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 1xd9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCNP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.502 177.584 -0.137 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 2 M N 0.927 120.452 119.600 -0.124 0.000 2.240 2 M HA 0.136 4.619 4.480 0.005 0.000 0.346 2 M C -0.249 175.964 176.300 -0.144 0.000 1.236 2 M CA 0.965 56.175 55.300 -0.149 0.000 0.986 2 M CB 0.029 32.598 32.600 -0.052 0.000 1.786 2 M HN 0.490 nan 8.290 nan 0.000 0.457 3 R N 3.916 124.292 120.500 -0.206 0.000 2.437 3 R HA 0.301 4.644 4.340 0.005 0.000 0.310 3 R C -1.084 175.248 176.300 0.053 0.000 0.955 3 R CA -0.630 55.426 56.100 -0.072 0.000 0.851 3 R CB 1.556 31.795 30.300 -0.101 0.000 1.161 3 R HN 0.637 nan 8.270 nan 0.000 0.446 4 Q N 2.639 122.472 119.800 0.056 0.000 2.421 4 Q HA 0.244 4.588 4.340 0.005 0.000 0.242 4 Q C -0.738 175.307 176.000 0.075 0.000 1.024 4 Q CA -0.199 55.657 55.803 0.089 0.000 0.891 4 Q CB 1.305 30.113 28.738 0.118 0.000 1.222 4 Q HN 0.537 nan 8.270 nan 0.000 0.483 5 C N 1.849 121.114 119.300 -0.058 0.000 2.397 5 C HA 0.904 5.367 4.460 0.005 0.000 0.343 5 C C -0.033 174.989 174.990 0.053 0.000 1.188 5 C CA -0.313 58.614 59.018 -0.153 0.000 1.992 5 C CB 1.242 28.538 27.740 -0.740 0.000 2.358 5 C HN 0.845 nan 8.230 nan 0.000 0.518 6 A N 2.932 125.907 122.820 0.258 0.000 2.455 6 A HA 0.806 5.129 4.320 0.005 0.000 0.300 6 A C -1.186 176.691 177.584 0.488 0.000 1.040 6 A CA -0.324 51.975 52.037 0.436 0.000 0.697 6 A CB 0.690 19.957 19.000 0.446 0.000 1.265 6 A HN 0.775 nan 8.150 nan 0.000 0.407 7 I N 2.602 123.443 120.570 0.452 0.000 2.330 7 I HA 0.384 4.557 4.170 0.005 0.000 0.289 7 I C -0.988 175.267 176.117 0.231 0.000 1.001 7 I CA -0.313 61.221 61.300 0.390 0.000 1.193 7 I CB 0.943 39.130 38.000 0.312 0.000 1.345 7 I HN 0.672 nan 8.210 nan 0.000 0.461 8 Y N 3.873 124.264 120.300 0.152 0.000 2.534 8 Y HA 0.858 5.409 4.550 0.003 0.000 0.329 8 Y C 0.730 176.676 175.900 0.076 0.000 1.154 8 Y CA -0.616 57.544 58.100 0.099 0.000 1.192 8 Y CB 2.189 40.692 38.460 0.072 0.000 1.275 8 Y HN 0.580 nan 8.280 nan 0.000 0.491 9 G N 1.374 110.304 108.800 0.218 0.000 2.358 9 G HA2 0.119 4.083 3.960 0.005 0.000 0.303 9 G HA3 0.119 4.083 3.960 0.005 0.000 0.303 9 G C -1.859 173.080 174.900 0.064 0.000 1.537 9 G CA -1.221 43.955 45.100 0.125 0.000 0.928 9 G HN 0.454 nan 8.290 nan 0.000 0.656 10 K N 0.107 120.537 120.400 0.050 0.000 2.380 10 K HA 0.391 4.714 4.320 0.005 0.000 0.267 10 K C 1.078 177.677 176.600 -0.002 0.000 0.990 10 K CA 0.428 56.727 56.287 0.021 0.000 0.946 10 K CB 0.331 32.851 32.500 0.033 0.000 0.937 10 K HN 0.896 nan 8.250 nan 0.000 0.491 11 G N 0.435 109.222 108.800 -0.023 0.000 2.398 11 G HA2 0.326 4.289 3.960 0.005 0.000 0.246 11 G HA3 0.326 4.289 3.960 0.005 0.000 0.246 11 G C 0.765 175.656 174.900 -0.015 0.000 1.289 11 G CA 0.246 45.329 45.100 -0.028 0.000 0.869 11 G HN 0.895 nan 8.290 nan 0.000 0.543 12 G N 1.273 110.063 108.800 -0.016 0.000 2.162 12 G HA2 -0.322 3.641 3.960 0.005 0.000 0.260 12 G HA3 -0.322 3.641 3.960 0.005 0.000 0.260 12 G C 1.088 175.983 174.900 -0.009 0.000 0.976 12 G CA 0.769 45.862 45.100 -0.013 0.000 0.655 12 G HN 1.554 nan 8.290 nan 0.000 0.533 13 I N -2.520 118.047 120.570 -0.005 0.000 3.684 13 I HA 0.511 4.684 4.170 0.005 0.000 0.304 13 I C 1.508 177.620 176.117 -0.007 0.000 1.278 13 I CA 0.610 61.908 61.300 -0.004 0.000 1.272 13 I CB 0.032 38.036 38.000 0.005 0.000 1.029 13 I HN 1.153 nan 8.210 nan 0.000 0.458 14 G N 2.781 111.576 108.800 -0.007 0.000 2.215 14 G HA2 -0.258 3.705 3.960 0.005 0.000 0.198 14 G HA3 -0.258 3.705 3.960 0.005 0.000 0.198 14 G C 0.714 175.612 174.900 -0.004 0.000 1.047 14 G CA 0.333 45.428 45.100 -0.008 0.000 0.747 14 G HN 0.533 nan 8.290 nan 0.000 0.495 15 K N 0.172 120.571 120.400 -0.003 0.000 2.026 15 K HA -0.026 4.297 4.320 0.005 0.000 0.208 15 K C 2.414 179.002 176.600 -0.019 0.000 1.048 15 K CA 1.926 58.215 56.287 0.004 0.000 0.929 15 K CB -0.282 32.223 32.500 0.008 0.000 0.713 15 K HN 0.300 nan 8.250 nan 0.000 0.439 16 S N 0.135 115.815 115.700 -0.032 0.000 2.428 16 S HA -0.051 4.422 4.470 0.005 0.000 0.230 16 S C 1.679 176.229 174.600 -0.084 0.000 1.014 16 S CA 1.464 59.632 58.200 -0.053 0.000 0.957 16 S CB -0.031 63.142 63.200 -0.046 0.000 0.784 16 S HN 0.472 nan 8.310 nan 0.000 0.499 17 T N 1.490 115.999 114.554 -0.074 0.000 2.978 17 T HA -0.018 4.335 4.350 0.005 0.000 0.262 17 T C 1.998 176.602 174.700 -0.160 0.000 1.063 17 T CA 1.220 63.256 62.100 -0.107 0.000 1.140 17 T CB -0.475 68.360 68.868 -0.055 0.000 0.886 17 T HN 0.349 nan 8.240 nan 0.000 0.470 18 T N 2.045 116.556 114.554 -0.073 0.000 2.777 18 T HA -0.092 4.262 4.350 0.005 0.000 0.266 18 T C 2.286 176.884 174.700 -0.170 0.000 1.040 18 T CA 1.512 63.586 62.100 -0.042 0.000 1.141 18 T CB -0.586 68.309 68.868 0.045 0.000 0.868 18 T HN 0.370 nan 8.240 nan 0.000 0.444 19 T N 2.260 116.717 114.554 -0.162 0.000 2.639 19 T HA -0.103 4.250 4.350 0.005 0.000 0.261 19 T C 2.174 176.691 174.700 -0.305 0.000 1.053 19 T CA 1.137 63.094 62.100 -0.238 0.000 1.158 19 T CB -0.384 68.396 68.868 -0.147 0.000 0.863 19 T HN 0.426 nan 8.240 nan 0.000 0.413 20 Q N 0.682 120.339 119.800 -0.238 0.000 2.197 20 Q HA -0.132 4.211 4.340 0.005 0.000 0.207 20 Q C 2.329 178.165 176.000 -0.274 0.000 0.984 20 Q CA 1.072 56.740 55.803 -0.225 0.000 0.869 20 Q CB -0.143 28.491 28.738 -0.173 0.000 0.906 20 Q HN 0.373 nan 8.270 nan 0.000 0.426 21 N N 0.520 118.978 118.700 -0.402 0.000 2.148 21 N HA -0.106 4.638 4.740 0.005 0.000 0.186 21 N C 1.879 177.125 175.510 -0.440 0.000 1.031 21 N CA 1.027 53.736 53.050 -0.569 0.000 0.848 21 N CB -0.141 37.555 38.487 -1.319 0.000 1.005 21 N HN 0.239 nan 8.380 nan 0.000 0.427 22 L N -0.207 120.782 121.223 -0.391 0.000 2.191 22 L HA 0.030 4.373 4.340 0.005 0.000 0.212 22 L C 1.862 178.546 176.870 -0.310 0.000 1.103 22 L CA 1.356 56.043 54.840 -0.255 0.000 0.769 22 L CB -0.936 40.976 42.059 -0.245 0.000 0.908 22 L HN -0.163 nan 8.230 nan 0.000 0.438 23 V N 0.537 120.223 119.914 -0.380 0.000 2.548 23 V HA -0.113 4.010 4.120 0.005 0.000 0.249 23 V C 2.932 178.920 176.094 -0.176 0.000 1.055 23 V CA 1.430 63.521 62.300 -0.349 0.000 1.065 23 V CB -0.909 30.688 31.823 -0.377 0.000 0.681 23 V HN 0.660 nan 8.190 nan 0.000 0.462 24 A N -0.160 122.590 122.820 -0.116 0.000 1.968 24 A HA 0.067 4.390 4.320 0.005 0.000 0.217 24 A C 2.294 179.912 177.584 0.058 0.000 1.169 24 A CA 1.546 53.609 52.037 0.044 0.000 0.638 24 A CB -0.437 18.654 19.000 0.151 0.000 0.812 24 A HN 0.531 nan 8.150 nan 0.000 0.446 25 A N -1.177 121.634 122.820 -0.016 0.000 2.119 25 A HA 0.233 4.556 4.320 0.005 0.000 0.216 25 A C 1.939 179.512 177.584 -0.018 0.000 1.152 25 A CA 1.177 53.220 52.037 0.010 0.000 0.708 25 A CB -0.309 18.702 19.000 0.018 0.000 0.805 25 A HN 0.438 nan 8.150 nan 0.000 0.460 26 L N -0.840 120.344 121.223 -0.065 0.000 2.127 26 L HA 0.209 4.552 4.340 0.005 0.000 0.203 26 L C 2.418 179.281 176.870 -0.012 0.000 1.080 26 L CA 1.757 56.566 54.840 -0.053 0.000 0.768 26 L CB -0.411 41.566 42.059 -0.136 0.000 0.924 26 L HN 0.275 nan 8.230 nan 0.000 0.444 27 A N -1.609 121.182 122.820 -0.048 0.000 2.259 27 A HA -0.054 4.269 4.320 0.005 0.000 0.208 27 A C 2.073 179.585 177.584 -0.120 0.000 1.201 27 A CA 0.719 52.706 52.037 -0.083 0.000 0.824 27 A CB -0.525 18.387 19.000 -0.147 0.000 0.838 27 A HN 0.533 nan 8.150 nan 0.000 0.485 28 E N -0.695 119.477 120.200 -0.047 0.000 2.276 28 E HA 0.096 4.450 4.350 0.005 0.000 0.193 28 E C 1.012 177.613 176.600 0.001 0.000 0.983 28 E CA 0.215 56.611 56.400 -0.006 0.000 0.861 28 E CB 0.041 29.780 29.700 0.065 0.000 0.817 28 E HN 0.653 nan 8.360 nan 0.000 0.485 29 M N 0.190 119.794 119.600 0.007 0.000 2.608 29 M HA 0.196 4.679 4.480 0.005 0.000 0.224 29 M C 0.563 176.873 176.300 0.017 0.000 1.204 29 M CA 0.414 55.725 55.300 0.019 0.000 0.984 29 M CB 0.916 33.537 32.600 0.034 0.000 1.691 29 M HN 0.127 nan 8.290 nan 0.000 0.469 30 G N 1.452 110.248 108.800 -0.007 0.000 2.367 30 G HA2 -0.211 3.752 3.960 0.005 0.000 0.295 30 G HA3 -0.211 3.752 3.960 0.005 0.000 0.295 30 G C -0.460 174.447 174.900 0.012 0.000 1.019 30 G CA -0.120 44.972 45.100 -0.014 0.000 1.224 30 G HN 0.355 nan 8.290 nan 0.000 0.510 31 K N 0.311 120.727 120.400 0.026 0.000 2.270 31 K HA 0.410 4.734 4.320 0.005 0.000 0.255 31 K C 0.304 176.934 176.600 0.050 0.000 0.936 31 K CA -0.799 55.535 56.287 0.079 0.000 0.809 31 K CB 1.944 34.563 32.500 0.199 0.000 1.131 31 K HN 0.317 nan 8.250 nan 0.000 0.427 32 K N 1.867 122.298 120.400 0.052 0.000 2.285 32 K HA 0.358 4.681 4.320 0.005 0.000 0.286 32 K C -0.467 176.190 176.600 0.095 0.000 1.072 32 K CA -0.428 55.881 56.287 0.035 0.000 0.913 32 K CB 0.966 33.473 32.500 0.012 0.000 1.067 32 K HN 0.223 nan 8.250 nan 0.000 0.479 33 V N 3.841 123.807 119.914 0.086 0.000 2.962 33 V HA 0.472 4.595 4.120 0.005 0.000 0.313 33 V C -0.631 175.501 176.094 0.063 0.000 1.099 33 V CA -1.057 61.331 62.300 0.147 0.000 0.971 33 V CB 2.107 34.033 31.823 0.171 0.000 1.028 33 V HN 0.776 nan 8.190 nan 0.000 0.430 34 M N 4.042 123.684 119.600 0.069 0.000 2.259 34 M HA 0.627 5.110 4.480 0.005 0.000 0.304 34 M C -1.757 174.540 176.300 -0.005 0.000 1.019 34 M CA -0.405 54.888 55.300 -0.011 0.000 0.922 34 M CB 1.477 34.025 32.600 -0.086 0.000 1.600 34 M HN 0.573 nan 8.290 nan 0.000 0.433 35 I N 5.179 125.735 120.570 -0.024 0.000 2.385 35 I HA 0.427 4.600 4.170 0.005 0.000 0.294 35 I C -0.856 175.231 176.117 -0.050 0.000 0.988 35 I CA -0.904 60.383 61.300 -0.022 0.000 1.265 35 I CB 1.751 39.732 38.000 -0.031 0.000 1.388 35 I HN 0.427 nan 8.210 nan 0.000 0.480 36 V N 4.927 124.810 119.914 -0.052 0.000 2.409 36 V HA 0.471 4.595 4.120 0.005 0.000 0.290 36 V C 0.426 176.564 176.094 0.074 0.000 1.017 36 V CA -0.682 61.619 62.300 0.002 0.000 0.841 36 V CB 1.246 33.082 31.823 0.022 0.000 1.003 36 V HN 0.885 nan 8.190 nan 0.000 0.426 37 G N 1.854 110.685 108.800 0.053 0.000 2.325 37 G HA2 0.408 4.372 3.960 0.005 0.000 0.298 37 G HA3 0.408 4.372 3.960 0.005 0.000 0.298 37 G C 0.476 175.421 174.900 0.074 0.000 1.134 37 G CA -0.270 44.864 45.100 0.056 0.000 0.876 37 G HN 0.901 nan 8.290 nan 0.000 0.452 38 C N 2.006 121.360 119.300 0.090 0.000 2.906 38 C HA 0.229 4.692 4.460 0.005 0.000 0.274 38 C C 0.777 175.842 174.990 0.126 0.000 1.257 38 C CA -1.302 57.773 59.018 0.095 0.000 1.695 38 C CB -1.297 26.502 27.740 0.098 0.000 1.958 38 C HN 0.582 nan 8.230 nan 0.000 0.619 39 N N 2.651 121.416 118.700 0.109 0.000 2.514 39 N HA 0.161 4.905 4.740 0.005 0.000 0.277 39 N C -1.747 173.817 175.510 0.089 0.000 1.126 39 N CA -1.136 51.985 53.050 0.119 0.000 0.978 39 N CB 0.776 39.298 38.487 0.058 0.000 1.106 39 N HN 0.040 nan 8.380 nan 0.000 0.461 40 P HA -0.166 nan 4.420 nan 0.000 0.216 40 P C 0.380 177.704 177.300 0.040 0.000 1.154 40 P CA 1.602 64.747 63.100 0.076 0.000 0.865 40 P CB 0.377 32.131 31.700 0.090 0.000 0.789 41 K N -0.093 120.327 120.400 0.032 0.000 2.174 41 K HA 0.359 4.682 4.320 0.005 0.000 0.275 41 K C 0.434 177.040 176.600 0.010 0.000 1.015 41 K CA -0.288 56.008 56.287 0.015 0.000 0.933 41 K CB 0.971 33.476 32.500 0.009 0.000 1.025 41 K HN -0.135 nan 8.250 nan 0.000 0.463 42 A N 3.433 126.254 122.820 0.002 0.000 2.346 42 A HA -0.026 4.297 4.320 0.005 0.000 0.242 42 A C 0.624 178.201 177.584 -0.011 0.000 1.323 42 A CA 0.229 52.264 52.037 -0.004 0.000 0.940 42 A CB -0.530 18.465 19.000 -0.008 0.000 0.943 42 A HN 0.714 nan 8.150 nan 0.000 0.501 43 D N -1.060 119.333 120.400 -0.012 0.000 2.336 43 D HA -0.001 4.642 4.640 0.005 0.000 0.229 43 D C 0.892 177.176 176.300 -0.027 0.000 1.061 43 D CA 0.827 54.815 54.000 -0.020 0.000 0.875 43 D CB -0.245 40.544 40.800 -0.019 0.000 0.904 43 D HN 0.244 nan 8.370 nan 0.000 0.525 44 S N -0.622 115.065 115.700 -0.021 0.000 2.503 44 S HA -0.018 4.455 4.470 0.005 0.000 0.217 44 S C 1.677 176.253 174.600 -0.039 0.000 0.999 44 S CA 0.822 59.007 58.200 -0.026 0.000 0.914 44 S CB 0.276 63.472 63.200 -0.007 0.000 0.782 44 S HN 0.583 nan 8.310 nan 0.000 0.520 45 T N -0.053 114.477 114.554 -0.040 0.000 3.004 45 T HA 0.169 4.523 4.350 0.005 0.000 0.266 45 T C 1.543 176.204 174.700 -0.064 0.000 0.986 45 T CA -0.341 61.727 62.100 -0.053 0.000 0.902 45 T CB -0.060 68.782 68.868 -0.043 0.000 1.118 45 T HN 0.408 nan 8.240 nan 0.000 0.522 46 R N 1.585 122.051 120.500 -0.055 0.000 2.127 46 R HA 0.076 4.419 4.340 0.005 0.000 0.238 46 R C 1.831 178.086 176.300 -0.075 0.000 1.134 46 R CA 1.308 57.375 56.100 -0.055 0.000 0.975 46 R CB -0.980 29.298 30.300 -0.038 0.000 0.865 46 R HN 0.368 nan 8.270 nan 0.000 0.447 47 L N 0.470 121.641 121.223 -0.086 0.000 2.291 47 L HA 0.018 4.361 4.340 0.005 0.000 0.214 47 L C 2.294 179.066 176.870 -0.163 0.000 1.120 47 L CA 0.680 55.459 54.840 -0.101 0.000 0.799 47 L CB -0.181 41.819 42.059 -0.098 0.000 0.925 47 L HN 0.232 nan 8.230 nan 0.000 0.446 48 I N -0.933 119.537 120.570 -0.166 0.000 2.480 48 I HA -0.176 3.997 4.170 0.005 0.000 0.251 48 I C 1.664 177.567 176.117 -0.355 0.000 1.124 48 I CA 0.664 61.852 61.300 -0.188 0.000 1.444 48 I CB 0.172 38.113 38.000 -0.098 0.000 1.098 48 I HN 0.170 nan 8.210 nan 0.000 0.428 49 L N 0.149 121.210 121.223 -0.270 0.000 2.591 49 L HA 0.072 4.415 4.340 0.005 0.000 0.228 49 L C 0.745 177.497 176.870 -0.197 0.000 1.133 49 L CA 0.559 55.266 54.840 -0.222 0.000 0.880 49 L CB -1.154 40.850 42.059 -0.092 0.000 1.033 49 L HN 0.249 nan 8.230 nan 0.000 0.450 50 H N -2.291 116.777 119.070 -0.003 0.000 3.010 50 H HA -0.177 4.382 4.556 0.005 0.000 0.272 50 H C 1.063 176.383 175.328 -0.012 0.000 1.151 50 H CA 0.849 56.891 56.048 -0.011 0.000 1.159 50 H CB -1.663 28.097 29.762 -0.003 0.000 1.295 50 H HN 0.373 nan 8.280 nan 0.000 0.344 51 S N -0.863 114.859 115.700 0.037 0.000 2.730 51 S HA 0.387 4.860 4.470 0.005 0.000 0.284 51 S C 1.510 176.114 174.600 0.007 0.000 1.153 51 S CA -0.307 57.906 58.200 0.022 0.000 0.995 51 S CB 2.429 65.629 63.200 0.000 0.000 1.058 51 S HN 0.409 nan 8.310 nan 0.000 0.552 52 K N 0.244 120.645 120.400 0.003 0.000 2.099 52 K HA 0.372 4.695 4.320 0.005 0.000 0.203 52 K C -0.138 176.456 176.600 -0.010 0.000 1.047 52 K CA 0.792 57.077 56.287 -0.004 0.000 0.963 52 K CB 0.152 32.651 32.500 -0.002 0.000 0.759 52 K HN 0.638 nan 8.250 nan 0.000 0.451 53 A N 1.330 124.144 122.820 -0.010 0.000 2.509 53 A HA 0.169 4.492 4.320 0.005 0.000 0.282 53 A C -1.263 176.312 177.584 -0.014 0.000 1.054 53 A CA -0.665 51.364 52.037 -0.013 0.000 0.820 53 A CB 1.102 20.095 19.000 -0.011 0.000 1.333 53 A HN 0.235 nan 8.150 nan 0.000 0.409 54 Q N 1.788 121.577 119.800 -0.018 0.000 2.432 54 Q HA 0.098 4.441 4.340 0.005 0.000 0.264 54 Q C -0.160 175.827 176.000 -0.021 0.000 1.035 54 Q CA -0.046 55.745 55.803 -0.020 0.000 0.908 54 Q CB 0.454 29.178 28.738 -0.025 0.000 1.280 54 Q HN 0.802 nan 8.270 nan 0.000 0.455 55 N N 1.528 120.214 118.700 -0.024 0.000 2.520 55 N HA 0.057 4.800 4.740 0.005 0.000 0.273 55 N C -0.280 175.206 175.510 -0.040 0.000 1.155 55 N CA 0.153 53.185 53.050 -0.030 0.000 0.967 55 N CB 0.924 39.392 38.487 -0.032 0.000 1.092 55 N HN 0.591 nan 8.380 nan 0.000 0.457 56 T N -0.919 113.611 114.554 -0.040 0.000 2.918 56 T HA 0.259 4.612 4.350 0.005 0.000 0.283 56 T C 1.699 176.354 174.700 -0.076 0.000 1.001 56 T CA -0.832 61.240 62.100 -0.048 0.000 1.041 56 T CB 0.819 69.669 68.868 -0.031 0.000 1.028 56 T HN 0.186 nan 8.240 nan 0.000 0.511 57 I N 0.897 121.410 120.570 -0.095 0.000 2.286 57 I HA -0.094 4.079 4.170 0.005 0.000 0.248 57 I C 2.257 178.311 176.117 -0.105 0.000 1.115 57 I CA 1.232 62.445 61.300 -0.145 0.000 1.392 57 I CB -1.344 36.558 38.000 -0.163 0.000 1.065 57 I HN 0.612 nan 8.210 nan 0.000 0.418 58 M N 0.098 119.658 119.600 -0.066 0.000 2.296 58 M HA -0.106 4.377 4.480 0.005 0.000 0.265 58 M C 2.064 178.337 176.300 -0.044 0.000 1.064 58 M CA 1.141 56.412 55.300 -0.048 0.000 1.109 58 M CB -1.168 31.413 32.600 -0.031 0.000 1.396 58 M HN 0.301 nan 8.290 nan 0.000 0.430 59 E N -0.185 119.988 120.200 -0.045 0.000 2.028 59 E HA -0.067 4.286 4.350 0.005 0.000 0.190 59 E C 2.065 178.639 176.600 -0.044 0.000 0.984 59 E CA 1.039 57.417 56.400 -0.037 0.000 0.800 59 E CB -0.079 29.602 29.700 -0.032 0.000 0.758 59 E HN 0.439 nan 8.360 nan 0.000 0.448 60 M N 0.331 119.894 119.600 -0.061 0.000 2.254 60 M HA -0.042 4.441 4.480 0.005 0.000 0.265 60 M C 2.309 178.570 176.300 -0.066 0.000 1.066 60 M CA 0.964 56.225 55.300 -0.065 0.000 1.123 60 M CB 0.001 32.548 32.600 -0.088 0.000 1.388 60 M HN 0.077 nan 8.290 nan 0.000 0.425 61 A N 0.222 122.995 122.820 -0.078 0.000 2.119 61 A HA 0.156 4.479 4.320 0.005 0.000 0.217 61 A C 2.296 179.859 177.584 -0.036 0.000 1.153 61 A CA 1.393 53.392 52.037 -0.063 0.000 0.692 61 A CB -0.564 18.393 19.000 -0.071 0.000 0.799 61 A HN 0.463 nan 8.150 nan 0.000 0.458 62 A N -0.174 122.627 122.820 -0.032 0.000 1.930 62 A HA -0.032 4.291 4.320 0.005 0.000 0.215 62 A C 1.909 179.483 177.584 -0.016 0.000 1.176 62 A CA 1.354 53.378 52.037 -0.021 0.000 0.632 62 A CB -0.236 18.752 19.000 -0.019 0.000 0.819 62 A HN 0.404 nan 8.150 nan 0.000 0.445 63 E N 0.214 120.402 120.200 -0.020 0.000 2.046 63 E HA -0.056 4.297 4.350 0.005 0.000 0.190 63 E C 2.038 178.632 176.600 -0.010 0.000 0.982 63 E CA 1.383 57.775 56.400 -0.015 0.000 0.800 63 E CB -0.589 29.101 29.700 -0.017 0.000 0.756 63 E HN 0.542 nan 8.360 nan 0.000 0.449 64 A N -0.393 122.420 122.820 -0.012 0.000 2.218 64 A HA 0.386 4.709 4.320 0.005 0.000 0.209 64 A C 1.732 179.316 177.584 0.000 0.000 1.168 64 A CA 1.271 53.306 52.037 -0.004 0.000 0.804 64 A CB -0.021 18.978 19.000 -0.002 0.000 0.834 64 A HN 0.310 nan 8.150 nan 0.000 0.482 65 G N -2.016 106.782 108.800 -0.004 0.000 2.527 65 G HA2 -0.196 3.767 3.960 0.005 0.000 0.218 65 G HA3 -0.196 3.767 3.960 0.005 0.000 0.218 65 G C 0.487 175.388 174.900 0.002 0.000 1.177 65 G CA 0.633 45.733 45.100 0.000 0.000 0.695 65 G HN 1.165 nan 8.290 nan 0.000 0.517 66 T N -1.801 112.757 114.554 0.006 0.000 2.816 66 T HA 0.523 4.876 4.350 0.005 0.000 0.299 66 T C 1.015 175.726 174.700 0.018 0.000 1.230 66 T CA 0.749 62.857 62.100 0.013 0.000 1.007 66 T CB 1.599 70.482 68.868 0.025 0.000 1.289 66 T HN 1.087 nan 8.240 nan 0.000 0.508 67 V N 1.691 121.623 119.914 0.029 0.000 2.407 67 V HA -0.056 4.067 4.120 0.005 0.000 0.248 67 V C 1.937 178.143 176.094 0.188 0.000 1.055 67 V CA 2.434 64.764 62.300 0.050 0.000 1.049 67 V CB -0.474 31.396 31.823 0.079 0.000 0.662 67 V HN 0.886 nan 8.190 nan 0.000 0.455 68 E N 0.362 120.662 120.200 0.167 0.000 2.268 68 E HA -0.141 4.212 4.350 0.005 0.000 0.195 68 E C 1.639 178.333 176.600 0.157 0.000 0.995 68 E CA 1.254 57.759 56.400 0.175 0.000 0.836 68 E CB -0.294 29.462 29.700 0.093 0.000 0.763 68 E HN 0.703 nan 8.360 nan 0.000 0.491 69 D N -0.189 120.277 120.400 0.109 0.000 2.363 69 D HA -0.031 4.612 4.640 0.005 0.000 0.226 69 D C -0.293 176.059 176.300 0.086 0.000 1.020 69 D CA 0.282 54.328 54.000 0.078 0.000 0.892 69 D CB 0.098 40.923 40.800 0.042 0.000 0.900 69 D HN 0.106 nan 8.370 nan 0.000 0.531 70 L N 1.046 122.354 121.223 0.143 0.000 2.289 70 L HA 0.254 4.597 4.340 0.005 0.000 0.285 70 L C 0.298 177.359 176.870 0.319 0.000 1.049 70 L CA -0.547 54.367 54.840 0.125 0.000 0.804 70 L CB 1.446 43.426 42.059 -0.132 0.000 1.195 70 L HN -0.303 nan 8.230 nan 0.000 0.428 71 E N 1.460 121.782 120.200 0.202 0.000 2.156 71 E HA 0.207 4.560 4.350 0.005 0.000 0.279 71 E C 0.621 177.362 176.600 0.234 0.000 0.965 71 E CA -0.410 56.106 56.400 0.193 0.000 0.789 71 E CB 1.234 30.990 29.700 0.094 0.000 1.098 71 E HN 0.442 nan 8.360 nan 0.000 0.397 72 L N 4.395 125.776 121.223 0.264 0.000 2.089 72 L HA -0.237 4.106 4.340 0.005 0.000 0.213 72 L C 1.166 178.113 176.870 0.127 0.000 1.079 72 L CA 2.073 57.063 54.840 0.250 0.000 0.758 72 L CB -0.199 41.934 42.059 0.122 0.000 0.891 72 L HN 0.654 nan 8.230 nan 0.000 0.433 73 E N -0.183 120.062 120.200 0.075 0.000 2.160 73 E HA -0.205 4.148 4.350 0.005 0.000 0.195 73 E C 1.235 177.855 176.600 0.033 0.000 0.991 73 E CA 1.413 57.838 56.400 0.042 0.000 0.810 73 E CB -0.467 29.250 29.700 0.029 0.000 0.742 73 E HN 0.771 nan 8.360 nan 0.000 0.466 74 D N -0.205 120.216 120.400 0.036 0.000 2.388 74 D HA 0.040 4.683 4.640 0.005 0.000 0.221 74 D C 1.103 177.401 176.300 -0.005 0.000 1.133 74 D CA 0.027 54.035 54.000 0.013 0.000 0.831 74 D CB 0.614 41.419 40.800 0.009 0.000 0.962 74 D HN 0.076 nan 8.370 nan 0.000 0.502 75 V N 0.434 120.353 119.914 0.009 0.000 2.784 75 V HA 0.164 4.287 4.120 0.005 0.000 0.231 75 V C 0.835 176.925 176.094 -0.008 0.000 1.128 75 V CA 0.073 62.354 62.300 -0.032 0.000 1.178 75 V CB 0.487 32.287 31.823 -0.038 0.000 0.943 75 V HN 0.186 nan 8.190 nan 0.000 0.500 76 L N 2.067 123.309 121.223 0.032 0.000 2.276 76 L HA 0.445 4.788 4.340 0.005 0.000 0.286 76 L C -0.585 176.286 176.870 0.002 0.000 1.061 76 L CA -0.044 54.803 54.840 0.011 0.000 0.807 76 L CB 0.422 42.492 42.059 0.018 0.000 1.177 76 L HN 0.105 nan 8.230 nan 0.000 0.429 77 K N 4.515 124.909 120.400 -0.011 0.000 2.371 77 K HA 0.674 4.997 4.320 0.005 0.000 0.251 77 K C -1.065 175.523 176.600 -0.019 0.000 0.934 77 K CA -0.609 55.672 56.287 -0.011 0.000 0.798 77 K CB 2.150 34.644 32.500 -0.011 0.000 1.204 77 K HN 0.644 nan 8.250 nan 0.000 0.427 78 A N 1.352 124.163 122.820 -0.016 0.000 2.312 78 A HA 0.840 5.164 4.320 0.005 0.000 0.328 78 A C 0.188 177.762 177.584 -0.017 0.000 1.158 78 A CA -0.166 51.857 52.037 -0.022 0.000 0.821 78 A CB 1.297 20.284 19.000 -0.022 0.000 1.170 78 A HN 0.730 nan 8.150 nan 0.000 0.490 79 G N -0.914 107.869 108.800 -0.028 0.000 3.257 79 G HA2 0.455 4.418 3.960 0.005 0.000 0.205 79 G HA3 0.455 4.418 3.960 0.005 0.000 0.205 79 G C -0.577 174.332 174.900 0.016 0.000 1.234 79 G CA -0.749 44.340 45.100 -0.019 0.000 0.918 79 G HN 0.880 nan 8.290 nan 0.000 0.602 80 Y N 1.072 121.327 120.300 -0.076 0.000 2.954 80 Y HA 0.182 4.735 4.550 0.005 0.000 0.351 80 Y C 1.458 177.343 175.900 -0.026 0.000 1.282 80 Y CA 1.733 59.820 58.100 -0.022 0.000 1.614 80 Y CB 0.102 38.547 38.460 -0.026 0.000 1.183 80 Y HN 1.453 nan 8.280 nan 0.000 0.566 81 G N 3.623 112.060 108.800 -0.604 0.000 2.160 81 G HA2 -0.144 3.819 3.960 0.005 0.000 0.251 81 G HA3 -0.144 3.819 3.960 0.005 0.000 0.251 81 G C 0.765 175.523 174.900 -0.236 0.000 1.008 81 G CA 0.509 45.291 45.100 -0.530 0.000 0.724 81 G HN 2.156 nan 8.290 nan 0.000 0.514 82 G N -2.176 106.539 108.800 -0.142 0.000 2.341 82 G HA2 -0.010 3.953 3.960 0.005 0.000 0.292 82 G HA3 -0.010 3.953 3.960 0.005 0.000 0.292 82 G C 0.394 175.252 174.900 -0.070 0.000 1.021 82 G CA 0.547 45.600 45.100 -0.078 0.000 0.905 82 G HN 1.650 nan 8.290 nan 0.000 0.508 83 V N 1.625 121.490 119.914 -0.082 0.000 2.432 83 V HA 0.283 4.406 4.120 0.005 0.000 0.271 83 V C 0.713 176.779 176.094 -0.048 0.000 1.046 83 V CA -0.785 61.479 62.300 -0.062 0.000 0.945 83 V CB 1.281 33.061 31.823 -0.072 0.000 0.992 83 V HN 0.299 nan 8.190 nan 0.000 0.471 84 K N 3.392 123.768 120.400 -0.040 0.000 2.295 84 K HA 0.454 4.777 4.320 0.005 0.000 0.270 84 K C -0.518 176.055 176.600 -0.046 0.000 1.011 84 K CA -0.118 56.144 56.287 -0.042 0.000 0.953 84 K CB 0.937 33.407 32.500 -0.049 0.000 0.956 84 K HN 0.665 nan 8.250 nan 0.000 0.477 85 C N 1.183 120.457 119.300 -0.043 0.000 2.608 85 C HA 0.539 5.002 4.460 0.005 0.000 0.325 85 C C -0.853 174.116 174.990 -0.034 0.000 1.147 85 C CA -0.867 58.126 59.018 -0.041 0.000 1.359 85 C CB 1.475 29.190 27.740 -0.043 0.000 1.912 85 C HN 0.540 nan 8.230 nan 0.000 0.466 86 V N 1.751 121.647 119.914 -0.031 0.000 2.655 86 V HA 0.477 4.601 4.120 0.005 0.000 0.301 86 V C -0.850 175.237 176.094 -0.010 0.000 1.082 86 V CA -0.418 61.868 62.300 -0.022 0.000 0.899 86 V CB 1.759 33.574 31.823 -0.013 0.000 1.014 86 V HN 0.801 nan 8.190 nan 0.000 0.429 87 E N 2.368 122.558 120.200 -0.017 0.000 2.115 87 E HA 0.465 4.818 4.350 0.005 0.000 0.282 87 E C 1.044 177.636 176.600 -0.013 0.000 0.987 87 E CA 0.290 56.685 56.400 -0.008 0.000 0.797 87 E CB 1.786 31.477 29.700 -0.014 0.000 1.086 87 E HN 0.815 nan 8.360 nan 0.000 0.397 88 S N 2.934 118.638 115.700 0.006 0.000 2.446 88 S HA 0.294 4.767 4.470 0.005 0.000 0.225 88 S C 0.966 175.558 174.600 -0.013 0.000 1.016 88 S CA 0.162 58.361 58.200 -0.002 0.000 0.943 88 S CB -0.307 62.912 63.200 0.031 0.000 0.786 88 S HN 0.890 nan 8.310 nan 0.000 0.508 89 G N -0.314 108.485 108.800 -0.002 0.000 2.712 89 G HA2 0.345 4.308 3.960 0.005 0.000 0.686 89 G HA3 0.345 4.308 3.960 0.005 0.000 0.686 89 G C -0.060 174.841 174.900 0.003 0.000 1.181 89 G CA -0.661 44.436 45.100 -0.005 0.000 0.762 89 G HN 0.908 nan 8.290 nan 0.000 0.641 90 G N 1.017 109.824 108.800 0.011 0.000 2.537 90 G HA2 0.878 4.841 3.960 0.005 0.000 0.297 90 G HA3 0.878 4.841 3.960 0.005 0.000 0.297 90 G C -1.893 173.009 174.900 0.004 0.000 1.310 90 G CA -0.536 44.578 45.100 0.023 0.000 1.027 90 G HN 0.785 nan 8.290 nan 0.000 0.505 91 P HA 0.152 nan 4.420 nan 0.000 0.278 91 P C -0.379 176.926 177.300 0.009 0.000 1.238 91 P CA -0.378 62.722 63.100 0.001 0.000 0.794 91 P CB 1.322 33.025 31.700 0.005 0.000 0.955 92 E N 3.247 123.448 120.200 0.002 0.000 2.406 92 E HA 0.071 4.424 4.350 0.005 0.000 0.258 92 E C -1.932 174.674 176.600 0.010 0.000 1.043 92 E CA -1.601 54.801 56.400 0.004 0.000 0.929 92 E CB -0.107 29.593 29.700 -0.000 0.000 0.969 92 E HN 0.234 nan 8.360 nan 0.000 0.462 93 P HA -0.038 nan 4.420 nan 0.000 0.260 93 P C 0.406 177.716 177.300 0.016 0.000 1.185 93 P CA 1.098 64.209 63.100 0.018 0.000 0.763 93 P CB 0.403 32.112 31.700 0.016 0.000 0.776 94 G N 1.705 110.518 108.800 0.020 0.000 2.199 94 G HA2 -0.275 3.688 3.960 0.005 0.000 0.254 94 G HA3 -0.275 3.688 3.960 0.005 0.000 0.254 94 G C 0.664 175.574 174.900 0.016 0.000 0.982 94 G CA 0.213 45.324 45.100 0.019 0.000 0.632 94 G HN 0.500 nan 8.290 nan 0.000 0.529 95 V N -0.137 119.785 119.914 0.013 0.000 3.159 95 V HA 0.574 4.698 4.120 0.005 0.000 0.234 95 V C 1.766 177.864 176.094 0.006 0.000 1.313 95 V CA 1.690 63.995 62.300 0.009 0.000 1.271 95 V CB 0.512 32.339 31.823 0.006 0.000 1.053 95 V HN 0.884 nan 8.190 nan 0.000 0.476 96 G N -0.929 107.873 108.800 0.003 0.000 2.477 96 G HA2 0.383 4.346 3.960 0.005 0.000 0.304 96 G HA3 0.383 4.346 3.960 0.005 0.000 0.304 96 G C -0.592 174.302 174.900 -0.010 0.000 1.175 96 G CA 0.047 45.144 45.100 -0.006 0.000 0.907 96 G HN 0.354 nan 8.290 nan 0.000 0.509 97 C N 0.871 120.154 119.300 -0.028 0.000 2.466 97 C HA 0.597 5.060 4.460 0.005 0.000 0.379 97 C C 1.965 176.895 174.990 -0.101 0.000 1.251 97 C CA 0.165 59.151 59.018 -0.052 0.000 2.263 97 C CB 0.549 28.254 27.740 -0.057 0.000 2.511 97 C HN 0.937 nan 8.230 nan 0.000 0.573 98 A N 4.131 126.844 122.820 -0.179 0.000 1.969 98 A HA 0.099 4.422 4.320 0.005 0.000 0.218 98 A C 2.163 179.546 177.584 -0.336 0.000 1.169 98 A CA 2.022 53.876 52.037 -0.305 0.000 0.635 98 A CB -1.198 17.395 19.000 -0.678 0.000 0.810 98 A HN 1.361 nan 8.150 nan 0.000 0.445 99 G N 0.024 108.631 108.800 -0.323 0.000 2.491 99 G HA2 -0.312 3.651 3.960 0.005 0.000 0.218 99 G HA3 -0.312 3.651 3.960 0.005 0.000 0.218 99 G C 1.728 176.542 174.900 -0.143 0.000 1.180 99 G CA 1.106 46.066 45.100 -0.234 0.000 0.774 99 G HN 0.598 nan 8.290 nan 0.000 0.562 100 R N 0.112 120.550 120.500 -0.103 0.000 2.119 100 R HA -0.101 4.242 4.340 0.005 0.000 0.246 100 R C 2.899 179.168 176.300 -0.051 0.000 1.146 100 R CA 1.252 57.315 56.100 -0.062 0.000 0.962 100 R CB -0.762 29.510 30.300 -0.047 0.000 0.863 100 R HN 0.381 nan 8.270 nan 0.000 0.442 101 G N 0.274 109.035 108.800 -0.064 0.000 2.442 101 G HA2 -0.213 3.751 3.960 0.005 0.000 0.219 101 G HA3 -0.213 3.751 3.960 0.005 0.000 0.219 101 G C 1.442 176.324 174.900 -0.030 0.000 1.141 101 G CA 0.912 45.984 45.100 -0.046 0.000 0.763 101 G HN 0.164 nan 8.290 nan 0.000 0.554 102 V N 0.522 120.405 119.914 -0.051 0.000 2.379 102 V HA -0.053 4.070 4.120 0.005 0.000 0.245 102 V C 2.544 178.643 176.094 0.007 0.000 1.044 102 V CA 1.211 63.498 62.300 -0.021 0.000 1.036 102 V CB -0.335 31.445 31.823 -0.073 0.000 0.664 102 V HN 0.310 nan 8.190 nan 0.000 0.453 103 I N 1.369 121.926 120.570 -0.021 0.000 2.202 103 I HA -0.220 3.954 4.170 0.005 0.000 0.242 103 I C 2.724 178.865 176.117 0.040 0.000 1.091 103 I CA 2.398 63.697 61.300 -0.002 0.000 1.368 103 I CB -0.596 37.387 38.000 -0.028 0.000 1.058 103 I HN 0.534 nan 8.210 nan 0.000 0.410 104 T N -1.019 113.556 114.554 0.034 0.000 2.803 104 T HA -0.132 4.221 4.350 0.005 0.000 0.269 104 T C 1.896 176.663 174.700 0.112 0.000 1.052 104 T CA 1.139 63.277 62.100 0.062 0.000 1.136 104 T CB -0.945 67.941 68.868 0.029 0.000 0.864 104 T HN 0.335 nan 8.240 nan 0.000 0.467 105 A N 1.182 124.058 122.820 0.095 0.000 2.016 105 A HA 0.231 4.554 4.320 0.005 0.000 0.217 105 A C 2.305 180.030 177.584 0.236 0.000 1.162 105 A CA 0.499 52.617 52.037 0.136 0.000 0.662 105 A CB -0.464 18.586 19.000 0.083 0.000 0.812 105 A HN 0.457 nan 8.150 nan 0.000 0.450 106 I N 0.839 121.546 120.570 0.228 0.000 2.163 106 I HA -0.233 3.940 4.170 0.005 0.000 0.240 106 I C 1.922 178.224 176.117 0.307 0.000 1.081 106 I CA 1.563 63.056 61.300 0.323 0.000 1.353 106 I CB -1.927 36.186 38.000 0.189 0.000 1.054 106 I HN 0.427 nan 8.210 nan 0.000 0.407 107 N N 0.517 119.334 118.700 0.195 0.000 2.149 107 N HA -0.244 4.499 4.740 0.005 0.000 0.188 107 N C 1.907 177.529 175.510 0.187 0.000 1.019 107 N CA 1.056 54.198 53.050 0.153 0.000 0.857 107 N CB -0.315 38.238 38.487 0.110 0.000 0.997 107 N HN 0.210 nan 8.380 nan 0.000 0.426 108 F N 1.129 121.126 119.950 0.079 0.000 2.293 108 F HA -0.003 4.528 4.527 0.006 0.000 0.300 108 F C 1.667 177.509 175.800 0.070 0.000 1.086 108 F CA 0.794 58.830 58.000 0.059 0.000 1.375 108 F CB 0.155 39.178 39.000 0.038 0.000 1.045 108 F HN 0.005 nan 8.300 nan 0.000 0.516 109 L N -0.130 121.248 121.223 0.259 0.000 2.446 109 L HA -0.004 4.340 4.340 0.005 0.000 0.219 109 L C 1.936 178.942 176.870 0.226 0.000 1.116 109 L CA 1.145 56.062 54.840 0.129 0.000 0.844 109 L CB -0.923 41.153 42.059 0.027 0.000 0.970 109 L HN 0.271 nan 8.230 nan 0.000 0.457 110 E N -0.313 120.086 120.200 0.332 0.000 2.102 110 E HA -0.123 4.230 4.350 0.005 0.000 0.190 110 E C 1.739 178.380 176.600 0.069 0.000 0.971 110 E CA 0.324 56.884 56.400 0.266 0.000 0.821 110 E CB 0.245 30.023 29.700 0.130 0.000 0.777 110 E HN 0.453 nan 8.360 nan 0.000 0.460 111 E N 1.331 121.526 120.200 -0.008 0.000 2.023 111 E HA -0.183 4.170 4.350 0.005 0.000 0.196 111 E C 1.164 177.668 176.600 -0.159 0.000 1.003 111 E CA 1.058 57.402 56.400 -0.093 0.000 0.809 111 E CB 0.043 29.652 29.700 -0.152 0.000 0.755 111 E HN 0.201 nan 8.360 nan 0.000 0.449 112 E N -0.264 119.760 120.200 -0.292 0.000 2.320 112 E HA 0.078 4.431 4.350 0.005 0.000 0.189 112 E C 0.424 176.940 176.600 -0.140 0.000 1.100 112 E CA 0.132 56.370 56.400 -0.270 0.000 1.009 112 E CB 0.277 29.683 29.700 -0.491 0.000 1.145 112 E HN 0.408 nan 8.360 nan 0.000 0.454 113 G N 1.586 110.346 108.800 -0.067 0.000 2.337 113 G HA2 -0.397 3.566 3.960 0.005 0.000 0.290 113 G HA3 -0.397 3.566 3.960 0.005 0.000 0.290 113 G C 1.017 175.913 174.900 -0.008 0.000 1.003 113 G CA 0.534 45.631 45.100 -0.004 0.000 0.825 113 G HN 0.471 nan 8.290 nan 0.000 0.509 114 A N -1.311 121.476 122.820 -0.055 0.000 2.121 114 A HA 0.212 4.535 4.320 0.005 0.000 0.218 114 A C 1.777 179.294 177.584 -0.112 0.000 1.154 114 A CA 1.699 53.678 52.037 -0.097 0.000 0.679 114 A CB -0.260 18.650 19.000 -0.149 0.000 0.795 114 A HN 0.669 nan 8.150 nan 0.000 0.458 115 Y N 0.571 120.870 120.300 -0.002 0.000 2.293 115 Y HA -0.181 4.372 4.550 0.005 0.000 0.291 115 Y C 2.536 178.432 175.900 -0.006 0.000 1.137 115 Y CA 1.576 59.677 58.100 0.003 0.000 1.202 115 Y CB 0.174 38.642 38.460 0.014 0.000 0.990 115 Y HN 0.645 nan 8.280 nan 0.000 0.537 116 E N -0.188 120.096 120.200 0.140 0.000 2.452 116 E HA 0.016 4.369 4.350 0.005 0.000 0.197 116 E C 0.232 176.851 176.600 0.031 0.000 1.022 116 E CA 0.122 56.565 56.400 0.071 0.000 0.890 116 E CB -0.181 29.551 29.700 0.053 0.000 0.918 116 E HN 0.330 nan 8.360 nan 0.000 0.496 117 D N 1.089 121.500 120.400 0.017 0.000 2.352 117 D HA -0.055 4.588 4.640 0.005 0.000 0.238 117 D C -0.387 175.912 176.300 -0.001 0.000 1.286 117 D CA -0.121 53.878 54.000 -0.002 0.000 0.923 117 D CB 0.635 41.426 40.800 -0.016 0.000 1.146 117 D HN -0.173 nan 8.370 nan 0.000 0.471 118 D N 0.499 120.894 120.400 -0.007 0.000 2.317 118 D HA 0.345 4.988 4.640 0.005 0.000 0.252 118 D C -0.883 175.413 176.300 -0.006 0.000 1.174 118 D CA 0.023 54.018 54.000 -0.007 0.000 0.866 118 D CB 0.654 41.448 40.800 -0.010 0.000 1.127 118 D HN 0.123 nan 8.370 nan 0.000 0.467 119 L N 2.619 123.842 121.223 -0.001 0.000 2.543 119 L HA 0.190 4.533 4.340 0.005 0.000 0.265 119 L C 0.208 177.073 176.870 -0.008 0.000 0.945 119 L CA -0.351 54.496 54.840 0.012 0.000 0.869 119 L CB 2.211 44.282 42.059 0.020 0.000 1.294 119 L HN 0.174 nan 8.230 nan 0.000 0.405 120 D N 2.437 122.830 120.400 -0.011 0.000 2.346 120 D HA 0.215 4.858 4.640 0.005 0.000 0.206 120 D C -0.537 175.566 176.300 -0.328 0.000 1.001 120 D CA 0.843 54.746 54.000 -0.161 0.000 0.871 120 D CB 0.311 41.008 40.800 -0.171 0.000 0.943 120 D HN 0.189 nan 8.370 nan 0.000 0.518 121 F N -0.134 119.836 119.950 0.033 0.000 2.608 121 F HA 0.418 4.948 4.527 0.005 0.000 0.309 121 F C -0.956 174.845 175.800 0.001 0.000 1.103 121 F CA -1.344 56.668 58.000 0.020 0.000 0.954 121 F CB 2.299 41.380 39.000 0.135 0.000 1.267 121 F HN -0.339 nan 8.300 nan 0.000 0.444 122 V N 3.613 123.602 119.914 0.125 0.000 2.735 122 V HA 0.663 4.787 4.120 0.005 0.000 0.310 122 V C -1.784 174.133 176.094 -0.294 0.000 1.061 122 V CA -0.705 61.568 62.300 -0.044 0.000 0.913 122 V CB 2.074 33.867 31.823 -0.050 0.000 1.005 122 V HN 0.597 nan 8.190 nan 0.000 0.428 123 F N 5.570 125.397 119.950 -0.205 0.000 2.539 123 F HA 0.635 5.164 4.527 0.004 0.000 0.318 123 F C -0.949 174.708 175.800 -0.239 0.000 1.135 123 F CA -0.492 57.427 58.000 -0.135 0.000 0.915 123 F CB 2.022 40.979 39.000 -0.072 0.000 1.176 123 F HN 0.425 nan 8.300 nan 0.000 0.440 124 Y N 1.935 122.372 120.300 0.228 0.000 2.335 124 Y HA 0.266 4.819 4.550 0.006 0.000 0.338 124 Y C -0.025 175.924 175.900 0.083 0.000 0.977 124 Y CA -1.003 57.173 58.100 0.127 0.000 1.114 124 Y CB 1.096 39.604 38.460 0.080 0.000 1.182 124 Y HN 0.407 nan 8.280 nan 0.000 0.463 125 D N 3.974 124.474 120.400 0.167 0.000 2.380 125 D HA 0.376 5.019 4.640 0.005 0.000 0.230 125 D C -1.309 174.977 176.300 -0.024 0.000 1.154 125 D CA 0.074 54.109 54.000 0.057 0.000 0.859 125 D CB 0.921 41.741 40.800 0.034 0.000 1.045 125 D HN 0.334 nan 8.370 nan 0.000 0.495 126 V N 4.719 124.515 119.914 -0.198 0.000 2.638 126 V HA 0.283 4.406 4.120 0.005 0.000 0.306 126 V C 0.261 176.154 176.094 -0.336 0.000 1.052 126 V CA -1.098 60.983 62.300 -0.366 0.000 0.885 126 V CB 1.905 33.125 31.823 -1.004 0.000 0.999 126 V HN 0.443 nan 8.190 nan 0.000 0.424 127 L N 3.487 124.600 121.223 -0.183 0.000 2.410 127 L HA 0.562 4.905 4.340 0.005 0.000 0.273 127 L C 1.214 177.989 176.870 -0.158 0.000 1.152 127 L CA 0.697 55.409 54.840 -0.212 0.000 0.855 127 L CB 1.094 42.936 42.059 -0.361 0.000 1.129 127 L HN 0.845 nan 8.230 nan 0.000 0.463 128 G N 2.794 111.583 108.800 -0.018 0.000 3.393 128 G HA2 -0.003 3.960 3.960 0.005 0.000 0.255 128 G HA3 -0.003 3.960 3.960 0.005 0.000 0.255 128 G C 0.741 175.646 174.900 0.010 0.000 1.097 128 G CA -0.014 45.150 45.100 0.106 0.000 0.780 128 G HN 0.784 nan 8.290 nan 0.000 0.540 129 D N 0.423 120.772 120.400 -0.085 0.000 2.078 129 D HA -0.075 4.568 4.640 0.005 0.000 0.193 129 D C 0.772 177.065 176.300 -0.010 0.000 0.990 129 D CA 1.016 54.991 54.000 -0.042 0.000 0.827 129 D CB 0.253 40.999 40.800 -0.089 0.000 0.975 129 D HN 0.076 nan 8.370 nan 0.000 0.451 130 V N 1.920 121.779 119.914 -0.091 0.000 2.394 130 V HA 0.182 4.305 4.120 0.005 0.000 0.282 130 V C 0.177 176.309 176.094 0.063 0.000 1.031 130 V CA -0.493 61.814 62.300 0.012 0.000 0.881 130 V CB 2.022 33.873 31.823 0.046 0.000 0.982 130 V HN -0.134 nan 8.190 nan 0.000 0.451 131 V N 5.000 124.974 119.914 0.099 0.000 2.239 131 V HA 0.311 4.435 4.120 0.005 0.000 0.267 131 V C 0.296 176.474 176.094 0.141 0.000 1.056 131 V CA -0.494 61.886 62.300 0.133 0.000 0.830 131 V CB 0.318 32.173 31.823 0.053 0.000 1.090 131 V HN 1.074 nan 8.190 nan 0.000 0.459 132 C N 1.515 120.946 119.300 0.217 0.000 2.564 132 C HA 0.882 5.345 4.460 0.005 0.000 0.381 132 C C 2.036 177.122 174.990 0.160 0.000 1.297 132 C CA 0.168 59.291 59.018 0.175 0.000 1.846 132 C CB 1.212 29.067 27.740 0.192 0.000 2.198 132 C HN 0.722 nan 8.230 nan 0.000 0.507 133 G N 0.418 109.282 108.800 0.107 0.000 2.432 133 G HA2 0.122 4.085 3.960 0.005 0.000 0.219 133 G HA3 0.122 4.085 3.960 0.005 0.000 0.219 133 G C 1.441 176.351 174.900 0.016 0.000 1.135 133 G CA 1.224 46.370 45.100 0.077 0.000 0.767 133 G HN 1.328 nan 8.290 nan 0.000 0.550 134 G N 0.633 109.419 108.800 -0.024 0.000 2.480 134 G HA2 -0.190 3.773 3.960 0.005 0.000 0.216 134 G HA3 -0.190 3.773 3.960 0.005 0.000 0.216 134 G C 1.525 176.214 174.900 -0.351 0.000 1.200 134 G CA 0.786 45.758 45.100 -0.214 0.000 0.782 134 G HN 0.387 nan 8.290 nan 0.000 0.554 135 F N 1.280 121.265 119.950 0.058 0.000 2.661 135 F HA 0.311 4.839 4.527 0.003 0.000 0.298 135 F C 2.660 178.560 175.800 0.167 0.000 1.137 135 F CA 0.503 58.559 58.000 0.093 0.000 1.454 135 F CB 0.302 39.378 39.000 0.127 0.000 1.103 135 F HN 0.229 nan 8.300 nan 0.000 0.577 136 A N -0.700 122.249 122.820 0.214 0.000 2.307 136 A HA 0.054 4.377 4.320 0.005 0.000 0.218 136 A C 1.902 179.457 177.584 -0.047 0.000 1.228 136 A CA 0.089 52.195 52.037 0.116 0.000 0.857 136 A CB -0.544 18.511 19.000 0.091 0.000 0.897 136 A HN 0.252 nan 8.150 nan 0.000 0.495 137 M N 1.055 120.615 119.600 -0.067 0.000 2.082 137 M HA -0.079 4.404 4.480 0.005 0.000 0.258 137 M C -1.118 175.065 176.300 -0.195 0.000 1.069 137 M CA 1.866 57.081 55.300 -0.142 0.000 1.102 137 M CB -1.019 31.498 32.600 -0.138 0.000 1.336 137 M HN 0.160 nan 8.290 nan 0.000 0.404 138 P HA -0.037 nan 4.420 nan 0.000 0.223 138 P C 1.451 178.599 177.300 -0.253 0.000 1.151 138 P CA 1.217 64.134 63.100 -0.306 0.000 0.787 138 P CB -0.166 31.243 31.700 -0.486 0.000 0.788 139 I N -0.996 119.432 120.570 -0.236 0.000 2.400 139 I HA -0.105 4.068 4.170 0.005 0.000 0.248 139 I C 2.662 178.412 176.117 -0.611 0.000 1.109 139 I CA 0.895 61.999 61.300 -0.326 0.000 1.425 139 I CB -0.266 37.567 38.000 -0.279 0.000 1.094 139 I HN -0.144 nan 8.210 nan 0.000 0.425 140 R N 1.217 121.250 120.500 -0.778 0.000 2.075 140 R HA -0.124 4.219 4.340 0.005 0.000 0.232 140 R C 1.240 177.296 176.300 -0.407 0.000 1.126 140 R CA 1.274 56.812 56.100 -0.937 0.000 0.963 140 R CB 0.128 30.095 30.300 -0.556 0.000 0.858 140 R HN 0.166 nan 8.270 nan 0.000 0.435 141 E N 0.860 120.893 120.200 -0.280 0.000 2.335 141 E HA -0.019 4.334 4.350 0.005 0.000 0.191 141 E C -0.443 176.061 176.600 -0.159 0.000 1.077 141 E CA -0.137 56.157 56.400 -0.176 0.000 1.010 141 E CB -0.248 29.364 29.700 -0.146 0.000 1.141 141 E HN 0.303 nan 8.360 nan 0.000 0.452 142 N N 1.390 119.984 118.700 -0.176 0.000 2.708 142 N HA -0.207 4.536 4.740 0.005 0.000 0.251 142 N C 0.664 176.100 175.510 -0.123 0.000 1.017 142 N CA 0.462 53.432 53.050 -0.133 0.000 0.742 142 N CB -0.185 38.251 38.487 -0.085 0.000 0.943 142 N HN -0.021 nan 8.380 nan 0.000 0.539 143 K N -0.978 119.324 120.400 -0.163 0.000 2.393 143 K HA 0.305 4.628 4.320 0.005 0.000 0.193 143 K C -0.089 176.464 176.600 -0.080 0.000 1.026 143 K CA 0.739 56.935 56.287 -0.151 0.000 1.064 143 K CB 0.573 32.928 32.500 -0.242 0.000 0.833 143 K HN 0.377 nan 8.250 nan 0.000 0.521 144 A N 0.970 123.735 122.820 -0.091 0.000 2.411 144 A HA 0.371 4.694 4.320 0.005 0.000 0.285 144 A C 0.038 177.613 177.584 -0.015 0.000 1.129 144 A CA -0.484 51.559 52.037 0.010 0.000 0.736 144 A CB 1.241 20.250 19.000 0.015 0.000 1.186 144 A HN -0.093 nan 8.150 nan 0.000 0.445 145 Q N 0.824 120.627 119.800 0.005 0.000 2.302 145 Q HA 0.092 4.435 4.340 0.005 0.000 0.202 145 Q C -0.205 175.767 176.000 -0.046 0.000 0.936 145 Q CA 1.385 57.177 55.803 -0.018 0.000 0.886 145 Q CB 0.375 29.112 28.738 -0.002 0.000 0.986 145 Q HN 0.830 nan 8.270 nan 0.000 0.487 146 E N 0.439 120.609 120.200 -0.051 0.000 2.186 146 E HA 0.260 4.613 4.350 0.005 0.000 0.255 146 E C -0.906 175.493 176.600 -0.334 0.000 0.881 146 E CA -0.355 55.928 56.400 -0.195 0.000 0.752 146 E CB 1.403 31.054 29.700 -0.083 0.000 1.176 146 E HN 0.036 nan 8.360 nan 0.000 0.421 147 I N 3.157 123.496 120.570 -0.384 0.000 2.342 147 I HA 0.208 4.381 4.170 0.005 0.000 0.291 147 I C -0.550 175.276 176.117 -0.485 0.000 1.010 147 I CA -0.603 60.544 61.300 -0.256 0.000 1.308 147 I CB 0.017 37.910 38.000 -0.180 0.000 1.400 147 I HN 0.478 nan 8.210 nan 0.000 0.488 148 Y N 6.193 126.607 120.300 0.190 0.000 2.376 148 Y HA 0.466 5.019 4.550 0.005 0.000 0.326 148 Y C 0.305 176.309 175.900 0.173 0.000 0.970 148 Y CA -0.670 57.532 58.100 0.169 0.000 1.248 148 Y CB 1.231 39.809 38.460 0.198 0.000 1.117 148 Y HN 0.336 nan 8.280 nan 0.000 0.476 149 I N 4.645 125.353 120.570 0.231 0.000 2.312 149 I HA 0.262 4.435 4.170 0.005 0.000 0.291 149 I C -0.308 175.906 176.117 0.163 0.000 1.031 149 I CA -0.783 60.627 61.300 0.183 0.000 1.293 149 I CB 0.602 38.663 38.000 0.100 0.000 1.403 149 I HN 0.212 nan 8.210 nan 0.000 0.484 150 V N 6.200 126.205 119.914 0.151 0.000 2.649 150 V HA 0.387 4.510 4.120 0.005 0.000 0.292 150 V C 0.396 176.535 176.094 0.075 0.000 1.055 150 V CA -0.272 62.089 62.300 0.101 0.000 1.023 150 V CB 0.914 32.786 31.823 0.083 0.000 0.992 150 V HN 1.082 nan 8.190 nan 0.000 0.480 151 C N 1.755 121.086 119.300 0.050 0.000 3.254 151 C HA 0.989 5.452 4.460 0.005 0.000 0.374 151 C C -0.357 174.646 174.990 0.021 0.000 1.710 151 C CA -0.187 58.854 59.018 0.039 0.000 1.149 151 C CB 1.250 29.017 27.740 0.045 0.000 2.019 151 C HN 1.171 nan 8.230 nan 0.000 0.427 152 S N -1.287 114.428 115.700 0.025 0.000 2.627 152 S HA 0.617 5.091 4.470 0.005 0.000 0.268 152 S C -0.470 174.150 174.600 0.033 0.000 1.130 152 S CA 0.146 58.361 58.200 0.025 0.000 0.819 152 S CB 0.513 63.719 63.200 0.009 0.000 1.100 152 S HN 2.457 nan 8.310 nan 0.000 0.465 153 G N 0.466 109.293 108.800 0.045 0.000 2.821 153 G HA2 0.478 4.442 3.960 0.005 0.000 0.289 153 G HA3 0.478 4.442 3.960 0.005 0.000 0.289 153 G C -0.240 174.681 174.900 0.035 0.000 0.771 153 G CA 0.115 45.237 45.100 0.037 0.000 1.908 153 G HN 0.679 nan 8.290 nan 0.000 0.539 154 E N 2.602 122.819 120.200 0.029 0.000 2.422 154 E HA 0.090 4.443 4.350 0.005 0.000 0.289 154 E C 0.764 177.384 176.600 0.032 0.000 0.985 154 E CA -0.771 55.645 56.400 0.028 0.000 0.812 154 E CB 1.388 31.102 29.700 0.023 0.000 1.226 154 E HN 0.143 nan 8.360 nan 0.000 0.419 155 M N 3.900 123.517 119.600 0.028 0.000 2.352 155 M HA -0.218 4.265 4.480 0.005 0.000 0.260 155 M C 1.645 177.980 176.300 0.058 0.000 1.068 155 M CA 2.402 57.723 55.300 0.034 0.000 1.082 155 M CB -0.697 31.907 32.600 0.006 0.000 1.262 155 M HN 0.748 nan 8.290 nan 0.000 0.444 156 M N -0.011 119.607 119.600 0.031 0.000 2.144 156 M HA -0.099 4.384 4.480 0.005 0.000 0.260 156 M C 2.090 178.457 176.300 0.111 0.000 1.067 156 M CA 2.121 57.453 55.300 0.053 0.000 1.095 156 M CB -1.190 31.412 32.600 0.003 0.000 1.365 156 M HN 0.512 nan 8.290 nan 0.000 0.406 157 A N -1.195 121.669 122.820 0.074 0.000 1.968 157 A HA -0.128 4.195 4.320 0.005 0.000 0.217 157 A C 2.159 179.789 177.584 0.077 0.000 1.169 157 A CA 1.490 53.568 52.037 0.069 0.000 0.638 157 A CB -0.523 18.504 19.000 0.045 0.000 0.812 157 A HN 0.524 nan 8.150 nan 0.000 0.446 158 M N -2.479 117.170 119.600 0.082 0.000 2.123 158 M HA -0.048 4.436 4.480 0.005 0.000 0.263 158 M C 2.205 178.563 176.300 0.097 0.000 1.069 158 M CA 1.648 56.990 55.300 0.071 0.000 1.133 158 M CB -0.506 32.128 32.600 0.058 0.000 1.356 158 M HN 0.599 nan 8.290 nan 0.000 0.415 159 Y N 1.317 121.619 120.300 0.003 0.000 2.053 159 Y HA -0.373 4.182 4.550 0.008 0.000 0.277 159 Y C 2.462 178.365 175.900 0.005 0.000 1.159 159 Y CA 2.120 60.221 58.100 0.003 0.000 1.125 159 Y CB -0.418 38.044 38.460 0.003 0.000 0.969 159 Y HN 0.202 nan 8.280 nan 0.000 0.492 160 A N 0.831 123.735 122.820 0.140 0.000 1.869 160 A HA -0.335 3.989 4.320 0.005 0.000 0.218 160 A C 2.438 180.007 177.584 -0.026 0.000 1.203 160 A CA 2.841 54.904 52.037 0.045 0.000 0.638 160 A CB -1.839 17.220 19.000 0.099 0.000 0.831 160 A HN 0.756 nan 8.150 nan 0.000 0.450 161 A N -0.105 122.719 122.820 0.007 0.000 1.917 161 A HA -0.294 4.030 4.320 0.005 0.000 0.219 161 A C 2.101 179.652 177.584 -0.055 0.000 1.182 161 A CA 2.136 54.169 52.037 -0.006 0.000 0.633 161 A CB -0.879 18.131 19.000 0.017 0.000 0.819 161 A HN 0.768 nan 8.150 nan 0.000 0.448 162 N N -0.339 118.312 118.700 -0.083 0.000 2.142 162 N HA -0.175 4.568 4.740 0.005 0.000 0.186 162 N C 1.505 176.916 175.510 -0.164 0.000 1.023 162 N CA 1.722 54.704 53.050 -0.114 0.000 0.852 162 N CB -0.268 38.151 38.487 -0.114 0.000 0.998 162 N HN 0.605 nan 8.380 nan 0.000 0.424 163 N N 0.427 118.976 118.700 -0.251 0.000 2.244 163 N HA 0.009 4.752 4.740 0.005 0.000 0.183 163 N C 1.817 177.236 175.510 -0.152 0.000 1.016 163 N CA 0.844 53.745 53.050 -0.249 0.000 0.866 163 N CB 0.026 38.292 38.487 -0.367 0.000 0.980 163 N HN 0.278 nan 8.380 nan 0.000 0.430 164 I N 0.053 120.543 120.570 -0.133 0.000 2.286 164 I HA -0.234 3.939 4.170 0.005 0.000 0.248 164 I C 1.930 177.952 176.117 -0.160 0.000 1.115 164 I CA 0.853 62.056 61.300 -0.162 0.000 1.392 164 I CB -0.184 37.710 38.000 -0.177 0.000 1.065 164 I HN 0.092 nan 8.210 nan 0.000 0.418 165 S N 0.700 116.325 115.700 -0.124 0.000 2.368 165 S HA -0.168 4.305 4.470 0.005 0.000 0.225 165 S C 1.902 176.449 174.600 -0.088 0.000 1.030 165 S CA 1.197 59.337 58.200 -0.100 0.000 0.999 165 S CB -0.211 62.942 63.200 -0.078 0.000 0.844 165 S HN 0.405 nan 8.310 nan 0.000 0.459 166 K N 0.804 121.148 120.400 -0.092 0.000 2.152 166 K HA -0.071 4.253 4.320 0.005 0.000 0.206 166 K C 2.268 178.828 176.600 -0.065 0.000 1.048 166 K CA 1.177 57.417 56.287 -0.079 0.000 0.933 166 K CB -0.460 31.988 32.500 -0.087 0.000 0.721 166 K HN 0.444 nan 8.250 nan 0.000 0.447 167 G N 1.283 110.052 108.800 -0.052 0.000 2.448 167 G HA2 -0.165 3.798 3.960 0.005 0.000 0.218 167 G HA3 -0.165 3.798 3.960 0.005 0.000 0.218 167 G C 1.471 176.412 174.900 0.069 0.000 1.135 167 G CA 0.309 45.419 45.100 0.017 0.000 0.784 167 G HN 0.132 nan 8.290 nan 0.000 0.543 168 I N 0.340 120.901 120.570 -0.015 0.000 2.353 168 I HA -0.107 4.066 4.170 0.005 0.000 0.248 168 I C 2.691 178.807 176.117 -0.002 0.000 1.119 168 I CA 0.230 61.526 61.300 -0.007 0.000 1.417 168 I CB -0.130 37.830 38.000 -0.068 0.000 1.078 168 I HN -0.002 nan 8.210 nan 0.000 0.421 169 V N 0.976 120.867 119.914 -0.038 0.000 2.255 169 V HA -0.336 3.788 4.120 0.005 0.000 0.247 169 V C 2.539 178.581 176.094 -0.087 0.000 1.051 169 V CA 2.011 64.278 62.300 -0.055 0.000 1.018 169 V CB -0.600 31.185 31.823 -0.062 0.000 0.641 169 V HN 0.381 nan 8.190 nan 0.000 0.445 170 K N -0.953 119.358 120.400 -0.148 0.000 2.097 170 K HA -0.154 4.169 4.320 0.005 0.000 0.206 170 K C 1.334 177.695 176.600 -0.398 0.000 1.049 170 K CA 1.554 57.655 56.287 -0.311 0.000 0.933 170 K CB -0.102 32.118 32.500 -0.466 0.000 0.717 170 K HN 0.576 nan 8.250 nan 0.000 0.442 171 Y N -0.495 119.775 120.300 -0.050 0.000 2.718 171 Y HA 0.255 4.808 4.550 0.004 0.000 0.322 171 Y C 1.215 177.087 175.900 -0.046 0.000 1.122 171 Y CA -0.210 57.861 58.100 -0.047 0.000 1.348 171 Y CB 0.161 38.590 38.460 -0.053 0.000 1.174 171 Y HN 0.092 nan 8.280 nan 0.000 0.523 172 A N 0.189 123.027 122.820 0.030 0.000 1.930 172 A HA -0.120 4.203 4.320 0.005 0.000 0.215 172 A C 2.076 179.665 177.584 0.008 0.000 1.176 172 A CA 1.301 53.346 52.037 0.013 0.000 0.632 172 A CB -0.176 18.815 19.000 -0.014 0.000 0.819 172 A HN 0.421 nan 8.150 nan 0.000 0.445 173 N N 0.581 119.277 118.700 -0.008 0.000 2.207 173 N HA -0.119 4.624 4.740 0.005 0.000 0.182 173 N C 2.059 177.572 175.510 0.005 0.000 1.020 173 N CA 1.724 54.767 53.050 -0.012 0.000 0.858 173 N CB -0.307 38.159 38.487 -0.035 0.000 0.991 173 N HN 0.609 nan 8.380 nan 0.000 0.427 174 S N -0.402 115.314 115.700 0.026 0.000 2.428 174 S HA 0.138 4.611 4.470 0.005 0.000 0.230 174 S C 1.139 175.766 174.600 0.046 0.000 1.014 174 S CA 0.777 59.006 58.200 0.049 0.000 0.957 174 S CB 0.149 63.415 63.200 0.109 0.000 0.784 174 S HN 0.360 nan 8.310 nan 0.000 0.499 175 G N 0.524 109.353 108.800 0.048 0.000 2.871 175 G HA2 0.456 4.420 3.960 0.005 0.000 0.282 175 G HA3 0.456 4.420 3.960 0.005 0.000 0.282 175 G C -0.172 174.737 174.900 0.014 0.000 1.212 175 G CA 0.055 45.169 45.100 0.024 0.000 0.812 175 G HN 0.518 nan 8.290 nan 0.000 0.547 176 S N -0.648 115.053 115.700 0.001 0.000 2.575 176 S HA 0.360 4.833 4.470 0.005 0.000 0.237 176 S C 0.248 174.840 174.600 -0.012 0.000 0.975 176 S CA -0.209 57.988 58.200 -0.006 0.000 0.960 176 S CB 0.363 63.557 63.200 -0.010 0.000 0.822 176 S HN 0.502 nan 8.310 nan 0.000 0.472 177 V N 2.310 122.218 119.914 -0.010 0.000 2.479 177 V HA 0.443 4.566 4.120 0.005 0.000 0.281 177 V C 0.354 176.431 176.094 -0.028 0.000 1.031 177 V CA 0.045 62.329 62.300 -0.026 0.000 1.038 177 V CB 0.240 32.046 31.823 -0.029 0.000 0.981 177 V HN 0.438 nan 8.190 nan 0.000 0.478 178 R N 3.082 123.551 120.500 -0.052 0.000 2.698 178 R HA 0.578 4.921 4.340 0.005 0.000 0.275 178 R C -1.188 175.048 176.300 -0.108 0.000 1.001 178 R CA -0.941 55.123 56.100 -0.060 0.000 0.896 178 R CB 1.789 32.066 30.300 -0.039 0.000 1.218 178 R HN 0.619 nan 8.270 nan 0.000 0.462 179 L N 3.039 124.198 121.223 -0.106 0.000 2.410 179 L HA 0.356 4.700 4.340 0.005 0.000 0.273 179 L C 0.816 177.596 176.870 -0.151 0.000 1.144 179 L CA 0.855 55.607 54.840 -0.146 0.000 0.863 179 L CB 1.072 43.075 42.059 -0.093 0.000 1.140 179 L HN 0.811 nan 8.230 nan 0.000 0.463 180 G N 3.692 112.296 108.800 -0.327 0.000 2.662 180 G HA2 0.393 4.356 3.960 0.005 0.000 0.215 180 G HA3 0.393 4.356 3.960 0.005 0.000 0.215 180 G C 0.354 175.300 174.900 0.076 0.000 1.310 180 G CA 0.490 45.458 45.100 -0.219 0.000 0.849 180 G HN 1.082 nan 8.290 nan 0.000 0.568 181 G N -1.796 107.124 108.800 0.200 0.000 2.608 181 G HA2 0.511 4.474 3.960 0.005 0.000 0.291 181 G HA3 0.511 4.474 3.960 0.005 0.000 0.291 181 G C -1.282 173.756 174.900 0.231 0.000 1.425 181 G CA -0.895 44.339 45.100 0.224 0.000 0.787 181 G HN 0.362 nan 8.290 nan 0.000 0.484 182 L N -0.154 121.164 121.223 0.158 0.000 2.399 182 L HA 0.630 4.973 4.340 0.005 0.000 0.265 182 L C -0.307 176.653 176.870 0.149 0.000 1.089 182 L CA -0.760 54.163 54.840 0.138 0.000 0.802 182 L CB 1.436 43.547 42.059 0.086 0.000 1.180 182 L HN 0.280 nan 8.230 nan 0.000 0.454 183 I N 1.234 121.882 120.570 0.130 0.000 2.447 183 I HA 0.216 4.389 4.170 0.005 0.000 0.287 183 I C -0.566 175.585 176.117 0.057 0.000 1.023 183 I CA -0.380 60.983 61.300 0.105 0.000 1.083 183 I CB 2.195 40.255 38.000 0.100 0.000 1.245 183 I HN 0.557 nan 8.210 nan 0.000 0.434 184 C N 6.618 125.938 119.300 0.034 0.000 2.325 184 C HA 0.341 4.804 4.460 0.005 0.000 0.347 184 C C 0.166 175.029 174.990 -0.212 0.000 1.263 184 C CA -0.346 58.663 59.018 -0.016 0.000 1.806 184 C CB -0.321 27.502 27.740 0.139 0.000 2.405 184 C HN 0.753 nan 8.230 nan 0.000 0.537 185 N N 4.046 122.644 118.700 -0.171 0.000 2.546 185 N HA 0.118 4.861 4.740 0.005 0.000 0.238 185 N C -0.294 175.067 175.510 -0.248 0.000 0.984 185 N CA 0.240 53.153 53.050 -0.228 0.000 0.935 185 N CB 1.480 39.910 38.487 -0.095 0.000 1.122 185 N HN 0.811 nan 8.380 nan 0.000 0.510 186 S N 2.407 117.820 115.700 -0.478 0.000 2.593 186 S HA -0.037 4.437 4.470 0.005 0.000 0.300 186 S C 1.232 175.768 174.600 -0.107 0.000 1.267 186 S CA 0.242 58.258 58.200 -0.308 0.000 1.065 186 S CB 0.436 63.402 63.200 -0.391 0.000 0.807 186 S HN 0.571 nan 8.310 nan 0.000 0.499 187 R N 2.830 123.321 120.500 -0.016 0.000 2.397 187 R HA 0.308 4.651 4.340 0.005 0.000 0.241 187 R C 0.611 176.928 176.300 0.029 0.000 0.914 187 R CA 0.260 56.364 56.100 0.006 0.000 1.071 187 R CB -0.161 30.150 30.300 0.019 0.000 1.116 187 R HN 0.833 nan 8.270 nan 0.000 0.524 188 N N -0.071 118.665 118.700 0.060 0.000 2.778 188 N HA -0.171 4.572 4.740 0.005 0.000 0.249 188 N C -0.864 174.687 175.510 0.069 0.000 1.069 188 N CA 1.748 54.843 53.050 0.076 0.000 0.831 188 N CB -1.551 36.964 38.487 0.047 0.000 1.142 188 N HN 0.428 nan 8.380 nan 0.000 0.573 189 T N -2.104 112.492 114.554 0.070 0.000 2.919 189 T HA 0.193 4.546 4.350 0.005 0.000 0.302 189 T C 1.157 175.902 174.700 0.075 0.000 1.031 189 T CA -0.393 61.744 62.100 0.062 0.000 1.127 189 T CB 1.508 70.410 68.868 0.056 0.000 0.952 189 T HN -0.054 nan 8.240 nan 0.000 0.540 190 D N 1.860 122.295 120.400 0.059 0.000 2.469 190 D HA -0.195 4.448 4.640 0.005 0.000 0.216 190 D C 1.722 178.054 176.300 0.053 0.000 1.104 190 D CA 1.692 55.723 54.000 0.052 0.000 0.950 190 D CB 0.005 40.832 40.800 0.044 0.000 1.283 190 D HN 0.830 nan 8.370 nan 0.000 0.502 191 R N 0.671 121.217 120.500 0.076 0.000 3.130 191 R HA 0.194 4.537 4.340 0.005 0.000 0.348 191 R C 0.800 177.160 176.300 0.100 0.000 1.241 191 R CA -0.099 56.048 56.100 0.079 0.000 1.141 191 R CB -0.238 30.130 30.300 0.114 0.000 1.453 191 R HN 0.367 nan 8.270 nan 0.000 0.590 192 E N 1.382 121.627 120.200 0.075 0.000 2.204 192 E HA -0.239 4.114 4.350 0.005 0.000 0.194 192 E C 0.646 177.275 176.600 0.047 0.000 0.989 192 E CA 1.433 57.881 56.400 0.079 0.000 0.824 192 E CB -0.029 29.757 29.700 0.144 0.000 0.756 192 E HN 0.533 nan 8.360 nan 0.000 0.477 193 D N 1.736 122.098 120.400 -0.062 0.000 2.144 193 D HA -0.231 4.412 4.640 0.005 0.000 0.199 193 D C 1.574 177.811 176.300 -0.105 0.000 0.984 193 D CA 1.255 55.133 54.000 -0.204 0.000 0.834 193 D CB -0.328 40.029 40.800 -0.738 0.000 0.955 193 D HN 0.446 nan 8.370 nan 0.000 0.465 194 E N 0.020 120.186 120.200 -0.056 0.000 2.047 194 E HA -0.092 4.261 4.350 0.005 0.000 0.191 194 E C 2.242 178.691 176.600 -0.252 0.000 0.987 194 E CA 0.372 56.781 56.400 0.016 0.000 0.799 194 E CB -0.182 29.700 29.700 0.303 0.000 0.752 194 E HN 0.140 nan 8.360 nan 0.000 0.449 195 L N 1.448 122.391 121.223 -0.467 0.000 2.013 195 L HA -0.217 4.126 4.340 0.005 0.000 0.212 195 L C 2.019 178.629 176.870 -0.434 0.000 1.073 195 L CA 1.679 56.014 54.840 -0.843 0.000 0.753 195 L CB -0.335 41.467 42.059 -0.429 0.000 0.890 195 L HN 0.131 nan 8.230 nan 0.000 0.432 196 I N -0.526 119.930 120.570 -0.190 0.000 2.546 196 I HA -0.211 3.962 4.170 0.005 0.000 0.255 196 I C 2.536 178.609 176.117 -0.073 0.000 1.163 196 I CA 1.151 62.399 61.300 -0.086 0.000 1.457 196 I CB -0.956 37.050 38.000 0.011 0.000 1.092 196 I HN 0.318 nan 8.210 nan 0.000 0.434 197 I N 0.946 121.466 120.570 -0.082 0.000 2.315 197 I HA -0.208 3.965 4.170 0.005 0.000 0.248 197 I C 2.723 178.801 176.117 -0.064 0.000 1.117 197 I CA 1.096 62.370 61.300 -0.043 0.000 1.404 197 I CB -0.458 37.529 38.000 -0.021 0.000 1.071 197 I HN 0.084 nan 8.210 nan 0.000 0.419 198 A N 0.865 123.595 122.820 -0.151 0.000 1.940 198 A HA -0.221 4.102 4.320 0.005 0.000 0.219 198 A C 2.271 179.804 177.584 -0.085 0.000 1.176 198 A CA 1.647 53.609 52.037 -0.126 0.000 0.631 198 A CB -0.742 18.086 19.000 -0.287 0.000 0.814 198 A HN 0.387 nan 8.150 nan 0.000 0.446 199 L N -0.421 120.737 121.223 -0.109 0.000 2.027 199 L HA 0.017 4.360 4.340 0.005 0.000 0.206 199 L C 2.706 179.559 176.870 -0.028 0.000 1.074 199 L CA 2.101 56.905 54.840 -0.061 0.000 0.745 199 L CB -0.778 41.245 42.059 -0.060 0.000 0.898 199 L HN 0.327 nan 8.230 nan 0.000 0.433 200 A N 0.056 122.865 122.820 -0.019 0.000 1.940 200 A HA -0.274 4.049 4.320 0.005 0.000 0.219 200 A C 2.201 179.790 177.584 0.007 0.000 1.176 200 A CA 1.933 53.973 52.037 0.005 0.000 0.631 200 A CB -1.074 17.938 19.000 0.020 0.000 0.814 200 A HN 0.754 nan 8.150 nan 0.000 0.446 201 N N -0.863 117.839 118.700 0.003 0.000 2.250 201 N HA -0.126 4.617 4.740 0.005 0.000 0.181 201 N C 1.358 176.873 175.510 0.008 0.000 1.017 201 N CA 1.127 54.183 53.050 0.011 0.000 0.866 201 N CB -0.279 38.218 38.487 0.016 0.000 0.985 201 N HN 0.249 nan 8.380 nan 0.000 0.429 202 K N 0.749 121.150 120.400 0.002 0.000 2.283 202 K HA 0.074 4.397 4.320 0.005 0.000 0.202 202 K C 1.991 178.590 176.600 -0.002 0.000 1.048 202 K CA 0.313 56.602 56.287 0.003 0.000 0.948 202 K CB 0.069 32.569 32.500 0.001 0.000 0.742 202 K HN 0.355 nan 8.250 nan 0.000 0.458 203 L N -0.877 120.343 121.223 -0.005 0.000 2.375 203 L HA 0.063 4.406 4.340 0.005 0.000 0.215 203 L C 1.246 178.113 176.870 -0.004 0.000 1.108 203 L CA 0.677 55.512 54.840 -0.008 0.000 0.830 203 L CB -0.053 41.999 42.059 -0.011 0.000 0.959 203 L HN 0.340 nan 8.230 nan 0.000 0.457 204 G N -0.058 108.744 108.800 0.004 0.000 2.144 204 G HA2 -0.239 3.724 3.960 0.005 0.000 0.218 204 G HA3 -0.239 3.724 3.960 0.005 0.000 0.218 204 G C 0.311 175.220 174.900 0.015 0.000 0.988 204 G CA 0.337 45.442 45.100 0.008 0.000 0.659 204 G HN 0.268 nan 8.290 nan 0.000 0.522 205 T N -0.189 114.376 114.554 0.018 0.000 2.889 205 T HA 0.656 5.009 4.350 0.005 0.000 0.278 205 T C -0.002 174.725 174.700 0.044 0.000 0.995 205 T CA 0.502 62.622 62.100 0.032 0.000 0.966 205 T CB 1.354 70.240 68.868 0.030 0.000 1.237 205 T HN 0.632 nan 8.240 nan 0.000 0.591 206 Q N 1.316 121.155 119.800 0.065 0.000 2.359 206 Q HA 0.390 4.733 4.340 0.005 0.000 0.275 206 Q C -0.872 175.178 176.000 0.084 0.000 1.082 206 Q CA -0.974 54.870 55.803 0.069 0.000 0.849 206 Q CB 1.361 30.145 28.738 0.077 0.000 1.377 206 Q HN 0.665 nan 8.270 nan 0.000 0.452 207 M N 4.043 123.690 119.600 0.078 0.000 2.664 207 M HA 0.167 4.650 4.480 0.005 0.000 0.332 207 M C 0.473 176.844 176.300 0.118 0.000 1.354 207 M CA -0.115 55.240 55.300 0.092 0.000 1.399 207 M CB -0.381 32.263 32.600 0.073 0.000 1.224 207 M HN 0.974 nan 8.290 nan 0.000 0.479 208 I N 3.050 123.705 120.570 0.141 0.000 2.315 208 I HA -0.243 3.930 4.170 0.005 0.000 0.251 208 I C -0.003 176.241 176.117 0.212 0.000 1.125 208 I CA 1.451 62.843 61.300 0.153 0.000 1.392 208 I CB 0.071 38.161 38.000 0.151 0.000 1.065 208 I HN 0.758 nan 8.210 nan 0.000 0.424 209 H N -1.926 117.192 119.070 0.079 0.000 3.037 209 H HA 0.257 4.816 4.556 0.005 0.000 0.336 209 H C -1.643 173.766 175.328 0.135 0.000 1.323 209 H CA -0.971 55.127 56.048 0.084 0.000 1.159 209 H CB 1.163 30.945 29.762 0.034 0.000 1.882 209 H HN -0.070 nan 8.280 nan 0.000 0.535 210 F N 4.223 123.785 119.950 -0.648 0.000 2.359 210 F HA 0.514 5.044 4.527 0.005 0.000 0.369 210 F C -1.236 174.280 175.800 -0.473 0.000 1.084 210 F CA -0.563 57.192 58.000 -0.408 0.000 1.096 210 F CB 0.463 39.291 39.000 -0.287 0.000 1.335 210 F HN 0.294 nan 8.300 nan 0.000 0.457 211 V N 8.417 127.983 119.914 -0.581 0.000 2.455 211 V HA 0.264 4.387 4.120 0.005 0.000 0.273 211 V C -1.916 173.795 176.094 -0.638 0.000 1.045 211 V CA -1.387 60.646 62.300 -0.444 0.000 0.976 211 V CB 0.601 32.297 31.823 -0.212 0.000 0.993 211 V HN 0.598 nan 8.190 nan 0.000 0.475 212 P HA 0.325 nan 4.420 nan 0.000 0.276 212 P C -0.735 176.451 177.300 -0.191 0.000 1.261 212 P CA -0.953 61.977 63.100 -0.282 0.000 0.800 212 P CB 0.594 32.243 31.700 -0.085 0.000 1.066 213 R N 1.666 122.100 120.500 -0.109 0.000 2.242 213 R HA 0.286 4.629 4.340 0.005 0.000 0.334 213 R C -0.681 175.599 176.300 -0.032 0.000 1.071 213 R CA 0.551 56.615 56.100 -0.060 0.000 0.922 213 R CB -1.084 29.199 30.300 -0.029 0.000 1.023 213 R HN 0.344 nan 8.270 nan 0.000 0.458 214 D N 2.155 122.540 120.400 -0.024 0.000 2.619 214 D HA 0.224 4.867 4.640 0.005 0.000 0.241 214 D C 0.079 176.381 176.300 0.003 0.000 1.087 214 D CA -0.550 53.446 54.000 -0.006 0.000 0.851 214 D CB 1.638 42.436 40.800 -0.003 0.000 1.474 214 D HN 0.358 nan 8.370 nan 0.000 0.478 215 N N 0.894 119.597 118.700 0.005 0.000 2.409 215 N HA -0.075 4.668 4.740 0.005 0.000 0.179 215 N C 1.876 177.384 175.510 -0.003 0.000 1.032 215 N CA 0.275 53.324 53.050 -0.000 0.000 0.898 215 N CB 0.156 38.644 38.487 0.002 0.000 0.971 215 N HN 0.204 nan 8.380 nan 0.000 0.441 216 V N 0.480 120.406 119.914 0.020 0.000 2.313 216 V HA -0.294 3.829 4.120 0.005 0.000 0.253 216 V C 2.275 178.367 176.094 -0.003 0.000 1.070 216 V CA 1.476 63.799 62.300 0.039 0.000 1.057 216 V CB -0.541 31.328 31.823 0.077 0.000 0.653 216 V HN 0.095 nan 8.190 nan 0.000 0.450 217 V N 0.631 120.553 119.914 0.013 0.000 2.231 217 V HA -0.303 3.820 4.120 0.005 0.000 0.248 217 V C 2.536 178.592 176.094 -0.062 0.000 1.054 217 V CA 2.433 64.733 62.300 0.001 0.000 1.015 217 V CB -0.862 30.979 31.823 0.030 0.000 0.638 217 V HN 0.745 nan 8.190 nan 0.000 0.444 218 Q N -0.012 119.751 119.800 -0.062 0.000 2.436 218 Q HA -0.110 4.233 4.340 0.005 0.000 0.209 218 Q C 2.080 177.998 176.000 -0.137 0.000 0.965 218 Q CA 0.962 56.715 55.803 -0.084 0.000 0.910 218 Q CB -0.448 28.256 28.738 -0.057 0.000 0.980 218 Q HN 0.578 nan 8.270 nan 0.000 0.491 219 R N 0.870 121.263 120.500 -0.179 0.000 2.062 219 R HA 0.041 4.384 4.340 0.005 0.000 0.229 219 R C 2.396 178.348 176.300 -0.579 0.000 1.128 219 R CA 1.269 57.188 56.100 -0.302 0.000 0.960 219 R CB -0.382 29.774 30.300 -0.240 0.000 0.855 219 R HN 0.342 nan 8.270 nan 0.000 0.432 220 A N 1.269 123.724 122.820 -0.608 0.000 1.933 220 A HA -0.183 4.140 4.320 0.005 0.000 0.218 220 A C 1.828 179.236 177.584 -0.293 0.000 1.175 220 A CA 1.334 53.019 52.037 -0.586 0.000 0.628 220 A CB -0.305 18.546 19.000 -0.247 0.000 0.814 220 A HN 0.316 nan 8.150 nan 0.000 0.444 221 E N -0.442 119.637 120.200 -0.203 0.000 2.150 221 E HA -0.112 4.241 4.350 0.005 0.000 0.193 221 E C 1.607 178.143 176.600 -0.108 0.000 0.985 221 E CA 0.633 56.959 56.400 -0.124 0.000 0.814 221 E CB -0.151 29.493 29.700 -0.094 0.000 0.752 221 E HN 0.509 nan 8.360 nan 0.000 0.466 222 I N 0.804 121.294 120.570 -0.134 0.000 2.614 222 I HA -0.189 3.984 4.170 0.005 0.000 0.258 222 I C 1.840 177.912 176.117 -0.076 0.000 1.189 222 I CA 1.237 62.481 61.300 -0.094 0.000 1.462 222 I CB -0.498 37.442 38.000 -0.100 0.000 1.092 222 I HN 0.046 nan 8.210 nan 0.000 0.442 223 R N 0.381 120.823 120.500 -0.097 0.000 2.317 223 R HA 0.138 4.481 4.340 0.005 0.000 0.208 223 R C 0.102 176.399 176.300 -0.004 0.000 0.914 223 R CA -0.148 55.923 56.100 -0.048 0.000 1.060 223 R CB 0.188 30.464 30.300 -0.040 0.000 1.015 223 R HN 0.148 nan 8.270 nan 0.000 0.498 224 R N 0.223 120.717 120.500 -0.012 0.000 3.332 224 R HA -0.147 4.196 4.340 0.005 0.000 0.263 224 R C -0.768 175.577 176.300 0.075 0.000 1.053 224 R CA 0.696 56.809 56.100 0.022 0.000 0.705 224 R CB -1.515 28.814 30.300 0.049 0.000 1.166 224 R HN 0.193 nan 8.270 nan 0.000 0.427 225 M N -0.501 119.109 119.600 0.017 0.000 2.619 225 M HA 0.322 4.805 4.480 0.005 0.000 0.297 225 M C 0.539 176.805 176.300 -0.057 0.000 1.229 225 M CA -0.881 54.432 55.300 0.021 0.000 0.860 225 M CB 2.411 35.045 32.600 0.056 0.000 1.741 225 M HN 0.165 nan 8.290 nan 0.000 0.462 226 T N -0.653 113.851 114.554 -0.083 0.000 2.898 226 T HA 0.203 4.556 4.350 0.005 0.000 0.301 226 T C 1.133 175.788 174.700 -0.076 0.000 1.049 226 T CA -0.871 61.156 62.100 -0.121 0.000 1.095 226 T CB 1.011 69.791 68.868 -0.147 0.000 0.976 226 T HN 0.424 nan 8.240 nan 0.000 0.539 227 V N 1.448 121.324 119.914 -0.064 0.000 2.343 227 V HA -0.138 3.985 4.120 0.005 0.000 0.247 227 V C 2.565 178.693 176.094 0.057 0.000 1.051 227 V CA 1.286 63.619 62.300 0.056 0.000 1.036 227 V CB -0.721 31.192 31.823 0.151 0.000 0.654 227 V HN 0.795 nan 8.190 nan 0.000 0.451 228 I N 0.032 120.601 120.570 -0.002 0.000 2.248 228 I HA -0.262 3.911 4.170 0.005 0.000 0.248 228 I C 2.459 178.513 176.117 -0.105 0.000 1.107 228 I CA 1.843 63.146 61.300 0.005 0.000 1.373 228 I CB -0.972 37.057 38.000 0.049 0.000 1.055 228 I HN 0.511 nan 8.210 nan 0.000 0.418 229 E N -0.528 119.511 120.200 -0.268 0.000 2.086 229 E HA -0.190 4.163 4.350 0.005 0.000 0.190 229 E C 2.236 178.751 176.600 -0.142 0.000 0.975 229 E CA 0.412 56.548 56.400 -0.439 0.000 0.813 229 E CB -0.035 29.266 29.700 -0.666 0.000 0.768 229 E HN 0.439 nan 8.360 nan 0.000 0.457 230 Y N 1.162 121.373 120.300 -0.148 0.000 2.113 230 Y HA -0.165 4.388 4.550 0.006 0.000 0.269 230 Y C 0.717 176.581 175.900 -0.060 0.000 1.098 230 Y CA 1.592 59.640 58.100 -0.088 0.000 1.083 230 Y CB 0.275 38.700 38.460 -0.059 0.000 0.997 230 Y HN -0.075 nan 8.280 nan 0.000 0.476 231 D N -0.196 120.160 120.400 -0.073 0.000 2.464 231 D HA 0.245 4.888 4.640 0.005 0.000 0.243 231 D C -2.250 174.034 176.300 -0.027 0.000 1.104 231 D CA -2.672 51.242 54.000 -0.144 0.000 0.883 231 D CB 1.421 42.154 40.800 -0.112 0.000 1.050 231 D HN -0.003 nan 8.370 nan 0.000 0.524 232 P HA -0.109 nan 4.420 nan 0.000 0.220 232 P C 0.651 177.961 177.300 0.016 0.000 1.144 232 P CA 1.097 64.202 63.100 0.008 0.000 0.800 232 P CB 0.322 32.026 31.700 0.007 0.000 0.772 233 K N -1.210 119.189 120.400 -0.001 0.000 2.356 233 K HA 0.213 4.536 4.320 0.005 0.000 0.195 233 K C 0.933 177.541 176.600 0.015 0.000 1.037 233 K CA -0.144 56.145 56.287 0.004 0.000 1.014 233 K CB -0.010 32.483 32.500 -0.011 0.000 0.815 233 K HN 0.052 nan 8.250 nan 0.000 0.507 234 A N 2.550 125.386 122.820 0.027 0.000 2.520 234 A HA -0.042 4.281 4.320 0.005 0.000 0.235 234 A C 1.134 178.737 177.584 0.031 0.000 1.065 234 A CA 0.026 52.085 52.037 0.036 0.000 0.764 234 A CB 0.288 19.325 19.000 0.062 0.000 1.002 234 A HN 0.240 nan 8.150 nan 0.000 0.502 235 K N 1.613 122.025 120.400 0.020 0.000 2.442 235 K HA -0.173 4.150 4.320 0.005 0.000 0.198 235 K C 1.198 177.790 176.600 -0.013 0.000 1.042 235 K CA 1.484 57.777 56.287 0.010 0.000 0.958 235 K CB -0.102 32.404 32.500 0.010 0.000 0.766 235 K HN 0.663 nan 8.250 nan 0.000 0.474 236 Q N 1.556 121.347 119.800 -0.016 0.000 2.079 236 Q HA 0.012 4.356 4.340 0.005 0.000 0.200 236 Q C 2.118 178.091 176.000 -0.045 0.000 0.974 236 Q CA 2.105 57.859 55.803 -0.082 0.000 0.840 236 Q CB -0.450 28.284 28.738 -0.007 0.000 0.898 236 Q HN 0.440 nan 8.270 nan 0.000 0.430 237 A N -0.021 122.858 122.820 0.098 0.000 1.972 237 A HA -0.181 4.142 4.320 0.005 0.000 0.219 237 A C 1.557 179.201 177.584 0.100 0.000 1.169 237 A CA 1.913 54.053 52.037 0.171 0.000 0.635 237 A CB -0.576 18.494 19.000 0.116 0.000 0.810 237 A HN 0.462 nan 8.150 nan 0.000 0.446 238 D N -0.921 119.500 120.400 0.034 0.000 2.355 238 D HA 0.000 4.643 4.640 0.005 0.000 0.218 238 D C 1.799 178.085 176.300 -0.023 0.000 1.004 238 D CA 0.332 54.339 54.000 0.012 0.000 0.880 238 D CB 0.168 40.976 40.800 0.014 0.000 0.911 238 D HN 0.351 nan 8.370 nan 0.000 0.528 239 E N -0.280 119.879 120.200 -0.069 0.000 2.051 239 E HA -0.109 4.244 4.350 0.005 0.000 0.189 239 E C 1.481 177.978 176.600 -0.172 0.000 0.979 239 E CA 0.805 57.155 56.400 -0.084 0.000 0.803 239 E CB -0.285 29.302 29.700 -0.189 0.000 0.761 239 E HN 0.437 nan 8.360 nan 0.000 0.451 240 Y N 1.071 121.354 120.300 -0.028 0.000 2.352 240 Y HA -0.048 4.505 4.550 0.005 0.000 0.292 240 Y C 2.472 178.309 175.900 -0.105 0.000 1.136 240 Y CA 0.739 58.797 58.100 -0.071 0.000 1.227 240 Y CB -0.278 38.152 38.460 -0.050 0.000 0.991 240 Y HN -0.036 nan 8.280 nan 0.000 0.545 241 R N -0.345 120.187 120.500 0.052 0.000 2.066 241 R HA -0.096 4.247 4.340 0.005 0.000 0.232 241 R C 2.513 178.769 176.300 -0.075 0.000 1.131 241 R CA 1.121 57.221 56.100 -0.000 0.000 0.955 241 R CB -0.543 29.762 30.300 0.010 0.000 0.851 241 R HN 0.283 nan 8.270 nan 0.000 0.432 242 A N 0.836 123.566 122.820 -0.150 0.000 1.978 242 A HA -0.168 4.156 4.320 0.005 0.000 0.220 242 A C 1.978 179.347 177.584 -0.359 0.000 1.170 242 A CA 1.145 53.029 52.037 -0.254 0.000 0.636 242 A CB -0.339 18.451 19.000 -0.351 0.000 0.810 242 A HN 0.253 nan 8.150 nan 0.000 0.448 243 L N -0.759 120.224 121.223 -0.399 0.000 2.102 243 L HA 0.189 4.532 4.340 0.005 0.000 0.202 243 L C 2.646 179.420 176.870 -0.159 0.000 1.076 243 L CA 1.939 56.614 54.840 -0.275 0.000 0.761 243 L CB -0.849 41.115 42.059 -0.157 0.000 0.921 243 L HN 0.277 nan 8.230 nan 0.000 0.444 244 A N -0.337 122.411 122.820 -0.121 0.000 1.978 244 A HA -0.186 4.137 4.320 0.005 0.000 0.220 244 A C 2.385 179.925 177.584 -0.073 0.000 1.170 244 A CA 1.462 53.430 52.037 -0.115 0.000 0.636 244 A CB -0.500 18.450 19.000 -0.083 0.000 0.810 244 A HN 0.430 nan 8.150 nan 0.000 0.448 245 R N -0.370 120.096 120.500 -0.058 0.000 2.056 245 R HA -0.045 4.299 4.340 0.005 0.000 0.227 245 R C 2.111 178.401 176.300 -0.017 0.000 1.149 245 R CA 1.504 57.591 56.100 -0.022 0.000 0.937 245 R CB -0.636 29.648 30.300 -0.028 0.000 0.835 245 R HN 0.502 nan 8.270 nan 0.000 0.430 246 K N 0.595 120.966 120.400 -0.047 0.000 2.286 246 K HA -0.113 4.210 4.320 0.005 0.000 0.203 246 K C 2.024 178.620 176.600 -0.008 0.000 1.045 246 K CA 0.916 57.191 56.287 -0.021 0.000 0.935 246 K CB 0.006 32.485 32.500 -0.036 0.000 0.737 246 K HN -0.014 nan 8.250 nan 0.000 0.460 247 V N -0.012 119.869 119.914 -0.056 0.000 2.283 247 V HA -0.182 3.941 4.120 0.005 0.000 0.243 247 V C 1.995 178.131 176.094 0.069 0.000 1.039 247 V CA 1.530 63.777 62.300 -0.088 0.000 1.016 247 V CB 0.034 31.719 31.823 -0.229 0.000 0.650 247 V HN 0.192 nan 8.190 nan 0.000 0.449 248 V N 0.353 120.344 119.914 0.127 0.000 2.626 248 V HA -0.186 3.938 4.120 0.005 0.000 0.252 248 V C 1.897 178.095 176.094 0.173 0.000 1.067 248 V CA 2.245 64.709 62.300 0.273 0.000 1.081 248 V CB -0.500 31.510 31.823 0.311 0.000 0.686 248 V HN 0.624 nan 8.190 nan 0.000 0.468 249 D N 0.064 120.531 120.400 0.112 0.000 2.347 249 D HA -0.002 4.641 4.640 0.005 0.000 0.213 249 D C 0.918 177.272 176.300 0.092 0.000 0.985 249 D CA 0.253 54.304 54.000 0.086 0.000 0.879 249 D CB -0.392 40.444 40.800 0.060 0.000 0.919 249 D HN 0.516 nan 8.370 nan 0.000 0.526 250 N N 1.330 120.099 118.700 0.115 0.000 2.492 250 N HA -0.029 4.714 4.740 0.005 0.000 0.262 250 N C 0.478 176.065 175.510 0.130 0.000 1.202 250 N CA 0.360 53.488 53.050 0.130 0.000 0.926 250 N CB 0.541 39.136 38.487 0.180 0.000 1.078 250 N HN -0.276 nan 8.380 nan 0.000 0.454 251 K N 2.806 123.268 120.400 0.103 0.000 2.589 251 K HA 0.127 4.450 4.320 0.005 0.000 0.198 251 K C -0.823 175.821 176.600 0.073 0.000 1.114 251 K CA -0.276 56.061 56.287 0.083 0.000 1.070 251 K CB 0.308 32.845 32.500 0.062 0.000 0.860 251 K HN 0.468 nan 8.250 nan 0.000 0.536 252 L N 2.523 123.798 121.223 0.086 0.000 2.270 252 L HA 0.374 4.717 4.340 0.005 0.000 0.286 252 L C -0.890 176.020 176.870 0.067 0.000 1.059 252 L CA -0.153 54.730 54.840 0.070 0.000 0.839 252 L CB -0.050 42.053 42.059 0.074 0.000 1.221 252 L HN 0.082 nan 8.230 nan 0.000 0.431 253 L N 6.706 127.954 121.223 0.042 0.000 2.556 253 L HA 0.295 4.638 4.340 0.005 0.000 0.243 253 L C 0.163 177.034 176.870 0.001 0.000 1.331 253 L CA -0.389 54.461 54.840 0.016 0.000 0.927 253 L CB 1.658 43.727 42.059 0.016 0.000 1.219 253 L HN 0.338 nan 8.230 nan 0.000 0.490 254 V N 2.822 122.737 119.914 0.001 0.000 3.096 254 V HA 0.161 4.284 4.120 0.005 0.000 0.306 254 V C 0.304 176.387 176.094 -0.018 0.000 1.088 254 V CA -0.054 62.244 62.300 -0.004 0.000 1.129 254 V CB 1.351 33.176 31.823 0.004 0.000 1.014 254 V HN 0.471 nan 8.190 nan 0.000 0.486 255 I N 6.251 126.812 120.570 -0.016 0.000 2.395 255 I HA 0.420 4.593 4.170 0.005 0.000 0.282 255 I C -1.710 174.393 176.117 -0.024 0.000 1.107 255 I CA -2.496 58.791 61.300 -0.022 0.000 1.210 255 I CB -0.308 37.681 38.000 -0.017 0.000 1.456 255 I HN 0.465 nan 8.210 nan 0.000 0.504 256 P HA -0.036 nan 4.420 nan 0.000 0.272 256 P C -0.430 176.854 177.300 -0.027 0.000 1.243 256 P CA -0.125 62.958 63.100 -0.027 0.000 0.803 256 P CB 0.893 32.572 31.700 -0.035 0.000 0.974 257 N N 0.951 119.637 118.700 -0.023 0.000 2.851 257 N HA 0.193 4.936 4.740 0.005 0.000 0.248 257 N C -2.418 173.078 175.510 -0.024 0.000 1.221 257 N CA -1.693 51.344 53.050 -0.021 0.000 0.847 257 N CB 0.888 39.367 38.487 -0.013 0.000 1.150 257 N HN 0.189 nan 8.380 nan 0.000 0.507 258 P HA 0.101 nan 4.420 nan 0.000 0.268 258 P C 0.229 177.513 177.300 -0.027 0.000 1.205 258 P CA -0.069 63.008 63.100 -0.038 0.000 0.771 258 P CB 1.180 32.848 31.700 -0.054 0.000 0.858 259 I N -1.008 119.548 120.570 -0.023 0.000 2.924 259 I HA 0.492 4.666 4.170 0.005 0.000 0.316 259 I C 0.030 176.146 176.117 -0.001 0.000 1.014 259 I CA -0.906 60.389 61.300 -0.008 0.000 1.106 259 I CB 1.419 39.419 38.000 0.000 0.000 1.311 259 I HN 0.121 nan 8.210 nan 0.000 0.502 260 T N 2.115 116.675 114.554 0.011 0.000 2.828 260 T HA 0.121 4.474 4.350 0.005 0.000 0.290 260 T C 0.750 175.473 174.700 0.038 0.000 1.019 260 T CA -0.389 61.724 62.100 0.022 0.000 1.031 260 T CB 1.051 69.933 68.868 0.022 0.000 1.001 260 T HN 0.719 nan 8.240 nan 0.000 0.531 261 M N 1.147 120.780 119.600 0.054 0.000 2.065 261 M HA -0.091 4.392 4.480 0.005 0.000 0.259 261 M C 1.459 177.792 176.300 0.055 0.000 1.069 261 M CA 1.913 57.258 55.300 0.075 0.000 1.110 261 M CB -0.960 31.686 32.600 0.077 0.000 1.328 261 M HN 0.662 nan 8.290 nan 0.000 0.405 262 D N -0.171 120.255 120.400 0.042 0.000 2.104 262 D HA -0.189 4.454 4.640 0.005 0.000 0.194 262 D C 1.882 178.205 176.300 0.037 0.000 0.994 262 D CA 1.813 55.834 54.000 0.035 0.000 0.830 262 D CB -0.232 40.585 40.800 0.028 0.000 0.959 262 D HN 0.554 nan 8.370 nan 0.000 0.452 263 E N -0.202 120.019 120.200 0.035 0.000 2.204 263 E HA -0.143 4.210 4.350 0.005 0.000 0.195 263 E C 2.088 178.712 176.600 0.039 0.000 0.990 263 E CA 0.321 56.742 56.400 0.034 0.000 0.821 263 E CB -0.030 29.685 29.700 0.026 0.000 0.750 263 E HN 0.328 nan 8.360 nan 0.000 0.477 264 L N 0.711 121.959 121.223 0.042 0.000 2.127 264 L HA -0.077 4.266 4.340 0.005 0.000 0.203 264 L C 2.309 179.209 176.870 0.050 0.000 1.080 264 L CA 1.174 56.041 54.840 0.044 0.000 0.768 264 L CB 0.044 42.139 42.059 0.060 0.000 0.924 264 L HN -0.005 nan 8.230 nan 0.000 0.444 265 E N -0.392 119.839 120.200 0.052 0.000 2.110 265 E HA -0.226 4.127 4.350 0.005 0.000 0.193 265 E C 1.915 178.551 176.600 0.059 0.000 0.988 265 E CA 1.081 57.511 56.400 0.050 0.000 0.804 265 E CB 0.154 29.880 29.700 0.042 0.000 0.745 265 E HN 0.501 nan 8.360 nan 0.000 0.458 266 E N 0.514 120.751 120.200 0.061 0.000 2.021 266 E HA -0.238 4.116 4.350 0.005 0.000 0.200 266 E C 2.210 178.881 176.600 0.117 0.000 1.015 266 E CA 0.852 57.297 56.400 0.075 0.000 0.824 266 E CB -0.540 29.204 29.700 0.072 0.000 0.762 266 E HN 0.203 nan 8.360 nan 0.000 0.454 267 L N 0.881 122.175 121.223 0.119 0.000 2.010 267 L HA -0.239 4.104 4.340 0.005 0.000 0.219 267 L C 2.504 179.501 176.870 0.211 0.000 1.077 267 L CA 1.455 56.389 54.840 0.158 0.000 0.773 267 L CB -0.960 41.108 42.059 0.014 0.000 0.892 267 L HN 0.182 nan 8.230 nan 0.000 0.436 268 L N -1.469 119.824 121.223 0.117 0.000 2.046 268 L HA -0.222 4.121 4.340 0.005 0.000 0.208 268 L C 2.467 179.418 176.870 0.135 0.000 1.077 268 L CA 1.913 56.820 54.840 0.113 0.000 0.747 268 L CB -0.972 41.128 42.059 0.067 0.000 0.896 268 L HN 0.396 nan 8.230 nan 0.000 0.432 269 M N -1.174 118.492 119.600 0.111 0.000 2.200 269 M HA -0.182 4.301 4.480 0.005 0.000 0.265 269 M C 2.059 178.408 176.300 0.081 0.000 1.066 269 M CA 1.311 56.658 55.300 0.080 0.000 1.127 269 M CB -0.400 32.233 32.600 0.055 0.000 1.379 269 M HN 0.214 nan 8.290 nan 0.000 0.420 270 E N 0.155 120.431 120.200 0.127 0.000 2.204 270 E HA -0.133 4.220 4.350 0.005 0.000 0.194 270 E C 0.761 177.298 176.600 -0.105 0.000 0.989 270 E CA 0.992 57.419 56.400 0.045 0.000 0.824 270 E CB 0.237 30.018 29.700 0.135 0.000 0.756 270 E HN 0.432 nan 8.360 nan 0.000 0.477 271 F N -1.002 118.952 119.950 0.007 0.000 2.639 271 F HA 0.309 4.839 4.527 0.005 0.000 0.302 271 F C 1.435 177.238 175.800 0.006 0.000 1.097 271 F CA 0.501 58.504 58.000 0.005 0.000 1.294 271 F CB 1.243 40.248 39.000 0.008 0.000 1.027 271 F HN 0.121 nan 8.300 nan 0.000 0.550 272 G N 0.215 109.084 108.800 0.116 0.000 2.234 272 G HA2 -0.360 3.603 3.960 0.005 0.000 0.260 272 G HA3 -0.360 3.603 3.960 0.005 0.000 0.260 272 G C 1.178 176.118 174.900 0.068 0.000 0.987 272 G CA 0.721 45.861 45.100 0.065 0.000 0.625 272 G HN 0.287 nan 8.290 nan 0.000 0.532 273 I N 0.577 121.200 120.570 0.088 0.000 2.233 273 I HA 0.235 4.408 4.170 0.005 0.000 0.243 273 I C 1.916 178.063 176.117 0.049 0.000 1.093 273 I CA 1.221 62.559 61.300 0.064 0.000 1.380 273 I CB -0.146 37.893 38.000 0.066 0.000 1.067 273 I HN 0.443 nan 8.210 nan 0.000 0.413 274 M N 0.380 120.013 119.600 0.055 0.000 2.274 274 M HA 0.157 4.640 4.480 0.005 0.000 0.344 274 M C 0.456 176.777 176.300 0.036 0.000 1.161 274 M CA -0.271 55.053 55.300 0.040 0.000 1.126 274 M CB 1.236 33.860 32.600 0.041 0.000 1.522 274 M HN -0.030 nan 8.290 nan 0.000 0.461 275 E N 1.596 121.811 120.200 0.025 0.000 3.638 275 E HA 0.415 4.768 4.350 0.005 0.000 0.289 275 E C -1.320 175.291 176.600 0.018 0.000 1.464 275 E CA -0.272 56.139 56.400 0.019 0.000 1.396 275 E CB 0.854 30.562 29.700 0.013 0.000 1.303 275 E HN 0.463 nan 8.360 nan 0.000 0.785 276 V N 0.988 120.910 119.914 0.013 0.000 2.628 276 V HA 0.281 4.405 4.120 0.005 0.000 0.306 276 V C -0.541 175.559 176.094 0.009 0.000 1.045 276 V CA -0.889 61.418 62.300 0.012 0.000 0.905 276 V CB 1.561 33.389 31.823 0.008 0.000 0.997 276 V HN 0.578 nan 8.190 nan 0.000 0.436 277 E N 2.493 122.699 120.200 0.010 0.000 2.029 277 E HA 0.102 4.455 4.350 0.005 0.000 0.276 277 E C -0.425 176.179 176.600 0.006 0.000 1.163 277 E CA 0.025 56.430 56.400 0.008 0.000 0.909 277 E CB 0.246 29.951 29.700 0.009 0.000 1.046 277 E HN 0.735 nan 8.360 nan 0.000 0.406 278 D N 3.543 123.945 120.400 0.004 0.000 2.365 278 D HA 0.046 4.689 4.640 0.005 0.000 0.237 278 D C 0.139 176.440 176.300 0.003 0.000 1.190 278 D CA -0.108 53.894 54.000 0.003 0.000 0.867 278 D CB 0.834 41.635 40.800 0.002 0.000 1.050 278 D HN 0.414 nan 8.370 nan 0.000 0.491 279 E N 1.515 121.717 120.200 0.003 0.000 2.482 279 E HA -0.074 4.279 4.350 0.005 0.000 0.196 279 E C 1.664 178.266 176.600 0.002 0.000 1.047 279 E CA 0.038 56.440 56.400 0.003 0.000 0.869 279 E CB 0.215 29.917 29.700 0.003 0.000 0.836 279 E HN 0.401 nan 8.360 nan 0.000 0.520 280 S N 0.947 116.648 115.700 0.002 0.000 2.351 280 S HA -0.170 4.303 4.470 0.005 0.000 0.220 280 S C 1.927 176.528 174.600 0.001 0.000 1.035 280 S CA 1.526 59.727 58.200 0.001 0.000 1.031 280 S CB -0.224 62.977 63.200 0.001 0.000 0.928 280 S HN 0.518 nan 8.310 nan 0.000 0.433 281 I N 1.548 122.118 120.570 0.001 0.000 3.111 281 I HA 0.170 4.343 4.170 0.005 0.000 0.272 281 I C 0.583 176.701 176.117 0.001 0.000 1.268 281 I CA -0.037 61.264 61.300 0.001 0.000 1.467 281 I CB -0.900 37.100 38.000 0.001 0.000 1.087 281 I HN 0.152 nan 8.210 nan 0.000 0.467 282 V N 1.323 121.237 119.914 0.001 0.000 2.493 282 V HA 0.527 4.650 4.120 0.005 0.000 0.292 282 V C 1.179 177.273 176.094 0.001 0.000 1.016 282 V CA 0.190 62.490 62.300 0.001 0.000 1.097 282 V CB -0.281 31.543 31.823 0.001 0.000 0.947 282 V HN 0.695 nan 8.190 nan 0.000 0.479 283 G N 3.009 111.810 108.800 0.000 0.000 2.143 283 G HA2 -0.219 3.744 3.960 0.005 0.000 0.249 283 G HA3 -0.219 3.744 3.960 0.005 0.000 0.249 283 G C 0.064 174.964 174.900 0.000 0.000 0.981 283 G CA 0.362 45.462 45.100 0.000 0.000 0.665 283 G HN 0.849 nan 8.290 nan 0.000 0.528 284 K N 1.230 121.630 120.400 0.000 0.000 2.413 284 K HA 0.455 4.778 4.320 0.005 0.000 0.257 284 K C 0.590 177.190 176.600 -0.000 0.000 0.946 284 K CA -0.514 55.773 56.287 0.000 0.000 0.823 284 K CB 1.412 33.912 32.500 0.000 0.000 1.109 284 K HN 0.144 nan 8.250 nan 0.000 0.427 285 T N 1.343 115.897 114.554 -0.000 0.000 2.709 285 T HA -0.131 4.222 4.350 0.005 0.000 0.345 285 T C 1.740 176.440 174.700 -0.000 0.000 1.086 285 T CA 0.542 62.641 62.100 -0.000 0.000 1.084 285 T CB 0.474 69.342 68.868 -0.000 0.000 1.000 285 T HN 0.737 nan 8.240 nan 0.000 0.549 286 A N 0.893 123.713 122.820 -0.000 0.000 1.997 286 A HA -0.212 4.111 4.320 0.005 0.000 0.221 286 A C 2.112 179.696 177.584 -0.000 0.000 1.172 286 A CA 2.162 54.199 52.037 -0.000 0.000 0.645 286 A CB -0.659 18.341 19.000 -0.000 0.000 0.813 286 A HN 0.926 nan 8.150 nan 0.000 0.454 287 E N -0.471 119.729 120.200 -0.000 0.000 2.024 287 E HA -0.111 4.242 4.350 0.005 0.000 0.190 287 E C 1.859 178.459 176.600 -0.000 0.000 0.974 287 E CA 0.884 57.284 56.400 -0.000 0.000 0.810 287 E CB -0.349 29.351 29.700 -0.000 0.000 0.775 287 E HN 0.703 nan 8.360 nan 0.000 0.453 288 E N 0.749 120.949 120.200 -0.000 0.000 2.273 288 E HA -0.117 4.236 4.350 0.005 0.000 0.198 288 E C 0.258 176.858 176.600 0.000 0.000 1.002 288 E CA 0.638 57.038 56.400 0.000 0.000 0.828 288 E CB 0.166 29.866 29.700 0.000 0.000 0.747 288 E HN -0.010 nan 8.360 nan 0.000 0.491 289 V N 0.000 119.914 119.914 0.000 0.000 2.409 289 V HA 0.000 4.123 4.120 0.005 0.000 0.244 289 V CA 0.000 62.300 62.300 0.000 0.000 1.235 289 V CB 0.000 31.823 31.823 0.000 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556