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 3a50_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTTTGTEQH DLFSGTFWQN PHPAYAALRA EDPVRKLALP DGPVWLLTRY DATA SEQUENCE ADVREAFVDP RLSKDWRHRL PEDQRADMPA TPTPMMILMD PPDHTRLRKL DATA SEQUENCE VGRSFTVRRM NELEPRITEI ADGLLAGLPT DGPVDLMREY AFQIPVQVIC DATA SEQUENCE ELLGLPAEDR DDFSAWSSVL VDDSPADDKN AAMGKLHGYL SDLLERKRTE DATA SEQUENCE PDDALLSSLL AVSDMDGDRL SQEELVAMAM LLLIAGHETT VNLIGNGVLA DATA SEQUENCE LLTHPDQRKL LAEDPSLISS AVEEFLRFDS PVSQAPIRFT AEDVTYSGVT DATA SEQUENCE IPAGEMVMLG LAAANRDADW MPEPDRLDIT RDASGGVFFG HGIHFCLGAQ DATA SEQUENCE LARLEGRVAI GRLFADRPEL ALAVGLDELV YRRSTLVRGL SRMPVTMGPR DATA SEQUENCE SA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.561 177.584 -0.038 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 L N 1.394 122.585 121.223 -0.053 0.000 2.371 3 L HA 0.638 4.975 4.340 -0.006 0.000 0.272 3 L C 0.673 177.498 176.870 -0.075 0.000 1.124 3 L CA 0.036 54.836 54.840 -0.067 0.000 0.816 3 L CB 1.336 43.349 42.059 -0.077 0.000 1.129 3 L HN 1.002 nan 8.230 nan 0.000 0.448 4 T N -2.219 112.298 114.554 -0.061 0.000 2.883 4 T HA 0.428 4.775 4.350 -0.006 0.000 0.301 4 T C -0.203 174.478 174.700 -0.033 0.000 1.158 4 T CA -0.866 61.204 62.100 -0.050 0.000 1.007 4 T CB 1.706 70.543 68.868 -0.051 0.000 1.186 4 T HN 0.594 nan 8.240 nan 0.000 0.499 5 T N 0.702 115.254 114.554 -0.004 0.000 2.901 5 T HA 0.475 4.821 4.350 -0.006 0.000 0.301 5 T C 0.831 175.531 174.700 -0.000 0.000 1.012 5 T CA -0.314 61.800 62.100 0.022 0.000 1.135 5 T CB 0.167 69.091 68.868 0.093 0.000 0.936 5 T HN 1.067 nan 8.240 nan 0.000 0.539 6 T N 0.052 114.609 114.554 0.005 0.000 2.874 6 T HA 0.694 5.040 4.350 -0.006 0.000 0.281 6 T C 0.904 175.610 174.700 0.010 0.000 0.994 6 T CA 0.066 62.165 62.100 -0.002 0.000 1.015 6 T CB 0.751 69.617 68.868 -0.002 0.000 1.028 6 T HN 1.887 nan 8.240 nan 0.000 0.523 7 G N 0.921 109.723 108.800 0.003 0.000 2.416 7 G HA2 -0.136 3.821 3.960 -0.006 0.000 0.203 7 G HA3 -0.136 3.821 3.960 -0.006 0.000 0.203 7 G C 0.844 175.744 174.900 -0.000 0.000 1.227 7 G CA 0.732 45.838 45.100 0.010 0.000 1.041 7 G HN 1.710 nan 8.290 nan 0.000 0.546 8 T N -1.471 113.088 114.554 0.008 0.000 2.867 8 T HA 0.184 4.531 4.350 -0.006 0.000 0.268 8 T C 0.772 175.458 174.700 -0.022 0.000 1.057 8 T CA 2.230 64.330 62.100 -0.000 0.000 1.136 8 T CB -0.080 68.796 68.868 0.013 0.000 0.874 8 T HN 0.647 nan 8.240 nan 0.000 0.466 9 E N 0.897 121.081 120.200 -0.027 0.000 2.199 9 E HA 0.437 4.784 4.350 -0.006 0.000 0.265 9 E C -1.358 175.116 176.600 -0.210 0.000 0.882 9 E CA -0.716 55.614 56.400 -0.118 0.000 0.759 9 E CB 1.659 31.340 29.700 -0.031 0.000 1.148 9 E HN 0.162 nan 8.360 nan 0.000 0.412 10 Q N 2.611 122.222 119.800 -0.315 0.000 2.360 10 Q HA 0.283 4.619 4.340 -0.006 0.000 0.254 10 Q C -1.044 174.684 176.000 -0.452 0.000 0.975 10 Q CA -0.069 55.572 55.803 -0.269 0.000 0.912 10 Q CB 0.708 29.355 28.738 -0.152 0.000 1.212 10 Q HN 0.383 nan 8.270 nan 0.000 0.452 11 H N 0.957 120.002 119.070 -0.041 0.000 2.572 11 H HA 0.297 4.850 4.556 -0.006 0.000 0.359 11 H C -0.733 174.549 175.328 -0.077 0.000 1.134 11 H CA -0.857 55.157 56.048 -0.057 0.000 1.187 11 H CB 1.608 31.333 29.762 -0.061 0.000 1.597 11 H HN 0.521 nan 8.280 nan 0.000 0.524 12 D N 2.234 122.652 120.400 0.030 0.000 2.443 12 D HA 0.099 4.736 4.640 -0.006 0.000 0.239 12 D C 0.181 176.392 176.300 -0.148 0.000 1.136 12 D CA 0.299 54.262 54.000 -0.062 0.000 0.879 12 D CB 1.126 41.882 40.800 -0.073 0.000 1.195 12 D HN 0.269 nan 8.370 nan 0.000 0.443 13 L N 2.605 123.654 121.223 -0.290 0.000 2.343 13 L HA 0.247 4.584 4.340 -0.006 0.000 0.278 13 L C -0.142 176.285 176.870 -0.739 0.000 0.996 13 L CA -0.830 53.628 54.840 -0.637 0.000 0.831 13 L CB 0.874 42.759 42.059 -0.291 0.000 1.232 13 L HN 0.406 nan 8.230 nan 0.000 0.413 14 F N 1.298 120.258 119.950 -1.650 0.000 3.090 14 F HA -0.302 4.222 4.527 -0.004 0.000 0.282 14 F C 0.559 175.986 175.800 -0.622 0.000 0.923 14 F CA 0.989 58.225 58.000 -1.274 0.000 0.977 14 F CB -1.811 36.789 39.000 -0.666 0.000 0.954 14 F HN 0.642 nan 8.300 nan 0.000 0.695 15 S N -2.761 112.580 115.700 -0.599 0.000 2.645 15 S HA 0.717 5.184 4.470 -0.006 0.000 0.268 15 S C 0.284 174.777 174.600 -0.178 0.000 1.110 15 S CA -0.246 57.877 58.200 -0.127 0.000 0.823 15 S CB 1.332 64.543 63.200 0.018 0.000 1.091 15 S HN 1.803 nan 8.310 nan 0.000 0.466 16 G N 1.631 110.457 108.800 0.043 0.000 2.622 16 G HA2 -0.358 3.598 3.960 -0.006 0.000 0.307 16 G HA3 -0.358 3.598 3.960 -0.006 0.000 0.307 16 G C 1.111 176.024 174.900 0.022 0.000 1.226 16 G CA 1.839 46.962 45.100 0.038 0.000 0.997 16 G HN 2.373 nan 8.290 nan 0.000 0.551 17 T N -1.442 113.100 114.554 -0.020 0.000 3.072 17 T HA 0.165 4.512 4.350 -0.006 0.000 0.266 17 T C 2.048 176.667 174.700 -0.134 0.000 1.127 17 T CA 1.737 63.815 62.100 -0.037 0.000 1.107 17 T CB -0.120 68.731 68.868 -0.028 0.000 0.910 17 T HN 0.771 nan 8.240 nan 0.000 0.513 18 F N 0.884 120.576 119.950 -0.430 0.000 2.126 18 F HA 0.013 4.538 4.527 -0.004 0.000 0.299 18 F C 1.796 177.231 175.800 -0.607 0.000 1.096 18 F CA 1.067 58.659 58.000 -0.680 0.000 1.255 18 F CB -0.389 37.998 39.000 -1.021 0.000 0.997 18 F HN 0.184 nan 8.300 nan 0.000 0.479 19 W N 0.013 121.268 121.300 -0.075 0.000 2.363 19 W HA -0.177 4.480 4.660 -0.006 0.000 0.296 19 W C 2.561 178.888 176.519 -0.320 0.000 1.212 19 W CA 0.767 58.030 57.345 -0.137 0.000 1.260 19 W CB -0.717 28.775 29.460 0.052 0.000 1.131 19 W HN 0.047 nan 8.180 nan 0.000 0.530 20 Q N 0.613 120.400 119.800 -0.021 0.000 2.046 20 Q HA -0.141 4.196 4.340 -0.006 0.000 0.200 20 Q C 0.250 176.031 176.000 -0.365 0.000 0.975 20 Q CA 1.351 57.102 55.803 -0.087 0.000 0.836 20 Q CB -0.145 28.608 28.738 0.024 0.000 0.896 20 Q HN 0.016 nan 8.270 nan 0.000 0.428 21 N N -1.142 117.314 118.700 -0.407 0.000 2.699 21 N HA 0.171 4.907 4.740 -0.006 0.000 0.271 21 N C -2.674 172.423 175.510 -0.688 0.000 1.216 21 N CA -1.352 51.422 53.050 -0.459 0.000 0.844 21 N CB 1.669 40.020 38.487 -0.226 0.000 1.462 21 N HN -0.077 nan 8.380 nan 0.000 0.555 22 P HA 0.052 nan 4.420 nan 0.000 0.245 22 P C 0.677 177.209 177.300 -1.281 0.000 1.206 22 P CA 0.528 62.594 63.100 -1.724 0.000 0.781 22 P CB 0.334 30.481 31.700 -2.589 0.000 0.994 23 H N 0.737 119.433 119.070 -0.625 0.000 2.357 23 H HA 0.029 4.584 4.556 -0.003 0.000 0.301 23 H C -0.536 174.625 175.328 -0.278 0.000 1.082 23 H CA 1.608 57.465 56.048 -0.319 0.000 1.342 23 H CB -2.015 27.611 29.762 -0.228 0.000 1.389 23 H HN 0.252 nan 8.280 nan 0.000 0.511 24 P HA -0.109 nan 4.420 nan 0.000 0.215 24 P C 1.640 178.607 177.300 -0.555 0.000 1.153 24 P CA 1.816 64.662 63.100 -0.424 0.000 0.853 24 P CB -0.115 31.238 31.700 -0.579 0.000 0.788 25 A N -1.199 121.289 122.820 -0.553 0.000 1.883 25 A HA -0.251 4.066 4.320 -0.006 0.000 0.217 25 A C 2.065 179.626 177.584 -0.038 0.000 1.186 25 A CA 1.629 53.514 52.037 -0.253 0.000 0.624 25 A CB -2.025 16.894 19.000 -0.135 0.000 0.822 25 A HN 0.098 nan 8.150 nan 0.000 0.444 26 Y N -0.061 120.202 120.300 -0.063 0.000 2.151 26 Y HA -0.171 4.374 4.550 -0.007 0.000 0.284 26 Y C 2.956 178.864 175.900 0.013 0.000 1.166 26 Y CA 0.467 58.565 58.100 -0.004 0.000 1.163 26 Y CB -1.202 37.247 38.460 -0.018 0.000 0.974 26 Y HN 0.341 nan 8.280 nan 0.000 0.511 27 A N -0.230 122.674 122.820 0.140 0.000 1.930 27 A HA -0.027 4.290 4.320 -0.006 0.000 0.217 27 A C 2.494 180.134 177.584 0.094 0.000 1.175 27 A CA 1.693 53.789 52.037 0.099 0.000 0.627 27 A CB -1.080 17.951 19.000 0.052 0.000 0.815 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 A N -0.197 122.675 122.820 0.088 0.000 1.929 28 A HA 0.053 4.370 4.320 -0.006 0.000 0.216 28 A C 2.136 179.789 177.584 0.115 0.000 1.176 28 A CA 1.254 53.365 52.037 0.124 0.000 0.628 28 A CB -0.547 18.582 19.000 0.215 0.000 0.816 28 A HN 0.459 nan 8.150 nan 0.000 0.444 29 L N -0.851 120.449 121.223 0.128 0.000 1.970 29 L HA -0.248 4.089 4.340 -0.006 0.000 0.212 29 L C 2.886 179.824 176.870 0.113 0.000 1.071 29 L CA 1.807 56.723 54.840 0.126 0.000 0.751 29 L CB -0.623 41.536 42.059 0.167 0.000 0.889 29 L HN 0.354 nan 8.230 nan 0.000 0.432 30 R N -0.136 120.435 120.500 0.119 0.000 2.096 30 R HA -0.204 4.133 4.340 -0.006 0.000 0.240 30 R C 2.349 178.705 176.300 0.093 0.000 1.139 30 R CA 1.615 57.778 56.100 0.104 0.000 0.952 30 R CB -0.571 29.795 30.300 0.109 0.000 0.854 30 R HN 0.427 nan 8.270 nan 0.000 0.436 31 A N 0.654 123.528 122.820 0.089 0.000 1.897 31 A HA -0.126 4.191 4.320 -0.006 0.000 0.215 31 A C 1.472 179.098 177.584 0.071 0.000 1.181 31 A CA 1.263 53.346 52.037 0.077 0.000 0.620 31 A CB 0.054 19.098 19.000 0.073 0.000 0.821 31 A HN 0.334 nan 8.150 nan 0.000 0.443 32 E N -2.345 117.899 120.200 0.073 0.000 2.606 32 E HA 0.085 4.432 4.350 -0.006 0.000 0.224 32 E C -0.898 175.740 176.600 0.064 0.000 0.930 32 E CA 0.060 56.498 56.400 0.063 0.000 1.125 32 E CB 0.815 30.549 29.700 0.057 0.000 1.123 32 E HN 0.308 nan 8.360 nan 0.000 0.522 33 D N 0.397 120.842 120.400 0.075 0.000 3.118 33 D HA 0.067 4.704 4.640 -0.006 0.000 0.286 33 D C -2.112 174.243 176.300 0.092 0.000 1.255 33 D CA -1.300 52.746 54.000 0.076 0.000 0.748 33 D CB 0.930 41.767 40.800 0.061 0.000 1.332 33 D HN -0.068 nan 8.370 nan 0.000 0.575 34 P HA 0.002 nan 4.420 nan 0.000 0.233 34 P C 0.247 177.610 177.300 0.106 0.000 1.167 34 P CA 0.330 63.487 63.100 0.096 0.000 0.770 34 P CB 0.795 32.550 31.700 0.091 0.000 0.837 35 V N 1.335 121.335 119.914 0.144 0.000 2.320 35 V HA 0.314 4.431 4.120 -0.006 0.000 0.268 35 V C 0.015 176.288 176.094 0.299 0.000 1.021 35 V CA -0.718 61.712 62.300 0.215 0.000 0.813 35 V CB 1.031 32.980 31.823 0.211 0.000 1.054 35 V HN -0.060 nan 8.190 nan 0.000 0.444 36 R N 3.396 124.021 120.500 0.208 0.000 2.338 36 R HA 0.450 4.787 4.340 -0.006 0.000 0.317 36 R C -0.348 175.839 176.300 -0.189 0.000 0.968 36 R CA -0.429 55.691 56.100 0.032 0.000 0.849 36 R CB 1.016 31.330 30.300 0.023 0.000 1.128 36 R HN 0.536 nan 8.270 nan 0.000 0.448 37 K N 5.334 125.345 120.400 -0.649 0.000 2.276 37 K HA 0.233 4.549 4.320 -0.006 0.000 0.285 37 K C -0.848 175.428 176.600 -0.540 0.000 1.062 37 K CA -0.334 55.291 56.287 -1.104 0.000 0.918 37 K CB 0.455 31.989 32.500 -1.609 0.000 1.055 37 K HN 0.591 nan 8.250 nan 0.000 0.477 38 L N 3.818 124.786 121.223 -0.425 0.000 2.265 38 L HA 0.325 4.662 4.340 -0.006 0.000 0.289 38 L C 0.246 176.966 176.870 -0.250 0.000 1.033 38 L CA -0.679 53.996 54.840 -0.275 0.000 0.814 38 L CB 1.611 43.516 42.059 -0.256 0.000 1.203 38 L HN 0.666 nan 8.230 nan 0.000 0.423 39 A N 6.260 128.964 122.820 -0.193 0.000 2.915 39 A HA 0.472 4.789 4.320 -0.006 0.000 0.292 39 A C 0.011 177.527 177.584 -0.112 0.000 1.632 39 A CA -0.257 51.693 52.037 -0.144 0.000 1.337 39 A CB -0.635 18.297 19.000 -0.114 0.000 1.111 39 A HN 0.641 nan 8.150 nan 0.000 0.569 40 L N 1.956 123.106 121.223 -0.121 0.000 2.399 40 L HA 0.302 4.639 4.340 -0.006 0.000 0.265 40 L C -1.215 175.622 176.870 -0.054 0.000 1.089 40 L CA -1.978 52.804 54.840 -0.097 0.000 0.802 40 L CB 0.877 42.850 42.059 -0.142 0.000 1.180 40 L HN 0.314 nan 8.230 nan 0.000 0.454 41 P HA -0.173 nan 4.420 nan 0.000 0.215 41 P C 0.342 177.639 177.300 -0.006 0.000 1.157 41 P CA 1.243 64.338 63.100 -0.009 0.000 0.874 41 P CB 0.155 31.861 31.700 0.010 0.000 0.790 42 D N -1.067 119.330 120.400 -0.005 0.000 2.336 42 D HA 0.270 4.906 4.640 -0.006 0.000 0.229 42 D C 1.085 177.388 176.300 0.004 0.000 1.061 42 D CA 0.749 54.753 54.000 0.006 0.000 0.875 42 D CB -0.118 40.693 40.800 0.018 0.000 0.904 42 D HN 0.182 nan 8.370 nan 0.000 0.525 43 G N 1.263 110.054 108.800 -0.014 0.000 2.375 43 G HA2 -0.037 3.920 3.960 -0.006 0.000 0.663 43 G HA3 -0.037 3.920 3.960 -0.006 0.000 0.663 43 G C -3.082 171.794 174.900 -0.041 0.000 1.391 43 G CA -1.189 43.903 45.100 -0.013 0.000 0.949 43 G HN -0.171 nan 8.290 nan 0.000 0.646 44 P HA 0.544 nan 4.420 nan 0.000 0.275 44 P C -0.470 176.780 177.300 -0.083 0.000 1.227 44 P CA -0.224 62.811 63.100 -0.109 0.000 0.781 44 P CB 1.692 33.320 31.700 -0.120 0.000 0.906 45 V N 3.048 122.864 119.914 -0.162 0.000 2.760 45 V HA 0.302 4.418 4.120 -0.006 0.000 0.309 45 V C -0.537 175.474 176.094 -0.139 0.000 1.077 45 V CA -0.524 61.722 62.300 -0.089 0.000 0.910 45 V CB 1.719 33.464 31.823 -0.129 0.000 1.008 45 V HN 0.540 nan 8.190 nan 0.000 0.424 46 W N 4.057 125.290 121.300 -0.111 0.000 2.283 46 W HA 0.741 5.397 4.660 -0.006 0.000 0.341 46 W C -0.366 176.089 176.519 -0.107 0.000 1.206 46 W CA -0.405 56.885 57.345 -0.092 0.000 1.294 46 W CB 1.126 30.537 29.460 -0.081 0.000 1.154 46 W HN 0.396 nan 8.180 nan 0.000 0.613 47 L N 3.203 124.522 121.223 0.161 0.000 2.439 47 L HA 0.520 4.857 4.340 -0.006 0.000 0.270 47 L C -1.625 175.289 176.870 0.073 0.000 0.972 47 L CA -0.796 54.092 54.840 0.079 0.000 0.836 47 L CB 0.888 43.004 42.059 0.094 0.000 1.255 47 L HN 0.183 nan 8.230 nan 0.000 0.404 48 L N 4.259 125.472 121.223 -0.017 0.000 2.275 48 L HA 0.587 4.923 4.340 -0.006 0.000 0.288 48 L C 1.239 178.073 176.870 -0.061 0.000 1.046 48 L CA 0.402 55.203 54.840 -0.065 0.000 0.805 48 L CB 1.601 43.530 42.059 -0.216 0.000 1.193 48 L HN 0.840 nan 8.230 nan 0.000 0.426 49 T N -1.218 113.325 114.554 -0.017 0.000 2.959 49 T HA 0.271 4.617 4.350 -0.006 0.000 0.254 49 T C 0.912 175.619 174.700 0.011 0.000 1.003 49 T CA -0.313 61.778 62.100 -0.015 0.000 0.950 49 T CB 0.118 69.010 68.868 0.040 0.000 1.090 49 T HN 0.292 nan 8.240 nan 0.000 0.503 50 R N 0.541 121.058 120.500 0.028 0.000 2.441 50 R HA 0.351 4.688 4.340 -0.006 0.000 0.284 50 R C 0.607 176.943 176.300 0.060 0.000 1.070 50 R CA -0.469 55.676 56.100 0.075 0.000 1.047 50 R CB 0.524 30.878 30.300 0.090 0.000 1.016 50 R HN 0.206 nan 8.270 nan 0.000 0.477 51 Y N 2.808 123.105 120.300 -0.006 0.000 2.128 51 Y HA -0.304 4.244 4.550 -0.002 0.000 0.284 51 Y C 2.070 177.918 175.900 -0.088 0.000 1.154 51 Y CA 2.298 60.346 58.100 -0.088 0.000 1.149 51 Y CB -0.079 38.323 38.460 -0.097 0.000 0.976 51 Y HN 0.776 nan 8.280 nan 0.000 0.505 52 A N -0.002 122.885 122.820 0.112 0.000 1.933 52 A HA -0.191 4.125 4.320 -0.006 0.000 0.218 52 A C 1.868 179.453 177.584 0.000 0.000 1.175 52 A CA 2.011 54.079 52.037 0.052 0.000 0.628 52 A CB -0.786 18.295 19.000 0.135 0.000 0.814 52 A HN 0.554 nan 8.150 nan 0.000 0.444 53 D N -0.303 120.108 120.400 0.019 0.000 2.097 53 D HA -0.088 4.549 4.640 -0.006 0.000 0.197 53 D C 2.108 178.284 176.300 -0.207 0.000 0.984 53 D CA 1.411 55.414 54.000 0.005 0.000 0.826 53 D CB -0.583 40.211 40.800 -0.011 0.000 0.973 53 D HN 0.197 nan 8.370 nan 0.000 0.460 54 V N 0.875 120.644 119.914 -0.242 0.000 2.261 54 V HA -0.234 3.882 4.120 -0.006 0.000 0.246 54 V C 2.581 178.557 176.094 -0.197 0.000 1.047 54 V CA 1.715 63.840 62.300 -0.292 0.000 1.015 54 V CB -0.418 31.259 31.823 -0.242 0.000 0.642 54 V HN 0.129 nan 8.190 nan 0.000 0.446 55 R N -0.257 120.061 120.500 -0.303 0.000 2.073 55 R HA -0.227 4.110 4.340 -0.006 0.000 0.234 55 R C 2.425 178.762 176.300 0.062 0.000 1.134 55 R CA 2.144 58.105 56.100 -0.230 0.000 0.952 55 R CB -0.247 29.649 30.300 -0.672 0.000 0.850 55 R HN 0.672 nan 8.270 nan 0.000 0.433 56 E N -0.287 119.922 120.200 0.015 0.000 2.072 56 E HA -0.175 4.172 4.350 -0.006 0.000 0.191 56 E C 1.780 178.461 176.600 0.135 0.000 0.985 56 E CA 1.084 57.559 56.400 0.125 0.000 0.801 56 E CB -0.105 29.692 29.700 0.162 0.000 0.750 56 E HN 0.457 nan 8.360 nan 0.000 0.452 57 A N 0.352 123.162 122.820 -0.017 0.000 1.986 57 A HA -0.203 4.113 4.320 -0.006 0.000 0.220 57 A C 1.915 179.420 177.584 -0.132 0.000 1.171 57 A CA 1.309 53.233 52.037 -0.189 0.000 0.640 57 A CB -1.021 17.626 19.000 -0.587 0.000 0.811 57 A HN 0.429 nan 8.150 nan 0.000 0.451 58 F N -0.429 119.502 119.950 -0.031 0.000 2.269 58 F HA -0.122 4.401 4.527 -0.006 0.000 0.301 58 F C 1.893 177.684 175.800 -0.015 0.000 1.082 58 F CA 1.455 59.455 58.000 -0.001 0.000 1.360 58 F CB 0.265 39.309 39.000 0.074 0.000 1.041 58 F HN 0.197 nan 8.300 nan 0.000 0.512 59 V N -3.651 116.365 119.914 0.169 0.000 3.214 59 V HA 0.226 4.343 4.120 -0.006 0.000 0.330 59 V C -0.392 175.738 176.094 0.059 0.000 1.403 59 V CA -0.351 61.990 62.300 0.068 0.000 1.143 59 V CB -0.177 31.662 31.823 0.026 0.000 1.098 59 V HN -0.012 nan 8.190 nan 0.000 0.463 60 D N 2.755 123.195 120.400 0.066 0.000 2.412 60 D HA 0.386 5.022 4.640 -0.006 0.000 0.224 60 D C -1.298 175.019 176.300 0.029 0.000 1.093 60 D CA -2.226 51.810 54.000 0.060 0.000 0.850 60 D CB 2.201 43.074 40.800 0.123 0.000 1.046 60 D HN 0.214 nan 8.370 nan 0.000 0.507 61 P HA -0.051 nan 4.420 nan 0.000 0.230 61 P C 0.938 178.229 177.300 -0.016 0.000 1.158 61 P CA 0.363 63.469 63.100 0.010 0.000 0.769 61 P CB 0.400 32.108 31.700 0.012 0.000 0.807 62 R N -0.452 120.033 120.500 -0.025 0.000 2.189 62 R HA 0.067 4.404 4.340 -0.006 0.000 0.223 62 R C 0.918 177.170 176.300 -0.080 0.000 1.092 62 R CA 0.480 56.542 56.100 -0.064 0.000 0.989 62 R CB -0.469 29.804 30.300 -0.045 0.000 0.876 62 R HN 0.252 nan 8.270 nan 0.000 0.457 63 L N 1.660 122.855 121.223 -0.047 0.000 2.352 63 L HA 0.167 4.504 4.340 -0.006 0.000 0.272 63 L C 0.106 176.963 176.870 -0.023 0.000 1.109 63 L CA -0.363 54.439 54.840 -0.064 0.000 0.952 63 L CB 1.213 43.206 42.059 -0.111 0.000 1.314 63 L HN -0.026 nan 8.230 nan 0.000 0.427 64 S N 1.511 117.224 115.700 0.021 0.000 2.687 64 S HA 0.354 4.821 4.470 -0.006 0.000 0.283 64 S C 0.986 175.736 174.600 0.250 0.000 1.170 64 S CA -0.683 57.586 58.200 0.115 0.000 1.008 64 S CB 1.121 64.366 63.200 0.076 0.000 1.026 64 S HN 0.444 nan 8.310 nan 0.000 0.541 65 K N 1.307 121.854 120.400 0.245 0.000 2.404 65 K HA 0.151 4.467 4.320 -0.006 0.000 0.194 65 K C -0.251 176.559 176.600 0.350 0.000 1.023 65 K CA 0.063 56.522 56.287 0.285 0.000 1.094 65 K CB -0.260 32.299 32.500 0.098 0.000 0.841 65 K HN 0.565 nan 8.250 nan 0.000 0.523 66 D N 1.541 122.127 120.400 0.310 0.000 2.374 66 D HA -0.051 4.585 4.640 -0.006 0.000 0.240 66 D C 1.122 177.366 176.300 -0.095 0.000 1.229 66 D CA -0.422 53.679 54.000 0.168 0.000 0.895 66 D CB 0.347 41.248 40.800 0.168 0.000 1.046 66 D HN 0.118 nan 8.370 nan 0.000 0.498 67 W N 5.236 126.109 121.300 -0.711 0.000 2.538 67 W HA -0.053 4.604 4.660 -0.006 0.000 0.254 67 W C 0.900 176.955 176.519 -0.773 0.000 1.249 67 W CA 0.003 56.491 57.345 -1.428 0.000 1.253 67 W CB -1.003 27.985 29.460 -0.786 0.000 1.130 67 W HN 0.375 nan 8.180 nan 0.000 0.618 68 R N -0.210 120.094 120.500 -0.327 0.000 2.235 68 R HA -0.084 4.253 4.340 -0.006 0.000 0.213 68 R C 1.680 177.764 176.300 -0.360 0.000 1.059 68 R CA 1.327 57.180 56.100 -0.411 0.000 0.997 68 R CB -0.696 29.423 30.300 -0.301 0.000 0.884 68 R HN 0.349 nan 8.270 nan 0.000 0.462 69 H N 0.076 119.037 119.070 -0.182 0.000 2.489 69 H HA -0.026 4.527 4.556 -0.005 0.000 0.295 69 H C 1.791 177.092 175.328 -0.045 0.000 1.082 69 H CA 1.053 57.058 56.048 -0.072 0.000 1.295 69 H CB 0.131 29.908 29.762 0.025 0.000 1.380 69 H HN 0.084 nan 8.280 nan 0.000 0.548 70 R N 0.224 120.716 120.500 -0.012 0.000 2.189 70 R HA -0.009 4.328 4.340 -0.006 0.000 0.223 70 R C 0.135 176.413 176.300 -0.036 0.000 1.092 70 R CA 0.491 56.606 56.100 0.025 0.000 0.989 70 R CB -0.016 30.286 30.300 0.003 0.000 0.876 70 R HN 0.253 nan 8.270 nan 0.000 0.457 71 L N 2.581 123.739 121.223 -0.108 0.000 2.375 71 L HA 0.293 4.630 4.340 -0.006 0.000 0.271 71 L C -1.955 174.874 176.870 -0.068 0.000 1.107 71 L CA -2.372 52.401 54.840 -0.113 0.000 0.806 71 L CB 0.658 42.608 42.059 -0.181 0.000 1.146 71 L HN -0.128 nan 8.230 nan 0.000 0.447 72 P HA 0.045 nan 4.420 nan 0.000 0.272 72 P C 0.112 177.383 177.300 -0.049 0.000 1.223 72 P CA -0.251 62.828 63.100 -0.035 0.000 0.784 72 P CB 0.788 32.470 31.700 -0.029 0.000 0.923 73 E N 0.439 120.619 120.200 -0.034 0.000 2.187 73 E HA -0.235 4.112 4.350 -0.006 0.000 0.199 73 E C 0.886 177.459 176.600 -0.046 0.000 1.004 73 E CA 1.357 57.733 56.400 -0.040 0.000 0.813 73 E CB -0.194 29.492 29.700 -0.022 0.000 0.736 73 E HN 0.473 nan 8.360 nan 0.000 0.468 74 D N -0.214 120.162 120.400 -0.040 0.000 2.389 74 D HA -0.138 4.498 4.640 -0.006 0.000 0.221 74 D C 1.366 177.635 176.300 -0.052 0.000 0.974 74 D CA 1.047 55.023 54.000 -0.040 0.000 0.923 74 D CB 0.107 40.887 40.800 -0.034 0.000 0.892 74 D HN 0.086 nan 8.370 nan 0.000 0.518 75 Q N -1.543 118.216 119.800 -0.069 0.000 2.113 75 Q HA 0.252 4.589 4.340 -0.006 0.000 0.225 75 Q C 1.265 177.199 176.000 -0.111 0.000 0.786 75 Q CA -0.044 55.707 55.803 -0.087 0.000 0.989 75 Q CB 0.748 29.430 28.738 -0.095 0.000 1.174 75 Q HN 0.031 nan 8.270 nan 0.000 0.470 76 R N -0.930 119.506 120.500 -0.107 0.000 2.189 76 R HA 0.291 4.628 4.340 -0.006 0.000 0.203 76 R C 1.836 178.079 176.300 -0.095 0.000 1.012 76 R CA 0.757 56.780 56.100 -0.128 0.000 1.015 76 R CB 0.136 30.352 30.300 -0.140 0.000 0.938 76 R HN 0.150 nan 8.270 nan 0.000 0.472 77 A N 1.760 124.538 122.820 -0.070 0.000 1.892 77 A HA -0.202 4.115 4.320 -0.006 0.000 0.218 77 A C 1.329 178.888 177.584 -0.042 0.000 1.188 77 A CA 1.857 53.865 52.037 -0.048 0.000 0.631 77 A CB -0.287 18.690 19.000 -0.038 0.000 0.822 77 A HN 0.114 nan 8.150 nan 0.000 0.447 78 D N -1.058 119.313 120.400 -0.048 0.000 2.340 78 D HA 0.111 4.747 4.640 -0.006 0.000 0.220 78 D C 0.179 176.457 176.300 -0.037 0.000 1.039 78 D CA 0.280 54.257 54.000 -0.038 0.000 0.866 78 D CB 0.052 40.829 40.800 -0.040 0.000 0.913 78 D HN 0.234 nan 8.370 nan 0.000 0.523 79 M N 1.704 121.273 119.600 -0.052 0.000 2.264 79 M HA 0.309 4.786 4.480 -0.006 0.000 0.352 79 M C -2.214 174.101 176.300 0.026 0.000 1.173 79 M CA -2.435 52.834 55.300 -0.051 0.000 1.075 79 M CB 0.965 33.474 32.600 -0.153 0.000 1.621 79 M HN -0.249 nan 8.290 nan 0.000 0.457 80 P HA 0.157 nan 4.420 nan 0.000 0.272 80 P C 0.077 177.555 177.300 0.297 0.000 1.223 80 P CA -0.103 63.094 63.100 0.163 0.000 0.784 80 P CB 0.449 32.254 31.700 0.176 0.000 0.923 81 A N 1.790 124.719 122.820 0.182 0.000 2.172 81 A HA 0.037 4.354 4.320 -0.006 0.000 0.216 81 A C 0.886 178.520 177.584 0.084 0.000 1.154 81 A CA 1.350 53.486 52.037 0.166 0.000 0.701 81 A CB -0.504 18.537 19.000 0.068 0.000 0.789 81 A HN 0.622 nan 8.150 nan 0.000 0.465 82 T N -1.918 112.611 114.554 -0.042 0.000 3.012 82 T HA 0.418 4.765 4.350 -0.006 0.000 0.330 82 T C -2.524 171.837 174.700 -0.565 0.000 1.321 82 T CA -0.516 61.267 62.100 -0.527 0.000 1.067 82 T CB 2.161 70.893 68.868 -0.227 0.000 1.235 82 T HN -0.076 nan 8.240 nan 0.000 0.479 83 P HA 0.094 nan 4.420 nan 0.000 0.222 83 P C 0.368 177.536 177.300 -0.221 0.000 1.153 83 P CA 0.825 63.614 63.100 -0.519 0.000 0.798 83 P CB 0.373 31.724 31.700 -0.582 0.000 0.796 84 T N -0.234 114.185 114.554 -0.224 0.000 3.105 84 T HA 0.351 4.698 4.350 -0.006 0.000 0.321 84 T C -3.075 171.570 174.700 -0.092 0.000 1.135 84 T CA -1.846 60.191 62.100 -0.106 0.000 1.053 84 T CB 1.788 70.619 68.868 -0.061 0.000 1.133 84 T HN -0.236 nan 8.240 nan 0.000 0.463 85 P HA 0.222 nan 4.420 nan 0.000 0.238 85 P C -0.119 177.178 177.300 -0.005 0.000 1.714 85 P CA -0.149 62.937 63.100 -0.025 0.000 0.908 85 P CB -0.656 31.045 31.700 0.001 0.000 1.893 86 M N 0.832 120.424 119.600 -0.014 0.000 2.250 86 M HA 0.293 4.770 4.480 -0.006 0.000 0.344 86 M C 2.100 178.428 176.300 0.046 0.000 1.150 86 M CA -0.417 54.891 55.300 0.013 0.000 1.147 86 M CB 1.219 33.822 32.600 0.005 0.000 1.498 86 M HN 0.006 nan 8.290 nan 0.000 0.461 87 M N 1.136 120.786 119.600 0.083 0.000 2.296 87 M HA -0.034 4.443 4.480 -0.006 0.000 0.265 87 M C 1.512 178.007 176.300 0.326 0.000 1.064 87 M CA 1.763 57.175 55.300 0.187 0.000 1.109 87 M CB -0.482 32.195 32.600 0.129 0.000 1.396 87 M HN 0.732 nan 8.290 nan 0.000 0.430 88 I N 1.264 121.949 120.570 0.192 0.000 2.916 88 I HA -0.121 4.046 4.170 -0.006 0.000 0.267 88 I C 1.121 177.217 176.117 -0.036 0.000 1.263 88 I CA 0.824 62.180 61.300 0.094 0.000 1.471 88 I CB 0.143 38.162 38.000 0.031 0.000 1.089 88 I HN 0.381 nan 8.210 nan 0.000 0.468 89 L N 0.197 121.433 121.223 0.021 0.000 2.769 89 L HA 0.317 4.654 4.340 -0.006 0.000 0.240 89 L C 0.014 176.903 176.870 0.032 0.000 1.163 89 L CA -0.123 54.705 54.840 -0.021 0.000 0.962 89 L CB -0.134 41.855 42.059 -0.116 0.000 1.258 89 L HN 0.134 nan 8.230 nan 0.000 0.513 90 M N -0.973 118.709 119.600 0.137 0.000 2.644 90 M HA 0.420 4.896 4.480 -0.006 0.000 0.304 90 M C -1.151 175.294 176.300 0.242 0.000 1.215 90 M CA -0.697 54.707 55.300 0.174 0.000 0.871 90 M CB 2.477 35.185 32.600 0.181 0.000 1.740 90 M HN -0.165 nan 8.290 nan 0.000 0.464 91 D N 1.082 121.595 120.400 0.188 0.000 2.440 91 D HA 0.519 5.156 4.640 -0.006 0.000 0.258 91 D C -2.426 173.966 176.300 0.152 0.000 1.092 91 D CA -1.353 52.743 54.000 0.159 0.000 1.016 91 D CB 0.596 41.480 40.800 0.141 0.000 1.141 91 D HN 0.163 nan 8.370 nan 0.000 0.552 92 P HA 0.104 nan 4.420 nan 0.000 0.269 92 P C -1.658 175.688 177.300 0.076 0.000 1.215 92 P CA -0.640 62.519 63.100 0.098 0.000 0.780 92 P CB 0.162 31.901 31.700 0.067 0.000 0.898 93 P HA -0.014 nan 4.420 nan 0.000 0.235 93 P C 0.458 177.784 177.300 0.043 0.000 1.177 93 P CA 0.903 64.030 63.100 0.046 0.000 0.785 93 P CB 0.241 31.958 31.700 0.028 0.000 0.885 94 D N -0.753 119.682 120.400 0.057 0.000 2.144 94 D HA -0.186 4.450 4.640 -0.006 0.000 0.199 94 D C 1.921 178.243 176.300 0.038 0.000 0.984 94 D CA 1.020 55.046 54.000 0.042 0.000 0.834 94 D CB -0.809 40.021 40.800 0.051 0.000 0.955 94 D HN 0.352 nan 8.370 nan 0.000 0.465 95 H N 0.858 119.937 119.070 0.015 0.000 2.319 95 H HA -0.104 4.449 4.556 -0.006 0.000 0.299 95 H C 1.452 176.759 175.328 -0.034 0.000 1.092 95 H CA 2.032 58.079 56.048 -0.002 0.000 1.302 95 H CB 0.105 29.851 29.762 -0.027 0.000 1.373 95 H HN 0.045 nan 8.280 nan 0.000 0.497 96 T N 1.143 115.649 114.554 -0.079 0.000 2.684 96 T HA -0.194 4.152 4.350 -0.006 0.000 0.267 96 T C 2.152 176.763 174.700 -0.148 0.000 1.036 96 T CA 1.717 63.751 62.100 -0.110 0.000 1.148 96 T CB -0.272 68.594 68.868 -0.004 0.000 0.863 96 T HN 0.388 nan 8.240 nan 0.000 0.436 97 R N 0.741 121.184 120.500 -0.094 0.000 2.070 97 R HA -0.009 4.328 4.340 -0.006 0.000 0.233 97 R C 2.432 178.674 176.300 -0.095 0.000 1.137 97 R CA 1.297 57.354 56.100 -0.071 0.000 0.945 97 R CB -0.472 29.805 30.300 -0.037 0.000 0.845 97 R HN 0.357 nan 8.270 nan 0.000 0.430 98 L N 0.235 121.385 121.223 -0.122 0.000 2.093 98 L HA -0.103 4.233 4.340 -0.006 0.000 0.208 98 L C 2.804 179.584 176.870 -0.150 0.000 1.085 98 L CA 1.136 55.911 54.840 -0.108 0.000 0.755 98 L CB -0.360 41.651 42.059 -0.081 0.000 0.904 98 L HN 0.177 nan 8.230 nan 0.000 0.435 99 R N 1.029 121.354 120.500 -0.292 0.000 2.075 99 R HA -0.185 4.151 4.340 -0.006 0.000 0.232 99 R C 2.212 178.426 176.300 -0.143 0.000 1.126 99 R CA 1.721 57.655 56.100 -0.276 0.000 0.963 99 R CB -0.377 29.616 30.300 -0.512 0.000 0.858 99 R HN 0.194 nan 8.270 nan 0.000 0.435 100 K N 0.047 120.370 120.400 -0.128 0.000 2.063 100 K HA -0.155 4.161 4.320 -0.006 0.000 0.208 100 K C 2.062 178.642 176.600 -0.033 0.000 1.048 100 K CA 1.708 57.956 56.287 -0.064 0.000 0.928 100 K CB -0.318 32.149 32.500 -0.056 0.000 0.713 100 K HN 0.331 nan 8.250 nan 0.000 0.442 101 L N 0.507 121.707 121.223 -0.037 0.000 2.005 101 L HA -0.142 4.195 4.340 -0.006 0.000 0.207 101 L C 2.285 179.168 176.870 0.021 0.000 1.072 101 L CA 1.295 56.130 54.840 -0.010 0.000 0.744 101 L CB -0.316 41.735 42.059 -0.015 0.000 0.895 101 L HN 0.129 nan 8.230 nan 0.000 0.433 102 V N 0.079 120.006 119.914 0.023 0.000 2.667 102 V HA -0.109 4.007 4.120 -0.006 0.000 0.252 102 V C 2.368 178.568 176.094 0.176 0.000 1.065 102 V CA 1.608 63.966 62.300 0.097 0.000 1.083 102 V CB -0.364 31.502 31.823 0.072 0.000 0.692 102 V HN 0.658 nan 8.190 nan 0.000 0.468 103 G N -0.141 108.706 108.800 0.078 0.000 2.462 103 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.220 103 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.220 103 G C 1.610 176.593 174.900 0.138 0.000 1.121 103 G CA 0.370 45.529 45.100 0.097 0.000 0.758 103 G HN 0.418 nan 8.290 nan 0.000 0.559 104 R N 0.643 121.199 120.500 0.094 0.000 2.241 104 R HA 0.016 4.353 4.340 -0.006 0.000 0.224 104 R C 2.067 178.403 176.300 0.060 0.000 1.101 104 R CA 0.973 57.110 56.100 0.062 0.000 0.995 104 R CB -0.284 30.035 30.300 0.033 0.000 0.870 104 R HN 0.325 nan 8.270 nan 0.000 0.463 105 S N -0.419 115.342 115.700 0.102 0.000 2.556 105 S HA 0.160 4.627 4.470 -0.006 0.000 0.216 105 S C 0.259 174.753 174.600 -0.175 0.000 0.970 105 S CA -0.010 58.174 58.200 -0.027 0.000 0.912 105 S CB 0.211 63.378 63.200 -0.054 0.000 0.790 105 S HN 0.132 nan 8.310 nan 0.000 0.504 106 F N 2.644 122.588 119.950 -0.011 0.000 2.881 106 F HA 0.218 4.742 4.527 -0.006 0.000 0.343 106 F C 1.145 176.941 175.800 -0.007 0.000 1.233 106 F CA -0.811 57.183 58.000 -0.010 0.000 1.262 106 F CB -0.240 38.753 39.000 -0.012 0.000 0.980 106 F HN -0.015 nan 8.300 nan 0.000 0.506 107 T N -3.118 111.492 114.554 0.093 0.000 2.856 107 T HA 0.126 4.473 4.350 -0.006 0.000 0.306 107 T C 1.514 176.242 174.700 0.046 0.000 1.062 107 T CA -0.513 61.623 62.100 0.060 0.000 1.083 107 T CB 1.432 70.316 68.868 0.027 0.000 0.984 107 T HN -0.007 nan 8.240 nan 0.000 0.542 108 V N 2.167 122.106 119.914 0.041 0.000 2.282 108 V HA -0.212 3.904 4.120 -0.006 0.000 0.249 108 V C 2.983 179.089 176.094 0.020 0.000 1.057 108 V CA 2.491 64.812 62.300 0.035 0.000 1.032 108 V CB -1.119 30.722 31.823 0.031 0.000 0.645 108 V HN 1.013 nan 8.190 nan 0.000 0.447 109 R N 0.034 120.541 120.500 0.011 0.000 2.091 109 R HA -0.200 4.137 4.340 -0.006 0.000 0.238 109 R C 2.459 178.753 176.300 -0.010 0.000 1.136 109 R CA 1.620 57.720 56.100 0.001 0.000 0.959 109 R CB -0.223 30.076 30.300 -0.001 0.000 0.856 109 R HN 0.340 nan 8.270 nan 0.000 0.437 110 R N 0.103 120.591 120.500 -0.020 0.000 2.066 110 R HA -0.032 4.304 4.340 -0.006 0.000 0.232 110 R C 2.247 178.517 176.300 -0.051 0.000 1.131 110 R CA 1.286 57.356 56.100 -0.049 0.000 0.955 110 R CB -0.612 29.636 30.300 -0.087 0.000 0.851 110 R HN 0.346 nan 8.270 nan 0.000 0.432 111 M N 1.154 120.736 119.600 -0.030 0.000 2.175 111 M HA -0.069 4.408 4.480 -0.006 0.000 0.264 111 M C 1.523 177.820 176.300 -0.004 0.000 1.063 111 M CA 1.215 56.505 55.300 -0.017 0.000 1.119 111 M CB -1.044 31.574 32.600 0.030 0.000 1.377 111 M HN 0.061 nan 8.290 nan 0.000 0.415 112 N N 1.166 119.868 118.700 0.004 0.000 2.244 112 N HA -0.158 4.578 4.740 -0.006 0.000 0.183 112 N C 1.368 176.878 175.510 0.000 0.000 1.016 112 N CA 1.189 54.244 53.050 0.008 0.000 0.866 112 N CB -0.308 38.187 38.487 0.013 0.000 0.980 112 N HN 0.602 nan 8.380 nan 0.000 0.430 113 E N 0.573 120.768 120.200 -0.009 0.000 2.516 113 E HA -0.057 4.290 4.350 -0.006 0.000 0.199 113 E C 1.445 178.035 176.600 -0.016 0.000 1.069 113 E CA 0.290 56.683 56.400 -0.012 0.000 0.876 113 E CB -0.290 29.400 29.700 -0.016 0.000 0.843 113 E HN 0.362 nan 8.360 nan 0.000 0.530 114 L N 0.892 122.105 121.223 -0.018 0.000 2.478 114 L HA -0.027 4.309 4.340 -0.006 0.000 0.223 114 L C 2.532 179.398 176.870 -0.007 0.000 1.140 114 L CA 0.668 55.497 54.840 -0.019 0.000 0.842 114 L CB -0.294 41.750 42.059 -0.026 0.000 0.953 114 L HN 0.215 nan 8.230 nan 0.000 0.452 115 E N 1.130 121.331 120.200 0.001 0.000 2.058 115 E HA -0.223 4.124 4.350 -0.006 0.000 0.194 115 E C -0.570 176.035 176.600 0.009 0.000 0.997 115 E CA 1.478 57.884 56.400 0.009 0.000 0.801 115 E CB -0.490 29.220 29.700 0.016 0.000 0.746 115 E HN 0.278 nan 8.360 nan 0.000 0.450 116 P HA -0.187 nan 4.420 nan 0.000 0.216 116 P C 1.089 178.392 177.300 0.004 0.000 1.153 116 P CA 1.574 64.678 63.100 0.006 0.000 0.858 116 P CB -0.059 31.643 31.700 0.003 0.000 0.789 117 R N 0.177 120.676 120.500 -0.002 0.000 2.066 117 R HA -0.036 4.300 4.340 -0.006 0.000 0.232 117 R C 2.203 178.499 176.300 -0.007 0.000 1.131 117 R CA 1.472 57.568 56.100 -0.006 0.000 0.955 117 R CB -1.570 28.722 30.300 -0.013 0.000 0.851 117 R HN 0.122 nan 8.270 nan 0.000 0.432 118 I N 0.118 120.683 120.570 -0.008 0.000 2.208 118 I HA -0.308 3.859 4.170 -0.006 0.000 0.245 118 I C 1.771 177.887 176.117 -0.001 0.000 1.097 118 I CA 1.959 63.252 61.300 -0.012 0.000 1.363 118 I CB -0.604 37.392 38.000 -0.008 0.000 1.051 118 I HN 0.254 nan 8.210 nan 0.000 0.413 119 T N 0.381 114.942 114.554 0.013 0.000 2.746 119 T HA -0.178 4.169 4.350 -0.006 0.000 0.267 119 T C 1.674 176.390 174.700 0.027 0.000 1.039 119 T CA 1.503 63.619 62.100 0.027 0.000 1.142 119 T CB -0.357 68.529 68.868 0.030 0.000 0.866 119 T HN 0.469 nan 8.240 nan 0.000 0.444 120 E N 0.937 121.147 120.200 0.017 0.000 2.058 120 E HA -0.101 4.246 4.350 -0.006 0.000 0.194 120 E C 2.175 178.785 176.600 0.017 0.000 0.997 120 E CA 1.094 57.504 56.400 0.017 0.000 0.801 120 E CB -0.451 29.254 29.700 0.009 0.000 0.746 120 E HN 0.461 nan 8.360 nan 0.000 0.450 121 I N 1.391 121.964 120.570 0.004 0.000 2.163 121 I HA -0.305 3.861 4.170 -0.006 0.000 0.243 121 I C 2.606 178.728 176.117 0.008 0.000 1.085 121 I CA 1.161 62.457 61.300 -0.007 0.000 1.347 121 I CB -0.362 37.617 38.000 -0.035 0.000 1.044 121 I HN 0.110 nan 8.210 nan 0.000 0.408 122 A N 0.390 123.218 122.820 0.014 0.000 1.877 122 A HA -0.252 4.065 4.320 -0.006 0.000 0.216 122 A C 1.992 179.674 177.584 0.163 0.000 1.186 122 A CA 2.177 54.259 52.037 0.076 0.000 0.620 122 A CB -0.698 18.352 19.000 0.083 0.000 0.822 122 A HN 0.337 nan 8.150 nan 0.000 0.443 123 D N -0.381 120.079 120.400 0.099 0.000 2.123 123 D HA -0.084 4.553 4.640 -0.006 0.000 0.196 123 D C 2.075 178.416 176.300 0.067 0.000 0.992 123 D CA 1.495 55.542 54.000 0.079 0.000 0.833 123 D CB -0.679 40.151 40.800 0.051 0.000 0.954 123 D HN 0.429 nan 8.370 nan 0.000 0.455 124 G N 0.536 109.370 108.800 0.057 0.000 2.421 124 G HA2 -0.199 3.758 3.960 -0.006 0.000 0.216 124 G HA3 -0.199 3.758 3.960 -0.006 0.000 0.216 124 G C 1.798 176.736 174.900 0.062 0.000 1.171 124 G CA 0.405 45.532 45.100 0.045 0.000 0.775 124 G HN 0.257 nan 8.290 nan 0.000 0.543 125 L N -0.061 121.221 121.223 0.098 0.000 2.012 125 L HA -0.085 4.252 4.340 -0.006 0.000 0.210 125 L C 2.949 179.902 176.870 0.138 0.000 1.073 125 L CA 0.780 55.709 54.840 0.148 0.000 0.748 125 L CB -0.470 41.731 42.059 0.237 0.000 0.891 125 L HN 0.179 nan 8.230 nan 0.000 0.431 126 L N -0.503 120.803 121.223 0.137 0.000 2.012 126 L HA -0.238 4.099 4.340 -0.006 0.000 0.210 126 L C 2.863 179.727 176.870 -0.009 0.000 1.073 126 L CA 1.297 56.141 54.840 0.006 0.000 0.748 126 L CB -0.761 41.295 42.059 -0.006 0.000 0.891 126 L HN 0.272 nan 8.230 nan 0.000 0.431 127 A N 0.088 122.917 122.820 0.014 0.000 1.978 127 A HA -0.139 4.178 4.320 -0.006 0.000 0.220 127 A C 2.281 179.866 177.584 0.002 0.000 1.170 127 A CA 1.725 53.764 52.037 0.004 0.000 0.636 127 A CB -1.101 17.906 19.000 0.012 0.000 0.810 127 A HN 0.473 nan 8.150 nan 0.000 0.448 128 G N -1.076 107.732 108.800 0.013 0.000 2.744 128 G HA2 0.303 4.259 3.960 -0.006 0.000 0.211 128 G HA3 0.303 4.259 3.960 -0.006 0.000 0.211 128 G C 0.512 175.412 174.900 -0.000 0.000 1.143 128 G CA -0.145 44.961 45.100 0.010 0.000 0.788 128 G HN 0.401 nan 8.290 nan 0.000 0.534 129 L N 1.975 123.190 121.223 -0.014 0.000 2.350 129 L HA 0.333 4.670 4.340 -0.006 0.000 0.275 129 L C -1.678 175.168 176.870 -0.040 0.000 1.099 129 L CA -1.961 52.859 54.840 -0.032 0.000 0.808 129 L CB 1.366 43.385 42.059 -0.067 0.000 1.149 129 L HN -0.027 nan 8.230 nan 0.000 0.442 130 P HA 0.135 nan 4.420 nan 0.000 0.274 130 P C 0.171 177.444 177.300 -0.045 0.000 1.237 130 P CA -0.411 62.668 63.100 -0.035 0.000 0.793 130 P CB 1.100 32.782 31.700 -0.030 0.000 0.977 131 T N 0.717 115.247 114.554 -0.039 0.000 2.737 131 T HA -0.112 4.234 4.350 -0.006 0.000 0.265 131 T C 0.547 175.221 174.700 -0.043 0.000 1.038 131 T CA 2.151 64.225 62.100 -0.043 0.000 1.144 131 T CB -0.398 68.450 68.868 -0.034 0.000 0.866 131 T HN 0.634 nan 8.240 nan 0.000 0.434 132 D N -0.737 119.642 120.400 -0.035 0.000 2.486 132 D HA 0.251 4.888 4.640 -0.006 0.000 0.243 132 D C 1.011 177.293 176.300 -0.031 0.000 1.146 132 D CA -0.259 53.720 54.000 -0.034 0.000 0.821 132 D CB -0.613 40.170 40.800 -0.029 0.000 1.201 132 D HN 0.360 nan 8.370 nan 0.000 0.525 133 G N 1.679 110.462 108.800 -0.028 0.000 2.732 133 G HA2 0.340 4.297 3.960 -0.006 0.000 0.244 133 G HA3 0.340 4.297 3.960 -0.006 0.000 0.244 133 G C -1.973 172.910 174.900 -0.030 0.000 1.226 133 G CA -0.850 44.235 45.100 -0.026 0.000 0.860 133 G HN -0.003 nan 8.290 nan 0.000 0.583 134 P HA 0.185 nan 4.420 nan 0.000 0.265 134 P C -0.716 176.565 177.300 -0.031 0.000 1.193 134 P CA -0.007 63.075 63.100 -0.029 0.000 0.765 134 P CB 1.161 32.846 31.700 -0.026 0.000 0.823 135 V N 3.283 123.176 119.914 -0.035 0.000 2.577 135 V HA 0.151 4.268 4.120 -0.006 0.000 0.303 135 V C -0.103 175.972 176.094 -0.032 0.000 1.042 135 V CA -0.529 61.751 62.300 -0.033 0.000 0.872 135 V CB 1.837 33.633 31.823 -0.045 0.000 0.998 135 V HN 0.501 nan 8.190 nan 0.000 0.423 136 D N 3.809 124.195 120.400 -0.024 0.000 2.374 136 D HA 0.146 4.782 4.640 -0.006 0.000 0.240 136 D C 0.696 176.997 176.300 0.002 0.000 1.229 136 D CA -0.247 53.740 54.000 -0.022 0.000 0.895 136 D CB 1.442 42.222 40.800 -0.032 0.000 1.046 136 D HN 0.372 nan 8.370 nan 0.000 0.498 137 L N 4.558 125.782 121.223 0.003 0.000 2.275 137 L HA -0.101 4.235 4.340 -0.006 0.000 0.215 137 L C 1.754 178.683 176.870 0.099 0.000 1.119 137 L CA 1.189 56.055 54.840 0.044 0.000 0.790 137 L CB -0.265 41.799 42.059 0.008 0.000 0.919 137 L HN 0.495 nan 8.230 nan 0.000 0.443 138 M N -0.742 118.891 119.600 0.055 0.000 2.139 138 M HA -0.201 4.276 4.480 -0.006 0.000 0.260 138 M C 2.391 178.751 176.300 0.101 0.000 1.078 138 M CA 1.698 57.041 55.300 0.071 0.000 1.106 138 M CB -1.537 31.070 32.600 0.011 0.000 1.275 138 M HN 0.220 nan 8.290 nan 0.000 0.425 139 R N 0.534 121.047 120.500 0.022 0.000 2.127 139 R HA -0.154 4.182 4.340 -0.006 0.000 0.238 139 R C 1.593 177.953 176.300 0.100 0.000 1.134 139 R CA 1.618 57.719 56.100 0.001 0.000 0.975 139 R CB -0.006 30.241 30.300 -0.088 0.000 0.865 139 R HN 0.534 nan 8.270 nan 0.000 0.447 140 E N -2.055 118.204 120.200 0.098 0.000 2.474 140 E HA -0.073 4.273 4.350 -0.006 0.000 0.194 140 E C 0.372 177.095 176.600 0.205 0.000 1.041 140 E CA 0.536 57.007 56.400 0.118 0.000 0.874 140 E CB 0.425 30.169 29.700 0.073 0.000 0.914 140 E HN 0.416 nan 8.360 nan 0.000 0.498 141 Y N -0.876 119.453 120.300 0.049 0.000 3.299 141 Y HA 0.268 4.815 4.550 -0.006 0.000 0.195 141 Y C 2.004 177.934 175.900 0.050 0.000 0.972 141 Y CA 0.647 58.767 58.100 0.033 0.000 1.633 141 Y CB -0.221 38.242 38.460 0.005 0.000 1.465 141 Y HN -0.050 nan 8.280 nan 0.000 0.367 142 A N 0.591 123.484 122.820 0.123 0.000 1.908 142 A HA -0.210 4.107 4.320 -0.006 0.000 0.218 142 A C 1.946 179.550 177.584 0.033 0.000 1.181 142 A CA 1.967 54.032 52.037 0.047 0.000 0.627 142 A CB -1.328 17.751 19.000 0.132 0.000 0.818 142 A HN 0.647 nan 8.150 nan 0.000 0.445 143 F N 0.324 120.251 119.950 -0.039 0.000 2.206 143 F HA -0.132 4.391 4.527 -0.006 0.000 0.298 143 F C 2.498 178.247 175.800 -0.086 0.000 1.090 143 F CA 1.851 59.825 58.000 -0.044 0.000 1.323 143 F CB -0.101 38.888 39.000 -0.018 0.000 1.028 143 F HN 0.182 nan 8.300 nan 0.000 0.492 144 Q N 0.649 120.415 119.800 -0.057 0.000 2.079 144 Q HA -0.143 4.194 4.340 -0.006 0.000 0.200 144 Q C 2.488 178.345 176.000 -0.238 0.000 0.974 144 Q CA 1.900 57.621 55.803 -0.136 0.000 0.840 144 Q CB -0.623 28.103 28.738 -0.021 0.000 0.898 144 Q HN 0.510 nan 8.270 nan 0.000 0.430 145 I N 1.504 121.914 120.570 -0.267 0.000 2.069 145 I HA -0.268 3.898 4.170 -0.006 0.000 0.237 145 I C -0.624 175.362 176.117 -0.220 0.000 1.053 145 I CA 1.508 62.658 61.300 -0.250 0.000 1.311 145 I CB -1.759 36.056 38.000 -0.309 0.000 1.030 145 I HN 0.151 nan 8.210 nan 0.000 0.398 146 P HA -0.094 nan 4.420 nan 0.000 0.218 146 P C 1.966 179.088 177.300 -0.297 0.000 1.149 146 P CA 1.202 64.175 63.100 -0.211 0.000 0.817 146 P CB -0.052 31.537 31.700 -0.186 0.000 0.785 147 V N 0.197 119.825 119.914 -0.477 0.000 2.307 147 V HA -0.238 3.878 4.120 -0.006 0.000 0.245 147 V C 2.694 178.619 176.094 -0.282 0.000 1.045 147 V CA 1.780 63.729 62.300 -0.584 0.000 1.024 147 V CB -1.242 30.036 31.823 -0.909 0.000 0.651 147 V HN 0.144 nan 8.190 nan 0.000 0.449 148 Q N -0.522 119.154 119.800 -0.207 0.000 2.084 148 Q HA -0.176 4.160 4.340 -0.006 0.000 0.202 148 Q C 2.344 178.297 176.000 -0.078 0.000 0.978 148 Q CA 1.841 57.582 55.803 -0.103 0.000 0.844 148 Q CB -0.374 28.314 28.738 -0.084 0.000 0.898 148 Q HN 0.546 nan 8.270 nan 0.000 0.426 149 V N 0.805 120.660 119.914 -0.097 0.000 2.295 149 V HA -0.253 3.864 4.120 -0.006 0.000 0.246 149 V C 2.155 178.218 176.094 -0.052 0.000 1.049 149 V CA 1.551 63.811 62.300 -0.067 0.000 1.024 149 V CB -0.410 31.375 31.823 -0.063 0.000 0.648 149 V HN 0.288 nan 8.190 nan 0.000 0.447 150 I N -0.626 119.903 120.570 -0.068 0.000 2.315 150 I HA -0.192 3.974 4.170 -0.006 0.000 0.248 150 I C 2.373 178.484 176.117 -0.010 0.000 1.117 150 I CA 1.387 62.670 61.300 -0.028 0.000 1.404 150 I CB -0.371 37.615 38.000 -0.023 0.000 1.071 150 I HN 0.314 nan 8.210 nan 0.000 0.419 151 C N 0.460 119.759 119.300 -0.002 0.000 2.429 151 C HA -0.155 4.301 4.460 -0.006 0.000 0.277 151 C C 2.594 177.601 174.990 0.028 0.000 1.262 151 C CA 1.113 60.160 59.018 0.049 0.000 1.733 151 C CB -1.170 26.636 27.740 0.110 0.000 2.010 151 C HN 0.524 nan 8.230 nan 0.000 0.483 152 E N 0.184 120.387 120.200 0.004 0.000 2.072 152 E HA -0.185 4.162 4.350 -0.006 0.000 0.190 152 E C 2.013 178.601 176.600 -0.020 0.000 0.982 152 E CA 0.816 57.213 56.400 -0.006 0.000 0.803 152 E CB -0.313 29.378 29.700 -0.015 0.000 0.755 152 E HN 0.466 nan 8.360 nan 0.000 0.453 153 L N 1.020 122.224 121.223 -0.033 0.000 2.012 153 L HA -0.182 4.155 4.340 -0.006 0.000 0.210 153 L C 2.044 178.887 176.870 -0.046 0.000 1.073 153 L CA 1.635 56.440 54.840 -0.057 0.000 0.748 153 L CB -0.163 41.855 42.059 -0.069 0.000 0.891 153 L HN 0.106 nan 8.230 nan 0.000 0.431 154 L N -1.221 119.991 121.223 -0.018 0.000 2.209 154 L HA 0.222 4.559 4.340 -0.006 0.000 0.207 154 L C 1.260 178.126 176.870 -0.006 0.000 1.094 154 L CA 0.608 55.442 54.840 -0.010 0.000 0.790 154 L CB -0.564 41.493 42.059 -0.003 0.000 0.932 154 L HN 0.502 nan 8.230 nan 0.000 0.447 155 G N 1.253 110.056 108.800 0.005 0.000 2.356 155 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.233 155 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.233 155 G C -0.319 174.609 174.900 0.047 0.000 1.105 155 G CA -0.530 44.582 45.100 0.020 0.000 0.861 155 G HN 0.121 nan 8.290 nan 0.000 0.493 156 L N 0.506 121.772 121.223 0.071 0.000 2.276 156 L HA 0.420 4.757 4.340 -0.006 0.000 0.286 156 L C -1.740 175.270 176.870 0.232 0.000 1.061 156 L CA -2.173 52.755 54.840 0.146 0.000 0.807 156 L CB 1.186 43.282 42.059 0.062 0.000 1.177 156 L HN -0.050 nan 8.230 nan 0.000 0.429 157 P HA 0.008 nan 4.420 nan 0.000 0.263 157 P C 0.408 177.847 177.300 0.232 0.000 1.195 157 P CA 0.031 63.271 63.100 0.233 0.000 0.762 157 P CB 1.120 32.969 31.700 0.248 0.000 0.799 158 A N 5.096 127.997 122.820 0.136 0.000 1.917 158 A HA -0.241 4.076 4.320 -0.006 0.000 0.219 158 A C 1.863 179.456 177.584 0.014 0.000 1.182 158 A CA 1.744 53.826 52.037 0.075 0.000 0.633 158 A CB -0.864 18.163 19.000 0.044 0.000 0.819 158 A HN 0.665 nan 8.150 nan 0.000 0.448 159 E N -0.172 120.045 120.200 0.029 0.000 2.338 159 E HA -0.184 4.163 4.350 -0.006 0.000 0.197 159 E C 0.067 176.629 176.600 -0.063 0.000 1.007 159 E CA 1.313 57.708 56.400 -0.009 0.000 0.849 159 E CB -0.419 29.294 29.700 0.022 0.000 0.774 159 E HN 0.581 nan 8.360 nan 0.000 0.506 160 D N 0.851 121.217 120.400 -0.057 0.000 2.349 160 D HA 0.089 4.726 4.640 -0.006 0.000 0.214 160 D C 1.629 177.417 176.300 -0.852 0.000 1.063 160 D CA -0.097 53.766 54.000 -0.228 0.000 0.847 160 D CB -0.003 40.858 40.800 0.102 0.000 0.933 160 D HN 0.191 nan 8.370 nan 0.000 0.513 161 R N 0.727 120.761 120.500 -0.778 0.000 2.105 161 R HA -0.138 4.199 4.340 -0.006 0.000 0.239 161 R C 1.175 176.958 176.300 -0.862 0.000 1.135 161 R CA 1.483 56.934 56.100 -1.082 0.000 0.967 161 R CB -0.070 30.018 30.300 -0.353 0.000 0.861 161 R HN 0.189 nan 8.270 nan 0.000 0.442 162 D N 0.172 120.245 120.400 -0.545 0.000 2.178 162 D HA -0.132 4.504 4.640 -0.006 0.000 0.202 162 D C 1.298 177.255 176.300 -0.572 0.000 0.974 162 D CA 1.065 54.817 54.000 -0.413 0.000 0.841 162 D CB -0.131 40.504 40.800 -0.275 0.000 0.953 162 D HN 0.171 nan 8.370 nan 0.000 0.478 163 D N 0.420 120.363 120.400 -0.761 0.000 2.077 163 D HA -0.111 4.526 4.640 -0.006 0.000 0.196 163 D C 2.010 177.344 176.300 -1.609 0.000 0.986 163 D CA 0.865 54.197 54.000 -1.114 0.000 0.829 163 D CB -0.389 39.825 40.800 -0.977 0.000 0.983 163 D HN 0.381 nan 8.370 nan 0.000 0.453 164 F N 1.522 120.826 119.950 -1.076 0.000 2.456 164 F HA 0.050 4.573 4.527 -0.006 0.000 0.298 164 F C 2.309 177.844 175.800 -0.443 0.000 1.104 164 F CA 0.801 58.381 58.000 -0.699 0.000 1.435 164 F CB -1.212 37.572 39.000 -0.359 0.000 1.078 164 F HN -0.116 nan 8.300 nan 0.000 0.546 165 S N 1.085 116.632 115.700 -0.255 0.000 2.383 165 S HA -0.045 4.422 4.470 -0.006 0.000 0.227 165 S C 2.197 176.759 174.600 -0.064 0.000 1.026 165 S CA 0.709 58.909 58.200 -0.000 0.000 0.981 165 S CB -1.084 62.315 63.200 0.331 0.000 0.818 165 S HN 0.495 nan 8.310 nan 0.000 0.472 166 A N 1.048 123.716 122.820 -0.253 0.000 1.930 166 A HA 0.047 4.364 4.320 -0.006 0.000 0.217 166 A C 2.022 179.596 177.584 -0.017 0.000 1.175 166 A CA 1.160 53.085 52.037 -0.186 0.000 0.627 166 A CB -1.003 17.826 19.000 -0.284 0.000 0.815 166 A HN 0.745 nan 8.150 nan 0.000 0.443 167 W N -0.131 121.163 121.300 -0.010 0.000 2.407 167 W HA -0.048 4.609 4.660 -0.006 0.000 0.305 167 W C 2.920 179.440 176.519 0.002 0.000 1.196 167 W CA 0.743 58.089 57.345 0.002 0.000 1.311 167 W CB -1.513 27.956 29.460 0.014 0.000 1.135 167 W HN 0.424 nan 8.180 nan 0.000 0.514 168 S N 0.909 116.728 115.700 0.198 0.000 2.365 168 S HA -0.215 4.252 4.470 -0.006 0.000 0.225 168 S C 2.202 176.871 174.600 0.116 0.000 1.039 168 S CA 2.827 61.087 58.200 0.101 0.000 1.033 168 S CB -0.648 62.514 63.200 -0.063 0.000 0.887 168 S HN 0.250 nan 8.310 nan 0.000 0.447 169 S N 0.608 116.374 115.700 0.109 0.000 2.383 169 S HA -0.024 4.443 4.470 -0.006 0.000 0.227 169 S C 1.844 176.490 174.600 0.077 0.000 1.026 169 S CA 1.200 59.456 58.200 0.095 0.000 0.981 169 S CB -0.895 62.338 63.200 0.056 0.000 0.818 169 S HN 0.366 nan 8.310 nan 0.000 0.472 170 V N 2.170 122.136 119.914 0.086 0.000 2.490 170 V HA -0.102 4.015 4.120 -0.006 0.000 0.250 170 V C 2.401 178.540 176.094 0.074 0.000 1.061 170 V CA 1.618 63.965 62.300 0.078 0.000 1.064 170 V CB -0.835 31.050 31.823 0.104 0.000 0.670 170 V HN 0.488 nan 8.190 nan 0.000 0.461 171 L N 0.189 121.465 121.223 0.088 0.000 2.291 171 L HA -0.056 4.280 4.340 -0.006 0.000 0.214 171 L C 2.101 179.015 176.870 0.072 0.000 1.120 171 L CA 1.116 56.002 54.840 0.076 0.000 0.799 171 L CB -0.361 41.745 42.059 0.080 0.000 0.925 171 L HN 0.465 nan 8.230 nan 0.000 0.446 172 V N -4.358 115.603 119.914 0.078 0.000 3.643 172 V HA 0.151 4.268 4.120 -0.006 0.000 0.280 172 V C 0.527 176.665 176.094 0.073 0.000 1.351 172 V CA -0.079 62.270 62.300 0.082 0.000 1.073 172 V CB -0.405 31.479 31.823 0.101 0.000 0.863 172 V HN 0.356 nan 8.190 nan 0.000 0.436 173 D N 0.755 121.185 120.400 0.050 0.000 2.595 173 D HA 0.154 4.791 4.640 -0.006 0.000 0.268 173 D C 0.624 176.932 176.300 0.013 0.000 1.181 173 D CA 0.085 54.095 54.000 0.017 0.000 1.085 173 D CB -0.022 40.768 40.800 -0.017 0.000 1.186 173 D HN 0.175 nan 8.370 nan 0.000 0.621 174 D N -0.954 119.430 120.400 -0.026 0.000 2.346 174 D HA -0.015 4.622 4.640 -0.006 0.000 0.248 174 D C -0.333 175.971 176.300 0.007 0.000 1.173 174 D CA -0.308 53.689 54.000 -0.004 0.000 0.878 174 D CB -0.727 40.053 40.800 -0.034 0.000 0.919 174 D HN 0.123 nan 8.370 nan 0.000 0.513 175 S N 1.819 117.527 115.700 0.013 0.000 2.563 175 S HA 0.142 4.609 4.470 -0.006 0.000 0.284 175 S C -2.161 172.456 174.600 0.029 0.000 1.331 175 S CA -0.717 57.496 58.200 0.021 0.000 1.047 175 S CB 0.464 63.682 63.200 0.030 0.000 0.859 175 S HN 0.233 nan 8.310 nan 0.000 0.514 176 P HA 0.070 nan 4.420 nan 0.000 0.266 176 P C 0.364 177.685 177.300 0.034 0.000 1.193 176 P CA -0.007 63.111 63.100 0.030 0.000 0.770 176 P CB 0.339 32.054 31.700 0.026 0.000 0.836 177 A N 2.869 125.712 122.820 0.037 0.000 1.948 177 A HA -0.239 4.077 4.320 -0.006 0.000 0.220 177 A C 1.774 179.381 177.584 0.039 0.000 1.177 177 A CA 1.958 54.022 52.037 0.044 0.000 0.636 177 A CB -1.103 17.927 19.000 0.050 0.000 0.815 177 A HN 0.485 nan 8.150 nan 0.000 0.449 178 D N 0.045 120.464 120.400 0.031 0.000 2.117 178 D HA -0.109 4.527 4.640 -0.006 0.000 0.197 178 D C 1.321 177.636 176.300 0.024 0.000 0.987 178 D CA 1.413 55.428 54.000 0.025 0.000 0.829 178 D CB -0.399 40.414 40.800 0.021 0.000 0.961 178 D HN 0.396 nan 8.370 nan 0.000 0.460 179 D N 0.421 120.838 120.400 0.029 0.000 2.144 179 D HA -0.082 4.554 4.640 -0.006 0.000 0.200 179 D C 1.962 178.284 176.300 0.037 0.000 0.978 179 D CA 0.794 54.814 54.000 0.034 0.000 0.833 179 D CB -0.006 40.817 40.800 0.038 0.000 0.961 179 D HN 0.226 nan 8.370 nan 0.000 0.470 180 K N 0.305 120.728 120.400 0.038 0.000 2.025 180 K HA -0.031 4.285 4.320 -0.006 0.000 0.207 180 K C 1.862 178.476 176.600 0.023 0.000 1.049 180 K CA 0.565 56.876 56.287 0.040 0.000 0.933 180 K CB -0.055 32.473 32.500 0.046 0.000 0.714 180 K HN 0.092 nan 8.250 nan 0.000 0.438 181 N N 1.045 119.757 118.700 0.020 0.000 2.104 181 N HA -0.172 4.564 4.740 -0.006 0.000 0.190 181 N C 1.819 177.315 175.510 -0.023 0.000 1.024 181 N CA 1.430 54.484 53.050 0.006 0.000 0.853 181 N CB -0.110 38.387 38.487 0.016 0.000 1.008 181 N HN 0.190 nan 8.380 nan 0.000 0.424 182 A N 1.164 123.972 122.820 -0.021 0.000 1.873 182 A HA 0.017 4.334 4.320 -0.006 0.000 0.215 182 A C 2.428 179.945 177.584 -0.111 0.000 1.186 182 A CA 1.859 53.866 52.037 -0.050 0.000 0.616 182 A CB -0.830 18.159 19.000 -0.018 0.000 0.823 182 A HN 0.333 nan 8.150 nan 0.000 0.442 183 A N -0.578 122.202 122.820 -0.066 0.000 1.883 183 A HA -0.209 4.108 4.320 -0.006 0.000 0.217 183 A C 2.319 179.803 177.584 -0.167 0.000 1.186 183 A CA 2.099 54.076 52.037 -0.100 0.000 0.624 183 A CB -0.597 18.455 19.000 0.087 0.000 0.822 183 A HN 0.620 nan 8.150 nan 0.000 0.444 184 M N -0.348 119.209 119.600 -0.071 0.000 2.108 184 M HA -0.118 4.359 4.480 -0.006 0.000 0.261 184 M C 2.058 178.308 176.300 -0.082 0.000 1.066 184 M CA 1.917 57.187 55.300 -0.049 0.000 1.107 184 M CB -0.447 32.141 32.600 -0.021 0.000 1.356 184 M HN 0.428 nan 8.290 nan 0.000 0.406 185 G N 0.415 109.144 108.800 -0.118 0.000 2.421 185 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.216 185 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.216 185 G C 1.497 176.285 174.900 -0.188 0.000 1.171 185 G CA 1.016 46.044 45.100 -0.119 0.000 0.775 185 G HN 0.464 nan 8.290 nan 0.000 0.543 186 K N -0.297 119.857 120.400 -0.411 0.000 2.147 186 K HA 0.149 4.465 4.320 -0.006 0.000 0.205 186 K C 2.434 178.525 176.600 -0.849 0.000 1.049 186 K CA 0.485 56.313 56.287 -0.764 0.000 0.936 186 K CB -0.214 31.459 32.500 -1.378 0.000 0.722 186 K HN 0.231 nan 8.250 nan 0.000 0.446 187 L N 0.326 121.200 121.223 -0.582 0.000 2.072 187 L HA -0.176 4.160 4.340 -0.006 0.000 0.205 187 L C 2.730 179.620 176.870 0.033 0.000 1.079 187 L CA 1.090 55.856 54.840 -0.123 0.000 0.752 187 L CB -0.365 41.729 42.059 0.058 0.000 0.906 187 L HN 0.422 nan 8.230 nan 0.000 0.436 188 H N -0.182 118.842 119.070 -0.077 0.000 2.321 188 H HA -0.155 4.398 4.556 -0.006 0.000 0.300 188 H C 1.882 177.196 175.328 -0.023 0.000 1.087 188 H CA 1.884 57.911 56.048 -0.035 0.000 1.319 188 H CB 0.011 29.743 29.762 -0.050 0.000 1.379 188 H HN 0.351 nan 8.280 nan 0.000 0.501 189 G N -0.437 108.400 108.800 0.061 0.000 2.418 189 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.217 189 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.217 189 G C 1.756 176.657 174.900 0.002 0.000 1.158 189 G CA 0.821 45.934 45.100 0.022 0.000 0.771 189 G HN 0.561 nan 8.290 nan 0.000 0.545 190 Y N 1.034 121.312 120.300 -0.037 0.000 2.145 190 Y HA -0.024 4.522 4.550 -0.005 0.000 0.286 190 Y C 2.494 178.421 175.900 0.045 0.000 1.145 190 Y CA 1.510 59.663 58.100 0.089 0.000 1.148 190 Y CB -0.206 38.445 38.460 0.319 0.000 0.981 190 Y HN 0.109 nan 8.280 nan 0.000 0.507 191 L N -1.180 120.047 121.223 0.007 0.000 2.156 191 L HA -0.144 4.193 4.340 -0.006 0.000 0.208 191 L C 2.768 179.516 176.870 -0.203 0.000 1.095 191 L CA 1.228 56.008 54.840 -0.099 0.000 0.770 191 L CB -0.704 41.356 42.059 0.003 0.000 0.914 191 L HN 0.181 nan 8.230 nan 0.000 0.439 192 S N -0.094 115.456 115.700 -0.251 0.000 2.356 192 S HA -0.203 4.263 4.470 -0.006 0.000 0.223 192 S C 1.604 176.104 174.600 -0.166 0.000 1.032 192 S CA 1.677 59.736 58.200 -0.235 0.000 1.005 192 S CB -0.144 62.882 63.200 -0.291 0.000 0.867 192 S HN 0.400 nan 8.310 nan 0.000 0.449 193 D N 1.254 121.553 120.400 -0.169 0.000 2.117 193 D HA -0.056 4.581 4.640 -0.006 0.000 0.197 193 D C 1.974 178.160 176.300 -0.189 0.000 0.987 193 D CA 0.627 54.538 54.000 -0.149 0.000 0.829 193 D CB -0.571 40.153 40.800 -0.127 0.000 0.961 193 D HN 0.306 nan 8.370 nan 0.000 0.460 194 L N 0.347 121.382 121.223 -0.313 0.000 2.012 194 L HA -0.193 4.143 4.340 -0.006 0.000 0.210 194 L C 2.317 179.097 176.870 -0.150 0.000 1.073 194 L CA 1.091 55.764 54.840 -0.278 0.000 0.748 194 L CB -0.218 41.611 42.059 -0.383 0.000 0.891 194 L HN 0.090 nan 8.230 nan 0.000 0.431 195 L N -0.711 120.431 121.223 -0.135 0.000 2.083 195 L HA -0.210 4.127 4.340 -0.006 0.000 0.209 195 L C 2.682 179.510 176.870 -0.069 0.000 1.083 195 L CA 0.919 55.707 54.840 -0.088 0.000 0.752 195 L CB -0.571 41.438 42.059 -0.083 0.000 0.899 195 L HN 0.257 nan 8.230 nan 0.000 0.433 196 E N 0.437 120.592 120.200 -0.074 0.000 2.058 196 E HA -0.223 4.123 4.350 -0.006 0.000 0.194 196 E C 2.294 178.867 176.600 -0.044 0.000 0.997 196 E CA 1.299 57.667 56.400 -0.053 0.000 0.801 196 E CB -0.238 29.432 29.700 -0.050 0.000 0.746 196 E HN 0.504 nan 8.360 nan 0.000 0.450 197 R N 0.749 121.217 120.500 -0.053 0.000 2.092 197 R HA -0.051 4.285 4.340 -0.006 0.000 0.231 197 R C 2.397 178.678 176.300 -0.030 0.000 1.119 197 R CA 0.991 57.068 56.100 -0.038 0.000 0.970 197 R CB -0.181 30.094 30.300 -0.041 0.000 0.864 197 R HN 0.123 nan 8.270 nan 0.000 0.440 198 K N 0.423 120.801 120.400 -0.037 0.000 2.097 198 K HA -0.155 4.162 4.320 -0.006 0.000 0.206 198 K C 2.159 178.746 176.600 -0.022 0.000 1.049 198 K CA 0.974 57.245 56.287 -0.027 0.000 0.933 198 K CB -0.135 32.347 32.500 -0.030 0.000 0.717 198 K HN 0.101 nan 8.250 nan 0.000 0.442 199 R N 0.785 121.270 120.500 -0.025 0.000 2.094 199 R HA -0.157 4.180 4.340 -0.006 0.000 0.239 199 R C 2.008 178.300 176.300 -0.015 0.000 1.137 199 R CA 2.250 58.338 56.100 -0.019 0.000 0.943 199 R CB -0.317 29.971 30.300 -0.020 0.000 0.850 199 R HN 0.142 nan 8.270 nan 0.000 0.433 200 T N 0.660 115.206 114.554 -0.015 0.000 2.777 200 T HA -0.144 4.203 4.350 -0.006 0.000 0.266 200 T C 0.268 174.963 174.700 -0.008 0.000 1.040 200 T CA 1.630 63.724 62.100 -0.010 0.000 1.141 200 T CB -0.105 68.757 68.868 -0.010 0.000 0.868 200 T HN 0.537 nan 8.240 nan 0.000 0.444 201 E N 1.601 121.796 120.200 -0.009 0.000 2.675 201 E HA 0.386 4.733 4.350 -0.006 0.000 0.236 201 E C -3.229 173.366 176.600 -0.007 0.000 1.059 201 E CA -2.302 54.094 56.400 -0.006 0.000 0.775 201 E CB 1.288 30.987 29.700 -0.003 0.000 1.356 201 E HN 0.161 nan 8.360 nan 0.000 0.403 202 P HA 0.042 nan 4.420 nan 0.000 0.270 202 P C -0.781 176.515 177.300 -0.007 0.000 1.223 202 P CA 0.143 63.237 63.100 -0.009 0.000 0.785 202 P CB 0.621 32.315 31.700 -0.010 0.000 0.923 203 D N -1.277 119.118 120.400 -0.008 0.000 2.758 203 D HA 0.256 4.893 4.640 -0.006 0.000 0.279 203 D C -0.256 176.037 176.300 -0.012 0.000 1.111 203 D CA -0.439 53.557 54.000 -0.008 0.000 1.109 203 D CB -0.092 40.706 40.800 -0.004 0.000 1.428 203 D HN 0.073 nan 8.370 nan 0.000 0.586 204 D N -0.908 119.483 120.400 -0.014 0.000 2.339 204 D HA 0.314 4.951 4.640 -0.006 0.000 0.217 204 D C 0.404 176.687 176.300 -0.028 0.000 1.050 204 D CA 0.012 54.001 54.000 -0.020 0.000 0.856 204 D CB 0.207 40.995 40.800 -0.019 0.000 0.922 204 D HN 0.493 nan 8.370 nan 0.000 0.518 205 A N 0.195 123.000 122.820 -0.026 0.000 2.240 205 A HA 0.321 4.638 4.320 -0.006 0.000 0.292 205 A C 1.378 178.940 177.584 -0.037 0.000 1.121 205 A CA -0.504 51.512 52.037 -0.034 0.000 0.851 205 A CB 0.443 19.429 19.000 -0.024 0.000 1.167 205 A HN 0.131 nan 8.150 nan 0.000 0.503 206 L N -0.543 120.653 121.223 -0.045 0.000 2.056 206 L HA -0.112 4.225 4.340 -0.006 0.000 0.207 206 L C 2.211 179.071 176.870 -0.016 0.000 1.078 206 L CA 1.283 56.098 54.840 -0.042 0.000 0.749 206 L CB -0.369 41.658 42.059 -0.053 0.000 0.901 206 L HN 0.744 nan 8.230 nan 0.000 0.433 207 L N -1.261 119.955 121.223 -0.012 0.000 2.046 207 L HA -0.222 4.114 4.340 -0.006 0.000 0.208 207 L C 2.644 179.506 176.870 -0.014 0.000 1.077 207 L CA 1.094 55.928 54.840 -0.010 0.000 0.747 207 L CB -0.536 41.515 42.059 -0.014 0.000 0.896 207 L HN 0.204 nan 8.230 nan 0.000 0.432 208 S N -0.485 115.205 115.700 -0.016 0.000 2.356 208 S HA -0.170 4.296 4.470 -0.006 0.000 0.223 208 S C 2.214 176.806 174.600 -0.015 0.000 1.032 208 S CA 1.605 59.795 58.200 -0.016 0.000 1.005 208 S CB -0.090 63.101 63.200 -0.016 0.000 0.867 208 S HN 0.375 nan 8.310 nan 0.000 0.449 209 S N 1.684 117.374 115.700 -0.016 0.000 2.370 209 S HA -0.004 4.463 4.470 -0.006 0.000 0.226 209 S C 1.788 176.383 174.600 -0.009 0.000 1.033 209 S CA 1.048 59.239 58.200 -0.015 0.000 1.011 209 S CB -0.413 62.775 63.200 -0.021 0.000 0.852 209 S HN 0.373 nan 8.310 nan 0.000 0.457 210 L N 0.590 121.811 121.223 -0.005 0.000 2.156 210 L HA 0.000 4.337 4.340 -0.006 0.000 0.208 210 L C 2.311 179.179 176.870 -0.004 0.000 1.095 210 L CA 0.421 55.262 54.840 0.001 0.000 0.770 210 L CB -0.436 41.630 42.059 0.012 0.000 0.914 210 L HN 0.260 nan 8.230 nan 0.000 0.439 211 L N 0.376 121.593 121.223 -0.009 0.000 2.083 211 L HA -0.144 4.193 4.340 -0.006 0.000 0.209 211 L C 2.616 179.480 176.870 -0.011 0.000 1.083 211 L CA 1.965 56.797 54.840 -0.013 0.000 0.752 211 L CB -0.603 41.445 42.059 -0.019 0.000 0.899 211 L HN 0.142 nan 8.230 nan 0.000 0.433 212 A N -1.218 121.596 122.820 -0.010 0.000 1.898 212 A HA -0.124 4.193 4.320 -0.006 0.000 0.216 212 A C 2.254 179.834 177.584 -0.007 0.000 1.181 212 A CA 1.824 53.856 52.037 -0.009 0.000 0.620 212 A CB -1.083 17.911 19.000 -0.009 0.000 0.819 212 A HN 0.286 nan 8.150 nan 0.000 0.442 213 V N -0.289 119.621 119.914 -0.005 0.000 2.287 213 V HA -0.256 3.860 4.120 -0.006 0.000 0.248 213 V C 2.839 178.931 176.094 -0.004 0.000 1.053 213 V CA 2.459 64.757 62.300 -0.004 0.000 1.027 213 V CB -0.885 30.938 31.823 -0.001 0.000 0.646 213 V HN 0.668 nan 8.190 nan 0.000 0.447 214 S N -0.591 115.107 115.700 -0.004 0.000 2.382 214 S HA -0.236 4.231 4.470 -0.006 0.000 0.228 214 S C 1.751 176.348 174.600 -0.004 0.000 1.027 214 S CA 1.832 60.030 58.200 -0.004 0.000 0.991 214 S CB -0.460 62.737 63.200 -0.005 0.000 0.823 214 S HN 0.651 nan 8.310 nan 0.000 0.469 215 D N 0.881 121.277 120.400 -0.006 0.000 2.144 215 D HA -0.029 4.607 4.640 -0.006 0.000 0.199 215 D C 1.905 178.202 176.300 -0.004 0.000 0.984 215 D CA 1.203 55.200 54.000 -0.006 0.000 0.834 215 D CB -0.258 40.537 40.800 -0.007 0.000 0.955 215 D HN 0.484 nan 8.370 nan 0.000 0.465 216 M N -0.629 118.968 119.600 -0.004 0.000 2.288 216 M HA -0.040 4.437 4.480 -0.006 0.000 0.266 216 M C 0.038 176.337 176.300 -0.003 0.000 1.072 216 M CA 0.783 56.081 55.300 -0.004 0.000 1.132 216 M CB 0.488 33.086 32.600 -0.004 0.000 1.386 216 M HN -0.219 nan 8.290 nan 0.000 0.432 217 D N -0.506 119.892 120.400 -0.003 0.000 2.584 217 D HA 0.220 4.857 4.640 -0.006 0.000 0.238 217 D C 0.546 176.845 176.300 -0.002 0.000 1.302 217 D CA -0.064 53.935 54.000 -0.002 0.000 0.884 217 D CB 0.557 41.356 40.800 -0.003 0.000 1.456 217 D HN 0.136 nan 8.370 nan 0.000 0.528 218 G N 1.280 110.079 108.800 -0.001 0.000 2.598 218 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.215 218 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.215 218 G C 0.995 175.896 174.900 0.001 0.000 1.131 218 G CA 0.270 45.370 45.100 0.000 0.000 0.785 218 G HN 0.380 nan 8.290 nan 0.000 0.539 219 D N 0.051 120.451 120.400 0.001 0.000 2.249 219 D HA 0.009 4.646 4.640 -0.006 0.000 0.205 219 D C 2.389 178.688 176.300 -0.001 0.000 0.962 219 D CA 0.272 54.272 54.000 0.001 0.000 0.860 219 D CB 0.113 40.914 40.800 0.001 0.000 0.955 219 D HN 0.245 nan 8.370 nan 0.000 0.505 220 R N -0.405 120.093 120.500 -0.002 0.000 2.062 220 R HA 0.032 4.368 4.340 -0.006 0.000 0.229 220 R C 0.077 176.374 176.300 -0.005 0.000 1.128 220 R CA 0.634 56.731 56.100 -0.005 0.000 0.960 220 R CB 0.210 30.506 30.300 -0.005 0.000 0.855 220 R HN -0.007 nan 8.270 nan 0.000 0.432 221 L N 0.673 121.894 121.223 -0.002 0.000 2.541 221 L HA 0.271 4.607 4.340 -0.006 0.000 0.266 221 L C -0.787 176.084 176.870 0.001 0.000 0.966 221 L CA -0.386 54.454 54.840 -0.001 0.000 0.871 221 L CB 1.682 43.740 42.059 -0.001 0.000 1.232 221 L HN 0.115 nan 8.230 nan 0.000 0.408 222 S N 2.839 118.542 115.700 0.004 0.000 2.614 222 S HA 0.225 4.692 4.470 -0.006 0.000 0.265 222 S C 0.799 175.403 174.600 0.007 0.000 1.303 222 S CA -0.328 57.876 58.200 0.007 0.000 1.000 222 S CB 1.083 64.289 63.200 0.011 0.000 0.935 222 S HN 0.728 nan 8.310 nan 0.000 0.551 223 Q N 0.327 120.131 119.800 0.007 0.000 2.135 223 Q HA -0.131 4.206 4.340 -0.006 0.000 0.204 223 Q C 1.778 177.786 176.000 0.012 0.000 0.981 223 Q CA 1.594 57.400 55.803 0.004 0.000 0.856 223 Q CB -0.299 28.441 28.738 0.003 0.000 0.902 223 Q HN 0.751 nan 8.270 nan 0.000 0.425 224 E N 0.469 120.689 120.200 0.033 0.000 2.107 224 E HA -0.135 4.211 4.350 -0.006 0.000 0.191 224 E C 1.856 178.484 176.600 0.048 0.000 0.982 224 E CA 0.715 57.154 56.400 0.065 0.000 0.809 224 E CB -0.011 29.732 29.700 0.072 0.000 0.756 224 E HN 0.452 nan 8.360 nan 0.000 0.459 225 E N 0.539 120.756 120.200 0.028 0.000 2.110 225 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 225 E C 2.120 178.729 176.600 0.014 0.000 0.988 225 E CA 0.670 57.082 56.400 0.019 0.000 0.804 225 E CB -0.120 29.587 29.700 0.012 0.000 0.745 225 E HN 0.048 nan 8.360 nan 0.000 0.458 226 L N 0.546 121.773 121.223 0.007 0.000 2.012 226 L HA -0.180 4.157 4.340 -0.006 0.000 0.210 226 L C 2.168 179.032 176.870 -0.010 0.000 1.073 226 L CA 1.505 56.344 54.840 -0.001 0.000 0.748 226 L CB -0.385 41.669 42.059 -0.009 0.000 0.891 226 L HN -0.051 nan 8.230 nan 0.000 0.431 227 V N 0.304 120.204 119.914 -0.023 0.000 2.343 227 V HA -0.277 3.840 4.120 -0.006 0.000 0.247 227 V C 2.842 178.935 176.094 -0.002 0.000 1.051 227 V CA 1.663 63.930 62.300 -0.054 0.000 1.036 227 V CB -1.514 30.213 31.823 -0.160 0.000 0.654 227 V HN 0.634 nan 8.190 nan 0.000 0.451 228 A N -0.514 122.326 122.820 0.034 0.000 1.933 228 A HA -0.257 4.059 4.320 -0.006 0.000 0.218 228 A C 2.168 179.768 177.584 0.027 0.000 1.175 228 A CA 2.320 54.382 52.037 0.042 0.000 0.628 228 A CB -0.521 18.501 19.000 0.037 0.000 0.814 228 A HN 0.485 nan 8.150 nan 0.000 0.444 229 M N 0.268 119.881 119.600 0.021 0.000 2.086 229 M HA -0.050 4.427 4.480 -0.006 0.000 0.261 229 M C 2.174 178.491 176.300 0.028 0.000 1.067 229 M CA 1.882 57.196 55.300 0.023 0.000 1.116 229 M CB -0.551 32.063 32.600 0.023 0.000 1.348 229 M HN 0.366 nan 8.290 nan 0.000 0.407 230 A N -0.112 122.719 122.820 0.019 0.000 1.908 230 A HA -0.237 4.080 4.320 -0.006 0.000 0.218 230 A C 2.356 179.949 177.584 0.015 0.000 1.181 230 A CA 2.213 54.258 52.037 0.014 0.000 0.627 230 A CB -0.913 18.083 19.000 -0.007 0.000 0.818 230 A HN 0.699 nan 8.150 nan 0.000 0.445 231 M N -1.169 118.444 119.600 0.021 0.000 2.086 231 M HA -0.123 4.354 4.480 -0.006 0.000 0.261 231 M C 2.082 178.404 176.300 0.037 0.000 1.067 231 M CA 1.930 57.249 55.300 0.033 0.000 1.116 231 M CB -0.202 32.426 32.600 0.047 0.000 1.348 231 M HN 0.421 nan 8.290 nan 0.000 0.407 232 L N 0.849 122.093 121.223 0.035 0.000 2.012 232 L HA -0.197 4.139 4.340 -0.006 0.000 0.210 232 L C 2.006 178.903 176.870 0.044 0.000 1.073 232 L CA 1.953 56.815 54.840 0.036 0.000 0.748 232 L CB -0.825 41.250 42.059 0.028 0.000 0.891 232 L HN 0.370 nan 8.230 nan 0.000 0.431 233 L N -1.279 119.972 121.223 0.047 0.000 2.083 233 L HA -0.216 4.121 4.340 -0.006 0.000 0.209 233 L C 2.545 179.465 176.870 0.084 0.000 1.083 233 L CA 1.325 56.206 54.840 0.068 0.000 0.752 233 L CB -0.570 41.551 42.059 0.102 0.000 0.899 233 L HN 0.388 nan 8.230 nan 0.000 0.433 234 L N -0.062 121.199 121.223 0.063 0.000 2.017 234 L HA -0.224 4.112 4.340 -0.006 0.000 0.208 234 L C 2.495 179.476 176.870 0.185 0.000 1.073 234 L CA 1.513 56.403 54.840 0.085 0.000 0.745 234 L CB -0.069 41.958 42.059 -0.053 0.000 0.894 234 L HN 0.105 nan 8.230 nan 0.000 0.432 235 I N 0.036 120.669 120.570 0.105 0.000 2.179 235 I HA -0.286 3.881 4.170 -0.006 0.000 0.242 235 I C 2.774 178.986 176.117 0.157 0.000 1.088 235 I CA 1.178 62.551 61.300 0.120 0.000 1.357 235 I CB -0.588 37.462 38.000 0.084 0.000 1.051 235 I HN 0.343 nan 8.210 nan 0.000 0.409 236 A N 0.844 123.734 122.820 0.117 0.000 1.940 236 A HA -0.163 4.153 4.320 -0.006 0.000 0.219 236 A C 2.389 180.038 177.584 0.109 0.000 1.176 236 A CA 1.970 54.068 52.037 0.101 0.000 0.631 236 A CB -1.440 17.598 19.000 0.062 0.000 0.814 236 A HN 0.488 nan 8.150 nan 0.000 0.446 237 G N -2.392 106.482 108.800 0.122 0.000 2.534 237 G HA2 -0.052 3.905 3.960 -0.006 0.000 0.217 237 G HA3 -0.052 3.905 3.960 -0.006 0.000 0.217 237 G C 1.227 176.108 174.900 -0.032 0.000 1.128 237 G CA 1.133 46.266 45.100 0.054 0.000 0.784 237 G HN 0.700 nan 8.290 nan 0.000 0.542 238 H N -0.686 118.393 119.070 0.015 0.000 2.604 238 H HA 0.234 4.787 4.556 -0.006 0.000 0.273 238 H C 1.446 176.839 175.328 0.109 0.000 0.971 238 H CA 0.695 56.753 56.048 0.018 0.000 1.249 238 H CB 0.730 30.578 29.762 0.144 0.000 1.449 238 H HN 0.230 nan 8.280 nan 0.000 0.512 239 E N -0.319 120.015 120.200 0.224 0.000 2.630 239 E HA 0.107 4.453 4.350 -0.006 0.000 0.218 239 E C 0.823 177.518 176.600 0.158 0.000 0.977 239 E CA 0.604 57.126 56.400 0.204 0.000 1.038 239 E CB 0.949 30.762 29.700 0.189 0.000 1.051 239 E HN 0.538 nan 8.360 nan 0.000 0.487 240 T N -2.824 111.810 114.554 0.133 0.000 3.397 240 T HA 0.017 4.364 4.350 -0.006 0.000 0.233 240 T C 1.977 176.749 174.700 0.121 0.000 0.969 240 T CA 0.685 62.863 62.100 0.130 0.000 1.316 240 T CB -0.546 68.403 68.868 0.135 0.000 1.175 240 T HN -0.162 nan 8.240 nan 0.000 0.381 241 T N 2.422 117.038 114.554 0.103 0.000 2.803 241 T HA -0.084 4.262 4.350 -0.006 0.000 0.269 241 T C 1.994 176.737 174.700 0.072 0.000 1.052 241 T CA 1.284 63.439 62.100 0.092 0.000 1.136 241 T CB -0.756 68.149 68.868 0.061 0.000 0.864 241 T HN 0.249 nan 8.240 nan 0.000 0.467 242 V N 2.498 122.450 119.914 0.063 0.000 2.370 242 V HA -0.244 3.872 4.120 -0.006 0.000 0.252 242 V C 1.839 177.997 176.094 0.106 0.000 1.068 242 V CA 1.945 64.295 62.300 0.083 0.000 1.061 242 V CB -0.450 31.464 31.823 0.151 0.000 0.656 242 V HN 0.486 nan 8.190 nan 0.000 0.455 243 N N -0.488 118.282 118.700 0.116 0.000 2.405 243 N HA 0.003 4.740 4.740 -0.006 0.000 0.175 243 N C 1.546 177.121 175.510 0.108 0.000 1.051 243 N CA 1.122 54.245 53.050 0.120 0.000 0.899 243 N CB -0.023 38.548 38.487 0.141 0.000 1.000 243 N HN 0.503 nan 8.380 nan 0.000 0.451 244 L N 1.647 122.931 121.223 0.101 0.000 2.012 244 L HA -0.043 4.294 4.340 -0.006 0.000 0.210 244 L C 1.861 178.783 176.870 0.086 0.000 1.073 244 L CA 1.451 56.349 54.840 0.098 0.000 0.748 244 L CB -0.666 41.458 42.059 0.108 0.000 0.891 244 L HN 0.014 nan 8.230 nan 0.000 0.431 245 I N -0.413 120.211 120.570 0.089 0.000 2.142 245 I HA -0.226 3.941 4.170 -0.006 0.000 0.240 245 I C 2.536 178.696 176.117 0.073 0.000 1.078 245 I CA 1.460 62.816 61.300 0.093 0.000 1.343 245 I CB -1.282 36.771 38.000 0.089 0.000 1.046 245 I HN 0.426 nan 8.210 nan 0.000 0.405 246 G N 0.916 109.763 108.800 0.077 0.000 2.433 246 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.216 246 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.216 246 G C 1.414 176.340 174.900 0.042 0.000 1.186 246 G CA 0.911 46.049 45.100 0.064 0.000 0.779 246 G HN 0.300 nan 8.290 nan 0.000 0.543 247 N N 1.146 119.882 118.700 0.059 0.000 2.166 247 N HA -0.056 4.680 4.740 -0.006 0.000 0.186 247 N C 2.284 177.733 175.510 -0.101 0.000 1.019 247 N CA 1.316 54.405 53.050 0.064 0.000 0.856 247 N CB -0.819 37.745 38.487 0.129 0.000 0.993 247 N HN 0.323 nan 8.380 nan 0.000 0.426 248 G N 0.742 109.376 108.800 -0.276 0.000 2.404 248 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.215 248 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.215 248 G C 1.703 176.115 174.900 -0.814 0.000 1.174 248 G CA 0.671 45.145 45.100 -1.042 0.000 0.780 248 G HN 0.167 nan 8.290 nan 0.000 0.537 249 V N 0.886 120.653 119.914 -0.246 0.000 2.255 249 V HA -0.187 3.930 4.120 -0.006 0.000 0.247 249 V C 2.727 178.845 176.094 0.040 0.000 1.051 249 V CA 1.815 64.147 62.300 0.055 0.000 1.018 249 V CB -0.608 31.311 31.823 0.161 0.000 0.641 249 V HN 0.341 nan 8.190 nan 0.000 0.445 250 L N 0.774 122.003 121.223 0.010 0.000 2.013 250 L HA -0.194 4.142 4.340 -0.006 0.000 0.212 250 L C 2.491 179.405 176.870 0.074 0.000 1.073 250 L CA 2.500 57.377 54.840 0.061 0.000 0.753 250 L CB -1.047 41.069 42.059 0.096 0.000 0.890 250 L HN 0.261 nan 8.230 nan 0.000 0.432 251 A N -0.664 122.152 122.820 -0.007 0.000 1.892 251 A HA -0.229 4.087 4.320 -0.006 0.000 0.218 251 A C 2.267 179.878 177.584 0.044 0.000 1.188 251 A CA 2.283 54.337 52.037 0.027 0.000 0.631 251 A CB -0.985 17.912 19.000 -0.171 0.000 0.822 251 A HN 0.532 nan 8.150 nan 0.000 0.447 252 L N -0.834 120.322 121.223 -0.112 0.000 2.093 252 L HA -0.128 4.209 4.340 -0.006 0.000 0.208 252 L C 2.491 179.393 176.870 0.053 0.000 1.085 252 L CA 0.820 55.600 54.840 -0.099 0.000 0.755 252 L CB -0.517 41.268 42.059 -0.457 0.000 0.904 252 L HN 0.360 nan 8.230 nan 0.000 0.435 253 L N -0.330 120.977 121.223 0.140 0.000 2.131 253 L HA -0.161 4.176 4.340 -0.006 0.000 0.210 253 L C 2.451 179.374 176.870 0.089 0.000 1.092 253 L CA 1.784 56.715 54.840 0.151 0.000 0.759 253 L CB -0.792 41.350 42.059 0.139 0.000 0.903 253 L HN 0.460 nan 8.230 nan 0.000 0.435 254 T N -5.564 109.047 114.554 0.095 0.000 3.086 254 T HA 0.038 4.385 4.350 -0.006 0.000 0.250 254 T C 0.266 174.853 174.700 -0.188 0.000 1.074 254 T CA -0.066 62.030 62.100 -0.006 0.000 0.988 254 T CB -0.169 68.710 68.868 0.018 0.000 0.988 254 T HN 0.241 nan 8.240 nan 0.000 0.530 255 H N 1.057 120.119 119.070 -0.014 0.000 2.448 255 H HA 0.375 4.924 4.556 -0.011 0.000 0.237 255 H C -2.229 173.076 175.328 -0.039 0.000 1.391 255 H CA -1.896 54.129 56.048 -0.039 0.000 1.477 255 H CB 1.286 30.994 29.762 -0.090 0.000 1.520 255 H HN 0.059 nan 8.280 nan 0.000 0.502 256 P HA -0.241 nan 4.420 nan 0.000 0.217 256 P C 1.457 178.769 177.300 0.020 0.000 1.151 256 P CA 1.561 64.677 63.100 0.027 0.000 0.849 256 P CB 0.409 32.117 31.700 0.012 0.000 0.787 257 D N -0.871 119.543 120.400 0.023 0.000 2.117 257 D HA -0.207 4.430 4.640 -0.006 0.000 0.197 257 D C 1.627 177.921 176.300 -0.010 0.000 0.987 257 D CA 1.349 55.353 54.000 0.007 0.000 0.829 257 D CB -0.873 39.933 40.800 0.009 0.000 0.961 257 D HN 0.172 nan 8.370 nan 0.000 0.460 258 Q N 0.269 120.065 119.800 -0.007 0.000 2.137 258 Q HA -0.020 4.317 4.340 -0.006 0.000 0.198 258 Q C 2.379 178.338 176.000 -0.069 0.000 0.960 258 Q CA 0.493 56.265 55.803 -0.053 0.000 0.847 258 Q CB -0.295 28.393 28.738 -0.083 0.000 0.915 258 Q HN 0.456 nan 8.270 nan 0.000 0.448 259 R N 1.348 121.810 120.500 -0.065 0.000 2.091 259 R HA -0.146 4.191 4.340 -0.006 0.000 0.238 259 R C 2.154 178.418 176.300 -0.061 0.000 1.136 259 R CA 1.638 57.669 56.100 -0.115 0.000 0.959 259 R CB 0.007 30.264 30.300 -0.072 0.000 0.856 259 R HN 0.058 nan 8.270 nan 0.000 0.437 260 K N 0.476 120.862 120.400 -0.025 0.000 2.026 260 K HA -0.117 4.200 4.320 -0.006 0.000 0.208 260 K C 2.201 178.788 176.600 -0.022 0.000 1.048 260 K CA 1.455 57.735 56.287 -0.011 0.000 0.929 260 K CB -0.105 32.393 32.500 -0.003 0.000 0.713 260 K HN 0.201 nan 8.250 nan 0.000 0.439 261 L N 0.690 121.892 121.223 -0.035 0.000 2.042 261 L HA -0.213 4.123 4.340 -0.006 0.000 0.210 261 L C 2.486 179.329 176.870 -0.045 0.000 1.076 261 L CA 0.666 55.481 54.840 -0.041 0.000 0.749 261 L CB -0.505 41.521 42.059 -0.055 0.000 0.893 261 L HN 0.261 nan 8.230 nan 0.000 0.432 262 L N 0.245 121.431 121.223 -0.062 0.000 2.017 262 L HA -0.143 4.194 4.340 -0.006 0.000 0.208 262 L C 2.676 179.530 176.870 -0.026 0.000 1.073 262 L CA 1.974 56.778 54.840 -0.060 0.000 0.745 262 L CB -0.687 41.311 42.059 -0.103 0.000 0.894 262 L HN 0.148 nan 8.230 nan 0.000 0.432 263 A N -0.831 121.980 122.820 -0.015 0.000 1.940 263 A HA -0.246 4.071 4.320 -0.006 0.000 0.219 263 A C 2.157 179.749 177.584 0.013 0.000 1.176 263 A CA 2.030 54.079 52.037 0.020 0.000 0.631 263 A CB -0.613 18.408 19.000 0.035 0.000 0.814 263 A HN 0.642 nan 8.150 nan 0.000 0.446 264 E N -1.278 118.922 120.200 0.000 0.000 2.299 264 E HA -0.048 4.298 4.350 -0.006 0.000 0.193 264 E C -0.269 176.329 176.600 -0.004 0.000 0.998 264 E CA 0.710 57.109 56.400 -0.001 0.000 0.851 264 E CB 0.206 29.902 29.700 -0.006 0.000 0.795 264 E HN 0.474 nan 8.360 nan 0.000 0.492 265 D N -0.641 119.753 120.400 -0.010 0.000 2.364 265 D HA 0.122 4.759 4.640 -0.006 0.000 0.251 265 D C -2.276 174.018 176.300 -0.010 0.000 1.282 265 D CA -2.236 51.758 54.000 -0.011 0.000 0.927 265 D CB 1.100 41.889 40.800 -0.019 0.000 1.267 265 D HN -0.245 nan 8.370 nan 0.000 0.531 266 P HA -0.121 nan 4.420 nan 0.000 0.221 266 P C 1.326 178.630 177.300 0.007 0.000 1.145 266 P CA 0.861 63.969 63.100 0.014 0.000 0.795 266 P CB 0.167 31.885 31.700 0.029 0.000 0.775 267 S N -1.211 114.490 115.700 0.001 0.000 2.555 267 S HA -0.046 4.421 4.470 -0.006 0.000 0.230 267 S C 1.701 176.290 174.600 -0.019 0.000 0.978 267 S CA 0.473 58.672 58.200 -0.003 0.000 0.934 267 S CB -1.431 61.768 63.200 -0.001 0.000 0.766 267 S HN 0.108 nan 8.310 nan 0.000 0.533 268 L N 0.308 121.511 121.223 -0.033 0.000 2.456 268 L HA 0.070 4.406 4.340 -0.006 0.000 0.224 268 L C 2.259 179.080 176.870 -0.081 0.000 1.148 268 L CA 0.300 55.103 54.840 -0.062 0.000 0.825 268 L CB -0.493 41.519 42.059 -0.077 0.000 0.937 268 L HN 0.341 nan 8.230 nan 0.000 0.450 269 I N -0.045 120.497 120.570 -0.047 0.000 2.194 269 I HA -0.354 3.813 4.170 -0.006 0.000 0.246 269 I C 2.633 178.713 176.117 -0.062 0.000 1.093 269 I CA 2.053 63.330 61.300 -0.038 0.000 1.355 269 I CB -0.110 37.907 38.000 0.028 0.000 1.046 269 I HN 0.324 nan 8.210 nan 0.000 0.413 270 S N -1.401 114.277 115.700 -0.036 0.000 2.383 270 S HA -0.175 4.292 4.470 -0.006 0.000 0.227 270 S C 2.181 176.737 174.600 -0.074 0.000 1.026 270 S CA 1.259 59.443 58.200 -0.028 0.000 0.981 270 S CB -1.042 62.163 63.200 0.009 0.000 0.818 270 S HN 0.527 nan 8.310 nan 0.000 0.472 271 S N 2.020 117.662 115.700 -0.096 0.000 2.382 271 S HA 0.018 4.484 4.470 -0.006 0.000 0.228 271 S C 2.125 176.569 174.600 -0.260 0.000 1.027 271 S CA 1.112 59.234 58.200 -0.130 0.000 0.991 271 S CB -0.872 62.263 63.200 -0.109 0.000 0.823 271 S HN 0.718 nan 8.310 nan 0.000 0.469 272 A N 0.917 123.525 122.820 -0.354 0.000 1.883 272 A HA -0.041 4.276 4.320 -0.006 0.000 0.217 272 A C 2.347 179.270 177.584 -1.101 0.000 1.186 272 A CA 1.907 53.504 52.037 -0.733 0.000 0.624 272 A CB -1.208 17.424 19.000 -0.613 0.000 0.822 272 A HN 0.445 nan 8.150 nan 0.000 0.444 273 V N 0.368 119.947 119.914 -0.558 0.000 2.332 273 V HA -0.246 3.870 4.120 -0.006 0.000 0.248 273 V C 2.608 178.535 176.094 -0.278 0.000 1.055 273 V CA 2.256 64.394 62.300 -0.269 0.000 1.038 273 V CB -0.743 31.075 31.823 -0.009 0.000 0.651 273 V HN 0.524 nan 8.190 nan 0.000 0.450 274 E N -0.179 119.876 120.200 -0.242 0.000 2.110 274 E HA -0.246 4.101 4.350 -0.006 0.000 0.193 274 E C 2.186 178.611 176.600 -0.292 0.000 0.988 274 E CA 1.491 57.757 56.400 -0.223 0.000 0.804 274 E CB -0.216 29.465 29.700 -0.030 0.000 0.745 274 E HN 0.706 nan 8.360 nan 0.000 0.458 275 E N 0.161 120.170 120.200 -0.317 0.000 2.106 275 E HA -0.091 4.256 4.350 -0.006 0.000 0.192 275 E C 1.916 178.442 176.600 -0.124 0.000 0.984 275 E CA 0.893 57.144 56.400 -0.249 0.000 0.806 275 E CB -0.382 29.122 29.700 -0.327 0.000 0.750 275 E HN 0.296 nan 8.360 nan 0.000 0.458 276 F N 0.175 120.056 119.950 -0.115 0.000 2.134 276 F HA -0.150 4.372 4.527 -0.008 0.000 0.299 276 F C 2.153 177.894 175.800 -0.097 0.000 1.097 276 F CA 0.383 58.351 58.000 -0.053 0.000 1.264 276 F CB -0.266 38.706 39.000 -0.047 0.000 1.001 276 F HN 0.017 nan 8.300 nan 0.000 0.479 277 L N -0.004 121.122 121.223 -0.163 0.000 2.042 277 L HA -0.249 4.088 4.340 -0.006 0.000 0.210 277 L C 2.704 179.357 176.870 -0.362 0.000 1.076 277 L CA 1.372 55.893 54.840 -0.532 0.000 0.749 277 L CB -0.582 40.634 42.059 -1.406 0.000 0.893 277 L HN 0.106 nan 8.230 nan 0.000 0.432 278 R N -0.367 120.001 120.500 -0.219 0.000 2.066 278 R HA -0.201 4.135 4.340 -0.006 0.000 0.232 278 R C 2.409 178.855 176.300 0.245 0.000 1.131 278 R CA 1.755 58.000 56.100 0.241 0.000 0.955 278 R CB -0.342 30.151 30.300 0.322 0.000 0.851 278 R HN 0.238 nan 8.270 nan 0.000 0.432 279 F N 0.571 120.552 119.950 0.051 0.000 2.259 279 F HA -0.061 4.462 4.527 -0.007 0.000 0.298 279 F C 0.146 175.951 175.800 0.009 0.000 1.088 279 F CA 1.157 59.165 58.000 0.014 0.000 1.358 279 F CB 0.311 39.307 39.000 -0.007 0.000 1.040 279 F HN -0.032 nan 8.300 nan 0.000 0.505 280 D N 0.105 120.576 120.400 0.119 0.000 2.978 280 D HA 0.146 4.782 4.640 -0.006 0.000 0.268 280 D C -0.988 175.409 176.300 0.162 0.000 1.252 280 D CA -0.075 53.995 54.000 0.117 0.000 0.771 280 D CB 0.451 41.351 40.800 0.166 0.000 1.361 280 D HN -0.140 nan 8.370 nan 0.000 0.558 281 S N 2.061 117.856 115.700 0.159 0.000 2.546 281 S HA 0.090 4.556 4.470 -0.006 0.000 0.290 281 S C -1.391 173.283 174.600 0.124 0.000 1.262 281 S CA -0.676 57.600 58.200 0.126 0.000 1.083 281 S CB 1.213 64.507 63.200 0.157 0.000 0.859 281 S HN 0.349 nan 8.310 nan 0.000 0.495 282 P HA -0.034 nan 4.420 nan 0.000 0.217 282 P C -0.017 177.363 177.300 0.134 0.000 1.150 282 P CA 0.659 63.831 63.100 0.120 0.000 0.832 282 P CB 0.092 31.852 31.700 0.100 0.000 0.787 283 V N 1.130 121.118 119.914 0.122 0.000 2.320 283 V HA 0.073 4.190 4.120 -0.006 0.000 0.265 283 V C 1.567 177.743 176.094 0.137 0.000 1.048 283 V CA 0.322 62.703 62.300 0.134 0.000 0.865 283 V CB 0.412 32.310 31.823 0.125 0.000 1.043 283 V HN 0.143 nan 8.190 nan 0.000 0.474 284 S N 3.960 119.758 115.700 0.164 0.000 2.377 284 S HA 0.049 4.516 4.470 -0.006 0.000 0.223 284 S C 0.629 175.308 174.600 0.133 0.000 1.030 284 S CA 0.113 58.412 58.200 0.166 0.000 0.970 284 S CB 0.024 63.380 63.200 0.260 0.000 0.830 284 S HN 0.658 nan 8.310 nan 0.000 0.473 285 Q N 0.658 120.561 119.800 0.172 0.000 2.337 285 Q HA 0.770 5.107 4.340 -0.006 0.000 0.270 285 Q C -0.686 175.370 176.000 0.094 0.000 1.043 285 Q CA -0.136 55.740 55.803 0.121 0.000 0.794 285 Q CB 1.860 30.694 28.738 0.160 0.000 1.281 285 Q HN 0.487 nan 8.270 nan 0.000 0.446 286 A N 3.658 126.517 122.820 0.065 0.000 2.520 286 A HA 0.415 4.732 4.320 -0.006 0.000 0.235 286 A C -2.056 175.529 177.584 0.002 0.000 1.065 286 A CA -0.765 51.313 52.037 0.069 0.000 0.764 286 A CB -0.584 18.472 19.000 0.093 0.000 1.002 286 A HN 0.497 nan 8.150 nan 0.000 0.502 287 P HA 0.099 nan 4.420 nan 0.000 0.268 287 P C -0.075 177.153 177.300 -0.119 0.000 1.208 287 P CA 0.110 63.186 63.100 -0.040 0.000 0.777 287 P CB 0.240 31.924 31.700 -0.028 0.000 0.875 288 I N 2.017 122.487 120.570 -0.167 0.000 2.752 288 I HA -0.044 4.123 4.170 -0.006 0.000 0.287 288 I C 1.431 177.282 176.117 -0.443 0.000 1.188 288 I CA 0.702 61.807 61.300 -0.325 0.000 1.427 288 I CB 0.201 37.975 38.000 -0.377 0.000 1.365 288 I HN 0.258 nan 8.210 nan 0.000 0.585 289 R N 4.758 124.963 120.500 -0.490 0.000 2.828 289 R HA 0.655 4.992 4.340 -0.006 0.000 0.264 289 R C -1.533 174.419 176.300 -0.580 0.000 1.022 289 R CA -0.666 55.196 56.100 -0.397 0.000 1.021 289 R CB 1.647 31.802 30.300 -0.242 0.000 1.163 289 R HN 0.296 nan 8.270 nan 0.000 0.494 290 F N -0.304 119.643 119.950 -0.005 0.000 2.529 290 F HA 0.251 4.775 4.527 -0.005 0.000 0.320 290 F C 0.336 176.096 175.800 -0.066 0.000 1.118 290 F CA -1.006 57.006 58.000 0.019 0.000 0.915 290 F CB 2.133 41.211 39.000 0.129 0.000 1.161 290 F HN 0.402 nan 8.300 nan 0.000 0.445 291 T N -0.386 114.204 114.554 0.060 0.000 2.769 291 T HA 0.399 4.746 4.350 -0.006 0.000 0.293 291 T C 0.872 175.512 174.700 -0.100 0.000 0.931 291 T CA -0.251 61.817 62.100 -0.054 0.000 1.139 291 T CB 1.364 70.173 68.868 -0.098 0.000 0.881 291 T HN 0.775 nan 8.240 nan 0.000 0.532 292 A N 3.217 125.863 122.820 -0.290 0.000 2.021 292 A HA 0.200 4.517 4.320 -0.006 0.000 0.216 292 A C 0.995 178.491 177.584 -0.146 0.000 1.163 292 A CA 0.384 52.123 52.037 -0.496 0.000 0.676 292 A CB -0.211 18.362 19.000 -0.712 0.000 0.818 292 A HN 0.969 nan 8.150 nan 0.000 0.453 293 E N -0.998 119.138 120.200 -0.107 0.000 2.458 293 E HA 0.384 4.730 4.350 -0.006 0.000 0.278 293 E C -1.859 174.697 176.600 -0.072 0.000 1.004 293 E CA -1.175 55.188 56.400 -0.061 0.000 0.823 293 E CB 0.203 29.874 29.700 -0.049 0.000 1.396 293 E HN -0.054 nan 8.360 nan 0.000 0.463 294 D N 0.938 121.299 120.400 -0.066 0.000 2.488 294 D HA 0.253 4.890 4.640 -0.006 0.000 0.238 294 D C -0.247 175.997 176.300 -0.093 0.000 1.138 294 D CA 0.223 54.171 54.000 -0.087 0.000 0.873 294 D CB 1.174 41.931 40.800 -0.072 0.000 1.183 294 D HN 0.423 nan 8.370 nan 0.000 0.458 295 V N -0.489 119.359 119.914 -0.111 0.000 2.914 295 V HA 0.798 4.915 4.120 -0.006 0.000 0.314 295 V C -0.290 175.743 176.094 -0.103 0.000 1.084 295 V CA -0.669 61.581 62.300 -0.084 0.000 0.963 295 V CB 2.379 34.225 31.823 0.039 0.000 1.025 295 V HN 0.413 nan 8.190 nan 0.000 0.432 296 T N 3.814 118.251 114.554 -0.196 0.000 2.840 296 T HA 0.711 5.057 4.350 -0.006 0.000 0.287 296 T C -1.462 173.018 174.700 -0.366 0.000 0.991 296 T CA -0.036 61.953 62.100 -0.185 0.000 0.964 296 T CB 0.789 69.565 68.868 -0.155 0.000 0.954 296 T HN 0.696 nan 8.240 nan 0.000 0.438 297 Y N 0.655 120.914 120.300 -0.069 0.000 2.421 297 Y HA 0.390 4.937 4.550 -0.006 0.000 0.339 297 Y C 0.936 176.827 175.900 -0.015 0.000 0.996 297 Y CA -0.896 57.178 58.100 -0.044 0.000 1.046 297 Y CB 2.071 40.496 38.460 -0.058 0.000 1.226 297 Y HN 0.757 nan 8.280 nan 0.000 0.445 298 S N 2.212 117.985 115.700 0.121 0.000 3.581 298 S HA -0.209 4.258 4.470 -0.006 0.000 0.354 298 S C 1.212 175.851 174.600 0.065 0.000 1.059 298 S CA 1.323 59.578 58.200 0.091 0.000 1.060 298 S CB -1.506 61.761 63.200 0.112 0.000 0.908 298 S HN 1.735 nan 8.310 nan 0.000 0.475 299 G N -1.969 106.850 108.800 0.033 0.000 2.184 299 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.264 299 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.264 299 G C 0.036 174.956 174.900 0.033 0.000 0.975 299 G CA 0.081 45.195 45.100 0.023 0.000 0.642 299 G HN 1.258 nan 8.290 nan 0.000 0.536 300 V N 1.178 121.121 119.914 0.048 0.000 2.448 300 V HA 0.625 4.742 4.120 -0.006 0.000 0.295 300 V C 0.304 176.397 176.094 -0.001 0.000 1.025 300 V CA -0.250 62.087 62.300 0.063 0.000 0.859 300 V CB 1.889 33.793 31.823 0.136 0.000 0.988 300 V HN 0.242 nan 8.190 nan 0.000 0.431 301 T N 6.504 121.038 114.554 -0.034 0.000 2.744 301 T HA 0.564 4.911 4.350 -0.006 0.000 0.291 301 T C -0.033 174.508 174.700 -0.265 0.000 0.957 301 T CA -0.047 61.986 62.100 -0.113 0.000 1.002 301 T CB 0.455 69.279 68.868 -0.073 0.000 0.919 301 T HN 0.379 nan 8.240 nan 0.000 0.468 302 I N 6.287 126.589 120.570 -0.448 0.000 2.325 302 I HA 0.274 4.441 4.170 -0.006 0.000 0.291 302 I C -2.083 173.786 176.117 -0.413 0.000 1.019 302 I CA -2.550 58.251 61.300 -0.833 0.000 1.302 302 I CB 1.198 38.558 38.000 -1.067 0.000 1.401 302 I HN 0.303 nan 8.210 nan 0.000 0.485 303 P HA 0.079 nan 4.420 nan 0.000 0.272 303 P C -0.391 176.851 177.300 -0.097 0.000 1.230 303 P CA -0.369 62.665 63.100 -0.111 0.000 0.788 303 P CB 0.536 32.229 31.700 -0.012 0.000 0.949 304 A N 1.581 124.371 122.820 -0.050 0.000 2.561 304 A HA 0.386 4.702 4.320 -0.006 0.000 0.234 304 A C 1.440 179.042 177.584 0.029 0.000 1.055 304 A CA 0.916 52.943 52.037 -0.017 0.000 0.756 304 A CB -1.543 17.457 19.000 -0.000 0.000 0.986 304 A HN 0.902 nan 8.150 nan 0.000 0.505 305 G N 0.651 109.494 108.800 0.072 0.000 2.157 305 G HA2 -0.143 3.814 3.960 -0.006 0.000 0.239 305 G HA3 -0.143 3.814 3.960 -0.006 0.000 0.239 305 G C -0.077 174.920 174.900 0.162 0.000 0.982 305 G CA 0.309 45.483 45.100 0.124 0.000 0.650 305 G HN 0.804 nan 8.290 nan 0.000 0.527 306 E N 0.027 120.306 120.200 0.132 0.000 2.222 306 E HA 0.640 4.987 4.350 -0.006 0.000 0.272 306 E C 0.655 177.342 176.600 0.145 0.000 0.982 306 E CA -0.553 55.943 56.400 0.159 0.000 0.842 306 E CB 0.954 30.704 29.700 0.082 0.000 1.144 306 E HN 0.402 nan 8.360 nan 0.000 0.397 307 M N 1.231 120.921 119.600 0.149 0.000 2.264 307 M HA 0.377 4.854 4.480 -0.006 0.000 0.352 307 M C -0.590 175.700 176.300 -0.016 0.000 1.173 307 M CA -0.803 54.464 55.300 -0.055 0.000 1.075 307 M CB 1.372 33.942 32.600 -0.050 0.000 1.621 307 M HN 0.033 nan 8.290 nan 0.000 0.457 308 V N 4.160 123.970 119.914 -0.174 0.000 2.569 308 V HA 0.447 4.564 4.120 -0.006 0.000 0.301 308 V C -0.467 175.517 176.094 -0.183 0.000 1.044 308 V CA -0.635 61.597 62.300 -0.115 0.000 0.874 308 V CB 1.935 33.655 31.823 -0.171 0.000 1.002 308 V HN 0.898 nan 8.190 nan 0.000 0.424 309 M N 5.229 124.756 119.600 -0.122 0.000 2.264 309 M HA 0.566 5.043 4.480 -0.006 0.000 0.352 309 M C -0.848 175.360 176.300 -0.154 0.000 1.173 309 M CA -0.383 54.839 55.300 -0.130 0.000 1.075 309 M CB 1.542 34.099 32.600 -0.071 0.000 1.621 309 M HN 0.416 nan 8.290 nan 0.000 0.457 310 L N 2.251 123.346 121.223 -0.213 0.000 2.264 310 L HA 0.446 4.783 4.340 -0.006 0.000 0.289 310 L C 0.758 177.550 176.870 -0.129 0.000 1.044 310 L CA -0.619 54.059 54.840 -0.269 0.000 0.807 310 L CB 1.031 42.754 42.059 -0.559 0.000 1.192 310 L HN 0.843 nan 8.230 nan 0.000 0.425 311 G N 4.173 112.902 108.800 -0.119 0.000 2.639 311 G HA2 0.364 4.320 3.960 -0.006 0.000 0.312 311 G HA3 0.364 4.320 3.960 -0.006 0.000 0.312 311 G C 0.849 175.666 174.900 -0.137 0.000 0.911 311 G CA -0.416 44.609 45.100 -0.126 0.000 1.410 311 G HN 0.649 nan 8.290 nan 0.000 0.469 312 L N 2.129 123.314 121.223 -0.063 0.000 2.044 312 L HA -0.047 4.290 4.340 -0.006 0.000 0.205 312 L C 3.121 179.981 176.870 -0.017 0.000 1.075 312 L CA 1.237 56.078 54.840 0.001 0.000 0.747 312 L CB -0.425 41.684 42.059 0.083 0.000 0.903 312 L HN 0.507 nan 8.230 nan 0.000 0.435 313 A N 0.442 123.211 122.820 -0.084 0.000 1.933 313 A HA -0.150 4.167 4.320 -0.006 0.000 0.218 313 A C 2.544 180.046 177.584 -0.138 0.000 1.175 313 A CA 1.820 53.828 52.037 -0.048 0.000 0.628 313 A CB -0.611 18.395 19.000 0.009 0.000 0.814 313 A HN 0.403 nan 8.150 nan 0.000 0.444 314 A N -0.123 122.398 122.820 -0.499 0.000 1.855 314 A HA 0.203 4.520 4.320 -0.006 0.000 0.215 314 A C 2.538 180.105 177.584 -0.029 0.000 1.191 314 A CA 2.046 53.876 52.037 -0.345 0.000 0.613 314 A CB -1.150 17.533 19.000 -0.528 0.000 0.829 314 A HN 1.085 nan 8.150 nan 0.000 0.442 315 A N 0.098 122.911 122.820 -0.012 0.000 1.933 315 A HA -0.184 4.133 4.320 -0.006 0.000 0.218 315 A C 1.790 179.531 177.584 0.262 0.000 1.175 315 A CA 1.731 53.840 52.037 0.120 0.000 0.628 315 A CB -0.629 18.387 19.000 0.026 0.000 0.814 315 A HN 0.533 nan 8.150 nan 0.000 0.444 316 N N -0.374 118.460 118.700 0.223 0.000 2.512 316 N HA -0.037 4.699 4.740 -0.006 0.000 0.183 316 N C 0.940 176.693 175.510 0.405 0.000 1.073 316 N CA 0.576 53.847 53.050 0.370 0.000 0.911 316 N CB -0.126 38.576 38.487 0.358 0.000 0.964 316 N HN 0.489 nan 8.380 nan 0.000 0.447 317 R N 0.390 121.045 120.500 0.258 0.000 2.633 317 R HA 0.103 4.439 4.340 -0.006 0.000 0.348 317 R C -0.506 175.903 176.300 0.182 0.000 1.100 317 R CA -0.291 55.920 56.100 0.187 0.000 1.068 317 R CB 0.336 30.696 30.300 0.100 0.000 1.351 317 R HN 0.009 nan 8.270 nan 0.000 0.575 318 D N 0.642 121.195 120.400 0.256 0.000 2.325 318 D HA 0.105 4.742 4.640 -0.006 0.000 0.251 318 D C 0.943 177.348 176.300 0.175 0.000 1.196 318 D CA -0.063 54.068 54.000 0.219 0.000 0.866 318 D CB 1.482 42.449 40.800 0.278 0.000 1.101 318 D HN 0.196 nan 8.370 nan 0.000 0.476 319 A N 4.237 127.120 122.820 0.104 0.000 2.070 319 A HA -0.167 4.149 4.320 -0.006 0.000 0.220 319 A C 1.634 179.243 177.584 0.043 0.000 1.159 319 A CA 0.988 53.053 52.037 0.047 0.000 0.656 319 A CB -0.038 18.985 19.000 0.037 0.000 0.800 319 A HN 0.551 nan 8.150 nan 0.000 0.453 320 D N -1.831 118.626 120.400 0.094 0.000 2.219 320 D HA -0.128 4.509 4.640 -0.006 0.000 0.205 320 D C 1.451 177.824 176.300 0.121 0.000 0.970 320 D CA 1.058 55.119 54.000 0.102 0.000 0.851 320 D CB -0.185 40.693 40.800 0.130 0.000 0.943 320 D HN 0.827 nan 8.370 nan 0.000 0.488 321 W N 0.208 121.450 121.300 -0.097 0.000 2.644 321 W HA 0.224 4.885 4.660 0.002 0.000 0.279 321 W C 0.123 176.517 176.519 -0.209 0.000 1.164 321 W CA 0.012 57.207 57.345 -0.250 0.000 1.457 321 W CB 0.214 29.273 29.460 -0.667 0.000 1.087 321 W HN -0.270 nan 8.180 nan 0.000 0.573 322 M N 2.523 121.842 119.600 -0.468 0.000 2.125 322 M HA 0.453 4.929 4.480 -0.006 0.000 0.321 322 M C -2.756 173.374 176.300 -0.284 0.000 0.983 322 M CA -3.034 51.875 55.300 -0.652 0.000 0.934 322 M CB 1.408 33.583 32.600 -0.708 0.000 1.542 322 M HN -0.308 nan 8.290 nan 0.000 0.424 323 P HA 0.115 nan 4.420 nan 0.000 0.268 323 P C -0.956 176.282 177.300 -0.104 0.000 1.204 323 P CA 0.414 63.431 63.100 -0.137 0.000 0.768 323 P CB 0.235 31.858 31.700 -0.128 0.000 0.842 324 E N 1.770 121.937 120.200 -0.055 0.000 2.230 324 E HA -0.179 4.167 4.350 -0.006 0.000 0.206 324 E C -1.361 175.232 176.600 -0.013 0.000 1.309 324 E CA -0.142 56.242 56.400 -0.026 0.000 0.697 324 E CB -0.765 28.917 29.700 -0.030 0.000 1.146 324 E HN 0.514 nan 8.360 nan 0.000 0.363 325 P HA -0.127 nan 4.420 nan 0.000 0.223 325 P C 0.579 177.929 177.300 0.084 0.000 1.151 325 P CA 0.924 64.040 63.100 0.028 0.000 0.787 325 P CB 0.286 32.015 31.700 0.047 0.000 0.788 326 D N -0.749 119.698 120.400 0.078 0.000 2.355 326 D HA -0.000 4.636 4.640 -0.006 0.000 0.218 326 D C 1.021 177.472 176.300 0.251 0.000 1.004 326 D CA 0.338 54.410 54.000 0.121 0.000 0.880 326 D CB -0.187 40.652 40.800 0.064 0.000 0.911 326 D HN 0.198 nan 8.370 nan 0.000 0.528 327 R N 1.351 121.942 120.500 0.150 0.000 2.308 327 R HA 0.222 4.559 4.340 -0.006 0.000 0.305 327 R C -0.374 175.902 176.300 -0.041 0.000 1.053 327 R CA -0.466 55.678 56.100 0.075 0.000 0.957 327 R CB 0.665 30.971 30.300 0.011 0.000 1.022 327 R HN 0.003 nan 8.270 nan 0.000 0.461 328 L N 4.741 125.767 121.223 -0.328 0.000 2.315 328 L HA 0.211 4.547 4.340 -0.006 0.000 0.283 328 L C -1.038 175.605 176.870 -0.379 0.000 1.089 328 L CA 0.312 54.724 54.840 -0.713 0.000 0.833 328 L CB 0.910 42.094 42.059 -1.458 0.000 1.170 328 L HN 0.742 nan 8.230 nan 0.000 0.442 329 D N 5.196 125.426 120.400 -0.282 0.000 2.346 329 D HA 0.123 4.759 4.640 -0.006 0.000 0.255 329 D C 1.050 177.224 176.300 -0.211 0.000 1.276 329 D CA -0.474 53.407 54.000 -0.199 0.000 0.941 329 D CB 0.801 41.518 40.800 -0.138 0.000 1.199 329 D HN 0.585 nan 8.370 nan 0.000 0.537 330 I N 0.979 121.409 120.570 -0.234 0.000 3.010 330 I HA -0.069 4.097 4.170 -0.006 0.000 0.271 330 I C 1.215 177.215 176.117 -0.195 0.000 1.293 330 I CA 1.251 62.389 61.300 -0.269 0.000 1.452 330 I CB -0.301 37.521 38.000 -0.297 0.000 1.082 330 I HN 0.233 nan 8.210 nan 0.000 0.484 331 T N -1.869 112.597 114.554 -0.146 0.000 3.081 331 T HA 0.211 4.558 4.350 -0.006 0.000 0.250 331 T C 1.018 175.660 174.700 -0.097 0.000 1.100 331 T CA -0.373 61.662 62.100 -0.109 0.000 1.038 331 T CB -0.261 68.555 68.868 -0.086 0.000 0.962 331 T HN 0.355 nan 8.240 nan 0.000 0.516 332 R N 2.235 122.669 120.500 -0.110 0.000 2.583 332 R HA 0.111 4.448 4.340 -0.006 0.000 0.274 332 R C -0.890 175.366 176.300 -0.073 0.000 0.998 332 R CA -0.101 55.940 56.100 -0.097 0.000 1.081 332 R CB 0.103 30.336 30.300 -0.112 0.000 0.940 332 R HN 0.297 nan 8.270 nan 0.000 0.413 333 D N 2.027 122.392 120.400 -0.059 0.000 2.374 333 D HA 0.150 4.787 4.640 -0.006 0.000 0.240 333 D C -0.173 176.119 176.300 -0.013 0.000 1.229 333 D CA 0.162 54.144 54.000 -0.031 0.000 0.895 333 D CB 1.010 41.794 40.800 -0.026 0.000 1.046 333 D HN 0.491 nan 8.370 nan 0.000 0.498 334 A N 2.581 125.413 122.820 0.020 0.000 2.388 334 A HA 0.565 4.882 4.320 -0.006 0.000 0.257 334 A C 0.307 177.967 177.584 0.128 0.000 1.095 334 A CA -0.283 51.804 52.037 0.082 0.000 0.791 334 A CB 0.328 19.404 19.000 0.127 0.000 1.029 334 A HN 0.522 nan 8.150 nan 0.000 0.489 335 S N 0.847 116.659 115.700 0.185 0.000 2.537 335 S HA 0.793 5.260 4.470 -0.006 0.000 0.271 335 S C 0.108 174.928 174.600 0.367 0.000 1.148 335 S CA 0.256 58.586 58.200 0.217 0.000 0.868 335 S CB 0.887 64.170 63.200 0.138 0.000 1.115 335 S HN 2.775 nan 8.310 nan 0.000 0.461 336 G N 1.002 109.964 108.800 0.270 0.000 2.498 336 G HA2 0.409 4.366 3.960 -0.006 0.000 0.245 336 G HA3 0.409 4.366 3.960 -0.006 0.000 0.245 336 G C 0.732 175.684 174.900 0.087 0.000 1.204 336 G CA 0.474 45.709 45.100 0.225 0.000 0.933 336 G HN 2.947 nan 8.290 nan 0.000 0.574 337 G N -3.151 105.563 108.800 -0.143 0.000 2.785 337 G HA2 0.404 4.360 3.960 -0.006 0.000 0.686 337 G HA3 0.404 4.360 3.960 -0.006 0.000 0.686 337 G C 0.422 174.932 174.900 -0.649 0.000 1.155 337 G CA 0.825 45.665 45.100 -0.433 0.000 0.760 337 G HN 2.384 nan 8.290 nan 0.000 0.624 338 V N -0.350 119.224 119.914 -0.568 0.000 3.253 338 V HA 0.443 4.560 4.120 -0.006 0.000 0.320 338 V C 1.880 177.781 176.094 -0.322 0.000 1.442 338 V CA 1.152 63.193 62.300 -0.432 0.000 1.097 338 V CB -1.038 30.622 31.823 -0.271 0.000 1.008 338 V HN 1.384 nan 8.190 nan 0.000 0.463 339 F N -0.680 119.222 119.950 -0.079 0.000 2.269 339 F HA 0.252 4.775 4.527 -0.007 0.000 0.301 339 F C 1.598 177.230 175.800 -0.281 0.000 1.082 339 F CA 0.900 58.791 58.000 -0.183 0.000 1.360 339 F CB -1.067 37.771 39.000 -0.270 0.000 1.041 339 F HN 0.184 nan 8.300 nan 0.000 0.512 340 F N 0.828 120.732 119.950 -0.077 0.000 2.641 340 F HA 0.506 5.030 4.527 -0.004 0.000 0.302 340 F C 1.532 177.031 175.800 -0.501 0.000 1.098 340 F CA 0.050 57.874 58.000 -0.294 0.000 1.318 340 F CB 0.050 38.737 39.000 -0.522 0.000 1.035 340 F HN 0.283 nan 8.300 nan 0.000 0.551 341 G N 0.790 109.428 108.800 -0.270 0.000 2.584 341 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.229 341 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.229 341 G C -1.301 173.257 174.900 -0.570 0.000 1.320 341 G CA -0.237 44.440 45.100 -0.706 0.000 0.891 341 G HN 0.562 nan 8.290 nan 0.000 0.573 342 H N -0.984 117.571 119.070 -0.859 0.000 3.114 342 H HA 0.661 5.214 4.556 -0.005 0.000 0.325 342 H C 0.534 175.775 175.328 -0.145 0.000 1.206 342 H CA 1.931 57.754 56.048 -0.375 0.000 1.316 342 H CB 0.974 30.451 29.762 -0.474 0.000 1.981 342 H HN 2.694 nan 8.280 nan 0.000 0.527 343 G N 2.578 111.041 108.800 -0.563 0.000 2.499 343 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.232 343 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.232 343 G C 1.364 176.187 174.900 -0.128 0.000 1.251 343 G CA 0.417 45.280 45.100 -0.395 0.000 0.917 343 G HN 1.350 nan 8.290 nan 0.000 0.580 344 I N -2.407 118.092 120.570 -0.119 0.000 2.454 344 I HA 0.012 4.179 4.170 -0.006 0.000 0.254 344 I C 1.760 177.787 176.117 -0.150 0.000 1.156 344 I CA 2.102 63.322 61.300 -0.133 0.000 1.433 344 I CB -0.334 37.524 38.000 -0.238 0.000 1.082 344 I HN 0.477 nan 8.210 nan 0.000 0.432 345 H N 0.705 119.758 119.070 -0.028 0.000 2.517 345 H HA 0.199 4.751 4.556 -0.006 0.000 0.282 345 H C 0.105 175.459 175.328 0.043 0.000 1.023 345 H CA -0.513 55.542 56.048 0.012 0.000 1.169 345 H CB -0.248 29.497 29.762 -0.029 0.000 1.454 345 H HN 0.350 nan 8.280 nan 0.000 0.556 346 F N 2.042 121.983 119.950 -0.016 0.000 2.623 346 F HA -0.111 4.412 4.527 -0.007 0.000 0.386 346 F C 0.910 176.689 175.800 -0.035 0.000 1.068 346 F CA -0.376 57.586 58.000 -0.063 0.000 1.265 346 F CB 0.367 39.311 39.000 -0.093 0.000 1.026 346 F HN 0.130 nan 8.300 nan 0.000 0.568 347 C N 8.893 127.738 119.300 -0.758 0.000 2.106 347 C HA -0.115 4.342 4.460 -0.006 0.000 0.402 347 C C 1.758 176.496 174.990 -0.419 0.000 1.548 347 C CA 0.005 58.698 59.018 -0.543 0.000 1.432 347 C CB -1.859 25.523 27.740 -0.596 0.000 2.584 347 C HN 1.025 nan 8.230 nan 0.000 0.604 348 L N 6.093 127.151 121.223 -0.274 0.000 2.141 348 L HA 0.173 4.510 4.340 -0.006 0.000 0.209 348 L C 2.149 178.784 176.870 -0.392 0.000 1.094 348 L CA 2.424 57.066 54.840 -0.330 0.000 0.763 348 L CB -0.481 41.305 42.059 -0.455 0.000 0.908 348 L HN 0.850 nan 8.230 nan 0.000 0.437 349 G N -1.907 106.692 108.800 -0.336 0.000 3.383 349 G HA2 0.261 4.218 3.960 -0.006 0.000 0.251 349 G HA3 0.261 4.218 3.960 -0.006 0.000 0.251 349 G C 1.357 176.104 174.900 -0.255 0.000 1.203 349 G CA 0.392 45.377 45.100 -0.192 0.000 0.852 349 G HN 0.537 nan 8.290 nan 0.000 0.531 350 A N 0.465 122.984 122.820 -0.501 0.000 1.877 350 A HA -0.152 4.165 4.320 -0.006 0.000 0.216 350 A C 2.143 179.491 177.584 -0.392 0.000 1.186 350 A CA 1.914 53.362 52.037 -0.982 0.000 0.620 350 A CB -0.365 17.973 19.000 -1.103 0.000 0.822 350 A HN 0.463 nan 8.150 nan 0.000 0.443 351 Q N -0.952 118.766 119.800 -0.137 0.000 2.079 351 Q HA -0.170 4.167 4.340 -0.006 0.000 0.200 351 Q C 2.013 178.031 176.000 0.030 0.000 0.974 351 Q CA 1.679 57.481 55.803 -0.001 0.000 0.840 351 Q CB -0.244 28.520 28.738 0.044 0.000 0.898 351 Q HN 0.519 nan 8.270 nan 0.000 0.430 352 L N 0.776 122.025 121.223 0.044 0.000 2.017 352 L HA -0.091 4.246 4.340 -0.006 0.000 0.208 352 L C 2.248 179.158 176.870 0.066 0.000 1.073 352 L CA 2.295 57.176 54.840 0.068 0.000 0.745 352 L CB -0.967 41.164 42.059 0.119 0.000 0.894 352 L HN 0.266 nan 8.230 nan 0.000 0.432 353 A N -0.440 122.421 122.820 0.068 0.000 1.902 353 A HA -0.227 4.089 4.320 -0.006 0.000 0.217 353 A C 2.422 180.115 177.584 0.182 0.000 1.181 353 A CA 1.844 53.968 52.037 0.145 0.000 0.623 353 A CB -0.551 18.605 19.000 0.260 0.000 0.818 353 A HN 0.504 nan 8.150 nan 0.000 0.443 354 R N -1.203 119.414 120.500 0.194 0.000 2.083 354 R HA -0.127 4.209 4.340 -0.006 0.000 0.237 354 R C 2.148 178.522 176.300 0.124 0.000 1.137 354 R CA 1.496 57.710 56.100 0.191 0.000 0.951 354 R CB -0.575 29.841 30.300 0.193 0.000 0.851 354 R HN 0.497 nan 8.270 nan 0.000 0.434 355 L N 1.603 122.882 121.223 0.093 0.000 1.994 355 L HA -0.169 4.168 4.340 -0.006 0.000 0.208 355 L C 1.731 178.640 176.870 0.064 0.000 1.071 355 L CA 1.864 56.745 54.840 0.069 0.000 0.745 355 L CB -0.439 41.651 42.059 0.052 0.000 0.892 355 L HN 0.130 nan 8.230 nan 0.000 0.431 356 E N -0.567 119.668 120.200 0.058 0.000 2.085 356 E HA -0.197 4.149 4.350 -0.006 0.000 0.194 356 E C 2.057 178.693 176.600 0.059 0.000 0.994 356 E CA 1.101 57.524 56.400 0.038 0.000 0.801 356 E CB -0.599 29.113 29.700 0.021 0.000 0.743 356 E HN 0.705 nan 8.360 nan 0.000 0.453 357 G N 1.924 110.782 108.800 0.097 0.000 2.421 357 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.216 357 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.216 357 G C 1.597 176.586 174.900 0.148 0.000 1.171 357 G CA 1.147 46.326 45.100 0.131 0.000 0.775 357 G HN 0.260 nan 8.290 nan 0.000 0.543 358 R N -0.013 120.562 120.500 0.125 0.000 2.075 358 R HA 0.077 4.414 4.340 -0.006 0.000 0.232 358 R C 2.308 178.679 176.300 0.119 0.000 1.126 358 R CA 1.377 57.548 56.100 0.118 0.000 0.963 358 R CB -0.914 29.436 30.300 0.083 0.000 0.858 358 R HN 0.197 nan 8.270 nan 0.000 0.435 359 V N 1.993 121.965 119.914 0.097 0.000 2.233 359 V HA -0.263 3.854 4.120 -0.006 0.000 0.247 359 V C 2.806 178.979 176.094 0.131 0.000 1.050 359 V CA 2.160 64.516 62.300 0.094 0.000 1.010 359 V CB -0.932 30.926 31.823 0.059 0.000 0.637 359 V HN 0.597 nan 8.190 nan 0.000 0.444 360 A N -0.117 122.772 122.820 0.116 0.000 1.865 360 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 360 A C 2.173 179.961 177.584 0.340 0.000 1.191 360 A CA 2.212 54.349 52.037 0.166 0.000 0.623 360 A CB -0.583 18.420 19.000 0.005 0.000 0.826 360 A HN 0.525 nan 8.150 nan 0.000 0.444 361 I N -0.607 120.134 120.570 0.286 0.000 2.233 361 I HA -0.115 4.052 4.170 -0.006 0.000 0.243 361 I C 2.746 179.080 176.117 0.362 0.000 1.093 361 I CA 0.954 62.466 61.300 0.354 0.000 1.380 361 I CB -0.791 37.405 38.000 0.326 0.000 1.067 361 I HN 0.385 nan 8.210 nan 0.000 0.413 362 G N 1.073 110.024 108.800 0.253 0.000 2.459 362 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.217 362 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.217 362 G C 1.825 176.842 174.900 0.194 0.000 1.183 362 G CA 0.455 45.675 45.100 0.200 0.000 0.776 362 G HN 0.176 nan 8.290 nan 0.000 0.552 363 R N -0.324 120.282 120.500 0.176 0.000 2.092 363 R HA 0.021 4.357 4.340 -0.006 0.000 0.231 363 R C 2.505 178.866 176.300 0.102 0.000 1.119 363 R CA 0.926 57.109 56.100 0.137 0.000 0.970 363 R CB -0.934 29.452 30.300 0.143 0.000 0.864 363 R HN 0.428 nan 8.270 nan 0.000 0.440 364 L N 0.357 121.651 121.223 0.117 0.000 1.970 364 L HA -0.151 4.186 4.340 -0.006 0.000 0.212 364 L C 1.986 178.763 176.870 -0.155 0.000 1.071 364 L CA 1.855 56.628 54.840 -0.113 0.000 0.751 364 L CB -0.796 41.143 42.059 -0.200 0.000 0.889 364 L HN -0.029 nan 8.230 nan 0.000 0.432 365 F N -0.234 119.712 119.950 -0.005 0.000 2.293 365 F HA -0.059 4.466 4.527 -0.003 0.000 0.300 365 F C 2.435 178.235 175.800 0.000 0.000 1.086 365 F CA 1.116 59.114 58.000 -0.002 0.000 1.375 365 F CB -0.907 38.107 39.000 0.023 0.000 1.045 365 F HN 0.236 nan 8.300 nan 0.000 0.516 366 A N -0.342 122.573 122.820 0.158 0.000 1.898 366 A HA -0.232 4.085 4.320 -0.006 0.000 0.216 366 A C 1.862 179.467 177.584 0.035 0.000 1.181 366 A CA 2.142 54.232 52.037 0.089 0.000 0.620 366 A CB -0.903 18.145 19.000 0.081 0.000 0.819 366 A HN 0.342 nan 8.150 nan 0.000 0.442 367 D N -1.113 119.287 120.400 0.001 0.000 2.123 367 D HA -0.046 4.591 4.640 -0.006 0.000 0.200 367 D C 0.763 177.024 176.300 -0.065 0.000 0.976 367 D CA 0.773 54.753 54.000 -0.034 0.000 0.831 367 D CB 0.137 40.905 40.800 -0.054 0.000 0.974 367 D HN 0.119 nan 8.370 nan 0.000 0.469 368 R N 0.322 120.753 120.500 -0.114 0.000 2.724 368 R HA 0.217 4.554 4.340 -0.006 0.000 0.284 368 R C -2.051 174.170 176.300 -0.133 0.000 1.481 368 R CA -1.362 54.651 56.100 -0.145 0.000 1.652 368 R CB 0.920 31.083 30.300 -0.229 0.000 1.175 368 R HN 0.268 nan 8.270 nan 0.000 0.613 369 P HA -0.051 nan 4.420 nan 0.000 0.234 369 P C 0.232 177.543 177.300 0.019 0.000 1.167 369 P CA 0.798 63.914 63.100 0.027 0.000 0.763 369 P CB 0.495 32.223 31.700 0.047 0.000 0.835 370 E N -0.565 119.617 120.200 -0.029 0.000 2.444 370 E HA 0.092 4.439 4.350 -0.006 0.000 0.191 370 E C 0.453 177.018 176.600 -0.059 0.000 1.041 370 E CA -0.663 55.722 56.400 -0.026 0.000 0.883 370 E CB -0.180 29.504 29.700 -0.027 0.000 1.024 370 E HN 0.111 nan 8.360 nan 0.000 0.470 371 L N 1.537 122.682 121.223 -0.130 0.000 2.559 371 L HA 0.050 4.387 4.340 -0.006 0.000 0.282 371 L C -0.415 176.401 176.870 -0.091 0.000 1.232 371 L CA 0.551 55.281 54.840 -0.184 0.000 0.885 371 L CB 0.395 42.207 42.059 -0.412 0.000 1.131 371 L HN -0.009 nan 8.230 nan 0.000 0.498 372 A N 5.161 127.938 122.820 -0.073 0.000 2.572 372 A HA 0.550 4.866 4.320 -0.006 0.000 0.295 372 A C -0.975 176.590 177.584 -0.031 0.000 1.072 372 A CA -0.841 51.180 52.037 -0.027 0.000 0.691 372 A CB 0.716 19.708 19.000 -0.013 0.000 1.291 372 A HN 0.719 nan 8.150 nan 0.000 0.404 373 L N 0.933 122.150 121.223 -0.010 0.000 2.514 373 L HA 0.228 4.564 4.340 -0.006 0.000 0.280 373 L C 1.397 178.257 176.870 -0.016 0.000 1.223 373 L CA 0.395 55.228 54.840 -0.011 0.000 0.864 373 L CB 1.204 43.265 42.059 0.003 0.000 1.118 373 L HN 0.951 nan 8.230 nan 0.000 0.494 374 A N 3.707 126.515 122.820 -0.021 0.000 2.348 374 A HA 0.375 4.692 4.320 -0.006 0.000 0.224 374 A C 0.124 177.699 177.584 -0.015 0.000 1.227 374 A CA 0.081 52.106 52.037 -0.020 0.000 0.885 374 A CB 0.072 19.056 19.000 -0.026 0.000 0.933 374 A HN 0.483 nan 8.150 nan 0.000 0.506 375 V N -4.430 115.477 119.914 -0.012 0.000 3.141 375 V HA 0.901 5.018 4.120 -0.006 0.000 0.312 375 V C 0.395 176.490 176.094 0.001 0.000 1.157 375 V CA -0.542 61.754 62.300 -0.006 0.000 1.041 375 V CB 0.803 32.620 31.823 -0.009 0.000 1.071 375 V HN 0.392 nan 8.190 nan 0.000 0.441 376 G N 0.027 108.830 108.800 0.005 0.000 2.544 376 G HA2 0.340 4.297 3.960 -0.006 0.000 0.242 376 G HA3 0.340 4.297 3.960 -0.006 0.000 0.242 376 G C 0.569 175.481 174.900 0.020 0.000 1.247 376 G CA -0.227 44.880 45.100 0.012 0.000 0.840 376 G HN 1.075 nan 8.290 nan 0.000 0.578 377 L N 0.721 121.961 121.223 0.028 0.000 2.081 377 L HA -0.142 4.195 4.340 -0.006 0.000 0.212 377 L C 2.612 179.519 176.870 0.062 0.000 1.080 377 L CA 2.245 57.114 54.840 0.047 0.000 0.754 377 L CB -0.151 41.937 42.059 0.048 0.000 0.893 377 L HN 0.847 nan 8.230 nan 0.000 0.433 378 D N -1.175 119.254 120.400 0.048 0.000 2.371 378 D HA -0.202 4.435 4.640 -0.006 0.000 0.221 378 D C 1.210 177.542 176.300 0.053 0.000 0.986 378 D CA 0.677 54.709 54.000 0.054 0.000 0.899 378 D CB -0.039 40.784 40.800 0.038 0.000 0.902 378 D HN 0.516 nan 8.370 nan 0.000 0.530 379 E N 0.095 120.319 120.200 0.039 0.000 2.472 379 E HA 0.179 4.525 4.350 -0.006 0.000 0.196 379 E C 0.445 177.057 176.600 0.019 0.000 1.033 379 E CA -0.292 56.125 56.400 0.027 0.000 0.886 379 E CB 0.576 30.284 29.700 0.012 0.000 0.944 379 E HN 0.304 nan 8.360 nan 0.000 0.492 380 L N 2.029 123.266 121.223 0.024 0.000 2.455 380 L HA 0.071 4.407 4.340 -0.006 0.000 0.272 380 L C -0.129 176.736 176.870 -0.008 0.000 1.174 380 L CA -0.206 54.616 54.840 -0.030 0.000 0.869 380 L CB 0.582 42.610 42.059 -0.051 0.000 1.130 380 L HN -0.127 nan 8.230 nan 0.000 0.474 381 V N 3.959 123.822 119.914 -0.085 0.000 2.398 381 V HA 0.306 4.423 4.120 -0.006 0.000 0.286 381 V C -0.426 175.588 176.094 -0.133 0.000 1.026 381 V CA -0.579 61.706 62.300 -0.026 0.000 0.868 381 V CB 1.180 32.986 31.823 -0.028 0.000 0.982 381 V HN 0.372 nan 8.190 nan 0.000 0.443 382 Y N 3.081 123.394 120.300 0.022 0.000 2.419 382 Y HA 0.541 5.088 4.550 -0.006 0.000 0.328 382 Y C 0.983 176.852 175.900 -0.052 0.000 1.162 382 Y CA -0.702 57.409 58.100 0.018 0.000 1.174 382 Y CB 1.148 39.653 38.460 0.074 0.000 1.228 382 Y HN 0.495 nan 8.280 nan 0.000 0.473 383 R N 1.907 122.461 120.500 0.089 0.000 2.590 383 R HA 0.200 4.537 4.340 -0.006 0.000 0.274 383 R C -0.483 175.665 176.300 -0.252 0.000 1.061 383 R CA -0.207 55.858 56.100 -0.058 0.000 1.081 383 R CB 0.357 30.654 30.300 -0.006 0.000 0.984 383 R HN 0.546 nan 8.270 nan 0.000 0.448 384 R N 1.399 121.582 120.500 -0.528 0.000 2.220 384 R HA 0.179 4.516 4.340 -0.006 0.000 0.340 384 R C -0.437 175.523 176.300 -0.566 0.000 1.076 384 R CA -0.091 55.316 56.100 -1.155 0.000 0.920 384 R CB 1.179 30.792 30.300 -1.145 0.000 1.062 384 R HN 0.410 nan 8.270 nan 0.000 0.469 385 S N 0.579 116.080 115.700 -0.332 0.000 2.543 385 S HA 0.130 4.596 4.470 -0.006 0.000 0.271 385 S C 0.670 175.530 174.600 0.433 0.000 1.148 385 S CA -0.757 57.498 58.200 0.090 0.000 0.914 385 S CB 1.555 64.820 63.200 0.109 0.000 1.096 385 S HN 0.652 nan 8.310 nan 0.000 0.471 386 T N 2.377 117.157 114.554 0.377 0.000 3.148 386 T HA 0.144 4.490 4.350 -0.006 0.000 0.253 386 T C 1.223 176.106 174.700 0.305 0.000 1.134 386 T CA 0.483 62.830 62.100 0.412 0.000 1.051 386 T CB -0.047 68.903 68.868 0.135 0.000 0.959 386 T HN 0.403 nan 8.240 nan 0.000 0.525 387 L N 1.341 122.713 121.223 0.247 0.000 2.445 387 L HA 0.504 4.841 4.340 -0.006 0.000 0.207 387 L C 0.376 177.367 176.870 0.202 0.000 1.053 387 L CA 0.306 55.259 54.840 0.188 0.000 0.841 387 L CB 0.917 43.057 42.059 0.135 0.000 1.074 387 L HN 0.318 nan 8.230 nan 0.000 0.479 388 V N -1.252 118.790 119.914 0.213 0.000 2.769 388 V HA 0.622 4.738 4.120 -0.006 0.000 0.312 388 V C -0.404 175.827 176.094 0.228 0.000 1.061 388 V CA -0.853 61.566 62.300 0.197 0.000 0.931 388 V CB 1.675 33.597 31.823 0.166 0.000 1.010 388 V HN 0.325 nan 8.190 nan 0.000 0.433 389 R N 2.914 123.538 120.500 0.206 0.000 2.233 389 R HA 0.744 5.081 4.340 -0.006 0.000 0.334 389 R C -0.103 176.352 176.300 0.259 0.000 1.037 389 R CA 0.509 56.731 56.100 0.204 0.000 0.920 389 R CB 0.640 31.017 30.300 0.128 0.000 1.137 389 R HN 1.341 nan 8.270 nan 0.000 0.492 390 G N 3.877 112.875 108.800 0.331 0.000 2.731 390 G HA2 0.362 4.318 3.960 -0.006 0.000 0.298 390 G HA3 0.362 4.318 3.960 -0.006 0.000 0.298 390 G C -1.190 173.817 174.900 0.179 0.000 1.424 390 G CA -0.835 44.415 45.100 0.250 0.000 1.029 390 G HN 0.453 nan 8.290 nan 0.000 0.518 391 L N 1.429 122.621 121.223 -0.053 0.000 2.456 391 L HA 0.170 4.507 4.340 -0.006 0.000 0.272 391 L C 1.895 178.668 176.870 -0.162 0.000 1.189 391 L CA -0.288 54.343 54.840 -0.348 0.000 0.846 391 L CB 1.552 43.408 42.059 -0.338 0.000 1.111 391 L HN 0.631 nan 8.230 nan 0.000 0.475 392 S N 2.292 117.880 115.700 -0.187 0.000 2.377 392 S HA 0.121 4.588 4.470 -0.006 0.000 0.223 392 S C 0.705 175.238 174.600 -0.112 0.000 1.030 392 S CA 0.833 58.964 58.200 -0.115 0.000 0.970 392 S CB 0.171 63.311 63.200 -0.100 0.000 0.830 392 S HN 0.611 nan 8.310 nan 0.000 0.473 393 R N -0.567 119.857 120.500 -0.127 0.000 2.739 393 R HA 0.451 4.788 4.340 -0.006 0.000 0.271 393 R C -1.381 174.856 176.300 -0.105 0.000 1.010 393 R CA -0.336 55.706 56.100 -0.097 0.000 0.897 393 R CB 1.668 31.919 30.300 -0.081 0.000 1.236 393 R HN 0.238 nan 8.270 nan 0.000 0.466 394 M N 2.899 122.457 119.600 -0.070 0.000 1.996 394 M HA 0.360 4.837 4.480 -0.006 0.000 0.268 394 M C -2.667 173.607 176.300 -0.044 0.000 0.888 394 M CA -1.874 53.389 55.300 -0.061 0.000 0.939 394 M CB 1.820 34.393 32.600 -0.045 0.000 1.736 394 M HN 0.171 nan 8.290 nan 0.000 0.407 395 P HA 0.082 nan 4.420 nan 0.000 0.266 395 P C -0.911 176.367 177.300 -0.037 0.000 1.215 395 P CA -0.031 63.046 63.100 -0.037 0.000 0.763 395 P CB 0.431 32.111 31.700 -0.033 0.000 0.806 396 V N 1.017 120.905 119.914 -0.043 0.000 3.102 396 V HA 0.755 4.871 4.120 -0.006 0.000 0.312 396 V C -0.561 175.499 176.094 -0.056 0.000 1.135 396 V CA -0.684 61.584 62.300 -0.054 0.000 1.022 396 V CB 2.289 34.066 31.823 -0.077 0.000 1.056 396 V HN 0.273 nan 8.190 nan 0.000 0.436 397 T N 4.008 118.525 114.554 -0.061 0.000 2.786 397 T HA 0.437 4.784 4.350 -0.006 0.000 0.283 397 T C 0.891 175.540 174.700 -0.085 0.000 0.992 397 T CA -0.544 61.519 62.100 -0.061 0.000 0.954 397 T CB 1.425 70.266 68.868 -0.045 0.000 0.934 397 T HN 0.651 nan 8.240 nan 0.000 0.440 398 M N 1.735 121.279 119.600 -0.094 0.000 2.200 398 M HA 0.164 4.640 4.480 -0.006 0.000 0.265 398 M C 1.554 177.787 176.300 -0.112 0.000 1.066 398 M CA 1.078 56.301 55.300 -0.127 0.000 1.127 398 M CB -1.613 30.912 32.600 -0.126 0.000 1.379 398 M HN 0.988 nan 8.290 nan 0.000 0.420 399 G N 1.288 110.041 108.800 -0.078 0.000 2.796 399 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.226 399 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.226 399 G C -2.710 172.154 174.900 -0.060 0.000 1.381 399 G CA -0.792 44.271 45.100 -0.061 0.000 0.867 399 G HN 0.253 nan 8.290 nan 0.000 0.552 400 P HA 0.318 nan 4.420 nan 0.000 0.277 400 P C 0.023 177.297 177.300 -0.043 0.000 1.240 400 P CA -0.369 62.707 63.100 -0.039 0.000 0.798 400 P CB 0.606 32.290 31.700 -0.027 0.000 0.979 401 R N 0.724 121.201 120.500 -0.039 0.000 2.590 401 R HA 0.205 4.542 4.340 -0.006 0.000 0.274 401 R C 0.955 177.241 176.300 -0.023 0.000 1.061 401 R CA -0.154 55.925 56.100 -0.036 0.000 1.081 401 R CB -0.027 30.256 30.300 -0.029 0.000 0.984 401 R HN 0.483 nan 8.270 nan 0.000 0.448 402 S N 0.735 116.423 115.700 -0.019 0.000 2.584 402 S HA 0.336 4.803 4.470 -0.006 0.000 0.270 402 S C 0.024 174.622 174.600 -0.004 0.000 1.346 402 S CA -0.267 57.929 58.200 -0.007 0.000 1.018 402 S CB 0.736 63.936 63.200 0.001 0.000 0.899 402 S HN 0.632 nan 8.310 nan 0.000 0.542 403 A N 0.000 122.820 122.820 -0.000 0.000 2.254 403 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 403 A CA 0.000 52.037 52.037 0.001 0.000 0.836 403 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 403 A HN 0.000 nan 8.150 nan 0.000 0.486