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 2z1b_1_B DATA FIRST_RESID 5 DATA SEQUENCE SVLHSGYFHP LLRSWQTAAS TVSASNLIYP IFVTDVPDDV QPIASLPGVA DATA SEQUENCE RYGVNQLEEM LRPLVEAGLR CVLIFGVPSR VPKDEQGSAA DSEDSPTIEA DATA SEQUENCE VRLLRKTFPS LLVACDVCLC PYTSHGHCGL LSEXXXXLSE ESRQRLAEVA DATA SEQUENCE LAYAKAGCQV VAPSDMMDGR VEAIKAALLK HGLGNRVSVM SYSAKFASCF DATA SEQUENCE YGPFRDAAQS SPAFGDRRCY QLPPGARGLA LRAVARDIQE GADMLMVKPG DATA SEQUENCE LPYLDMVREV KDKHPELPLA VYQVSGEFAM LWHGAQAGAF DLRTAVLETM DATA SEQUENCE TAFRRAGADI IITYFAPQLL KWLK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.612 174.600 0.019 0.000 1.055 5 S CA 0.000 58.209 58.200 0.015 0.000 1.107 5 S CB 0.000 63.211 63.200 0.019 0.000 0.593 6 V N 0.793 120.715 119.914 0.013 0.000 3.295 6 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 6 V C 0.699 176.818 176.094 0.043 0.000 1.068 6 V CA -0.544 61.765 62.300 0.016 0.000 1.062 6 V CB 1.083 32.896 31.823 -0.017 0.000 1.162 6 V HN 0.714 nan 8.190 nan 0.000 0.456 7 L N -2.297 118.964 121.223 0.062 0.000 2.249 7 L HA 0.244 4.584 4.340 -0.000 0.000 0.204 7 L C 2.178 179.008 176.870 -0.066 0.000 1.135 7 L CA 0.345 55.227 54.840 0.070 0.000 1.070 7 L CB -0.658 41.499 42.059 0.164 0.000 2.194 7 L HN 0.777 nan 8.230 nan 0.000 0.504 8 H N 1.526 120.446 119.070 -0.249 0.000 2.266 8 H HA -0.300 4.256 4.556 -0.000 0.000 0.274 8 H C 2.260 177.274 175.328 -0.524 0.000 1.140 8 H CA 2.612 58.360 56.048 -0.499 0.000 1.186 8 H CB -0.529 29.075 29.762 -0.263 0.000 1.412 8 H HN 0.439 nan 8.280 nan 0.000 0.513 9 S N -0.525 115.083 115.700 -0.153 0.000 2.571 9 S HA -0.085 4.385 4.470 -0.000 0.000 0.245 9 S C 2.253 176.985 174.600 0.221 0.000 0.976 9 S CA 0.696 58.857 58.200 -0.065 0.000 0.954 9 S CB -0.562 62.563 63.200 -0.124 0.000 0.756 9 S HN 0.606 nan 8.310 nan 0.000 0.535 10 G N 0.140 108.922 108.800 -0.031 0.000 2.494 10 G HA2 0.254 4.214 3.960 -0.000 0.000 0.216 10 G HA3 0.254 4.214 3.960 -0.000 0.000 0.216 10 G C 0.810 175.789 174.900 0.132 0.000 1.140 10 G CA 0.713 45.856 45.100 0.073 0.000 0.801 10 G HN 0.740 nan 8.290 nan 0.000 0.536 11 Y N -2.165 118.224 120.300 0.147 0.000 3.034 11 Y HA 0.404 4.954 4.550 -0.000 0.000 0.139 11 Y C 1.793 177.531 175.900 -0.270 0.000 0.876 11 Y CA -0.608 57.457 58.100 -0.058 0.000 1.866 11 Y CB -0.738 37.700 38.460 -0.037 0.000 1.273 11 Y HN 0.276 nan 8.280 nan 0.000 0.317 12 F N 0.212 120.234 119.950 0.121 0.000 3.068 12 F HA -0.356 4.171 4.527 -0.000 0.000 0.304 12 F C -0.271 175.592 175.800 0.104 0.000 0.759 12 F CA 1.828 59.864 58.000 0.061 0.000 0.953 12 F CB -2.101 36.870 39.000 -0.049 0.000 1.355 12 F HN 0.688 nan 8.300 nan 0.000 0.368 13 H N 0.806 119.545 119.070 -0.551 0.000 3.099 13 H HA 0.218 4.774 4.556 -0.000 0.000 0.342 13 H C -2.283 172.833 175.328 -0.353 0.000 1.054 13 H CA -0.948 54.815 56.048 -0.474 0.000 1.328 13 H CB 2.013 31.339 29.762 -0.728 0.000 1.876 13 H HN -0.234 nan 8.280 nan 0.000 0.495 14 P HA -0.278 nan 4.420 nan 0.000 0.226 14 P C 1.583 178.759 177.300 -0.207 0.000 1.154 14 P CA 1.346 64.218 63.100 -0.380 0.000 0.918 14 P CB 0.521 31.946 31.700 -0.458 0.000 0.790 15 L N -1.144 120.017 121.223 -0.102 0.000 1.973 15 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 15 L C 2.563 179.196 176.870 -0.394 0.000 1.073 15 L CA 1.678 56.416 54.840 -0.170 0.000 0.746 15 L CB -1.657 40.260 42.059 -0.236 0.000 0.891 15 L HN -0.208 nan 8.230 nan 0.000 0.433 16 L N 0.123 121.078 121.223 -0.446 0.000 2.064 16 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 16 L C 2.792 179.603 176.870 -0.098 0.000 1.077 16 L CA 1.796 56.384 54.840 -0.421 0.000 0.766 16 L CB -1.069 40.718 42.059 -0.454 0.000 0.890 16 L HN 0.340 nan 8.230 nan 0.000 0.435 17 R N -1.474 118.982 120.500 -0.074 0.000 2.082 17 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 17 R C 2.394 178.719 176.300 0.041 0.000 1.136 17 R CA 1.738 57.835 56.100 -0.006 0.000 0.935 17 R CB -1.106 29.161 30.300 -0.054 0.000 0.842 17 R HN 0.396 nan 8.270 nan 0.000 0.430 18 S N 0.155 115.881 115.700 0.043 0.000 2.374 18 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 18 S C 1.695 176.444 174.600 0.249 0.000 1.037 18 S CA 1.282 59.554 58.200 0.119 0.000 1.024 18 S CB -0.246 63.035 63.200 0.135 0.000 0.861 18 S HN 0.382 nan 8.310 nan 0.000 0.456 19 W N 1.548 122.846 121.300 -0.003 0.000 2.354 19 W HA 0.016 4.676 4.660 -0.000 0.000 0.315 19 W C 2.733 179.255 176.519 0.005 0.000 1.206 19 W CA 0.957 58.302 57.345 0.000 0.000 1.290 19 W CB -1.620 27.840 29.460 0.001 0.000 1.152 19 W HN 0.388 nan 8.180 nan 0.000 0.489 20 Q N -0.253 119.714 119.800 0.278 0.000 2.268 20 Q HA -0.182 4.158 4.340 -0.000 0.000 0.210 20 Q C 1.149 177.210 176.000 0.102 0.000 0.988 20 Q CA 1.865 57.770 55.803 0.170 0.000 0.883 20 Q CB -0.597 28.230 28.738 0.149 0.000 0.911 20 Q HN 0.042 nan 8.270 nan 0.000 0.430 21 T N -0.246 114.361 114.554 0.088 0.000 3.377 21 T HA 0.719 5.069 4.350 -0.000 0.000 0.270 21 T C -0.472 174.254 174.700 0.042 0.000 1.586 21 T CA -0.036 62.090 62.100 0.043 0.000 1.487 21 T CB -0.463 68.412 68.868 0.010 0.000 0.994 21 T HN 0.324 nan 8.240 nan 0.000 0.689 22 A N 1.308 124.152 122.820 0.040 0.000 2.259 22 A HA 0.802 5.122 4.320 -0.000 0.000 0.278 22 A C 1.549 179.138 177.584 0.009 0.000 1.107 22 A CA 0.068 52.116 52.037 0.018 0.000 0.828 22 A CB -0.328 18.669 19.000 -0.005 0.000 1.111 22 A HN 1.858 nan 8.150 nan 0.000 0.498 23 A N -1.040 121.780 122.820 0.001 0.000 3.383 23 A HA -0.150 4.170 4.320 -0.000 0.000 0.264 23 A C 1.122 178.711 177.584 0.008 0.000 1.154 23 A CA 1.525 53.564 52.037 0.003 0.000 1.179 23 A CB -2.110 16.892 19.000 0.004 0.000 1.133 23 A HN 2.134 nan 8.150 nan 0.000 0.933 24 S N 0.536 116.241 115.700 0.009 0.000 3.315 24 S HA 0.497 4.967 4.470 -0.000 0.000 0.195 24 S C 0.096 174.702 174.600 0.009 0.000 1.394 24 S CA 0.817 59.023 58.200 0.009 0.000 0.983 24 S CB -0.301 62.900 63.200 0.002 0.000 1.370 24 S HN 1.180 nan 8.310 nan 0.000 0.491 25 T N 3.831 118.392 114.554 0.011 0.000 3.042 25 T HA 0.421 4.771 4.350 -0.000 0.000 0.356 25 T C -0.514 174.192 174.700 0.010 0.000 1.233 25 T CA -0.446 61.659 62.100 0.008 0.000 1.038 25 T CB -0.051 68.820 68.868 0.004 0.000 1.089 25 T HN 0.244 nan 8.240 nan 0.000 0.531 26 V N 4.860 124.781 119.914 0.011 0.000 2.389 26 V HA 0.545 4.665 4.120 -0.000 0.000 0.264 26 V C 0.586 176.686 176.094 0.010 0.000 1.049 26 V CA -0.448 61.861 62.300 0.014 0.000 0.932 26 V CB 0.681 32.514 31.823 0.018 0.000 1.011 26 V HN 0.833 nan 8.190 nan 0.000 0.475 27 S N 3.627 119.331 115.700 0.006 0.000 2.599 27 S HA 0.688 5.158 4.470 -0.000 0.000 0.287 27 S C 1.108 175.708 174.600 -0.001 0.000 1.105 27 S CA 0.027 58.229 58.200 0.004 0.000 0.899 27 S CB 2.050 65.249 63.200 -0.000 0.000 1.100 27 S HN 0.953 nan 8.310 nan 0.000 0.482 28 A N 1.912 124.732 122.820 -0.001 0.000 2.234 28 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 28 A C 1.847 179.420 177.584 -0.018 0.000 1.167 28 A CA 1.769 53.800 52.037 -0.009 0.000 0.698 28 A CB -1.008 17.986 19.000 -0.010 0.000 0.779 28 A HN 1.283 nan 8.150 nan 0.000 0.475 29 S N -0.739 114.951 115.700 -0.017 0.000 2.631 29 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 29 S C 1.087 175.668 174.600 -0.030 0.000 0.958 29 S CA 0.361 58.547 58.200 -0.023 0.000 0.920 29 S CB -0.243 62.946 63.200 -0.018 0.000 0.776 29 S HN 0.614 nan 8.310 nan 0.000 0.517 30 N N 1.738 120.420 118.700 -0.030 0.000 2.591 30 N HA 0.239 4.979 4.740 -0.000 0.000 0.200 30 N C 0.301 175.776 175.510 -0.059 0.000 1.040 30 N CA 0.045 53.069 53.050 -0.043 0.000 0.911 30 N CB -0.548 37.920 38.487 -0.033 0.000 1.259 30 N HN 0.349 nan 8.380 nan 0.000 0.438 31 L N 2.656 123.853 121.223 -0.044 0.000 2.737 31 L HA -0.004 4.336 4.340 -0.000 0.000 0.279 31 L C 0.049 176.890 176.870 -0.048 0.000 1.200 31 L CA 0.675 55.490 54.840 -0.042 0.000 0.952 31 L CB -0.316 41.734 42.059 -0.016 0.000 1.240 31 L HN 0.110 nan 8.230 nan 0.000 0.486 32 I N 4.376 124.906 120.570 -0.067 0.000 2.382 32 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 32 I C -0.464 175.651 176.117 -0.003 0.000 1.007 32 I CA -0.659 60.599 61.300 -0.071 0.000 1.142 32 I CB 1.455 39.362 38.000 -0.153 0.000 1.289 32 I HN 0.407 nan 8.210 nan 0.000 0.453 33 Y N 9.700 129.929 120.300 -0.120 0.000 2.316 33 Y HA 0.433 4.983 4.550 -0.000 0.000 0.331 33 Y C -2.512 173.333 175.900 -0.091 0.000 1.083 33 Y CA -2.895 55.151 58.100 -0.090 0.000 1.206 33 Y CB 1.137 39.556 38.460 -0.068 0.000 1.195 33 Y HN 0.321 nan 8.280 nan 0.000 0.497 34 P HA 0.351 nan 4.420 nan 0.000 0.293 34 P C -0.953 175.899 177.300 -0.748 0.000 1.300 34 P CA -0.186 62.713 63.100 -0.335 0.000 0.792 34 P CB 0.717 32.457 31.700 0.066 0.000 0.925 35 I N -0.572 119.669 120.570 -0.549 0.000 2.693 35 I HA 0.642 4.812 4.170 -0.000 0.000 0.303 35 I C -1.036 174.813 176.117 -0.446 0.000 1.025 35 I CA -1.108 59.871 61.300 -0.535 0.000 1.086 35 I CB 1.698 39.532 38.000 -0.278 0.000 1.268 35 I HN 0.022 nan 8.210 nan 0.000 0.440 36 F N 3.627 123.634 119.950 0.094 0.000 2.477 36 F HA 0.655 5.182 4.527 -0.000 0.000 0.335 36 F C -0.237 175.624 175.800 0.102 0.000 1.130 36 F CA -0.906 57.160 58.000 0.110 0.000 0.948 36 F CB 2.039 41.053 39.000 0.023 0.000 1.154 36 F HN 0.133 nan 8.300 nan 0.000 0.439 37 V N 2.219 122.297 119.914 0.273 0.000 2.588 37 V HA 0.687 4.807 4.120 -0.000 0.000 0.304 37 V C -0.138 176.032 176.094 0.127 0.000 1.042 37 V CA -0.793 61.611 62.300 0.173 0.000 0.877 37 V CB 2.025 33.922 31.823 0.123 0.000 0.996 37 V HN 0.862 nan 8.190 nan 0.000 0.425 38 T N -0.775 113.831 114.554 0.087 0.000 2.938 38 T HA 0.428 4.777 4.350 -0.000 0.000 0.285 38 T C 0.371 175.092 174.700 0.036 0.000 1.028 38 T CA -0.586 61.543 62.100 0.049 0.000 1.005 38 T CB 1.650 70.531 68.868 0.021 0.000 1.157 38 T HN 0.504 nan 8.240 nan 0.000 0.550 39 D N -0.079 120.334 120.400 0.022 0.000 2.264 39 D HA 0.049 4.689 4.640 -0.000 0.000 0.208 39 D C 0.475 176.781 176.300 0.011 0.000 0.966 39 D CA 0.461 54.470 54.000 0.015 0.000 0.864 39 D CB -0.334 40.472 40.800 0.009 0.000 0.933 39 D HN 0.342 nan 8.370 nan 0.000 0.499 40 V N 2.474 122.393 119.914 0.009 0.000 2.381 40 V HA 0.095 4.215 4.120 -0.000 0.000 0.257 40 V C -1.508 174.593 176.094 0.012 0.000 1.057 40 V CA -1.046 61.256 62.300 0.004 0.000 1.013 40 V CB 0.588 32.407 31.823 -0.007 0.000 1.069 40 V HN -0.037 nan 8.190 nan 0.000 0.484 41 P HA -0.028 nan 4.420 nan 0.000 0.239 41 P C 0.131 177.443 177.300 0.020 0.000 1.302 41 P CA -0.022 63.091 63.100 0.022 0.000 0.676 41 P CB 0.083 31.793 31.700 0.017 0.000 1.093 42 D N 0.496 120.907 120.400 0.019 0.000 2.999 42 D HA 0.095 4.735 4.640 -0.000 0.000 0.276 42 D C -0.587 175.713 176.300 0.001 0.000 1.481 42 D CA 1.608 55.617 54.000 0.015 0.000 1.095 42 D CB -1.323 39.484 40.800 0.012 0.000 1.165 42 D HN 0.196 nan 8.370 nan 0.000 0.599 43 D N 0.828 121.224 120.400 -0.007 0.000 2.141 43 D HA 0.042 4.682 4.640 -0.000 0.000 0.146 43 D C -1.346 174.915 176.300 -0.066 0.000 1.035 43 D CA -0.641 53.338 54.000 -0.034 0.000 0.976 43 D CB 0.197 40.980 40.800 -0.028 0.000 3.523 43 D HN 0.028 nan 8.370 nan 0.000 0.515 44 V N 1.759 121.599 119.914 -0.123 0.000 2.407 44 V HA 0.658 4.778 4.120 -0.000 0.000 0.278 44 V C -0.121 175.840 176.094 -0.221 0.000 1.037 44 V CA -0.369 61.780 62.300 -0.252 0.000 0.900 44 V CB 1.572 33.150 31.823 -0.410 0.000 0.983 44 V HN 0.508 nan 8.190 nan 0.000 0.459 45 Q N 6.229 125.900 119.800 -0.215 0.000 2.655 45 Q HA 0.359 4.699 4.340 -0.000 0.000 0.228 45 Q C -2.481 173.413 176.000 -0.176 0.000 1.186 45 Q CA -1.901 53.805 55.803 -0.161 0.000 1.004 45 Q CB 1.160 29.827 28.738 -0.117 0.000 1.242 45 Q HN 0.671 nan 8.270 nan 0.000 0.558 46 P HA -0.024 nan 4.420 nan 0.000 0.265 46 P C -0.428 176.788 177.300 -0.140 0.000 1.193 46 P CA 0.162 63.171 63.100 -0.151 0.000 0.765 46 P CB 0.867 32.491 31.700 -0.127 0.000 0.823 47 I N 2.722 123.203 120.570 -0.147 0.000 2.365 47 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 47 I C 1.739 177.754 176.117 -0.169 0.000 1.004 47 I CA -0.596 60.593 61.300 -0.186 0.000 1.311 47 I CB 0.522 38.373 38.000 -0.249 0.000 1.401 47 I HN 0.408 nan 8.210 nan 0.000 0.491 48 A N 5.113 127.843 122.820 -0.150 0.000 1.855 48 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 48 A C 2.174 179.687 177.584 -0.118 0.000 1.191 48 A CA 1.991 53.958 52.037 -0.117 0.000 0.613 48 A CB -0.627 18.319 19.000 -0.089 0.000 0.829 48 A HN 0.797 nan 8.150 nan 0.000 0.442 49 S N -0.780 114.843 115.700 -0.129 0.000 2.453 49 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 49 S C 0.715 175.224 174.600 -0.153 0.000 1.005 49 S CA 0.513 58.652 58.200 -0.101 0.000 0.949 49 S CB -0.373 62.770 63.200 -0.095 0.000 0.774 49 S HN 0.315 nan 8.310 nan 0.000 0.510 50 L N 2.626 123.688 121.223 -0.268 0.000 2.494 50 L HA 0.452 4.792 4.340 -0.000 0.000 0.251 50 L C -2.716 173.903 176.870 -0.419 0.000 1.119 50 L CA -2.357 52.221 54.840 -0.436 0.000 1.026 50 L CB 0.711 42.455 42.059 -0.526 0.000 1.370 50 L HN -0.011 nan 8.230 nan 0.000 0.426 51 P HA -0.098 nan 4.420 nan 0.000 0.267 51 P C 1.094 178.163 177.300 -0.385 0.000 1.175 51 P CA 1.237 63.977 63.100 -0.600 0.000 0.763 51 P CB 0.677 31.520 31.700 -1.429 0.000 0.795 52 G N 0.367 109.060 108.800 -0.178 0.000 2.412 52 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 52 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 52 G C 0.455 175.401 174.900 0.077 0.000 1.038 52 G CA 0.541 45.653 45.100 0.021 0.000 0.628 52 G HN 0.555 nan 8.290 nan 0.000 0.531 53 V N 0.830 120.734 119.914 -0.016 0.000 3.546 53 V HA 0.700 4.820 4.120 -0.000 0.000 0.296 53 V C 0.832 176.989 176.094 0.106 0.000 1.082 53 V CA 0.684 63.025 62.300 0.069 0.000 1.086 53 V CB 1.234 33.000 31.823 -0.095 0.000 1.174 53 V HN 2.019 nan 8.190 nan 0.000 0.464 54 A N 1.246 124.196 122.820 0.215 0.000 2.571 54 A HA 0.517 4.837 4.320 -0.000 0.000 0.296 54 A C -0.543 177.169 177.584 0.212 0.000 1.005 54 A CA -0.822 51.253 52.037 0.064 0.000 0.682 54 A CB 0.827 19.712 19.000 -0.192 0.000 1.292 54 A HN 0.664 nan 8.150 nan 0.000 0.420 55 R N 1.374 121.899 120.500 0.041 0.000 4.496 55 R HA 0.271 4.611 4.340 -0.000 0.000 0.211 55 R C -0.876 175.499 176.300 0.125 0.000 1.738 55 R CA -0.126 56.059 56.100 0.142 0.000 1.528 55 R CB -0.555 29.737 30.300 -0.013 0.000 1.414 55 R HN 0.609 nan 8.270 nan 0.000 0.812 56 Y N 0.113 120.462 120.300 0.081 0.000 2.914 56 Y HA -0.073 4.477 4.550 -0.000 0.000 0.348 56 Y C 1.666 177.601 175.900 0.058 0.000 1.278 56 Y CA 0.922 59.059 58.100 0.062 0.000 1.491 56 Y CB 0.147 38.648 38.460 0.068 0.000 1.334 56 Y HN 0.353 nan 8.280 nan 0.000 0.650 57 G N -0.178 108.723 108.800 0.169 0.000 2.489 57 G HA2 0.449 4.409 3.960 -0.000 0.000 0.327 57 G HA3 0.449 4.409 3.960 -0.000 0.000 0.327 57 G C 0.364 175.330 174.900 0.109 0.000 1.189 57 G CA -0.536 44.630 45.100 0.110 0.000 0.962 57 G HN 0.596 nan 8.290 nan 0.000 0.486 58 V N 1.369 121.328 119.914 0.076 0.000 2.248 58 V HA -0.416 3.704 4.120 -0.000 0.000 0.254 58 V C 2.444 178.575 176.094 0.062 0.000 1.050 58 V CA 2.685 65.020 62.300 0.060 0.000 1.063 58 V CB -1.406 30.439 31.823 0.035 0.000 0.688 58 V HN 0.851 nan 8.190 nan 0.000 0.474 59 N N 0.707 119.437 118.700 0.049 0.000 2.018 59 N HA -0.245 4.495 4.740 -0.000 0.000 0.197 59 N C 1.146 176.695 175.510 0.065 0.000 1.071 59 N CA 1.617 54.694 53.050 0.044 0.000 0.887 59 N CB -0.365 38.143 38.487 0.034 0.000 1.077 59 N HN 0.813 nan 8.380 nan 0.000 0.469 60 Q N 1.336 121.183 119.800 0.079 0.000 2.828 60 Q HA 0.030 4.370 4.340 -0.000 0.000 0.234 60 Q C 0.167 176.262 176.000 0.157 0.000 1.348 60 Q CA 0.201 56.069 55.803 0.108 0.000 0.878 60 Q CB 0.329 29.134 28.738 0.111 0.000 1.721 60 Q HN 0.412 nan 8.270 nan 0.000 0.550 61 L N 1.609 122.910 121.223 0.130 0.000 2.694 61 L HA 0.100 4.440 4.340 -0.000 0.000 0.228 61 L C 1.439 178.408 176.870 0.165 0.000 1.048 61 L CA 1.060 55.984 54.840 0.141 0.000 0.887 61 L CB 0.481 42.614 42.059 0.125 0.000 1.265 61 L HN 0.624 nan 8.230 nan 0.000 0.492 62 E N -0.804 119.487 120.200 0.152 0.000 2.438 62 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 62 E C 0.849 177.553 176.600 0.173 0.000 1.110 62 E CA 0.698 57.213 56.400 0.192 0.000 0.893 62 E CB -0.105 29.586 29.700 -0.016 0.000 0.990 62 E HN 0.514 nan 8.360 nan 0.000 0.490 63 E N -0.429 119.857 120.200 0.143 0.000 2.601 63 E HA 0.099 4.449 4.350 -0.000 0.000 0.219 63 E C 1.175 177.834 176.600 0.098 0.000 0.964 63 E CA 0.298 56.768 56.400 0.116 0.000 1.050 63 E CB 0.319 30.083 29.700 0.107 0.000 1.068 63 E HN 0.464 nan 8.360 nan 0.000 0.496 64 M N -1.107 118.531 119.600 0.063 0.000 2.730 64 M HA 0.193 4.673 4.480 -0.000 0.000 0.258 64 M C 1.186 177.449 176.300 -0.062 0.000 1.279 64 M CA 1.212 56.474 55.300 -0.062 0.000 1.183 64 M CB 0.206 32.611 32.600 -0.324 0.000 1.291 64 M HN -0.054 nan 8.290 nan 0.000 0.518 65 L N -0.415 120.800 121.223 -0.014 0.000 2.162 65 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 65 L C 2.653 179.471 176.870 -0.086 0.000 1.086 65 L CA 0.819 55.576 54.840 -0.138 0.000 0.778 65 L CB -0.876 40.971 42.059 -0.354 0.000 0.928 65 L HN 0.340 nan 8.230 nan 0.000 0.446 66 R N 1.265 121.864 120.500 0.166 0.000 2.168 66 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 66 R C -0.435 175.908 176.300 0.071 0.000 1.123 66 R CA 2.651 58.876 56.100 0.208 0.000 0.928 66 R CB -1.549 28.860 30.300 0.182 0.000 0.873 66 R HN 0.241 nan 8.270 nan 0.000 0.434 67 P HA -0.166 nan 4.420 nan 0.000 0.216 67 P C 1.282 178.560 177.300 -0.036 0.000 1.153 67 P CA 1.590 64.690 63.100 0.001 0.000 0.848 67 P CB -0.102 31.598 31.700 0.000 0.000 0.787 68 L N -0.471 120.707 121.223 -0.074 0.000 1.988 68 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 68 L C 2.819 179.621 176.870 -0.114 0.000 1.071 68 L CA 1.321 56.092 54.840 -0.114 0.000 0.744 68 L CB -1.559 40.405 42.059 -0.159 0.000 0.893 68 L HN -0.197 nan 8.230 nan 0.000 0.433 69 V N 0.019 119.836 119.914 -0.162 0.000 2.370 69 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 69 V C 2.636 178.696 176.094 -0.056 0.000 1.068 69 V CA 1.725 63.929 62.300 -0.160 0.000 1.061 69 V CB -0.588 31.073 31.823 -0.269 0.000 0.656 69 V HN 0.457 nan 8.190 nan 0.000 0.455 70 E N 0.249 120.435 120.200 -0.023 0.000 2.077 70 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 70 E C 2.366 178.958 176.600 -0.014 0.000 0.989 70 E CA 1.494 57.895 56.400 0.001 0.000 0.800 70 E CB -0.515 29.193 29.700 0.013 0.000 0.746 70 E HN 0.606 nan 8.360 nan 0.000 0.452 71 A N 0.171 122.972 122.820 -0.032 0.000 2.125 71 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 71 A C 1.586 179.149 177.584 -0.034 0.000 1.156 71 A CA 1.489 53.506 52.037 -0.034 0.000 0.671 71 A CB -0.325 18.644 19.000 -0.051 0.000 0.794 71 A HN 0.326 nan 8.150 nan 0.000 0.459 72 G N -1.804 106.970 108.800 -0.042 0.000 2.226 72 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.176 72 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.176 72 G C -0.121 174.746 174.900 -0.055 0.000 1.042 72 G CA 0.005 45.081 45.100 -0.039 0.000 0.732 72 G HN 0.737 nan 8.290 nan 0.000 0.494 73 L N -0.268 120.904 121.223 -0.085 0.000 2.467 73 L HA 0.662 5.002 4.340 -0.000 0.000 0.270 73 L C 1.522 178.343 176.870 -0.082 0.000 1.205 73 L CA 0.140 54.924 54.840 -0.093 0.000 0.828 73 L CB 0.541 42.524 42.059 -0.128 0.000 1.101 73 L HN 0.153 nan 8.230 nan 0.000 0.479 74 R N 1.617 122.077 120.500 -0.065 0.000 2.435 74 R HA 0.275 4.615 4.340 -0.000 0.000 0.221 74 R C -0.543 175.723 176.300 -0.057 0.000 0.885 74 R CA 0.202 56.269 56.100 -0.055 0.000 1.018 74 R CB -0.034 30.241 30.300 -0.042 0.000 1.259 74 R HN 0.670 nan 8.270 nan 0.000 0.597 75 C N 0.063 119.328 119.300 -0.058 0.000 3.291 75 C HA 0.781 5.241 4.460 -0.000 0.000 0.316 75 C C -1.484 173.474 174.990 -0.052 0.000 1.391 75 C CA -0.569 58.413 59.018 -0.060 0.000 1.394 75 C CB 1.766 29.466 27.740 -0.067 0.000 1.744 75 C HN 0.140 nan 8.230 nan 0.000 0.461 76 V N 1.754 121.627 119.914 -0.070 0.000 2.924 76 V HA 0.564 4.684 4.120 -0.000 0.000 0.300 76 V C -1.417 174.599 176.094 -0.130 0.000 1.227 76 V CA -0.614 61.637 62.300 -0.081 0.000 0.954 76 V CB 1.398 33.174 31.823 -0.078 0.000 1.055 76 V HN 0.932 nan 8.190 nan 0.000 0.429 77 L N 4.457 125.571 121.223 -0.181 0.000 2.280 77 L HA 0.623 4.963 4.340 -0.000 0.000 0.287 77 L C -1.026 175.633 176.870 -0.351 0.000 1.023 77 L CA -0.668 54.007 54.840 -0.274 0.000 0.819 77 L CB 1.565 43.459 42.059 -0.276 0.000 1.212 77 L HN 0.664 nan 8.230 nan 0.000 0.420 78 I N 4.661 125.034 120.570 -0.328 0.000 2.342 78 I HA 0.246 4.415 4.170 -0.000 0.000 0.291 78 I C -0.569 175.356 176.117 -0.320 0.000 1.010 78 I CA 0.321 61.490 61.300 -0.219 0.000 1.308 78 I CB 0.845 38.813 38.000 -0.054 0.000 1.400 78 I HN 0.231 nan 8.210 nan 0.000 0.488 79 F N 4.355 124.370 119.950 0.108 0.000 2.382 79 F HA 0.554 5.081 4.527 -0.000 0.000 0.361 79 F C 0.853 176.792 175.800 0.231 0.000 1.109 79 F CA -0.881 57.263 58.000 0.240 0.000 1.031 79 F CB 1.517 40.778 39.000 0.435 0.000 1.234 79 F HN 0.503 nan 8.300 nan 0.000 0.445 80 G N 2.412 111.409 108.800 0.330 0.000 2.364 80 G HA2 0.461 4.421 3.960 -0.000 0.000 0.267 80 G HA3 0.461 4.421 3.960 -0.000 0.000 0.267 80 G C -0.907 174.101 174.900 0.179 0.000 1.233 80 G CA -0.318 44.913 45.100 0.220 0.000 0.885 80 G HN 0.431 nan 8.290 nan 0.000 0.490 81 V N 6.154 126.142 119.914 0.122 0.000 2.289 81 V HA 0.271 4.391 4.120 -0.000 0.000 0.272 81 V C -1.953 174.159 176.094 0.031 0.000 1.026 81 V CA -1.482 60.847 62.300 0.047 0.000 0.807 81 V CB 1.573 33.387 31.823 -0.016 0.000 1.044 81 V HN 0.702 nan 8.190 nan 0.000 0.443 82 P HA 0.217 nan 4.420 nan 0.000 0.282 82 P C 0.280 177.587 177.300 0.012 0.000 1.262 82 P CA -0.030 63.086 63.100 0.026 0.000 0.773 82 P CB 1.526 33.248 31.700 0.037 0.000 0.879 83 S N 2.209 117.912 115.700 0.006 0.000 2.847 83 S HA 0.225 4.695 4.470 -0.000 0.000 0.254 83 S C 1.162 175.762 174.600 -0.001 0.000 1.039 83 S CA -0.421 57.777 58.200 -0.002 0.000 1.113 83 S CB 0.169 63.360 63.200 -0.015 0.000 1.092 83 S HN 0.395 nan 8.310 nan 0.000 0.620 84 R N 0.880 121.382 120.500 0.004 0.000 2.517 84 R HA 0.474 4.814 4.340 -0.000 0.000 0.265 84 R C -0.446 175.858 176.300 0.007 0.000 0.921 84 R CA 0.292 56.394 56.100 0.003 0.000 1.054 84 R CB 0.378 30.679 30.300 0.002 0.000 1.340 84 R HN 0.258 nan 8.270 nan 0.000 0.551 85 V N 2.312 122.234 119.914 0.013 0.000 2.743 85 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 85 V C -1.442 174.665 176.094 0.022 0.000 1.057 85 V CA -1.638 60.672 62.300 0.018 0.000 1.006 85 V CB 1.441 33.278 31.823 0.022 0.000 1.024 85 V HN 0.191 nan 8.190 nan 0.000 0.473 86 P HA 0.030 nan 4.420 nan 0.000 0.230 86 P C 0.375 177.702 177.300 0.044 0.000 1.291 86 P CA 0.736 63.854 63.100 0.030 0.000 0.702 86 P CB 0.258 31.977 31.700 0.030 0.000 0.903 87 K N -3.327 117.109 120.400 0.061 0.000 2.726 87 K HA 0.117 4.437 4.320 -0.000 0.000 0.189 87 K C -0.482 176.190 176.600 0.121 0.000 1.691 87 K CA -0.180 56.162 56.287 0.091 0.000 1.250 87 K CB 0.463 33.024 32.500 0.101 0.000 1.705 87 K HN 0.240 nan 8.250 nan 0.000 0.606 88 D N 1.045 121.511 120.400 0.111 0.000 10.804 88 D HA -0.179 4.461 4.640 -0.000 0.000 0.364 88 D C 0.036 176.452 176.300 0.194 0.000 3.053 88 D CA 1.563 55.638 54.000 0.125 0.000 2.493 88 D CB 0.139 41.001 40.800 0.103 0.000 1.114 88 D HN 0.323 nan 8.370 nan 0.000 0.990 89 E N -0.368 119.940 120.200 0.180 0.000 2.434 89 E HA 0.043 4.393 4.350 -0.000 0.000 0.207 89 E C 0.725 177.440 176.600 0.191 0.000 0.929 89 E CA 0.154 56.685 56.400 0.217 0.000 1.001 89 E CB 0.461 30.278 29.700 0.196 0.000 1.016 89 E HN 0.266 nan 8.360 nan 0.000 0.502 90 Q N 0.399 120.306 119.800 0.178 0.000 2.206 90 Q HA 0.208 4.548 4.340 -0.000 0.000 0.265 90 Q C 0.478 176.611 176.000 0.221 0.000 0.866 90 Q CA 0.132 56.112 55.803 0.295 0.000 1.073 90 Q CB 1.220 30.042 28.738 0.139 0.000 1.165 90 Q HN 0.352 nan 8.270 nan 0.000 0.465 91 G N 1.874 110.757 108.800 0.138 0.000 2.846 91 G HA2 -0.528 3.432 3.960 -0.000 0.000 0.317 91 G HA3 -0.528 3.432 3.960 -0.000 0.000 0.317 91 G C 0.609 175.561 174.900 0.087 0.000 1.210 91 G CA 1.672 46.825 45.100 0.088 0.000 0.972 91 G HN 0.979 nan 8.290 nan 0.000 0.567 92 S N -1.536 114.215 115.700 0.084 0.000 2.967 92 S HA -0.176 4.294 4.470 -0.000 0.000 0.297 92 S C 1.899 176.535 174.600 0.060 0.000 1.312 92 S CA 2.479 60.721 58.200 0.070 0.000 1.163 92 S CB -1.876 61.362 63.200 0.064 0.000 1.377 92 S HN 2.573 nan 8.310 nan 0.000 0.724 93 A N 0.243 123.102 122.820 0.065 0.000 2.195 93 A HA 0.767 5.087 4.320 -0.000 0.000 0.210 93 A C 1.954 179.574 177.584 0.061 0.000 1.165 93 A CA 0.894 52.964 52.037 0.056 0.000 0.806 93 A CB -0.396 18.641 19.000 0.060 0.000 0.847 93 A HN 1.694 nan 8.150 nan 0.000 0.482 94 A N -1.178 121.692 122.820 0.082 0.000 2.470 94 A HA 0.310 4.630 4.320 -0.000 0.000 0.251 94 A C 0.960 178.620 177.584 0.127 0.000 1.245 94 A CA 0.437 52.548 52.037 0.123 0.000 0.932 94 A CB 0.224 19.326 19.000 0.170 0.000 1.037 94 A HN 0.290 nan 8.150 nan 0.000 0.522 95 D N -0.784 119.662 120.400 0.077 0.000 2.716 95 D HA 0.075 4.715 4.640 -0.000 0.000 0.273 95 D C 0.961 177.265 176.300 0.007 0.000 1.024 95 D CA 0.465 54.500 54.000 0.058 0.000 0.944 95 D CB -0.204 40.637 40.800 0.068 0.000 1.186 95 D HN 0.254 nan 8.370 nan 0.000 0.485 96 S N 1.804 117.510 115.700 0.011 0.000 2.554 96 S HA -0.104 4.366 4.470 -0.000 0.000 0.290 96 S C 1.489 176.073 174.600 -0.026 0.000 1.309 96 S CA -0.043 58.156 58.200 -0.002 0.000 1.047 96 S CB 0.630 63.834 63.200 0.007 0.000 0.828 96 S HN 0.159 nan 8.310 nan 0.000 0.509 97 E N 2.039 122.223 120.200 -0.027 0.000 2.396 97 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 97 E C 0.220 176.796 176.600 -0.040 0.000 1.023 97 E CA 0.971 57.346 56.400 -0.041 0.000 0.857 97 E CB -0.231 29.451 29.700 -0.030 0.000 0.775 97 E HN 0.595 nan 8.360 nan 0.000 0.525 98 D N 1.068 121.452 120.400 -0.027 0.000 2.340 98 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 98 D C -0.153 176.134 176.300 -0.021 0.000 1.081 98 D CA 0.092 54.080 54.000 -0.020 0.000 0.842 98 D CB 0.262 41.057 40.800 -0.008 0.000 0.934 98 D HN -0.014 nan 8.370 nan 0.000 0.511 99 S N 1.718 117.395 115.700 -0.038 0.000 2.509 99 S HA 0.031 4.501 4.470 -0.000 0.000 0.287 99 S C -1.189 173.384 174.600 -0.046 0.000 1.248 99 S CA -1.135 57.042 58.200 -0.038 0.000 1.089 99 S CB 0.979 64.132 63.200 -0.078 0.000 0.900 99 S HN 0.048 nan 8.310 nan 0.000 0.496 100 P HA -0.160 nan 4.420 nan 0.000 0.219 100 P C 1.412 178.708 177.300 -0.006 0.000 1.144 100 P CA 1.295 64.400 63.100 0.009 0.000 0.806 100 P CB -0.096 31.631 31.700 0.045 0.000 0.771 101 T N -0.397 114.133 114.554 -0.040 0.000 2.668 101 T HA -0.069 4.281 4.350 -0.000 0.000 0.258 101 T C 1.910 176.506 174.700 -0.174 0.000 1.051 101 T CA 1.131 63.182 62.100 -0.081 0.000 1.155 101 T CB -0.575 68.239 68.868 -0.091 0.000 0.864 101 T HN -0.207 nan 8.240 nan 0.000 0.413 102 I N 1.654 122.040 120.570 -0.307 0.000 2.381 102 I HA -0.151 4.019 4.170 -0.000 0.000 0.255 102 I C 2.317 178.358 176.117 -0.127 0.000 1.140 102 I CA 1.540 62.683 61.300 -0.262 0.000 1.404 102 I CB -1.425 36.425 38.000 -0.252 0.000 1.075 102 I HN 0.531 nan 8.210 nan 0.000 0.433 103 E N 0.862 121.009 120.200 -0.087 0.000 2.051 103 E HA -0.068 4.282 4.350 -0.000 0.000 0.189 103 E C 2.397 178.984 176.600 -0.021 0.000 0.979 103 E CA 1.081 57.455 56.400 -0.043 0.000 0.803 103 E CB -0.017 29.668 29.700 -0.024 0.000 0.761 103 E HN 0.492 nan 8.360 nan 0.000 0.451 104 A N 1.418 124.230 122.820 -0.014 0.000 1.834 104 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 104 A C 2.425 180.017 177.584 0.013 0.000 1.203 104 A CA 1.697 53.742 52.037 0.014 0.000 0.621 104 A CB -1.250 17.763 19.000 0.021 0.000 0.841 104 A HN 0.198 nan 8.150 nan 0.000 0.446 105 V N 0.572 120.482 119.914 -0.007 0.000 2.223 105 V HA -0.419 3.701 4.120 -0.000 0.000 0.253 105 V C 2.576 178.673 176.094 0.005 0.000 1.061 105 V CA 3.039 65.340 62.300 0.001 0.000 1.035 105 V CB -0.801 31.011 31.823 -0.019 0.000 0.653 105 V HN 0.707 nan 8.190 nan 0.000 0.454 106 R N -0.746 119.744 120.500 -0.017 0.000 2.112 106 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 106 R C 2.225 178.522 176.300 -0.005 0.000 1.137 106 R CA 2.258 58.349 56.100 -0.014 0.000 0.944 106 R CB -0.976 29.308 30.300 -0.027 0.000 0.857 106 R HN 0.598 nan 8.270 nan 0.000 0.435 107 L N 1.256 122.478 121.223 -0.001 0.000 2.127 107 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 107 L C 1.992 178.872 176.870 0.016 0.000 1.089 107 L CA 1.644 56.484 54.840 -0.001 0.000 0.757 107 L CB -0.193 41.872 42.059 0.011 0.000 0.899 107 L HN 0.156 nan 8.230 nan 0.000 0.434 108 L N -1.368 119.893 121.223 0.064 0.000 2.068 108 L HA -0.043 4.297 4.340 -0.000 0.000 0.204 108 L C 2.607 179.555 176.870 0.130 0.000 1.076 108 L CA 0.571 55.504 54.840 0.155 0.000 0.753 108 L CB -0.826 41.325 42.059 0.154 0.000 0.910 108 L HN 0.168 nan 8.230 nan 0.000 0.439 109 R N 0.664 121.206 120.500 0.069 0.000 2.249 109 R HA -0.151 4.188 4.340 -0.000 0.000 0.230 109 R C 1.957 178.274 176.300 0.028 0.000 1.121 109 R CA 1.070 57.200 56.100 0.052 0.000 0.997 109 R CB -0.240 30.076 30.300 0.027 0.000 0.867 109 R HN 0.298 nan 8.270 nan 0.000 0.465 110 K N -0.617 119.782 120.400 -0.001 0.000 2.107 110 K HA 0.053 4.373 4.320 -0.000 0.000 0.211 110 K C 1.908 178.448 176.600 -0.100 0.000 1.024 110 K CA 1.445 57.707 56.287 -0.041 0.000 0.953 110 K CB -0.364 32.106 32.500 -0.050 0.000 0.831 110 K HN -0.114 nan 8.250 nan 0.000 0.454 111 T N 0.454 114.891 114.554 -0.194 0.000 2.721 111 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 111 T C -0.002 174.319 174.700 -0.630 0.000 1.038 111 T CA 1.368 63.187 62.100 -0.469 0.000 1.145 111 T CB -0.257 68.193 68.868 -0.696 0.000 0.858 111 T HN 0.048 nan 8.240 nan 0.000 0.459 112 F N 1.436 121.383 119.950 -0.005 0.000 2.451 112 F HA 0.337 4.864 4.527 -0.000 0.000 0.367 112 F C -1.733 174.063 175.800 -0.006 0.000 1.100 112 F CA -2.927 55.070 58.000 -0.005 0.000 1.171 112 F CB 1.533 40.530 39.000 -0.006 0.000 1.405 112 F HN -0.085 nan 8.300 nan 0.000 0.482 113 P HA -0.097 nan 4.420 nan 0.000 0.223 113 P C 0.821 178.164 177.300 0.072 0.000 1.151 113 P CA 0.839 63.981 63.100 0.069 0.000 0.787 113 P CB 0.595 32.316 31.700 0.035 0.000 0.788 114 S N -0.194 115.563 115.700 0.096 0.000 2.460 114 S HA 0.436 4.906 4.470 -0.000 0.000 0.211 114 S C -0.525 174.107 174.600 0.052 0.000 1.312 114 S CA -0.655 57.582 58.200 0.062 0.000 1.256 114 S CB -1.288 61.944 63.200 0.053 0.000 1.086 114 S HN -0.042 nan 8.310 nan 0.000 0.507 115 L N 2.688 123.941 121.223 0.051 0.000 2.431 115 L HA 0.604 4.943 4.340 -0.000 0.000 0.266 115 L C -1.304 175.567 176.870 0.001 0.000 0.978 115 L CA -0.736 54.110 54.840 0.011 0.000 0.822 115 L CB 1.767 43.838 42.059 0.021 0.000 1.310 115 L HN 0.218 nan 8.230 nan 0.000 0.409 116 L N 6.039 127.247 121.223 -0.025 0.000 2.295 116 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 116 L C -0.709 176.140 176.870 -0.035 0.000 1.079 116 L CA -0.002 54.821 54.840 -0.029 0.000 0.830 116 L CB 1.064 43.097 42.059 -0.042 0.000 1.200 116 L HN 0.421 nan 8.230 nan 0.000 0.438 117 V N 5.425 125.326 119.914 -0.021 0.000 2.353 117 V HA 0.454 4.574 4.120 -0.000 0.000 0.264 117 V C 0.662 176.734 176.094 -0.036 0.000 1.049 117 V CA -0.625 61.663 62.300 -0.021 0.000 0.896 117 V CB 0.791 32.618 31.823 0.006 0.000 1.025 117 V HN 0.861 nan 8.190 nan 0.000 0.475 118 A N 4.853 127.632 122.820 -0.068 0.000 2.287 118 A HA 0.633 4.953 4.320 -0.000 0.000 0.317 118 A C -0.319 177.196 177.584 -0.116 0.000 1.220 118 A CA -0.334 51.647 52.037 -0.094 0.000 0.835 118 A CB 0.688 19.611 19.000 -0.128 0.000 1.180 118 A HN 0.792 nan 8.150 nan 0.000 0.500 119 C N 2.369 121.619 119.300 -0.084 0.000 2.329 119 C HA 0.460 4.920 4.460 -0.000 0.000 0.329 119 C C 0.256 175.124 174.990 -0.204 0.000 1.275 119 C CA -0.719 58.248 59.018 -0.086 0.000 1.726 119 C CB 0.713 28.543 27.740 0.150 0.000 2.291 119 C HN 0.869 nan 8.230 nan 0.000 0.514 120 D N 2.174 122.402 120.400 -0.286 0.000 2.308 120 D HA 0.284 4.924 4.640 -0.000 0.000 0.251 120 D C -0.890 175.266 176.300 -0.241 0.000 1.127 120 D CA 0.135 54.005 54.000 -0.217 0.000 0.876 120 D CB 1.293 41.864 40.800 -0.381 0.000 1.176 120 D HN 0.322 nan 8.370 nan 0.000 0.446 121 V N 4.905 124.690 119.914 -0.214 0.000 2.357 121 V HA 0.304 4.424 4.120 -0.000 0.000 0.284 121 V C 0.505 176.476 176.094 -0.205 0.000 1.018 121 V CA -0.625 61.501 62.300 -0.290 0.000 0.841 121 V CB 0.828 32.468 31.823 -0.305 0.000 0.991 121 V HN 0.794 nan 8.190 nan 0.000 0.437 122 C N 5.796 124.979 119.300 -0.196 0.000 3.961 122 C HA 0.744 5.204 4.460 -0.000 0.000 0.314 122 C C -1.769 173.098 174.990 -0.204 0.000 5.085 122 C CA -0.238 58.608 59.018 -0.287 0.000 1.563 122 C CB 1.345 28.828 27.740 -0.428 0.000 5.892 122 C HN 0.604 nan 8.230 nan 0.000 0.504 123 L N 1.195 122.300 121.223 -0.197 0.000 2.424 123 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 123 L C -1.121 175.749 176.870 -0.000 0.000 0.995 123 L CA -0.162 54.626 54.840 -0.086 0.000 0.821 123 L CB 1.287 43.274 42.059 -0.120 0.000 1.383 123 L HN 0.773 nan 8.230 nan 0.000 0.410 124 C N 2.712 122.030 119.300 0.029 0.000 3.094 124 C HA 0.432 4.892 4.460 -0.000 0.000 0.262 124 C C -1.933 173.096 174.990 0.065 0.000 1.459 124 C CA -0.828 58.225 59.018 0.058 0.000 1.570 124 C CB -0.087 27.695 27.740 0.069 0.000 2.056 124 C HN 0.506 nan 8.230 nan 0.000 0.499 125 P HA 0.305 nan 4.420 nan 0.000 0.319 125 P C -0.221 177.133 177.300 0.091 0.000 1.291 125 P CA -0.440 62.701 63.100 0.069 0.000 0.817 125 P CB 0.912 32.610 31.700 -0.005 0.000 1.349 126 Y N -2.319 118.035 120.300 0.091 0.000 2.529 126 Y HA 0.219 4.769 4.550 -0.000 0.000 0.290 126 Y C 0.669 176.650 175.900 0.134 0.000 1.177 126 Y CA 0.461 58.617 58.100 0.093 0.000 1.305 126 Y CB -1.066 37.445 38.460 0.086 0.000 1.047 126 Y HN 0.020 nan 8.280 nan 0.000 0.522 127 T N -1.295 113.038 114.554 -0.368 0.000 2.090 127 T HA 0.480 4.830 4.350 -0.000 0.000 0.179 127 T C 0.071 174.737 174.700 -0.058 0.000 0.687 127 T CA 0.108 62.051 62.100 -0.260 0.000 1.523 127 T CB 0.137 68.749 68.868 -0.427 0.000 3.135 127 T HN 0.136 nan 8.240 nan 0.000 0.403 128 S N -0.995 114.666 115.700 -0.063 0.000 2.998 128 S HA 0.513 4.983 4.470 -0.000 0.000 0.321 128 S C -1.114 173.549 174.600 0.105 0.000 1.171 128 S CA -0.767 57.461 58.200 0.046 0.000 0.882 128 S CB 0.215 63.441 63.200 0.043 0.000 1.301 128 S HN 0.553 nan 8.310 nan 0.000 0.629 129 H N 1.036 120.105 119.070 -0.001 0.000 2.889 129 H HA 0.410 4.966 4.556 -0.000 0.000 0.383 129 H C 1.352 176.556 175.328 -0.207 0.000 1.433 129 H CA 1.165 57.179 56.048 -0.056 0.000 1.461 129 H CB -0.759 29.040 29.762 0.062 0.000 1.475 129 H HN 1.008 nan 8.280 nan 0.000 0.611 130 G N -0.022 108.704 108.800 -0.123 0.000 2.707 130 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.279 130 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.279 130 G C -0.131 174.537 174.900 -0.388 0.000 1.345 130 G CA 0.354 45.281 45.100 -0.289 0.000 0.912 130 G HN 0.750 nan 8.290 nan 0.000 0.563 131 H N -2.021 116.961 119.070 -0.145 0.000 3.065 131 H HA 0.774 5.330 4.556 -0.000 0.000 0.279 131 H C 0.569 175.779 175.328 -0.197 0.000 1.594 131 H CA 0.266 56.228 56.048 -0.145 0.000 1.547 131 H CB 1.227 30.934 29.762 -0.091 0.000 1.771 131 H HN 0.808 nan 8.280 nan 0.000 0.871 132 C N -2.146 117.159 119.300 0.008 0.000 3.436 132 C HA 0.664 5.124 4.460 -0.000 0.000 0.347 132 C C 0.626 175.582 174.990 -0.056 0.000 4.346 132 C CA 0.061 59.020 59.018 -0.097 0.000 1.422 132 C CB 1.229 28.849 27.740 -0.200 0.000 4.900 132 C HN 0.978 nan 8.230 nan 0.000 0.490 133 G N 0.070 108.838 108.800 -0.054 0.000 3.669 133 G HA2 0.419 4.379 3.960 -0.000 0.000 0.230 133 G HA3 0.419 4.379 3.960 -0.000 0.000 0.230 133 G C -0.286 174.608 174.900 -0.009 0.000 2.671 133 G CA 0.530 45.613 45.100 -0.028 0.000 0.975 133 G HN 0.872 nan 8.290 nan 0.000 0.448 134 L N -2.286 118.942 121.223 0.008 0.000 4.885 134 L HA -0.179 4.161 4.340 -0.000 0.000 0.070 134 L C 1.964 178.859 176.870 0.042 0.000 3.895 134 L CA 0.720 55.582 54.840 0.037 0.000 0.884 134 L CB -1.232 40.842 42.059 0.026 0.000 3.394 134 L HN 0.229 nan 8.230 nan 0.000 1.159 135 L N -0.340 120.892 121.223 0.014 0.000 2.084 135 L HA 0.038 4.377 4.340 -0.000 0.000 0.202 135 L C 1.388 178.230 176.870 -0.046 0.000 1.074 135 L CA 1.849 56.698 54.840 0.014 0.000 0.757 135 L CB 0.345 42.411 42.059 0.011 0.000 0.918 135 L HN 0.776 nan 8.230 nan 0.000 0.444 136 S N -3.027 112.623 115.700 -0.082 0.000 3.856 136 S HA 0.303 4.773 4.470 -0.000 0.000 0.290 136 S C -0.879 173.642 174.600 -0.133 0.000 1.095 136 S CA -0.707 57.403 58.200 -0.150 0.000 1.307 136 S CB 1.901 65.026 63.200 -0.124 0.000 1.721 136 S HN 0.285 nan 8.310 nan 0.000 0.462 143 S N -1.866 113.829 115.700 -0.008 0.000 2.523 143 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 143 S C 0.822 175.424 174.600 0.004 0.000 0.996 143 S CA 0.191 58.384 58.200 -0.012 0.000 0.921 143 S CB 0.704 63.891 63.200 -0.023 0.000 0.829 143 S HN 0.687 nan 8.310 nan 0.000 0.495 144 E N 2.465 122.671 120.200 0.009 0.000 2.099 144 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 144 E C 1.882 178.497 176.600 0.024 0.000 0.962 144 E CA 1.053 57.460 56.400 0.012 0.000 0.826 144 E CB -0.308 29.395 29.700 0.005 0.000 0.788 144 E HN 0.603 nan 8.360 nan 0.000 0.461 145 E N -0.064 120.152 120.200 0.028 0.000 2.051 145 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 145 E C 1.867 178.536 176.600 0.116 0.000 0.991 145 E CA 1.541 57.964 56.400 0.038 0.000 0.799 145 E CB -0.098 29.593 29.700 -0.015 0.000 0.748 145 E HN 0.181 nan 8.360 nan 0.000 0.449 146 S N 0.929 116.745 115.700 0.193 0.000 2.380 146 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 146 S C 1.752 176.393 174.600 0.068 0.000 1.050 146 S CA 1.695 60.017 58.200 0.203 0.000 1.100 146 S CB -0.571 62.651 63.200 0.037 0.000 0.984 146 S HN 0.306 nan 8.310 nan 0.000 0.434 147 R N 1.357 121.877 120.500 0.034 0.000 2.292 147 R HA -0.292 4.048 4.340 -0.000 0.000 0.223 147 R C 2.762 179.075 176.300 0.021 0.000 1.088 147 R CA 2.233 58.343 56.100 0.015 0.000 0.849 147 R CB -0.975 29.334 30.300 0.015 0.000 0.852 147 R HN 0.748 nan 8.270 nan 0.000 0.424 148 Q N 0.158 119.976 119.800 0.030 0.000 2.077 148 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 148 Q C 1.924 177.948 176.000 0.040 0.000 0.989 148 Q CA 1.298 57.120 55.803 0.031 0.000 0.853 148 Q CB -0.347 28.410 28.738 0.032 0.000 0.907 148 Q HN 0.194 nan 8.270 nan 0.000 0.418 149 R N 0.316 120.854 120.500 0.064 0.000 2.328 149 R HA -0.006 4.334 4.340 -0.000 0.000 0.207 149 R C 1.818 178.158 176.300 0.066 0.000 1.056 149 R CA 0.555 56.709 56.100 0.090 0.000 1.016 149 R CB -0.269 30.136 30.300 0.176 0.000 0.872 149 R HN 0.365 nan 8.270 nan 0.000 0.471 150 L N -0.799 120.439 121.223 0.025 0.000 2.515 150 L HA 0.273 4.613 4.340 -0.000 0.000 0.223 150 L C 1.809 178.664 176.870 -0.026 0.000 1.079 150 L CA 0.850 55.676 54.840 -0.024 0.000 0.857 150 L CB -0.019 42.008 42.059 -0.053 0.000 1.050 150 L HN -0.017 nan 8.230 nan 0.000 0.476 151 A N -0.409 122.409 122.820 -0.004 0.000 1.874 151 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 151 A C 2.132 179.717 177.584 0.001 0.000 1.189 151 A CA 1.227 53.261 52.037 -0.005 0.000 0.615 151 A CB -0.556 18.451 19.000 0.011 0.000 0.830 151 A HN 0.438 nan 8.150 nan 0.000 0.443 152 E N 0.520 120.729 120.200 0.015 0.000 2.114 152 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 152 E C 1.729 178.350 176.600 0.035 0.000 1.008 152 E CA 2.101 58.511 56.400 0.018 0.000 0.810 152 E CB -0.596 29.122 29.700 0.031 0.000 0.739 152 E HN 0.288 nan 8.360 nan 0.000 0.456 153 V N 0.893 120.833 119.914 0.043 0.000 2.295 153 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 153 V C 2.410 178.550 176.094 0.077 0.000 1.049 153 V CA 1.777 64.134 62.300 0.096 0.000 1.024 153 V CB -1.340 30.500 31.823 0.028 0.000 0.648 153 V HN 0.478 nan 8.190 nan 0.000 0.447 154 A N 0.728 123.524 122.820 -0.040 0.000 1.848 154 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 154 A C 2.287 179.884 177.584 0.021 0.000 1.220 154 A CA 2.515 54.509 52.037 -0.072 0.000 0.645 154 A CB -1.013 17.950 19.000 -0.062 0.000 0.842 154 A HN 0.547 nan 8.150 nan 0.000 0.451 155 L N -0.736 120.490 121.223 0.005 0.000 2.085 155 L HA -0.284 4.056 4.340 -0.000 0.000 0.218 155 L C 2.602 179.482 176.870 0.017 0.000 1.080 155 L CA 2.548 57.379 54.840 -0.014 0.000 0.776 155 L CB -0.550 41.455 42.059 -0.090 0.000 0.891 155 L HN 0.477 nan 8.230 nan 0.000 0.437 156 A N -0.360 122.498 122.820 0.062 0.000 1.859 156 A HA -0.310 4.009 4.320 -0.000 0.000 0.218 156 A C 1.991 179.643 177.584 0.114 0.000 1.209 156 A CA 2.262 54.346 52.037 0.079 0.000 0.639 156 A CB -1.530 17.544 19.000 0.124 0.000 0.835 156 A HN 0.624 nan 8.150 nan 0.000 0.450 157 Y N 0.042 120.321 120.300 -0.035 0.000 2.228 157 Y HA -0.180 4.370 4.550 -0.000 0.000 0.285 157 Y C 2.881 178.763 175.900 -0.031 0.000 1.178 157 Y CA 0.718 58.800 58.100 -0.031 0.000 1.202 157 Y CB -0.975 37.465 38.460 -0.034 0.000 0.974 157 Y HN 0.373 nan 8.280 nan 0.000 0.527 158 A N 0.260 123.160 122.820 0.134 0.000 1.825 158 A HA -0.193 4.127 4.320 -0.000 0.000 0.214 158 A C 2.212 179.813 177.584 0.029 0.000 1.206 158 A CA 1.680 53.753 52.037 0.060 0.000 0.609 158 A CB -0.687 18.334 19.000 0.035 0.000 0.851 158 A HN 0.343 nan 8.150 nan 0.000 0.445 159 K N -0.283 120.122 120.400 0.009 0.000 2.366 159 K HA -0.148 4.171 4.320 -0.000 0.000 0.202 159 K C 1.868 178.462 176.600 -0.010 0.000 1.045 159 K CA 0.928 57.211 56.287 -0.007 0.000 0.934 159 K CB -0.291 32.191 32.500 -0.031 0.000 0.746 159 K HN 0.490 nan 8.250 nan 0.000 0.470 160 A N -0.145 122.668 122.820 -0.012 0.000 2.119 160 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 160 A C 1.418 178.991 177.584 -0.018 0.000 1.152 160 A CA 1.201 53.218 52.037 -0.033 0.000 0.708 160 A CB 0.069 19.022 19.000 -0.078 0.000 0.805 160 A HN 0.410 nan 8.150 nan 0.000 0.460 161 G N -2.292 106.508 108.800 0.001 0.000 2.183 161 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.168 161 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.168 161 G C 0.285 175.195 174.900 0.017 0.000 1.008 161 G CA -0.042 45.062 45.100 0.006 0.000 0.677 161 G HN 0.940 nan 8.290 nan 0.000 0.498 162 C N 0.216 119.534 119.300 0.031 0.000 2.649 162 C HA 0.645 5.105 4.460 -0.000 0.000 0.377 162 C C 1.832 176.836 174.990 0.025 0.000 1.321 162 C CA 0.774 59.817 59.018 0.042 0.000 2.368 162 C CB 0.963 28.758 27.740 0.091 0.000 2.597 162 C HN 0.608 nan 8.230 nan 0.000 0.678 163 Q N 1.008 120.816 119.800 0.012 0.000 2.322 163 Q HA 0.294 4.634 4.340 -0.000 0.000 0.250 163 Q C -0.767 175.225 176.000 -0.014 0.000 0.853 163 Q CA 0.398 56.201 55.803 -0.001 0.000 0.951 163 Q CB 0.904 29.639 28.738 -0.005 0.000 1.114 163 Q HN 0.600 nan 8.270 nan 0.000 0.523 164 V N 1.850 121.750 119.914 -0.022 0.000 2.610 164 V HA 0.214 4.334 4.120 -0.000 0.000 0.288 164 V C -0.091 175.966 176.094 -0.061 0.000 1.055 164 V CA -0.946 61.327 62.300 -0.045 0.000 0.902 164 V CB 1.457 33.242 31.823 -0.064 0.000 1.030 164 V HN 0.072 nan 8.190 nan 0.000 0.448 165 V N 1.559 121.434 119.914 -0.064 0.000 3.385 165 V HA 0.960 5.080 4.120 -0.000 0.000 0.301 165 V C 0.573 176.613 176.094 -0.091 0.000 1.082 165 V CA 0.082 62.320 62.300 -0.103 0.000 1.085 165 V CB 1.556 33.311 31.823 -0.112 0.000 1.152 165 V HN 1.557 nan 8.190 nan 0.000 0.465 166 A N 1.262 124.038 122.820 -0.074 0.000 2.913 166 A HA 0.631 4.951 4.320 -0.000 0.000 0.284 166 A C -2.933 174.761 177.584 0.182 0.000 1.273 166 A CA -0.870 51.179 52.037 0.019 0.000 0.899 166 A CB 0.102 19.087 19.000 -0.026 0.000 1.444 166 A HN 0.709 nan 8.150 nan 0.000 0.586 167 P HA 0.122 nan 4.420 nan 0.000 0.265 167 P C 0.819 178.204 177.300 0.142 0.000 1.193 167 P CA 0.687 63.816 63.100 0.050 0.000 0.765 167 P CB 0.917 32.618 31.700 0.001 0.000 0.823 168 S N -0.147 115.466 115.700 -0.145 0.000 2.855 168 S HA 0.160 4.630 4.470 -0.000 0.000 0.249 168 S C 0.662 175.151 174.600 -0.184 0.000 1.033 168 S CA -0.288 57.668 58.200 -0.406 0.000 1.038 168 S CB -0.389 62.157 63.200 -1.091 0.000 0.960 168 S HN 0.141 nan 8.310 nan 0.000 0.548 169 D N 1.797 122.146 120.400 -0.086 0.000 2.347 169 D HA 0.129 4.769 4.640 -0.000 0.000 0.215 169 D C 1.137 177.513 176.300 0.126 0.000 0.976 169 D CA 0.390 54.409 54.000 0.031 0.000 0.884 169 D CB -0.153 40.624 40.800 -0.039 0.000 0.915 169 D HN 0.202 nan 8.370 nan 0.000 0.526 170 M N -0.832 118.812 119.600 0.074 0.000 2.797 170 M HA -0.242 4.238 4.480 -0.000 0.000 0.171 170 M C -0.416 175.941 176.300 0.096 0.000 0.647 170 M CA 0.832 56.182 55.300 0.085 0.000 0.598 170 M CB -1.355 31.299 32.600 0.090 0.000 2.180 170 M HN 0.081 nan 8.290 nan 0.000 0.429 171 M N 0.546 120.189 119.600 0.071 0.000 2.242 171 M HA 0.197 4.677 4.480 -0.000 0.000 0.344 171 M C 0.513 176.830 176.300 0.029 0.000 1.140 171 M CA 0.142 55.467 55.300 0.041 0.000 1.160 171 M CB 0.213 32.815 32.600 0.002 0.000 1.491 171 M HN 0.016 nan 8.290 nan 0.000 0.459 172 D N 1.578 121.992 120.400 0.025 0.000 2.348 172 D HA 0.369 5.009 4.640 -0.000 0.000 0.253 172 D C 1.153 177.460 176.300 0.012 0.000 1.161 172 D CA 0.580 54.592 54.000 0.020 0.000 0.876 172 D CB 0.976 41.788 40.800 0.021 0.000 1.160 172 D HN 0.925 nan 8.370 nan 0.000 0.459 173 G N 2.859 111.666 108.800 0.011 0.000 2.141 173 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.231 173 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.231 173 G C 1.165 176.068 174.900 0.005 0.000 0.984 173 G CA 0.553 45.658 45.100 0.008 0.000 0.660 173 G HN 0.620 nan 8.290 nan 0.000 0.525 174 R N -0.431 120.071 120.500 0.003 0.000 2.062 174 R HA 0.217 4.557 4.340 -0.000 0.000 0.226 174 R C 2.187 178.485 176.300 -0.004 0.000 1.125 174 R CA 1.447 57.545 56.100 -0.003 0.000 0.966 174 R CB -0.678 29.617 30.300 -0.008 0.000 0.861 174 R HN 0.427 nan 8.270 nan 0.000 0.433 175 V N 2.073 121.985 119.914 -0.002 0.000 2.688 175 V HA -0.243 3.877 4.120 -0.000 0.000 0.256 175 V C 2.436 178.528 176.094 -0.004 0.000 1.084 175 V CA 2.153 64.450 62.300 -0.006 0.000 1.103 175 V CB -0.739 31.079 31.823 -0.007 0.000 0.688 175 V HN 0.465 nan 8.190 nan 0.000 0.480 176 E N 1.811 122.011 120.200 -0.000 0.000 2.001 176 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 176 E C 2.156 178.760 176.600 0.006 0.000 0.994 176 E CA 1.895 58.297 56.400 0.003 0.000 0.815 176 E CB -0.712 28.991 29.700 0.005 0.000 0.770 176 E HN 0.390 nan 8.360 nan 0.000 0.453 177 A N 0.665 123.489 122.820 0.007 0.000 2.019 177 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 177 A C 2.199 179.789 177.584 0.011 0.000 1.164 177 A CA 1.458 53.502 52.037 0.012 0.000 0.644 177 A CB -0.646 18.361 19.000 0.012 0.000 0.805 177 A HN 0.410 nan 8.150 nan 0.000 0.449 178 I N -0.514 120.057 120.570 0.001 0.000 2.162 178 I HA -0.108 4.062 4.170 -0.000 0.000 0.238 178 I C 2.103 178.222 176.117 0.003 0.000 1.076 178 I CA 1.617 62.914 61.300 -0.005 0.000 1.353 178 I CB -1.106 36.882 38.000 -0.020 0.000 1.063 178 I HN 0.205 nan 8.210 nan 0.000 0.408 179 K N 1.340 121.740 120.400 0.001 0.000 2.525 179 K HA 0.115 4.435 4.320 -0.000 0.000 0.192 179 K C 1.566 178.174 176.600 0.014 0.000 1.029 179 K CA 0.680 56.970 56.287 0.005 0.000 1.029 179 K CB -0.106 32.393 32.500 -0.002 0.000 0.814 179 K HN 0.286 nan 8.250 nan 0.000 0.503 180 A N -0.441 122.390 122.820 0.019 0.000 1.920 180 A HA 0.290 4.610 4.320 -0.000 0.000 0.209 180 A C 2.188 179.800 177.584 0.045 0.000 1.229 180 A CA 0.729 52.782 52.037 0.025 0.000 0.671 180 A CB -0.576 18.437 19.000 0.022 0.000 0.886 180 A HN 0.273 nan 8.150 nan 0.000 0.461 181 A N 0.101 122.954 122.820 0.056 0.000 1.930 181 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 181 A C 2.054 179.712 177.584 0.124 0.000 1.175 181 A CA 1.283 53.381 52.037 0.101 0.000 0.627 181 A CB -0.647 18.394 19.000 0.069 0.000 0.815 181 A HN 0.438 nan 8.150 nan 0.000 0.443 182 L N -0.616 120.647 121.223 0.068 0.000 2.187 182 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 182 L C 1.874 178.788 176.870 0.074 0.000 1.100 182 L CA 0.627 55.504 54.840 0.062 0.000 0.765 182 L CB -0.377 41.700 42.059 0.030 0.000 0.904 182 L HN 0.312 nan 8.230 nan 0.000 0.437 183 L N -0.387 120.872 121.223 0.060 0.000 2.529 183 L HA -0.031 4.309 4.340 -0.000 0.000 0.223 183 L C 1.965 178.852 176.870 0.029 0.000 1.113 183 L CA 0.894 55.758 54.840 0.039 0.000 0.861 183 L CB -0.613 41.458 42.059 0.021 0.000 1.012 183 L HN 0.159 nan 8.230 nan 0.000 0.461 184 K N -0.264 120.171 120.400 0.058 0.000 2.404 184 K HA -0.004 4.316 4.320 -0.000 0.000 0.194 184 K C -0.146 176.296 176.600 -0.264 0.000 1.023 184 K CA 0.618 56.876 56.287 -0.049 0.000 1.094 184 K CB -0.187 32.312 32.500 -0.000 0.000 0.841 184 K HN 0.256 nan 8.250 nan 0.000 0.523 185 H N -1.663 117.411 119.070 0.006 0.000 3.038 185 H HA 0.273 4.829 4.556 -0.000 0.000 0.223 185 H C 0.128 175.460 175.328 0.006 0.000 1.400 185 H CA -0.178 55.875 56.048 0.007 0.000 1.153 185 H CB 0.741 30.509 29.762 0.010 0.000 2.234 185 H HN 0.171 nan 8.280 nan 0.000 0.541 186 G N 1.264 110.101 108.800 0.061 0.000 2.451 186 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.296 186 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.296 186 G C 0.569 175.499 174.900 0.050 0.000 0.922 186 G CA 1.213 46.339 45.100 0.042 0.000 1.074 186 G HN 0.564 nan 8.290 nan 0.000 0.509 187 L N -1.179 120.080 121.223 0.059 0.000 2.803 187 L HA 0.229 4.569 4.340 -0.000 0.000 0.246 187 L C 2.729 179.618 176.870 0.030 0.000 1.100 187 L CA 0.497 55.364 54.840 0.045 0.000 0.919 187 L CB -0.210 41.879 42.059 0.051 0.000 1.285 187 L HN 0.309 nan 8.230 nan 0.000 0.522 188 G N 1.719 110.538 108.800 0.031 0.000 2.568 188 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 188 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 188 G C 0.902 175.809 174.900 0.011 0.000 1.104 188 G CA 1.447 46.559 45.100 0.020 0.000 0.738 188 G HN 0.617 nan 8.290 nan 0.000 0.574 189 N N -1.539 117.168 118.700 0.012 0.000 2.197 189 N HA 0.213 4.953 4.740 -0.000 0.000 0.201 189 N C 1.565 177.078 175.510 0.005 0.000 1.148 189 N CA -0.087 52.967 53.050 0.007 0.000 0.883 189 N CB 0.247 38.738 38.487 0.007 0.000 1.012 189 N HN 0.094 nan 8.380 nan 0.000 0.507 190 R N 0.142 120.647 120.500 0.008 0.000 2.437 190 R HA 0.388 4.728 4.340 -0.000 0.000 0.257 190 R C -1.097 175.205 176.300 0.004 0.000 0.927 190 R CA 0.001 56.105 56.100 0.007 0.000 1.078 190 R CB 0.677 30.983 30.300 0.010 0.000 1.161 190 R HN 0.035 nan 8.270 nan 0.000 0.529 191 V N 0.825 120.740 119.914 0.003 0.000 2.623 191 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 191 V C -0.194 175.894 176.094 -0.010 0.000 1.054 191 V CA -1.035 61.263 62.300 -0.002 0.000 0.882 191 V CB 1.863 33.688 31.823 0.003 0.000 1.002 191 V HN 0.242 nan 8.190 nan 0.000 0.424 192 S N 3.335 119.023 115.700 -0.019 0.000 2.738 192 S HA 0.839 5.309 4.470 -0.000 0.000 0.284 192 S C -0.543 174.035 174.600 -0.036 0.000 1.146 192 S CA -0.762 57.421 58.200 -0.027 0.000 0.997 192 S CB 1.985 65.164 63.200 -0.034 0.000 1.081 192 S HN 0.628 nan 8.310 nan 0.000 0.553 193 V N 1.569 121.458 119.914 -0.043 0.000 2.445 193 V HA 0.347 4.467 4.120 -0.000 0.000 0.283 193 V C -0.406 175.647 176.094 -0.068 0.000 1.014 193 V CA -0.347 61.923 62.300 -0.050 0.000 0.852 193 V CB 1.245 33.046 31.823 -0.036 0.000 1.021 193 V HN 1.005 nan 8.190 nan 0.000 0.435 194 M N 3.742 123.284 119.600 -0.096 0.000 3.561 194 M HA 0.303 4.783 4.480 -0.000 0.000 0.230 194 M C 0.475 176.674 176.300 -0.168 0.000 1.387 194 M CA 0.124 55.338 55.300 -0.143 0.000 1.570 194 M CB 0.127 32.612 32.600 -0.192 0.000 1.057 194 M HN 0.658 nan 8.290 nan 0.000 0.607 195 S N 2.242 117.886 115.700 -0.094 0.000 2.525 195 S HA 0.028 4.498 4.470 -0.000 0.000 0.285 195 S C -0.508 174.067 174.600 -0.042 0.000 1.283 195 S CA -0.130 58.051 58.200 -0.032 0.000 1.072 195 S CB 0.062 63.255 63.200 -0.011 0.000 0.867 195 S HN 0.552 nan 8.310 nan 0.000 0.492 196 Y N 4.788 125.064 120.300 -0.041 0.000 2.683 196 Y HA 0.041 4.591 4.550 -0.000 0.000 0.355 196 Y C 1.793 177.657 175.900 -0.061 0.000 1.199 196 Y CA 0.111 58.187 58.100 -0.040 0.000 1.654 196 Y CB -0.347 38.095 38.460 -0.030 0.000 1.361 196 Y HN 0.697 nan 8.280 nan 0.000 0.493 197 S N 2.070 117.779 115.700 0.015 0.000 2.357 197 S HA -0.031 4.439 4.470 -0.000 0.000 0.221 197 S C 1.227 175.803 174.600 -0.040 0.000 1.031 197 S CA 0.925 59.114 58.200 -0.018 0.000 0.982 197 S CB 0.038 63.205 63.200 -0.055 0.000 0.853 197 S HN 0.606 nan 8.310 nan 0.000 0.458 198 A N 1.592 124.344 122.820 -0.113 0.000 2.937 198 A HA 0.532 4.852 4.320 -0.000 0.000 0.338 198 A C -0.227 177.085 177.584 -0.454 0.000 1.273 198 A CA -0.507 51.372 52.037 -0.263 0.000 0.937 198 A CB -0.037 18.744 19.000 -0.365 0.000 1.133 198 A HN 0.181 nan 8.150 nan 0.000 0.491 199 K N 2.315 122.595 120.400 -0.201 0.000 2.263 199 K HA 0.479 4.798 4.320 -0.000 0.000 0.282 199 K C -1.110 175.468 176.600 -0.037 0.000 1.089 199 K CA -0.079 56.119 56.287 -0.148 0.000 0.907 199 K CB -0.169 32.292 32.500 -0.065 0.000 1.148 199 K HN 0.496 nan 8.250 nan 0.000 0.470 200 F N 2.398 122.314 119.950 -0.057 0.000 2.412 200 F HA 0.259 4.786 4.527 -0.000 0.000 0.348 200 F C 1.193 176.986 175.800 -0.012 0.000 1.102 200 F CA -1.204 56.708 58.000 -0.147 0.000 1.196 200 F CB 1.321 40.025 39.000 -0.493 0.000 1.144 200 F HN 0.581 nan 8.300 nan 0.000 0.541 201 A N 3.282 126.189 122.820 0.144 0.000 2.958 201 A HA 0.159 4.479 4.320 -0.000 0.000 0.247 201 A C 0.723 178.315 177.584 0.013 0.000 1.679 201 A CA -0.026 52.055 52.037 0.073 0.000 1.345 201 A CB -0.809 18.168 19.000 -0.039 0.000 1.013 201 A HN 0.675 nan 8.150 nan 0.000 0.641 202 S N -0.740 114.943 115.700 -0.029 0.000 2.618 202 S HA 0.161 4.631 4.470 -0.000 0.000 0.254 202 S C 1.130 175.485 174.600 -0.407 0.000 1.284 202 S CA 0.462 58.539 58.200 -0.205 0.000 0.975 202 S CB 0.299 63.421 63.200 -0.130 0.000 1.022 202 S HN 1.262 nan 8.310 nan 0.000 0.571 203 C N -0.506 118.477 119.300 -0.529 0.000 3.240 203 C HA 0.585 5.045 4.460 -0.000 0.000 0.271 203 C C 0.596 175.303 174.990 -0.472 0.000 1.534 203 C CA -0.697 58.054 59.018 -0.444 0.000 1.796 203 C CB -1.943 25.575 27.740 -0.371 0.000 2.892 203 C HN 0.601 nan 8.230 nan 0.000 0.566 204 F N 0.280 120.003 119.950 -0.378 0.000 2.664 204 F HA 0.317 4.844 4.527 -0.000 0.000 0.301 204 F C 1.172 176.935 175.800 -0.062 0.000 1.126 204 F CA -0.332 57.569 58.000 -0.166 0.000 1.373 204 F CB -0.340 38.619 39.000 -0.068 0.000 1.042 204 F HN 0.279 nan 8.300 nan 0.000 0.535 205 Y N -1.045 119.356 120.300 0.168 0.000 2.468 205 Y HA 0.314 4.864 4.550 -0.000 0.000 0.268 205 Y C 2.139 178.111 175.900 0.119 0.000 1.177 205 Y CA -0.631 57.535 58.100 0.111 0.000 1.265 205 Y CB -1.077 37.388 38.460 0.008 0.000 1.103 205 Y HN 0.090 nan 8.280 nan 0.000 0.522 206 G N 2.077 111.000 108.800 0.206 0.000 2.586 206 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 206 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 206 G C -0.410 174.545 174.900 0.090 0.000 1.216 206 G CA 1.068 46.239 45.100 0.119 0.000 0.786 206 G HN 0.275 nan 8.290 nan 0.000 0.583 207 P HA -0.132 nan 4.420 nan 0.000 0.214 207 P C 1.680 178.933 177.300 -0.078 0.000 1.163 207 P CA 1.004 64.091 63.100 -0.022 0.000 0.889 207 P CB -0.186 31.497 31.700 -0.028 0.000 0.790 208 F N 1.048 120.923 119.950 -0.125 0.000 2.032 208 F HA -0.314 4.213 4.527 -0.000 0.000 0.297 208 F C 2.301 177.963 175.800 -0.232 0.000 1.125 208 F CA 1.852 59.732 58.000 -0.200 0.000 1.202 208 F CB -0.705 38.233 39.000 -0.104 0.000 0.958 208 F HN -0.265 nan 8.300 nan 0.000 0.491 209 R N 0.105 120.641 120.500 0.059 0.000 2.159 209 R HA -0.262 4.078 4.340 -0.000 0.000 0.252 209 R C 1.796 177.968 176.300 -0.213 0.000 1.144 209 R CA 2.045 58.120 56.100 -0.042 0.000 0.961 209 R CB -0.999 29.326 30.300 0.043 0.000 0.877 209 R HN 0.388 nan 8.270 nan 0.000 0.444 210 D N 0.117 120.390 120.400 -0.211 0.000 2.088 210 D HA -0.138 4.502 4.640 -0.000 0.000 0.191 210 D C 1.856 177.927 176.300 -0.382 0.000 0.992 210 D CA 1.770 55.627 54.000 -0.239 0.000 0.831 210 D CB -0.491 40.190 40.800 -0.198 0.000 0.973 210 D HN 0.275 nan 8.370 nan 0.000 0.447 211 A N 1.081 123.561 122.820 -0.567 0.000 1.844 211 A HA -0.114 4.205 4.320 -0.000 0.000 0.214 211 A C 2.269 179.326 177.584 -0.877 0.000 1.217 211 A CA 2.846 54.378 52.037 -0.842 0.000 0.644 211 A CB -1.411 16.764 19.000 -1.375 0.000 0.850 211 A HN 0.251 nan 8.150 nan 0.000 0.456 212 A N -2.583 119.509 122.820 -1.213 0.000 2.194 212 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 212 A C 0.846 178.169 177.584 -0.436 0.000 1.162 212 A CA 1.668 53.187 52.037 -0.863 0.000 0.674 212 A CB -0.470 17.786 19.000 -1.239 0.000 0.789 212 A HN 0.664 nan 8.150 nan 0.000 0.470 213 Q N -0.942 118.629 119.800 -0.383 0.000 2.456 213 Q HA -0.126 4.214 4.340 -0.000 0.000 0.325 213 Q C -0.714 175.222 176.000 -0.106 0.000 1.453 213 Q CA 1.077 56.761 55.803 -0.198 0.000 0.848 213 Q CB -2.280 26.370 28.738 -0.147 0.000 1.123 213 Q HN 0.491 nan 8.270 nan 0.000 0.374 214 S N 1.088 116.740 115.700 -0.081 0.000 2.653 214 S HA 0.434 4.904 4.470 -0.000 0.000 0.272 214 S C -0.241 174.378 174.600 0.033 0.000 1.221 214 S CA -0.264 57.948 58.200 0.020 0.000 1.149 214 S CB 1.114 64.381 63.200 0.112 0.000 1.029 214 S HN 0.346 nan 8.310 nan 0.000 0.481 215 S N 3.179 118.896 115.700 0.028 0.000 2.622 215 S HA 0.511 4.981 4.470 -0.000 0.000 0.283 215 S C -2.139 172.490 174.600 0.048 0.000 1.197 215 S CA -1.337 56.881 58.200 0.031 0.000 1.146 215 S CB 0.317 63.527 63.200 0.016 0.000 1.007 215 S HN 0.463 nan 8.310 nan 0.000 0.478 216 P HA 0.143 nan 4.420 nan 0.000 0.267 216 P C 0.634 177.992 177.300 0.097 0.000 1.195 216 P CA -0.177 62.966 63.100 0.072 0.000 0.773 216 P CB 0.672 32.409 31.700 0.061 0.000 0.837 217 A N 1.462 124.373 122.820 0.152 0.000 2.051 217 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 217 A C 1.859 179.529 177.584 0.143 0.000 1.575 217 A CA 0.178 52.300 52.037 0.142 0.000 0.700 217 A CB -1.300 17.807 19.000 0.178 0.000 1.245 217 A HN 0.407 nan 8.150 nan 0.000 0.536 218 F N 0.577 120.545 119.950 0.030 0.000 2.135 218 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 218 F C 1.801 177.619 175.800 0.029 0.000 1.074 218 F CA 1.607 59.626 58.000 0.032 0.000 1.262 218 F CB -0.564 38.446 39.000 0.016 0.000 1.013 218 F HN 0.603 nan 8.300 nan 0.000 0.489 219 G N -1.515 107.413 108.800 0.212 0.000 2.480 219 G HA2 0.001 3.961 3.960 -0.000 0.000 0.109 219 G HA3 0.001 3.961 3.960 -0.000 0.000 0.109 219 G C -0.953 174.003 174.900 0.093 0.000 1.172 219 G CA -0.360 44.813 45.100 0.123 0.000 1.091 219 G HN 0.067 nan 8.290 nan 0.000 0.464 220 D N -0.267 120.176 120.400 0.071 0.000 2.111 220 D HA 0.506 5.145 4.640 -0.000 0.000 0.247 220 D C 1.332 177.644 176.300 0.020 0.000 1.266 220 D CA 0.573 54.591 54.000 0.031 0.000 0.959 220 D CB 0.254 41.064 40.800 0.017 0.000 1.258 220 D HN 0.567 nan 8.370 nan 0.000 0.534 221 R N -1.103 119.344 120.500 -0.089 0.000 2.471 221 R HA 0.141 4.481 4.340 -0.000 0.000 0.340 221 R C 0.430 176.470 176.300 -0.434 0.000 0.743 221 R CA -0.176 55.705 56.100 -0.365 0.000 0.989 221 R CB 0.125 30.178 30.300 -0.410 0.000 1.631 221 R HN 0.055 nan 8.270 nan 0.000 0.541 222 R N -0.754 119.640 120.500 -0.177 0.000 2.310 222 R HA 0.194 4.534 4.340 -0.000 0.000 0.202 222 R C 1.143 177.407 176.300 -0.060 0.000 0.933 222 R CA 0.549 56.578 56.100 -0.118 0.000 1.054 222 R CB -0.133 30.132 30.300 -0.059 0.000 0.985 222 R HN 0.196 nan 8.270 nan 0.000 0.489 223 C N -0.152 119.154 119.300 0.009 0.000 2.594 223 C HA 0.154 4.614 4.460 -0.000 0.000 0.265 223 C C -0.107 175.014 174.990 0.218 0.000 1.351 223 C CA -0.169 58.926 59.018 0.129 0.000 1.744 223 C CB -0.752 27.104 27.740 0.193 0.000 1.890 223 C HN 0.545 nan 8.230 nan 0.000 0.551 224 Y N -0.228 120.059 120.300 -0.022 0.000 2.580 224 Y HA 0.604 5.154 4.550 -0.000 0.000 0.305 224 Y C -0.426 175.464 175.900 -0.016 0.000 1.069 224 Y CA -0.962 57.127 58.100 -0.019 0.000 1.193 224 Y CB -1.000 37.440 38.460 -0.033 0.000 1.126 224 Y HN 0.185 nan 8.280 nan 0.000 0.610 225 Q N 3.101 122.825 119.800 -0.126 0.000 4.206 225 Q HA 0.245 4.585 4.340 -0.000 0.000 0.121 225 Q C -1.545 174.447 176.000 -0.014 0.000 0.844 225 Q CA -0.393 55.339 55.803 -0.118 0.000 0.903 225 Q CB 0.235 28.805 28.738 -0.280 0.000 1.510 225 Q HN 0.678 nan 8.270 nan 0.000 0.505 226 L N 2.622 123.875 121.223 0.051 0.000 4.422 226 L HA -0.177 4.163 4.340 -0.000 0.000 0.545 226 L C -1.903 174.996 176.870 0.048 0.000 1.042 226 L CA 1.255 56.152 54.840 0.094 0.000 0.533 226 L CB -0.477 41.712 42.059 0.217 0.000 0.674 226 L HN 0.391 nan 8.230 nan 0.000 1.072 227 P HA 0.043 nan 4.420 nan 0.000 0.269 227 P C -1.985 175.173 177.300 -0.236 0.000 1.209 227 P CA -1.313 61.731 63.100 -0.093 0.000 0.776 227 P CB 0.305 31.965 31.700 -0.067 0.000 0.876 228 P HA -0.168 nan 4.420 nan 0.000 0.218 228 P C 1.269 178.401 177.300 -0.279 0.000 1.150 228 P CA 2.256 65.192 63.100 -0.273 0.000 0.841 228 P CB -0.279 31.406 31.700 -0.026 0.000 0.784 229 G N -2.275 106.410 108.800 -0.191 0.000 3.377 229 G HA2 0.307 4.267 3.960 -0.000 0.000 0.257 229 G HA3 0.307 4.267 3.960 -0.000 0.000 0.257 229 G C 0.398 175.221 174.900 -0.127 0.000 1.038 229 G CA 0.255 45.276 45.100 -0.130 0.000 0.809 229 G HN 0.334 nan 8.290 nan 0.000 0.526 230 A N 1.029 123.752 122.820 -0.161 0.000 2.981 230 A HA 0.386 4.706 4.320 -0.000 0.000 0.280 230 A C 1.578 179.132 177.584 -0.050 0.000 1.743 230 A CA -0.226 51.762 52.037 -0.082 0.000 1.430 230 A CB -0.405 18.563 19.000 -0.054 0.000 1.085 230 A HN 0.362 nan 8.150 nan 0.000 0.597 231 R N 1.564 122.049 120.500 -0.024 0.000 2.159 231 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 231 R C 1.986 178.320 176.300 0.056 0.000 1.131 231 R CA 1.793 57.913 56.100 0.034 0.000 0.982 231 R CB -0.316 30.007 30.300 0.039 0.000 0.868 231 R HN 0.679 nan 8.270 nan 0.000 0.453 232 G N 1.151 109.972 108.800 0.036 0.000 2.701 232 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 232 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 232 G C 1.289 176.223 174.900 0.057 0.000 1.297 232 G CA 0.876 46.002 45.100 0.042 0.000 0.807 232 G HN 0.272 nan 8.290 nan 0.000 0.608 233 L N 1.161 122.415 121.223 0.053 0.000 2.263 233 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 233 L C 3.365 180.297 176.870 0.103 0.000 1.111 233 L CA 0.773 55.653 54.840 0.067 0.000 0.773 233 L CB -0.480 41.615 42.059 0.060 0.000 0.906 233 L HN 0.388 nan 8.230 nan 0.000 0.439 234 A N 0.450 123.353 122.820 0.139 0.000 1.865 234 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 234 A C 2.111 179.773 177.584 0.130 0.000 1.191 234 A CA 1.532 53.699 52.037 0.217 0.000 0.623 234 A CB -0.600 18.567 19.000 0.277 0.000 0.826 234 A HN 0.416 nan 8.150 nan 0.000 0.444 235 L N -1.437 119.852 121.223 0.109 0.000 2.492 235 L HA -0.012 4.328 4.340 -0.000 0.000 0.223 235 L C 2.688 179.596 176.870 0.063 0.000 1.132 235 L CA 0.093 54.987 54.840 0.090 0.000 0.850 235 L CB -0.472 41.656 42.059 0.115 0.000 0.966 235 L HN 0.278 nan 8.230 nan 0.000 0.454 236 R N 0.799 121.336 120.500 0.061 0.000 2.061 236 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 236 R C 2.360 178.675 176.300 0.026 0.000 1.140 236 R CA 1.653 57.780 56.100 0.045 0.000 0.940 236 R CB -0.690 29.638 30.300 0.047 0.000 0.839 236 R HN 0.303 nan 8.270 nan 0.000 0.429 237 A N 0.573 123.409 122.820 0.027 0.000 1.877 237 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 237 A C 2.453 180.022 177.584 -0.024 0.000 1.186 237 A CA 1.670 53.713 52.037 0.010 0.000 0.620 237 A CB -0.752 18.261 19.000 0.022 0.000 0.822 237 A HN 0.124 nan 8.150 nan 0.000 0.443 238 V N -0.060 119.829 119.914 -0.042 0.000 2.370 238 V HA -0.316 3.804 4.120 -0.000 0.000 0.252 238 V C 2.898 178.877 176.094 -0.191 0.000 1.068 238 V CA 2.106 64.336 62.300 -0.115 0.000 1.061 238 V CB -1.208 30.539 31.823 -0.127 0.000 0.656 238 V HN 0.626 nan 8.190 nan 0.000 0.455 239 A N -0.322 122.418 122.820 -0.133 0.000 2.067 239 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 239 A C 2.412 179.971 177.584 -0.043 0.000 1.156 239 A CA 1.169 53.145 52.037 -0.102 0.000 0.683 239 A CB -0.370 18.642 19.000 0.021 0.000 0.808 239 A HN 0.446 nan 8.150 nan 0.000 0.455 240 R N 0.334 120.816 120.500 -0.030 0.000 2.080 240 R HA -0.074 4.266 4.340 -0.000 0.000 0.222 240 R C 0.957 177.245 176.300 -0.020 0.000 1.107 240 R CA 1.748 57.841 56.100 -0.011 0.000 0.980 240 R CB -0.526 29.775 30.300 0.001 0.000 0.879 240 R HN 0.404 nan 8.270 nan 0.000 0.439 241 D N 1.399 121.778 120.400 -0.034 0.000 2.081 241 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 241 D C 1.896 178.171 176.300 -0.041 0.000 0.986 241 D CA 1.739 55.719 54.000 -0.034 0.000 0.837 241 D CB -0.360 40.414 40.800 -0.042 0.000 0.985 241 D HN 0.180 nan 8.370 nan 0.000 0.448 242 I N 0.409 120.936 120.570 -0.071 0.000 2.191 242 I HA -0.394 3.776 4.170 -0.000 0.000 0.248 242 I C 1.362 177.463 176.117 -0.027 0.000 1.061 242 I CA 1.680 62.941 61.300 -0.065 0.000 1.329 242 I CB -0.007 37.919 38.000 -0.124 0.000 1.024 242 I HN 0.128 nan 8.210 nan 0.000 0.423 243 Q N -0.275 119.514 119.800 -0.018 0.000 2.280 243 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 243 Q C 1.299 177.299 176.000 -0.000 0.000 0.903 243 Q CA 0.135 55.938 55.803 0.000 0.000 0.948 243 Q CB 0.466 29.211 28.738 0.012 0.000 1.058 243 Q HN 0.631 nan 8.270 nan 0.000 0.493 244 E N -1.066 119.131 120.200 -0.006 0.000 2.201 244 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 244 E C 1.081 177.679 176.600 -0.003 0.000 0.957 244 E CA 0.672 57.070 56.400 -0.003 0.000 0.858 244 E CB 0.774 30.471 29.700 -0.004 0.000 0.816 244 E HN 0.383 nan 8.360 nan 0.000 0.475 245 G N 0.295 109.090 108.800 -0.008 0.000 4.080 245 G HA2 0.018 3.978 3.960 -0.000 0.000 0.219 245 G HA3 0.018 3.978 3.960 -0.000 0.000 0.219 245 G C 0.311 175.202 174.900 -0.015 0.000 0.843 245 G CA -0.174 44.921 45.100 -0.008 0.000 0.856 245 G HN 0.382 nan 8.290 nan 0.000 0.616 246 A N 0.502 123.309 122.820 -0.022 0.000 2.671 246 A HA 0.316 4.636 4.320 -0.000 0.000 0.227 246 A C 1.016 178.582 177.584 -0.030 0.000 1.122 246 A CA 1.552 53.570 52.037 -0.032 0.000 0.846 246 A CB 0.213 19.187 19.000 -0.043 0.000 1.001 246 A HN 0.217 nan 8.150 nan 0.000 0.506 247 D N -0.904 119.473 120.400 -0.038 0.000 2.461 247 D HA 0.171 4.811 4.640 -0.000 0.000 0.266 247 D C 0.412 176.687 176.300 -0.042 0.000 1.085 247 D CA 0.898 54.878 54.000 -0.034 0.000 0.887 247 D CB 0.166 40.945 40.800 -0.034 0.000 1.309 247 D HN 0.697 nan 8.370 nan 0.000 0.498 248 M N 0.190 119.755 119.600 -0.058 0.000 2.664 248 M HA 0.505 4.985 4.480 -0.000 0.000 0.279 248 M C -1.283 174.967 176.300 -0.083 0.000 1.275 248 M CA -0.788 54.472 55.300 -0.068 0.000 0.829 248 M CB 2.421 34.972 32.600 -0.082 0.000 1.727 248 M HN -0.315 nan 8.290 nan 0.000 0.459 249 L N 0.841 122.014 121.223 -0.084 0.000 2.279 249 L HA 0.833 5.173 4.340 -0.000 0.000 0.262 249 L C -0.619 176.184 176.870 -0.111 0.000 1.019 249 L CA -0.718 54.066 54.840 -0.092 0.000 0.823 249 L CB 2.493 44.509 42.059 -0.071 0.000 1.358 249 L HN 0.816 nan 8.230 nan 0.000 0.432 250 M N 0.356 119.889 119.600 -0.111 0.000 2.622 250 M HA 0.628 5.108 4.480 -0.000 0.000 0.276 250 M C -2.092 174.163 176.300 -0.074 0.000 1.265 250 M CA -0.633 54.600 55.300 -0.111 0.000 0.850 250 M CB 2.772 35.241 32.600 -0.218 0.000 1.720 250 M HN 0.253 nan 8.290 nan 0.000 0.465 251 V N 2.814 122.705 119.914 -0.038 0.000 2.498 251 V HA 0.424 4.544 4.120 -0.000 0.000 0.283 251 V C -1.082 175.002 176.094 -0.017 0.000 1.015 251 V CA -0.666 61.580 62.300 -0.091 0.000 0.867 251 V CB 1.598 33.424 31.823 0.005 0.000 1.025 251 V HN 0.745 nan 8.190 nan 0.000 0.441 252 K N 6.295 126.624 120.400 -0.118 0.000 2.376 252 K HA 0.657 4.977 4.320 -0.000 0.000 0.257 252 K C -2.900 173.679 176.600 -0.035 0.000 0.939 252 K CA -1.921 54.399 56.287 0.054 0.000 0.809 252 K CB 3.109 35.691 32.500 0.138 0.000 1.121 252 K HN 0.277 nan 8.250 nan 0.000 0.425 253 P HA 0.101 nan 4.420 nan 0.000 0.282 253 P C -0.205 177.387 177.300 0.487 0.000 1.286 253 P CA -0.153 63.226 63.100 0.465 0.000 0.777 253 P CB 0.736 32.841 31.700 0.675 0.000 1.184 254 G N -0.703 108.392 108.800 0.492 0.000 2.534 254 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.224 254 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.224 254 G C 1.124 176.280 174.900 0.426 0.000 1.822 254 G CA 0.021 45.432 45.100 0.518 0.000 0.805 254 G HN 0.455 nan 8.290 nan 0.000 0.649 255 L N 1.933 123.370 121.223 0.356 0.000 2.058 255 L HA -0.123 4.217 4.340 -0.000 0.000 0.226 255 L C -0.158 176.675 176.870 -0.063 0.000 1.089 255 L CA 2.521 57.357 54.840 -0.006 0.000 0.799 255 L CB -1.609 40.445 42.059 -0.008 0.000 0.900 255 L HN 0.149 nan 8.230 nan 0.000 0.442 256 P HA -0.094 nan 4.420 nan 0.000 0.230 256 P C 0.008 176.998 177.300 -0.517 0.000 1.158 256 P CA 1.216 64.102 63.100 -0.357 0.000 0.769 256 P CB -0.067 31.357 31.700 -0.460 0.000 0.807 257 Y N -2.748 117.671 120.300 0.199 0.000 2.721 257 Y HA 0.248 4.798 4.550 -0.000 0.000 0.251 257 Y C 1.463 177.487 175.900 0.207 0.000 1.136 257 Y CA -0.626 57.634 58.100 0.266 0.000 1.142 257 Y CB -0.514 38.270 38.460 0.541 0.000 1.212 257 Y HN -0.222 nan 8.280 nan 0.000 0.565 258 L N 1.665 123.004 121.223 0.193 0.000 2.043 258 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 258 L C 2.355 179.298 176.870 0.122 0.000 1.075 258 L CA 2.429 57.334 54.840 0.110 0.000 0.752 258 L CB -0.522 41.507 42.059 -0.050 0.000 0.891 258 L HN 0.501 nan 8.230 nan 0.000 0.432 259 D N -1.460 119.008 120.400 0.113 0.000 2.190 259 D HA -0.324 4.316 4.640 -0.000 0.000 0.200 259 D C 1.909 178.294 176.300 0.142 0.000 0.992 259 D CA 1.556 55.618 54.000 0.103 0.000 0.854 259 D CB -0.257 40.596 40.800 0.088 0.000 0.936 259 D HN 0.358 nan 8.370 nan 0.000 0.462 260 M N 0.367 120.098 119.600 0.218 0.000 2.619 260 M HA 0.015 4.495 4.480 -0.000 0.000 0.251 260 M C 1.749 178.155 176.300 0.178 0.000 1.106 260 M CA 0.355 55.795 55.300 0.234 0.000 1.086 260 M CB 0.327 33.159 32.600 0.388 0.000 1.465 260 M HN -0.077 nan 8.290 nan 0.000 0.506 261 V N -1.124 118.888 119.914 0.164 0.000 2.426 261 V HA -0.095 4.025 4.120 -0.000 0.000 0.242 261 V C 2.320 178.476 176.094 0.104 0.000 1.036 261 V CA 1.356 63.736 62.300 0.133 0.000 1.044 261 V CB -0.579 31.338 31.823 0.157 0.000 0.688 261 V HN 0.367 nan 8.190 nan 0.000 0.462 262 R N 1.212 121.767 120.500 0.093 0.000 2.096 262 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 262 R C 2.049 178.392 176.300 0.073 0.000 1.127 262 R CA 2.171 58.313 56.100 0.070 0.000 0.968 262 R CB -0.609 29.722 30.300 0.052 0.000 0.861 262 R HN 0.614 nan 8.270 nan 0.000 0.440 263 E N -0.440 119.813 120.200 0.089 0.000 2.047 263 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 263 E C 1.795 178.459 176.600 0.107 0.000 0.987 263 E CA 1.755 58.210 56.400 0.090 0.000 0.799 263 E CB 0.023 29.784 29.700 0.102 0.000 0.752 263 E HN 0.280 nan 8.360 nan 0.000 0.449 264 V N -0.352 119.635 119.914 0.121 0.000 2.626 264 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 264 V C 2.202 178.385 176.094 0.148 0.000 1.067 264 V CA 1.777 64.166 62.300 0.148 0.000 1.081 264 V CB -0.592 31.290 31.823 0.098 0.000 0.686 264 V HN 0.061 nan 8.190 nan 0.000 0.468 265 K N 1.499 121.959 120.400 0.100 0.000 1.984 265 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 265 K C 1.875 178.512 176.600 0.063 0.000 1.046 265 K CA 2.184 58.518 56.287 0.078 0.000 0.934 265 K CB -0.864 31.672 32.500 0.060 0.000 0.717 265 K HN 0.543 nan 8.250 nan 0.000 0.438 266 D N 0.433 120.862 120.400 0.048 0.000 2.133 266 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 266 D C 1.766 178.056 176.300 -0.016 0.000 0.997 266 D CA 1.256 55.267 54.000 0.018 0.000 0.840 266 D CB 0.007 40.818 40.800 0.019 0.000 0.947 266 D HN 0.286 nan 8.370 nan 0.000 0.452 267 K N -0.453 119.943 120.400 -0.007 0.000 2.217 267 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 267 K C 0.003 176.312 176.600 -0.485 0.000 1.051 267 K CA 0.722 56.906 56.287 -0.171 0.000 0.952 267 K CB 0.169 32.646 32.500 -0.038 0.000 0.736 267 K HN 0.250 nan 8.250 nan 0.000 0.453 268 H N -1.192 117.888 119.070 0.016 0.000 2.596 268 H HA 0.105 4.661 4.556 -0.000 0.000 0.240 268 H C -2.202 173.130 175.328 0.008 0.000 1.406 268 H CA -1.233 54.822 56.048 0.011 0.000 1.504 268 H CB 1.192 30.961 29.762 0.010 0.000 1.688 268 H HN 0.034 nan 8.280 nan 0.000 0.546 269 P HA -0.082 nan 4.420 nan 0.000 0.235 269 P C 0.690 178.012 177.300 0.038 0.000 1.177 269 P CA 0.638 63.765 63.100 0.044 0.000 0.785 269 P CB 0.637 32.349 31.700 0.019 0.000 0.885 270 E N 0.425 120.651 120.200 0.044 0.000 2.382 270 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 270 E C 0.242 176.861 176.600 0.031 0.000 1.125 270 E CA 0.215 56.634 56.400 0.032 0.000 0.929 270 E CB -0.398 29.320 29.700 0.031 0.000 1.053 270 E HN 0.359 nan 8.360 nan 0.000 0.475 271 L N 0.298 121.541 121.223 0.034 0.000 2.415 271 L HA 0.442 4.782 4.340 -0.000 0.000 0.256 271 L C -2.666 174.208 176.870 0.007 0.000 1.010 271 L CA -2.565 52.285 54.840 0.017 0.000 0.826 271 L CB 2.598 44.666 42.059 0.016 0.000 1.405 271 L HN -0.184 nan 8.230 nan 0.000 0.410 272 P HA 0.303 nan 4.420 nan 0.000 0.278 272 P C -1.278 176.009 177.300 -0.023 0.000 1.238 272 P CA -0.374 62.715 63.100 -0.018 0.000 0.794 272 P CB 0.898 32.579 31.700 -0.031 0.000 0.955 273 L N 2.478 123.691 121.223 -0.017 0.000 2.333 273 L HA 0.735 5.075 4.340 -0.000 0.000 0.280 273 L C -0.820 176.030 176.870 -0.032 0.000 1.004 273 L CA -0.581 54.249 54.840 -0.016 0.000 0.820 273 L CB 1.166 43.234 42.059 0.015 0.000 1.247 273 L HN 0.428 nan 8.230 nan 0.000 0.416 274 A N 4.450 127.234 122.820 -0.060 0.000 2.342 274 A HA 0.756 5.076 4.320 -0.000 0.000 0.323 274 A C -1.401 176.146 177.584 -0.060 0.000 1.125 274 A CA -0.576 51.407 52.037 -0.091 0.000 0.785 274 A CB 1.771 20.676 19.000 -0.158 0.000 1.221 274 A HN 0.705 nan 8.150 nan 0.000 0.463 275 V N 3.420 123.300 119.914 -0.056 0.000 2.487 275 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 275 V C -1.650 174.423 176.094 -0.035 0.000 1.028 275 V CA -0.594 61.720 62.300 0.025 0.000 0.860 275 V CB 1.330 33.248 31.823 0.159 0.000 0.991 275 V HN 0.800 nan 8.190 nan 0.000 0.427 276 Y N 5.424 125.710 120.300 -0.024 0.000 2.452 276 Y HA 0.340 4.890 4.550 -0.000 0.000 0.348 276 Y C 0.785 176.713 175.900 0.046 0.000 0.985 276 Y CA -0.125 57.969 58.100 -0.011 0.000 1.214 276 Y CB 1.083 39.592 38.460 0.082 0.000 1.136 276 Y HN 0.768 nan 8.280 nan 0.000 0.523 277 Q N 6.877 126.828 119.800 0.251 0.000 3.184 277 Q HA 0.307 4.647 4.340 -0.000 0.000 0.288 277 Q C -0.181 176.096 176.000 0.461 0.000 1.412 277 Q CA -0.551 55.429 55.803 0.294 0.000 0.991 277 Q CB -0.274 28.538 28.738 0.124 0.000 1.688 277 Q HN 0.671 nan 8.270 nan 0.000 0.554 278 V N -0.086 120.130 119.914 0.503 0.000 3.549 278 V HA -0.135 3.985 4.120 -0.000 0.000 0.300 278 V C 1.460 177.936 176.094 0.637 0.000 1.154 278 V CA 0.706 63.285 62.300 0.464 0.000 1.268 278 V CB 0.284 32.302 31.823 0.325 0.000 1.054 278 V HN 0.789 nan 8.190 nan 0.000 0.501 279 S N 2.068 118.198 115.700 0.716 0.000 2.369 279 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 279 S C 2.022 176.876 174.600 0.424 0.000 1.043 279 S CA 1.617 60.108 58.200 0.484 0.000 1.074 279 S CB -1.824 61.553 63.200 0.294 0.000 0.962 279 S HN 1.708 nan 8.310 nan 0.000 0.433 280 G N 1.980 111.020 108.800 0.400 0.000 2.553 280 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 280 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 280 G C 1.319 176.358 174.900 0.232 0.000 1.195 280 G CA 1.225 46.554 45.100 0.381 0.000 0.779 280 G HN 0.678 nan 8.290 nan 0.000 0.577 281 E N -0.387 119.872 120.200 0.099 0.000 2.070 281 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 281 E C 2.076 178.908 176.600 0.387 0.000 1.004 281 E CA 1.082 57.548 56.400 0.110 0.000 0.805 281 E CB -0.308 29.493 29.700 0.167 0.000 0.744 281 E HN 0.410 nan 8.360 nan 0.000 0.451 282 F N 1.562 121.737 119.950 0.375 0.000 2.015 282 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 282 F C 2.311 178.391 175.800 0.467 0.000 1.141 282 F CA 1.928 60.192 58.000 0.439 0.000 1.192 282 F CB -0.905 38.239 39.000 0.240 0.000 0.957 282 F HN 0.009 nan 8.300 nan 0.000 0.491 283 A N 0.885 124.178 122.820 0.789 0.000 1.882 283 A HA -0.368 3.952 4.320 -0.000 0.000 0.220 283 A C 2.306 180.272 177.584 0.636 0.000 1.253 283 A CA 2.933 55.391 52.037 0.701 0.000 0.664 283 A CB -1.231 18.026 19.000 0.428 0.000 0.838 283 A HN 0.622 nan 8.150 nan 0.000 0.460 284 M N -0.961 118.898 119.600 0.432 0.000 2.147 284 M HA -0.269 4.211 4.480 -0.000 0.000 0.253 284 M C 2.206 178.746 176.300 0.401 0.000 1.075 284 M CA 2.094 57.604 55.300 0.349 0.000 1.085 284 M CB -0.789 31.950 32.600 0.232 0.000 1.305 284 M HN 0.439 nan 8.290 nan 0.000 0.409 285 L N -1.506 119.970 121.223 0.421 0.000 2.131 285 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 285 L C 2.453 179.527 176.870 0.339 0.000 1.092 285 L CA 1.017 56.104 54.840 0.410 0.000 0.759 285 L CB -0.655 41.603 42.059 0.332 0.000 0.903 285 L HN 0.577 nan 8.230 nan 0.000 0.435 286 W N 1.244 122.699 121.300 0.257 0.000 2.423 286 W HA -0.182 4.478 4.660 -0.000 0.000 0.321 286 W C 2.611 179.136 176.519 0.010 0.000 1.180 286 W CA 1.840 59.266 57.345 0.135 0.000 1.322 286 W CB -0.630 28.913 29.460 0.138 0.000 1.174 286 W HN 0.231 nan 8.180 nan 0.000 0.470 287 H N -0.732 118.628 119.070 0.484 0.000 2.489 287 H HA -0.015 4.541 4.556 -0.000 0.000 0.293 287 H C 2.339 177.701 175.328 0.057 0.000 1.066 287 H CA 1.614 57.827 56.048 0.275 0.000 1.305 287 H CB -1.010 28.898 29.762 0.244 0.000 1.386 287 H HN 0.229 nan 8.280 nan 0.000 0.551 288 G N -0.390 108.494 108.800 0.141 0.000 2.534 288 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 288 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 288 G C 1.592 176.028 174.900 -0.773 0.000 1.128 288 G CA 0.679 45.704 45.100 -0.126 0.000 0.784 288 G HN 0.537 nan 8.290 nan 0.000 0.542 289 A N -0.097 122.392 122.820 -0.552 0.000 1.938 289 A HA 0.231 4.551 4.320 -0.000 0.000 0.207 289 A C 2.017 179.375 177.584 -0.377 0.000 1.292 289 A CA 1.118 52.771 52.037 -0.640 0.000 0.700 289 A CB -0.263 18.500 19.000 -0.395 0.000 0.947 289 A HN 0.289 nan 8.150 nan 0.000 0.476 290 Q N -0.288 119.337 119.800 -0.291 0.000 2.508 290 Q HA 0.024 4.364 4.340 -0.000 0.000 0.214 290 Q C 1.284 177.231 176.000 -0.088 0.000 0.979 290 Q CA 0.793 56.487 55.803 -0.181 0.000 0.911 290 Q CB -0.194 28.459 28.738 -0.141 0.000 0.969 290 Q HN 0.605 nan 8.270 nan 0.000 0.504 291 A N -0.565 122.195 122.820 -0.100 0.000 2.379 291 A HA 0.396 4.716 4.320 -0.000 0.000 0.236 291 A C 0.935 178.469 177.584 -0.083 0.000 1.272 291 A CA 0.385 52.393 52.037 -0.048 0.000 0.886 291 A CB -0.171 18.826 19.000 -0.004 0.000 0.962 291 A HN 0.381 nan 8.150 nan 0.000 0.504 292 G N -1.504 107.218 108.800 -0.129 0.000 2.324 292 G HA2 0.070 4.030 3.960 -0.000 0.000 0.292 292 G HA3 0.070 4.030 3.960 -0.000 0.000 0.292 292 G C 0.644 175.473 174.900 -0.119 0.000 1.079 292 G CA 0.358 45.393 45.100 -0.109 0.000 1.026 292 G HN 1.490 nan 8.290 nan 0.000 0.506 293 A N -0.324 122.349 122.820 -0.245 0.000 2.226 293 A HA 0.774 5.094 4.320 -0.000 0.000 0.207 293 A C 0.366 177.940 177.584 -0.016 0.000 1.293 293 A CA 1.328 53.261 52.037 -0.174 0.000 0.968 293 A CB 0.603 19.448 19.000 -0.258 0.000 1.044 293 A HN 1.871 nan 8.150 nan 0.000 0.493 294 F N -1.926 118.000 119.950 -0.039 0.000 2.636 294 F HA 0.337 4.864 4.527 -0.000 0.000 0.310 294 F C -1.290 174.459 175.800 -0.085 0.000 0.981 294 F CA -1.880 56.083 58.000 -0.062 0.000 1.080 294 F CB -0.608 38.352 39.000 -0.067 0.000 1.351 294 F HN -0.070 nan 8.300 nan 0.000 0.602 295 D N 3.121 123.575 120.400 0.091 0.000 2.772 295 D HA -0.105 4.535 4.640 -0.000 0.000 0.227 295 D C 0.929 177.248 176.300 0.032 0.000 1.114 295 D CA 0.555 54.564 54.000 0.014 0.000 0.832 295 D CB 1.036 41.824 40.800 -0.019 0.000 1.154 295 D HN 0.837 nan 8.370 nan 0.000 0.514 296 L N 5.364 126.582 121.223 -0.007 0.000 2.127 296 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 296 L C 2.511 179.250 176.870 -0.218 0.000 1.089 296 L CA 1.766 56.601 54.840 -0.008 0.000 0.757 296 L CB -0.404 41.680 42.059 0.041 0.000 0.899 296 L HN 0.535 nan 8.230 nan 0.000 0.434 297 R N -0.797 119.529 120.500 -0.289 0.000 2.113 297 R HA -0.236 4.104 4.340 -0.000 0.000 0.231 297 R C 2.022 177.888 176.300 -0.723 0.000 1.129 297 R CA 2.579 58.146 56.100 -0.889 0.000 0.915 297 R CB -1.091 28.950 30.300 -0.433 0.000 0.837 297 R HN 0.515 nan 8.270 nan 0.000 0.430 298 T N 0.200 114.526 114.554 -0.380 0.000 2.413 298 T HA -0.218 4.132 4.350 -0.000 0.000 0.244 298 T C 1.873 176.385 174.700 -0.313 0.000 1.300 298 T CA 3.009 64.933 62.100 -0.294 0.000 1.251 298 T CB -1.102 67.661 68.868 -0.175 0.000 0.865 298 T HN 0.506 nan 8.240 nan 0.000 0.395 299 A N 0.095 122.773 122.820 -0.238 0.000 1.900 299 A HA -0.167 4.153 4.320 -0.000 0.000 0.225 299 A C 2.735 180.157 177.584 -0.271 0.000 1.414 299 A CA 3.670 55.542 52.037 -0.276 0.000 0.702 299 A CB -1.458 17.446 19.000 -0.160 0.000 0.845 299 A HN 0.830 nan 8.150 nan 0.000 0.478 300 V N -0.157 119.560 119.914 -0.328 0.000 2.324 300 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 300 V C 2.562 178.489 176.094 -0.279 0.000 1.060 300 V CA 2.134 64.208 62.300 -0.377 0.000 1.042 300 V CB -0.841 30.663 31.823 -0.531 0.000 0.650 300 V HN 0.564 nan 8.190 nan 0.000 0.450 301 L N -0.355 120.646 121.223 -0.370 0.000 1.961 301 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 301 L C 2.671 179.443 176.870 -0.163 0.000 1.072 301 L CA 2.224 56.906 54.840 -0.264 0.000 0.749 301 L CB -0.706 41.149 42.059 -0.340 0.000 0.889 301 L HN 0.392 nan 8.230 nan 0.000 0.432 302 E N -0.297 119.785 120.200 -0.196 0.000 2.086 302 E HA -0.294 4.056 4.350 -0.000 0.000 0.205 302 E C 1.920 178.440 176.600 -0.133 0.000 1.027 302 E CA 2.435 58.735 56.400 -0.167 0.000 0.830 302 E CB -0.016 29.561 29.700 -0.206 0.000 0.751 302 E HN 0.437 nan 8.360 nan 0.000 0.456 303 T N 1.023 115.501 114.554 -0.127 0.000 2.653 303 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 303 T C 1.817 176.586 174.700 0.116 0.000 1.035 303 T CA 1.820 63.883 62.100 -0.062 0.000 1.154 303 T CB -0.162 68.730 68.868 0.041 0.000 0.862 303 T HN 0.183 nan 8.240 nan 0.000 0.441 304 M N 1.072 120.782 119.600 0.184 0.000 2.065 304 M HA -0.094 4.386 4.480 -0.000 0.000 0.259 304 M C 2.671 179.095 176.300 0.206 0.000 1.069 304 M CA 1.654 57.135 55.300 0.302 0.000 1.110 304 M CB -1.909 30.759 32.600 0.113 0.000 1.328 304 M HN 0.239 nan 8.290 nan 0.000 0.405 305 T N 1.344 115.925 114.554 0.046 0.000 2.653 305 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 305 T C 1.805 176.500 174.700 -0.009 0.000 1.035 305 T CA 2.150 64.252 62.100 0.003 0.000 1.154 305 T CB -0.466 68.370 68.868 -0.053 0.000 0.862 305 T HN 0.526 nan 8.240 nan 0.000 0.441 306 A N 0.847 123.614 122.820 -0.089 0.000 1.903 306 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 306 A C 1.990 179.481 177.584 -0.156 0.000 1.191 306 A CA 1.949 53.874 52.037 -0.187 0.000 0.638 306 A CB -1.168 17.623 19.000 -0.349 0.000 0.823 306 A HN 0.496 nan 8.150 nan 0.000 0.451 307 F N -0.499 119.447 119.950 -0.006 0.000 2.046 307 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 307 F C 2.632 178.435 175.800 0.004 0.000 1.123 307 F CA 1.762 59.769 58.000 0.011 0.000 1.199 307 F CB -0.561 38.451 39.000 0.020 0.000 0.972 307 F HN 0.066 nan 8.300 nan 0.000 0.474 308 R N 0.508 121.128 120.500 0.199 0.000 2.171 308 R HA -0.242 4.098 4.340 -0.000 0.000 0.232 308 R C 2.316 178.653 176.300 0.062 0.000 1.116 308 R CA 1.901 58.062 56.100 0.100 0.000 0.901 308 R CB -1.231 29.107 30.300 0.063 0.000 0.850 308 R HN 0.237 nan 8.270 nan 0.000 0.431 309 R N 0.603 121.122 120.500 0.031 0.000 2.244 309 R HA -0.153 4.187 4.340 -0.000 0.000 0.252 309 R C 0.982 177.290 176.300 0.014 0.000 1.177 309 R CA 1.723 57.828 56.100 0.009 0.000 1.004 309 R CB -0.199 30.090 30.300 -0.018 0.000 0.873 309 R HN 0.261 nan 8.270 nan 0.000 0.469 310 A N -0.576 122.262 122.820 0.029 0.000 2.640 310 A HA 0.361 4.681 4.320 -0.000 0.000 0.282 310 A C 1.169 178.789 177.584 0.060 0.000 1.357 310 A CA 0.443 52.502 52.037 0.037 0.000 0.946 310 A CB -0.100 18.918 19.000 0.030 0.000 1.065 310 A HN 0.558 nan 8.150 nan 0.000 0.541 311 G N -0.432 108.400 108.800 0.052 0.000 2.396 311 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.242 311 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.242 311 G C 0.854 175.789 174.900 0.058 0.000 1.069 311 G CA 0.218 45.348 45.100 0.050 0.000 0.633 311 G HN 1.958 nan 8.290 nan 0.000 0.517 312 A N 0.811 123.683 122.820 0.087 0.000 2.547 312 A HA 0.329 4.649 4.320 -0.000 0.000 0.269 312 A C 1.314 178.927 177.584 0.048 0.000 1.041 312 A CA 1.449 53.540 52.037 0.090 0.000 0.855 312 A CB -0.045 19.060 19.000 0.176 0.000 0.934 312 A HN 0.396 nan 8.150 nan 0.000 0.521 313 D N 1.533 121.943 120.400 0.017 0.000 2.249 313 D HA 0.087 4.726 4.640 -0.000 0.000 0.205 313 D C 0.318 176.603 176.300 -0.026 0.000 0.962 313 D CA 1.254 55.253 54.000 -0.003 0.000 0.860 313 D CB 0.198 40.992 40.800 -0.010 0.000 0.955 313 D HN 0.645 nan 8.370 nan 0.000 0.505 314 I N 1.259 121.801 120.570 -0.048 0.000 2.447 314 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 314 I C -1.021 175.020 176.117 -0.127 0.000 1.023 314 I CA -0.768 60.480 61.300 -0.086 0.000 1.083 314 I CB 2.313 40.250 38.000 -0.106 0.000 1.245 314 I HN -0.340 nan 8.210 nan 0.000 0.434 315 I N 7.399 127.880 120.570 -0.148 0.000 2.330 315 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 315 I C -0.006 175.965 176.117 -0.245 0.000 1.001 315 I CA -0.205 60.950 61.300 -0.241 0.000 1.193 315 I CB 1.133 38.988 38.000 -0.242 0.000 1.345 315 I HN 0.353 nan 8.210 nan 0.000 0.461 316 I N 5.711 126.083 120.570 -0.330 0.000 2.287 316 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 316 I C 0.278 176.185 176.117 -0.349 0.000 1.069 316 I CA -0.091 60.971 61.300 -0.397 0.000 1.237 316 I CB 0.700 38.273 38.000 -0.711 0.000 1.418 316 I HN 0.480 nan 8.210 nan 0.000 0.481 317 T N 4.311 118.775 114.554 -0.150 0.000 2.863 317 T HA 0.355 4.705 4.350 -0.000 0.000 0.285 317 T C 0.442 175.263 174.700 0.202 0.000 1.009 317 T CA -0.279 61.844 62.100 0.039 0.000 0.989 317 T CB 0.871 69.868 68.868 0.214 0.000 1.004 317 T HN 0.338 nan 8.240 nan 0.000 0.455 318 Y N 2.790 123.360 120.300 0.449 0.000 2.578 318 Y HA 0.246 4.796 4.550 -0.000 0.000 0.297 318 Y C 1.149 177.387 175.900 0.562 0.000 1.176 318 Y CA -0.017 58.333 58.100 0.416 0.000 1.315 318 Y CB -0.328 38.140 38.460 0.014 0.000 1.031 318 Y HN 0.633 nan 8.280 nan 0.000 0.524 319 F N -1.427 118.939 119.950 0.694 0.000 2.749 319 F HA 0.238 4.765 4.527 -0.000 0.000 0.300 319 F C 2.197 178.104 175.800 0.178 0.000 1.103 319 F CA 0.081 58.364 58.000 0.472 0.000 1.342 319 F CB -0.586 38.612 39.000 0.329 0.000 1.098 319 F HN 0.014 nan 8.300 nan 0.000 0.586 320 A N 1.310 124.282 122.820 0.254 0.000 1.916 320 A HA -0.293 4.027 4.320 -0.000 0.000 0.224 320 A C -0.174 177.313 177.584 -0.160 0.000 1.366 320 A CA 2.566 54.599 52.037 -0.006 0.000 0.692 320 A CB -2.089 16.866 19.000 -0.075 0.000 0.841 320 A HN 0.234 nan 8.150 nan 0.000 0.480 321 P HA -0.190 nan 4.420 nan 0.000 0.211 321 P C 1.148 178.358 177.300 -0.149 0.000 1.179 321 P CA 1.617 64.526 63.100 -0.318 0.000 0.910 321 P CB -0.285 31.167 31.700 -0.414 0.000 0.785 322 Q N -0.859 118.883 119.800 -0.097 0.000 2.362 322 Q HA 0.018 4.358 4.340 -0.000 0.000 0.215 322 Q C 1.177 177.035 176.000 -0.236 0.000 0.944 322 Q CA 0.553 56.220 55.803 -0.227 0.000 0.964 322 Q CB -0.702 27.889 28.738 -0.244 0.000 0.998 322 Q HN 0.335 nan 8.270 nan 0.000 0.488 323 L N -0.805 120.429 121.223 0.019 0.000 2.588 323 L HA 0.118 4.458 4.340 -0.000 0.000 0.194 323 L C 1.925 178.883 176.870 0.148 0.000 1.070 323 L CA -0.012 54.969 54.840 0.234 0.000 0.852 323 L CB 0.109 42.303 42.059 0.225 0.000 1.199 323 L HN 0.239 nan 8.230 nan 0.000 0.486 324 L N 0.756 122.003 121.223 0.040 0.000 2.137 324 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 324 L C 2.378 179.262 176.870 0.023 0.000 1.085 324 L CA 1.454 56.302 54.840 0.014 0.000 0.760 324 L CB -0.304 41.730 42.059 -0.040 0.000 0.893 324 L HN 0.219 nan 8.230 nan 0.000 0.434 325 K N -1.269 119.130 120.400 -0.001 0.000 2.262 325 K HA -0.143 4.177 4.320 -0.000 0.000 0.200 325 K C 1.819 178.473 176.600 0.089 0.000 1.049 325 K CA 0.710 56.994 56.287 -0.006 0.000 0.979 325 K CB -0.216 32.230 32.500 -0.090 0.000 0.773 325 K HN 0.143 nan 8.250 nan 0.000 0.474 326 W N 0.680 121.969 121.300 -0.019 0.000 2.388 326 W HA 0.013 4.673 4.660 -0.000 0.000 0.294 326 W C 0.207 176.710 176.519 -0.028 0.000 1.212 326 W CA 0.601 57.929 57.345 -0.027 0.000 1.271 326 W CB -0.376 29.061 29.460 -0.038 0.000 1.126 326 W HN -0.010 nan 8.180 nan 0.000 0.535 327 L N 1.810 123.157 121.223 0.206 0.000 2.858 327 L HA -0.009 4.331 4.340 -0.000 0.000 0.243 327 L C 0.375 177.286 176.870 0.068 0.000 1.416 327 L CA 1.018 55.916 54.840 0.095 0.000 1.182 327 L CB -1.650 40.449 42.059 0.067 0.000 1.564 327 L HN -0.353 nan 8.230 nan 0.000 0.436 328 K N 0.000 120.448 120.400 0.080 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.319 56.287 0.054 0.000 0.838 328 K CB 0.000 32.533 32.500 0.054 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543