 38.460 -0.118 0.000 0.976 149 Y HN 0.095 nan 8.280 nan 0.000 0.505 150 S N -0.403 115.321 115.700 0.040 0.000 2.370 150 S HA -0.213 4.259 4.470 0.002 0.000 0.226 150 S C 2.121 176.667 174.600 -0.091 0.000 1.033 150 S CA 1.486 59.666 58.200 -0.032 0.000 1.011 150 S CB -0.491 62.767 63.200 0.097 0.000 0.852 150 S HN 0.550 nan 8.310 nan 0.000 0.457 151 S N 1.081 116.777 115.700 -0.006 0.000 2.402 151 S HA -0.112 4.359 4.470 0.002 0.000 0.229 151 S C 2.354 176.922 174.600 -0.053 0.000 1.021 151 S CA 1.546 59.793 58.200 0.079 0.000 0.974 151 S CB -0.644 62.739 63.200 0.304 0.000 0.800 151 S HN 0.880 nan 8.310 nan 0.000 0.484 152 T N 0.515 114.821 114.554 -0.413 0.000 2.821 152 T HA 0.016 4.367 4.350 0.002 0.000 0.267 152 T C 1.680 176.153 174.700 -0.378 0.000 1.046 152 T CA 0.742 62.444 62.100 -0.662 0.000 1.139 152 T CB -0.172 68.126 68.868 -0.949 0.000 0.871 152 T HN 0.108 nan 8.240 nan 0.000 0.454 153 K N 1.333 121.488 120.400 -0.409 0.000 2.155 153 K HA 0.160 4.481 4.320 0.002 0.000 0.203 153 K C 2.639 179.112 176.600 -0.212 0.000 1.052 153 K CA 1.221 57.307 56.287 -0.335 0.000 0.948 153 K CB -1.166 31.084 32.500 -0.416 0.000 0.728 153 K HN 0.546 nan 8.250 nan 0.000 0.448 154 G N 1.326 110.031 108.800 -0.157 0.000 2.418 154 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 154 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 154 G C 1.703 176.580 174.900 -0.038 0.000 1.158 154 G CA 1.102 46.144 45.100 -0.097 0.000 0.771 154 G HN 0.365 nan 8.290 nan 0.000 0.545 155 A N 0.396 123.220 122.820 0.008 0.000 1.930 155 A HA 0.066 4.387 4.320 0.002 0.000 0.217 155 A C 2.316 179.919 177.584 0.033 0.000 1.175 155 A CA 1.766 53.849 52.037 0.078 0.000 0.627 155 A CB -0.360 18.754 19.000 0.191 0.000 0.815 155 A HN 0.406 nan 8.150 nan 0.000 0.443 156 M N -0.408 119.170 119.600 -0.037 0.000 2.213 156 M HA -0.147 4.334 4.480 0.002 0.000 0.263 156 M C 1.991 178.258 176.300 -0.054 0.000 1.062 156 M CA 2.046 57.310 55.300 -0.060 0.000 1.105 156 M CB -0.352 32.183 32.600 -0.109 0.000 1.385 156 M HN 0.445 nan 8.290 nan 0.000 0.417 157 T N 0.775 115.295 114.554 -0.056 0.000 2.684 157 T HA -0.173 4.178 4.350 0.002 0.000 0.267 157 T C 1.738 176.437 174.700 -0.002 0.000 1.036 157 T CA 1.538 63.621 62.100 -0.028 0.000 1.148 157 T CB -0.137 68.707 68.868 -0.040 0.000 0.863 157 T HN 0.361 nan 8.240 nan 0.000 0.436 158 M N 0.548 120.153 119.600 0.008 0.000 2.254 158 M HA 0.150 4.631 4.480 0.002 0.000 0.265 158 M C 2.239 178.537 176.300 -0.002 0.000 1.066 158 M CA 0.819 56.131 55.300 0.019 0.000 1.123 158 M CB -1.189 31.437 32.600 0.043 0.000 1.388 158 M HN 0.234 nan 8.290 nan 0.000 0.425 159 L N -0.279 120.928 121.223 -0.025 0.000 2.017 159 L HA -0.230 4.111 4.340 0.002 0.000 0.208 159 L C 2.064 178.862 176.870 -0.120 0.000 1.073 159 L CA 1.577 56.347 54.840 -0.117 0.000 0.745 159 L CB -0.493 41.460 42.059 -0.176 0.000 0.894 159 L HN 0.266 nan 8.230 nan 0.000 0.432 160 T N -0.469 114.038 114.554 -0.078 0.000 2.708 160 T HA -0.259 4.092 4.350 0.002 0.000 0.266 160 T C 1.861 176.540 174.700 -0.036 0.000 1.037 160 T CA 1.692 63.757 62.100 -0.059 0.000 1.146 160 T CB -0.097 68.751 68.868 -0.033 0.000 0.865 160 T HN 0.261 nan 8.240 nan 0.000 0.435 161 K N 0.747 121.137 120.400 -0.017 0.000 2.026 161 K HA -0.011 4.310 4.320 0.002 0.000 0.208 161 K C 2.558 179.153 176.600 -0.008 0.000 1.048 161 K CA 1.185 57.471 56.287 -0.002 0.000 0.929 161 K CB -0.302 32.206 32.500 0.013 0.000 0.713 161 K HN 0.271 nan 8.250 nan 0.000 0.439 162 A N 0.933 123.744 122.820 -0.015 0.000 1.902 162 A HA -0.170 4.151 4.320 0.002 0.000 0.217 162 A C 2.106 179.675 177.584 -0.025 0.000 1.181 162 A CA 1.604 53.634 52.037 -0.012 0.000 0.623 162 A CB -0.437 18.560 19.000 -0.005 0.000 0.818 162 A HN 0.317 nan 8.150 nan 0.000 0.443 163 M N -0.669 118.898 119.600 -0.056 0.000 2.117 163 M HA -0.135 4.346 4.480 0.002 0.000 0.262 163 M C 2.531 178.816 176.300 -0.025 0.000 1.065 163 M CA 1.364 56.629 55.300 -0.058 0.000 1.114 163 M CB -0.369 32.171 32.600 -0.100 0.000 1.361 163 M HN 0.490 nan 8.290 nan 0.000 0.408 164 A N 0.174 122.981 122.820 -0.022 0.000 1.902 164 A HA -0.194 4.127 4.320 0.002 0.000 0.217 164 A C 2.209 179.792 177.584 -0.001 0.000 1.181 164 A CA 1.525 53.556 52.037 -0.009 0.000 0.623 164 A CB -0.670 18.326 19.000 -0.007 0.000 0.818 164 A HN 0.497 nan 8.150 nan 0.000 0.443 165 M N -0.030 119.570 119.600 -0.000 0.000 2.132 165 M HA -0.120 4.361 4.480 0.002 0.000 0.263 165 M C 1.679 177.984 176.300 0.007 0.000 1.065 165 M CA 2.010 57.312 55.300 0.003 0.000 1.122 165 M CB -0.822 31.782 32.600 0.006 0.000 1.365 165 M HN 0.564 nan 8.290 nan 0.000 0.411 166 E N -0.110 120.100 120.200 0.017 0.000 2.158 166 E HA -0.074 4.278 4.350 0.002 0.000 0.191 166 E C 1.966 178.612 176.600 0.078 0.000 0.982 166 E CA 0.927 57.350 56.400 0.039 0.000 0.823 166 E CB 0.055 29.781 29.700 0.043 0.000 0.766 166 E HN 0.512 nan 8.360 nan 0.000 0.468 167 L N -0.095 121.171 121.223 0.072 0.000 2.529 167 L HA 0.167 4.509 4.340 0.002 0.000 0.223 167 L C 2.332 179.252 176.870 0.085 0.000 1.113 167 L CA 0.162 55.080 54.840 0.129 0.000 0.861 167 L CB -0.100 42.001 42.059 0.070 0.000 1.012 167 L HN 0.152 nan 8.230 nan 0.000 0.461 168 G N 1.977 110.791 108.800 0.023 0.000 2.440 168 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 168 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 168 G C -0.357 174.520 174.900 -0.038 0.000 1.154 168 G CA 0.669 45.767 45.100 -0.003 0.000 0.767 168 G HN 0.313 nan 8.290 nan 0.000 0.552 169 P HA -0.066 nan 4.420 nan 0.000 0.225 169 P C 0.292 177.431 177.300 -0.268 0.000 1.148 169 P CA 1.018 63.996 63.100 -0.203 0.000 0.779 169 P CB -0.167 31.363 31.700 -0.282 0.000 0.780 170 H N -0.263 118.804 119.070 -0.005 0.000 2.517 170 H HA 0.242 4.799 4.556 0.003 0.000 0.282 170 H C 0.356 175.679 175.328 -0.008 0.000 1.023 170 H CA -0.176 55.869 56.048 -0.006 0.000 1.169 170 H CB -0.114 29.644 29.762 -0.006 0.000 1.454 170 H HN -0.061 nan 8.280 nan 0.000 0.556 171 K N 0.080 120.515 120.400 0.058 0.000 3.160 171 K HA -0.174 4.147 4.320 0.002 0.000 0.280 171 K C -0.798 175.822 176.600 0.033 0.000 1.154 171 K CA 0.514 56.821 56.287 0.033 0.000 0.822 171 K CB -1.740 30.777 32.500 0.028 0.000 1.239 171 K HN 0.371 nan 8.250 nan 0.000 0.489 172 I N 1.377 121.974 120.570 0.045 0.000 2.354 172 I HA 0.234 4.405 4.170 0.002 0.000 0.292 172 I C 0.471 176.593 176.117 0.009 0.000 0.989 172 I CA -0.680 60.635 61.300 0.025 0.000 1.188 172 I CB 1.329 39.347 38.000 0.031 0.000 1.342 172 I HN 0.043 nan 8.210 nan 0.000 0.457 173 R N 4.984 125.480 120.500 -0.006 0.000 2.474 173 R HA 0.734 5.075 4.340 0.002 0.000 0.295 173 R C -1.245 175.043 176.300 -0.019 0.000 0.980 173 R CA -0.774 55.318 56.100 -0.013 0.000 0.934 173 R CB 2.178 32.465 30.300 -0.022 0.000 1.101 173 R HN 0.333 nan 8.270 nan 0.000 0.469 174 V N 3.355 123.258 119.914 -0.019 0.000 2.577 174 V HA 0.423 4.544 4.120 0.002 0.000 0.303 174 V C -0.465 175.619 176.094 -0.017 0.000 1.042 174 V CA -0.901 61.383 62.300 -0.026 0.000 0.872 174 V CB 1.756 33.558 31.823 -0.036 0.000 0.998 174 V HN 0.813 nan 8.190 nan 0.000 0.423 175 N N 1.617 120.308 118.700 -0.014 0.000 2.647 175 N HA 0.662 5.403 4.740 0.002 0.000 0.266 175 N C -0.980 174.532 175.510 0.003 0.000 1.373 175 N CA -0.503 52.549 53.050 0.003 0.000 0.807 175 N CB 2.594 41.092 38.487 0.017 0.000 1.513 175 N HN 0.759 nan 8.380 nan 0.000 0.505 176 S N -0.892 114.820 115.700 0.021 0.000 2.599 176 S HA 0.725 5.196 4.470 0.002 0.000 0.294 176 S C -0.863 173.762 174.600 0.042 0.000 1.094 176 S CA -0.573 57.638 58.200 0.019 0.000 0.931 176 S CB 1.636 64.843 63.200 0.012 0.000 1.093 176 S HN 0.214 nan 8.310 nan 0.000 0.488 177 V N 2.165 122.100 119.914 0.035 0.000 2.495 177 V HA 0.501 4.622 4.120 0.002 0.000 0.298 177 V C -0.623 175.499 176.094 0.048 0.000 1.031 177 V CA -0.769 61.561 62.300 0.051 0.000 0.871 177 V CB 1.653 33.504 31.823 0.046 0.000 0.988 177 V HN 0.987 nan 8.190 nan 0.000 0.432 178 N N 5.640 124.382 118.700 0.070 0.000 2.851 178 N HA 0.338 5.079 4.740 0.002 0.000 0.248 178 N C -2.895 172.665 175.510 0.083 0.000 1.221 178 N CA -1.125 51.974 53.050 0.082 0.000 0.847 178 N CB 2.310 40.886 38.487 0.148 0.000 1.150 178 N HN 0.389 nan 8.380 nan 0.000 0.507 179 P HA 0.136 nan 4.420 nan 0.000 0.276 179 P C 0.538 177.869 177.300 0.051 0.000 1.252 179 P CA -0.156 62.978 63.100 0.056 0.000 0.802 179 P CB 1.006 32.724 31.700 0.030 0.000 1.035 180 T N -0.339 114.256 114.554 0.068 0.000 2.973 180 T HA 0.227 4.578 4.350 0.002 0.000 0.308 180 T C -0.060 174.609 174.700 -0.051 0.000 1.177 180 T CA -0.637 61.499 62.100 0.061 0.000 0.938 180 T CB 0.077 69.090 68.868 0.242 0.000 1.791 180 T HN 0.029 nan 8.240 nan 0.000 0.581 181 V N 1.747 121.566 119.914 -0.158 0.000 2.673 181 V HA 0.303 4.425 4.120 0.002 0.000 0.303 181 V C -0.181 175.768 176.094 -0.241 0.000 1.046 181 V CA 0.063 62.144 62.300 -0.364 0.000 1.126 181 V CB 0.848 32.156 31.823 -0.857 0.000 0.934 181 V HN 0.580 nan 8.190 nan 0.000 0.487 182 V N 6.178 125.986 119.914 -0.176 0.000 2.525 182 V HA 0.257 4.378 4.120 0.002 0.000 0.299 182 V C 0.004 176.049 176.094 -0.082 0.000 1.034 182 V CA -0.722 61.535 62.300 -0.071 0.000 0.863 182 V CB 1.785 33.585 31.823 -0.039 0.000 0.999 182 V HN 0.565 nan 8.190 nan 0.000 0.423 183 L N 5.449 126.653 121.223 -0.033 0.000 3.053 183 L HA 0.098 4.439 4.340 0.002 0.000 0.244 183 L C 1.402 178.259 176.870 -0.021 0.000 1.430 183 L CA 0.826 55.652 54.840 -0.023 0.000 1.143 183 L CB -1.868 40.212 42.059 0.035 0.000 1.539 183 L HN 0.967 nan 8.230 nan 0.000 0.442 184 T N -4.927 109.603 114.554 -0.040 0.000 2.914 184 T HA 0.196 4.547 4.350 0.002 0.000 0.313 184 T C 1.132 175.808 174.700 -0.040 0.000 1.137 184 T CA -0.607 61.473 62.100 -0.033 0.000 0.946 184 T CB 1.081 69.926 68.868 -0.038 0.000 1.558 184 T HN 0.140 nan 8.240 nan 0.000 0.565 185 D N -0.293 120.084 120.400 -0.038 0.000 2.117 185 D HA -0.084 4.557 4.640 0.002 0.000 0.197 185 D C 1.905 178.169 176.300 -0.060 0.000 0.987 185 D CA 1.112 55.088 54.000 -0.040 0.000 0.829 185 D CB -0.317 40.463 40.800 -0.034 0.000 0.961 185 D HN 0.537 nan 8.370 nan 0.000 0.460 186 M N 0.230 119.783 119.600 -0.079 0.000 2.132 186 M HA -0.067 4.414 4.480 0.002 0.000 0.263 186 M C 2.015 178.225 176.300 -0.150 0.000 1.065 186 M CA 1.847 57.074 55.300 -0.121 0.000 1.122 186 M CB -0.139 32.381 32.600 -0.133 0.000 1.365 186 M HN -0.001 nan 8.290 nan 0.000 0.411 187 G N 0.560 109.278 108.800 -0.136 0.000 2.421 187 G HA2 -0.213 3.749 3.960 0.002 0.000 0.216 187 G HA3 -0.213 3.749 3.960 0.002 0.000 0.216 187 G C 1.478 176.305 174.900 -0.122 0.000 1.171 187 G CA 0.890 45.890 45.100 -0.167 0.000 0.775 187 G HN 0.456 nan 8.290 nan 0.000 0.543 188 K N 0.351 120.708 120.400 -0.070 0.000 2.097 188 K HA -0.038 4.283 4.320 0.002 0.000 0.206 188 K C 2.373 178.964 176.600 -0.015 0.000 1.049 188 K CA 1.304 57.575 56.287 -0.026 0.000 0.933 188 K CB -0.102 32.392 32.500 -0.010 0.000 0.717 188 K HN 0.326 nan 8.250 nan 0.000 0.442 189 K N 1.015 121.391 120.400 -0.040 0.000 2.026 189 K HA -0.112 4.209 4.320 0.002 0.000 0.208 189 K C 1.994 178.582 176.600 -0.021 0.000 1.048 189 K CA 1.123 57.390 56.287 -0.035 0.000 0.929 189 K CB -0.092 32.370 32.500 -0.063 0.000 0.713 189 K HN -0.034 nan 8.250 nan 0.000 0.439 190 V N 1.220 121.102 119.914 -0.054 0.000 2.667 190 V HA -0.107 4.015 4.120 0.002 0.000 0.252 190 V C 1.344 177.559 176.094 0.201 0.000 1.065 190 V CA 1.932 64.228 62.300 -0.006 0.000 1.083 190 V CB 0.113 31.812 31.823 -0.207 0.000 0.692 190 V HN 0.601 nan 8.190 nan 0.000 0.468 191 S N -0.972 114.815 115.700 0.146 0.000 2.588 191 S HA 0.407 4.878 4.470 0.002 0.000 0.245 191 S C 1.591 176.316 174.600 0.209 0.000 1.021 191 S CA 0.350 58.701 58.200 0.251 0.000 1.006 191 S CB 0.766 64.008 63.200 0.071 0.000 0.830 191 S HN 0.487 nan 8.310 nan 0.000 0.468 192 A N 1.984 124.892 122.820 0.147 0.000 1.903 192 A HA -0.141 4.180 4.320 0.002 0.000 0.219 192 A C 1.244 178.902 177.584 0.122 0.000 1.191 192 A CA 1.658 53.756 52.037 0.102 0.000 0.638 192 A CB -0.825 18.209 19.000 0.058 0.000 0.823 192 A HN 0.592 nan 8.150 nan 0.000 0.451 193 D N -0.522 119.974 120.400 0.159 0.000 2.363 193 D HA 0.204 4.845 4.640 0.002 0.000 0.263 193 D C -1.618 174.802 176.300 0.200 0.000 1.258 193 D CA -1.929 52.166 54.000 0.158 0.000 0.907 193 D CB 0.987 41.874 40.800 0.146 0.000 1.107 193 D HN 0.045 nan 8.370 nan 0.000 0.495 194 P HA -0.160 nan 4.420 nan 0.000 0.215 194 P C 1.065 178.433 177.300 0.113 0.000 1.153 194 P CA 0.980 64.147 63.100 0.112 0.000 0.853 194 P CB 0.350 32.095 31.700 0.076 0.000 0.788 195 E N -0.872 119.399 120.200 0.118 0.000 2.051 195 E HA -0.195 4.156 4.350 0.002 0.000 0.192 195 E C 1.775 178.464 176.600 0.147 0.000 0.991 195 E CA 1.210 57.675 56.400 0.109 0.000 0.799 195 E CB -1.271 28.489 29.700 0.100 0.000 0.748 195 E HN 0.129 nan 8.360 nan 0.000 0.449 196 F N 0.742 120.714 119.950 0.038 0.000 2.134 196 F HA -0.062 4.466 4.527 0.002 0.000 0.299 196 F C 2.048 177.897 175.800 0.081 0.000 1.097 196 F CA 1.780 59.799 58.000 0.032 0.000 1.264 196 F CB -0.831 38.173 39.000 0.006 0.000 1.001 196 F HN 0.097 nan 8.300 nan 0.000 0.479 197 A N 0.699 123.537 122.820 0.030 0.000 1.933 197 A HA -0.194 4.127 4.320 0.002 0.000 0.218 197 A C 2.452 180.058 177.584 0.037 0.000 1.175 197 A CA 1.672 53.732 52.037 0.037 0.000 0.628 197 A CB -0.880 18.233 19.000 0.188 0.000 0.814 197 A HN 0.483 nan 8.150 nan 0.000 0.444 198 R N -0.504 120.007 120.500 0.019 0.000 2.070 198 R HA -0.134 4.208 4.340 0.002 0.000 0.233 198 R C 2.036 178.321 176.300 -0.024 0.000 1.137 198 R CA 1.587 57.683 56.100 -0.007 0.000 0.945 198 R CB -0.212 30.094 30.300 0.010 0.000 0.845 198 R HN 0.259 nan 8.270 nan 0.000 0.430 199 K N 0.869 121.250 120.400 -0.031 0.000 2.057 199 K HA -0.146 4.176 4.320 0.002 0.000 0.207 199 K C 2.112 178.688 176.600 -0.041 0.000 1.049 199 K CA 0.925 57.194 56.287 -0.030 0.000 0.931 199 K CB -0.404 32.091 32.500 -0.009 0.000 0.714 199 K HN 0.313 nan 8.250 nan 0.000 0.440 200 L N 1.128 122.267 121.223 -0.141 0.000 2.017 200 L HA -0.219 4.123 4.340 0.002 0.000 0.208 200 L C 2.644 179.705 176.870 0.317 0.000 1.073 200 L CA 1.529 56.353 54.840 -0.028 0.000 0.745 200 L CB -0.280 41.627 42.059 -0.253 0.000 0.894 200 L HN 0.184 nan 8.230 nan 0.000 0.432 201 K N 0.035 120.534 120.400 0.165 0.000 2.057 201 K HA -0.285 4.036 4.320 0.002 0.000 0.207 201 K C 1.971 178.612 176.600 0.068 0.000 1.049 201 K CA 1.865 58.114 56.287 -0.064 0.000 0.931 201 K CB -0.132 32.080 32.500 -0.481 0.000 0.714 201 K HN 0.320 nan 8.250 nan 0.000 0.440 202 E N 0.517 120.735 120.200 0.031 0.000 2.160 202 E HA -0.237 4.115 4.350 0.002 0.000 0.195 202 E C 2.083 178.717 176.600 0.056 0.000 0.991 202 E CA 0.946 57.360 56.400 0.023 0.000 0.810 202 E CB 0.046 29.746 29.700 0.001 0.000 0.742 202 E HN 0.251 nan 8.360 nan 0.000 0.466 203 R N -0.230 120.326 120.500 0.093 0.000 2.148 203 R HA -0.058 4.283 4.340 0.002 0.000 0.223 203 R C 0.081 176.386 176.300 0.008 0.000 1.088 203 R CA 0.394 56.505 56.100 0.018 0.000 0.985 203 R CB -0.095 30.201 30.300 -0.007 0.000 0.880 203 R HN 0.167 nan 8.270 nan 0.000 0.451 204 H N 0.802 119.941 119.070 0.114 0.000 2.929 204 H HA 0.052 4.609 4.556 0.002 0.000 0.317 204 H C -1.759 173.592 175.328 0.038 0.000 1.031 204 H CA -1.460 54.670 56.048 0.136 0.000 1.466 204 H CB 1.208 31.070 29.762 0.167 0.000 1.482 204 H HN 0.070 nan 8.280 nan 0.000 0.561 205 P HA -0.183 nan 4.420 nan 0.000 0.216 205 P C 0.983 178.319 177.300 0.060 0.000 1.150 205 P CA 0.921 64.055 63.100 0.057 0.000 0.837 205 P CB 0.317 32.038 31.700 0.035 0.000 0.786 206 L N -1.439 119.837 121.223 0.088 0.000 2.599 206 L HA 0.117 4.458 4.340 0.002 0.000 0.230 206 L C 0.676 177.550 176.870 0.007 0.000 1.141 206 L CA 0.836 55.702 54.840 0.044 0.000 0.877 206 L CB -1.112 40.975 42.059 0.048 0.000 1.009 206 L HN -0.030 nan 8.230 nan 0.000 0.447 207 R N 0.663 121.176 120.500 0.022 0.000 3.525 207 R HA -0.209 4.132 4.340 0.002 0.000 0.276 207 R C 0.088 176.287 176.300 -0.169 0.000 1.116 207 R CA 0.855 56.926 56.100 -0.050 0.000 0.745 207 R CB -2.240 28.032 30.300 -0.048 0.000 1.185 207 R HN 0.641 nan 8.270 nan 0.000 0.454 208 K N -2.272 117.984 120.400 -0.241 0.000 2.615 208 K HA 0.581 4.902 4.320 0.002 0.000 0.291 208 K C -0.936 175.391 176.600 -0.454 0.000 1.017 208 K CA -0.986 55.079 56.287 -0.371 0.000 0.882 208 K CB 1.028 33.425 32.500 -0.171 0.000 1.522 208 K HN -0.190 nan 8.250 nan 0.000 0.412 209 F N 0.689 120.497 119.950 -0.235 0.000 2.461 209 F HA 0.662 5.190 4.527 0.002 0.000 0.332 209 F C 0.665 176.391 175.800 -0.124 0.000 1.073 209 F CA -0.848 56.998 58.000 -0.255 0.000 1.017 209 F CB 1.297 40.192 39.000 -0.175 0.000 1.301 209 F HN 0.798 nan 8.300 nan 0.000 0.492 210 A N 0.258 123.166 122.820 0.145 0.000 2.304 210 A HA 0.507 4.828 4.320 0.002 0.000 0.271 210 A C -0.139 177.485 177.584 0.065 0.000 1.091 210 A CA -0.509 51.575 52.037 0.079 0.000 0.812 210 A CB 0.218 19.258 19.000 0.066 0.000 1.056 210 A HN 0.607 nan 8.150 nan 0.000 0.489 211 E N 0.637 120.863 120.200 0.044 0.000 2.250 211 E HA 0.271 4.623 4.350 0.002 0.000 0.269 211 E C 1.245 177.861 176.600 0.026 0.000 1.018 211 E CA -0.618 55.802 56.400 0.034 0.000 0.873 211 E CB 1.490 31.206 29.700 0.026 0.000 1.134 211 E HN 0.295 nan 8.360 nan 0.000 0.403 212 V N 1.555 121.481 119.914 0.020 0.000 2.332 212 V HA -0.282 3.839 4.120 0.002 0.000 0.248 212 V C 2.314 178.421 176.094 0.021 0.000 1.055 212 V CA 2.286 64.596 62.300 0.016 0.000 1.038 212 V CB -0.415 31.415 31.823 0.011 0.000 0.651 212 V HN 0.751 nan 8.190 nan 0.000 0.450 213 E N -0.016 120.198 120.200 0.023 0.000 2.118 213 E HA -0.292 4.060 4.350 0.002 0.000 0.195 213 E C 1.821 178.440 176.600 0.031 0.000 0.992 213 E CA 1.659 58.076 56.400 0.027 0.000 0.804 213 E CB -0.091 29.624 29.700 0.025 0.000 0.741 213 E HN 0.642 nan 8.360 nan 0.000 0.458 214 D N -0.069 120.348 120.400 0.029 0.000 2.144 214 D HA -0.137 4.504 4.640 0.002 0.000 0.199 214 D C 2.070 178.392 176.300 0.036 0.000 0.984 214 D CA 0.998 55.016 54.000 0.030 0.000 0.834 214 D CB -0.132 40.686 40.800 0.030 0.000 0.955 214 D HN 0.150 nan 8.370 nan 0.000 0.465 215 V N 0.844 120.779 119.914 0.035 0.000 2.307 215 V HA -0.178 3.943 4.120 0.002 0.000 0.245 215 V C 2.734 178.854 176.094 0.044 0.000 1.045 215 V CA 0.910 63.232 62.300 0.038 0.000 1.024 215 V CB -0.551 31.288 31.823 0.027 0.000 0.651 215 V HN 0.036 nan 8.190 nan 0.000 0.449 216 V N 0.912 120.850 119.914 0.040 0.000 2.332 216 V HA -0.268 3.853 4.120 0.002 0.000 0.248 216 V C 2.395 178.532 176.094 0.072 0.000 1.055 216 V CA 2.171 64.499 62.300 0.047 0.000 1.038 216 V CB -0.953 30.895 31.823 0.041 0.000 0.651 216 V HN 0.560 nan 8.190 nan 0.000 0.450 217 N N 0.190 118.933 118.700 0.071 0.000 2.104 217 N HA -0.141 4.600 4.740 0.002 0.000 0.190 217 N C 2.121 177.709 175.510 0.130 0.000 1.024 217 N CA 1.856 54.961 53.050 0.091 0.000 0.853 217 N CB -0.478 38.042 38.487 0.055 0.000 1.008 217 N HN 0.399 nan 8.380 nan 0.000 0.424 218 S N 0.827 116.592 115.700 0.107 0.000 2.383 218 S HA 0.064 4.535 4.470 0.002 0.000 0.227 218 S C 2.081 176.787 174.600 0.177 0.000 1.026 218 S CA 0.458 58.746 58.200 0.147 0.000 0.981 218 S CB -0.100 63.159 63.200 0.097 0.000 0.818 218 S HN 0.261 nan 8.310 nan 0.000 0.472 219 I N 1.516 122.154 120.570 0.113 0.000 2.179 219 I HA -0.208 3.963 4.170 0.002 0.000 0.242 219 I C 2.018 178.194 176.117 0.098 0.000 1.088 219 I CA 1.196 62.544 61.300 0.080 0.000 1.357 219 I CB -0.464 37.558 38.000 0.036 0.000 1.051 219 I HN 0.246 nan 8.210 nan 0.000 0.409 220 L N -0.404 120.903 121.223 0.141 0.000 2.083 220 L HA -0.227 4.115 4.340 0.002 0.000 0.209 220 L C 2.623 179.658 176.870 0.275 0.000 1.083 220 L CA 1.246 56.219 54.840 0.221 0.000 0.752 220 L CB -0.703 41.524 42.059 0.279 0.000 0.899 220 L HN 0.209 nan 8.230 nan 0.000 0.433 221 F N 0.649 120.667 119.950 0.114 0.000 2.095 221 F HA -0.240 4.288 4.527 0.001 0.000 0.298 221 F C 2.162 178.012 175.800 0.084 0.000 1.104 221 F CA 1.458 59.510 58.000 0.088 0.000 1.232 221 F CB -0.123 38.910 39.000 0.054 0.000 0.987 221 F HN -0.113 nan 8.300 nan 0.000 0.475 222 L N 0.114 121.339 121.223 0.002 0.000 2.141 222 L HA -0.134 4.208 4.340 0.002 0.000 0.209 222 L C 2.298 179.119 176.870 -0.083 0.000 1.094 222 L CA 1.427 56.214 54.840 -0.088 0.000 0.763 222 L CB -1.351 40.728 42.059 0.033 0.000 0.908 222 L HN 0.240 nan 8.230 nan 0.000 0.437 223 L N -1.102 120.117 121.223 -0.007 0.000 2.217 223 L HA -0.061 4.280 4.340 0.002 0.000 0.211 223 L C 1.565 178.501 176.870 0.109 0.000 1.107 223 L CA 0.283 55.127 54.840 0.007 0.000 0.783 223 L CB -0.430 41.581 42.059 -0.080 0.000 0.919 223 L HN 0.321 nan 8.230 nan 0.000 0.442 224 S N -0.296 115.491 115.700 0.144 0.000 2.608 224 S HA -0.018 4.453 4.470 0.002 0.000 0.261 224 S C 0.770 175.327 174.600 -0.072 0.000 1.314 224 S CA -0.189 58.071 58.200 0.101 0.000 0.992 224 S CB 0.914 64.112 63.200 -0.003 0.000 0.935 224 S HN 0.343 nan 8.310 nan 0.000 0.564 225 D N -0.292 120.067 120.400 -0.068 0.000 2.349 225 D HA -0.004 4.637 4.640 0.002 0.000 0.224 225 D C 1.201 177.432 176.300 -0.115 0.000 1.029 225 D CA 0.099 54.051 54.000 -0.080 0.000 0.879 225 D CB -0.170 40.601 40.800 -0.048 0.000 0.906 225 D HN 0.354 nan 8.370 nan 0.000 0.528 226 R N 0.340 120.735 120.500 -0.174 0.000 2.313 226 R HA 0.092 4.434 4.340 0.002 0.000 0.199 226 R C 0.777 176.896 176.300 -0.302 0.000 0.958 226 R CA 0.402 56.414 56.100 -0.146 0.000 1.047 226 R CB -0.275 30.016 30.300 -0.015 0.000 0.955 226 R HN 0.332 nan 8.270 nan 0.000 0.481 227 S N -1.666 113.766 115.700 -0.447 0.000 2.668 227 S HA 0.354 4.825 4.470 0.002 0.000 0.244 227 S C 1.069 175.562 174.600 -0.177 0.000 1.140 227 S CA -0.076 57.879 58.200 -0.409 0.000 1.134 227 S CB 1.029 63.766 63.200 -0.772 0.000 0.954 227 S HN 0.121 nan 8.310 nan 0.000 0.490 228 A N 1.276 124.030 122.820 -0.111 0.000 2.186 228 A HA 0.117 4.438 4.320 0.002 0.000 0.219 228 A C 1.653 179.216 177.584 -0.035 0.000 1.159 228 A CA 1.169 53.169 52.037 -0.062 0.000 0.680 228 A CB -0.418 18.556 19.000 -0.043 0.000 0.787 228 A HN 0.583 nan 8.150 nan 0.000 0.467 229 S N -0.476 115.210 115.700 -0.023 0.000 2.754 229 S HA 0.187 4.658 4.470 0.002 0.000 0.247 229 S C -0.175 174.426 174.600 0.002 0.000 1.031 229 S CA -0.247 57.950 58.200 -0.006 0.000 1.014 229 S CB 0.495 63.699 63.200 0.005 0.000 0.918 229 S HN 0.389 nan 8.310 nan 0.000 0.519 230 T N 2.029 116.579 114.554 -0.007 0.000 2.772 230 T HA 0.624 4.976 4.350 0.002 0.000 0.288 230 T C -0.583 174.117 174.700 -0.001 0.000 0.994 230 T CA -0.304 61.802 62.100 0.010 0.000 0.951 230 T CB 1.372 70.257 68.868 0.027 0.000 0.933 230 T HN 0.081 nan 8.240 nan 0.000 0.447 231 S N 1.634 117.339 115.700 0.008 0.000 2.548 231 S HA 0.586 5.057 4.470 0.002 0.000 0.278 231 S C 0.670 175.275 174.600 0.009 0.000 1.150 231 S CA 0.432 58.634 58.200 0.003 0.000 0.907 231 S CB 0.880 64.078 63.200 -0.004 0.000 1.108 231 S HN 1.237 nan 8.310 nan 0.000 0.459 232 G N 2.343 111.147 108.800 0.007 0.000 2.232 232 G HA2 -0.059 3.902 3.960 0.002 0.000 0.226 232 G HA3 -0.059 3.902 3.960 0.002 0.000 0.226 232 G C 0.694 175.607 174.900 0.021 0.000 0.996 232 G CA 0.294 45.400 45.100 0.010 0.000 0.626 232 G HN 1.427 nan 8.290 nan 0.000 0.509 233 G N -0.801 108.017 108.800 0.030 0.000 3.212 233 G HA2 0.895 4.857 3.960 0.002 0.000 0.188 233 G HA3 0.895 4.857 3.960 0.002 0.000 0.188 233 G C 0.140 175.072 174.900 0.053 0.000 1.254 233 G CA 0.156 45.283 45.100 0.045 0.000 0.957 233 G HN 1.488 nan 8.290 nan 0.000 0.596 234 G N -1.571 107.268 108.800 0.066 0.000 2.727 234 G HA2 0.555 4.517 3.960 0.002 0.000 0.289 234 G HA3 0.555 4.517 3.960 0.002 0.000 0.289 234 G C -1.692 173.252 174.900 0.075 0.000 1.418 234 G CA -0.720 44.425 45.100 0.074 0.000 0.818 234 G HN 0.559 nan 8.290 nan 0.000 0.486 235 I N 0.627 121.245 120.570 0.081 0.000 2.406 235 I HA 0.329 4.500 4.170 0.002 0.000 0.290 235 I C -0.403 175.757 176.117 0.071 0.000 0.999 235 I CA -0.573 60.772 61.300 0.075 0.000 1.124 235 I CB 1.938 39.993 38.000 0.091 0.000 1.289 235 I HN 0.115 nan 8.210 nan 0.000 0.441 236 L N 6.920 128.179 121.223 0.060 0.000 2.319 236 L HA 0.269 4.610 4.340 0.002 0.000 0.280 236 L C 0.036 176.949 176.870 0.072 0.000 1.099 236 L CA -0.343 54.541 54.840 0.073 0.000 0.828 236 L CB 1.075 43.171 42.059 0.062 0.000 1.150 236 L HN 0.386 nan 8.230 nan 0.000 0.442 237 V N 2.262 122.226 119.914 0.082 0.000 2.611 237 V HA 0.082 4.203 4.120 0.002 0.000 0.286 237 V C 0.215 176.373 176.094 0.106 0.000 1.118 237 V CA -0.317 62.029 62.300 0.077 0.000 1.334 237 V CB 0.203 32.063 31.823 0.061 0.000 1.555 237 V HN 0.838 nan 8.190 nan 0.000 0.594 238 D N 1.208 121.692 120.400 0.139 0.000 2.363 238 D HA 0.202 4.844 4.640 0.002 0.000 0.214 238 D C 1.186 177.672 176.300 0.309 0.000 1.093 238 D CA 0.317 54.447 54.000 0.216 0.000 0.837 238 D CB 0.505 41.443 40.800 0.229 0.000 0.948 238 D HN 0.470 nan 8.370 nan 0.000 0.507 239 A N -0.048 122.901 122.820 0.215 0.000 2.783 239 A HA 0.051 4.373 4.320 0.002 0.000 0.292 239 A C 1.710 179.442 177.584 0.247 0.000 1.495 239 A CA 1.405 53.566 52.037 0.207 0.000 0.787 239 A CB -2.183 16.933 19.000 0.192 0.000 1.017 239 A HN 1.471 nan 8.150 nan 0.000 0.516 240 G N -3.305 105.608 108.800 0.189 0.000 2.159 240 G HA2 -0.392 3.569 3.960 0.002 0.000 0.256 240 G HA3 -0.392 3.569 3.960 0.002 0.000 0.256 240 G C 0.717 175.691 174.900 0.124 0.000 0.977 240 G CA 1.314 46.493 45.100 0.132 0.000 0.652 240 G HN 1.809 nan 8.290 nan 0.000 0.531 241 Y N 0.367 120.701 120.300 0.057 0.000 2.151 241 Y HA -0.054 4.497 4.550 0.002 0.000 0.284 241 Y C 2.611 178.487 175.900 -0.039 0.000 1.166 241 Y CA 2.420 60.472 58.100 -0.080 0.000 1.163 241 Y CB -0.209 38.176 38.460 -0.126 0.000 0.974 241 Y HN 0.284 nan 8.280 nan 0.000 0.511 242 L N -0.386 120.903 121.223 0.110 0.000 2.456 242 L HA -0.087 4.255 4.340 0.002 0.000 0.224 242 L C 2.188 179.024 176.870 -0.057 0.000 1.148 242 L CA 1.531 56.389 54.840 0.031 0.000 0.825 242 L CB -0.837 41.255 42.059 0.055 0.000 0.937 242 L HN 0.317 nan 8.230 nan 0.000 0.450 243 A N -1.982 120.798 122.820 -0.066 0.000 2.308 243 A HA 0.234 4.555 4.320 0.002 0.000 0.217 243 A C 1.290 178.804 177.584 -0.117 0.000 1.216 243 A CA 0.421 52.416 52.037 -0.069 0.000 0.864 243 A CB -0.342 18.639 19.000 -0.033 0.000 0.902 243 A HN 0.374 nan 8.150 nan 0.000 0.499 244 S N 0.000 115.568 115.700 -0.220 0.000 2.498 244 S HA 0.000 4.471 4.470 0.002 0.000 0.327 244 S CA 0.000 58.041 58.200 -0.265 0.000 1.107 244 S CB 0.000 62.930 63.200 -0.451 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517