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 1yl7_1_E DATA FIRST_RESID 1 DATA SEQUENCE ARVGVLGAKG KVGATMVRAV AAADDLTLSA ELDAGDPLSL LTDGNTEVVI DATA SEQUENCE DFTHPDVVMG NLEFLIDNGI HAVVGTTGFT AERFQQVESW LVAKPNTSVL DATA SEQUENCE IAPNFAIGAV LSMHFAKQAA RFFDSAEVIE LHHPHKADAP SGTAARTAKL DATA SEQUENCE IAEARKGLPP NPDATSTSLP GARGADVDGI PVHAVRLAGL VAHQEVLFGT DATA SEQUENCE EGETLTIRHD SLDRTSFVPG VLLAVRRIAE RPGLTVGLEP LLDLH 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 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 R N 0.997 121.519 120.500 0.037 0.000 2.210 2 R HA 0.499 4.839 4.340 -0.000 0.000 0.338 2 R C -0.923 175.402 176.300 0.041 0.000 1.062 2 R CA -0.270 55.850 56.100 0.034 0.000 0.902 2 R CB 1.037 31.355 30.300 0.030 0.000 1.050 2 R HN 0.410 nan 8.270 nan 0.000 0.461 3 V N 2.359 122.295 119.914 0.036 0.000 2.448 3 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 3 V C 0.633 176.749 176.094 0.037 0.000 1.025 3 V CA -0.860 61.464 62.300 0.040 0.000 0.859 3 V CB 1.854 33.698 31.823 0.035 0.000 0.988 3 V HN 0.906 nan 8.190 nan 0.000 0.431 4 G N 2.761 111.587 108.800 0.043 0.000 2.441 4 G HA2 0.641 4.601 3.960 -0.000 0.000 0.334 4 G HA3 0.641 4.601 3.960 -0.000 0.000 0.334 4 G C -1.139 173.789 174.900 0.046 0.000 1.161 4 G CA -0.579 44.545 45.100 0.041 0.000 0.935 4 G HN 0.546 nan 8.290 nan 0.000 0.488 5 V N 1.631 121.572 119.914 0.044 0.000 2.417 5 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 5 V C 0.001 176.128 176.094 0.055 0.000 1.024 5 V CA -0.600 61.736 62.300 0.061 0.000 0.861 5 V CB 1.486 33.347 31.823 0.064 0.000 0.985 5 V HN 0.555 nan 8.190 nan 0.000 0.436 6 L N 4.379 125.642 121.223 0.067 0.000 2.265 6 L HA 0.651 4.991 4.340 -0.000 0.000 0.288 6 L C 1.082 178.005 176.870 0.088 0.000 1.058 6 L CA 0.329 55.203 54.840 0.056 0.000 0.809 6 L CB 1.216 43.301 42.059 0.045 0.000 1.179 6 L HN 0.991 nan 8.230 nan 0.000 0.429 7 G N 2.385 111.227 108.800 0.070 0.000 2.141 7 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.195 7 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.195 7 G C 0.835 175.779 174.900 0.073 0.000 1.012 7 G CA 0.134 45.287 45.100 0.088 0.000 0.696 7 G HN 0.826 nan 8.290 nan 0.000 0.508 8 A N -0.244 122.606 122.820 0.050 0.000 2.076 8 A HA 0.091 4.410 4.320 -0.000 0.000 0.220 8 A C 2.002 179.599 177.584 0.021 0.000 1.160 8 A CA 2.002 54.060 52.037 0.035 0.000 0.653 8 A CB -0.211 18.803 19.000 0.024 0.000 0.801 8 A HN 0.518 nan 8.150 nan 0.000 0.455 9 K N -0.400 120.012 120.400 0.020 0.000 2.372 9 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 9 K C 0.865 177.473 176.600 0.012 0.000 1.022 9 K CA 0.147 56.440 56.287 0.010 0.000 1.125 9 K CB 0.527 33.030 32.500 0.005 0.000 0.855 9 K HN 0.390 nan 8.250 nan 0.000 0.524 10 G N 0.876 109.692 108.800 0.026 0.000 2.562 10 G HA2 0.012 3.972 3.960 -0.000 0.000 0.275 10 G HA3 0.012 3.972 3.960 -0.000 0.000 0.275 10 G C 0.450 175.355 174.900 0.009 0.000 1.196 10 G CA -0.388 44.730 45.100 0.031 0.000 0.908 10 G HN 0.010 nan 8.290 nan 0.000 0.524 11 K N -0.611 119.794 120.400 0.008 0.000 2.044 11 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 11 K C 2.437 179.014 176.600 -0.039 0.000 1.049 11 K CA 1.639 57.919 56.287 -0.011 0.000 0.927 11 K CB -0.220 32.279 32.500 -0.002 0.000 0.713 11 K HN 0.263 nan 8.250 nan 0.000 0.443 12 V N -0.286 119.583 119.914 -0.074 0.000 2.446 12 V HA -0.052 4.068 4.120 -0.000 0.000 0.244 12 V C 2.278 178.225 176.094 -0.244 0.000 1.039 12 V CA 1.817 63.976 62.300 -0.235 0.000 1.045 12 V CB -0.464 31.054 31.823 -0.509 0.000 0.681 12 V HN 0.561 nan 8.190 nan 0.000 0.459 13 G N 0.154 108.897 108.800 -0.096 0.000 2.440 13 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 13 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 13 G C 1.770 176.659 174.900 -0.018 0.000 1.154 13 G CA 1.163 46.261 45.100 -0.002 0.000 0.767 13 G HN 0.584 nan 8.290 nan 0.000 0.552 14 A N 0.297 123.104 122.820 -0.022 0.000 1.908 14 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 14 A C 2.533 180.098 177.584 -0.030 0.000 1.181 14 A CA 2.506 54.532 52.037 -0.019 0.000 0.627 14 A CB -0.996 17.994 19.000 -0.017 0.000 0.818 14 A HN 0.304 nan 8.150 nan 0.000 0.445 15 T N 0.033 114.556 114.554 -0.052 0.000 2.746 15 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 15 T C 1.933 176.600 174.700 -0.054 0.000 1.039 15 T CA 1.655 63.721 62.100 -0.056 0.000 1.142 15 T CB -0.240 68.585 68.868 -0.073 0.000 0.866 15 T HN 0.307 nan 8.240 nan 0.000 0.444 16 M N 0.681 120.239 119.600 -0.070 0.000 2.200 16 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 16 M C 2.489 178.783 176.300 -0.010 0.000 1.066 16 M CA 0.827 56.102 55.300 -0.042 0.000 1.127 16 M CB -1.414 31.173 32.600 -0.023 0.000 1.379 16 M HN 0.124 nan 8.290 nan 0.000 0.420 17 V N 0.602 120.514 119.914 -0.004 0.000 2.233 17 V HA -0.311 3.808 4.120 -0.000 0.000 0.247 17 V C 2.558 178.651 176.094 -0.002 0.000 1.050 17 V CA 1.907 64.209 62.300 0.004 0.000 1.010 17 V CB -0.681 31.145 31.823 0.005 0.000 0.637 17 V HN 0.438 nan 8.190 nan 0.000 0.444 18 R N -0.200 120.295 120.500 -0.008 0.000 2.103 18 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 18 R C 2.375 178.671 176.300 -0.008 0.000 1.142 18 R CA 1.662 57.757 56.100 -0.009 0.000 0.960 18 R CB -0.633 29.659 30.300 -0.013 0.000 0.858 18 R HN 0.573 nan 8.270 nan 0.000 0.439 19 A N 0.338 123.152 122.820 -0.011 0.000 1.930 19 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 19 A C 2.323 179.906 177.584 -0.002 0.000 1.175 19 A CA 1.210 53.242 52.037 -0.008 0.000 0.627 19 A CB -0.298 18.695 19.000 -0.012 0.000 0.815 19 A HN 0.122 nan 8.150 nan 0.000 0.443 20 V N -0.186 119.729 119.914 0.001 0.000 2.323 20 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 20 V C 3.057 179.155 176.094 0.007 0.000 1.041 20 V CA 1.732 64.035 62.300 0.006 0.000 1.025 20 V CB -1.265 30.565 31.823 0.012 0.000 0.656 20 V HN 0.589 nan 8.190 nan 0.000 0.451 21 A N 0.285 123.108 122.820 0.005 0.000 1.917 21 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 21 A C 2.399 179.985 177.584 0.003 0.000 1.182 21 A CA 2.378 54.418 52.037 0.004 0.000 0.633 21 A CB -0.841 18.161 19.000 0.003 0.000 0.819 21 A HN 0.591 nan 8.150 nan 0.000 0.448 22 A N -0.291 122.530 122.820 0.001 0.000 1.969 22 A HA 0.407 4.727 4.320 -0.000 0.000 0.218 22 A C 1.576 179.161 177.584 0.002 0.000 1.169 22 A CA 1.005 53.043 52.037 0.001 0.000 0.635 22 A CB -1.021 17.978 19.000 -0.001 0.000 0.810 22 A HN 1.250 nan 8.150 nan 0.000 0.445 23 A N 0.753 123.575 122.820 0.004 0.000 2.522 23 A HA 0.282 4.602 4.320 -0.000 0.000 0.256 23 A C 0.482 178.069 177.584 0.006 0.000 1.086 23 A CA 0.103 52.143 52.037 0.005 0.000 0.763 23 A CB 0.032 19.037 19.000 0.007 0.000 1.024 23 A HN 0.368 nan 8.150 nan 0.000 0.502 24 D N 1.562 121.966 120.400 0.006 0.000 2.219 24 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 24 D C 1.184 177.489 176.300 0.007 0.000 0.970 24 D CA 1.594 55.598 54.000 0.006 0.000 0.851 24 D CB 0.069 40.872 40.800 0.005 0.000 0.943 24 D HN 0.816 nan 8.370 nan 0.000 0.488 25 D N -0.107 120.298 120.400 0.008 0.000 2.348 25 D HA -0.059 4.580 4.640 -0.000 0.000 0.211 25 D C 0.660 176.967 176.300 0.011 0.000 0.998 25 D CA 0.072 54.078 54.000 0.009 0.000 0.873 25 D CB 0.319 41.124 40.800 0.009 0.000 0.925 25 D HN 0.186 nan 8.370 nan 0.000 0.524 26 L N 0.934 122.164 121.223 0.012 0.000 2.322 26 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 26 L C -0.381 176.498 176.870 0.014 0.000 1.014 26 L CA -0.569 54.280 54.840 0.014 0.000 0.815 26 L CB 2.141 44.209 42.059 0.014 0.000 1.247 26 L HN -0.272 nan 8.230 nan 0.000 0.421 27 T N 3.895 118.459 114.554 0.017 0.000 2.781 27 T HA 0.255 4.605 4.350 -0.000 0.000 0.305 27 T C -0.107 174.604 174.700 0.018 0.000 1.001 27 T CA -0.420 61.690 62.100 0.016 0.000 0.950 27 T CB 0.849 69.726 68.868 0.015 0.000 0.955 27 T HN 0.242 nan 8.240 nan 0.000 0.471 28 L N 4.829 126.061 121.223 0.016 0.000 2.638 28 L HA 0.141 4.481 4.340 -0.000 0.000 0.273 28 L C 1.358 178.238 176.870 0.017 0.000 1.147 28 L CA 0.664 55.514 54.840 0.017 0.000 0.941 28 L CB 0.048 42.115 42.059 0.014 0.000 1.251 28 L HN 0.716 nan 8.230 nan 0.000 0.479 29 S N 3.100 118.812 115.700 0.021 0.000 2.502 29 S HA 0.645 5.115 4.470 -0.000 0.000 0.215 29 S C 0.532 175.144 174.600 0.019 0.000 1.009 29 S CA 0.128 58.340 58.200 0.020 0.000 0.908 29 S CB 0.227 63.442 63.200 0.024 0.000 0.801 29 S HN 0.898 nan 8.310 nan 0.000 0.505 30 A N 0.574 123.406 122.820 0.020 0.000 2.594 30 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 30 A C -1.538 176.056 177.584 0.017 0.000 1.061 30 A CA -0.729 51.318 52.037 0.017 0.000 0.689 30 A CB 1.098 20.110 19.000 0.020 0.000 1.280 30 A HN 0.228 nan 8.150 nan 0.000 0.406 31 E N 1.889 122.095 120.200 0.011 0.000 2.580 31 E HA 0.388 4.738 4.350 -0.000 0.000 0.248 31 E C -1.354 175.249 176.600 0.005 0.000 1.018 31 E CA -0.209 56.197 56.400 0.011 0.000 0.775 31 E CB 1.329 31.034 29.700 0.009 0.000 1.378 31 E HN 0.560 nan 8.360 nan 0.000 0.401 32 L N 1.945 123.171 121.223 0.005 0.000 2.309 32 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 32 L C -0.036 176.834 176.870 0.000 0.000 1.036 32 L CA -0.491 54.344 54.840 -0.008 0.000 0.806 32 L CB 1.265 43.309 42.059 -0.027 0.000 1.220 32 L HN 0.450 nan 8.230 nan 0.000 0.429 33 D N 0.887 121.283 120.400 -0.007 0.000 2.808 33 D HA 0.601 5.241 4.640 -0.000 0.000 0.249 33 D C -0.468 175.824 176.300 -0.014 0.000 1.151 33 D CA -0.393 53.606 54.000 -0.001 0.000 1.089 33 D CB 1.363 42.165 40.800 0.003 0.000 1.295 33 D HN 0.615 nan 8.370 nan 0.000 0.631 34 A N -0.973 121.839 122.820 -0.012 0.000 2.488 34 A HA 0.479 4.799 4.320 -0.000 0.000 0.249 34 A C 1.123 178.691 177.584 -0.028 0.000 1.083 34 A CA 0.762 52.786 52.037 -0.021 0.000 0.768 34 A CB -0.704 18.283 19.000 -0.021 0.000 1.017 34 A HN 1.080 nan 8.150 nan 0.000 0.496 35 G N 2.010 110.788 108.800 -0.036 0.000 2.179 35 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 35 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 35 G C -0.102 174.771 174.900 -0.044 0.000 0.977 35 G CA 0.303 45.380 45.100 -0.039 0.000 0.641 35 G HN 0.806 nan 8.290 nan 0.000 0.533 36 D N 2.539 122.910 120.400 -0.049 0.000 2.317 36 D HA 0.414 5.054 4.640 -0.000 0.000 0.252 36 D C -1.674 174.574 176.300 -0.087 0.000 1.174 36 D CA -0.795 53.171 54.000 -0.056 0.000 0.866 36 D CB 1.389 42.161 40.800 -0.046 0.000 1.127 36 D HN 0.226 nan 8.370 nan 0.000 0.467 37 P HA 0.036 nan 4.420 nan 0.000 0.268 37 P C 1.013 178.195 177.300 -0.197 0.000 1.205 37 P CA -0.264 62.758 63.100 -0.130 0.000 0.771 37 P CB 1.144 32.791 31.700 -0.089 0.000 0.858 38 L N 1.668 122.675 121.223 -0.361 0.000 2.353 38 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 38 L C 2.353 178.971 176.870 -0.421 0.000 1.133 38 L CA 1.249 55.720 54.840 -0.615 0.000 0.798 38 L CB -0.719 40.501 42.059 -1.398 0.000 0.922 38 L HN 0.365 nan 8.230 nan 0.000 0.445 39 S N -0.026 115.549 115.700 -0.208 0.000 2.419 39 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 39 S C 1.948 176.564 174.600 0.027 0.000 1.016 39 S CA 0.958 59.167 58.200 0.015 0.000 0.974 39 S CB -0.278 62.934 63.200 0.019 0.000 0.786 39 S HN 0.358 nan 8.310 nan 0.000 0.492 40 L N 0.992 122.201 121.223 -0.023 0.000 2.129 40 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 40 L C 2.150 179.033 176.870 0.023 0.000 1.087 40 L CA 1.053 55.890 54.840 -0.005 0.000 0.757 40 L CB -0.659 41.386 42.059 -0.023 0.000 0.896 40 L HN 0.328 nan 8.230 nan 0.000 0.434 41 L N -0.721 120.525 121.223 0.039 0.000 1.994 41 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 41 L C 2.835 179.764 176.870 0.099 0.000 1.071 41 L CA 2.045 56.936 54.840 0.085 0.000 0.745 41 L CB -1.151 40.999 42.059 0.150 0.000 0.892 41 L HN 0.446 nan 8.230 nan 0.000 0.431 42 T N -4.148 110.491 114.554 0.141 0.000 2.867 42 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 42 T C 1.463 176.195 174.700 0.055 0.000 1.057 42 T CA 1.149 63.306 62.100 0.095 0.000 1.136 42 T CB -0.354 68.582 68.868 0.113 0.000 0.874 42 T HN 0.185 nan 8.240 nan 0.000 0.466 43 D N 2.119 122.550 120.400 0.051 0.000 2.117 43 D HA 0.016 4.656 4.640 -0.000 0.000 0.197 43 D C 2.194 178.508 176.300 0.024 0.000 0.987 43 D CA 1.438 55.456 54.000 0.030 0.000 0.829 43 D CB -0.864 39.950 40.800 0.023 0.000 0.961 43 D HN 0.604 nan 8.370 nan 0.000 0.460 44 G N -0.164 108.651 108.800 0.026 0.000 3.124 44 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.212 44 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.212 44 G C 0.033 174.946 174.900 0.022 0.000 1.181 44 G CA -0.214 44.900 45.100 0.022 0.000 0.803 44 G HN 0.304 nan 8.290 nan 0.000 0.529 45 N N -0.008 118.705 118.700 0.023 0.000 2.705 45 N HA -0.156 4.583 4.740 -0.000 0.000 0.255 45 N C -0.277 175.246 175.510 0.021 0.000 1.008 45 N CA 0.401 53.462 53.050 0.018 0.000 0.742 45 N CB -0.970 37.525 38.487 0.013 0.000 0.906 45 N HN 0.187 nan 8.380 nan 0.000 0.541 46 T N 0.205 114.777 114.554 0.030 0.000 2.870 46 T HA 0.070 4.420 4.350 -0.000 0.000 0.300 46 T C 1.315 176.031 174.700 0.027 0.000 0.989 46 T CA 0.107 62.228 62.100 0.035 0.000 1.139 46 T CB 1.160 70.058 68.868 0.049 0.000 0.920 46 T HN 0.217 nan 8.240 nan 0.000 0.537 47 E N 1.365 121.589 120.200 0.040 0.000 2.244 47 E HA 0.173 4.523 4.350 -0.000 0.000 0.196 47 E C -0.059 176.596 176.600 0.091 0.000 0.939 47 E CA 0.160 56.591 56.400 0.051 0.000 0.884 47 E CB 0.678 30.426 29.700 0.079 0.000 0.850 47 E HN 0.339 nan 8.360 nan 0.000 0.481 48 V N 1.269 121.242 119.914 0.098 0.000 2.841 48 V HA 0.382 4.502 4.120 -0.000 0.000 0.310 48 V C -0.582 175.561 176.094 0.082 0.000 1.090 48 V CA -1.001 61.373 62.300 0.122 0.000 0.930 48 V CB 2.271 34.166 31.823 0.120 0.000 1.014 48 V HN -0.179 nan 8.190 nan 0.000 0.425 49 V N 4.503 124.466 119.914 0.082 0.000 2.680 49 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 49 V C -0.400 175.726 176.094 0.054 0.000 1.052 49 V CA -0.513 61.827 62.300 0.066 0.000 0.908 49 V CB 2.127 33.992 31.823 0.071 0.000 1.001 49 V HN 0.721 nan 8.190 nan 0.000 0.431 50 I N 3.733 124.334 120.570 0.051 0.000 2.359 50 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 50 I C -0.448 175.702 176.117 0.054 0.000 0.987 50 I CA -0.093 61.233 61.300 0.045 0.000 1.225 50 I CB 1.327 39.379 38.000 0.086 0.000 1.366 50 I HN 0.525 nan 8.210 nan 0.000 0.466 51 D N 7.176 127.544 120.400 -0.054 0.000 2.462 51 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 51 D C -1.409 174.726 176.300 -0.275 0.000 1.122 51 D CA -0.297 53.667 54.000 -0.061 0.000 0.864 51 D CB 0.996 41.778 40.800 -0.029 0.000 1.098 51 D HN 0.237 nan 8.370 nan 0.000 0.541 52 F N 2.707 122.685 119.950 0.046 0.000 2.686 52 F HA 0.168 4.695 4.527 -0.000 0.000 0.365 52 F C 1.228 177.057 175.800 0.049 0.000 1.196 52 F CA -0.382 57.644 58.000 0.043 0.000 1.198 52 F CB 1.518 40.528 39.000 0.016 0.000 1.454 52 F HN 0.226 nan 8.300 nan 0.000 0.539 53 T N -2.471 112.176 114.554 0.155 0.000 2.233 53 T HA 0.354 4.704 4.350 -0.000 0.000 0.172 53 T C -0.548 174.252 174.700 0.167 0.000 0.740 53 T CA -0.167 62.017 62.100 0.140 0.000 1.172 53 T CB 0.755 69.683 68.868 0.100 0.000 2.941 53 T HN 0.323 nan 8.240 nan 0.000 0.398 54 H N 0.652 119.735 119.070 0.022 0.000 3.038 54 H HA 0.330 4.886 4.556 -0.000 0.000 0.362 54 H C -2.552 172.746 175.328 -0.050 0.000 1.167 54 H CA -1.593 54.453 56.048 -0.004 0.000 1.197 54 H CB 2.340 32.100 29.762 -0.003 0.000 1.840 54 H HN 0.083 nan 8.280 nan 0.000 0.540 55 P HA -0.172 nan 4.420 nan 0.000 0.218 55 P C 0.695 177.932 177.300 -0.104 0.000 1.152 55 P CA 1.481 64.367 63.100 -0.357 0.000 0.857 55 P CB 0.373 31.804 31.700 -0.448 0.000 0.787 56 D N -1.584 118.946 120.400 0.217 0.000 2.264 56 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 56 D C 1.677 178.032 176.300 0.091 0.000 0.966 56 D CA 1.110 55.219 54.000 0.182 0.000 0.864 56 D CB -0.198 40.735 40.800 0.221 0.000 0.933 56 D HN 0.212 nan 8.370 nan 0.000 0.499 57 V N -2.904 117.069 119.914 0.098 0.000 3.612 57 V HA 0.190 4.310 4.120 -0.000 0.000 0.268 57 V C 1.869 177.993 176.094 0.050 0.000 1.365 57 V CA -0.069 62.265 62.300 0.057 0.000 1.044 57 V CB 0.197 32.050 31.823 0.050 0.000 0.820 57 V HN -0.009 nan 8.190 nan 0.000 0.444 58 V N 0.818 120.755 119.914 0.038 0.000 2.515 58 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 58 V C 2.488 178.667 176.094 0.142 0.000 1.058 58 V CA 2.588 64.930 62.300 0.071 0.000 1.064 58 V CB 0.016 31.864 31.823 0.041 0.000 0.675 58 V HN 0.480 nan 8.190 nan 0.000 0.461 59 M N 0.066 119.748 119.600 0.136 0.000 2.156 59 M HA 0.024 4.503 4.480 -0.000 0.000 0.264 59 M C 2.346 178.789 176.300 0.238 0.000 1.067 59 M CA 1.807 57.288 55.300 0.301 0.000 1.131 59 M CB -1.983 30.784 32.600 0.280 0.000 1.368 59 M HN 0.447 nan 8.290 nan 0.000 0.416 60 G N 0.758 109.633 108.800 0.125 0.000 2.440 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 60 G C 1.455 176.349 174.900 -0.009 0.000 1.154 60 G CA 0.933 46.051 45.100 0.030 0.000 0.767 60 G HN 0.384 nan 8.290 nan 0.000 0.552 61 N N 0.465 119.183 118.700 0.030 0.000 2.058 61 N HA -0.038 4.702 4.740 -0.000 0.000 0.191 61 N C 2.265 177.818 175.510 0.072 0.000 1.037 61 N CA 0.681 53.755 53.050 0.039 0.000 0.848 61 N CB -0.567 37.948 38.487 0.048 0.000 1.021 61 N HN 0.286 nan 8.380 nan 0.000 0.422 62 L N 1.242 122.515 121.223 0.085 0.000 2.012 62 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 62 L C 2.468 179.265 176.870 -0.122 0.000 1.073 62 L CA 1.480 56.373 54.840 0.088 0.000 0.748 62 L CB -0.420 41.807 42.059 0.281 0.000 0.891 62 L HN 0.315 nan 8.230 nan 0.000 0.431 63 E N -0.164 119.738 120.200 -0.497 0.000 2.097 63 E HA -0.331 4.019 4.350 -0.000 0.000 0.196 63 E C 2.129 178.459 176.600 -0.450 0.000 1.000 63 E CA 1.906 57.694 56.400 -1.020 0.000 0.804 63 E CB -0.304 28.605 29.700 -1.318 0.000 0.740 63 E HN 0.420 nan 8.360 nan 0.000 0.454 64 F N 0.917 120.673 119.950 -0.324 0.000 2.102 64 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 64 F C 1.898 177.604 175.800 -0.157 0.000 1.105 64 F CA 1.415 59.294 58.000 -0.202 0.000 1.239 64 F CB -0.117 38.804 39.000 -0.132 0.000 0.991 64 F HN 0.012 nan 8.300 nan 0.000 0.474 65 L N -0.032 121.211 121.223 0.032 0.000 2.017 65 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 65 L C 2.458 179.236 176.870 -0.154 0.000 1.073 65 L CA 1.547 56.374 54.840 -0.021 0.000 0.745 65 L CB -0.754 41.344 42.059 0.066 0.000 0.894 65 L HN 0.183 nan 8.230 nan 0.000 0.432 66 I N 0.050 120.538 120.570 -0.135 0.000 2.142 66 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 66 I C 2.283 178.291 176.117 -0.183 0.000 1.078 66 I CA 1.658 62.890 61.300 -0.114 0.000 1.343 66 I CB -0.404 37.575 38.000 -0.035 0.000 1.046 66 I HN 0.296 nan 8.210 nan 0.000 0.405 67 D N 0.901 121.140 120.400 -0.268 0.000 2.228 67 D HA -0.214 4.426 4.640 -0.000 0.000 0.203 67 D C 1.563 177.674 176.300 -0.316 0.000 0.988 67 D CA 1.365 55.196 54.000 -0.282 0.000 0.864 67 D CB -0.146 40.455 40.800 -0.332 0.000 0.928 67 D HN 0.290 nan 8.370 nan 0.000 0.469 68 N N -1.018 117.439 118.700 -0.406 0.000 2.230 68 N HA 0.139 4.879 4.740 -0.000 0.000 0.202 68 N C 0.864 176.224 175.510 -0.250 0.000 1.119 68 N CA 0.585 53.405 53.050 -0.384 0.000 0.851 68 N CB 0.978 39.101 38.487 -0.607 0.000 0.990 68 N HN 0.268 nan 8.380 nan 0.000 0.497 69 G N 1.760 110.428 108.800 -0.221 0.000 2.198 69 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 69 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 69 G C 0.028 174.745 174.900 -0.304 0.000 1.025 69 G CA -0.006 44.965 45.100 -0.216 0.000 0.769 69 G HN 0.337 nan 8.290 nan 0.000 0.507 70 I N 1.809 122.231 120.570 -0.245 0.000 2.315 70 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 70 I C 0.733 176.745 176.117 -0.175 0.000 1.006 70 I CA -1.120 60.055 61.300 -0.209 0.000 1.265 70 I CB 0.630 38.589 38.000 -0.069 0.000 1.387 70 I HN 0.048 nan 8.210 nan 0.000 0.475 71 H N 4.824 123.902 119.070 0.014 0.000 2.790 71 H HA 0.344 4.900 4.556 -0.000 0.000 0.358 71 H C -0.019 175.326 175.328 0.030 0.000 1.103 71 H CA -0.179 55.882 56.048 0.020 0.000 1.426 71 H CB 1.057 30.830 29.762 0.019 0.000 1.424 71 H HN 0.692 nan 8.280 nan 0.000 0.599 72 A N 3.332 126.250 122.820 0.165 0.000 2.335 72 A HA 0.457 4.777 4.320 -0.000 0.000 0.304 72 A C -0.613 177.025 177.584 0.090 0.000 1.118 72 A CA -0.660 51.439 52.037 0.104 0.000 0.757 72 A CB 0.912 19.964 19.000 0.087 0.000 1.188 72 A HN 0.415 nan 8.150 nan 0.000 0.460 73 V N 3.678 123.635 119.914 0.072 0.000 2.334 73 V HA 0.409 4.529 4.120 -0.000 0.000 0.281 73 V C -0.443 175.665 176.094 0.023 0.000 1.016 73 V CA -0.386 61.965 62.300 0.084 0.000 0.832 73 V CB 1.194 33.044 31.823 0.046 0.000 0.999 73 V HN 0.625 nan 8.190 nan 0.000 0.439 74 V N 4.091 124.052 119.914 0.078 0.000 2.378 74 V HA 0.566 4.686 4.120 -0.000 0.000 0.288 74 V C 1.016 177.126 176.094 0.027 0.000 1.016 74 V CA 0.119 62.396 62.300 -0.039 0.000 0.840 74 V CB 1.416 33.221 31.823 -0.030 0.000 0.994 74 V HN 0.844 nan 8.190 nan 0.000 0.431 75 G N 2.453 111.008 108.800 -0.408 0.000 2.850 75 G HA2 0.041 4.001 3.960 -0.000 0.000 0.211 75 G HA3 0.041 4.001 3.960 -0.000 0.000 0.211 75 G C 0.648 175.423 174.900 -0.210 0.000 1.124 75 G CA 0.114 45.025 45.100 -0.315 0.000 0.769 75 G HN 0.591 nan 8.290 nan 0.000 0.535 76 T N 2.343 116.763 114.554 -0.223 0.000 2.933 76 T HA 0.317 4.667 4.350 -0.000 0.000 0.306 76 T C 1.050 175.808 174.700 0.097 0.000 1.045 76 T CA 0.771 62.866 62.100 -0.009 0.000 1.143 76 T CB 0.926 69.807 68.868 0.022 0.000 1.003 76 T HN 0.382 nan 8.240 nan 0.000 0.540 77 T N -0.334 114.218 114.554 -0.004 0.000 2.867 77 T HA 0.605 4.955 4.350 -0.000 0.000 0.286 77 T C 1.339 175.913 174.700 -0.211 0.000 1.022 77 T CA -0.221 61.868 62.100 -0.018 0.000 0.933 77 T CB 0.858 69.709 68.868 -0.029 0.000 1.280 77 T HN 1.153 nan 8.240 nan 0.000 0.566 78 G N -0.549 108.134 108.800 -0.195 0.000 2.141 78 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.231 78 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.231 78 G C -0.110 174.528 174.900 -0.436 0.000 0.984 78 G CA -0.460 44.455 45.100 -0.309 0.000 0.660 78 G HN 0.662 nan 8.290 nan 0.000 0.525 79 F N 3.035 122.825 119.950 -0.266 0.000 2.462 79 F HA 0.428 4.955 4.527 -0.000 0.000 0.360 79 F C 1.647 177.132 175.800 -0.524 0.000 1.134 79 F CA 0.660 58.347 58.000 -0.521 0.000 1.148 79 F CB 0.638 39.170 39.000 -0.780 0.000 1.147 79 F HN 0.205 nan 8.300 nan 0.000 0.550 80 T N -0.108 114.267 114.554 -0.298 0.000 2.824 80 T HA 0.504 4.854 4.350 -0.000 0.000 0.277 80 T C 1.288 175.915 174.700 -0.121 0.000 0.975 80 T CA -0.399 61.606 62.100 -0.157 0.000 0.966 80 T CB 1.579 70.375 68.868 -0.121 0.000 1.054 80 T HN 0.540 nan 8.240 nan 0.000 0.533 81 A N 0.113 122.977 122.820 0.073 0.000 1.933 81 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 81 A C 2.230 179.879 177.584 0.107 0.000 1.175 81 A CA 1.482 53.638 52.037 0.198 0.000 0.628 81 A CB -0.975 18.102 19.000 0.129 0.000 0.814 81 A HN 0.956 nan 8.150 nan 0.000 0.444 82 E N -0.707 119.501 120.200 0.012 0.000 2.150 82 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 82 E C 2.272 178.836 176.600 -0.061 0.000 0.985 82 E CA 0.730 57.114 56.400 -0.027 0.000 0.814 82 E CB -0.118 29.554 29.700 -0.046 0.000 0.752 82 E HN 0.534 nan 8.360 nan 0.000 0.466 83 R N -0.209 120.237 120.500 -0.090 0.000 2.115 83 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 83 R C 2.093 178.386 176.300 -0.012 0.000 1.100 83 R CA 0.813 56.858 56.100 -0.091 0.000 0.980 83 R CB -0.122 30.102 30.300 -0.127 0.000 0.875 83 R HN 0.181 nan 8.270 nan 0.000 0.445 84 F N 1.186 121.181 119.950 0.074 0.000 2.134 84 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 84 F C 2.622 178.387 175.800 -0.059 0.000 1.097 84 F CA 1.088 59.089 58.000 0.001 0.000 1.264 84 F CB -0.070 38.922 39.000 -0.014 0.000 1.001 84 F HN 0.051 nan 8.300 nan 0.000 0.479 85 Q N -0.201 119.670 119.800 0.118 0.000 2.096 85 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 85 Q C 2.115 178.042 176.000 -0.121 0.000 0.982 85 Q CA 1.850 57.652 55.803 -0.002 0.000 0.850 85 Q CB -0.288 28.437 28.738 -0.022 0.000 0.901 85 Q HN 0.288 nan 8.270 nan 0.000 0.422 86 Q N 0.205 119.870 119.800 -0.226 0.000 2.119 86 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 86 Q C 1.841 177.428 176.000 -0.688 0.000 0.972 86 Q CA 1.312 56.783 55.803 -0.552 0.000 0.847 86 Q CB -0.069 28.276 28.738 -0.655 0.000 0.903 86 Q HN 0.212 nan 8.270 nan 0.000 0.433 87 V N 0.921 120.678 119.914 -0.262 0.000 2.307 87 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 87 V C 2.236 178.374 176.094 0.073 0.000 1.045 87 V CA 2.027 64.355 62.300 0.046 0.000 1.024 87 V CB -0.594 31.331 31.823 0.171 0.000 0.651 87 V HN 0.394 nan 8.190 nan 0.000 0.449 88 E N 0.356 120.570 120.200 0.025 0.000 2.070 88 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 88 E C 2.455 179.060 176.600 0.009 0.000 1.004 88 E CA 1.821 58.233 56.400 0.021 0.000 0.805 88 E CB -0.468 29.233 29.700 0.003 0.000 0.744 88 E HN 0.543 nan 8.360 nan 0.000 0.451 89 S N 0.141 115.797 115.700 -0.074 0.000 2.370 89 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 89 S C 1.545 176.166 174.600 0.035 0.000 1.033 89 S CA 0.885 59.036 58.200 -0.082 0.000 1.011 89 S CB -0.231 62.845 63.200 -0.206 0.000 0.852 89 S HN 0.371 nan 8.310 nan 0.000 0.457 90 W N 1.372 122.690 121.300 0.030 0.000 2.388 90 W HA 0.160 4.820 4.660 -0.000 0.000 0.294 90 W C 1.716 178.242 176.519 0.012 0.000 1.212 90 W CA 0.235 57.593 57.345 0.021 0.000 1.271 90 W CB -1.087 28.390 29.460 0.029 0.000 1.126 90 W HN 0.300 nan 8.180 nan 0.000 0.535 91 L N -0.219 121.144 121.223 0.233 0.000 2.552 91 L HA -0.102 4.238 4.340 -0.000 0.000 0.227 91 L C 2.003 178.926 176.870 0.088 0.000 1.146 91 L CA 0.048 54.971 54.840 0.139 0.000 0.858 91 L CB -0.573 41.555 42.059 0.114 0.000 0.969 91 L HN -0.271 nan 8.230 nan 0.000 0.451 92 V N -0.032 119.932 119.914 0.084 0.000 2.427 92 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 92 V C 2.556 178.679 176.094 0.048 0.000 1.051 92 V CA 1.718 64.050 62.300 0.053 0.000 1.048 92 V CB -0.626 31.222 31.823 0.042 0.000 0.666 92 V HN 0.500 nan 8.190 nan 0.000 0.456 93 A N -1.258 121.598 122.820 0.061 0.000 2.167 93 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 93 A C 1.215 178.815 177.584 0.026 0.000 1.151 93 A CA 0.740 52.802 52.037 0.041 0.000 0.735 93 A CB -0.025 19.003 19.000 0.046 0.000 0.802 93 A HN 0.353 nan 8.150 nan 0.000 0.467 94 K N 0.092 120.513 120.400 0.036 0.000 2.562 94 K HA 0.283 4.603 4.320 -0.000 0.000 0.206 94 K C -2.593 174.025 176.600 0.030 0.000 1.033 94 K CA -1.496 54.802 56.287 0.019 0.000 1.029 94 K CB 1.360 33.863 32.500 0.004 0.000 1.393 94 K HN 0.093 nan 8.250 nan 0.000 0.539 95 P HA 0.050 nan 4.420 nan 0.000 0.241 95 P C 0.222 177.545 177.300 0.039 0.000 1.191 95 P CA 0.745 63.863 63.100 0.030 0.000 0.771 95 P CB 0.291 32.004 31.700 0.021 0.000 0.929 96 N N -1.849 116.875 118.700 0.039 0.000 2.236 96 N HA 0.059 4.799 4.740 -0.000 0.000 0.196 96 N C -0.261 175.323 175.510 0.124 0.000 1.114 96 N CA 0.175 53.263 53.050 0.063 0.000 0.859 96 N CB 0.260 38.769 38.487 0.037 0.000 0.982 96 N HN -0.015 nan 8.380 nan 0.000 0.493 97 T N -0.108 114.500 114.554 0.090 0.000 2.829 97 T HA 0.395 4.745 4.350 -0.000 0.000 0.282 97 T C -0.156 174.673 174.700 0.215 0.000 0.990 97 T CA -0.446 61.722 62.100 0.113 0.000 1.028 97 T CB 1.865 70.718 68.868 -0.026 0.000 0.951 97 T HN -0.206 nan 8.240 nan 0.000 0.460 98 S N 1.784 117.748 115.700 0.440 0.000 2.454 98 S HA 0.639 5.109 4.470 -0.000 0.000 0.306 98 S C -0.538 174.168 174.600 0.177 0.000 1.100 98 S CA -0.703 57.626 58.200 0.215 0.000 1.087 98 S CB 1.125 64.336 63.200 0.019 0.000 1.019 98 S HN 0.501 nan 8.310 nan 0.000 0.480 99 V N 4.398 124.367 119.914 0.091 0.000 2.483 99 V HA 0.484 4.604 4.120 -0.000 0.000 0.297 99 V C -0.628 175.481 176.094 0.024 0.000 1.027 99 V CA -0.605 61.736 62.300 0.069 0.000 0.855 99 V CB 1.520 33.386 31.823 0.071 0.000 0.995 99 V HN 0.774 nan 8.190 nan 0.000 0.424 100 L N 6.339 127.582 121.223 0.033 0.000 2.313 100 L HA 0.689 5.029 4.340 -0.000 0.000 0.283 100 L C -1.010 175.861 176.870 0.001 0.000 1.013 100 L CA -0.331 54.518 54.840 0.014 0.000 0.816 100 L CB 1.307 43.401 42.059 0.058 0.000 1.236 100 L HN 0.572 nan 8.230 nan 0.000 0.419 101 I N 4.981 125.495 120.570 -0.093 0.000 2.418 101 I HA 0.573 4.743 4.170 -0.000 0.000 0.287 101 I C -0.342 175.646 176.117 -0.215 0.000 1.008 101 I CA -0.455 60.749 61.300 -0.160 0.000 1.104 101 I CB 1.957 39.780 38.000 -0.295 0.000 1.264 101 I HN 0.646 nan 8.210 nan 0.000 0.438 102 A N 8.224 130.817 122.820 -0.379 0.000 2.330 102 A HA 0.695 5.015 4.320 -0.000 0.000 0.313 102 A C -1.982 175.396 177.584 -0.345 0.000 1.124 102 A CA -1.440 50.249 52.037 -0.580 0.000 0.774 102 A CB 0.940 19.090 19.000 -1.417 0.000 1.198 102 A HN 0.531 nan 8.150 nan 0.000 0.465 103 P HA -0.059 nan 4.420 nan 0.000 0.223 103 P C -0.089 177.176 177.300 -0.059 0.000 1.151 103 P CA 1.019 64.091 63.100 -0.047 0.000 0.787 103 P CB 0.271 31.974 31.700 0.004 0.000 0.788 104 N N -1.250 117.370 118.700 -0.132 0.000 2.503 104 N HA 0.139 4.879 4.740 -0.000 0.000 0.287 104 N C -0.647 174.823 175.510 -0.067 0.000 1.096 104 N CA -0.495 52.541 53.050 -0.024 0.000 0.936 104 N CB 0.584 39.109 38.487 0.064 0.000 1.570 104 N HN -0.262 nan 8.380 nan 0.000 0.504 105 F N 0.968 121.003 119.950 0.142 0.000 2.797 105 F HA 0.328 4.855 4.527 -0.000 0.000 0.302 105 F C 1.530 177.503 175.800 0.288 0.000 1.130 105 F CA -0.033 58.089 58.000 0.204 0.000 1.387 105 F CB 0.487 39.636 39.000 0.249 0.000 1.107 105 F HN 0.457 nan 8.300 nan 0.000 0.577 106 A N 0.615 123.747 122.820 0.520 0.000 2.354 106 A HA 0.288 4.608 4.320 -0.000 0.000 0.281 106 A C 1.214 178.866 177.584 0.114 0.000 1.174 106 A CA -0.302 51.943 52.037 0.346 0.000 0.828 106 A CB -0.028 19.188 19.000 0.360 0.000 1.099 106 A HN 0.403 nan 8.150 nan 0.000 0.516 107 I N 3.013 123.635 120.570 0.087 0.000 2.226 107 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 107 I C 2.639 178.708 176.117 -0.080 0.000 1.100 107 I CA 1.757 63.062 61.300 0.008 0.000 1.374 107 I CB -0.319 37.700 38.000 0.031 0.000 1.057 107 I HN 0.783 nan 8.210 nan 0.000 0.413 108 G N 0.585 109.350 108.800 -0.058 0.000 2.476 108 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 108 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 108 G C 1.855 176.410 174.900 -0.575 0.000 1.164 108 G CA 0.964 45.980 45.100 -0.140 0.000 0.768 108 G HN 0.506 nan 8.290 nan 0.000 0.560 109 A N -0.154 122.104 122.820 -0.936 0.000 1.940 109 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 109 A C 2.623 180.028 177.584 -0.298 0.000 1.176 109 A CA 2.002 53.609 52.037 -0.717 0.000 0.631 109 A CB -0.550 18.254 19.000 -0.325 0.000 0.814 109 A HN 0.301 nan 8.150 nan 0.000 0.446 110 V N -0.042 119.742 119.914 -0.216 0.000 2.323 110 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 110 V C 2.543 178.505 176.094 -0.221 0.000 1.041 110 V CA 1.730 63.933 62.300 -0.162 0.000 1.025 110 V CB -0.781 30.968 31.823 -0.123 0.000 0.656 110 V HN 0.564 nan 8.190 nan 0.000 0.451 111 L N 0.872 121.913 121.223 -0.304 0.000 2.013 111 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 111 L C 2.797 179.228 176.870 -0.732 0.000 1.073 111 L CA 2.160 56.655 54.840 -0.576 0.000 0.753 111 L CB -0.799 40.948 42.059 -0.521 0.000 0.890 111 L HN 0.571 nan 8.230 nan 0.000 0.432 112 S N -0.454 115.029 115.700 -0.362 0.000 2.399 112 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 112 S C 2.013 176.600 174.600 -0.021 0.000 1.022 112 S CA 1.080 59.215 58.200 -0.107 0.000 0.983 112 S CB -0.262 62.943 63.200 0.010 0.000 0.803 112 S HN 0.320 nan 8.310 nan 0.000 0.480 113 M N 0.315 119.879 119.600 -0.061 0.000 2.132 113 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 113 M C 2.369 178.699 176.300 0.049 0.000 1.065 113 M CA 2.009 57.314 55.300 0.009 0.000 1.122 113 M CB -0.667 31.925 32.600 -0.014 0.000 1.365 113 M HN 0.556 nan 8.290 nan 0.000 0.411 114 H N 0.497 119.488 119.070 -0.131 0.000 2.290 114 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 114 H C 1.647 177.052 175.328 0.128 0.000 1.087 114 H CA 2.171 58.175 56.048 -0.074 0.000 1.291 114 H CB -0.438 29.195 29.762 -0.214 0.000 1.369 114 H HN 0.341 nan 8.280 nan 0.000 0.492 115 F N 0.018 119.973 119.950 0.008 0.000 2.134 115 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 115 F C 2.903 178.734 175.800 0.053 0.000 1.097 115 F CA 0.165 58.154 58.000 -0.018 0.000 1.264 115 F CB -0.485 38.562 39.000 0.078 0.000 1.001 115 F HN 0.357 nan 8.300 nan 0.000 0.479 116 A N 0.551 123.572 122.820 0.335 0.000 1.903 116 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 116 A C 2.183 179.935 177.584 0.280 0.000 1.191 116 A CA 2.249 54.537 52.037 0.419 0.000 0.638 116 A CB -0.870 18.320 19.000 0.318 0.000 0.823 116 A HN 0.368 nan 8.150 nan 0.000 0.451 117 K N -0.728 119.761 120.400 0.149 0.000 2.026 117 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 117 K C 2.278 178.891 176.600 0.021 0.000 1.048 117 K CA 1.767 58.097 56.287 0.073 0.000 0.929 117 K CB -0.248 32.277 32.500 0.042 0.000 0.713 117 K HN 0.639 nan 8.250 nan 0.000 0.439 118 Q N -0.577 119.222 119.800 -0.001 0.000 2.170 118 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 118 Q C 1.922 177.989 176.000 0.113 0.000 0.976 118 Q CA 1.457 57.276 55.803 0.026 0.000 0.858 118 Q CB -0.011 28.713 28.738 -0.023 0.000 0.907 118 Q HN 0.430 nan 8.270 nan 0.000 0.433 119 A N 0.418 123.251 122.820 0.022 0.000 2.021 119 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 119 A C 2.222 179.674 177.584 -0.220 0.000 1.163 119 A CA 0.893 52.912 52.037 -0.030 0.000 0.676 119 A CB -0.415 18.406 19.000 -0.298 0.000 0.818 119 A HN 0.356 nan 8.150 nan 0.000 0.453 120 A N 1.514 124.146 122.820 -0.313 0.000 1.903 120 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 120 A C 2.200 179.716 177.584 -0.114 0.000 1.191 120 A CA 2.038 53.963 52.037 -0.187 0.000 0.638 120 A CB -0.612 18.429 19.000 0.069 0.000 0.823 120 A HN 0.712 nan 8.150 nan 0.000 0.451 121 R N -1.652 118.666 120.500 -0.303 0.000 2.316 121 R HA 0.069 4.409 4.340 -0.000 0.000 0.202 121 R C 0.550 176.508 176.300 -0.569 0.000 1.029 121 R CA 1.180 56.999 56.100 -0.469 0.000 1.018 121 R CB -0.465 29.451 30.300 -0.641 0.000 0.888 121 R HN 0.472 nan 8.270 nan 0.000 0.471 122 F N -0.027 119.847 119.950 -0.127 0.000 2.641 122 F HA 0.385 4.912 4.527 -0.000 0.000 0.302 122 F C -0.236 175.176 175.800 -0.646 0.000 1.098 122 F CA -0.578 57.203 58.000 -0.365 0.000 1.318 122 F CB 0.418 39.131 39.000 -0.479 0.000 1.035 122 F HN -0.161 nan 8.300 nan 0.000 0.551 123 F N -0.615 119.360 119.950 0.042 0.000 2.599 123 F HA 0.317 4.844 4.527 -0.000 0.000 0.311 123 F C 0.758 176.605 175.800 0.079 0.000 1.076 123 F CA -1.197 56.855 58.000 0.085 0.000 0.937 123 F CB 1.097 40.186 39.000 0.149 0.000 1.282 123 F HN -0.320 nan 8.300 nan 0.000 0.460 124 D N 0.224 120.781 120.400 0.261 0.000 2.144 124 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 124 D C 0.117 176.525 176.300 0.180 0.000 0.978 124 D CA 1.374 55.474 54.000 0.167 0.000 0.833 124 D CB 0.139 41.016 40.800 0.127 0.000 0.961 124 D HN 0.256 nan 8.370 nan 0.000 0.470 125 S N -0.754 115.085 115.700 0.232 0.000 2.536 125 S HA 0.797 5.267 4.470 -0.000 0.000 0.298 125 S C -0.600 174.130 174.600 0.217 0.000 1.083 125 S CA -0.861 57.446 58.200 0.178 0.000 0.995 125 S CB 2.611 65.884 63.200 0.122 0.000 1.058 125 S HN 0.196 nan 8.310 nan 0.000 0.488 126 A N 2.282 125.184 122.820 0.137 0.000 2.427 126 A HA 0.766 5.086 4.320 -0.000 0.000 0.298 126 A C -0.940 176.612 177.584 -0.053 0.000 1.036 126 A CA -0.749 51.301 52.037 0.021 0.000 0.701 126 A CB 1.218 20.318 19.000 0.166 0.000 1.250 126 A HN 0.745 nan 8.150 nan 0.000 0.412 127 E N 0.656 120.769 120.200 -0.146 0.000 2.393 127 E HA 0.596 4.946 4.350 -0.000 0.000 0.273 127 E C -1.416 175.115 176.600 -0.115 0.000 0.918 127 E CA -0.972 55.386 56.400 -0.071 0.000 0.773 127 E CB 2.608 32.334 29.700 0.043 0.000 1.275 127 E HN 0.362 nan 8.360 nan 0.000 0.451 128 V N 2.422 122.307 119.914 -0.048 0.000 2.495 128 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 128 V C -0.335 175.799 176.094 0.067 0.000 1.031 128 V CA -0.595 61.689 62.300 -0.026 0.000 0.871 128 V CB 1.276 33.082 31.823 -0.029 0.000 0.988 128 V HN 0.517 nan 8.190 nan 0.000 0.432 129 I N 4.698 125.311 120.570 0.073 0.000 2.382 129 I HA 0.484 4.654 4.170 -0.000 0.000 0.286 129 I C -0.322 175.856 176.117 0.101 0.000 1.002 129 I CA -0.511 60.858 61.300 0.114 0.000 1.135 129 I CB 1.888 39.931 38.000 0.072 0.000 1.288 129 I HN 0.804 nan 8.210 nan 0.000 0.448 130 E N 7.332 127.611 120.200 0.131 0.000 2.207 130 E HA 0.799 5.148 4.350 -0.000 0.000 0.270 130 E C -1.534 175.189 176.600 0.206 0.000 0.927 130 E CA -0.732 55.779 56.400 0.184 0.000 0.799 130 E CB 1.932 31.781 29.700 0.248 0.000 1.172 130 E HN 0.366 nan 8.360 nan 0.000 0.404 131 L N 2.463 123.810 121.223 0.206 0.000 2.439 131 L HA 0.535 4.875 4.340 -0.000 0.000 0.270 131 L C -0.998 175.946 176.870 0.123 0.000 0.972 131 L CA -0.502 54.436 54.840 0.163 0.000 0.836 131 L CB 1.571 43.661 42.059 0.052 0.000 1.255 131 L HN 0.640 nan 8.230 nan 0.000 0.404 132 H N -1.260 117.870 119.070 0.099 0.000 2.908 132 H HA 0.577 5.133 4.556 -0.000 0.000 0.350 132 H C -0.692 174.654 175.328 0.030 0.000 1.217 132 H CA -0.957 55.132 56.048 0.067 0.000 1.168 132 H CB 1.179 30.886 29.762 -0.093 0.000 1.891 132 H HN 0.717 nan 8.280 nan 0.000 0.566 133 H N -0.235 118.982 119.070 0.244 0.000 2.836 133 H HA 0.117 4.673 4.556 -0.000 0.000 0.368 133 H C -2.066 173.304 175.328 0.070 0.000 1.164 133 H CA -1.770 54.364 56.048 0.142 0.000 1.425 133 H CB 0.240 30.108 29.762 0.177 0.000 1.414 133 H HN 0.356 nan 8.280 nan 0.000 0.614 134 P HA -0.035 nan 4.420 nan 0.000 0.256 134 P C -0.057 177.122 177.300 -0.202 0.000 1.335 134 P CA 0.703 63.732 63.100 -0.118 0.000 0.808 134 P CB 0.068 31.669 31.700 -0.164 0.000 1.305 135 H N -1.174 118.065 119.070 0.282 0.000 2.652 135 H HA 0.190 4.746 4.556 -0.000 0.000 0.274 135 H C 0.728 176.146 175.328 0.149 0.000 1.021 135 H CA -0.197 56.005 56.048 0.256 0.000 1.187 135 H CB 0.606 30.568 29.762 0.334 0.000 1.505 135 H HN 0.212 nan 8.280 nan 0.000 0.530 136 K N 1.324 121.723 120.400 -0.002 0.000 2.379 136 K HA 0.267 4.587 4.320 -0.000 0.000 0.284 136 K C 1.013 177.594 176.600 -0.032 0.000 1.044 136 K CA 0.080 56.309 56.287 -0.096 0.000 0.974 136 K CB 0.963 33.260 32.500 -0.338 0.000 0.962 136 K HN 0.055 nan 8.250 nan 0.000 0.474 137 A N 4.106 126.927 122.820 0.002 0.000 1.970 137 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 137 A C 0.015 177.581 177.584 -0.031 0.000 1.170 137 A CA 1.082 53.122 52.037 0.006 0.000 0.645 137 A CB -0.230 18.790 19.000 0.033 0.000 0.816 137 A HN 0.894 nan 8.150 nan 0.000 0.447 138 D N -0.589 119.772 120.400 -0.066 0.000 2.192 138 D HA 0.576 5.216 4.640 -0.000 0.000 0.246 138 D C -0.674 175.564 176.300 -0.104 0.000 1.042 138 D CA -0.083 53.870 54.000 -0.079 0.000 0.847 138 D CB 1.654 42.401 40.800 -0.087 0.000 1.186 138 D HN 0.181 nan 8.370 nan 0.000 0.461 139 A N 3.054 125.827 122.820 -0.077 0.000 2.375 139 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 139 A C -2.404 175.147 177.584 -0.055 0.000 1.066 139 A CA -1.034 50.960 52.037 -0.073 0.000 0.722 139 A CB 1.112 20.081 19.000 -0.051 0.000 1.206 139 A HN 0.560 nan 8.150 nan 0.000 0.435 140 P HA 0.381 nan 4.420 nan 0.000 0.277 140 P C 0.361 177.603 177.300 -0.097 0.000 1.276 140 P CA -0.217 62.847 63.100 -0.061 0.000 0.788 140 P CB 0.510 32.189 31.700 -0.034 0.000 1.114 141 S N -1.606 114.018 115.700 -0.127 0.000 2.584 141 S HA 0.210 4.680 4.470 -0.000 0.000 0.270 141 S C 1.634 176.210 174.600 -0.040 0.000 1.346 141 S CA -0.022 58.093 58.200 -0.142 0.000 1.018 141 S CB 0.233 63.338 63.200 -0.158 0.000 0.899 141 S HN 0.660 nan 8.310 nan 0.000 0.542 142 G N 1.078 109.863 108.800 -0.025 0.000 2.442 142 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 142 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 142 G C 1.231 176.150 174.900 0.032 0.000 1.141 142 G CA 1.202 46.306 45.100 0.007 0.000 0.763 142 G HN 0.763 nan 8.290 nan 0.000 0.554 143 T N 1.662 116.249 114.554 0.056 0.000 2.708 143 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 143 T C 2.842 177.579 174.700 0.062 0.000 1.037 143 T CA 1.624 63.766 62.100 0.070 0.000 1.146 143 T CB -0.437 68.502 68.868 0.117 0.000 0.865 143 T HN 0.380 nan 8.240 nan 0.000 0.435 144 A N 1.573 124.436 122.820 0.070 0.000 1.877 144 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 144 A C 2.671 180.270 177.584 0.024 0.000 1.186 144 A CA 1.989 54.058 52.037 0.053 0.000 0.620 144 A CB -1.255 17.781 19.000 0.061 0.000 0.822 144 A HN 0.511 nan 8.150 nan 0.000 0.443 145 A N 0.138 122.967 122.820 0.014 0.000 1.865 145 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 145 A C 2.243 179.837 177.584 0.018 0.000 1.191 145 A CA 2.226 54.267 52.037 0.007 0.000 0.623 145 A CB -0.583 18.418 19.000 0.001 0.000 0.826 145 A HN 0.625 nan 8.150 nan 0.000 0.444 146 R N -0.838 119.679 120.500 0.028 0.000 2.091 146 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 146 R C 2.042 178.360 176.300 0.030 0.000 1.136 146 R CA 2.311 58.429 56.100 0.031 0.000 0.959 146 R CB -0.963 29.358 30.300 0.034 0.000 0.856 146 R HN 0.421 nan 8.270 nan 0.000 0.437 147 T N 0.408 114.982 114.554 0.033 0.000 2.746 147 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 147 T C 1.841 176.565 174.700 0.041 0.000 1.039 147 T CA 1.476 63.600 62.100 0.040 0.000 1.142 147 T CB -0.376 68.516 68.868 0.041 0.000 0.866 147 T HN 0.515 nan 8.240 nan 0.000 0.444 148 A N 1.596 124.431 122.820 0.025 0.000 1.930 148 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 148 A C 2.250 179.850 177.584 0.027 0.000 1.175 148 A CA 1.442 53.490 52.037 0.018 0.000 0.627 148 A CB -0.400 18.598 19.000 -0.004 0.000 0.815 148 A HN 0.441 nan 8.150 nan 0.000 0.443 149 K N -0.456 119.958 120.400 0.024 0.000 2.097 149 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 149 K C 1.848 178.466 176.600 0.030 0.000 1.049 149 K CA 1.372 57.673 56.287 0.023 0.000 0.933 149 K CB -0.382 32.131 32.500 0.022 0.000 0.717 149 K HN 0.460 nan 8.250 nan 0.000 0.442 150 L N 0.756 122.002 121.223 0.038 0.000 2.027 150 L HA -0.186 4.153 4.340 -0.000 0.000 0.206 150 L C 2.343 179.249 176.870 0.060 0.000 1.074 150 L CA 1.157 56.024 54.840 0.044 0.000 0.745 150 L CB -0.352 41.738 42.059 0.051 0.000 0.898 150 L HN 0.159 nan 8.230 nan 0.000 0.433 151 I N -0.240 120.383 120.570 0.088 0.000 2.163 151 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 151 I C 2.791 178.959 176.117 0.087 0.000 1.085 151 I CA 1.264 62.642 61.300 0.129 0.000 1.347 151 I CB -0.497 37.605 38.000 0.170 0.000 1.044 151 I HN 0.238 nan 8.210 nan 0.000 0.408 152 A N 0.410 123.265 122.820 0.058 0.000 1.908 152 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 152 A C 2.216 179.814 177.584 0.023 0.000 1.181 152 A CA 2.253 54.313 52.037 0.037 0.000 0.627 152 A CB -0.591 18.424 19.000 0.025 0.000 0.818 152 A HN 0.443 nan 8.150 nan 0.000 0.445 153 E N 0.153 120.365 120.200 0.019 0.000 2.072 153 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 153 E C 1.931 178.529 176.600 -0.004 0.000 0.985 153 E CA 1.524 57.928 56.400 0.006 0.000 0.801 153 E CB -0.459 29.244 29.700 0.006 0.000 0.750 153 E HN 0.459 nan 8.360 nan 0.000 0.452 154 A N 0.406 123.225 122.820 -0.001 0.000 2.015 154 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 154 A C 1.860 179.413 177.584 -0.051 0.000 1.163 154 A CA 1.143 53.163 52.037 -0.029 0.000 0.646 154 A CB -0.278 18.708 19.000 -0.024 0.000 0.806 154 A HN 0.170 nan 8.150 nan 0.000 0.448 155 R N 0.366 120.855 120.500 -0.018 0.000 2.391 155 R HA 0.077 4.417 4.340 -0.000 0.000 0.249 155 R C -0.018 176.271 176.300 -0.019 0.000 0.957 155 R CA -0.025 56.063 56.100 -0.020 0.000 1.093 155 R CB -0.027 30.288 30.300 0.026 0.000 1.156 155 R HN 0.647 nan 8.270 nan 0.000 0.526 156 K N -0.240 120.147 120.400 -0.022 0.000 2.355 156 K HA 0.234 4.554 4.320 -0.000 0.000 0.270 156 K C 0.797 177.380 176.600 -0.028 0.000 1.003 156 K CA 0.490 56.766 56.287 -0.019 0.000 0.957 156 K CB 0.759 33.250 32.500 -0.015 0.000 0.939 156 K HN 0.071 nan 8.250 nan 0.000 0.482 157 G N 1.627 110.414 108.800 -0.021 0.000 2.253 157 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 157 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 157 G C 0.033 174.918 174.900 -0.025 0.000 0.998 157 G CA 0.220 45.306 45.100 -0.024 0.000 0.621 157 G HN 0.476 nan 8.290 nan 0.000 0.524 158 L N 1.492 122.700 121.223 -0.024 0.000 2.399 158 L HA 0.448 4.788 4.340 -0.000 0.000 0.266 158 L C -1.483 175.387 176.870 -0.001 0.000 1.114 158 L CA -1.914 52.916 54.840 -0.017 0.000 0.804 158 L CB 0.536 42.583 42.059 -0.020 0.000 1.146 158 L HN -0.059 nan 8.230 nan 0.000 0.451 159 P HA 0.102 nan 4.420 nan 0.000 0.268 159 P C -2.356 174.957 177.300 0.022 0.000 1.208 159 P CA -0.698 62.409 63.100 0.013 0.000 0.777 159 P CB -0.339 31.371 31.700 0.016 0.000 0.875 160 P HA 0.030 nan 4.420 nan 0.000 0.271 160 P C -0.467 176.855 177.300 0.038 0.000 1.233 160 P CA -0.128 62.988 63.100 0.027 0.000 0.789 160 P CB 0.344 32.056 31.700 0.020 0.000 0.951 161 N N 1.772 120.499 118.700 0.045 0.000 2.301 161 N HA 0.025 4.765 4.740 -0.000 0.000 0.267 161 N C -1.942 173.595 175.510 0.045 0.000 1.304 161 N CA -0.359 52.724 53.050 0.055 0.000 0.851 161 N CB -1.076 37.443 38.487 0.053 0.000 1.070 161 N HN 0.325 nan 8.380 nan 0.000 0.483 162 P HA 0.060 nan 4.420 nan 0.000 0.264 162 P C -0.680 176.643 177.300 0.038 0.000 1.193 162 P CA 0.356 63.481 63.100 0.040 0.000 0.763 162 P CB 0.552 32.279 31.700 0.044 0.000 0.810 163 D N 1.986 122.405 120.400 0.031 0.000 2.613 163 D HA 0.360 5.000 4.640 -0.000 0.000 0.230 163 D C -0.150 176.164 176.300 0.023 0.000 1.365 163 D CA -0.595 53.422 54.000 0.029 0.000 0.976 163 D CB 1.033 41.851 40.800 0.030 0.000 1.415 163 D HN 0.199 nan 8.370 nan 0.000 0.589 164 A N 2.781 125.614 122.820 0.022 0.000 2.370 164 A HA 0.239 4.559 4.320 -0.000 0.000 0.238 164 A C 0.679 178.272 177.584 0.016 0.000 1.289 164 A CA -0.093 51.954 52.037 0.018 0.000 0.885 164 A CB -0.305 18.705 19.000 0.017 0.000 0.961 164 A HN 0.424 nan 8.150 nan 0.000 0.499 165 T N 1.479 116.044 114.554 0.018 0.000 2.829 165 T HA 0.200 4.550 4.350 -0.000 0.000 0.293 165 T C 1.459 176.167 174.700 0.014 0.000 0.970 165 T CA 0.880 62.990 62.100 0.016 0.000 1.168 165 T CB 0.746 69.626 68.868 0.020 0.000 0.911 165 T HN 0.613 nan 8.240 nan 0.000 0.535 166 S N 1.394 117.101 115.700 0.011 0.000 2.575 166 S HA 0.166 4.636 4.470 -0.000 0.000 0.230 166 S C 0.840 175.445 174.600 0.009 0.000 1.062 166 S CA -0.082 58.124 58.200 0.010 0.000 0.913 166 S CB 0.317 63.522 63.200 0.008 0.000 0.837 166 S HN 0.774 nan 8.310 nan 0.000 0.487 167 T N 0.879 115.438 114.554 0.009 0.000 2.893 167 T HA 0.767 5.117 4.350 -0.000 0.000 0.293 167 T C -0.761 173.945 174.700 0.009 0.000 1.027 167 T CA -0.253 61.852 62.100 0.008 0.000 0.988 167 T CB 1.934 70.806 68.868 0.007 0.000 1.043 167 T HN 0.647 nan 8.240 nan 0.000 0.461 168 S N 2.155 117.861 115.700 0.010 0.000 2.550 168 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 168 S C -0.935 173.672 174.600 0.010 0.000 1.145 168 S CA -1.221 56.986 58.200 0.012 0.000 0.852 168 S CB 0.882 64.091 63.200 0.016 0.000 1.119 168 S HN 0.851 nan 8.310 nan 0.000 0.465 169 L N 2.230 123.460 121.223 0.011 0.000 2.349 169 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 169 L C -1.971 174.907 176.870 0.013 0.000 1.115 169 L CA -1.893 52.953 54.840 0.010 0.000 0.820 169 L CB 0.144 42.208 42.059 0.009 0.000 1.135 169 L HN 0.522 nan 8.230 nan 0.000 0.445 170 P HA -0.019 nan 4.420 nan 0.000 0.264 170 P C 0.819 178.128 177.300 0.015 0.000 1.183 170 P CA 0.722 63.828 63.100 0.011 0.000 0.763 170 P CB 0.734 32.439 31.700 0.007 0.000 0.807 171 G N 2.396 111.207 108.800 0.018 0.000 2.267 171 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 171 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 171 G C 1.209 176.140 174.900 0.051 0.000 0.998 171 G CA 0.767 45.882 45.100 0.026 0.000 0.620 171 G HN 0.730 nan 8.290 nan 0.000 0.529 172 A N 0.148 122.996 122.820 0.048 0.000 1.917 172 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 172 A C 2.151 179.808 177.584 0.121 0.000 1.182 172 A CA 2.098 54.172 52.037 0.061 0.000 0.633 172 A CB -0.316 18.705 19.000 0.036 0.000 0.819 172 A HN 0.391 nan 8.150 nan 0.000 0.448 173 R N -0.471 120.096 120.500 0.111 0.000 2.335 173 R HA 0.258 4.598 4.340 -0.000 0.000 0.223 173 R C 1.002 177.360 176.300 0.097 0.000 0.940 173 R CA 0.686 56.883 56.100 0.161 0.000 1.086 173 R CB -1.004 29.344 30.300 0.080 0.000 1.073 173 R HN 0.759 nan 8.270 nan 0.000 0.504 174 G N 0.358 109.192 108.800 0.057 0.000 2.725 174 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 174 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 174 G C -0.628 174.198 174.900 -0.124 0.000 1.357 174 G CA -0.455 44.556 45.100 -0.149 0.000 0.866 174 G HN 0.408 nan 8.290 nan 0.000 0.548 175 A N -0.182 122.547 122.820 -0.151 0.000 2.354 175 A HA 0.586 4.906 4.320 -0.000 0.000 0.269 175 A C 0.161 177.679 177.584 -0.110 0.000 1.109 175 A CA 0.773 52.751 52.037 -0.099 0.000 0.800 175 A CB 0.957 19.910 19.000 -0.078 0.000 1.045 175 A HN 1.161 nan 8.150 nan 0.000 0.489 176 D N 1.946 122.305 120.400 -0.068 0.000 2.373 176 D HA 0.400 5.040 4.640 -0.000 0.000 0.227 176 D C -1.120 175.155 176.300 -0.041 0.000 1.091 176 D CA -0.070 53.897 54.000 -0.054 0.000 0.840 176 D CB 1.063 41.843 40.800 -0.034 0.000 1.060 176 D HN 0.087 nan 8.370 nan 0.000 0.502 177 V N 4.660 124.550 119.914 -0.040 0.000 2.304 177 V HA 0.185 4.305 4.120 -0.000 0.000 0.278 177 V C -0.271 175.816 176.094 -0.012 0.000 1.018 177 V CA -0.812 61.474 62.300 -0.024 0.000 0.814 177 V CB 1.118 32.926 31.823 -0.025 0.000 1.021 177 V HN 0.617 nan 8.190 nan 0.000 0.440 178 D N 4.468 124.864 120.400 -0.007 0.000 2.701 178 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 178 D C 1.381 177.683 176.300 0.003 0.000 1.155 178 D CA 1.779 55.779 54.000 0.000 0.000 0.649 178 D CB -1.125 39.679 40.800 0.006 0.000 1.050 178 D HN 1.303 nan 8.370 nan 0.000 0.425 179 G N -1.430 107.369 108.800 -0.002 0.000 2.176 179 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 179 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 179 G C 0.215 175.117 174.900 0.003 0.000 0.979 179 G CA 0.237 45.338 45.100 0.003 0.000 0.641 179 G HN 0.465 nan 8.290 nan 0.000 0.530 180 I N 1.820 122.387 120.570 -0.005 0.000 2.321 180 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 180 I C -2.214 173.871 176.117 -0.052 0.000 0.998 180 I CA -3.101 58.191 61.300 -0.013 0.000 1.227 180 I CB 1.188 39.187 38.000 -0.002 0.000 1.368 180 I HN -0.162 nan 8.210 nan 0.000 0.466 181 P HA 0.238 nan 4.420 nan 0.000 0.275 181 P C -0.700 176.442 177.300 -0.263 0.000 1.227 181 P CA -0.194 62.799 63.100 -0.178 0.000 0.781 181 P CB 0.947 32.562 31.700 -0.142 0.000 0.906 182 V N 4.143 123.835 119.914 -0.371 0.000 2.482 182 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 182 V C -0.315 175.553 176.094 -0.376 0.000 1.026 182 V CA -0.551 61.582 62.300 -0.278 0.000 0.856 182 V CB 1.190 32.939 31.823 -0.122 0.000 1.001 182 V HN 0.591 nan 8.190 nan 0.000 0.424 183 H N 3.298 122.368 119.070 -0.001 0.000 2.459 183 H HA 0.727 5.283 4.556 -0.000 0.000 0.332 183 H C -0.083 175.255 175.328 0.016 0.000 1.094 183 H CA -0.418 55.632 56.048 0.003 0.000 1.224 183 H CB 2.306 32.066 29.762 -0.002 0.000 1.449 183 H HN 0.735 nan 8.280 nan 0.000 0.484 184 A N 3.981 126.868 122.820 0.112 0.000 2.267 184 A HA 0.438 4.758 4.320 -0.000 0.000 0.315 184 A C -0.237 177.394 177.584 0.078 0.000 1.297 184 A CA -0.629 51.458 52.037 0.082 0.000 0.865 184 A CB 0.419 19.436 19.000 0.029 0.000 1.165 184 A HN 0.430 nan 8.150 nan 0.000 0.513 185 V N 4.184 124.153 119.914 0.091 0.000 2.439 185 V HA 0.427 4.547 4.120 -0.000 0.000 0.282 185 V C -0.077 176.058 176.094 0.068 0.000 1.039 185 V CA -0.544 61.793 62.300 0.062 0.000 0.913 185 V CB 1.224 33.073 31.823 0.044 0.000 0.983 185 V HN 0.801 nan 8.190 nan 0.000 0.460 186 R N 4.739 125.260 120.500 0.036 0.000 2.337 186 R HA 0.644 4.984 4.340 -0.000 0.000 0.319 186 R C -1.357 174.952 176.300 0.015 0.000 0.954 186 R CA -0.587 55.527 56.100 0.024 0.000 0.840 186 R CB 1.502 31.799 30.300 -0.006 0.000 1.164 186 R HN 0.573 nan 8.270 nan 0.000 0.472 187 L N 1.514 122.755 121.223 0.031 0.000 2.470 187 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 187 L C -0.369 176.523 176.870 0.037 0.000 0.964 187 L CA -0.421 54.429 54.840 0.017 0.000 0.839 187 L CB 1.996 44.056 42.059 0.000 0.000 1.276 187 L HN 0.764 nan 8.230 nan 0.000 0.403 188 A N 2.996 125.827 122.820 0.018 0.000 2.555 188 A HA 0.451 4.771 4.320 -0.000 0.000 0.233 188 A C 1.382 178.993 177.584 0.045 0.000 1.060 188 A CA 0.980 53.037 52.037 0.034 0.000 0.759 188 A CB -0.320 18.688 19.000 0.014 0.000 0.995 188 A HN 1.857 nan 8.150 nan 0.000 0.506 189 G N 0.487 109.328 108.800 0.069 0.000 2.284 189 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.230 189 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.230 189 G C 0.210 175.160 174.900 0.084 0.000 1.021 189 G CA 0.263 45.396 45.100 0.055 0.000 0.619 189 G HN 0.829 nan 8.290 nan 0.000 0.510 190 L N 0.684 121.981 121.223 0.123 0.000 2.421 190 L HA 0.610 4.950 4.340 -0.000 0.000 0.263 190 L C 1.695 178.762 176.870 0.328 0.000 1.122 190 L CA -0.743 54.232 54.840 0.224 0.000 0.804 190 L CB 1.464 43.611 42.059 0.147 0.000 1.150 190 L HN 0.031 nan 8.230 nan 0.000 0.457 191 V N 0.269 120.425 119.914 0.404 0.000 3.355 191 V HA 0.433 4.553 4.120 -0.000 0.000 0.210 191 V C 0.167 176.276 176.094 0.025 0.000 1.157 191 V CA 0.324 62.738 62.300 0.191 0.000 1.336 191 V CB 0.280 32.121 31.823 0.029 0.000 1.317 191 V HN 0.762 nan 8.190 nan 0.000 0.503 192 A N 0.474 122.993 122.820 -0.502 0.000 2.599 192 A HA 0.681 5.001 4.320 -0.000 0.000 0.281 192 A C -0.930 176.184 177.584 -0.783 0.000 1.137 192 A CA -0.408 51.241 52.037 -0.648 0.000 0.767 192 A CB 0.340 19.277 19.000 -0.104 0.000 1.266 192 A HN 0.629 nan 8.150 nan 0.000 0.420 193 H N 0.901 119.750 119.070 -0.369 0.000 2.690 193 H HA 0.646 5.202 4.556 -0.000 0.000 0.368 193 H C -0.913 174.382 175.328 -0.055 0.000 1.150 193 H CA -0.473 55.482 56.048 -0.155 0.000 1.174 193 H CB 2.283 31.970 29.762 -0.125 0.000 1.684 193 H HN 0.744 nan 8.280 nan 0.000 0.538 194 Q N 1.381 121.264 119.800 0.138 0.000 2.284 194 Q HA 0.256 4.596 4.340 -0.000 0.000 0.269 194 Q C -1.543 174.523 176.000 0.111 0.000 1.026 194 Q CA -0.504 55.380 55.803 0.135 0.000 0.831 194 Q CB 2.778 31.608 28.738 0.154 0.000 1.322 194 Q HN 0.682 nan 8.270 nan 0.000 0.419 195 E N 2.703 122.945 120.200 0.070 0.000 2.185 195 E HA 0.366 4.716 4.350 -0.000 0.000 0.261 195 E C -1.407 175.179 176.600 -0.024 0.000 0.879 195 E CA -0.550 55.868 56.400 0.030 0.000 0.756 195 E CB 1.895 31.605 29.700 0.017 0.000 1.152 195 E HN 0.386 nan 8.360 nan 0.000 0.416 196 V N 6.038 125.913 119.914 -0.065 0.000 2.364 196 V HA 0.287 4.407 4.120 -0.000 0.000 0.272 196 V C -0.003 175.875 176.094 -0.359 0.000 1.036 196 V CA -0.489 61.673 62.300 -0.231 0.000 0.880 196 V CB 0.795 32.475 31.823 -0.238 0.000 0.991 196 V HN 0.560 nan 8.190 nan 0.000 0.460 197 L N 6.014 126.985 121.223 -0.420 0.000 2.272 197 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 197 L C -0.762 175.759 176.870 -0.580 0.000 1.032 197 L CA -0.106 54.515 54.840 -0.365 0.000 0.810 197 L CB 1.004 42.958 42.059 -0.176 0.000 1.205 197 L HN 0.448 nan 8.230 nan 0.000 0.422 198 F N 0.950 120.733 119.950 -0.278 0.000 2.469 198 F HA 0.764 5.291 4.527 -0.000 0.000 0.332 198 F C 0.724 176.247 175.800 -0.460 0.000 1.103 198 F CA -0.665 57.034 58.000 -0.502 0.000 0.979 198 F CB 2.326 40.649 39.000 -1.128 0.000 1.137 198 F HN 0.436 nan 8.300 nan 0.000 0.463 199 G N 0.772 109.605 108.800 0.056 0.000 2.706 199 G HA2 0.592 4.552 3.960 -0.000 0.000 0.297 199 G HA3 0.592 4.552 3.960 -0.000 0.000 0.297 199 G C -1.708 173.427 174.900 0.391 0.000 1.403 199 G CA -0.640 44.579 45.100 0.198 0.000 0.954 199 G HN 0.589 nan 8.290 nan 0.000 0.500 200 T N 0.253 115.019 114.554 0.353 0.000 2.885 200 T HA 0.343 4.693 4.350 -0.000 0.000 0.322 200 T C -0.894 173.903 174.700 0.161 0.000 1.387 200 T CA -0.579 61.676 62.100 0.258 0.000 1.041 200 T CB 1.779 70.803 68.868 0.260 0.000 1.287 200 T HN 0.504 nan 8.240 nan 0.000 0.491 201 E N 0.767 121.028 120.200 0.103 0.000 2.415 201 E HA 0.332 4.682 4.350 -0.000 0.000 0.263 201 E C 1.194 177.835 176.600 0.069 0.000 0.995 201 E CA 1.253 57.697 56.400 0.074 0.000 0.915 201 E CB 0.467 30.198 29.700 0.051 0.000 0.951 201 E HN 1.002 nan 8.360 nan 0.000 0.449 202 G N 3.302 112.140 108.800 0.063 0.000 2.234 202 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.260 202 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.260 202 G C 0.092 175.038 174.900 0.076 0.000 0.987 202 G CA 0.818 45.951 45.100 0.056 0.000 0.625 202 G HN 0.638 nan 8.290 nan 0.000 0.532 203 E N -0.344 119.928 120.200 0.120 0.000 2.352 203 E HA 0.606 4.956 4.350 -0.000 0.000 0.280 203 E C -0.569 176.174 176.600 0.238 0.000 0.930 203 E CA -0.197 56.303 56.400 0.165 0.000 0.765 203 E CB 1.533 31.332 29.700 0.165 0.000 1.219 203 E HN 0.502 nan 8.360 nan 0.000 0.434 204 T N 0.955 115.610 114.554 0.168 0.000 2.887 204 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 204 T C -0.780 173.955 174.700 0.058 0.000 1.021 204 T CA -0.902 61.258 62.100 0.101 0.000 1.000 204 T CB 1.585 70.480 68.868 0.044 0.000 1.034 204 T HN 0.423 nan 8.240 nan 0.000 0.467 205 L N 1.535 122.706 121.223 -0.085 0.000 2.438 205 L HA 0.736 5.076 4.340 -0.000 0.000 0.270 205 L C -0.973 175.886 176.870 -0.018 0.000 0.972 205 L CA -0.036 54.777 54.840 -0.045 0.000 0.831 205 L CB 2.376 44.393 42.059 -0.069 0.000 1.273 205 L HN 0.979 nan 8.230 nan 0.000 0.405 206 T N 5.958 120.526 114.554 0.023 0.000 2.881 206 T HA 0.640 4.990 4.350 -0.000 0.000 0.290 206 T C -0.554 174.184 174.700 0.063 0.000 1.000 206 T CA -0.172 61.933 62.100 0.008 0.000 0.978 206 T CB 1.208 70.071 68.868 -0.009 0.000 0.997 206 T HN 0.403 nan 8.240 nan 0.000 0.443 207 I N 2.948 123.565 120.570 0.078 0.000 2.389 207 I HA 0.583 4.753 4.170 -0.000 0.000 0.288 207 I C -0.078 176.104 176.117 0.110 0.000 0.999 207 I CA -0.846 60.537 61.300 0.138 0.000 1.129 207 I CB 1.530 39.663 38.000 0.222 0.000 1.288 207 I HN 0.303 nan 8.210 nan 0.000 0.444 208 R N 5.660 126.234 120.500 0.124 0.000 2.437 208 R HA 0.424 4.764 4.340 -0.000 0.000 0.310 208 R C -1.282 175.123 176.300 0.174 0.000 0.955 208 R CA -0.436 55.733 56.100 0.116 0.000 0.851 208 R CB 0.859 31.203 30.300 0.073 0.000 1.161 208 R HN 0.609 nan 8.270 nan 0.000 0.446 209 H N 3.356 122.467 119.070 0.069 0.000 2.489 209 H HA 0.388 4.944 4.556 -0.000 0.000 0.343 209 H C -1.321 174.032 175.328 0.041 0.000 1.086 209 H CA -0.667 55.413 56.048 0.054 0.000 1.198 209 H CB 1.585 31.374 29.762 0.045 0.000 1.490 209 H HN 0.664 nan 8.280 nan 0.000 0.504 210 D N 3.814 123.840 120.400 -0.624 0.000 2.481 210 D HA 0.120 4.760 4.640 -0.000 0.000 0.246 210 D C -0.665 175.195 176.300 -0.733 0.000 1.109 210 D CA -0.492 53.220 54.000 -0.481 0.000 0.845 210 D CB 2.059 42.807 40.800 -0.086 0.000 1.160 210 D HN 0.337 nan 8.370 nan 0.000 0.534 211 S N 2.263 117.567 115.700 -0.660 0.000 2.411 211 S HA 0.210 4.680 4.470 -0.000 0.000 0.294 211 S C 1.620 176.006 174.600 -0.357 0.000 1.115 211 S CA -0.514 57.426 58.200 -0.434 0.000 1.071 211 S CB 0.786 63.797 63.200 -0.314 0.000 0.967 211 S HN 0.379 nan 8.310 nan 0.000 0.488 212 L N 1.703 122.785 121.223 -0.234 0.000 2.477 212 L HA 0.291 4.631 4.340 -0.000 0.000 0.220 212 L C 0.429 177.232 176.870 -0.112 0.000 1.106 212 L CA 0.593 55.360 54.840 -0.122 0.000 0.851 212 L CB 0.138 42.159 42.059 -0.064 0.000 0.994 212 L HN 0.503 nan 8.230 nan 0.000 0.462 213 D N -0.897 119.400 120.400 -0.172 0.000 2.736 213 D HA 0.114 4.754 4.640 -0.000 0.000 0.223 213 D C 0.556 176.703 176.300 -0.254 0.000 1.231 213 D CA -0.486 53.423 54.000 -0.151 0.000 0.818 213 D CB 1.718 42.448 40.800 -0.116 0.000 1.587 213 D HN -0.018 nan 8.370 nan 0.000 0.463 214 R N 0.442 120.845 120.500 -0.161 0.000 2.285 214 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 214 R C 1.169 177.370 176.300 -0.166 0.000 1.068 214 R CA 1.709 57.731 56.100 -0.130 0.000 1.004 214 R CB -0.725 29.622 30.300 0.078 0.000 0.873 214 R HN 0.384 nan 8.270 nan 0.000 0.467 215 T N -0.934 113.526 114.554 -0.156 0.000 3.007 215 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 215 T C 1.988 176.599 174.700 -0.149 0.000 1.107 215 T CA 1.079 63.113 62.100 -0.110 0.000 1.118 215 T CB -0.234 68.586 68.868 -0.079 0.000 0.889 215 T HN 0.437 nan 8.240 nan 0.000 0.506 216 S N 0.928 116.445 115.700 -0.305 0.000 2.469 216 S HA -0.000 4.470 4.470 -0.000 0.000 0.238 216 S C 1.543 176.019 174.600 -0.206 0.000 0.998 216 S CA 0.434 58.453 58.200 -0.303 0.000 0.957 216 S CB -1.129 61.817 63.200 -0.423 0.000 0.764 216 S HN 0.661 nan 8.310 nan 0.000 0.514 217 F N 0.979 120.953 119.950 0.040 0.000 2.512 217 F HA 0.135 4.662 4.527 -0.000 0.000 0.296 217 F C 2.349 178.164 175.800 0.024 0.000 1.110 217 F CA -0.076 57.967 58.000 0.072 0.000 1.446 217 F CB -0.247 38.769 39.000 0.027 0.000 1.092 217 F HN 0.075 nan 8.300 nan 0.000 0.554 218 V N 1.157 121.138 119.914 0.112 0.000 2.261 218 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 218 V C -0.384 175.740 176.094 0.050 0.000 1.047 218 V CA 1.921 64.248 62.300 0.044 0.000 1.015 218 V CB -1.712 30.113 31.823 0.004 0.000 0.642 218 V HN 0.168 nan 8.190 nan 0.000 0.446 219 P HA -0.122 nan 4.420 nan 0.000 0.216 219 P C 1.679 179.038 177.300 0.099 0.000 1.150 219 P CA 1.890 65.028 63.100 0.064 0.000 0.837 219 P CB -0.317 31.418 31.700 0.058 0.000 0.786 220 G N -0.536 108.367 108.800 0.171 0.000 2.408 220 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 220 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 220 G C 1.612 176.669 174.900 0.262 0.000 1.150 220 G CA 0.494 45.762 45.100 0.281 0.000 0.776 220 G HN 0.143 nan 8.290 nan 0.000 0.542 221 V N 1.077 120.998 119.914 0.012 0.000 2.295 221 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 221 V C 2.885 178.936 176.094 -0.071 0.000 1.049 221 V CA 1.442 63.564 62.300 -0.297 0.000 1.024 221 V CB -0.442 31.187 31.823 -0.324 0.000 0.648 221 V HN 0.331 nan 8.190 nan 0.000 0.447 222 L N -0.864 120.353 121.223 -0.010 0.000 2.141 222 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 222 L C 2.428 179.315 176.870 0.029 0.000 1.094 222 L CA 0.946 55.792 54.840 0.009 0.000 0.763 222 L CB -0.543 41.523 42.059 0.012 0.000 0.908 222 L HN 0.345 nan 8.230 nan 0.000 0.437 223 L N 0.447 121.702 121.223 0.053 0.000 2.017 223 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 223 L C 2.692 179.600 176.870 0.064 0.000 1.073 223 L CA 2.061 56.936 54.840 0.059 0.000 0.745 223 L CB -0.629 41.476 42.059 0.077 0.000 0.894 223 L HN 0.141 nan 8.230 nan 0.000 0.432 224 A N -1.155 121.729 122.820 0.106 0.000 1.877 224 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 224 A C 2.267 179.884 177.584 0.056 0.000 1.186 224 A CA 2.075 54.183 52.037 0.117 0.000 0.620 224 A CB -1.192 17.962 19.000 0.257 0.000 0.822 224 A HN 0.313 nan 8.150 nan 0.000 0.443 225 V N -0.005 119.930 119.914 0.036 0.000 2.255 225 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 225 V C 2.652 178.751 176.094 0.008 0.000 1.051 225 V CA 2.468 64.781 62.300 0.021 0.000 1.018 225 V CB -0.829 31.003 31.823 0.015 0.000 0.641 225 V HN 0.549 nan 8.190 nan 0.000 0.445 226 R N -0.438 120.068 120.500 0.011 0.000 2.120 226 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 226 R C 2.055 178.348 176.300 -0.011 0.000 1.123 226 R CA 1.229 57.330 56.100 0.003 0.000 0.975 226 R CB -0.163 30.143 30.300 0.009 0.000 0.866 226 R HN 0.474 nan 8.270 nan 0.000 0.446 227 R N -0.513 119.980 120.500 -0.011 0.000 2.472 227 R HA 0.111 4.451 4.340 -0.000 0.000 0.279 227 R C 1.302 177.572 176.300 -0.050 0.000 0.953 227 R CA -0.267 55.818 56.100 -0.024 0.000 1.088 227 R CB 0.199 30.494 30.300 -0.009 0.000 1.197 227 R HN 0.052 nan 8.270 nan 0.000 0.536 228 I N 1.736 122.266 120.570 -0.066 0.000 2.185 228 I HA -0.297 3.873 4.170 -0.000 0.000 0.246 228 I C 1.944 177.940 176.117 -0.201 0.000 1.088 228 I CA 1.712 62.946 61.300 -0.110 0.000 1.347 228 I CB -0.089 37.843 38.000 -0.113 0.000 1.041 228 I HN 0.181 nan 8.210 nan 0.000 0.415 229 A N -0.888 121.776 122.820 -0.261 0.000 2.235 229 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 229 A C 2.047 179.556 177.584 -0.125 0.000 1.172 229 A CA 0.766 52.634 52.037 -0.282 0.000 0.786 229 A CB -0.703 18.135 19.000 -0.270 0.000 0.804 229 A HN 0.578 nan 8.150 nan 0.000 0.479 230 E N 0.436 120.583 120.200 -0.089 0.000 2.106 230 E HA -0.120 4.229 4.350 -0.000 0.000 0.192 230 E C 0.582 177.156 176.600 -0.042 0.000 0.984 230 E CA 0.771 57.140 56.400 -0.052 0.000 0.806 230 E CB -0.017 29.660 29.700 -0.038 0.000 0.750 230 E HN 0.700 nan 8.360 nan 0.000 0.458 231 R N 1.383 121.855 120.500 -0.047 0.000 2.360 231 R HA 0.410 4.749 4.340 -0.000 0.000 0.318 231 R C -2.972 173.313 176.300 -0.025 0.000 0.950 231 R CA -2.317 53.763 56.100 -0.033 0.000 0.837 231 R CB 0.991 31.272 30.300 -0.033 0.000 1.165 231 R HN -0.218 nan 8.270 nan 0.000 0.458 232 P HA 0.176 nan 4.420 nan 0.000 0.272 232 P C 0.599 177.908 177.300 0.015 0.000 1.223 232 P CA 0.788 63.897 63.100 0.014 0.000 0.784 232 P CB 0.944 32.655 31.700 0.018 0.000 0.923 233 G N 0.914 109.736 108.800 0.038 0.000 2.553 233 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 233 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 233 G C -1.194 173.718 174.900 0.021 0.000 1.277 233 G CA -0.351 44.769 45.100 0.033 0.000 0.910 233 G HN 0.700 nan 8.290 nan 0.000 0.576 234 L N 1.189 122.412 121.223 0.001 0.000 2.281 234 L HA 0.693 5.033 4.340 -0.000 0.000 0.285 234 L C 0.645 177.473 176.870 -0.071 0.000 1.074 234 L CA 0.202 55.026 54.840 -0.026 0.000 0.817 234 L CB 1.121 43.162 42.059 -0.029 0.000 1.168 234 L HN 0.736 nan 8.230 nan 0.000 0.434 235 T N 4.618 119.126 114.554 -0.077 0.000 2.794 235 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 235 T C -0.640 173.965 174.700 -0.158 0.000 0.987 235 T CA -0.386 61.650 62.100 -0.107 0.000 0.993 235 T CB 1.457 70.282 68.868 -0.071 0.000 0.939 235 T HN 0.329 nan 8.240 nan 0.000 0.449 236 V N 3.353 123.134 119.914 -0.221 0.000 2.357 236 V HA 0.789 4.909 4.120 -0.000 0.000 0.284 236 V C 0.615 176.582 176.094 -0.212 0.000 1.018 236 V CA 0.028 62.157 62.300 -0.285 0.000 0.841 236 V CB 0.554 32.052 31.823 -0.540 0.000 0.991 236 V HN 1.296 nan 8.190 nan 0.000 0.437 237 G N 3.778 112.455 108.800 -0.206 0.000 2.690 237 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 237 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 237 G C -0.246 174.541 174.900 -0.189 0.000 1.277 237 G CA -0.178 44.800 45.100 -0.204 0.000 0.799 237 G HN 0.749 nan 8.290 nan 0.000 0.613 238 L N 0.553 121.659 121.223 -0.195 0.000 2.341 238 L HA 0.247 4.587 4.340 -0.000 0.000 0.214 238 L C 2.498 179.318 176.870 -0.083 0.000 1.115 238 L CA 2.239 57.008 54.840 -0.118 0.000 0.820 238 L CB -0.361 41.641 42.059 -0.095 0.000 0.944 238 L HN 0.838 nan 8.230 nan 0.000 0.452 239 E N 0.358 120.497 120.200 -0.103 0.000 2.070 239 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 239 E C -0.563 175.982 176.600 -0.092 0.000 1.004 239 E CA 1.782 58.118 56.400 -0.107 0.000 0.805 239 E CB -0.864 28.776 29.700 -0.101 0.000 0.744 239 E HN 0.346 nan 8.360 nan 0.000 0.451 240 P HA -0.144 nan 4.420 nan 0.000 0.220 240 P C 1.011 178.283 177.300 -0.048 0.000 1.144 240 P CA 1.061 64.125 63.100 -0.059 0.000 0.800 240 P CB -0.066 31.599 31.700 -0.057 0.000 0.772 241 L N -2.055 119.144 121.223 -0.042 0.000 2.591 241 L HA 0.090 4.430 4.340 -0.000 0.000 0.228 241 L C 1.678 178.533 176.870 -0.026 0.000 1.133 241 L CA 0.436 55.263 54.840 -0.023 0.000 0.880 241 L CB -0.339 41.721 42.059 0.002 0.000 1.033 241 L HN 0.061 nan 8.230 nan 0.000 0.450 242 L N -1.023 120.170 121.223 -0.050 0.000 2.590 242 L HA 0.137 4.477 4.340 -0.000 0.000 0.227 242 L C -0.147 176.689 176.870 -0.057 0.000 1.099 242 L CA 0.076 54.882 54.840 -0.057 0.000 0.872 242 L CB 0.055 42.060 42.059 -0.090 0.000 1.088 242 L HN 0.188 nan 8.230 nan 0.000 0.479 243 D N -0.162 120.204 120.400 -0.057 0.000 2.809 243 D HA -0.171 4.469 4.640 -0.000 0.000 0.234 243 D C 0.794 177.063 176.300 -0.051 0.000 1.111 243 D CA 0.293 54.270 54.000 -0.040 0.000 0.726 243 D CB -1.317 39.472 40.800 -0.019 0.000 1.089 243 D HN 0.189 nan 8.370 nan 0.000 0.436 244 L N -1.106 120.054 121.223 -0.105 0.000 2.554 244 L HA 0.264 4.604 4.340 -0.000 0.000 0.226 244 L C 1.513 178.369 176.870 -0.023 0.000 1.137 244 L CA 1.291 56.038 54.840 -0.155 0.000 0.863 244 L CB -0.580 41.170 42.059 -0.515 0.000 0.985 244 L HN 0.622 nan 8.230 nan 0.000 0.451 245 H N 0.000 119.072 119.070 0.003 0.000 2.539 245 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 245 H CA 0.000 nan 56.048 nan 0.000 1.023 245 H CB 0.000 nan 29.762 nan 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496