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 2zcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAITGATGQ LGHYVIESLM KTVPASQIVA IVRNPAKAQA LAAQGITVRQ DATA SEQUENCE ADYGDEAALT SALQGVEKLL LISSSEVGQR APQHRNVINA AKAAGVKFIA DATA SEQUENCE YTSLLHADTS PLGLADEHIE TEKMLADSGI VYTLLRNGWY SENYLASAPA DATA SEQUENCE ALEHGVFIGA AGDGKIASAT RADYAAAAAR VISEAGHEGK VYELAGDSAW DATA SEQUENCE TLTQLAAELT KQSGKQVTYQ NLSEADFAAA LKSVGLPDGL ADMLADSDVG DATA SEQUENCE ASKGGLFDDS KTLSKLIGHP TTTLAESVSH LFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 I N 3.645 124.240 120.570 0.041 0.000 2.460 2 I HA 0.869 5.034 4.170 -0.008 0.000 0.298 2 I C 0.009 176.141 176.117 0.026 0.000 0.989 2 I CA -0.695 60.629 61.300 0.040 0.000 1.173 2 I CB 1.920 39.947 38.000 0.045 0.000 1.338 2 I HN 0.796 nan 8.210 nan 0.000 0.456 3 A N 6.891 129.721 122.820 0.017 0.000 2.384 3 A HA 0.946 5.261 4.320 -0.008 0.000 0.312 3 A C -0.884 176.702 177.584 0.004 0.000 1.113 3 A CA -0.542 51.502 52.037 0.011 0.000 0.779 3 A CB 1.439 20.445 19.000 0.010 0.000 1.307 3 A HN 0.654 nan 8.150 nan 0.000 0.436 4 I N 1.042 121.616 120.570 0.007 0.000 2.610 4 I HA 0.315 4.480 4.170 -0.008 0.000 0.289 4 I C 0.377 176.501 176.117 0.013 0.000 1.163 4 I CA -0.392 60.912 61.300 0.007 0.000 1.044 4 I CB 2.736 40.742 38.000 0.011 0.000 1.251 4 I HN 0.878 nan 8.210 nan 0.000 0.424 5 T N 1.209 115.772 114.554 0.016 0.000 2.824 5 T HA 0.494 4.840 4.350 -0.008 0.000 0.277 5 T C 1.210 175.928 174.700 0.031 0.000 0.975 5 T CA 0.209 62.324 62.100 0.026 0.000 0.966 5 T CB 1.431 70.320 68.868 0.036 0.000 1.054 5 T HN 1.110 nan 8.240 nan 0.000 0.533 6 G N -0.088 108.734 108.800 0.037 0.000 2.309 6 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.286 6 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.286 6 G C 1.111 176.028 174.900 0.029 0.000 1.002 6 G CA 0.533 45.655 45.100 0.037 0.000 0.786 6 G HN 1.510 nan 8.290 nan 0.000 0.511 7 A N -0.385 122.450 122.820 0.024 0.000 2.024 7 A HA 0.076 4.392 4.320 -0.008 0.000 0.220 7 A C 2.512 180.110 177.584 0.023 0.000 1.164 7 A CA 2.554 54.605 52.037 0.024 0.000 0.643 7 A CB -0.620 18.392 19.000 0.021 0.000 0.806 7 A HN 1.454 nan 8.150 nan 0.000 0.451 8 T N -2.877 111.683 114.554 0.010 0.000 3.129 8 T HA 0.381 4.727 4.350 -0.008 0.000 0.251 8 T C 0.915 175.600 174.700 -0.024 0.000 1.117 8 T CA 0.313 62.407 62.100 -0.011 0.000 1.034 8 T CB -0.145 68.712 68.868 -0.019 0.000 0.968 8 T HN 0.425 nan 8.240 nan 0.000 0.526 9 G N 0.433 109.231 108.800 -0.003 0.000 2.547 9 G HA2 0.351 4.307 3.960 -0.008 0.000 0.291 9 G HA3 0.351 4.307 3.960 -0.008 0.000 0.291 9 G C 0.589 175.480 174.900 -0.014 0.000 1.211 9 G CA -0.657 44.440 45.100 -0.005 0.000 0.950 9 G HN 0.297 nan 8.290 nan 0.000 0.504 10 Q N -0.820 118.967 119.800 -0.021 0.000 2.096 10 Q HA -0.158 4.178 4.340 -0.008 0.000 0.204 10 Q C 2.470 178.470 176.000 0.001 0.000 0.982 10 Q CA 1.199 56.974 55.803 -0.046 0.000 0.850 10 Q CB -0.251 28.482 28.738 -0.008 0.000 0.901 10 Q HN 0.449 nan 8.270 nan 0.000 0.422 11 L N 0.613 121.869 121.223 0.057 0.000 2.005 11 L HA -0.035 4.300 4.340 -0.008 0.000 0.207 11 L C 2.222 179.148 176.870 0.093 0.000 1.072 11 L CA 2.275 57.175 54.840 0.100 0.000 0.744 11 L CB -1.018 41.095 42.059 0.090 0.000 0.895 11 L HN 0.178 nan 8.230 nan 0.000 0.433 12 G N -1.544 107.290 108.800 0.057 0.000 2.442 12 G HA2 -0.362 3.593 3.960 -0.008 0.000 0.219 12 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.219 12 G C 1.660 176.580 174.900 0.033 0.000 1.141 12 G CA 1.007 46.133 45.100 0.044 0.000 0.763 12 G HN 0.703 nan 8.290 nan 0.000 0.554 13 H N -0.831 118.176 119.070 -0.104 0.000 2.352 13 H HA -0.157 4.396 4.556 -0.006 0.000 0.299 13 H C 2.217 177.457 175.328 -0.145 0.000 1.097 13 H CA 1.679 57.621 56.048 -0.177 0.000 1.311 13 H CB -0.105 29.461 29.762 -0.326 0.000 1.377 13 H HN 0.406 nan 8.280 nan 0.000 0.504 14 Y N 0.492 120.663 120.300 -0.216 0.000 2.242 14 Y HA -0.141 4.404 4.550 -0.009 0.000 0.291 14 Y C 2.996 178.805 175.900 -0.153 0.000 1.137 14 Y CA 0.920 58.867 58.100 -0.254 0.000 1.181 14 Y CB -0.593 37.784 38.460 -0.138 0.000 0.989 14 Y HN 0.028 nan 8.280 nan 0.000 0.527 15 V N 0.317 120.271 119.914 0.068 0.000 2.282 15 V HA -0.338 3.778 4.120 -0.008 0.000 0.249 15 V C 2.280 178.378 176.094 0.006 0.000 1.057 15 V CA 2.005 64.327 62.300 0.036 0.000 1.032 15 V CB -0.788 31.055 31.823 0.033 0.000 0.645 15 V HN 0.358 nan 8.190 nan 0.000 0.447 16 I N -0.288 120.272 120.570 -0.017 0.000 2.226 16 I HA -0.247 3.918 4.170 -0.008 0.000 0.245 16 I C 2.607 178.702 176.117 -0.037 0.000 1.100 16 I CA 1.716 63.003 61.300 -0.021 0.000 1.374 16 I CB -0.467 37.524 38.000 -0.014 0.000 1.057 16 I HN 0.403 nan 8.210 nan 0.000 0.413 17 E N 0.160 120.308 120.200 -0.087 0.000 2.077 17 E HA -0.217 4.129 4.350 -0.008 0.000 0.193 17 E C 2.284 178.870 176.600 -0.023 0.000 0.989 17 E CA 1.526 57.884 56.400 -0.069 0.000 0.800 17 E CB -0.112 29.519 29.700 -0.115 0.000 0.746 17 E HN 0.332 nan 8.360 nan 0.000 0.452 18 S N 0.760 116.454 115.700 -0.010 0.000 2.348 18 S HA -0.133 4.332 4.470 -0.008 0.000 0.221 18 S C 2.058 176.662 174.600 0.005 0.000 1.033 18 S CA 0.875 59.076 58.200 0.001 0.000 1.010 18 S CB -0.240 62.964 63.200 0.008 0.000 0.891 18 S HN 0.165 nan 8.310 nan 0.000 0.442 19 L N 1.075 122.302 121.223 0.007 0.000 2.079 19 L HA -0.108 4.228 4.340 -0.008 0.000 0.210 19 L C 2.606 179.484 176.870 0.013 0.000 1.081 19 L CA 1.253 56.101 54.840 0.014 0.000 0.752 19 L CB -0.470 41.599 42.059 0.017 0.000 0.896 19 L HN 0.411 nan 8.230 nan 0.000 0.433 20 M N -0.611 118.993 119.600 0.006 0.000 2.632 20 M HA -0.153 4.322 4.480 -0.008 0.000 0.256 20 M C 1.802 178.106 176.300 0.007 0.000 1.080 20 M CA 1.258 56.562 55.300 0.007 0.000 1.084 20 M CB -0.449 32.153 32.600 0.002 0.000 1.439 20 M HN 0.257 nan 8.290 nan 0.000 0.509 21 K N -0.200 120.204 120.400 0.007 0.000 2.228 21 K HA -0.034 4.281 4.320 -0.008 0.000 0.202 21 K C 1.733 178.340 176.600 0.011 0.000 1.051 21 K CA 1.662 57.953 56.287 0.007 0.000 0.960 21 K CB 0.108 32.611 32.500 0.004 0.000 0.743 21 K HN 0.416 nan 8.250 nan 0.000 0.458 22 T N -3.296 111.267 114.554 0.015 0.000 3.016 22 T HA 0.205 4.550 4.350 -0.008 0.000 0.271 22 T C 0.165 174.878 174.700 0.021 0.000 0.968 22 T CA -0.447 61.664 62.100 0.019 0.000 0.891 22 T CB 0.446 69.328 68.868 0.024 0.000 1.149 22 T HN -0.222 nan 8.240 nan 0.000 0.524 23 V N 4.253 124.179 119.914 0.021 0.000 2.487 23 V HA 0.521 4.636 4.120 -0.008 0.000 0.298 23 V C -2.501 173.604 176.094 0.018 0.000 1.028 23 V CA -2.425 59.889 62.300 0.022 0.000 0.860 23 V CB 1.913 33.752 31.823 0.027 0.000 0.991 23 V HN 0.197 nan 8.190 nan 0.000 0.427 24 P HA 0.086 nan 4.420 nan 0.000 0.267 24 P C 0.772 178.082 177.300 0.015 0.000 1.209 24 P CA 0.165 63.274 63.100 0.015 0.000 0.763 24 P CB 1.246 32.955 31.700 0.015 0.000 0.816 25 A N 4.646 127.474 122.820 0.013 0.000 1.954 25 A HA -0.292 4.024 4.320 -0.008 0.000 0.222 25 A C 2.311 179.904 177.584 0.014 0.000 1.199 25 A CA 2.866 54.911 52.037 0.013 0.000 0.657 25 A CB -1.766 17.241 19.000 0.012 0.000 0.823 25 A HN 0.669 nan 8.150 nan 0.000 0.463 26 S N -1.321 114.387 115.700 0.014 0.000 2.399 26 S HA -0.215 4.250 4.470 -0.008 0.000 0.231 26 S C 1.804 176.414 174.600 0.016 0.000 1.022 26 S CA 1.535 59.743 58.200 0.014 0.000 0.983 26 S CB -0.352 62.855 63.200 0.013 0.000 0.803 26 S HN 0.528 nan 8.310 nan 0.000 0.480 27 Q N 0.883 120.694 119.800 0.018 0.000 2.482 27 Q HA 0.341 4.676 4.340 -0.008 0.000 0.209 27 Q C -0.089 175.925 176.000 0.024 0.000 0.961 27 Q CA 0.340 56.157 55.803 0.022 0.000 0.945 27 Q CB -0.344 28.409 28.738 0.025 0.000 1.012 27 Q HN 0.711 nan 8.270 nan 0.000 0.515 28 I N 0.041 120.623 120.570 0.020 0.000 2.392 28 I HA 0.301 4.466 4.170 -0.008 0.000 0.295 28 I C -0.813 175.315 176.117 0.017 0.000 0.985 28 I CA -1.049 60.263 61.300 0.020 0.000 1.221 28 I CB 1.943 39.954 38.000 0.018 0.000 1.366 28 I HN -0.332 nan 8.210 nan 0.000 0.467 29 V N 5.350 125.275 119.914 0.017 0.000 2.443 29 V HA 0.546 4.661 4.120 -0.008 0.000 0.293 29 V C 0.013 176.115 176.094 0.014 0.000 1.021 29 V CA -0.568 61.741 62.300 0.015 0.000 0.848 29 V CB 1.646 33.478 31.823 0.015 0.000 0.998 29 V HN 0.827 nan 8.190 nan 0.000 0.424 30 A N 6.650 129.478 122.820 0.013 0.000 2.249 30 A HA 0.778 5.094 4.320 -0.008 0.000 0.314 30 A C -0.384 177.207 177.584 0.012 0.000 1.290 30 A CA -0.386 51.659 52.037 0.013 0.000 0.893 30 A CB 0.207 19.215 19.000 0.014 0.000 1.165 30 A HN 0.799 nan 8.150 nan 0.000 0.530 31 I N 4.508 125.085 120.570 0.013 0.000 2.291 31 I HA 0.313 4.478 4.170 -0.008 0.000 0.292 31 I C 0.023 176.148 176.117 0.013 0.000 1.064 31 I CA -0.402 60.905 61.300 0.012 0.000 1.269 31 I CB 0.821 38.829 38.000 0.013 0.000 1.418 31 I HN 0.513 nan 8.210 nan 0.000 0.485 32 V N 3.966 123.886 119.914 0.010 0.000 2.960 32 V HA 0.553 4.668 4.120 -0.008 0.000 0.315 32 V C 0.917 177.015 176.094 0.006 0.000 1.087 32 V CA -0.839 61.466 62.300 0.009 0.000 0.982 32 V CB 1.928 33.753 31.823 0.005 0.000 1.039 32 V HN 0.839 nan 8.190 nan 0.000 0.437 33 R N 1.433 121.936 120.500 0.005 0.000 2.140 33 R HA 0.211 4.547 4.340 -0.008 0.000 0.213 33 R C 0.464 176.763 176.300 -0.001 0.000 1.059 33 R CA 0.872 56.974 56.100 0.003 0.000 1.000 33 R CB -0.067 30.235 30.300 0.003 0.000 0.910 33 R HN 0.702 nan 8.270 nan 0.000 0.455 34 N N 1.614 120.312 118.700 -0.003 0.000 2.623 34 N HA 0.205 4.940 4.740 -0.008 0.000 0.256 34 N C -2.104 173.402 175.510 -0.007 0.000 1.045 34 N CA -2.427 50.619 53.050 -0.006 0.000 0.863 34 N CB 1.791 40.272 38.487 -0.009 0.000 1.182 34 N HN -0.158 nan 8.380 nan 0.000 0.523 35 P HA -0.107 nan 4.420 nan 0.000 0.225 35 P C 0.847 178.142 177.300 -0.009 0.000 1.148 35 P CA 0.612 63.709 63.100 -0.006 0.000 0.779 35 P CB 0.312 32.010 31.700 -0.003 0.000 0.780 36 A N 0.730 123.543 122.820 -0.011 0.000 1.972 36 A HA -0.083 4.232 4.320 -0.008 0.000 0.219 36 A C 2.294 179.867 177.584 -0.019 0.000 1.169 36 A CA 2.249 54.278 52.037 -0.013 0.000 0.635 36 A CB -1.306 17.686 19.000 -0.013 0.000 0.810 36 A HN 0.325 nan 8.150 nan 0.000 0.446 37 K N -0.728 119.660 120.400 -0.021 0.000 2.437 37 K HA 0.631 4.946 4.320 -0.008 0.000 0.198 37 K C 0.985 177.568 176.600 -0.030 0.000 1.024 37 K CA 0.827 57.096 56.287 -0.030 0.000 1.148 37 K CB -0.751 31.730 32.500 -0.031 0.000 0.860 37 K HN 0.858 nan 8.250 nan 0.000 0.515 38 A N 0.255 123.063 122.820 -0.019 0.000 2.545 38 A HA 0.171 4.487 4.320 -0.008 0.000 0.277 38 A C 1.612 179.189 177.584 -0.011 0.000 1.301 38 A CA -0.170 51.859 52.037 -0.013 0.000 0.935 38 A CB 0.007 19.003 19.000 -0.005 0.000 1.093 38 A HN 0.353 nan 8.150 nan 0.000 0.519 39 Q N 0.158 119.948 119.800 -0.018 0.000 2.045 39 Q HA -0.252 4.083 4.340 -0.008 0.000 0.206 39 Q C 2.411 178.405 176.000 -0.010 0.000 0.991 39 Q CA 2.024 57.818 55.803 -0.015 0.000 0.851 39 Q CB -0.406 28.319 28.738 -0.021 0.000 0.911 39 Q HN 0.715 nan 8.270 nan 0.000 0.418 40 A N 1.041 123.854 122.820 -0.013 0.000 1.858 40 A HA -0.150 4.165 4.320 -0.008 0.000 0.216 40 A C 2.620 180.212 177.584 0.014 0.000 1.190 40 A CA 2.443 54.481 52.037 0.001 0.000 0.617 40 A CB -1.432 17.571 19.000 0.004 0.000 0.827 40 A HN 0.368 nan 8.150 nan 0.000 0.443 41 L N -0.892 120.340 121.223 0.016 0.000 2.051 41 L HA 0.032 4.367 4.340 -0.008 0.000 0.214 41 L C 2.968 179.845 176.870 0.012 0.000 1.076 41 L CA 3.124 57.975 54.840 0.018 0.000 0.758 41 L CB -2.181 39.888 42.059 0.017 0.000 0.890 41 L HN 0.743 nan 8.230 nan 0.000 0.433 42 A N -0.529 122.295 122.820 0.007 0.000 1.933 42 A HA 0.297 4.612 4.320 -0.008 0.000 0.218 42 A C 2.213 179.800 177.584 0.006 0.000 1.175 42 A CA 1.317 53.357 52.037 0.005 0.000 0.628 42 A CB -0.798 18.203 19.000 0.002 0.000 0.814 42 A HN 1.728 nan 8.150 nan 0.000 0.444 43 A N -0.874 121.949 122.820 0.006 0.000 2.916 43 A HA 0.436 4.751 4.320 -0.008 0.000 0.254 43 A C 0.756 178.346 177.584 0.009 0.000 1.544 43 A CA 0.228 52.269 52.037 0.006 0.000 1.224 43 A CB -0.532 18.471 19.000 0.004 0.000 1.012 43 A HN 0.612 nan 8.150 nan 0.000 0.636 44 Q N -1.710 118.096 119.800 0.010 0.000 1.793 44 Q HA 0.198 4.533 4.340 -0.008 0.000 0.186 44 Q C 0.942 176.949 176.000 0.010 0.000 0.714 44 Q CA 0.358 56.168 55.803 0.011 0.000 0.808 44 Q CB 0.726 29.473 28.738 0.014 0.000 1.211 44 Q HN 1.127 nan 8.270 nan 0.000 0.402 45 G N 1.299 110.105 108.800 0.009 0.000 2.195 45 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.224 45 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.224 45 G C 0.007 174.913 174.900 0.010 0.000 0.990 45 G CA -0.232 44.874 45.100 0.009 0.000 0.639 45 G HN 0.149 nan 8.290 nan 0.000 0.514 46 I N 2.585 123.162 120.570 0.011 0.000 2.648 46 I HA 0.305 4.471 4.170 -0.008 0.000 0.284 46 I C 1.209 177.332 176.117 0.011 0.000 1.153 46 I CA 0.573 61.880 61.300 0.012 0.000 1.426 46 I CB 0.918 38.926 38.000 0.014 0.000 1.381 46 I HN 0.061 nan 8.210 nan 0.000 0.571 47 T N 6.026 120.586 114.554 0.011 0.000 2.884 47 T HA 0.417 4.762 4.350 -0.008 0.000 0.298 47 T C -0.218 174.488 174.700 0.010 0.000 0.998 47 T CA -0.359 61.747 62.100 0.010 0.000 1.124 47 T CB 0.533 69.408 68.868 0.011 0.000 0.931 47 T HN 0.275 nan 8.240 nan 0.000 0.531 48 V N 5.289 125.208 119.914 0.008 0.000 2.444 48 V HA 0.492 4.608 4.120 -0.008 0.000 0.294 48 V C 0.036 176.134 176.094 0.006 0.000 1.022 48 V CA -0.909 61.395 62.300 0.007 0.000 0.850 48 V CB 1.489 33.315 31.823 0.005 0.000 0.992 48 V HN 0.735 nan 8.190 nan 0.000 0.426 49 R N 3.013 123.517 120.500 0.007 0.000 2.437 49 R HA 0.448 4.784 4.340 -0.008 0.000 0.310 49 R C -0.625 175.679 176.300 0.006 0.000 0.955 49 R CA -0.732 55.372 56.100 0.006 0.000 0.851 49 R CB 2.111 32.416 30.300 0.008 0.000 1.161 49 R HN 0.638 nan 8.270 nan 0.000 0.446 50 Q N 2.232 122.035 119.800 0.004 0.000 2.286 50 Q HA 0.463 4.798 4.340 -0.008 0.000 0.257 50 Q C -1.383 174.620 176.000 0.004 0.000 0.941 50 Q CA 0.063 55.868 55.803 0.004 0.000 0.912 50 Q CB 1.694 30.433 28.738 0.002 0.000 1.192 50 Q HN 0.769 nan 8.270 nan 0.000 0.410 51 A N 4.491 127.314 122.820 0.005 0.000 2.485 51 A HA 0.174 4.489 4.320 -0.008 0.000 0.285 51 A C -1.015 176.572 177.584 0.006 0.000 1.045 51 A CA -0.764 51.276 52.037 0.006 0.000 0.792 51 A CB 0.866 19.870 19.000 0.008 0.000 1.307 51 A HN 0.756 nan 8.150 nan 0.000 0.406 52 D N 2.989 123.391 120.400 0.003 0.000 2.363 52 D HA 0.223 4.858 4.640 -0.008 0.000 0.263 52 D C 1.542 177.844 176.300 0.003 0.000 1.258 52 D CA 1.094 55.095 54.000 0.001 0.000 0.907 52 D CB 0.291 41.090 40.800 -0.002 0.000 1.107 52 D HN 0.827 nan 8.370 nan 0.000 0.495 53 Y N 2.256 122.560 120.300 0.006 0.000 2.283 53 Y HA -0.151 4.395 4.550 -0.008 0.000 0.285 53 Y C 2.217 178.118 175.900 0.001 0.000 1.176 53 Y CA 1.373 59.480 58.100 0.011 0.000 1.229 53 Y CB -0.664 37.805 38.460 0.016 0.000 0.975 53 Y HN 0.633 nan 8.280 nan 0.000 0.537 54 G N -1.125 107.671 108.800 -0.007 0.000 3.181 54 G HA2 0.263 4.218 3.960 -0.008 0.000 0.219 54 G HA3 0.263 4.218 3.960 -0.008 0.000 0.219 54 G C -0.062 174.833 174.900 -0.009 0.000 1.182 54 G CA 0.677 45.770 45.100 -0.012 0.000 0.791 54 G HN 0.493 nan 8.290 nan 0.000 0.537 55 D N 0.335 120.732 120.400 -0.004 0.000 2.446 55 D HA 0.139 4.774 4.640 -0.008 0.000 0.251 55 D C 0.883 177.182 176.300 -0.002 0.000 1.137 55 D CA -0.450 53.548 54.000 -0.003 0.000 0.890 55 D CB 1.118 41.916 40.800 -0.002 0.000 1.071 55 D HN 0.233 nan 8.370 nan 0.000 0.528 56 E N 2.584 122.782 120.200 -0.003 0.000 2.077 56 E HA -0.204 4.141 4.350 -0.008 0.000 0.193 56 E C 1.679 178.278 176.600 -0.001 0.000 0.989 56 E CA 1.138 57.536 56.400 -0.002 0.000 0.800 56 E CB 0.293 29.990 29.700 -0.005 0.000 0.746 56 E HN 0.545 nan 8.360 nan 0.000 0.452 57 A N 1.409 124.229 122.820 -0.001 0.000 1.873 57 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 57 A C 2.442 180.027 177.584 0.001 0.000 1.193 57 A CA 2.258 54.295 52.037 -0.000 0.000 0.629 57 A CB -1.022 17.977 19.000 -0.001 0.000 0.826 57 A HN 0.423 nan 8.150 nan 0.000 0.447 58 A N -0.660 122.160 122.820 0.001 0.000 1.933 58 A HA -0.042 4.274 4.320 -0.008 0.000 0.218 58 A C 2.180 179.766 177.584 0.004 0.000 1.175 58 A CA 1.555 53.594 52.037 0.002 0.000 0.628 58 A CB -0.592 18.409 19.000 0.002 0.000 0.814 58 A HN 0.489 nan 8.150 nan 0.000 0.444 59 L N -0.838 120.387 121.223 0.004 0.000 2.093 59 L HA -0.140 4.196 4.340 -0.008 0.000 0.208 59 L C 2.751 179.624 176.870 0.005 0.000 1.085 59 L CA 1.656 56.499 54.840 0.006 0.000 0.755 59 L CB -0.683 41.380 42.059 0.006 0.000 0.904 59 L HN 0.352 nan 8.230 nan 0.000 0.435 60 T N -1.294 113.262 114.554 0.004 0.000 2.777 60 T HA -0.142 4.204 4.350 -0.008 0.000 0.266 60 T C 2.138 176.841 174.700 0.006 0.000 1.040 60 T CA 1.577 63.680 62.100 0.004 0.000 1.141 60 T CB -0.095 68.775 68.868 0.003 0.000 0.868 60 T HN 0.245 nan 8.240 nan 0.000 0.444 61 S N 1.549 117.252 115.700 0.005 0.000 2.368 61 S HA -0.015 4.450 4.470 -0.008 0.000 0.225 61 S C 2.536 177.140 174.600 0.007 0.000 1.030 61 S CA 0.931 59.135 58.200 0.006 0.000 0.999 61 S CB -0.502 62.700 63.200 0.005 0.000 0.844 61 S HN 0.589 nan 8.310 nan 0.000 0.459 62 A N 0.704 123.528 122.820 0.007 0.000 2.067 62 A HA 0.133 4.449 4.320 -0.008 0.000 0.219 62 A C 1.806 179.396 177.584 0.009 0.000 1.158 62 A CA 0.860 52.902 52.037 0.008 0.000 0.661 62 A CB -0.418 18.587 19.000 0.008 0.000 0.801 62 A HN 0.475 nan 8.150 nan 0.000 0.452 63 L N -0.319 120.909 121.223 0.009 0.000 2.607 63 L HA 0.063 4.399 4.340 -0.008 0.000 0.228 63 L C 1.099 177.977 176.870 0.013 0.000 1.123 63 L CA -0.329 54.517 54.840 0.011 0.000 0.890 63 L CB -0.007 42.058 42.059 0.009 0.000 1.103 63 L HN 0.412 nan 8.230 nan 0.000 0.468 64 Q N 1.032 120.840 119.800 0.012 0.000 2.315 64 Q HA -0.008 4.327 4.340 -0.008 0.000 0.289 64 Q C 1.215 177.225 176.000 0.016 0.000 1.044 64 Q CA 1.360 57.171 55.803 0.013 0.000 0.920 64 Q CB 0.879 29.624 28.738 0.011 0.000 1.214 64 Q HN 0.445 nan 8.270 nan 0.000 0.392 65 G N 2.848 111.659 108.800 0.018 0.000 2.257 65 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.267 65 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.267 65 G C 0.143 175.059 174.900 0.026 0.000 0.984 65 G CA 0.315 45.428 45.100 0.021 0.000 0.626 65 G HN 0.592 nan 8.290 nan 0.000 0.540 66 V N 1.367 121.296 119.914 0.026 0.000 2.485 66 V HA 0.257 4.373 4.120 -0.008 0.000 0.287 66 V C 1.473 177.593 176.094 0.043 0.000 1.022 66 V CA 1.279 63.597 62.300 0.031 0.000 1.067 66 V CB 1.440 33.277 31.823 0.024 0.000 0.967 66 V HN 0.552 nan 8.190 nan 0.000 0.479 67 E N 4.181 124.414 120.200 0.055 0.000 2.102 67 E HA 0.055 4.401 4.350 -0.008 0.000 0.190 67 E C 0.299 176.966 176.600 0.111 0.000 0.971 67 E CA 0.525 56.971 56.400 0.077 0.000 0.821 67 E CB 0.431 30.177 29.700 0.077 0.000 0.777 67 E HN 0.666 nan 8.360 nan 0.000 0.460 68 K N 0.877 121.336 120.400 0.099 0.000 2.426 68 K HA 0.364 4.679 4.320 -0.008 0.000 0.254 68 K C -1.405 175.199 176.600 0.006 0.000 0.936 68 K CA -0.678 55.668 56.287 0.099 0.000 0.801 68 K CB 2.473 35.084 32.500 0.184 0.000 1.139 68 K HN -0.031 nan 8.250 nan 0.000 0.424 69 L N 3.693 124.873 121.223 -0.071 0.000 2.362 69 L HA 0.554 4.889 4.340 -0.008 0.000 0.275 69 L C -1.751 175.039 176.870 -0.133 0.000 0.998 69 L CA -0.916 53.879 54.840 -0.075 0.000 0.820 69 L CB 1.446 43.476 42.059 -0.049 0.000 1.270 69 L HN 0.590 nan 8.230 nan 0.000 0.415 70 L N 5.738 126.916 121.223 -0.076 0.000 2.265 70 L HA 0.509 4.844 4.340 -0.008 0.000 0.289 70 L C -1.099 175.756 176.870 -0.024 0.000 1.033 70 L CA -0.354 54.447 54.840 -0.066 0.000 0.814 70 L CB 1.316 43.353 42.059 -0.036 0.000 1.203 70 L HN 0.730 nan 8.230 nan 0.000 0.423 71 L N 7.205 128.430 121.223 0.003 0.000 2.397 71 L HA 0.453 4.788 4.340 -0.008 0.000 0.263 71 L C -0.326 176.580 176.870 0.061 0.000 1.136 71 L CA 0.074 54.937 54.840 0.038 0.000 1.019 71 L CB -0.285 41.798 42.059 0.039 0.000 1.352 71 L HN 0.534 nan 8.230 nan 0.000 0.420 72 I N 3.736 124.320 120.570 0.024 0.000 2.581 72 I HA 0.004 4.170 4.170 -0.008 0.000 0.285 72 I C 1.004 177.156 176.117 0.057 0.000 1.129 72 I CA -0.002 61.305 61.300 0.011 0.000 1.397 72 I CB 0.276 38.293 38.000 0.029 0.000 1.399 72 I HN 0.752 nan 8.210 nan 0.000 0.537 73 S N 4.292 120.019 115.700 0.045 0.000 2.549 73 S HA -0.049 4.417 4.470 -0.008 0.000 0.278 73 S C 0.296 175.065 174.600 0.282 0.000 1.344 73 S CA -0.741 57.599 58.200 0.233 0.000 1.025 73 S CB 0.859 64.213 63.200 0.256 0.000 0.851 73 S HN 0.662 nan 8.310 nan 0.000 0.530 74 S N 0.623 116.600 115.700 0.462 0.000 2.565 74 S HA 0.291 4.756 4.470 -0.008 0.000 0.276 74 S C 1.304 175.950 174.600 0.077 0.000 1.326 74 S CA -0.261 58.054 58.200 0.193 0.000 1.045 74 S CB 0.396 63.636 63.200 0.066 0.000 0.918 74 S HN 0.983 nan 8.310 nan 0.000 0.505 75 S N 2.131 117.856 115.700 0.042 0.000 2.527 75 S HA 0.130 4.596 4.470 -0.008 0.000 0.222 75 S C 1.036 175.630 174.600 -0.010 0.000 0.985 75 S CA 0.540 58.749 58.200 0.014 0.000 0.921 75 S CB -0.614 62.594 63.200 0.015 0.000 0.772 75 S HN 0.946 nan 8.310 nan 0.000 0.529 76 E N 1.695 121.882 120.200 -0.021 0.000 2.860 76 E HA 0.377 4.722 4.350 -0.008 0.000 0.318 76 E C 0.102 176.668 176.600 -0.058 0.000 1.481 76 E CA -0.090 56.287 56.400 -0.038 0.000 1.613 76 E CB -1.168 28.505 29.700 -0.045 0.000 1.279 76 E HN 0.519 nan 8.360 nan 0.000 0.489 77 V N 1.144 121.029 119.914 -0.048 0.000 2.479 77 V HA 0.400 4.515 4.120 -0.008 0.000 0.284 77 V C 1.409 177.472 176.094 -0.052 0.000 0.981 77 V CA 1.857 64.123 62.300 -0.057 0.000 1.139 77 V CB -0.248 31.555 31.823 -0.034 0.000 0.947 77 V HN 0.919 nan 8.190 nan 0.000 0.468 78 G N 3.284 112.043 108.800 -0.069 0.000 3.505 78 G HA2 0.038 3.993 3.960 -0.008 0.000 0.210 78 G HA3 0.038 3.993 3.960 -0.008 0.000 0.210 78 G C 0.530 175.389 174.900 -0.068 0.000 1.047 78 G CA 0.706 45.773 45.100 -0.055 0.000 0.884 78 G HN 1.466 nan 8.290 nan 0.000 0.434 79 Q N -0.323 119.425 119.800 -0.087 0.000 2.110 79 Q HA 0.722 5.057 4.340 -0.008 0.000 0.232 79 Q C 1.735 177.642 176.000 -0.155 0.000 0.810 79 Q CA 1.282 57.027 55.803 -0.097 0.000 1.083 79 Q CB -0.411 28.282 28.738 -0.074 0.000 1.193 79 Q HN 1.280 nan 8.270 nan 0.000 0.471 80 R N 0.174 120.550 120.500 -0.207 0.000 2.081 80 R HA 0.287 4.623 4.340 -0.008 0.000 0.235 80 R C 2.635 178.631 176.300 -0.507 0.000 1.131 80 R CA 2.188 58.050 56.100 -0.397 0.000 0.960 80 R CB -1.280 28.800 30.300 -0.368 0.000 0.856 80 R HN 1.069 nan 8.270 nan 0.000 0.436 81 A N 1.425 124.082 122.820 -0.271 0.000 1.851 81 A HA -0.070 4.245 4.320 -0.008 0.000 0.216 81 A C 0.392 177.893 177.584 -0.139 0.000 1.195 81 A CA 1.766 53.700 52.037 -0.173 0.000 0.622 81 A CB -1.236 17.707 19.000 -0.095 0.000 0.831 81 A HN 0.472 nan 8.150 nan 0.000 0.444 82 P HA -0.185 nan 4.420 nan 0.000 0.216 82 P C 1.475 178.729 177.300 -0.076 0.000 1.150 82 P CA 1.624 64.676 63.100 -0.080 0.000 0.843 82 P CB -0.126 31.532 31.700 -0.070 0.000 0.787 83 Q N -1.438 118.287 119.800 -0.125 0.000 2.050 83 Q HA -0.199 4.137 4.340 -0.008 0.000 0.202 83 Q C 2.104 178.113 176.000 0.016 0.000 0.980 83 Q CA 1.429 57.182 55.803 -0.082 0.000 0.840 83 Q CB -0.718 27.938 28.738 -0.137 0.000 0.898 83 Q HN 0.542 nan 8.270 nan 0.000 0.424 84 H N -0.485 118.549 119.070 -0.061 0.000 2.491 84 H HA -0.018 4.533 4.556 -0.008 0.000 0.290 84 H C 2.145 177.410 175.328 -0.105 0.000 1.050 84 H CA 0.289 56.281 56.048 -0.093 0.000 1.309 84 H CB 0.187 29.859 29.762 -0.150 0.000 1.392 84 H HN 0.110 nan 8.280 nan 0.000 0.554 85 R N 1.225 121.738 120.500 0.021 0.000 2.066 85 R HA -0.122 4.213 4.340 -0.008 0.000 0.232 85 R C 1.700 177.991 176.300 -0.015 0.000 1.131 85 R CA 1.627 57.716 56.100 -0.019 0.000 0.955 85 R CB -0.032 30.249 30.300 -0.031 0.000 0.851 85 R HN 0.400 nan 8.270 nan 0.000 0.432 86 N N -0.540 118.156 118.700 -0.007 0.000 2.043 86 N HA -0.187 4.548 4.740 -0.008 0.000 0.193 86 N C 1.791 177.301 175.510 -0.001 0.000 1.037 86 N CA 1.710 54.757 53.050 -0.005 0.000 0.851 86 N CB -0.065 38.421 38.487 -0.002 0.000 1.027 86 N HN -0.009 nan 8.380 nan 0.000 0.422 87 V N 1.748 121.670 119.914 0.013 0.000 2.282 87 V HA -0.248 3.867 4.120 -0.008 0.000 0.249 87 V C 2.086 178.167 176.094 -0.021 0.000 1.057 87 V CA 1.587 63.890 62.300 0.005 0.000 1.032 87 V CB -0.595 31.239 31.823 0.020 0.000 0.645 87 V HN 0.337 nan 8.190 nan 0.000 0.447 88 I N 0.390 120.936 120.570 -0.041 0.000 2.286 88 I HA -0.200 3.965 4.170 -0.008 0.000 0.248 88 I C 2.320 178.414 176.117 -0.038 0.000 1.115 88 I CA 1.370 62.633 61.300 -0.061 0.000 1.392 88 I CB -0.545 37.396 38.000 -0.099 0.000 1.065 88 I HN 0.376 nan 8.210 nan 0.000 0.418 89 N N 1.151 119.834 118.700 -0.028 0.000 2.270 89 N HA -0.066 4.669 4.740 -0.008 0.000 0.181 89 N C 1.937 177.440 175.510 -0.011 0.000 1.016 89 N CA 1.379 54.417 53.050 -0.019 0.000 0.870 89 N CB -0.159 38.318 38.487 -0.017 0.000 0.979 89 N HN 0.333 nan 8.380 nan 0.000 0.431 90 A N 1.265 124.079 122.820 -0.009 0.000 1.877 90 A HA 0.022 4.337 4.320 -0.008 0.000 0.216 90 A C 2.404 179.987 177.584 -0.001 0.000 1.186 90 A CA 1.822 53.857 52.037 -0.003 0.000 0.620 90 A CB -0.789 18.210 19.000 -0.001 0.000 0.822 90 A HN 0.291 nan 8.150 nan 0.000 0.443 91 A N 0.081 122.898 122.820 -0.005 0.000 1.883 91 A HA -0.203 4.112 4.320 -0.008 0.000 0.217 91 A C 2.106 179.695 177.584 0.008 0.000 1.186 91 A CA 1.921 53.959 52.037 0.001 0.000 0.624 91 A CB -0.502 18.493 19.000 -0.008 0.000 0.822 91 A HN 0.571 nan 8.150 nan 0.000 0.444 92 K N -0.291 120.110 120.400 0.002 0.000 2.032 92 K HA -0.119 4.197 4.320 -0.008 0.000 0.209 92 K C 2.342 178.948 176.600 0.010 0.000 1.048 92 K CA 1.328 57.620 56.287 0.008 0.000 0.927 92 K CB -0.400 32.100 32.500 0.000 0.000 0.712 92 K HN 0.440 nan 8.250 nan 0.000 0.441 93 A N 1.549 124.372 122.820 0.005 0.000 1.902 93 A HA -0.077 4.239 4.320 -0.008 0.000 0.217 93 A C 2.360 179.950 177.584 0.009 0.000 1.181 93 A CA 1.788 53.829 52.037 0.006 0.000 0.623 93 A CB -0.649 18.353 19.000 0.003 0.000 0.818 93 A HN 0.348 nan 8.150 nan 0.000 0.443 94 A N -1.870 120.957 122.820 0.010 0.000 2.119 94 A HA 0.368 4.684 4.320 -0.008 0.000 0.217 94 A C 1.828 179.423 177.584 0.018 0.000 1.153 94 A CA 1.427 53.472 52.037 0.013 0.000 0.692 94 A CB -0.896 18.111 19.000 0.012 0.000 0.799 94 A HN 1.984 nan 8.150 nan 0.000 0.458 95 G N -1.363 107.449 108.800 0.021 0.000 2.142 95 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.225 95 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.225 95 G C 0.068 174.991 174.900 0.038 0.000 1.015 95 G CA -0.046 45.071 45.100 0.028 0.000 0.716 95 G HN 0.771 nan 8.290 nan 0.000 0.508 96 V N 1.001 120.939 119.914 0.039 0.000 2.599 96 V HA 0.134 4.250 4.120 -0.008 0.000 0.300 96 V C 1.618 177.761 176.094 0.081 0.000 1.034 96 V CA 0.652 62.984 62.300 0.053 0.000 1.115 96 V CB 1.209 33.056 31.823 0.039 0.000 0.934 96 V HN 0.329 nan 8.190 nan 0.000 0.485 97 K N 3.623 124.089 120.400 0.110 0.000 2.284 97 K HA 0.189 4.505 4.320 -0.008 0.000 0.198 97 K C -0.043 176.708 176.600 0.252 0.000 1.048 97 K CA 0.681 57.052 56.287 0.139 0.000 0.987 97 K CB 0.247 32.815 32.500 0.113 0.000 0.800 97 K HN 0.525 nan 8.250 nan 0.000 0.486 98 F N 0.716 120.697 119.950 0.052 0.000 2.588 98 F HA 0.446 4.969 4.527 -0.007 0.000 0.314 98 F C -1.660 174.189 175.800 0.081 0.000 1.134 98 F CA -1.816 56.226 58.000 0.069 0.000 0.961 98 F CB 1.160 40.196 39.000 0.061 0.000 1.239 98 F HN -0.216 nan 8.300 nan 0.000 0.448 99 I N 5.281 125.689 120.570 -0.270 0.000 2.436 99 I HA 0.700 4.866 4.170 -0.008 0.000 0.289 99 I C -0.573 175.240 176.117 -0.506 0.000 1.010 99 I CA -0.948 60.142 61.300 -0.350 0.000 1.098 99 I CB 1.843 39.798 38.000 -0.075 0.000 1.266 99 I HN 0.784 nan 8.210 nan 0.000 0.434 100 A N 5.928 128.463 122.820 -0.476 0.000 2.330 100 A HA 0.716 5.032 4.320 -0.008 0.000 0.327 100 A C -1.621 175.969 177.584 0.010 0.000 1.155 100 A CA -0.368 51.531 52.037 -0.229 0.000 0.803 100 A CB 1.050 19.911 19.000 -0.231 0.000 1.208 100 A HN 0.634 nan 8.150 nan 0.000 0.477 101 Y N 1.513 121.790 120.300 -0.039 0.000 2.425 101 Y HA 0.541 5.086 4.550 -0.007 0.000 0.344 101 Y C 0.293 176.187 175.900 -0.010 0.000 0.969 101 Y CA -0.567 57.506 58.100 -0.044 0.000 1.052 101 Y CB 1.966 40.395 38.460 -0.052 0.000 1.215 101 Y HN 0.735 nan 8.280 nan 0.000 0.451 102 T N 1.986 116.067 114.554 -0.788 0.000 2.723 102 T HA 0.489 4.834 4.350 -0.008 0.000 0.297 102 T C 0.120 174.144 174.700 -1.126 0.000 0.925 102 T CA -0.264 61.434 62.100 -0.670 0.000 1.030 102 T CB 0.986 69.639 68.868 -0.358 0.000 0.905 102 T HN 0.590 nan 8.240 nan 0.000 0.502 103 S N 2.804 118.054 115.700 -0.750 0.000 2.869 103 S HA 0.785 5.251 4.470 -0.008 0.000 0.237 103 S C -0.862 173.212 174.600 -0.878 0.000 1.077 103 S CA -0.832 56.967 58.200 -0.669 0.000 1.140 103 S CB 0.597 63.720 63.200 -0.128 0.000 1.187 103 S HN 0.761 nan 8.310 nan 0.000 0.571 104 L N 1.670 122.510 121.223 -0.638 0.000 2.381 104 L HA 0.645 4.981 4.340 -0.008 0.000 0.268 104 L C -1.102 175.661 176.870 -0.178 0.000 0.997 104 L CA -0.718 53.878 54.840 -0.407 0.000 0.818 104 L CB 1.511 43.400 42.059 -0.284 0.000 1.310 104 L HN 0.631 nan 8.230 nan 0.000 0.416 105 L N 5.970 127.112 121.223 -0.136 0.000 2.640 105 L HA 0.071 4.407 4.340 -0.008 0.000 0.280 105 L C 0.333 177.155 176.870 -0.080 0.000 1.229 105 L CA 0.966 55.705 54.840 -0.168 0.000 0.919 105 L CB -0.594 41.400 42.059 -0.108 0.000 1.168 105 L HN 0.768 nan 8.230 nan 0.000 0.496 106 H N 3.099 122.175 119.070 0.010 0.000 2.690 106 H HA -0.271 4.280 4.556 -0.008 0.000 0.309 106 H C 1.624 176.969 175.328 0.028 0.000 1.138 106 H CA 0.703 56.763 56.048 0.020 0.000 1.142 106 H CB -1.597 28.174 29.762 0.014 0.000 1.410 106 H HN 0.824 nan 8.280 nan 0.000 0.409 107 A N 0.699 123.578 122.820 0.099 0.000 1.906 107 A HA -0.312 4.003 4.320 -0.008 0.000 0.222 107 A C 2.271 179.921 177.584 0.110 0.000 1.282 107 A CA 2.308 54.404 52.037 0.099 0.000 0.675 107 A CB -0.265 18.795 19.000 0.100 0.000 0.838 107 A HN 0.529 nan 8.150 nan 0.000 0.469 108 D N -1.331 119.134 120.400 0.108 0.000 2.265 108 D HA -0.102 4.534 4.640 -0.008 0.000 0.208 108 D C 1.885 178.229 176.300 0.074 0.000 0.977 108 D CA 1.972 56.025 54.000 0.088 0.000 0.871 108 D CB -0.221 40.628 40.800 0.082 0.000 0.925 108 D HN 0.739 nan 8.370 nan 0.000 0.485 109 T N -3.393 111.209 114.554 0.081 0.000 3.003 109 T HA 0.086 4.431 4.350 -0.008 0.000 0.261 109 T C 0.867 175.599 174.700 0.052 0.000 1.003 109 T CA -0.350 61.781 62.100 0.052 0.000 0.917 109 T CB 0.442 69.322 68.868 0.021 0.000 1.084 109 T HN -0.124 nan 8.240 nan 0.000 0.522 110 S N 2.986 118.734 115.700 0.080 0.000 2.546 110 S HA 0.188 4.654 4.470 -0.008 0.000 0.290 110 S C -1.573 173.054 174.600 0.046 0.000 1.290 110 S CA -0.871 57.371 58.200 0.070 0.000 1.069 110 S CB 0.729 63.980 63.200 0.086 0.000 0.846 110 S HN 0.189 nan 8.310 nan 0.000 0.495 111 P HA 0.206 nan 4.420 nan 0.000 0.249 111 P C -0.580 176.731 177.300 0.018 0.000 1.229 111 P CA 0.074 63.185 63.100 0.018 0.000 0.788 111 P CB 0.107 31.810 31.700 0.004 0.000 1.072 112 L N -0.453 120.781 121.223 0.018 0.000 2.380 112 L HA 0.303 4.639 4.340 -0.008 0.000 0.273 112 L C 1.973 178.879 176.870 0.060 0.000 1.138 112 L CA 0.311 55.165 54.840 0.023 0.000 0.832 112 L CB 0.042 42.103 42.059 0.003 0.000 1.124 112 L HN -0.058 nan 8.230 nan 0.000 0.454 113 G N 2.891 111.729 108.800 0.063 0.000 2.471 113 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.219 113 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.219 113 G C 1.293 176.246 174.900 0.089 0.000 1.125 113 G CA 0.132 45.272 45.100 0.067 0.000 0.775 113 G HN 0.567 nan 8.290 nan 0.000 0.548 114 L N 0.517 121.815 121.223 0.124 0.000 2.353 114 L HA -0.051 4.284 4.340 -0.008 0.000 0.220 114 L C 3.188 180.196 176.870 0.229 0.000 1.133 114 L CA 0.596 55.537 54.840 0.168 0.000 0.798 114 L CB -0.199 42.007 42.059 0.244 0.000 0.922 114 L HN 0.337 nan 8.230 nan 0.000 0.445 115 A N -0.318 122.620 122.820 0.196 0.000 2.015 115 A HA -0.195 4.121 4.320 -0.008 0.000 0.219 115 A C 1.753 179.447 177.584 0.183 0.000 1.163 115 A CA 1.415 53.583 52.037 0.219 0.000 0.646 115 A CB -0.292 18.793 19.000 0.141 0.000 0.806 115 A HN 0.333 nan 8.150 nan 0.000 0.448 116 D N 0.436 120.904 120.400 0.113 0.000 2.156 116 D HA -0.208 4.428 4.640 -0.008 0.000 0.190 116 D C 1.802 178.134 176.300 0.053 0.000 0.998 116 D CA 1.832 55.873 54.000 0.069 0.000 0.842 116 D CB -0.628 40.195 40.800 0.039 0.000 0.974 116 D HN 0.625 nan 8.370 nan 0.000 0.447 117 E N -0.575 119.624 120.200 -0.001 0.000 2.160 117 E HA -0.197 4.148 4.350 -0.008 0.000 0.195 117 E C 2.064 178.659 176.600 -0.008 0.000 0.991 117 E CA 0.888 57.254 56.400 -0.057 0.000 0.810 117 E CB -0.237 29.374 29.700 -0.149 0.000 0.742 117 E HN 0.545 nan 8.360 nan 0.000 0.466 118 H N 0.237 119.397 119.070 0.150 0.000 2.363 118 H HA -0.009 4.542 4.556 -0.008 0.000 0.301 118 H C 2.141 177.565 175.328 0.159 0.000 1.074 118 H CA 1.078 57.265 56.048 0.232 0.000 1.354 118 H CB 0.077 29.962 29.762 0.204 0.000 1.397 118 H HN 0.068 nan 8.280 nan 0.000 0.516 119 I N 0.758 121.460 120.570 0.220 0.000 2.226 119 I HA -0.252 3.913 4.170 -0.008 0.000 0.245 119 I C 1.996 178.155 176.117 0.070 0.000 1.100 119 I CA 1.427 62.807 61.300 0.134 0.000 1.374 119 I CB -0.192 37.869 38.000 0.103 0.000 1.057 119 I HN 0.379 nan 8.210 nan 0.000 0.413 120 E N 0.136 120.364 120.200 0.047 0.000 2.077 120 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 120 E C 2.117 178.698 176.600 -0.032 0.000 0.989 120 E CA 1.813 58.215 56.400 0.003 0.000 0.800 120 E CB -0.118 29.577 29.700 -0.009 0.000 0.746 120 E HN 0.451 nan 8.360 nan 0.000 0.452 121 T N 1.030 115.565 114.554 -0.031 0.000 2.867 121 T HA -0.111 4.235 4.350 -0.008 0.000 0.268 121 T C 1.529 176.076 174.700 -0.255 0.000 1.057 121 T CA 0.981 62.980 62.100 -0.170 0.000 1.136 121 T CB -0.110 68.593 68.868 -0.275 0.000 0.874 121 T HN 0.215 nan 8.240 nan 0.000 0.466 122 E N 1.055 121.197 120.200 -0.096 0.000 2.150 122 E HA -0.082 4.263 4.350 -0.008 0.000 0.193 122 E C 2.770 179.294 176.600 -0.126 0.000 0.985 122 E CA 1.278 57.632 56.400 -0.076 0.000 0.814 122 E CB -0.195 29.560 29.700 0.092 0.000 0.752 122 E HN 0.558 nan 8.360 nan 0.000 0.466 123 K N 1.338 121.694 120.400 -0.074 0.000 2.025 123 K HA -0.104 4.212 4.320 -0.008 0.000 0.207 123 K C 1.878 178.410 176.600 -0.113 0.000 1.049 123 K CA 1.590 57.840 56.287 -0.062 0.000 0.933 123 K CB -0.931 31.553 32.500 -0.028 0.000 0.714 123 K HN 0.049 nan 8.250 nan 0.000 0.438 124 M N 0.358 119.876 119.600 -0.137 0.000 2.149 124 M HA -0.085 4.390 4.480 -0.008 0.000 0.261 124 M C 2.478 178.646 176.300 -0.221 0.000 1.064 124 M CA 1.548 56.759 55.300 -0.148 0.000 1.102 124 M CB -0.589 31.926 32.600 -0.143 0.000 1.369 124 M HN 0.253 nan 8.290 nan 0.000 0.408 125 L N -0.099 120.902 121.223 -0.370 0.000 2.017 125 L HA -0.164 4.172 4.340 -0.008 0.000 0.208 125 L C 2.930 179.466 176.870 -0.557 0.000 1.073 125 L CA 1.221 55.683 54.840 -0.630 0.000 0.745 125 L CB -0.974 40.406 42.059 -1.131 0.000 0.894 125 L HN 0.308 nan 8.230 nan 0.000 0.432 126 A N -0.493 122.099 122.820 -0.380 0.000 1.948 126 A HA -0.279 4.037 4.320 -0.008 0.000 0.220 126 A C 2.049 179.630 177.584 -0.005 0.000 1.177 126 A CA 2.152 54.172 52.037 -0.028 0.000 0.636 126 A CB -0.570 18.454 19.000 0.040 0.000 0.815 126 A HN 0.417 nan 8.150 nan 0.000 0.449 127 D N -0.373 119.991 120.400 -0.060 0.000 2.183 127 D HA -0.106 4.530 4.640 -0.008 0.000 0.203 127 D C 2.436 178.719 176.300 -0.027 0.000 0.969 127 D CA 1.427 55.407 54.000 -0.033 0.000 0.842 127 D CB -0.031 40.743 40.800 -0.044 0.000 0.957 127 D HN 0.586 nan 8.370 nan 0.000 0.484 128 S N 0.014 115.680 115.700 -0.057 0.000 2.392 128 S HA -0.148 4.317 4.470 -0.008 0.000 0.232 128 S C 1.905 176.511 174.600 0.011 0.000 1.041 128 S CA 1.945 60.124 58.200 -0.035 0.000 1.026 128 S CB -0.533 62.629 63.200 -0.063 0.000 0.845 128 S HN 0.358 nan 8.310 nan 0.000 0.465 129 G N 0.624 109.449 108.800 0.042 0.000 2.157 129 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.248 129 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.248 129 G C -0.008 174.943 174.900 0.084 0.000 0.979 129 G CA 0.244 45.380 45.100 0.060 0.000 0.650 129 G HN 0.644 nan 8.290 nan 0.000 0.529 130 I N 1.265 121.901 120.570 0.110 0.000 2.377 130 I HA 0.384 4.550 4.170 -0.008 0.000 0.293 130 I C 1.004 177.280 176.117 0.266 0.000 0.987 130 I CA -1.281 60.107 61.300 0.147 0.000 1.185 130 I CB 1.847 39.916 38.000 0.114 0.000 1.341 130 I HN -0.127 nan 8.210 nan 0.000 0.455 131 V N 7.232 127.288 119.914 0.237 0.000 2.694 131 V HA -0.052 4.063 4.120 -0.008 0.000 0.306 131 V C -0.366 176.028 176.094 0.499 0.000 1.054 131 V CA 0.601 63.053 62.300 0.253 0.000 1.161 131 V CB -0.423 31.462 31.823 0.102 0.000 0.916 131 V HN 0.668 nan 8.190 nan 0.000 0.490 132 Y N 1.839 122.318 120.300 0.299 0.000 2.655 132 Y HA 0.826 5.371 4.550 -0.008 0.000 0.336 132 Y C -0.575 175.548 175.900 0.372 0.000 1.154 132 Y CA -1.329 56.978 58.100 0.346 0.000 1.055 132 Y CB 1.836 40.370 38.460 0.123 0.000 1.295 132 Y HN 0.344 nan 8.280 nan 0.000 0.465 133 T N 2.862 117.643 114.554 0.379 0.000 2.921 133 T HA 0.514 4.860 4.350 -0.008 0.000 0.297 133 T C -1.103 173.736 174.700 0.232 0.000 1.013 133 T CA -0.657 61.561 62.100 0.198 0.000 0.990 133 T CB 0.991 70.074 68.868 0.358 0.000 1.023 133 T HN 0.647 nan 8.240 nan 0.000 0.447 134 L N 4.051 125.370 121.223 0.161 0.000 2.265 134 L HA 0.491 4.827 4.340 -0.008 0.000 0.288 134 L C -0.338 176.598 176.870 0.111 0.000 1.058 134 L CA -0.683 54.272 54.840 0.191 0.000 0.809 134 L CB 0.632 42.811 42.059 0.199 0.000 1.179 134 L HN 0.444 nan 8.230 nan 0.000 0.429 135 L N 5.062 126.327 121.223 0.070 0.000 2.407 135 L HA 0.362 4.698 4.340 -0.008 0.000 0.261 135 L C 0.427 177.263 176.870 -0.056 0.000 1.108 135 L CA -0.256 54.620 54.840 0.060 0.000 0.995 135 L CB 0.143 42.220 42.059 0.029 0.000 1.349 135 L HN 0.510 nan 8.230 nan 0.000 0.423 136 R N 2.064 122.545 120.500 -0.031 0.000 2.878 136 R HA 0.123 4.458 4.340 -0.008 0.000 0.239 136 R C -0.267 175.955 176.300 -0.130 0.000 1.515 136 R CA -0.426 55.601 56.100 -0.121 0.000 1.210 136 R CB -0.270 29.970 30.300 -0.100 0.000 1.209 136 R HN 0.482 nan 8.270 nan 0.000 0.610 137 N N 0.920 119.488 118.700 -0.220 0.000 2.492 137 N HA 0.009 4.744 4.740 -0.008 0.000 0.262 137 N C 0.670 176.006 175.510 -0.289 0.000 1.202 137 N CA 0.323 53.170 53.050 -0.338 0.000 0.926 137 N CB 1.129 39.197 38.487 -0.698 0.000 1.078 137 N HN 0.500 nan 8.380 nan 0.000 0.454 138 G N 0.525 109.276 108.800 -0.082 0.000 2.531 138 G HA2 0.101 4.056 3.960 -0.008 0.000 0.253 138 G HA3 0.101 4.056 3.960 -0.008 0.000 0.253 138 G C -0.561 174.413 174.900 0.123 0.000 1.439 138 G CA -0.703 44.466 45.100 0.114 0.000 1.056 138 G HN 0.503 nan 8.290 nan 0.000 0.555 139 W N 0.228 121.534 121.300 0.010 0.000 2.218 139 W HA 0.349 5.005 4.660 -0.008 0.000 0.326 139 W C -0.518 176.162 176.519 0.268 0.000 1.276 139 W CA -0.638 56.710 57.345 0.006 0.000 1.210 139 W CB 0.445 29.938 29.460 0.055 0.000 1.143 139 W HN 0.338 nan 8.180 nan 0.000 0.563 140 Y N 3.079 123.300 120.300 -0.132 0.000 2.436 140 Y HA -0.081 4.464 4.550 -0.009 0.000 0.336 140 Y C 1.683 177.695 175.900 0.187 0.000 1.049 140 Y CA -0.477 57.663 58.100 0.066 0.000 1.294 140 Y CB 0.944 39.334 38.460 -0.116 0.000 1.179 140 Y HN 0.377 nan 8.280 nan 0.000 0.520 141 S N 2.216 118.200 115.700 0.473 0.000 2.402 141 S HA -0.232 4.233 4.470 -0.008 0.000 0.233 141 S C 1.383 176.215 174.600 0.387 0.000 1.030 141 S CA 1.512 60.014 58.200 0.504 0.000 1.003 141 S CB -0.196 63.239 63.200 0.391 0.000 0.813 141 S HN 0.718 nan 8.310 nan 0.000 0.477 142 E N 1.645 122.006 120.200 0.268 0.000 2.401 142 E HA -0.053 4.293 4.350 -0.008 0.000 0.199 142 E C 1.639 178.355 176.600 0.193 0.000 1.023 142 E CA 0.476 56.995 56.400 0.198 0.000 0.859 142 E CB -0.177 29.595 29.700 0.120 0.000 0.780 142 E HN 0.409 nan 8.360 nan 0.000 0.523 143 N N -0.214 118.590 118.700 0.173 0.000 2.092 143 N HA -0.132 4.603 4.740 -0.008 0.000 0.189 143 N C 1.493 177.109 175.510 0.176 0.000 1.040 143 N CA 1.171 54.254 53.050 0.056 0.000 0.845 143 N CB -0.542 37.816 38.487 -0.216 0.000 1.017 143 N HN 0.236 nan 8.380 nan 0.000 0.426 144 Y N 1.079 121.663 120.300 0.474 0.000 2.181 144 Y HA -0.004 4.541 4.550 -0.009 0.000 0.288 144 Y C 1.963 178.146 175.900 0.471 0.000 1.146 144 Y CA 0.417 58.852 58.100 0.557 0.000 1.164 144 Y CB -0.565 38.252 38.460 0.595 0.000 0.982 144 Y HN -0.038 nan 8.280 nan 0.000 0.515 145 L N -0.348 121.162 121.223 0.477 0.000 2.549 145 L HA -0.112 4.224 4.340 -0.008 0.000 0.230 145 L C 2.251 179.279 176.870 0.264 0.000 1.162 145 L CA 1.226 56.262 54.840 0.326 0.000 0.834 145 L CB -1.588 40.611 42.059 0.234 0.000 0.947 145 L HN 0.199 nan 8.230 nan 0.000 0.452 146 A N -2.091 120.884 122.820 0.258 0.000 2.119 146 A HA -0.009 4.306 4.320 -0.008 0.000 0.216 146 A C 2.141 179.828 177.584 0.172 0.000 1.152 146 A CA 1.099 53.241 52.037 0.175 0.000 0.708 146 A CB -0.188 18.898 19.000 0.142 0.000 0.805 146 A HN 0.347 nan 8.150 nan 0.000 0.460 147 S N -0.504 115.347 115.700 0.251 0.000 2.582 147 S HA 0.416 4.882 4.470 -0.008 0.000 0.234 147 S C 1.681 176.412 174.600 0.219 0.000 0.961 147 S CA 0.288 58.591 58.200 0.171 0.000 0.953 147 S CB 0.335 63.569 63.200 0.058 0.000 0.800 147 S HN 0.684 nan 8.310 nan 0.000 0.471 148 A N 3.118 126.093 122.820 0.257 0.000 1.877 148 A HA 0.038 4.354 4.320 -0.008 0.000 0.216 148 A C -0.320 177.350 177.584 0.143 0.000 1.186 148 A CA 1.333 53.516 52.037 0.243 0.000 0.620 148 A CB -1.663 17.457 19.000 0.200 0.000 0.822 148 A HN 0.341 nan 8.150 nan 0.000 0.443 149 P HA -0.129 nan 4.420 nan 0.000 0.214 149 P C 1.820 179.102 177.300 -0.031 0.000 1.163 149 P CA 2.051 65.151 63.100 0.001 0.000 0.883 149 P CB -0.182 31.506 31.700 -0.020 0.000 0.788 150 A N -0.176 122.633 122.820 -0.018 0.000 1.986 150 A HA -0.200 4.116 4.320 -0.008 0.000 0.220 150 A C 2.271 179.856 177.584 0.001 0.000 1.171 150 A CA 2.317 54.328 52.037 -0.043 0.000 0.640 150 A CB -1.625 17.408 19.000 0.054 0.000 0.811 150 A HN 0.227 nan 8.150 nan 0.000 0.451 151 A N -1.369 121.492 122.820 0.067 0.000 1.970 151 A HA 0.232 4.548 4.320 -0.008 0.000 0.216 151 A C 1.908 179.565 177.584 0.122 0.000 1.170 151 A CA 1.232 53.353 52.037 0.140 0.000 0.645 151 A CB -0.305 18.867 19.000 0.287 0.000 0.816 151 A HN 0.369 nan 8.150 nan 0.000 0.447 152 L N -0.178 121.094 121.223 0.083 0.000 2.095 152 L HA 0.019 4.354 4.340 -0.008 0.000 0.204 152 L C 2.977 179.854 176.870 0.012 0.000 1.080 152 L CA 2.176 57.057 54.840 0.070 0.000 0.759 152 L CB -1.087 41.013 42.059 0.068 0.000 0.914 152 L HN 0.557 nan 8.230 nan 0.000 0.439 153 E N -1.338 118.811 120.200 -0.086 0.000 2.021 153 E HA -0.163 4.182 4.350 -0.008 0.000 0.189 153 E C 1.929 178.468 176.600 -0.102 0.000 0.980 153 E CA 1.389 57.689 56.400 -0.166 0.000 0.803 153 E CB -0.924 28.553 29.700 -0.371 0.000 0.766 153 E HN 0.589 nan 8.360 nan 0.000 0.449 154 H N -0.672 118.422 119.070 0.041 0.000 2.553 154 H HA 0.316 4.868 4.556 -0.006 0.000 0.269 154 H C 1.872 177.228 175.328 0.046 0.000 1.011 154 H CA 0.469 56.538 56.048 0.036 0.000 1.150 154 H CB 0.242 30.021 29.762 0.028 0.000 1.339 154 H HN 0.633 nan 8.280 nan 0.000 0.604 155 G N 0.371 109.253 108.800 0.136 0.000 2.304 155 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.252 155 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.252 155 G C 0.405 175.383 174.900 0.129 0.000 1.014 155 G CA 0.637 45.806 45.100 0.116 0.000 0.619 155 G HN 0.574 nan 8.290 nan 0.000 0.525 156 V N -3.462 116.543 119.914 0.152 0.000 3.120 156 V HA 0.824 4.940 4.120 -0.008 0.000 0.303 156 V C -0.671 175.557 176.094 0.223 0.000 1.238 156 V CA -1.540 60.866 62.300 0.177 0.000 1.008 156 V CB 1.966 33.864 31.823 0.125 0.000 1.064 156 V HN 0.883 nan 8.190 nan 0.000 0.434 157 F N 4.301 124.350 119.950 0.164 0.000 2.408 157 F HA 0.861 5.384 4.527 -0.007 0.000 0.344 157 F C -0.065 175.875 175.800 0.235 0.000 1.112 157 F CA -1.013 57.124 58.000 0.229 0.000 1.096 157 F CB 1.294 40.450 39.000 0.261 0.000 1.129 157 F HN 0.751 nan 8.300 nan 0.000 0.486 158 I N 2.632 123.314 120.570 0.187 0.000 2.785 158 I HA 1.058 5.223 4.170 -0.008 0.000 0.302 158 I C -0.274 175.942 176.117 0.164 0.000 1.069 158 I CA -0.729 60.666 61.300 0.160 0.000 1.045 158 I CB 1.998 40.036 38.000 0.064 0.000 1.236 158 I HN 0.739 nan 8.210 nan 0.000 0.429 159 G N 2.403 111.129 108.800 -0.123 0.000 2.340 159 G HA2 0.576 4.532 3.960 -0.008 0.000 0.299 159 G HA3 0.576 4.532 3.960 -0.008 0.000 0.299 159 G C -1.547 172.991 174.900 -0.604 0.000 1.291 159 G CA -0.191 44.370 45.100 -0.897 0.000 0.841 159 G HN 1.052 nan 8.290 nan 0.000 0.500 160 A N -0.993 121.464 122.820 -0.606 0.000 2.956 160 A HA 0.719 5.035 4.320 -0.008 0.000 0.294 160 A C 1.005 178.561 177.584 -0.046 0.000 0.993 160 A CA 1.124 53.066 52.037 -0.157 0.000 1.032 160 A CB -0.067 18.932 19.000 -0.002 0.000 1.129 160 A HN 1.946 nan 8.150 nan 0.000 0.505 161 A N -0.876 121.936 122.820 -0.014 0.000 2.348 161 A HA 0.507 4.822 4.320 -0.008 0.000 0.224 161 A C 1.713 179.274 177.584 -0.038 0.000 1.227 161 A CA 1.143 53.146 52.037 -0.057 0.000 0.885 161 A CB -0.578 18.323 19.000 -0.164 0.000 0.933 161 A HN 1.994 nan 8.150 nan 0.000 0.506 162 G N -0.122 108.713 108.800 0.058 0.000 2.660 162 G HA2 -0.383 3.573 3.960 -0.008 0.000 0.321 162 G HA3 -0.383 3.573 3.960 -0.008 0.000 0.321 162 G C 0.785 175.690 174.900 0.008 0.000 1.246 162 G CA 1.272 46.406 45.100 0.057 0.000 1.000 162 G HN 1.168 nan 8.290 nan 0.000 0.550 163 D N 1.196 121.569 120.400 -0.045 0.000 2.395 163 D HA 0.572 5.208 4.640 -0.008 0.000 0.213 163 D C 1.472 177.685 176.300 -0.144 0.000 1.110 163 D CA 1.088 55.035 54.000 -0.087 0.000 0.835 163 D CB -0.124 40.634 40.800 -0.069 0.000 0.965 163 D HN 1.447 nan 8.370 nan 0.000 0.505 164 G N 0.613 109.324 108.800 -0.148 0.000 2.464 164 G HA2 0.283 4.238 3.960 -0.008 0.000 0.231 164 G HA3 0.283 4.238 3.960 -0.008 0.000 0.231 164 G C 0.089 174.848 174.900 -0.235 0.000 1.267 164 G CA -0.167 44.827 45.100 -0.176 0.000 0.863 164 G HN 0.419 nan 8.290 nan 0.000 0.559 165 K N 1.442 121.701 120.400 -0.235 0.000 2.263 165 K HA 0.326 4.642 4.320 -0.008 0.000 0.272 165 K C -0.396 176.097 176.600 -0.178 0.000 1.033 165 K CA -0.364 55.779 56.287 -0.240 0.000 0.884 165 K CB 1.871 34.170 32.500 -0.335 0.000 1.107 165 K HN 0.344 nan 8.250 nan 0.000 0.460 166 I N 2.576 122.864 120.570 -0.469 0.000 2.306 166 I HA 0.151 4.316 4.170 -0.008 0.000 0.288 166 I C 0.429 176.240 176.117 -0.510 0.000 1.036 166 I CA -0.372 60.603 61.300 -0.541 0.000 1.221 166 I CB 1.388 38.835 38.000 -0.920 0.000 1.385 166 I HN 0.606 nan 8.210 nan 0.000 0.472 167 A N 5.463 128.216 122.820 -0.111 0.000 3.091 167 A HA 0.350 4.666 4.320 -0.008 0.000 0.264 167 A C 0.861 178.508 177.584 0.106 0.000 1.673 167 A CA -0.408 51.628 52.037 -0.001 0.000 1.362 167 A CB -0.680 18.310 19.000 -0.017 0.000 1.137 167 A HN 0.757 nan 8.150 nan 0.000 0.617 168 S N 0.518 116.318 115.700 0.166 0.000 2.596 168 S HA 0.704 5.169 4.470 -0.008 0.000 0.260 168 S C 0.146 174.944 174.600 0.330 0.000 1.336 168 S CA 0.146 58.584 58.200 0.397 0.000 0.993 168 S CB 1.187 64.775 63.200 0.646 0.000 0.923 168 S HN 1.901 nan 8.310 nan 0.000 0.567 169 A N 0.983 124.000 122.820 0.328 0.000 2.604 169 A HA 0.660 4.975 4.320 -0.008 0.000 0.295 169 A C 0.112 177.772 177.584 0.126 0.000 1.067 169 A CA -0.518 51.546 52.037 0.046 0.000 0.683 169 A CB 0.572 19.313 19.000 -0.433 0.000 1.281 169 A HN 1.435 nan 8.150 nan 0.000 0.407 170 T N -0.495 114.053 114.554 -0.010 0.000 2.802 170 T HA 0.284 4.629 4.350 -0.008 0.000 0.305 170 T C 1.170 175.825 174.700 -0.074 0.000 1.053 170 T CA 0.014 62.101 62.100 -0.022 0.000 1.058 170 T CB 0.487 69.299 68.868 -0.093 0.000 0.988 170 T HN 0.656 nan 8.240 nan 0.000 0.539 171 R N 0.693 121.060 120.500 -0.221 0.000 2.096 171 R HA -0.054 4.281 4.340 -0.008 0.000 0.235 171 R C 2.811 178.971 176.300 -0.233 0.000 1.127 171 R CA 1.264 57.153 56.100 -0.351 0.000 0.968 171 R CB -0.923 29.166 30.300 -0.352 0.000 0.861 171 R HN 0.846 nan 8.270 nan 0.000 0.440 172 A N 1.522 124.076 122.820 -0.443 0.000 1.940 172 A HA -0.204 4.111 4.320 -0.008 0.000 0.219 172 A C 1.501 178.945 177.584 -0.233 0.000 1.176 172 A CA 1.774 53.512 52.037 -0.498 0.000 0.631 172 A CB -0.335 18.292 19.000 -0.622 0.000 0.814 172 A HN 0.188 nan 8.150 nan 0.000 0.446 173 D N -0.946 119.321 120.400 -0.221 0.000 2.078 173 D HA -0.162 4.473 4.640 -0.008 0.000 0.193 173 D C 1.737 177.911 176.300 -0.210 0.000 0.990 173 D CA 1.599 55.457 54.000 -0.237 0.000 0.827 173 D CB -0.619 39.962 40.800 -0.365 0.000 0.975 173 D HN 0.572 nan 8.370 nan 0.000 0.451 174 Y N 1.369 121.628 120.300 -0.069 0.000 2.207 174 Y HA -0.132 4.412 4.550 -0.009 0.000 0.287 174 Y C 2.495 178.369 175.900 -0.044 0.000 1.156 174 Y CA 0.996 59.075 58.100 -0.035 0.000 1.182 174 Y CB -0.783 37.703 38.460 0.043 0.000 0.979 174 Y HN -0.055 nan 8.280 nan 0.000 0.521 175 A N 0.004 122.881 122.820 0.095 0.000 1.898 175 A HA -0.091 4.225 4.320 -0.008 0.000 0.216 175 A C 2.478 180.073 177.584 0.018 0.000 1.181 175 A CA 1.679 53.753 52.037 0.061 0.000 0.620 175 A CB -1.208 17.840 19.000 0.081 0.000 0.819 175 A HN 0.398 nan 8.150 nan 0.000 0.442 176 A N 0.054 122.861 122.820 -0.021 0.000 1.877 176 A HA 0.116 4.431 4.320 -0.008 0.000 0.216 176 A C 2.535 180.087 177.584 -0.053 0.000 1.186 176 A CA 2.261 54.281 52.037 -0.030 0.000 0.620 176 A CB -1.139 17.843 19.000 -0.030 0.000 0.822 176 A HN 1.103 nan 8.150 nan 0.000 0.443 177 A N -0.205 122.569 122.820 -0.076 0.000 1.908 177 A HA 0.098 4.414 4.320 -0.008 0.000 0.218 177 A C 2.501 180.042 177.584 -0.072 0.000 1.181 177 A CA 2.328 54.297 52.037 -0.114 0.000 0.627 177 A CB -1.021 17.916 19.000 -0.105 0.000 0.818 177 A HN 1.123 nan 8.150 nan 0.000 0.445 178 A N -0.348 122.468 122.820 -0.006 0.000 1.930 178 A HA 0.216 4.532 4.320 -0.008 0.000 0.217 178 A C 2.484 180.073 177.584 0.007 0.000 1.175 178 A CA 1.900 53.944 52.037 0.013 0.000 0.627 178 A CB -0.934 18.083 19.000 0.028 0.000 0.815 178 A HN 1.046 nan 8.150 nan 0.000 0.443 179 A N -0.320 122.501 122.820 0.002 0.000 1.902 179 A HA -0.149 4.167 4.320 -0.008 0.000 0.217 179 A C 2.196 179.787 177.584 0.012 0.000 1.181 179 A CA 1.956 53.999 52.037 0.011 0.000 0.623 179 A CB -0.396 18.610 19.000 0.008 0.000 0.818 179 A HN 0.397 nan 8.150 nan 0.000 0.443 180 R N -0.494 119.988 120.500 -0.030 0.000 2.073 180 R HA -0.054 4.282 4.340 -0.008 0.000 0.234 180 R C 2.073 178.367 176.300 -0.010 0.000 1.134 180 R CA 1.478 57.552 56.100 -0.043 0.000 0.952 180 R CB -1.189 29.016 30.300 -0.158 0.000 0.850 180 R HN 0.340 nan 8.270 nan 0.000 0.433 181 V N 0.589 120.462 119.914 -0.069 0.000 2.282 181 V HA -0.243 3.872 4.120 -0.008 0.000 0.249 181 V C 2.076 178.344 176.094 0.289 0.000 1.057 181 V CA 1.837 64.201 62.300 0.107 0.000 1.032 181 V CB -0.455 31.459 31.823 0.152 0.000 0.645 181 V HN 0.220 nan 8.190 nan 0.000 0.447 182 I N 0.224 120.897 120.570 0.172 0.000 2.761 182 I HA -0.094 4.071 4.170 -0.008 0.000 0.261 182 I C 2.332 178.554 176.117 0.175 0.000 1.198 182 I CA 1.514 62.917 61.300 0.170 0.000 1.482 182 I CB -0.052 37.981 38.000 0.055 0.000 1.100 182 I HN 0.462 nan 8.210 nan 0.000 0.445 183 S N -1.703 114.084 115.700 0.145 0.000 2.506 183 S HA 0.209 4.674 4.470 -0.008 0.000 0.230 183 S C 0.863 175.544 174.600 0.135 0.000 1.066 183 S CA -0.351 57.920 58.200 0.119 0.000 0.940 183 S CB -0.270 62.977 63.200 0.079 0.000 0.818 183 S HN 0.314 nan 8.310 nan 0.000 0.518 184 E N 1.329 121.633 120.200 0.174 0.000 2.319 184 E HA 0.664 5.010 4.350 -0.008 0.000 0.268 184 E C -0.394 176.330 176.600 0.205 0.000 1.050 184 E CA -0.370 56.142 56.400 0.187 0.000 0.878 184 E CB 1.337 31.172 29.700 0.224 0.000 1.066 184 E HN 0.563 nan 8.360 nan 0.000 0.406 185 A N 0.778 123.641 122.820 0.072 0.000 2.286 185 A HA 0.585 4.901 4.320 -0.008 0.000 0.286 185 A C 0.877 178.333 177.584 -0.213 0.000 1.097 185 A CA 0.270 52.287 52.037 -0.033 0.000 0.821 185 A CB 0.248 19.222 19.000 -0.044 0.000 1.076 185 A HN 0.785 nan 8.150 nan 0.000 0.490 186 G N 0.061 108.702 108.800 -0.264 0.000 2.131 186 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.223 186 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.223 186 G C 0.054 174.642 174.900 -0.521 0.000 0.990 186 G CA 0.389 45.260 45.100 -0.382 0.000 0.671 186 G HN 1.036 nan 8.290 nan 0.000 0.521 187 H N 0.354 119.430 119.070 0.010 0.000 2.637 187 H HA 0.255 4.807 4.556 -0.007 0.000 0.245 187 H C 0.256 175.578 175.328 -0.010 0.000 1.190 187 H CA -0.093 56.024 56.048 0.116 0.000 0.934 187 H CB 0.556 30.482 29.762 0.272 0.000 1.950 187 H HN 0.611 nan 8.280 nan 0.000 0.614 188 E N 0.006 120.076 120.200 -0.217 0.000 2.204 188 E HA 0.420 4.766 4.350 -0.008 0.000 0.276 188 E C 0.616 177.065 176.600 -0.252 0.000 0.974 188 E CA -0.364 55.737 56.400 -0.498 0.000 0.815 188 E CB 2.035 31.194 29.700 -0.901 0.000 1.119 188 E HN 0.413 nan 8.360 nan 0.000 0.393 189 G N 2.281 110.972 108.800 -0.181 0.000 2.162 189 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.260 189 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.260 189 G C 0.112 174.832 174.900 -0.300 0.000 0.976 189 G CA 0.154 45.087 45.100 -0.279 0.000 0.655 189 G HN 0.308 nan 8.290 nan 0.000 0.533 190 K N -0.157 120.062 120.400 -0.302 0.000 2.087 190 K HA 0.644 4.960 4.320 -0.008 0.000 0.255 190 K C -0.014 176.321 176.600 -0.440 0.000 0.988 190 K CA -0.695 55.315 56.287 -0.462 0.000 0.915 190 K CB 2.251 34.216 32.500 -0.892 0.000 1.043 190 K HN 0.149 nan 8.250 nan 0.000 0.457 191 V N 3.249 122.934 119.914 -0.381 0.000 2.289 191 V HA 0.150 4.266 4.120 -0.008 0.000 0.272 191 V C -1.236 174.780 176.094 -0.131 0.000 1.026 191 V CA -0.814 61.379 62.300 -0.178 0.000 0.807 191 V CB -0.211 31.577 31.823 -0.059 0.000 1.044 191 V HN 0.478 nan 8.190 nan 0.000 0.443 192 Y N 2.401 122.713 120.300 0.020 0.000 2.404 192 Y HA 0.409 4.954 4.550 -0.008 0.000 0.344 192 Y C 0.974 176.847 175.900 -0.045 0.000 0.995 192 Y CA -1.092 57.006 58.100 -0.003 0.000 1.201 192 Y CB 0.773 39.235 38.460 0.004 0.000 1.151 192 Y HN 0.471 nan 8.280 nan 0.000 0.517 193 E N 5.437 125.695 120.200 0.096 0.000 1.963 193 E HA 0.220 4.566 4.350 -0.008 0.000 0.274 193 E C -0.848 175.727 176.600 -0.042 0.000 1.061 193 E CA -0.205 56.137 56.400 -0.097 0.000 0.847 193 E CB 0.461 30.032 29.700 -0.215 0.000 1.083 193 E HN 0.603 nan 8.360 nan 0.000 0.402 194 L N 1.973 123.201 121.223 0.009 0.000 2.275 194 L HA 0.676 5.011 4.340 -0.008 0.000 0.288 194 L C 0.304 177.273 176.870 0.166 0.000 1.046 194 L CA -0.465 54.425 54.840 0.082 0.000 0.805 194 L CB 1.201 43.369 42.059 0.182 0.000 1.193 194 L HN 0.419 nan 8.230 nan 0.000 0.426 195 A N 2.108 124.968 122.820 0.066 0.000 2.557 195 A HA 0.808 5.123 4.320 -0.008 0.000 0.292 195 A C -0.346 177.222 177.584 -0.026 0.000 1.139 195 A CA -0.175 51.912 52.037 0.082 0.000 0.665 195 A CB 0.628 19.640 19.000 0.020 0.000 1.285 195 A HN 0.657 nan 8.150 nan 0.000 0.433 196 G N -0.682 108.127 108.800 0.016 0.000 2.569 196 G HA2 0.397 4.353 3.960 -0.008 0.000 0.249 196 G HA3 0.397 4.353 3.960 -0.008 0.000 0.249 196 G C -0.146 174.752 174.900 -0.003 0.000 1.216 196 G CA 0.161 45.265 45.100 0.007 0.000 0.845 196 G HN 0.543 nan 8.290 nan 0.000 0.568 197 D N -0.352 120.049 120.400 0.000 0.000 2.178 197 D HA -0.015 4.620 4.640 -0.008 0.000 0.202 197 D C 1.195 177.523 176.300 0.046 0.000 0.974 197 D CA 1.090 55.092 54.000 0.004 0.000 0.841 197 D CB 0.279 41.081 40.800 0.003 0.000 0.953 197 D HN 0.231 nan 8.370 nan 0.000 0.478 198 S N -0.925 114.830 115.700 0.092 0.000 2.689 198 S HA 0.769 5.234 4.470 -0.008 0.000 0.306 198 S C -0.332 174.386 174.600 0.196 0.000 1.104 198 S CA -0.823 57.466 58.200 0.148 0.000 0.973 198 S CB 2.593 65.891 63.200 0.164 0.000 1.121 198 S HN 0.182 nan 8.310 nan 0.000 0.523 199 A N 1.407 124.364 122.820 0.228 0.000 2.469 199 A HA 0.938 5.254 4.320 -0.008 0.000 0.299 199 A C -1.711 175.982 177.584 0.181 0.000 1.098 199 A CA -0.890 51.237 52.037 0.151 0.000 0.737 199 A CB 1.371 20.561 19.000 0.317 0.000 1.312 199 A HN 0.884 nan 8.150 nan 0.000 0.414 200 W N 0.345 121.661 121.300 0.027 0.000 3.363 200 W HA 0.566 5.221 4.660 -0.007 0.000 0.306 200 W C -0.551 175.885 176.519 -0.138 0.000 1.253 200 W CA -0.168 57.143 57.345 -0.058 0.000 1.195 200 W CB 0.464 29.887 29.460 -0.062 0.000 1.366 200 W HN 1.022 nan 8.180 nan 0.000 0.551 201 T N -0.883 113.726 114.554 0.092 0.000 2.899 201 T HA 0.322 4.668 4.350 -0.008 0.000 0.284 201 T C 1.108 175.760 174.700 -0.079 0.000 1.004 201 T CA -0.659 61.380 62.100 -0.102 0.000 1.043 201 T CB 1.673 70.467 68.868 -0.124 0.000 1.013 201 T HN 0.501 nan 8.240 nan 0.000 0.518 202 L N 0.814 121.775 121.223 -0.436 0.000 2.187 202 L HA -0.102 4.233 4.340 -0.008 0.000 0.213 202 L C 2.890 179.349 176.870 -0.686 0.000 1.100 202 L CA 1.307 55.689 54.840 -0.762 0.000 0.765 202 L CB -0.833 40.340 42.059 -1.477 0.000 0.904 202 L HN 0.865 nan 8.230 nan 0.000 0.437 203 T N -1.409 112.875 114.554 -0.451 0.000 2.896 203 T HA -0.162 4.184 4.350 -0.008 0.000 0.263 203 T C 1.827 176.468 174.700 -0.098 0.000 1.050 203 T CA 0.896 62.912 62.100 -0.140 0.000 1.140 203 T CB -0.042 68.834 68.868 0.012 0.000 0.877 203 T HN 0.377 nan 8.240 nan 0.000 0.457 204 Q N 0.280 120.032 119.800 -0.080 0.000 2.226 204 Q HA -0.032 4.303 4.340 -0.008 0.000 0.204 204 Q C 2.217 178.125 176.000 -0.153 0.000 0.975 204 Q CA 0.775 56.544 55.803 -0.058 0.000 0.866 204 Q CB -0.272 28.482 28.738 0.026 0.000 0.915 204 Q HN 0.336 nan 8.270 nan 0.000 0.440 205 L N 0.381 121.468 121.223 -0.226 0.000 2.027 205 L HA -0.065 4.270 4.340 -0.008 0.000 0.206 205 L C 2.139 178.854 176.870 -0.259 0.000 1.074 205 L CA 2.016 56.611 54.840 -0.409 0.000 0.745 205 L CB -0.774 40.952 42.059 -0.554 0.000 0.898 205 L HN 0.074 nan 8.230 nan 0.000 0.433 206 A N -0.192 122.523 122.820 -0.176 0.000 1.877 206 A HA -0.110 4.205 4.320 -0.008 0.000 0.216 206 A C 2.467 180.036 177.584 -0.025 0.000 1.186 206 A CA 1.991 54.011 52.037 -0.030 0.000 0.620 206 A CB -1.324 17.723 19.000 0.078 0.000 0.822 206 A HN 0.596 nan 8.150 nan 0.000 0.443 207 A N -0.406 122.389 122.820 -0.041 0.000 1.908 207 A HA -0.173 4.143 4.320 -0.008 0.000 0.218 207 A C 1.985 179.529 177.584 -0.066 0.000 1.181 207 A CA 2.243 54.257 52.037 -0.038 0.000 0.627 207 A CB -0.473 18.505 19.000 -0.035 0.000 0.818 207 A HN 0.557 nan 8.150 nan 0.000 0.445 208 E N -0.477 119.658 120.200 -0.109 0.000 2.106 208 E HA -0.120 4.225 4.350 -0.008 0.000 0.192 208 E C 1.704 178.236 176.600 -0.113 0.000 0.984 208 E CA 0.879 57.199 56.400 -0.133 0.000 0.806 208 E CB -0.363 29.213 29.700 -0.207 0.000 0.750 208 E HN 0.347 nan 8.360 nan 0.000 0.458 209 L N 0.370 121.541 121.223 -0.086 0.000 2.083 209 L HA -0.091 4.245 4.340 -0.008 0.000 0.209 209 L C 2.502 179.371 176.870 -0.002 0.000 1.083 209 L CA 2.298 57.127 54.840 -0.018 0.000 0.752 209 L CB -1.066 41.015 42.059 0.037 0.000 0.899 209 L HN 0.361 nan 8.230 nan 0.000 0.433 210 T N -2.048 112.502 114.554 -0.007 0.000 2.942 210 T HA -0.192 4.154 4.350 -0.008 0.000 0.265 210 T C 2.057 176.731 174.700 -0.043 0.000 1.062 210 T CA 1.280 63.380 62.100 -0.001 0.000 1.139 210 T CB -0.121 68.755 68.868 0.013 0.000 0.883 210 T HN 0.306 nan 8.240 nan 0.000 0.468 211 K N -0.054 120.306 120.400 -0.067 0.000 2.097 211 K HA -0.078 4.237 4.320 -0.008 0.000 0.206 211 K C 2.374 178.892 176.600 -0.137 0.000 1.049 211 K CA 1.406 57.641 56.287 -0.088 0.000 0.933 211 K CB -0.027 32.421 32.500 -0.086 0.000 0.717 211 K HN 0.476 nan 8.250 nan 0.000 0.442 212 Q N -0.654 119.027 119.800 -0.198 0.000 2.297 212 Q HA -0.024 4.312 4.340 -0.008 0.000 0.203 212 Q C 2.088 177.776 176.000 -0.519 0.000 0.931 212 Q CA 1.096 56.690 55.803 -0.348 0.000 0.885 212 Q CB 0.568 29.062 28.738 -0.406 0.000 0.991 212 Q HN 0.381 nan 8.270 nan 0.000 0.498 213 S N -1.175 114.310 115.700 -0.357 0.000 2.425 213 S HA 0.121 4.586 4.470 -0.008 0.000 0.225 213 S C 1.634 176.215 174.600 -0.032 0.000 1.024 213 S CA 0.982 59.078 58.200 -0.173 0.000 0.951 213 S CB 0.405 63.734 63.200 0.215 0.000 0.796 213 S HN 0.493 nan 8.310 nan 0.000 0.498 214 G N 0.958 109.732 108.800 -0.043 0.000 2.420 214 G HA2 -0.151 3.805 3.960 -0.008 0.000 0.221 214 G HA3 -0.151 3.805 3.960 -0.008 0.000 0.221 214 G C 0.417 175.328 174.900 0.019 0.000 1.117 214 G CA 0.454 45.546 45.100 -0.013 0.000 0.657 214 G HN 1.132 nan 8.290 nan 0.000 0.512 215 K N 0.567 120.997 120.400 0.050 0.000 2.319 215 K HA 0.706 5.022 4.320 -0.008 0.000 0.265 215 K C 0.407 177.040 176.600 0.055 0.000 1.000 215 K CA 0.819 57.141 56.287 0.058 0.000 0.943 215 K CB 0.244 32.792 32.500 0.081 0.000 0.950 215 K HN 0.905 nan 8.250 nan 0.000 0.485 216 Q N 0.194 120.025 119.800 0.052 0.000 2.327 216 Q HA 0.510 4.846 4.340 -0.008 0.000 0.254 216 Q C -1.139 174.905 176.000 0.075 0.000 0.952 216 Q CA -0.021 55.813 55.803 0.053 0.000 0.884 216 Q CB 1.335 30.100 28.738 0.046 0.000 1.224 216 Q HN 0.416 nan 8.270 nan 0.000 0.422 217 V N 3.636 123.599 119.914 0.081 0.000 2.577 217 V HA 0.352 4.467 4.120 -0.008 0.000 0.294 217 V C -0.623 175.545 176.094 0.123 0.000 1.052 217 V CA -0.745 61.624 62.300 0.117 0.000 0.891 217 V CB 2.032 33.938 31.823 0.139 0.000 1.017 217 V HN 0.885 nan 8.190 nan 0.000 0.436 218 T N 3.678 118.314 114.554 0.136 0.000 2.943 218 T HA 0.538 4.883 4.350 -0.008 0.000 0.284 218 T C -1.235 173.596 174.700 0.217 0.000 1.015 218 T CA -0.248 61.934 62.100 0.136 0.000 1.042 218 T CB 1.375 70.294 68.868 0.084 0.000 1.055 218 T HN 0.527 nan 8.240 nan 0.000 0.500 219 Y N 1.529 121.878 120.300 0.082 0.000 2.331 219 Y HA 0.514 5.058 4.550 -0.009 0.000 0.338 219 Y C -0.115 175.833 175.900 0.080 0.000 0.976 219 Y CA -1.162 57.002 58.100 0.107 0.000 1.137 219 Y CB 0.295 38.778 38.460 0.038 0.000 1.172 219 Y HN 0.621 nan 8.280 nan 0.000 0.478 220 Q N 5.363 124.808 119.800 -0.592 0.000 2.466 220 Q HA 0.273 4.609 4.340 -0.008 0.000 0.242 220 Q C -0.763 174.778 176.000 -0.765 0.000 1.046 220 Q CA -0.633 54.851 55.803 -0.531 0.000 0.841 220 Q CB 0.076 28.695 28.738 -0.198 0.000 1.193 220 Q HN 0.891 nan 8.270 nan 0.000 0.508 221 N N 2.718 120.912 118.700 -0.844 0.000 2.438 221 N HA 0.325 5.061 4.740 -0.008 0.000 0.267 221 N C -0.548 174.841 175.510 -0.201 0.000 1.222 221 N CA 0.043 52.815 53.050 -0.463 0.000 0.930 221 N CB 0.378 38.765 38.487 -0.168 0.000 1.083 221 N HN 0.621 nan 8.380 nan 0.000 0.476 222 L N 1.433 122.578 121.223 -0.131 0.000 2.298 222 L HA 0.425 4.760 4.340 -0.008 0.000 0.268 222 L C 0.844 177.724 176.870 0.017 0.000 1.010 222 L CA -0.996 53.827 54.840 -0.029 0.000 0.812 222 L CB 1.516 43.602 42.059 0.046 0.000 1.331 222 L HN 0.520 nan 8.230 nan 0.000 0.450 223 S N -1.414 114.318 115.700 0.053 0.000 2.661 223 S HA 0.121 4.586 4.470 -0.008 0.000 0.265 223 S C 0.763 175.440 174.600 0.129 0.000 1.225 223 S CA -0.293 57.947 58.200 0.066 0.000 0.986 223 S CB 1.237 64.469 63.200 0.052 0.000 1.008 223 S HN 0.761 nan 8.310 nan 0.000 0.565 224 E N 0.513 120.786 120.200 0.122 0.000 2.028 224 E HA -0.114 4.232 4.350 -0.008 0.000 0.191 224 E C 2.272 178.963 176.600 0.152 0.000 0.988 224 E CA 1.089 57.590 56.400 0.169 0.000 0.799 224 E CB -0.622 29.148 29.700 0.117 0.000 0.755 224 E HN 0.800 nan 8.360 nan 0.000 0.447 225 A N 1.476 124.353 122.820 0.095 0.000 1.908 225 A HA -0.248 4.068 4.320 -0.008 0.000 0.218 225 A C 1.856 179.486 177.584 0.075 0.000 1.181 225 A CA 2.004 54.081 52.037 0.067 0.000 0.627 225 A CB -0.626 18.401 19.000 0.046 0.000 0.818 225 A HN 0.302 nan 8.150 nan 0.000 0.445 226 D N -0.998 119.460 120.400 0.096 0.000 2.081 226 D HA -0.151 4.485 4.640 -0.008 0.000 0.194 226 D C 1.686 178.082 176.300 0.160 0.000 0.986 226 D CA 1.476 55.538 54.000 0.102 0.000 0.837 226 D CB -0.696 40.162 40.800 0.096 0.000 0.985 226 D HN 0.339 nan 8.370 nan 0.000 0.448 227 F N 2.027 121.996 119.950 0.031 0.000 2.063 227 F HA -0.333 4.189 4.527 -0.009 0.000 0.298 227 F C 2.179 178.005 175.800 0.043 0.000 1.105 227 F CA 1.704 59.732 58.000 0.047 0.000 1.215 227 F CB -0.919 38.126 39.000 0.075 0.000 0.972 227 F HN -0.038 nan 8.300 nan 0.000 0.483 228 A N 0.523 123.306 122.820 -0.062 0.000 1.842 228 A HA -0.111 4.204 4.320 -0.008 0.000 0.217 228 A C 2.490 179.997 177.584 -0.128 0.000 1.206 228 A CA 2.704 54.632 52.037 -0.182 0.000 0.630 228 A CB -1.777 17.187 19.000 -0.060 0.000 0.839 228 A HN 0.653 nan 8.150 nan 0.000 0.447 229 A N -0.550 122.245 122.820 -0.042 0.000 2.042 229 A HA 0.034 4.350 4.320 -0.008 0.000 0.222 229 A C 2.405 179.970 177.584 -0.031 0.000 1.167 229 A CA 2.440 54.460 52.037 -0.027 0.000 0.649 229 A CB -0.987 18.012 19.000 -0.001 0.000 0.809 229 A HN 1.248 nan 8.150 nan 0.000 0.457 230 A N -0.320 122.487 122.820 -0.022 0.000 1.898 230 A HA 0.020 4.336 4.320 -0.008 0.000 0.216 230 A C 2.137 179.694 177.584 -0.046 0.000 1.181 230 A CA 1.396 53.432 52.037 -0.001 0.000 0.620 230 A CB -0.484 18.571 19.000 0.092 0.000 0.819 230 A HN 0.498 nan 8.150 nan 0.000 0.442 231 L N -0.892 120.253 121.223 -0.130 0.000 2.027 231 L HA -0.159 4.177 4.340 -0.008 0.000 0.206 231 L C 2.449 179.272 176.870 -0.077 0.000 1.074 231 L CA 1.678 56.440 54.840 -0.130 0.000 0.745 231 L CB -0.521 41.400 42.059 -0.230 0.000 0.898 231 L HN 0.297 nan 8.230 nan 0.000 0.433 232 K N 0.333 120.688 120.400 -0.075 0.000 2.283 232 K HA -0.084 4.231 4.320 -0.008 0.000 0.202 232 K C 2.498 179.078 176.600 -0.034 0.000 1.048 232 K CA 1.165 57.423 56.287 -0.048 0.000 0.948 232 K CB -0.277 32.197 32.500 -0.044 0.000 0.742 232 K HN 0.387 nan 8.250 nan 0.000 0.458 233 S N 0.999 116.680 115.700 -0.033 0.000 2.370 233 S HA -0.097 4.369 4.470 -0.008 0.000 0.226 233 S C 1.812 176.398 174.600 -0.024 0.000 1.033 233 S CA 1.438 59.623 58.200 -0.024 0.000 1.011 233 S CB -0.325 62.862 63.200 -0.021 0.000 0.852 233 S HN 0.023 nan 8.310 nan 0.000 0.457 234 V N 1.528 121.427 119.914 -0.025 0.000 3.490 234 V HA 0.427 4.542 4.120 -0.008 0.000 0.315 234 V C 1.078 177.164 176.094 -0.013 0.000 1.284 234 V CA 0.150 62.438 62.300 -0.019 0.000 1.233 234 V CB -1.245 30.570 31.823 -0.012 0.000 1.101 234 V HN 0.911 nan 8.190 nan 0.000 0.425 235 G N 0.546 109.335 108.800 -0.017 0.000 2.547 235 G HA2 0.156 4.112 3.960 -0.008 0.000 0.226 235 G HA3 0.156 4.112 3.960 -0.008 0.000 0.226 235 G C -0.824 174.065 174.900 -0.017 0.000 0.871 235 G CA 0.204 45.295 45.100 -0.015 0.000 1.142 235 G HN 1.375 nan 8.290 nan 0.000 0.362 236 L N 3.078 124.286 121.223 -0.025 0.000 2.493 236 L HA 0.943 5.278 4.340 -0.008 0.000 0.265 236 L C -2.161 174.691 176.870 -0.031 0.000 0.954 236 L CA -1.731 53.092 54.840 -0.029 0.000 0.844 236 L CB 1.785 43.818 42.059 -0.045 0.000 1.302 236 L HN 0.355 nan 8.230 nan 0.000 0.405 237 P HA 0.147 nan 4.420 nan 0.000 0.260 237 P C 0.054 177.337 177.300 -0.028 0.000 1.172 237 P CA 0.380 63.467 63.100 -0.022 0.000 0.760 237 P CB 0.636 32.326 31.700 -0.017 0.000 0.773 238 D N 3.020 123.405 120.400 -0.026 0.000 2.127 238 D HA -0.195 4.440 4.640 -0.008 0.000 0.190 238 D C 2.258 178.543 176.300 -0.025 0.000 1.000 238 D CA 2.269 56.252 54.000 -0.028 0.000 0.839 238 D CB -0.710 40.078 40.800 -0.020 0.000 0.955 238 D HN 0.534 nan 8.370 nan 0.000 0.446 239 G N 0.460 109.249 108.800 -0.017 0.000 2.574 239 G HA2 -0.309 3.647 3.960 -0.008 0.000 0.220 239 G HA3 -0.309 3.647 3.960 -0.008 0.000 0.220 239 G C 1.637 176.530 174.900 -0.011 0.000 1.173 239 G CA 0.904 45.998 45.100 -0.011 0.000 0.772 239 G HN 0.249 nan 8.290 nan 0.000 0.585 240 L N 0.575 121.789 121.223 -0.016 0.000 1.955 240 L HA -0.158 4.177 4.340 -0.008 0.000 0.213 240 L C 3.505 180.353 176.870 -0.037 0.000 1.072 240 L CA 1.444 56.275 54.840 -0.015 0.000 0.755 240 L CB -0.576 41.472 42.059 -0.018 0.000 0.888 240 L HN 0.341 nan 8.230 nan 0.000 0.432 241 A N -0.352 122.425 122.820 -0.072 0.000 1.917 241 A HA -0.281 4.034 4.320 -0.008 0.000 0.219 241 A C 1.875 179.386 177.584 -0.121 0.000 1.182 241 A CA 2.280 54.231 52.037 -0.144 0.000 0.633 241 A CB -0.658 18.257 19.000 -0.142 0.000 0.819 241 A HN 0.446 nan 8.150 nan 0.000 0.448 242 D N -0.762 119.605 120.400 -0.056 0.000 2.078 242 D HA -0.166 4.470 4.640 -0.008 0.000 0.193 242 D C 1.980 178.288 176.300 0.013 0.000 0.990 242 D CA 1.530 55.518 54.000 -0.020 0.000 0.827 242 D CB -0.492 40.304 40.800 -0.006 0.000 0.975 242 D HN 0.392 nan 8.370 nan 0.000 0.451 243 M N 0.497 120.112 119.600 0.025 0.000 2.082 243 M HA -0.174 4.302 4.480 -0.008 0.000 0.258 243 M C 2.147 178.508 176.300 0.103 0.000 1.069 243 M CA 1.294 56.633 55.300 0.064 0.000 1.102 243 M CB -0.502 32.136 32.600 0.063 0.000 1.336 243 M HN 0.030 nan 8.290 nan 0.000 0.404 244 L N 0.222 121.493 121.223 0.080 0.000 2.042 244 L HA -0.199 4.137 4.340 -0.008 0.000 0.210 244 L C 2.708 179.724 176.870 0.243 0.000 1.076 244 L CA 1.447 56.373 54.840 0.143 0.000 0.749 244 L CB -0.833 41.246 42.059 0.033 0.000 0.893 244 L HN 0.422 nan 8.230 nan 0.000 0.432 245 A N -0.882 122.003 122.820 0.108 0.000 1.968 245 A HA -0.240 4.075 4.320 -0.008 0.000 0.217 245 A C 2.112 179.859 177.584 0.272 0.000 1.169 245 A CA 1.626 53.858 52.037 0.324 0.000 0.638 245 A CB -0.518 18.555 19.000 0.121 0.000 0.812 245 A HN 0.505 nan 8.150 nan 0.000 0.446 246 D N -0.143 120.348 120.400 0.151 0.000 2.117 246 D HA -0.113 4.522 4.640 -0.008 0.000 0.197 246 D C 1.875 178.225 176.300 0.083 0.000 0.987 246 D CA 1.612 55.674 54.000 0.104 0.000 0.829 246 D CB 0.097 40.943 40.800 0.076 0.000 0.961 246 D HN 0.345 nan 8.370 nan 0.000 0.460 247 S N 0.564 116.318 115.700 0.090 0.000 2.368 247 S HA -0.166 4.299 4.470 -0.008 0.000 0.225 247 S C 1.495 176.061 174.600 -0.057 0.000 1.030 247 S CA 1.384 59.567 58.200 -0.029 0.000 0.999 247 S CB -0.323 62.870 63.200 -0.012 0.000 0.844 247 S HN 0.309 nan 8.310 nan 0.000 0.459 248 D N 0.796 121.263 120.400 0.111 0.000 2.117 248 D HA -0.066 4.570 4.640 -0.008 0.000 0.197 248 D C 1.868 178.177 176.300 0.016 0.000 0.987 248 D CA 0.724 54.779 54.000 0.091 0.000 0.829 248 D CB -0.244 40.649 40.800 0.156 0.000 0.961 248 D HN 0.159 nan 8.370 nan 0.000 0.460 249 V N 0.176 120.123 119.914 0.054 0.000 2.515 249 V HA -0.103 4.012 4.120 -0.008 0.000 0.250 249 V C 2.414 178.501 176.094 -0.011 0.000 1.058 249 V CA 1.855 64.173 62.300 0.029 0.000 1.064 249 V CB -0.814 31.043 31.823 0.056 0.000 0.675 249 V HN 0.298 nan 8.190 nan 0.000 0.461 250 G N -0.454 108.328 108.800 -0.029 0.000 2.422 250 G HA2 -0.133 3.823 3.960 -0.008 0.000 0.218 250 G HA3 -0.133 3.823 3.960 -0.008 0.000 0.218 250 G C 1.698 176.544 174.900 -0.091 0.000 1.140 250 G CA 0.949 46.016 45.100 -0.056 0.000 0.775 250 G HN 0.591 nan 8.290 nan 0.000 0.545 251 A N 1.289 124.030 122.820 -0.132 0.000 1.930 251 A HA 0.067 4.383 4.320 -0.008 0.000 0.215 251 A C 2.686 180.199 177.584 -0.117 0.000 1.176 251 A CA 2.064 54.006 52.037 -0.159 0.000 0.632 251 A CB -0.652 18.219 19.000 -0.215 0.000 0.819 251 A HN 0.693 nan 8.150 nan 0.000 0.445 252 S N 0.088 115.736 115.700 -0.087 0.000 2.442 252 S HA -0.117 4.349 4.470 -0.008 0.000 0.236 252 S C 1.446 176.010 174.600 -0.061 0.000 1.007 252 S CA 1.429 59.586 58.200 -0.071 0.000 0.965 252 S CB -0.344 62.833 63.200 -0.038 0.000 0.773 252 S HN 0.595 nan 8.310 nan 0.000 0.504 253 K N 0.565 120.935 120.400 -0.051 0.000 2.404 253 K HA 0.281 4.596 4.320 -0.008 0.000 0.194 253 K C 1.196 177.776 176.600 -0.033 0.000 1.023 253 K CA 0.360 56.625 56.287 -0.036 0.000 1.094 253 K CB -0.022 32.464 32.500 -0.022 0.000 0.841 253 K HN 0.539 nan 8.250 nan 0.000 0.523 254 G N 0.995 109.769 108.800 -0.044 0.000 2.143 254 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.249 254 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.249 254 G C 0.797 175.728 174.900 0.052 0.000 0.981 254 G CA 0.111 45.210 45.100 -0.001 0.000 0.665 254 G HN 0.452 nan 8.290 nan 0.000 0.528 255 G N -0.302 108.498 108.800 0.000 0.000 2.625 255 G HA2 0.230 4.185 3.960 -0.008 0.000 0.214 255 G HA3 0.230 4.185 3.960 -0.008 0.000 0.214 255 G C 1.298 176.208 174.900 0.016 0.000 1.132 255 G CA 0.993 46.101 45.100 0.013 0.000 0.782 255 G HN 0.647 nan 8.290 nan 0.000 0.538 256 L N -0.525 120.689 121.223 -0.016 0.000 2.857 256 L HA 0.428 4.763 4.340 -0.008 0.000 0.249 256 L C -0.172 176.738 176.870 0.067 0.000 1.172 256 L CA -0.505 54.319 54.840 -0.027 0.000 0.980 256 L CB 0.313 42.257 42.059 -0.191 0.000 1.299 256 L HN 0.130 nan 8.230 nan 0.000 0.535 257 F N 1.438 121.368 119.950 -0.033 0.000 2.422 257 F HA 0.540 5.062 4.527 -0.008 0.000 0.333 257 F C -0.357 175.486 175.800 0.073 0.000 1.095 257 F CA -0.663 57.326 58.000 -0.018 0.000 1.038 257 F CB 1.035 40.002 39.000 -0.055 0.000 1.156 257 F HN -0.102 nan 8.300 nan 0.000 0.483 258 D N 4.541 124.334 120.400 -1.012 0.000 2.787 258 D HA 0.114 4.749 4.640 -0.008 0.000 0.215 258 D C -1.905 173.935 176.300 -0.766 0.000 1.246 258 D CA -0.307 53.299 54.000 -0.657 0.000 0.798 258 D CB 1.847 42.573 40.800 -0.124 0.000 1.649 258 D HN 0.715 nan 8.370 nan 0.000 0.507 259 D N 1.683 121.761 120.400 -0.536 0.000 2.895 259 D HA 0.023 4.658 4.640 -0.008 0.000 0.350 259 D C 0.811 177.044 176.300 -0.112 0.000 1.389 259 D CA -0.270 53.563 54.000 -0.279 0.000 0.812 259 D CB 0.083 40.788 40.800 -0.158 0.000 1.164 259 D HN 0.192 nan 8.370 nan 0.000 0.455 260 S N 0.851 116.497 115.700 -0.090 0.000 2.470 260 S HA -0.058 4.407 4.470 -0.008 0.000 0.225 260 S C 1.108 175.688 174.600 -0.034 0.000 1.006 260 S CA 0.079 58.260 58.200 -0.032 0.000 0.934 260 S CB -0.386 62.814 63.200 -0.000 0.000 0.778 260 S HN 0.325 nan 8.310 nan 0.000 0.517 261 K N 0.177 120.544 120.400 -0.054 0.000 3.129 261 K HA -0.145 4.170 4.320 -0.008 0.000 0.273 261 K C 0.449 177.006 176.600 -0.071 0.000 1.123 261 K CA 0.912 57.163 56.287 -0.059 0.000 0.800 261 K CB -2.479 29.996 32.500 -0.041 0.000 1.238 261 K HN 0.543 nan 8.250 nan 0.000 0.492 262 T N 0.736 115.248 114.554 -0.070 0.000 2.857 262 T HA -0.062 4.283 4.350 -0.008 0.000 0.266 262 T C 1.744 176.339 174.700 -0.175 0.000 1.048 262 T CA 0.912 62.954 62.100 -0.097 0.000 1.139 262 T CB 0.106 68.948 68.868 -0.043 0.000 0.874 262 T HN 0.285 nan 8.240 nan 0.000 0.455 263 L N 1.424 122.553 121.223 -0.156 0.000 1.976 263 L HA -0.161 4.175 4.340 -0.008 0.000 0.209 263 L C 2.924 179.650 176.870 -0.239 0.000 1.071 263 L CA 1.942 56.661 54.840 -0.202 0.000 0.746 263 L CB -0.568 41.371 42.059 -0.200 0.000 0.890 263 L HN 0.406 nan 8.230 nan 0.000 0.432 264 S N -0.124 115.452 115.700 -0.206 0.000 2.368 264 S HA -0.223 4.242 4.470 -0.008 0.000 0.225 264 S C 2.238 176.708 174.600 -0.216 0.000 1.030 264 S CA 1.478 59.539 58.200 -0.231 0.000 0.999 264 S CB -0.682 62.430 63.200 -0.147 0.000 0.844 264 S HN 0.432 nan 8.310 nan 0.000 0.459 265 K N 0.911 121.216 120.400 -0.158 0.000 2.283 265 K HA 0.247 4.562 4.320 -0.008 0.000 0.202 265 K C 2.024 178.534 176.600 -0.150 0.000 1.048 265 K CA 1.313 57.526 56.287 -0.122 0.000 0.948 265 K CB -1.065 31.385 32.500 -0.084 0.000 0.742 265 K HN 0.416 nan 8.250 nan 0.000 0.458 266 L N 0.453 121.543 121.223 -0.222 0.000 2.168 266 L HA 0.233 4.569 4.340 -0.008 0.000 0.203 266 L C 2.206 178.928 176.870 -0.248 0.000 1.078 266 L CA 1.200 55.879 54.840 -0.268 0.000 0.780 266 L CB 0.087 41.898 42.059 -0.413 0.000 0.939 266 L HN 0.502 nan 8.230 nan 0.000 0.451 267 I N -3.662 116.723 120.570 -0.310 0.000 3.564 267 I HA 0.347 4.513 4.170 -0.008 0.000 0.294 267 I C 1.410 177.303 176.117 -0.374 0.000 1.289 267 I CA 0.603 61.689 61.300 -0.357 0.000 1.325 267 I CB -0.843 36.851 38.000 -0.510 0.000 1.039 267 I HN 0.328 nan 8.210 nan 0.000 0.474 268 G N 2.471 111.110 108.800 -0.268 0.000 2.143 268 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.248 268 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.248 268 G C 0.057 174.942 174.900 -0.025 0.000 0.991 268 G CA 0.748 45.787 45.100 -0.102 0.000 0.689 268 G HN 1.020 nan 8.290 nan 0.000 0.522 269 H N -4.243 114.796 119.070 -0.052 0.000 2.950 269 H HA 0.649 5.201 4.556 -0.008 0.000 0.307 269 H C -3.373 171.923 175.328 -0.054 0.000 1.403 269 H CA -1.744 54.276 56.048 -0.046 0.000 1.145 269 H CB -0.074 29.661 29.762 -0.045 0.000 1.844 269 H HN 0.091 nan 8.280 nan 0.000 0.515 270 P HA 0.101 nan 4.420 nan 0.000 0.268 270 P C 0.040 177.372 177.300 0.053 0.000 1.205 270 P CA 0.078 63.200 63.100 0.037 0.000 0.771 270 P CB 0.585 32.312 31.700 0.044 0.000 0.858 271 T N -0.329 114.208 114.554 -0.028 0.000 2.813 271 T HA 0.155 4.501 4.350 -0.008 0.000 0.297 271 T C 0.125 174.826 174.700 0.001 0.000 1.036 271 T CA -0.580 61.491 62.100 -0.048 0.000 1.044 271 T CB -0.308 68.498 68.868 -0.102 0.000 0.993 271 T HN 0.217 nan 8.240 nan 0.000 0.535 272 T N 2.931 117.480 114.554 -0.007 0.000 2.853 272 T HA 0.349 4.695 4.350 -0.008 0.000 0.298 272 T C 0.992 175.715 174.700 0.038 0.000 0.978 272 T CA -0.347 61.761 62.100 0.015 0.000 1.152 272 T CB 0.081 68.955 68.868 0.010 0.000 0.914 272 T HN 0.948 nan 8.240 nan 0.000 0.539 273 T N 1.571 116.143 114.554 0.030 0.000 2.868 273 T HA 0.226 4.572 4.350 -0.008 0.000 0.292 273 T C 1.401 176.109 174.700 0.013 0.000 1.028 273 T CA -0.963 61.158 62.100 0.035 0.000 1.059 273 T CB 0.619 69.491 68.868 0.007 0.000 0.991 273 T HN 0.314 nan 8.240 nan 0.000 0.531 274 L N 2.294 123.502 121.223 -0.025 0.000 2.079 274 L HA 0.092 4.427 4.340 -0.008 0.000 0.210 274 L C 2.723 179.499 176.870 -0.157 0.000 1.081 274 L CA 2.339 57.077 54.840 -0.170 0.000 0.752 274 L CB -1.468 40.248 42.059 -0.572 0.000 0.896 274 L HN 0.943 nan 8.230 nan 0.000 0.433 275 A N -0.445 122.297 122.820 -0.131 0.000 1.883 275 A HA -0.292 4.023 4.320 -0.008 0.000 0.217 275 A C 2.261 179.788 177.584 -0.095 0.000 1.186 275 A CA 1.934 53.901 52.037 -0.117 0.000 0.624 275 A CB -0.786 18.157 19.000 -0.095 0.000 0.822 275 A HN 0.615 nan 8.150 nan 0.000 0.444 276 E N 0.158 120.314 120.200 -0.073 0.000 2.072 276 E HA -0.099 4.246 4.350 -0.008 0.000 0.191 276 E C 2.103 178.665 176.600 -0.063 0.000 0.985 276 E CA 1.779 58.126 56.400 -0.090 0.000 0.801 276 E CB -0.406 29.258 29.700 -0.061 0.000 0.750 276 E HN 0.450 nan 8.360 nan 0.000 0.452 277 S N -0.389 115.331 115.700 0.033 0.000 2.356 277 S HA -0.138 4.327 4.470 -0.008 0.000 0.223 277 S C 2.025 176.698 174.600 0.122 0.000 1.032 277 S CA 1.246 59.533 58.200 0.146 0.000 1.005 277 S CB -0.442 62.828 63.200 0.118 0.000 0.867 277 S HN 0.202 nan 8.310 nan 0.000 0.449 278 V N 1.570 121.503 119.914 0.032 0.000 2.380 278 V HA -0.199 3.916 4.120 -0.008 0.000 0.251 278 V C 2.577 178.734 176.094 0.104 0.000 1.063 278 V CA 1.971 64.302 62.300 0.052 0.000 1.055 278 V CB -0.974 30.821 31.823 -0.047 0.000 0.657 278 V HN 0.566 nan 8.190 nan 0.000 0.455 279 S N -0.978 114.722 115.700 -0.001 0.000 2.374 279 S HA -0.300 4.166 4.470 -0.008 0.000 0.227 279 S C 2.017 176.664 174.600 0.079 0.000 1.037 279 S CA 1.764 59.944 58.200 -0.034 0.000 1.024 279 S CB -0.505 62.599 63.200 -0.161 0.000 0.861 279 S HN 0.725 nan 8.310 nan 0.000 0.456 280 H N 1.052 120.186 119.070 0.108 0.000 2.460 280 H HA -0.019 4.532 4.556 -0.009 0.000 0.297 280 H C 1.991 177.394 175.328 0.124 0.000 1.103 280 H CA 1.409 57.518 56.048 0.101 0.000 1.292 280 H CB -0.454 29.347 29.762 0.064 0.000 1.376 280 H HN 0.418 nan 8.280 nan 0.000 0.531 281 L N -0.521 120.884 121.223 0.303 0.000 2.265 281 L HA -0.156 4.179 4.340 -0.008 0.000 0.215 281 L C 0.828 177.659 176.870 -0.066 0.000 1.117 281 L CA 0.917 55.839 54.840 0.138 0.000 0.782 281 L CB -0.223 41.951 42.059 0.191 0.000 0.914 281 L HN 0.121 nan 8.230 nan 0.000 0.441 282 F N -1.090 118.884 119.950 0.041 0.000 2.764 282 F HA 0.237 4.767 4.527 0.006 0.000 0.310 282 F C 1.444 177.257 175.800 0.023 0.000 1.124 282 F CA -0.820 57.194 58.000 0.023 0.000 1.252 282 F CB -1.607 37.395 39.000 0.004 0.000 1.010 282 F HN 0.001 nan 8.300 nan 0.000 0.518 283 N N 0.000 118.819 118.700 0.198 0.000 1.763 283 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 283 N CA 0.000 53.140 53.050 0.151 0.000 0.885 283 N CB 0.000 38.610 38.487 0.204 0.000 1.341 283 N HN 0.000 nan 8.380 nan 0.000 0.667