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 3o8m_1_A DATA FIRST_RESID 14 DATA SEQUENCE GSMADVPANL MEQIHGLETL FTVSSEKMRS IVKHFISELD KGLSKKGGNI DATA SEQUENCE PMIPGWVVEY PTGKETGDFL ALDLGGTNLR VVLVKLGGNH DFDTTQNKYR DATA SEQUENCE LPDHLRTGTS EQLWSFIAKC LKEFVDEWYP DGVSEPLPLG FTFSYPASQK DATA SEQUENCE KINSGVLQRW TKGFDIEGVE GHDVVPMLQE QIEKLNIPIN VVALINDTTG DATA SEQUENCE TLVASLYTDP QTKMGIIIGT GVNGAYYDVV SGIEKLEGLL PEDIGPDSPM DATA SEQUENCE AINCEYGSFD NEHLVLPRTK YDVIIDEESP RPGQQAFEKM TSGYYLGEIM DATA SEQUENCE RLVLLDLYDS GFIFKDQDIS KLKEAYVMDT SYPSKIEDDP FENLEDTDDL DATA SEQUENCE FKTNLNIETT VVERKLIRKL AELVGTRAAR LTVCGVSAIC DKRGYKTAHI DATA SEQUENCE AADGSVFNRY PGYKEKAAQA LKDIYNWDVE KMEDHPIQLV AAEDGSGVGA DATA SEQUENCE AIIACLTQKR LAAGKSVGIK GE 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 14 G C 0.000 174.907 174.900 0.012 0.000 0.946 14 G CA 0.000 45.107 45.100 0.011 0.000 0.502 15 S N 0.529 116.236 115.700 0.012 0.000 2.578 15 S HA 0.696 5.165 4.470 -0.002 0.000 0.283 15 S C 0.363 174.969 174.600 0.011 0.000 1.195 15 S CA -0.371 57.836 58.200 0.011 0.000 1.050 15 S CB 0.910 64.116 63.200 0.010 0.000 1.012 15 S HN 0.294 nan 8.310 nan 0.000 0.511 16 M N 2.826 122.431 119.600 0.009 0.000 2.687 16 M HA 0.231 4.710 4.480 -0.002 0.000 0.413 16 M C 1.200 177.503 176.300 0.006 0.000 1.216 16 M CA -0.222 55.082 55.300 0.007 0.000 0.871 16 M CB -0.457 32.148 32.600 0.008 0.000 1.481 16 M HN 0.675 nan 8.290 nan 0.000 0.521 17 A N 1.386 124.210 122.820 0.006 0.000 1.978 17 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 17 A C 1.611 179.198 177.584 0.005 0.000 1.170 17 A CA 2.317 54.357 52.037 0.005 0.000 0.636 17 A CB -0.492 18.511 19.000 0.005 0.000 0.810 17 A HN 0.597 nan 8.150 nan 0.000 0.448 18 D N -0.571 119.833 120.400 0.006 0.000 2.355 18 D HA 0.049 4.688 4.640 -0.002 0.000 0.218 18 D C 0.321 176.625 176.300 0.007 0.000 1.004 18 D CA 0.189 54.194 54.000 0.007 0.000 0.880 18 D CB -0.687 40.118 40.800 0.009 0.000 0.911 18 D HN 0.162 nan 8.370 nan 0.000 0.528 19 V N 2.484 122.400 119.914 0.004 0.000 2.455 19 V HA 0.205 4.324 4.120 -0.002 0.000 0.273 19 V C -1.948 174.148 176.094 0.003 0.000 1.045 19 V CA -1.337 60.964 62.300 0.002 0.000 0.976 19 V CB 0.773 32.593 31.823 -0.004 0.000 0.993 19 V HN 0.003 nan 8.190 nan 0.000 0.475 20 P HA 0.143 nan 4.420 nan 0.000 0.269 20 P C 0.758 178.063 177.300 0.008 0.000 1.215 20 P CA -0.055 63.053 63.100 0.013 0.000 0.780 20 P CB 0.742 32.457 31.700 0.026 0.000 0.898 21 A N 2.651 125.475 122.820 0.006 0.000 1.948 21 A HA -0.300 4.019 4.320 -0.002 0.000 0.220 21 A C 2.137 179.724 177.584 0.005 0.000 1.177 21 A CA 2.370 54.406 52.037 -0.002 0.000 0.636 21 A CB -1.493 17.506 19.000 -0.003 0.000 0.815 21 A HN 0.637 nan 8.150 nan 0.000 0.449 22 N N -0.179 118.541 118.700 0.034 0.000 2.120 22 N HA -0.087 4.652 4.740 -0.002 0.000 0.188 22 N C 1.487 177.012 175.510 0.025 0.000 1.024 22 N CA 1.710 54.806 53.050 0.076 0.000 0.852 22 N CB -0.341 38.228 38.487 0.138 0.000 1.003 22 N HN 0.505 nan 8.380 nan 0.000 0.424 23 L N -0.613 120.613 121.223 0.006 0.000 2.179 23 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 23 L C 2.110 178.921 176.870 -0.098 0.000 1.096 23 L CA 0.364 55.156 54.840 -0.081 0.000 0.779 23 L CB -0.269 41.775 42.059 -0.026 0.000 0.922 23 L HN 0.221 nan 8.230 nan 0.000 0.443 24 M N -0.222 119.350 119.600 -0.047 0.000 2.149 24 M HA -0.210 4.269 4.480 -0.002 0.000 0.261 24 M C 2.047 178.334 176.300 -0.022 0.000 1.064 24 M CA 1.638 56.920 55.300 -0.029 0.000 1.102 24 M CB -0.927 31.660 32.600 -0.020 0.000 1.369 24 M HN 0.263 nan 8.290 nan 0.000 0.408 25 E N -0.364 119.809 120.200 -0.045 0.000 2.085 25 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 25 E C 2.117 178.681 176.600 -0.060 0.000 0.994 25 E CA 1.007 57.387 56.400 -0.033 0.000 0.801 25 E CB -0.043 29.635 29.700 -0.036 0.000 0.743 25 E HN 0.500 nan 8.360 nan 0.000 0.453 26 Q N 0.204 119.887 119.800 -0.194 0.000 2.119 26 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 26 Q C 2.312 178.238 176.000 -0.124 0.000 0.972 26 Q CA 0.985 56.631 55.803 -0.262 0.000 0.847 26 Q CB -0.152 28.238 28.738 -0.579 0.000 0.903 26 Q HN 0.419 nan 8.270 nan 0.000 0.433 27 I N 0.147 120.667 120.570 -0.084 0.000 2.252 27 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 27 I C 2.575 178.707 176.117 0.025 0.000 1.102 27 I CA 1.086 62.367 61.300 -0.032 0.000 1.385 27 I CB -0.441 37.545 38.000 -0.024 0.000 1.064 27 I HN 0.301 nan 8.210 nan 0.000 0.414 28 H N 1.051 120.098 119.070 -0.038 0.000 2.387 28 H HA -0.120 4.435 4.556 -0.002 0.000 0.299 28 H C 2.209 177.538 175.328 0.002 0.000 1.090 28 H CA 1.719 57.759 56.048 -0.013 0.000 1.332 28 H CB 0.035 29.786 29.762 -0.018 0.000 1.386 28 H HN 0.356 nan 8.280 nan 0.000 0.516 29 G N 0.778 109.607 108.800 0.047 0.000 2.418 29 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 29 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 29 G C 1.971 176.892 174.900 0.035 0.000 1.158 29 G CA 0.552 45.666 45.100 0.023 0.000 0.771 29 G HN 0.328 nan 8.290 nan 0.000 0.545 30 L N -0.063 121.199 121.223 0.065 0.000 2.141 30 L HA 0.001 4.340 4.340 -0.002 0.000 0.209 30 L C 2.858 179.845 176.870 0.196 0.000 1.094 30 L CA 0.912 55.862 54.840 0.184 0.000 0.763 30 L CB -0.289 41.837 42.059 0.112 0.000 0.908 30 L HN 0.284 nan 8.230 nan 0.000 0.437 31 E N -0.492 119.732 120.200 0.039 0.000 2.051 31 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 31 E C 2.095 178.688 176.600 -0.011 0.000 0.991 31 E CA 1.776 58.178 56.400 0.003 0.000 0.799 31 E CB -0.067 29.564 29.700 -0.115 0.000 0.748 31 E HN 0.436 nan 8.360 nan 0.000 0.449 32 T N 1.676 116.173 114.554 -0.095 0.000 2.684 32 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 32 T C 1.844 176.525 174.700 -0.031 0.000 1.036 32 T CA 0.913 62.964 62.100 -0.083 0.000 1.148 32 T CB -0.259 68.546 68.868 -0.104 0.000 0.863 32 T HN 0.027 nan 8.240 nan 0.000 0.436 33 L N -0.127 121.091 121.223 -0.010 0.000 2.131 33 L HA 0.105 4.444 4.340 -0.002 0.000 0.210 33 L C 1.509 178.256 176.870 -0.205 0.000 1.092 33 L CA 1.678 56.456 54.840 -0.103 0.000 0.759 33 L CB -0.460 41.549 42.059 -0.083 0.000 0.903 33 L HN 0.208 nan 8.230 nan 0.000 0.435 34 F N -1.709 118.244 119.950 0.004 0.000 2.721 34 F HA 0.184 4.710 4.527 -0.002 0.000 0.301 34 F C 1.067 176.870 175.800 0.004 0.000 1.096 34 F CA -0.214 57.793 58.000 0.013 0.000 1.308 34 F CB -0.198 38.807 39.000 0.010 0.000 1.086 34 F HN -0.224 nan 8.300 nan 0.000 0.587 35 T N 1.662 116.287 114.554 0.119 0.000 2.869 35 T HA 0.376 4.725 4.350 -0.002 0.000 0.295 35 T C -0.132 174.594 174.700 0.043 0.000 0.987 35 T CA -0.072 62.070 62.100 0.069 0.000 1.109 35 T CB 1.457 70.341 68.868 0.028 0.000 0.932 35 T HN -0.315 nan 8.240 nan 0.000 0.518 36 V N 4.217 124.159 119.914 0.046 0.000 2.378 36 V HA 0.382 4.501 4.120 -0.002 0.000 0.288 36 V C 0.563 176.668 176.094 0.018 0.000 1.016 36 V CA -0.949 61.372 62.300 0.035 0.000 0.840 36 V CB 1.420 33.278 31.823 0.058 0.000 0.994 36 V HN 1.083 nan 8.190 nan 0.000 0.431 37 S N 3.281 118.984 115.700 0.005 0.000 2.603 37 S HA 0.147 4.616 4.470 -0.002 0.000 0.268 37 S C 1.617 176.206 174.600 -0.019 0.000 1.317 37 S CA 0.173 58.369 58.200 -0.008 0.000 1.012 37 S CB 1.382 64.575 63.200 -0.012 0.000 0.926 37 S HN 1.081 nan 8.310 nan 0.000 0.539 38 S N 0.668 116.348 115.700 -0.034 0.000 2.383 38 S HA -0.228 4.241 4.470 -0.002 0.000 0.229 38 S C 1.648 176.206 174.600 -0.070 0.000 1.030 38 S CA 1.473 59.636 58.200 -0.062 0.000 1.002 38 S CB -0.897 62.258 63.200 -0.076 0.000 0.829 38 S HN 0.869 nan 8.310 nan 0.000 0.467 39 E N 1.788 121.956 120.200 -0.054 0.000 2.106 39 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 39 E C 1.998 178.576 176.600 -0.037 0.000 0.984 39 E CA 1.423 57.793 56.400 -0.051 0.000 0.806 39 E CB -0.382 29.294 29.700 -0.040 0.000 0.750 39 E HN 0.551 nan 8.360 nan 0.000 0.458 40 K N -0.095 120.293 120.400 -0.021 0.000 2.097 40 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 40 K C 1.999 178.605 176.600 0.010 0.000 1.049 40 K CA 1.657 57.943 56.287 -0.001 0.000 0.933 40 K CB -0.222 32.283 32.500 0.008 0.000 0.717 40 K HN 0.216 nan 8.250 nan 0.000 0.442 41 M N -0.214 119.383 119.600 -0.006 0.000 2.117 41 M HA -0.133 4.346 4.480 -0.002 0.000 0.262 41 M C 2.161 178.433 176.300 -0.047 0.000 1.065 41 M CA 1.638 56.934 55.300 -0.008 0.000 1.114 41 M CB -0.205 32.371 32.600 -0.040 0.000 1.361 41 M HN 0.090 nan 8.290 nan 0.000 0.408 42 R N -0.472 119.976 120.500 -0.087 0.000 2.096 42 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 42 R C 2.521 178.788 176.300 -0.055 0.000 1.127 42 R CA 1.785 57.817 56.100 -0.113 0.000 0.968 42 R CB -0.517 29.703 30.300 -0.134 0.000 0.861 42 R HN 0.361 nan 8.270 nan 0.000 0.440 43 S N 0.809 116.496 115.700 -0.021 0.000 2.383 43 S HA -0.079 4.390 4.470 -0.002 0.000 0.227 43 S C 1.991 176.632 174.600 0.069 0.000 1.026 43 S CA 0.765 58.973 58.200 0.013 0.000 0.981 43 S CB -0.113 63.090 63.200 0.005 0.000 0.818 43 S HN 0.219 nan 8.310 nan 0.000 0.472 44 I N 1.137 121.762 120.570 0.091 0.000 2.163 44 I HA -0.137 4.032 4.170 -0.002 0.000 0.243 44 I C 2.438 178.653 176.117 0.162 0.000 1.085 44 I CA 1.161 62.578 61.300 0.194 0.000 1.347 44 I CB -0.505 37.627 38.000 0.219 0.000 1.044 44 I HN 0.211 nan 8.210 nan 0.000 0.408 45 V N 1.023 120.961 119.914 0.039 0.000 2.332 45 V HA -0.347 3.772 4.120 -0.002 0.000 0.248 45 V C 2.553 178.623 176.094 -0.040 0.000 1.055 45 V CA 2.115 64.376 62.300 -0.064 0.000 1.038 45 V CB -0.666 31.065 31.823 -0.152 0.000 0.651 45 V HN 0.423 nan 8.190 nan 0.000 0.450 46 K N -0.466 119.934 120.400 -0.000 0.000 2.009 46 K HA -0.295 4.024 4.320 -0.002 0.000 0.210 46 K C 2.268 178.913 176.600 0.075 0.000 1.049 46 K CA 2.288 58.585 56.287 0.017 0.000 0.929 46 K CB -0.316 32.203 32.500 0.031 0.000 0.714 46 K HN 0.608 nan 8.250 nan 0.000 0.440 47 H N -0.661 118.440 119.070 0.052 0.000 2.423 47 H HA -0.073 4.482 4.556 -0.001 0.000 0.297 47 H C 1.660 177.067 175.328 0.132 0.000 1.075 47 H CA 1.778 57.890 56.048 0.106 0.000 1.342 47 H CB -0.259 29.597 29.762 0.156 0.000 1.395 47 H HN 0.295 nan 8.280 nan 0.000 0.530 48 F N -0.103 119.669 119.950 -0.296 0.000 2.134 48 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 48 F C 2.131 177.635 175.800 -0.493 0.000 1.097 48 F CA 0.976 58.489 58.000 -0.811 0.000 1.264 48 F CB -0.027 38.328 39.000 -1.075 0.000 1.001 48 F HN 0.143 nan 8.300 nan 0.000 0.479 49 I N -0.862 119.651 120.570 -0.095 0.000 2.179 49 I HA -0.357 3.812 4.170 -0.002 0.000 0.242 49 I C 2.673 178.736 176.117 -0.091 0.000 1.088 49 I CA 1.505 62.732 61.300 -0.122 0.000 1.357 49 I CB -0.704 37.224 38.000 -0.119 0.000 1.051 49 I HN 0.125 nan 8.210 nan 0.000 0.409 50 S N 0.409 116.055 115.700 -0.090 0.000 2.370 50 S HA -0.211 4.258 4.470 -0.002 0.000 0.226 50 S C 1.979 176.517 174.600 -0.103 0.000 1.033 50 S CA 1.494 59.645 58.200 -0.082 0.000 1.011 50 S CB -0.204 62.964 63.200 -0.053 0.000 0.852 50 S HN 0.360 nan 8.310 nan 0.000 0.457 51 E N 0.878 120.977 120.200 -0.169 0.000 2.152 51 E HA 0.001 4.350 4.350 -0.002 0.000 0.192 51 E C 2.141 178.731 176.600 -0.017 0.000 0.983 51 E CA 0.608 56.946 56.400 -0.104 0.000 0.818 51 E CB -0.374 29.267 29.700 -0.098 0.000 0.758 51 E HN 0.540 nan 8.360 nan 0.000 0.467 52 L N 1.103 122.325 121.223 -0.002 0.000 2.027 52 L HA -0.191 4.148 4.340 -0.002 0.000 0.206 52 L C 2.090 178.968 176.870 0.014 0.000 1.074 52 L CA 1.165 56.022 54.840 0.027 0.000 0.745 52 L CB -0.335 41.708 42.059 -0.027 0.000 0.898 52 L HN -0.027 nan 8.230 nan 0.000 0.433 53 D N 0.012 120.403 120.400 -0.016 0.000 2.117 53 D HA -0.194 4.445 4.640 -0.002 0.000 0.197 53 D C 2.116 178.417 176.300 0.001 0.000 0.987 53 D CA 1.090 55.085 54.000 -0.007 0.000 0.829 53 D CB -0.035 40.753 40.800 -0.021 0.000 0.961 53 D HN 0.195 nan 8.370 nan 0.000 0.460 54 K N 0.415 120.812 120.400 -0.006 0.000 2.097 54 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 54 K C 1.996 178.602 176.600 0.010 0.000 1.049 54 K CA 1.331 57.618 56.287 -0.001 0.000 0.933 54 K CB -0.219 32.275 32.500 -0.010 0.000 0.717 54 K HN 0.107 nan 8.250 nan 0.000 0.442 55 G N 0.601 109.414 108.800 0.020 0.000 2.509 55 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.218 55 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.218 55 G C 1.257 176.173 174.900 0.027 0.000 1.124 55 G CA 0.275 45.393 45.100 0.030 0.000 0.776 55 G HN 0.215 nan 8.290 nan 0.000 0.547 56 L N 1.337 122.576 121.223 0.027 0.000 2.529 56 L HA 0.158 4.497 4.340 -0.002 0.000 0.223 56 L C 1.788 178.664 176.870 0.010 0.000 1.113 56 L CA -0.032 54.820 54.840 0.019 0.000 0.861 56 L CB -0.067 42.010 42.059 0.031 0.000 1.012 56 L HN 0.268 nan 8.230 nan 0.000 0.461 57 S N -0.628 115.078 115.700 0.010 0.000 2.600 57 S HA 0.014 4.483 4.470 -0.002 0.000 0.265 57 S C 1.153 175.758 174.600 0.007 0.000 1.325 57 S CA -0.462 57.742 58.200 0.007 0.000 1.002 57 S CB 1.332 64.536 63.200 0.006 0.000 0.921 57 S HN 0.163 nan 8.310 nan 0.000 0.554 58 K N 1.128 121.532 120.400 0.007 0.000 2.032 58 K HA -0.118 4.201 4.320 -0.002 0.000 0.209 58 K C 1.757 178.362 176.600 0.007 0.000 1.048 58 K CA 1.470 57.761 56.287 0.007 0.000 0.927 58 K CB -0.264 32.240 32.500 0.007 0.000 0.712 58 K HN 0.665 nan 8.250 nan 0.000 0.441 59 K N -0.105 120.298 120.400 0.006 0.000 2.432 59 K HA 0.037 4.356 4.320 -0.002 0.000 0.196 59 K C 0.719 177.322 176.600 0.006 0.000 1.038 59 K CA 0.432 56.723 56.287 0.006 0.000 0.986 59 K CB 0.244 32.746 32.500 0.004 0.000 0.782 59 K HN 0.460 nan 8.250 nan 0.000 0.485 60 G N 0.249 109.053 108.800 0.007 0.000 2.782 60 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.228 60 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.228 60 G C -0.062 174.843 174.900 0.007 0.000 1.372 60 G CA -0.665 44.441 45.100 0.009 0.000 0.862 60 G HN 0.490 nan 8.290 nan 0.000 0.547 61 G N -1.905 106.901 108.800 0.010 0.000 2.634 61 G HA2 0.615 4.575 3.960 -0.002 0.000 0.309 61 G HA3 0.615 4.575 3.960 -0.002 0.000 0.309 61 G C 0.488 175.393 174.900 0.007 0.000 1.299 61 G CA 0.582 45.685 45.100 0.005 0.000 0.798 61 G HN 1.354 nan 8.290 nan 0.000 0.490 62 N N -1.027 117.673 118.700 -0.000 0.000 2.188 62 N HA -0.020 4.719 4.740 -0.002 0.000 0.184 62 N C 0.870 176.396 175.510 0.026 0.000 1.018 62 N CA 0.772 53.821 53.050 -0.001 0.000 0.858 62 N CB -0.182 38.287 38.487 -0.030 0.000 0.989 62 N HN 0.415 nan 8.380 nan 0.000 0.426 63 I N 1.289 121.885 120.570 0.043 0.000 2.396 63 I HA 0.120 4.289 4.170 -0.002 0.000 0.289 63 I C -1.511 174.648 176.117 0.071 0.000 1.056 63 I CA -1.618 59.732 61.300 0.083 0.000 1.365 63 I CB 1.388 39.459 38.000 0.118 0.000 1.407 63 I HN 0.043 nan 8.210 nan 0.000 0.509 64 P HA -0.101 nan 4.420 nan 0.000 0.218 64 P C 0.376 177.700 177.300 0.040 0.000 1.149 64 P CA 0.892 64.020 63.100 0.046 0.000 0.817 64 P CB 0.076 31.800 31.700 0.041 0.000 0.785 65 M N -1.663 117.972 119.600 0.059 0.000 2.787 65 M HA -0.187 4.292 4.480 -0.002 0.000 0.176 65 M C -0.569 175.727 176.300 -0.007 0.000 1.139 65 M CA 0.891 56.223 55.300 0.054 0.000 0.681 65 M CB -2.530 30.113 32.600 0.072 0.000 1.180 65 M HN 0.053 nan 8.290 nan 0.000 0.788 66 I N 2.595 123.147 120.570 -0.030 0.000 2.315 66 I HA 0.278 4.447 4.170 -0.002 0.000 0.291 66 I C -1.700 174.327 176.117 -0.149 0.000 1.006 66 I CA -1.881 59.383 61.300 -0.060 0.000 1.265 66 I CB 1.383 39.363 38.000 -0.034 0.000 1.387 66 I HN 0.130 nan 8.210 nan 0.000 0.475 67 P HA 0.035 nan 4.420 nan 0.000 0.268 67 P C 0.689 177.706 177.300 -0.472 0.000 1.204 67 P CA 0.146 62.974 63.100 -0.454 0.000 0.768 67 P CB 0.765 32.057 31.700 -0.678 0.000 0.842 68 G N 1.468 110.005 108.800 -0.439 0.000 3.277 68 G HA2 0.034 3.994 3.960 -0.002 0.000 0.243 68 G HA3 0.034 3.994 3.960 -0.002 0.000 0.243 68 G C -0.292 174.537 174.900 -0.119 0.000 1.107 68 G CA -0.368 44.594 45.100 -0.230 0.000 0.771 68 G HN 0.602 nan 8.290 nan 0.000 0.544 69 W N -1.043 120.212 121.300 -0.077 0.000 4.141 69 W HA -0.211 4.449 4.660 -0.002 0.000 0.336 69 W C -0.190 176.296 176.519 -0.054 0.000 1.258 69 W CA -0.254 57.057 57.345 -0.057 0.000 0.747 69 W CB -2.139 27.291 29.460 -0.049 0.000 2.338 69 W HN 0.054 nan 8.180 nan 0.000 1.410 70 V N 1.659 121.585 119.914 0.020 0.000 2.318 70 V HA 0.298 4.417 4.120 -0.002 0.000 0.271 70 V C 0.808 176.937 176.094 0.058 0.000 1.030 70 V CA -0.023 62.298 62.300 0.035 0.000 0.844 70 V CB 1.024 32.837 31.823 -0.016 0.000 1.015 70 V HN 0.064 nan 8.190 nan 0.000 0.460 71 V N 1.807 121.755 119.914 0.058 0.000 3.121 71 V HA 0.533 4.652 4.120 -0.002 0.000 0.344 71 V C 0.148 176.182 176.094 -0.099 0.000 1.390 71 V CA -0.007 62.295 62.300 0.004 0.000 1.177 71 V CB -0.746 31.094 31.823 0.029 0.000 1.163 71 V HN 0.954 nan 8.190 nan 0.000 0.484 72 E N -0.624 119.501 120.200 -0.125 0.000 2.416 72 E HA 0.450 4.799 4.350 -0.002 0.000 0.280 72 E C -1.956 174.434 176.600 -0.350 0.000 1.055 72 E CA -1.030 55.161 56.400 -0.348 0.000 0.825 72 E CB 1.011 30.621 29.700 -0.150 0.000 1.312 72 E HN 0.117 nan 8.360 nan 0.000 0.452 73 Y N 0.526 120.761 120.300 -0.109 0.000 2.310 73 Y HA 0.389 4.938 4.550 -0.002 0.000 0.326 73 Y C -1.936 173.978 175.900 0.023 0.000 1.151 73 Y CA -2.565 55.489 58.100 -0.075 0.000 1.195 73 Y CB 0.227 38.588 38.460 -0.165 0.000 1.210 73 Y HN 0.290 nan 8.280 nan 0.000 0.483 74 P HA 0.035 nan 4.420 nan 0.000 0.271 74 P C 0.529 177.936 177.300 0.177 0.000 1.216 74 P CA -0.083 63.139 63.100 0.204 0.000 0.776 74 P CB 1.163 33.035 31.700 0.287 0.000 0.881 75 T N -2.063 112.555 114.554 0.106 0.000 3.044 75 T HA 0.253 4.602 4.350 -0.002 0.000 0.250 75 T C 1.353 175.947 174.700 -0.175 0.000 1.081 75 T CA 0.730 62.847 62.100 0.029 0.000 1.040 75 T CB -0.613 68.268 68.868 0.022 0.000 0.962 75 T HN 0.643 nan 8.240 nan 0.000 0.506 76 G N 1.863 110.490 108.800 -0.289 0.000 2.195 76 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.246 76 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.246 76 G C 0.762 175.399 174.900 -0.439 0.000 0.984 76 G CA 0.354 44.870 45.100 -0.974 0.000 0.633 76 G HN 0.580 nan 8.290 nan 0.000 0.525 77 K N 0.397 120.719 120.400 -0.128 0.000 2.374 77 K HA 0.262 4.581 4.320 -0.002 0.000 0.196 77 K C 0.248 176.895 176.600 0.079 0.000 1.023 77 K CA -0.098 56.175 56.287 -0.024 0.000 1.103 77 K CB 0.412 32.905 32.500 -0.012 0.000 0.848 77 K HN 0.400 nan 8.250 nan 0.000 0.528 78 E N 1.759 122.050 120.200 0.151 0.000 2.465 78 E HA 0.008 4.357 4.350 -0.002 0.000 0.260 78 E C -0.510 176.200 176.600 0.184 0.000 0.980 78 E CA 0.733 57.224 56.400 0.151 0.000 0.927 78 E CB 0.675 30.435 29.700 0.100 0.000 0.934 78 E HN -0.068 nan 8.360 nan 0.000 0.459 79 T N 1.457 116.119 114.554 0.181 0.000 2.900 79 T HA 0.813 5.162 4.350 -0.002 0.000 0.295 79 T C -0.163 174.696 174.700 0.265 0.000 1.044 79 T CA -0.274 61.942 62.100 0.194 0.000 0.995 79 T CB 1.845 70.792 68.868 0.132 0.000 1.072 79 T HN 0.698 nan 8.240 nan 0.000 0.473 80 G N 1.793 110.730 108.800 0.228 0.000 2.357 80 G HA2 0.246 4.205 3.960 -0.002 0.000 0.643 80 G HA3 0.246 4.205 3.960 -0.002 0.000 0.643 80 G C -2.245 172.676 174.900 0.035 0.000 1.358 80 G CA -1.051 44.101 45.100 0.087 0.000 0.986 80 G HN 0.617 nan 8.290 nan 0.000 0.620 81 D N -0.096 120.154 120.400 -0.250 0.000 2.198 81 D HA 0.759 5.398 4.640 -0.002 0.000 0.245 81 D C -0.367 175.578 176.300 -0.591 0.000 1.079 81 D CA 0.399 54.276 54.000 -0.204 0.000 0.854 81 D CB 1.134 41.899 40.800 -0.058 0.000 1.148 81 D HN 0.286 nan 8.370 nan 0.000 0.456 82 F N 0.209 120.182 119.950 0.039 0.000 2.613 82 F HA 0.439 4.965 4.527 -0.002 0.000 0.314 82 F C -0.219 175.593 175.800 0.021 0.000 1.075 82 F CA -1.025 56.984 58.000 0.015 0.000 0.945 82 F CB 1.299 40.291 39.000 -0.014 0.000 1.310 82 F HN -0.042 nan 8.300 nan 0.000 0.467 83 L N 2.058 123.390 121.223 0.181 0.000 2.325 83 L HA 0.822 5.161 4.340 -0.002 0.000 0.279 83 L C -0.297 176.611 176.870 0.064 0.000 1.054 83 L CA -0.822 54.071 54.840 0.089 0.000 0.804 83 L CB 1.527 43.614 42.059 0.047 0.000 1.200 83 L HN 0.742 nan 8.230 nan 0.000 0.436 84 A N 3.221 126.032 122.820 -0.014 0.000 2.355 84 A HA 0.728 5.047 4.320 -0.002 0.000 0.317 84 A C -1.298 176.269 177.584 -0.028 0.000 1.094 84 A CA -0.480 51.557 52.037 0.000 0.000 0.764 84 A CB 1.599 20.589 19.000 -0.017 0.000 1.230 84 A HN 0.526 nan 8.150 nan 0.000 0.448 85 L N 1.975 123.236 121.223 0.063 0.000 2.305 85 L HA 0.649 4.989 4.340 -0.002 0.000 0.284 85 L C -1.096 175.928 176.870 0.256 0.000 1.013 85 L CA -0.148 54.748 54.840 0.092 0.000 0.819 85 L CB 1.501 43.573 42.059 0.022 0.000 1.227 85 L HN 0.636 nan 8.230 nan 0.000 0.417 86 D N 4.822 125.338 120.400 0.193 0.000 2.453 86 D HA 0.262 4.901 4.640 -0.002 0.000 0.238 86 D C -1.404 175.051 176.300 0.258 0.000 1.088 86 D CA -0.248 53.871 54.000 0.199 0.000 0.854 86 D CB 1.142 42.003 40.800 0.102 0.000 1.076 86 D HN 0.505 nan 8.370 nan 0.000 0.533 87 L N 4.102 125.543 121.223 0.362 0.000 2.262 87 L HA 0.691 5.030 4.340 -0.002 0.000 0.288 87 L C 0.976 177.966 176.870 0.199 0.000 1.035 87 L CA 0.519 55.583 54.840 0.372 0.000 0.820 87 L CB 1.078 43.506 42.059 0.615 0.000 1.204 87 L HN 0.657 nan 8.230 nan 0.000 0.424 88 G N 2.341 111.240 108.800 0.165 0.000 3.272 88 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.219 88 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.219 88 G C 0.433 175.375 174.900 0.071 0.000 0.952 88 G CA -0.191 44.943 45.100 0.057 0.000 0.833 88 G HN 1.035 nan 8.290 nan 0.000 0.608 89 G N 0.012 108.869 108.800 0.095 0.000 2.583 89 G HA2 0.392 4.351 3.960 -0.002 0.000 0.275 89 G HA3 0.392 4.351 3.960 -0.002 0.000 0.275 89 G C 1.195 176.168 174.900 0.122 0.000 1.342 89 G CA 1.020 46.177 45.100 0.094 0.000 1.030 89 G HN 0.241 nan 8.290 nan 0.000 0.520 90 T N 0.493 115.107 114.554 0.100 0.000 2.833 90 T HA -0.041 4.308 4.350 -0.002 0.000 0.269 90 T C 0.951 175.714 174.700 0.106 0.000 1.054 90 T CA 0.895 63.051 62.100 0.092 0.000 1.135 90 T CB -0.180 68.727 68.868 0.065 0.000 0.869 90 T HN 0.378 nan 8.240 nan 0.000 0.466 91 N N 0.916 119.691 118.700 0.125 0.000 2.404 91 N HA 0.415 5.154 4.740 -0.002 0.000 0.297 91 N C -0.924 174.724 175.510 0.230 0.000 1.163 91 N CA -0.713 52.439 53.050 0.171 0.000 0.864 91 N CB 1.786 40.355 38.487 0.138 0.000 1.247 91 N HN 0.070 nan 8.380 nan 0.000 0.510 92 L N 1.087 122.512 121.223 0.338 0.000 2.456 92 L HA 0.175 4.514 4.340 -0.002 0.000 0.272 92 L C 0.452 177.511 176.870 0.314 0.000 1.189 92 L CA 0.549 55.596 54.840 0.343 0.000 0.846 92 L CB 0.162 42.455 42.059 0.390 0.000 1.111 92 L HN 0.527 nan 8.230 nan 0.000 0.475 93 R N 3.315 123.951 120.500 0.226 0.000 2.686 93 R HA 0.747 5.086 4.340 -0.002 0.000 0.283 93 R C -1.942 174.411 176.300 0.088 0.000 0.978 93 R CA -0.745 55.458 56.100 0.172 0.000 0.897 93 R CB 1.760 32.120 30.300 0.102 0.000 1.192 93 R HN 0.507 nan 8.270 nan 0.000 0.457 94 V N 4.382 124.305 119.914 0.015 0.000 2.540 94 V HA 0.522 4.641 4.120 -0.002 0.000 0.302 94 V C -0.652 175.117 176.094 -0.542 0.000 1.035 94 V CA -0.737 61.369 62.300 -0.324 0.000 0.873 94 V CB 1.879 33.393 31.823 -0.514 0.000 0.992 94 V HN 0.509 nan 8.190 nan 0.000 0.428 95 V N 5.166 124.798 119.914 -0.470 0.000 2.735 95 V HA 0.523 4.642 4.120 -0.002 0.000 0.310 95 V C -0.698 175.276 176.094 -0.199 0.000 1.061 95 V CA -0.750 61.390 62.300 -0.267 0.000 0.913 95 V CB 2.032 33.793 31.823 -0.104 0.000 1.005 95 V HN 0.698 nan 8.190 nan 0.000 0.428 96 L N 5.834 127.048 121.223 -0.015 0.000 2.265 96 L HA 0.711 5.050 4.340 -0.002 0.000 0.289 96 L C -0.610 176.273 176.870 0.020 0.000 1.033 96 L CA 0.112 54.985 54.840 0.055 0.000 0.814 96 L CB 1.358 43.410 42.059 -0.011 0.000 1.203 96 L HN 0.446 nan 8.230 nan 0.000 0.423 97 V N 5.560 125.521 119.914 0.078 0.000 2.384 97 V HA 0.452 4.571 4.120 -0.002 0.000 0.287 97 V C -0.106 176.087 176.094 0.165 0.000 1.020 97 V CA -0.731 61.629 62.300 0.100 0.000 0.850 97 V CB 1.447 33.306 31.823 0.061 0.000 0.987 97 V HN 0.654 nan 8.190 nan 0.000 0.436 98 K N 5.981 126.481 120.400 0.166 0.000 2.347 98 K HA 0.548 4.867 4.320 -0.002 0.000 0.262 98 K C -0.944 175.793 176.600 0.229 0.000 1.052 98 K CA -0.395 55.995 56.287 0.172 0.000 0.946 98 K CB 1.310 33.882 32.500 0.119 0.000 1.220 98 K HN 0.534 nan 8.250 nan 0.000 0.450 99 L N 1.392 122.763 121.223 0.247 0.000 2.331 99 L HA 0.192 4.531 4.340 -0.002 0.000 0.278 99 L C 1.457 178.468 176.870 0.236 0.000 1.106 99 L CA -0.118 54.874 54.840 0.253 0.000 0.824 99 L CB 0.990 43.166 42.059 0.195 0.000 1.142 99 L HN 0.838 nan 8.230 nan 0.000 0.443 100 G N 0.581 109.539 108.800 0.263 0.000 2.796 100 G HA2 0.293 4.252 3.960 -0.002 0.000 0.210 100 G HA3 0.293 4.252 3.960 -0.002 0.000 0.210 100 G C 1.050 176.039 174.900 0.149 0.000 1.146 100 G CA 0.483 45.690 45.100 0.178 0.000 0.779 100 G HN 0.974 nan 8.290 nan 0.000 0.535 101 G N -0.097 108.813 108.800 0.184 0.000 2.176 101 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.253 101 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.253 101 G C 0.279 175.197 174.900 0.029 0.000 0.979 101 G CA 0.442 45.606 45.100 0.107 0.000 0.641 101 G HN 0.655 nan 8.290 nan 0.000 0.530 102 N N 0.307 119.020 118.700 0.023 0.000 2.703 102 N HA 0.303 5.042 4.740 -0.002 0.000 0.283 102 N C 0.667 176.186 175.510 0.016 0.000 1.851 102 N CA -0.202 52.847 53.050 -0.002 0.000 0.826 102 N CB -0.388 38.133 38.487 0.058 0.000 1.239 102 N HN 0.368 nan 8.380 nan 0.000 0.495 103 H N -0.755 118.137 119.070 -0.297 0.000 2.899 103 H HA -0.180 4.375 4.556 -0.002 0.000 0.282 103 H C -0.952 174.255 175.328 -0.202 0.000 1.198 103 H CA 1.564 57.221 56.048 -0.651 0.000 1.140 103 H CB -1.347 28.178 29.762 -0.395 0.000 1.317 103 H HN 0.658 nan 8.280 nan 0.000 0.375 104 D N -0.067 120.437 120.400 0.173 0.000 2.490 104 D HA 0.662 5.301 4.640 -0.002 0.000 0.232 104 D C 0.245 176.767 176.300 0.370 0.000 1.053 104 D CA -0.809 53.291 54.000 0.167 0.000 0.914 104 D CB 1.652 42.470 40.800 0.031 0.000 1.431 104 D HN 0.095 nan 8.370 nan 0.000 0.483 105 F N -2.202 117.873 119.950 0.207 0.000 2.817 105 F HA 0.711 5.237 4.527 -0.002 0.000 0.317 105 F C -1.886 173.974 175.800 0.100 0.000 1.168 105 F CA -0.979 57.113 58.000 0.154 0.000 0.911 105 F CB 1.566 40.642 39.000 0.128 0.000 1.337 105 F HN 0.264 nan 8.300 nan 0.000 0.464 106 D N -0.298 120.297 120.400 0.325 0.000 2.596 106 D HA 0.652 5.291 4.640 -0.002 0.000 0.234 106 D C -1.498 174.977 176.300 0.291 0.000 1.181 106 D CA 0.041 54.177 54.000 0.227 0.000 0.856 106 D CB 2.801 43.650 40.800 0.081 0.000 1.498 106 D HN 0.995 nan 8.370 nan 0.000 0.446 107 T N -1.889 112.793 114.554 0.212 0.000 2.900 107 T HA 0.698 5.047 4.350 -0.002 0.000 0.303 107 T C -0.833 173.889 174.700 0.036 0.000 1.142 107 T CA -0.629 61.539 62.100 0.114 0.000 1.007 107 T CB 1.935 70.874 68.868 0.118 0.000 1.156 107 T HN 0.228 nan 8.240 nan 0.000 0.490 108 T N 0.870 115.394 114.554 -0.051 0.000 2.903 108 T HA 0.724 5.073 4.350 -0.002 0.000 0.299 108 T C -1.890 172.822 174.700 0.021 0.000 1.093 108 T CA -0.558 61.509 62.100 -0.054 0.000 1.002 108 T CB 1.739 70.472 68.868 -0.225 0.000 1.127 108 T HN 1.065 nan 8.240 nan 0.000 0.488 109 Q N 2.146 122.033 119.800 0.145 0.000 2.482 109 Q HA 0.662 5.002 4.340 -0.002 0.000 0.286 109 Q C -1.777 174.402 176.000 0.299 0.000 1.007 109 Q CA -1.163 54.763 55.803 0.204 0.000 0.801 109 Q CB 1.504 30.291 28.738 0.081 0.000 1.455 109 Q HN 0.426 nan 8.270 nan 0.000 0.398 110 N N 0.405 119.287 118.700 0.303 0.000 2.265 110 N HA 0.515 5.254 4.740 -0.002 0.000 0.300 110 N C -1.593 173.861 175.510 -0.095 0.000 1.148 110 N CA -0.719 52.395 53.050 0.106 0.000 0.772 110 N CB 2.173 40.744 38.487 0.140 0.000 1.434 110 N HN 0.449 nan 8.380 nan 0.000 0.481 111 K N 1.051 121.294 120.400 -0.261 0.000 2.259 111 K HA 0.494 4.813 4.320 -0.002 0.000 0.252 111 K C -1.257 175.115 176.600 -0.380 0.000 0.936 111 K CA -0.541 55.651 56.287 -0.158 0.000 0.810 111 K CB 1.611 34.100 32.500 -0.018 0.000 1.143 111 K HN 0.447 nan 8.250 nan 0.000 0.427 112 Y N 0.986 121.379 120.300 0.156 0.000 2.338 112 Y HA 0.338 4.887 4.550 -0.002 0.000 0.333 112 Y C -0.056 176.009 175.900 0.275 0.000 0.968 112 Y CA -1.090 57.135 58.100 0.209 0.000 1.123 112 Y CB 1.478 40.049 38.460 0.184 0.000 1.165 112 Y HN 0.287 nan 8.280 nan 0.000 0.452 113 R N 3.202 123.891 120.500 0.315 0.000 2.522 113 R HA 0.216 4.555 4.340 -0.002 0.000 0.284 113 R C -0.635 175.743 176.300 0.131 0.000 1.032 113 R CA -0.220 55.989 56.100 0.181 0.000 1.049 113 R CB 0.282 30.636 30.300 0.090 0.000 0.956 113 R HN 0.594 nan 8.270 nan 0.000 0.422 114 L N 5.385 126.603 121.223 -0.009 0.000 2.456 114 L HA 0.161 4.500 4.340 -0.002 0.000 0.272 114 L C -1.695 174.927 176.870 -0.413 0.000 1.189 114 L CA -1.837 52.801 54.840 -0.337 0.000 0.846 114 L CB -0.071 41.876 42.059 -0.186 0.000 1.111 114 L HN 0.334 nan 8.230 nan 0.000 0.475 115 P HA -0.015 nan 4.420 nan 0.000 0.267 115 P C -1.046 176.072 177.300 -0.304 0.000 1.201 115 P CA -0.188 62.669 63.100 -0.404 0.000 0.775 115 P CB 0.322 31.762 31.700 -0.433 0.000 0.854 116 D N 1.685 121.942 120.400 -0.238 0.000 2.455 116 D HA 0.002 4.641 4.640 -0.002 0.000 0.241 116 D C 0.658 176.804 176.300 -0.257 0.000 1.138 116 D CA 0.699 54.507 54.000 -0.320 0.000 0.877 116 D CB -0.261 40.370 40.800 -0.281 0.000 1.187 116 D HN 0.470 nan 8.370 nan 0.000 0.451 117 H N 0.080 119.034 119.070 -0.194 0.000 2.958 117 H HA -0.191 4.364 4.556 -0.002 0.000 0.274 117 H C 1.499 176.663 175.328 -0.273 0.000 1.184 117 H CA 0.229 56.148 56.048 -0.214 0.000 1.143 117 H CB -1.479 28.188 29.762 -0.158 0.000 1.297 117 H HN 0.334 nan 8.280 nan 0.000 0.356 118 L N 1.189 122.259 121.223 -0.255 0.000 2.013 118 L HA -0.186 4.154 4.340 -0.002 0.000 0.212 118 L C 2.507 179.109 176.870 -0.446 0.000 1.073 118 L CA 2.313 56.958 54.840 -0.325 0.000 0.753 118 L CB -0.365 41.473 42.059 -0.368 0.000 0.890 118 L HN 0.211 nan 8.230 nan 0.000 0.432 119 R N -1.255 118.848 120.500 -0.662 0.000 2.200 119 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 119 R C 1.245 177.207 176.300 -0.564 0.000 1.127 119 R CA 1.573 57.092 56.100 -0.969 0.000 0.989 119 R CB -0.559 29.125 30.300 -1.027 0.000 0.869 119 R HN 0.673 nan 8.270 nan 0.000 0.459 120 T N -4.002 110.353 114.554 -0.332 0.000 3.145 120 T HA 0.272 4.622 4.350 -0.002 0.000 0.281 120 T C 0.749 175.353 174.700 -0.160 0.000 1.003 120 T CA -0.226 61.744 62.100 -0.216 0.000 0.901 120 T CB 1.011 69.784 68.868 -0.159 0.000 1.112 120 T HN 0.168 nan 8.240 nan 0.000 0.535 121 G N 1.829 110.525 108.800 -0.174 0.000 2.508 121 G HA2 0.507 4.466 3.960 -0.002 0.000 0.278 121 G HA3 0.507 4.466 3.960 -0.002 0.000 0.278 121 G C 0.123 174.973 174.900 -0.083 0.000 1.389 121 G CA -0.084 44.946 45.100 -0.116 0.000 1.050 121 G HN 0.545 nan 8.290 nan 0.000 0.522 122 T N -3.142 111.383 114.554 -0.048 0.000 2.927 122 T HA 0.405 4.754 4.350 -0.002 0.000 0.281 122 T C 1.776 176.481 174.700 0.008 0.000 0.998 122 T CA 0.489 62.587 62.100 -0.004 0.000 1.019 122 T CB 1.412 70.289 68.868 0.015 0.000 1.061 122 T HN 0.797 nan 8.240 nan 0.000 0.518 123 S N 1.019 116.763 115.700 0.072 0.000 2.359 123 S HA -0.216 4.253 4.470 -0.002 0.000 0.224 123 S C 1.617 176.304 174.600 0.144 0.000 1.035 123 S CA 1.423 59.706 58.200 0.138 0.000 1.018 123 S CB -0.892 62.454 63.200 0.244 0.000 0.876 123 S HN 0.831 nan 8.310 nan 0.000 0.448 124 E N 1.785 122.073 120.200 0.145 0.000 2.085 124 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 124 E C 2.369 179.030 176.600 0.101 0.000 0.994 124 E CA 1.552 58.046 56.400 0.156 0.000 0.801 124 E CB -0.472 29.291 29.700 0.105 0.000 0.743 124 E HN 0.696 nan 8.360 nan 0.000 0.453 125 Q N -0.010 119.814 119.800 0.039 0.000 2.061 125 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 125 Q C 2.233 178.235 176.000 0.003 0.000 0.984 125 Q CA 1.370 57.183 55.803 0.017 0.000 0.846 125 Q CB -0.256 28.467 28.738 -0.025 0.000 0.902 125 Q HN 0.229 nan 8.270 nan 0.000 0.421 126 L N -0.436 120.716 121.223 -0.118 0.000 1.994 126 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 126 L C 1.652 178.371 176.870 -0.251 0.000 1.071 126 L CA 1.878 56.563 54.840 -0.258 0.000 0.745 126 L CB -0.563 41.153 42.059 -0.571 0.000 0.892 126 L HN 0.297 nan 8.230 nan 0.000 0.431 127 W N -1.007 120.377 121.300 0.141 0.000 2.436 127 W HA -0.029 4.630 4.660 -0.002 0.000 0.284 127 W C 2.660 179.205 176.519 0.043 0.000 1.225 127 W CA 0.742 58.133 57.345 0.076 0.000 1.271 127 W CB -0.585 28.900 29.460 0.042 0.000 1.114 127 W HN 0.036 nan 8.180 nan 0.000 0.559 128 S N 0.367 116.196 115.700 0.215 0.000 2.383 128 S HA -0.188 4.281 4.470 -0.002 0.000 0.227 128 S C 1.530 176.195 174.600 0.107 0.000 1.026 128 S CA 1.346 59.629 58.200 0.139 0.000 0.981 128 S CB -0.620 62.652 63.200 0.119 0.000 0.818 128 S HN 0.316 nan 8.310 nan 0.000 0.472 129 F N 2.373 122.321 119.950 -0.003 0.000 2.113 129 F HA -0.009 4.518 4.527 -0.001 0.000 0.297 129 F C 1.799 177.574 175.800 -0.042 0.000 1.103 129 F CA 1.090 59.074 58.000 -0.027 0.000 1.248 129 F CB -0.513 38.463 39.000 -0.040 0.000 0.999 129 F HN 0.099 nan 8.300 nan 0.000 0.475 130 I N 0.595 121.045 120.570 -0.200 0.000 2.163 130 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 130 I C 2.716 178.669 176.117 -0.275 0.000 1.085 130 I CA 1.381 62.497 61.300 -0.307 0.000 1.347 130 I CB -0.997 36.984 38.000 -0.031 0.000 1.044 130 I HN 0.282 nan 8.210 nan 0.000 0.408 131 A N 0.539 123.291 122.820 -0.113 0.000 1.933 131 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 131 A C 2.391 179.889 177.584 -0.142 0.000 1.175 131 A CA 1.773 53.752 52.037 -0.098 0.000 0.628 131 A CB -0.531 18.456 19.000 -0.022 0.000 0.814 131 A HN 0.370 nan 8.150 nan 0.000 0.444 132 K N -0.422 119.879 120.400 -0.165 0.000 2.063 132 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 132 K C 1.985 178.422 176.600 -0.272 0.000 1.048 132 K CA 1.954 58.145 56.287 -0.161 0.000 0.928 132 K CB -0.474 31.959 32.500 -0.112 0.000 0.713 132 K HN 0.538 nan 8.250 nan 0.000 0.442 133 C N 0.840 119.818 119.300 -0.537 0.000 2.446 133 C HA -0.036 4.423 4.460 -0.002 0.000 0.277 133 C C 2.597 177.303 174.990 -0.473 0.000 1.275 133 C CA 0.375 58.880 59.018 -0.856 0.000 1.727 133 C CB -0.885 26.024 27.740 -1.385 0.000 2.010 133 C HN 0.484 nan 8.230 nan 0.000 0.486 134 L N 1.132 122.176 121.223 -0.299 0.000 2.012 134 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 134 L C 2.669 179.559 176.870 0.033 0.000 1.073 134 L CA 1.986 56.772 54.840 -0.090 0.000 0.748 134 L CB -0.719 41.280 42.059 -0.101 0.000 0.891 134 L HN 0.402 nan 8.230 nan 0.000 0.431 135 K N 0.039 120.432 120.400 -0.011 0.000 2.097 135 K HA -0.247 4.072 4.320 -0.002 0.000 0.206 135 K C 2.162 178.814 176.600 0.086 0.000 1.049 135 K CA 1.462 57.771 56.287 0.037 0.000 0.933 135 K CB -0.086 32.418 32.500 0.006 0.000 0.717 135 K HN 0.234 nan 8.250 nan 0.000 0.442 136 E N 0.135 120.377 120.200 0.070 0.000 2.051 136 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 136 E C 1.859 178.608 176.600 0.249 0.000 0.991 136 E CA 1.262 57.747 56.400 0.143 0.000 0.799 136 E CB -0.238 29.570 29.700 0.180 0.000 0.748 136 E HN 0.394 nan 8.360 nan 0.000 0.449 137 F N 0.961 121.031 119.950 0.200 0.000 2.102 137 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 137 F C 2.341 178.349 175.800 0.347 0.000 1.105 137 F CA 1.401 59.601 58.000 0.333 0.000 1.239 137 F CB -0.228 38.968 39.000 0.326 0.000 0.991 137 F HN -0.140 nan 8.300 nan 0.000 0.474 138 V N 0.264 120.443 119.914 0.443 0.000 2.407 138 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 138 V C 1.911 178.158 176.094 0.255 0.000 1.055 138 V CA 2.174 64.707 62.300 0.388 0.000 1.049 138 V CB -0.691 31.282 31.823 0.250 0.000 0.662 138 V HN 0.293 nan 8.190 nan 0.000 0.455 139 D N -0.498 119.989 120.400 0.145 0.000 2.178 139 D HA -0.162 4.477 4.640 -0.002 0.000 0.202 139 D C 2.161 178.450 176.300 -0.019 0.000 0.974 139 D CA 1.321 55.361 54.000 0.067 0.000 0.841 139 D CB -0.003 40.824 40.800 0.046 0.000 0.953 139 D HN 0.636 nan 8.370 nan 0.000 0.478 140 E N -0.956 119.195 120.200 -0.083 0.000 2.051 140 E HA -0.109 4.240 4.350 -0.002 0.000 0.189 140 E C 1.547 177.832 176.600 -0.525 0.000 0.979 140 E CA 0.588 56.800 56.400 -0.314 0.000 0.803 140 E CB -0.023 29.451 29.700 -0.377 0.000 0.761 140 E HN 0.271 nan 8.360 nan 0.000 0.451 141 W N -0.868 120.238 121.300 -0.323 0.000 2.812 141 W HA 0.105 4.764 4.660 -0.002 0.000 0.263 141 W C 0.155 176.288 176.519 -0.643 0.000 1.284 141 W CA -0.037 57.014 57.345 -0.491 0.000 1.430 141 W CB 0.494 29.567 29.460 -0.646 0.000 1.088 141 W HN 0.056 nan 8.180 nan 0.000 0.623 142 Y N 0.482 120.829 120.300 0.078 0.000 2.480 142 Y HA 0.254 4.803 4.550 -0.002 0.000 0.356 142 Y C -1.583 174.321 175.900 0.007 0.000 0.922 142 Y CA -2.242 55.892 58.100 0.056 0.000 1.146 142 Y CB -0.060 38.448 38.460 0.081 0.000 1.185 142 Y HN -0.175 nan 8.280 nan 0.000 0.624 143 P HA -0.138 nan 4.420 nan 0.000 0.222 143 P C 0.393 177.708 177.300 0.026 0.000 1.147 143 P CA 1.484 64.585 63.100 0.002 0.000 0.790 143 P CB 0.525 32.185 31.700 -0.066 0.000 0.780 144 D N -0.402 120.024 120.400 0.044 0.000 2.328 144 D HA 0.206 4.845 4.640 -0.002 0.000 0.221 144 D C 1.340 177.678 176.300 0.064 0.000 1.072 144 D CA 0.714 54.739 54.000 0.042 0.000 0.850 144 D CB 0.246 41.069 40.800 0.038 0.000 0.922 144 D HN 0.166 nan 8.370 nan 0.000 0.516 145 G N 0.548 109.405 108.800 0.094 0.000 2.760 145 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.246 145 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.246 145 G C -0.323 174.631 174.900 0.090 0.000 1.359 145 G CA -0.362 44.785 45.100 0.079 0.000 0.861 145 G HN 0.511 nan 8.290 nan 0.000 0.541 146 V N -4.281 115.652 119.914 0.032 0.000 3.007 146 V HA 0.875 4.994 4.120 -0.002 0.000 0.311 146 V C 0.812 176.898 176.094 -0.013 0.000 1.120 146 V CA 0.440 62.740 62.300 -0.001 0.000 0.980 146 V CB 1.431 33.192 31.823 -0.103 0.000 1.033 146 V HN 1.407 nan 8.190 nan 0.000 0.429 147 S N 1.348 117.041 115.700 -0.012 0.000 2.496 147 S HA 0.135 4.604 4.470 -0.002 0.000 0.224 147 S C 0.414 174.999 174.600 -0.025 0.000 0.996 147 S CA 0.958 59.151 58.200 -0.012 0.000 0.927 147 S CB -0.358 62.840 63.200 -0.004 0.000 0.774 147 S HN 0.983 nan 8.310 nan 0.000 0.524 148 E N 0.261 120.436 120.200 -0.042 0.000 2.392 148 E HA 0.430 4.779 4.350 -0.002 0.000 0.279 148 E C -3.462 173.094 176.600 -0.075 0.000 0.964 148 E CA -2.591 53.779 56.400 -0.049 0.000 0.777 148 E CB 0.797 30.470 29.700 -0.044 0.000 1.249 148 E HN -0.170 nan 8.360 nan 0.000 0.449 149 P HA 0.068 nan 4.420 nan 0.000 0.265 149 P C -0.606 176.632 177.300 -0.103 0.000 1.193 149 P CA 0.009 63.063 63.100 -0.077 0.000 0.765 149 P CB 0.385 32.053 31.700 -0.053 0.000 0.823 150 L N 5.855 126.996 121.223 -0.136 0.000 2.367 150 L HA 0.266 4.605 4.340 -0.002 0.000 0.275 150 L C -1.800 175.023 176.870 -0.077 0.000 1.129 150 L CA -1.787 52.955 54.840 -0.164 0.000 0.839 150 L CB 0.288 42.205 42.059 -0.236 0.000 1.133 150 L HN 0.237 nan 8.230 nan 0.000 0.453 151 P HA 0.204 nan 4.420 nan 0.000 0.281 151 P C -1.069 176.316 177.300 0.141 0.000 1.252 151 P CA -0.293 62.848 63.100 0.068 0.000 0.778 151 P CB 1.603 33.389 31.700 0.144 0.000 0.895 152 L N 2.820 124.113 121.223 0.115 0.000 2.386 152 L HA 0.782 5.121 4.340 -0.002 0.000 0.271 152 L C -0.167 176.767 176.870 0.107 0.000 0.993 152 L CA -0.520 54.382 54.840 0.104 0.000 0.819 152 L CB 1.970 44.052 42.059 0.039 0.000 1.294 152 L HN 0.440 nan 8.230 nan 0.000 0.414 153 G N 2.925 111.785 108.800 0.101 0.000 2.343 153 G HA2 0.433 4.393 3.960 -0.002 0.000 0.319 153 G HA3 0.433 4.393 3.960 -0.002 0.000 0.319 153 G C -1.541 173.470 174.900 0.185 0.000 1.126 153 G CA -0.303 44.855 45.100 0.097 0.000 0.889 153 G HN 0.409 nan 8.290 nan 0.000 0.457 154 F N 2.934 122.899 119.950 0.025 0.000 2.361 154 F HA 0.498 5.024 4.527 -0.002 0.000 0.364 154 F C 0.258 176.116 175.800 0.097 0.000 1.117 154 F CA -1.384 56.655 58.000 0.065 0.000 1.071 154 F CB 1.266 40.307 39.000 0.067 0.000 1.188 154 F HN 0.248 nan 8.300 nan 0.000 0.464 155 T N 7.950 122.653 114.554 0.248 0.000 2.723 155 T HA 0.203 4.552 4.350 -0.002 0.000 0.297 155 T C -0.825 173.823 174.700 -0.087 0.000 0.925 155 T CA 0.099 62.209 62.100 0.016 0.000 1.030 155 T CB -0.328 68.561 68.868 0.034 0.000 0.905 155 T HN 0.402 nan 8.240 nan 0.000 0.502 156 F N 4.372 124.020 119.950 -0.504 0.000 2.325 156 F HA 0.357 4.884 4.527 -0.002 0.000 0.369 156 F C 0.881 176.540 175.800 -0.236 0.000 1.095 156 F CA -1.415 56.313 58.000 -0.453 0.000 1.082 156 F CB 0.852 39.393 39.000 -0.766 0.000 1.289 156 F HN 0.482 nan 8.300 nan 0.000 0.462 157 S N 4.888 120.232 115.700 -0.593 0.000 3.122 157 S HA 0.314 4.783 4.470 -0.002 0.000 0.249 157 S C -0.905 172.837 174.600 -1.429 0.000 1.334 157 S CA -0.143 57.568 58.200 -0.814 0.000 1.251 157 S CB -1.131 61.665 63.200 -0.673 0.000 1.034 157 S HN 0.527 nan 8.310 nan 0.000 0.478 158 Y N -0.165 119.764 120.300 -0.617 0.000 2.597 158 Y HA 0.550 5.099 4.550 -0.002 0.000 0.340 158 Y C -2.799 172.934 175.900 -0.279 0.000 1.097 158 Y CA -2.775 55.015 58.100 -0.517 0.000 1.037 158 Y CB 1.279 39.236 38.460 -0.839 0.000 1.305 158 Y HN 0.030 nan 8.280 nan 0.000 0.463 159 P HA 0.367 nan 4.420 nan 0.000 0.276 159 P C -1.151 176.195 177.300 0.076 0.000 1.253 159 P CA 0.149 63.258 63.100 0.014 0.000 0.766 159 P CB 0.852 32.563 31.700 0.019 0.000 0.845 160 A N 3.065 125.941 122.820 0.093 0.000 2.375 160 A HA 0.499 4.818 4.320 -0.002 0.000 0.295 160 A C 0.052 177.672 177.584 0.059 0.000 1.066 160 A CA -0.545 51.556 52.037 0.106 0.000 0.722 160 A CB 0.989 20.100 19.000 0.185 0.000 1.206 160 A HN 0.374 nan 8.150 nan 0.000 0.435 161 S N 1.768 117.493 115.700 0.042 0.000 2.549 161 S HA 0.271 4.740 4.470 -0.002 0.000 0.283 161 S C -0.158 174.482 174.600 0.067 0.000 1.320 161 S CA 0.120 58.349 58.200 0.047 0.000 1.058 161 S CB 0.288 63.508 63.200 0.032 0.000 0.882 161 S HN 0.635 nan 8.310 nan 0.000 0.498 162 Q N 1.981 121.859 119.800 0.131 0.000 2.347 162 Q HA 0.186 4.525 4.340 -0.002 0.000 0.265 162 Q C 0.486 176.668 176.000 0.303 0.000 1.024 162 Q CA -0.499 55.423 55.803 0.198 0.000 0.731 162 Q CB 1.391 30.312 28.738 0.305 0.000 1.245 162 Q HN 0.744 nan 8.270 nan 0.000 0.472 163 K N 1.274 121.732 120.400 0.097 0.000 2.366 163 K HA 0.019 4.338 4.320 -0.002 0.000 0.198 163 K C 0.253 176.667 176.600 -0.310 0.000 1.044 163 K CA 0.753 57.055 56.287 0.024 0.000 0.973 163 K CB 0.202 32.681 32.500 -0.035 0.000 0.767 163 K HN 0.375 nan 8.250 nan 0.000 0.475 164 K N -0.776 119.381 120.400 -0.404 0.000 2.579 164 K HA 0.250 4.569 4.320 -0.002 0.000 0.284 164 K C 0.005 176.355 176.600 -0.417 0.000 0.990 164 K CA -0.842 55.013 56.287 -0.720 0.000 0.880 164 K CB 0.804 33.044 32.500 -0.433 0.000 1.488 164 K HN -0.073 nan 8.250 nan 0.000 0.425 165 I N 0.839 121.203 120.570 -0.344 0.000 2.676 165 I HA -0.149 4.020 4.170 -0.002 0.000 0.259 165 I C 0.516 176.620 176.117 -0.021 0.000 1.194 165 I CA 0.911 62.191 61.300 -0.032 0.000 1.473 165 I CB -0.122 37.914 38.000 0.060 0.000 1.096 165 I HN 0.762 nan 8.210 nan 0.000 0.443 166 N N -0.488 118.169 118.700 -0.071 0.000 2.575 166 N HA 0.086 4.825 4.740 -0.002 0.000 0.275 166 N C -0.190 175.285 175.510 -0.057 0.000 1.202 166 N CA -0.321 52.704 53.050 -0.041 0.000 0.945 166 N CB 0.564 39.024 38.487 -0.044 0.000 1.247 166 N HN -0.032 nan 8.380 nan 0.000 0.510 167 S N -0.392 115.274 115.700 -0.056 0.000 2.564 167 S HA 0.788 5.257 4.470 -0.002 0.000 0.274 167 S C -1.088 173.482 174.600 -0.050 0.000 1.124 167 S CA -0.634 57.526 58.200 -0.067 0.000 0.869 167 S CB 1.667 64.821 63.200 -0.077 0.000 1.105 167 S HN 0.426 nan 8.310 nan 0.000 0.472 168 G N 1.975 110.726 108.800 -0.082 0.000 2.417 168 G HA2 0.490 4.449 3.960 -0.002 0.000 0.282 168 G HA3 0.490 4.449 3.960 -0.002 0.000 0.282 168 G C -1.622 173.221 174.900 -0.096 0.000 1.388 168 G CA -0.303 44.750 45.100 -0.078 0.000 1.276 168 G HN 0.781 nan 8.290 nan 0.000 0.602 169 V N 3.834 123.725 119.914 -0.039 0.000 2.348 169 V HA 0.291 4.410 4.120 -0.002 0.000 0.270 169 V C 0.526 176.615 176.094 -0.009 0.000 1.037 169 V CA -0.792 61.487 62.300 -0.035 0.000 0.872 169 V CB 1.153 32.957 31.823 -0.032 0.000 1.002 169 V HN 0.744 nan 8.190 nan 0.000 0.464 170 L N 5.655 126.869 121.223 -0.015 0.000 2.559 170 L HA 0.094 4.433 4.340 -0.002 0.000 0.274 170 L C 1.298 178.138 176.870 -0.050 0.000 1.205 170 L CA 1.030 55.863 54.840 -0.012 0.000 0.907 170 L CB 0.548 42.516 42.059 -0.151 0.000 1.153 170 L HN 0.725 nan 8.230 nan 0.000 0.490 171 Q N 5.147 124.929 119.800 -0.029 0.000 2.165 171 Q HA 0.103 4.442 4.340 -0.002 0.000 0.197 171 Q C -0.244 175.736 176.000 -0.034 0.000 0.952 171 Q CA 1.012 56.804 55.803 -0.019 0.000 0.848 171 Q CB 0.260 29.003 28.738 0.008 0.000 0.931 171 Q HN 0.749 nan 8.270 nan 0.000 0.470 172 R N -1.410 119.056 120.500 -0.057 0.000 2.604 172 R HA 0.265 4.604 4.340 -0.002 0.000 0.261 172 R C -1.905 174.386 176.300 -0.015 0.000 1.080 172 R CA -0.744 55.348 56.100 -0.012 0.000 0.917 172 R CB 0.167 30.506 30.300 0.065 0.000 1.252 172 R HN -0.051 nan 8.270 nan 0.000 0.456 173 W N 2.392 123.741 121.300 0.083 0.000 2.190 173 W HA 0.286 4.945 4.660 -0.002 0.000 0.330 173 W C 0.691 177.270 176.519 0.100 0.000 1.299 173 W CA 0.348 57.725 57.345 0.053 0.000 1.215 173 W CB 1.579 31.082 29.460 0.072 0.000 1.147 173 W HN 0.723 nan 8.180 nan 0.000 0.563 174 T N -1.031 113.799 114.554 0.459 0.000 2.888 174 T HA 0.461 4.810 4.350 -0.002 0.000 0.288 174 T C -0.236 174.606 174.700 0.237 0.000 1.063 174 T CA -1.075 61.202 62.100 0.296 0.000 1.010 174 T CB 1.648 70.649 68.868 0.221 0.000 1.214 174 T HN 0.529 nan 8.240 nan 0.000 0.533 175 K N 0.154 120.584 120.400 0.050 0.000 3.117 175 K HA -0.176 4.143 4.320 -0.002 0.000 0.269 175 K C 1.038 177.221 176.600 -0.695 0.000 1.098 175 K CA 0.707 56.773 56.287 -0.369 0.000 0.785 175 K CB -1.991 30.416 32.500 -0.156 0.000 1.242 175 K HN 1.625 nan 8.250 nan 0.000 0.491 176 G N -0.732 107.813 108.800 -0.425 0.000 2.225 176 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.254 176 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.254 176 G C 0.189 175.001 174.900 -0.147 0.000 0.988 176 G CA 0.214 45.132 45.100 -0.304 0.000 0.625 176 G HN 0.239 nan 8.290 nan 0.000 0.527 177 F N 1.196 120.990 119.950 -0.259 0.000 2.506 177 F HA 0.526 5.052 4.527 -0.002 0.000 0.351 177 F C 0.989 176.535 175.800 -0.423 0.000 1.136 177 F CA 0.682 58.395 58.000 -0.477 0.000 1.298 177 F CB 1.046 39.572 39.000 -0.791 0.000 1.145 177 F HN 0.025 nan 8.300 nan 0.000 0.593 178 D N 2.709 122.821 120.400 -0.480 0.000 3.453 178 D HA 0.194 4.833 4.640 -0.002 0.000 0.312 178 D C -0.882 175.281 176.300 -0.228 0.000 1.349 178 D CA -0.037 53.834 54.000 -0.215 0.000 0.739 178 D CB -0.255 40.488 40.800 -0.094 0.000 1.312 178 D HN 0.272 nan 8.370 nan 0.000 0.628 179 I N 1.383 121.699 120.570 -0.422 0.000 2.312 179 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 179 I C 0.920 177.184 176.117 0.246 0.000 1.031 179 I CA -0.546 60.695 61.300 -0.098 0.000 1.293 179 I CB 1.068 38.960 38.000 -0.179 0.000 1.403 179 I HN 0.070 nan 8.210 nan 0.000 0.484 180 E N 4.490 124.772 120.200 0.137 0.000 2.415 180 E HA 0.191 4.540 4.350 -0.002 0.000 0.262 180 E C 1.064 177.755 176.600 0.152 0.000 1.038 180 E CA 1.000 57.492 56.400 0.153 0.000 0.921 180 E CB 0.516 30.267 29.700 0.086 0.000 0.950 180 E HN 0.863 nan 8.360 nan 0.000 0.438 181 G N 1.989 110.863 108.800 0.123 0.000 2.157 181 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.248 181 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.248 181 G C 0.507 175.279 174.900 -0.213 0.000 0.979 181 G CA 0.258 45.333 45.100 -0.041 0.000 0.650 181 G HN 0.419 nan 8.290 nan 0.000 0.529 182 V N -0.472 119.504 119.914 0.103 0.000 3.219 182 V HA 0.243 4.362 4.120 -0.002 0.000 0.240 182 V C 1.242 177.424 176.094 0.146 0.000 1.222 182 V CA 0.932 63.319 62.300 0.145 0.000 1.181 182 V CB 0.174 32.231 31.823 0.391 0.000 0.941 182 V HN 0.409 nan 8.190 nan 0.000 0.471 183 E N 1.155 121.400 120.200 0.075 0.000 2.415 183 E HA 0.371 4.720 4.350 -0.002 0.000 0.263 183 E C 1.208 177.901 176.600 0.155 0.000 0.995 183 E CA 0.939 57.340 56.400 0.001 0.000 0.915 183 E CB 0.391 30.085 29.700 -0.011 0.000 0.951 183 E HN 0.497 nan 8.360 nan 0.000 0.449 184 G N 2.848 111.675 108.800 0.046 0.000 2.179 184 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 184 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 184 G C -0.176 174.626 174.900 -0.162 0.000 0.977 184 G CA -0.166 44.911 45.100 -0.038 0.000 0.641 184 G HN 0.687 nan 8.290 nan 0.000 0.533 185 H N 0.158 119.212 119.070 -0.027 0.000 2.524 185 H HA 0.379 4.934 4.556 -0.002 0.000 0.353 185 H C -1.024 174.261 175.328 -0.073 0.000 1.136 185 H CA -0.755 55.273 56.048 -0.033 0.000 1.193 185 H CB 1.876 31.640 29.762 0.004 0.000 1.558 185 H HN 0.143 nan 8.280 nan 0.000 0.515 186 D N 2.774 123.175 120.400 0.002 0.000 2.346 186 D HA -0.021 4.618 4.640 -0.002 0.000 0.260 186 D C 1.333 177.537 176.300 -0.159 0.000 1.252 186 D CA -0.074 53.878 54.000 -0.079 0.000 0.895 186 D CB 1.083 41.831 40.800 -0.086 0.000 1.097 186 D HN 0.411 nan 8.370 nan 0.000 0.489 187 V N 2.496 122.262 119.914 -0.246 0.000 2.871 187 V HA -0.104 4.015 4.120 -0.002 0.000 0.256 187 V C 1.948 177.744 176.094 -0.496 0.000 1.082 187 V CA 0.649 62.684 62.300 -0.442 0.000 1.105 187 V CB -0.404 31.134 31.823 -0.475 0.000 0.713 187 V HN 0.381 nan 8.190 nan 0.000 0.473 188 V N 0.831 120.580 119.914 -0.275 0.000 2.295 188 V HA -0.076 4.043 4.120 -0.002 0.000 0.246 188 V C 0.487 176.425 176.094 -0.259 0.000 1.049 188 V CA 2.709 64.895 62.300 -0.191 0.000 1.024 188 V CB -1.718 30.050 31.823 -0.091 0.000 0.648 188 V HN 0.495 nan 8.190 nan 0.000 0.447 189 P HA -0.108 nan 4.420 nan 0.000 0.218 189 P C 1.909 179.027 177.300 -0.303 0.000 1.149 189 P CA 1.439 64.411 63.100 -0.214 0.000 0.817 189 P CB -0.083 31.525 31.700 -0.152 0.000 0.785 190 M N -1.843 117.465 119.600 -0.486 0.000 2.117 190 M HA -0.143 4.336 4.480 -0.002 0.000 0.262 190 M C 1.980 177.810 176.300 -0.782 0.000 1.065 190 M CA 1.555 56.419 55.300 -0.725 0.000 1.114 190 M CB -0.873 31.009 32.600 -1.197 0.000 1.361 190 M HN -0.031 nan 8.290 nan 0.000 0.408 191 L N 0.357 121.069 121.223 -0.851 0.000 2.005 191 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 191 L C 2.455 179.180 176.870 -0.241 0.000 1.072 191 L CA 1.925 56.493 54.840 -0.453 0.000 0.744 191 L CB -0.832 40.950 42.059 -0.463 0.000 0.895 191 L HN 0.213 nan 8.230 nan 0.000 0.433 192 Q N 0.314 119.976 119.800 -0.231 0.000 2.112 192 Q HA -0.306 4.033 4.340 -0.002 0.000 0.206 192 Q C 2.222 178.154 176.000 -0.112 0.000 0.987 192 Q CA 2.362 58.077 55.803 -0.147 0.000 0.858 192 Q CB -0.447 28.213 28.738 -0.130 0.000 0.905 192 Q HN 0.714 nan 8.270 nan 0.000 0.420 193 E N -1.192 118.935 120.200 -0.122 0.000 2.118 193 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 193 E C 1.729 178.302 176.600 -0.044 0.000 0.992 193 E CA 1.270 57.625 56.400 -0.075 0.000 0.804 193 E CB 0.074 29.728 29.700 -0.076 0.000 0.741 193 E HN 0.393 nan 8.360 nan 0.000 0.458 194 Q N 0.217 119.996 119.800 -0.035 0.000 2.137 194 Q HA -0.056 4.283 4.340 -0.002 0.000 0.198 194 Q C 2.388 178.379 176.000 -0.014 0.000 0.960 194 Q CA 0.774 56.581 55.803 0.007 0.000 0.847 194 Q CB -0.165 28.617 28.738 0.074 0.000 0.915 194 Q HN 0.463 nan 8.270 nan 0.000 0.448 195 I N 1.055 121.600 120.570 -0.041 0.000 2.163 195 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 195 I C 2.144 178.240 176.117 -0.035 0.000 1.085 195 I CA 1.361 62.633 61.300 -0.047 0.000 1.347 195 I CB -0.219 37.740 38.000 -0.068 0.000 1.044 195 I HN 0.269 nan 8.210 nan 0.000 0.408 196 E N 0.562 120.739 120.200 -0.037 0.000 2.106 196 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 196 E C 2.158 178.747 176.600 -0.018 0.000 0.984 196 E CA 0.929 57.312 56.400 -0.029 0.000 0.806 196 E CB -0.037 29.643 29.700 -0.033 0.000 0.750 196 E HN 0.350 nan 8.360 nan 0.000 0.458 197 K N 0.843 121.235 120.400 -0.014 0.000 2.148 197 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 197 K C 1.681 178.279 176.600 -0.002 0.000 1.050 197 K CA 0.794 57.078 56.287 -0.004 0.000 0.942 197 K CB 0.117 32.619 32.500 0.004 0.000 0.724 197 K HN 0.112 nan 8.250 nan 0.000 0.446 198 L N 1.147 122.368 121.223 -0.005 0.000 2.592 198 L HA 0.064 4.403 4.340 -0.002 0.000 0.227 198 L C -0.302 176.566 176.870 -0.004 0.000 1.127 198 L CA -0.153 54.685 54.840 -0.003 0.000 0.884 198 L CB -0.171 41.884 42.059 -0.006 0.000 1.065 198 L HN 0.259 nan 8.230 nan 0.000 0.457 199 N N 1.085 119.780 118.700 -0.009 0.000 2.740 199 N HA -0.183 4.556 4.740 -0.002 0.000 0.248 199 N C -0.278 175.227 175.510 -0.009 0.000 1.062 199 N CA 0.854 53.899 53.050 -0.009 0.000 0.704 199 N CB -1.595 36.889 38.487 -0.005 0.000 0.968 199 N HN 0.355 nan 8.380 nan 0.000 0.547 200 I N 1.106 121.668 120.570 -0.013 0.000 2.395 200 I HA 0.206 4.375 4.170 -0.002 0.000 0.289 200 I C -1.519 174.584 176.117 -0.024 0.000 1.023 200 I CA -1.738 59.556 61.300 -0.010 0.000 1.350 200 I CB 0.944 38.938 38.000 -0.010 0.000 1.409 200 I HN -0.160 nan 8.210 nan 0.000 0.507 201 P HA 0.365 nan 4.420 nan 0.000 0.238 201 P C -0.586 176.676 177.300 -0.064 0.000 1.794 201 P CA 0.197 63.269 63.100 -0.047 0.000 1.088 201 P CB 0.027 31.696 31.700 -0.053 0.000 1.923 202 I N 2.323 122.862 120.570 -0.052 0.000 2.465 202 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 202 I C 0.135 176.225 176.117 -0.044 0.000 1.014 202 I CA -0.870 60.399 61.300 -0.051 0.000 1.093 202 I CB 2.186 40.158 38.000 -0.046 0.000 1.267 202 I HN 0.014 nan 8.210 nan 0.000 0.431 203 N N 6.275 124.955 118.700 -0.035 0.000 2.485 203 N HA 0.233 4.972 4.740 -0.002 0.000 0.243 203 N C -1.008 174.499 175.510 -0.005 0.000 0.987 203 N CA -0.369 52.668 53.050 -0.022 0.000 0.940 203 N CB 1.221 39.699 38.487 -0.015 0.000 1.122 203 N HN 0.251 nan 8.380 nan 0.000 0.509 204 V N 4.804 124.710 119.914 -0.013 0.000 2.364 204 V HA 0.034 4.153 4.120 -0.002 0.000 0.252 204 V C 1.469 177.576 176.094 0.021 0.000 1.075 204 V CA -0.219 62.086 62.300 0.008 0.000 1.033 204 V CB 0.322 32.139 31.823 -0.011 0.000 1.116 204 V HN 0.543 nan 8.190 nan 0.000 0.488 205 V N 3.815 123.755 119.914 0.043 0.000 2.488 205 V HA 0.211 4.330 4.120 -0.002 0.000 0.246 205 V C 1.026 177.136 176.094 0.026 0.000 1.046 205 V CA 1.603 63.925 62.300 0.036 0.000 1.053 205 V CB -0.008 31.854 31.823 0.065 0.000 0.679 205 V HN 0.905 nan 8.190 nan 0.000 0.458 206 A N -0.541 122.307 122.820 0.047 0.000 2.574 206 A HA 0.707 5.026 4.320 -0.002 0.000 0.297 206 A C -1.457 176.175 177.584 0.081 0.000 1.062 206 A CA -0.401 51.662 52.037 0.043 0.000 0.686 206 A CB 1.552 20.565 19.000 0.022 0.000 1.285 206 A HN 0.169 nan 8.150 nan 0.000 0.403 207 L N 3.132 124.390 121.223 0.058 0.000 2.317 207 L HA 0.902 5.242 4.340 -0.002 0.000 0.281 207 L C -0.595 176.273 176.870 -0.003 0.000 1.024 207 L CA -0.778 54.075 54.840 0.022 0.000 0.810 207 L CB 1.044 43.081 42.059 -0.036 0.000 1.240 207 L HN 0.784 nan 8.230 nan 0.000 0.427 208 I N 1.198 121.746 120.570 -0.038 0.000 2.934 208 I HA 0.495 4.664 4.170 -0.002 0.000 0.306 208 I C -1.087 174.986 176.117 -0.072 0.000 1.110 208 I CA -0.822 60.452 61.300 -0.044 0.000 1.019 208 I CB 1.993 39.964 38.000 -0.048 0.000 1.227 208 I HN 0.597 nan 8.210 nan 0.000 0.434 209 N N 2.270 120.921 118.700 -0.082 0.000 2.493 209 N HA 0.046 4.785 4.740 -0.002 0.000 0.275 209 N C 0.304 175.738 175.510 -0.126 0.000 1.186 209 N CA -0.072 52.907 53.050 -0.118 0.000 0.978 209 N CB 1.236 39.650 38.487 -0.122 0.000 1.184 209 N HN 0.876 nan 8.380 nan 0.000 0.487 210 D N 0.544 120.852 120.400 -0.154 0.000 2.178 210 D HA -0.185 4.454 4.640 -0.002 0.000 0.201 210 D C 1.609 177.838 176.300 -0.118 0.000 0.980 210 D CA 1.743 55.665 54.000 -0.130 0.000 0.842 210 D CB -0.769 39.945 40.800 -0.143 0.000 0.948 210 D HN 0.694 nan 8.370 nan 0.000 0.472 211 T N -1.709 112.765 114.554 -0.133 0.000 2.737 211 T HA -0.135 4.214 4.350 -0.002 0.000 0.265 211 T C 2.069 176.699 174.700 -0.118 0.000 1.038 211 T CA 1.950 63.976 62.100 -0.123 0.000 1.144 211 T CB -1.132 67.647 68.868 -0.149 0.000 0.866 211 T HN 0.097 nan 8.240 nan 0.000 0.434 212 T N 1.488 115.961 114.554 -0.134 0.000 2.759 212 T HA 0.041 4.390 4.350 -0.002 0.000 0.269 212 T C 2.262 176.888 174.700 -0.123 0.000 1.042 212 T CA 1.353 63.360 62.100 -0.154 0.000 1.140 212 T CB -1.075 67.701 68.868 -0.153 0.000 0.864 212 T HN 0.628 nan 8.240 nan 0.000 0.455 213 G N 1.047 109.785 108.800 -0.104 0.000 2.408 213 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 213 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 213 G C 1.711 176.564 174.900 -0.078 0.000 1.150 213 G CA 1.298 46.342 45.100 -0.093 0.000 0.776 213 G HN 0.446 nan 8.290 nan 0.000 0.542 214 T N 1.186 115.697 114.554 -0.072 0.000 2.746 214 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 214 T C 2.233 176.919 174.700 -0.023 0.000 1.039 214 T CA 1.241 63.311 62.100 -0.050 0.000 1.142 214 T CB -0.229 68.606 68.868 -0.056 0.000 0.866 214 T HN 0.155 nan 8.240 nan 0.000 0.444 215 L N 1.253 122.457 121.223 -0.033 0.000 1.994 215 L HA -0.032 4.307 4.340 -0.002 0.000 0.208 215 L C 2.413 179.318 176.870 0.058 0.000 1.071 215 L CA 1.657 56.499 54.840 0.004 0.000 0.745 215 L CB -0.796 41.224 42.059 -0.064 0.000 0.892 215 L HN 0.075 nan 8.230 nan 0.000 0.431 216 V N 0.015 119.942 119.914 0.023 0.000 2.379 216 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 216 V C 2.790 178.933 176.094 0.081 0.000 1.044 216 V CA 1.458 63.808 62.300 0.084 0.000 1.036 216 V CB -1.186 30.652 31.823 0.026 0.000 0.664 216 V HN 0.605 nan 8.190 nan 0.000 0.453 217 A N -0.389 122.432 122.820 0.001 0.000 1.933 217 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 217 A C 2.438 180.091 177.584 0.114 0.000 1.175 217 A CA 2.255 54.282 52.037 -0.017 0.000 0.628 217 A CB -0.544 18.386 19.000 -0.117 0.000 0.814 217 A HN 0.516 nan 8.150 nan 0.000 0.444 218 S N -0.791 114.967 115.700 0.098 0.000 2.436 218 S HA -0.023 4.446 4.470 -0.002 0.000 0.228 218 S C 1.697 176.391 174.600 0.155 0.000 1.014 218 S CA 0.944 59.220 58.200 0.127 0.000 0.950 218 S CB -0.214 63.037 63.200 0.085 0.000 0.784 218 S HN 0.441 nan 8.310 nan 0.000 0.504 219 L N 0.798 122.119 121.223 0.163 0.000 2.201 219 L HA 0.055 4.394 4.340 -0.002 0.000 0.212 219 L C 1.856 178.857 176.870 0.219 0.000 1.105 219 L CA 1.465 56.399 54.840 0.157 0.000 0.775 219 L CB -0.812 41.355 42.059 0.180 0.000 0.913 219 L HN 0.340 nan 8.230 nan 0.000 0.440 220 Y N 0.031 120.407 120.300 0.127 0.000 2.315 220 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 220 Y C 2.269 178.341 175.900 0.286 0.000 1.154 220 Y CA 2.066 60.272 58.100 0.177 0.000 1.229 220 Y CB -0.153 38.378 38.460 0.118 0.000 0.980 220 Y HN 0.430 nan 8.280 nan 0.000 0.540 221 T N -4.163 110.541 114.554 0.251 0.000 2.971 221 T HA 0.133 4.482 4.350 -0.002 0.000 0.252 221 T C -0.022 174.710 174.700 0.053 0.000 1.022 221 T CA 0.220 62.400 62.100 0.134 0.000 0.980 221 T CB 0.170 69.170 68.868 0.220 0.000 1.044 221 T HN 0.157 nan 8.240 nan 0.000 0.501 222 D N 2.055 122.502 120.400 0.079 0.000 2.420 222 D HA 0.396 5.035 4.640 -0.002 0.000 0.255 222 D C -2.483 173.813 176.300 -0.008 0.000 1.185 222 D CA -2.498 51.528 54.000 0.043 0.000 0.904 222 D CB 2.046 42.916 40.800 0.117 0.000 1.102 222 D HN -0.056 nan 8.370 nan 0.000 0.534 223 P HA 0.007 nan 4.420 nan 0.000 0.239 223 P C 0.551 177.739 177.300 -0.187 0.000 1.184 223 P CA 0.708 63.740 63.100 -0.114 0.000 0.760 223 P CB 0.235 31.868 31.700 -0.113 0.000 0.884 224 Q N -1.655 118.005 119.800 -0.233 0.000 2.280 224 Q HA 0.094 4.433 4.340 -0.002 0.000 0.201 224 Q C 0.048 175.904 176.000 -0.241 0.000 0.890 224 Q CA 0.121 55.708 55.803 -0.361 0.000 0.947 224 Q CB -0.036 28.266 28.738 -0.728 0.000 1.081 224 Q HN 0.125 nan 8.270 nan 0.000 0.502 225 T N 1.092 115.589 114.554 -0.096 0.000 2.853 225 T HA 0.075 4.424 4.350 -0.002 0.000 0.298 225 T C 0.783 175.448 174.700 -0.059 0.000 0.978 225 T CA 0.471 62.568 62.100 -0.005 0.000 1.152 225 T CB 0.735 69.634 68.868 0.052 0.000 0.914 225 T HN 0.160 nan 8.240 nan 0.000 0.539 226 K N 2.098 122.467 120.400 -0.052 0.000 2.440 226 K HA 0.324 4.643 4.320 -0.002 0.000 0.207 226 K C 0.176 176.847 176.600 0.119 0.000 1.112 226 K CA 0.224 56.456 56.287 -0.092 0.000 1.036 226 K CB 0.632 32.832 32.500 -0.500 0.000 0.935 226 K HN 0.510 nan 8.250 nan 0.000 0.564 227 M N -0.258 119.413 119.600 0.119 0.000 2.575 227 M HA 0.382 4.861 4.480 -0.002 0.000 0.284 227 M C -0.855 175.493 176.300 0.080 0.000 1.253 227 M CA -0.956 54.434 55.300 0.149 0.000 0.861 227 M CB 2.553 35.250 32.600 0.161 0.000 1.733 227 M HN -0.012 nan 8.290 nan 0.000 0.462 228 G N 2.350 111.178 108.800 0.048 0.000 2.557 228 G HA2 0.764 4.723 3.960 -0.002 0.000 0.310 228 G HA3 0.764 4.723 3.960 -0.002 0.000 0.310 228 G C -1.186 173.697 174.900 -0.028 0.000 1.328 228 G CA -0.555 44.542 45.100 -0.005 0.000 0.945 228 G HN 0.794 nan 8.290 nan 0.000 0.494 229 I N -0.128 120.415 120.570 -0.045 0.000 2.740 229 I HA 0.696 4.865 4.170 -0.002 0.000 0.303 229 I C -1.110 174.965 176.117 -0.071 0.000 1.044 229 I CA -1.473 59.800 61.300 -0.044 0.000 1.064 229 I CB 2.403 40.421 38.000 0.030 0.000 1.249 229 I HN 0.094 nan 8.210 nan 0.000 0.433 230 I N 5.650 126.190 120.570 -0.051 0.000 2.433 230 I HA 0.455 4.624 4.170 -0.002 0.000 0.292 230 I C -0.390 175.737 176.117 0.016 0.000 1.001 230 I CA -0.611 60.668 61.300 -0.034 0.000 1.119 230 I CB 1.677 39.644 38.000 -0.055 0.000 1.289 230 I HN 0.601 nan 8.210 nan 0.000 0.438 231 I N 5.658 126.244 120.570 0.026 0.000 2.595 231 I HA 0.519 4.688 4.170 -0.002 0.000 0.275 231 I C 0.459 176.583 176.117 0.013 0.000 1.092 231 I CA -0.053 61.273 61.300 0.043 0.000 1.145 231 I CB 1.393 39.441 38.000 0.080 0.000 1.276 231 I HN 0.746 nan 8.210 nan 0.000 0.497 232 G N 2.114 110.927 108.800 0.023 0.000 3.111 232 G HA2 0.141 4.100 3.960 -0.002 0.000 0.158 232 G HA3 0.141 4.100 3.960 -0.002 0.000 0.158 232 G C 0.525 175.458 174.900 0.055 0.000 1.161 232 G CA 0.127 45.245 45.100 0.030 0.000 1.025 232 G HN 0.198 nan 8.290 nan 0.000 0.619 233 T N 0.562 115.153 114.554 0.062 0.000 2.759 233 T HA 0.158 4.507 4.350 -0.002 0.000 0.269 233 T C 1.204 175.967 174.700 0.106 0.000 1.042 233 T CA 1.746 63.906 62.100 0.100 0.000 1.140 233 T CB -0.429 68.495 68.868 0.093 0.000 0.864 233 T HN 0.762 nan 8.240 nan 0.000 0.455 234 G N -0.479 108.356 108.800 0.058 0.000 3.016 234 G HA2 0.601 4.560 3.960 -0.002 0.000 0.270 234 G HA3 0.601 4.560 3.960 -0.002 0.000 0.270 234 G C -1.707 173.241 174.900 0.080 0.000 1.352 234 G CA -0.472 44.678 45.100 0.084 0.000 1.060 234 G HN 0.150 nan 8.290 nan 0.000 0.538 235 V N 0.992 120.971 119.914 0.108 0.000 2.623 235 V HA 0.659 4.778 4.120 -0.002 0.000 0.304 235 V C -0.717 175.469 176.094 0.153 0.000 1.054 235 V CA -0.678 61.706 62.300 0.140 0.000 0.882 235 V CB 1.795 33.707 31.823 0.149 0.000 1.002 235 V HN 0.914 nan 8.190 nan 0.000 0.424 236 N N 2.555 121.271 118.700 0.026 0.000 3.227 236 N HA 0.764 5.503 4.740 -0.002 0.000 0.241 236 N C -0.835 174.354 175.510 -0.535 0.000 1.480 236 N CA 0.270 53.140 53.050 -0.300 0.000 0.886 236 N CB 2.248 40.612 38.487 -0.204 0.000 1.406 236 N HN 0.897 nan 8.380 nan 0.000 0.514 237 G N -0.864 107.382 108.800 -0.924 0.000 2.704 237 G HA2 0.846 4.805 3.960 -0.002 0.000 0.293 237 G HA3 0.846 4.805 3.960 -0.002 0.000 0.293 237 G C -1.804 172.949 174.900 -0.245 0.000 1.421 237 G CA -0.054 44.757 45.100 -0.482 0.000 0.870 237 G HN 0.665 nan 8.290 nan 0.000 0.492 238 A N -0.069 122.721 122.820 -0.050 0.000 2.469 238 A HA 1.040 5.359 4.320 -0.002 0.000 0.299 238 A C -1.013 176.675 177.584 0.173 0.000 1.098 238 A CA -0.794 51.256 52.037 0.021 0.000 0.737 238 A CB 1.493 20.426 19.000 -0.111 0.000 1.312 238 A HN 2.088 nan 8.150 nan 0.000 0.414 239 Y N -2.117 118.142 120.300 -0.068 0.000 2.750 239 Y HA 0.697 5.246 4.550 -0.002 0.000 0.335 239 Y C -1.962 173.923 175.900 -0.025 0.000 1.252 239 Y CA -1.467 56.649 58.100 0.027 0.000 1.064 239 Y CB 0.867 39.416 38.460 0.147 0.000 1.321 239 Y HN 0.528 nan 8.280 nan 0.000 0.451 240 Y N 2.132 122.416 120.300 -0.026 0.000 2.335 240 Y HA 0.323 4.872 4.550 -0.002 0.000 0.339 240 Y C 0.271 176.099 175.900 -0.121 0.000 0.987 240 Y CA -0.189 57.826 58.100 -0.141 0.000 1.140 240 Y CB 1.049 39.595 38.460 0.143 0.000 1.173 240 Y HN 0.654 nan 8.280 nan 0.000 0.486 241 D N 0.956 121.239 120.400 -0.195 0.000 2.530 241 D HA 0.408 5.047 4.640 -0.002 0.000 0.282 241 D C -1.147 175.197 176.300 0.074 0.000 1.204 241 D CA -0.226 53.801 54.000 0.046 0.000 1.093 241 D CB 2.012 42.806 40.800 -0.011 0.000 1.154 241 D HN 0.339 nan 8.370 nan 0.000 0.593 242 V N 0.769 120.717 119.914 0.057 0.000 2.680 242 V HA 0.170 4.289 4.120 -0.002 0.000 0.309 242 V C 1.284 177.375 176.094 -0.005 0.000 1.052 242 V CA -0.578 61.742 62.300 0.033 0.000 0.908 242 V CB 1.799 33.654 31.823 0.052 0.000 1.001 242 V HN 0.445 nan 8.190 nan 0.000 0.431 243 V N 4.448 124.348 119.914 -0.024 0.000 2.324 243 V HA -0.195 3.925 4.120 -0.002 0.000 0.250 243 V C 2.548 178.633 176.094 -0.016 0.000 1.060 243 V CA 2.834 65.112 62.300 -0.036 0.000 1.042 243 V CB -0.683 31.122 31.823 -0.031 0.000 0.650 243 V HN 1.132 nan 8.190 nan 0.000 0.450 244 S N 0.795 116.494 115.700 -0.001 0.000 2.419 244 S HA -0.118 4.351 4.470 -0.002 0.000 0.235 244 S C 1.828 176.432 174.600 0.006 0.000 1.019 244 S CA 1.343 59.546 58.200 0.005 0.000 0.982 244 S CB -0.692 62.514 63.200 0.010 0.000 0.789 244 S HN 0.609 nan 8.310 nan 0.000 0.490 245 G N 0.563 109.369 108.800 0.010 0.000 3.088 245 G HA2 0.409 4.368 3.960 -0.002 0.000 0.212 245 G HA3 0.409 4.368 3.960 -0.002 0.000 0.212 245 G C 0.327 175.234 174.900 0.012 0.000 1.173 245 G CA -0.344 44.767 45.100 0.017 0.000 0.779 245 G HN 0.582 nan 8.290 nan 0.000 0.540 246 I N 0.710 121.277 120.570 -0.005 0.000 2.503 246 I HA 0.201 4.370 4.170 -0.002 0.000 0.277 246 I C 1.148 177.258 176.117 -0.012 0.000 1.078 246 I CA -0.288 61.001 61.300 -0.018 0.000 1.184 246 I CB 1.520 39.485 38.000 -0.058 0.000 1.353 246 I HN 0.123 nan 8.210 nan 0.000 0.490 247 E N 5.519 125.718 120.200 -0.002 0.000 2.110 247 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 247 E C 1.935 178.537 176.600 0.003 0.000 0.988 247 E CA 1.319 57.720 56.400 0.002 0.000 0.804 247 E CB 0.286 29.989 29.700 0.004 0.000 0.745 247 E HN 0.664 nan 8.360 nan 0.000 0.458 248 K N 0.231 120.631 120.400 0.001 0.000 2.442 248 K HA -0.105 4.214 4.320 -0.002 0.000 0.198 248 K C 1.714 178.320 176.600 0.011 0.000 1.042 248 K CA 0.909 57.199 56.287 0.006 0.000 0.958 248 K CB -0.060 32.443 32.500 0.005 0.000 0.766 248 K HN 0.234 nan 8.250 nan 0.000 0.474 249 L N 1.457 122.682 121.223 0.003 0.000 2.567 249 L HA 0.110 4.450 4.340 -0.002 0.000 0.225 249 L C 0.160 177.047 176.870 0.029 0.000 1.119 249 L CA -0.117 54.735 54.840 0.020 0.000 0.871 249 L CB -0.030 42.022 42.059 -0.011 0.000 1.036 249 L HN 0.212 nan 8.230 nan 0.000 0.459 250 E N 0.396 120.607 120.200 0.018 0.000 2.465 250 E HA 0.101 4.450 4.350 -0.002 0.000 0.260 250 E C 1.151 177.766 176.600 0.024 0.000 0.980 250 E CA 0.705 57.117 56.400 0.019 0.000 0.927 250 E CB 0.348 30.056 29.700 0.013 0.000 0.934 250 E HN 0.319 nan 8.360 nan 0.000 0.459 251 G N 2.703 111.518 108.800 0.026 0.000 2.184 251 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.264 251 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.264 251 G C 0.517 175.436 174.900 0.032 0.000 0.975 251 G CA 0.155 45.270 45.100 0.025 0.000 0.642 251 G HN 0.444 nan 8.290 nan 0.000 0.536 252 L N -0.156 121.096 121.223 0.048 0.000 2.693 252 L HA 0.572 4.911 4.340 -0.002 0.000 0.235 252 L C 1.095 178.017 176.870 0.088 0.000 1.127 252 L CA 0.299 55.178 54.840 0.065 0.000 0.914 252 L CB 0.374 42.484 42.059 0.085 0.000 1.193 252 L HN 0.315 nan 8.230 nan 0.000 0.502 253 L N 0.680 121.953 121.223 0.083 0.000 2.334 253 L HA 0.456 4.795 4.340 -0.002 0.000 0.275 253 L C -2.035 174.876 176.870 0.068 0.000 1.036 253 L CA -1.786 53.121 54.840 0.111 0.000 0.807 253 L CB 1.464 43.592 42.059 0.116 0.000 1.231 253 L HN -0.095 nan 8.230 nan 0.000 0.438 254 P HA 0.110 nan 4.420 nan 0.000 0.276 254 P C 0.081 177.402 177.300 0.034 0.000 1.252 254 P CA -0.499 62.619 63.100 0.031 0.000 0.802 254 P CB 0.849 32.556 31.700 0.011 0.000 1.035 255 E N 0.593 120.805 120.200 0.020 0.000 2.106 255 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 255 E C 0.877 177.488 176.600 0.019 0.000 0.984 255 E CA 1.312 57.723 56.400 0.018 0.000 0.806 255 E CB -0.214 29.492 29.700 0.010 0.000 0.750 255 E HN 0.484 nan 8.360 nan 0.000 0.458 256 D N 0.065 120.476 120.400 0.018 0.000 2.384 256 D HA -0.138 4.501 4.640 -0.002 0.000 0.222 256 D C 0.494 176.810 176.300 0.027 0.000 0.976 256 D CA 0.640 54.651 54.000 0.018 0.000 0.915 256 D CB -0.264 40.544 40.800 0.013 0.000 0.896 256 D HN 0.231 nan 8.370 nan 0.000 0.523 257 I N 0.901 121.497 120.570 0.043 0.000 2.388 257 I HA 0.416 4.585 4.170 -0.002 0.000 0.281 257 I C 0.946 177.085 176.117 0.036 0.000 1.046 257 I CA -0.841 60.490 61.300 0.051 0.000 1.187 257 I CB 1.470 39.533 38.000 0.106 0.000 1.351 257 I HN -0.060 nan 8.210 nan 0.000 0.472 258 G N 6.057 114.868 108.800 0.018 0.000 2.557 258 G HA2 0.359 4.318 3.960 -0.002 0.000 0.292 258 G HA3 0.359 4.318 3.960 -0.002 0.000 0.292 258 G C -1.608 173.296 174.900 0.007 0.000 1.237 258 G CA -1.011 44.096 45.100 0.012 0.000 0.978 258 G HN 0.341 nan 8.290 nan 0.000 0.498 259 P HA -0.032 nan 4.420 nan 0.000 0.220 259 P C 0.471 177.773 177.300 0.003 0.000 1.148 259 P CA 0.988 64.091 63.100 0.005 0.000 0.803 259 P CB 0.319 32.024 31.700 0.007 0.000 0.782 260 D N -0.902 119.499 120.400 0.002 0.000 2.339 260 D HA 0.020 4.659 4.640 -0.002 0.000 0.217 260 D C 0.642 176.935 176.300 -0.012 0.000 1.050 260 D CA 0.333 54.334 54.000 0.002 0.000 0.856 260 D CB -0.232 40.572 40.800 0.005 0.000 0.922 260 D HN 0.077 nan 8.370 nan 0.000 0.518 261 S N 1.764 117.451 115.700 -0.021 0.000 2.549 261 S HA 0.192 4.661 4.470 -0.002 0.000 0.283 261 S C -2.375 172.190 174.600 -0.058 0.000 1.320 261 S CA -1.290 56.881 58.200 -0.049 0.000 1.058 261 S CB 0.785 63.965 63.200 -0.033 0.000 0.882 261 S HN -0.152 nan 8.310 nan 0.000 0.498 262 P HA 0.219 nan 4.420 nan 0.000 0.269 262 P C -0.747 176.546 177.300 -0.012 0.000 1.217 262 P CA -0.163 62.892 63.100 -0.075 0.000 0.783 262 P CB 0.299 31.782 31.700 -0.362 0.000 0.898 263 M N 1.695 121.322 119.600 0.045 0.000 2.206 263 M HA 0.574 5.053 4.480 -0.002 0.000 0.272 263 M C -1.350 174.848 176.300 -0.170 0.000 1.012 263 M CA -0.723 54.523 55.300 -0.091 0.000 0.986 263 M CB 1.426 33.894 32.600 -0.220 0.000 1.740 263 M HN 0.355 nan 8.290 nan 0.000 0.472 264 A N 5.238 127.874 122.820 -0.306 0.000 2.462 264 A HA 0.641 4.960 4.320 -0.002 0.000 0.243 264 A C -0.564 176.723 177.584 -0.495 0.000 1.076 264 A CA -0.137 51.535 52.037 -0.608 0.000 0.773 264 A CB 0.026 18.605 19.000 -0.701 0.000 1.010 264 A HN 0.771 nan 8.150 nan 0.000 0.493 265 I N 2.613 122.849 120.570 -0.557 0.000 2.418 265 I HA 0.167 4.336 4.170 -0.002 0.000 0.287 265 I C -0.201 175.780 176.117 -0.227 0.000 1.008 265 I CA -0.695 60.369 61.300 -0.394 0.000 1.104 265 I CB 1.527 39.256 38.000 -0.451 0.000 1.264 265 I HN 0.765 nan 8.210 nan 0.000 0.438 266 N N 5.020 123.625 118.700 -0.159 0.000 2.415 266 N HA 0.093 4.832 4.740 -0.002 0.000 0.250 266 N C 0.795 176.278 175.510 -0.044 0.000 1.127 266 N CA -0.117 52.867 53.050 -0.109 0.000 0.945 266 N CB 0.697 39.120 38.487 -0.107 0.000 1.196 266 N HN 0.557 nan 8.380 nan 0.000 0.499 267 C N 1.866 121.162 119.300 -0.006 0.000 2.432 267 C HA 0.027 4.486 4.460 -0.002 0.000 0.280 267 C C 0.653 175.684 174.990 0.068 0.000 1.353 267 C CA -0.007 59.066 59.018 0.091 0.000 1.766 267 C CB -1.064 26.800 27.740 0.207 0.000 1.924 267 C HN 0.754 nan 8.230 nan 0.000 0.509 268 E N -0.572 119.614 120.200 -0.024 0.000 2.360 268 E HA -0.256 4.093 4.350 -0.002 0.000 0.238 268 E C 0.279 176.976 176.600 0.162 0.000 1.186 268 E CA 0.790 57.203 56.400 0.023 0.000 0.719 268 E CB -1.866 27.857 29.700 0.037 0.000 1.236 268 E HN 0.990 nan 8.360 nan 0.000 0.386 269 Y N -2.915 117.499 120.300 0.190 0.000 2.578 269 Y HA 0.287 4.836 4.550 -0.002 0.000 0.297 269 Y C 1.926 178.054 175.900 0.379 0.000 1.176 269 Y CA 0.078 58.336 58.100 0.263 0.000 1.315 269 Y CB -0.075 38.599 38.460 0.356 0.000 1.031 269 Y HN 0.041 nan 8.280 nan 0.000 0.524 270 G N 1.259 110.383 108.800 0.541 0.000 2.485 270 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.221 270 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.221 270 G C 1.739 176.875 174.900 0.392 0.000 1.115 270 G CA 1.147 46.545 45.100 0.498 0.000 0.751 270 G HN 0.570 nan 8.290 nan 0.000 0.567 271 S N -0.309 115.563 115.700 0.286 0.000 2.515 271 S HA 0.114 4.583 4.470 -0.002 0.000 0.231 271 S C 0.917 175.594 174.600 0.129 0.000 0.987 271 S CA -0.438 57.869 58.200 0.178 0.000 0.936 271 S CB -0.360 62.916 63.200 0.127 0.000 0.766 271 S HN 0.235 nan 8.310 nan 0.000 0.528 272 F N 3.763 123.678 119.950 -0.057 0.000 2.607 272 F HA 0.238 4.764 4.527 -0.001 0.000 0.374 272 F C 0.724 176.389 175.800 -0.224 0.000 1.104 272 F CA 0.130 57.911 58.000 -0.365 0.000 1.296 272 F CB -0.340 37.978 39.000 -1.136 0.000 1.085 272 F HN 0.279 nan 8.300 nan 0.000 0.584 273 D N 3.641 123.485 120.400 -0.926 0.000 2.775 273 D HA -0.250 4.389 4.640 -0.002 0.000 0.235 273 D C 0.635 176.687 176.300 -0.413 0.000 1.120 273 D CA 0.834 54.317 54.000 -0.862 0.000 0.708 273 D CB -1.424 38.611 40.800 -1.275 0.000 1.084 273 D HN 0.693 nan 8.370 nan 0.000 0.434 274 N N 0.085 118.597 118.700 -0.313 0.000 2.364 274 N HA -0.118 4.621 4.740 -0.002 0.000 0.183 274 N C 1.303 176.381 175.510 -0.721 0.000 1.022 274 N CA 1.112 53.952 53.050 -0.350 0.000 0.883 274 N CB 0.012 38.389 38.487 -0.184 0.000 0.965 274 N HN 0.528 nan 8.380 nan 0.000 0.438 275 E N 0.031 119.941 120.200 -0.483 0.000 2.338 275 E HA -0.079 4.270 4.350 -0.002 0.000 0.197 275 E C -0.314 176.039 176.600 -0.411 0.000 1.007 275 E CA 0.344 56.498 56.400 -0.410 0.000 0.849 275 E CB -0.277 29.304 29.700 -0.198 0.000 0.774 275 E HN 0.315 nan 8.360 nan 0.000 0.506 276 H N -1.612 117.366 119.070 -0.152 0.000 2.819 276 H HA -0.164 4.391 4.556 -0.002 0.000 0.323 276 H C 0.390 175.628 175.328 -0.150 0.000 1.243 276 H CA 0.818 56.779 56.048 -0.146 0.000 1.163 276 H CB -2.022 27.679 29.762 -0.102 0.000 1.493 276 H HN 0.235 nan 8.280 nan 0.000 0.434 277 L N -1.182 119.963 121.223 -0.131 0.000 2.515 277 L HA 0.097 4.436 4.340 -0.002 0.000 0.223 277 L C 1.760 178.508 176.870 -0.203 0.000 1.079 277 L CA 0.563 55.292 54.840 -0.184 0.000 0.857 277 L CB 0.547 42.427 42.059 -0.298 0.000 1.050 277 L HN 0.170 nan 8.230 nan 0.000 0.476 278 V N -1.696 118.112 119.914 -0.178 0.000 3.245 278 V HA 0.151 4.270 4.120 -0.002 0.000 0.246 278 V C 0.787 176.863 176.094 -0.029 0.000 1.487 278 V CA -0.291 61.948 62.300 -0.101 0.000 1.154 278 V CB 0.775 32.573 31.823 -0.041 0.000 0.971 278 V HN 0.029 nan 8.190 nan 0.000 0.443 279 L N 3.409 124.609 121.223 -0.039 0.000 2.439 279 L HA 0.248 4.587 4.340 -0.002 0.000 0.269 279 L C -1.736 175.133 176.870 -0.002 0.000 1.179 279 L CA -1.076 53.784 54.840 0.034 0.000 0.828 279 L CB 0.438 42.526 42.059 0.047 0.000 1.106 279 L HN 0.128 nan 8.230 nan 0.000 0.467 280 P HA 0.119 nan 4.420 nan 0.000 0.220 280 P C -0.565 176.679 177.300 -0.094 0.000 1.806 280 P CA -0.268 62.803 63.100 -0.048 0.000 0.976 280 P CB -0.093 31.582 31.700 -0.040 0.000 1.952 281 R N 0.889 121.331 120.500 -0.096 0.000 2.522 281 R HA 0.181 4.520 4.340 -0.002 0.000 0.284 281 R C 1.164 177.361 176.300 -0.170 0.000 1.032 281 R CA 0.603 56.623 56.100 -0.133 0.000 1.049 281 R CB 0.218 30.408 30.300 -0.183 0.000 0.956 281 R HN 0.341 nan 8.270 nan 0.000 0.422 282 T N -1.766 112.677 114.554 -0.185 0.000 2.937 282 T HA 0.214 4.563 4.350 -0.002 0.000 0.283 282 T C 1.158 175.719 174.700 -0.232 0.000 1.012 282 T CA -1.030 60.934 62.100 -0.226 0.000 0.997 282 T CB 1.430 70.152 68.868 -0.244 0.000 1.136 282 T HN 0.618 nan 8.240 nan 0.000 0.551 283 K N -0.380 119.797 120.400 -0.371 0.000 2.283 283 K HA -0.127 4.192 4.320 -0.002 0.000 0.202 283 K C 1.379 177.755 176.600 -0.372 0.000 1.048 283 K CA 1.288 57.342 56.287 -0.387 0.000 0.948 283 K CB -0.643 31.577 32.500 -0.466 0.000 0.742 283 K HN 0.650 nan 8.250 nan 0.000 0.458 284 Y N 2.504 122.799 120.300 -0.008 0.000 2.263 284 Y HA -0.083 4.466 4.550 -0.001 0.000 0.292 284 Y C 1.973 177.885 175.900 0.021 0.000 1.130 284 Y CA 1.015 59.139 58.100 0.039 0.000 1.179 284 Y CB -0.374 38.161 38.460 0.125 0.000 0.998 284 Y HN 0.114 nan 8.280 nan 0.000 0.532 285 D N -0.201 120.257 120.400 0.097 0.000 2.144 285 D HA -0.133 4.506 4.640 -0.002 0.000 0.200 285 D C 2.330 178.611 176.300 -0.031 0.000 0.978 285 D CA 1.231 55.249 54.000 0.030 0.000 0.833 285 D CB -0.255 40.532 40.800 -0.023 0.000 0.961 285 D HN 0.196 nan 8.370 nan 0.000 0.470 286 V N 1.711 121.577 119.914 -0.080 0.000 2.255 286 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 286 V C 2.602 178.678 176.094 -0.030 0.000 1.051 286 V CA 1.263 63.506 62.300 -0.094 0.000 1.018 286 V CB -0.394 31.355 31.823 -0.123 0.000 0.641 286 V HN 0.157 nan 8.190 nan 0.000 0.445 287 I N -0.506 120.061 120.570 -0.006 0.000 2.163 287 I HA -0.291 3.879 4.170 -0.002 0.000 0.243 287 I C 2.315 178.474 176.117 0.070 0.000 1.085 287 I CA 1.854 63.174 61.300 0.035 0.000 1.347 287 I CB -0.369 37.662 38.000 0.052 0.000 1.044 287 I HN 0.242 nan 8.210 nan 0.000 0.408 288 I N 0.671 121.293 120.570 0.087 0.000 2.151 288 I HA -0.359 3.810 4.170 -0.002 0.000 0.243 288 I C 2.300 178.505 176.117 0.146 0.000 1.080 288 I CA 1.944 63.328 61.300 0.140 0.000 1.339 288 I CB -0.464 37.624 38.000 0.147 0.000 1.039 288 I HN 0.325 nan 8.210 nan 0.000 0.409 289 D N 0.832 121.274 120.400 0.070 0.000 2.097 289 D HA -0.207 4.432 4.640 -0.002 0.000 0.195 289 D C 2.066 178.421 176.300 0.092 0.000 0.989 289 D CA 1.480 55.520 54.000 0.068 0.000 0.827 289 D CB 0.002 40.815 40.800 0.022 0.000 0.966 289 D HN 0.300 nan 8.370 nan 0.000 0.456 290 E N -0.176 120.066 120.200 0.070 0.000 2.153 290 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 290 E C 1.585 178.242 176.600 0.095 0.000 0.988 290 E CA 0.901 57.343 56.400 0.070 0.000 0.811 290 E CB -0.032 29.695 29.700 0.045 0.000 0.746 290 E HN 0.516 nan 8.360 nan 0.000 0.466 291 E N 0.629 120.903 120.200 0.122 0.000 2.474 291 E HA 0.017 4.366 4.350 -0.002 0.000 0.195 291 E C 0.360 177.083 176.600 0.204 0.000 1.039 291 E CA -0.160 56.328 56.400 0.148 0.000 0.881 291 E CB 0.561 30.347 29.700 0.144 0.000 0.970 291 E HN 0.077 nan 8.360 nan 0.000 0.486 292 S N 0.521 116.352 115.700 0.218 0.000 2.669 292 S HA 0.189 4.658 4.470 -0.002 0.000 0.270 292 S C -1.874 172.832 174.600 0.176 0.000 1.225 292 S CA -1.254 57.102 58.200 0.259 0.000 0.991 292 S CB 1.229 64.607 63.200 0.296 0.000 0.987 292 S HN -0.255 nan 8.310 nan 0.000 0.552 293 P HA 0.032 nan 4.420 nan 0.000 0.220 293 P C 0.117 177.495 177.300 0.130 0.000 1.148 293 P CA 0.975 64.147 63.100 0.119 0.000 0.803 293 P CB 0.145 31.900 31.700 0.091 0.000 0.782 294 R N -0.802 119.786 120.500 0.146 0.000 2.564 294 R HA 0.344 4.683 4.340 -0.002 0.000 0.282 294 R C -2.728 173.645 176.300 0.123 0.000 1.573 294 R CA -2.206 53.976 56.100 0.136 0.000 1.588 294 R CB 0.316 30.709 30.300 0.155 0.000 1.154 294 R HN 0.121 nan 8.270 nan 0.000 0.606 295 P HA 0.095 nan 4.420 nan 0.000 0.268 295 P C 0.899 178.254 177.300 0.091 0.000 1.205 295 P CA 0.684 63.843 63.100 0.099 0.000 0.771 295 P CB 0.787 32.539 31.700 0.087 0.000 0.858 296 G N 0.909 109.769 108.800 0.101 0.000 2.175 296 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.244 296 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.244 296 G C -0.013 174.925 174.900 0.063 0.000 0.982 296 G CA -0.226 44.927 45.100 0.087 0.000 0.641 296 G HN 0.580 nan 8.290 nan 0.000 0.527 297 Q N -0.813 119.035 119.800 0.080 0.000 2.351 297 Q HA 0.628 4.967 4.340 -0.002 0.000 0.273 297 Q C 0.130 176.181 176.000 0.085 0.000 1.077 297 Q CA -0.955 54.894 55.803 0.076 0.000 0.843 297 Q CB 1.143 29.936 28.738 0.091 0.000 1.367 297 Q HN 0.178 nan 8.270 nan 0.000 0.449 298 Q N -0.792 119.064 119.800 0.094 0.000 2.453 298 Q HA -0.282 4.057 4.340 -0.002 0.000 0.294 298 Q C 0.413 176.469 176.000 0.093 0.000 1.295 298 Q CA 0.831 56.703 55.803 0.115 0.000 0.853 298 Q CB -2.037 26.776 28.738 0.125 0.000 1.193 298 Q HN 0.892 nan 8.270 nan 0.000 0.461 299 A N -0.143 122.739 122.820 0.102 0.000 1.883 299 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 299 A C 1.569 179.240 177.584 0.146 0.000 1.186 299 A CA 1.590 53.690 52.037 0.104 0.000 0.624 299 A CB -0.511 18.566 19.000 0.128 0.000 0.822 299 A HN 0.429 nan 8.150 nan 0.000 0.444 300 F N 0.803 120.778 119.950 0.041 0.000 2.113 300 F HA -0.113 4.413 4.527 -0.002 0.000 0.297 300 F C 2.236 178.120 175.800 0.139 0.000 1.103 300 F CA 1.971 60.043 58.000 0.121 0.000 1.248 300 F CB -0.403 38.742 39.000 0.241 0.000 0.999 300 F HN 0.467 nan 8.300 nan 0.000 0.475 301 E N 0.282 120.580 120.200 0.163 0.000 2.110 301 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 301 E C 2.072 178.644 176.600 -0.046 0.000 0.988 301 E CA 1.436 57.873 56.400 0.062 0.000 0.804 301 E CB -0.182 29.629 29.700 0.185 0.000 0.745 301 E HN 0.425 nan 8.360 nan 0.000 0.458 302 K N -0.240 120.016 120.400 -0.240 0.000 2.209 302 K HA -0.068 4.251 4.320 -0.002 0.000 0.204 302 K C 2.020 178.437 176.600 -0.304 0.000 1.048 302 K CA 1.448 57.294 56.287 -0.735 0.000 0.940 302 K CB -0.022 32.122 32.500 -0.593 0.000 0.729 302 K HN 0.291 nan 8.250 nan 0.000 0.451 303 M N -0.156 119.381 119.600 -0.105 0.000 2.506 303 M HA -0.058 4.421 4.480 -0.002 0.000 0.260 303 M C 1.583 177.899 176.300 0.028 0.000 1.104 303 M CA 1.208 56.506 55.300 -0.003 0.000 1.112 303 M CB 0.192 32.804 32.600 0.021 0.000 1.401 303 M HN 0.238 nan 8.290 nan 0.000 0.473 304 T N -4.320 110.229 114.554 -0.009 0.000 2.980 304 T HA 0.155 4.504 4.350 -0.002 0.000 0.252 304 T C 0.936 175.673 174.700 0.062 0.000 0.962 304 T CA 0.096 62.184 62.100 -0.021 0.000 0.932 304 T CB -0.062 68.664 68.868 -0.236 0.000 1.188 304 T HN 0.273 nan 8.240 nan 0.000 0.500 305 S N 0.460 116.266 115.700 0.177 0.000 2.693 305 S HA 0.622 5.091 4.470 -0.002 0.000 0.276 305 S C 1.657 176.384 174.600 0.212 0.000 1.192 305 S CA -0.068 58.249 58.200 0.195 0.000 0.994 305 S CB 0.968 64.331 63.200 0.272 0.000 1.012 305 S HN 0.355 nan 8.310 nan 0.000 0.550 306 G N -0.411 108.463 108.800 0.125 0.000 2.471 306 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.219 306 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.219 306 G C 0.994 175.944 174.900 0.083 0.000 1.125 306 G CA 0.395 45.548 45.100 0.089 0.000 0.775 306 G HN 0.813 nan 8.290 nan 0.000 0.548 307 Y N 0.107 120.353 120.300 -0.091 0.000 2.403 307 Y HA -0.053 4.496 4.550 -0.002 0.000 0.291 307 Y C 1.718 177.422 175.900 -0.326 0.000 1.143 307 Y CA 1.158 59.064 58.100 -0.324 0.000 1.257 307 Y CB 0.197 38.259 38.460 -0.664 0.000 0.984 307 Y HN 0.313 nan 8.280 nan 0.000 0.550 308 Y N -2.553 117.895 120.300 0.247 0.000 2.444 308 Y HA 0.135 4.684 4.550 -0.002 0.000 0.252 308 Y C 1.819 177.781 175.900 0.104 0.000 1.091 308 Y CA -0.132 58.108 58.100 0.232 0.000 1.276 308 Y CB -0.170 38.444 38.460 0.257 0.000 1.170 308 Y HN -0.084 nan 8.280 nan 0.000 0.517 309 L N -0.597 120.741 121.223 0.192 0.000 2.093 309 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 309 L C 2.476 179.390 176.870 0.073 0.000 1.085 309 L CA 1.566 56.475 54.840 0.114 0.000 0.755 309 L CB -0.849 41.239 42.059 0.049 0.000 0.904 309 L HN 0.369 nan 8.230 nan 0.000 0.435 310 G N -0.329 108.507 108.800 0.059 0.000 2.421 310 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 310 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 310 G C 1.461 176.319 174.900 -0.071 0.000 1.143 310 G CA 0.619 45.724 45.100 0.008 0.000 0.784 310 G HN 0.315 nan 8.290 nan 0.000 0.541 311 E N 0.619 120.767 120.200 -0.088 0.000 2.150 311 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 311 E C 2.345 178.905 176.600 -0.066 0.000 0.985 311 E CA 0.607 56.895 56.400 -0.187 0.000 0.814 311 E CB -0.316 29.163 29.700 -0.367 0.000 0.752 311 E HN 0.519 nan 8.360 nan 0.000 0.466 312 I N 0.290 120.876 120.570 0.026 0.000 2.226 312 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 312 I C 2.625 178.702 176.117 -0.065 0.000 1.100 312 I CA 1.441 62.768 61.300 0.044 0.000 1.374 312 I CB -0.331 37.731 38.000 0.105 0.000 1.057 312 I HN 0.294 nan 8.210 nan 0.000 0.413 313 M N 0.693 120.250 119.600 -0.072 0.000 2.117 313 M HA -0.241 4.238 4.480 -0.002 0.000 0.262 313 M C 2.541 178.803 176.300 -0.063 0.000 1.065 313 M CA 1.712 56.959 55.300 -0.088 0.000 1.114 313 M CB -0.210 32.379 32.600 -0.018 0.000 1.361 313 M HN 0.068 nan 8.290 nan 0.000 0.408 314 R N 0.475 120.933 120.500 -0.069 0.000 2.083 314 R HA -0.158 4.181 4.340 -0.002 0.000 0.237 314 R C 2.026 178.317 176.300 -0.016 0.000 1.137 314 R CA 1.843 57.908 56.100 -0.058 0.000 0.951 314 R CB -0.465 29.756 30.300 -0.133 0.000 0.851 314 R HN 0.482 nan 8.270 nan 0.000 0.434 315 L N 0.100 121.312 121.223 -0.019 0.000 2.093 315 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 315 L C 2.437 179.326 176.870 0.032 0.000 1.085 315 L CA 0.703 55.583 54.840 0.066 0.000 0.755 315 L CB -0.244 41.913 42.059 0.164 0.000 0.904 315 L HN 0.066 nan 8.230 nan 0.000 0.435 316 V N 0.145 119.908 119.914 -0.251 0.000 2.295 316 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 316 V C 2.393 178.430 176.094 -0.095 0.000 1.049 316 V CA 1.686 63.736 62.300 -0.417 0.000 1.024 316 V CB -0.425 31.065 31.823 -0.555 0.000 0.648 316 V HN 0.351 nan 8.190 nan 0.000 0.447 317 L N -0.849 120.355 121.223 -0.031 0.000 2.083 317 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 317 L C 2.427 179.370 176.870 0.121 0.000 1.083 317 L CA 1.260 56.126 54.840 0.043 0.000 0.752 317 L CB -0.515 41.652 42.059 0.180 0.000 0.899 317 L HN 0.353 nan 8.230 nan 0.000 0.433 318 L N -0.012 121.300 121.223 0.149 0.000 2.131 318 L HA -0.161 4.178 4.340 -0.002 0.000 0.206 318 L C 2.034 179.047 176.870 0.238 0.000 1.087 318 L CA 1.696 56.660 54.840 0.208 0.000 0.767 318 L CB -0.556 41.590 42.059 0.146 0.000 0.917 318 L HN 0.175 nan 8.230 nan 0.000 0.441 319 D N -0.475 120.050 120.400 0.210 0.000 2.104 319 D HA -0.229 4.411 4.640 -0.002 0.000 0.194 319 D C 2.158 178.580 176.300 0.204 0.000 0.994 319 D CA 1.734 55.870 54.000 0.227 0.000 0.830 319 D CB -0.160 40.849 40.800 0.348 0.000 0.959 319 D HN 0.420 nan 8.370 nan 0.000 0.452 320 L N -0.588 120.735 121.223 0.168 0.000 2.083 320 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 320 L C 2.385 179.355 176.870 0.167 0.000 1.083 320 L CA 1.086 56.036 54.840 0.185 0.000 0.752 320 L CB -0.598 41.480 42.059 0.033 0.000 0.899 320 L HN 0.175 nan 8.230 nan 0.000 0.433 321 Y N 1.100 121.413 120.300 0.021 0.000 2.163 321 Y HA -0.266 4.283 4.550 -0.001 0.000 0.288 321 Y C 2.275 178.200 175.900 0.043 0.000 1.136 321 Y CA 1.697 59.815 58.100 0.029 0.000 1.147 321 Y CB -0.259 38.265 38.460 0.106 0.000 0.987 321 Y HN 0.172 nan 8.280 nan 0.000 0.509 322 D N -0.522 119.861 120.400 -0.028 0.000 2.178 322 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 322 D C 1.923 178.132 176.300 -0.152 0.000 0.980 322 D CA 1.633 55.568 54.000 -0.108 0.000 0.842 322 D CB -0.182 40.666 40.800 0.080 0.000 0.948 322 D HN 0.326 nan 8.370 nan 0.000 0.472 323 S N -1.120 114.537 115.700 -0.073 0.000 2.593 323 S HA 0.289 4.758 4.470 -0.002 0.000 0.217 323 S C 1.517 175.878 174.600 -0.399 0.000 0.966 323 S CA 0.491 58.627 58.200 -0.107 0.000 0.914 323 S CB 0.817 64.108 63.200 0.151 0.000 0.776 323 S HN 0.431 nan 8.310 nan 0.000 0.523 324 G N 0.571 109.139 108.800 -0.387 0.000 2.157 324 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.239 324 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.239 324 G C 0.455 175.093 174.900 -0.436 0.000 0.982 324 G CA 0.086 44.915 45.100 -0.450 0.000 0.650 324 G HN 0.529 nan 8.290 nan 0.000 0.527 325 F N 0.658 120.543 119.950 -0.108 0.000 2.446 325 F HA 0.442 4.968 4.527 -0.001 0.000 0.292 325 F C 1.729 177.466 175.800 -0.105 0.000 1.096 325 F CA 1.082 59.029 58.000 -0.089 0.000 1.438 325 F CB 0.184 39.134 39.000 -0.083 0.000 1.107 325 F HN 0.454 nan 8.300 nan 0.000 0.546 326 I N -5.702 114.883 120.570 0.025 0.000 3.074 326 I HA 0.371 4.541 4.170 -0.002 0.000 0.310 326 I C -0.246 175.894 176.117 0.039 0.000 1.153 326 I CA -1.236 59.986 61.300 -0.131 0.000 0.993 326 I CB 1.837 39.500 38.000 -0.562 0.000 1.237 326 I HN 0.086 nan 8.210 nan 0.000 0.443 327 F N 0.301 120.343 119.950 0.153 0.000 3.074 327 F HA -0.235 4.291 4.527 -0.002 0.000 0.287 327 F C 1.253 177.194 175.800 0.235 0.000 0.932 327 F CA 0.313 58.410 58.000 0.162 0.000 0.995 327 F CB -1.221 37.865 39.000 0.144 0.000 0.966 327 F HN 0.647 nan 8.300 nan 0.000 0.721 328 K N 0.667 121.244 120.400 0.296 0.000 2.097 328 K HA -0.168 4.151 4.320 -0.002 0.000 0.205 328 K C 1.395 178.117 176.600 0.203 0.000 1.050 328 K CA 1.689 58.096 56.287 0.200 0.000 0.938 328 K CB -0.132 32.416 32.500 0.081 0.000 0.718 328 K HN 0.479 nan 8.250 nan 0.000 0.442 329 D N -0.006 120.496 120.400 0.170 0.000 2.342 329 D HA -0.019 4.620 4.640 -0.002 0.000 0.221 329 D C 0.134 176.503 176.300 0.114 0.000 1.101 329 D CA 0.060 54.132 54.000 0.120 0.000 0.837 329 D CB 0.148 40.995 40.800 0.079 0.000 0.938 329 D HN -0.103 nan 8.370 nan 0.000 0.508 330 Q N 0.650 120.540 119.800 0.150 0.000 2.226 330 Q HA 0.241 4.581 4.340 -0.002 0.000 0.256 330 Q C -0.545 175.470 176.000 0.024 0.000 0.962 330 Q CA -0.471 55.370 55.803 0.063 0.000 0.887 330 Q CB 1.685 30.441 28.738 0.030 0.000 1.282 330 Q HN 0.102 nan 8.270 nan 0.000 0.449 331 D N 2.089 122.474 120.400 -0.024 0.000 2.336 331 D HA 0.130 4.770 4.640 -0.002 0.000 0.249 331 D C 0.334 176.562 176.300 -0.119 0.000 1.213 331 D CA -0.377 53.592 54.000 -0.051 0.000 0.870 331 D CB 0.428 41.207 40.800 -0.034 0.000 1.076 331 D HN 0.443 nan 8.370 nan 0.000 0.483 332 I N 0.829 121.281 120.570 -0.197 0.000 3.891 332 I HA 0.186 4.355 4.170 -0.002 0.000 0.331 332 I C 1.540 177.555 176.117 -0.170 0.000 1.406 332 I CA -0.374 60.773 61.300 -0.256 0.000 1.139 332 I CB -0.069 37.635 38.000 -0.493 0.000 1.056 332 I HN 0.027 nan 8.210 nan 0.000 0.399 333 S N 1.716 117.348 115.700 -0.112 0.000 2.380 333 S HA -0.219 4.250 4.470 -0.002 0.000 0.229 333 S C 1.855 176.414 174.600 -0.069 0.000 1.043 333 S CA 1.817 59.975 58.200 -0.070 0.000 1.038 333 S CB -0.316 62.856 63.200 -0.046 0.000 0.872 333 S HN 0.612 nan 8.310 nan 0.000 0.456 334 K N 0.416 120.768 120.400 -0.080 0.000 2.283 334 K HA 0.052 4.371 4.320 -0.002 0.000 0.202 334 K C 1.801 178.344 176.600 -0.096 0.000 1.048 334 K CA 0.516 56.755 56.287 -0.080 0.000 0.948 334 K CB -0.216 32.234 32.500 -0.083 0.000 0.742 334 K HN 0.194 nan 8.250 nan 0.000 0.458 335 L N 1.490 122.653 121.223 -0.101 0.000 2.465 335 L HA -0.084 4.255 4.340 -0.002 0.000 0.224 335 L C 1.304 178.136 176.870 -0.064 0.000 1.145 335 L CA 1.510 56.297 54.840 -0.088 0.000 0.834 335 L CB 0.002 42.032 42.059 -0.048 0.000 0.944 335 L HN -0.042 nan 8.230 nan 0.000 0.451 336 K N -0.230 120.138 120.400 -0.054 0.000 2.426 336 K HA -0.006 4.314 4.320 -0.002 0.000 0.193 336 K C 0.371 176.955 176.600 -0.027 0.000 1.028 336 K CA 0.000 56.271 56.287 -0.027 0.000 1.047 336 K CB 0.170 32.661 32.500 -0.015 0.000 0.821 336 K HN 0.344 nan 8.250 nan 0.000 0.513 337 E N 1.829 122.003 120.200 -0.044 0.000 2.180 337 E HA 0.203 4.552 4.350 -0.002 0.000 0.283 337 E C -0.851 175.722 176.600 -0.045 0.000 1.061 337 E CA -0.511 55.871 56.400 -0.031 0.000 0.861 337 E CB 0.728 30.407 29.700 -0.034 0.000 1.056 337 E HN 0.122 nan 8.360 nan 0.000 0.407 338 A N 4.493 127.306 122.820 -0.012 0.000 2.511 338 A HA 0.066 4.385 4.320 -0.002 0.000 0.242 338 A C -0.356 177.241 177.584 0.022 0.000 1.069 338 A CA 0.211 52.214 52.037 -0.057 0.000 0.763 338 A CB -0.329 18.702 19.000 0.051 0.000 1.001 338 A HN 0.949 nan 8.150 nan 0.000 0.498 339 Y N -0.506 119.747 120.300 -0.080 0.000 4.881 339 Y HA -0.244 4.305 4.550 -0.001 0.000 0.241 339 Y C 1.534 177.334 175.900 -0.167 0.000 0.985 339 Y CA 0.947 58.956 58.100 -0.153 0.000 1.976 339 Y CB -2.101 36.239 38.460 -0.200 0.000 1.528 339 Y HN 0.487 nan 8.280 nan 0.000 0.581 340 V N 0.355 120.215 119.914 -0.090 0.000 2.626 340 V HA -0.137 3.982 4.120 -0.002 0.000 0.252 340 V C 1.224 177.163 176.094 -0.259 0.000 1.067 340 V CA 1.969 64.193 62.300 -0.126 0.000 1.081 340 V CB -0.153 31.587 31.823 -0.138 0.000 0.686 340 V HN 0.303 nan 8.190 nan 0.000 0.468 341 M N 1.932 121.296 119.600 -0.393 0.000 2.206 341 M HA 0.281 4.760 4.480 -0.002 0.000 0.353 341 M C -0.021 176.147 176.300 -0.220 0.000 1.242 341 M CA -0.361 54.520 55.300 -0.698 0.000 1.179 341 M CB 0.638 32.782 32.600 -0.760 0.000 1.374 341 M HN 0.436 nan 8.290 nan 0.000 0.427 342 D N 0.540 120.954 120.400 0.024 0.000 2.414 342 D HA 0.129 4.768 4.640 -0.002 0.000 0.251 342 D C 0.686 177.083 176.300 0.162 0.000 1.252 342 D CA -0.530 53.512 54.000 0.070 0.000 0.999 342 D CB 0.592 41.433 40.800 0.068 0.000 1.093 342 D HN 0.323 nan 8.370 nan 0.000 0.515 343 T N -1.157 113.467 114.554 0.118 0.000 3.072 343 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 343 T C 1.858 176.670 174.700 0.186 0.000 1.127 343 T CA 1.060 63.264 62.100 0.172 0.000 1.107 343 T CB -0.550 68.411 68.868 0.154 0.000 0.910 343 T HN 0.554 nan 8.240 nan 0.000 0.513 344 S N 0.473 116.249 115.700 0.128 0.000 2.419 344 S HA -0.161 4.308 4.470 -0.002 0.000 0.233 344 S C 1.643 176.233 174.600 -0.017 0.000 1.016 344 S CA 0.750 58.962 58.200 0.020 0.000 0.974 344 S CB -0.686 62.476 63.200 -0.064 0.000 0.786 344 S HN 0.529 nan 8.310 nan 0.000 0.492 345 Y N 2.983 123.273 120.300 -0.017 0.000 2.070 345 Y HA 0.037 4.586 4.550 -0.001 0.000 0.279 345 Y C -0.174 175.747 175.900 0.036 0.000 1.134 345 Y CA 1.346 59.431 58.100 -0.025 0.000 1.113 345 Y CB -1.857 36.557 38.460 -0.077 0.000 0.981 345 Y HN 0.297 nan 8.280 nan 0.000 0.487 346 P HA -0.095 nan 4.420 nan 0.000 0.220 346 P C 1.404 178.758 177.300 0.090 0.000 1.148 346 P CA 1.880 65.112 63.100 0.221 0.000 0.803 346 P CB 0.010 31.894 31.700 0.306 0.000 0.782 347 S N 0.806 116.500 115.700 -0.010 0.000 2.348 347 S HA -0.129 4.340 4.470 -0.002 0.000 0.221 347 S C 1.893 176.389 174.600 -0.173 0.000 1.033 347 S CA 1.378 59.405 58.200 -0.289 0.000 1.010 347 S CB -0.678 62.367 63.200 -0.259 0.000 0.891 347 S HN 0.273 nan 8.310 nan 0.000 0.442 348 K N 0.722 121.064 120.400 -0.097 0.000 2.147 348 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 348 K C 1.958 178.547 176.600 -0.017 0.000 1.049 348 K CA 1.097 57.340 56.287 -0.074 0.000 0.936 348 K CB -0.338 32.096 32.500 -0.111 0.000 0.722 348 K HN 0.326 nan 8.250 nan 0.000 0.446 349 I N 1.264 121.852 120.570 0.031 0.000 2.202 349 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 349 I C 2.076 178.216 176.117 0.037 0.000 1.091 349 I CA 1.318 62.666 61.300 0.079 0.000 1.368 349 I CB -0.169 37.923 38.000 0.154 0.000 1.058 349 I HN 0.166 nan 8.210 nan 0.000 0.410 350 E N 0.496 120.694 120.200 -0.002 0.000 2.204 350 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 350 E C 1.265 177.838 176.600 -0.046 0.000 0.990 350 E CA 1.002 57.387 56.400 -0.025 0.000 0.821 350 E CB -0.115 29.548 29.700 -0.062 0.000 0.750 350 E HN 0.468 nan 8.360 nan 0.000 0.477 351 D N 0.947 121.309 120.400 -0.064 0.000 2.323 351 D HA -0.073 4.566 4.640 -0.002 0.000 0.209 351 D C 0.356 176.642 176.300 -0.024 0.000 0.973 351 D CA 0.432 54.397 54.000 -0.058 0.000 0.874 351 D CB -0.207 40.550 40.800 -0.073 0.000 0.930 351 D HN 0.012 nan 8.370 nan 0.000 0.521 352 D N 1.098 121.506 120.400 0.013 0.000 2.451 352 D HA -0.049 4.590 4.640 -0.002 0.000 0.254 352 D C -1.547 174.767 176.300 0.023 0.000 1.204 352 D CA -0.972 53.067 54.000 0.065 0.000 0.896 352 D CB 1.319 42.181 40.800 0.103 0.000 1.136 352 D HN 0.105 nan 8.370 nan 0.000 0.499 353 P HA 0.085 nan 4.420 nan 0.000 0.261 353 P C -0.138 176.966 177.300 -0.327 0.000 1.268 353 P CA -0.258 62.720 63.100 -0.204 0.000 0.833 353 P CB 0.039 31.548 31.700 -0.319 0.000 1.231 354 F N 1.125 121.073 119.950 -0.003 0.000 2.396 354 F HA 0.200 4.726 4.527 -0.002 0.000 0.343 354 F C 2.161 177.962 175.800 0.001 0.000 1.104 354 F CA -0.316 57.684 58.000 -0.000 0.000 1.161 354 F CB 0.770 39.771 39.000 0.001 0.000 1.146 354 F HN -0.127 nan 8.300 nan 0.000 0.522 355 E N 1.677 121.968 120.200 0.151 0.000 2.114 355 E HA -0.290 4.059 4.350 -0.002 0.000 0.199 355 E C 0.855 177.514 176.600 0.097 0.000 1.008 355 E CA 1.760 58.216 56.400 0.094 0.000 0.810 355 E CB 0.065 29.814 29.700 0.082 0.000 0.739 355 E HN 0.550 nan 8.360 nan 0.000 0.456 356 N N -0.340 118.435 118.700 0.125 0.000 2.204 356 N HA 0.144 4.883 4.740 -0.002 0.000 0.219 356 N C -0.447 175.108 175.510 0.074 0.000 1.151 356 N CA 0.063 53.159 53.050 0.076 0.000 0.867 356 N CB 0.767 39.285 38.487 0.051 0.000 1.043 356 N HN 0.154 nan 8.380 nan 0.000 0.516 357 L N 1.101 122.404 121.223 0.132 0.000 3.548 357 L HA -0.250 4.089 4.340 -0.002 0.000 0.443 357 L C 1.512 178.423 176.870 0.068 0.000 1.286 357 L CA 0.252 55.166 54.840 0.124 0.000 0.863 357 L CB -1.148 40.956 42.059 0.075 0.000 1.734 357 L HN 0.307 nan 8.230 nan 0.000 0.873 358 E N 0.395 120.598 120.200 0.004 0.000 2.085 358 E HA -0.259 4.090 4.350 -0.002 0.000 0.194 358 E C 1.278 177.831 176.600 -0.079 0.000 0.994 358 E CA 1.907 58.207 56.400 -0.167 0.000 0.801 358 E CB 0.192 29.575 29.700 -0.530 0.000 0.743 358 E HN 0.643 nan 8.360 nan 0.000 0.453 359 D N -0.085 120.330 120.400 0.025 0.000 2.144 359 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 359 D C 1.923 178.265 176.300 0.070 0.000 0.984 359 D CA 1.658 55.693 54.000 0.058 0.000 0.834 359 D CB -0.490 40.387 40.800 0.129 0.000 0.955 359 D HN 0.218 nan 8.370 nan 0.000 0.465 360 T N 0.644 115.263 114.554 0.108 0.000 2.821 360 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 360 T C 1.484 176.310 174.700 0.210 0.000 1.046 360 T CA 1.229 63.439 62.100 0.184 0.000 1.139 360 T CB -0.175 68.787 68.868 0.156 0.000 0.871 360 T HN 0.086 nan 8.240 nan 0.000 0.454 361 D N 1.408 121.866 120.400 0.096 0.000 2.092 361 D HA -0.126 4.513 4.640 -0.002 0.000 0.193 361 D C 1.784 178.133 176.300 0.082 0.000 0.994 361 D CA 1.132 55.172 54.000 0.067 0.000 0.828 361 D CB -0.323 40.479 40.800 0.003 0.000 0.963 361 D HN 0.191 nan 8.370 nan 0.000 0.450 362 D N -0.182 120.240 120.400 0.037 0.000 2.144 362 D HA -0.145 4.494 4.640 -0.002 0.000 0.199 362 D C 2.118 178.434 176.300 0.028 0.000 0.984 362 D CA 0.392 54.400 54.000 0.014 0.000 0.834 362 D CB -0.402 40.385 40.800 -0.021 0.000 0.955 362 D HN 0.241 nan 8.370 nan 0.000 0.465 363 L N -0.327 120.927 121.223 0.052 0.000 2.017 363 L HA -0.114 4.226 4.340 -0.002 0.000 0.208 363 L C 2.054 178.927 176.870 0.004 0.000 1.073 363 L CA 1.528 56.359 54.840 -0.014 0.000 0.745 363 L CB -0.628 41.421 42.059 -0.017 0.000 0.894 363 L HN -0.120 nan 8.230 nan 0.000 0.432 364 F N -0.180 119.780 119.950 0.016 0.000 2.186 364 F HA -0.144 4.382 4.527 -0.002 0.000 0.299 364 F C 2.493 178.262 175.800 -0.051 0.000 1.090 364 F CA 1.571 59.568 58.000 -0.005 0.000 1.307 364 F CB -0.463 38.506 39.000 -0.051 0.000 1.019 364 F HN 0.076 nan 8.300 nan 0.000 0.489 365 K N 0.164 120.633 120.400 0.114 0.000 2.025 365 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 365 K C 2.002 178.602 176.600 0.000 0.000 1.049 365 K CA 2.005 58.312 56.287 0.033 0.000 0.933 365 K CB -0.908 31.603 32.500 0.018 0.000 0.714 365 K HN 0.083 nan 8.250 nan 0.000 0.438 366 T N 0.804 115.354 114.554 -0.006 0.000 2.777 366 T HA -0.039 4.310 4.350 -0.002 0.000 0.266 366 T C 1.274 175.956 174.700 -0.030 0.000 1.040 366 T CA 1.642 63.728 62.100 -0.024 0.000 1.141 366 T CB -0.231 68.617 68.868 -0.034 0.000 0.868 366 T HN 0.234 nan 8.240 nan 0.000 0.444 367 N N 0.126 118.805 118.700 -0.035 0.000 2.388 367 N HA 0.263 5.002 4.740 -0.002 0.000 0.176 367 N C 1.223 176.713 175.510 -0.033 0.000 1.062 367 N CA 0.387 53.425 53.050 -0.021 0.000 0.895 367 N CB 0.224 38.722 38.487 0.018 0.000 1.018 367 N HN 0.288 nan 8.380 nan 0.000 0.456 368 L N -0.727 120.459 121.223 -0.062 0.000 2.920 368 L HA 0.295 4.634 4.340 -0.002 0.000 0.257 368 L C -0.404 176.421 176.870 -0.076 0.000 1.150 368 L CA -0.001 54.783 54.840 -0.093 0.000 0.959 368 L CB 0.070 42.033 42.059 -0.159 0.000 1.321 368 L HN 0.054 nan 8.230 nan 0.000 0.555 369 N N 0.904 119.573 118.700 -0.052 0.000 2.754 369 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 369 N C -0.479 174.987 175.510 -0.074 0.000 1.093 369 N CA 0.155 53.175 53.050 -0.051 0.000 0.699 369 N CB -0.873 37.584 38.487 -0.050 0.000 1.016 369 N HN 0.250 nan 8.380 nan 0.000 0.552 370 I N 1.041 121.564 120.570 -0.077 0.000 2.411 370 I HA 0.167 4.336 4.170 -0.002 0.000 0.284 370 I C 0.060 176.112 176.117 -0.107 0.000 1.012 370 I CA -0.652 60.548 61.300 -0.166 0.000 1.119 370 I CB 1.244 39.038 38.000 -0.343 0.000 1.261 370 I HN -0.021 nan 8.210 nan 0.000 0.448 371 E N 5.139 125.286 120.200 -0.088 0.000 2.344 371 E HA 0.244 4.593 4.350 -0.002 0.000 0.270 371 E C -0.097 176.479 176.600 -0.039 0.000 1.021 371 E CA 0.001 56.377 56.400 -0.041 0.000 0.887 371 E CB 1.270 30.963 29.700 -0.012 0.000 0.997 371 E HN 0.606 nan 8.360 nan 0.000 0.429 372 T N -0.960 113.584 114.554 -0.017 0.000 2.924 372 T HA 0.533 4.882 4.350 -0.002 0.000 0.291 372 T C 0.345 175.065 174.700 0.033 0.000 1.045 372 T CA -0.997 61.118 62.100 0.024 0.000 1.015 372 T CB 1.590 70.424 68.868 -0.055 0.000 1.103 372 T HN 0.388 nan 8.240 nan 0.000 0.496 373 T N -0.891 113.696 114.554 0.055 0.000 2.881 373 T HA 0.420 4.769 4.350 -0.002 0.000 0.278 373 T C 1.496 176.205 174.700 0.015 0.000 0.982 373 T CA -0.692 61.427 62.100 0.032 0.000 0.989 373 T CB 0.779 69.671 68.868 0.039 0.000 1.058 373 T HN 0.349 nan 8.240 nan 0.000 0.529 374 V N 1.141 121.061 119.914 0.011 0.000 2.287 374 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 374 V C 2.831 178.928 176.094 0.005 0.000 1.053 374 V CA 1.658 63.963 62.300 0.008 0.000 1.027 374 V CB -0.848 30.982 31.823 0.012 0.000 0.646 374 V HN 0.811 nan 8.190 nan 0.000 0.447 375 V N -0.289 119.629 119.914 0.007 0.000 2.407 375 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 375 V C 2.409 178.496 176.094 -0.013 0.000 1.055 375 V CA 2.111 64.411 62.300 0.000 0.000 1.049 375 V CB -0.615 31.211 31.823 0.005 0.000 0.662 375 V HN 0.626 nan 8.190 nan 0.000 0.455 376 E N -0.330 119.864 120.200 -0.009 0.000 2.077 376 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 376 E C 2.486 179.054 176.600 -0.053 0.000 0.989 376 E CA 0.998 57.379 56.400 -0.032 0.000 0.800 376 E CB -0.140 29.577 29.700 0.027 0.000 0.746 376 E HN 0.539 nan 8.360 nan 0.000 0.452 377 R N 0.777 121.250 120.500 -0.045 0.000 2.115 377 R HA -0.078 4.261 4.340 -0.002 0.000 0.230 377 R C 2.188 178.473 176.300 -0.026 0.000 1.111 377 R CA 0.900 56.965 56.100 -0.058 0.000 0.976 377 R CB -0.094 30.188 30.300 -0.031 0.000 0.870 377 R HN 0.066 nan 8.270 nan 0.000 0.445 378 K N 0.878 121.269 120.400 -0.015 0.000 2.097 378 K HA -0.116 4.203 4.320 -0.002 0.000 0.205 378 K C 2.173 178.761 176.600 -0.020 0.000 1.050 378 K CA 0.912 57.195 56.287 -0.007 0.000 0.938 378 K CB -0.194 32.305 32.500 -0.002 0.000 0.718 378 K HN 0.156 nan 8.250 nan 0.000 0.442 379 L N 1.318 122.517 121.223 -0.039 0.000 2.017 379 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 379 L C 2.150 178.984 176.870 -0.058 0.000 1.073 379 L CA 1.352 56.157 54.840 -0.058 0.000 0.745 379 L CB -0.151 41.857 42.059 -0.085 0.000 0.894 379 L HN 0.131 nan 8.230 nan 0.000 0.432 380 I N -0.382 120.154 120.570 -0.056 0.000 2.226 380 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 380 I C 2.791 178.916 176.117 0.013 0.000 1.100 380 I CA 1.471 62.755 61.300 -0.026 0.000 1.374 380 I CB -0.360 37.603 38.000 -0.060 0.000 1.057 380 I HN 0.311 nan 8.210 nan 0.000 0.413 381 R N 1.318 121.826 120.500 0.014 0.000 2.066 381 R HA -0.234 4.105 4.340 -0.002 0.000 0.232 381 R C 2.330 178.638 176.300 0.013 0.000 1.131 381 R CA 1.656 57.775 56.100 0.031 0.000 0.955 381 R CB -0.104 30.215 30.300 0.031 0.000 0.851 381 R HN 0.010 nan 8.270 nan 0.000 0.432 382 K N 0.759 121.154 120.400 -0.008 0.000 2.063 382 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 382 K C 1.906 178.473 176.600 -0.055 0.000 1.048 382 K CA 1.437 57.711 56.287 -0.022 0.000 0.928 382 K CB -0.570 31.915 32.500 -0.025 0.000 0.713 382 K HN 0.225 nan 8.250 nan 0.000 0.442 383 L N 0.277 121.452 121.223 -0.080 0.000 2.046 383 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 383 L C 2.094 178.881 176.870 -0.139 0.000 1.077 383 L CA 2.216 56.961 54.840 -0.157 0.000 0.747 383 L CB -1.096 40.877 42.059 -0.143 0.000 0.896 383 L HN 0.230 nan 8.230 nan 0.000 0.432 384 A N -0.796 122.007 122.820 -0.028 0.000 1.902 384 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 384 A C 2.175 179.794 177.584 0.059 0.000 1.181 384 A CA 1.869 53.935 52.037 0.047 0.000 0.623 384 A CB -0.642 18.429 19.000 0.118 0.000 0.818 384 A HN 0.612 nan 8.150 nan 0.000 0.443 385 E N -0.220 120.003 120.200 0.040 0.000 2.051 385 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 385 E C 1.986 178.593 176.600 0.011 0.000 0.991 385 E CA 1.165 57.600 56.400 0.058 0.000 0.799 385 E CB -0.302 29.422 29.700 0.039 0.000 0.748 385 E HN 0.615 nan 8.360 nan 0.000 0.449 386 L N 0.504 121.690 121.223 -0.063 0.000 2.012 386 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 386 L C 2.492 179.285 176.870 -0.128 0.000 1.073 386 L CA 0.893 55.675 54.840 -0.097 0.000 0.748 386 L CB -0.488 41.459 42.059 -0.187 0.000 0.891 386 L HN 0.068 nan 8.230 nan 0.000 0.431 387 V N 0.088 119.845 119.914 -0.261 0.000 2.343 387 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 387 V C 2.564 178.630 176.094 -0.046 0.000 1.051 387 V CA 2.051 64.234 62.300 -0.194 0.000 1.036 387 V CB -1.275 30.401 31.823 -0.246 0.000 0.654 387 V HN 0.594 nan 8.190 nan 0.000 0.451 388 G N -0.723 108.053 108.800 -0.040 0.000 2.402 388 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 388 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 388 G C 1.699 176.604 174.900 0.009 0.000 1.162 388 G CA 1.363 46.414 45.100 -0.082 0.000 0.777 388 G HN 0.464 nan 8.290 nan 0.000 0.539 389 T N 0.173 114.746 114.554 0.031 0.000 2.777 389 T HA -0.071 4.278 4.350 -0.002 0.000 0.266 389 T C 2.313 177.035 174.700 0.038 0.000 1.040 389 T CA 1.168 63.280 62.100 0.020 0.000 1.141 389 T CB -0.110 68.777 68.868 0.032 0.000 0.868 389 T HN 0.264 nan 8.240 nan 0.000 0.444 390 R N 0.907 121.458 120.500 0.084 0.000 2.083 390 R HA -0.108 4.232 4.340 -0.002 0.000 0.237 390 R C 2.611 178.974 176.300 0.106 0.000 1.137 390 R CA 1.569 57.745 56.100 0.128 0.000 0.951 390 R CB -0.493 29.953 30.300 0.244 0.000 0.851 390 R HN 0.380 nan 8.270 nan 0.000 0.434 391 A N 0.640 123.518 122.820 0.098 0.000 1.908 391 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 391 A C 2.359 180.036 177.584 0.154 0.000 1.181 391 A CA 1.839 53.945 52.037 0.115 0.000 0.627 391 A CB -0.818 18.249 19.000 0.112 0.000 0.818 391 A HN 0.561 nan 8.150 nan 0.000 0.445 392 A N -0.289 122.571 122.820 0.067 0.000 1.877 392 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 392 A C 2.260 179.835 177.584 -0.015 0.000 1.186 392 A CA 1.604 53.551 52.037 -0.151 0.000 0.620 392 A CB -0.452 18.197 19.000 -0.585 0.000 0.822 392 A HN 0.560 nan 8.150 nan 0.000 0.443 393 R N -0.632 119.877 120.500 0.015 0.000 2.092 393 R HA 0.045 4.384 4.340 -0.002 0.000 0.231 393 R C 2.050 178.419 176.300 0.115 0.000 1.119 393 R CA 1.261 57.391 56.100 0.050 0.000 0.970 393 R CB -0.428 29.898 30.300 0.042 0.000 0.864 393 R HN 0.492 nan 8.270 nan 0.000 0.440 394 L N -0.274 121.042 121.223 0.155 0.000 2.056 394 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 394 L C 2.229 179.326 176.870 0.377 0.000 1.078 394 L CA 1.281 56.290 54.840 0.282 0.000 0.749 394 L CB -0.543 41.659 42.059 0.239 0.000 0.901 394 L HN 0.198 nan 8.230 nan 0.000 0.433 395 T N -0.188 114.498 114.554 0.219 0.000 2.821 395 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 395 T C 1.805 176.705 174.700 0.333 0.000 1.046 395 T CA 1.531 63.795 62.100 0.274 0.000 1.139 395 T CB -0.202 68.809 68.868 0.238 0.000 0.871 395 T HN 0.338 nan 8.240 nan 0.000 0.454 396 V N -0.754 119.289 119.914 0.215 0.000 3.305 396 V HA -0.029 4.090 4.120 -0.002 0.000 0.269 396 V C 2.287 178.408 176.094 0.045 0.000 1.157 396 V CA 0.552 62.936 62.300 0.140 0.000 1.157 396 V CB -1.772 30.122 31.823 0.117 0.000 0.772 396 V HN 0.494 nan 8.190 nan 0.000 0.498 397 C N 1.784 121.127 119.300 0.072 0.000 2.419 397 C HA 0.077 4.536 4.460 -0.002 0.000 0.281 397 C C 2.922 177.564 174.990 -0.580 0.000 1.336 397 C CA 1.003 59.955 59.018 -0.110 0.000 1.770 397 C CB -1.765 26.025 27.740 0.083 0.000 1.929 397 C HN 0.715 nan 8.230 nan 0.000 0.509 398 G N 0.219 108.635 108.800 -0.640 0.000 2.403 398 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.216 398 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.216 398 G C 1.655 176.087 174.900 -0.780 0.000 1.154 398 G CA 1.091 45.294 45.100 -1.496 0.000 0.784 398 G HN 0.393 nan 8.290 nan 0.000 0.538 399 V N 0.823 120.578 119.914 -0.264 0.000 2.307 399 V HA -0.174 3.945 4.120 -0.002 0.000 0.245 399 V C 3.019 179.053 176.094 -0.100 0.000 1.045 399 V CA 2.226 64.484 62.300 -0.071 0.000 1.024 399 V CB -0.425 31.441 31.823 0.071 0.000 0.651 399 V HN 0.474 nan 8.190 nan 0.000 0.449 400 S N -0.290 115.350 115.700 -0.100 0.000 2.383 400 S HA -0.196 4.274 4.470 -0.002 0.000 0.229 400 S C 2.111 176.611 174.600 -0.167 0.000 1.030 400 S CA 1.676 59.865 58.200 -0.017 0.000 1.002 400 S CB -0.325 62.836 63.200 -0.065 0.000 0.829 400 S HN 0.611 nan 8.310 nan 0.000 0.467 401 A N 1.801 124.368 122.820 -0.421 0.000 1.877 401 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 401 A C 2.136 179.470 177.584 -0.417 0.000 1.186 401 A CA 1.415 53.151 52.037 -0.502 0.000 0.620 401 A CB -0.680 17.768 19.000 -0.920 0.000 0.822 401 A HN 0.557 nan 8.150 nan 0.000 0.443 402 I N -0.137 120.165 120.570 -0.446 0.000 2.252 402 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 402 I C 2.634 178.544 176.117 -0.346 0.000 1.102 402 I CA 1.088 62.127 61.300 -0.435 0.000 1.385 402 I CB -1.449 36.307 38.000 -0.406 0.000 1.064 402 I HN 0.381 nan 8.210 nan 0.000 0.414 403 C N 0.846 120.053 119.300 -0.156 0.000 2.432 403 C HA -0.175 4.284 4.460 -0.002 0.000 0.277 403 C C 2.457 177.364 174.990 -0.138 0.000 1.249 403 C CA 0.765 59.749 59.018 -0.056 0.000 1.725 403 C CB -0.976 26.841 27.740 0.129 0.000 2.028 403 C HN 0.497 nan 8.230 nan 0.000 0.477 404 D N 0.524 120.875 120.400 -0.082 0.000 2.117 404 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 404 D C 2.149 178.359 176.300 -0.150 0.000 0.987 404 D CA 1.061 55.020 54.000 -0.069 0.000 0.829 404 D CB -0.469 40.305 40.800 -0.043 0.000 0.961 404 D HN 0.540 nan 8.370 nan 0.000 0.460 405 K N 0.406 120.676 120.400 -0.218 0.000 2.032 405 K HA -0.105 4.214 4.320 -0.002 0.000 0.209 405 K C 1.663 178.115 176.600 -0.247 0.000 1.048 405 K CA 0.966 57.123 56.287 -0.216 0.000 0.927 405 K CB 0.229 32.574 32.500 -0.258 0.000 0.712 405 K HN -0.099 nan 8.250 nan 0.000 0.441 406 R N -0.552 119.697 120.500 -0.419 0.000 2.310 406 R HA 0.045 4.384 4.340 -0.002 0.000 0.202 406 R C 0.730 176.753 176.300 -0.462 0.000 0.933 406 R CA 0.839 56.621 56.100 -0.530 0.000 1.054 406 R CB 0.240 29.910 30.300 -1.050 0.000 0.985 406 R HN 0.598 nan 8.270 nan 0.000 0.489 407 G N 1.220 109.838 108.800 -0.303 0.000 2.160 407 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 407 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 407 G C -0.636 174.290 174.900 0.042 0.000 1.022 407 G CA -0.143 44.899 45.100 -0.097 0.000 0.741 407 G HN 0.212 nan 8.290 nan 0.000 0.508 408 Y N 0.377 120.681 120.300 0.007 0.000 2.504 408 Y HA 0.434 4.983 4.550 -0.002 0.000 0.351 408 Y C 1.544 177.436 175.900 -0.013 0.000 0.988 408 Y CA -1.317 56.782 58.100 -0.002 0.000 1.239 408 Y CB 0.884 39.346 38.460 0.003 0.000 1.128 408 Y HN 0.178 nan 8.280 nan 0.000 0.525 409 K N 0.970 121.446 120.400 0.127 0.000 2.365 409 K HA 0.038 4.357 4.320 -0.002 0.000 0.197 409 K C 0.366 176.966 176.600 -0.001 0.000 1.042 409 K CA 0.827 57.142 56.287 0.047 0.000 0.987 409 K CB 0.286 32.812 32.500 0.043 0.000 0.779 409 K HN 0.690 nan 8.250 nan 0.000 0.484 410 T N -1.794 112.763 114.554 0.006 0.000 2.909 410 T HA 0.776 5.125 4.350 -0.002 0.000 0.299 410 T C -1.083 173.592 174.700 -0.042 0.000 1.073 410 T CA -1.020 61.053 62.100 -0.046 0.000 0.999 410 T CB 2.365 71.185 68.868 -0.080 0.000 1.098 410 T HN 0.030 nan 8.240 nan 0.000 0.477 411 A N 1.725 124.535 122.820 -0.017 0.000 2.583 411 A HA 0.576 4.895 4.320 -0.002 0.000 0.298 411 A C -1.250 176.420 177.584 0.143 0.000 1.055 411 A CA -0.941 51.082 52.037 -0.023 0.000 0.714 411 A CB 0.644 19.645 19.000 0.000 0.000 1.277 411 A HN 1.024 nan 8.150 nan 0.000 0.406 412 H N 1.986 121.017 119.070 -0.064 0.000 2.562 412 H HA 0.382 4.937 4.556 -0.002 0.000 0.314 412 H C -0.498 174.821 175.328 -0.014 0.000 1.079 412 H CA -0.536 55.494 56.048 -0.029 0.000 1.349 412 H CB 1.080 30.823 29.762 -0.031 0.000 1.432 412 H HN 0.393 nan 8.280 nan 0.000 0.479 413 I N 3.231 123.867 120.570 0.111 0.000 2.337 413 I HA 0.162 4.331 4.170 -0.002 0.000 0.285 413 I C 0.534 176.648 176.117 -0.004 0.000 1.041 413 I CA -0.441 60.895 61.300 0.060 0.000 1.199 413 I CB 0.368 38.408 38.000 0.067 0.000 1.370 413 I HN 0.588 nan 8.210 nan 0.000 0.470 414 A N 5.867 128.688 122.820 0.001 0.000 2.404 414 A HA 0.675 4.994 4.320 -0.002 0.000 0.273 414 A C 0.376 177.880 177.584 -0.133 0.000 1.144 414 A CA -0.244 51.770 52.037 -0.040 0.000 0.806 414 A CB 0.154 19.162 19.000 0.013 0.000 1.080 414 A HN 0.814 nan 8.150 nan 0.000 0.509 415 A N 2.904 125.550 122.820 -0.291 0.000 2.350 415 A HA 0.753 5.072 4.320 -0.002 0.000 0.324 415 A C -0.593 176.748 177.584 -0.405 0.000 1.118 415 A CA -0.485 51.233 52.037 -0.533 0.000 0.783 415 A CB 1.225 19.471 19.000 -1.256 0.000 1.236 415 A HN 0.804 nan 8.150 nan 0.000 0.457 416 D N -0.486 119.790 120.400 -0.206 0.000 2.652 416 D HA 0.736 5.375 4.640 -0.002 0.000 0.285 416 D C -0.143 176.194 176.300 0.061 0.000 1.173 416 D CA 0.863 54.868 54.000 0.007 0.000 0.981 416 D CB 2.139 42.944 40.800 0.008 0.000 1.440 416 D HN 1.651 nan 8.370 nan 0.000 0.485 417 G N -0.586 108.277 108.800 0.105 0.000 2.539 417 G HA2 0.038 3.997 3.960 -0.002 0.000 0.686 417 G HA3 0.038 3.997 3.960 -0.002 0.000 0.686 417 G C 0.684 175.646 174.900 0.103 0.000 1.258 417 G CA 0.447 45.596 45.100 0.082 0.000 0.846 417 G HN 0.702 nan 8.290 nan 0.000 0.647 418 S N -0.883 114.856 115.700 0.065 0.000 2.399 418 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 418 S C 2.274 176.901 174.600 0.044 0.000 1.022 418 S CA 2.258 60.493 58.200 0.059 0.000 0.983 418 S CB -0.109 63.123 63.200 0.054 0.000 0.803 418 S HN 1.317 nan 8.310 nan 0.000 0.480 419 V N 0.918 120.827 119.914 -0.009 0.000 2.302 419 V HA -0.005 4.114 4.120 -0.002 0.000 0.243 419 V C 2.086 178.049 176.094 -0.218 0.000 1.036 419 V CA 1.736 63.946 62.300 -0.151 0.000 1.020 419 V CB -0.979 30.628 31.823 -0.360 0.000 0.657 419 V HN 0.522 nan 8.190 nan 0.000 0.453 420 F N 1.974 121.764 119.950 -0.267 0.000 2.095 420 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 420 F C 2.269 178.096 175.800 0.045 0.000 1.104 420 F CA 2.058 60.021 58.000 -0.062 0.000 1.232 420 F CB -0.333 38.688 39.000 0.036 0.000 0.987 420 F HN 0.196 nan 8.300 nan 0.000 0.475 421 N N 0.081 118.813 118.700 0.054 0.000 2.300 421 N HA -0.025 4.714 4.740 -0.002 0.000 0.179 421 N C 1.598 177.075 175.510 -0.054 0.000 1.016 421 N CA 1.161 54.195 53.050 -0.026 0.000 0.876 421 N CB -0.140 38.402 38.487 0.091 0.000 0.979 421 N HN 0.429 nan 8.380 nan 0.000 0.432 422 R N -1.516 118.978 120.500 -0.009 0.000 2.453 422 R HA 0.126 4.465 4.340 -0.002 0.000 0.233 422 R C -0.142 176.158 176.300 0.000 0.000 0.895 422 R CA -0.324 55.772 56.100 -0.007 0.000 1.028 422 R CB 0.367 30.669 30.300 0.005 0.000 1.255 422 R HN 0.097 nan 8.270 nan 0.000 0.571 423 Y N 4.518 124.791 120.300 -0.046 0.000 2.496 423 Y HA 0.148 4.697 4.550 -0.002 0.000 0.334 423 Y C -2.170 173.761 175.900 0.052 0.000 1.080 423 Y CA -2.430 55.673 58.100 0.004 0.000 1.355 423 Y CB 0.654 39.103 38.460 -0.017 0.000 1.193 423 Y HN -0.116 nan 8.280 nan 0.000 0.523 424 P HA 0.058 nan 4.420 nan 0.000 0.260 424 P C 0.505 177.834 177.300 0.049 0.000 1.185 424 P CA 1.801 64.803 63.100 -0.163 0.000 0.763 424 P CB 0.361 31.895 31.700 -0.277 0.000 0.776 425 G N 2.496 111.340 108.800 0.073 0.000 2.184 425 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.264 425 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.264 425 G C 0.855 175.845 174.900 0.150 0.000 0.975 425 G CA 0.381 45.539 45.100 0.096 0.000 0.642 425 G HN 0.534 nan 8.290 nan 0.000 0.536 426 Y N 1.239 121.613 120.300 0.123 0.000 2.200 426 Y HA 0.021 4.570 4.550 -0.002 0.000 0.290 426 Y C 2.736 178.680 175.900 0.074 0.000 1.137 426 Y CA 2.492 60.678 58.100 0.143 0.000 1.163 426 Y CB -0.122 38.458 38.460 0.199 0.000 0.988 426 Y HN 0.338 nan 8.280 nan 0.000 0.518 427 K N -0.157 120.317 120.400 0.124 0.000 2.057 427 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 427 K C 1.715 178.329 176.600 0.024 0.000 1.049 427 K CA 1.778 58.095 56.287 0.049 0.000 0.931 427 K CB -0.143 32.277 32.500 -0.133 0.000 0.714 427 K HN 0.290 nan 8.250 nan 0.000 0.440 428 E N 1.271 121.472 120.200 0.001 0.000 2.077 428 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 428 E C 1.734 178.335 176.600 0.002 0.000 0.989 428 E CA 1.298 57.701 56.400 0.004 0.000 0.800 428 E CB -0.046 29.658 29.700 0.007 0.000 0.746 428 E HN 0.220 nan 8.360 nan 0.000 0.452 429 K N 0.273 120.643 120.400 -0.049 0.000 2.097 429 K HA 0.012 4.331 4.320 -0.002 0.000 0.205 429 K C 2.185 178.726 176.600 -0.099 0.000 1.050 429 K CA 1.078 57.316 56.287 -0.082 0.000 0.938 429 K CB -0.164 32.250 32.500 -0.144 0.000 0.718 429 K HN 0.131 nan 8.250 nan 0.000 0.442 430 A N 1.654 124.371 122.820 -0.171 0.000 1.898 430 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 430 A C 2.383 180.025 177.584 0.096 0.000 1.181 430 A CA 1.765 53.764 52.037 -0.063 0.000 0.620 430 A CB -0.562 18.439 19.000 0.001 0.000 0.819 430 A HN 0.319 nan 8.150 nan 0.000 0.442 431 A N -0.971 121.927 122.820 0.131 0.000 1.930 431 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 431 A C 2.134 179.935 177.584 0.361 0.000 1.175 431 A CA 1.995 54.184 52.037 0.254 0.000 0.627 431 A CB -0.479 18.559 19.000 0.063 0.000 0.815 431 A HN 0.525 nan 8.150 nan 0.000 0.443 432 Q N 0.049 119.980 119.800 0.218 0.000 2.124 432 Q HA -0.058 4.281 4.340 -0.002 0.000 0.202 432 Q C 1.982 178.043 176.000 0.102 0.000 0.977 432 Q CA 2.145 58.052 55.803 0.174 0.000 0.850 432 Q CB -0.572 28.223 28.738 0.095 0.000 0.901 432 Q HN 0.559 nan 8.270 nan 0.000 0.429 433 A N -0.222 122.639 122.820 0.068 0.000 1.930 433 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 433 A C 2.083 179.668 177.584 0.002 0.000 1.175 433 A CA 1.189 53.238 52.037 0.020 0.000 0.627 433 A CB -0.627 18.382 19.000 0.015 0.000 0.815 433 A HN 0.440 nan 8.150 nan 0.000 0.443 434 L N -0.555 120.717 121.223 0.082 0.000 2.056 434 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 434 L C 2.596 179.322 176.870 -0.241 0.000 1.078 434 L CA 1.843 56.713 54.840 0.049 0.000 0.749 434 L CB -0.351 41.888 42.059 0.300 0.000 0.901 434 L HN 0.468 nan 8.230 nan 0.000 0.433 435 K N 0.098 120.447 120.400 -0.086 0.000 2.074 435 K HA -0.247 4.072 4.320 -0.002 0.000 0.209 435 K C 1.614 178.059 176.600 -0.258 0.000 1.048 435 K CA 2.059 58.235 56.287 -0.185 0.000 0.926 435 K CB -0.040 32.515 32.500 0.091 0.000 0.713 435 K HN 0.256 nan 8.250 nan 0.000 0.444 436 D N 0.603 120.914 120.400 -0.149 0.000 2.144 436 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 436 D C 1.948 178.103 176.300 -0.241 0.000 0.978 436 D CA 0.994 54.905 54.000 -0.148 0.000 0.833 436 D CB -0.106 40.644 40.800 -0.084 0.000 0.961 436 D HN 0.307 nan 8.370 nan 0.000 0.470 437 I N -0.223 120.153 120.570 -0.322 0.000 2.163 437 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 437 I C 1.654 177.366 176.117 -0.675 0.000 1.085 437 I CA 1.250 62.251 61.300 -0.498 0.000 1.347 437 I CB -0.155 37.487 38.000 -0.597 0.000 1.044 437 I HN 0.029 nan 8.210 nan 0.000 0.408 438 Y N -0.358 119.561 120.300 -0.636 0.000 2.462 438 Y HA 0.126 4.675 4.550 -0.001 0.000 0.261 438 Y C 1.124 176.681 175.900 -0.572 0.000 1.146 438 Y CA 0.074 57.739 58.100 -0.725 0.000 1.283 438 Y CB -0.286 37.350 38.460 -1.372 0.000 1.090 438 Y HN 0.226 nan 8.280 nan 0.000 0.526 439 N N -0.234 118.261 118.700 -0.342 0.000 2.747 439 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 439 N C -0.850 174.653 175.510 -0.013 0.000 1.107 439 N CA -0.301 52.663 53.050 -0.143 0.000 0.707 439 N CB -0.638 37.801 38.487 -0.080 0.000 1.054 439 N HN 0.228 nan 8.380 nan 0.000 0.555 440 W N 0.427 121.732 121.300 0.008 0.000 2.112 440 W HA 0.146 4.806 4.660 -0.001 0.000 0.349 440 W C 1.373 177.870 176.519 -0.037 0.000 1.289 440 W CA -0.094 57.230 57.345 -0.035 0.000 1.256 440 W CB 0.012 29.401 29.460 -0.118 0.000 1.148 440 W HN 0.104 nan 8.180 nan 0.000 0.590 441 D N 0.488 121.019 120.400 0.218 0.000 2.349 441 D HA -0.013 4.626 4.640 -0.002 0.000 0.214 441 D C 0.636 176.995 176.300 0.098 0.000 1.063 441 D CA 0.120 54.191 54.000 0.120 0.000 0.847 441 D CB 0.503 41.353 40.800 0.084 0.000 0.933 441 D HN -0.040 nan 8.370 nan 0.000 0.513 442 V N 1.243 121.216 119.914 0.098 0.000 2.872 442 V HA -0.089 4.030 4.120 -0.002 0.000 0.307 442 V C 1.208 177.373 176.094 0.118 0.000 1.072 442 V CA 0.666 63.002 62.300 0.061 0.000 1.148 442 V CB 1.479 33.285 31.823 -0.027 0.000 0.954 442 V HN -0.033 nan 8.190 nan 0.000 0.490 443 E N 2.985 123.246 120.200 0.102 0.000 2.201 443 E HA 0.178 4.527 4.350 -0.002 0.000 0.193 443 E C 0.198 176.872 176.600 0.125 0.000 0.957 443 E CA 0.321 56.785 56.400 0.106 0.000 0.858 443 E CB 0.344 30.083 29.700 0.065 0.000 0.816 443 E HN 0.620 nan 8.360 nan 0.000 0.475 444 K N 0.458 120.921 120.400 0.106 0.000 2.164 444 K HA 0.289 4.608 4.320 -0.002 0.000 0.258 444 K C 0.560 177.162 176.600 0.004 0.000 0.951 444 K CA -0.328 55.988 56.287 0.047 0.000 0.844 444 K CB 1.545 34.052 32.500 0.012 0.000 1.099 444 K HN -0.010 nan 8.250 nan 0.000 0.435 445 M N 1.209 120.717 119.600 -0.152 0.000 2.144 445 M HA -0.220 4.259 4.480 -0.002 0.000 0.260 445 M C 0.909 177.013 176.300 -0.328 0.000 1.067 445 M CA 1.829 56.840 55.300 -0.482 0.000 1.095 445 M CB -0.145 32.280 32.600 -0.292 0.000 1.365 445 M HN 0.547 nan 8.290 nan 0.000 0.406 446 E N 0.038 120.153 120.200 -0.142 0.000 2.418 446 E HA -0.098 4.251 4.350 -0.002 0.000 0.197 446 E C 0.900 177.463 176.600 -0.062 0.000 1.026 446 E CA 0.753 57.096 56.400 -0.095 0.000 0.862 446 E CB -0.116 29.548 29.700 -0.060 0.000 0.799 446 E HN 0.392 nan 8.360 nan 0.000 0.518 447 D N -0.629 119.756 120.400 -0.025 0.000 2.369 447 D HA 0.001 4.640 4.640 -0.002 0.000 0.211 447 D C -0.307 175.963 176.300 -0.050 0.000 1.077 447 D CA 0.011 53.998 54.000 -0.020 0.000 0.842 447 D CB 0.146 40.943 40.800 -0.005 0.000 0.947 447 D HN 0.195 nan 8.370 nan 0.000 0.509 448 H N 0.709 119.637 119.070 -0.237 0.000 2.928 448 H HA 0.054 4.609 4.556 -0.002 0.000 0.338 448 H C -1.282 173.679 175.328 -0.613 0.000 1.047 448 H CA -1.302 54.447 56.048 -0.499 0.000 1.435 448 H CB 0.502 30.134 29.762 -0.216 0.000 1.428 448 H HN -0.087 nan 8.280 nan 0.000 0.590 449 P HA -0.059 nan 4.420 nan 0.000 0.216 449 P C -0.067 177.078 177.300 -0.259 0.000 1.153 449 P CA 1.280 64.043 63.100 -0.562 0.000 0.848 449 P CB 0.460 31.737 31.700 -0.705 0.000 0.787 450 I N 0.298 120.756 120.570 -0.187 0.000 2.328 450 I HA 0.206 4.375 4.170 -0.002 0.000 0.287 450 I C 0.086 176.318 176.117 0.191 0.000 1.012 450 I CA -0.506 60.857 61.300 0.104 0.000 1.195 450 I CB 0.950 39.072 38.000 0.202 0.000 1.350 450 I HN -0.042 nan 8.210 nan 0.000 0.464 451 Q N 5.954 125.830 119.800 0.127 0.000 2.359 451 Q HA 0.642 4.981 4.340 -0.002 0.000 0.274 451 Q C -1.625 174.412 176.000 0.062 0.000 1.074 451 Q CA -1.133 54.734 55.803 0.106 0.000 0.810 451 Q CB 2.596 31.334 28.738 -0.000 0.000 1.342 451 Q HN 0.330 nan 8.270 nan 0.000 0.427 452 L N 2.387 123.669 121.223 0.098 0.000 2.331 452 L HA 0.485 4.824 4.340 -0.002 0.000 0.278 452 L C -0.261 176.654 176.870 0.076 0.000 1.106 452 L CA -0.083 54.795 54.840 0.064 0.000 0.824 452 L CB 1.543 43.687 42.059 0.142 0.000 1.142 452 L HN 0.634 nan 8.230 nan 0.000 0.443 453 V N 0.584 120.498 119.914 -0.000 0.000 2.962 453 V HA 0.911 5.030 4.120 -0.002 0.000 0.313 453 V C 0.060 176.207 176.094 0.090 0.000 1.099 453 V CA -1.309 61.015 62.300 0.040 0.000 0.971 453 V CB 1.511 33.276 31.823 -0.097 0.000 1.028 453 V HN 0.861 nan 8.190 nan 0.000 0.430 454 A N 2.332 125.270 122.820 0.196 0.000 2.520 454 A HA 0.691 5.010 4.320 -0.002 0.000 0.245 454 A C 0.795 178.445 177.584 0.109 0.000 1.072 454 A CA 0.472 52.648 52.037 0.230 0.000 0.761 454 A CB -0.345 18.784 19.000 0.215 0.000 1.004 454 A HN 2.210 nan 8.150 nan 0.000 0.499 455 A N 2.841 125.702 122.820 0.069 0.000 2.313 455 A HA 0.519 4.838 4.320 -0.002 0.000 0.261 455 A C 0.556 178.189 177.584 0.083 0.000 1.090 455 A CA -0.461 51.605 52.037 0.048 0.000 0.807 455 A CB 0.118 19.119 19.000 0.001 0.000 1.055 455 A HN 0.844 nan 8.150 nan 0.000 0.492 456 E N 0.344 120.592 120.200 0.080 0.000 2.369 456 E HA 0.078 4.427 4.350 -0.002 0.000 0.255 456 E C -0.692 175.908 176.600 0.001 0.000 1.172 456 E CA -0.311 56.133 56.400 0.073 0.000 0.932 456 E CB 0.456 30.203 29.700 0.080 0.000 1.040 456 E HN 0.618 nan 8.360 nan 0.000 0.454 457 D N 0.264 120.632 120.400 -0.054 0.000 2.348 457 D HA 0.062 4.701 4.640 -0.002 0.000 0.259 457 D C 0.979 177.214 176.300 -0.108 0.000 1.296 457 D CA 0.103 54.060 54.000 -0.072 0.000 0.931 457 D CB 0.277 41.022 40.800 -0.093 0.000 1.067 457 D HN 0.488 nan 8.370 nan 0.000 0.503 458 G N 2.212 110.969 108.800 -0.073 0.000 2.430 458 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.216 458 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.216 458 G C 1.426 176.275 174.900 -0.085 0.000 1.146 458 G CA 0.119 45.168 45.100 -0.084 0.000 0.793 458 G HN 0.492 nan 8.290 nan 0.000 0.537 459 S N 0.086 115.748 115.700 -0.063 0.000 2.522 459 S HA 0.158 4.627 4.470 -0.002 0.000 0.227 459 S C 1.979 176.556 174.600 -0.039 0.000 0.986 459 S CA 0.753 58.927 58.200 -0.043 0.000 0.929 459 S CB 0.281 63.469 63.200 -0.021 0.000 0.769 459 S HN 0.515 nan 8.310 nan 0.000 0.529 460 G N 0.869 109.626 108.800 -0.072 0.000 2.534 460 G HA2 0.102 4.061 3.960 -0.002 0.000 0.220 460 G HA3 0.102 4.061 3.960 -0.002 0.000 0.220 460 G C 1.193 176.004 174.900 -0.148 0.000 1.699 460 G CA 0.228 45.276 45.100 -0.086 0.000 0.769 460 G HN 0.261 nan 8.290 nan 0.000 0.632 461 V N 2.030 121.798 119.914 -0.244 0.000 2.332 461 V HA -0.074 4.045 4.120 -0.002 0.000 0.248 461 V C 3.103 179.008 176.094 -0.316 0.000 1.055 461 V CA 2.321 64.391 62.300 -0.384 0.000 1.038 461 V CB -1.020 30.376 31.823 -0.713 0.000 0.651 461 V HN 0.463 nan 8.190 nan 0.000 0.450 462 G N -0.602 108.059 108.800 -0.232 0.000 2.402 462 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.216 462 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.216 462 G C 1.753 176.553 174.900 -0.168 0.000 1.162 462 G CA 0.964 45.954 45.100 -0.184 0.000 0.777 462 G HN 0.610 nan 8.290 nan 0.000 0.539 463 A N 1.123 123.864 122.820 -0.132 0.000 1.930 463 A HA 0.323 4.642 4.320 -0.002 0.000 0.217 463 A C 2.796 180.286 177.584 -0.156 0.000 1.175 463 A CA 2.095 54.073 52.037 -0.098 0.000 0.627 463 A CB -0.707 18.275 19.000 -0.030 0.000 0.815 463 A HN 0.717 nan 8.150 nan 0.000 0.443 464 A N 0.098 122.803 122.820 -0.191 0.000 1.902 464 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 464 A C 2.092 179.325 177.584 -0.586 0.000 1.181 464 A CA 1.538 53.389 52.037 -0.311 0.000 0.623 464 A CB -0.627 18.277 19.000 -0.159 0.000 0.818 464 A HN 0.491 nan 8.150 nan 0.000 0.443 465 I N -0.373 119.926 120.570 -0.452 0.000 2.286 465 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 465 I C 2.214 178.130 176.117 -0.336 0.000 1.115 465 I CA 1.249 62.285 61.300 -0.440 0.000 1.392 465 I CB -0.285 37.485 38.000 -0.384 0.000 1.065 465 I HN 0.301 nan 8.210 nan 0.000 0.418 466 I N 0.582 121.004 120.570 -0.246 0.000 2.315 466 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 466 I C 2.777 178.791 176.117 -0.172 0.000 1.117 466 I CA 1.082 62.291 61.300 -0.153 0.000 1.404 466 I CB -0.426 37.516 38.000 -0.096 0.000 1.071 466 I HN 0.165 nan 8.210 nan 0.000 0.419 467 A N -0.138 122.537 122.820 -0.243 0.000 1.908 467 A HA -0.298 4.021 4.320 -0.002 0.000 0.218 467 A C 2.539 179.957 177.584 -0.276 0.000 1.181 467 A CA 1.979 53.895 52.037 -0.202 0.000 0.627 467 A CB -1.335 17.579 19.000 -0.144 0.000 0.818 467 A HN 0.613 nan 8.150 nan 0.000 0.445 468 C N -0.525 118.389 119.300 -0.643 0.000 2.432 468 C HA -0.013 4.446 4.460 -0.002 0.000 0.277 468 C C 2.627 177.543 174.990 -0.122 0.000 1.249 468 C CA 1.161 59.908 59.018 -0.451 0.000 1.725 468 C CB -1.546 25.813 27.740 -0.634 0.000 2.028 468 C HN 0.584 nan 8.230 nan 0.000 0.477 469 L N 0.295 121.440 121.223 -0.129 0.000 2.083 469 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 469 L C 2.791 179.651 176.870 -0.017 0.000 1.083 469 L CA 2.018 56.831 54.840 -0.045 0.000 0.752 469 L CB -1.022 41.017 42.059 -0.034 0.000 0.899 469 L HN 0.371 nan 8.230 nan 0.000 0.433 470 T N -1.063 113.475 114.554 -0.026 0.000 2.737 470 T HA -0.201 4.148 4.350 -0.002 0.000 0.265 470 T C 1.918 176.626 174.700 0.013 0.000 1.038 470 T CA 1.172 63.271 62.100 -0.001 0.000 1.144 470 T CB -0.114 68.751 68.868 -0.004 0.000 0.866 470 T HN 0.353 nan 8.240 nan 0.000 0.434 471 Q N 0.514 120.333 119.800 0.032 0.000 2.124 471 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 471 Q C 2.421 178.449 176.000 0.048 0.000 0.977 471 Q CA 1.129 56.968 55.803 0.059 0.000 0.850 471 Q CB -0.141 28.672 28.738 0.126 0.000 0.901 471 Q HN 0.431 nan 8.270 nan 0.000 0.429 472 K N 1.023 121.451 120.400 0.046 0.000 2.057 472 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 472 K C 1.996 178.609 176.600 0.022 0.000 1.049 472 K CA 1.010 57.320 56.287 0.038 0.000 0.931 472 K CB 0.067 32.589 32.500 0.037 0.000 0.714 472 K HN 0.079 nan 8.250 nan 0.000 0.440 473 R N 0.447 120.957 120.500 0.016 0.000 2.083 473 R HA -0.118 4.221 4.340 -0.002 0.000 0.237 473 R C 2.479 178.781 176.300 0.004 0.000 1.137 473 R CA 1.670 57.777 56.100 0.010 0.000 0.951 473 R CB -0.444 29.863 30.300 0.012 0.000 0.851 473 R HN 0.232 nan 8.270 nan 0.000 0.434 474 L N 0.026 121.251 121.223 0.003 0.000 2.093 474 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 474 L C 2.636 179.506 176.870 -0.001 0.000 1.085 474 L CA 1.019 55.856 54.840 -0.006 0.000 0.755 474 L CB -0.495 41.559 42.059 -0.008 0.000 0.904 474 L HN 0.241 nan 8.230 nan 0.000 0.435 475 A N -0.034 122.791 122.820 0.009 0.000 2.015 475 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 475 A C 2.346 179.934 177.584 0.007 0.000 1.163 475 A CA 1.513 53.556 52.037 0.010 0.000 0.646 475 A CB -0.475 18.536 19.000 0.019 0.000 0.806 475 A HN 0.382 nan 8.150 nan 0.000 0.448 476 A N -1.874 120.950 122.820 0.007 0.000 2.218 476 A HA 0.420 4.739 4.320 -0.002 0.000 0.209 476 A C 1.771 179.355 177.584 0.000 0.000 1.168 476 A CA 1.138 53.178 52.037 0.005 0.000 0.804 476 A CB -0.814 18.191 19.000 0.007 0.000 0.834 476 A HN 1.820 nan 8.150 nan 0.000 0.482 477 G N -0.418 108.380 108.800 -0.004 0.000 2.143 477 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.248 477 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.248 477 G C 0.172 175.065 174.900 -0.011 0.000 0.991 477 G CA 0.651 45.746 45.100 -0.009 0.000 0.689 477 G HN 0.590 nan 8.290 nan 0.000 0.522 478 K N 0.422 120.818 120.400 -0.007 0.000 2.087 478 K HA 0.575 4.894 4.320 -0.002 0.000 0.255 478 K C 0.448 177.041 176.600 -0.012 0.000 0.988 478 K CA -0.371 55.913 56.287 -0.004 0.000 0.915 478 K CB 0.990 33.493 32.500 0.005 0.000 1.043 478 K HN 0.137 nan 8.250 nan 0.000 0.457 479 S N 0.719 116.414 115.700 -0.009 0.000 2.584 479 S HA 0.127 4.596 4.470 -0.002 0.000 0.273 479 S C 0.430 175.013 174.600 -0.028 0.000 1.311 479 S CA -0.841 57.337 58.200 -0.036 0.000 1.034 479 S CB 1.009 64.191 63.200 -0.031 0.000 0.939 479 S HN 0.529 nan 8.310 nan 0.000 0.513 480 V N -0.807 119.032 119.914 -0.125 0.000 2.925 480 V HA 0.778 4.897 4.120 -0.002 0.000 0.361 480 V C 0.308 176.018 176.094 -0.640 0.000 1.361 480 V CA 0.094 62.302 62.300 -0.154 0.000 1.184 480 V CB -0.298 31.476 31.823 -0.082 0.000 1.245 480 V HN 0.919 nan 8.190 nan 0.000 0.575 481 G N 0.568 108.810 108.800 -0.929 0.000 2.495 481 G HA2 0.547 4.506 3.960 -0.002 0.000 0.294 481 G HA3 0.547 4.506 3.960 -0.002 0.000 0.294 481 G C -0.765 173.533 174.900 -1.003 0.000 1.397 481 G CA -0.409 43.707 45.100 -1.641 0.000 0.790 481 G HN 0.755 nan 8.290 nan 0.000 0.486 482 I N -1.319 118.866 120.570 -0.643 0.000 3.194 482 I HA 0.418 4.587 4.170 -0.002 0.000 0.283 482 I C 0.679 176.727 176.117 -0.116 0.000 1.199 482 I CA -0.796 60.428 61.300 -0.126 0.000 1.328 482 I CB 0.511 38.531 38.000 0.033 0.000 1.404 482 I HN 0.623 nan 8.210 nan 0.000 0.618 483 K N 2.216 122.599 120.400 -0.029 0.000 2.382 483 K HA 0.385 4.704 4.320 -0.002 0.000 0.275 483 K C 0.793 177.364 176.600 -0.049 0.000 1.009 483 K CA 0.055 56.320 56.287 -0.037 0.000 0.970 483 K CB 0.435 32.930 32.500 -0.008 0.000 0.934 483 K HN 1.116 nan 8.250 nan 0.000 0.479 484 G N 0.449 109.216 108.800 -0.055 0.000 2.199 484 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.254 484 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.254 484 G C -0.109 174.745 174.900 -0.076 0.000 0.982 484 G CA 0.193 45.260 45.100 -0.056 0.000 0.632 484 G HN 0.632 nan 8.290 nan 0.000 0.529 485 E N 0.000 120.134 120.200 -0.110 0.000 2.725 485 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 485 E CA 0.000 56.315 56.400 -0.141 0.000 0.976 485 E CB 0.000 29.568 29.700 -0.220 0.000 0.812 485 E HN 0.000 nan 8.360 nan 0.000 0.440