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 1xxp_1_A DATA FIRST_RESID 182 DATA SEQUENCE APSTVSPYGP EARAELSSRL TTLRNTLAPA TNDPRYLQAC GGEKLNRFRD DATA SEQUENCE IQCRRQTAVR ADLNANYIQV GNTRTIACQY PLQSQLESHF RMLAENRTPV DATA SEQUENCE LAVLASSSEI ANQRFGMPDY FRQSGTYGSI TVESKMTQQV GLGDGIMADM DATA SEQUENCE YTLTIREAGQ KTISVPVVHV GNWPDQTAVS SEVTKALASL VDQTAETKRN DATA SEQUENCE MYESKGSSAV ADDSKLRPVI HSRAGVGRTA QLIGAMCMND SRNSQLSVED DATA SEQUENCE MVSQMRVQRN GIMVQKDEQL DVLIKLAEGQ GRPLLNS 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 182 A HA 0.000 nan 4.320 nan 0.000 0.244 182 A C 0.000 177.564 177.584 -0.034 0.000 1.274 182 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 182 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 183 P HA 0.188 nan 4.420 nan 0.000 0.201 183 P C 0.425 177.705 177.300 -0.033 0.000 0.995 183 P CA 1.341 64.418 63.100 -0.037 0.000 0.866 183 P CB 0.247 31.919 31.700 -0.046 0.000 0.652 184 S N -3.009 112.668 115.700 -0.039 0.000 2.908 184 S HA 0.227 4.695 4.470 -0.004 0.000 0.140 184 S C -0.365 174.214 174.600 -0.034 0.000 0.890 184 S CA -0.257 57.924 58.200 -0.031 0.000 0.995 184 S CB -0.984 62.202 63.200 -0.022 0.000 1.660 184 S HN 0.173 nan 8.310 nan 0.000 0.507 185 T N 0.956 115.484 114.554 -0.044 0.000 3.087 185 T HA 0.107 4.454 4.350 -0.004 0.000 0.283 185 T C 1.141 175.819 174.700 -0.037 0.000 0.956 185 T CA 0.427 62.501 62.100 -0.043 0.000 0.894 185 T CB 0.535 69.367 68.868 -0.061 0.000 1.160 185 T HN 1.630 nan 8.240 nan 0.000 0.532 186 V N -0.068 119.826 119.914 -0.033 0.000 2.888 186 V HA -0.223 3.894 4.120 -0.004 0.000 0.152 186 V C 0.091 176.174 176.094 -0.019 0.000 0.471 186 V CA 1.121 63.408 62.300 -0.022 0.000 1.184 186 V CB -2.671 29.145 31.823 -0.013 0.000 1.371 186 V HN 0.585 nan 8.190 nan 0.000 1.055 187 S N -0.055 115.624 115.700 -0.035 0.000 2.862 187 S HA 0.425 4.892 4.470 -0.004 0.000 0.148 187 S C -0.817 173.734 174.600 -0.081 0.000 0.829 187 S CA 0.102 58.287 58.200 -0.025 0.000 0.991 187 S CB 1.059 64.257 63.200 -0.003 0.000 1.607 187 S HN 0.447 nan 8.310 nan 0.000 0.474 188 P HA -0.170 nan 4.420 nan 0.000 0.217 188 P C 0.430 177.373 177.300 -0.595 0.000 1.158 188 P CA 1.697 64.520 63.100 -0.462 0.000 0.887 188 P CB -0.224 31.073 31.700 -0.672 0.000 0.792 189 Y N -0.751 119.551 120.300 0.003 0.000 2.720 189 Y HA 0.500 5.047 4.550 -0.004 0.000 0.277 189 Y C 1.817 177.719 175.900 0.003 0.000 1.144 189 Y CA -0.597 57.505 58.100 0.003 0.000 1.221 189 Y CB -0.246 38.215 38.460 0.003 0.000 1.163 189 Y HN -0.069 nan 8.280 nan 0.000 0.537 190 G N 1.824 110.668 108.800 0.073 0.000 2.553 190 G HA2 0.132 4.089 3.960 -0.004 0.000 0.278 190 G HA3 0.132 4.089 3.960 -0.004 0.000 0.278 190 G C -1.272 173.652 174.900 0.040 0.000 1.349 190 G CA -0.928 44.205 45.100 0.055 0.000 1.037 190 G HN 0.021 nan 8.290 nan 0.000 0.508 191 P HA -0.026 nan 4.420 nan 0.000 0.215 191 P C 1.065 178.372 177.300 0.012 0.000 1.157 191 P CA 1.208 64.321 63.100 0.022 0.000 0.856 191 P CB 0.285 31.996 31.700 0.018 0.000 0.786 192 E N 1.029 121.232 120.200 0.005 0.000 2.085 192 E HA -0.149 4.199 4.350 -0.004 0.000 0.194 192 E C 2.355 178.950 176.600 -0.008 0.000 0.994 192 E CA 1.798 58.197 56.400 -0.002 0.000 0.801 192 E CB -1.395 28.301 29.700 -0.006 0.000 0.743 192 E HN 0.233 nan 8.360 nan 0.000 0.453 193 A N 0.858 123.669 122.820 -0.015 0.000 1.940 193 A HA -0.217 4.100 4.320 -0.004 0.000 0.219 193 A C 2.086 179.662 177.584 -0.014 0.000 1.176 193 A CA 1.798 53.817 52.037 -0.031 0.000 0.631 193 A CB -0.393 18.569 19.000 -0.065 0.000 0.814 193 A HN 0.100 nan 8.150 nan 0.000 0.446 194 R N -0.569 119.935 120.500 0.006 0.000 2.062 194 R HA 0.033 4.370 4.340 -0.004 0.000 0.229 194 R C 2.532 178.839 176.300 0.011 0.000 1.128 194 R CA 1.161 57.272 56.100 0.018 0.000 0.960 194 R CB -0.519 29.800 30.300 0.032 0.000 0.855 194 R HN 0.484 nan 8.270 nan 0.000 0.432 195 A N 1.204 124.029 122.820 0.008 0.000 1.917 195 A HA -0.281 4.036 4.320 -0.004 0.000 0.219 195 A C 2.082 179.667 177.584 0.003 0.000 1.182 195 A CA 1.981 54.022 52.037 0.006 0.000 0.633 195 A CB -0.481 18.522 19.000 0.004 0.000 0.819 195 A HN 0.308 nan 8.150 nan 0.000 0.448 196 E N -0.325 119.874 120.200 -0.002 0.000 2.077 196 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 196 E C 1.776 178.375 176.600 -0.002 0.000 0.989 196 E CA 1.306 57.703 56.400 -0.004 0.000 0.800 196 E CB -0.438 29.256 29.700 -0.011 0.000 0.746 196 E HN 0.429 nan 8.360 nan 0.000 0.452 197 L N 0.172 121.394 121.223 -0.001 0.000 2.012 197 L HA -0.109 4.229 4.340 -0.004 0.000 0.210 197 L C 2.170 179.045 176.870 0.008 0.000 1.073 197 L CA 2.204 57.046 54.840 0.004 0.000 0.748 197 L CB -0.868 41.196 42.059 0.009 0.000 0.891 197 L HN 0.054 nan 8.230 nan 0.000 0.431 198 S N -1.330 114.376 115.700 0.010 0.000 2.428 198 S HA -0.136 4.332 4.470 -0.004 0.000 0.230 198 S C 2.077 176.682 174.600 0.007 0.000 1.014 198 S CA 1.068 59.274 58.200 0.010 0.000 0.957 198 S CB -0.300 62.907 63.200 0.011 0.000 0.784 198 S HN 0.648 nan 8.310 nan 0.000 0.499 199 S N 1.717 117.421 115.700 0.005 0.000 2.356 199 S HA -0.094 4.373 4.470 -0.004 0.000 0.223 199 S C 1.980 176.583 174.600 0.004 0.000 1.032 199 S CA 1.000 59.203 58.200 0.004 0.000 1.005 199 S CB -0.119 63.082 63.200 0.002 0.000 0.867 199 S HN 0.480 nan 8.310 nan 0.000 0.449 200 R N 0.329 120.831 120.500 0.004 0.000 2.092 200 R HA 0.103 4.440 4.340 -0.004 0.000 0.231 200 R C 2.415 178.720 176.300 0.008 0.000 1.119 200 R CA 1.265 57.368 56.100 0.005 0.000 0.970 200 R CB -0.494 29.808 30.300 0.003 0.000 0.864 200 R HN 0.397 nan 8.270 nan 0.000 0.440 201 L N 0.142 121.370 121.223 0.009 0.000 2.046 201 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 201 L C 2.269 179.146 176.870 0.011 0.000 1.077 201 L CA 1.448 56.295 54.840 0.012 0.000 0.747 201 L CB -0.664 41.403 42.059 0.013 0.000 0.896 201 L HN 0.231 nan 8.230 nan 0.000 0.432 202 T N -1.412 113.147 114.554 0.009 0.000 2.746 202 T HA -0.168 4.180 4.350 -0.004 0.000 0.267 202 T C 1.864 176.570 174.700 0.009 0.000 1.039 202 T CA 1.823 63.928 62.100 0.007 0.000 1.142 202 T CB -0.308 68.562 68.868 0.005 0.000 0.866 202 T HN 0.327 nan 8.240 nan 0.000 0.444 203 T N 2.222 116.781 114.554 0.009 0.000 2.803 203 T HA -0.038 4.309 4.350 -0.004 0.000 0.269 203 T C 1.824 176.532 174.700 0.013 0.000 1.052 203 T CA 0.756 62.861 62.100 0.010 0.000 1.136 203 T CB -0.362 68.510 68.868 0.008 0.000 0.864 203 T HN 0.117 nan 8.240 nan 0.000 0.467 204 L N 1.074 122.306 121.223 0.015 0.000 2.131 204 L HA 0.191 4.529 4.340 -0.004 0.000 0.206 204 L C 2.463 179.349 176.870 0.028 0.000 1.087 204 L CA 1.492 56.345 54.840 0.021 0.000 0.767 204 L CB -0.490 41.581 42.059 0.020 0.000 0.917 204 L HN 0.042 nan 8.230 nan 0.000 0.441 205 R N -0.582 119.931 120.500 0.022 0.000 2.081 205 R HA -0.169 4.168 4.340 -0.004 0.000 0.235 205 R C 1.883 178.197 176.300 0.024 0.000 1.131 205 R CA 1.761 57.874 56.100 0.022 0.000 0.960 205 R CB -0.188 30.117 30.300 0.009 0.000 0.856 205 R HN 0.441 nan 8.270 nan 0.000 0.436 206 N N -0.166 118.546 118.700 0.019 0.000 2.142 206 N HA -0.106 4.632 4.740 -0.004 0.000 0.186 206 N C 1.630 177.159 175.510 0.032 0.000 1.023 206 N CA 1.994 55.056 53.050 0.020 0.000 0.852 206 N CB -0.774 37.721 38.487 0.014 0.000 0.998 206 N HN 0.209 nan 8.380 nan 0.000 0.424 207 T N 1.382 115.956 114.554 0.032 0.000 2.833 207 T HA 0.007 4.354 4.350 -0.004 0.000 0.269 207 T C 1.789 176.527 174.700 0.062 0.000 1.054 207 T CA 0.727 62.849 62.100 0.037 0.000 1.135 207 T CB -0.110 68.774 68.868 0.027 0.000 0.869 207 T HN 0.167 nan 8.240 nan 0.000 0.466 208 L N 0.525 121.797 121.223 0.081 0.000 2.592 208 L HA 0.354 4.691 4.340 -0.004 0.000 0.227 208 L C 1.257 178.240 176.870 0.190 0.000 1.127 208 L CA -0.567 54.365 54.840 0.154 0.000 0.884 208 L CB -0.369 41.782 42.059 0.154 0.000 1.065 208 L HN 0.089 nan 8.230 nan 0.000 0.457 209 A N 2.452 125.329 122.820 0.094 0.000 2.561 209 A HA 0.184 4.502 4.320 -0.004 0.000 0.251 209 A C -1.958 175.670 177.584 0.074 0.000 1.062 209 A CA -0.790 51.272 52.037 0.043 0.000 0.761 209 A CB -0.735 18.278 19.000 0.022 0.000 0.986 209 A HN 0.021 nan 8.150 nan 0.000 0.510 210 P HA 0.334 nan 4.420 nan 0.000 0.271 210 P C -0.294 177.020 177.300 0.023 0.000 1.216 210 P CA 0.202 63.284 63.100 -0.029 0.000 0.771 210 P CB 1.128 32.597 31.700 -0.384 0.000 0.864 211 A N 3.149 126.019 122.820 0.084 0.000 2.311 211 A HA 0.595 4.912 4.320 -0.004 0.000 0.334 211 A C 0.374 177.986 177.584 0.047 0.000 1.139 211 A CA -0.511 51.558 52.037 0.053 0.000 0.830 211 A CB 0.212 19.248 19.000 0.059 0.000 1.234 211 A HN 0.603 nan 8.150 nan 0.000 0.483 212 T N -0.048 114.523 114.554 0.029 0.000 2.792 212 T HA 0.226 4.574 4.350 -0.004 0.000 0.286 212 T C 0.358 175.078 174.700 0.033 0.000 0.970 212 T CA 0.681 62.795 62.100 0.024 0.000 1.187 212 T CB -0.386 68.491 68.868 0.016 0.000 0.915 212 T HN 1.133 nan 8.240 nan 0.000 0.529 213 N N 1.082 119.805 118.700 0.038 0.000 2.780 213 N HA -0.178 4.559 4.740 -0.004 0.000 0.248 213 N C -0.723 174.821 175.510 0.056 0.000 1.102 213 N CA 0.761 53.835 53.050 0.041 0.000 0.697 213 N CB -1.125 37.378 38.487 0.027 0.000 1.028 213 N HN 0.872 nan 8.380 nan 0.000 0.554 214 D N -0.057 120.397 120.400 0.090 0.000 2.450 214 D HA 0.025 4.662 4.640 -0.004 0.000 0.247 214 D C -1.020 175.330 176.300 0.083 0.000 1.162 214 D CA -1.080 52.989 54.000 0.115 0.000 0.879 214 D CB 0.913 41.860 40.800 0.246 0.000 1.163 214 D HN 0.246 nan 8.370 nan 0.000 0.472 215 P HA -0.058 nan 4.420 nan 0.000 0.230 215 P C 0.897 178.170 177.300 -0.046 0.000 1.158 215 P CA 0.620 63.720 63.100 0.000 0.000 0.769 215 P CB 0.447 32.142 31.700 -0.007 0.000 0.807 216 R N -1.678 118.755 120.500 -0.111 0.000 2.161 216 R HA 0.061 4.398 4.340 -0.004 0.000 0.213 216 R C 0.404 176.458 176.300 -0.409 0.000 1.055 216 R CA 0.622 56.539 56.100 -0.305 0.000 0.996 216 R CB -0.198 29.804 30.300 -0.497 0.000 0.901 216 R HN 0.251 nan 8.270 nan 0.000 0.456 217 Y N 0.364 120.668 120.300 0.007 0.000 2.360 217 Y HA 0.225 4.772 4.550 -0.005 0.000 0.337 217 Y C -0.011 175.892 175.900 0.005 0.000 1.039 217 Y CA -1.635 56.468 58.100 0.006 0.000 1.109 217 Y CB 0.959 39.423 38.460 0.006 0.000 1.201 217 Y HN -0.128 nan 8.280 nan 0.000 0.458 218 L N 4.270 125.591 121.223 0.165 0.000 2.559 218 L HA 0.024 4.361 4.340 -0.004 0.000 0.274 218 L C -0.200 176.718 176.870 0.080 0.000 1.205 218 L CA 0.306 55.200 54.840 0.090 0.000 0.907 218 L CB 0.066 42.166 42.059 0.068 0.000 1.153 218 L HN 0.547 nan 8.230 nan 0.000 0.490 219 Q N 3.635 123.467 119.800 0.054 0.000 2.199 219 Q HA 0.562 4.899 4.340 -0.004 0.000 0.232 219 Q C -0.472 175.541 176.000 0.021 0.000 0.969 219 Q CA -0.396 55.430 55.803 0.039 0.000 0.925 219 Q CB 1.373 30.131 28.738 0.033 0.000 1.198 219 Q HN 0.779 nan 8.270 nan 0.000 0.494 220 A N 0.634 123.461 122.820 0.012 0.000 2.309 220 A HA 0.390 4.707 4.320 -0.004 0.000 0.290 220 A C -0.305 177.280 177.584 0.002 0.000 1.206 220 A CA -0.401 51.637 52.037 0.002 0.000 0.850 220 A CB 0.020 19.017 19.000 -0.005 0.000 1.118 220 A HN 0.660 nan 8.150 nan 0.000 0.523 221 C N 1.916 121.216 119.300 0.001 0.000 2.529 221 C HA 0.783 5.241 4.460 -0.004 0.000 0.329 221 C C 1.389 176.378 174.990 -0.001 0.000 1.194 221 C CA 1.010 60.029 59.018 0.002 0.000 1.779 221 C CB 0.696 28.438 27.740 0.004 0.000 2.322 221 C HN 2.166 nan 8.230 nan 0.000 0.500 222 G N 1.961 110.761 108.800 -0.000 0.000 2.176 222 G HA2 0.095 4.052 3.960 -0.004 0.000 0.253 222 G HA3 0.095 4.052 3.960 -0.004 0.000 0.253 222 G C 1.345 176.243 174.900 -0.003 0.000 0.979 222 G CA 1.176 46.276 45.100 -0.001 0.000 0.641 222 G HN 2.626 nan 8.290 nan 0.000 0.530 223 G N -0.443 108.355 108.800 -0.004 0.000 2.225 223 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.254 223 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.254 223 G C 0.284 175.178 174.900 -0.010 0.000 0.988 223 G CA 1.436 46.532 45.100 -0.006 0.000 0.625 223 G HN 1.426 nan 8.290 nan 0.000 0.527 224 E N 0.680 120.874 120.200 -0.011 0.000 2.392 224 E HA 0.480 4.828 4.350 -0.004 0.000 0.256 224 E C 0.468 177.055 176.600 -0.022 0.000 1.145 224 E CA -0.479 55.912 56.400 -0.016 0.000 0.929 224 E CB 0.341 30.032 29.700 -0.014 0.000 0.998 224 E HN 0.262 nan 8.360 nan 0.000 0.442 225 K N 3.070 123.451 120.400 -0.031 0.000 2.276 225 K HA 0.088 4.406 4.320 -0.004 0.000 0.285 225 K C 0.313 176.883 176.600 -0.049 0.000 1.062 225 K CA -0.279 55.982 56.287 -0.042 0.000 0.918 225 K CB 0.688 33.155 32.500 -0.054 0.000 1.055 225 K HN 0.444 nan 8.250 nan 0.000 0.477 226 L N 4.367 125.563 121.223 -0.046 0.000 2.265 226 L HA 0.180 4.518 4.340 -0.004 0.000 0.195 226 L C -0.152 176.681 176.870 -0.063 0.000 1.083 226 L CA 0.904 55.716 54.840 -0.047 0.000 0.798 226 L CB -0.010 42.032 42.059 -0.027 0.000 0.989 226 L HN 0.575 nan 8.230 nan 0.000 0.472 227 N N 0.772 119.438 118.700 -0.058 0.000 2.514 227 N HA 0.090 4.827 4.740 -0.004 0.000 0.277 227 N C 0.500 175.933 175.510 -0.128 0.000 1.126 227 N CA -0.035 52.976 53.050 -0.065 0.000 0.978 227 N CB 1.323 39.791 38.487 -0.032 0.000 1.106 227 N HN 0.214 nan 8.380 nan 0.000 0.461 228 R N 1.526 121.908 120.500 -0.197 0.000 2.148 228 R HA 0.051 4.388 4.340 -0.004 0.000 0.223 228 R C -0.411 175.466 176.300 -0.705 0.000 1.088 228 R CA 1.123 56.948 56.100 -0.459 0.000 0.985 228 R CB 0.206 30.178 30.300 -0.547 0.000 0.880 228 R HN 0.452 nan 8.270 nan 0.000 0.451 229 F N -0.864 119.052 119.950 -0.057 0.000 2.556 229 F HA 0.390 4.916 4.527 -0.002 0.000 0.314 229 F C 1.065 176.828 175.800 -0.062 0.000 1.106 229 F CA -1.108 56.857 58.000 -0.059 0.000 0.911 229 F CB 1.566 40.525 39.000 -0.068 0.000 1.190 229 F HN -0.263 nan 8.300 nan 0.000 0.448 230 R N 1.003 121.575 120.500 0.121 0.000 2.091 230 R HA -0.184 4.154 4.340 -0.004 0.000 0.238 230 R C 1.077 177.385 176.300 0.013 0.000 1.136 230 R CA 2.557 58.681 56.100 0.041 0.000 0.959 230 R CB -0.174 30.144 30.300 0.030 0.000 0.856 230 R HN 0.857 nan 8.270 nan 0.000 0.437 231 D N -0.558 119.856 120.400 0.023 0.000 2.347 231 D HA -0.046 4.591 4.640 -0.004 0.000 0.213 231 D C 0.381 176.639 176.300 -0.070 0.000 0.985 231 D CA 0.317 54.294 54.000 -0.039 0.000 0.879 231 D CB 0.170 40.943 40.800 -0.046 0.000 0.919 231 D HN 0.110 nan 8.370 nan 0.000 0.526 232 I N 2.101 122.666 120.570 -0.009 0.000 2.318 232 I HA 0.181 4.348 4.170 -0.004 0.000 0.285 232 I C 0.340 176.430 176.117 -0.045 0.000 1.127 232 I CA -0.403 60.882 61.300 -0.025 0.000 1.243 232 I CB -0.484 37.550 38.000 0.057 0.000 1.498 232 I HN 0.037 nan 8.210 nan 0.000 0.535 233 Q N 2.021 121.720 119.800 -0.168 0.000 2.318 233 Q HA 0.270 4.607 4.340 -0.004 0.000 0.222 233 Q C -0.146 175.807 176.000 -0.079 0.000 1.003 233 Q CA -0.199 55.489 55.803 -0.191 0.000 0.936 233 Q CB 2.525 30.989 28.738 -0.457 0.000 1.204 233 Q HN 0.638 nan 8.270 nan 0.000 0.524 234 C N 1.341 120.670 119.300 0.048 0.000 2.322 234 C HA 0.523 4.980 4.460 -0.004 0.000 0.324 234 C C 0.025 175.206 174.990 0.319 0.000 1.284 234 C CA -0.619 58.483 59.018 0.140 0.000 1.606 234 C CB 0.683 28.464 27.740 0.067 0.000 2.251 234 C HN 0.815 nan 8.230 nan 0.000 0.502 235 R N 3.328 124.011 120.500 0.304 0.000 2.756 235 R HA 0.187 4.524 4.340 -0.004 0.000 0.264 235 R C 1.390 177.731 176.300 0.069 0.000 1.026 235 R CA 0.645 56.843 56.100 0.163 0.000 1.121 235 R CB 0.346 30.683 30.300 0.061 0.000 0.999 235 R HN 0.903 nan 8.270 nan 0.000 0.449 236 R N 1.540 122.025 120.500 -0.024 0.000 2.054 236 R HA -0.039 4.299 4.340 -0.004 0.000 0.223 236 R C 0.460 176.763 176.300 0.005 0.000 1.176 236 R CA 1.744 57.841 56.100 -0.005 0.000 0.934 236 R CB -0.305 29.972 30.300 -0.038 0.000 0.828 236 R HN 0.737 nan 8.270 nan 0.000 0.441 237 Q N 1.182 120.972 119.800 -0.017 0.000 2.516 237 Q HA 0.025 4.362 4.340 -0.004 0.000 0.245 237 Q C -0.606 175.415 176.000 0.035 0.000 0.958 237 Q CA 1.062 56.867 55.803 0.004 0.000 0.959 237 Q CB -0.054 28.674 28.738 -0.018 0.000 1.403 237 Q HN 0.671 nan 8.270 nan 0.000 0.405 238 T N -5.287 109.310 114.554 0.072 0.000 3.418 238 T HA 0.276 4.623 4.350 -0.004 0.000 0.282 238 T C 0.498 175.287 174.700 0.149 0.000 0.863 238 T CA 0.051 62.231 62.100 0.135 0.000 0.823 238 T CB -0.385 68.543 68.868 0.099 0.000 1.239 238 T HN 0.448 nan 8.240 nan 0.000 0.766 239 A N 1.993 124.863 122.820 0.083 0.000 2.511 239 A HA 0.572 4.890 4.320 -0.004 0.000 0.242 239 A C 1.641 179.236 177.584 0.017 0.000 1.069 239 A CA -0.093 51.960 52.037 0.027 0.000 0.763 239 A CB 0.139 19.155 19.000 0.027 0.000 1.001 239 A HN 0.234 nan 8.150 nan 0.000 0.498 240 V N 3.335 123.159 119.914 -0.150 0.000 2.229 240 V HA -0.076 4.041 4.120 -0.004 0.000 0.243 240 V C 1.315 177.388 176.094 -0.035 0.000 1.042 240 V CA 2.217 64.370 62.300 -0.244 0.000 1.000 240 V CB -0.856 30.716 31.823 -0.418 0.000 0.637 240 V HN 1.002 nan 8.190 nan 0.000 0.446 241 R N -0.648 119.823 120.500 -0.049 0.000 2.744 241 R HA 0.708 5.045 4.340 -0.004 0.000 0.279 241 R C 0.729 177.024 176.300 -0.009 0.000 0.977 241 R CA -0.029 56.063 56.100 -0.013 0.000 0.906 241 R CB 1.837 32.123 30.300 -0.022 0.000 1.197 241 R HN 0.021 nan 8.270 nan 0.000 0.463 242 A N 1.268 124.090 122.820 0.004 0.000 2.084 242 A HA -0.228 4.090 4.320 -0.004 0.000 0.221 242 A C 1.155 178.738 177.584 -0.002 0.000 1.161 242 A CA 1.938 53.978 52.037 0.005 0.000 0.653 242 A CB -0.583 18.423 19.000 0.009 0.000 0.802 242 A HN 0.907 nan 8.150 nan 0.000 0.457 243 D N -1.832 118.562 120.400 -0.009 0.000 2.398 243 D HA 0.231 4.869 4.640 -0.004 0.000 0.210 243 D C 0.305 176.589 176.300 -0.028 0.000 1.094 243 D CA -0.069 53.922 54.000 -0.015 0.000 0.839 243 D CB -0.081 40.712 40.800 -0.011 0.000 0.963 243 D HN 0.400 nan 8.370 nan 0.000 0.506 244 L N 0.368 121.571 121.223 -0.033 0.000 2.323 244 L HA 0.329 4.666 4.340 -0.004 0.000 0.265 244 L C 0.080 176.923 176.870 -0.045 0.000 1.012 244 L CA -0.972 53.839 54.840 -0.049 0.000 0.820 244 L CB 2.156 44.183 42.059 -0.053 0.000 1.334 244 L HN -0.158 nan 8.230 nan 0.000 0.427 245 N N 1.955 120.621 118.700 -0.056 0.000 2.918 245 N HA 0.491 5.228 4.740 -0.004 0.000 0.247 245 N C -1.303 174.178 175.510 -0.048 0.000 1.117 245 N CA 0.024 53.050 53.050 -0.040 0.000 1.005 245 N CB 0.704 39.166 38.487 -0.043 0.000 1.297 245 N HN 0.691 nan 8.380 nan 0.000 0.513 246 A N 2.622 125.410 122.820 -0.054 0.000 2.539 246 A HA 0.696 5.013 4.320 -0.004 0.000 0.296 246 A C -1.110 176.419 177.584 -0.091 0.000 1.073 246 A CA -0.822 51.167 52.037 -0.080 0.000 0.700 246 A CB 1.222 20.149 19.000 -0.121 0.000 1.296 246 A HN 0.604 nan 8.150 nan 0.000 0.405 247 N N -0.719 117.923 118.700 -0.096 0.000 2.242 247 N HA 0.454 5.192 4.740 -0.004 0.000 0.292 247 N C -1.760 173.698 175.510 -0.088 0.000 1.125 247 N CA -0.401 52.610 53.050 -0.066 0.000 0.783 247 N CB 1.575 40.073 38.487 0.018 0.000 1.558 247 N HN 0.590 nan 8.380 nan 0.000 0.472 248 Y N 1.529 121.834 120.300 0.008 0.000 2.636 248 Y HA 0.319 4.867 4.550 -0.004 0.000 0.341 248 Y C -0.061 175.843 175.900 0.007 0.000 1.169 248 Y CA -0.386 57.716 58.100 0.004 0.000 1.498 248 Y CB -0.076 38.383 38.460 -0.002 0.000 1.362 248 Y HN 0.254 nan 8.280 nan 0.000 0.494 249 I N 3.003 123.656 120.570 0.139 0.000 2.440 249 I HA 0.218 4.386 4.170 -0.004 0.000 0.294 249 I C -0.144 176.024 176.117 0.084 0.000 0.995 249 I CA -0.474 60.882 61.300 0.094 0.000 1.306 249 I CB 1.548 39.585 38.000 0.062 0.000 1.407 249 I HN 0.424 nan 8.210 nan 0.000 0.501 250 Q N 5.928 125.764 119.800 0.061 0.000 2.444 250 Q HA 0.354 4.692 4.340 -0.004 0.000 0.251 250 Q C -1.899 174.121 176.000 0.034 0.000 0.939 250 Q CA -0.497 55.334 55.803 0.045 0.000 0.740 250 Q CB 1.922 30.680 28.738 0.034 0.000 1.308 250 Q HN 0.529 nan 8.270 nan 0.000 0.461 251 V N 4.185 124.119 119.914 0.033 0.000 2.368 251 V HA 0.494 4.612 4.120 -0.004 0.000 0.266 251 V C 1.243 177.352 176.094 0.024 0.000 1.045 251 V CA 0.695 63.012 62.300 0.028 0.000 0.899 251 V CB 0.125 31.966 31.823 0.031 0.000 1.006 251 V HN 1.056 nan 8.190 nan 0.000 0.470 252 G N 5.335 114.147 108.800 0.019 0.000 2.677 252 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.321 252 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.321 252 G C 0.793 175.701 174.900 0.014 0.000 1.181 252 G CA 0.795 45.905 45.100 0.016 0.000 0.965 252 G HN 0.604 nan 8.290 nan 0.000 0.548 253 N N 1.118 119.828 118.700 0.015 0.000 2.220 253 N HA 0.118 4.855 4.740 -0.004 0.000 0.195 253 N C 0.115 175.636 175.510 0.018 0.000 1.123 253 N CA 0.735 53.793 53.050 0.014 0.000 0.874 253 N CB 0.583 39.077 38.487 0.012 0.000 0.995 253 N HN 0.478 nan 8.380 nan 0.000 0.498 254 T N 1.842 116.409 114.554 0.022 0.000 2.729 254 T HA 0.287 4.634 4.350 -0.004 0.000 0.296 254 T C 0.367 175.087 174.700 0.033 0.000 0.928 254 T CA -0.110 62.007 62.100 0.027 0.000 1.045 254 T CB 0.945 69.830 68.868 0.029 0.000 0.902 254 T HN -0.043 nan 8.240 nan 0.000 0.500 255 R N 2.777 123.299 120.500 0.037 0.000 2.246 255 R HA 0.536 4.873 4.340 -0.004 0.000 0.332 255 R C 0.547 176.884 176.300 0.062 0.000 0.974 255 R CA -0.490 55.640 56.100 0.050 0.000 0.837 255 R CB 1.062 31.388 30.300 0.043 0.000 1.145 255 R HN 0.811 nan 8.270 nan 0.000 0.467 256 T N -0.689 113.907 114.554 0.070 0.000 2.669 256 T HA 0.655 5.003 4.350 -0.004 0.000 0.283 256 T C -0.237 174.501 174.700 0.064 0.000 1.019 256 T CA -0.779 61.357 62.100 0.060 0.000 1.039 256 T CB 1.254 70.148 68.868 0.042 0.000 1.374 256 T HN 0.290 nan 8.240 nan 0.000 0.523 257 I N 0.668 121.252 120.570 0.023 0.000 2.534 257 I HA 0.630 4.797 4.170 -0.004 0.000 0.288 257 I C -0.435 175.671 176.117 -0.018 0.000 1.077 257 I CA -1.178 60.105 61.300 -0.028 0.000 1.051 257 I CB 1.894 39.834 38.000 -0.100 0.000 1.234 257 I HN 1.008 nan 8.210 nan 0.000 0.425 258 A N 5.460 128.271 122.820 -0.015 0.000 2.337 258 A HA 0.909 5.226 4.320 -0.004 0.000 0.329 258 A C -0.434 177.149 177.584 -0.001 0.000 1.146 258 A CA -0.449 51.594 52.037 0.009 0.000 0.800 258 A CB 1.316 20.327 19.000 0.019 0.000 1.220 258 A HN 0.963 nan 8.150 nan 0.000 0.472 259 C N 0.669 119.985 119.300 0.027 0.000 3.335 259 C HA 0.867 5.325 4.460 -0.004 0.000 0.356 259 C C -0.584 174.399 174.990 -0.012 0.000 1.570 259 C CA -0.781 58.231 59.018 -0.010 0.000 1.271 259 C CB 0.861 28.578 27.740 -0.038 0.000 1.873 259 C HN 1.113 nan 8.230 nan 0.000 0.439 260 Q N 0.068 119.817 119.800 -0.084 0.000 2.180 260 Q HA 0.485 4.823 4.340 -0.004 0.000 0.241 260 Q C -1.121 174.705 176.000 -0.291 0.000 0.970 260 Q CA -0.542 55.217 55.803 -0.073 0.000 0.919 260 Q CB 0.992 29.710 28.738 -0.034 0.000 1.222 260 Q HN 0.760 nan 8.270 nan 0.000 0.482 261 Y N 2.792 122.910 120.300 -0.302 0.000 2.605 261 Y HA 0.102 4.649 4.550 -0.005 0.000 0.336 261 Y C -1.877 173.738 175.900 -0.474 0.000 1.111 261 Y CA -1.817 55.995 58.100 -0.480 0.000 1.422 261 Y CB 0.713 39.101 38.460 -0.120 0.000 1.193 261 Y HN 0.510 nan 8.280 nan 0.000 0.526 262 P HA -0.097 nan 4.420 nan 0.000 0.264 262 P C -0.680 176.488 177.300 -0.221 0.000 1.183 262 P CA 0.548 63.334 63.100 -0.523 0.000 0.763 262 P CB 0.862 31.907 31.700 -1.092 0.000 0.807 263 L N 2.439 123.553 121.223 -0.181 0.000 2.439 263 L HA 0.156 4.493 4.340 -0.004 0.000 0.261 263 L C 2.376 179.192 176.870 -0.090 0.000 1.153 263 L CA -0.360 54.414 54.840 -0.111 0.000 0.808 263 L CB -0.125 41.870 42.059 -0.107 0.000 1.126 263 L HN 0.358 nan 8.230 nan 0.000 0.460 264 Q N 0.723 120.503 119.800 -0.034 0.000 2.181 264 Q HA -0.183 4.155 4.340 -0.004 0.000 0.205 264 Q C 1.886 177.899 176.000 0.021 0.000 0.980 264 Q CA 1.912 57.727 55.803 0.019 0.000 0.862 264 Q CB 0.068 28.833 28.738 0.044 0.000 0.905 264 Q HN 0.823 nan 8.270 nan 0.000 0.429 265 S N -1.113 114.582 115.700 -0.008 0.000 2.603 265 S HA -0.053 4.414 4.470 -0.004 0.000 0.229 265 S C 1.112 175.703 174.600 -0.014 0.000 0.972 265 S CA 0.555 58.753 58.200 -0.003 0.000 0.935 265 S CB 0.134 63.325 63.200 -0.016 0.000 0.769 265 S HN 0.419 nan 8.310 nan 0.000 0.536 266 Q N -0.313 119.460 119.800 -0.045 0.000 2.210 266 Q HA 0.393 4.731 4.340 -0.004 0.000 0.252 266 Q C 1.577 177.531 176.000 -0.076 0.000 0.811 266 Q CA -0.176 55.587 55.803 -0.067 0.000 0.953 266 Q CB -0.058 28.608 28.738 -0.120 0.000 1.136 266 Q HN 0.386 nan 8.270 nan 0.000 0.491 267 L N 1.424 122.591 121.223 -0.094 0.000 2.051 267 L HA -0.294 4.043 4.340 -0.004 0.000 0.214 267 L C 2.461 179.382 176.870 0.084 0.000 1.076 267 L CA 1.940 56.700 54.840 -0.133 0.000 0.758 267 L CB -0.376 41.662 42.059 -0.035 0.000 0.890 267 L HN 0.377 nan 8.230 nan 0.000 0.433 268 E N -0.446 119.855 120.200 0.168 0.000 2.051 268 E HA -0.260 4.087 4.350 -0.004 0.000 0.192 268 E C 2.326 179.017 176.600 0.151 0.000 0.991 268 E CA 1.598 58.127 56.400 0.216 0.000 0.799 268 E CB -0.022 29.776 29.700 0.164 0.000 0.748 268 E HN 0.303 nan 8.360 nan 0.000 0.449 269 S N -0.836 114.908 115.700 0.073 0.000 2.383 269 S HA -0.206 4.261 4.470 -0.004 0.000 0.227 269 S C 1.904 176.505 174.600 0.002 0.000 1.026 269 S CA 1.401 59.622 58.200 0.034 0.000 0.981 269 S CB -0.456 62.748 63.200 0.007 0.000 0.818 269 S HN 0.521 nan 8.310 nan 0.000 0.472 270 H N 0.149 119.115 119.070 -0.173 0.000 2.319 270 H HA -0.075 4.478 4.556 -0.005 0.000 0.297 270 H C 1.616 176.772 175.328 -0.287 0.000 1.097 270 H CA 2.422 58.279 56.048 -0.319 0.000 1.285 270 H CB -0.635 28.779 29.762 -0.579 0.000 1.368 270 H HN 0.532 nan 8.280 nan 0.000 0.495 271 F N 0.237 120.113 119.950 -0.122 0.000 2.134 271 F HA -0.093 4.430 4.527 -0.006 0.000 0.299 271 F C 2.691 178.428 175.800 -0.104 0.000 1.097 271 F CA 1.129 59.053 58.000 -0.127 0.000 1.264 271 F CB -0.120 38.837 39.000 -0.072 0.000 1.001 271 F HN 0.074 nan 8.300 nan 0.000 0.479 272 R N -0.167 120.396 120.500 0.105 0.000 2.193 272 R HA -0.183 4.154 4.340 -0.004 0.000 0.229 272 R C 2.176 178.471 176.300 -0.009 0.000 1.110 272 R CA 1.306 57.436 56.100 0.050 0.000 0.988 272 R CB -0.444 29.881 30.300 0.042 0.000 0.871 272 R HN 0.413 nan 8.270 nan 0.000 0.458 273 M N 0.659 120.212 119.600 -0.078 0.000 2.156 273 M HA -0.099 4.378 4.480 -0.004 0.000 0.264 273 M C 1.810 178.043 176.300 -0.111 0.000 1.067 273 M CA 1.539 56.773 55.300 -0.111 0.000 1.131 273 M CB 0.058 32.549 32.600 -0.182 0.000 1.368 273 M HN 0.077 nan 8.290 nan 0.000 0.416 274 L N 0.438 121.569 121.223 -0.154 0.000 2.131 274 L HA -0.138 4.200 4.340 -0.004 0.000 0.210 274 L C 2.755 179.622 176.870 -0.005 0.000 1.092 274 L CA 1.114 55.897 54.840 -0.095 0.000 0.759 274 L CB -1.053 40.946 42.059 -0.099 0.000 0.903 274 L HN 0.416 nan 8.230 nan 0.000 0.435 275 A N 0.015 122.847 122.820 0.020 0.000 1.855 275 A HA -0.150 4.168 4.320 -0.004 0.000 0.213 275 A C 2.160 179.749 177.584 0.007 0.000 1.195 275 A CA 1.088 53.149 52.037 0.040 0.000 0.610 275 A CB -0.384 18.651 19.000 0.058 0.000 0.837 275 A HN 0.362 nan 8.150 nan 0.000 0.444 276 E N -0.416 119.782 120.200 -0.003 0.000 2.204 276 E HA -0.209 4.138 4.350 -0.004 0.000 0.195 276 E C 1.596 178.181 176.600 -0.025 0.000 0.990 276 E CA 1.198 57.591 56.400 -0.011 0.000 0.821 276 E CB -0.174 29.525 29.700 -0.001 0.000 0.750 276 E HN 0.682 nan 8.360 nan 0.000 0.477 277 N N 0.509 119.194 118.700 -0.025 0.000 2.463 277 N HA -0.076 4.661 4.740 -0.004 0.000 0.181 277 N C -0.308 175.165 175.510 -0.061 0.000 1.078 277 N CA 0.163 53.199 53.050 -0.022 0.000 0.902 277 N CB 0.262 38.738 38.487 -0.018 0.000 0.970 277 N HN -0.182 nan 8.380 nan 0.000 0.451 278 R N 0.029 120.481 120.500 -0.080 0.000 3.333 278 R HA -0.126 4.212 4.340 -0.004 0.000 0.256 278 R C -1.019 175.290 176.300 0.015 0.000 1.010 278 R CA 0.786 56.792 56.100 -0.157 0.000 0.680 278 R CB -3.139 26.837 30.300 -0.539 0.000 1.102 278 R HN 0.191 nan 8.270 nan 0.000 0.440 279 T N 1.463 116.056 114.554 0.066 0.000 2.738 279 T HA 0.054 4.401 4.350 -0.004 0.000 0.277 279 T C -0.751 174.035 174.700 0.143 0.000 0.981 279 T CA -0.425 61.722 62.100 0.080 0.000 1.211 279 T CB 0.812 69.703 68.868 0.039 0.000 0.932 279 T HN 0.220 nan 8.240 nan 0.000 0.522 280 P HA 0.137 nan 4.420 nan 0.000 0.227 280 P C 0.248 177.592 177.300 0.073 0.000 1.161 280 P CA 0.489 63.669 63.100 0.133 0.000 0.788 280 P CB 0.561 32.336 31.700 0.124 0.000 0.822 281 V N 0.144 120.090 119.914 0.053 0.000 2.882 281 V HA 0.396 4.514 4.120 -0.004 0.000 0.295 281 V C -2.039 174.059 176.094 0.006 0.000 1.273 281 V CA -1.004 61.312 62.300 0.028 0.000 0.949 281 V CB 2.184 34.021 31.823 0.023 0.000 1.071 281 V HN -0.119 nan 8.190 nan 0.000 0.432 282 L N 6.894 128.107 121.223 -0.017 0.000 2.305 282 L HA 0.995 5.333 4.340 -0.004 0.000 0.284 282 L C -0.049 176.753 176.870 -0.113 0.000 1.013 282 L CA 0.153 54.955 54.840 -0.063 0.000 0.819 282 L CB 1.398 43.413 42.059 -0.073 0.000 1.227 282 L HN 0.933 nan 8.230 nan 0.000 0.417 283 A N 5.333 128.074 122.820 -0.131 0.000 2.287 283 A HA 0.760 5.077 4.320 -0.004 0.000 0.317 283 A C -1.156 176.255 177.584 -0.290 0.000 1.220 283 A CA -0.534 51.417 52.037 -0.143 0.000 0.835 283 A CB 1.163 20.130 19.000 -0.056 0.000 1.180 283 A HN 0.530 nan 8.150 nan 0.000 0.500 284 V N 4.171 123.896 119.914 -0.315 0.000 2.384 284 V HA 0.281 4.399 4.120 -0.004 0.000 0.287 284 V C 0.393 176.456 176.094 -0.052 0.000 1.020 284 V CA -0.156 61.892 62.300 -0.420 0.000 0.850 284 V CB 1.255 32.700 31.823 -0.630 0.000 0.987 284 V HN 0.845 nan 8.190 nan 0.000 0.436 285 L N 3.685 124.877 121.223 -0.052 0.000 2.818 285 L HA 0.505 4.842 4.340 -0.004 0.000 0.243 285 L C 1.032 177.946 176.870 0.074 0.000 1.185 285 L CA -0.017 54.851 54.840 0.046 0.000 0.988 285 L CB 0.306 42.309 42.059 -0.094 0.000 1.292 285 L HN 0.680 nan 8.230 nan 0.000 0.519 286 A N 0.797 123.738 122.820 0.203 0.000 2.320 286 A HA 0.478 4.795 4.320 -0.004 0.000 0.287 286 A C 0.793 178.579 177.584 0.336 0.000 1.181 286 A CA -0.303 51.895 52.037 0.270 0.000 0.831 286 A CB 0.342 19.619 19.000 0.462 0.000 1.102 286 A HN 0.364 nan 8.150 nan 0.000 0.513 287 S N 2.712 118.550 115.700 0.230 0.000 2.573 287 S HA 0.091 4.558 4.470 -0.004 0.000 0.277 287 S C 1.135 175.904 174.600 0.281 0.000 1.346 287 S CA 0.128 58.470 58.200 0.236 0.000 1.034 287 S CB 0.832 64.135 63.200 0.171 0.000 0.879 287 S HN 0.677 nan 8.310 nan 0.000 0.528 288 S N 2.355 118.219 115.700 0.273 0.000 2.382 288 S HA -0.117 4.351 4.470 -0.004 0.000 0.228 288 S C 2.171 176.872 174.600 0.169 0.000 1.027 288 S CA 1.453 59.806 58.200 0.255 0.000 0.991 288 S CB -0.668 62.662 63.200 0.218 0.000 0.823 288 S HN 0.820 nan 8.310 nan 0.000 0.469 289 S N 1.682 117.474 115.700 0.154 0.000 2.382 289 S HA -0.144 4.323 4.470 -0.004 0.000 0.228 289 S C 1.774 176.473 174.600 0.166 0.000 1.027 289 S CA 1.043 59.322 58.200 0.132 0.000 0.991 289 S CB -0.309 62.968 63.200 0.129 0.000 0.823 289 S HN 0.568 nan 8.310 nan 0.000 0.469 290 E N 0.960 121.286 120.200 0.211 0.000 2.047 290 E HA -0.031 4.316 4.350 -0.004 0.000 0.191 290 E C 1.976 178.702 176.600 0.209 0.000 0.987 290 E CA 1.028 57.605 56.400 0.295 0.000 0.799 290 E CB -0.279 29.523 29.700 0.170 0.000 0.752 290 E HN 0.471 nan 8.360 nan 0.000 0.449 291 I N 1.046 121.686 120.570 0.117 0.000 2.567 291 I HA -0.248 3.920 4.170 -0.004 0.000 0.257 291 I C 2.399 178.528 176.117 0.022 0.000 1.184 291 I CA 0.626 61.942 61.300 0.027 0.000 1.451 291 I CB -0.300 37.734 38.000 0.057 0.000 1.089 291 I HN 0.100 nan 8.210 nan 0.000 0.441 292 A N 0.557 123.405 122.820 0.048 0.000 1.854 292 A HA -0.134 4.184 4.320 -0.004 0.000 0.214 292 A C 1.397 178.961 177.584 -0.034 0.000 1.192 292 A CA 0.686 52.730 52.037 0.012 0.000 0.611 292 A CB -0.553 18.464 19.000 0.028 0.000 0.832 292 A HN 0.408 nan 8.150 nan 0.000 0.442 293 N N 0.684 119.347 118.700 -0.061 0.000 2.386 293 N HA -0.079 4.659 4.740 -0.004 0.000 0.273 293 N C 0.687 176.066 175.510 -0.218 0.000 1.331 293 N CA 0.326 53.233 53.050 -0.238 0.000 0.891 293 N CB 0.992 39.130 38.487 -0.582 0.000 1.139 293 N HN 0.405 nan 8.380 nan 0.000 0.487 294 Q N 3.987 123.681 119.800 -0.176 0.000 2.364 294 Q HA -0.014 4.323 4.340 -0.004 0.000 0.207 294 Q C 1.165 177.089 176.000 -0.127 0.000 0.970 294 Q CA 1.311 57.043 55.803 -0.119 0.000 0.888 294 Q CB 0.185 28.871 28.738 -0.088 0.000 0.951 294 Q HN 0.477 nan 8.270 nan 0.000 0.469 295 R N -0.865 119.499 120.500 -0.228 0.000 2.093 295 R HA 0.007 4.344 4.340 -0.004 0.000 0.224 295 R C 1.902 178.195 176.300 -0.011 0.000 1.101 295 R CA 0.867 56.867 56.100 -0.167 0.000 0.979 295 R CB -0.579 29.567 30.300 -0.257 0.000 0.877 295 R HN 0.421 nan 8.270 nan 0.000 0.441 296 F N 0.998 120.914 119.950 -0.056 0.000 2.494 296 F HA -0.016 4.508 4.527 -0.005 0.000 0.298 296 F C 1.390 177.112 175.800 -0.131 0.000 1.106 296 F CA 0.277 58.230 58.000 -0.079 0.000 1.452 296 F CB -0.188 38.768 39.000 -0.072 0.000 1.085 296 F HN 0.230 nan 8.300 nan 0.000 0.569 297 G N 1.736 110.564 108.800 0.048 0.000 2.356 297 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.296 297 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.296 297 G C -0.069 174.773 174.900 -0.096 0.000 1.022 297 G CA -0.064 45.017 45.100 -0.031 0.000 0.961 297 G HN 0.356 nan 8.290 nan 0.000 0.510 298 M N 0.681 120.187 119.600 -0.157 0.000 2.208 298 M HA 0.286 4.763 4.480 -0.004 0.000 0.352 298 M C -2.263 173.926 176.300 -0.185 0.000 1.137 298 M CA -1.801 53.233 55.300 -0.444 0.000 1.091 298 M CB 1.486 33.595 32.600 -0.818 0.000 1.309 298 M HN -0.121 nan 8.290 nan 0.000 0.408 299 P HA -0.092 nan 4.420 nan 0.000 0.262 299 P C -0.564 176.957 177.300 0.368 0.000 1.182 299 P CA 0.128 63.361 63.100 0.222 0.000 0.761 299 P CB 0.452 32.305 31.700 0.255 0.000 0.795 300 D N 3.077 123.580 120.400 0.171 0.000 2.558 300 D HA 0.005 4.642 4.640 -0.004 0.000 0.221 300 D C 0.421 176.729 176.300 0.015 0.000 1.143 300 D CA -0.244 53.734 54.000 -0.036 0.000 1.010 300 D CB -0.139 40.576 40.800 -0.143 0.000 1.068 300 D HN 0.429 nan 8.370 nan 0.000 0.511 301 Y N 1.381 121.709 120.300 0.047 0.000 2.466 301 Y HA 0.133 4.681 4.550 -0.004 0.000 0.272 301 Y C 0.838 176.868 175.900 0.216 0.000 1.169 301 Y CA -0.306 57.906 58.100 0.187 0.000 1.285 301 Y CB -0.412 38.150 38.460 0.170 0.000 1.078 301 Y HN 0.126 nan 8.280 nan 0.000 0.523 302 F N -1.360 118.288 119.950 -0.503 0.000 2.784 302 F HA 0.503 5.028 4.527 -0.004 0.000 0.323 302 F C 1.564 177.072 175.800 -0.487 0.000 1.085 302 F CA -0.724 56.995 58.000 -0.469 0.000 1.196 302 F CB -0.116 38.461 39.000 -0.705 0.000 1.053 302 F HN -0.271 nan 8.300 nan 0.000 0.578 303 R N 1.175 121.087 120.500 -0.979 0.000 2.280 303 R HA 0.187 4.524 4.340 -0.004 0.000 0.195 303 R C 0.008 176.154 176.300 -0.257 0.000 0.935 303 R CA 0.464 56.095 56.100 -0.782 0.000 1.033 303 R CB 0.095 29.922 30.300 -0.788 0.000 0.964 303 R HN 0.551 nan 8.270 nan 0.000 0.489 304 Q N -0.737 118.962 119.800 -0.169 0.000 2.484 304 Q HA 0.476 4.813 4.340 -0.004 0.000 0.285 304 Q C -1.045 174.984 176.000 0.048 0.000 1.097 304 Q CA -0.879 54.907 55.803 -0.027 0.000 0.802 304 Q CB 1.830 30.553 28.738 -0.023 0.000 1.444 304 Q HN -0.240 nan 8.270 nan 0.000 0.429 305 S N -0.579 115.157 115.700 0.061 0.000 2.669 305 S HA 0.914 5.381 4.470 -0.004 0.000 0.270 305 S C -0.033 174.621 174.600 0.091 0.000 1.225 305 S CA 0.105 58.355 58.200 0.083 0.000 0.991 305 S CB 1.200 64.431 63.200 0.052 0.000 0.987 305 S HN 0.884 nan 8.310 nan 0.000 0.552 306 G N -0.366 108.489 108.800 0.092 0.000 2.349 306 G HA2 0.478 4.436 3.960 -0.004 0.000 0.294 306 G HA3 0.478 4.436 3.960 -0.004 0.000 0.294 306 G C -1.749 173.078 174.900 -0.122 0.000 1.380 306 G CA -0.666 44.406 45.100 -0.047 0.000 0.811 306 G HN 0.614 nan 8.290 nan 0.000 0.519 307 T N 0.652 114.964 114.554 -0.404 0.000 2.840 307 T HA 0.586 4.933 4.350 -0.004 0.000 0.287 307 T C -1.646 172.757 174.700 -0.495 0.000 0.991 307 T CA -0.106 61.833 62.100 -0.268 0.000 0.964 307 T CB 0.959 69.738 68.868 -0.149 0.000 0.954 307 T HN 0.391 nan 8.240 nan 0.000 0.438 308 Y N 2.035 122.315 120.300 -0.033 0.000 2.526 308 Y HA 0.549 5.098 4.550 -0.002 0.000 0.328 308 Y C 1.125 177.037 175.900 0.019 0.000 0.995 308 Y CA -0.440 57.673 58.100 0.022 0.000 1.304 308 Y CB 1.024 39.536 38.460 0.087 0.000 1.096 308 Y HN 1.021 nan 8.280 nan 0.000 0.499 309 G N 1.628 110.487 108.800 0.098 0.000 2.543 309 G HA2 -0.363 3.594 3.960 -0.004 0.000 0.286 309 G HA3 -0.363 3.594 3.960 -0.004 0.000 0.286 309 G C 1.087 176.017 174.900 0.050 0.000 1.153 309 G CA 0.592 45.736 45.100 0.072 0.000 0.968 309 G HN 0.866 nan 8.290 nan 0.000 0.544 310 S N -0.018 115.714 115.700 0.054 0.000 2.556 310 S HA 0.539 5.006 4.470 -0.004 0.000 0.216 310 S C 0.670 175.290 174.600 0.034 0.000 0.970 310 S CA 0.658 58.879 58.200 0.035 0.000 0.912 310 S CB 0.404 63.622 63.200 0.031 0.000 0.790 310 S HN 0.615 nan 8.310 nan 0.000 0.504 311 I N 2.273 122.873 120.570 0.050 0.000 2.440 311 I HA 0.327 4.494 4.170 -0.004 0.000 0.294 311 I C 0.025 176.147 176.117 0.009 0.000 0.995 311 I CA 0.175 61.486 61.300 0.018 0.000 1.306 311 I CB 1.443 39.442 38.000 -0.002 0.000 1.407 311 I HN -0.077 nan 8.210 nan 0.000 0.501 312 T N 5.576 120.112 114.554 -0.030 0.000 3.064 312 T HA 0.419 4.767 4.350 -0.004 0.000 0.367 312 T C -0.189 174.474 174.700 -0.061 0.000 1.202 312 T CA -0.537 61.549 62.100 -0.024 0.000 1.133 312 T CB 0.510 69.371 68.868 -0.013 0.000 1.074 312 T HN 0.456 nan 8.240 nan 0.000 0.519 313 V N 0.605 120.460 119.914 -0.099 0.000 3.170 313 V HA 0.741 4.858 4.120 -0.004 0.000 0.309 313 V C -0.161 175.932 176.094 -0.001 0.000 1.071 313 V CA -0.585 61.635 62.300 -0.133 0.000 1.063 313 V CB 1.777 33.380 31.823 -0.367 0.000 1.123 313 V HN 0.823 nan 8.190 nan 0.000 0.464 314 E N 1.303 121.521 120.200 0.030 0.000 2.313 314 E HA 0.383 4.730 4.350 -0.004 0.000 0.280 314 E C -1.319 175.335 176.600 0.091 0.000 0.898 314 E CA -0.295 56.141 56.400 0.059 0.000 0.803 314 E CB 1.946 31.673 29.700 0.044 0.000 1.286 314 E HN 1.037 nan 8.360 nan 0.000 0.401 315 S N 4.079 119.842 115.700 0.105 0.000 2.585 315 S HA 0.540 5.008 4.470 -0.004 0.000 0.277 315 S C -0.729 173.967 174.600 0.159 0.000 1.241 315 S CA -0.472 57.814 58.200 0.144 0.000 1.041 315 S CB 0.942 64.209 63.200 0.111 0.000 0.987 315 S HN 0.490 nan 8.310 nan 0.000 0.512 316 K N 3.601 124.130 120.400 0.214 0.000 2.581 316 K HA 0.336 4.653 4.320 -0.004 0.000 0.249 316 K C -0.934 175.766 176.600 0.167 0.000 0.966 316 K CA -0.475 55.910 56.287 0.163 0.000 0.811 316 K CB 1.423 33.983 32.500 0.100 0.000 1.223 316 K HN 0.824 nan 8.250 nan 0.000 0.438 317 M N 3.982 123.642 119.600 0.100 0.000 2.233 317 M HA 0.183 4.660 4.480 -0.004 0.000 0.350 317 M C 0.119 176.360 176.300 -0.099 0.000 1.176 317 M CA 0.659 55.896 55.300 -0.105 0.000 1.150 317 M CB 1.091 33.629 32.600 -0.104 0.000 1.530 317 M HN 0.895 nan 8.290 nan 0.000 0.459 318 T N 1.200 115.655 114.554 -0.166 0.000 1.812 318 T HA 0.390 4.737 4.350 -0.004 0.000 0.173 318 T C 0.149 174.788 174.700 -0.102 0.000 0.710 318 T CA -0.582 61.462 62.100 -0.095 0.000 1.065 318 T CB -0.029 68.803 68.868 -0.061 0.000 3.214 318 T HN 0.723 nan 8.240 nan 0.000 0.403 319 Q N 0.763 120.510 119.800 -0.089 0.000 2.414 319 Q HA 0.571 4.908 4.340 -0.004 0.000 0.206 319 Q C -0.637 175.311 176.000 -0.087 0.000 1.058 319 Q CA -0.416 55.346 55.803 -0.070 0.000 1.025 319 Q CB 0.455 29.165 28.738 -0.047 0.000 1.196 319 Q HN 0.618 nan 8.270 nan 0.000 0.586 320 Q N 0.456 120.221 119.800 -0.058 0.000 2.526 320 Q HA 0.361 4.699 4.340 -0.004 0.000 0.238 320 Q C -2.081 173.899 176.000 -0.033 0.000 0.866 320 Q CA -0.254 55.520 55.803 -0.050 0.000 0.801 320 Q CB 1.512 30.222 28.738 -0.046 0.000 1.380 320 Q HN 0.433 nan 8.270 nan 0.000 0.446 321 V N 2.371 122.268 119.914 -0.028 0.000 2.417 321 V HA 0.703 4.820 4.120 -0.004 0.000 0.291 321 V C 0.713 176.792 176.094 -0.025 0.000 1.024 321 V CA -0.490 61.795 62.300 -0.024 0.000 0.861 321 V CB 1.583 33.393 31.823 -0.022 0.000 0.985 321 V HN 0.767 nan 8.190 nan 0.000 0.436 322 G N 3.150 111.935 108.800 -0.026 0.000 2.467 322 G HA2 0.514 4.472 3.960 -0.004 0.000 0.257 322 G HA3 0.514 4.472 3.960 -0.004 0.000 0.257 322 G C 0.067 174.945 174.900 -0.036 0.000 1.227 322 G CA -0.399 44.683 45.100 -0.030 0.000 0.835 322 G HN 0.738 nan 8.290 nan 0.000 0.556 323 L N 1.387 122.582 121.223 -0.047 0.000 3.122 323 L HA 0.413 4.751 4.340 -0.004 0.000 0.274 323 L C 1.149 177.978 176.870 -0.068 0.000 1.222 323 L CA 0.297 55.101 54.840 -0.059 0.000 1.028 323 L CB -0.319 41.695 42.059 -0.075 0.000 1.386 323 L HN 1.012 nan 8.230 nan 0.000 0.578 324 G N -0.253 108.512 108.800 -0.057 0.000 2.746 324 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.685 324 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.685 324 G C -0.049 174.811 174.900 -0.067 0.000 1.350 324 G CA -0.427 44.639 45.100 -0.057 0.000 0.837 324 G HN 0.236 nan 8.290 nan 0.000 0.564 325 D N -1.104 119.261 120.400 -0.058 0.000 3.039 325 D HA -0.101 4.536 4.640 -0.004 0.000 0.222 325 D C 2.106 178.374 176.300 -0.052 0.000 1.179 325 D CA 3.681 57.646 54.000 -0.060 0.000 0.880 325 D CB -1.258 39.492 40.800 -0.083 0.000 1.115 325 D HN 2.442 nan 8.370 nan 0.000 0.416 326 G N -1.339 107.435 108.800 -0.044 0.000 2.225 326 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.254 326 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.254 326 G C 0.381 175.260 174.900 -0.036 0.000 0.988 326 G CA 0.235 45.316 45.100 -0.032 0.000 0.625 326 G HN 0.465 nan 8.290 nan 0.000 0.527 327 I N 1.597 122.133 120.570 -0.058 0.000 2.618 327 I HA 0.380 4.547 4.170 -0.004 0.000 0.284 327 I C 0.948 177.035 176.117 -0.050 0.000 1.146 327 I CA 0.797 62.059 61.300 -0.063 0.000 1.425 327 I CB 0.533 38.461 38.000 -0.120 0.000 1.383 327 I HN 0.188 nan 8.210 nan 0.000 0.562 328 M N 4.506 124.084 119.600 -0.036 0.000 2.572 328 M HA 0.623 5.100 4.480 -0.004 0.000 0.299 328 M C -0.728 175.551 176.300 -0.035 0.000 1.205 328 M CA -0.747 54.534 55.300 -0.032 0.000 0.876 328 M CB 2.649 35.236 32.600 -0.022 0.000 1.728 328 M HN 0.628 nan 8.290 nan 0.000 0.458 329 A N 1.788 124.592 122.820 -0.027 0.000 2.318 329 A HA 0.662 4.979 4.320 -0.004 0.000 0.317 329 A C -1.340 176.242 177.584 -0.004 0.000 1.159 329 A CA -0.738 51.289 52.037 -0.016 0.000 0.799 329 A CB 0.772 19.771 19.000 -0.001 0.000 1.194 329 A HN 0.762 nan 8.150 nan 0.000 0.479 330 D N 2.419 122.840 120.400 0.035 0.000 2.192 330 D HA 0.479 5.117 4.640 -0.004 0.000 0.246 330 D C -0.530 175.767 176.300 -0.005 0.000 1.042 330 D CA 0.143 54.148 54.000 0.008 0.000 0.847 330 D CB 1.742 42.608 40.800 0.110 0.000 1.186 330 D HN 0.505 nan 8.370 nan 0.000 0.461 331 M N 1.746 121.233 119.600 -0.189 0.000 2.404 331 M HA 0.382 4.859 4.480 -0.004 0.000 0.338 331 M C -1.205 174.854 176.300 -0.403 0.000 1.150 331 M CA -0.562 54.656 55.300 -0.137 0.000 1.016 331 M CB 1.367 33.932 32.600 -0.058 0.000 1.672 331 M HN 0.312 nan 8.290 nan 0.000 0.448 332 Y N -0.524 119.835 120.300 0.097 0.000 2.634 332 Y HA 0.627 5.175 4.550 -0.003 0.000 0.340 332 Y C -0.200 175.745 175.900 0.074 0.000 1.058 332 Y CA -1.107 57.054 58.100 0.102 0.000 1.081 332 Y CB 2.070 40.628 38.460 0.164 0.000 1.295 332 Y HN 0.410 nan 8.280 nan 0.000 0.487 333 T N 2.623 117.321 114.554 0.240 0.000 3.008 333 T HA 0.437 4.784 4.350 -0.004 0.000 0.328 333 T C -0.589 174.206 174.700 0.158 0.000 1.020 333 T CA -0.545 61.646 62.100 0.152 0.000 1.043 333 T CB 0.049 68.972 68.868 0.092 0.000 1.010 333 T HN 0.336 nan 8.240 nan 0.000 0.466 334 L N 2.490 123.811 121.223 0.163 0.000 2.453 334 L HA 0.533 4.871 4.340 -0.004 0.000 0.261 334 L C 0.337 177.281 176.870 0.123 0.000 1.179 334 L CA -0.190 54.749 54.840 0.163 0.000 0.813 334 L CB 0.869 43.060 42.059 0.220 0.000 1.110 334 L HN 0.563 nan 8.230 nan 0.000 0.466 335 T N 2.727 117.339 114.554 0.096 0.000 3.103 335 T HA 0.418 4.766 4.350 -0.004 0.000 0.352 335 T C -0.216 174.505 174.700 0.035 0.000 1.048 335 T CA -0.375 61.765 62.100 0.067 0.000 1.175 335 T CB 0.157 69.056 68.868 0.052 0.000 1.029 335 T HN 0.237 nan 8.240 nan 0.000 0.498 336 I N 2.875 123.474 120.570 0.048 0.000 2.406 336 I HA 0.343 4.511 4.170 -0.004 0.000 0.293 336 I C 0.673 176.796 176.117 0.011 0.000 1.101 336 I CA -0.266 61.036 61.300 0.004 0.000 1.334 336 I CB 0.219 38.266 38.000 0.079 0.000 1.421 336 I HN 0.257 nan 8.210 nan 0.000 0.513 337 R N 6.338 126.831 120.500 -0.013 0.000 2.360 337 R HA 0.425 4.762 4.340 -0.004 0.000 0.318 337 R C -0.865 175.436 176.300 0.001 0.000 0.950 337 R CA -0.474 55.628 56.100 0.004 0.000 0.837 337 R CB 1.281 31.584 30.300 0.005 0.000 1.165 337 R HN 0.691 nan 8.270 nan 0.000 0.458 338 E N 3.493 123.701 120.200 0.013 0.000 2.256 338 E HA 0.450 4.797 4.350 -0.004 0.000 0.268 338 E C -1.246 175.364 176.600 0.017 0.000 0.877 338 E CA -0.953 55.456 56.400 0.016 0.000 0.757 338 E CB 1.748 31.462 29.700 0.023 0.000 1.183 338 E HN 0.763 nan 8.360 nan 0.000 0.418 339 A N 2.781 125.610 122.820 0.015 0.000 2.566 339 A HA 0.414 4.731 4.320 -0.004 0.000 0.245 339 A C 1.206 178.799 177.584 0.015 0.000 1.056 339 A CA 1.011 53.057 52.037 0.014 0.000 0.757 339 A CB -0.593 18.414 19.000 0.012 0.000 0.979 339 A HN 1.292 nan 8.150 nan 0.000 0.508 340 G N 1.156 109.965 108.800 0.015 0.000 2.157 340 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.248 340 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.248 340 G C -0.014 174.896 174.900 0.017 0.000 0.979 340 G CA 0.488 45.597 45.100 0.015 0.000 0.650 340 G HN 0.944 nan 8.290 nan 0.000 0.529 341 Q N -0.473 119.339 119.800 0.019 0.000 2.456 341 Q HA 0.467 4.804 4.340 -0.004 0.000 0.283 341 Q C -0.162 175.854 176.000 0.027 0.000 1.084 341 Q CA -0.910 54.907 55.803 0.022 0.000 0.801 341 Q CB 1.394 30.146 28.738 0.025 0.000 1.434 341 Q HN 0.188 nan 8.270 nan 0.000 0.419 342 K N 1.251 121.669 120.400 0.031 0.000 2.355 342 K HA 0.229 4.546 4.320 -0.004 0.000 0.270 342 K C -0.289 176.339 176.600 0.048 0.000 1.003 342 K CA 0.116 56.427 56.287 0.040 0.000 0.957 342 K CB 0.268 32.796 32.500 0.047 0.000 0.939 342 K HN 0.496 nan 8.250 nan 0.000 0.482 343 T N 3.769 118.354 114.554 0.052 0.000 2.749 343 T HA 0.319 4.666 4.350 -0.004 0.000 0.295 343 T C 0.309 175.055 174.700 0.077 0.000 0.936 343 T CA -0.484 61.648 62.100 0.053 0.000 1.060 343 T CB 0.336 69.228 68.868 0.042 0.000 0.904 343 T HN 0.195 nan 8.240 nan 0.000 0.500 344 I N 2.863 123.485 120.570 0.086 0.000 2.404 344 I HA 0.346 4.513 4.170 -0.004 0.000 0.293 344 I C 0.494 176.676 176.117 0.108 0.000 0.992 344 I CA -0.667 60.706 61.300 0.123 0.000 1.149 344 I CB 1.625 39.705 38.000 0.134 0.000 1.315 344 I HN 0.501 nan 8.210 nan 0.000 0.446 345 S N 4.875 120.635 115.700 0.100 0.000 2.508 345 S HA 0.664 5.131 4.470 -0.004 0.000 0.284 345 S C -0.153 174.503 174.600 0.094 0.000 1.192 345 S CA -0.549 57.696 58.200 0.075 0.000 1.070 345 S CB 1.943 65.162 63.200 0.031 0.000 1.004 345 S HN 0.346 nan 8.310 nan 0.000 0.493 346 V N 5.070 125.044 119.914 0.099 0.000 2.482 346 V HA 0.356 4.473 4.120 -0.004 0.000 0.295 346 V C -2.616 173.530 176.094 0.086 0.000 1.026 346 V CA -2.093 60.266 62.300 0.099 0.000 0.856 346 V CB 1.673 33.565 31.823 0.114 0.000 1.001 346 V HN 0.610 nan 8.190 nan 0.000 0.424 347 P HA 0.258 nan 4.420 nan 0.000 0.276 347 P C -0.828 176.505 177.300 0.055 0.000 1.243 347 P CA 0.062 63.197 63.100 0.058 0.000 0.768 347 P CB 0.844 32.566 31.700 0.036 0.000 0.856 348 V N 5.159 125.125 119.914 0.088 0.000 2.448 348 V HA 0.321 4.439 4.120 -0.004 0.000 0.295 348 V C 0.036 176.192 176.094 0.103 0.000 1.025 348 V CA -0.690 61.647 62.300 0.061 0.000 0.859 348 V CB 2.227 34.090 31.823 0.066 0.000 0.988 348 V HN 0.175 nan 8.190 nan 0.000 0.431 349 V N 4.440 124.376 119.914 0.036 0.000 2.357 349 V HA 0.395 4.513 4.120 -0.004 0.000 0.284 349 V C -0.199 175.956 176.094 0.102 0.000 1.018 349 V CA -0.489 61.854 62.300 0.072 0.000 0.841 349 V CB 1.132 32.974 31.823 0.032 0.000 0.991 349 V HN 0.948 nan 8.190 nan 0.000 0.437 350 H N 4.518 123.646 119.070 0.098 0.000 2.587 350 H HA 0.582 5.136 4.556 -0.004 0.000 0.325 350 H C -1.494 173.928 175.328 0.158 0.000 1.012 350 H CA -0.679 55.443 56.048 0.123 0.000 1.213 350 H CB 1.974 31.951 29.762 0.358 0.000 1.431 350 H HN 0.462 nan 8.280 nan 0.000 0.492 351 V N 5.561 125.426 119.914 -0.082 0.000 2.318 351 V HA 0.188 4.305 4.120 -0.004 0.000 0.271 351 V C 1.174 177.166 176.094 -0.170 0.000 1.030 351 V CA 0.137 62.384 62.300 -0.089 0.000 0.844 351 V CB 1.074 32.970 31.823 0.122 0.000 1.015 351 V HN 1.018 nan 8.190 nan 0.000 0.460 352 G N 3.373 111.986 108.800 -0.313 0.000 3.042 352 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.212 352 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.212 352 G C 0.615 175.554 174.900 0.065 0.000 1.166 352 G CA -0.142 44.890 45.100 -0.113 0.000 0.767 352 G HN 0.705 nan 8.290 nan 0.000 0.546 353 N N -0.861 117.887 118.700 0.080 0.000 2.187 353 N HA 0.106 4.844 4.740 -0.004 0.000 0.212 353 N C -0.268 175.356 175.510 0.191 0.000 1.152 353 N CA -0.641 52.472 53.050 0.106 0.000 0.872 353 N CB 0.491 39.009 38.487 0.051 0.000 1.025 353 N HN 0.257 nan 8.380 nan 0.000 0.514 354 W N 3.829 125.137 121.300 0.014 0.000 2.433 354 W HA 0.381 5.039 4.660 -0.004 0.000 0.331 354 W C -2.512 174.026 176.519 0.032 0.000 1.110 354 W CA -2.937 54.419 57.345 0.018 0.000 1.450 354 W CB -0.090 29.380 29.460 0.015 0.000 1.348 354 W HN 0.031 nan 8.180 nan 0.000 0.415 355 P HA -0.103 nan 4.420 nan 0.000 0.273 355 P C -0.243 177.099 177.300 0.071 0.000 1.252 355 P CA 0.364 63.577 63.100 0.188 0.000 0.809 355 P CB 0.710 32.513 31.700 0.171 0.000 1.017 356 D N 0.199 120.608 120.400 0.015 0.000 2.264 356 D HA 0.045 4.683 4.640 -0.004 0.000 0.249 356 D C 0.363 176.631 176.300 -0.053 0.000 1.070 356 D CA 0.182 54.138 54.000 -0.072 0.000 0.912 356 D CB 0.313 41.063 40.800 -0.082 0.000 1.193 356 D HN 0.300 nan 8.370 nan 0.000 0.427 357 Q N -0.195 119.544 119.800 -0.101 0.000 2.439 357 Q HA -0.193 4.144 4.340 -0.004 0.000 0.247 357 Q C 0.359 176.366 176.000 0.012 0.000 0.899 357 Q CA 1.255 57.022 55.803 -0.061 0.000 1.201 357 Q CB -2.761 25.946 28.738 -0.052 0.000 1.608 357 Q HN 0.737 nan 8.270 nan 0.000 0.563 358 T N -2.969 111.627 114.554 0.070 0.000 2.876 358 T HA 0.858 5.206 4.350 -0.004 0.000 0.277 358 T C -0.117 174.827 174.700 0.406 0.000 0.997 358 T CA -0.314 61.913 62.100 0.212 0.000 0.966 358 T CB 2.423 71.462 68.868 0.284 0.000 1.312 358 T HN 0.569 nan 8.240 nan 0.000 0.598 359 A N 0.857 123.938 122.820 0.436 0.000 2.509 359 A HA 0.606 4.924 4.320 -0.004 0.000 0.282 359 A C -0.102 177.515 177.584 0.055 0.000 1.054 359 A CA -0.748 51.543 52.037 0.423 0.000 0.820 359 A CB 0.626 19.768 19.000 0.237 0.000 1.333 359 A HN 1.611 nan 8.150 nan 0.000 0.409 360 V N 1.666 121.359 119.914 -0.368 0.000 2.924 360 V HA 0.624 4.741 4.120 -0.004 0.000 0.305 360 V C 0.950 176.890 176.094 -0.256 0.000 1.073 360 V CA 0.083 62.103 62.300 -0.466 0.000 1.098 360 V CB 0.748 32.068 31.823 -0.838 0.000 1.000 360 V HN 1.663 nan 8.190 nan 0.000 0.484 361 S N 2.590 118.180 115.700 -0.185 0.000 2.563 361 S HA 0.007 4.474 4.470 -0.004 0.000 0.269 361 S C 1.478 176.006 174.600 -0.121 0.000 1.364 361 S CA 0.190 58.320 58.200 -0.118 0.000 1.010 361 S CB 0.441 63.584 63.200 -0.096 0.000 0.877 361 S HN 1.831 nan 8.310 nan 0.000 0.549 362 S N 1.036 116.689 115.700 -0.079 0.000 2.399 362 S HA -0.167 4.300 4.470 -0.004 0.000 0.231 362 S C 1.516 176.071 174.600 -0.076 0.000 1.022 362 S CA 1.029 59.189 58.200 -0.067 0.000 0.983 362 S CB -0.734 62.438 63.200 -0.048 0.000 0.803 362 S HN 0.782 nan 8.310 nan 0.000 0.480 363 E N 1.838 121.991 120.200 -0.078 0.000 2.021 363 E HA -0.110 4.238 4.350 -0.004 0.000 0.200 363 E C 2.439 178.985 176.600 -0.091 0.000 1.015 363 E CA 1.400 57.755 56.400 -0.074 0.000 0.824 363 E CB -1.230 28.429 29.700 -0.069 0.000 0.762 363 E HN 0.492 nan 8.360 nan 0.000 0.454 364 V N 1.916 121.755 119.914 -0.125 0.000 2.252 364 V HA -0.289 3.829 4.120 -0.004 0.000 0.249 364 V C 2.544 178.541 176.094 -0.162 0.000 1.056 364 V CA 2.506 64.711 62.300 -0.158 0.000 1.022 364 V CB -1.349 30.334 31.823 -0.233 0.000 0.641 364 V HN 0.297 nan 8.190 nan 0.000 0.445 365 T N -0.192 114.250 114.554 -0.188 0.000 2.653 365 T HA -0.344 4.004 4.350 -0.004 0.000 0.268 365 T C 1.919 176.579 174.700 -0.066 0.000 1.035 365 T CA 2.269 64.284 62.100 -0.142 0.000 1.154 365 T CB -0.314 68.492 68.868 -0.104 0.000 0.862 365 T HN 0.543 nan 8.240 nan 0.000 0.441 366 K N 1.157 121.522 120.400 -0.058 0.000 2.026 366 K HA -0.020 4.297 4.320 -0.004 0.000 0.208 366 K C 2.528 179.108 176.600 -0.033 0.000 1.048 366 K CA 1.295 57.561 56.287 -0.035 0.000 0.929 366 K CB -0.412 32.067 32.500 -0.036 0.000 0.713 366 K HN 0.276 nan 8.250 nan 0.000 0.439 367 A N 1.088 123.880 122.820 -0.046 0.000 1.933 367 A HA -0.139 4.179 4.320 -0.004 0.000 0.218 367 A C 2.046 179.610 177.584 -0.033 0.000 1.175 367 A CA 1.393 53.406 52.037 -0.040 0.000 0.628 367 A CB -0.595 18.375 19.000 -0.050 0.000 0.814 367 A HN 0.414 nan 8.150 nan 0.000 0.444 368 L N -0.297 120.901 121.223 -0.041 0.000 2.027 368 L HA 0.007 4.344 4.340 -0.004 0.000 0.206 368 L C 2.677 179.548 176.870 0.003 0.000 1.074 368 L CA 2.205 57.032 54.840 -0.022 0.000 0.745 368 L CB -0.880 41.160 42.059 -0.031 0.000 0.898 368 L HN 0.315 nan 8.230 nan 0.000 0.433 369 A N -1.438 121.385 122.820 0.005 0.000 1.940 369 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 369 A C 2.363 179.953 177.584 0.010 0.000 1.176 369 A CA 2.000 54.047 52.037 0.017 0.000 0.631 369 A CB -0.904 18.106 19.000 0.018 0.000 0.814 369 A HN 0.548 nan 8.150 nan 0.000 0.446 370 S N -0.732 114.969 115.700 0.001 0.000 2.402 370 S HA -0.085 4.383 4.470 -0.004 0.000 0.229 370 S C 1.783 176.384 174.600 0.001 0.000 1.021 370 S CA 1.247 59.447 58.200 -0.000 0.000 0.974 370 S CB -0.283 62.913 63.200 -0.007 0.000 0.800 370 S HN 0.501 nan 8.310 nan 0.000 0.484 371 L N 1.781 123.004 121.223 -0.000 0.000 2.072 371 L HA 0.076 4.413 4.340 -0.004 0.000 0.205 371 L C 2.100 178.974 176.870 0.007 0.000 1.079 371 L CA 1.431 56.271 54.840 0.001 0.000 0.752 371 L CB -0.692 41.366 42.059 -0.002 0.000 0.906 371 L HN 0.102 nan 8.230 nan 0.000 0.436 372 V N -0.087 119.834 119.914 0.012 0.000 2.295 372 V HA -0.270 3.848 4.120 -0.004 0.000 0.246 372 V C 2.322 178.426 176.094 0.017 0.000 1.049 372 V CA 1.965 64.274 62.300 0.016 0.000 1.024 372 V CB -0.799 31.037 31.823 0.021 0.000 0.648 372 V HN 0.439 nan 8.190 nan 0.000 0.447 373 D N -0.234 120.175 120.400 0.016 0.000 2.123 373 D HA -0.198 4.439 4.640 -0.004 0.000 0.196 373 D C 2.313 178.621 176.300 0.015 0.000 0.992 373 D CA 1.384 55.394 54.000 0.017 0.000 0.833 373 D CB -0.144 40.665 40.800 0.015 0.000 0.954 373 D HN 0.529 nan 8.370 nan 0.000 0.455 374 Q N -0.361 119.445 119.800 0.010 0.000 2.369 374 Q HA -0.039 4.299 4.340 -0.004 0.000 0.206 374 Q C 1.898 177.903 176.000 0.008 0.000 0.963 374 Q CA 0.905 56.712 55.803 0.007 0.000 0.894 374 Q CB 0.214 28.953 28.738 0.002 0.000 0.965 374 Q HN 0.204 nan 8.270 nan 0.000 0.475 375 T N 0.132 114.693 114.554 0.010 0.000 2.852 375 T HA -0.004 4.344 4.350 -0.004 0.000 0.256 375 T C 1.916 176.626 174.700 0.018 0.000 1.038 375 T CA 0.959 63.066 62.100 0.011 0.000 1.141 375 T CB -0.182 68.694 68.868 0.013 0.000 0.869 375 T HN 0.328 nan 8.240 nan 0.000 0.439 376 A N 1.404 124.239 122.820 0.025 0.000 1.969 376 A HA -0.065 4.253 4.320 -0.004 0.000 0.218 376 A C 2.179 179.787 177.584 0.040 0.000 1.169 376 A CA 1.724 53.784 52.037 0.039 0.000 0.635 376 A CB -0.513 18.511 19.000 0.040 0.000 0.810 376 A HN 0.425 nan 8.150 nan 0.000 0.445 377 E N -0.243 119.974 120.200 0.028 0.000 2.077 377 E HA -0.108 4.239 4.350 -0.004 0.000 0.193 377 E C 2.010 178.622 176.600 0.020 0.000 0.989 377 E CA 1.942 58.358 56.400 0.026 0.000 0.800 377 E CB -0.484 29.227 29.700 0.018 0.000 0.746 377 E HN 0.502 nan 8.360 nan 0.000 0.452 378 T N 0.631 115.191 114.554 0.009 0.000 2.777 378 T HA -0.088 4.260 4.350 -0.004 0.000 0.266 378 T C 1.702 176.391 174.700 -0.017 0.000 1.040 378 T CA 1.105 63.203 62.100 -0.004 0.000 1.141 378 T CB -0.089 68.774 68.868 -0.009 0.000 0.868 378 T HN -0.013 nan 8.240 nan 0.000 0.444 379 K N 1.201 121.594 120.400 -0.012 0.000 2.062 379 K HA 0.055 4.373 4.320 -0.004 0.000 0.205 379 K C 2.440 179.033 176.600 -0.011 0.000 1.051 379 K CA 0.944 57.203 56.287 -0.046 0.000 0.941 379 K CB -0.304 32.193 32.500 -0.005 0.000 0.719 379 K HN 0.235 nan 8.250 nan 0.000 0.440 380 R N 0.932 121.483 120.500 0.086 0.000 2.152 380 R HA -0.151 4.186 4.340 -0.004 0.000 0.232 380 R C 1.817 178.185 176.300 0.114 0.000 1.117 380 R CA 1.758 57.955 56.100 0.163 0.000 0.981 380 R CB -0.185 30.184 30.300 0.115 0.000 0.870 380 R HN 0.134 nan 8.270 nan 0.000 0.451 381 N N 0.182 118.909 118.700 0.046 0.000 2.142 381 N HA -0.187 4.550 4.740 -0.004 0.000 0.186 381 N C 1.870 177.389 175.510 0.014 0.000 1.023 381 N CA 1.469 54.536 53.050 0.029 0.000 0.852 381 N CB -0.136 38.357 38.487 0.009 0.000 0.998 381 N HN 0.139 nan 8.380 nan 0.000 0.424 382 M N -0.465 119.109 119.600 -0.043 0.000 2.149 382 M HA -0.184 4.293 4.480 -0.004 0.000 0.261 382 M C 1.110 177.364 176.300 -0.077 0.000 1.064 382 M CA 1.581 56.820 55.300 -0.102 0.000 1.102 382 M CB -0.747 31.728 32.600 -0.208 0.000 1.369 382 M HN 0.359 nan 8.290 nan 0.000 0.408 383 Y N 0.712 121.019 120.300 0.012 0.000 2.200 383 Y HA -0.191 4.357 4.550 -0.005 0.000 0.290 383 Y C 2.372 178.278 175.900 0.010 0.000 1.137 383 Y CA 1.336 59.443 58.100 0.012 0.000 1.163 383 Y CB -0.074 38.393 38.460 0.013 0.000 0.988 383 Y HN 0.367 nan 8.280 nan 0.000 0.518 384 E N -0.639 119.662 120.200 0.168 0.000 2.072 384 E HA -0.218 4.129 4.350 -0.004 0.000 0.191 384 E C 2.311 178.951 176.600 0.067 0.000 0.985 384 E CA 1.247 57.704 56.400 0.096 0.000 0.801 384 E CB -0.263 29.478 29.700 0.067 0.000 0.750 384 E HN 0.223 nan 8.360 nan 0.000 0.452 385 S N 0.799 116.530 115.700 0.052 0.000 2.383 385 S HA -0.149 4.318 4.470 -0.004 0.000 0.229 385 S C 1.677 176.299 174.600 0.037 0.000 1.030 385 S CA 1.187 59.405 58.200 0.031 0.000 1.002 385 S CB -0.003 63.205 63.200 0.012 0.000 0.829 385 S HN 0.101 nan 8.310 nan 0.000 0.467 386 K N 0.038 120.471 120.400 0.056 0.000 2.444 386 K HA 0.176 4.494 4.320 -0.004 0.000 0.193 386 K C 1.109 177.750 176.600 0.068 0.000 1.024 386 K CA 0.496 56.820 56.287 0.061 0.000 1.077 386 K CB -0.099 32.448 32.500 0.078 0.000 0.833 386 K HN 0.514 nan 8.250 nan 0.000 0.517 387 G N 2.701 111.540 108.800 0.066 0.000 2.176 387 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.252 387 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.252 387 G C 0.147 175.076 174.900 0.050 0.000 1.024 387 G CA 0.524 45.654 45.100 0.050 0.000 0.755 387 G HN 0.414 nan 8.290 nan 0.000 0.507 388 S N -0.512 115.232 115.700 0.073 0.000 2.573 388 S HA 0.501 4.968 4.470 -0.004 0.000 0.277 388 S C 1.500 176.098 174.600 -0.004 0.000 1.346 388 S CA 0.684 58.904 58.200 0.035 0.000 1.034 388 S CB 1.625 64.836 63.200 0.018 0.000 0.879 388 S HN 1.633 nan 8.310 nan 0.000 0.528 389 S N 0.684 116.369 115.700 -0.025 0.000 2.671 389 S HA 0.286 4.753 4.470 -0.004 0.000 0.220 389 S C 1.307 175.878 174.600 -0.049 0.000 0.951 389 S CA -0.104 58.080 58.200 -0.027 0.000 0.932 389 S CB -0.438 62.750 63.200 -0.021 0.000 0.777 389 S HN 1.017 nan 8.310 nan 0.000 0.508 390 A N 1.088 123.857 122.820 -0.085 0.000 2.169 390 A HA 0.308 4.625 4.320 -0.004 0.000 0.212 390 A C 1.828 179.369 177.584 -0.072 0.000 1.153 390 A CA 0.605 52.576 52.037 -0.109 0.000 0.756 390 A CB -0.478 18.391 19.000 -0.219 0.000 0.813 390 A HN 0.497 nan 8.150 nan 0.000 0.471 391 V N -0.986 118.902 119.914 -0.043 0.000 3.380 391 V HA 0.023 4.140 4.120 -0.004 0.000 0.268 391 V C 2.095 178.181 176.094 -0.013 0.000 1.168 391 V CA 1.365 63.657 62.300 -0.014 0.000 1.156 391 V CB -0.657 31.173 31.823 0.012 0.000 0.785 391 V HN 0.540 nan 8.190 nan 0.000 0.487 392 A N -0.863 121.944 122.820 -0.022 0.000 2.390 392 A HA 0.236 4.554 4.320 -0.004 0.000 0.232 392 A C 0.513 178.080 177.584 -0.028 0.000 1.233 392 A CA 0.027 52.052 52.037 -0.020 0.000 0.907 392 A CB 0.123 19.113 19.000 -0.017 0.000 0.967 392 A HN 0.401 nan 8.150 nan 0.000 0.512 393 D N -0.241 120.138 120.400 -0.035 0.000 2.492 393 D HA 0.242 4.879 4.640 -0.004 0.000 0.248 393 D C -0.507 175.765 176.300 -0.046 0.000 1.101 393 D CA -0.339 53.635 54.000 -0.044 0.000 0.840 393 D CB 1.226 41.998 40.800 -0.046 0.000 1.209 393 D HN 0.031 nan 8.370 nan 0.000 0.524 394 D N 1.356 121.720 120.400 -0.060 0.000 2.371 394 D HA -0.089 4.549 4.640 -0.004 0.000 0.221 394 D C 1.297 177.545 176.300 -0.088 0.000 0.986 394 D CA 0.528 54.490 54.000 -0.062 0.000 0.899 394 D CB 0.362 41.121 40.800 -0.070 0.000 0.902 394 D HN 0.385 nan 8.370 nan 0.000 0.530 395 S N -0.900 114.733 115.700 -0.113 0.000 2.556 395 S HA 0.155 4.623 4.470 -0.004 0.000 0.216 395 S C 0.703 175.341 174.600 0.064 0.000 0.970 395 S CA -0.341 57.772 58.200 -0.145 0.000 0.912 395 S CB 0.718 63.745 63.200 -0.289 0.000 0.790 395 S HN -0.013 nan 8.310 nan 0.000 0.504 396 K N 0.364 120.776 120.400 0.020 0.000 2.352 396 K HA 0.634 4.952 4.320 -0.004 0.000 0.240 396 K C -0.341 176.262 176.600 0.004 0.000 1.017 396 K CA -1.103 55.193 56.287 0.015 0.000 0.851 396 K CB 1.181 33.658 32.500 -0.039 0.000 1.261 396 K HN 0.026 nan 8.250 nan 0.000 0.451 397 L N -0.043 121.170 121.223 -0.016 0.000 4.291 397 L HA -0.278 4.060 4.340 -0.004 0.000 0.413 397 L C -0.443 176.450 176.870 0.038 0.000 1.162 397 L CA 0.563 55.406 54.840 0.005 0.000 0.961 397 L CB -1.334 40.726 42.059 0.002 0.000 2.095 397 L HN 0.542 nan 8.230 nan 0.000 0.838 398 R N 0.727 121.256 120.500 0.049 0.000 2.221 398 R HA 0.378 4.715 4.340 -0.004 0.000 0.327 398 R C -2.195 174.129 176.300 0.041 0.000 1.033 398 R CA -1.836 54.299 56.100 0.059 0.000 0.887 398 R CB 0.600 30.960 30.300 0.101 0.000 1.057 398 R HN -0.171 nan 8.270 nan 0.000 0.455 399 P HA -0.077 nan 4.420 nan 0.000 0.262 399 P C -0.627 176.680 177.300 0.012 0.000 1.182 399 P CA 0.244 63.359 63.100 0.025 0.000 0.761 399 P CB 0.534 32.250 31.700 0.027 0.000 0.795 400 V N 6.124 126.037 119.914 -0.003 0.000 2.394 400 V HA 0.378 4.495 4.120 -0.004 0.000 0.282 400 V C 0.444 176.530 176.094 -0.013 0.000 1.031 400 V CA -0.165 62.128 62.300 -0.011 0.000 0.881 400 V CB 0.944 32.749 31.823 -0.029 0.000 0.982 400 V HN 0.336 nan 8.190 nan 0.000 0.451 401 I N 4.888 125.459 120.570 0.001 0.000 2.608 401 I HA 0.714 4.881 4.170 -0.004 0.000 0.295 401 I C -0.662 175.476 176.117 0.036 0.000 1.049 401 I CA -0.375 60.911 61.300 -0.024 0.000 1.063 401 I CB 2.234 40.229 38.000 -0.009 0.000 1.248 401 I HN 0.960 nan 8.210 nan 0.000 0.424 402 H N 1.994 121.033 119.070 -0.051 0.000 3.112 402 H HA 0.680 5.234 4.556 -0.004 0.000 0.347 402 H C -1.007 174.293 175.328 -0.046 0.000 1.188 402 H CA -0.599 55.415 56.048 -0.056 0.000 1.240 402 H CB 0.962 30.674 29.762 -0.083 0.000 1.920 402 H HN 0.482 nan 8.280 nan 0.000 0.535 403 S N 2.923 118.713 115.700 0.151 0.000 3.641 403 S HA 0.312 4.779 4.470 -0.004 0.000 0.180 403 S C 1.307 176.106 174.600 0.332 0.000 0.854 403 S CA -0.043 58.218 58.200 0.101 0.000 1.343 403 S CB 0.526 63.681 63.200 -0.075 0.000 0.685 403 S HN 0.720 nan 8.310 nan 0.000 0.724 404 R N 0.258 120.875 120.500 0.195 0.000 2.107 404 R HA 0.460 4.797 4.340 -0.004 0.000 0.195 404 R C 2.218 178.673 176.300 0.259 0.000 1.214 404 R CA 0.765 57.016 56.100 0.250 0.000 1.129 404 R CB -0.518 29.847 30.300 0.107 0.000 1.045 404 R HN 0.545 nan 8.270 nan 0.000 0.489 405 A N -0.222 122.709 122.820 0.185 0.000 2.044 405 A HA 0.256 4.574 4.320 -0.004 0.000 0.213 405 A C 1.181 178.823 177.584 0.097 0.000 1.169 405 A CA 0.838 53.003 52.037 0.214 0.000 0.724 405 A CB 0.047 19.015 19.000 -0.053 0.000 0.840 405 A HN 0.628 nan 8.150 nan 0.000 0.463 406 G N -1.046 107.785 108.800 0.051 0.000 2.182 406 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.248 406 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.248 406 G C 0.680 175.578 174.900 -0.003 0.000 1.042 406 G CA 0.817 45.937 45.100 0.032 0.000 0.775 406 G HN 1.631 nan 8.290 nan 0.000 0.501 407 V N -4.719 115.172 119.914 -0.039 0.000 3.408 407 V HA 0.643 4.760 4.120 -0.004 0.000 0.263 407 V C 1.848 177.905 176.094 -0.062 0.000 1.503 407 V CA 1.432 63.706 62.300 -0.044 0.000 1.046 407 V CB -0.164 31.627 31.823 -0.053 0.000 0.851 407 V HN 0.899 nan 8.190 nan 0.000 0.435 408 G N 0.901 109.639 108.800 -0.103 0.000 2.680 408 G HA2 0.089 4.047 3.960 -0.004 0.000 0.224 408 G HA3 0.089 4.047 3.960 -0.004 0.000 0.224 408 G C 1.448 176.256 174.900 -0.154 0.000 1.454 408 G CA 0.417 45.446 45.100 -0.118 0.000 0.900 408 G HN 0.314 nan 8.290 nan 0.000 0.570 409 R N 0.017 120.321 120.500 -0.327 0.000 2.152 409 R HA -0.010 4.328 4.340 -0.004 0.000 0.232 409 R C 2.712 178.836 176.300 -0.293 0.000 1.117 409 R CA 1.572 57.306 56.100 -0.611 0.000 0.981 409 R CB -0.421 29.159 30.300 -1.199 0.000 0.870 409 R HN 0.293 nan 8.270 nan 0.000 0.451 410 T N 0.649 115.104 114.554 -0.166 0.000 2.777 410 T HA -0.080 4.267 4.350 -0.004 0.000 0.266 410 T C 1.928 176.626 174.700 -0.003 0.000 1.040 410 T CA 1.297 63.363 62.100 -0.057 0.000 1.141 410 T CB -0.136 68.715 68.868 -0.027 0.000 0.868 410 T HN 0.369 nan 8.240 nan 0.000 0.444 411 A N 1.272 124.088 122.820 -0.007 0.000 1.858 411 A HA -0.171 4.147 4.320 -0.004 0.000 0.216 411 A C 2.271 179.890 177.584 0.059 0.000 1.190 411 A CA 1.882 53.933 52.037 0.023 0.000 0.617 411 A CB -0.848 18.160 19.000 0.013 0.000 0.827 411 A HN 0.535 nan 8.150 nan 0.000 0.443 412 Q N -0.931 118.923 119.800 0.090 0.000 2.112 412 Q HA -0.222 4.115 4.340 -0.004 0.000 0.206 412 Q C 2.003 178.103 176.000 0.167 0.000 0.987 412 Q CA 1.918 57.815 55.803 0.157 0.000 0.858 412 Q CB -0.258 28.651 28.738 0.284 0.000 0.905 412 Q HN 0.576 nan 8.270 nan 0.000 0.420 413 L N 0.403 121.742 121.223 0.194 0.000 2.027 413 L HA -0.122 4.216 4.340 -0.004 0.000 0.206 413 L C 2.016 178.941 176.870 0.092 0.000 1.074 413 L CA 1.582 56.520 54.840 0.162 0.000 0.745 413 L CB -0.431 41.736 42.059 0.180 0.000 0.898 413 L HN 0.304 nan 8.230 nan 0.000 0.433 414 I N -0.184 120.430 120.570 0.072 0.000 2.208 414 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 414 I C 2.477 178.624 176.117 0.050 0.000 1.097 414 I CA 1.337 62.669 61.300 0.053 0.000 1.363 414 I CB -1.182 36.844 38.000 0.043 0.000 1.051 414 I HN 0.450 nan 8.210 nan 0.000 0.413 415 G N 0.432 109.266 108.800 0.055 0.000 2.432 415 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.219 415 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.219 415 G C 1.825 176.753 174.900 0.046 0.000 1.135 415 G CA 0.826 45.956 45.100 0.050 0.000 0.767 415 G HN 0.503 nan 8.290 nan 0.000 0.550 416 A N 0.369 123.220 122.820 0.051 0.000 1.929 416 A HA 0.206 4.524 4.320 -0.004 0.000 0.216 416 A C 2.414 180.017 177.584 0.032 0.000 1.176 416 A CA 1.353 53.413 52.037 0.038 0.000 0.628 416 A CB -0.265 18.759 19.000 0.040 0.000 0.816 416 A HN 0.360 nan 8.150 nan 0.000 0.444 417 M N -1.238 118.384 119.600 0.037 0.000 2.159 417 M HA -0.170 4.307 4.480 -0.004 0.000 0.263 417 M C 2.441 178.758 176.300 0.028 0.000 1.063 417 M CA 1.369 56.688 55.300 0.031 0.000 1.110 417 M CB -0.617 32.004 32.600 0.034 0.000 1.374 417 M HN 0.648 nan 8.290 nan 0.000 0.411 418 C N 1.025 120.344 119.300 0.031 0.000 2.413 418 C HA -0.185 4.272 4.460 -0.004 0.000 0.276 418 C C 2.695 177.701 174.990 0.025 0.000 1.236 418 C CA 1.166 60.201 59.018 0.029 0.000 1.735 418 C CB -0.658 27.101 27.740 0.032 0.000 2.031 418 C HN 0.538 nan 8.230 nan 0.000 0.474 419 M N 0.261 119.876 119.600 0.025 0.000 2.492 419 M HA -0.036 4.441 4.480 -0.004 0.000 0.262 419 M C 1.508 177.817 176.300 0.017 0.000 1.090 419 M CA 1.029 56.342 55.300 0.022 0.000 1.110 419 M CB -0.619 31.994 32.600 0.022 0.000 1.407 419 M HN 0.414 nan 8.290 nan 0.000 0.470 420 N N 0.754 119.464 118.700 0.016 0.000 2.521 420 N HA -0.052 4.685 4.740 -0.004 0.000 0.188 420 N C -0.197 175.321 175.510 0.013 0.000 1.146 420 N CA 0.405 53.462 53.050 0.012 0.000 0.893 420 N CB 0.172 38.667 38.487 0.013 0.000 0.975 420 N HN 0.122 nan 8.380 nan 0.000 0.451 421 D N -1.135 119.274 120.400 0.015 0.000 2.210 421 D HA 0.088 4.725 4.640 -0.004 0.000 0.249 421 D C 0.618 176.926 176.300 0.014 0.000 1.078 421 D CA -0.103 53.906 54.000 0.015 0.000 0.875 421 D CB 1.336 42.146 40.800 0.017 0.000 1.175 421 D HN 0.207 nan 8.370 nan 0.000 0.440 422 S N 3.091 118.798 115.700 0.012 0.000 2.593 422 S HA 0.046 4.514 4.470 -0.004 0.000 0.217 422 S C 1.274 175.880 174.600 0.011 0.000 0.966 422 S CA 0.070 58.276 58.200 0.011 0.000 0.914 422 S CB 0.124 63.329 63.200 0.009 0.000 0.776 422 S HN 0.469 nan 8.310 nan 0.000 0.523 423 R N 1.176 121.683 120.500 0.012 0.000 2.290 423 R HA 0.265 4.602 4.340 -0.004 0.000 0.197 423 R C 0.015 176.322 176.300 0.012 0.000 0.913 423 R CA 0.149 56.256 56.100 0.011 0.000 1.040 423 R CB -0.064 30.242 30.300 0.011 0.000 0.992 423 R HN 0.321 nan 8.270 nan 0.000 0.500 424 N N 1.775 120.484 118.700 0.015 0.000 2.994 424 N HA 0.022 4.759 4.740 -0.004 0.000 0.306 424 N C -0.697 174.824 175.510 0.018 0.000 1.348 424 N CA 0.089 53.149 53.050 0.016 0.000 1.109 424 N CB 0.937 39.435 38.487 0.019 0.000 1.415 424 N HN 0.113 nan 8.380 nan 0.000 0.529 425 S N 0.198 115.907 115.700 0.016 0.000 2.545 425 S HA 0.215 4.682 4.470 -0.004 0.000 0.275 425 S C 0.807 175.418 174.600 0.018 0.000 1.299 425 S CA -0.347 57.864 58.200 0.017 0.000 1.048 425 S CB 2.063 65.272 63.200 0.015 0.000 0.938 425 S HN 0.241 nan 8.310 nan 0.000 0.496 426 Q N -1.396 118.417 119.800 0.022 0.000 2.340 426 Q HA -0.177 4.160 4.340 -0.004 0.000 0.174 426 Q C -0.283 175.728 176.000 0.020 0.000 0.585 426 Q CA 0.815 56.630 55.803 0.020 0.000 1.358 426 Q CB -1.703 27.044 28.738 0.014 0.000 1.286 426 Q HN 0.836 nan 8.270 nan 0.000 0.940 427 L N 2.805 124.041 121.223 0.021 0.000 2.477 427 L HA 0.246 4.584 4.340 -0.004 0.000 0.272 427 L C 0.792 177.678 176.870 0.027 0.000 1.157 427 L CA 0.684 55.536 54.840 0.021 0.000 0.889 427 L CB 0.708 42.780 42.059 0.022 0.000 1.158 427 L HN 0.270 nan 8.230 nan 0.000 0.473 428 S N 3.359 119.072 115.700 0.023 0.000 2.655 428 S HA 0.285 4.753 4.470 -0.004 0.000 0.265 428 S C 1.225 175.844 174.600 0.031 0.000 1.240 428 S CA -0.449 57.767 58.200 0.026 0.000 0.986 428 S CB 1.239 64.447 63.200 0.012 0.000 0.985 428 S HN 0.431 nan 8.310 nan 0.000 0.562 429 V N 0.996 120.933 119.914 0.039 0.000 2.427 429 V HA -0.130 3.987 4.120 -0.004 0.000 0.248 429 V C 2.762 178.874 176.094 0.030 0.000 1.051 429 V CA 2.231 64.556 62.300 0.042 0.000 1.048 429 V CB -1.195 30.660 31.823 0.054 0.000 0.666 429 V HN 1.025 nan 8.190 nan 0.000 0.456 430 E N 0.008 120.221 120.200 0.021 0.000 2.085 430 E HA -0.264 4.083 4.350 -0.004 0.000 0.194 430 E C 1.854 178.464 176.600 0.017 0.000 0.994 430 E CA 1.605 58.014 56.400 0.015 0.000 0.801 430 E CB -0.043 29.661 29.700 0.007 0.000 0.743 430 E HN 0.624 nan 8.360 nan 0.000 0.453 431 D N 0.051 120.461 120.400 0.017 0.000 2.097 431 D HA -0.158 4.480 4.640 -0.004 0.000 0.197 431 D C 2.085 178.398 176.300 0.021 0.000 0.984 431 D CA 0.989 54.999 54.000 0.017 0.000 0.826 431 D CB -0.183 40.627 40.800 0.016 0.000 0.973 431 D HN 0.295 nan 8.370 nan 0.000 0.460 432 M N 0.465 120.080 119.600 0.026 0.000 2.065 432 M HA -0.181 4.297 4.480 -0.004 0.000 0.259 432 M C 2.441 178.759 176.300 0.029 0.000 1.071 432 M CA 1.306 56.624 55.300 0.029 0.000 1.109 432 M CB -0.218 32.402 32.600 0.034 0.000 1.313 432 M HN -0.109 nan 8.290 nan 0.000 0.408 433 V N 0.131 120.062 119.914 0.029 0.000 2.295 433 V HA -0.265 3.852 4.120 -0.004 0.000 0.246 433 V C 2.508 178.618 176.094 0.026 0.000 1.049 433 V CA 2.104 64.421 62.300 0.028 0.000 1.024 433 V CB -1.270 30.570 31.823 0.027 0.000 0.648 433 V HN 0.652 nan 8.190 nan 0.000 0.447 434 S N 0.428 116.142 115.700 0.023 0.000 2.359 434 S HA -0.352 4.115 4.470 -0.004 0.000 0.224 434 S C 1.947 176.562 174.600 0.024 0.000 1.035 434 S CA 1.958 60.172 58.200 0.022 0.000 1.018 434 S CB -0.712 62.498 63.200 0.017 0.000 0.876 434 S HN 0.697 nan 8.310 nan 0.000 0.448 435 Q N 0.368 120.181 119.800 0.023 0.000 2.181 435 Q HA -0.012 4.325 4.340 -0.004 0.000 0.205 435 Q C 2.393 178.412 176.000 0.031 0.000 0.980 435 Q CA 1.570 57.387 55.803 0.024 0.000 0.862 435 Q CB -0.376 28.376 28.738 0.023 0.000 0.905 435 Q HN 0.636 nan 8.270 nan 0.000 0.429 436 M N -0.148 119.472 119.600 0.033 0.000 2.132 436 M HA -0.144 4.333 4.480 -0.004 0.000 0.263 436 M C 2.096 178.422 176.300 0.043 0.000 1.065 436 M CA 1.474 56.796 55.300 0.037 0.000 1.122 436 M CB -0.114 32.506 32.600 0.034 0.000 1.365 436 M HN 0.112 nan 8.290 nan 0.000 0.411 437 R N -0.489 120.036 120.500 0.042 0.000 2.092 437 R HA -0.050 4.287 4.340 -0.004 0.000 0.231 437 R C 1.930 178.269 176.300 0.064 0.000 1.119 437 R CA 1.086 57.218 56.100 0.053 0.000 0.970 437 R CB -0.370 29.957 30.300 0.045 0.000 0.864 437 R HN 0.242 nan 8.270 nan 0.000 0.440 438 V N 1.035 120.975 119.914 0.043 0.000 3.217 438 V HA -0.112 4.005 4.120 -0.004 0.000 0.264 438 V C 1.563 177.672 176.094 0.024 0.000 1.135 438 V CA 1.366 63.683 62.300 0.028 0.000 1.142 438 V CB -0.271 31.560 31.823 0.014 0.000 0.754 438 V HN 0.341 nan 8.190 nan 0.000 0.484 439 Q N -0.810 119.015 119.800 0.041 0.000 2.247 439 Q HA 0.233 4.570 4.340 -0.004 0.000 0.211 439 Q C 1.917 177.956 176.000 0.065 0.000 0.861 439 Q CA 0.053 55.884 55.803 0.046 0.000 0.949 439 Q CB 0.796 29.565 28.738 0.050 0.000 1.115 439 Q HN 0.601 nan 8.270 nan 0.000 0.507 440 R N 0.387 120.938 120.500 0.086 0.000 4.528 440 R HA 0.064 4.402 4.340 -0.004 0.000 0.121 440 R C -1.000 175.418 176.300 0.195 0.000 0.727 440 R CA 0.994 57.160 56.100 0.110 0.000 0.977 440 R CB 0.786 31.128 30.300 0.070 0.000 1.506 440 R HN 0.259 nan 8.270 nan 0.000 0.428 441 N N -2.127 116.668 118.700 0.158 0.000 3.452 441 N HA 0.115 4.852 4.740 -0.004 0.000 0.231 441 N C -0.269 175.298 175.510 0.095 0.000 1.264 441 N CA -0.212 52.951 53.050 0.187 0.000 0.928 441 N CB 0.720 39.242 38.487 0.057 0.000 1.547 441 N HN 0.151 nan 8.380 nan 0.000 0.509 442 G N 0.038 108.895 108.800 0.095 0.000 3.079 442 G HA2 0.036 3.993 3.960 -0.004 0.000 0.205 442 G HA3 0.036 3.993 3.960 -0.004 0.000 0.205 442 G C 0.208 175.117 174.900 0.014 0.000 1.203 442 G CA 0.344 45.475 45.100 0.052 0.000 0.929 442 G HN 0.600 nan 8.290 nan 0.000 0.498 443 I N -0.192 120.377 120.570 -0.001 0.000 4.035 443 I HA 0.193 4.360 4.170 -0.004 0.000 0.321 443 I C 0.898 177.002 176.117 -0.021 0.000 1.289 443 I CA -0.085 61.200 61.300 -0.026 0.000 1.236 443 I CB -0.443 37.524 38.000 -0.055 0.000 1.076 443 I HN 0.121 nan 8.210 nan 0.000 0.418 444 M N 1.843 121.441 119.600 -0.003 0.000 2.243 444 M HA -0.059 4.418 4.480 -0.004 0.000 0.365 444 M C 0.826 177.127 176.300 0.001 0.000 1.327 444 M CA 0.727 56.028 55.300 0.001 0.000 0.918 444 M CB -0.499 32.112 32.600 0.018 0.000 1.894 444 M HN 0.008 nan 8.290 nan 0.000 0.473 445 V N 2.879 122.792 119.914 -0.003 0.000 6.177 445 V HA -0.266 3.852 4.120 -0.004 0.000 0.277 445 V C 1.429 177.520 176.094 -0.006 0.000 0.580 445 V CA 1.131 63.435 62.300 0.006 0.000 0.697 445 V CB -1.967 29.869 31.823 0.021 0.000 0.575 445 V HN 1.040 nan 8.190 nan 0.000 0.569 446 Q N 1.653 121.437 119.800 -0.027 0.000 1.921 446 Q HA -0.155 4.183 4.340 -0.004 0.000 0.208 446 Q C 1.403 177.388 176.000 -0.025 0.000 0.994 446 Q CA 1.568 57.347 55.803 -0.041 0.000 0.857 446 Q CB 0.236 28.930 28.738 -0.075 0.000 0.925 446 Q HN 0.749 nan 8.270 nan 0.000 0.421 447 K N 1.277 121.666 120.400 -0.019 0.000 2.149 447 K HA 0.001 4.318 4.320 -0.004 0.000 0.245 447 K C 0.746 177.354 176.600 0.014 0.000 1.024 447 K CA 0.089 56.374 56.287 -0.003 0.000 0.899 447 K CB 0.281 32.786 32.500 0.008 0.000 1.038 447 K HN 0.248 nan 8.250 nan 0.000 0.496 448 D N 1.241 121.651 120.400 0.017 0.000 2.240 448 D HA -0.059 4.578 4.640 -0.004 0.000 0.206 448 D C 1.226 177.546 176.300 0.034 0.000 0.963 448 D CA 0.863 54.877 54.000 0.023 0.000 0.863 448 D CB 0.160 40.971 40.800 0.018 0.000 0.973 448 D HN 0.462 nan 8.370 nan 0.000 0.501 449 E N 0.713 120.937 120.200 0.039 0.000 2.333 449 E HA -0.124 4.224 4.350 -0.004 0.000 0.198 449 E C 1.816 178.457 176.600 0.068 0.000 1.007 449 E CA 0.730 57.159 56.400 0.049 0.000 0.845 449 E CB -0.071 29.662 29.700 0.055 0.000 0.766 449 E HN 0.412 nan 8.360 nan 0.000 0.507 450 Q N -0.543 119.302 119.800 0.075 0.000 2.259 450 Q HA 0.044 4.382 4.340 -0.004 0.000 0.201 450 Q C 1.975 178.020 176.000 0.074 0.000 0.938 450 Q CA 0.333 56.196 55.803 0.099 0.000 0.872 450 Q CB -0.017 28.781 28.738 0.099 0.000 0.971 450 Q HN 0.213 nan 8.270 nan 0.000 0.494 451 L N 1.573 122.828 121.223 0.053 0.000 2.046 451 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 451 L C 1.277 178.175 176.870 0.047 0.000 1.077 451 L CA 1.927 56.795 54.840 0.047 0.000 0.747 451 L CB -0.392 41.689 42.059 0.037 0.000 0.896 451 L HN 0.052 nan 8.230 nan 0.000 0.432 452 D N -0.734 119.692 120.400 0.043 0.000 2.149 452 D HA -0.176 4.461 4.640 -0.004 0.000 0.198 452 D C 2.328 178.646 176.300 0.031 0.000 0.990 452 D CA 1.584 55.606 54.000 0.037 0.000 0.839 452 D CB -0.261 40.557 40.800 0.031 0.000 0.948 452 D HN 0.273 nan 8.370 nan 0.000 0.460 453 V N 0.619 120.554 119.914 0.035 0.000 2.490 453 V HA -0.192 3.925 4.120 -0.004 0.000 0.250 453 V C 2.475 178.583 176.094 0.025 0.000 1.061 453 V CA 1.065 63.379 62.300 0.023 0.000 1.064 453 V CB -0.341 31.502 31.823 0.034 0.000 0.670 453 V HN 0.241 nan 8.190 nan 0.000 0.461 454 L N -0.950 120.298 121.223 0.041 0.000 2.156 454 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 454 L C 2.292 179.187 176.870 0.043 0.000 1.095 454 L CA 1.349 56.214 54.840 0.042 0.000 0.770 454 L CB -0.352 41.738 42.059 0.051 0.000 0.914 454 L HN 0.267 nan 8.230 nan 0.000 0.439 455 I N -0.019 120.581 120.570 0.049 0.000 2.252 455 I HA -0.288 3.879 4.170 -0.004 0.000 0.245 455 I C 2.666 178.799 176.117 0.027 0.000 1.102 455 I CA 1.249 62.591 61.300 0.071 0.000 1.385 455 I CB -0.247 37.803 38.000 0.082 0.000 1.064 455 I HN 0.246 nan 8.210 nan 0.000 0.414 456 K N 1.434 121.831 120.400 -0.005 0.000 2.148 456 K HA -0.135 4.182 4.320 -0.004 0.000 0.204 456 K C 2.147 178.705 176.600 -0.071 0.000 1.050 456 K CA 1.158 57.413 56.287 -0.052 0.000 0.942 456 K CB 0.049 32.526 32.500 -0.038 0.000 0.724 456 K HN 0.275 nan 8.250 nan 0.000 0.446 457 L N 0.356 121.558 121.223 -0.035 0.000 2.109 457 L HA -0.076 4.262 4.340 -0.004 0.000 0.207 457 L C 2.538 179.387 176.870 -0.035 0.000 1.086 457 L CA 1.052 55.872 54.840 -0.033 0.000 0.760 457 L CB -0.377 41.676 42.059 -0.010 0.000 0.910 457 L HN 0.249 nan 8.230 nan 0.000 0.437 458 A N -0.476 122.339 122.820 -0.009 0.000 2.014 458 A HA -0.211 4.106 4.320 -0.004 0.000 0.218 458 A C 2.213 179.774 177.584 -0.039 0.000 1.163 458 A CA 1.428 53.485 52.037 0.032 0.000 0.652 458 A CB -0.359 18.706 19.000 0.109 0.000 0.808 458 A HN 0.474 nan 8.150 nan 0.000 0.449 459 E N -0.407 119.651 120.200 -0.236 0.000 2.285 459 E HA -0.034 4.313 4.350 -0.004 0.000 0.194 459 E C 1.655 177.984 176.600 -0.451 0.000 0.997 459 E CA 0.758 56.710 56.400 -0.746 0.000 0.845 459 E CB -0.252 29.023 29.700 -0.708 0.000 0.782 459 E HN 0.483 nan 8.360 nan 0.000 0.491 460 G N -0.127 108.541 108.800 -0.220 0.000 3.042 460 G HA2 -0.068 3.889 3.960 -0.004 0.000 0.212 460 G HA3 -0.068 3.889 3.960 -0.004 0.000 0.212 460 G C 1.034 175.885 174.900 -0.081 0.000 1.166 460 G CA -0.110 44.907 45.100 -0.138 0.000 0.767 460 G HN 0.190 nan 8.290 nan 0.000 0.546 461 Q N -0.818 118.945 119.800 -0.062 0.000 2.189 461 Q HA 0.250 4.587 4.340 -0.004 0.000 0.223 461 Q C 1.420 177.433 176.000 0.021 0.000 0.828 461 Q CA 0.217 56.012 55.803 -0.013 0.000 0.967 461 Q CB 1.271 30.011 28.738 0.003 0.000 1.139 461 Q HN 0.380 nan 8.270 nan 0.000 0.497 462 G N 2.684 111.507 108.800 0.037 0.000 2.160 462 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.251 462 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.251 462 G C 0.029 175.033 174.900 0.172 0.000 1.008 462 G CA 0.424 45.603 45.100 0.131 0.000 0.724 462 G HN 0.265 nan 8.290 nan 0.000 0.514 463 R N 1.188 121.792 120.500 0.174 0.000 2.340 463 R HA 0.444 4.781 4.340 -0.004 0.000 0.300 463 R C -1.878 174.538 176.300 0.194 0.000 1.069 463 R CA -1.468 54.718 56.100 0.144 0.000 0.984 463 R CB 0.825 31.188 30.300 0.105 0.000 1.003 463 R HN 0.149 nan 8.270 nan 0.000 0.459 464 P HA -0.009 nan 4.420 nan 0.000 0.271 464 P C 0.155 177.458 177.300 0.005 0.000 1.216 464 P CA 0.043 63.141 63.100 -0.003 0.000 0.776 464 P CB 0.929 32.617 31.700 -0.020 0.000 0.881 465 L N 1.321 122.499 121.223 -0.076 0.000 2.145 465 L HA 0.105 4.443 4.340 -0.004 0.000 0.201 465 L C 1.308 178.161 176.870 -0.027 0.000 1.075 465 L CA 0.866 55.691 54.840 -0.025 0.000 0.773 465 L CB -0.266 41.759 42.059 -0.056 0.000 0.936 465 L HN 0.308 nan 8.230 nan 0.000 0.451 466 L N -0.989 120.201 121.223 -0.056 0.000 2.335 466 L HA 0.326 4.664 4.340 -0.004 0.000 0.268 466 L C -0.279 176.573 176.870 -0.030 0.000 1.016 466 L CA -0.739 54.079 54.840 -0.037 0.000 0.805 466 L CB 1.053 43.085 42.059 -0.045 0.000 1.311 466 L HN 0.011 nan 8.230 nan 0.000 0.456 467 N N -1.002 117.686 118.700 -0.020 0.000 2.681 467 N HA 0.459 5.196 4.740 -0.004 0.000 0.311 467 N C -0.451 175.049 175.510 -0.017 0.000 1.303 467 N CA -0.432 52.609 53.050 -0.015 0.000 0.926 467 N CB 0.788 39.271 38.487 -0.008 0.000 1.136 467 N HN 0.659 nan 8.380 nan 0.000 0.592 468 S N 0.000 115.693 115.700 -0.012 0.000 2.498 468 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 468 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 468 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517