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 1jku_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.136 176.300 -0.274 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 F N 1.312 121.316 119.950 0.089 0.000 2.579 2 F HA 0.722 5.247 4.527 -0.003 0.000 0.324 2 F C -0.467 175.382 175.800 0.082 0.000 1.058 2 F CA -0.563 57.493 58.000 0.094 0.000 0.944 2 F CB 2.192 41.254 39.000 0.104 0.000 1.245 2 F HN 0.332 nan 8.300 nan 0.000 0.477 3 K N -0.028 120.541 120.400 0.282 0.000 2.443 3 K HA 0.456 4.774 4.320 -0.003 0.000 0.251 3 K C -1.793 174.955 176.600 0.247 0.000 0.972 3 K CA -1.084 55.329 56.287 0.210 0.000 0.833 3 K CB 2.617 35.194 32.500 0.128 0.000 1.317 3 K HN 0.673 nan 8.250 nan 0.000 0.441 4 H N -0.341 118.784 119.070 0.091 0.000 2.690 4 H HA 0.376 4.930 4.556 -0.003 0.000 0.368 4 H C -1.464 173.895 175.328 0.052 0.000 1.150 4 H CA -0.258 55.832 56.048 0.070 0.000 1.174 4 H CB 2.107 31.898 29.762 0.050 0.000 1.684 4 H HN 0.464 nan 8.280 nan 0.000 0.538 5 T N 3.368 117.597 114.554 -0.543 0.000 2.863 5 T HA 0.280 4.628 4.350 -0.003 0.000 0.285 5 T C 0.919 175.189 174.700 -0.716 0.000 1.009 5 T CA -0.767 61.070 62.100 -0.438 0.000 0.989 5 T CB 0.907 69.664 68.868 -0.185 0.000 1.004 5 T HN 0.677 nan 8.240 nan 0.000 0.455 6 R N 1.715 121.999 120.500 -0.360 0.000 2.193 6 R HA 0.048 4.386 4.340 -0.003 0.000 0.229 6 R C 0.180 176.418 176.300 -0.104 0.000 1.110 6 R CA 0.621 56.619 56.100 -0.169 0.000 0.988 6 R CB -0.208 30.077 30.300 -0.024 0.000 0.871 6 R HN 0.393 nan 8.270 nan 0.000 0.458 7 K N 1.345 121.678 120.400 -0.111 0.000 2.412 7 K HA 0.145 4.464 4.320 -0.003 0.000 0.281 7 K C 0.218 176.791 176.600 -0.044 0.000 1.027 7 K CA 0.005 56.256 56.287 -0.060 0.000 0.989 7 K CB 0.175 32.643 32.500 -0.054 0.000 0.935 7 K HN -0.019 nan 8.250 nan 0.000 0.475 8 L N 2.323 123.536 121.223 -0.017 0.000 2.436 8 L HA 0.113 4.451 4.340 -0.003 0.000 0.265 8 L C 2.084 178.958 176.870 0.007 0.000 1.168 8 L CA -0.143 54.704 54.840 0.012 0.000 0.815 8 L CB 0.430 42.497 42.059 0.014 0.000 1.109 8 L HN 0.674 nan 8.230 nan 0.000 0.462 9 Q N 1.217 121.053 119.800 0.061 0.000 2.096 9 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 9 Q C -0.576 175.411 176.000 -0.021 0.000 0.982 9 Q CA 1.768 57.620 55.803 0.082 0.000 0.850 9 Q CB 0.257 29.130 28.738 0.224 0.000 0.901 9 Q HN 0.577 nan 8.270 nan 0.000 0.422 10 Y N -0.527 119.598 120.300 -0.292 0.000 2.625 10 Y HA 0.274 4.822 4.550 -0.003 0.000 0.338 10 Y C -1.101 174.640 175.900 -0.266 0.000 1.123 10 Y CA -1.540 56.260 58.100 -0.501 0.000 1.046 10 Y CB 1.077 38.732 38.460 -1.342 0.000 1.299 10 Y HN 0.003 nan 8.280 nan 0.000 0.464 11 N N 2.079 120.223 118.700 -0.926 0.000 2.293 11 N HA 0.255 4.993 4.740 -0.003 0.000 0.253 11 N C -0.492 174.925 175.510 -0.155 0.000 1.248 11 N CA 1.133 53.887 53.050 -0.493 0.000 0.845 11 N CB 0.866 38.996 38.487 -0.595 0.000 1.073 11 N HN 0.680 nan 8.380 nan 0.000 0.464 12 A N 2.057 124.840 122.820 -0.061 0.000 2.843 12 A HA 0.130 4.448 4.320 -0.003 0.000 0.248 12 A C 0.178 177.789 177.584 0.046 0.000 0.904 12 A CA -0.479 51.585 52.037 0.045 0.000 1.091 12 A CB 0.184 19.248 19.000 0.107 0.000 1.208 12 A HN 0.542 nan 8.150 nan 0.000 0.476 13 K N 1.959 122.280 120.400 -0.132 0.000 2.323 13 K HA 0.547 4.865 4.320 -0.003 0.000 0.259 13 K C -2.964 173.479 176.600 -0.262 0.000 0.947 13 K CA -2.097 53.945 56.287 -0.409 0.000 0.819 13 K CB 2.282 34.407 32.500 -0.624 0.000 1.109 13 K HN 0.211 nan 8.250 nan 0.000 0.429 14 P HA 0.141 nan 4.420 nan 0.000 0.279 14 P C -0.483 176.731 177.300 -0.143 0.000 1.252 14 P CA -0.254 62.775 63.100 -0.119 0.000 0.811 14 P CB 0.963 32.630 31.700 -0.056 0.000 1.035 15 D N 0.344 120.688 120.400 -0.093 0.000 2.183 15 D HA -0.015 4.624 4.640 -0.003 0.000 0.203 15 D C 0.785 177.045 176.300 -0.067 0.000 0.969 15 D CA 1.418 55.368 54.000 -0.083 0.000 0.842 15 D CB 0.322 41.087 40.800 -0.058 0.000 0.957 15 D HN 0.373 nan 8.370 nan 0.000 0.484 16 R N -0.792 119.678 120.500 -0.049 0.000 2.799 16 R HA 0.374 4.712 4.340 -0.003 0.000 0.270 16 R C -0.481 175.814 176.300 -0.008 0.000 1.010 16 R CA -0.636 55.449 56.100 -0.026 0.000 0.916 16 R CB 1.983 32.272 30.300 -0.019 0.000 1.228 16 R HN -0.041 nan 8.270 nan 0.000 0.469 17 S N -0.058 115.647 115.700 0.010 0.000 2.603 17 S HA 0.315 4.783 4.470 -0.003 0.000 0.268 17 S C -0.350 174.262 174.600 0.021 0.000 1.317 17 S CA -0.315 57.901 58.200 0.027 0.000 1.012 17 S CB 1.187 64.411 63.200 0.039 0.000 0.926 17 S HN 0.605 nan 8.310 nan 0.000 0.539 18 D N 1.061 121.476 120.400 0.026 0.000 2.296 18 D HA 0.292 4.930 4.640 -0.003 0.000 0.224 18 D C -2.503 173.817 176.300 0.033 0.000 1.324 18 D CA -1.421 52.595 54.000 0.026 0.000 0.940 18 D CB 1.550 42.360 40.800 0.018 0.000 1.492 18 D HN 0.243 nan 8.370 nan 0.000 0.531 19 P HA -0.002 nan 4.420 nan 0.000 0.226 19 P C 1.696 179.044 177.300 0.080 0.000 1.153 19 P CA 0.170 63.303 63.100 0.055 0.000 0.777 19 P CB 0.591 32.337 31.700 0.076 0.000 0.794 20 I N -1.052 119.557 120.570 0.065 0.000 2.286 20 I HA -0.092 4.077 4.170 -0.003 0.000 0.245 20 I C 2.264 178.419 176.117 0.065 0.000 1.104 20 I CA 1.288 62.628 61.300 0.067 0.000 1.397 20 I CB -1.299 36.730 38.000 0.049 0.000 1.072 20 I HN 0.010 nan 8.210 nan 0.000 0.417 21 M N 1.364 120.993 119.600 0.049 0.000 2.229 21 M HA -0.039 4.439 4.480 -0.003 0.000 0.264 21 M C 2.228 178.564 176.300 0.060 0.000 1.063 21 M CA 1.694 57.021 55.300 0.046 0.000 1.114 21 M CB -0.480 32.137 32.600 0.028 0.000 1.387 21 M HN 0.166 nan 8.290 nan 0.000 0.420 22 A N 0.003 122.858 122.820 0.058 0.000 1.902 22 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 22 A C 2.321 179.994 177.584 0.149 0.000 1.181 22 A CA 1.980 54.047 52.037 0.052 0.000 0.623 22 A CB -0.779 18.199 19.000 -0.038 0.000 0.818 22 A HN 0.602 nan 8.150 nan 0.000 0.443 23 R N -0.424 120.193 120.500 0.195 0.000 2.081 23 R HA -0.115 4.223 4.340 -0.003 0.000 0.235 23 R C 2.375 178.750 176.300 0.125 0.000 1.131 23 R CA 1.506 57.731 56.100 0.208 0.000 0.960 23 R CB -0.248 30.140 30.300 0.148 0.000 0.856 23 R HN 0.519 nan 8.270 nan 0.000 0.436 24 R N 0.194 120.750 120.500 0.094 0.000 2.096 24 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 24 R C 2.319 178.667 176.300 0.080 0.000 1.127 24 R CA 1.279 57.424 56.100 0.076 0.000 0.968 24 R CB -0.348 29.989 30.300 0.062 0.000 0.861 24 R HN 0.296 nan 8.270 nan 0.000 0.440 25 L N 1.009 122.282 121.223 0.084 0.000 2.362 25 L HA -0.137 4.201 4.340 -0.003 0.000 0.219 25 L C 2.306 179.229 176.870 0.088 0.000 1.134 25 L CA 0.639 55.527 54.840 0.081 0.000 0.807 25 L CB -0.257 41.845 42.059 0.072 0.000 0.927 25 L HN 0.183 nan 8.230 nan 0.000 0.447 26 Q N -0.138 119.724 119.800 0.104 0.000 2.297 26 Q HA -0.268 4.070 4.340 -0.003 0.000 0.208 26 Q C 1.909 177.964 176.000 0.092 0.000 0.981 26 Q CA 1.318 57.182 55.803 0.102 0.000 0.876 26 Q CB -0.045 28.756 28.738 0.105 0.000 0.921 26 Q HN 0.464 nan 8.270 nan 0.000 0.446 27 E N 0.293 120.546 120.200 0.088 0.000 2.106 27 E HA -0.074 4.274 4.350 -0.003 0.000 0.192 27 E C 1.672 178.331 176.600 0.098 0.000 0.984 27 E CA 1.256 57.709 56.400 0.088 0.000 0.806 27 E CB -0.005 29.743 29.700 0.081 0.000 0.750 27 E HN 0.125 nan 8.360 nan 0.000 0.458 28 S N -0.332 115.425 115.700 0.093 0.000 2.489 28 S HA 0.000 4.468 4.470 -0.003 0.000 0.228 28 S C 1.423 176.076 174.600 0.089 0.000 0.995 28 S CA 0.496 58.755 58.200 0.098 0.000 0.934 28 S CB -0.032 63.223 63.200 0.092 0.000 0.771 28 S HN 0.227 nan 8.310 nan 0.000 0.522 29 L N 1.137 122.405 121.223 0.076 0.000 2.265 29 L HA 0.414 4.752 4.340 -0.003 0.000 0.195 29 L C 1.852 178.744 176.870 0.037 0.000 1.083 29 L CA 1.613 56.477 54.840 0.039 0.000 0.798 29 L CB -0.914 41.163 42.059 0.031 0.000 0.989 29 L HN 0.252 nan 8.230 nan 0.000 0.472 30 G N -0.830 108.037 108.800 0.111 0.000 3.453 30 G HA2 0.369 4.327 3.960 -0.003 0.000 0.263 30 G HA3 0.369 4.327 3.960 -0.003 0.000 0.263 30 G C 0.538 175.670 174.900 0.387 0.000 1.060 30 G CA 0.289 45.533 45.100 0.240 0.000 0.793 30 G HN 0.557 nan 8.290 nan 0.000 0.532 31 G N -0.864 108.076 108.800 0.233 0.000 2.547 31 G HA2 0.324 4.282 3.960 -0.003 0.000 0.291 31 G HA3 0.324 4.282 3.960 -0.003 0.000 0.291 31 G C 0.771 175.576 174.900 -0.159 0.000 1.211 31 G CA -0.076 45.077 45.100 0.089 0.000 0.950 31 G HN 0.196 nan 8.290 nan 0.000 0.504 32 Q N -0.752 118.643 119.800 -0.674 0.000 2.096 32 Q HA -0.150 4.188 4.340 -0.003 0.000 0.208 32 Q C 1.069 176.512 176.000 -0.929 0.000 0.993 32 Q CA 1.837 56.710 55.803 -1.550 0.000 0.862 32 Q CB -0.106 27.906 28.738 -1.210 0.000 0.915 32 Q HN 0.697 nan 8.270 nan 0.000 0.416 33 W N 0.266 121.443 121.300 -0.206 0.000 3.067 33 W HA 0.405 5.064 4.660 -0.002 0.000 0.417 33 W C 0.654 177.173 176.519 -0.000 0.000 1.029 33 W CA -0.544 56.754 57.345 -0.079 0.000 1.992 33 W CB 0.370 29.783 29.460 -0.077 0.000 1.122 33 W HN 0.167 nan 8.180 nan 0.000 0.681 34 G N 0.342 109.259 108.800 0.195 0.000 2.535 34 G HA2 0.035 3.993 3.960 -0.003 0.000 0.282 34 G HA3 0.035 3.993 3.960 -0.003 0.000 0.282 34 G C 0.859 175.847 174.900 0.148 0.000 1.350 34 G CA -0.270 44.932 45.100 0.170 0.000 1.039 34 G HN 0.018 nan 8.290 nan 0.000 0.509 35 E N -0.511 119.753 120.200 0.106 0.000 2.204 35 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 35 E C 2.610 179.190 176.600 -0.033 0.000 0.989 35 E CA 1.341 57.788 56.400 0.078 0.000 0.824 35 E CB -0.534 29.239 29.700 0.121 0.000 0.756 35 E HN 0.407 nan 8.360 nan 0.000 0.477 36 T N 0.886 115.363 114.554 -0.129 0.000 2.777 36 T HA -0.085 4.263 4.350 -0.003 0.000 0.266 36 T C 1.974 176.559 174.700 -0.191 0.000 1.040 36 T CA 1.608 63.479 62.100 -0.383 0.000 1.141 36 T CB -0.316 68.006 68.868 -0.910 0.000 0.868 36 T HN 0.168 nan 8.240 nan 0.000 0.444 37 T N 1.231 115.905 114.554 0.199 0.000 2.684 37 T HA -0.081 4.268 4.350 -0.003 0.000 0.267 37 T C 2.239 176.984 174.700 0.074 0.000 1.036 37 T CA 1.455 63.796 62.100 0.401 0.000 1.148 37 T CB -0.849 68.251 68.868 0.386 0.000 0.863 37 T HN 0.523 nan 8.240 nan 0.000 0.436 38 G N 1.103 109.849 108.800 -0.089 0.000 2.421 38 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.216 38 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.216 38 G C 1.567 176.033 174.900 -0.724 0.000 1.171 38 G CA 0.970 45.725 45.100 -0.574 0.000 0.775 38 G HN 0.462 nan 8.290 nan 0.000 0.543 39 M N -0.262 119.148 119.600 -0.317 0.000 2.065 39 M HA -0.095 4.383 4.480 -0.003 0.000 0.259 39 M C 2.485 178.661 176.300 -0.207 0.000 1.069 39 M CA 1.729 56.892 55.300 -0.227 0.000 1.110 39 M CB -0.168 32.324 32.600 -0.180 0.000 1.328 39 M HN 0.139 nan 8.290 nan 0.000 0.405 40 M N -0.120 119.393 119.600 -0.145 0.000 2.132 40 M HA -0.101 4.377 4.480 -0.003 0.000 0.263 40 M C 2.296 178.583 176.300 -0.022 0.000 1.065 40 M CA 1.492 56.770 55.300 -0.037 0.000 1.122 40 M CB -1.484 31.186 32.600 0.117 0.000 1.365 40 M HN 0.314 nan 8.290 nan 0.000 0.411 41 S N -0.007 115.670 115.700 -0.039 0.000 2.356 41 S HA -0.131 4.337 4.470 -0.003 0.000 0.223 41 S C 1.843 176.476 174.600 0.055 0.000 1.032 41 S CA 1.177 59.386 58.200 0.015 0.000 1.005 41 S CB -0.391 62.891 63.200 0.137 0.000 0.867 41 S HN 0.375 nan 8.310 nan 0.000 0.449 42 Y N 1.631 121.933 120.300 0.004 0.000 2.263 42 Y HA 0.131 4.679 4.550 -0.003 0.000 0.292 42 Y C 2.095 177.891 175.900 -0.173 0.000 1.130 42 Y CA -0.281 57.785 58.100 -0.056 0.000 1.179 42 Y CB -1.165 37.289 38.460 -0.010 0.000 0.998 42 Y HN 0.165 nan 8.280 nan 0.000 0.532 43 L N -1.071 120.049 121.223 -0.172 0.000 2.056 43 L HA -0.194 4.144 4.340 -0.003 0.000 0.207 43 L C 2.423 178.896 176.870 -0.662 0.000 1.078 43 L CA 1.401 55.858 54.840 -0.638 0.000 0.749 43 L CB -0.692 40.844 42.059 -0.873 0.000 0.901 43 L HN 0.101 nan 8.230 nan 0.000 0.433 44 S N -0.448 115.124 115.700 -0.213 0.000 2.356 44 S HA -0.243 4.225 4.470 -0.003 0.000 0.223 44 S C 1.944 176.589 174.600 0.075 0.000 1.032 44 S CA 1.362 59.606 58.200 0.073 0.000 1.005 44 S CB -0.221 63.042 63.200 0.106 0.000 0.867 44 S HN 0.450 nan 8.310 nan 0.000 0.449 45 Q N 0.282 120.099 119.800 0.028 0.000 2.124 45 Q HA -0.041 4.298 4.340 -0.003 0.000 0.202 45 Q C 2.485 178.513 176.000 0.048 0.000 0.977 45 Q CA 1.300 57.129 55.803 0.044 0.000 0.850 45 Q CB -0.489 28.276 28.738 0.045 0.000 0.901 45 Q HN 0.620 nan 8.270 nan 0.000 0.429 46 G N -0.057 108.733 108.800 -0.017 0.000 2.408 46 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.217 46 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.217 46 G C 0.724 175.683 174.900 0.099 0.000 1.150 46 G CA 0.311 45.407 45.100 -0.006 0.000 0.776 46 G HN 0.294 nan 8.290 nan 0.000 0.542 47 W N 1.005 122.355 121.300 0.084 0.000 2.402 47 W HA 0.202 4.859 4.660 -0.003 0.000 0.286 47 W C 2.741 179.290 176.519 0.049 0.000 1.221 47 W CA 0.573 57.957 57.345 0.065 0.000 1.257 47 W CB -0.787 28.715 29.460 0.071 0.000 1.120 47 W HN 0.315 nan 8.180 nan 0.000 0.551 48 A N -0.302 122.674 122.820 0.260 0.000 2.067 48 A HA -0.027 4.291 4.320 -0.003 0.000 0.217 48 A C 1.459 179.112 177.584 0.115 0.000 1.156 48 A CA 0.711 52.842 52.037 0.157 0.000 0.683 48 A CB -0.622 18.446 19.000 0.113 0.000 0.808 48 A HN -0.007 nan 8.150 nan 0.000 0.455 49 S N 0.244 116.015 115.700 0.118 0.000 2.531 49 S HA 0.279 4.747 4.470 -0.003 0.000 0.279 49 S C 1.158 175.814 174.600 0.094 0.000 1.305 49 S CA 0.414 58.673 58.200 0.098 0.000 1.058 49 S CB 0.498 63.763 63.200 0.108 0.000 0.899 49 S HN 0.611 nan 8.310 nan 0.000 0.493 50 T N 1.766 116.368 114.554 0.079 0.000 3.084 50 T HA 0.409 4.757 4.350 -0.003 0.000 0.270 50 T C 0.871 175.616 174.700 0.075 0.000 1.008 50 T CA 0.020 62.162 62.100 0.069 0.000 0.900 50 T CB 0.182 69.083 68.868 0.055 0.000 1.084 50 T HN 0.576 nan 8.240 nan 0.000 0.538 51 G N 1.452 110.308 108.800 0.095 0.000 2.773 51 G HA2 0.615 4.573 3.960 -0.003 0.000 0.186 51 G HA3 0.615 4.573 3.960 -0.003 0.000 0.186 51 G C 0.149 175.113 174.900 0.106 0.000 1.411 51 G CA -0.549 44.621 45.100 0.117 0.000 1.054 51 G HN 0.629 nan 8.290 nan 0.000 0.579 52 A N -0.430 122.469 122.820 0.132 0.000 2.546 52 A HA 0.281 4.599 4.320 -0.003 0.000 0.243 52 A C 1.374 178.944 177.584 -0.023 0.000 1.063 52 A CA 0.136 52.191 52.037 0.030 0.000 0.757 52 A CB 0.163 19.142 19.000 -0.035 0.000 0.991 52 A HN 0.547 nan 8.150 nan 0.000 0.503 53 E N 2.052 122.222 120.200 -0.051 0.000 2.204 53 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 53 E C 1.763 178.301 176.600 -0.103 0.000 0.990 53 E CA 1.302 57.676 56.400 -0.043 0.000 0.821 53 E CB -0.076 29.603 29.700 -0.034 0.000 0.750 53 E HN 0.850 nan 8.360 nan 0.000 0.477 54 K N 0.065 120.316 120.400 -0.249 0.000 2.044 54 K HA -0.200 4.118 4.320 -0.003 0.000 0.210 54 K C 1.845 178.280 176.600 -0.275 0.000 1.049 54 K CA 1.513 57.588 56.287 -0.354 0.000 0.927 54 K CB -0.112 32.001 32.500 -0.644 0.000 0.713 54 K HN 0.069 nan 8.250 nan 0.000 0.443 55 Y N 0.500 120.828 120.300 0.048 0.000 2.314 55 Y HA 0.032 4.580 4.550 -0.003 0.000 0.294 55 Y C 2.255 178.185 175.900 0.050 0.000 1.119 55 Y CA 0.871 59.005 58.100 0.057 0.000 1.179 55 Y CB -0.492 38.007 38.460 0.065 0.000 1.025 55 Y HN 0.050 nan 8.280 nan 0.000 0.541 56 K N 0.642 121.138 120.400 0.160 0.000 2.026 56 K HA -0.241 4.077 4.320 -0.003 0.000 0.208 56 K C 1.693 178.337 176.600 0.074 0.000 1.048 56 K CA 2.099 58.453 56.287 0.110 0.000 0.929 56 K CB -0.288 32.266 32.500 0.091 0.000 0.713 56 K HN 0.275 nan 8.250 nan 0.000 0.439 57 D N 0.093 120.521 120.400 0.047 0.000 2.149 57 D HA -0.162 4.476 4.640 -0.003 0.000 0.201 57 D C 1.946 178.268 176.300 0.036 0.000 0.972 57 D CA 0.593 54.611 54.000 0.030 0.000 0.835 57 D CB 0.026 40.831 40.800 0.009 0.000 0.966 57 D HN 0.192 nan 8.370 nan 0.000 0.476 58 L N 0.201 121.458 121.223 0.057 0.000 2.042 58 L HA -0.097 4.241 4.340 -0.003 0.000 0.210 58 L C 2.050 178.963 176.870 0.072 0.000 1.076 58 L CA 1.553 56.431 54.840 0.062 0.000 0.749 58 L CB -0.492 41.641 42.059 0.124 0.000 0.893 58 L HN 0.191 nan 8.230 nan 0.000 0.432 59 L N -1.446 119.837 121.223 0.100 0.000 2.046 59 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 59 L C 2.460 179.358 176.870 0.047 0.000 1.077 59 L CA 1.287 56.174 54.840 0.078 0.000 0.747 59 L CB -0.569 41.527 42.059 0.062 0.000 0.896 59 L HN 0.286 nan 8.230 nan 0.000 0.432 60 L N -0.771 120.461 121.223 0.015 0.000 2.093 60 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 60 L C 2.239 179.130 176.870 0.035 0.000 1.085 60 L CA 0.852 55.688 54.840 -0.007 0.000 0.755 60 L CB -0.637 41.416 42.059 -0.011 0.000 0.904 60 L HN 0.233 nan 8.230 nan 0.000 0.435 61 D N -0.267 120.150 120.400 0.030 0.000 2.104 61 D HA -0.161 4.477 4.640 -0.003 0.000 0.194 61 D C 2.193 178.510 176.300 0.029 0.000 0.994 61 D CA 1.901 55.920 54.000 0.031 0.000 0.830 61 D CB -0.199 40.608 40.800 0.012 0.000 0.959 61 D HN 0.255 nan 8.370 nan 0.000 0.452 62 T N -0.361 114.192 114.554 -0.002 0.000 2.812 62 T HA -0.012 4.337 4.350 -0.003 0.000 0.264 62 T C 1.986 176.761 174.700 0.125 0.000 1.042 62 T CA 1.228 63.292 62.100 -0.059 0.000 1.140 62 T CB -0.556 68.169 68.868 -0.239 0.000 0.870 62 T HN 0.228 nan 8.240 nan 0.000 0.445 63 G N 1.352 110.277 108.800 0.208 0.000 2.440 63 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.218 63 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.218 63 G C 1.695 176.639 174.900 0.075 0.000 1.154 63 G CA 1.461 46.662 45.100 0.168 0.000 0.767 63 G HN 0.443 nan 8.290 nan 0.000 0.552 64 T N 0.120 114.740 114.554 0.111 0.000 2.821 64 T HA -0.052 4.296 4.350 -0.003 0.000 0.267 64 T C 2.100 176.840 174.700 0.065 0.000 1.046 64 T CA 1.408 63.600 62.100 0.153 0.000 1.139 64 T CB -0.099 68.906 68.868 0.227 0.000 0.871 64 T HN 0.526 nan 8.240 nan 0.000 0.454 65 E N 0.719 120.935 120.200 0.027 0.000 2.077 65 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 65 E C 2.045 178.478 176.600 -0.279 0.000 0.989 65 E CA 0.909 57.270 56.400 -0.065 0.000 0.800 65 E CB 0.090 29.783 29.700 -0.013 0.000 0.746 65 E HN 0.348 nan 8.360 nan 0.000 0.452 66 E N 0.122 120.222 120.200 -0.167 0.000 2.204 66 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 66 E C 2.012 178.554 176.600 -0.096 0.000 0.990 66 E CA 0.950 57.252 56.400 -0.163 0.000 0.821 66 E CB -0.214 29.481 29.700 -0.009 0.000 0.750 66 E HN 0.499 nan 8.360 nan 0.000 0.477 67 M N 0.270 119.826 119.600 -0.073 0.000 2.159 67 M HA -0.096 4.382 4.480 -0.003 0.000 0.263 67 M C 2.395 178.702 176.300 0.012 0.000 1.063 67 M CA 1.474 56.744 55.300 -0.051 0.000 1.110 67 M CB -0.314 32.245 32.600 -0.068 0.000 1.374 67 M HN 0.053 nan 8.290 nan 0.000 0.411 68 A N -0.239 122.594 122.820 0.023 0.000 1.933 68 A HA -0.182 4.136 4.320 -0.003 0.000 0.218 68 A C 1.691 179.419 177.584 0.240 0.000 1.175 68 A CA 1.555 53.666 52.037 0.122 0.000 0.628 68 A CB -1.195 17.890 19.000 0.141 0.000 0.814 68 A HN 0.596 nan 8.150 nan 0.000 0.444 69 H N -1.424 117.729 119.070 0.139 0.000 2.395 69 H HA -0.038 4.517 4.556 -0.003 0.000 0.299 69 H C 2.093 177.474 175.328 0.088 0.000 1.070 69 H CA 0.782 56.915 56.048 0.143 0.000 1.356 69 H CB 0.067 29.925 29.762 0.161 0.000 1.401 69 H HN 0.301 nan 8.280 nan 0.000 0.524 70 V N 1.177 121.183 119.914 0.153 0.000 2.332 70 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 70 V C 2.376 178.502 176.094 0.053 0.000 1.055 70 V CA 2.137 64.471 62.300 0.056 0.000 1.038 70 V CB -0.406 31.399 31.823 -0.030 0.000 0.651 70 V HN 0.489 nan 8.190 nan 0.000 0.450 71 E N -0.355 119.887 120.200 0.070 0.000 2.051 71 E HA -0.252 4.096 4.350 -0.003 0.000 0.192 71 E C 2.269 178.919 176.600 0.083 0.000 0.991 71 E CA 1.691 58.132 56.400 0.068 0.000 0.799 71 E CB -0.164 29.599 29.700 0.105 0.000 0.748 71 E HN 0.545 nan 8.360 nan 0.000 0.449 72 M N 0.132 119.808 119.600 0.126 0.000 2.086 72 M HA -0.151 4.327 4.480 -0.003 0.000 0.261 72 M C 2.322 178.685 176.300 0.105 0.000 1.067 72 M CA 1.399 56.774 55.300 0.125 0.000 1.116 72 M CB -0.197 32.503 32.600 0.167 0.000 1.348 72 M HN 0.195 nan 8.290 nan 0.000 0.407 73 I N -0.590 120.041 120.570 0.103 0.000 2.286 73 I HA -0.258 3.910 4.170 -0.003 0.000 0.248 73 I C 2.411 178.557 176.117 0.049 0.000 1.115 73 I CA 1.053 62.401 61.300 0.080 0.000 1.392 73 I CB -0.352 37.696 38.000 0.080 0.000 1.065 73 I HN 0.209 nan 8.210 nan 0.000 0.418 74 S N 0.029 115.746 115.700 0.028 0.000 2.370 74 S HA -0.184 4.284 4.470 -0.003 0.000 0.226 74 S C 2.072 176.660 174.600 -0.021 0.000 1.033 74 S CA 1.973 60.168 58.200 -0.008 0.000 1.011 74 S CB -0.400 62.785 63.200 -0.026 0.000 0.852 74 S HN 0.469 nan 8.310 nan 0.000 0.457 75 T N 1.972 116.526 114.554 0.000 0.000 2.777 75 T HA -0.047 4.301 4.350 -0.003 0.000 0.266 75 T C 1.849 176.570 174.700 0.035 0.000 1.040 75 T CA 1.479 63.562 62.100 -0.028 0.000 1.141 75 T CB -0.307 68.575 68.868 0.023 0.000 0.868 75 T HN 0.291 nan 8.240 nan 0.000 0.444 76 M N 1.172 120.841 119.600 0.114 0.000 2.117 76 M HA 0.044 4.522 4.480 -0.003 0.000 0.262 76 M C 1.886 178.249 176.300 0.104 0.000 1.065 76 M CA 1.450 56.851 55.300 0.168 0.000 1.114 76 M CB -0.725 31.946 32.600 0.118 0.000 1.361 76 M HN 0.213 nan 8.290 nan 0.000 0.408 77 I N -0.240 120.351 120.570 0.035 0.000 2.208 77 I HA -0.254 3.915 4.170 -0.003 0.000 0.245 77 I C 2.387 178.465 176.117 -0.065 0.000 1.097 77 I CA 1.482 62.768 61.300 -0.024 0.000 1.363 77 I CB -1.232 36.740 38.000 -0.046 0.000 1.051 77 I HN 0.532 nan 8.210 nan 0.000 0.413 78 G N -0.188 108.562 108.800 -0.083 0.000 2.421 78 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.216 78 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.216 78 G C 1.476 176.330 174.900 -0.076 0.000 1.171 78 G CA 0.651 45.673 45.100 -0.129 0.000 0.775 78 G HN 0.250 nan 8.290 nan 0.000 0.543 79 Y N 0.584 120.863 120.300 -0.035 0.000 2.181 79 Y HA 0.050 4.598 4.550 -0.003 0.000 0.288 79 Y C 2.778 178.661 175.900 -0.027 0.000 1.146 79 Y CA 0.721 58.806 58.100 -0.026 0.000 1.164 79 Y CB -0.375 38.073 38.460 -0.021 0.000 0.982 79 Y HN 0.069 nan 8.280 nan 0.000 0.515 80 L N -0.804 120.500 121.223 0.134 0.000 2.275 80 L HA -0.189 4.149 4.340 -0.003 0.000 0.215 80 L C 1.647 178.532 176.870 0.025 0.000 1.119 80 L CA 0.900 55.777 54.840 0.061 0.000 0.790 80 L CB -0.380 41.700 42.059 0.036 0.000 0.919 80 L HN 0.245 nan 8.230 nan 0.000 0.443 81 L N -0.938 120.279 121.223 -0.010 0.000 2.592 81 L HA 0.066 4.404 4.340 -0.003 0.000 0.227 81 L C 0.663 177.544 176.870 0.018 0.000 1.127 81 L CA -0.176 54.648 54.840 -0.028 0.000 0.884 81 L CB -0.135 41.852 42.059 -0.119 0.000 1.065 81 L HN 0.163 nan 8.230 nan 0.000 0.457 82 E N 1.252 121.476 120.200 0.041 0.000 2.465 82 E HA -0.110 4.238 4.350 -0.003 0.000 0.260 82 E C -0.083 176.557 176.600 0.065 0.000 0.980 82 E CA 0.116 56.550 56.400 0.057 0.000 0.927 82 E CB 0.271 30.021 29.700 0.082 0.000 0.934 82 E HN 0.152 nan 8.360 nan 0.000 0.459 83 D N -0.014 120.434 120.400 0.080 0.000 3.039 83 D HA -0.221 4.417 4.640 -0.003 0.000 0.222 83 D C -0.138 176.221 176.300 0.100 0.000 1.179 83 D CA 1.155 55.208 54.000 0.088 0.000 0.880 83 D CB -1.379 39.455 40.800 0.056 0.000 1.115 83 D HN 0.542 nan 8.370 nan 0.000 0.416 84 A N 0.768 123.664 122.820 0.125 0.000 2.483 84 A HA 0.393 4.711 4.320 -0.003 0.000 0.238 84 A C -1.727 175.972 177.584 0.192 0.000 1.070 84 A CA -0.528 51.592 52.037 0.138 0.000 0.770 84 A CB 0.214 19.294 19.000 0.134 0.000 1.008 84 A HN 0.001 nan 8.150 nan 0.000 0.497 85 P HA 0.322 nan 4.420 nan 0.000 0.280 85 P C -0.474 176.917 177.300 0.153 0.000 1.244 85 P CA 0.137 63.261 63.100 0.039 0.000 0.784 85 P CB 0.452 32.158 31.700 0.009 0.000 0.913 86 F N 0.296 120.260 119.950 0.024 0.000 2.974 86 F HA 0.609 5.134 4.527 -0.003 0.000 0.357 86 F C 0.231 176.043 175.800 0.020 0.000 1.114 86 F CA -0.366 57.650 58.000 0.027 0.000 1.099 86 F CB 0.236 39.255 39.000 0.032 0.000 1.205 86 F HN 0.431 nan 8.300 nan 0.000 0.535 87 G N 0.087 108.709 108.800 -0.295 0.000 2.687 87 G HA2 0.469 4.427 3.960 -0.003 0.000 0.291 87 G HA3 0.469 4.427 3.960 -0.003 0.000 0.291 87 G C -2.535 172.274 174.900 -0.153 0.000 1.420 87 G CA -1.376 43.633 45.100 -0.151 0.000 0.796 87 G HN -0.321 nan 8.290 nan 0.000 0.485 88 P HA -0.123 nan 4.420 nan 0.000 0.216 88 P C 1.566 178.813 177.300 -0.088 0.000 1.154 88 P CA 1.370 64.430 63.100 -0.066 0.000 0.865 88 P CB 0.280 31.956 31.700 -0.040 0.000 0.789 89 E N -0.377 119.753 120.200 -0.118 0.000 2.160 89 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 89 E C 1.478 178.001 176.600 -0.129 0.000 0.991 89 E CA 1.065 57.397 56.400 -0.114 0.000 0.810 89 E CB -0.792 28.835 29.700 -0.121 0.000 0.742 89 E HN 0.463 nan 8.360 nan 0.000 0.466 90 D N 0.811 121.100 120.400 -0.184 0.000 2.183 90 D HA -0.060 4.578 4.640 -0.003 0.000 0.203 90 D C 2.226 178.472 176.300 -0.090 0.000 0.969 90 D CA 0.503 54.411 54.000 -0.155 0.000 0.842 90 D CB -0.014 40.661 40.800 -0.209 0.000 0.957 90 D HN 0.196 nan 8.370 nan 0.000 0.484 91 L N 0.819 121.995 121.223 -0.078 0.000 2.093 91 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 91 L C 2.579 179.426 176.870 -0.038 0.000 1.085 91 L CA 0.862 55.673 54.840 -0.047 0.000 0.755 91 L CB -0.311 41.725 42.059 -0.038 0.000 0.904 91 L HN -0.040 nan 8.230 nan 0.000 0.435 92 K N 0.375 120.749 120.400 -0.043 0.000 2.057 92 K HA -0.233 4.085 4.320 -0.003 0.000 0.207 92 K C 2.484 179.066 176.600 -0.030 0.000 1.049 92 K CA 1.177 57.444 56.287 -0.033 0.000 0.931 92 K CB -0.059 32.420 32.500 -0.034 0.000 0.714 92 K HN 0.059 nan 8.250 nan 0.000 0.440 93 R N 0.899 121.377 120.500 -0.036 0.000 2.075 93 R HA -0.118 4.220 4.340 -0.003 0.000 0.232 93 R C -0.338 175.948 176.300 -0.023 0.000 1.126 93 R CA 1.837 57.920 56.100 -0.029 0.000 0.963 93 R CB -0.334 29.945 30.300 -0.035 0.000 0.858 93 R HN 0.200 nan 8.270 nan 0.000 0.435 94 D N 0.023 120.408 120.400 -0.026 0.000 2.328 94 D HA 0.223 4.861 4.640 -0.003 0.000 0.243 94 D C -2.155 174.135 176.300 -0.017 0.000 1.324 94 D CA -2.039 51.951 54.000 -0.018 0.000 0.966 94 D CB 1.662 42.453 40.800 -0.015 0.000 1.324 94 D HN -0.025 nan 8.370 nan 0.000 0.549 95 P HA -0.090 nan 4.420 nan 0.000 0.228 95 P C 1.129 178.425 177.300 -0.007 0.000 1.151 95 P CA 0.595 63.688 63.100 -0.012 0.000 0.770 95 P CB 0.069 31.763 31.700 -0.010 0.000 0.786 96 S N -1.134 114.563 115.700 -0.005 0.000 2.607 96 S HA 0.029 4.497 4.470 -0.003 0.000 0.224 96 S C 1.613 176.214 174.600 0.001 0.000 0.969 96 S CA 0.139 58.339 58.200 -0.001 0.000 0.927 96 S CB -1.279 61.920 63.200 -0.001 0.000 0.772 96 S HN 0.104 nan 8.310 nan 0.000 0.533 97 L N 0.612 121.834 121.223 -0.002 0.000 2.599 97 L HA 0.228 4.566 4.340 -0.003 0.000 0.230 97 L C 2.790 179.664 176.870 0.008 0.000 1.141 97 L CA 0.508 55.350 54.840 0.003 0.000 0.877 97 L CB -0.576 41.480 42.059 -0.004 0.000 1.009 97 L HN 0.470 nan 8.230 nan 0.000 0.447 98 A N 0.443 123.266 122.820 0.005 0.000 1.940 98 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 98 A C 2.487 180.081 177.584 0.016 0.000 1.176 98 A CA 2.386 54.428 52.037 0.009 0.000 0.631 98 A CB -0.766 18.237 19.000 0.005 0.000 0.814 98 A HN 0.473 nan 8.150 nan 0.000 0.446 99 T N -3.650 110.913 114.554 0.015 0.000 2.985 99 T HA -0.080 4.268 4.350 -0.003 0.000 0.266 99 T C 1.789 176.504 174.700 0.025 0.000 1.076 99 T CA 2.032 64.144 62.100 0.019 0.000 1.135 99 T CB -0.713 68.165 68.868 0.016 0.000 0.890 99 T HN 0.299 nan 8.240 nan 0.000 0.480 100 T N 1.909 116.479 114.554 0.027 0.000 2.708 100 T HA 0.060 4.408 4.350 -0.003 0.000 0.266 100 T C 1.950 176.678 174.700 0.047 0.000 1.037 100 T CA 1.509 63.631 62.100 0.036 0.000 1.146 100 T CB -0.394 68.495 68.868 0.034 0.000 0.865 100 T HN 0.319 nan 8.240 nan 0.000 0.435 101 M N 0.653 120.280 119.600 0.045 0.000 2.159 101 M HA -0.082 4.396 4.480 -0.003 0.000 0.263 101 M C 2.646 178.978 176.300 0.053 0.000 1.063 101 M CA 1.385 56.719 55.300 0.058 0.000 1.110 101 M CB -0.384 32.246 32.600 0.050 0.000 1.374 101 M HN 0.313 nan 8.290 nan 0.000 0.411 102 A N -0.337 122.507 122.820 0.040 0.000 2.067 102 A HA -0.014 4.305 4.320 -0.003 0.000 0.219 102 A C 2.086 179.693 177.584 0.038 0.000 1.158 102 A CA 1.708 53.767 52.037 0.035 0.000 0.661 102 A CB -0.946 18.070 19.000 0.027 0.000 0.801 102 A HN 0.576 nan 8.150 nan 0.000 0.452 103 G N -1.610 107.215 108.800 0.042 0.000 3.088 103 G HA2 0.366 4.324 3.960 -0.003 0.000 0.217 103 G HA3 0.366 4.324 3.960 -0.003 0.000 0.217 103 G C 0.569 175.503 174.900 0.056 0.000 1.159 103 G CA -0.335 44.791 45.100 0.043 0.000 0.760 103 G HN 0.412 nan 8.290 nan 0.000 0.550 104 M N 0.650 120.292 119.600 0.070 0.000 2.227 104 M HA 0.213 4.691 4.480 -0.003 0.000 0.316 104 M C -0.288 176.054 176.300 0.070 0.000 1.144 104 M CA -0.571 54.788 55.300 0.098 0.000 1.121 104 M CB 0.939 33.614 32.600 0.125 0.000 1.440 104 M HN -0.093 nan 8.290 nan 0.000 0.473 105 D N 1.950 122.385 120.400 0.059 0.000 2.325 105 D HA 0.162 4.800 4.640 -0.003 0.000 0.251 105 D C -1.896 174.406 176.300 0.004 0.000 1.196 105 D CA -1.933 52.041 54.000 -0.044 0.000 0.866 105 D CB 1.118 41.746 40.800 -0.286 0.000 1.101 105 D HN 0.167 nan 8.370 nan 0.000 0.476 106 P HA -0.102 nan 4.420 nan 0.000 0.219 106 P C 0.673 177.991 177.300 0.030 0.000 1.146 106 P CA 0.973 64.096 63.100 0.038 0.000 0.808 106 P CB 0.297 32.012 31.700 0.024 0.000 0.779 107 E N -1.769 118.432 120.200 0.002 0.000 2.358 107 E HA -0.152 4.197 4.350 -0.003 0.000 0.195 107 E C 1.747 178.421 176.600 0.124 0.000 1.010 107 E CA 0.368 56.776 56.400 0.013 0.000 0.856 107 E CB -0.495 29.208 29.700 0.006 0.000 0.795 107 E HN 0.528 nan 8.360 nan 0.000 0.504 108 H N 0.199 119.336 119.070 0.112 0.000 2.352 108 H HA -0.127 4.427 4.556 -0.003 0.000 0.299 108 H C 2.610 177.960 175.328 0.038 0.000 1.097 108 H CA 1.604 57.721 56.048 0.116 0.000 1.311 108 H CB 0.266 30.069 29.762 0.068 0.000 1.377 108 H HN 0.151 nan 8.280 nan 0.000 0.504 109 S N 0.196 115.957 115.700 0.103 0.000 2.356 109 S HA -0.094 4.375 4.470 -0.003 0.000 0.219 109 S C 2.109 176.625 174.600 -0.141 0.000 1.036 109 S CA 0.598 58.736 58.200 -0.104 0.000 0.965 109 S CB -0.521 62.568 63.200 -0.185 0.000 0.864 109 S HN 0.220 nan 8.310 nan 0.000 0.471 110 L N 1.872 123.047 121.223 -0.080 0.000 2.017 110 L HA 0.080 4.418 4.340 -0.003 0.000 0.208 110 L C 2.366 179.161 176.870 -0.126 0.000 1.073 110 L CA 1.672 56.458 54.840 -0.090 0.000 0.745 110 L CB -0.589 41.442 42.059 -0.047 0.000 0.894 110 L HN 0.284 nan 8.230 nan 0.000 0.432 111 V N -1.569 118.241 119.914 -0.173 0.000 2.575 111 V HA -0.125 3.993 4.120 -0.003 0.000 0.242 111 V C 1.776 177.630 176.094 -0.399 0.000 1.045 111 V CA 1.497 63.593 62.300 -0.340 0.000 1.065 111 V CB -0.603 30.892 31.823 -0.547 0.000 0.717 111 V HN 0.542 nan 8.190 nan 0.000 0.467 112 H N -0.184 118.880 119.070 -0.009 0.000 2.586 112 H HA 0.433 4.987 4.556 -0.003 0.000 0.273 112 H C 1.642 176.947 175.328 -0.038 0.000 0.997 112 H CA 0.546 56.592 56.048 -0.004 0.000 1.177 112 H CB 0.510 30.302 29.762 0.051 0.000 1.471 112 H HN 0.452 nan 8.280 nan 0.000 0.538 113 G N 1.344 110.138 108.800 -0.009 0.000 2.221 113 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.265 113 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.265 113 G C 0.265 175.123 174.900 -0.069 0.000 1.041 113 G CA 0.259 45.310 45.100 -0.080 0.000 0.807 113 G HN 0.479 nan 8.290 nan 0.000 0.502 114 L N -2.277 118.922 121.223 -0.041 0.000 3.512 114 L HA -0.170 4.168 4.340 -0.003 0.000 0.446 114 L C 0.098 176.928 176.870 -0.067 0.000 1.290 114 L CA 0.775 55.583 54.840 -0.053 0.000 0.871 114 L CB -1.675 40.347 42.059 -0.061 0.000 1.767 114 L HN 0.597 nan 8.230 nan 0.000 0.855 115 N N -0.413 118.271 118.700 -0.028 0.000 2.571 115 N HA 0.749 5.487 4.740 -0.003 0.000 0.273 115 N C -0.065 175.396 175.510 -0.081 0.000 1.340 115 N CA 0.014 53.027 53.050 -0.062 0.000 0.789 115 N CB 1.674 40.151 38.487 -0.016 0.000 1.514 115 N HN 0.197 nan 8.380 nan 0.000 0.499 116 A N 0.444 123.193 122.820 -0.119 0.000 2.425 116 A HA 0.436 4.754 4.320 -0.003 0.000 0.242 116 A C 0.688 178.116 177.584 -0.259 0.000 1.077 116 A CA -0.013 51.963 52.037 -0.100 0.000 0.781 116 A CB -0.034 18.922 19.000 -0.073 0.000 1.020 116 A HN 0.674 nan 8.150 nan 0.000 0.494 117 S N 0.180 115.734 115.700 -0.244 0.000 2.768 117 S HA 0.655 5.124 4.470 -0.003 0.000 0.300 117 S C -0.020 174.489 174.600 -0.152 0.000 1.122 117 S CA -0.679 57.241 58.200 -0.468 0.000 0.995 117 S CB 0.865 63.861 63.200 -0.340 0.000 1.195 117 S HN 0.558 nan 8.310 nan 0.000 0.547 118 L N 1.194 122.374 121.223 -0.072 0.000 3.062 118 L HA 0.417 4.755 4.340 -0.003 0.000 0.255 118 L C -0.305 176.623 176.870 0.097 0.000 1.274 118 L CA -0.331 54.514 54.840 0.008 0.000 1.047 118 L CB -0.558 41.506 42.059 0.009 0.000 1.402 118 L HN 0.507 nan 8.230 nan 0.000 0.550 119 N N 0.253 118.996 118.700 0.071 0.000 2.518 119 N HA 0.266 5.005 4.740 -0.003 0.000 0.284 119 N C -0.207 175.366 175.510 0.106 0.000 1.230 119 N CA -0.547 52.565 53.050 0.104 0.000 0.941 119 N CB 0.827 39.352 38.487 0.062 0.000 1.219 119 N HN 0.087 nan 8.380 nan 0.000 0.560 120 N N -0.441 118.327 118.700 0.112 0.000 2.418 120 N HA 0.332 5.070 4.740 -0.003 0.000 0.283 120 N C -2.231 173.311 175.510 0.054 0.000 1.267 120 N CA -1.242 51.866 53.050 0.096 0.000 0.975 120 N CB -0.623 37.927 38.487 0.104 0.000 1.167 120 N HN 0.124 nan 8.380 nan 0.000 0.581 121 P HA 0.016 nan 4.420 nan 0.000 0.225 121 P C 0.013 177.321 177.300 0.013 0.000 1.148 121 P CA 1.094 64.214 63.100 0.032 0.000 0.779 121 P CB 0.089 31.817 31.700 0.047 0.000 0.780 122 N N -1.475 117.238 118.700 0.021 0.000 2.235 122 N HA 0.137 4.875 4.740 -0.003 0.000 0.209 122 N C 1.219 176.735 175.510 0.010 0.000 1.122 122 N CA 0.762 53.821 53.050 0.015 0.000 0.845 122 N CB 0.225 38.726 38.487 0.023 0.000 1.004 122 N HN 0.091 nan 8.380 nan 0.000 0.499 123 G N 0.174 108.978 108.800 0.008 0.000 2.176 123 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.253 123 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.253 123 G C 0.250 175.170 174.900 0.033 0.000 0.979 123 G CA 0.138 45.245 45.100 0.012 0.000 0.641 123 G HN 0.562 nan 8.290 nan 0.000 0.530 124 A N 0.379 123.226 122.820 0.045 0.000 2.404 124 A HA 0.813 5.131 4.320 -0.003 0.000 0.273 124 A C 0.974 178.606 177.584 0.080 0.000 1.144 124 A CA 0.981 53.048 52.037 0.051 0.000 0.806 124 A CB 0.363 19.397 19.000 0.057 0.000 1.080 124 A HN 2.084 nan 8.150 nan 0.000 0.509 125 A N 2.704 125.559 122.820 0.057 0.000 2.462 125 A HA 0.369 4.687 4.320 -0.003 0.000 0.243 125 A C 0.066 177.720 177.584 0.117 0.000 1.076 125 A CA -0.280 51.813 52.037 0.093 0.000 0.773 125 A CB -0.075 18.958 19.000 0.055 0.000 1.010 125 A HN 1.102 nan 8.150 nan 0.000 0.493 126 W N 2.838 124.161 121.300 0.039 0.000 2.170 126 W HA 0.374 5.033 4.660 -0.003 0.000 0.342 126 W C 0.241 176.691 176.519 -0.116 0.000 1.294 126 W CA 1.125 58.513 57.345 0.072 0.000 1.246 126 W CB 0.384 29.901 29.460 0.095 0.000 1.156 126 W HN 0.903 nan 8.180 nan 0.000 0.572 127 N N 2.696 120.669 118.700 -1.210 0.000 2.494 127 N HA 0.536 5.274 4.740 -0.003 0.000 0.270 127 N C -0.283 174.266 175.510 -1.602 0.000 1.285 127 N CA -0.342 52.071 53.050 -1.063 0.000 0.812 127 N CB 1.310 39.367 38.487 -0.716 0.000 1.557 127 N HN 0.408 nan 8.380 nan 0.000 0.487 128 A N 0.286 122.580 122.820 -0.876 0.000 2.216 128 A HA 0.124 4.442 4.320 -0.003 0.000 0.214 128 A C 1.815 179.110 177.584 -0.481 0.000 1.160 128 A CA 1.263 52.955 52.037 -0.575 0.000 0.725 128 A CB -1.386 17.506 19.000 -0.180 0.000 0.784 128 A HN 0.852 nan 8.150 nan 0.000 0.472 129 G N -1.807 106.644 108.800 -0.581 0.000 2.535 129 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.218 129 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.218 129 G C 1.079 175.784 174.900 -0.325 0.000 1.122 129 G CA 0.778 45.627 45.100 -0.417 0.000 0.769 129 G HN 0.564 nan 8.290 nan 0.000 0.549 130 Y N -0.038 119.983 120.300 -0.465 0.000 2.523 130 Y HA 0.273 4.822 4.550 -0.002 0.000 0.279 130 Y C 1.277 177.048 175.900 -0.214 0.000 1.139 130 Y CA -1.240 56.617 58.100 -0.404 0.000 1.296 130 Y CB -0.235 37.909 38.460 -0.527 0.000 1.045 130 Y HN -0.092 nan 8.280 nan 0.000 0.538 131 V N 0.430 120.309 119.914 -0.059 0.000 2.567 131 V HA 0.358 4.476 4.120 -0.003 0.000 0.289 131 V C 0.217 176.174 176.094 -0.228 0.000 1.049 131 V CA -0.402 61.877 62.300 -0.034 0.000 0.969 131 V CB 1.602 33.453 31.823 0.046 0.000 0.995 131 V HN 0.025 nan 8.190 nan 0.000 0.471 132 T N 3.076 117.361 114.554 -0.449 0.000 2.841 132 T HA 0.513 4.861 4.350 -0.003 0.000 0.285 132 T C -0.620 173.872 174.700 -0.346 0.000 0.991 132 T CA -0.414 61.342 62.100 -0.575 0.000 0.966 132 T CB 1.383 69.507 68.868 -1.240 0.000 0.962 132 T HN 0.673 nan 8.240 nan 0.000 0.438 133 S N 1.462 117.046 115.700 -0.194 0.000 2.680 133 S HA 0.394 4.862 4.470 -0.003 0.000 0.262 133 S C 0.714 175.268 174.600 -0.078 0.000 1.138 133 S CA -0.438 57.706 58.200 -0.093 0.000 1.072 133 S CB 0.493 63.680 63.200 -0.021 0.000 1.097 133 S HN 0.709 nan 8.310 nan 0.000 0.468 134 S N 2.802 118.455 115.700 -0.078 0.000 2.512 134 S HA 0.455 4.923 4.470 -0.003 0.000 0.216 134 S C 1.553 176.126 174.600 -0.045 0.000 1.006 134 S CA 0.662 58.823 58.200 -0.066 0.000 0.915 134 S CB 0.277 63.431 63.200 -0.075 0.000 0.824 134 S HN 2.016 nan 8.310 nan 0.000 0.497 135 G N 1.751 110.531 108.800 -0.034 0.000 2.241 135 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 135 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 135 G C -0.076 174.793 174.900 -0.051 0.000 0.998 135 G CA 0.099 45.183 45.100 -0.027 0.000 0.621 135 G HN 0.671 nan 8.290 nan 0.000 0.519 136 N N 0.743 119.402 118.700 -0.069 0.000 2.469 136 N HA 0.469 5.207 4.740 -0.003 0.000 0.253 136 N C 1.379 176.832 175.510 -0.096 0.000 0.970 136 N CA -0.543 52.444 53.050 -0.105 0.000 0.940 136 N CB 1.058 39.480 38.487 -0.109 0.000 1.128 136 N HN 0.172 nan 8.380 nan 0.000 0.503 137 L N 2.873 124.030 121.223 -0.111 0.000 2.478 137 L HA -0.024 4.314 4.340 -0.003 0.000 0.223 137 L C 1.854 178.658 176.870 -0.110 0.000 1.140 137 L CA 0.369 55.150 54.840 -0.099 0.000 0.842 137 L CB 0.130 42.133 42.059 -0.094 0.000 0.953 137 L HN 0.382 nan 8.230 nan 0.000 0.452 138 V N 0.018 119.864 119.914 -0.113 0.000 2.379 138 V HA -0.217 3.901 4.120 -0.003 0.000 0.245 138 V C 2.736 178.807 176.094 -0.039 0.000 1.044 138 V CA 1.750 64.011 62.300 -0.066 0.000 1.036 138 V CB -0.804 30.994 31.823 -0.042 0.000 0.664 138 V HN 0.462 nan 8.190 nan 0.000 0.453 139 A N 0.192 122.989 122.820 -0.039 0.000 1.873 139 A HA -0.206 4.112 4.320 -0.003 0.000 0.215 139 A C 1.957 179.556 177.584 0.025 0.000 1.186 139 A CA 1.940 53.974 52.037 -0.005 0.000 0.616 139 A CB -0.615 18.375 19.000 -0.017 0.000 0.823 139 A HN 0.516 nan 8.150 nan 0.000 0.442 140 D N -0.599 119.799 120.400 -0.003 0.000 2.183 140 D HA -0.083 4.555 4.640 -0.003 0.000 0.203 140 D C 1.923 178.238 176.300 0.025 0.000 0.969 140 D CA 0.826 54.847 54.000 0.036 0.000 0.842 140 D CB -0.263 40.529 40.800 -0.012 0.000 0.957 140 D HN 0.240 nan 8.370 nan 0.000 0.484 141 M N 0.223 119.784 119.600 -0.064 0.000 2.175 141 M HA -0.048 4.430 4.480 -0.003 0.000 0.264 141 M C 2.008 178.268 176.300 -0.066 0.000 1.063 141 M CA 1.083 56.302 55.300 -0.135 0.000 1.119 141 M CB -0.611 31.921 32.600 -0.113 0.000 1.377 141 M HN 0.028 nan 8.290 nan 0.000 0.415 142 R N -0.932 119.569 120.500 0.002 0.000 2.096 142 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 142 R C 2.133 178.462 176.300 0.048 0.000 1.127 142 R CA 1.446 57.561 56.100 0.025 0.000 0.968 142 R CB -0.655 29.670 30.300 0.043 0.000 0.861 142 R HN 0.277 nan 8.270 nan 0.000 0.440 143 F N 2.440 122.375 119.950 -0.025 0.000 2.171 143 F HA -0.164 4.362 4.527 -0.002 0.000 0.300 143 F C 1.691 177.511 175.800 0.033 0.000 1.090 143 F CA 1.411 59.432 58.000 0.035 0.000 1.293 143 F CB -0.128 38.908 39.000 0.061 0.000 1.013 143 F HN -0.065 nan 8.300 nan 0.000 0.486 144 N N 0.420 119.072 118.700 -0.080 0.000 2.188 144 N HA -0.136 4.602 4.740 -0.003 0.000 0.184 144 N C 2.076 177.490 175.510 -0.161 0.000 1.018 144 N CA 1.572 54.459 53.050 -0.273 0.000 0.858 144 N CB -0.754 37.116 38.487 -1.028 0.000 0.989 144 N HN 0.259 nan 8.380 nan 0.000 0.426 145 V N 0.679 120.537 119.914 -0.092 0.000 2.343 145 V HA -0.155 3.964 4.120 -0.003 0.000 0.247 145 V C 2.372 178.400 176.094 -0.110 0.000 1.051 145 V CA 1.115 63.419 62.300 0.007 0.000 1.036 145 V CB -0.443 31.390 31.823 0.016 0.000 0.654 145 V HN 0.069 nan 8.190 nan 0.000 0.451 146 V N -0.317 119.458 119.914 -0.232 0.000 2.358 146 V HA -0.201 3.917 4.120 -0.003 0.000 0.246 146 V C 2.692 178.437 176.094 -0.583 0.000 1.047 146 V CA 1.833 63.894 62.300 -0.398 0.000 1.035 146 V CB -0.783 30.791 31.823 -0.414 0.000 0.658 146 V HN 0.416 nan 8.190 nan 0.000 0.452 147 R N 0.352 120.540 120.500 -0.519 0.000 2.083 147 R HA -0.155 4.183 4.340 -0.003 0.000 0.237 147 R C 2.205 178.453 176.300 -0.087 0.000 1.137 147 R CA 1.722 57.663 56.100 -0.265 0.000 0.951 147 R CB -0.514 29.731 30.300 -0.091 0.000 0.851 147 R HN 0.528 nan 8.270 nan 0.000 0.434 148 E N -0.059 120.156 120.200 0.024 0.000 2.204 148 E HA -0.052 4.296 4.350 -0.003 0.000 0.194 148 E C 1.960 178.540 176.600 -0.034 0.000 0.989 148 E CA 0.859 57.314 56.400 0.092 0.000 0.824 148 E CB 0.021 29.845 29.700 0.205 0.000 0.756 148 E HN 0.261 nan 8.360 nan 0.000 0.477 149 S N 1.165 116.784 115.700 -0.136 0.000 2.362 149 S HA -0.078 4.391 4.470 -0.003 0.000 0.221 149 S C 1.748 176.212 174.600 -0.227 0.000 1.032 149 S CA 0.645 58.746 58.200 -0.165 0.000 0.973 149 S CB -0.004 63.084 63.200 -0.187 0.000 0.849 149 S HN 0.220 nan 8.310 nan 0.000 0.465 150 E N 1.881 121.835 120.200 -0.410 0.000 2.077 150 E HA -0.064 4.284 4.350 -0.003 0.000 0.193 150 E C 2.354 178.837 176.600 -0.195 0.000 0.989 150 E CA 1.071 57.194 56.400 -0.461 0.000 0.800 150 E CB -0.475 28.533 29.700 -1.154 0.000 0.746 150 E HN 0.477 nan 8.360 nan 0.000 0.452 151 A N 1.608 124.369 122.820 -0.098 0.000 1.877 151 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 151 A C 2.237 179.823 177.584 0.004 0.000 1.186 151 A CA 1.775 53.829 52.037 0.029 0.000 0.620 151 A CB -0.532 18.528 19.000 0.100 0.000 0.822 151 A HN 0.118 nan 8.150 nan 0.000 0.443 152 R N -0.888 119.595 120.500 -0.028 0.000 2.115 152 R HA -0.081 4.257 4.340 -0.003 0.000 0.230 152 R C 2.047 178.322 176.300 -0.042 0.000 1.111 152 R CA 1.379 57.456 56.100 -0.038 0.000 0.976 152 R CB -0.353 29.913 30.300 -0.057 0.000 0.870 152 R HN 0.489 nan 8.270 nan 0.000 0.445 153 L N 1.005 122.194 121.223 -0.057 0.000 2.083 153 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 153 L C 1.923 178.786 176.870 -0.012 0.000 1.083 153 L CA 1.751 56.564 54.840 -0.045 0.000 0.752 153 L CB -0.205 41.812 42.059 -0.070 0.000 0.899 153 L HN 0.199 nan 8.230 nan 0.000 0.433 154 Q N -1.225 118.576 119.800 0.002 0.000 2.119 154 Q HA -0.128 4.210 4.340 -0.003 0.000 0.201 154 Q C 2.197 178.225 176.000 0.047 0.000 0.972 154 Q CA 1.568 57.392 55.803 0.035 0.000 0.847 154 Q CB -0.101 28.673 28.738 0.060 0.000 0.903 154 Q HN 0.472 nan 8.270 nan 0.000 0.433 155 V N 0.248 120.185 119.914 0.039 0.000 2.427 155 V HA -0.223 3.895 4.120 -0.003 0.000 0.248 155 V C 2.093 178.229 176.094 0.070 0.000 1.051 155 V CA 1.768 64.100 62.300 0.053 0.000 1.048 155 V CB -0.341 31.500 31.823 0.030 0.000 0.666 155 V HN 0.282 nan 8.190 nan 0.000 0.456 156 S N -0.379 115.339 115.700 0.030 0.000 2.368 156 S HA -0.190 4.279 4.470 -0.003 0.000 0.225 156 S C 2.108 176.759 174.600 0.084 0.000 1.030 156 S CA 1.447 59.664 58.200 0.027 0.000 0.999 156 S CB -0.280 62.904 63.200 -0.025 0.000 0.844 156 S HN 0.533 nan 8.310 nan 0.000 0.459 157 R N 0.682 121.220 120.500 0.064 0.000 2.075 157 R HA 0.063 4.401 4.340 -0.003 0.000 0.232 157 R C 2.195 178.548 176.300 0.088 0.000 1.126 157 R CA 0.992 57.133 56.100 0.069 0.000 0.963 157 R CB -0.482 29.846 30.300 0.047 0.000 0.858 157 R HN 0.346 nan 8.270 nan 0.000 0.435 158 L N -0.702 120.576 121.223 0.092 0.000 2.083 158 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 158 L C 2.258 179.183 176.870 0.092 0.000 1.083 158 L CA 1.174 56.063 54.840 0.083 0.000 0.752 158 L CB -0.507 41.600 42.059 0.080 0.000 0.899 158 L HN 0.202 nan 8.230 nan 0.000 0.433 159 Y N 0.413 120.722 120.300 0.014 0.000 2.241 159 Y HA -0.285 4.263 4.550 -0.003 0.000 0.286 159 Y C 2.399 178.305 175.900 0.011 0.000 1.166 159 Y CA 1.772 59.879 58.100 0.011 0.000 1.203 159 Y CB 0.040 38.502 38.460 0.004 0.000 0.977 159 Y HN 0.068 nan 8.280 nan 0.000 0.529 160 S N -0.298 115.474 115.700 0.120 0.000 2.605 160 S HA 0.115 4.583 4.470 -0.003 0.000 0.217 160 S C 1.115 175.718 174.600 0.004 0.000 0.958 160 S CA 0.221 58.453 58.200 0.053 0.000 0.919 160 S CB -0.125 63.128 63.200 0.090 0.000 0.780 160 S HN 0.456 nan 8.310 nan 0.000 0.507 161 M N 0.852 120.449 119.600 -0.006 0.000 2.356 161 M HA 0.195 4.673 4.480 -0.003 0.000 0.262 161 M C 0.467 176.750 176.300 -0.028 0.000 1.097 161 M CA 0.209 55.507 55.300 -0.004 0.000 0.991 161 M CB 0.932 33.542 32.600 0.018 0.000 1.450 161 M HN 0.077 nan 8.290 nan 0.000 0.495 162 T N -0.487 114.022 114.554 -0.075 0.000 2.853 162 T HA 0.294 4.642 4.350 -0.003 0.000 0.311 162 T C -0.555 174.065 174.700 -0.134 0.000 1.307 162 T CA -0.491 61.559 62.100 -0.084 0.000 1.019 162 T CB 1.721 70.544 68.868 -0.076 0.000 1.264 162 T HN 0.278 nan 8.240 nan 0.000 0.497 163 E N 0.919 121.059 120.200 -0.101 0.000 2.583 163 E HA 0.114 4.462 4.350 -0.003 0.000 0.213 163 E C -0.469 176.074 176.600 -0.094 0.000 0.989 163 E CA -0.331 56.005 56.400 -0.108 0.000 0.991 163 E CB 0.537 30.197 29.700 -0.066 0.000 1.040 163 E HN 0.534 nan 8.360 nan 0.000 0.481 164 D N 2.046 122.394 120.400 -0.087 0.000 2.358 164 D HA -0.030 4.608 4.640 -0.003 0.000 0.258 164 D C 0.681 176.939 176.300 -0.071 0.000 1.223 164 D CA 0.395 54.356 54.000 -0.065 0.000 0.886 164 D CB 0.903 41.673 40.800 -0.051 0.000 1.120 164 D HN 0.118 nan 8.370 nan 0.000 0.482 165 E N 2.218 122.387 120.200 -0.052 0.000 2.204 165 E HA -0.105 4.243 4.350 -0.003 0.000 0.194 165 E C 1.777 178.367 176.600 -0.018 0.000 0.989 165 E CA 0.613 56.992 56.400 -0.034 0.000 0.824 165 E CB 0.170 29.858 29.700 -0.019 0.000 0.756 165 E HN 0.659 nan 8.360 nan 0.000 0.477 166 G N 1.088 109.868 108.800 -0.034 0.000 2.394 166 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.215 166 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.215 166 G C 1.759 176.653 174.900 -0.011 0.000 1.165 166 G CA 0.445 45.522 45.100 -0.038 0.000 0.784 166 G HN 0.097 nan 8.290 nan 0.000 0.535 167 V N 0.847 120.751 119.914 -0.017 0.000 2.295 167 V HA -0.183 3.936 4.120 -0.003 0.000 0.246 167 V C 2.902 179.016 176.094 0.032 0.000 1.049 167 V CA 2.010 64.314 62.300 0.006 0.000 1.024 167 V CB -0.524 31.292 31.823 -0.012 0.000 0.648 167 V HN 0.296 nan 8.190 nan 0.000 0.447 168 R N 0.008 120.505 120.500 -0.005 0.000 2.096 168 R HA -0.206 4.133 4.340 -0.003 0.000 0.235 168 R C 2.139 178.537 176.300 0.163 0.000 1.127 168 R CA 1.790 57.914 56.100 0.040 0.000 0.968 168 R CB -0.516 29.722 30.300 -0.102 0.000 0.861 168 R HN 0.600 nan 8.270 nan 0.000 0.440 169 D N 0.690 121.171 120.400 0.134 0.000 2.123 169 D HA -0.208 4.430 4.640 -0.003 0.000 0.196 169 D C 1.869 178.338 176.300 0.282 0.000 0.992 169 D CA 1.306 55.425 54.000 0.200 0.000 0.833 169 D CB 0.011 40.907 40.800 0.161 0.000 0.954 169 D HN 0.096 nan 8.370 nan 0.000 0.455 170 M N -0.383 119.357 119.600 0.234 0.000 2.132 170 M HA -0.113 4.365 4.480 -0.003 0.000 0.263 170 M C 2.015 178.439 176.300 0.206 0.000 1.065 170 M CA 1.154 56.611 55.300 0.262 0.000 1.122 170 M CB -0.069 32.636 32.600 0.176 0.000 1.365 170 M HN 0.113 nan 8.290 nan 0.000 0.411 171 L N 0.038 121.363 121.223 0.170 0.000 2.083 171 L HA -0.238 4.100 4.340 -0.003 0.000 0.209 171 L C 2.287 179.222 176.870 0.109 0.000 1.083 171 L CA 1.309 56.240 54.840 0.152 0.000 0.752 171 L CB -0.677 41.517 42.059 0.225 0.000 0.899 171 L HN 0.260 nan 8.230 nan 0.000 0.433 172 K N -0.445 120.036 120.400 0.135 0.000 2.097 172 K HA -0.193 4.125 4.320 -0.003 0.000 0.206 172 K C 1.874 178.447 176.600 -0.046 0.000 1.049 172 K CA 1.410 57.720 56.287 0.038 0.000 0.933 172 K CB -0.282 32.267 32.500 0.081 0.000 0.717 172 K HN 0.104 nan 8.250 nan 0.000 0.442 173 F N 1.030 120.849 119.950 -0.219 0.000 2.113 173 F HA -0.101 4.424 4.527 -0.003 0.000 0.297 173 F C 1.512 177.138 175.800 -0.291 0.000 1.103 173 F CA 1.285 59.043 58.000 -0.404 0.000 1.248 173 F CB -0.183 38.367 39.000 -0.751 0.000 0.999 173 F HN -0.120 nan 8.300 nan 0.000 0.475 174 L N -0.049 121.079 121.223 -0.159 0.000 2.042 174 L HA -0.273 4.065 4.340 -0.003 0.000 0.210 174 L C 2.556 179.264 176.870 -0.270 0.000 1.076 174 L CA 1.354 56.031 54.840 -0.271 0.000 0.749 174 L CB -0.992 41.000 42.059 -0.112 0.000 0.893 174 L HN 0.247 nan 8.230 nan 0.000 0.432 175 L N -0.272 120.839 121.223 -0.187 0.000 2.043 175 L HA -0.259 4.079 4.340 -0.003 0.000 0.212 175 L C 2.889 179.612 176.870 -0.246 0.000 1.075 175 L CA 1.408 56.141 54.840 -0.179 0.000 0.752 175 L CB -0.726 41.239 42.059 -0.157 0.000 0.891 175 L HN 0.287 nan 8.230 nan 0.000 0.432 176 A N -0.446 122.182 122.820 -0.320 0.000 1.898 176 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 176 A C 2.303 179.627 177.584 -0.433 0.000 1.181 176 A CA 1.116 52.945 52.037 -0.347 0.000 0.620 176 A CB -0.336 18.447 19.000 -0.362 0.000 0.819 176 A HN 0.244 nan 8.150 nan 0.000 0.442 177 R N 0.230 120.365 120.500 -0.607 0.000 2.120 177 R HA -0.083 4.255 4.340 -0.003 0.000 0.234 177 R C 1.657 177.565 176.300 -0.653 0.000 1.123 177 R CA 1.486 57.182 56.100 -0.673 0.000 0.975 177 R CB -0.696 29.215 30.300 -0.647 0.000 0.866 177 R HN 0.750 nan 8.270 nan 0.000 0.446 178 E N -0.498 119.480 120.200 -0.370 0.000 2.216 178 E HA -0.046 4.302 4.350 -0.003 0.000 0.192 178 E C 1.608 178.115 176.600 -0.154 0.000 0.988 178 E CA 1.004 57.295 56.400 -0.182 0.000 0.834 178 E CB 0.034 29.688 29.700 -0.076 0.000 0.772 178 E HN 0.204 nan 8.360 nan 0.000 0.479 179 T N 1.005 115.441 114.554 -0.196 0.000 2.708 179 T HA -0.217 4.132 4.350 -0.003 0.000 0.266 179 T C 1.874 176.480 174.700 -0.157 0.000 1.037 179 T CA 1.638 63.646 62.100 -0.152 0.000 1.146 179 T CB -0.162 68.611 68.868 -0.158 0.000 0.865 179 T HN 0.086 nan 8.240 nan 0.000 0.435 180 Q N 0.822 120.484 119.800 -0.229 0.000 2.050 180 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 180 Q C 1.831 177.738 176.000 -0.155 0.000 0.980 180 Q CA 1.951 57.633 55.803 -0.202 0.000 0.840 180 Q CB -0.576 28.009 28.738 -0.253 0.000 0.898 180 Q HN 0.782 nan 8.270 nan 0.000 0.424 181 H N -0.666 118.269 119.070 -0.225 0.000 2.387 181 H HA -0.065 4.489 4.556 -0.003 0.000 0.299 181 H C 2.153 177.303 175.328 -0.296 0.000 1.090 181 H CA 1.035 56.856 56.048 -0.379 0.000 1.332 181 H CB 0.212 29.862 29.762 -0.187 0.000 1.386 181 H HN 0.414 nan 8.280 nan 0.000 0.516 182 Q N 0.542 120.350 119.800 0.014 0.000 2.084 182 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 182 Q C 2.391 178.393 176.000 0.004 0.000 0.978 182 Q CA 1.180 57.009 55.803 0.044 0.000 0.844 182 Q CB 0.032 28.772 28.738 0.003 0.000 0.898 182 Q HN 0.490 nan 8.270 nan 0.000 0.426 183 L N 0.627 121.818 121.223 -0.053 0.000 2.056 183 L HA -0.236 4.102 4.340 -0.003 0.000 0.207 183 L C 2.733 179.569 176.870 -0.058 0.000 1.078 183 L CA 1.450 56.261 54.840 -0.048 0.000 0.749 183 L CB -0.645 41.378 42.059 -0.060 0.000 0.901 183 L HN 0.338 nan 8.230 nan 0.000 0.433 184 Q N -0.599 119.112 119.800 -0.149 0.000 2.119 184 Q HA -0.187 4.151 4.340 -0.003 0.000 0.201 184 Q C 2.057 178.006 176.000 -0.086 0.000 0.972 184 Q CA 1.528 57.227 55.803 -0.173 0.000 0.847 184 Q CB -0.462 28.087 28.738 -0.315 0.000 0.903 184 Q HN 0.307 nan 8.270 nan 0.000 0.433 185 F N 0.882 120.815 119.950 -0.029 0.000 2.259 185 F HA 0.101 4.626 4.527 -0.003 0.000 0.298 185 F C 2.201 177.979 175.800 -0.036 0.000 1.088 185 F CA 0.604 58.571 58.000 -0.054 0.000 1.358 185 F CB -0.370 38.578 39.000 -0.088 0.000 1.040 185 F HN 0.040 nan 8.300 nan 0.000 0.505 186 M N -0.580 119.105 119.600 0.141 0.000 2.254 186 M HA -0.159 4.319 4.480 -0.003 0.000 0.265 186 M C 2.196 178.532 176.300 0.060 0.000 1.066 186 M CA 1.232 56.578 55.300 0.076 0.000 1.123 186 M CB -0.173 32.454 32.600 0.044 0.000 1.388 186 M HN -0.108 nan 8.290 nan 0.000 0.425 187 K N 0.991 121.428 120.400 0.061 0.000 2.025 187 K HA -0.001 4.317 4.320 -0.003 0.000 0.207 187 K C 1.785 178.438 176.600 0.087 0.000 1.049 187 K CA 1.798 58.122 56.287 0.062 0.000 0.933 187 K CB -0.474 32.056 32.500 0.051 0.000 0.714 187 K HN 0.203 nan 8.250 nan 0.000 0.438 188 A N 0.756 123.644 122.820 0.113 0.000 1.902 188 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 188 A C 2.230 179.768 177.584 -0.077 0.000 1.181 188 A CA 1.872 53.948 52.037 0.065 0.000 0.623 188 A CB -0.748 18.311 19.000 0.098 0.000 0.818 188 A HN 0.595 nan 8.150 nan 0.000 0.443 189 Q N -0.405 119.385 119.800 -0.016 0.000 2.077 189 Q HA -0.280 4.058 4.340 -0.003 0.000 0.206 189 Q C 2.171 178.169 176.000 -0.003 0.000 0.989 189 Q CA 2.118 57.907 55.803 -0.023 0.000 0.853 189 Q CB -0.254 28.492 28.738 0.014 0.000 0.907 189 Q HN 0.793 nan 8.270 nan 0.000 0.418 190 E N 0.189 120.402 120.200 0.021 0.000 2.058 190 E HA -0.249 4.099 4.350 -0.003 0.000 0.194 190 E C 1.710 178.331 176.600 0.034 0.000 0.997 190 E CA 1.535 57.953 56.400 0.030 0.000 0.801 190 E CB -0.049 29.671 29.700 0.035 0.000 0.746 190 E HN 0.487 nan 8.360 nan 0.000 0.450 191 E N 0.317 120.545 120.200 0.046 0.000 2.077 191 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 191 E C 2.368 178.998 176.600 0.050 0.000 0.989 191 E CA 1.158 57.602 56.400 0.073 0.000 0.800 191 E CB -0.084 29.720 29.700 0.173 0.000 0.746 191 E HN 0.309 nan 8.360 nan 0.000 0.452 192 L N 0.787 122.015 121.223 0.009 0.000 2.141 192 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 192 L C 2.244 179.195 176.870 0.135 0.000 1.094 192 L CA 1.080 55.967 54.840 0.079 0.000 0.763 192 L CB -0.224 41.840 42.059 0.009 0.000 0.908 192 L HN 0.099 nan 8.230 nan 0.000 0.437 193 E N -0.206 120.039 120.200 0.074 0.000 2.150 193 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 193 E C 2.039 178.668 176.600 0.050 0.000 0.985 193 E CA 1.067 57.512 56.400 0.075 0.000 0.814 193 E CB 0.038 29.767 29.700 0.049 0.000 0.752 193 E HN 0.465 nan 8.360 nan 0.000 0.466 194 E N 1.312 121.526 120.200 0.024 0.000 2.106 194 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 194 E C 2.025 178.594 176.600 -0.051 0.000 0.984 194 E CA 0.991 57.390 56.400 -0.002 0.000 0.806 194 E CB 0.123 29.826 29.700 0.005 0.000 0.750 194 E HN 0.010 nan 8.360 nan 0.000 0.458 195 K N -0.924 119.407 120.400 -0.115 0.000 2.076 195 K HA -0.112 4.206 4.320 -0.003 0.000 0.204 195 K C 1.156 177.503 176.600 -0.422 0.000 1.051 195 K CA 1.228 57.315 56.287 -0.335 0.000 0.949 195 K CB 0.065 32.234 32.500 -0.552 0.000 0.726 195 K HN 0.174 nan 8.250 nan 0.000 0.443 196 Y N -0.861 119.448 120.300 0.015 0.000 2.444 196 Y HA 0.337 4.885 4.550 -0.003 0.000 0.252 196 Y C 0.610 176.517 175.900 0.011 0.000 1.091 196 Y CA 0.219 58.327 58.100 0.012 0.000 1.276 196 Y CB 1.634 40.098 38.460 0.006 0.000 1.170 196 Y HN 0.207 nan 8.280 nan 0.000 0.517 197 G N 0.739 109.619 108.800 0.133 0.000 2.484 197 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.685 197 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.685 197 G C 0.214 175.161 174.900 0.079 0.000 1.294 197 G CA -0.342 44.811 45.100 0.088 0.000 0.879 197 G HN 0.205 nan 8.290 nan 0.000 0.646 198 I N -1.270 119.335 120.570 0.059 0.000 2.876 198 I HA 0.309 4.478 4.170 -0.003 0.000 0.264 198 I C 0.566 176.711 176.117 0.046 0.000 1.204 198 I CA 0.896 62.226 61.300 0.051 0.000 1.485 198 I CB -0.561 37.467 38.000 0.046 0.000 1.103 198 I HN 0.340 nan 8.210 nan 0.000 0.446 199 I N 2.792 123.390 120.570 0.045 0.000 2.385 199 I HA 0.314 4.482 4.170 -0.003 0.000 0.294 199 I C -0.028 176.106 176.117 0.030 0.000 0.988 199 I CA -0.653 60.666 61.300 0.033 0.000 1.265 199 I CB 1.715 39.733 38.000 0.030 0.000 1.388 199 I HN -0.214 nan 8.210 nan 0.000 0.480 200 V N 7.728 127.652 119.914 0.016 0.000 2.394 200 V HA 0.392 4.510 4.120 -0.003 0.000 0.282 200 V C -1.836 174.255 176.094 -0.005 0.000 1.031 200 V CA -1.188 61.114 62.300 0.002 0.000 0.881 200 V CB 1.341 33.161 31.823 -0.005 0.000 0.982 200 V HN 0.687 nan 8.190 nan 0.000 0.451 201 P HA 0.345 nan 4.420 nan 0.000 0.281 201 P C 0.798 178.106 177.300 0.013 0.000 1.249 201 P CA -0.401 62.688 63.100 -0.018 0.000 0.810 201 P CB 1.173 32.853 31.700 -0.034 0.000 1.008 202 G N 0.626 109.449 108.800 0.039 0.000 2.848 202 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.208 202 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.208 202 G C 0.057 174.995 174.900 0.064 0.000 1.152 202 G CA -0.039 45.102 45.100 0.069 0.000 0.789 202 G HN 0.632 nan 8.290 nan 0.000 0.531 203 D N -0.628 119.800 120.400 0.048 0.000 2.772 203 D HA 0.170 4.808 4.640 -0.003 0.000 0.272 203 D C 1.142 177.459 176.300 0.027 0.000 1.314 203 D CA -0.389 53.638 54.000 0.044 0.000 0.835 203 D CB 0.270 41.100 40.800 0.049 0.000 1.080 203 D HN 0.132 nan 8.370 nan 0.000 0.482 204 M N -0.349 119.265 119.600 0.023 0.000 2.414 204 M HA 0.181 4.659 4.480 -0.003 0.000 0.357 204 M C 1.464 177.776 176.300 0.019 0.000 1.059 204 M CA -0.104 55.204 55.300 0.014 0.000 0.959 204 M CB 0.790 33.392 32.600 0.003 0.000 1.522 204 M HN 0.013 nan 8.290 nan 0.000 0.551 205 K N 1.565 121.983 120.400 0.030 0.000 2.147 205 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 205 K C 1.399 178.020 176.600 0.036 0.000 1.049 205 K CA 1.549 57.860 56.287 0.040 0.000 0.936 205 K CB 0.311 32.840 32.500 0.048 0.000 0.722 205 K HN 0.347 nan 8.250 nan 0.000 0.446 206 E N -0.089 120.128 120.200 0.028 0.000 2.347 206 E HA -0.087 4.261 4.350 -0.003 0.000 0.196 206 E C 1.697 178.310 176.600 0.022 0.000 1.008 206 E CA 0.665 57.081 56.400 0.027 0.000 0.852 206 E CB 0.134 29.848 29.700 0.023 0.000 0.783 206 E HN 0.370 nan 8.360 nan 0.000 0.505 207 I N 1.342 121.917 120.570 0.008 0.000 2.585 207 I HA -0.099 4.069 4.170 -0.003 0.000 0.254 207 I C 1.331 177.416 176.117 -0.054 0.000 1.129 207 I CA 0.129 61.419 61.300 -0.017 0.000 1.455 207 I CB -0.019 37.968 38.000 -0.022 0.000 1.111 207 I HN 0.087 nan 8.210 nan 0.000 0.433 208 E N 1.471 121.652 120.200 -0.032 0.000 2.409 208 E HA -0.043 4.305 4.350 -0.003 0.000 0.257 208 E C -0.623 175.987 176.600 0.017 0.000 1.150 208 E CA -0.206 56.165 56.400 -0.048 0.000 0.942 208 E CB 0.131 29.843 29.700 0.018 0.000 0.979 208 E HN 0.363 nan 8.360 nan 0.000 0.447 209 H N 1.484 120.630 119.070 0.127 0.000 3.109 209 H HA 0.059 4.613 4.556 -0.003 0.000 0.266 209 H C 0.460 175.868 175.328 0.133 0.000 1.334 209 H CA -0.454 55.689 56.048 0.158 0.000 1.456 209 H CB 0.627 30.577 29.762 0.314 0.000 1.587 209 H HN 0.486 nan 8.280 nan 0.000 0.500 210 S N 2.770 118.576 115.700 0.176 0.000 2.402 210 S HA -0.235 4.233 4.470 -0.003 0.000 0.233 210 S C 1.724 176.353 174.600 0.048 0.000 1.030 210 S CA 1.574 59.842 58.200 0.113 0.000 1.003 210 S CB -0.025 63.217 63.200 0.071 0.000 0.813 210 S HN 0.744 nan 8.310 nan 0.000 0.477 211 E N 0.171 120.303 120.200 -0.113 0.000 2.209 211 E HA -0.145 4.203 4.350 -0.003 0.000 0.196 211 E C 0.809 177.168 176.600 -0.402 0.000 0.993 211 E CA 1.113 57.294 56.400 -0.365 0.000 0.819 211 E CB -0.291 28.983 29.700 -0.709 0.000 0.745 211 E HN 0.600 nan 8.360 nan 0.000 0.477 212 F N 0.337 120.354 119.950 0.110 0.000 2.678 212 F HA 0.180 4.705 4.527 -0.003 0.000 0.305 212 F C 1.935 177.796 175.800 0.103 0.000 1.090 212 F CA 0.109 58.169 58.000 0.100 0.000 1.272 212 F CB 0.397 39.453 39.000 0.094 0.000 1.060 212 F HN -0.013 nan 8.300 nan 0.000 0.576 213 S N -1.380 114.470 115.700 0.250 0.000 2.522 213 S HA -0.083 4.385 4.470 -0.003 0.000 0.227 213 S C 0.752 175.340 174.600 -0.020 0.000 0.986 213 S CA 0.878 59.166 58.200 0.147 0.000 0.929 213 S CB -0.549 62.743 63.200 0.152 0.000 0.769 213 S HN 0.462 nan 8.310 nan 0.000 0.529 214 H N -0.123 119.034 119.070 0.144 0.000 2.750 214 H HA 0.482 5.037 4.556 -0.003 0.000 0.252 214 H C -0.919 174.560 175.328 0.250 0.000 1.176 214 H CA -0.360 55.800 56.048 0.186 0.000 0.987 214 H CB 0.896 30.703 29.762 0.074 0.000 1.810 214 H HN 0.200 nan 8.280 nan 0.000 0.630 215 V N 2.103 122.178 119.914 0.269 0.000 2.370 215 V HA 0.123 4.241 4.120 -0.003 0.000 0.279 215 V C -0.128 176.055 176.094 0.148 0.000 1.029 215 V CA -0.862 61.567 62.300 0.215 0.000 0.870 215 V CB 1.802 33.735 31.823 0.183 0.000 0.984 215 V HN 0.191 nan 8.190 nan 0.000 0.451 216 L N 7.008 128.305 121.223 0.124 0.000 2.313 216 L HA 0.481 4.819 4.340 -0.003 0.000 0.282 216 L C -0.132 176.695 176.870 -0.072 0.000 1.092 216 L CA 0.278 55.137 54.840 0.032 0.000 0.831 216 L CB 0.733 42.857 42.059 0.109 0.000 1.159 216 L HN 0.649 nan 8.230 nan 0.000 0.442 217 M N 5.634 125.207 119.600 -0.044 0.000 2.088 217 M HA 0.246 4.724 4.480 -0.003 0.000 0.346 217 M C 0.420 176.622 176.300 -0.163 0.000 1.111 217 M CA 0.025 55.239 55.300 -0.142 0.000 1.017 217 M CB 0.804 33.422 32.600 0.030 0.000 1.568 217 M HN 0.521 nan 8.290 nan 0.000 0.445 218 N N 3.095 121.566 118.700 -0.382 0.000 2.739 218 N HA 0.099 4.837 4.740 -0.003 0.000 0.266 218 N C -0.284 175.065 175.510 -0.268 0.000 1.168 218 N CA -0.008 52.901 53.050 -0.235 0.000 1.055 218 N CB 0.349 38.673 38.487 -0.272 0.000 1.393 218 N HN 0.561 nan 8.380 nan 0.000 0.514 219 F N 0.505 120.433 119.950 -0.036 0.000 2.569 219 F HA 0.101 4.627 4.527 -0.003 0.000 0.295 219 F C 1.583 177.379 175.800 -0.006 0.000 1.115 219 F CA 0.079 58.064 58.000 -0.025 0.000 1.450 219 F CB 0.349 39.331 39.000 -0.029 0.000 1.107 219 F HN 0.226 nan 8.300 nan 0.000 0.563 220 S N 0.167 115.957 115.700 0.150 0.000 2.501 220 S HA 0.180 4.648 4.470 -0.003 0.000 0.301 220 S C 0.504 175.148 174.600 0.073 0.000 1.096 220 S CA -0.795 57.466 58.200 0.103 0.000 1.063 220 S CB 0.860 64.117 63.200 0.095 0.000 1.042 220 S HN 0.300 nan 8.310 nan 0.000 0.494 221 D N 2.861 123.296 120.400 0.057 0.000 2.371 221 D HA 0.116 4.754 4.640 -0.003 0.000 0.234 221 D C 0.870 177.202 176.300 0.054 0.000 1.049 221 D CA -0.059 53.970 54.000 0.049 0.000 0.907 221 D CB -0.723 40.098 40.800 0.036 0.000 0.891 221 D HN 0.488 nan 8.370 nan 0.000 0.531 222 G N -0.260 108.577 108.800 0.062 0.000 2.539 222 G HA2 0.202 4.160 3.960 -0.003 0.000 0.258 222 G HA3 0.202 4.160 3.960 -0.003 0.000 0.258 222 G C -0.124 174.822 174.900 0.077 0.000 1.202 222 G CA -0.535 44.600 45.100 0.059 0.000 0.851 222 G HN -0.045 nan 8.290 nan 0.000 0.556 223 D N -0.281 120.154 120.400 0.058 0.000 2.369 223 D HA 0.129 4.767 4.640 -0.003 0.000 0.211 223 D C 2.364 178.681 176.300 0.029 0.000 1.077 223 D CA 0.666 54.698 54.000 0.052 0.000 0.842 223 D CB 0.375 41.185 40.800 0.016 0.000 0.947 223 D HN 0.447 nan 8.370 nan 0.000 0.509 224 G N 0.623 109.446 108.800 0.039 0.000 2.469 224 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.220 224 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.220 224 G C 1.692 176.622 174.900 0.049 0.000 1.136 224 G CA 1.377 46.491 45.100 0.024 0.000 0.759 224 G HN 0.395 nan 8.290 nan 0.000 0.562 225 S N 0.024 115.813 115.700 0.148 0.000 2.481 225 S HA 0.032 4.500 4.470 -0.003 0.000 0.231 225 S C 1.936 176.656 174.600 0.200 0.000 0.996 225 S CA 1.360 59.742 58.200 0.303 0.000 0.942 225 S CB -0.103 63.291 63.200 0.324 0.000 0.768 225 S HN 0.454 nan 8.310 nan 0.000 0.520 226 K N 1.500 121.848 120.400 -0.085 0.000 2.211 226 K HA 0.012 4.330 4.320 -0.003 0.000 0.204 226 K C 2.106 178.549 176.600 -0.261 0.000 1.047 226 K CA 0.950 56.926 56.287 -0.518 0.000 0.935 226 K CB -0.567 31.572 32.500 -0.602 0.000 0.728 226 K HN 0.507 nan 8.250 nan 0.000 0.452 227 A N 0.103 122.820 122.820 -0.172 0.000 2.131 227 A HA -0.129 4.189 4.320 -0.003 0.000 0.220 227 A C 1.550 179.008 177.584 -0.211 0.000 1.158 227 A CA 1.063 52.975 52.037 -0.209 0.000 0.665 227 A CB -0.564 18.267 19.000 -0.282 0.000 0.795 227 A HN 0.331 nan 8.150 nan 0.000 0.460 228 F N 0.030 119.944 119.950 -0.059 0.000 2.615 228 F HA 0.095 4.621 4.527 -0.003 0.000 0.297 228 F C 1.174 177.037 175.800 0.104 0.000 1.124 228 F CA 0.490 58.484 58.000 -0.010 0.000 1.451 228 F CB -0.031 38.866 39.000 -0.171 0.000 1.103 228 F HN 0.277 nan 8.300 nan 0.000 0.569 229 E N 0.247 120.566 120.200 0.198 0.000 2.480 229 E HA 0.219 4.567 4.350 -0.003 0.000 0.258 229 E C 1.240 177.948 176.600 0.180 0.000 0.984 229 E CA 0.801 57.322 56.400 0.201 0.000 0.930 229 E CB 0.109 29.833 29.700 0.041 0.000 0.936 229 E HN 0.469 nan 8.360 nan 0.000 0.466 230 G N 3.485 112.418 108.800 0.221 0.000 2.176 230 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.253 230 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.253 230 G C 0.156 175.143 174.900 0.146 0.000 0.979 230 G CA 0.355 45.540 45.100 0.141 0.000 0.641 230 G HN 0.589 nan 8.290 nan 0.000 0.530 231 Q N -0.233 119.720 119.800 0.254 0.000 2.312 231 Q HA 0.550 4.888 4.340 -0.003 0.000 0.236 231 Q C 0.162 176.259 176.000 0.160 0.000 0.965 231 Q CA -0.498 55.446 55.803 0.235 0.000 0.894 231 Q CB 2.048 30.991 28.738 0.340 0.000 1.225 231 Q HN 0.178 nan 8.270 nan 0.000 0.478 232 V N 1.825 121.781 119.914 0.071 0.000 2.406 232 V HA 0.315 4.434 4.120 -0.003 0.000 0.272 232 V C 0.287 176.323 176.094 -0.096 0.000 1.043 232 V CA -0.441 61.826 62.300 -0.054 0.000 0.915 232 V CB 0.699 32.509 31.823 -0.022 0.000 0.988 232 V HN 0.867 nan 8.190 nan 0.000 0.466 233 A N 4.365 126.966 122.820 -0.365 0.000 2.310 233 A HA 0.296 4.615 4.320 -0.003 0.000 0.260 233 A C 1.334 178.884 177.584 -0.057 0.000 1.112 233 A CA -0.153 51.694 52.037 -0.317 0.000 0.804 233 A CB 0.107 18.766 19.000 -0.568 0.000 1.081 233 A HN 0.895 nan 8.150 nan 0.000 0.499 234 K N -0.521 119.897 120.400 0.030 0.000 2.362 234 K HA -0.124 4.194 4.320 -0.003 0.000 0.200 234 K C 0.419 177.036 176.600 0.028 0.000 1.046 234 K CA 1.468 57.781 56.287 0.042 0.000 0.952 234 K CB -0.007 32.532 32.500 0.065 0.000 0.753 234 K HN 0.814 nan 8.250 nan 0.000 0.466 235 D N -1.611 118.806 120.400 0.029 0.000 2.328 235 D HA 0.049 4.687 4.640 -0.003 0.000 0.221 235 D C 1.010 177.313 176.300 0.005 0.000 1.072 235 D CA 0.682 54.707 54.000 0.041 0.000 0.850 235 D CB 0.344 41.203 40.800 0.099 0.000 0.922 235 D HN 0.246 nan 8.370 nan 0.000 0.516 236 G N 0.152 108.936 108.800 -0.026 0.000 2.195 236 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.246 236 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.246 236 G C 0.034 174.877 174.900 -0.095 0.000 0.984 236 G CA 0.195 45.266 45.100 -0.049 0.000 0.633 236 G HN 0.575 nan 8.290 nan 0.000 0.525 237 E N 0.669 120.784 120.200 -0.142 0.000 2.214 237 E HA 0.599 4.948 4.350 -0.003 0.000 0.274 237 E C 0.267 176.710 176.600 -0.261 0.000 0.977 237 E CA -0.815 55.435 56.400 -0.250 0.000 0.827 237 E CB 0.682 30.064 29.700 -0.530 0.000 1.130 237 E HN 0.276 nan 8.360 nan 0.000 0.394 238 K N 2.183 122.456 120.400 -0.211 0.000 2.154 238 K HA 0.225 4.543 4.320 -0.003 0.000 0.264 238 K C -0.704 175.816 176.600 -0.134 0.000 1.008 238 K CA -0.484 55.701 56.287 -0.170 0.000 0.937 238 K CB 0.588 33.063 32.500 -0.042 0.000 1.002 238 K HN 0.297 nan 8.250 nan 0.000 0.469 239 F N 0.973 121.017 119.950 0.155 0.000 2.429 239 F HA 0.096 4.621 4.527 -0.003 0.000 0.348 239 F C 1.322 177.217 175.800 0.159 0.000 1.109 239 F CA -0.336 57.772 58.000 0.180 0.000 1.232 239 F CB 0.731 39.844 39.000 0.189 0.000 1.157 239 F HN 0.485 nan 8.300 nan 0.000 0.564 240 T N -0.132 114.637 114.554 0.358 0.000 2.948 240 T HA 0.579 4.927 4.350 -0.003 0.000 0.285 240 T C -1.503 173.391 174.700 0.322 0.000 1.019 240 T CA -0.739 61.524 62.100 0.272 0.000 1.013 240 T CB 1.724 70.698 68.868 0.176 0.000 1.117 240 T HN 0.501 nan 8.240 nan 0.000 0.533 241 Y N 0.251 120.620 120.300 0.116 0.000 2.442 241 Y HA 0.540 5.088 4.550 -0.003 0.000 0.344 241 Y C -0.763 175.168 175.900 0.052 0.000 0.976 241 Y CA -0.898 57.254 58.100 0.086 0.000 1.040 241 Y CB 2.234 40.745 38.460 0.085 0.000 1.228 241 Y HN 0.914 nan 8.280 nan 0.000 0.451 242 Q N 5.214 124.696 119.800 -0.530 0.000 2.363 242 Q HA 0.238 4.576 4.340 -0.003 0.000 0.265 242 Q C 0.142 175.738 176.000 -0.673 0.000 1.032 242 Q CA -0.311 55.247 55.803 -0.409 0.000 0.746 242 Q CB 1.500 30.110 28.738 -0.214 0.000 1.237 242 Q HN 0.944 nan 8.270 nan 0.000 0.475 243 E N 3.356 123.286 120.200 -0.450 0.000 2.152 243 E HA -0.070 4.278 4.350 -0.003 0.000 0.192 243 E C -0.334 176.130 176.600 -0.226 0.000 0.983 243 E CA 0.712 56.941 56.400 -0.285 0.000 0.818 243 E CB 0.422 30.139 29.700 0.028 0.000 0.758 243 E HN 0.568 nan 8.360 nan 0.000 0.467 244 N N 1.944 120.521 118.700 -0.206 0.000 2.804 244 N HA 0.232 4.970 4.740 -0.003 0.000 0.251 244 N C -2.723 172.655 175.510 -0.220 0.000 1.250 244 N CA -1.129 51.809 53.050 -0.186 0.000 0.820 244 N CB 1.688 40.115 38.487 -0.101 0.000 1.156 244 N HN 0.052 nan 8.380 nan 0.000 0.512 245 P HA 0.017 nan 4.420 nan 0.000 0.269 245 P C -0.291 176.893 177.300 -0.192 0.000 1.209 245 P CA 0.307 63.198 63.100 -0.348 0.000 0.776 245 P CB 0.753 31.978 31.700 -0.791 0.000 0.876 246 E N 0.825 120.974 120.200 -0.084 0.000 2.202 246 E HA 0.652 5.000 4.350 -0.003 0.000 0.272 246 E C -0.790 175.813 176.600 0.005 0.000 0.951 246 E CA -1.418 54.965 56.400 -0.029 0.000 0.813 246 E CB 1.342 31.038 29.700 -0.006 0.000 1.151 246 E HN 0.307 nan 8.360 nan 0.000 0.398 247 A N 3.256 126.083 122.820 0.013 0.000 2.310 247 A HA 0.266 4.584 4.320 -0.003 0.000 0.300 247 A C 0.295 177.884 177.584 0.008 0.000 1.269 247 A CA -0.436 51.612 52.037 0.019 0.000 0.909 247 A CB -0.265 18.747 19.000 0.021 0.000 1.144 247 A HN 0.791 nan 8.150 nan 0.000 0.540 248 M N 2.590 122.189 119.600 -0.002 0.000 2.371 248 M HA 0.150 4.629 4.480 -0.003 0.000 0.246 248 M C 1.614 177.912 176.300 -0.004 0.000 1.103 248 M CA 0.724 56.025 55.300 0.001 0.000 1.010 248 M CB 0.738 33.339 32.600 0.002 0.000 1.457 248 M HN 0.742 nan 8.290 nan 0.000 0.486 249 G N 0.335 109.128 108.800 -0.011 0.000 3.088 249 G HA2 0.467 4.425 3.960 -0.003 0.000 0.217 249 G HA3 0.467 4.425 3.960 -0.003 0.000 0.217 249 G C 0.773 175.670 174.900 -0.006 0.000 1.159 249 G CA 0.328 45.421 45.100 -0.011 0.000 0.760 249 G HN 0.577 nan 8.290 nan 0.000 0.550 250 G N -0.094 108.704 108.800 -0.002 0.000 2.782 250 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.228 250 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.228 250 G C -0.372 174.513 174.900 -0.025 0.000 1.372 250 G CA -0.338 44.763 45.100 0.002 0.000 0.862 250 G HN 0.509 nan 8.290 nan 0.000 0.547 251 I N 2.592 123.139 120.570 -0.038 0.000 2.339 251 I HA 0.314 4.482 4.170 -0.003 0.000 0.290 251 I C -1.536 174.410 176.117 -0.285 0.000 0.994 251 I CA -1.751 59.467 61.300 -0.137 0.000 1.191 251 I CB 1.747 39.678 38.000 -0.114 0.000 1.343 251 I HN 0.392 nan 8.210 nan 0.000 0.458 252 P HA 0.183 nan 4.420 nan 0.000 0.271 252 P C -1.154 175.853 177.300 -0.488 0.000 1.218 252 P CA -0.048 62.900 63.100 -0.253 0.000 0.780 252 P CB 0.516 32.135 31.700 -0.135 0.000 0.901 253 H N 0.996 120.065 119.070 -0.001 0.000 2.808 253 H HA 0.322 4.876 4.556 -0.004 0.000 0.268 253 H C 0.081 175.408 175.328 -0.001 0.000 1.306 253 H CA -0.680 55.368 56.048 -0.001 0.000 1.565 253 H CB 0.257 30.019 29.762 0.000 0.000 1.632 253 H HN 0.356 nan 8.280 nan 0.000 0.525 254 I N -0.760 119.849 120.570 0.064 0.000 2.662 254 I HA 0.288 4.456 4.170 -0.003 0.000 0.291 254 I C 0.203 176.348 176.117 0.046 0.000 1.046 254 I CA -0.469 60.856 61.300 0.042 0.000 1.361 254 I CB 0.940 38.948 38.000 0.013 0.000 1.429 254 I HN 0.273 nan 8.210 nan 0.000 0.558 255 K N 5.395 125.814 120.400 0.032 0.000 2.350 255 K HA 0.369 4.687 4.320 -0.003 0.000 0.279 255 K C -2.248 174.363 176.600 0.018 0.000 1.027 255 K CA -1.313 54.989 56.287 0.024 0.000 0.969 255 K CB 0.251 32.760 32.500 0.015 0.000 0.954 255 K HN 0.555 nan 8.250 nan 0.000 0.474 256 P HA 0.056 nan 4.420 nan 0.000 0.269 256 P C -0.423 176.880 177.300 0.004 0.000 1.209 256 P CA -0.340 62.768 63.100 0.014 0.000 0.776 256 P CB 0.875 32.585 31.700 0.017 0.000 0.876 257 G N 0.862 109.661 108.800 -0.002 0.000 2.599 257 G HA2 0.109 4.067 3.960 -0.003 0.000 0.264 257 G HA3 0.109 4.067 3.960 -0.003 0.000 0.264 257 G C -0.421 174.465 174.900 -0.024 0.000 1.200 257 G CA -0.391 44.701 45.100 -0.014 0.000 0.896 257 G HN 0.537 nan 8.290 nan 0.000 0.536 258 D N 0.491 120.871 120.400 -0.033 0.000 2.488 258 D HA 0.031 4.669 4.640 -0.003 0.000 0.238 258 D C -1.158 175.094 176.300 -0.080 0.000 1.138 258 D CA -1.124 52.849 54.000 -0.046 0.000 0.873 258 D CB 1.542 42.317 40.800 -0.042 0.000 1.183 258 D HN -0.073 nan 8.370 nan 0.000 0.458 259 P HA -0.100 nan 4.420 nan 0.000 0.218 259 P C 1.014 178.122 177.300 -0.320 0.000 1.146 259 P CA 1.028 64.042 63.100 -0.143 0.000 0.813 259 P CB 0.160 31.806 31.700 -0.090 0.000 0.778 260 R N -1.014 119.344 120.500 -0.237 0.000 2.285 260 R HA 0.006 4.345 4.340 -0.003 0.000 0.213 260 R C 1.605 177.751 176.300 -0.257 0.000 1.068 260 R CA 0.572 56.519 56.100 -0.256 0.000 1.004 260 R CB -0.471 29.778 30.300 -0.086 0.000 0.873 260 R HN 0.223 nan 8.270 nan 0.000 0.467 261 L N -0.568 120.526 121.223 -0.215 0.000 2.446 261 L HA 0.026 4.364 4.340 -0.003 0.000 0.219 261 L C -0.083 176.749 176.870 -0.062 0.000 1.116 261 L CA 0.981 55.772 54.840 -0.082 0.000 0.844 261 L CB -0.899 41.125 42.059 -0.059 0.000 0.970 261 L HN 0.354 nan 8.230 nan 0.000 0.457 262 H N -0.582 118.399 119.070 -0.147 0.000 2.756 262 H HA -0.181 4.370 4.556 -0.008 0.000 0.315 262 H C 0.504 175.530 175.328 -0.503 0.000 1.210 262 H CA 0.404 56.209 56.048 -0.405 0.000 1.150 262 H CB -2.395 27.138 29.762 -0.383 0.000 1.463 262 H HN 0.417 nan 8.280 nan 0.000 0.427 263 N N 1.418 120.013 118.700 -0.176 0.000 3.050 263 N HA 0.011 4.749 4.740 -0.003 0.000 0.289 263 N C -0.559 174.973 175.510 0.036 0.000 1.209 263 N CA -0.169 52.838 53.050 -0.072 0.000 1.154 263 N CB 0.193 38.668 38.487 -0.021 0.000 1.444 263 N HN 0.540 nan 8.380 nan 0.000 0.529 264 H N 1.146 120.241 119.070 0.041 0.000 2.934 264 H HA 0.062 4.617 4.556 -0.001 0.000 0.273 264 H C 0.423 175.764 175.328 0.021 0.000 1.121 264 H CA -0.087 55.980 56.048 0.031 0.000 1.451 264 H CB 0.688 30.474 29.762 0.041 0.000 1.469 264 H HN 0.431 nan 8.280 nan 0.000 0.476 265 Q N 2.873 122.753 119.800 0.134 0.000 2.139 265 Q HA 0.193 4.531 4.340 -0.003 0.000 0.219 265 Q C 0.890 176.922 176.000 0.053 0.000 0.805 265 Q CA -0.067 55.781 55.803 0.074 0.000 1.024 265 Q CB 1.672 30.442 28.738 0.053 0.000 1.163 265 Q HN 0.954 nan 8.270 nan 0.000 0.485 266 G N 0.000 108.830 108.800 0.050 0.000 5.446 266 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 266 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 266 G CA 0.000 45.115 45.100 0.026 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925