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_G 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 R N 1.131 121.652 120.500 0.034 0.000 2.210 2 R HA 0.484 4.824 4.340 0.000 0.000 0.338 2 R C -0.781 175.541 176.300 0.036 0.000 1.062 2 R CA -0.264 55.854 56.100 0.030 0.000 0.902 2 R CB 0.950 31.265 30.300 0.025 0.000 1.050 2 R HN 0.406 nan 8.270 nan 0.000 0.461 3 V N 2.273 122.208 119.914 0.035 0.000 2.513 3 V HA 0.569 4.689 4.120 0.000 0.000 0.299 3 V C 0.692 176.809 176.094 0.037 0.000 1.035 3 V CA -0.769 61.554 62.300 0.040 0.000 0.889 3 V CB 1.894 33.738 31.823 0.036 0.000 0.988 3 V HN 0.916 nan 8.190 nan 0.000 0.440 4 G N 2.426 111.251 108.800 0.043 0.000 2.489 4 G HA2 0.665 4.625 3.960 0.000 0.000 0.327 4 G HA3 0.665 4.625 3.960 0.000 0.000 0.327 4 G C -1.367 173.562 174.900 0.048 0.000 1.189 4 G CA -0.619 44.505 45.100 0.041 0.000 0.962 4 G HN 0.551 nan 8.290 nan 0.000 0.486 5 V N 1.235 121.177 119.914 0.046 0.000 2.444 5 V HA 0.389 4.509 4.120 0.000 0.000 0.294 5 V C -0.171 175.959 176.094 0.060 0.000 1.022 5 V CA -0.557 61.781 62.300 0.063 0.000 0.850 5 V CB 1.430 33.289 31.823 0.061 0.000 0.992 5 V HN 0.572 nan 8.190 nan 0.000 0.426 6 L N 4.234 125.502 121.223 0.074 0.000 2.275 6 L HA 0.686 5.026 4.340 0.000 0.000 0.288 6 L C 1.067 177.995 176.870 0.097 0.000 1.046 6 L CA 0.336 55.214 54.840 0.064 0.000 0.805 6 L CB 1.420 43.511 42.059 0.054 0.000 1.193 6 L HN 0.974 nan 8.230 nan 0.000 0.426 7 G N 2.541 111.387 108.800 0.076 0.000 2.165 7 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 7 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 7 G C 0.885 175.830 174.900 0.074 0.000 1.035 7 G CA 0.212 45.366 45.100 0.091 0.000 0.744 7 G HN 0.873 nan 8.290 nan 0.000 0.501 8 A N -0.291 122.560 122.820 0.051 0.000 2.032 8 A HA 0.008 4.328 4.320 0.000 0.000 0.221 8 A C 2.131 179.728 177.584 0.022 0.000 1.165 8 A CA 2.090 54.148 52.037 0.035 0.000 0.645 8 A CB -0.237 18.778 19.000 0.024 0.000 0.807 8 A HN 0.560 nan 8.150 nan 0.000 0.453 9 K N -0.576 119.837 120.400 0.022 0.000 2.374 9 K HA 0.155 4.475 4.320 0.000 0.000 0.196 9 K C 1.088 177.697 176.600 0.016 0.000 1.023 9 K CA 0.209 56.505 56.287 0.014 0.000 1.103 9 K CB 0.301 32.807 32.500 0.010 0.000 0.848 9 K HN 0.408 nan 8.250 nan 0.000 0.528 10 G N 1.243 110.059 108.800 0.027 0.000 2.651 10 G HA2 -0.035 3.925 3.960 0.000 0.000 0.260 10 G HA3 -0.035 3.925 3.960 0.000 0.000 0.260 10 G C 0.427 175.330 174.900 0.006 0.000 1.216 10 G CA -0.353 44.765 45.100 0.029 0.000 0.913 10 G HN 0.014 nan 8.290 nan 0.000 0.535 11 K N -0.924 119.479 120.400 0.005 0.000 2.001 11 K HA -0.139 4.181 4.320 0.000 0.000 0.214 11 K C 2.579 179.152 176.600 -0.046 0.000 1.050 11 K CA 1.594 57.875 56.287 -0.010 0.000 0.934 11 K CB -0.371 32.134 32.500 0.008 0.000 0.718 11 K HN 0.233 nan 8.250 nan 0.000 0.443 12 V N 0.219 120.072 119.914 -0.101 0.000 2.407 12 V HA -0.104 4.016 4.120 0.000 0.000 0.245 12 V C 2.314 178.235 176.094 -0.288 0.000 1.041 12 V CA 2.007 64.135 62.300 -0.286 0.000 1.040 12 V CB -0.815 30.593 31.823 -0.691 0.000 0.671 12 V HN 0.525 nan 8.190 nan 0.000 0.455 13 G N 0.123 108.841 108.800 -0.136 0.000 2.469 13 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 13 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 13 G C 1.766 176.651 174.900 -0.025 0.000 1.150 13 G CA 1.230 46.319 45.100 -0.019 0.000 0.763 13 G HN 0.600 nan 8.290 nan 0.000 0.561 14 A N 0.052 122.856 122.820 -0.026 0.000 1.933 14 A HA -0.016 4.304 4.320 0.000 0.000 0.218 14 A C 2.515 180.081 177.584 -0.030 0.000 1.175 14 A CA 2.425 54.450 52.037 -0.019 0.000 0.628 14 A CB -0.956 18.035 19.000 -0.014 0.000 0.814 14 A HN 0.299 nan 8.150 nan 0.000 0.444 15 T N 0.040 114.564 114.554 -0.051 0.000 2.759 15 T HA -0.150 4.200 4.350 0.000 0.000 0.269 15 T C 1.923 176.591 174.700 -0.053 0.000 1.042 15 T CA 1.693 63.761 62.100 -0.053 0.000 1.140 15 T CB -0.249 68.581 68.868 -0.063 0.000 0.864 15 T HN 0.295 nan 8.240 nan 0.000 0.455 16 M N 0.604 120.161 119.600 -0.072 0.000 2.200 16 M HA 0.033 4.513 4.480 0.000 0.000 0.265 16 M C 2.478 178.772 176.300 -0.009 0.000 1.066 16 M CA 0.849 56.124 55.300 -0.042 0.000 1.127 16 M CB -1.371 31.212 32.600 -0.028 0.000 1.379 16 M HN 0.129 nan 8.290 nan 0.000 0.420 17 V N 0.230 120.141 119.914 -0.004 0.000 2.287 17 V HA -0.290 3.830 4.120 0.000 0.000 0.248 17 V C 2.525 178.618 176.094 -0.001 0.000 1.053 17 V CA 1.765 64.068 62.300 0.004 0.000 1.027 17 V CB -0.717 31.109 31.823 0.005 0.000 0.646 17 V HN 0.430 nan 8.190 nan 0.000 0.447 18 R N -0.148 120.347 120.500 -0.008 0.000 2.096 18 R HA -0.204 4.136 4.340 0.000 0.000 0.240 18 R C 2.404 178.701 176.300 -0.006 0.000 1.139 18 R CA 1.725 57.821 56.100 -0.008 0.000 0.952 18 R CB -0.608 29.685 30.300 -0.013 0.000 0.854 18 R HN 0.564 nan 8.270 nan 0.000 0.436 19 A N 0.182 122.997 122.820 -0.008 0.000 1.930 19 A HA -0.086 4.234 4.320 0.000 0.000 0.217 19 A C 2.304 179.889 177.584 0.001 0.000 1.175 19 A CA 1.218 53.252 52.037 -0.005 0.000 0.627 19 A CB -0.345 18.651 19.000 -0.008 0.000 0.815 19 A HN 0.136 nan 8.150 nan 0.000 0.443 20 V N -0.131 119.785 119.914 0.004 0.000 2.358 20 V HA -0.211 3.909 4.120 0.000 0.000 0.246 20 V C 3.059 179.158 176.094 0.008 0.000 1.047 20 V CA 1.784 64.090 62.300 0.009 0.000 1.035 20 V CB -1.207 30.624 31.823 0.014 0.000 0.658 20 V HN 0.603 nan 8.190 nan 0.000 0.452 21 A N 0.222 123.045 122.820 0.006 0.000 1.883 21 A HA -0.183 4.137 4.320 0.000 0.000 0.217 21 A C 2.378 179.965 177.584 0.004 0.000 1.186 21 A CA 2.298 54.339 52.037 0.005 0.000 0.624 21 A CB -0.830 18.172 19.000 0.003 0.000 0.822 21 A HN 0.593 nan 8.150 nan 0.000 0.444 22 A N -0.546 122.275 122.820 0.003 0.000 2.066 22 A HA 0.453 4.773 4.320 0.000 0.000 0.218 22 A C 1.472 179.059 177.584 0.005 0.000 1.157 22 A CA 0.958 52.996 52.037 0.003 0.000 0.670 22 A CB -0.873 18.128 19.000 0.001 0.000 0.804 22 A HN 1.132 nan 8.150 nan 0.000 0.453 23 A N 0.962 123.785 122.820 0.006 0.000 2.454 23 A HA 0.395 4.715 4.320 0.000 0.000 0.260 23 A C 0.490 178.079 177.584 0.009 0.000 1.106 23 A CA 0.108 52.150 52.037 0.008 0.000 0.780 23 A CB 0.080 19.086 19.000 0.009 0.000 1.044 23 A HN 0.412 nan 8.150 nan 0.000 0.498 24 D N 1.819 122.224 120.400 0.008 0.000 2.277 24 D HA -0.121 4.519 4.640 0.000 0.000 0.208 24 D C 0.900 177.206 176.300 0.010 0.000 0.962 24 D CA 1.166 55.171 54.000 0.008 0.000 0.865 24 D CB -0.054 40.751 40.800 0.008 0.000 0.939 24 D HN 0.699 nan 8.370 nan 0.000 0.510 25 D N 0.583 120.990 120.400 0.011 0.000 2.347 25 D HA -0.059 4.581 4.640 0.000 0.000 0.213 25 D C 0.375 176.684 176.300 0.015 0.000 0.985 25 D CA 0.079 54.087 54.000 0.013 0.000 0.879 25 D CB 0.187 40.995 40.800 0.013 0.000 0.919 25 D HN 0.238 nan 8.370 nan 0.000 0.526 26 L N 0.523 121.754 121.223 0.015 0.000 2.346 26 L HA 0.393 4.733 4.340 0.000 0.000 0.276 26 L C -0.341 176.539 176.870 0.016 0.000 1.006 26 L CA -0.700 54.150 54.840 0.017 0.000 0.817 26 L CB 2.279 44.348 42.059 0.018 0.000 1.272 26 L HN -0.308 nan 8.230 nan 0.000 0.421 27 T N 3.301 117.866 114.554 0.018 0.000 2.758 27 T HA 0.352 4.702 4.350 0.000 0.000 0.285 27 T C -0.287 174.424 174.700 0.018 0.000 0.981 27 T CA -0.407 61.703 62.100 0.016 0.000 0.965 27 T CB 1.360 70.237 68.868 0.015 0.000 0.927 27 T HN 0.253 nan 8.240 nan 0.000 0.448 28 L N 4.478 125.710 121.223 0.016 0.000 2.433 28 L HA 0.247 4.587 4.340 0.000 0.000 0.275 28 L C 1.260 178.140 176.870 0.017 0.000 1.128 28 L CA 0.660 55.510 54.840 0.017 0.000 0.875 28 L CB 0.506 42.573 42.059 0.014 0.000 1.171 28 L HN 0.758 nan 8.230 nan 0.000 0.463 29 S N 3.139 118.851 115.700 0.020 0.000 2.512 29 S HA 0.702 5.172 4.470 0.000 0.000 0.216 29 S C 0.380 174.991 174.600 0.019 0.000 1.006 29 S CA 0.140 58.352 58.200 0.020 0.000 0.915 29 S CB 0.254 63.468 63.200 0.023 0.000 0.824 29 S HN 0.995 nan 8.310 nan 0.000 0.497 30 A N 0.753 123.585 122.820 0.019 0.000 2.573 30 A HA 0.612 4.932 4.320 0.000 0.000 0.299 30 A C -1.654 175.939 177.584 0.016 0.000 1.060 30 A CA -0.748 51.298 52.037 0.016 0.000 0.736 30 A CB 0.805 19.816 19.000 0.018 0.000 1.280 30 A HN 0.244 nan 8.150 nan 0.000 0.401 31 E N 1.478 121.684 120.200 0.010 0.000 2.437 31 E HA 0.477 4.827 4.350 0.000 0.000 0.238 31 E C -1.533 175.069 176.600 0.004 0.000 0.969 31 E CA -0.416 55.991 56.400 0.011 0.000 0.759 31 E CB 1.464 31.169 29.700 0.009 0.000 1.283 31 E HN 0.428 nan 8.360 nan 0.000 0.416 32 L N 2.470 123.695 121.223 0.004 0.000 2.296 32 L HA 0.418 4.758 4.340 0.000 0.000 0.286 32 L C -0.099 176.771 176.870 0.000 0.000 1.023 32 L CA -0.075 54.760 54.840 -0.009 0.000 0.812 32 L CB 1.393 43.436 42.059 -0.027 0.000 1.223 32 L HN 0.425 nan 8.230 nan 0.000 0.421 33 D N 1.054 121.451 120.400 -0.005 0.000 2.712 33 D HA 0.730 5.370 4.640 0.000 0.000 0.252 33 D C -0.569 175.723 176.300 -0.013 0.000 1.123 33 D CA -0.563 53.438 54.000 0.001 0.000 1.109 33 D CB 1.308 42.111 40.800 0.006 0.000 1.313 33 D HN 0.642 nan 8.370 nan 0.000 0.629 34 A N -0.787 122.027 122.820 -0.010 0.000 2.566 34 A HA 0.435 4.755 4.320 0.000 0.000 0.245 34 A C 1.188 178.754 177.584 -0.029 0.000 1.056 34 A CA 0.999 53.023 52.037 -0.022 0.000 0.757 34 A CB -0.992 17.997 19.000 -0.018 0.000 0.979 34 A HN 1.069 nan 8.150 nan 0.000 0.508 35 G N 2.105 110.881 108.800 -0.039 0.000 2.195 35 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 35 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 35 G C -0.089 174.784 174.900 -0.046 0.000 0.984 35 G CA 0.248 45.324 45.100 -0.040 0.000 0.633 35 G HN 0.816 nan 8.290 nan 0.000 0.525 36 D N 2.469 122.838 120.400 -0.051 0.000 2.308 36 D HA 0.439 5.079 4.640 0.000 0.000 0.251 36 D C -1.762 174.482 176.300 -0.093 0.000 1.127 36 D CA -0.688 53.276 54.000 -0.060 0.000 0.876 36 D CB 1.478 42.247 40.800 -0.052 0.000 1.176 36 D HN 0.216 nan 8.370 nan 0.000 0.446 37 P HA 0.104 nan 4.420 nan 0.000 0.271 37 P C 1.000 178.173 177.300 -0.211 0.000 1.216 37 P CA -0.323 62.695 63.100 -0.137 0.000 0.771 37 P CB 1.231 32.875 31.700 -0.093 0.000 0.864 38 L N 2.100 123.092 121.223 -0.386 0.000 2.191 38 L HA -0.204 4.136 4.340 0.000 0.000 0.212 38 L C 2.629 179.200 176.870 -0.498 0.000 1.103 38 L CA 1.840 56.281 54.840 -0.665 0.000 0.769 38 L CB -0.839 40.361 42.059 -1.432 0.000 0.908 38 L HN 0.475 nan 8.230 nan 0.000 0.438 39 S N 0.307 115.844 115.700 -0.272 0.000 2.423 39 S HA -0.250 4.220 4.470 0.000 0.000 0.238 39 S C 1.863 176.472 174.600 0.014 0.000 1.028 39 S CA 1.238 59.439 58.200 0.002 0.000 1.000 39 S CB -0.827 62.379 63.200 0.010 0.000 0.797 39 S HN 0.465 nan 8.310 nan 0.000 0.487 40 L N 0.242 121.440 121.223 -0.041 0.000 2.261 40 L HA -0.051 4.289 4.340 0.000 0.000 0.216 40 L C 2.416 179.294 176.870 0.012 0.000 1.114 40 L CA 0.926 55.756 54.840 -0.016 0.000 0.777 40 L CB -0.599 41.439 42.059 -0.034 0.000 0.910 40 L HN 0.367 nan 8.230 nan 0.000 0.440 41 L N -0.993 120.249 121.223 0.031 0.000 2.095 41 L HA -0.128 4.213 4.340 0.000 0.000 0.204 41 L C 2.788 179.719 176.870 0.102 0.000 1.080 41 L CA 1.683 56.572 54.840 0.082 0.000 0.759 41 L CB -0.940 41.203 42.059 0.140 0.000 0.914 41 L HN 0.353 nan 8.230 nan 0.000 0.439 42 T N -3.959 110.683 114.554 0.148 0.000 2.857 42 T HA -0.131 4.219 4.350 0.000 0.000 0.266 42 T C 1.491 176.224 174.700 0.056 0.000 1.048 42 T CA 0.999 63.159 62.100 0.099 0.000 1.139 42 T CB -0.404 68.535 68.868 0.118 0.000 0.874 42 T HN 0.114 nan 8.240 nan 0.000 0.455 43 D N 2.256 122.688 120.400 0.053 0.000 2.157 43 D HA -0.067 4.573 4.640 0.000 0.000 0.191 43 D C 2.167 178.481 176.300 0.023 0.000 1.004 43 D CA 1.701 55.719 54.000 0.030 0.000 0.854 43 D CB -0.860 39.953 40.800 0.022 0.000 0.936 43 D HN 0.608 nan 8.370 nan 0.000 0.446 44 G N -0.756 108.059 108.800 0.026 0.000 3.088 44 G HA2 -0.061 3.899 3.960 0.000 0.000 0.212 44 G HA3 -0.061 3.899 3.960 0.000 0.000 0.212 44 G C 0.008 174.921 174.900 0.020 0.000 1.173 44 G CA -0.004 45.108 45.100 0.021 0.000 0.779 44 G HN 0.289 nan 8.290 nan 0.000 0.540 45 N N 0.125 118.837 118.700 0.021 0.000 2.725 45 N HA -0.157 4.583 4.740 0.000 0.000 0.251 45 N C -0.089 175.431 175.510 0.015 0.000 1.031 45 N CA 0.730 53.788 53.050 0.013 0.000 0.720 45 N CB -1.416 37.076 38.487 0.008 0.000 0.930 45 N HN 0.196 nan 8.380 nan 0.000 0.543 46 T N 0.079 114.647 114.554 0.025 0.000 2.916 46 T HA 0.044 4.394 4.350 0.000 0.000 0.303 46 T C 1.374 176.081 174.700 0.012 0.000 1.025 46 T CA 0.193 62.310 62.100 0.029 0.000 1.142 46 T CB 0.957 69.853 68.868 0.046 0.000 0.947 46 T HN 0.245 nan 8.240 nan 0.000 0.544 47 E N 1.064 121.275 120.200 0.019 0.000 2.330 47 E HA 0.181 4.531 4.350 0.000 0.000 0.200 47 E C -0.101 176.519 176.600 0.034 0.000 0.922 47 E CA 0.103 56.506 56.400 0.006 0.000 0.935 47 E CB 0.704 30.427 29.700 0.037 0.000 0.917 47 E HN 0.322 nan 8.360 nan 0.000 0.491 48 V N 1.421 121.379 119.914 0.074 0.000 2.789 48 V HA 0.391 4.511 4.120 0.000 0.000 0.311 48 V C -0.548 175.593 176.094 0.077 0.000 1.073 48 V CA -0.980 61.385 62.300 0.107 0.000 0.921 48 V CB 2.281 34.178 31.823 0.123 0.000 1.009 48 V HN -0.164 nan 8.190 nan 0.000 0.426 49 V N 4.671 124.634 119.914 0.082 0.000 2.680 49 V HA 0.559 4.679 4.120 0.000 0.000 0.309 49 V C -0.443 175.687 176.094 0.060 0.000 1.052 49 V CA -0.504 61.838 62.300 0.071 0.000 0.908 49 V CB 2.148 34.018 31.823 0.079 0.000 1.001 49 V HN 0.712 nan 8.190 nan 0.000 0.431 50 I N 3.674 124.278 120.570 0.058 0.000 2.354 50 I HA 0.427 4.597 4.170 0.000 0.000 0.292 50 I C -0.593 175.565 176.117 0.068 0.000 0.989 50 I CA -0.207 61.123 61.300 0.051 0.000 1.188 50 I CB 1.524 39.583 38.000 0.098 0.000 1.342 50 I HN 0.536 nan 8.210 nan 0.000 0.457 51 D N 7.295 127.675 120.400 -0.033 0.000 2.471 51 D HA 0.328 4.968 4.640 0.000 0.000 0.245 51 D C -1.480 174.694 176.300 -0.211 0.000 1.116 51 D CA -0.312 53.671 54.000 -0.029 0.000 0.853 51 D CB 1.054 41.857 40.800 0.005 0.000 1.123 51 D HN 0.234 nan 8.370 nan 0.000 0.540 52 F N 2.790 122.768 119.950 0.047 0.000 2.691 52 F HA 0.186 4.713 4.527 0.000 0.000 0.371 52 F C 1.203 177.030 175.800 0.044 0.000 1.159 52 F CA -0.397 57.627 58.000 0.039 0.000 1.174 52 F CB 1.625 40.628 39.000 0.005 0.000 1.419 52 F HN 0.235 nan 8.300 nan 0.000 0.514 53 T N -2.357 112.296 114.554 0.165 0.000 2.206 53 T HA 0.353 4.703 4.350 0.000 0.000 0.168 53 T C -0.745 174.051 174.700 0.159 0.000 0.753 53 T CA -0.186 62.001 62.100 0.146 0.000 1.041 53 T CB 0.779 69.715 68.868 0.113 0.000 2.919 53 T HN 0.321 nan 8.240 nan 0.000 0.392 54 H N 0.958 120.042 119.070 0.024 0.000 2.954 54 H HA 0.371 4.927 4.556 0.000 0.000 0.361 54 H C -2.613 172.691 175.328 -0.041 0.000 1.122 54 H CA -1.736 54.312 56.048 -0.001 0.000 1.217 54 H CB 2.251 32.011 29.762 -0.003 0.000 1.776 54 H HN 0.071 nan 8.280 nan 0.000 0.533 55 P HA -0.175 nan 4.420 nan 0.000 0.218 55 P C 0.609 177.927 177.300 0.031 0.000 1.152 55 P CA 1.558 64.587 63.100 -0.118 0.000 0.857 55 P CB 0.399 31.974 31.700 -0.208 0.000 0.787 56 D N -1.864 118.748 120.400 0.353 0.000 2.348 56 D HA -0.070 4.570 4.640 0.000 0.000 0.216 56 D C 1.594 177.920 176.300 0.044 0.000 0.970 56 D CA 0.846 54.933 54.000 0.145 0.000 0.889 56 D CB -0.112 40.712 40.800 0.040 0.000 0.912 56 D HN 0.203 nan 8.370 nan 0.000 0.524 57 V N -2.975 116.979 119.914 0.067 0.000 3.604 57 V HA 0.204 4.324 4.120 0.000 0.000 0.277 57 V C 1.788 177.907 176.094 0.042 0.000 1.399 57 V CA -0.114 62.201 62.300 0.026 0.000 1.034 57 V CB 0.266 32.093 31.823 0.007 0.000 0.824 57 V HN -0.019 nan 8.190 nan 0.000 0.439 58 V N 0.740 120.678 119.914 0.038 0.000 2.453 58 V HA -0.124 3.996 4.120 0.000 0.000 0.247 58 V C 2.525 178.701 176.094 0.136 0.000 1.048 58 V CA 2.366 64.710 62.300 0.073 0.000 1.049 58 V CB 0.126 31.980 31.823 0.051 0.000 0.672 58 V HN 0.455 nan 8.190 nan 0.000 0.457 59 M N 0.412 120.076 119.600 0.107 0.000 2.108 59 M HA -0.070 4.410 4.480 0.000 0.000 0.261 59 M C 2.314 178.780 176.300 0.276 0.000 1.066 59 M CA 2.010 57.468 55.300 0.265 0.000 1.107 59 M CB -2.132 30.585 32.600 0.196 0.000 1.356 59 M HN 0.438 nan 8.290 nan 0.000 0.406 60 G N 0.482 109.364 108.800 0.136 0.000 2.418 60 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 60 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 60 G C 1.459 176.377 174.900 0.030 0.000 1.158 60 G CA 0.846 45.976 45.100 0.050 0.000 0.771 60 G HN 0.409 nan 8.290 nan 0.000 0.545 61 N N 0.667 119.404 118.700 0.062 0.000 2.058 61 N HA -0.045 4.695 4.740 0.000 0.000 0.191 61 N C 2.280 177.866 175.510 0.125 0.000 1.037 61 N CA 0.723 53.818 53.050 0.075 0.000 0.848 61 N CB -0.610 37.922 38.487 0.074 0.000 1.021 61 N HN 0.280 nan 8.380 nan 0.000 0.422 62 L N 1.302 122.621 121.223 0.160 0.000 2.012 62 L HA -0.184 4.156 4.340 0.000 0.000 0.210 62 L C 2.482 179.354 176.870 0.004 0.000 1.073 62 L CA 1.309 56.266 54.840 0.195 0.000 0.748 62 L CB -0.414 41.881 42.059 0.394 0.000 0.891 62 L HN 0.300 nan 8.230 nan 0.000 0.431 63 E N -0.061 119.941 120.200 -0.330 0.000 2.097 63 E HA -0.311 4.039 4.350 0.000 0.000 0.196 63 E C 2.146 178.493 176.600 -0.422 0.000 1.000 63 E CA 1.750 57.574 56.400 -0.961 0.000 0.804 63 E CB -0.185 28.774 29.700 -1.234 0.000 0.740 63 E HN 0.414 nan 8.360 nan 0.000 0.454 64 F N 0.876 120.652 119.950 -0.290 0.000 2.134 64 F HA -0.144 4.383 4.527 0.000 0.000 0.299 64 F C 1.914 177.636 175.800 -0.130 0.000 1.097 64 F CA 1.297 59.188 58.000 -0.181 0.000 1.264 64 F CB -0.070 38.860 39.000 -0.116 0.000 1.001 64 F HN -0.003 nan 8.300 nan 0.000 0.479 65 L N -0.039 121.233 121.223 0.081 0.000 2.027 65 L HA -0.215 4.125 4.340 0.000 0.000 0.206 65 L C 2.427 179.237 176.870 -0.099 0.000 1.074 65 L CA 1.459 56.316 54.840 0.029 0.000 0.745 65 L CB -0.736 41.394 42.059 0.117 0.000 0.898 65 L HN 0.155 nan 8.230 nan 0.000 0.433 66 I N 0.086 120.618 120.570 -0.062 0.000 2.127 66 I HA -0.339 3.831 4.170 0.000 0.000 0.241 66 I C 2.207 178.242 176.117 -0.135 0.000 1.075 66 I CA 1.775 63.047 61.300 -0.047 0.000 1.334 66 I CB -0.473 37.561 38.000 0.056 0.000 1.040 66 I HN 0.288 nan 8.210 nan 0.000 0.405 67 D N 0.949 121.209 120.400 -0.234 0.000 2.228 67 D HA -0.197 4.443 4.640 0.000 0.000 0.203 67 D C 1.614 177.738 176.300 -0.294 0.000 0.988 67 D CA 1.223 55.065 54.000 -0.264 0.000 0.864 67 D CB -0.057 40.547 40.800 -0.326 0.000 0.928 67 D HN 0.276 nan 8.370 nan 0.000 0.469 68 N N -0.966 117.503 118.700 -0.386 0.000 2.230 68 N HA 0.117 4.857 4.740 0.000 0.000 0.202 68 N C 0.833 176.204 175.510 -0.230 0.000 1.119 68 N CA 0.617 53.450 53.050 -0.361 0.000 0.851 68 N CB 1.051 39.200 38.487 -0.565 0.000 0.990 68 N HN 0.255 nan 8.380 nan 0.000 0.497 69 G N 1.737 110.423 108.800 -0.190 0.000 2.198 69 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 69 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 69 G C 0.016 174.762 174.900 -0.256 0.000 1.025 69 G CA -0.012 44.981 45.100 -0.179 0.000 0.769 69 G HN 0.331 nan 8.290 nan 0.000 0.507 70 I N 1.994 122.447 120.570 -0.194 0.000 2.325 70 I HA 0.276 4.446 4.170 0.000 0.000 0.291 70 I C 0.910 176.952 176.117 -0.126 0.000 1.019 70 I CA -1.139 60.058 61.300 -0.172 0.000 1.302 70 I CB 0.597 38.572 38.000 -0.043 0.000 1.401 70 I HN 0.088 nan 8.210 nan 0.000 0.485 71 H N 4.981 124.066 119.070 0.024 0.000 2.852 71 H HA 0.395 4.951 4.556 0.000 0.000 0.362 71 H C -0.040 175.313 175.328 0.041 0.000 1.122 71 H CA -0.303 55.763 56.048 0.030 0.000 1.419 71 H CB 0.783 30.560 29.762 0.025 0.000 1.401 71 H HN 0.667 nan 8.280 nan 0.000 0.609 72 A N 2.618 125.547 122.820 0.180 0.000 2.359 72 A HA 0.483 4.803 4.320 0.000 0.000 0.303 72 A C -0.781 176.856 177.584 0.088 0.000 1.066 72 A CA -0.660 51.447 52.037 0.117 0.000 0.730 72 A CB 1.176 20.244 19.000 0.114 0.000 1.211 72 A HN 0.403 nan 8.150 nan 0.000 0.439 73 V N 3.203 123.153 119.914 0.059 0.000 2.334 73 V HA 0.440 4.560 4.120 0.000 0.000 0.281 73 V C -0.479 175.606 176.094 -0.015 0.000 1.016 73 V CA -0.439 61.890 62.300 0.048 0.000 0.832 73 V CB 1.271 33.095 31.823 0.002 0.000 0.999 73 V HN 0.637 nan 8.190 nan 0.000 0.439 74 V N 4.220 124.158 119.914 0.041 0.000 2.378 74 V HA 0.526 4.646 4.120 0.000 0.000 0.288 74 V C 1.067 177.138 176.094 -0.039 0.000 1.016 74 V CA 0.190 62.452 62.300 -0.064 0.000 0.840 74 V CB 1.332 33.148 31.823 -0.013 0.000 0.994 74 V HN 0.866 nan 8.190 nan 0.000 0.431 75 G N 2.706 111.184 108.800 -0.537 0.000 2.656 75 G HA2 -0.001 3.959 3.960 0.000 0.000 0.211 75 G HA3 -0.001 3.959 3.960 0.000 0.000 0.211 75 G C 0.706 175.466 174.900 -0.234 0.000 1.137 75 G CA 0.177 44.959 45.100 -0.529 0.000 0.802 75 G HN 0.599 nan 8.290 nan 0.000 0.527 76 T N 2.422 116.849 114.554 -0.211 0.000 2.867 76 T HA 0.266 4.616 4.350 0.000 0.000 0.290 76 T C 1.074 175.866 174.700 0.153 0.000 1.025 76 T CA 0.871 62.990 62.100 0.032 0.000 1.146 76 T CB 0.662 69.568 68.868 0.064 0.000 1.024 76 T HN 0.435 nan 8.240 nan 0.000 0.519 77 T N 0.162 114.756 114.554 0.066 0.000 2.891 77 T HA 0.598 4.948 4.350 0.000 0.000 0.294 77 T C 1.475 176.132 174.700 -0.073 0.000 1.065 77 T CA -0.236 61.906 62.100 0.071 0.000 0.936 77 T CB 0.596 69.478 68.868 0.024 0.000 1.415 77 T HN 1.197 nan 8.240 nan 0.000 0.572 78 G N -0.581 108.162 108.800 -0.096 0.000 2.141 78 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 78 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 78 G C -0.099 174.597 174.900 -0.339 0.000 0.982 78 G CA -0.293 44.677 45.100 -0.216 0.000 0.662 78 G HN 0.646 nan 8.290 nan 0.000 0.527 79 F N 2.296 122.097 119.950 -0.248 0.000 2.467 79 F HA 0.530 5.057 4.527 0.000 0.000 0.362 79 F C 1.358 176.836 175.800 -0.536 0.000 1.090 79 F CA 0.824 58.519 58.000 -0.508 0.000 1.202 79 F CB 1.272 39.806 39.000 -0.777 0.000 1.113 79 F HN 0.218 nan 8.300 nan 0.000 0.541 80 T N -0.259 114.072 114.554 -0.372 0.000 2.926 80 T HA 0.640 4.990 4.350 0.000 0.000 0.289 80 T C 0.943 175.541 174.700 -0.169 0.000 1.054 80 T CA -0.413 61.564 62.100 -0.204 0.000 1.015 80 T CB 1.621 70.409 68.868 -0.133 0.000 1.167 80 T HN 0.551 nan 8.240 nan 0.000 0.526 81 A N 0.606 123.444 122.820 0.031 0.000 1.917 81 A HA -0.127 4.193 4.320 0.000 0.000 0.219 81 A C 2.040 179.668 177.584 0.073 0.000 1.182 81 A CA 2.177 54.298 52.037 0.140 0.000 0.633 81 A CB -1.202 17.853 19.000 0.092 0.000 0.819 81 A HN 0.939 nan 8.150 nan 0.000 0.448 82 E N -0.147 120.047 120.200 -0.009 0.000 2.031 82 E HA -0.168 4.182 4.350 0.000 0.000 0.193 82 E C 2.220 178.779 176.600 -0.068 0.000 0.994 82 E CA 1.540 57.916 56.400 -0.040 0.000 0.800 82 E CB -0.295 29.371 29.700 -0.057 0.000 0.752 82 E HN 0.606 nan 8.360 nan 0.000 0.447 83 R N -0.257 120.177 120.500 -0.111 0.000 2.096 83 R HA -0.073 4.267 4.340 0.000 0.000 0.235 83 R C 2.343 178.648 176.300 0.008 0.000 1.127 83 R CA 1.316 57.349 56.100 -0.111 0.000 0.968 83 R CB -0.477 29.711 30.300 -0.186 0.000 0.861 83 R HN 0.223 nan 8.270 nan 0.000 0.440 84 F N 1.316 121.320 119.950 0.091 0.000 2.134 84 F HA -0.235 4.292 4.527 0.000 0.000 0.299 84 F C 2.719 178.487 175.800 -0.053 0.000 1.097 84 F CA 1.031 59.043 58.000 0.020 0.000 1.264 84 F CB -0.131 38.867 39.000 -0.004 0.000 1.001 84 F HN 0.089 nan 8.300 nan 0.000 0.479 85 Q N -0.238 119.634 119.800 0.121 0.000 2.135 85 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 85 Q C 2.100 178.027 176.000 -0.122 0.000 0.981 85 Q CA 1.718 57.521 55.803 -0.001 0.000 0.856 85 Q CB -0.232 28.496 28.738 -0.018 0.000 0.902 85 Q HN 0.313 nan 8.270 nan 0.000 0.425 86 Q N 0.094 119.763 119.800 -0.219 0.000 2.123 86 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 86 Q C 1.850 177.424 176.000 -0.710 0.000 0.966 86 Q CA 1.176 56.657 55.803 -0.537 0.000 0.845 86 Q CB -0.034 28.327 28.738 -0.627 0.000 0.907 86 Q HN 0.188 nan 8.270 nan 0.000 0.439 87 V N 1.078 120.812 119.914 -0.300 0.000 2.261 87 V HA -0.236 3.884 4.120 0.000 0.000 0.246 87 V C 2.243 178.354 176.094 0.029 0.000 1.047 87 V CA 2.097 64.385 62.300 -0.019 0.000 1.015 87 V CB -0.615 31.307 31.823 0.166 0.000 0.642 87 V HN 0.410 nan 8.190 nan 0.000 0.446 88 E N 0.363 120.563 120.200 0.001 0.000 2.070 88 E HA -0.229 4.121 4.350 0.000 0.000 0.197 88 E C 2.450 179.049 176.600 -0.003 0.000 1.004 88 E CA 1.894 58.298 56.400 0.006 0.000 0.805 88 E CB -0.468 29.227 29.700 -0.007 0.000 0.744 88 E HN 0.569 nan 8.360 nan 0.000 0.451 89 S N 0.205 115.853 115.700 -0.086 0.000 2.359 89 S HA -0.158 4.312 4.470 0.000 0.000 0.224 89 S C 1.568 176.208 174.600 0.067 0.000 1.035 89 S CA 1.053 59.210 58.200 -0.071 0.000 1.018 89 S CB -0.286 62.800 63.200 -0.189 0.000 0.876 89 S HN 0.373 nan 8.310 nan 0.000 0.448 90 W N 1.455 122.779 121.300 0.039 0.000 2.402 90 W HA 0.143 4.803 4.660 0.000 0.000 0.286 90 W C 1.810 178.343 176.519 0.023 0.000 1.221 90 W CA 0.169 57.532 57.345 0.030 0.000 1.257 90 W CB -1.186 28.298 29.460 0.040 0.000 1.120 90 W HN 0.305 nan 8.180 nan 0.000 0.551 91 L N -0.404 120.964 121.223 0.242 0.000 2.376 91 L HA -0.138 4.202 4.340 0.000 0.000 0.219 91 L C 2.146 179.076 176.870 0.100 0.000 1.133 91 L CA 0.209 55.139 54.840 0.149 0.000 0.816 91 L CB -0.776 41.354 42.059 0.117 0.000 0.933 91 L HN -0.271 nan 8.230 nan 0.000 0.449 92 V N 0.224 120.195 119.914 0.095 0.000 2.407 92 V HA -0.291 3.829 4.120 0.000 0.000 0.248 92 V C 2.614 178.744 176.094 0.060 0.000 1.055 92 V CA 1.866 64.204 62.300 0.064 0.000 1.049 92 V CB -0.763 31.093 31.823 0.055 0.000 0.662 92 V HN 0.521 nan 8.190 nan 0.000 0.455 93 A N -1.242 121.624 122.820 0.077 0.000 2.167 93 A HA -0.008 4.312 4.320 0.000 0.000 0.214 93 A C 1.185 178.790 177.584 0.034 0.000 1.151 93 A CA 0.862 52.930 52.037 0.053 0.000 0.735 93 A CB -0.004 19.030 19.000 0.057 0.000 0.802 93 A HN 0.405 nan 8.150 nan 0.000 0.467 94 K N -0.094 120.332 120.400 0.044 0.000 2.920 94 K HA 0.222 4.542 4.320 0.000 0.000 0.175 94 K C -2.600 174.025 176.600 0.042 0.000 1.099 94 K CA -1.332 54.973 56.287 0.029 0.000 0.939 94 K CB 1.437 33.949 32.500 0.020 0.000 1.148 94 K HN 0.147 nan 8.250 nan 0.000 0.613 95 P HA -0.078 nan 4.420 nan 0.000 0.230 95 P C 0.220 177.548 177.300 0.046 0.000 1.158 95 P CA 0.810 63.933 63.100 0.038 0.000 0.769 95 P CB 0.397 32.113 31.700 0.027 0.000 0.807 96 N N -0.744 117.987 118.700 0.053 0.000 2.270 96 N HA 0.049 4.789 4.740 0.000 0.000 0.198 96 N C 0.154 175.760 175.510 0.161 0.000 1.117 96 N CA 0.436 53.533 53.050 0.079 0.000 0.845 96 N CB 0.280 38.802 38.487 0.060 0.000 0.980 96 N HN 0.114 nan 8.380 nan 0.000 0.486 97 T N 0.392 115.031 114.554 0.143 0.000 2.867 97 T HA 0.429 4.779 4.350 0.000 0.000 0.282 97 T C 0.071 174.914 174.700 0.237 0.000 1.000 97 T CA -0.279 61.954 62.100 0.222 0.000 1.042 97 T CB 1.863 70.781 68.868 0.084 0.000 0.973 97 T HN -0.165 nan 8.240 nan 0.000 0.465 98 S N 1.565 117.494 115.700 0.382 0.000 2.513 98 S HA 0.695 5.165 4.470 0.000 0.000 0.299 98 S C -0.692 173.996 174.600 0.147 0.000 1.087 98 S CA -0.741 57.536 58.200 0.128 0.000 1.012 98 S CB 1.535 64.673 63.200 -0.103 0.000 1.044 98 S HN 0.484 nan 8.310 nan 0.000 0.485 99 V N 3.422 123.384 119.914 0.081 0.000 2.588 99 V HA 0.546 4.666 4.120 0.000 0.000 0.304 99 V C -0.749 175.354 176.094 0.016 0.000 1.042 99 V CA -0.657 61.684 62.300 0.069 0.000 0.877 99 V CB 1.659 33.533 31.823 0.085 0.000 0.996 99 V HN 0.797 nan 8.190 nan 0.000 0.425 100 L N 6.075 127.311 121.223 0.022 0.000 2.349 100 L HA 0.698 5.038 4.340 0.000 0.000 0.278 100 L C -1.098 175.770 176.870 -0.004 0.000 0.996 100 L CA -0.247 54.593 54.840 0.001 0.000 0.825 100 L CB 1.309 43.397 42.059 0.049 0.000 1.243 100 L HN 0.583 nan 8.230 nan 0.000 0.412 101 I N 4.981 125.484 120.570 -0.111 0.000 2.406 101 I HA 0.702 4.872 4.170 0.000 0.000 0.290 101 I C -0.317 175.652 176.117 -0.247 0.000 0.999 101 I CA -0.448 60.737 61.300 -0.192 0.000 1.124 101 I CB 1.954 39.730 38.000 -0.374 0.000 1.289 101 I HN 0.663 nan 8.210 nan 0.000 0.441 102 A N 7.788 130.389 122.820 -0.365 0.000 2.381 102 A HA 0.719 5.039 4.320 0.000 0.000 0.299 102 A C -2.232 175.107 177.584 -0.409 0.000 1.049 102 A CA -1.250 50.443 52.037 -0.573 0.000 0.715 102 A CB 1.294 19.535 19.000 -1.265 0.000 1.222 102 A HN 0.528 nan 8.150 nan 0.000 0.428 103 P HA -0.004 nan 4.420 nan 0.000 0.229 103 P C -0.127 177.121 177.300 -0.086 0.000 1.160 103 P CA 0.812 63.862 63.100 -0.083 0.000 0.777 103 P CB 0.323 32.016 31.700 -0.012 0.000 0.814 104 N N -0.708 117.893 118.700 -0.164 0.000 2.430 104 N HA 0.177 4.917 4.740 0.000 0.000 0.290 104 N C -0.815 174.635 175.510 -0.100 0.000 1.063 104 N CA -0.495 52.526 53.050 -0.047 0.000 0.883 104 N CB 0.927 39.429 38.487 0.027 0.000 1.465 104 N HN -0.286 nan 8.380 nan 0.000 0.493 105 F N 1.008 121.058 119.950 0.165 0.000 2.727 105 F HA 0.395 4.922 4.527 0.000 0.000 0.302 105 F C 1.288 177.281 175.800 0.321 0.000 1.097 105 F CA -0.224 57.910 58.000 0.224 0.000 1.330 105 F CB 0.285 39.437 39.000 0.254 0.000 1.084 105 F HN 0.471 nan 8.300 nan 0.000 0.578 106 A N 0.643 123.786 122.820 0.539 0.000 2.347 106 A HA 0.300 4.620 4.320 0.000 0.000 0.287 106 A C 1.443 179.105 177.584 0.130 0.000 1.199 106 A CA -0.240 51.992 52.037 0.325 0.000 0.851 106 A CB -0.317 18.830 19.000 0.245 0.000 1.118 106 A HN 0.400 nan 8.150 nan 0.000 0.525 107 I N 2.882 123.518 120.570 0.109 0.000 2.264 107 I HA -0.260 3.910 4.170 0.000 0.000 0.248 107 I C 2.547 178.628 176.117 -0.061 0.000 1.111 107 I CA 1.817 63.136 61.300 0.032 0.000 1.382 107 I CB -0.223 37.809 38.000 0.052 0.000 1.060 107 I HN 0.748 nan 8.210 nan 0.000 0.418 108 G N 0.166 108.928 108.800 -0.063 0.000 2.443 108 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 108 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 108 G C 1.808 176.381 174.900 -0.545 0.000 1.131 108 G CA 0.766 45.771 45.100 -0.158 0.000 0.775 108 G HN 0.501 nan 8.290 nan 0.000 0.547 109 A N 0.155 122.586 122.820 -0.649 0.000 1.898 109 A HA 0.207 4.527 4.320 0.000 0.000 0.214 109 A C 2.554 179.977 177.584 -0.268 0.000 1.183 109 A CA 1.438 53.133 52.037 -0.570 0.000 0.622 109 A CB -0.424 18.405 19.000 -0.285 0.000 0.824 109 A HN 0.205 nan 8.150 nan 0.000 0.444 110 V N 0.362 120.163 119.914 -0.189 0.000 2.343 110 V HA -0.273 3.847 4.120 0.000 0.000 0.247 110 V C 2.560 178.519 176.094 -0.225 0.000 1.051 110 V CA 1.974 64.183 62.300 -0.153 0.000 1.036 110 V CB -0.897 30.855 31.823 -0.117 0.000 0.654 110 V HN 0.549 nan 8.190 nan 0.000 0.451 111 L N 0.861 121.891 121.223 -0.323 0.000 2.017 111 L HA -0.180 4.160 4.340 0.000 0.000 0.208 111 L C 2.837 179.181 176.870 -0.876 0.000 1.073 111 L CA 1.994 56.452 54.840 -0.637 0.000 0.745 111 L CB -0.809 40.912 42.059 -0.563 0.000 0.894 111 L HN 0.571 nan 8.230 nan 0.000 0.432 112 S N -0.429 114.991 115.700 -0.467 0.000 2.383 112 S HA -0.311 4.159 4.470 0.000 0.000 0.229 112 S C 2.021 176.580 174.600 -0.068 0.000 1.030 112 S CA 1.633 59.718 58.200 -0.191 0.000 1.002 112 S CB -0.545 62.638 63.200 -0.029 0.000 0.829 112 S HN 0.387 nan 8.310 nan 0.000 0.467 113 M N 0.528 120.078 119.600 -0.084 0.000 2.132 113 M HA -0.100 4.380 4.480 0.000 0.000 0.263 113 M C 2.278 178.604 176.300 0.044 0.000 1.065 113 M CA 2.062 57.367 55.300 0.009 0.000 1.122 113 M CB -0.294 32.306 32.600 -0.000 0.000 1.365 113 M HN 0.543 nan 8.290 nan 0.000 0.411 114 H N -0.072 118.922 119.070 -0.127 0.000 2.352 114 H HA -0.152 4.404 4.556 0.000 0.000 0.299 114 H C 1.456 176.862 175.328 0.130 0.000 1.097 114 H CA 2.452 58.468 56.048 -0.055 0.000 1.311 114 H CB -0.359 29.318 29.762 -0.142 0.000 1.377 114 H HN 0.486 nan 8.280 nan 0.000 0.504 115 F N -0.390 119.598 119.950 0.064 0.000 2.146 115 F HA -0.091 4.436 4.527 0.000 0.000 0.298 115 F C 2.843 178.681 175.800 0.063 0.000 1.096 115 F CA 0.129 58.149 58.000 0.034 0.000 1.275 115 F CB -0.383 38.675 39.000 0.096 0.000 1.008 115 F HN 0.309 nan 8.300 nan 0.000 0.480 116 A N 0.610 123.626 122.820 0.327 0.000 1.892 116 A HA -0.278 4.043 4.320 0.000 0.000 0.218 116 A C 2.205 179.941 177.584 0.253 0.000 1.188 116 A CA 2.058 54.343 52.037 0.412 0.000 0.631 116 A CB -0.813 18.392 19.000 0.342 0.000 0.822 116 A HN 0.333 nan 8.150 nan 0.000 0.447 117 K N -0.598 119.877 120.400 0.125 0.000 2.057 117 K HA -0.203 4.117 4.320 0.000 0.000 0.207 117 K C 2.186 178.774 176.600 -0.021 0.000 1.049 117 K CA 1.745 58.056 56.287 0.039 0.000 0.931 117 K CB -0.207 32.294 32.500 0.001 0.000 0.714 117 K HN 0.657 nan 8.250 nan 0.000 0.440 118 Q N -0.604 119.169 119.800 -0.045 0.000 2.172 118 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 118 Q C 1.933 177.983 176.000 0.083 0.000 0.964 118 Q CA 1.224 57.025 55.803 -0.004 0.000 0.855 118 Q CB 0.060 28.782 28.738 -0.026 0.000 0.918 118 Q HN 0.397 nan 8.270 nan 0.000 0.444 119 A N 0.682 123.488 122.820 -0.024 0.000 1.975 119 A HA 0.085 4.405 4.320 0.000 0.000 0.215 119 A C 2.260 179.645 177.584 -0.332 0.000 1.170 119 A CA 0.989 52.944 52.037 -0.137 0.000 0.656 119 A CB -0.505 18.208 19.000 -0.479 0.000 0.821 119 A HN 0.351 nan 8.150 nan 0.000 0.449 120 A N 0.487 123.070 122.820 -0.395 0.000 1.958 120 A HA -0.243 4.077 4.320 0.000 0.000 0.221 120 A C 2.178 179.655 177.584 -0.177 0.000 1.178 120 A CA 1.752 53.674 52.037 -0.192 0.000 0.642 120 A CB -0.514 18.526 19.000 0.067 0.000 0.816 120 A HN 0.548 nan 8.150 nan 0.000 0.453 121 R N -1.983 118.248 120.500 -0.448 0.000 2.235 121 R HA 0.013 4.353 4.340 0.000 0.000 0.213 121 R C 0.494 176.297 176.300 -0.828 0.000 1.059 121 R CA 0.973 56.646 56.100 -0.711 0.000 0.997 121 R CB -0.223 29.468 30.300 -1.014 0.000 0.884 121 R HN 0.650 nan 8.270 nan 0.000 0.462 122 F N -1.004 118.821 119.950 -0.208 0.000 2.639 122 F HA 0.280 4.807 4.527 0.000 0.000 0.302 122 F C -0.086 175.241 175.800 -0.788 0.000 1.097 122 F CA -0.352 57.365 58.000 -0.471 0.000 1.294 122 F CB 0.506 39.167 39.000 -0.566 0.000 1.027 122 F HN -0.209 nan 8.300 nan 0.000 0.550 123 F N -0.441 119.522 119.950 0.021 0.000 2.588 123 F HA 0.301 4.828 4.527 0.000 0.000 0.310 123 F C 0.735 176.585 175.800 0.083 0.000 1.082 123 F CA -1.175 56.874 58.000 0.083 0.000 0.929 123 F CB 1.186 40.278 39.000 0.154 0.000 1.254 123 F HN -0.287 nan 8.300 nan 0.000 0.455 124 D N 0.341 120.900 120.400 0.265 0.000 2.144 124 D HA -0.037 4.603 4.640 0.000 0.000 0.200 124 D C 0.143 176.549 176.300 0.176 0.000 0.978 124 D CA 1.326 55.425 54.000 0.165 0.000 0.833 124 D CB 0.215 41.090 40.800 0.124 0.000 0.961 124 D HN 0.208 nan 8.370 nan 0.000 0.470 125 S N -0.720 115.118 115.700 0.230 0.000 2.532 125 S HA 0.728 5.198 4.470 0.000 0.000 0.299 125 S C -0.752 173.963 174.600 0.191 0.000 1.105 125 S CA -0.746 57.552 58.200 0.164 0.000 1.018 125 S CB 2.521 65.786 63.200 0.110 0.000 1.021 125 S HN 0.198 nan 8.310 nan 0.000 0.483 126 A N 3.076 125.958 122.820 0.104 0.000 2.408 126 A HA 0.778 5.098 4.320 0.000 0.000 0.295 126 A C -0.827 176.691 177.584 -0.111 0.000 1.040 126 A CA -0.707 51.290 52.037 -0.067 0.000 0.707 126 A CB 1.180 20.232 19.000 0.086 0.000 1.235 126 A HN 0.716 nan 8.150 nan 0.000 0.418 127 E N 0.584 120.666 120.200 -0.198 0.000 2.416 127 E HA 0.636 4.986 4.350 0.000 0.000 0.273 127 E C -1.447 175.075 176.600 -0.129 0.000 0.935 127 E CA -0.970 55.374 56.400 -0.093 0.000 0.784 127 E CB 2.644 32.361 29.700 0.028 0.000 1.301 127 E HN 0.372 nan 8.360 nan 0.000 0.454 128 V N 2.256 122.147 119.914 -0.040 0.000 2.588 128 V HA 0.458 4.578 4.120 0.000 0.000 0.304 128 V C -0.452 175.693 176.094 0.085 0.000 1.042 128 V CA -0.631 61.657 62.300 -0.020 0.000 0.877 128 V CB 1.429 33.236 31.823 -0.026 0.000 0.996 128 V HN 0.510 nan 8.190 nan 0.000 0.425 129 I N 4.598 125.214 120.570 0.077 0.000 2.406 129 I HA 0.561 4.731 4.170 0.000 0.000 0.290 129 I C -0.316 175.856 176.117 0.091 0.000 0.999 129 I CA -0.528 60.838 61.300 0.109 0.000 1.124 129 I CB 1.935 39.967 38.000 0.052 0.000 1.289 129 I HN 0.809 nan 8.210 nan 0.000 0.441 130 E N 7.022 127.293 120.200 0.119 0.000 2.227 130 E HA 0.807 5.157 4.350 0.000 0.000 0.268 130 E C -1.537 175.165 176.600 0.171 0.000 0.907 130 E CA -0.786 55.709 56.400 0.158 0.000 0.786 130 E CB 2.056 31.891 29.700 0.225 0.000 1.191 130 E HN 0.385 nan 8.360 nan 0.000 0.411 131 L N 2.231 123.543 121.223 0.148 0.000 2.441 131 L HA 0.532 4.872 4.340 0.000 0.000 0.270 131 L C -1.039 175.853 176.870 0.037 0.000 0.973 131 L CA -0.487 54.415 54.840 0.104 0.000 0.842 131 L CB 1.571 43.640 42.059 0.018 0.000 1.239 131 L HN 0.635 nan 8.230 nan 0.000 0.406 132 H N -1.080 118.030 119.070 0.066 0.000 2.894 132 H HA 0.547 5.103 4.556 0.000 0.000 0.368 132 H C -0.652 174.666 175.328 -0.017 0.000 1.181 132 H CA -0.898 55.157 56.048 0.013 0.000 1.146 132 H CB 1.323 30.994 29.762 -0.151 0.000 1.839 132 H HN 0.718 nan 8.280 nan 0.000 0.557 133 H N -0.011 119.190 119.070 0.217 0.000 2.929 133 H HA 0.078 4.634 4.556 0.000 0.000 0.358 133 H C -2.116 173.273 175.328 0.101 0.000 1.111 133 H CA -1.615 54.523 56.048 0.150 0.000 1.409 133 H CB 0.232 30.105 29.762 0.185 0.000 1.373 133 H HN 0.368 nan 8.280 nan 0.000 0.610 134 P HA 0.011 nan 4.420 nan 0.000 0.253 134 P C -0.112 177.083 177.300 -0.175 0.000 1.459 134 P CA 0.534 63.575 63.100 -0.098 0.000 0.908 134 P CB 0.053 31.676 31.700 -0.128 0.000 1.470 135 H N -1.165 118.062 119.070 0.261 0.000 2.586 135 H HA 0.197 4.753 4.556 0.000 0.000 0.273 135 H C 0.627 176.052 175.328 0.163 0.000 0.997 135 H CA -0.226 55.963 56.048 0.234 0.000 1.177 135 H CB 0.689 30.621 29.762 0.283 0.000 1.471 135 H HN 0.206 nan 8.280 nan 0.000 0.538 136 K N 1.405 121.816 120.400 0.019 0.000 2.383 136 K HA 0.258 4.578 4.320 0.000 0.000 0.286 136 K C 0.985 177.564 176.600 -0.034 0.000 1.051 136 K CA -0.056 56.186 56.287 -0.075 0.000 0.974 136 K CB 0.914 33.206 32.500 -0.348 0.000 0.968 136 K HN 0.085 nan 8.250 nan 0.000 0.475 137 A N 4.152 126.975 122.820 0.004 0.000 1.970 137 A HA -0.059 4.261 4.320 0.000 0.000 0.216 137 A C 0.080 177.647 177.584 -0.028 0.000 1.170 137 A CA 1.077 53.115 52.037 0.001 0.000 0.645 137 A CB -0.189 18.823 19.000 0.020 0.000 0.816 137 A HN 0.875 nan 8.150 nan 0.000 0.447 138 D N -0.614 119.753 120.400 -0.055 0.000 2.192 138 D HA 0.579 5.219 4.640 0.000 0.000 0.246 138 D C -0.659 175.586 176.300 -0.092 0.000 1.042 138 D CA -0.073 53.890 54.000 -0.063 0.000 0.847 138 D CB 1.646 42.413 40.800 -0.055 0.000 1.186 138 D HN 0.179 nan 8.370 nan 0.000 0.461 139 A N 2.964 125.745 122.820 -0.064 0.000 2.375 139 A HA 0.630 4.950 4.320 0.000 0.000 0.295 139 A C -2.477 175.081 177.584 -0.043 0.000 1.066 139 A CA -1.037 50.965 52.037 -0.060 0.000 0.722 139 A CB 1.125 20.099 19.000 -0.043 0.000 1.206 139 A HN 0.568 nan 8.150 nan 0.000 0.435 140 P HA 0.451 nan 4.420 nan 0.000 0.277 140 P C 0.334 177.594 177.300 -0.067 0.000 1.271 140 P CA -0.268 62.805 63.100 -0.045 0.000 0.795 140 P CB 0.791 32.477 31.700 -0.024 0.000 1.101 141 S N -1.170 114.472 115.700 -0.096 0.000 2.576 141 S HA 0.161 4.631 4.470 0.000 0.000 0.272 141 S C 1.659 176.242 174.600 -0.027 0.000 1.352 141 S CA 0.061 58.191 58.200 -0.116 0.000 1.021 141 S CB 0.070 63.174 63.200 -0.160 0.000 0.887 141 S HN 0.670 nan 8.310 nan 0.000 0.542 142 G N 1.172 109.965 108.800 -0.012 0.000 2.469 142 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 142 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 142 G C 1.278 176.199 174.900 0.035 0.000 1.150 142 G CA 1.334 46.442 45.100 0.013 0.000 0.763 142 G HN 0.768 nan 8.290 nan 0.000 0.561 143 T N 1.451 116.043 114.554 0.063 0.000 2.777 143 T HA 0.053 4.403 4.350 0.000 0.000 0.266 143 T C 2.832 177.574 174.700 0.071 0.000 1.040 143 T CA 1.522 63.672 62.100 0.082 0.000 1.141 143 T CB -0.368 68.579 68.868 0.132 0.000 0.868 143 T HN 0.389 nan 8.240 nan 0.000 0.444 144 A N 1.439 124.304 122.820 0.075 0.000 1.902 144 A HA 0.153 4.473 4.320 0.000 0.000 0.217 144 A C 2.633 180.233 177.584 0.028 0.000 1.181 144 A CA 1.846 53.917 52.037 0.057 0.000 0.623 144 A CB -1.099 17.938 19.000 0.062 0.000 0.818 144 A HN 0.501 nan 8.150 nan 0.000 0.443 145 A N -0.321 122.510 122.820 0.017 0.000 1.902 145 A HA -0.157 4.163 4.320 0.000 0.000 0.217 145 A C 2.259 179.851 177.584 0.014 0.000 1.181 145 A CA 1.744 53.785 52.037 0.006 0.000 0.623 145 A CB -0.467 18.533 19.000 -0.001 0.000 0.818 145 A HN 0.571 nan 8.150 nan 0.000 0.443 146 R N -0.816 119.698 120.500 0.023 0.000 2.115 146 R HA -0.086 4.254 4.340 0.000 0.000 0.226 146 R C 1.932 178.251 176.300 0.032 0.000 1.100 146 R CA 1.828 57.944 56.100 0.026 0.000 0.980 146 R CB -0.479 29.839 30.300 0.030 0.000 0.875 146 R HN 0.463 nan 8.270 nan 0.000 0.445 147 T N 0.617 115.193 114.554 0.036 0.000 2.737 147 T HA -0.060 4.290 4.350 0.000 0.000 0.265 147 T C 1.857 176.582 174.700 0.042 0.000 1.038 147 T CA 1.323 63.450 62.100 0.045 0.000 1.144 147 T CB -0.276 68.621 68.868 0.048 0.000 0.866 147 T HN 0.438 nan 8.240 nan 0.000 0.434 148 A N 1.646 124.480 122.820 0.023 0.000 1.933 148 A HA -0.128 4.192 4.320 0.000 0.000 0.218 148 A C 2.222 179.819 177.584 0.022 0.000 1.175 148 A CA 1.984 54.029 52.037 0.013 0.000 0.628 148 A CB -0.541 18.454 19.000 -0.009 0.000 0.814 148 A HN 0.503 nan 8.150 nan 0.000 0.444 149 K N -0.479 119.934 120.400 0.020 0.000 2.057 149 K HA -0.027 4.293 4.320 0.000 0.000 0.206 149 K C 1.895 178.512 176.600 0.028 0.000 1.050 149 K CA 1.246 57.545 56.287 0.020 0.000 0.935 149 K CB -0.270 32.240 32.500 0.017 0.000 0.715 149 K HN 0.445 nan 8.250 nan 0.000 0.439 150 L N 0.878 122.123 121.223 0.037 0.000 2.056 150 L HA -0.143 4.197 4.340 0.000 0.000 0.207 150 L C 2.349 179.253 176.870 0.057 0.000 1.078 150 L CA 0.964 55.830 54.840 0.044 0.000 0.749 150 L CB -0.205 41.883 42.059 0.049 0.000 0.901 150 L HN 0.236 nan 8.230 nan 0.000 0.433 151 I N -0.434 120.185 120.570 0.081 0.000 2.208 151 I HA -0.339 3.831 4.170 0.000 0.000 0.245 151 I C 2.687 178.854 176.117 0.082 0.000 1.097 151 I CA 1.341 62.713 61.300 0.121 0.000 1.363 151 I CB -0.389 37.705 38.000 0.156 0.000 1.051 151 I HN 0.237 nan 8.210 nan 0.000 0.413 152 A N 0.075 122.927 122.820 0.053 0.000 1.898 152 A HA -0.199 4.121 4.320 0.000 0.000 0.216 152 A C 2.206 179.802 177.584 0.020 0.000 1.181 152 A CA 1.464 53.521 52.037 0.034 0.000 0.620 152 A CB -0.514 18.499 19.000 0.023 0.000 0.819 152 A HN 0.416 nan 8.150 nan 0.000 0.442 153 E N -0.245 119.966 120.200 0.019 0.000 2.077 153 E HA -0.130 4.220 4.350 0.000 0.000 0.193 153 E C 2.255 178.856 176.600 0.001 0.000 0.989 153 E CA 0.955 57.361 56.400 0.010 0.000 0.800 153 E CB -0.261 29.446 29.700 0.012 0.000 0.746 153 E HN 0.617 nan 8.360 nan 0.000 0.452 154 A N 1.082 123.904 122.820 0.005 0.000 1.972 154 A HA -0.130 4.190 4.320 0.000 0.000 0.219 154 A C 1.822 179.376 177.584 -0.050 0.000 1.169 154 A CA 1.042 53.066 52.037 -0.021 0.000 0.635 154 A CB -0.199 18.793 19.000 -0.013 0.000 0.810 154 A HN 0.055 nan 8.150 nan 0.000 0.446 155 R N -0.301 120.182 120.500 -0.027 0.000 2.426 155 R HA 0.107 4.447 4.340 0.000 0.000 0.263 155 R C 0.296 176.577 176.300 -0.033 0.000 0.961 155 R CA -0.107 55.968 56.100 -0.041 0.000 1.086 155 R CB -0.056 30.244 30.300 -0.000 0.000 1.186 155 R HN 0.481 nan 8.270 nan 0.000 0.537 156 K N 0.397 120.780 120.400 -0.028 0.000 2.451 156 K HA 0.032 4.352 4.320 0.000 0.000 0.280 156 K C 0.830 177.413 176.600 -0.028 0.000 1.020 156 K CA 1.119 57.393 56.287 -0.021 0.000 1.008 156 K CB 0.418 32.909 32.500 -0.015 0.000 0.917 156 K HN 0.225 nan 8.250 nan 0.000 0.478 157 G N 3.005 111.792 108.800 -0.021 0.000 2.195 157 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 157 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 157 G C -0.109 174.775 174.900 -0.026 0.000 0.984 157 G CA 0.177 45.263 45.100 -0.022 0.000 0.633 157 G HN 0.492 nan 8.290 nan 0.000 0.525 158 L N 1.175 122.380 121.223 -0.030 0.000 2.360 158 L HA 0.557 4.897 4.340 0.000 0.000 0.271 158 L C -1.615 175.250 176.870 -0.010 0.000 1.057 158 L CA -2.267 52.556 54.840 -0.028 0.000 0.803 158 L CB 0.842 42.873 42.059 -0.048 0.000 1.207 158 L HN -0.112 nan 8.230 nan 0.000 0.445 159 P HA 0.115 nan 4.420 nan 0.000 0.268 159 P C -2.397 174.913 177.300 0.016 0.000 1.208 159 P CA -0.682 62.422 63.100 0.007 0.000 0.777 159 P CB -0.334 31.372 31.700 0.011 0.000 0.875 160 P HA 0.046 nan 4.420 nan 0.000 0.271 160 P C -0.409 176.911 177.300 0.033 0.000 1.233 160 P CA -0.123 62.991 63.100 0.023 0.000 0.789 160 P CB 0.316 32.026 31.700 0.017 0.000 0.951 161 N N 1.759 120.483 118.700 0.040 0.000 2.359 161 N HA 0.030 4.770 4.740 0.000 0.000 0.261 161 N C -1.904 173.630 175.510 0.039 0.000 1.267 161 N CA -0.320 52.759 53.050 0.048 0.000 0.864 161 N CB -0.951 37.562 38.487 0.044 0.000 1.063 161 N HN 0.347 nan 8.380 nan 0.000 0.474 162 P HA 0.118 nan 4.420 nan 0.000 0.268 162 P C -0.626 176.693 177.300 0.032 0.000 1.205 162 P CA 0.255 63.376 63.100 0.035 0.000 0.771 162 P CB 0.619 32.343 31.700 0.039 0.000 0.858 163 D N 1.048 121.463 120.400 0.026 0.000 2.369 163 D HA 0.307 4.947 4.640 0.000 0.000 0.212 163 D C -0.127 176.185 176.300 0.019 0.000 1.326 163 D CA -0.494 53.520 54.000 0.024 0.000 0.933 163 D CB 0.589 41.403 40.800 0.024 0.000 1.516 163 D HN 0.207 nan 8.370 nan 0.000 0.557 164 A N 2.635 125.465 122.820 0.018 0.000 2.302 164 A HA 0.213 4.533 4.320 0.000 0.000 0.219 164 A C 0.813 178.405 177.584 0.013 0.000 1.243 164 A CA 0.046 52.091 52.037 0.015 0.000 0.856 164 A CB -0.315 18.693 19.000 0.014 0.000 0.893 164 A HN 0.426 nan 8.150 nan 0.000 0.491 165 T N 1.662 116.225 114.554 0.015 0.000 2.778 165 T HA 0.169 4.519 4.350 0.000 0.000 0.282 165 T C 1.450 176.156 174.700 0.011 0.000 0.983 165 T CA 0.934 63.043 62.100 0.013 0.000 1.193 165 T CB 0.446 69.324 68.868 0.016 0.000 0.938 165 T HN 0.632 nan 8.240 nan 0.000 0.523 166 S N 1.372 117.077 115.700 0.009 0.000 2.575 166 S HA 0.167 4.637 4.470 0.000 0.000 0.230 166 S C 0.894 175.498 174.600 0.007 0.000 1.062 166 S CA -0.130 58.075 58.200 0.007 0.000 0.913 166 S CB 0.371 63.575 63.200 0.007 0.000 0.837 166 S HN 0.752 nan 8.310 nan 0.000 0.487 167 T N 1.233 115.791 114.554 0.007 0.000 2.848 167 T HA 0.747 5.097 4.350 0.000 0.000 0.285 167 T C -0.727 173.978 174.700 0.007 0.000 0.995 167 T CA -0.227 61.877 62.100 0.006 0.000 0.970 167 T CB 1.877 70.748 68.868 0.005 0.000 0.976 167 T HN 0.568 nan 8.240 nan 0.000 0.441 168 S N 3.209 118.914 115.700 0.008 0.000 2.579 168 S HA 0.671 5.141 4.470 0.000 0.000 0.272 168 S C -0.709 173.896 174.600 0.008 0.000 1.141 168 S CA -1.193 57.012 58.200 0.009 0.000 0.843 168 S CB 0.919 64.127 63.200 0.013 0.000 1.122 168 S HN 0.842 nan 8.310 nan 0.000 0.468 169 L N 1.596 122.824 121.223 0.009 0.000 2.426 169 L HA 0.378 4.719 4.340 0.000 0.000 0.271 169 L C -2.188 174.688 176.870 0.010 0.000 1.169 169 L CA -1.820 53.025 54.840 0.008 0.000 0.836 169 L CB -0.085 41.978 42.059 0.007 0.000 1.112 169 L HN 0.481 nan 8.230 nan 0.000 0.465 170 P HA 0.050 nan 4.420 nan 0.000 0.262 170 P C 0.710 178.016 177.300 0.011 0.000 1.182 170 P CA 0.678 63.782 63.100 0.007 0.000 0.761 170 P CB 0.688 32.391 31.700 0.004 0.000 0.795 171 G N 2.690 111.498 108.800 0.012 0.000 2.199 171 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 171 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 171 G C 1.159 176.083 174.900 0.041 0.000 0.982 171 G CA 0.394 45.505 45.100 0.018 0.000 0.632 171 G HN 0.685 nan 8.290 nan 0.000 0.529 172 A N -0.187 122.658 122.820 0.041 0.000 2.019 172 A HA 0.122 4.442 4.320 0.000 0.000 0.219 172 A C 2.159 179.810 177.584 0.112 0.000 1.164 172 A CA 1.897 53.968 52.037 0.058 0.000 0.644 172 A CB -0.230 18.791 19.000 0.034 0.000 0.805 172 A HN 0.325 nan 8.150 nan 0.000 0.449 173 R N -0.648 119.909 120.500 0.096 0.000 2.359 173 R HA 0.274 4.614 4.340 0.000 0.000 0.231 173 R C 0.922 177.242 176.300 0.034 0.000 0.913 173 R CA 0.651 56.827 56.100 0.126 0.000 1.075 173 R CB -0.805 29.529 30.300 0.056 0.000 1.087 173 R HN 0.690 nan 8.270 nan 0.000 0.515 174 G N 0.475 109.269 108.800 -0.011 0.000 2.760 174 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 174 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 174 G C -0.623 174.184 174.900 -0.155 0.000 1.359 174 G CA -0.489 44.470 45.100 -0.236 0.000 0.861 174 G HN 0.379 nan 8.290 nan 0.000 0.541 175 A N -0.023 122.699 122.820 -0.163 0.000 2.409 175 A HA 0.544 4.864 4.320 0.000 0.000 0.262 175 A C 0.323 177.841 177.584 -0.111 0.000 1.113 175 A CA 0.813 52.788 52.037 -0.104 0.000 0.790 175 A CB 0.705 19.657 19.000 -0.079 0.000 1.046 175 A HN 1.159 nan 8.150 nan 0.000 0.496 176 D N 2.543 122.900 120.400 -0.072 0.000 2.365 176 D HA 0.341 4.981 4.640 0.000 0.000 0.237 176 D C -0.828 175.446 176.300 -0.043 0.000 1.190 176 D CA 0.145 54.111 54.000 -0.057 0.000 0.867 176 D CB 0.668 41.446 40.800 -0.037 0.000 1.050 176 D HN 0.093 nan 8.370 nan 0.000 0.491 177 V N 5.030 124.918 119.914 -0.044 0.000 2.293 177 V HA 0.170 4.290 4.120 0.000 0.000 0.275 177 V C -0.067 176.017 176.094 -0.017 0.000 1.021 177 V CA -0.762 61.521 62.300 -0.028 0.000 0.815 177 V CB 1.165 32.971 31.823 -0.029 0.000 1.025 177 V HN 0.638 nan 8.190 nan 0.000 0.448 178 D N 4.479 124.872 120.400 -0.011 0.000 2.811 178 D HA -0.215 4.426 4.640 0.000 0.000 0.231 178 D C 1.327 177.626 176.300 -0.001 0.000 1.157 178 D CA 1.682 55.680 54.000 -0.004 0.000 0.716 178 D CB -1.083 39.718 40.800 0.002 0.000 1.077 178 D HN 1.310 nan 8.370 nan 0.000 0.428 179 G N -1.274 107.522 108.800 -0.007 0.000 2.175 179 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 179 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 179 G C 0.121 175.019 174.900 -0.004 0.000 0.982 179 G CA 0.152 45.251 45.100 -0.003 0.000 0.641 179 G HN 0.423 nan 8.290 nan 0.000 0.527 180 I N 1.738 122.300 120.570 -0.014 0.000 2.354 180 I HA 0.353 4.523 4.170 0.000 0.000 0.286 180 I C -2.269 173.811 176.117 -0.062 0.000 1.007 180 I CA -3.229 58.057 61.300 -0.024 0.000 1.167 180 I CB 1.095 39.086 38.000 -0.016 0.000 1.320 180 I HN -0.177 nan 8.210 nan 0.000 0.458 181 P HA 0.142 nan 4.420 nan 0.000 0.268 181 P C -0.595 176.547 177.300 -0.264 0.000 1.204 181 P CA 0.008 62.994 63.100 -0.190 0.000 0.768 181 P CB 0.761 32.376 31.700 -0.142 0.000 0.842 182 V N 4.531 124.227 119.914 -0.364 0.000 2.483 182 V HA 0.288 4.408 4.120 0.000 0.000 0.297 182 V C -0.172 175.695 176.094 -0.378 0.000 1.027 182 V CA -0.570 61.570 62.300 -0.266 0.000 0.855 182 V CB 1.218 32.972 31.823 -0.115 0.000 0.995 182 V HN 0.585 nan 8.190 nan 0.000 0.424 183 H N 3.241 122.307 119.070 -0.008 0.000 2.457 183 H HA 0.728 5.284 4.556 0.000 0.000 0.335 183 H C -0.105 175.230 175.328 0.011 0.000 1.115 183 H CA -0.460 55.586 56.048 -0.003 0.000 1.219 183 H CB 2.317 32.074 29.762 -0.009 0.000 1.471 183 H HN 0.736 nan 8.280 nan 0.000 0.491 184 A N 3.833 126.719 122.820 0.110 0.000 2.267 184 A HA 0.449 4.769 4.320 0.000 0.000 0.315 184 A C -0.211 177.416 177.584 0.072 0.000 1.297 184 A CA -0.621 51.464 52.037 0.080 0.000 0.865 184 A CB 0.462 19.481 19.000 0.032 0.000 1.165 184 A HN 0.434 nan 8.150 nan 0.000 0.513 185 V N 4.085 124.046 119.914 0.078 0.000 2.481 185 V HA 0.485 4.605 4.120 0.000 0.000 0.286 185 V C -0.146 175.978 176.094 0.051 0.000 1.042 185 V CA -0.617 61.712 62.300 0.048 0.000 0.928 185 V CB 1.381 33.221 31.823 0.029 0.000 0.986 185 V HN 0.829 nan 8.190 nan 0.000 0.462 186 R N 4.486 124.999 120.500 0.023 0.000 2.409 186 R HA 0.676 5.016 4.340 0.000 0.000 0.313 186 R C -1.545 174.757 176.300 0.004 0.000 0.953 186 R CA -0.676 55.431 56.100 0.011 0.000 0.849 186 R CB 1.579 31.869 30.300 -0.017 0.000 1.171 186 R HN 0.505 nan 8.270 nan 0.000 0.458 187 L N 1.461 122.695 121.223 0.018 0.000 2.470 187 L HA 0.518 4.858 4.340 0.000 0.000 0.268 187 L C -0.385 176.505 176.870 0.033 0.000 0.964 187 L CA -0.446 54.401 54.840 0.011 0.000 0.839 187 L CB 2.065 44.121 42.059 -0.003 0.000 1.276 187 L HN 0.781 nan 8.230 nan 0.000 0.403 188 A N 2.726 125.557 122.820 0.018 0.000 2.540 188 A HA 0.473 4.793 4.320 0.000 0.000 0.239 188 A C 1.309 178.920 177.584 0.044 0.000 1.061 188 A CA 0.955 53.014 52.037 0.036 0.000 0.758 188 A CB -0.346 18.664 19.000 0.017 0.000 0.991 188 A HN 1.785 nan 8.150 nan 0.000 0.502 189 G N 0.794 109.636 108.800 0.069 0.000 2.234 189 G HA2 -0.183 3.777 3.960 0.000 0.000 0.235 189 G HA3 -0.183 3.777 3.960 0.000 0.000 0.235 189 G C 0.187 175.133 174.900 0.076 0.000 0.997 189 G CA 0.245 45.378 45.100 0.055 0.000 0.623 189 G HN 0.757 nan 8.290 nan 0.000 0.514 190 L N 0.278 121.569 121.223 0.114 0.000 2.416 190 L HA 0.641 4.981 4.340 0.000 0.000 0.262 190 L C 1.639 178.683 176.870 0.290 0.000 1.093 190 L CA -0.735 54.226 54.840 0.202 0.000 0.801 190 L CB 1.460 43.605 42.059 0.143 0.000 1.191 190 L HN 0.009 nan 8.230 nan 0.000 0.459 191 V N -0.079 120.050 119.914 0.359 0.000 3.945 191 V HA 0.468 4.588 4.120 0.000 0.000 0.196 191 V C -0.002 176.083 176.094 -0.015 0.000 1.110 191 V CA 0.210 62.581 62.300 0.119 0.000 1.411 191 V CB 0.581 32.374 31.823 -0.050 0.000 1.707 191 V HN 0.755 nan 8.190 nan 0.000 0.477 192 A N 0.168 122.662 122.820 -0.543 0.000 2.402 192 A HA 0.779 5.099 4.320 0.000 0.000 0.291 192 A C -1.101 175.886 177.584 -0.995 0.000 1.051 192 A CA -0.357 51.230 52.037 -0.750 0.000 0.716 192 A CB 0.765 19.606 19.000 -0.265 0.000 1.223 192 A HN 0.675 nan 8.150 nan 0.000 0.425 193 H N 0.932 119.724 119.070 -0.463 0.000 2.930 193 H HA 0.583 5.139 4.556 0.000 0.000 0.371 193 H C -1.197 174.063 175.328 -0.114 0.000 1.169 193 H CA -0.466 55.446 56.048 -0.228 0.000 1.157 193 H CB 2.210 31.871 29.762 -0.169 0.000 1.789 193 H HN 0.773 nan 8.280 nan 0.000 0.547 194 Q N 1.560 121.416 119.800 0.094 0.000 2.309 194 Q HA 0.305 4.645 4.340 0.000 0.000 0.273 194 Q C -1.647 174.415 176.000 0.103 0.000 1.040 194 Q CA -0.585 55.286 55.803 0.115 0.000 0.834 194 Q CB 3.201 32.028 28.738 0.149 0.000 1.345 194 Q HN 0.762 nan 8.270 nan 0.000 0.414 195 E N 2.840 123.080 120.200 0.068 0.000 2.246 195 E HA 0.484 4.834 4.350 0.000 0.000 0.266 195 E C -1.716 174.878 176.600 -0.009 0.000 0.880 195 E CA -0.672 55.750 56.400 0.037 0.000 0.762 195 E CB 1.951 31.661 29.700 0.017 0.000 1.180 195 E HN 0.399 nan 8.360 nan 0.000 0.416 196 V N 5.364 125.256 119.914 -0.037 0.000 2.417 196 V HA 0.385 4.505 4.120 0.000 0.000 0.291 196 V C -0.713 175.209 176.094 -0.287 0.000 1.024 196 V CA -0.754 61.438 62.300 -0.180 0.000 0.861 196 V CB 1.200 32.933 31.823 -0.150 0.000 0.985 196 V HN 0.591 nan 8.190 nan 0.000 0.436 197 L N 6.059 127.030 121.223 -0.421 0.000 2.319 197 L HA 0.600 4.940 4.340 0.000 0.000 0.281 197 L C -0.651 175.896 176.870 -0.539 0.000 1.005 197 L CA 0.208 54.844 54.840 -0.340 0.000 0.828 197 L CB 1.117 43.066 42.059 -0.182 0.000 1.227 197 L HN 0.418 nan 8.230 nan 0.000 0.415 198 F N 1.163 120.969 119.950 -0.241 0.000 2.495 198 F HA 0.822 5.349 4.527 0.000 0.000 0.327 198 F C 0.776 176.329 175.800 -0.413 0.000 1.103 198 F CA -0.653 57.107 58.000 -0.401 0.000 0.949 198 F CB 2.392 40.872 39.000 -0.866 0.000 1.142 198 F HN 0.472 nan 8.300 nan 0.000 0.457 199 G N 0.651 109.485 108.800 0.056 0.000 2.706 199 G HA2 0.571 4.531 3.960 0.000 0.000 0.297 199 G HA3 0.571 4.531 3.960 0.000 0.000 0.297 199 G C -1.775 173.311 174.900 0.310 0.000 1.403 199 G CA -0.710 44.470 45.100 0.133 0.000 0.954 199 G HN 0.613 nan 8.290 nan 0.000 0.500 200 T N -0.010 114.728 114.554 0.308 0.000 2.932 200 T HA 0.388 4.738 4.350 0.000 0.000 0.318 200 T C -0.876 173.920 174.700 0.161 0.000 1.265 200 T CA -0.540 61.712 62.100 0.254 0.000 1.036 200 T CB 1.817 70.872 68.868 0.312 0.000 1.209 200 T HN 0.550 nan 8.240 nan 0.000 0.484 201 E N 1.038 121.302 120.200 0.108 0.000 2.529 201 E HA 0.320 4.670 4.350 0.000 0.000 0.259 201 E C 1.251 177.897 176.600 0.077 0.000 0.966 201 E CA 1.728 58.174 56.400 0.077 0.000 0.937 201 E CB 0.065 29.798 29.700 0.055 0.000 0.923 201 E HN 1.003 nan 8.360 nan 0.000 0.468 202 G N 3.477 112.319 108.800 0.069 0.000 2.258 202 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 202 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 202 G C -0.106 174.842 174.900 0.081 0.000 1.006 202 G CA 0.457 45.595 45.100 0.063 0.000 0.620 202 G HN 0.650 nan 8.290 nan 0.000 0.511 203 E N -0.771 119.503 120.200 0.123 0.000 2.390 203 E HA 0.624 4.974 4.350 0.000 0.000 0.280 203 E C -0.661 176.043 176.600 0.173 0.000 0.992 203 E CA -0.337 56.153 56.400 0.150 0.000 0.790 203 E CB 1.491 31.298 29.700 0.179 0.000 1.248 203 E HN 0.716 nan 8.360 nan 0.000 0.447 204 T N -0.153 114.462 114.554 0.102 0.000 2.906 204 T HA 0.692 5.042 4.350 0.000 0.000 0.295 204 T C -1.183 173.491 174.700 -0.043 0.000 1.061 204 T CA -0.899 61.206 62.100 0.009 0.000 1.000 204 T CB 1.599 70.465 68.868 -0.004 0.000 1.103 204 T HN 0.450 nan 8.240 nan 0.000 0.486 205 L N 1.420 122.531 121.223 -0.187 0.000 2.436 205 L HA 0.775 5.115 4.340 0.000 0.000 0.268 205 L C -0.949 175.898 176.870 -0.038 0.000 0.974 205 L CA -0.016 54.752 54.840 -0.120 0.000 0.826 205 L CB 2.417 44.340 42.059 -0.226 0.000 1.291 205 L HN 1.029 nan 8.230 nan 0.000 0.406 206 T N 5.823 120.386 114.554 0.014 0.000 2.881 206 T HA 0.656 5.006 4.350 0.000 0.000 0.290 206 T C -0.621 174.125 174.700 0.076 0.000 1.000 206 T CA -0.155 61.958 62.100 0.022 0.000 0.978 206 T CB 1.215 70.080 68.868 -0.004 0.000 0.997 206 T HN 0.393 nan 8.240 nan 0.000 0.443 207 I N 2.882 123.514 120.570 0.105 0.000 2.389 207 I HA 0.595 4.765 4.170 0.000 0.000 0.288 207 I C -0.085 176.108 176.117 0.127 0.000 0.999 207 I CA -0.790 60.605 61.300 0.157 0.000 1.129 207 I CB 1.522 39.671 38.000 0.250 0.000 1.288 207 I HN 0.303 nan 8.210 nan 0.000 0.444 208 R N 5.535 126.114 120.500 0.133 0.000 2.480 208 R HA 0.410 4.750 4.340 0.000 0.000 0.306 208 R C -1.269 175.137 176.300 0.176 0.000 0.958 208 R CA -0.452 55.721 56.100 0.121 0.000 0.861 208 R CB 0.820 31.164 30.300 0.074 0.000 1.171 208 R HN 0.636 nan 8.270 nan 0.000 0.445 209 H N 3.656 122.767 119.070 0.068 0.000 2.481 209 H HA 0.371 4.927 4.556 0.000 0.000 0.333 209 H C -1.302 174.049 175.328 0.038 0.000 1.066 209 H CA -0.681 55.397 56.048 0.050 0.000 1.209 209 H CB 1.437 31.221 29.762 0.037 0.000 1.445 209 H HN 0.658 nan 8.280 nan 0.000 0.488 210 D N 3.684 123.803 120.400 -0.468 0.000 2.408 210 D HA 0.087 4.727 4.640 0.000 0.000 0.243 210 D C -0.807 175.107 176.300 -0.644 0.000 1.075 210 D CA -0.377 53.386 54.000 -0.395 0.000 0.832 210 D CB 2.294 43.079 40.800 -0.025 0.000 1.162 210 D HN 0.293 nan 8.370 nan 0.000 0.515 211 S N 2.183 117.474 115.700 -0.682 0.000 2.520 211 S HA 0.309 4.779 4.470 0.000 0.000 0.324 211 S C 0.961 175.331 174.600 -0.383 0.000 1.069 211 S CA -0.509 57.399 58.200 -0.488 0.000 1.121 211 S CB 0.340 63.316 63.200 -0.374 0.000 0.971 211 S HN 0.334 nan 8.310 nan 0.000 0.463 212 L N 2.746 123.814 121.223 -0.257 0.000 2.590 212 L HA 0.535 4.875 4.340 0.000 0.000 0.227 212 L C 0.381 177.168 176.870 -0.139 0.000 1.099 212 L CA 0.105 54.847 54.840 -0.164 0.000 0.872 212 L CB 0.223 42.224 42.059 -0.096 0.000 1.088 212 L HN 0.435 nan 8.230 nan 0.000 0.479 213 D N -1.407 118.883 120.400 -0.182 0.000 2.648 213 D HA 0.204 4.844 4.640 0.000 0.000 0.244 213 D C 0.056 176.205 176.300 -0.251 0.000 1.244 213 D CA -0.547 53.358 54.000 -0.159 0.000 0.772 213 D CB 1.596 42.323 40.800 -0.122 0.000 1.379 213 D HN -0.218 nan 8.370 nan 0.000 0.428 214 R N -0.334 120.060 120.500 -0.176 0.000 2.307 214 R HA 0.015 4.355 4.340 0.000 0.000 0.199 214 R C 1.504 177.711 176.300 -0.155 0.000 1.000 214 R CA 1.117 57.110 56.100 -0.178 0.000 1.023 214 R CB -0.025 30.310 30.300 0.058 0.000 0.908 214 R HN 0.485 nan 8.270 nan 0.000 0.473 215 T N -1.727 112.744 114.554 -0.139 0.000 3.035 215 T HA -0.120 4.230 4.350 0.000 0.000 0.268 215 T C 1.979 176.611 174.700 -0.114 0.000 1.109 215 T CA 1.140 63.188 62.100 -0.087 0.000 1.119 215 T CB -0.101 68.729 68.868 -0.063 0.000 0.900 215 T HN 0.214 nan 8.240 nan 0.000 0.503 216 S N 1.153 116.704 115.700 -0.249 0.000 2.419 216 S HA -0.073 4.397 4.470 0.000 0.000 0.235 216 S C 1.627 176.135 174.600 -0.154 0.000 1.019 216 S CA 0.568 58.616 58.200 -0.253 0.000 0.982 216 S CB -1.209 61.753 63.200 -0.396 0.000 0.789 216 S HN 0.657 nan 8.310 nan 0.000 0.490 217 F N 0.966 120.942 119.950 0.042 0.000 2.512 217 F HA 0.118 4.645 4.527 0.000 0.000 0.296 217 F C 2.415 178.232 175.800 0.028 0.000 1.110 217 F CA 0.108 58.151 58.000 0.071 0.000 1.446 217 F CB -0.198 38.807 39.000 0.010 0.000 1.092 217 F HN 0.094 nan 8.300 nan 0.000 0.554 218 V N 1.062 121.054 119.914 0.131 0.000 2.237 218 V HA -0.210 3.910 4.120 0.000 0.000 0.245 218 V C -0.360 175.768 176.094 0.057 0.000 1.046 218 V CA 1.924 64.258 62.300 0.056 0.000 1.007 218 V CB -1.788 30.045 31.823 0.016 0.000 0.638 218 V HN 0.159 nan 8.190 nan 0.000 0.445 219 P HA -0.148 nan 4.420 nan 0.000 0.216 219 P C 1.718 179.076 177.300 0.096 0.000 1.153 219 P CA 1.959 65.099 63.100 0.066 0.000 0.858 219 P CB -0.364 31.373 31.700 0.062 0.000 0.789 220 G N -0.346 108.553 108.800 0.164 0.000 2.459 220 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 220 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 220 G C 1.656 176.678 174.900 0.203 0.000 1.183 220 G CA 0.930 46.192 45.100 0.270 0.000 0.776 220 G HN 0.150 nan 8.290 nan 0.000 0.552 221 V N 1.052 120.946 119.914 -0.034 0.000 2.261 221 V HA -0.135 3.986 4.120 0.000 0.000 0.246 221 V C 2.912 178.938 176.094 -0.114 0.000 1.047 221 V CA 1.632 63.717 62.300 -0.359 0.000 1.015 221 V CB -0.468 31.142 31.823 -0.355 0.000 0.642 221 V HN 0.346 nan 8.190 nan 0.000 0.446 222 L N -0.752 120.451 121.223 -0.033 0.000 2.201 222 L HA -0.133 4.207 4.340 0.000 0.000 0.212 222 L C 2.389 179.269 176.870 0.017 0.000 1.105 222 L CA 0.906 55.743 54.840 -0.004 0.000 0.775 222 L CB -0.526 41.536 42.059 0.006 0.000 0.913 222 L HN 0.362 nan 8.230 nan 0.000 0.440 223 L N 0.329 121.575 121.223 0.039 0.000 2.056 223 L HA -0.075 4.265 4.340 0.000 0.000 0.207 223 L C 2.647 179.550 176.870 0.055 0.000 1.078 223 L CA 1.859 56.729 54.840 0.050 0.000 0.749 223 L CB -0.561 41.538 42.059 0.068 0.000 0.901 223 L HN 0.103 nan 8.230 nan 0.000 0.433 224 A N -0.893 121.978 122.820 0.084 0.000 1.902 224 A HA -0.143 4.177 4.320 0.000 0.000 0.217 224 A C 2.262 179.869 177.584 0.039 0.000 1.181 224 A CA 1.979 54.072 52.037 0.094 0.000 0.623 224 A CB -1.174 17.951 19.000 0.208 0.000 0.818 224 A HN 0.300 nan 8.150 nan 0.000 0.443 225 V N 0.328 120.253 119.914 0.018 0.000 2.252 225 V HA -0.328 3.792 4.120 0.000 0.000 0.249 225 V C 2.656 178.757 176.094 0.012 0.000 1.056 225 V CA 2.475 64.784 62.300 0.015 0.000 1.022 225 V CB -0.843 30.986 31.823 0.009 0.000 0.641 225 V HN 0.580 nan 8.190 nan 0.000 0.445 226 R N -0.265 120.242 120.500 0.012 0.000 2.148 226 R HA -0.014 4.326 4.340 0.000 0.000 0.227 226 R C 2.005 178.303 176.300 -0.004 0.000 1.103 226 R CA 0.909 57.014 56.100 0.008 0.000 0.983 226 R CB -0.210 30.097 30.300 0.012 0.000 0.874 226 R HN 0.460 nan 8.270 nan 0.000 0.451 227 R N 0.023 120.519 120.500 -0.007 0.000 2.468 227 R HA 0.117 4.457 4.340 0.000 0.000 0.280 227 R C 1.411 177.680 176.300 -0.052 0.000 0.963 227 R CA -0.204 55.883 56.100 -0.021 0.000 1.083 227 R CB 0.142 30.438 30.300 -0.007 0.000 1.200 227 R HN 0.078 nan 8.270 nan 0.000 0.541 228 I N 1.321 121.847 120.570 -0.074 0.000 2.208 228 I HA -0.221 3.949 4.170 0.000 0.000 0.245 228 I C 1.953 177.918 176.117 -0.252 0.000 1.097 228 I CA 1.548 62.767 61.300 -0.135 0.000 1.363 228 I CB -0.000 37.923 38.000 -0.128 0.000 1.051 228 I HN 0.130 nan 8.210 nan 0.000 0.413 229 A N -0.610 122.031 122.820 -0.298 0.000 2.235 229 A HA -0.070 4.250 4.320 0.000 0.000 0.208 229 A C 2.007 179.511 177.584 -0.134 0.000 1.172 229 A CA 0.851 52.708 52.037 -0.300 0.000 0.786 229 A CB -0.776 18.090 19.000 -0.223 0.000 0.804 229 A HN 0.590 nan 8.150 nan 0.000 0.479 230 E N -0.301 119.841 120.200 -0.097 0.000 2.208 230 E HA -0.050 4.300 4.350 0.000 0.000 0.193 230 E C 0.369 176.938 176.600 -0.050 0.000 0.988 230 E CA 0.501 56.867 56.400 -0.057 0.000 0.828 230 E CB 0.069 29.744 29.700 -0.041 0.000 0.763 230 E HN 0.417 nan 8.360 nan 0.000 0.478 231 R N 1.655 122.118 120.500 -0.062 0.000 2.358 231 R HA 0.228 4.568 4.340 0.000 0.000 0.309 231 R C -2.548 173.725 176.300 -0.045 0.000 1.026 231 R CA -1.992 54.079 56.100 -0.048 0.000 0.909 231 R CB 1.338 31.610 30.300 -0.048 0.000 1.153 231 R HN -0.020 nan 8.270 nan 0.000 0.515 232 P HA 0.014 nan 4.420 nan 0.000 0.268 232 P C 0.680 177.981 177.300 0.002 0.000 1.208 232 P CA 0.645 63.743 63.100 -0.003 0.000 0.777 232 P CB 0.881 32.586 31.700 0.008 0.000 0.875 233 G N 1.326 110.142 108.800 0.026 0.000 2.498 233 G HA2 -0.217 3.743 3.960 0.000 0.000 0.245 233 G HA3 -0.217 3.743 3.960 0.000 0.000 0.245 233 G C -1.231 173.676 174.900 0.012 0.000 1.204 233 G CA 0.054 45.170 45.100 0.026 0.000 0.933 233 G HN 0.748 nan 8.290 nan 0.000 0.574 234 L N 1.127 122.342 121.223 -0.013 0.000 2.296 234 L HA 0.792 5.132 4.340 0.000 0.000 0.286 234 L C 0.296 177.111 176.870 -0.092 0.000 1.023 234 L CA -0.004 54.811 54.840 -0.042 0.000 0.812 234 L CB 1.765 43.799 42.059 -0.042 0.000 1.223 234 L HN 0.812 nan 8.230 nan 0.000 0.421 235 T N 4.348 118.840 114.554 -0.103 0.000 2.829 235 T HA 0.668 5.018 4.350 0.000 0.000 0.280 235 T C -0.867 173.715 174.700 -0.198 0.000 0.999 235 T CA -0.448 61.571 62.100 -0.135 0.000 0.983 235 T CB 1.709 70.522 68.868 -0.092 0.000 0.968 235 T HN 0.350 nan 8.240 nan 0.000 0.446 236 V N 2.454 122.209 119.914 -0.265 0.000 2.407 236 V HA 0.844 4.964 4.120 0.000 0.000 0.291 236 V C 0.427 176.369 176.094 -0.253 0.000 1.018 236 V CA -0.234 61.859 62.300 -0.345 0.000 0.842 236 V CB 0.792 32.242 31.823 -0.621 0.000 0.996 236 V HN 1.335 nan 8.190 nan 0.000 0.426 237 G N 3.393 112.050 108.800 -0.239 0.000 2.697 237 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 237 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 237 G C -0.295 174.485 174.900 -0.200 0.000 1.179 237 G CA -0.198 44.770 45.100 -0.221 0.000 0.765 237 G HN 0.820 nan 8.290 nan 0.000 0.649 238 L N 0.997 122.090 121.223 -0.216 0.000 2.291 238 L HA 0.213 4.553 4.340 0.000 0.000 0.214 238 L C 2.470 179.286 176.870 -0.091 0.000 1.120 238 L CA 2.478 57.243 54.840 -0.124 0.000 0.799 238 L CB -0.466 41.533 42.059 -0.101 0.000 0.925 238 L HN 0.764 nan 8.230 nan 0.000 0.446 239 E N 0.106 120.235 120.200 -0.119 0.000 2.086 239 E HA -0.236 4.114 4.350 0.000 0.000 0.200 239 E C -0.543 175.990 176.600 -0.111 0.000 1.012 239 E CA 2.178 58.499 56.400 -0.132 0.000 0.812 239 E CB -1.526 28.090 29.700 -0.140 0.000 0.743 239 E HN 0.432 nan 8.360 nan 0.000 0.453 240 P HA -0.125 nan 4.420 nan 0.000 0.219 240 P C 0.797 178.066 177.300 -0.052 0.000 1.146 240 P CA 1.040 64.097 63.100 -0.071 0.000 0.808 240 P CB 0.091 31.750 31.700 -0.069 0.000 0.779 241 L N -1.801 119.397 121.223 -0.041 0.000 2.554 241 L HA 0.049 4.389 4.340 0.000 0.000 0.226 241 L C 1.523 178.382 176.870 -0.017 0.000 1.137 241 L CA 0.583 55.412 54.840 -0.018 0.000 0.863 241 L CB -0.454 41.610 42.059 0.009 0.000 0.985 241 L HN 0.016 nan 8.230 nan 0.000 0.451 242 L N -0.892 120.308 121.223 -0.040 0.000 2.653 242 L HA 0.119 4.459 4.340 0.000 0.000 0.231 242 L C -0.251 176.594 176.870 -0.042 0.000 1.153 242 L CA -0.356 54.461 54.840 -0.039 0.000 0.933 242 L CB -0.249 41.771 42.059 -0.066 0.000 1.175 242 L HN 0.138 nan 8.230 nan 0.000 0.473 243 D N 1.854 122.230 120.400 -0.039 0.000 2.971 243 D HA -0.209 4.431 4.640 0.000 0.000 0.212 243 D C 0.066 176.352 176.300 -0.022 0.000 1.243 243 D CA 0.961 54.945 54.000 -0.026 0.000 0.781 243 D CB -0.721 40.075 40.800 -0.008 0.000 0.894 243 D HN 0.329 nan 8.370 nan 0.000 0.392 244 L N 0.621 121.812 121.223 -0.054 0.000 2.719 244 L HA 0.428 4.768 4.340 0.000 0.000 0.236 244 L C 1.165 178.052 176.870 0.029 0.000 1.285 244 L CA -0.031 54.785 54.840 -0.040 0.000 1.222 244 L CB -0.433 41.479 42.059 -0.245 0.000 1.493 244 L HN 0.628 nan 8.230 nan 0.000 0.415 245 H N 0.000 119.092 119.070 0.036 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