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 1uoe_1_A DATA FIRST_RESID 20 DATA SEQUENCE QVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGHEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACXXXXX XXXXXXXXLA DATA SEQUENCE DNEMEFGVGI HGEPGIDRRP FSSLDNTVDE MFDTLLVNGS YHRTLRFWDY DATA SEQUENCE QQGSWQEEQQ TKQPLQSGDR VIALVNNLGA TPLSELYGVY NRLTTRCQQA DATA SEQUENCE GLTIERNLIG AYCTSLDMTG FSITLLKVDD ETLALWDAPV HTPALNWGK 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 20 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 20 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 21 V N 1.962 121.859 119.914 -0.029 0.000 2.515 21 V HA -0.106 4.015 4.120 0.000 0.000 0.250 21 V C 1.664 177.738 176.094 -0.032 0.000 1.058 21 V CA 1.416 63.697 62.300 -0.032 0.000 1.064 21 V CB -0.752 31.048 31.823 -0.038 0.000 0.675 21 V HN 0.773 nan 8.190 nan 0.000 0.461 22 L N 1.451 122.654 121.223 -0.033 0.000 2.093 22 L HA -0.058 4.282 4.340 0.000 0.000 0.208 22 L C 2.049 178.907 176.870 -0.021 0.000 1.085 22 L CA 1.940 56.762 54.840 -0.030 0.000 0.755 22 L CB -1.373 40.668 42.059 -0.029 0.000 0.904 22 L HN 0.289 nan 8.230 nan 0.000 0.435 23 D N -0.232 120.156 120.400 -0.020 0.000 2.144 23 D HA -0.173 4.468 4.640 0.000 0.000 0.200 23 D C 2.116 178.404 176.300 -0.020 0.000 0.978 23 D CA 1.189 55.178 54.000 -0.018 0.000 0.833 23 D CB 0.122 40.911 40.800 -0.019 0.000 0.961 23 D HN 0.492 nan 8.370 nan 0.000 0.470 24 E N 0.280 120.467 120.200 -0.022 0.000 2.072 24 E HA -0.152 4.198 4.350 0.000 0.000 0.191 24 E C 2.167 178.754 176.600 -0.022 0.000 0.985 24 E CA 0.678 57.065 56.400 -0.023 0.000 0.801 24 E CB 0.041 29.727 29.700 -0.024 0.000 0.750 24 E HN 0.386 nan 8.360 nan 0.000 0.452 25 Q N 0.272 120.060 119.800 -0.021 0.000 2.084 25 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 25 Q C 2.316 178.310 176.000 -0.009 0.000 0.978 25 Q CA 1.009 56.802 55.803 -0.018 0.000 0.844 25 Q CB -0.071 28.654 28.738 -0.022 0.000 0.898 25 Q HN 0.307 nan 8.270 nan 0.000 0.426 26 L N 0.135 121.354 121.223 -0.006 0.000 2.109 26 L HA -0.098 4.242 4.340 0.000 0.000 0.207 26 L C 2.494 179.361 176.870 -0.006 0.000 1.086 26 L CA 0.670 55.512 54.840 0.002 0.000 0.760 26 L CB -0.486 41.574 42.059 0.003 0.000 0.910 26 L HN 0.212 nan 8.230 nan 0.000 0.437 27 A N 0.274 123.085 122.820 -0.016 0.000 1.933 27 A HA -0.135 4.185 4.320 0.000 0.000 0.218 27 A C 2.371 179.941 177.584 -0.022 0.000 1.175 27 A CA 1.751 53.774 52.037 -0.023 0.000 0.628 27 A CB -1.165 17.819 19.000 -0.027 0.000 0.814 27 A HN 0.438 nan 8.150 nan 0.000 0.444 28 G N -0.190 108.598 108.800 -0.020 0.000 2.402 28 G HA2 -0.121 3.840 3.960 0.000 0.000 0.216 28 G HA3 -0.121 3.840 3.960 0.000 0.000 0.216 28 G C 1.507 176.395 174.900 -0.019 0.000 1.162 28 G CA 1.123 46.207 45.100 -0.026 0.000 0.777 28 G HN 0.537 nan 8.290 nan 0.000 0.539 29 L N 1.342 122.572 121.223 0.012 0.000 2.012 29 L HA 0.073 4.413 4.340 0.000 0.000 0.210 29 L C 3.032 179.947 176.870 0.075 0.000 1.073 29 L CA 2.373 57.256 54.840 0.070 0.000 0.748 29 L CB -0.586 41.516 42.059 0.073 0.000 0.891 29 L HN 0.222 nan 8.230 nan 0.000 0.431 30 A N -0.557 122.280 122.820 0.028 0.000 1.902 30 A HA -0.236 4.085 4.320 0.000 0.000 0.217 30 A C 2.341 179.917 177.584 -0.012 0.000 1.181 30 A CA 2.046 54.091 52.037 0.013 0.000 0.623 30 A CB -0.547 18.441 19.000 -0.020 0.000 0.818 30 A HN 0.527 nan 8.150 nan 0.000 0.443 31 K N -0.368 120.010 120.400 -0.037 0.000 2.148 31 K HA 0.001 4.322 4.320 0.000 0.000 0.204 31 K C 2.143 178.683 176.600 -0.100 0.000 1.050 31 K CA 1.030 57.282 56.287 -0.058 0.000 0.942 31 K CB -0.255 32.213 32.500 -0.055 0.000 0.724 31 K HN 0.445 nan 8.250 nan 0.000 0.446 32 A N 0.734 123.459 122.820 -0.158 0.000 2.014 32 A HA -0.075 4.245 4.320 0.000 0.000 0.218 32 A C 0.341 177.597 177.584 -0.546 0.000 1.163 32 A CA 0.896 52.717 52.037 -0.360 0.000 0.652 32 A CB -0.071 18.655 19.000 -0.458 0.000 0.808 32 A HN 0.226 nan 8.150 nan 0.000 0.449 33 H N -1.356 117.703 119.070 -0.018 0.000 2.854 33 H HA 0.247 4.803 4.556 0.000 0.000 0.275 33 H C -2.297 173.021 175.328 -0.016 0.000 1.198 33 H CA -1.781 54.259 56.048 -0.014 0.000 1.489 33 H CB 0.936 30.692 29.762 -0.011 0.000 1.519 33 H HN 0.172 nan 8.280 nan 0.000 0.503 34 P HA -0.155 nan 4.420 nan 0.000 0.223 34 P C 1.586 178.911 177.300 0.041 0.000 1.144 34 P CA 1.073 64.191 63.100 0.031 0.000 0.783 34 P CB 0.332 32.037 31.700 0.008 0.000 0.771 35 S N -1.908 113.831 115.700 0.065 0.000 2.555 35 S HA 0.020 4.491 4.470 0.000 0.000 0.230 35 S C 0.678 175.303 174.600 0.042 0.000 0.978 35 S CA 0.262 58.488 58.200 0.043 0.000 0.934 35 S CB -0.874 62.348 63.200 0.037 0.000 0.766 35 S HN 0.041 nan 8.310 nan 0.000 0.533 36 L N 0.974 122.230 121.223 0.055 0.000 2.334 36 L HA 0.555 4.895 4.340 0.000 0.000 0.272 36 L C -0.439 176.443 176.870 0.020 0.000 1.020 36 L CA -0.651 54.218 54.840 0.049 0.000 0.812 36 L CB 1.970 44.065 42.059 0.058 0.000 1.264 36 L HN -0.041 nan 8.230 nan 0.000 0.439 37 T N 2.704 117.264 114.554 0.010 0.000 2.809 37 T HA 0.410 4.760 4.350 0.000 0.000 0.284 37 T C -0.739 173.862 174.700 -0.165 0.000 0.992 37 T CA -0.362 61.669 62.100 -0.114 0.000 0.957 37 T CB 1.517 70.284 68.868 -0.167 0.000 0.942 37 T HN 0.237 nan 8.240 nan 0.000 0.439 38 L N 5.542 126.644 121.223 -0.202 0.000 2.265 38 L HA 0.410 4.750 4.340 0.000 0.000 0.288 38 L C -0.184 176.484 176.870 -0.337 0.000 1.058 38 L CA -0.056 54.685 54.840 -0.165 0.000 0.809 38 L CB 0.072 42.074 42.059 -0.095 0.000 1.179 38 L HN 0.633 nan 8.230 nan 0.000 0.429 39 H N 4.238 123.111 119.070 -0.327 0.000 2.496 39 H HA 0.503 5.059 4.556 0.000 0.000 0.342 39 H C -0.832 174.292 175.328 -0.340 0.000 1.170 39 H CA -0.805 54.977 56.048 -0.443 0.000 1.274 39 H CB 1.548 30.722 29.762 -0.980 0.000 1.538 39 H HN 0.556 nan 8.280 nan 0.000 0.542 40 Q N 0.956 120.689 119.800 -0.113 0.000 2.394 40 Q HA 0.173 4.514 4.340 0.000 0.000 0.273 40 Q C -0.702 175.285 176.000 -0.023 0.000 1.089 40 Q CA -0.836 54.927 55.803 -0.067 0.000 0.812 40 Q CB 2.128 30.837 28.738 -0.049 0.000 1.353 40 Q HN 0.619 nan 8.270 nan 0.000 0.438 41 D N 1.271 121.673 120.400 0.004 0.000 2.956 41 D HA -0.098 4.542 4.640 0.000 0.000 0.240 41 D C -2.201 174.149 176.300 0.083 0.000 1.141 41 D CA 0.463 54.485 54.000 0.036 0.000 0.820 41 D CB -0.903 39.912 40.800 0.026 0.000 0.988 41 D HN 0.436 nan 8.370 nan 0.000 0.417 42 P HA 0.429 nan 4.420 nan 0.000 0.284 42 P C -0.198 177.155 177.300 0.087 0.000 1.287 42 P CA -0.726 62.444 63.100 0.117 0.000 0.824 42 P CB 1.069 32.860 31.700 0.152 0.000 1.180 43 V N 1.683 121.637 119.914 0.067 0.000 2.530 43 V HA 0.296 4.416 4.120 0.000 0.000 0.282 43 V C -0.079 176.089 176.094 0.124 0.000 1.048 43 V CA 0.610 62.916 62.300 0.009 0.000 0.997 43 V CB -0.809 31.030 31.823 0.026 0.000 0.987 43 V HN 0.746 nan 8.190 nan 0.000 0.477 44 Y N 2.154 122.509 120.300 0.092 0.000 2.814 44 Y HA 0.765 5.315 4.550 0.000 0.000 0.348 44 Y C -1.385 174.606 175.900 0.152 0.000 1.245 44 Y CA -1.487 56.663 58.100 0.082 0.000 1.086 44 Y CB 1.273 39.747 38.460 0.024 0.000 1.373 44 Y HN 0.210 nan 8.280 nan 0.000 0.451 45 V N 1.735 121.859 119.914 0.350 0.000 2.656 45 V HA 0.827 4.947 4.120 0.000 0.000 0.307 45 V C -0.329 175.959 176.094 0.324 0.000 1.051 45 V CA 0.054 62.519 62.300 0.275 0.000 0.893 45 V CB 1.820 33.736 31.823 0.156 0.000 0.999 45 V HN 1.140 nan 8.190 nan 0.000 0.426 46 T N 1.436 116.184 114.554 0.324 0.000 2.864 46 T HA 0.635 4.986 4.350 0.000 0.000 0.289 46 T C -0.287 174.508 174.700 0.158 0.000 1.082 46 T CA -1.046 61.199 62.100 0.241 0.000 1.009 46 T CB 1.504 70.538 68.868 0.277 0.000 1.234 46 T HN 0.488 nan 8.240 nan 0.000 0.526 47 R N 0.223 120.790 120.500 0.111 0.000 2.623 47 R HA 0.424 4.765 4.340 0.000 0.000 0.271 47 R C 1.618 177.968 176.300 0.084 0.000 1.043 47 R CA 0.211 56.356 56.100 0.075 0.000 1.083 47 R CB 0.300 30.631 30.300 0.053 0.000 0.974 47 R HN 0.854 nan 8.270 nan 0.000 0.436 48 A N 2.706 125.560 122.820 0.057 0.000 2.019 48 A HA -0.175 4.145 4.320 0.000 0.000 0.219 48 A C 1.291 178.902 177.584 0.045 0.000 1.164 48 A CA 1.745 53.809 52.037 0.045 0.000 0.644 48 A CB -0.244 18.770 19.000 0.022 0.000 0.805 48 A HN 0.875 nan 8.150 nan 0.000 0.449 49 D N -0.215 120.208 120.400 0.039 0.000 2.328 49 D HA 0.333 4.973 4.640 0.000 0.000 0.221 49 D C 0.610 176.931 176.300 0.035 0.000 1.072 49 D CA 0.528 54.546 54.000 0.030 0.000 0.850 49 D CB -0.446 40.364 40.800 0.018 0.000 0.922 49 D HN 0.339 nan 8.370 nan 0.000 0.516 50 A N 1.799 124.650 122.820 0.052 0.000 2.351 50 A HA 0.482 4.802 4.320 0.000 0.000 0.257 50 A C -2.178 175.434 177.584 0.048 0.000 1.087 50 A CA -1.084 50.980 52.037 0.045 0.000 0.798 50 A CB 0.018 19.053 19.000 0.058 0.000 1.033 50 A HN 0.083 nan 8.150 nan 0.000 0.488 51 P HA 0.264 nan 4.420 nan 0.000 0.276 51 P C -0.777 176.524 177.300 0.003 0.000 1.230 51 P CA -0.099 63.002 63.100 0.003 0.000 0.776 51 P CB 0.903 32.595 31.700 -0.014 0.000 0.888 52 V N 3.267 123.180 119.914 -0.001 0.000 2.385 52 V HA 0.339 4.459 4.120 0.000 0.000 0.269 52 V C 0.949 177.038 176.094 -0.009 0.000 1.043 52 V CA -0.647 61.652 62.300 -0.002 0.000 0.906 52 V CB 0.440 32.263 31.823 -0.000 0.000 0.995 52 V HN 0.730 nan 8.190 nan 0.000 0.467 53 A N 4.189 127.004 122.820 -0.008 0.000 2.477 53 A HA 0.550 4.870 4.320 0.000 0.000 0.246 53 A C 1.471 179.048 177.584 -0.012 0.000 1.078 53 A CA 0.583 52.613 52.037 -0.012 0.000 0.770 53 A CB -0.126 18.869 19.000 -0.009 0.000 1.011 53 A HN 2.080 nan 8.150 nan 0.000 0.494 54 G N 1.135 109.926 108.800 -0.016 0.000 2.176 54 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 54 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 54 G C 0.121 175.012 174.900 -0.015 0.000 0.979 54 G CA 0.877 45.968 45.100 -0.014 0.000 0.641 54 G HN 0.873 nan 8.290 nan 0.000 0.530 55 K N -0.324 120.065 120.400 -0.017 0.000 2.375 55 K HA 0.647 4.967 4.320 0.000 0.000 0.249 55 K C 0.384 176.970 176.600 -0.024 0.000 0.942 55 K CA -0.893 55.384 56.287 -0.017 0.000 0.806 55 K CB 2.816 35.309 32.500 -0.012 0.000 1.227 55 K HN 0.054 nan 8.250 nan 0.000 0.430 56 V N 2.375 122.275 119.914 -0.024 0.000 2.694 56 V HA 0.090 4.210 4.120 0.000 0.000 0.306 56 V C 0.132 176.210 176.094 -0.026 0.000 1.054 56 V CA 0.078 62.360 62.300 -0.030 0.000 1.161 56 V CB 0.831 32.640 31.823 -0.023 0.000 0.916 56 V HN 0.867 nan 8.190 nan 0.000 0.490 57 A N 5.961 128.761 122.820 -0.033 0.000 2.301 57 A HA 0.744 5.064 4.320 0.000 0.000 0.312 57 A C -0.809 176.764 177.584 -0.019 0.000 1.182 57 A CA -0.465 51.555 52.037 -0.028 0.000 0.826 57 A CB 0.890 19.865 19.000 -0.042 0.000 1.134 57 A HN 0.723 nan 8.150 nan 0.000 0.501 58 L N 2.725 123.944 121.223 -0.007 0.000 2.322 58 L HA 0.728 5.068 4.340 0.000 0.000 0.281 58 L C -0.909 175.970 176.870 0.014 0.000 1.014 58 L CA -0.372 54.470 54.840 0.003 0.000 0.815 58 L CB 1.226 43.288 42.059 0.004 0.000 1.247 58 L HN 0.721 nan 8.230 nan 0.000 0.421 59 L N 3.418 124.654 121.223 0.022 0.000 2.388 59 L HA 0.768 5.108 4.340 0.000 0.000 0.264 59 L C -0.631 176.264 176.870 0.041 0.000 0.998 59 L CA -0.125 54.739 54.840 0.040 0.000 0.817 59 L CB 2.262 44.345 42.059 0.040 0.000 1.338 59 L HN 0.763 nan 8.230 nan 0.000 0.414 60 S N 1.118 116.829 115.700 0.018 0.000 2.819 60 S HA 1.003 5.473 4.470 0.000 0.000 0.299 60 S C -0.791 173.780 174.600 -0.049 0.000 1.192 60 S CA 0.118 58.241 58.200 -0.128 0.000 0.847 60 S CB 2.039 64.984 63.200 -0.425 0.000 1.224 60 S HN 1.058 nan 8.310 nan 0.000 0.537 61 G N -1.052 107.607 108.800 -0.235 0.000 2.349 61 G HA2 0.603 4.564 3.960 0.000 0.000 0.294 61 G HA3 0.603 4.564 3.960 0.000 0.000 0.294 61 G C -0.389 174.667 174.900 0.260 0.000 1.380 61 G CA 0.246 45.416 45.100 0.117 0.000 0.811 61 G HN 1.635 nan 8.290 nan 0.000 0.519 62 G N -1.905 107.149 108.800 0.423 0.000 2.317 62 G HA2 0.660 4.620 3.960 0.000 0.000 0.293 62 G HA3 0.660 4.620 3.960 0.000 0.000 0.293 62 G C 0.155 175.277 174.900 0.371 0.000 1.287 62 G CA 0.356 45.720 45.100 0.439 0.000 0.850 62 G HN 1.797 nan 8.290 nan 0.000 0.515 63 G N -0.175 108.850 108.800 0.375 0.000 2.554 63 G HA2 0.466 4.426 3.960 0.000 0.000 0.238 63 G HA3 0.466 4.426 3.960 0.000 0.000 0.238 63 G C 0.530 175.545 174.900 0.193 0.000 1.259 63 G CA 0.828 46.094 45.100 0.278 0.000 0.843 63 G HN 0.924 nan 8.290 nan 0.000 0.582 64 S N -0.874 114.866 115.700 0.066 0.000 2.600 64 S HA 0.506 4.976 4.470 0.000 0.000 0.265 64 S C 1.346 175.832 174.600 -0.190 0.000 1.325 64 S CA 0.895 59.079 58.200 -0.027 0.000 1.002 64 S CB 1.139 64.308 63.200 -0.051 0.000 0.921 64 S HN 1.927 nan 8.310 nan 0.000 0.554 65 G N 0.646 109.315 108.800 -0.219 0.000 2.184 65 G HA2 -0.142 3.818 3.960 0.000 0.000 0.206 65 G HA3 -0.142 3.818 3.960 0.000 0.000 0.206 65 G C 0.118 174.871 174.900 -0.245 0.000 0.995 65 G CA -0.134 44.789 45.100 -0.294 0.000 0.651 65 G HN 0.740 nan 8.290 nan 0.000 0.511 66 H N 0.308 119.442 119.070 0.107 0.000 2.923 66 H HA 0.278 4.834 4.556 0.000 0.000 0.268 66 H C 0.651 175.984 175.328 0.008 0.000 1.148 66 H CA 0.008 56.089 56.048 0.054 0.000 1.146 66 H CB 0.537 30.305 29.762 0.011 0.000 1.607 66 H HN 0.491 nan 8.280 nan 0.000 0.566 67 E N 3.330 123.563 120.200 0.055 0.000 2.568 67 E HA -0.058 4.292 4.350 0.000 0.000 0.262 67 E C -1.371 175.216 176.600 -0.021 0.000 0.961 67 E CA -0.543 55.854 56.400 -0.005 0.000 0.945 67 E CB 0.802 30.487 29.700 -0.024 0.000 0.924 67 E HN 0.243 nan 8.360 nan 0.000 0.467 68 P HA -0.085 nan 4.420 nan 0.000 0.245 68 P C -0.085 177.041 177.300 -0.290 0.000 1.212 68 P CA 0.470 63.442 63.100 -0.214 0.000 0.774 68 P CB 0.328 31.821 31.700 -0.345 0.000 0.999 69 M N 0.849 120.415 119.600 -0.057 0.000 2.188 69 M HA 0.083 4.563 4.480 0.000 0.000 0.354 69 M C 0.817 177.077 176.300 -0.066 0.000 1.342 69 M CA 0.059 55.343 55.300 -0.028 0.000 1.117 69 M CB 0.467 33.029 32.600 -0.063 0.000 1.670 69 M HN -0.032 nan 8.290 nan 0.000 0.466 70 H N 2.846 122.023 119.070 0.179 0.000 2.740 70 H HA 0.094 4.650 4.556 0.000 0.000 0.265 70 H C 1.636 177.014 175.328 0.083 0.000 0.978 70 H CA 0.335 56.520 56.048 0.229 0.000 1.198 70 H CB 0.360 30.264 29.762 0.237 0.000 1.467 70 H HN 0.809 nan 8.280 nan 0.000 0.511 71 C N 0.725 120.088 119.300 0.105 0.000 2.419 71 C HA -0.043 4.417 4.460 0.000 0.000 0.281 71 C C 2.788 177.717 174.990 -0.102 0.000 1.336 71 C CA 1.215 60.254 59.018 0.035 0.000 1.770 71 C CB -1.280 26.487 27.740 0.044 0.000 1.929 71 C HN 0.637 nan 8.230 nan 0.000 0.509 72 G N -1.699 106.927 108.800 -0.290 0.000 2.776 72 G HA2 -0.081 3.879 3.960 0.000 0.000 0.209 72 G HA3 -0.081 3.879 3.960 0.000 0.000 0.209 72 G C 0.821 175.453 174.900 -0.446 0.000 1.145 72 G CA 0.268 45.113 45.100 -0.424 0.000 0.791 72 G HN 0.708 nan 8.290 nan 0.000 0.530 73 Y N -0.122 120.190 120.300 0.019 0.000 2.607 73 Y HA 0.439 4.989 4.550 0.000 0.000 0.266 73 Y C 0.635 176.532 175.900 -0.005 0.000 1.178 73 Y CA -0.913 57.190 58.100 0.005 0.000 1.226 73 Y CB 0.476 38.965 38.460 0.048 0.000 1.144 73 Y HN -0.004 nan 8.280 nan 0.000 0.528 74 I N 1.189 121.802 120.570 0.072 0.000 2.325 74 I HA 0.560 4.730 4.170 0.000 0.000 0.291 74 I C 0.661 176.788 176.117 0.017 0.000 1.019 74 I CA 0.161 61.495 61.300 0.057 0.000 1.302 74 I CB 0.772 38.806 38.000 0.057 0.000 1.401 74 I HN 0.282 nan 8.210 nan 0.000 0.485 75 G N 4.690 113.501 108.800 0.020 0.000 2.337 75 G HA2 0.035 3.995 3.960 0.000 0.000 0.298 75 G HA3 0.035 3.995 3.960 0.000 0.000 0.298 75 G C -1.486 173.412 174.900 -0.003 0.000 1.335 75 G CA -0.891 44.214 45.100 0.008 0.000 0.875 75 G HN 0.545 nan 8.290 nan 0.000 0.579 76 Q N -0.168 119.640 119.800 0.013 0.000 2.315 76 Q HA 0.389 4.729 4.340 0.000 0.000 0.289 76 Q C 1.461 177.421 176.000 -0.066 0.000 1.044 76 Q CA 1.851 57.658 55.803 0.006 0.000 0.920 76 Q CB 0.171 28.955 28.738 0.077 0.000 1.214 76 Q HN 2.456 nan 8.270 nan 0.000 0.392 77 G N 2.707 111.460 108.800 -0.078 0.000 2.162 77 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 77 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 77 G C -0.119 174.695 174.900 -0.144 0.000 0.976 77 G CA 0.712 45.729 45.100 -0.138 0.000 0.655 77 G HN 0.652 nan 8.290 nan 0.000 0.533 78 M N -1.547 117.999 119.600 -0.090 0.000 2.262 78 M HA 0.635 5.115 4.480 0.000 0.000 0.503 78 M C -0.371 175.924 176.300 -0.008 0.000 2.129 78 M CA -0.642 54.620 55.300 -0.064 0.000 0.869 78 M CB 0.335 32.893 32.600 -0.069 0.000 3.765 78 M HN -0.001 nan 8.290 nan 0.000 0.742 79 L N 1.410 122.656 121.223 0.040 0.000 2.456 79 L HA 0.161 4.501 4.340 0.000 0.000 0.272 79 L C 0.784 177.681 176.870 0.044 0.000 1.189 79 L CA -0.245 54.629 54.840 0.057 0.000 0.846 79 L CB 0.856 42.983 42.059 0.114 0.000 1.111 79 L HN 0.682 nan 8.230 nan 0.000 0.475 80 S N 0.934 116.654 115.700 0.033 0.000 2.470 80 S HA 0.180 4.651 4.470 0.000 0.000 0.225 80 S C 0.571 175.202 174.600 0.052 0.000 1.006 80 S CA 0.575 58.793 58.200 0.030 0.000 0.934 80 S CB 0.301 63.507 63.200 0.009 0.000 0.778 80 S HN 0.922 nan 8.310 nan 0.000 0.517 81 G N -0.377 108.461 108.800 0.063 0.000 2.466 81 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 81 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 81 G C -2.011 172.950 174.900 0.101 0.000 1.460 81 G CA -0.072 45.083 45.100 0.092 0.000 0.791 81 G HN 0.381 nan 8.290 nan 0.000 0.505 82 A N -1.283 121.620 122.820 0.138 0.000 2.587 82 A HA 0.707 5.028 4.320 0.000 0.000 0.293 82 A C -0.956 176.730 177.584 0.171 0.000 1.087 82 A CA -0.449 51.677 52.037 0.149 0.000 0.692 82 A CB 1.365 20.483 19.000 0.196 0.000 1.291 82 A HN 1.601 nan 8.150 nan 0.000 0.407 83 C N 3.004 122.402 119.300 0.163 0.000 2.409 83 C HA 0.543 5.003 4.460 0.000 0.000 0.297 83 C C -2.458 172.638 174.990 0.175 0.000 1.083 83 C CA -1.220 57.890 59.018 0.154 0.000 1.515 83 C CB 0.107 27.878 27.740 0.052 0.000 1.869 83 C HN 0.643 nan 8.230 nan 0.000 0.413 84 P HA 0.296 nan 4.420 nan 0.000 0.271 84 P C 0.206 177.581 177.300 0.125 0.000 1.218 84 P CA 0.883 64.081 63.100 0.163 0.000 0.780 84 P CB 1.251 33.026 31.700 0.126 0.000 0.901 85 G N 1.684 110.559 108.800 0.125 0.000 2.887 85 G HA2 0.326 4.286 3.960 0.000 0.000 0.277 85 G HA3 0.326 4.286 3.960 0.000 0.000 0.277 85 G C -0.263 174.671 174.900 0.057 0.000 1.346 85 G CA -0.481 44.672 45.100 0.088 0.000 1.058 85 G HN 0.370 nan 8.290 nan 0.000 0.535 86 E N -0.525 119.695 120.200 0.033 0.000 2.435 86 E HA 0.080 4.431 4.350 0.000 0.000 0.254 86 E C 0.660 177.252 176.600 -0.014 0.000 1.289 86 E CA -0.339 56.060 56.400 -0.002 0.000 0.983 86 E CB 0.640 30.335 29.700 -0.009 0.000 1.010 86 E HN 0.133 nan 8.360 nan 0.000 0.509 87 I N 1.911 122.431 120.570 -0.083 0.000 2.821 87 I HA -0.208 3.962 4.170 0.000 0.000 0.294 87 I C 0.587 176.672 176.117 -0.052 0.000 1.210 87 I CA 0.570 61.753 61.300 -0.194 0.000 1.430 87 I CB -0.902 36.885 38.000 -0.355 0.000 1.356 87 I HN 0.465 nan 8.210 nan 0.000 0.563 88 F N 2.908 122.814 119.950 -0.073 0.000 3.100 88 F HA -0.252 4.275 4.527 0.000 0.000 0.284 88 F C 0.679 176.425 175.800 -0.090 0.000 0.875 88 F CA 0.521 58.521 58.000 -0.001 0.000 1.039 88 F CB -2.599 36.396 39.000 -0.008 0.000 1.111 88 F HN 0.452 nan 8.300 nan 0.000 0.575 89 T N -0.987 113.650 114.554 0.138 0.000 2.881 89 T HA 0.432 4.782 4.350 0.000 0.000 0.290 89 T C -0.000 174.759 174.700 0.099 0.000 1.000 89 T CA -0.351 61.782 62.100 0.054 0.000 0.978 89 T CB 2.472 71.356 68.868 0.026 0.000 0.997 89 T HN 0.184 nan 8.240 nan 0.000 0.443 90 S N 3.890 119.649 115.700 0.098 0.000 2.563 90 S HA 0.211 4.682 4.470 0.000 0.000 0.284 90 S C -2.090 172.571 174.600 0.102 0.000 1.331 90 S CA -0.997 57.296 58.200 0.155 0.000 1.047 90 S CB 0.017 63.317 63.200 0.168 0.000 0.859 90 S HN 0.445 nan 8.310 nan 0.000 0.514 91 P HA 0.134 nan 4.420 nan 0.000 0.271 91 P C -0.152 177.124 177.300 -0.040 0.000 1.218 91 P CA -0.314 62.800 63.100 0.023 0.000 0.780 91 P CB 0.066 31.767 31.700 0.001 0.000 0.901 92 T N -0.104 114.432 114.554 -0.031 0.000 2.860 92 T HA 0.170 4.521 4.350 0.000 0.000 0.299 92 T C -1.766 172.881 174.700 -0.088 0.000 1.045 92 T CA -1.456 60.617 62.100 -0.044 0.000 1.071 92 T CB -0.415 68.441 68.868 -0.020 0.000 0.985 92 T HN 0.216 nan 8.240 nan 0.000 0.537 93 P HA -0.117 nan 4.420 nan 0.000 0.218 93 P C 1.461 178.722 177.300 -0.065 0.000 1.148 93 P CA 1.061 64.100 63.100 -0.101 0.000 0.822 93 P CB -0.044 31.614 31.700 -0.071 0.000 0.784 94 D N 0.633 121.002 120.400 -0.051 0.000 2.123 94 D HA -0.213 4.427 4.640 0.000 0.000 0.196 94 D C 1.452 177.772 176.300 0.033 0.000 0.992 94 D CA 1.494 55.482 54.000 -0.020 0.000 0.833 94 D CB -0.735 40.050 40.800 -0.025 0.000 0.954 94 D HN 0.181 nan 8.370 nan 0.000 0.455 95 K N 0.252 120.658 120.400 0.011 0.000 2.026 95 K HA -0.043 4.277 4.320 0.000 0.000 0.208 95 K C 2.564 179.095 176.600 -0.115 0.000 1.048 95 K CA 1.165 57.470 56.287 0.031 0.000 0.929 95 K CB -0.090 32.436 32.500 0.044 0.000 0.713 95 K HN 0.249 nan 8.250 nan 0.000 0.439 96 I N 0.235 120.706 120.570 -0.164 0.000 2.202 96 I HA -0.255 3.915 4.170 0.000 0.000 0.242 96 I C 2.309 178.326 176.117 -0.167 0.000 1.091 96 I CA 1.144 62.295 61.300 -0.249 0.000 1.368 96 I CB -0.292 37.446 38.000 -0.437 0.000 1.058 96 I HN 0.066 nan 8.210 nan 0.000 0.410 97 F N 2.109 121.925 119.950 -0.224 0.000 2.102 97 F HA -0.232 4.295 4.527 0.000 0.000 0.298 97 F C 2.584 178.247 175.800 -0.228 0.000 1.105 97 F CA 1.682 59.572 58.000 -0.185 0.000 1.239 97 F CB -0.062 38.859 39.000 -0.132 0.000 0.991 97 F HN -0.029 nan 8.300 nan 0.000 0.474 98 E N -0.259 119.950 120.200 0.015 0.000 2.106 98 E HA -0.230 4.120 4.350 0.000 0.000 0.192 98 E C 2.454 178.635 176.600 -0.698 0.000 0.984 98 E CA 1.201 57.501 56.400 -0.166 0.000 0.806 98 E CB -1.264 28.474 29.700 0.064 0.000 0.750 98 E HN 0.553 nan 8.360 nan 0.000 0.458 99 C N 0.941 119.634 119.300 -1.012 0.000 2.429 99 C HA 0.001 4.461 4.460 0.000 0.000 0.277 99 C C 2.888 177.556 174.990 -0.537 0.000 1.262 99 C CA 1.208 59.538 59.018 -1.146 0.000 1.733 99 C CB -0.965 26.265 27.740 -0.851 0.000 2.010 99 C HN 0.464 nan 8.230 nan 0.000 0.483 100 A N 0.229 122.804 122.820 -0.407 0.000 1.933 100 A HA -0.132 4.188 4.320 0.000 0.000 0.218 100 A C 2.260 179.645 177.584 -0.332 0.000 1.175 100 A CA 1.996 53.848 52.037 -0.309 0.000 0.628 100 A CB -0.561 18.267 19.000 -0.286 0.000 0.814 100 A HN 0.606 nan 8.150 nan 0.000 0.444 101 M N -1.224 118.115 119.600 -0.435 0.000 2.175 101 M HA -0.145 4.335 4.480 0.000 0.000 0.264 101 M C 2.306 178.473 176.300 -0.222 0.000 1.063 101 M CA 1.814 56.901 55.300 -0.355 0.000 1.119 101 M CB -1.014 31.348 32.600 -0.397 0.000 1.377 101 M HN 0.574 nan 8.290 nan 0.000 0.415 102 Q N 0.849 120.509 119.800 -0.233 0.000 2.124 102 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 102 Q C 1.778 177.722 176.000 -0.093 0.000 0.977 102 Q CA 1.704 57.425 55.803 -0.136 0.000 0.850 102 Q CB -0.290 28.354 28.738 -0.157 0.000 0.901 102 Q HN 0.493 nan 8.270 nan 0.000 0.429 103 V N -1.997 117.845 119.914 -0.119 0.000 3.608 103 V HA 0.128 4.248 4.120 0.000 0.000 0.269 103 V C 0.453 176.504 176.094 -0.071 0.000 1.245 103 V CA 0.322 62.581 62.300 -0.067 0.000 1.138 103 V CB -0.439 31.350 31.823 -0.057 0.000 0.841 103 V HN 0.101 nan 8.190 nan 0.000 0.451 104 D N 2.393 122.733 120.400 -0.101 0.000 2.451 104 D HA 0.239 4.880 4.640 0.000 0.000 0.254 104 D C 1.192 177.452 176.300 -0.067 0.000 1.204 104 D CA 1.075 55.018 54.000 -0.096 0.000 0.896 104 D CB 1.178 41.902 40.800 -0.126 0.000 1.136 104 D HN 0.352 nan 8.370 nan 0.000 0.499 105 G N 2.119 110.885 108.800 -0.056 0.000 3.337 105 G HA2 0.394 4.354 3.960 0.000 0.000 0.246 105 G HA3 0.394 4.354 3.960 0.000 0.000 0.246 105 G C 1.068 175.943 174.900 -0.042 0.000 1.131 105 G CA 0.184 45.260 45.100 -0.040 0.000 0.773 105 G HN 0.873 nan 8.290 nan 0.000 0.544 106 G N 0.436 109.204 108.800 -0.054 0.000 2.195 106 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 106 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 106 G C 0.770 175.636 174.900 -0.057 0.000 0.984 106 G CA 0.384 45.452 45.100 -0.052 0.000 0.633 106 G HN 0.417 nan 8.290 nan 0.000 0.525 107 E N 0.721 120.885 120.200 -0.060 0.000 2.501 107 E HA 0.456 4.806 4.350 0.000 0.000 0.200 107 E C 1.173 177.718 176.600 -0.092 0.000 1.016 107 E CA 0.653 57.015 56.400 -0.064 0.000 0.921 107 E CB 0.517 30.191 29.700 -0.044 0.000 1.034 107 E HN 1.802 nan 8.360 nan 0.000 0.468 108 G N 0.206 108.942 108.800 -0.107 0.000 2.619 108 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 108 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 108 G C -0.798 174.045 174.900 -0.094 0.000 1.256 108 G CA -0.636 44.384 45.100 -0.133 0.000 0.826 108 G HN 0.025 nan 8.290 nan 0.000 0.619 109 V N 1.095 120.958 119.914 -0.085 0.000 2.540 109 V HA 0.725 4.845 4.120 0.000 0.000 0.302 109 V C -0.038 176.046 176.094 -0.017 0.000 1.035 109 V CA -0.841 61.425 62.300 -0.056 0.000 0.873 109 V CB 1.637 33.413 31.823 -0.078 0.000 0.992 109 V HN 1.107 nan 8.190 nan 0.000 0.428 110 L N 5.909 127.134 121.223 0.003 0.000 2.296 110 L HA 0.597 4.937 4.340 0.000 0.000 0.286 110 L C -0.689 176.210 176.870 0.048 0.000 1.023 110 L CA 0.042 54.903 54.840 0.035 0.000 0.812 110 L CB 1.129 43.203 42.059 0.023 0.000 1.223 110 L HN 0.542 nan 8.230 nan 0.000 0.421 111 L N 6.676 127.950 121.223 0.085 0.000 2.272 111 L HA 0.464 4.804 4.340 0.000 0.000 0.289 111 L C -0.363 176.512 176.870 0.009 0.000 1.032 111 L CA -0.415 54.483 54.840 0.097 0.000 0.810 111 L CB 1.261 43.450 42.059 0.218 0.000 1.205 111 L HN 0.545 nan 8.230 nan 0.000 0.422 112 I N 5.089 125.614 120.570 -0.074 0.000 2.315 112 I HA 0.359 4.530 4.170 0.000 0.000 0.291 112 I C -0.216 175.694 176.117 -0.345 0.000 1.006 112 I CA -0.205 61.015 61.300 -0.133 0.000 1.265 112 I CB 1.168 39.121 38.000 -0.078 0.000 1.387 112 I HN 0.462 nan 8.210 nan 0.000 0.475 113 I N 6.696 127.077 120.570 -0.314 0.000 2.466 113 I HA 0.329 4.499 4.170 0.000 0.000 0.289 113 I C -0.224 175.770 176.117 -0.204 0.000 1.026 113 I CA -0.911 60.097 61.300 -0.487 0.000 1.078 113 I CB 1.682 39.448 38.000 -0.389 0.000 1.249 113 I HN 0.448 nan 8.210 nan 0.000 0.429 114 K N 3.367 123.700 120.400 -0.112 0.000 2.270 114 K HA 0.134 4.455 4.320 0.000 0.000 0.276 114 K C 0.062 176.638 176.600 -0.039 0.000 1.023 114 K CA -0.530 55.770 56.287 0.021 0.000 0.955 114 K CB 0.562 33.212 32.500 0.249 0.000 0.975 114 K HN 0.359 nan 8.250 nan 0.000 0.471 115 N N 3.061 121.622 118.700 -0.231 0.000 2.549 115 N HA 0.036 4.777 4.740 0.000 0.000 0.267 115 N C -1.769 173.354 175.510 -0.645 0.000 1.182 115 N CA 0.381 53.245 53.050 -0.310 0.000 1.019 115 N CB -0.223 38.120 38.487 -0.240 0.000 1.380 115 N HN 0.345 nan 8.380 nan 0.000 0.505 116 Y N -0.055 120.281 120.300 0.060 0.000 2.534 116 Y HA 0.225 4.775 4.550 0.000 0.000 0.345 116 Y C 1.678 177.619 175.900 0.069 0.000 1.031 116 Y CA -1.005 57.146 58.100 0.086 0.000 1.022 116 Y CB 1.398 39.919 38.460 0.103 0.000 1.292 116 Y HN 0.148 nan 8.280 nan 0.000 0.459 117 T N 1.005 115.694 114.554 0.226 0.000 2.624 117 T HA -0.243 4.108 4.350 0.000 0.000 0.268 117 T C 1.976 176.756 174.700 0.132 0.000 1.041 117 T CA 2.306 64.492 62.100 0.143 0.000 1.159 117 T CB -0.566 68.392 68.868 0.150 0.000 0.863 117 T HN 1.036 nan 8.240 nan 0.000 0.434 118 G N 1.283 110.171 108.800 0.147 0.000 2.402 118 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 118 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 118 G C 1.208 176.211 174.900 0.172 0.000 1.162 118 G CA 1.171 46.343 45.100 0.121 0.000 0.777 118 G HN 0.461 nan 8.290 nan 0.000 0.539 119 D N 0.579 121.124 120.400 0.241 0.000 2.117 119 D HA -0.076 4.564 4.640 0.000 0.000 0.197 119 D C 2.487 178.970 176.300 0.305 0.000 0.987 119 D CA 0.427 54.634 54.000 0.346 0.000 0.829 119 D CB -0.037 40.944 40.800 0.302 0.000 0.961 119 D HN 0.202 nan 8.370 nan 0.000 0.460 120 I N 0.375 121.042 120.570 0.162 0.000 2.142 120 I HA -0.185 3.986 4.170 0.000 0.000 0.240 120 I C 2.333 178.490 176.117 0.066 0.000 1.078 120 I CA 0.745 62.090 61.300 0.074 0.000 1.343 120 I CB -0.794 37.203 38.000 -0.005 0.000 1.046 120 I HN 0.107 nan 8.210 nan 0.000 0.405 121 L N 1.604 122.863 121.223 0.060 0.000 1.990 121 L HA -0.238 4.102 4.340 0.000 0.000 0.213 121 L C 2.185 179.091 176.870 0.061 0.000 1.072 121 L CA 2.034 56.894 54.840 0.033 0.000 0.755 121 L CB -0.948 41.132 42.059 0.036 0.000 0.889 121 L HN 0.227 nan 8.230 nan 0.000 0.432 122 N N -1.038 117.717 118.700 0.093 0.000 2.142 122 N HA -0.143 4.597 4.740 0.000 0.000 0.186 122 N C 1.834 177.351 175.510 0.012 0.000 1.023 122 N CA 1.559 54.628 53.050 0.033 0.000 0.852 122 N CB -0.470 38.019 38.487 0.003 0.000 0.998 122 N HN 0.342 nan 8.380 nan 0.000 0.424 123 F N 1.849 121.823 119.950 0.040 0.000 2.234 123 F HA -0.004 4.523 4.527 0.000 0.000 0.299 123 F C 2.282 178.133 175.800 0.085 0.000 1.087 123 F CA 0.838 58.870 58.000 0.054 0.000 1.340 123 F CB -0.067 38.968 39.000 0.058 0.000 1.031 123 F HN 0.075 nan 8.300 nan 0.000 0.500 124 E N -0.663 119.674 120.200 0.229 0.000 2.106 124 E HA -0.149 4.201 4.350 0.000 0.000 0.192 124 E C 2.124 178.872 176.600 0.247 0.000 0.984 124 E CA 1.642 58.183 56.400 0.235 0.000 0.806 124 E CB -0.328 29.239 29.700 -0.221 0.000 0.750 124 E HN 0.291 nan 8.360 nan 0.000 0.458 125 T N 1.013 115.634 114.554 0.113 0.000 2.746 125 T HA -0.170 4.180 4.350 0.000 0.000 0.267 125 T C 1.996 176.713 174.700 0.028 0.000 1.039 125 T CA 1.298 63.435 62.100 0.062 0.000 1.142 125 T CB -0.197 68.684 68.868 0.022 0.000 0.866 125 T HN 0.244 nan 8.240 nan 0.000 0.444 126 A N 1.096 123.927 122.820 0.019 0.000 1.933 126 A HA -0.112 4.208 4.320 0.000 0.000 0.218 126 A C 2.551 180.147 177.584 0.019 0.000 1.175 126 A CA 2.019 54.072 52.037 0.026 0.000 0.628 126 A CB -1.229 17.743 19.000 -0.046 0.000 0.814 126 A HN 0.459 nan 8.150 nan 0.000 0.444 127 T N 0.200 114.744 114.554 -0.018 0.000 2.684 127 T HA -0.172 4.179 4.350 0.000 0.000 0.267 127 T C 1.754 176.154 174.700 -0.501 0.000 1.036 127 T CA 1.825 63.797 62.100 -0.213 0.000 1.148 127 T CB -0.287 68.498 68.868 -0.138 0.000 0.863 127 T HN 0.679 nan 8.240 nan 0.000 0.436 128 E N 0.616 120.543 120.200 -0.455 0.000 2.106 128 E HA -0.011 4.339 4.350 0.000 0.000 0.192 128 E C 2.299 178.837 176.600 -0.104 0.000 0.984 128 E CA 0.699 56.815 56.400 -0.474 0.000 0.806 128 E CB -0.264 29.285 29.700 -0.252 0.000 0.750 128 E HN 0.420 nan 8.360 nan 0.000 0.458 129 L N 0.773 121.992 121.223 -0.007 0.000 2.046 129 L HA -0.212 4.128 4.340 0.000 0.000 0.208 129 L C 2.490 179.534 176.870 0.290 0.000 1.077 129 L CA 0.934 55.836 54.840 0.103 0.000 0.747 129 L CB -0.446 41.638 42.059 0.041 0.000 0.896 129 L HN 0.162 nan 8.230 nan 0.000 0.432 130 L N -0.943 120.419 121.223 0.233 0.000 1.970 130 L HA -0.298 4.042 4.340 0.000 0.000 0.212 130 L C 2.696 179.598 176.870 0.053 0.000 1.071 130 L CA 1.693 56.571 54.840 0.062 0.000 0.751 130 L CB -0.801 41.197 42.059 -0.101 0.000 0.889 130 L HN 0.307 nan 8.230 nan 0.000 0.432 131 H N 0.162 119.197 119.070 -0.058 0.000 2.319 131 H HA -0.231 4.326 4.556 0.000 0.000 0.297 131 H C 1.775 177.158 175.328 0.091 0.000 1.097 131 H CA 2.192 58.273 56.048 0.055 0.000 1.285 131 H CB -0.004 29.846 29.762 0.147 0.000 1.368 131 H HN 0.253 nan 8.280 nan 0.000 0.495 132 D N -0.794 119.726 120.400 0.199 0.000 2.309 132 D HA -0.070 4.571 4.640 0.000 0.000 0.212 132 D C 1.420 177.767 176.300 0.079 0.000 0.968 132 D CA 1.128 55.214 54.000 0.143 0.000 0.882 132 D CB -0.061 40.825 40.800 0.144 0.000 0.918 132 D HN 0.333 nan 8.370 nan 0.000 0.503 133 S N -1.379 114.377 115.700 0.093 0.000 2.557 133 S HA 0.353 4.823 4.470 0.000 0.000 0.223 133 S C 1.508 176.107 174.600 -0.002 0.000 0.969 133 S CA 0.321 58.574 58.200 0.088 0.000 0.927 133 S CB 1.118 64.451 63.200 0.222 0.000 0.806 133 S HN 0.375 nan 8.310 nan 0.000 0.489 134 G N 1.082 109.845 108.800 -0.061 0.000 2.176 134 G HA2 -0.236 3.725 3.960 0.000 0.000 0.232 134 G HA3 -0.236 3.725 3.960 0.000 0.000 0.232 134 G C 0.077 174.910 174.900 -0.112 0.000 0.986 134 G CA -0.117 44.921 45.100 -0.102 0.000 0.643 134 G HN 0.401 nan 8.290 nan 0.000 0.522 135 V N 1.398 121.245 119.914 -0.111 0.000 2.488 135 V HA 0.362 4.482 4.120 0.000 0.000 0.277 135 V C 0.990 177.027 176.094 -0.096 0.000 1.046 135 V CA -0.118 62.109 62.300 -0.122 0.000 0.986 135 V CB 1.559 33.283 31.823 -0.165 0.000 0.989 135 V HN 0.403 nan 8.190 nan 0.000 0.475 136 K N 4.252 124.576 120.400 -0.126 0.000 2.378 136 K HA 0.472 4.792 4.320 0.000 0.000 0.288 136 K C -0.918 175.593 176.600 -0.150 0.000 1.057 136 K CA -0.023 56.153 56.287 -0.185 0.000 0.971 136 K CB 0.899 33.191 32.500 -0.346 0.000 0.975 136 K HN 0.514 nan 8.250 nan 0.000 0.475 137 V N 3.071 122.983 119.914 -0.004 0.000 3.049 137 V HA 0.611 4.732 4.120 0.000 0.000 0.309 137 V C -1.125 175.126 176.094 0.262 0.000 1.148 137 V CA -0.263 62.073 62.300 0.059 0.000 0.990 137 V CB 2.418 34.253 31.823 0.019 0.000 1.039 137 V HN 0.989 nan 8.190 nan 0.000 0.430 138 T N 2.292 116.984 114.554 0.231 0.000 2.731 138 T HA 0.777 5.127 4.350 0.000 0.000 0.300 138 T C -0.898 173.970 174.700 0.281 0.000 1.283 138 T CA 0.332 62.654 62.100 0.369 0.000 1.005 138 T CB 1.921 71.052 68.868 0.437 0.000 1.420 138 T HN 1.245 nan 8.240 nan 0.000 0.503 139 T N -0.828 113.930 114.554 0.340 0.000 2.906 139 T HA 0.790 5.140 4.350 0.000 0.000 0.295 139 T C -1.351 173.470 174.700 0.201 0.000 1.075 139 T CA -0.693 61.575 62.100 0.280 0.000 1.005 139 T CB 1.537 70.657 68.868 0.420 0.000 1.136 139 T HN 0.482 nan 8.240 nan 0.000 0.498 140 V N 1.717 121.698 119.914 0.112 0.000 2.525 140 V HA 0.515 4.635 4.120 0.000 0.000 0.299 140 V C -0.467 175.642 176.094 0.025 0.000 1.034 140 V CA -0.796 61.539 62.300 0.059 0.000 0.863 140 V CB 1.877 33.709 31.823 0.016 0.000 0.999 140 V HN 0.934 nan 8.190 nan 0.000 0.423 141 V N 5.876 125.811 119.914 0.035 0.000 2.439 141 V HA 0.489 4.610 4.120 0.000 0.000 0.282 141 V C -0.182 175.899 176.094 -0.023 0.000 1.039 141 V CA -0.539 61.759 62.300 -0.004 0.000 0.913 141 V CB 1.741 33.571 31.823 0.013 0.000 0.983 141 V HN 0.575 nan 8.190 nan 0.000 0.460 142 I N 5.172 125.713 120.570 -0.048 0.000 2.339 142 I HA 0.416 4.587 4.170 0.000 0.000 0.290 142 I C -0.143 175.927 176.117 -0.079 0.000 0.994 142 I CA -0.495 60.774 61.300 -0.052 0.000 1.191 142 I CB 1.413 39.389 38.000 -0.039 0.000 1.343 142 I HN 0.787 nan 8.210 nan 0.000 0.458 143 D N 4.261 124.621 120.400 -0.066 0.000 2.945 143 D HA 0.033 4.673 4.640 0.000 0.000 0.369 143 D C 0.456 176.695 176.300 -0.103 0.000 1.294 143 D CA -0.347 53.603 54.000 -0.084 0.000 0.778 143 D CB 0.108 40.902 40.800 -0.010 0.000 1.188 143 D HN 0.473 nan 8.370 nan 0.000 0.479 144 D N -1.128 119.205 120.400 -0.112 0.000 2.317 144 D HA -0.141 4.499 4.640 0.000 0.000 0.211 144 D C 0.138 176.364 176.300 -0.123 0.000 0.966 144 D CA -0.040 53.883 54.000 -0.128 0.000 0.876 144 D CB -0.048 40.688 40.800 -0.107 0.000 0.927 144 D HN 0.153 nan 8.370 nan 0.000 0.519 145 D N 1.421 121.746 120.400 -0.126 0.000 2.363 145 D HA -0.039 4.602 4.640 0.000 0.000 0.263 145 D C 1.537 177.743 176.300 -0.156 0.000 1.258 145 D CA -0.131 53.797 54.000 -0.121 0.000 0.907 145 D CB 1.351 42.088 40.800 -0.106 0.000 1.107 145 D HN 0.007 nan 8.370 nan 0.000 0.495 146 V N 2.532 122.367 119.914 -0.132 0.000 3.541 146 V HA 0.147 4.267 4.120 0.000 0.000 0.267 146 V C 1.825 177.834 176.094 -0.142 0.000 1.213 146 V CA 0.967 63.175 62.300 -0.153 0.000 1.149 146 V CB -0.302 31.470 31.823 -0.085 0.000 0.822 146 V HN 0.465 nan 8.190 nan 0.000 0.462 147 A N 1.458 124.199 122.820 -0.131 0.000 1.858 147 A HA 0.224 4.544 4.320 0.000 0.000 0.216 147 A C 1.333 178.873 177.584 -0.074 0.000 1.190 147 A CA 2.043 54.015 52.037 -0.107 0.000 0.617 147 A CB -0.524 18.389 19.000 -0.146 0.000 0.827 147 A HN 1.501 nan 8.150 nan 0.000 0.443 148 V N -2.251 117.613 119.914 -0.082 0.000 2.760 148 V HA 0.621 4.741 4.120 0.000 0.000 0.309 148 V C -0.760 175.290 176.094 -0.073 0.000 1.077 148 V CA -0.992 61.275 62.300 -0.056 0.000 0.910 148 V CB 1.735 33.542 31.823 -0.026 0.000 1.008 148 V HN 0.409 nan 8.190 nan 0.000 0.424 149 K N 3.355 123.725 120.400 -0.049 0.000 2.211 149 K HA 0.415 4.735 4.320 0.000 0.000 0.275 149 K C -0.601 175.996 176.600 -0.005 0.000 1.024 149 K CA 0.056 56.326 56.287 -0.029 0.000 0.887 149 K CB 0.709 33.216 32.500 0.011 0.000 1.084 149 K HN 0.931 nan 8.250 nan 0.000 0.463 150 D N 1.698 122.097 120.400 -0.001 0.000 2.737 150 D HA -0.159 4.481 4.640 0.000 0.000 0.243 150 D C -0.126 176.167 176.300 -0.011 0.000 1.109 150 D CA 0.912 54.912 54.000 -0.001 0.000 0.702 150 D CB -1.241 39.562 40.800 0.005 0.000 1.068 150 D HN 0.579 nan 8.370 nan 0.000 0.432 151 S N -0.913 114.784 115.700 -0.005 0.000 2.618 151 S HA 0.247 4.717 4.470 0.000 0.000 0.254 151 S C 2.098 176.669 174.600 -0.048 0.000 1.284 151 S CA -0.310 57.889 58.200 -0.003 0.000 0.975 151 S CB 0.516 63.744 63.200 0.048 0.000 1.022 151 S HN 0.321 nan 8.310 nan 0.000 0.571 152 L N -0.292 120.865 121.223 -0.110 0.000 2.079 152 L HA -0.109 4.231 4.340 0.000 0.000 0.210 152 L C 0.634 177.141 176.870 -0.605 0.000 1.081 152 L CA 1.578 56.165 54.840 -0.420 0.000 0.752 152 L CB -0.465 41.197 42.059 -0.662 0.000 0.896 152 L HN 0.689 nan 8.230 nan 0.000 0.433 153 Y N -1.801 118.549 120.300 0.084 0.000 2.696 153 Y HA 0.302 4.852 4.550 0.000 0.000 0.255 153 Y C -0.050 175.937 175.900 0.145 0.000 1.103 153 Y CA -0.524 57.634 58.100 0.097 0.000 1.126 153 Y CB 0.606 39.100 38.460 0.057 0.000 1.197 153 Y HN -0.180 nan 8.280 nan 0.000 0.574 154 T N 1.025 115.674 114.554 0.158 0.000 2.952 154 T HA 0.693 5.043 4.350 0.000 0.000 0.305 154 T C -0.601 174.106 174.700 0.012 0.000 1.064 154 T CA -0.738 61.394 62.100 0.054 0.000 1.008 154 T CB 1.756 70.602 68.868 -0.036 0.000 1.078 154 T HN 0.174 nan 8.240 nan 0.000 0.459 155 A N 2.237 125.056 122.820 -0.001 0.000 2.280 155 A HA 0.842 5.163 4.320 0.000 0.000 0.320 155 A C 1.007 178.596 177.584 0.009 0.000 1.366 155 A CA 0.447 52.486 52.037 0.003 0.000 0.938 155 A CB -0.646 18.353 19.000 -0.002 0.000 1.157 155 A HN 1.619 nan 8.150 nan 0.000 0.536 156 G N 2.349 111.170 108.800 0.035 0.000 2.516 156 G HA2 -0.124 3.837 3.960 0.000 0.000 0.220 156 G HA3 -0.124 3.837 3.960 0.000 0.000 0.220 156 G C -0.228 174.688 174.900 0.026 0.000 1.165 156 G CA -0.448 44.712 45.100 0.101 0.000 1.013 156 G HN 0.879 nan 8.290 nan 0.000 0.590 157 R N 0.586 121.086 120.500 -0.001 0.000 2.540 157 R HA 0.550 4.891 4.340 0.000 0.000 0.287 157 R C 0.443 176.637 176.300 -0.177 0.000 0.980 157 R CA -0.781 55.232 56.100 -0.145 0.000 0.966 157 R CB 1.230 31.347 30.300 -0.304 0.000 1.106 157 R HN 0.523 nan 8.270 nan 0.000 0.480 158 R N 0.220 120.599 120.500 -0.202 0.000 2.543 158 R HA 0.130 4.470 4.340 0.000 0.000 0.277 158 R C 0.434 176.568 176.300 -0.277 0.000 1.074 158 R CA -0.061 55.844 56.100 -0.325 0.000 1.076 158 R CB 0.628 30.862 30.300 -0.111 0.000 0.993 158 R HN 0.670 nan 8.270 nan 0.000 0.459 159 G N 1.550 110.112 108.800 -0.396 0.000 2.320 159 G HA2 0.435 4.395 3.960 0.000 0.000 0.300 159 G HA3 0.435 4.395 3.960 0.000 0.000 0.300 159 G C 0.099 175.009 174.900 0.017 0.000 1.126 159 G CA -0.466 44.547 45.100 -0.145 0.000 0.896 159 G HN 0.456 nan 8.290 nan 0.000 0.436 160 V N 0.443 120.345 119.914 -0.020 0.000 5.269 160 V HA 0.815 4.935 4.120 0.000 0.000 0.294 160 V C 2.045 178.124 176.094 -0.026 0.000 1.520 160 V CA 0.275 62.559 62.300 -0.026 0.000 0.796 160 V CB 0.420 32.219 31.823 -0.040 0.000 1.354 160 V HN 0.838 nan 8.190 nan 0.000 0.438 161 A N 0.178 122.988 122.820 -0.017 0.000 1.997 161 A HA -0.265 4.055 4.320 0.000 0.000 0.221 161 A C 1.845 179.428 177.584 -0.001 0.000 1.172 161 A CA 2.877 54.921 52.037 0.011 0.000 0.645 161 A CB -1.541 17.484 19.000 0.042 0.000 0.813 161 A HN 0.977 nan 8.150 nan 0.000 0.454 162 N N -0.423 118.267 118.700 -0.016 0.000 2.364 162 N HA -0.104 4.637 4.740 0.000 0.000 0.183 162 N C 1.505 177.001 175.510 -0.024 0.000 1.022 162 N CA 1.706 54.740 53.050 -0.026 0.000 0.883 162 N CB -0.504 37.955 38.487 -0.047 0.000 0.965 162 N HN 0.469 nan 8.380 nan 0.000 0.438 163 T N -0.784 113.761 114.554 -0.015 0.000 2.737 163 T HA -0.132 4.218 4.350 0.000 0.000 0.269 163 T C 1.891 176.573 174.700 -0.031 0.000 1.040 163 T CA 1.391 63.494 62.100 0.006 0.000 1.142 163 T CB -0.366 68.539 68.868 0.062 0.000 0.861 163 T HN 0.036 nan 8.240 nan 0.000 0.456 164 V N 1.374 121.237 119.914 -0.085 0.000 2.358 164 V HA -0.098 4.022 4.120 0.000 0.000 0.246 164 V C 2.488 178.481 176.094 -0.168 0.000 1.047 164 V CA 1.390 63.533 62.300 -0.262 0.000 1.035 164 V CB -0.654 31.000 31.823 -0.283 0.000 0.658 164 V HN 0.461 nan 8.190 nan 0.000 0.452 165 L N -0.732 120.473 121.223 -0.030 0.000 2.046 165 L HA -0.169 4.171 4.340 0.000 0.000 0.208 165 L C 2.398 179.319 176.870 0.086 0.000 1.077 165 L CA 1.704 56.606 54.840 0.104 0.000 0.747 165 L CB -0.546 41.537 42.059 0.040 0.000 0.896 165 L HN 0.276 nan 8.230 nan 0.000 0.432 166 I N -0.083 120.498 120.570 0.018 0.000 2.226 166 I HA -0.273 3.897 4.170 0.000 0.000 0.245 166 I C 2.461 178.578 176.117 0.001 0.000 1.100 166 I CA 1.298 62.606 61.300 0.013 0.000 1.374 166 I CB -0.253 37.744 38.000 -0.006 0.000 1.057 166 I HN 0.291 nan 8.210 nan 0.000 0.413 167 E N 0.593 120.774 120.200 -0.032 0.000 2.118 167 E HA -0.296 4.054 4.350 0.000 0.000 0.195 167 E C 2.052 178.613 176.600 -0.065 0.000 0.992 167 E CA 1.221 57.593 56.400 -0.046 0.000 0.804 167 E CB -0.044 29.612 29.700 -0.072 0.000 0.741 167 E HN 0.181 nan 8.360 nan 0.000 0.458 168 K N 1.322 121.673 120.400 -0.082 0.000 2.031 168 K HA -0.088 4.232 4.320 0.000 0.000 0.205 168 K C 1.861 178.440 176.600 -0.034 0.000 1.049 168 K CA 1.160 57.377 56.287 -0.118 0.000 0.939 168 K CB -0.381 32.027 32.500 -0.153 0.000 0.717 168 K HN 0.088 nan 8.250 nan 0.000 0.438 169 L N -0.162 121.102 121.223 0.067 0.000 2.044 169 L HA -0.084 4.256 4.340 0.000 0.000 0.205 169 L C 2.295 179.187 176.870 0.037 0.000 1.075 169 L CA 0.753 55.650 54.840 0.095 0.000 0.747 169 L CB -0.377 41.768 42.059 0.144 0.000 0.903 169 L HN -0.080 nan 8.230 nan 0.000 0.435 170 V N 0.104 120.029 119.914 0.019 0.000 2.548 170 V HA -0.136 3.984 4.120 0.000 0.000 0.249 170 V C 2.603 178.692 176.094 -0.009 0.000 1.055 170 V CA 1.734 64.037 62.300 0.005 0.000 1.065 170 V CB -1.125 30.699 31.823 0.002 0.000 0.681 170 V HN 0.557 nan 8.190 nan 0.000 0.462 171 G N 0.029 108.814 108.800 -0.025 0.000 2.440 171 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 171 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 171 G C 1.773 176.642 174.900 -0.050 0.000 1.154 171 G CA 1.136 46.210 45.100 -0.043 0.000 0.767 171 G HN 0.597 nan 8.290 nan 0.000 0.552 172 A N 1.106 123.893 122.820 -0.054 0.000 1.902 172 A HA 0.274 4.594 4.320 0.000 0.000 0.217 172 A C 2.831 180.405 177.584 -0.018 0.000 1.181 172 A CA 2.310 54.318 52.037 -0.048 0.000 0.623 172 A CB -0.808 18.174 19.000 -0.030 0.000 0.818 172 A HN 0.804 nan 8.150 nan 0.000 0.443 173 A N -0.106 122.712 122.820 -0.004 0.000 1.877 173 A HA 0.165 4.485 4.320 0.000 0.000 0.216 173 A C 2.531 180.113 177.584 -0.004 0.000 1.186 173 A CA 2.142 54.181 52.037 0.003 0.000 0.620 173 A CB -1.101 17.904 19.000 0.009 0.000 0.822 173 A HN 1.075 nan 8.150 nan 0.000 0.443 174 A N -0.120 122.695 122.820 -0.009 0.000 1.908 174 A HA -0.194 4.127 4.320 0.000 0.000 0.218 174 A C 1.971 179.548 177.584 -0.012 0.000 1.181 174 A CA 2.263 54.294 52.037 -0.010 0.000 0.627 174 A CB -0.543 18.450 19.000 -0.013 0.000 0.818 174 A HN 0.580 nan 8.150 nan 0.000 0.445 175 E N 0.165 120.355 120.200 -0.017 0.000 2.153 175 E HA -0.209 4.141 4.350 0.000 0.000 0.194 175 E C 2.062 178.656 176.600 -0.009 0.000 0.988 175 E CA 1.607 57.997 56.400 -0.016 0.000 0.811 175 E CB -0.286 29.396 29.700 -0.029 0.000 0.746 175 E HN 0.596 nan 8.360 nan 0.000 0.466 176 R N -1.068 119.428 120.500 -0.006 0.000 2.148 176 R HA -0.038 4.302 4.340 0.000 0.000 0.227 176 R C 0.998 177.298 176.300 0.001 0.000 1.103 176 R CA 1.317 57.417 56.100 0.000 0.000 0.983 176 R CB -0.058 30.244 30.300 0.004 0.000 0.874 176 R HN 0.329 nan 8.270 nan 0.000 0.451 177 G N 0.334 109.134 108.800 -0.001 0.000 2.175 177 G HA2 -0.178 3.782 3.960 0.000 0.000 0.182 177 G HA3 -0.178 3.782 3.960 0.000 0.000 0.182 177 G C -0.791 174.109 174.900 -0.000 0.000 1.003 177 G CA -0.057 45.042 45.100 -0.002 0.000 0.666 177 G HN 0.384 nan 8.290 nan 0.000 0.506 178 D N 1.555 121.956 120.400 0.001 0.000 2.419 178 D HA 0.443 5.083 4.640 0.000 0.000 0.236 178 D C 1.453 177.754 176.300 0.002 0.000 1.165 178 D CA 0.927 54.929 54.000 0.003 0.000 0.882 178 D CB 0.925 41.728 40.800 0.005 0.000 1.201 178 D HN 0.586 nan 8.370 nan 0.000 0.443 179 S N 0.846 116.550 115.700 0.006 0.000 2.617 179 S HA 0.042 4.512 4.470 0.000 0.000 0.259 179 S C 1.131 175.735 174.600 0.008 0.000 1.301 179 S CA -0.793 57.412 58.200 0.007 0.000 0.984 179 S CB 0.621 63.834 63.200 0.021 0.000 0.954 179 S HN 0.411 nan 8.310 nan 0.000 0.572 180 L N 0.663 121.887 121.223 0.001 0.000 2.042 180 L HA -0.055 4.285 4.340 0.000 0.000 0.210 180 L C 1.743 178.639 176.870 0.043 0.000 1.076 180 L CA 2.075 56.916 54.840 0.002 0.000 0.749 180 L CB -1.264 40.764 42.059 -0.052 0.000 0.893 180 L HN 0.746 nan 8.230 nan 0.000 0.432 181 D N -0.227 120.220 120.400 0.079 0.000 2.117 181 D HA -0.137 4.503 4.640 0.000 0.000 0.197 181 D C 2.215 178.528 176.300 0.023 0.000 0.987 181 D CA 1.548 55.597 54.000 0.082 0.000 0.829 181 D CB -0.232 40.626 40.800 0.097 0.000 0.961 181 D HN 0.495 nan 8.370 nan 0.000 0.460 182 A N 0.086 122.917 122.820 0.019 0.000 1.902 182 A HA -0.178 4.142 4.320 0.000 0.000 0.217 182 A C 2.494 180.078 177.584 -0.000 0.000 1.181 182 A CA 1.360 53.400 52.037 0.005 0.000 0.623 182 A CB -0.899 18.106 19.000 0.008 0.000 0.818 182 A HN 0.370 nan 8.150 nan 0.000 0.443 183 C N -1.005 118.297 119.300 0.004 0.000 2.440 183 C HA 0.123 4.583 4.460 0.000 0.000 0.278 183 C C 3.293 178.281 174.990 -0.003 0.000 1.295 183 C CA 0.600 59.619 59.018 0.001 0.000 1.738 183 C CB -1.350 26.392 27.740 0.002 0.000 1.987 183 C HN 0.699 nan 8.230 nan 0.000 0.492 184 A N 0.754 123.572 122.820 -0.002 0.000 1.858 184 A HA -0.204 4.116 4.320 0.000 0.000 0.216 184 A C 1.995 179.544 177.584 -0.057 0.000 1.190 184 A CA 1.773 53.799 52.037 -0.019 0.000 0.617 184 A CB -0.654 18.340 19.000 -0.009 0.000 0.827 184 A HN 0.646 nan 8.150 nan 0.000 0.443 185 E N -0.802 119.359 120.200 -0.065 0.000 2.118 185 E HA -0.202 4.148 4.350 0.000 0.000 0.195 185 E C 1.908 178.479 176.600 -0.049 0.000 0.992 185 E CA 1.292 57.646 56.400 -0.076 0.000 0.804 185 E CB -0.227 29.435 29.700 -0.064 0.000 0.741 185 E HN 0.535 nan 8.360 nan 0.000 0.458 186 L N 0.080 121.286 121.223 -0.028 0.000 2.056 186 L HA -0.014 4.326 4.340 0.000 0.000 0.207 186 L C 2.107 178.967 176.870 -0.016 0.000 1.078 186 L CA 2.241 57.072 54.840 -0.015 0.000 0.749 186 L CB -0.864 41.194 42.059 -0.002 0.000 0.901 186 L HN 0.094 nan 8.230 nan 0.000 0.433 187 G N -0.656 108.133 108.800 -0.018 0.000 2.418 187 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 187 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 187 G C 1.742 176.626 174.900 -0.026 0.000 1.158 187 G CA 0.772 45.862 45.100 -0.016 0.000 0.771 187 G HN 0.415 nan 8.290 nan 0.000 0.545 188 R N 0.105 120.581 120.500 -0.039 0.000 2.092 188 R HA 0.044 4.384 4.340 0.000 0.000 0.231 188 R C 2.511 178.785 176.300 -0.043 0.000 1.119 188 R CA 1.207 57.281 56.100 -0.044 0.000 0.970 188 R CB -0.230 30.026 30.300 -0.074 0.000 0.864 188 R HN 0.309 nan 8.270 nan 0.000 0.440 189 K N 1.311 121.686 120.400 -0.041 0.000 2.002 189 K HA -0.127 4.193 4.320 0.000 0.000 0.209 189 K C 2.060 178.638 176.600 -0.036 0.000 1.048 189 K CA 1.246 57.512 56.287 -0.035 0.000 0.930 189 K CB -0.085 32.399 32.500 -0.027 0.000 0.714 189 K HN 0.099 nan 8.250 nan 0.000 0.438 190 L N 1.112 122.317 121.223 -0.030 0.000 2.079 190 L HA -0.226 4.114 4.340 0.000 0.000 0.210 190 L C 2.390 179.224 176.870 -0.060 0.000 1.081 190 L CA 1.432 56.252 54.840 -0.034 0.000 0.752 190 L CB -0.710 41.339 42.059 -0.017 0.000 0.896 190 L HN 0.345 nan 8.230 nan 0.000 0.433 191 N N 0.532 119.198 118.700 -0.055 0.000 2.104 191 N HA -0.207 4.534 4.740 0.000 0.000 0.190 191 N C 1.513 176.963 175.510 -0.100 0.000 1.024 191 N CA 1.391 54.399 53.050 -0.070 0.000 0.853 191 N CB -0.113 38.347 38.487 -0.045 0.000 1.008 191 N HN 0.211 nan 8.380 nan 0.000 0.424 192 N N 0.102 118.753 118.700 -0.081 0.000 2.550 192 N HA -0.028 4.712 4.740 0.000 0.000 0.186 192 N C 0.374 175.808 175.510 -0.126 0.000 1.110 192 N CA 0.535 53.531 53.050 -0.089 0.000 0.912 192 N CB 0.161 38.612 38.487 -0.060 0.000 0.968 192 N HN 0.563 nan 8.380 nan 0.000 0.448 193 Q N -0.903 118.814 119.800 -0.139 0.000 2.171 193 Q HA 0.281 4.622 4.340 0.000 0.000 0.218 193 Q C 0.234 176.123 176.000 -0.185 0.000 0.822 193 Q CA -0.270 55.478 55.803 -0.092 0.000 0.987 193 Q CB 1.432 30.157 28.738 -0.022 0.000 1.144 193 Q HN 0.080 nan 8.270 nan 0.000 0.494 194 G N 0.173 108.749 108.800 -0.372 0.000 2.461 194 G HA2 0.531 4.492 3.960 0.000 0.000 0.323 194 G HA3 0.531 4.492 3.960 0.000 0.000 0.323 194 G C -1.183 173.417 174.900 -0.501 0.000 1.229 194 G CA -0.258 44.681 45.100 -0.270 0.000 0.941 194 G HN 0.150 nan 8.290 nan 0.000 0.477 195 H N 0.700 119.742 119.070 -0.046 0.000 2.759 195 H HA 0.574 5.130 4.556 0.000 0.000 0.354 195 H C -0.886 174.408 175.328 -0.056 0.000 1.074 195 H CA -0.574 55.437 56.048 -0.061 0.000 1.226 195 H CB 2.380 32.099 29.762 -0.072 0.000 1.648 195 H HN 0.432 nan 8.280 nan 0.000 0.529 196 S N 2.369 118.086 115.700 0.028 0.000 2.570 196 S HA 0.641 5.111 4.470 0.000 0.000 0.286 196 S C -0.579 173.993 174.600 -0.046 0.000 1.099 196 S CA -0.697 57.501 58.200 -0.003 0.000 0.913 196 S CB 2.338 65.524 63.200 -0.023 0.000 1.085 196 S HN 0.584 nan 8.310 nan 0.000 0.480 197 I N 0.733 121.267 120.570 -0.061 0.000 2.841 197 I HA 0.718 4.889 4.170 0.000 0.000 0.298 197 I C -0.783 175.231 176.117 -0.171 0.000 1.304 197 I CA -0.280 60.932 61.300 -0.147 0.000 1.019 197 I CB 1.948 39.829 38.000 -0.199 0.000 1.282 197 I HN 0.807 nan 8.210 nan 0.000 0.432 198 G N 5.768 114.422 108.800 -0.245 0.000 2.574 198 G HA2 0.745 4.705 3.960 0.000 0.000 0.299 198 G HA3 0.745 4.705 3.960 0.000 0.000 0.299 198 G C -1.632 173.055 174.900 -0.355 0.000 1.298 198 G CA -0.642 44.304 45.100 -0.258 0.000 0.952 198 G HN 0.739 nan 8.290 nan 0.000 0.477 199 I N -1.678 118.653 120.570 -0.399 0.000 2.828 199 I HA 0.936 5.106 4.170 0.000 0.000 0.302 199 I C -0.233 175.749 176.117 -0.224 0.000 1.101 199 I CA -1.428 59.685 61.300 -0.312 0.000 1.031 199 I CB 2.437 40.257 38.000 -0.299 0.000 1.231 199 I HN 0.773 nan 8.210 nan 0.000 0.427 200 A N 5.047 127.806 122.820 -0.102 0.000 2.371 200 A HA 0.780 5.100 4.320 0.000 0.000 0.311 200 A C -0.046 177.525 177.584 -0.022 0.000 1.068 200 A CA -0.624 51.381 52.037 -0.053 0.000 0.744 200 A CB 1.395 20.382 19.000 -0.022 0.000 1.239 200 A HN 0.943 nan 8.150 nan 0.000 0.435 201 L N 1.461 122.665 121.223 -0.032 0.000 2.463 201 L HA 0.367 4.707 4.340 0.000 0.000 0.219 201 L C 1.103 177.958 176.870 -0.025 0.000 1.088 201 L CA 0.787 55.597 54.840 -0.049 0.000 0.849 201 L CB 0.503 42.485 42.059 -0.128 0.000 1.012 201 L HN 0.834 nan 8.230 nan 0.000 0.468 202 G N -0.609 108.185 108.800 -0.010 0.000 2.755 202 G HA2 0.593 4.553 3.960 0.000 0.000 0.297 202 G HA3 0.593 4.553 3.960 0.000 0.000 0.297 202 G C -1.119 173.793 174.900 0.019 0.000 1.441 202 G CA -0.047 45.056 45.100 0.004 0.000 0.964 202 G HN 0.014 nan 8.290 nan 0.000 0.540 203 A N -0.235 122.603 122.820 0.030 0.000 2.346 203 A HA 0.613 4.934 4.320 0.000 0.000 0.255 203 A C 1.245 178.860 177.584 0.051 0.000 1.113 203 A CA 0.376 52.443 52.037 0.049 0.000 0.798 203 A CB -0.424 18.611 19.000 0.057 0.000 1.073 203 A HN 1.795 nan 8.150 nan 0.000 0.502 219 A N 0.320 123.158 122.820 0.029 0.000 2.524 219 A HA 0.836 5.156 4.320 0.000 0.000 0.289 219 A C -1.866 175.735 177.584 0.028 0.000 1.248 219 A CA -0.566 51.489 52.037 0.030 0.000 0.712 219 A CB 1.453 20.474 19.000 0.036 0.000 1.312 219 A HN 0.615 nan 8.150 nan 0.000 0.441 220 D N 2.134 122.552 120.400 0.031 0.000 2.347 220 D HA 0.336 4.976 4.640 0.000 0.000 0.235 220 D C -0.514 175.814 176.300 0.047 0.000 1.149 220 D CA 0.313 54.332 54.000 0.032 0.000 0.850 220 D CB 0.422 41.239 40.800 0.029 0.000 1.061 220 D HN 0.429 nan 8.370 nan 0.000 0.487 221 N N 1.668 120.397 118.700 0.049 0.000 2.735 221 N HA -0.225 4.515 4.740 0.000 0.000 0.248 221 N C -0.240 175.347 175.510 0.128 0.000 1.083 221 N CA 0.885 53.989 53.050 0.089 0.000 0.703 221 N CB -0.759 37.794 38.487 0.110 0.000 1.005 221 N HN 0.630 nan 8.380 nan 0.000 0.550 222 E N -0.229 120.027 120.200 0.094 0.000 2.263 222 E HA 0.642 4.992 4.350 0.000 0.000 0.264 222 E C 0.118 176.782 176.600 0.107 0.000 0.923 222 E CA -0.765 55.699 56.400 0.105 0.000 0.802 222 E CB 1.441 31.184 29.700 0.072 0.000 1.228 222 E HN 0.305 nan 8.360 nan 0.000 0.417 223 M N 0.501 120.182 119.600 0.134 0.000 2.518 223 M HA 0.543 5.023 4.480 0.000 0.000 0.300 223 M C -1.010 175.366 176.300 0.126 0.000 1.175 223 M CA -0.938 54.441 55.300 0.131 0.000 0.890 223 M CB 2.166 34.890 32.600 0.207 0.000 1.710 223 M HN 0.162 nan 8.290 nan 0.000 0.453 224 E N 2.236 122.490 120.200 0.091 0.000 2.052 224 E HA 0.301 4.651 4.350 0.000 0.000 0.283 224 E C -2.010 174.650 176.600 0.101 0.000 1.071 224 E CA -0.195 56.256 56.400 0.085 0.000 0.851 224 E CB 0.402 30.127 29.700 0.041 0.000 1.066 224 E HN 0.547 nan 8.360 nan 0.000 0.396 225 F N 4.341 124.288 119.950 -0.005 0.000 2.421 225 F HA 0.452 4.979 4.527 0.000 0.000 0.358 225 F C 1.185 176.972 175.800 -0.023 0.000 1.115 225 F CA 0.553 58.544 58.000 -0.016 0.000 1.160 225 F CB 0.704 39.703 39.000 -0.002 0.000 1.123 225 F HN 0.622 nan 8.300 nan 0.000 0.508 226 G N 4.211 112.681 108.800 -0.551 0.000 2.165 226 G HA2 -0.193 3.767 3.960 0.000 0.000 0.226 226 G HA3 -0.193 3.767 3.960 0.000 0.000 0.226 226 G C -0.283 174.511 174.900 -0.177 0.000 1.035 226 G CA -0.092 44.779 45.100 -0.383 0.000 0.744 226 G HN 0.854 nan 8.290 nan 0.000 0.501 227 V N 0.247 120.068 119.914 -0.154 0.000 2.963 227 V HA 0.609 4.729 4.120 0.000 0.000 0.306 227 V C 1.327 177.380 176.094 -0.068 0.000 1.077 227 V CA 0.956 63.210 62.300 -0.077 0.000 1.124 227 V CB 1.337 33.123 31.823 -0.063 0.000 0.987 227 V HN 1.138 nan 8.190 nan 0.000 0.487 228 G N 4.035 112.820 108.800 -0.024 0.000 2.412 228 G HA2 0.432 4.392 3.960 0.000 0.000 0.318 228 G HA3 0.432 4.392 3.960 0.000 0.000 0.318 228 G C 0.650 175.497 174.900 -0.090 0.000 1.146 228 G CA -0.196 44.898 45.100 -0.010 0.000 0.882 228 G HN 1.141 nan 8.290 nan 0.000 0.501 229 I N -1.542 118.909 120.570 -0.199 0.000 3.176 229 I HA 0.046 4.216 4.170 0.000 0.000 0.275 229 I C 1.073 176.840 176.117 -0.583 0.000 1.298 229 I CA 0.730 61.830 61.300 -0.334 0.000 1.445 229 I CB -0.226 37.515 38.000 -0.431 0.000 1.075 229 I HN 0.463 nan 8.210 nan 0.000 0.482 230 H N 1.312 120.098 119.070 -0.472 0.000 2.520 230 H HA 0.415 4.971 4.556 0.000 0.000 0.284 230 H C 1.537 176.641 175.328 -0.374 0.000 1.037 230 H CA 0.458 55.951 56.048 -0.925 0.000 1.168 230 H CB 0.701 29.990 29.762 -0.789 0.000 1.497 230 H HN 0.508 nan 8.280 nan 0.000 0.547 231 G N 0.839 109.596 108.800 -0.072 0.000 2.157 231 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 231 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 231 G C -0.075 174.880 174.900 0.091 0.000 0.979 231 G CA -0.158 44.973 45.100 0.052 0.000 0.650 231 G HN 0.396 nan 8.290 nan 0.000 0.529 232 E N 1.326 121.597 120.200 0.119 0.000 2.437 232 E HA 0.383 4.733 4.350 0.000 0.000 0.263 232 E C -1.862 174.781 176.600 0.072 0.000 1.030 232 E CA -0.693 55.789 56.400 0.136 0.000 0.934 232 E CB 0.383 30.189 29.700 0.176 0.000 0.943 232 E HN 0.272 nan 8.360 nan 0.000 0.444 233 P HA 0.033 nan 4.420 nan 0.000 0.268 233 P C 0.022 177.338 177.300 0.027 0.000 1.208 233 P CA 0.172 63.295 63.100 0.039 0.000 0.777 233 P CB 0.756 32.474 31.700 0.031 0.000 0.875 234 G N 0.773 109.588 108.800 0.026 0.000 2.641 234 G HA2 0.241 4.201 3.960 0.000 0.000 0.239 234 G HA3 0.241 4.201 3.960 0.000 0.000 0.239 234 G C 0.981 175.908 174.900 0.045 0.000 1.402 234 G CA -0.660 44.449 45.100 0.015 0.000 1.046 234 G HN 0.380 nan 8.290 nan 0.000 0.565 235 I N 0.336 120.954 120.570 0.081 0.000 2.179 235 I HA 0.048 4.218 4.170 0.000 0.000 0.242 235 I C 0.693 176.875 176.117 0.109 0.000 1.088 235 I CA 1.771 63.141 61.300 0.116 0.000 1.357 235 I CB -0.182 37.953 38.000 0.225 0.000 1.051 235 I HN 0.674 nan 8.210 nan 0.000 0.409 236 D N -1.839 118.647 120.400 0.143 0.000 2.738 236 D HA 0.282 4.922 4.640 0.000 0.000 0.308 236 D C -0.646 175.722 176.300 0.113 0.000 1.311 236 D CA -0.873 53.186 54.000 0.098 0.000 0.799 236 D CB 0.759 41.598 40.800 0.066 0.000 1.332 236 D HN -0.176 nan 8.370 nan 0.000 0.441 237 R N -0.189 120.356 120.500 0.076 0.000 2.460 237 R HA 0.812 5.152 4.340 0.000 0.000 0.303 237 R C -0.156 176.179 176.300 0.059 0.000 0.968 237 R CA -0.857 55.289 56.100 0.078 0.000 0.889 237 R CB 2.004 32.339 30.300 0.058 0.000 1.123 237 R HN 0.681 nan 8.270 nan 0.000 0.455 238 R N 0.974 121.514 120.500 0.068 0.000 2.710 238 R HA 0.512 4.852 4.340 0.000 0.000 0.270 238 R C -3.147 173.190 176.300 0.063 0.000 1.021 238 R CA -2.230 53.888 56.100 0.031 0.000 0.889 238 R CB 1.245 31.523 30.300 -0.036 0.000 1.243 238 R HN 0.254 nan 8.270 nan 0.000 0.464 239 P HA 0.064 nan 4.420 nan 0.000 0.271 239 P C -1.224 176.147 177.300 0.118 0.000 1.216 239 P CA -0.193 62.955 63.100 0.081 0.000 0.776 239 P CB 0.255 31.978 31.700 0.039 0.000 0.881 240 F N 2.835 122.804 119.950 0.033 0.000 2.420 240 F HA 0.304 4.832 4.527 0.000 0.000 0.352 240 F C 1.365 177.188 175.800 0.039 0.000 1.108 240 F CA 0.494 58.523 58.000 0.049 0.000 1.162 240 F CB 1.127 40.165 39.000 0.064 0.000 1.118 240 F HN 0.261 nan 8.300 nan 0.000 0.510 241 S N 3.204 118.621 115.700 -0.471 0.000 2.591 241 S HA 0.280 4.750 4.470 0.000 0.000 0.235 241 S C 0.146 174.470 174.600 -0.459 0.000 1.074 241 S CA 0.610 58.626 58.200 -0.306 0.000 0.925 241 S CB -0.337 62.746 63.200 -0.194 0.000 0.818 241 S HN 0.893 nan 8.310 nan 0.000 0.535 242 S N -0.403 114.815 115.700 -0.804 0.000 2.611 242 S HA 0.507 4.977 4.470 0.000 0.000 0.268 242 S C 0.089 174.352 174.600 -0.561 0.000 1.156 242 S CA -0.427 57.450 58.200 -0.539 0.000 0.817 242 S CB 0.662 63.745 63.200 -0.195 0.000 1.122 242 S HN 0.189 nan 8.310 nan 0.000 0.466 243 L N 1.427 122.611 121.223 -0.066 0.000 1.994 243 L HA 0.068 4.408 4.340 0.000 0.000 0.208 243 L C 1.886 178.798 176.870 0.069 0.000 1.071 243 L CA 2.302 57.236 54.840 0.156 0.000 0.745 243 L CB -1.128 41.045 42.059 0.191 0.000 0.892 243 L HN 0.859 nan 8.230 nan 0.000 0.431 244 D N -0.718 119.689 120.400 0.011 0.000 2.123 244 D HA -0.235 4.405 4.640 0.000 0.000 0.196 244 D C 1.994 178.291 176.300 -0.005 0.000 0.992 244 D CA 1.459 55.460 54.000 0.003 0.000 0.833 244 D CB -0.327 40.462 40.800 -0.019 0.000 0.954 244 D HN 0.519 nan 8.370 nan 0.000 0.455 245 N N -0.377 118.287 118.700 -0.060 0.000 2.188 245 N HA -0.102 4.638 4.740 0.000 0.000 0.184 245 N C 1.454 176.953 175.510 -0.019 0.000 1.018 245 N CA 1.098 54.108 53.050 -0.066 0.000 0.858 245 N CB 0.244 38.650 38.487 -0.135 0.000 0.989 245 N HN 0.039 nan 8.380 nan 0.000 0.426 246 T N 0.491 115.037 114.554 -0.013 0.000 2.708 246 T HA -0.083 4.267 4.350 0.000 0.000 0.266 246 T C 2.045 176.898 174.700 0.256 0.000 1.037 246 T CA 0.874 63.062 62.100 0.146 0.000 1.146 246 T CB -0.237 68.794 68.868 0.273 0.000 0.865 246 T HN 0.013 nan 8.240 nan 0.000 0.435 247 V N 2.104 122.171 119.914 0.255 0.000 2.343 247 V HA -0.180 3.940 4.120 0.000 0.000 0.247 247 V C 2.368 178.596 176.094 0.224 0.000 1.051 247 V CA 1.706 64.167 62.300 0.268 0.000 1.036 247 V CB -0.607 31.328 31.823 0.187 0.000 0.654 247 V HN 0.421 nan 8.190 nan 0.000 0.451 248 D N -0.040 120.446 120.400 0.144 0.000 2.123 248 D HA -0.177 4.463 4.640 0.000 0.000 0.196 248 D C 2.237 178.656 176.300 0.199 0.000 0.992 248 D CA 1.438 55.523 54.000 0.143 0.000 0.833 248 D CB -0.143 40.693 40.800 0.061 0.000 0.954 248 D HN 0.582 nan 8.370 nan 0.000 0.455 249 E N -0.209 120.092 120.200 0.167 0.000 2.072 249 E HA -0.083 4.267 4.350 0.000 0.000 0.191 249 E C 2.249 179.078 176.600 0.382 0.000 0.985 249 E CA 0.642 57.140 56.400 0.163 0.000 0.801 249 E CB -0.051 29.637 29.700 -0.019 0.000 0.750 249 E HN 0.275 nan 8.360 nan 0.000 0.452 250 M N -0.105 119.749 119.600 0.424 0.000 2.132 250 M HA -0.115 4.365 4.480 0.000 0.000 0.263 250 M C 2.154 178.593 176.300 0.232 0.000 1.065 250 M CA 1.214 56.701 55.300 0.311 0.000 1.122 250 M CB -0.223 32.502 32.600 0.208 0.000 1.365 250 M HN 0.096 nan 8.290 nan 0.000 0.411 251 F N 1.621 121.638 119.950 0.112 0.000 2.134 251 F HA -0.225 4.302 4.527 0.000 0.000 0.299 251 F C 1.820 177.645 175.800 0.041 0.000 1.097 251 F CA 1.731 59.766 58.000 0.059 0.000 1.264 251 F CB -0.293 38.732 39.000 0.041 0.000 1.001 251 F HN 0.113 nan 8.300 nan 0.000 0.479 252 D N -0.434 120.032 120.400 0.109 0.000 2.144 252 D HA -0.147 4.494 4.640 0.000 0.000 0.199 252 D C 2.307 178.563 176.300 -0.073 0.000 0.984 252 D CA 1.913 55.906 54.000 -0.012 0.000 0.834 252 D CB -0.709 40.139 40.800 0.080 0.000 0.955 252 D HN 0.275 nan 8.370 nan 0.000 0.465 253 T N 1.055 115.624 114.554 0.026 0.000 2.788 253 T HA -0.069 4.281 4.350 0.000 0.000 0.268 253 T C 2.216 176.865 174.700 -0.085 0.000 1.044 253 T CA 0.520 62.635 62.100 0.025 0.000 1.139 253 T CB -0.236 68.724 68.868 0.154 0.000 0.867 253 T HN 0.131 nan 8.240 nan 0.000 0.454 254 L N 0.414 121.544 121.223 -0.155 0.000 2.046 254 L HA -0.062 4.278 4.340 0.000 0.000 0.208 254 L C 2.498 179.173 176.870 -0.325 0.000 1.077 254 L CA 1.190 55.896 54.840 -0.224 0.000 0.747 254 L CB -0.627 41.279 42.059 -0.254 0.000 0.896 254 L HN 0.257 nan 8.230 nan 0.000 0.432 255 L N -0.442 120.530 121.223 -0.417 0.000 2.093 255 L HA -0.153 4.187 4.340 0.000 0.000 0.208 255 L C 2.446 179.191 176.870 -0.208 0.000 1.085 255 L CA 1.238 55.860 54.840 -0.365 0.000 0.755 255 L CB -0.482 41.340 42.059 -0.394 0.000 0.904 255 L HN 0.299 nan 8.230 nan 0.000 0.435 256 V N -4.532 115.295 119.914 -0.146 0.000 3.174 256 V HA 0.114 4.234 4.120 0.000 0.000 0.254 256 V C 1.351 177.413 176.094 -0.053 0.000 1.120 256 V CA 0.831 63.083 62.300 -0.079 0.000 1.114 256 V CB -0.331 31.464 31.823 -0.047 0.000 0.756 256 V HN 0.294 nan 8.190 nan 0.000 0.467 257 N N 1.597 120.260 118.700 -0.062 0.000 2.270 257 N HA 0.232 4.972 4.740 0.000 0.000 0.198 257 N C 1.688 177.186 175.510 -0.020 0.000 1.117 257 N CA 0.873 53.901 53.050 -0.037 0.000 0.845 257 N CB 0.450 38.910 38.487 -0.045 0.000 0.980 257 N HN 0.580 nan 8.380 nan 0.000 0.486 258 G N -0.299 108.475 108.800 -0.044 0.000 2.418 258 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 258 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 258 G C 0.741 175.712 174.900 0.119 0.000 1.158 258 G CA 0.294 45.399 45.100 0.008 0.000 0.771 258 G HN 0.346 nan 8.290 nan 0.000 0.545 259 S N -0.086 115.664 115.700 0.084 0.000 2.525 259 S HA 0.333 4.803 4.470 0.000 0.000 0.285 259 S C -1.107 173.630 174.600 0.227 0.000 1.283 259 S CA -0.341 57.934 58.200 0.124 0.000 1.072 259 S CB 0.053 63.320 63.200 0.112 0.000 0.867 259 S HN 0.318 nan 8.310 nan 0.000 0.492 260 Y N 4.237 124.528 120.300 -0.014 0.000 2.424 260 Y HA 0.390 4.941 4.550 0.000 0.000 0.323 260 Y C -1.477 174.357 175.900 -0.110 0.000 1.174 260 Y CA -0.940 57.160 58.100 -0.000 0.000 1.060 260 Y CB 0.978 39.431 38.460 -0.013 0.000 1.314 260 Y HN 0.848 nan 8.280 nan 0.000 0.439 261 H N 5.420 124.277 119.070 -0.356 0.000 2.589 261 H HA 0.883 5.439 4.556 0.000 0.000 0.351 261 H C -0.647 174.337 175.328 -0.573 0.000 1.074 261 H CA -0.762 55.074 56.048 -0.354 0.000 1.203 261 H CB 1.378 31.044 29.762 -0.161 0.000 1.558 261 H HN 0.658 nan 8.280 nan 0.000 0.522 262 R N 1.191 121.467 120.500 -0.373 0.000 2.741 262 R HA 0.328 4.668 4.340 0.000 0.000 0.276 262 R C -1.693 174.515 176.300 -0.153 0.000 1.028 262 R CA -0.753 55.156 56.100 -0.318 0.000 0.865 262 R CB -0.120 29.868 30.300 -0.520 0.000 1.268 262 R HN 0.534 nan 8.270 nan 0.000 0.475 263 T N 1.991 116.493 114.554 -0.085 0.000 2.806 263 T HA 0.579 4.929 4.350 0.000 0.000 0.290 263 T C -0.037 174.657 174.700 -0.011 0.000 0.966 263 T CA -0.500 61.582 62.100 -0.030 0.000 1.060 263 T CB 0.565 69.423 68.868 -0.017 0.000 0.927 263 T HN 0.300 nan 8.240 nan 0.000 0.485 264 L N 3.658 124.899 121.223 0.030 0.000 2.376 264 L HA 0.488 4.828 4.340 0.000 0.000 0.275 264 L C 0.433 177.376 176.870 0.122 0.000 0.987 264 L CA -0.976 53.899 54.840 0.059 0.000 0.828 264 L CB 1.680 43.779 42.059 0.068 0.000 1.249 264 L HN 0.441 nan 8.230 nan 0.000 0.409 265 R N 3.132 123.684 120.500 0.087 0.000 2.490 265 R HA 0.518 4.858 4.340 0.000 0.000 0.280 265 R C -0.881 175.625 176.300 0.343 0.000 1.077 265 R CA -0.219 55.962 56.100 0.136 0.000 1.065 265 R CB 0.827 31.124 30.300 -0.005 0.000 1.003 265 R HN 0.431 nan 8.270 nan 0.000 0.470 266 F N -0.730 119.451 119.950 0.385 0.000 2.599 266 F HA 0.407 4.934 4.527 0.000 0.000 0.311 266 F C -1.083 175.043 175.800 0.543 0.000 1.076 266 F CA -1.747 56.533 58.000 0.467 0.000 0.937 266 F CB 1.108 40.255 39.000 0.245 0.000 1.282 266 F HN 0.526 nan 8.300 nan 0.000 0.460 267 W N 5.161 126.655 121.300 0.324 0.000 2.388 267 W HA 0.208 4.868 4.660 0.000 0.000 0.308 267 W C -0.803 175.698 176.519 -0.030 0.000 1.263 267 W CA -0.171 56.973 57.345 -0.336 0.000 1.286 267 W CB 1.064 30.218 29.460 -0.510 0.000 1.294 267 W HN 0.692 nan 8.180 nan 0.000 0.493 268 D N 6.551 126.491 120.400 -0.767 0.000 2.365 268 D HA -0.067 4.573 4.640 0.000 0.000 0.237 268 D C 0.765 176.599 176.300 -0.778 0.000 1.190 268 D CA -0.300 53.384 54.000 -0.527 0.000 0.867 268 D CB 0.460 40.934 40.800 -0.542 0.000 1.050 268 D HN 0.505 nan 8.370 nan 0.000 0.491 269 Y N 2.346 122.485 120.300 -0.268 0.000 2.509 269 Y HA -0.007 4.543 4.550 0.000 0.000 0.293 269 Y C 1.840 177.750 175.900 0.018 0.000 1.133 269 Y CA 0.557 58.634 58.100 -0.039 0.000 1.283 269 Y CB -0.326 38.286 38.460 0.253 0.000 1.001 269 Y HN 0.321 nan 8.280 nan 0.000 0.555 270 Q N 0.477 120.061 119.800 -0.360 0.000 2.096 270 Q HA -0.102 4.238 4.340 0.000 0.000 0.197 270 Q C 1.983 177.894 176.000 -0.148 0.000 0.964 270 Q CA 1.526 57.217 55.803 -0.186 0.000 0.838 270 Q CB -0.023 28.551 28.738 -0.273 0.000 0.906 270 Q HN 0.667 nan 8.270 nan 0.000 0.444 271 Q N -0.841 118.792 119.800 -0.279 0.000 2.402 271 Q HA 0.115 4.455 4.340 0.000 0.000 0.206 271 Q C 0.490 176.270 176.000 -0.367 0.000 0.919 271 Q CA 0.406 56.044 55.803 -0.275 0.000 0.923 271 Q CB 0.763 29.321 28.738 -0.299 0.000 1.048 271 Q HN 0.453 nan 8.270 nan 0.000 0.515 272 G N 2.148 110.600 108.800 -0.579 0.000 2.314 272 G HA2 -0.267 3.694 3.960 0.000 0.000 0.292 272 G HA3 -0.267 3.694 3.960 0.000 0.000 0.292 272 G C -0.087 174.069 174.900 -1.239 0.000 1.059 272 G CA 0.480 45.021 45.100 -0.931 0.000 0.982 272 G HN 0.418 nan 8.290 nan 0.000 0.505 273 S N -1.957 112.737 115.700 -1.676 0.000 2.588 273 S HA 0.679 5.149 4.470 0.000 0.000 0.269 273 S C -0.577 173.300 174.600 -1.206 0.000 1.157 273 S CA -1.196 56.261 58.200 -1.239 0.000 0.824 273 S CB 1.084 63.965 63.200 -0.531 0.000 1.126 273 S HN 0.689 nan 8.310 nan 0.000 0.464 274 W N 1.172 122.266 121.300 -0.343 0.000 2.304 274 W HA 0.543 5.203 4.660 0.000 0.000 0.313 274 W C 0.518 176.831 176.519 -0.345 0.000 1.323 274 W CA 0.166 57.400 57.345 -0.186 0.000 1.223 274 W CB 0.701 30.183 29.460 0.037 0.000 1.237 274 W HN 0.702 nan 8.180 nan 0.000 0.535 275 Q N 3.183 122.786 119.800 -0.330 0.000 2.325 275 Q HA 0.169 4.509 4.340 0.000 0.000 0.262 275 Q C -0.425 175.424 176.000 -0.251 0.000 0.968 275 Q CA -0.311 55.220 55.803 -0.453 0.000 0.877 275 Q CB 0.908 29.087 28.738 -0.932 0.000 1.253 275 Q HN 0.340 nan 8.270 nan 0.000 0.448 276 E N 3.109 123.254 120.200 -0.091 0.000 2.223 276 E HA 0.106 4.456 4.350 0.000 0.000 0.282 276 E C -0.793 175.822 176.600 0.026 0.000 1.046 276 E CA -0.039 56.353 56.400 -0.012 0.000 0.857 276 E CB 1.095 30.789 29.700 -0.010 0.000 1.055 276 E HN 0.529 nan 8.360 nan 0.000 0.409 277 E N 3.073 123.327 120.200 0.090 0.000 2.218 277 E HA 0.119 4.469 4.350 0.000 0.000 0.263 277 E C -0.978 175.665 176.600 0.070 0.000 0.879 277 E CA -0.508 55.968 56.400 0.127 0.000 0.762 277 E CB 1.339 31.201 29.700 0.270 0.000 1.166 277 E HN 0.340 nan 8.360 nan 0.000 0.415 278 Q N 2.369 122.194 119.800 0.043 0.000 2.332 278 Q HA 0.117 4.457 4.340 0.000 0.000 0.263 278 Q C -0.665 175.339 176.000 0.006 0.000 0.979 278 Q CA 0.225 56.038 55.803 0.016 0.000 0.885 278 Q CB 0.943 29.696 28.738 0.025 0.000 1.218 278 Q HN 0.344 nan 8.270 nan 0.000 0.405 279 Q N 1.426 121.203 119.800 -0.039 0.000 2.375 279 Q HA 0.466 4.806 4.340 0.000 0.000 0.271 279 Q C -1.152 174.758 176.000 -0.150 0.000 1.074 279 Q CA -0.386 55.378 55.803 -0.065 0.000 0.808 279 Q CB 2.587 31.294 28.738 -0.053 0.000 1.327 279 Q HN 0.547 nan 8.270 nan 0.000 0.441 280 T N 2.098 116.551 114.554 -0.168 0.000 2.824 280 T HA 0.496 4.846 4.350 0.000 0.000 0.282 280 T C -0.523 174.053 174.700 -0.207 0.000 0.993 280 T CA -0.733 61.171 62.100 -0.327 0.000 0.967 280 T CB 1.380 70.051 68.868 -0.329 0.000 0.960 280 T HN 0.207 nan 8.240 nan 0.000 0.441 281 K N 2.644 122.929 120.400 -0.193 0.000 2.221 281 K HA 0.490 4.810 4.320 0.000 0.000 0.258 281 K C -0.311 176.277 176.600 -0.020 0.000 0.944 281 K CA -1.125 55.137 56.287 -0.041 0.000 0.823 281 K CB 1.405 33.947 32.500 0.069 0.000 1.113 281 K HN 0.350 nan 8.250 nan 0.000 0.431 282 Q N 2.450 122.270 119.800 0.033 0.000 2.214 282 Q HA 0.368 4.708 4.340 0.000 0.000 0.251 282 Q C -2.247 173.794 176.000 0.069 0.000 0.936 282 Q CA -2.146 53.679 55.803 0.036 0.000 0.894 282 Q CB 1.095 29.846 28.738 0.023 0.000 1.252 282 Q HN 0.439 nan 8.270 nan 0.000 0.448 283 P HA 0.114 nan 4.420 nan 0.000 0.272 283 P C -0.223 176.997 177.300 -0.133 0.000 1.230 283 P CA -0.265 62.784 63.100 -0.084 0.000 0.788 283 P CB 0.761 32.415 31.700 -0.076 0.000 0.949 284 L N 1.598 122.641 121.223 -0.300 0.000 2.485 284 L HA 0.079 4.420 4.340 0.000 0.000 0.275 284 L C 1.098 177.889 176.870 -0.132 0.000 1.207 284 L CA 0.734 55.439 54.840 -0.226 0.000 0.855 284 L CB -0.242 41.623 42.059 -0.322 0.000 1.114 284 L HN 0.395 nan 8.230 nan 0.000 0.485 285 Q N 1.115 120.874 119.800 -0.068 0.000 2.421 285 Q HA 0.275 4.615 4.340 0.000 0.000 0.280 285 Q C -0.813 175.178 176.000 -0.015 0.000 1.085 285 Q CA -0.805 54.974 55.803 -0.039 0.000 0.807 285 Q CB 2.246 30.969 28.738 -0.025 0.000 1.405 285 Q HN 0.604 nan 8.270 nan 0.000 0.419 286 S N -0.073 115.625 115.700 -0.004 0.000 2.642 286 S HA 0.184 4.654 4.470 0.000 0.000 0.308 286 S C 1.070 175.672 174.600 0.003 0.000 1.255 286 S CA 1.761 59.965 58.200 0.007 0.000 1.057 286 S CB -0.385 62.819 63.200 0.008 0.000 0.785 286 S HN 0.940 nan 8.310 nan 0.000 0.500 287 G N 4.137 112.941 108.800 0.005 0.000 2.232 287 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 287 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 287 G C -0.315 174.586 174.900 0.002 0.000 0.996 287 G CA 0.061 45.163 45.100 0.003 0.000 0.626 287 G HN 0.703 nan 8.290 nan 0.000 0.509 288 D N 1.066 121.468 120.400 0.003 0.000 2.345 288 D HA 0.522 5.162 4.640 0.000 0.000 0.247 288 D C 0.861 177.162 176.300 0.002 0.000 1.108 288 D CA 0.079 54.080 54.000 0.002 0.000 0.894 288 D CB 0.661 41.461 40.800 0.000 0.000 1.203 288 D HN 0.394 nan 8.370 nan 0.000 0.430 289 R N 0.675 121.173 120.500 -0.003 0.000 2.346 289 R HA 0.572 4.912 4.340 0.000 0.000 0.311 289 R C -0.302 175.986 176.300 -0.020 0.000 0.983 289 R CA -0.869 55.225 56.100 -0.011 0.000 0.880 289 R CB 1.447 31.738 30.300 -0.014 0.000 1.100 289 R HN 0.271 nan 8.270 nan 0.000 0.453 290 V N -0.002 119.895 119.914 -0.029 0.000 3.040 290 V HA 0.630 4.750 4.120 0.000 0.000 0.312 290 V C -0.303 175.728 176.094 -0.104 0.000 1.115 290 V CA -1.116 61.157 62.300 -0.046 0.000 0.998 290 V CB 2.059 33.878 31.823 -0.007 0.000 1.042 290 V HN 0.616 nan 8.190 nan 0.000 0.433 291 I N 2.317 122.787 120.570 -0.167 0.000 2.359 291 I HA 0.741 4.912 4.170 0.000 0.000 0.294 291 I C 0.455 176.472 176.117 -0.166 0.000 0.987 291 I CA -0.548 60.574 61.300 -0.298 0.000 1.225 291 I CB 1.740 39.403 38.000 -0.562 0.000 1.366 291 I HN 0.979 nan 8.210 nan 0.000 0.466 292 A N 7.050 129.811 122.820 -0.098 0.000 2.304 292 A HA 0.711 5.031 4.320 0.000 0.000 0.323 292 A C -1.059 176.530 177.584 0.008 0.000 1.195 292 A CA -0.452 51.603 52.037 0.031 0.000 0.826 292 A CB 1.159 20.275 19.000 0.194 0.000 1.184 292 A HN 0.576 nan 8.150 nan 0.000 0.496 293 L N 3.873 125.117 121.223 0.035 0.000 2.316 293 L HA 0.615 4.955 4.340 0.000 0.000 0.280 293 L C -1.126 175.816 176.870 0.119 0.000 1.006 293 L CA -0.267 54.602 54.840 0.047 0.000 0.836 293 L CB 1.525 43.599 42.059 0.025 0.000 1.221 293 L HN 0.335 nan 8.230 nan 0.000 0.418 294 V N 6.024 126.015 119.914 0.129 0.000 2.348 294 V HA 0.405 4.525 4.120 0.000 0.000 0.270 294 V C 0.047 176.235 176.094 0.155 0.000 1.037 294 V CA -0.444 61.944 62.300 0.146 0.000 0.872 294 V CB 0.837 32.721 31.823 0.101 0.000 1.002 294 V HN 0.867 nan 8.190 nan 0.000 0.464 295 N N 4.183 123.004 118.700 0.203 0.000 2.372 295 N HA 0.192 4.932 4.740 0.000 0.000 0.285 295 N C -0.770 174.855 175.510 0.192 0.000 1.008 295 N CA -0.619 52.557 53.050 0.211 0.000 0.880 295 N CB 1.396 40.008 38.487 0.207 0.000 1.239 295 N HN 0.603 nan 8.380 nan 0.000 0.484 296 N N 4.374 123.146 118.700 0.119 0.000 2.442 296 N HA 0.065 4.805 4.740 0.000 0.000 0.265 296 N C 0.982 176.551 175.510 0.099 0.000 1.138 296 N CA -0.024 53.089 53.050 0.105 0.000 0.956 296 N CB 0.701 39.200 38.487 0.020 0.000 1.067 296 N HN 0.630 nan 8.380 nan 0.000 0.474 297 L N 2.450 123.742 121.223 0.116 0.000 2.395 297 L HA 0.160 4.500 4.340 0.000 0.000 0.218 297 L C 1.562 178.476 176.870 0.072 0.000 1.130 297 L CA 0.861 55.751 54.840 0.082 0.000 0.826 297 L CB -0.063 42.029 42.059 0.056 0.000 0.941 297 L HN 0.828 nan 8.230 nan 0.000 0.451 298 G N -1.674 107.163 108.800 0.063 0.000 4.308 298 G HA2 0.089 4.049 3.960 0.000 0.000 0.198 298 G HA3 0.089 4.049 3.960 0.000 0.000 0.198 298 G C 0.440 175.357 174.900 0.028 0.000 0.980 298 G CA 0.347 45.473 45.100 0.043 0.000 0.961 298 G HN 0.113 nan 8.290 nan 0.000 0.318 299 A N 0.992 123.833 122.820 0.034 0.000 2.616 299 A HA 0.652 4.972 4.320 0.000 0.000 0.294 299 A C 0.280 177.880 177.584 0.027 0.000 1.091 299 A CA 0.422 52.472 52.037 0.022 0.000 0.971 299 A CB 0.143 19.152 19.000 0.016 0.000 1.222 299 A HN 0.261 nan 8.150 nan 0.000 0.521 300 T N 3.339 117.919 114.554 0.043 0.000 2.771 300 T HA 0.452 4.802 4.350 0.000 0.000 0.291 300 T C -2.686 172.020 174.700 0.010 0.000 0.954 300 T CA -0.847 61.281 62.100 0.047 0.000 1.045 300 T CB 1.044 69.973 68.868 0.102 0.000 0.917 300 T HN 0.154 nan 8.240 nan 0.000 0.484 301 P HA 0.086 nan 4.420 nan 0.000 0.268 301 P C 0.905 178.192 177.300 -0.021 0.000 1.205 301 P CA -0.486 62.614 63.100 -0.001 0.000 0.771 301 P CB 0.512 32.218 31.700 0.012 0.000 0.858 302 L N 3.615 124.825 121.223 -0.022 0.000 2.127 302 L HA -0.232 4.108 4.340 0.000 0.000 0.211 302 L C 2.063 178.929 176.870 -0.007 0.000 1.089 302 L CA 2.400 57.202 54.840 -0.063 0.000 0.757 302 L CB -1.261 40.781 42.059 -0.028 0.000 0.899 302 L HN 0.416 nan 8.230 nan 0.000 0.434 303 S N -1.216 114.531 115.700 0.079 0.000 2.370 303 S HA -0.258 4.212 4.470 0.000 0.000 0.226 303 S C 1.816 176.471 174.600 0.092 0.000 1.033 303 S CA 1.490 59.775 58.200 0.142 0.000 1.011 303 S CB -0.771 62.483 63.200 0.090 0.000 0.852 303 S HN 0.663 nan 8.310 nan 0.000 0.457 304 E N 1.333 121.542 120.200 0.015 0.000 2.106 304 E HA 0.029 4.379 4.350 0.000 0.000 0.192 304 E C 2.078 178.603 176.600 -0.124 0.000 0.984 304 E CA 1.074 57.455 56.400 -0.031 0.000 0.806 304 E CB -0.384 29.294 29.700 -0.036 0.000 0.750 304 E HN 0.509 nan 8.360 nan 0.000 0.458 305 L N -0.138 120.977 121.223 -0.181 0.000 2.083 305 L HA -0.203 4.137 4.340 0.000 0.000 0.209 305 L C 2.144 178.905 176.870 -0.182 0.000 1.083 305 L CA 1.240 55.917 54.840 -0.272 0.000 0.752 305 L CB -0.500 41.381 42.059 -0.297 0.000 0.899 305 L HN 0.222 nan 8.230 nan 0.000 0.433 306 Y N 0.047 120.338 120.300 -0.017 0.000 2.242 306 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 306 Y C 2.626 178.551 175.900 0.042 0.000 1.137 306 Y CA 0.782 58.903 58.100 0.036 0.000 1.181 306 Y CB -0.488 37.987 38.460 0.026 0.000 0.989 306 Y HN 0.161 nan 8.280 nan 0.000 0.527 307 G N -0.443 108.439 108.800 0.137 0.000 2.418 307 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 307 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 307 G C 1.730 176.644 174.900 0.024 0.000 1.158 307 G CA 1.268 46.409 45.100 0.069 0.000 0.771 307 G HN 0.244 nan 8.290 nan 0.000 0.545 308 V N -0.109 119.774 119.914 -0.052 0.000 2.287 308 V HA -0.256 3.864 4.120 0.000 0.000 0.248 308 V C 2.315 178.421 176.094 0.020 0.000 1.053 308 V CA 1.995 64.243 62.300 -0.087 0.000 1.027 308 V CB -0.719 30.908 31.823 -0.327 0.000 0.646 308 V HN 0.480 nan 8.190 nan 0.000 0.447 309 Y N 1.459 121.737 120.300 -0.037 0.000 2.224 309 Y HA -0.245 4.305 4.550 0.000 0.000 0.289 309 Y C 2.464 178.371 175.900 0.011 0.000 1.146 309 Y CA 1.997 60.102 58.100 0.008 0.000 1.182 309 Y CB -0.435 38.059 38.460 0.057 0.000 0.983 309 Y HN 0.390 nan 8.280 nan 0.000 0.524 310 N N 0.119 118.843 118.700 0.040 0.000 2.084 310 N HA -0.225 4.516 4.740 0.000 0.000 0.190 310 N C 1.987 177.413 175.510 -0.141 0.000 1.030 310 N CA 1.564 54.583 53.050 -0.052 0.000 0.849 310 N CB -0.265 38.230 38.487 0.014 0.000 1.012 310 N HN 0.166 nan 8.380 nan 0.000 0.423 311 R N 0.239 120.677 120.500 -0.102 0.000 2.066 311 R HA 0.021 4.361 4.340 0.000 0.000 0.232 311 R C 2.045 178.218 176.300 -0.213 0.000 1.131 311 R CA 0.930 56.956 56.100 -0.123 0.000 0.955 311 R CB -1.166 29.098 30.300 -0.061 0.000 0.851 311 R HN 0.367 nan 8.270 nan 0.000 0.432 312 L N 0.782 121.878 121.223 -0.213 0.000 2.043 312 L HA -0.203 4.137 4.340 0.000 0.000 0.212 312 L C 2.107 178.737 176.870 -0.400 0.000 1.075 312 L CA 2.719 57.387 54.840 -0.285 0.000 0.752 312 L CB -1.185 40.781 42.059 -0.155 0.000 0.891 312 L HN 0.577 nan 8.230 nan 0.000 0.432 313 T N -5.227 109.044 114.554 -0.472 0.000 2.746 313 T HA -0.190 4.161 4.350 0.000 0.000 0.267 313 T C 1.816 176.344 174.700 -0.287 0.000 1.039 313 T CA 1.795 63.647 62.100 -0.414 0.000 1.142 313 T CB -1.208 67.398 68.868 -0.436 0.000 0.866 313 T HN 0.384 nan 8.240 nan 0.000 0.444 314 T N 1.901 116.298 114.554 -0.261 0.000 2.652 314 T HA -0.095 4.255 4.350 0.000 0.000 0.267 314 T C 2.253 176.794 174.700 -0.265 0.000 1.039 314 T CA 1.250 63.224 62.100 -0.211 0.000 1.153 314 T CB -0.237 68.529 68.868 -0.171 0.000 0.863 314 T HN 0.267 nan 8.240 nan 0.000 0.428 315 R N 0.657 120.904 120.500 -0.422 0.000 2.081 315 R HA 0.034 4.374 4.340 0.000 0.000 0.235 315 R C 2.780 178.706 176.300 -0.623 0.000 1.131 315 R CA 0.826 56.520 56.100 -0.678 0.000 0.960 315 R CB -1.608 27.938 30.300 -1.256 0.000 0.856 315 R HN 0.426 nan 8.270 nan 0.000 0.436 316 C N 0.715 119.706 119.300 -0.515 0.000 2.413 316 C HA -0.122 4.339 4.460 0.000 0.000 0.276 316 C C 2.819 177.767 174.990 -0.071 0.000 1.236 316 C CA 0.858 59.795 59.018 -0.136 0.000 1.735 316 C CB -0.852 26.841 27.740 -0.078 0.000 2.031 316 C HN 0.552 nan 8.230 nan 0.000 0.474 317 Q N 0.231 119.961 119.800 -0.118 0.000 2.096 317 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 317 Q C 2.208 178.177 176.000 -0.050 0.000 0.982 317 Q CA 1.691 57.451 55.803 -0.073 0.000 0.850 317 Q CB -0.140 28.548 28.738 -0.084 0.000 0.901 317 Q HN 0.698 nan 8.270 nan 0.000 0.422 318 Q N -0.846 118.911 119.800 -0.071 0.000 2.167 318 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 318 Q C 1.539 177.546 176.000 0.012 0.000 0.970 318 Q CA 1.148 56.929 55.803 -0.036 0.000 0.855 318 Q CB 0.048 28.755 28.738 -0.051 0.000 0.911 318 Q HN 0.410 nan 8.270 nan 0.000 0.438 319 A N -0.185 122.666 122.820 0.051 0.000 2.275 319 A HA 0.371 4.691 4.320 0.000 0.000 0.212 319 A C 1.317 178.942 177.584 0.068 0.000 1.201 319 A CA 0.565 52.666 52.037 0.108 0.000 0.843 319 A CB -0.112 19.051 19.000 0.271 0.000 0.873 319 A HN 0.402 nan 8.150 nan 0.000 0.492 320 G N -0.794 108.029 108.800 0.037 0.000 2.147 320 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 320 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 320 G C -0.081 174.834 174.900 0.025 0.000 1.005 320 G CA 0.296 45.409 45.100 0.022 0.000 0.713 320 G HN 0.441 nan 8.290 nan 0.000 0.515 321 L N 1.015 122.262 121.223 0.040 0.000 2.295 321 L HA 0.507 4.847 4.340 0.000 0.000 0.285 321 L C 0.271 177.149 176.870 0.013 0.000 1.035 321 L CA -0.554 54.309 54.840 0.038 0.000 0.806 321 L CB 1.737 43.848 42.059 0.086 0.000 1.214 321 L HN 0.082 nan 8.230 nan 0.000 0.426 322 T N 4.392 118.948 114.554 0.004 0.000 2.733 322 T HA 0.451 4.801 4.350 0.000 0.000 0.294 322 T C 0.261 174.955 174.700 -0.009 0.000 0.956 322 T CA -0.279 61.816 62.100 -0.007 0.000 0.987 322 T CB 0.547 69.411 68.868 -0.008 0.000 0.920 322 T HN 0.282 nan 8.240 nan 0.000 0.470 323 I N 3.875 124.439 120.570 -0.009 0.000 2.379 323 I HA 0.121 4.291 4.170 0.000 0.000 0.290 323 I C 1.416 177.528 176.117 -0.008 0.000 1.063 323 I CA -0.259 61.040 61.300 -0.001 0.000 1.351 323 I CB 0.866 38.886 38.000 0.033 0.000 1.410 323 I HN 0.656 nan 8.210 nan 0.000 0.505 324 E N 5.716 125.889 120.200 -0.045 0.000 2.166 324 E HA 0.133 4.484 4.350 0.000 0.000 0.192 324 E C 0.410 176.960 176.600 -0.083 0.000 0.967 324 E CA 0.651 57.017 56.400 -0.056 0.000 0.840 324 E CB 0.469 30.127 29.700 -0.069 0.000 0.795 324 E HN 0.507 nan 8.360 nan 0.000 0.470 325 R N 0.801 121.203 120.500 -0.163 0.000 2.799 325 R HA 0.408 4.748 4.340 0.000 0.000 0.270 325 R C -0.533 175.643 176.300 -0.206 0.000 1.010 325 R CA -0.725 55.248 56.100 -0.212 0.000 0.916 325 R CB 1.397 31.402 30.300 -0.492 0.000 1.228 325 R HN 0.158 nan 8.270 nan 0.000 0.469 326 N N -0.602 118.006 118.700 -0.153 0.000 2.525 326 N HA 0.607 5.347 4.740 0.000 0.000 0.270 326 N C -1.641 173.813 175.510 -0.094 0.000 1.321 326 N CA -0.858 52.105 53.050 -0.145 0.000 0.797 326 N CB 1.362 39.710 38.487 -0.232 0.000 1.529 326 N HN 0.280 nan 8.380 nan 0.000 0.491 327 L N 0.482 121.661 121.223 -0.073 0.000 2.436 327 L HA 0.652 4.992 4.340 0.000 0.000 0.268 327 L C -1.635 175.244 176.870 0.016 0.000 0.974 327 L CA -0.656 54.178 54.840 -0.010 0.000 0.826 327 L CB 1.575 43.591 42.059 -0.072 0.000 1.291 327 L HN 0.789 nan 8.230 nan 0.000 0.406 328 I N 4.164 124.788 120.570 0.089 0.000 2.497 328 I HA 0.794 4.964 4.170 0.000 0.000 0.284 328 I C 0.204 176.403 176.117 0.137 0.000 1.060 328 I CA -0.164 61.144 61.300 0.013 0.000 1.071 328 I CB 1.691 39.520 38.000 -0.285 0.000 1.216 328 I HN 0.704 nan 8.210 nan 0.000 0.442 329 G N 4.109 113.008 108.800 0.166 0.000 2.333 329 G HA2 0.509 4.470 3.960 0.000 0.000 0.288 329 G HA3 0.509 4.470 3.960 0.000 0.000 0.288 329 G C -1.878 172.870 174.900 -0.252 0.000 1.286 329 G CA -0.208 44.833 45.100 -0.099 0.000 0.865 329 G HN 0.648 nan 8.290 nan 0.000 0.506 330 A N -0.284 122.239 122.820 -0.494 0.000 2.478 330 A HA 0.719 5.039 4.320 0.000 0.000 0.327 330 A C -0.144 177.162 177.584 -0.463 0.000 1.431 330 A CA -0.320 51.527 52.037 -0.317 0.000 1.014 330 A CB -0.288 18.599 19.000 -0.189 0.000 1.143 330 A HN 0.745 nan 8.150 nan 0.000 0.532 331 Y N 0.764 121.137 120.300 0.121 0.000 2.483 331 Y HA 0.236 4.786 4.550 0.000 0.000 0.258 331 Y C 0.907 176.927 175.900 0.199 0.000 1.083 331 Y CA -0.066 58.157 58.100 0.205 0.000 1.283 331 Y CB 1.164 39.755 38.460 0.219 0.000 1.178 331 Y HN 0.643 nan 8.280 nan 0.000 0.515 332 C N 2.309 121.743 119.300 0.224 0.000 3.027 332 C HA 0.536 4.996 4.460 0.000 0.000 0.350 332 C C 0.097 175.153 174.990 0.110 0.000 1.042 332 C CA -0.393 58.711 59.018 0.142 0.000 1.350 332 C CB -1.138 26.654 27.740 0.086 0.000 1.809 332 C HN 0.442 nan 8.230 nan 0.000 0.513 333 T N 1.261 115.901 114.554 0.142 0.000 2.893 333 T HA 0.735 5.085 4.350 0.000 0.000 0.279 333 T C 0.038 174.884 174.700 0.244 0.000 0.991 333 T CA -0.530 61.653 62.100 0.138 0.000 0.950 333 T CB 1.650 70.571 68.868 0.088 0.000 1.223 333 T HN 0.953 nan 8.240 nan 0.000 0.585 334 S N 0.557 116.377 115.700 0.199 0.000 2.383 334 S HA 0.485 4.955 4.470 0.000 0.000 0.196 334 S C 0.374 175.107 174.600 0.221 0.000 1.364 334 S CA -0.758 57.611 58.200 0.281 0.000 1.212 334 S CB -1.484 61.818 63.200 0.170 0.000 1.171 334 S HN 0.849 nan 8.310 nan 0.000 0.456 335 L N 2.112 123.424 121.223 0.148 0.000 5.840 335 L HA -0.294 4.046 4.340 0.000 0.000 0.053 335 L C 0.971 177.860 176.870 0.032 0.000 2.327 335 L CA 1.821 56.674 54.840 0.022 0.000 1.715 335 L CB -0.709 41.335 42.059 -0.024 0.000 2.706 335 L HN 0.738 nan 8.230 nan 0.000 0.957 336 D N 0.273 120.686 120.400 0.022 0.000 2.491 336 D HA 0.156 4.796 4.640 0.000 0.000 0.228 336 D C 0.625 176.945 176.300 0.034 0.000 1.183 336 D CA -0.125 53.887 54.000 0.019 0.000 0.827 336 D CB 0.232 41.033 40.800 0.002 0.000 0.989 336 D HN 0.478 nan 8.370 nan 0.000 0.494 337 M N 1.309 120.943 119.600 0.056 0.000 2.252 337 M HA 0.007 4.487 4.480 0.000 0.000 0.329 337 M C -0.691 175.634 176.300 0.041 0.000 1.101 337 M CA 0.746 56.079 55.300 0.055 0.000 1.117 337 M CB 0.631 33.273 32.600 0.071 0.000 1.563 337 M HN -0.233 nan 8.290 nan 0.000 0.445 338 T N 4.595 119.166 114.554 0.029 0.000 2.738 338 T HA 0.688 5.038 4.350 0.000 0.000 0.298 338 T C 0.052 174.769 174.700 0.028 0.000 0.962 338 T CA 0.014 62.131 62.100 0.027 0.000 0.972 338 T CB 0.704 69.574 68.868 0.004 0.000 0.928 338 T HN 0.941 nan 8.240 nan 0.000 0.474 339 G N 2.517 111.358 108.800 0.069 0.000 2.317 339 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 339 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 339 G C -2.021 172.977 174.900 0.163 0.000 1.287 339 G CA -0.840 44.287 45.100 0.045 0.000 0.850 339 G HN 0.707 nan 8.290 nan 0.000 0.515 340 F N -1.240 118.727 119.950 0.028 0.000 2.773 340 F HA 0.884 5.411 4.527 0.000 0.000 0.314 340 F C -0.335 175.482 175.800 0.028 0.000 1.160 340 F CA -0.677 57.342 58.000 0.033 0.000 0.920 340 F CB 1.418 40.444 39.000 0.044 0.000 1.323 340 F HN 1.212 nan 8.300 nan 0.000 0.457 341 S N 0.728 116.574 115.700 0.242 0.000 2.632 341 S HA 0.880 5.350 4.470 0.000 0.000 0.289 341 S C -1.414 173.332 174.600 0.242 0.000 1.115 341 S CA -0.780 57.484 58.200 0.106 0.000 0.889 341 S CB 2.024 65.244 63.200 0.034 0.000 1.116 341 S HN 0.798 nan 8.310 nan 0.000 0.486 342 I N 1.385 122.055 120.570 0.166 0.000 2.436 342 I HA 0.449 4.619 4.170 0.000 0.000 0.289 342 I C -0.640 175.542 176.117 0.109 0.000 1.010 342 I CA -0.346 61.062 61.300 0.181 0.000 1.098 342 I CB 2.432 40.566 38.000 0.223 0.000 1.266 342 I HN 0.659 nan 8.210 nan 0.000 0.434 343 T N 7.053 121.667 114.554 0.101 0.000 2.824 343 T HA 0.631 4.981 4.350 0.000 0.000 0.282 343 T C -0.513 174.228 174.700 0.068 0.000 0.993 343 T CA -0.493 61.647 62.100 0.067 0.000 0.967 343 T CB 1.319 70.210 68.868 0.039 0.000 0.960 343 T HN 0.264 nan 8.240 nan 0.000 0.441 344 L N 3.882 125.152 121.223 0.078 0.000 2.356 344 L HA 0.648 4.988 4.340 0.000 0.000 0.277 344 L C -1.147 175.772 176.870 0.083 0.000 0.996 344 L CA -1.126 53.758 54.840 0.073 0.000 0.822 344 L CB 1.787 43.896 42.059 0.083 0.000 1.256 344 L HN 0.373 nan 8.230 nan 0.000 0.413 345 L N 4.356 125.588 121.223 0.015 0.000 2.343 345 L HA 0.436 4.776 4.340 0.000 0.000 0.278 345 L C -0.138 176.727 176.870 -0.008 0.000 0.996 345 L CA -0.301 54.538 54.840 -0.002 0.000 0.831 345 L CB 1.438 43.459 42.059 -0.063 0.000 1.232 345 L HN 0.477 nan 8.230 nan 0.000 0.413 346 K N 4.548 124.967 120.400 0.032 0.000 2.401 346 K HA 0.535 4.855 4.320 0.000 0.000 0.278 346 K C -0.727 175.868 176.600 -0.009 0.000 1.018 346 K CA -0.118 56.179 56.287 0.017 0.000 0.981 346 K CB 0.617 33.143 32.500 0.044 0.000 0.933 346 K HN 0.648 nan 8.250 nan 0.000 0.477 347 V N -0.005 119.898 119.914 -0.018 0.000 3.182 347 V HA 0.611 4.731 4.120 0.000 0.000 0.308 347 V C -1.353 174.737 176.094 -0.008 0.000 1.240 347 V CA -0.916 61.372 62.300 -0.018 0.000 1.063 347 V CB 1.927 33.724 31.823 -0.044 0.000 1.076 347 V HN 0.999 nan 8.190 nan 0.000 0.446 348 D N -1.326 119.075 120.400 0.002 0.000 2.714 348 D HA 0.440 5.080 4.640 0.000 0.000 0.278 348 D C 0.260 176.570 176.300 0.016 0.000 1.102 348 D CA -0.368 53.636 54.000 0.007 0.000 1.108 348 D CB 0.833 41.639 40.800 0.009 0.000 1.444 348 D HN 0.360 nan 8.370 nan 0.000 0.568 349 D N -0.458 119.952 120.400 0.018 0.000 2.133 349 D HA -0.144 4.496 4.640 0.000 0.000 0.195 349 D C 1.470 177.793 176.300 0.037 0.000 0.997 349 D CA 1.495 55.510 54.000 0.026 0.000 0.840 349 D CB -0.005 40.808 40.800 0.022 0.000 0.947 349 D HN 0.445 nan 8.370 nan 0.000 0.452 350 E N -0.235 119.985 120.200 0.033 0.000 2.077 350 E HA -0.102 4.248 4.350 0.000 0.000 0.193 350 E C 2.177 178.811 176.600 0.057 0.000 0.989 350 E CA 1.223 57.646 56.400 0.039 0.000 0.800 350 E CB -0.556 29.162 29.700 0.029 0.000 0.746 350 E HN 0.209 nan 8.360 nan 0.000 0.452 351 T N 0.750 115.337 114.554 0.055 0.000 2.821 351 T HA -0.034 4.317 4.350 0.000 0.000 0.267 351 T C 1.843 176.619 174.700 0.126 0.000 1.046 351 T CA 0.688 62.834 62.100 0.078 0.000 1.139 351 T CB -0.180 68.717 68.868 0.049 0.000 0.871 351 T HN 0.058 nan 8.240 nan 0.000 0.454 352 L N 0.737 122.019 121.223 0.099 0.000 2.141 352 L HA -0.045 4.295 4.340 0.000 0.000 0.209 352 L C 3.000 179.979 176.870 0.182 0.000 1.094 352 L CA 0.997 55.920 54.840 0.138 0.000 0.763 352 L CB -0.611 41.490 42.059 0.070 0.000 0.908 352 L HN 0.241 nan 8.230 nan 0.000 0.437 353 A N 0.155 123.049 122.820 0.124 0.000 1.933 353 A HA -0.149 4.171 4.320 0.000 0.000 0.218 353 A C 2.224 179.886 177.584 0.129 0.000 1.175 353 A CA 1.336 53.439 52.037 0.110 0.000 0.628 353 A CB -0.601 18.442 19.000 0.071 0.000 0.814 353 A HN 0.365 nan 8.150 nan 0.000 0.444 354 L N -1.856 119.449 121.223 0.137 0.000 2.141 354 L HA -0.168 4.173 4.340 0.000 0.000 0.209 354 L C 2.568 179.554 176.870 0.194 0.000 1.094 354 L CA 1.024 55.941 54.840 0.127 0.000 0.763 354 L CB -0.452 41.672 42.059 0.108 0.000 0.908 354 L HN 0.763 nan 8.230 nan 0.000 0.437 355 W N 1.714 123.066 121.300 0.086 0.000 2.355 355 W HA -0.212 4.448 4.660 0.000 0.000 0.309 355 W C 1.707 178.394 176.519 0.280 0.000 1.206 355 W CA 1.549 58.986 57.345 0.154 0.000 1.284 355 W CB 0.009 29.519 29.460 0.083 0.000 1.145 355 W HN 0.239 nan 8.180 nan 0.000 0.502 356 D N 0.834 121.394 120.400 0.268 0.000 2.312 356 D HA 0.005 4.646 4.640 0.000 0.000 0.211 356 D C 1.060 177.483 176.300 0.204 0.000 0.964 356 D CA 0.898 55.001 54.000 0.172 0.000 0.877 356 D CB -0.553 40.328 40.800 0.135 0.000 0.924 356 D HN -0.036 nan 8.370 nan 0.000 0.515 357 A N 1.755 124.653 122.820 0.130 0.000 2.507 357 A HA 0.211 4.531 4.320 0.000 0.000 0.235 357 A C -2.151 175.406 177.584 -0.045 0.000 1.070 357 A CA -0.745 51.320 52.037 0.046 0.000 0.768 357 A CB -0.287 18.713 19.000 0.000 0.000 1.011 357 A HN -0.053 nan 8.150 nan 0.000 0.502 358 P HA 0.234 nan 4.420 nan 0.000 0.267 358 P C -0.649 176.298 177.300 -0.590 0.000 1.200 358 P CA 0.229 63.139 63.100 -0.317 0.000 0.772 358 P CB 0.637 32.247 31.700 -0.150 0.000 0.855 359 V N 4.201 123.515 119.914 -1.000 0.000 2.851 359 V HA 0.391 4.512 4.120 0.000 0.000 0.307 359 V C -1.536 173.969 176.094 -0.982 0.000 1.129 359 V CA -0.456 61.297 62.300 -0.912 0.000 0.932 359 V CB 1.732 32.929 31.823 -1.043 0.000 1.024 359 V HN 0.541 nan 8.190 nan 0.000 0.426 360 H N 4.883 123.806 119.070 -0.246 0.000 2.854 360 H HA 0.562 5.119 4.556 0.000 0.000 0.275 360 H C -0.202 175.051 175.328 -0.125 0.000 1.198 360 H CA 0.172 56.125 56.048 -0.159 0.000 1.489 360 H CB 1.515 31.217 29.762 -0.101 0.000 1.519 360 H HN 0.872 nan 8.280 nan 0.000 0.503 361 T N -1.077 113.445 114.554 -0.054 0.000 2.865 361 T HA 0.305 4.655 4.350 0.000 0.000 0.294 361 T C -2.120 172.524 174.700 -0.094 0.000 1.119 361 T CA -2.142 59.920 62.100 -0.064 0.000 1.007 361 T CB 2.707 71.555 68.868 -0.035 0.000 1.225 361 T HN -0.053 nan 8.240 nan 0.000 0.515 362 P HA -0.016 nan 4.420 nan 0.000 0.216 362 P C 1.414 178.651 177.300 -0.105 0.000 1.153 362 P CA 1.665 64.588 63.100 -0.295 0.000 0.858 362 P CB -0.176 31.131 31.700 -0.654 0.000 0.789 363 A N -1.947 120.820 122.820 -0.088 0.000 2.030 363 A HA 0.173 4.493 4.320 0.000 0.000 0.215 363 A C 0.949 178.661 177.584 0.212 0.000 1.164 363 A CA 0.624 52.688 52.037 0.046 0.000 0.697 363 A CB -0.372 18.594 19.000 -0.056 0.000 0.827 363 A HN 0.114 nan 8.150 nan 0.000 0.457 364 L N 0.036 121.329 121.223 0.115 0.000 2.406 364 L HA 0.450 4.790 4.340 0.000 0.000 0.272 364 L C -1.131 175.622 176.870 -0.195 0.000 0.980 364 L CA -0.557 54.283 54.840 0.001 0.000 0.831 364 L CB 2.033 43.980 42.059 -0.187 0.000 1.253 364 L HN 0.276 nan 8.230 nan 0.000 0.406 365 N N 3.238 121.881 118.700 -0.093 0.000 2.500 365 N HA 0.634 5.374 4.740 0.000 0.000 0.291 365 N C -1.796 173.758 175.510 0.073 0.000 1.092 365 N CA -0.493 52.492 53.050 -0.108 0.000 0.890 365 N CB 1.432 39.965 38.487 0.076 0.000 1.466 365 N HN 0.472 nan 8.380 nan 0.000 0.507 366 W N 2.291 123.490 121.300 -0.167 0.000 3.213 366 W HA 0.821 5.481 4.660 0.000 0.000 0.318 366 W C -0.428 175.992 176.519 -0.165 0.000 1.248 366 W CA -1.225 56.046 57.345 -0.124 0.000 1.187 366 W CB 0.321 29.704 29.460 -0.128 0.000 1.403 366 W HN 0.463 nan 8.180 nan 0.000 0.556 367 G N 1.200 110.139 108.800 0.232 0.000 2.705 367 G HA2 0.559 4.520 3.960 0.000 0.000 0.299 367 G HA3 0.559 4.520 3.960 0.000 0.000 0.299 367 G C -0.393 174.606 174.900 0.165 0.000 1.315 367 G CA -1.286 43.916 45.100 0.171 0.000 1.045 367 G HN 0.545 nan 8.290 nan 0.000 0.517 368 K N 0.000 120.472 120.400 0.120 0.000 2.780 368 K HA 0.000 4.320 4.320 0.000 0.000 0.191 368 K CA 0.000 56.343 56.287 0.094 0.000 0.838 368 K CB 0.000 32.543 32.500 0.072 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543