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 1wrb_1_B DATA FIRST_RESID 167 DATA SEQUENCE SIPVSVTGPD YSATNVIENF DELKLDPTIR NNILLASYQR PTPIQKNAIP DATA SEQUENCE AILEHRDIMA CAQTGSGKTA AFLIPIINHL VCQDLXXXXY SKTAYPKCLI DATA SEQUENCE LAPTRELAIQ ILSESQKFSL NTPLRSCVVY GGADTHSQIR EVQMGCHLLV DATA SEQUENCE ATPGRLVDFI EKNKISLEFC KYIVLDEADR MLDMGFEPQI RKIIEESNMP DATA SEQUENCE SGINRQTLMF SATFPKEIQK LAADFLYNYI FMTVGR 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 167 S HA 0.000 nan 4.470 nan 0.000 0.327 167 S C 0.000 174.596 174.600 -0.007 0.000 1.055 167 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 167 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 168 I N 3.213 123.778 120.570 -0.009 0.000 2.576 168 I HA 0.332 4.502 4.170 -0.000 0.000 0.279 168 I C -3.031 173.080 176.117 -0.010 0.000 1.114 168 I CA -1.251 60.044 61.300 -0.008 0.000 1.076 168 I CB 1.748 39.743 38.000 -0.008 0.000 1.212 168 I HN 0.036 nan 8.210 nan 0.000 0.472 169 P HA 0.330 nan 4.420 nan 0.000 0.281 169 P C -0.755 176.538 177.300 -0.011 0.000 1.252 169 P CA -0.315 62.779 63.100 -0.011 0.000 0.778 169 P CB 1.259 32.954 31.700 -0.009 0.000 0.895 170 V N 2.546 122.451 119.914 -0.014 0.000 2.370 170 V HA 0.204 4.324 4.120 -0.000 0.000 0.283 170 V C 0.237 176.319 176.094 -0.019 0.000 1.023 170 V CA -0.741 61.551 62.300 -0.014 0.000 0.857 170 V CB 1.295 33.109 31.823 -0.014 0.000 0.985 170 V HN 0.700 nan 8.190 nan 0.000 0.443 171 S N 4.660 120.349 115.700 -0.019 0.000 2.498 171 S HA 0.459 4.929 4.470 -0.000 0.000 0.281 171 S C -0.361 174.215 174.600 -0.039 0.000 1.265 171 S CA -0.543 57.642 58.200 -0.025 0.000 1.071 171 S CB 0.723 63.911 63.200 -0.019 0.000 0.894 171 S HN 0.465 nan 8.310 nan 0.000 0.491 172 V N 3.376 123.262 119.914 -0.046 0.000 2.540 172 V HA 0.634 4.754 4.120 -0.000 0.000 0.302 172 V C 0.101 176.148 176.094 -0.080 0.000 1.035 172 V CA -0.534 61.726 62.300 -0.067 0.000 0.873 172 V CB 2.113 33.902 31.823 -0.056 0.000 0.992 172 V HN 0.997 nan 8.190 nan 0.000 0.428 173 T N 2.749 117.229 114.554 -0.123 0.000 2.886 173 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 173 T C 0.001 174.592 174.700 -0.182 0.000 1.012 173 T CA -0.425 61.596 62.100 -0.132 0.000 0.982 173 T CB 1.721 70.508 68.868 -0.135 0.000 1.018 173 T HN 1.021 nan 8.240 nan 0.000 0.451 174 G N 3.932 112.659 108.800 -0.123 0.000 3.329 174 G HA2 0.578 4.538 3.960 -0.000 0.000 0.313 174 G HA3 0.578 4.538 3.960 -0.000 0.000 0.313 174 G C -3.230 171.636 174.900 -0.056 0.000 1.611 174 G CA -1.112 43.919 45.100 -0.116 0.000 0.991 174 G HN 0.393 nan 8.290 nan 0.000 0.508 175 P HA 0.492 nan 4.420 nan 0.000 0.296 175 P C -1.020 176.297 177.300 0.028 0.000 1.306 175 P CA -0.278 62.842 63.100 0.033 0.000 0.818 175 P CB 1.992 33.752 31.700 0.101 0.000 0.969 176 D N 1.272 121.666 120.400 -0.011 0.000 2.926 176 D HA -0.007 4.633 4.640 -0.000 0.000 0.282 176 D C -1.296 174.991 176.300 -0.022 0.000 1.201 176 D CA -0.630 53.349 54.000 -0.035 0.000 0.735 176 D CB 0.248 41.016 40.800 -0.054 0.000 1.257 176 D HN 0.259 nan 8.370 nan 0.000 0.428 177 Y N 0.538 120.795 120.300 -0.073 0.000 2.379 177 Y HA 0.432 4.982 4.550 -0.000 0.000 0.337 177 Y C 0.946 176.832 175.900 -0.023 0.000 1.238 177 Y CA 0.032 58.098 58.100 -0.057 0.000 1.405 177 Y CB 0.509 38.919 38.460 -0.084 0.000 1.310 177 Y HN 0.415 nan 8.280 nan 0.000 0.569 178 S N 1.449 117.184 115.700 0.058 0.000 3.243 178 S HA 0.010 4.480 4.470 -0.000 0.000 0.333 178 S C -0.300 174.168 174.600 -0.220 0.000 0.913 178 S CA 0.883 59.051 58.200 -0.053 0.000 1.310 178 S CB -1.940 61.320 63.200 0.100 0.000 0.894 178 S HN 1.341 nan 8.310 nan 0.000 0.498 179 A N 0.489 123.223 122.820 -0.144 0.000 2.442 179 A HA 0.737 5.057 4.320 -0.000 0.000 0.284 179 A C 0.539 178.084 177.584 -0.066 0.000 1.058 179 A CA 0.015 51.977 52.037 -0.126 0.000 0.738 179 A CB 1.225 20.129 19.000 -0.161 0.000 1.242 179 A HN 0.537 nan 8.150 nan 0.000 0.421 180 T N -0.641 113.885 114.554 -0.046 0.000 3.330 180 T HA 0.223 4.573 4.350 -0.000 0.000 0.185 180 T C 0.478 175.163 174.700 -0.025 0.000 0.874 180 T CA 0.776 62.859 62.100 -0.028 0.000 1.268 180 T CB -0.207 68.652 68.868 -0.016 0.000 1.866 180 T HN 0.742 nan 8.240 nan 0.000 0.395 181 N N 0.916 119.606 118.700 -0.017 0.000 2.598 181 N HA 0.348 5.088 4.740 -0.000 0.000 0.309 181 N C 0.179 175.684 175.510 -0.009 0.000 1.645 181 N CA -0.396 52.647 53.050 -0.012 0.000 0.936 181 N CB 0.470 38.954 38.487 -0.005 0.000 1.323 181 N HN 0.278 nan 8.380 nan 0.000 0.497 182 V N 0.055 119.960 119.914 -0.015 0.000 3.590 182 V HA 0.060 4.180 4.120 -0.000 0.000 0.272 182 V C 0.601 176.691 176.094 -0.007 0.000 1.233 182 V CA 0.212 62.505 62.300 -0.011 0.000 1.182 182 V CB -1.322 30.489 31.823 -0.020 0.000 0.901 182 V HN 0.402 nan 8.190 nan 0.000 0.485 183 I N 2.070 122.636 120.570 -0.007 0.000 2.648 183 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 183 I C 0.541 176.664 176.117 0.010 0.000 1.153 183 I CA 0.146 61.444 61.300 -0.005 0.000 1.426 183 I CB 0.436 38.431 38.000 -0.009 0.000 1.381 183 I HN 0.434 nan 8.210 nan 0.000 0.571 184 E N 4.432 124.640 120.200 0.012 0.000 2.263 184 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 184 E C -0.479 176.138 176.600 0.029 0.000 0.923 184 E CA -0.686 55.737 56.400 0.038 0.000 0.802 184 E CB 0.891 30.614 29.700 0.040 0.000 1.228 184 E HN 0.366 nan 8.360 nan 0.000 0.417 185 N N -0.239 118.513 118.700 0.088 0.000 2.332 185 N HA 0.216 4.956 4.740 -0.000 0.000 0.190 185 N C -0.876 174.466 175.510 -0.280 0.000 1.117 185 N CA 0.320 53.340 53.050 -0.050 0.000 0.883 185 N CB 0.411 38.910 38.487 0.020 0.000 1.089 185 N HN 0.341 nan 8.380 nan 0.000 0.480 186 F N 0.408 120.352 119.950 -0.009 0.000 2.593 186 F HA 0.378 4.905 4.527 -0.000 0.000 0.320 186 F C 1.291 177.081 175.800 -0.017 0.000 1.060 186 F CA -1.109 56.886 58.000 -0.008 0.000 0.940 186 F CB 1.340 40.336 39.000 -0.006 0.000 1.268 186 F HN -0.299 nan 8.300 nan 0.000 0.475 187 D N 0.405 120.898 120.400 0.154 0.000 2.183 187 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 187 D C 1.672 178.006 176.300 0.057 0.000 0.969 187 D CA 1.270 55.307 54.000 0.060 0.000 0.842 187 D CB 0.057 40.870 40.800 0.022 0.000 0.957 187 D HN 0.818 nan 8.370 nan 0.000 0.484 188 E N 0.752 121.004 120.200 0.088 0.000 2.516 188 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 188 E C 1.724 178.341 176.600 0.029 0.000 1.069 188 E CA 0.092 56.515 56.400 0.039 0.000 0.876 188 E CB -0.123 29.592 29.700 0.025 0.000 0.843 188 E HN 0.082 nan 8.360 nan 0.000 0.530 189 L N 1.063 122.325 121.223 0.065 0.000 2.610 189 L HA 0.195 4.535 4.340 -0.000 0.000 0.232 189 L C -0.348 176.537 176.870 0.025 0.000 1.149 189 L CA 0.720 55.590 54.840 0.050 0.000 0.872 189 L CB -0.327 41.797 42.059 0.108 0.000 0.992 189 L HN -0.065 nan 8.230 nan 0.000 0.447 190 K N -0.296 120.112 120.400 0.013 0.000 2.375 190 K HA 0.376 4.696 4.320 -0.000 0.000 0.249 190 K C -0.725 175.868 176.600 -0.013 0.000 0.942 190 K CA -1.023 55.261 56.287 -0.005 0.000 0.806 190 K CB 1.929 34.417 32.500 -0.019 0.000 1.227 190 K HN -0.224 nan 8.250 nan 0.000 0.430 191 L N 3.551 124.766 121.223 -0.014 0.000 2.416 191 L HA 0.105 4.445 4.340 -0.000 0.000 0.243 191 L C -0.276 176.579 176.870 -0.026 0.000 1.373 191 L CA 0.757 55.587 54.840 -0.016 0.000 1.227 191 L CB -1.396 40.657 42.059 -0.010 0.000 1.428 191 L HN 0.539 nan 8.230 nan 0.000 0.425 192 D N 1.723 122.102 120.400 -0.034 0.000 2.313 192 D HA 0.217 4.857 4.640 -0.000 0.000 0.247 192 D C -1.224 175.054 176.300 -0.036 0.000 1.094 192 D CA -1.193 52.778 54.000 -0.048 0.000 0.925 192 D CB 1.277 42.036 40.800 -0.069 0.000 1.188 192 D HN 0.127 nan 8.370 nan 0.000 0.430 193 P HA -0.106 nan 4.420 nan 0.000 0.212 193 P C 0.651 177.939 177.300 -0.020 0.000 1.027 193 P CA 1.821 64.905 63.100 -0.027 0.000 0.913 193 P CB 0.338 32.023 31.700 -0.025 0.000 0.573 194 T N -4.117 110.428 114.554 -0.014 0.000 3.764 194 T HA 0.113 4.463 4.350 -0.000 0.000 0.300 194 T C 1.488 176.188 174.700 0.001 0.000 0.943 194 T CA -0.167 61.929 62.100 -0.006 0.000 1.151 194 T CB -0.966 67.900 68.868 -0.003 0.000 1.116 194 T HN -0.119 nan 8.240 nan 0.000 0.483 195 I N 2.246 122.819 120.570 0.005 0.000 2.286 195 I HA 0.002 4.172 4.170 -0.000 0.000 0.248 195 I C 2.443 178.572 176.117 0.019 0.000 1.115 195 I CA 1.151 62.460 61.300 0.016 0.000 1.392 195 I CB -0.449 37.563 38.000 0.020 0.000 1.065 195 I HN 0.063 nan 8.210 nan 0.000 0.418 196 R N 1.517 122.017 120.500 0.000 0.000 2.276 196 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 196 R C 0.623 176.908 176.300 -0.024 0.000 1.161 196 R CA 1.068 57.154 56.100 -0.023 0.000 1.007 196 R CB -1.089 29.173 30.300 -0.063 0.000 0.867 196 R HN 0.381 nan 8.270 nan 0.000 0.472 197 N N 0.693 119.393 118.700 0.000 0.000 2.878 197 N HA 0.024 4.764 4.740 -0.000 0.000 0.282 197 N C -0.133 175.416 175.510 0.065 0.000 1.284 197 N CA 0.061 53.122 53.050 0.018 0.000 1.053 197 N CB -0.054 38.444 38.487 0.018 0.000 1.382 197 N HN 0.243 nan 8.380 nan 0.000 0.529 198 N N 0.062 118.822 118.700 0.100 0.000 2.446 198 N HA 0.097 4.837 4.740 -0.000 0.000 0.179 198 N C 1.412 177.073 175.510 0.252 0.000 1.054 198 N CA 0.282 53.429 53.050 0.161 0.000 0.905 198 N CB 0.411 39.022 38.487 0.205 0.000 0.973 198 N HN 0.419 nan 8.380 nan 0.000 0.448 199 I N 0.910 121.618 120.570 0.230 0.000 2.163 199 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 199 I C 2.304 178.602 176.117 0.303 0.000 1.085 199 I CA 0.845 62.328 61.300 0.306 0.000 1.347 199 I CB -0.118 37.885 38.000 0.005 0.000 1.044 199 I HN 0.144 nan 8.210 nan 0.000 0.408 200 L N 0.790 122.113 121.223 0.167 0.000 2.017 200 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 200 L C 2.407 179.345 176.870 0.113 0.000 1.073 200 L CA 2.045 56.961 54.840 0.127 0.000 0.745 200 L CB -0.745 41.362 42.059 0.080 0.000 0.894 200 L HN 0.277 nan 8.230 nan 0.000 0.432 201 L N -0.340 120.948 121.223 0.108 0.000 2.275 201 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 201 L C 2.183 179.097 176.870 0.074 0.000 1.119 201 L CA 0.742 55.627 54.840 0.076 0.000 0.790 201 L CB -0.550 41.549 42.059 0.067 0.000 0.919 201 L HN 0.264 nan 8.230 nan 0.000 0.443 202 A N -1.419 121.490 122.820 0.149 0.000 2.302 202 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 202 A C 1.324 178.887 177.584 -0.035 0.000 1.243 202 A CA 0.385 52.493 52.037 0.119 0.000 0.856 202 A CB -0.108 19.095 19.000 0.338 0.000 0.893 202 A HN 0.301 nan 8.150 nan 0.000 0.491 203 S N -2.347 113.342 115.700 -0.018 0.000 3.672 203 S HA -0.184 4.286 4.470 -0.000 0.000 0.319 203 S C -0.543 173.946 174.600 -0.184 0.000 1.151 203 S CA 0.738 58.873 58.200 -0.108 0.000 0.911 203 S CB -2.031 61.069 63.200 -0.168 0.000 0.939 203 S HN 0.669 nan 8.310 nan 0.000 0.524 204 Y N 1.156 121.481 120.300 0.041 0.000 2.385 204 Y HA 0.368 4.918 4.550 -0.000 0.000 0.341 204 Y C 1.329 177.240 175.900 0.019 0.000 0.965 204 Y CA -0.555 57.566 58.100 0.035 0.000 1.180 204 Y CB 0.766 39.268 38.460 0.070 0.000 1.139 204 Y HN 0.148 nan 8.280 nan 0.000 0.502 205 Q N 2.376 122.246 119.800 0.117 0.000 2.141 205 Q HA 0.093 4.433 4.340 -0.000 0.000 0.194 205 Q C 0.655 176.689 176.000 0.056 0.000 0.975 205 Q CA 0.762 56.608 55.803 0.072 0.000 0.834 205 Q CB 0.331 29.087 28.738 0.030 0.000 0.916 205 Q HN 0.568 nan 8.270 nan 0.000 0.484 206 R N 1.177 121.690 120.500 0.022 0.000 2.803 206 R HA 0.540 4.880 4.340 -0.000 0.000 0.276 206 R C -2.923 173.360 176.300 -0.028 0.000 0.978 206 R CA -2.282 53.787 56.100 -0.051 0.000 0.939 206 R CB 0.128 30.342 30.300 -0.143 0.000 1.179 206 R HN -0.184 nan 8.270 nan 0.000 0.472 207 P HA 0.059 nan 4.420 nan 0.000 0.267 207 P C -0.311 176.965 177.300 -0.040 0.000 1.209 207 P CA 0.294 63.365 63.100 -0.048 0.000 0.763 207 P CB 0.621 32.280 31.700 -0.068 0.000 0.816 208 T N 1.571 116.123 114.554 -0.002 0.000 2.849 208 T HA 0.210 4.560 4.350 -0.000 0.000 0.284 208 T C -1.802 172.892 174.700 -0.010 0.000 1.004 208 T CA -1.767 60.334 62.100 0.002 0.000 1.021 208 T CB 0.192 69.080 68.868 0.033 0.000 1.013 208 T HN 0.111 nan 8.240 nan 0.000 0.527 209 P HA -0.133 nan 4.420 nan 0.000 0.216 209 P C 1.477 178.776 177.300 -0.002 0.000 1.157 209 P CA 1.256 64.347 63.100 -0.014 0.000 0.880 209 P CB -0.298 31.394 31.700 -0.014 0.000 0.791 210 I N -1.592 118.990 120.570 0.020 0.000 2.394 210 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 210 I C 2.291 178.438 176.117 0.049 0.000 1.136 210 I CA 1.446 62.776 61.300 0.049 0.000 1.425 210 I CB -1.118 36.949 38.000 0.111 0.000 1.079 210 I HN -0.036 nan 8.210 nan 0.000 0.425 211 Q N 1.383 121.196 119.800 0.022 0.000 2.123 211 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 211 Q C 2.151 178.144 176.000 -0.011 0.000 0.966 211 Q CA 1.089 56.891 55.803 -0.001 0.000 0.845 211 Q CB -0.130 28.588 28.738 -0.033 0.000 0.907 211 Q HN 0.501 nan 8.270 nan 0.000 0.439 212 K N 0.404 120.793 120.400 -0.017 0.000 2.148 212 K HA -0.062 4.257 4.320 -0.000 0.000 0.204 212 K C 1.529 178.120 176.600 -0.015 0.000 1.050 212 K CA 1.081 57.355 56.287 -0.022 0.000 0.942 212 K CB 0.087 32.567 32.500 -0.034 0.000 0.724 212 K HN 0.202 nan 8.250 nan 0.000 0.446 213 N N -0.086 118.607 118.700 -0.012 0.000 2.432 213 N HA 0.031 4.771 4.740 -0.000 0.000 0.174 213 N C 1.558 177.062 175.510 -0.009 0.000 1.037 213 N CA 0.764 53.803 53.050 -0.018 0.000 0.892 213 N CB 0.331 38.798 38.487 -0.032 0.000 1.049 213 N HN 0.088 nan 8.380 nan 0.000 0.442 214 A N 1.205 124.035 122.820 0.016 0.000 1.984 214 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 214 A C 2.180 179.795 177.584 0.051 0.000 1.173 214 A CA 0.257 52.320 52.037 0.043 0.000 0.673 214 A CB -0.319 18.749 19.000 0.114 0.000 0.830 214 A HN 0.070 nan 8.150 nan 0.000 0.453 215 I N 0.168 120.759 120.570 0.034 0.000 2.252 215 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 215 I C -0.695 175.421 176.117 -0.001 0.000 1.102 215 I CA 1.124 62.434 61.300 0.017 0.000 1.385 215 I CB -1.011 36.978 38.000 -0.019 0.000 1.064 215 I HN 0.205 nan 8.210 nan 0.000 0.414 216 P HA -0.167 nan 4.420 nan 0.000 0.215 216 P C 1.565 178.851 177.300 -0.023 0.000 1.157 216 P CA 1.799 64.889 63.100 -0.017 0.000 0.868 216 P CB -0.022 31.669 31.700 -0.015 0.000 0.788 217 A N -0.699 122.111 122.820 -0.017 0.000 1.940 217 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 217 A C 2.200 179.783 177.584 -0.001 0.000 1.176 217 A CA 1.619 53.646 52.037 -0.017 0.000 0.631 217 A CB -1.698 17.293 19.000 -0.016 0.000 0.814 217 A HN 0.133 nan 8.150 nan 0.000 0.446 218 I N -0.547 120.032 120.570 0.015 0.000 2.286 218 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 218 I C 2.267 178.357 176.117 -0.045 0.000 1.104 218 I CA 0.956 62.278 61.300 0.035 0.000 1.397 218 I CB -0.353 37.696 38.000 0.081 0.000 1.072 218 I HN 0.268 nan 8.210 nan 0.000 0.417 219 L N 0.491 121.667 121.223 -0.077 0.000 2.131 219 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 219 L C 1.760 178.410 176.870 -0.366 0.000 1.092 219 L CA 1.284 56.024 54.840 -0.167 0.000 0.759 219 L CB -0.570 41.440 42.059 -0.081 0.000 0.903 219 L HN 0.293 nan 8.230 nan 0.000 0.435 220 E N -0.641 119.447 120.200 -0.187 0.000 2.438 220 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 220 E C -0.288 176.318 176.600 0.009 0.000 1.110 220 E CA -0.005 56.340 56.400 -0.091 0.000 0.893 220 E CB -0.182 29.512 29.700 -0.010 0.000 0.990 220 E HN 0.520 nan 8.360 nan 0.000 0.490 221 H N -0.641 118.480 119.070 0.086 0.000 2.921 221 H HA -0.163 4.393 4.556 -0.000 0.000 0.281 221 H C -0.104 175.286 175.328 0.103 0.000 1.165 221 H CA 0.609 56.710 56.048 0.088 0.000 1.151 221 H CB -1.072 28.733 29.762 0.072 0.000 1.311 221 H HN 0.051 nan 8.280 nan 0.000 0.361 222 R N 1.433 122.025 120.500 0.153 0.000 2.410 222 R HA 0.230 4.570 4.340 -0.000 0.000 0.288 222 R C 0.225 176.622 176.300 0.161 0.000 1.051 222 R CA -0.687 55.509 56.100 0.160 0.000 1.021 222 R CB 0.647 30.985 30.300 0.064 0.000 1.032 222 R HN 0.175 nan 8.270 nan 0.000 0.481 223 D N 1.398 121.929 120.400 0.219 0.000 2.382 223 D HA 0.326 4.966 4.640 -0.000 0.000 0.240 223 D C 0.129 176.528 176.300 0.164 0.000 1.146 223 D CA 0.326 54.445 54.000 0.198 0.000 0.897 223 D CB 0.737 41.704 40.800 0.278 0.000 1.197 223 D HN 0.282 nan 8.370 nan 0.000 0.432 224 I N 1.050 121.666 120.570 0.076 0.000 2.752 224 I HA 0.228 4.398 4.170 -0.000 0.000 0.295 224 I C -1.037 175.023 176.117 -0.093 0.000 1.219 224 I CA -0.887 60.422 61.300 0.015 0.000 1.030 224 I CB 2.068 40.025 38.000 -0.071 0.000 1.259 224 I HN 0.127 nan 8.210 nan 0.000 0.423 225 M N 6.053 125.641 119.600 -0.019 0.000 2.018 225 M HA 0.671 5.151 4.480 -0.000 0.000 0.311 225 M C -1.195 175.062 176.300 -0.071 0.000 0.928 225 M CA -0.398 54.876 55.300 -0.044 0.000 0.911 225 M CB 1.096 33.734 32.600 0.063 0.000 1.447 225 M HN 0.564 nan 8.290 nan 0.000 0.407 226 A N 3.869 126.530 122.820 -0.264 0.000 2.318 226 A HA 0.733 5.053 4.320 -0.000 0.000 0.324 226 A C -0.892 176.633 177.584 -0.099 0.000 1.170 226 A CA -0.603 51.282 52.037 -0.253 0.000 0.810 226 A CB 0.681 19.448 19.000 -0.389 0.000 1.198 226 A HN 0.880 nan 8.150 nan 0.000 0.484 227 C N 2.816 122.049 119.300 -0.111 0.000 2.225 227 C HA 0.766 5.226 4.460 -0.000 0.000 0.323 227 C C 0.599 175.602 174.990 0.021 0.000 1.164 227 C CA -0.157 58.852 59.018 -0.014 0.000 1.565 227 C CB -0.908 26.787 27.740 -0.075 0.000 2.124 227 C HN 0.992 nan 8.230 nan 0.000 0.461 228 A N 4.074 126.960 122.820 0.111 0.000 2.459 228 A HA 0.674 4.994 4.320 -0.000 0.000 0.296 228 A C -0.481 177.177 177.584 0.124 0.000 1.039 228 A CA -0.599 51.507 52.037 0.116 0.000 0.698 228 A CB 0.835 19.938 19.000 0.172 0.000 1.261 228 A HN 0.848 nan 8.150 nan 0.000 0.405 229 Q N 1.132 120.982 119.800 0.084 0.000 2.414 229 Q HA 0.523 4.863 4.340 -0.000 0.000 0.206 229 Q C -0.340 175.699 176.000 0.065 0.000 1.058 229 Q CA -0.288 55.559 55.803 0.074 0.000 1.025 229 Q CB 0.091 28.861 28.738 0.053 0.000 1.196 229 Q HN 0.494 nan 8.270 nan 0.000 0.586 230 T N -0.022 114.562 114.554 0.050 0.000 2.926 230 T HA 0.387 4.737 4.350 -0.000 0.000 0.307 230 T C 0.765 175.478 174.700 0.021 0.000 1.059 230 T CA 0.646 62.766 62.100 0.033 0.000 1.122 230 T CB 0.369 69.251 68.868 0.023 0.000 0.972 230 T HN 0.985 nan 8.240 nan 0.000 0.545 231 G N 1.366 110.173 108.800 0.011 0.000 2.160 231 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 231 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 231 G C 0.657 175.565 174.900 0.013 0.000 1.022 231 G CA 0.258 45.361 45.100 0.004 0.000 0.741 231 G HN 0.720 nan 8.290 nan 0.000 0.508 232 S N -1.203 114.513 115.700 0.026 0.000 2.520 232 S HA 0.470 4.940 4.470 -0.000 0.000 0.219 232 S C 1.831 176.457 174.600 0.044 0.000 1.028 232 S CA 1.013 59.233 58.200 0.034 0.000 0.921 232 S CB 0.957 64.185 63.200 0.047 0.000 0.844 232 S HN 2.167 nan 8.310 nan 0.000 0.495 233 G N 2.153 110.979 108.800 0.043 0.000 2.141 233 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.164 233 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.164 233 G C 0.594 175.473 174.900 -0.035 0.000 1.009 233 G CA 0.188 45.326 45.100 0.062 0.000 0.677 233 G HN 0.395 nan 8.290 nan 0.000 0.508 234 K N -0.158 120.204 120.400 -0.062 0.000 2.103 234 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 234 K C 2.535 178.792 176.600 -0.573 0.000 1.048 234 K CA 1.878 58.059 56.287 -0.177 0.000 0.930 234 K CB -0.262 32.170 32.500 -0.113 0.000 0.716 234 K HN 0.403 nan 8.250 nan 0.000 0.444 235 T N 1.067 115.292 114.554 -0.549 0.000 2.777 235 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 235 T C 2.095 176.240 174.700 -0.924 0.000 1.040 235 T CA 1.316 62.826 62.100 -0.984 0.000 1.141 235 T CB -0.242 68.369 68.868 -0.429 0.000 0.868 235 T HN 0.317 nan 8.240 nan 0.000 0.444 236 A N 1.551 124.133 122.820 -0.396 0.000 1.930 236 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 236 A C 2.683 180.048 177.584 -0.365 0.000 1.175 236 A CA 1.600 53.474 52.037 -0.271 0.000 0.627 236 A CB -1.113 17.611 19.000 -0.459 0.000 0.815 236 A HN 0.498 nan 8.150 nan 0.000 0.443 237 A N -0.190 122.443 122.820 -0.311 0.000 1.948 237 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 237 A C 1.911 179.499 177.584 0.006 0.000 1.177 237 A CA 1.939 53.911 52.037 -0.108 0.000 0.636 237 A CB -0.779 18.262 19.000 0.068 0.000 0.815 237 A HN 1.047 nan 8.150 nan 0.000 0.449 238 F N -2.370 117.559 119.950 -0.035 0.000 2.500 238 F HA 0.335 4.862 4.527 -0.000 0.000 0.285 238 F C 1.653 177.417 175.800 -0.059 0.000 1.088 238 F CA -0.036 57.967 58.000 0.006 0.000 1.432 238 F CB -0.591 38.442 39.000 0.055 0.000 1.131 238 F HN 0.015 nan 8.300 nan 0.000 0.582 239 L N 0.717 121.883 121.223 -0.096 0.000 2.083 239 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 239 L C 2.543 179.346 176.870 -0.112 0.000 1.083 239 L CA 1.357 56.220 54.840 0.038 0.000 0.752 239 L CB -0.604 41.523 42.059 0.113 0.000 0.899 239 L HN 0.222 nan 8.230 nan 0.000 0.433 240 I N -0.011 120.374 120.570 -0.308 0.000 2.076 240 I HA -0.243 3.927 4.170 -0.000 0.000 0.237 240 I C -0.206 175.775 176.117 -0.227 0.000 1.059 240 I CA 1.751 62.788 61.300 -0.438 0.000 1.317 240 I CB -1.517 36.182 38.000 -0.503 0.000 1.037 240 I HN 0.203 nan 8.210 nan 0.000 0.398 241 P HA -0.154 nan 4.420 nan 0.000 0.215 241 P C 1.850 179.102 177.300 -0.080 0.000 1.157 241 P CA 1.623 64.680 63.100 -0.073 0.000 0.868 241 P CB 0.007 31.691 31.700 -0.027 0.000 0.788 242 I N -1.080 119.398 120.570 -0.154 0.000 2.090 242 I HA -0.240 3.929 4.170 -0.000 0.000 0.236 242 I C 2.379 178.386 176.117 -0.183 0.000 1.064 242 I CA 1.604 62.691 61.300 -0.355 0.000 1.324 242 I CB -0.725 37.027 38.000 -0.412 0.000 1.044 242 I HN -0.146 nan 8.210 nan 0.000 0.399 243 I N 1.194 121.711 120.570 -0.089 0.000 2.208 243 I HA -0.350 3.820 4.170 -0.000 0.000 0.245 243 I C 2.529 178.640 176.117 -0.009 0.000 1.097 243 I CA 1.654 62.944 61.300 -0.017 0.000 1.363 243 I CB -0.789 37.225 38.000 0.023 0.000 1.051 243 I HN 0.498 nan 8.210 nan 0.000 0.413 244 N N 0.849 119.524 118.700 -0.042 0.000 2.166 244 N HA -0.309 4.431 4.740 -0.000 0.000 0.186 244 N C 2.045 177.565 175.510 0.017 0.000 1.019 244 N CA 1.751 54.782 53.050 -0.032 0.000 0.856 244 N CB -0.466 37.983 38.487 -0.064 0.000 0.993 244 N HN 0.467 nan 8.380 nan 0.000 0.426 245 H N 1.107 120.153 119.070 -0.039 0.000 2.357 245 H HA 0.038 4.594 4.556 -0.000 0.000 0.301 245 H C 2.318 177.672 175.328 0.042 0.000 1.082 245 H CA 1.041 57.102 56.048 0.023 0.000 1.342 245 H CB -0.083 29.722 29.762 0.071 0.000 1.389 245 H HN 0.207 nan 8.280 nan 0.000 0.511 246 L N -0.008 121.351 121.223 0.226 0.000 1.976 246 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 246 L C 2.874 179.768 176.870 0.040 0.000 1.071 246 L CA 1.179 56.119 54.840 0.167 0.000 0.746 246 L CB -0.543 41.581 42.059 0.110 0.000 0.890 246 L HN 0.065 nan 8.230 nan 0.000 0.432 247 V N -1.139 118.783 119.914 0.014 0.000 2.828 247 V HA -0.299 3.821 4.120 -0.000 0.000 0.260 247 V C 2.291 178.367 176.094 -0.029 0.000 1.101 247 V CA 1.435 63.727 62.300 -0.013 0.000 1.123 247 V CB -0.517 31.309 31.823 0.004 0.000 0.704 247 V HN 0.579 nan 8.190 nan 0.000 0.493 248 C N -1.642 117.630 119.300 -0.047 0.000 2.524 248 C HA 0.021 4.481 4.460 -0.000 0.000 0.284 248 C C 1.977 176.914 174.990 -0.088 0.000 1.346 248 C CA 0.011 58.981 59.018 -0.079 0.000 1.739 248 C CB -0.512 27.155 27.740 -0.122 0.000 2.119 248 C HN 0.515 nan 8.230 nan 0.000 0.501 249 Q N 1.540 121.281 119.800 -0.098 0.000 3.141 249 Q HA 0.085 4.425 4.340 -0.000 0.000 0.304 249 Q C 0.077 176.070 176.000 -0.012 0.000 1.305 249 Q CA 0.415 56.188 55.803 -0.050 0.000 0.929 249 Q CB -0.421 28.328 28.738 0.017 0.000 1.701 249 Q HN 0.629 nan 8.270 nan 0.000 0.483 250 D N -1.067 119.315 120.400 -0.029 0.000 4.074 250 D HA -0.265 4.375 4.640 -0.000 0.000 0.156 250 D C -0.001 176.263 176.300 -0.061 0.000 0.970 250 D CA 0.684 54.666 54.000 -0.030 0.000 1.056 250 D CB -0.748 40.043 40.800 -0.016 0.000 0.578 250 D HN 0.263 nan 8.370 nan 0.000 0.621 257 S N 1.273 117.103 115.700 0.218 0.000 2.718 257 S HA 0.543 5.013 4.470 -0.000 0.000 0.292 257 S C 0.582 175.229 174.600 0.078 0.000 1.125 257 S CA -0.639 57.646 58.200 0.141 0.000 1.013 257 S CB 1.391 64.717 63.200 0.209 0.000 1.192 257 S HN 0.669 nan 8.310 nan 0.000 0.535 258 K N -0.574 119.848 120.400 0.037 0.000 2.353 258 K HA 0.215 4.535 4.320 -0.000 0.000 0.195 258 K C -0.269 176.286 176.600 -0.075 0.000 1.031 258 K CA 0.152 56.424 56.287 -0.024 0.000 1.079 258 K CB -0.524 31.960 32.500 -0.027 0.000 0.857 258 K HN 0.487 nan 8.250 nan 0.000 0.535 259 T N 1.679 116.190 114.554 -0.072 0.000 2.797 259 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 259 T C -0.818 173.677 174.700 -0.341 0.000 0.991 259 T CA -0.573 61.386 62.100 -0.235 0.000 0.979 259 T CB 1.693 70.379 68.868 -0.304 0.000 0.943 259 T HN 0.298 nan 8.240 nan 0.000 0.444 260 A N 2.712 125.317 122.820 -0.357 0.000 2.309 260 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 260 A C -1.120 176.222 177.584 -0.403 0.000 1.165 260 A CA -0.450 51.438 52.037 -0.248 0.000 0.821 260 A CB 0.160 19.087 19.000 -0.122 0.000 1.102 260 A HN 0.917 nan 8.150 nan 0.000 0.500 261 Y N 2.404 122.712 120.300 0.014 0.000 2.658 261 Y HA 0.308 4.858 4.550 -0.000 0.000 0.362 261 Y C -2.390 173.562 175.900 0.086 0.000 1.017 261 Y CA -2.089 56.041 58.100 0.049 0.000 1.134 261 Y CB 0.605 39.000 38.460 -0.108 0.000 1.144 261 Y HN 0.500 nan 8.280 nan 0.000 0.655 262 P HA 0.117 nan 4.420 nan 0.000 0.268 262 P C 0.369 177.811 177.300 0.237 0.000 1.205 262 P CA -0.160 63.049 63.100 0.181 0.000 0.771 262 P CB 1.141 32.912 31.700 0.118 0.000 0.858 263 K N 0.499 121.055 120.400 0.261 0.000 2.356 263 K HA 0.123 4.443 4.320 -0.000 0.000 0.195 263 K C 0.331 177.124 176.600 0.321 0.000 1.037 263 K CA 0.400 56.857 56.287 0.283 0.000 1.014 263 K CB 0.253 32.929 32.500 0.293 0.000 0.815 263 K HN 0.421 nan 8.250 nan 0.000 0.507 264 C N 1.320 120.781 119.300 0.268 0.000 2.535 264 C HA 0.527 4.987 4.460 -0.000 0.000 0.319 264 C C -1.583 173.496 174.990 0.149 0.000 1.171 264 C CA -0.985 58.183 59.018 0.250 0.000 1.394 264 C CB 0.722 28.569 27.740 0.177 0.000 1.990 264 C HN 0.251 nan 8.230 nan 0.000 0.466 265 L N 7.175 128.467 121.223 0.114 0.000 2.372 265 L HA 0.692 5.032 4.340 -0.000 0.000 0.274 265 L C -1.421 175.450 176.870 0.001 0.000 0.988 265 L CA -0.229 54.641 54.840 0.050 0.000 0.833 265 L CB 1.347 43.427 42.059 0.035 0.000 1.236 265 L HN 0.711 nan 8.230 nan 0.000 0.410 266 I N 5.623 126.183 120.570 -0.017 0.000 2.362 266 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 266 I C -0.081 175.996 176.117 -0.067 0.000 0.994 266 I CA -0.110 61.144 61.300 -0.076 0.000 1.158 266 I CB 1.760 39.734 38.000 -0.043 0.000 1.315 266 I HN 0.437 nan 8.210 nan 0.000 0.451 267 L N 5.904 127.071 121.223 -0.094 0.000 2.325 267 L HA 0.882 5.222 4.340 -0.000 0.000 0.279 267 L C 0.079 176.901 176.870 -0.080 0.000 1.054 267 L CA -0.415 54.367 54.840 -0.097 0.000 0.804 267 L CB 1.483 43.474 42.059 -0.114 0.000 1.200 267 L HN 0.742 nan 8.230 nan 0.000 0.436 268 A N 4.006 126.771 122.820 -0.092 0.000 2.515 268 A HA 0.744 5.064 4.320 -0.000 0.000 0.296 268 A C -2.375 175.149 177.584 -0.099 0.000 1.094 268 A CA -1.072 50.930 52.037 -0.059 0.000 0.718 268 A CB 1.730 20.711 19.000 -0.032 0.000 1.307 268 A HN 0.512 nan 8.150 nan 0.000 0.408 269 P HA 0.051 nan 4.420 nan 0.000 0.226 269 P C 0.600 177.935 177.300 0.059 0.000 1.161 269 P CA 1.314 64.443 63.100 0.048 0.000 0.804 269 P CB 0.244 32.036 31.700 0.153 0.000 0.829 270 T N -3.291 111.265 114.554 0.003 0.000 2.916 270 T HA 0.444 4.794 4.350 -0.000 0.000 0.292 270 T C 1.231 175.863 174.700 -0.114 0.000 1.064 270 T CA -0.917 61.166 62.100 -0.027 0.000 1.011 270 T CB 2.245 71.099 68.868 -0.024 0.000 1.152 270 T HN -0.007 nan 8.240 nan 0.000 0.510 271 R N 0.671 121.041 120.500 -0.217 0.000 2.115 271 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 271 R C 1.416 177.485 176.300 -0.384 0.000 1.111 271 R CA 1.255 57.045 56.100 -0.516 0.000 0.976 271 R CB -0.597 29.152 30.300 -0.918 0.000 0.870 271 R HN 0.617 nan 8.270 nan 0.000 0.445 272 E N 1.437 121.501 120.200 -0.227 0.000 2.017 272 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 272 E C 1.837 178.374 176.600 -0.105 0.000 0.997 272 E CA 1.218 57.527 56.400 -0.151 0.000 0.804 272 E CB -0.375 29.267 29.700 -0.097 0.000 0.757 272 E HN 0.175 nan 8.360 nan 0.000 0.448 273 L N 0.690 121.869 121.223 -0.073 0.000 2.012 273 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 273 L C 2.094 178.944 176.870 -0.033 0.000 1.073 273 L CA 2.186 57.003 54.840 -0.038 0.000 0.748 273 L CB -0.959 41.093 42.059 -0.013 0.000 0.891 273 L HN 0.154 nan 8.230 nan 0.000 0.431 274 A N -0.345 122.446 122.820 -0.049 0.000 1.917 274 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 274 A C 2.280 179.866 177.584 0.002 0.000 1.182 274 A CA 2.339 54.369 52.037 -0.012 0.000 0.633 274 A CB -0.945 18.060 19.000 0.009 0.000 0.819 274 A HN 0.542 nan 8.150 nan 0.000 0.448 275 I N -0.840 119.702 120.570 -0.046 0.000 2.315 275 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 275 I C 2.780 178.883 176.117 -0.023 0.000 1.117 275 I CA 1.400 62.688 61.300 -0.019 0.000 1.404 275 I CB -0.448 37.515 38.000 -0.062 0.000 1.071 275 I HN 0.455 nan 8.210 nan 0.000 0.419 276 Q N 0.687 120.464 119.800 -0.039 0.000 2.046 276 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 276 Q C 2.392 178.367 176.000 -0.042 0.000 0.975 276 Q CA 1.461 57.237 55.803 -0.045 0.000 0.836 276 Q CB -0.068 28.642 28.738 -0.047 0.000 0.896 276 Q HN 0.515 nan 8.270 nan 0.000 0.428 277 I N 0.788 121.351 120.570 -0.012 0.000 2.208 277 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 277 I C 2.388 178.510 176.117 0.007 0.000 1.097 277 I CA 0.890 62.199 61.300 0.014 0.000 1.363 277 I CB -0.338 37.712 38.000 0.083 0.000 1.051 277 I HN 0.309 nan 8.210 nan 0.000 0.413 278 L N 0.369 121.601 121.223 0.015 0.000 1.989 278 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 278 L C 2.680 179.541 176.870 -0.014 0.000 1.071 278 L CA 2.008 56.859 54.840 0.017 0.000 0.749 278 L CB -0.365 41.713 42.059 0.032 0.000 0.890 278 L HN 0.244 nan 8.230 nan 0.000 0.431 279 S N -0.297 115.382 115.700 -0.034 0.000 2.383 279 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 279 S C 1.691 176.219 174.600 -0.120 0.000 1.030 279 S CA 1.661 59.824 58.200 -0.062 0.000 1.002 279 S CB -0.177 62.985 63.200 -0.063 0.000 0.829 279 S HN 0.431 nan 8.310 nan 0.000 0.467 280 E N 1.314 121.416 120.200 -0.163 0.000 2.072 280 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 280 E C 2.211 178.609 176.600 -0.338 0.000 0.985 280 E CA 1.174 57.370 56.400 -0.340 0.000 0.801 280 E CB -0.466 29.034 29.700 -0.333 0.000 0.750 280 E HN 0.332 nan 8.360 nan 0.000 0.452 281 S N -0.315 115.322 115.700 -0.105 0.000 2.353 281 S HA -0.285 4.185 4.470 -0.000 0.000 0.222 281 S C 1.949 176.568 174.600 0.032 0.000 1.035 281 S CA 1.824 60.043 58.200 0.032 0.000 1.025 281 S CB -0.304 62.937 63.200 0.068 0.000 0.902 281 S HN 0.360 nan 8.310 nan 0.000 0.440 282 Q N 0.663 120.461 119.800 -0.003 0.000 2.062 282 Q HA -0.229 4.111 4.340 -0.000 0.000 0.209 282 Q C 2.383 178.387 176.000 0.006 0.000 0.996 282 Q CA 2.048 57.856 55.803 0.009 0.000 0.859 282 Q CB -0.309 28.424 28.738 -0.008 0.000 0.920 282 Q HN 0.551 nan 8.270 nan 0.000 0.415 283 K N 0.385 120.746 120.400 -0.065 0.000 2.044 283 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 283 K C 1.726 178.351 176.600 0.042 0.000 1.049 283 K CA 1.491 57.730 56.287 -0.080 0.000 0.927 283 K CB -0.176 32.184 32.500 -0.234 0.000 0.713 283 K HN 0.194 nan 8.250 nan 0.000 0.443 284 F N 0.132 120.090 119.950 0.012 0.000 2.604 284 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 284 F C 1.788 177.591 175.800 0.004 0.000 1.131 284 F CA 0.372 58.370 58.000 -0.003 0.000 1.457 284 F CB 0.281 39.259 39.000 -0.037 0.000 1.095 284 F HN 0.158 nan 8.300 nan 0.000 0.574 285 S N -0.310 115.505 115.700 0.192 0.000 2.602 285 S HA 0.278 4.748 4.470 -0.000 0.000 0.240 285 S C 0.134 174.788 174.600 0.091 0.000 0.992 285 S CA -0.477 57.800 58.200 0.127 0.000 0.971 285 S CB -0.762 62.510 63.200 0.120 0.000 0.855 285 S HN 0.078 nan 8.310 nan 0.000 0.481 286 L N 2.488 123.761 121.223 0.084 0.000 2.485 286 L HA 0.205 4.545 4.340 -0.000 0.000 0.275 286 L C 0.469 177.373 176.870 0.056 0.000 1.207 286 L CA -0.097 54.779 54.840 0.061 0.000 0.855 286 L CB -0.172 41.920 42.059 0.054 0.000 1.114 286 L HN 0.345 nan 8.230 nan 0.000 0.485 287 N N 0.630 119.358 118.700 0.047 0.000 2.740 287 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 287 N C -0.414 175.123 175.510 0.044 0.000 1.062 287 N CA 0.997 54.071 53.050 0.041 0.000 0.704 287 N CB -0.905 37.603 38.487 0.036 0.000 0.968 287 N HN 0.718 nan 8.380 nan 0.000 0.547 288 T N -0.453 114.133 114.554 0.054 0.000 2.916 288 T HA 0.395 4.745 4.350 -0.000 0.000 0.305 288 T C -1.924 172.821 174.700 0.076 0.000 1.119 288 T CA -0.807 61.328 62.100 0.058 0.000 1.008 288 T CB 2.442 71.349 68.868 0.065 0.000 1.129 288 T HN -0.257 nan 8.240 nan 0.000 0.480 289 P HA 0.142 nan 4.420 nan 0.000 0.245 289 P C 0.182 177.606 177.300 0.208 0.000 1.212 289 P CA -0.173 62.998 63.100 0.118 0.000 0.774 289 P CB 0.213 31.964 31.700 0.085 0.000 0.999 290 L N 1.455 122.791 121.223 0.187 0.000 2.513 290 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 290 L C 0.241 177.255 176.870 0.239 0.000 1.187 290 L CA 0.808 55.840 54.840 0.320 0.000 0.895 290 L CB -0.058 42.122 42.059 0.201 0.000 1.147 290 L HN -0.046 nan 8.230 nan 0.000 0.483 291 R N 3.417 124.029 120.500 0.187 0.000 2.338 291 R HA 0.435 4.775 4.340 -0.000 0.000 0.317 291 R C -0.684 175.574 176.300 -0.069 0.000 0.968 291 R CA -0.398 55.666 56.100 -0.060 0.000 0.849 291 R CB 1.715 31.864 30.300 -0.253 0.000 1.128 291 R HN 0.624 nan 8.270 nan 0.000 0.448 292 S N 1.185 116.873 115.700 -0.019 0.000 2.578 292 S HA 0.620 5.090 4.470 -0.000 0.000 0.301 292 S C -0.495 174.094 174.600 -0.020 0.000 1.091 292 S CA -0.472 57.729 58.200 0.001 0.000 1.032 292 S CB 1.604 64.825 63.200 0.035 0.000 1.064 292 S HN 0.593 nan 8.310 nan 0.000 0.508 293 C N 1.390 120.685 119.300 -0.010 0.000 3.080 293 C HA 0.888 5.348 4.460 -0.000 0.000 0.307 293 C C -0.312 174.682 174.990 0.007 0.000 1.311 293 C CA -0.563 58.447 59.018 -0.013 0.000 1.533 293 C CB 1.669 29.391 27.740 -0.029 0.000 1.970 293 C HN 0.670 nan 8.230 nan 0.000 0.467 294 V N 1.662 121.577 119.914 0.001 0.000 2.841 294 V HA 0.899 5.019 4.120 -0.000 0.000 0.310 294 V C -1.486 174.566 176.094 -0.070 0.000 1.090 294 V CA -0.218 62.092 62.300 0.017 0.000 0.930 294 V CB 2.159 34.041 31.823 0.099 0.000 1.014 294 V HN 0.711 nan 8.190 nan 0.000 0.425 295 V N 7.175 127.035 119.914 -0.090 0.000 2.733 295 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 295 V C -1.390 174.592 176.094 -0.187 0.000 1.084 295 V CA -0.429 61.703 62.300 -0.280 0.000 0.905 295 V CB 1.840 33.467 31.823 -0.327 0.000 1.010 295 V HN 1.067 nan 8.190 nan 0.000 0.424 296 Y N 1.929 122.101 120.300 -0.214 0.000 2.656 296 Y HA 0.844 5.394 4.550 -0.000 0.000 0.334 296 Y C 0.296 176.103 175.900 -0.155 0.000 1.179 296 Y CA -0.882 57.112 58.100 -0.176 0.000 1.050 296 Y CB 0.822 39.217 38.460 -0.109 0.000 1.308 296 Y HN 0.771 nan 8.280 nan 0.000 0.456 297 G N 0.172 109.051 108.800 0.131 0.000 2.690 297 G HA2 0.387 4.347 3.960 -0.000 0.000 0.239 297 G HA3 0.387 4.347 3.960 -0.000 0.000 0.239 297 G C 1.004 175.989 174.900 0.141 0.000 1.233 297 G CA 0.236 45.385 45.100 0.082 0.000 0.847 297 G HN 2.096 nan 8.290 nan 0.000 0.588 298 G N -0.378 108.467 108.800 0.076 0.000 2.284 298 G HA2 0.089 4.049 3.960 -0.000 0.000 0.261 298 G HA3 0.089 4.049 3.960 -0.000 0.000 0.261 298 G C 1.044 175.976 174.900 0.053 0.000 0.997 298 G CA 1.124 46.271 45.100 0.078 0.000 0.621 298 G HN 2.402 nan 8.290 nan 0.000 0.534 299 A N 0.160 122.977 122.820 -0.004 0.000 2.555 299 A HA 0.164 4.484 4.320 -0.000 0.000 0.239 299 A C 1.139 178.712 177.584 -0.018 0.000 1.105 299 A CA 1.714 53.693 52.037 -0.097 0.000 0.993 299 A CB 0.136 19.054 19.000 -0.136 0.000 0.894 299 A HN 0.505 nan 8.150 nan 0.000 0.446 300 D N 0.255 120.636 120.400 -0.031 0.000 2.349 300 D HA 0.195 4.835 4.640 -0.000 0.000 0.215 300 D C 1.259 177.606 176.300 0.078 0.000 1.016 300 D CA 1.264 55.269 54.000 0.008 0.000 0.870 300 D CB 0.067 40.844 40.800 -0.039 0.000 0.917 300 D HN 0.794 nan 8.370 nan 0.000 0.524 301 T N -1.064 113.545 114.554 0.091 0.000 9.545 301 T HA -0.283 4.067 4.350 -0.000 0.000 0.344 301 T C 1.155 175.926 174.700 0.119 0.000 1.908 301 T CA 1.406 63.577 62.100 0.118 0.000 3.011 301 T CB -1.422 67.500 68.868 0.090 0.000 2.298 301 T HN 0.293 nan 8.240 nan 0.000 0.992 302 H N 1.295 120.358 119.070 -0.011 0.000 2.489 302 H HA 0.008 4.564 4.556 -0.000 0.000 0.293 302 H C 2.333 177.646 175.328 -0.025 0.000 1.066 302 H CA 1.905 57.940 56.048 -0.022 0.000 1.305 302 H CB -0.118 29.631 29.762 -0.022 0.000 1.386 302 H HN 0.703 nan 8.280 nan 0.000 0.551 303 S N -0.575 115.179 115.700 0.090 0.000 2.383 303 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 303 S C 2.037 176.679 174.600 0.070 0.000 1.026 303 S CA 1.163 59.391 58.200 0.047 0.000 0.981 303 S CB -0.219 62.976 63.200 -0.009 0.000 0.818 303 S HN 0.557 nan 8.310 nan 0.000 0.472 304 Q N 0.717 120.560 119.800 0.072 0.000 2.364 304 Q HA 0.105 4.445 4.340 -0.000 0.000 0.209 304 Q C 1.212 177.144 176.000 -0.113 0.000 0.977 304 Q CA 0.986 56.740 55.803 -0.083 0.000 0.885 304 Q CB -0.195 28.410 28.738 -0.221 0.000 0.941 304 Q HN 0.724 nan 8.270 nan 0.000 0.464 305 I N -0.276 120.236 120.570 -0.096 0.000 3.914 305 I HA 0.128 4.298 4.170 -0.000 0.000 0.333 305 I C 1.429 177.478 176.117 -0.113 0.000 1.449 305 I CA -0.168 61.052 61.300 -0.132 0.000 1.135 305 I CB 0.315 38.194 38.000 -0.202 0.000 1.073 305 I HN -0.013 nan 8.210 nan 0.000 0.401 306 R N 1.392 121.845 120.500 -0.079 0.000 2.225 306 R HA 0.052 4.392 4.340 -0.000 0.000 0.194 306 R C 1.761 178.002 176.300 -0.098 0.000 0.949 306 R CA 1.021 57.077 56.100 -0.074 0.000 1.088 306 R CB 0.201 30.481 30.300 -0.034 0.000 1.106 306 R HN 0.209 nan 8.270 nan 0.000 0.566 307 E N -0.359 119.793 120.200 -0.079 0.000 2.102 307 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 307 E C 1.813 178.330 176.600 -0.139 0.000 0.971 307 E CA 0.930 57.273 56.400 -0.095 0.000 0.821 307 E CB -0.726 28.952 29.700 -0.037 0.000 0.777 307 E HN -0.012 nan 8.360 nan 0.000 0.460 308 V N 0.866 120.702 119.914 -0.131 0.000 2.217 308 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 308 V C 1.331 177.317 176.094 -0.179 0.000 1.050 308 V CA 1.931 64.154 62.300 -0.128 0.000 1.007 308 V CB -0.644 31.110 31.823 -0.115 0.000 0.639 308 V HN 0.322 nan 8.190 nan 0.000 0.452 309 Q N -0.416 119.260 119.800 -0.206 0.000 2.395 309 Q HA 0.113 4.453 4.340 -0.000 0.000 0.271 309 Q C 0.192 175.812 176.000 -0.634 0.000 1.026 309 Q CA 0.205 55.810 55.803 -0.330 0.000 0.900 309 Q CB -0.070 28.552 28.738 -0.193 0.000 1.266 309 Q HN 0.426 nan 8.270 nan 0.000 0.430 310 M N 2.157 120.879 119.600 -1.464 0.000 2.303 310 M HA -0.162 4.318 4.480 -0.000 0.000 0.189 310 M C -0.160 175.678 176.300 -0.770 0.000 0.688 310 M CA 1.075 55.523 55.300 -1.420 0.000 0.479 310 M CB -1.216 31.070 32.600 -0.524 0.000 1.094 310 M HN 0.751 nan 8.290 nan 0.000 0.907 311 G N 2.583 110.978 108.800 -0.675 0.000 2.093 311 G HA2 0.134 4.094 3.960 -0.000 0.000 0.257 311 G HA3 0.134 4.094 3.960 -0.000 0.000 0.257 311 G C 0.790 175.509 174.900 -0.301 0.000 1.004 311 G CA -0.118 44.844 45.100 -0.231 0.000 0.949 311 G HN 1.483 nan 8.290 nan 0.000 0.400 312 C N 3.392 122.528 119.300 -0.272 0.000 2.604 312 C HA 0.484 4.944 4.460 -0.000 0.000 0.396 312 C C 1.280 176.107 174.990 -0.271 0.000 1.282 312 C CA -1.024 57.787 59.018 -0.346 0.000 2.292 312 C CB 0.482 28.125 27.740 -0.162 0.000 2.633 312 C HN 0.794 nan 8.230 nan 0.000 0.620 313 H N 0.816 119.925 119.070 0.066 0.000 2.516 313 H HA 0.250 4.806 4.556 -0.000 0.000 0.284 313 H C 0.341 175.729 175.328 0.099 0.000 0.999 313 H CA 0.215 56.320 56.048 0.095 0.000 1.303 313 H CB -0.015 29.806 29.762 0.099 0.000 1.452 313 H HN 0.499 nan 8.280 nan 0.000 0.530 314 L N 2.345 123.661 121.223 0.154 0.000 2.305 314 L HA 0.366 4.706 4.340 -0.000 0.000 0.284 314 L C -0.907 176.006 176.870 0.071 0.000 1.013 314 L CA -0.404 54.509 54.840 0.122 0.000 0.819 314 L CB 1.341 43.472 42.059 0.120 0.000 1.227 314 L HN 0.102 nan 8.230 nan 0.000 0.417 315 L N 6.180 127.444 121.223 0.069 0.000 2.325 315 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 315 L C -1.156 175.732 176.870 0.031 0.000 1.004 315 L CA -0.554 54.309 54.840 0.039 0.000 0.823 315 L CB 2.006 44.086 42.059 0.034 0.000 1.236 315 L HN 0.373 nan 8.230 nan 0.000 0.415 316 V N 4.454 124.383 119.914 0.025 0.000 2.417 316 V HA 0.891 5.011 4.120 -0.000 0.000 0.291 316 V C 0.022 176.118 176.094 0.003 0.000 1.024 316 V CA -0.329 61.984 62.300 0.022 0.000 0.861 316 V CB 1.171 33.021 31.823 0.045 0.000 0.985 316 V HN 0.910 nan 8.190 nan 0.000 0.436 317 A N 3.232 126.035 122.820 -0.029 0.000 2.601 317 A HA 0.782 5.102 4.320 -0.000 0.000 0.291 317 A C -0.439 177.077 177.584 -0.113 0.000 1.075 317 A CA -0.596 51.405 52.037 -0.060 0.000 0.671 317 A CB 1.586 20.524 19.000 -0.103 0.000 1.277 317 A HN 0.554 nan 8.150 nan 0.000 0.417 318 T N 2.507 116.977 114.554 -0.141 0.000 2.897 318 T HA 0.418 4.768 4.350 -0.000 0.000 0.294 318 T C -1.741 172.738 174.700 -0.368 0.000 1.004 318 T CA -0.736 61.205 62.100 -0.265 0.000 1.106 318 T CB 1.145 69.903 68.868 -0.184 0.000 0.949 318 T HN 0.410 nan 8.240 nan 0.000 0.520 319 P HA -0.051 nan 4.420 nan 0.000 0.214 319 P C 1.706 178.831 177.300 -0.292 0.000 1.163 319 P CA 0.877 63.692 63.100 -0.475 0.000 0.883 319 P CB -0.081 31.232 31.700 -0.646 0.000 0.788 320 G N -0.272 108.356 108.800 -0.288 0.000 2.442 320 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 320 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 320 G C 1.887 176.753 174.900 -0.057 0.000 1.141 320 G CA 0.482 45.583 45.100 0.002 0.000 0.763 320 G HN 0.110 nan 8.290 nan 0.000 0.554 321 R N -0.249 120.162 120.500 -0.148 0.000 2.073 321 R HA 0.068 4.408 4.340 -0.000 0.000 0.229 321 R C 2.508 178.623 176.300 -0.308 0.000 1.120 321 R CA 0.817 56.768 56.100 -0.249 0.000 0.967 321 R CB -0.916 29.184 30.300 -0.332 0.000 0.862 321 R HN 0.414 nan 8.270 nan 0.000 0.436 322 L N 0.788 121.866 121.223 -0.241 0.000 1.989 322 L HA -0.156 4.183 4.340 -0.000 0.000 0.211 322 L C 2.240 179.091 176.870 -0.032 0.000 1.071 322 L CA 1.642 56.391 54.840 -0.151 0.000 0.749 322 L CB -0.871 41.113 42.059 -0.126 0.000 0.890 322 L HN -0.094 nan 8.230 nan 0.000 0.431 323 V N 0.295 120.191 119.914 -0.031 0.000 2.252 323 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 323 V C 2.376 178.508 176.094 0.063 0.000 1.056 323 V CA 2.160 64.470 62.300 0.017 0.000 1.022 323 V CB -1.013 30.822 31.823 0.020 0.000 0.641 323 V HN 0.476 nan 8.190 nan 0.000 0.445 324 D N -0.412 120.032 120.400 0.074 0.000 2.123 324 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 324 D C 1.956 178.411 176.300 0.258 0.000 0.992 324 D CA 1.322 55.406 54.000 0.140 0.000 0.833 324 D CB -0.351 40.533 40.800 0.140 0.000 0.954 324 D HN 0.407 nan 8.370 nan 0.000 0.455 325 F N 0.717 120.646 119.950 -0.034 0.000 2.293 325 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 325 F C 2.351 178.122 175.800 -0.048 0.000 1.086 325 F CA 0.012 57.984 58.000 -0.047 0.000 1.375 325 F CB -0.504 38.460 39.000 -0.061 0.000 1.045 325 F HN -0.028 nan 8.300 nan 0.000 0.516 326 I N -0.523 120.137 120.570 0.149 0.000 2.333 326 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 326 I C 1.948 178.088 176.117 0.039 0.000 1.106 326 I CA 1.031 62.369 61.300 0.062 0.000 1.411 326 I CB -0.449 37.578 38.000 0.045 0.000 1.082 326 I HN 0.072 nan 8.210 nan 0.000 0.420 327 E N 0.970 121.200 120.200 0.051 0.000 2.338 327 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 327 E C 1.355 177.965 176.600 0.017 0.000 1.007 327 E CA 0.724 57.145 56.400 0.035 0.000 0.849 327 E CB 0.029 29.755 29.700 0.042 0.000 0.774 327 E HN 0.413 nan 8.360 nan 0.000 0.506 328 K N 0.757 121.160 120.400 0.005 0.000 2.397 328 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 328 K C 0.063 176.625 176.600 -0.064 0.000 1.022 328 K CA -0.145 56.121 56.287 -0.036 0.000 1.141 328 K CB 0.179 32.637 32.500 -0.070 0.000 0.857 328 K HN -0.028 nan 8.250 nan 0.000 0.514 329 N N 1.373 120.046 118.700 -0.045 0.000 2.721 329 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 329 N C 0.066 175.506 175.510 -0.116 0.000 1.072 329 N CA 0.833 53.847 53.050 -0.060 0.000 0.710 329 N CB -0.558 37.909 38.487 -0.033 0.000 0.993 329 N HN 0.071 nan 8.380 nan 0.000 0.547 330 K N -0.307 120.001 120.400 -0.154 0.000 2.276 330 K HA 0.423 4.743 4.320 -0.000 0.000 0.198 330 K C 0.451 176.935 176.600 -0.194 0.000 1.052 330 K CA 0.812 56.960 56.287 -0.232 0.000 0.984 330 K CB 0.579 32.812 32.500 -0.445 0.000 0.836 330 K HN 0.475 nan 8.250 nan 0.000 0.490 331 I N -0.388 120.112 120.570 -0.116 0.000 2.608 331 I HA 0.271 4.441 4.170 -0.000 0.000 0.295 331 I C -0.841 175.207 176.117 -0.115 0.000 1.049 331 I CA -0.886 60.355 61.300 -0.099 0.000 1.063 331 I CB 2.259 40.285 38.000 0.043 0.000 1.248 331 I HN -0.195 nan 8.210 nan 0.000 0.424 332 S N 5.278 120.870 115.700 -0.180 0.000 2.571 332 S HA 0.556 5.026 4.470 -0.000 0.000 0.284 332 S C 0.114 174.766 174.600 0.087 0.000 1.128 332 S CA -0.637 57.526 58.200 -0.061 0.000 0.970 332 S CB 1.279 64.413 63.200 -0.110 0.000 1.039 332 S HN 0.594 nan 8.310 nan 0.000 0.485 333 L N 3.952 125.243 121.223 0.114 0.000 2.607 333 L HA 0.289 4.629 4.340 -0.000 0.000 0.228 333 L C 2.093 179.059 176.870 0.160 0.000 1.123 333 L CA -0.021 54.898 54.840 0.131 0.000 0.890 333 L CB -0.262 41.835 42.059 0.063 0.000 1.103 333 L HN 0.701 nan 8.230 nan 0.000 0.468 334 E N 1.127 121.452 120.200 0.209 0.000 2.108 334 E HA -0.234 4.116 4.350 -0.000 0.000 0.203 334 E C 1.346 177.887 176.600 -0.099 0.000 1.022 334 E CA 1.855 58.283 56.400 0.047 0.000 0.823 334 E CB -0.104 29.629 29.700 0.054 0.000 0.744 334 E HN 0.485 nan 8.360 nan 0.000 0.456 335 F N -0.504 119.533 119.950 0.145 0.000 2.727 335 F HA 0.135 4.662 4.527 -0.000 0.000 0.302 335 F C 1.043 176.897 175.800 0.090 0.000 1.097 335 F CA -0.543 57.515 58.000 0.096 0.000 1.330 335 F CB -0.037 39.021 39.000 0.097 0.000 1.084 335 F HN -0.067 nan 8.300 nan 0.000 0.578 336 C N 1.996 121.438 119.300 0.238 0.000 2.627 336 C HA 0.128 4.588 4.460 -0.000 0.000 0.404 336 C C 1.693 176.719 174.990 0.060 0.000 1.340 336 C CA -0.255 58.862 59.018 0.166 0.000 1.758 336 C CB -0.482 27.338 27.740 0.134 0.000 2.501 336 C HN 0.490 nan 8.230 nan 0.000 0.588 337 K N 3.424 123.834 120.400 0.018 0.000 2.141 337 K HA 0.168 4.488 4.320 -0.000 0.000 0.202 337 K C -0.406 175.977 176.600 -0.361 0.000 1.045 337 K CA 1.211 57.348 56.287 -0.250 0.000 0.971 337 K CB -0.036 32.166 32.500 -0.496 0.000 0.795 337 K HN 0.745 nan 8.250 nan 0.000 0.459 338 Y N 0.155 120.472 120.300 0.028 0.000 2.360 338 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 338 Y C -0.091 175.810 175.900 0.002 0.000 1.039 338 Y CA -1.125 56.983 58.100 0.015 0.000 1.109 338 Y CB 1.149 39.621 38.460 0.020 0.000 1.201 338 Y HN -0.192 nan 8.280 nan 0.000 0.458 339 I N 3.611 124.257 120.570 0.126 0.000 2.478 339 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 339 I C -1.325 174.791 176.117 -0.002 0.000 1.042 339 I CA -0.908 60.412 61.300 0.034 0.000 1.067 339 I CB 1.848 39.840 38.000 -0.013 0.000 1.233 339 I HN 0.298 nan 8.210 nan 0.000 0.431 340 V N 7.199 127.070 119.914 -0.072 0.000 2.487 340 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 340 V C -0.511 175.503 176.094 -0.133 0.000 1.028 340 V CA -0.597 61.614 62.300 -0.150 0.000 0.860 340 V CB 2.090 33.626 31.823 -0.478 0.000 0.991 340 V HN 0.385 nan 8.190 nan 0.000 0.427 341 L N 4.248 125.445 121.223 -0.043 0.000 2.283 341 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 341 L C -0.085 176.825 176.870 0.066 0.000 1.033 341 L CA 0.127 54.959 54.840 -0.014 0.000 0.848 341 L CB 0.870 42.928 42.059 -0.002 0.000 1.226 341 L HN 0.541 nan 8.230 nan 0.000 0.429 342 D N 3.573 123.982 120.400 0.013 0.000 2.249 342 D HA 0.195 4.835 4.640 -0.000 0.000 0.246 342 D C 0.183 176.544 176.300 0.101 0.000 1.114 342 D CA 0.026 54.071 54.000 0.075 0.000 0.854 342 D CB 0.758 41.570 40.800 0.021 0.000 1.132 342 D HN 0.554 nan 8.370 nan 0.000 0.461 343 E N 1.668 121.961 120.200 0.155 0.000 2.416 343 E HA -0.266 4.084 4.350 -0.000 0.000 0.249 343 E C 0.677 177.351 176.600 0.123 0.000 1.124 343 E CA 0.462 56.942 56.400 0.133 0.000 0.732 343 E CB -1.445 28.314 29.700 0.099 0.000 1.286 343 E HN 0.521 nan 8.360 nan 0.000 0.394 344 A N 0.371 123.270 122.820 0.132 0.000 2.139 344 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 344 A C 1.853 179.508 177.584 0.118 0.000 1.159 344 A CA 1.889 53.994 52.037 0.114 0.000 0.662 344 A CB -0.147 18.921 19.000 0.113 0.000 0.796 344 A HN 0.479 nan 8.150 nan 0.000 0.463 345 D N -0.127 120.349 120.400 0.126 0.000 2.137 345 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 345 D C 2.093 178.451 176.300 0.096 0.000 0.993 345 D CA 1.267 55.336 54.000 0.114 0.000 0.846 345 D CB -0.161 40.711 40.800 0.120 0.000 0.990 345 D HN 0.275 nan 8.370 nan 0.000 0.448 346 R N -0.194 120.364 120.500 0.098 0.000 2.115 346 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 346 R C 2.439 178.816 176.300 0.127 0.000 1.111 346 R CA 0.409 56.565 56.100 0.093 0.000 0.976 346 R CB -0.689 29.664 30.300 0.090 0.000 0.870 346 R HN 0.358 nan 8.270 nan 0.000 0.445 347 M N 0.294 119.993 119.600 0.165 0.000 2.073 347 M HA -0.214 4.266 4.480 -0.000 0.000 0.258 347 M C 1.836 178.272 176.300 0.228 0.000 1.070 347 M CA 1.698 57.162 55.300 0.273 0.000 1.103 347 M CB -0.216 32.497 32.600 0.188 0.000 1.321 347 M HN -0.010 nan 8.290 nan 0.000 0.405 348 L N 0.075 121.378 121.223 0.133 0.000 2.131 348 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 348 L C 1.855 178.736 176.870 0.018 0.000 1.092 348 L CA 1.755 56.642 54.840 0.079 0.000 0.759 348 L CB -1.068 41.030 42.059 0.066 0.000 0.903 348 L HN 0.300 nan 8.230 nan 0.000 0.435 349 D N -1.183 119.228 120.400 0.020 0.000 2.264 349 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 349 D C 2.048 178.306 176.300 -0.070 0.000 0.966 349 D CA 0.952 54.944 54.000 -0.014 0.000 0.864 349 D CB 0.001 40.805 40.800 0.007 0.000 0.933 349 D HN 0.358 nan 8.370 nan 0.000 0.499 350 M N -0.839 118.693 119.600 -0.113 0.000 2.495 350 M HA 0.175 4.655 4.480 -0.000 0.000 0.237 350 M C 0.900 176.874 176.300 -0.544 0.000 1.131 350 M CA 0.259 55.381 55.300 -0.296 0.000 1.032 350 M CB 0.791 33.220 32.600 -0.285 0.000 1.513 350 M HN 0.021 nan 8.290 nan 0.000 0.488 351 G N 0.502 109.103 108.800 -0.332 0.000 2.149 351 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 351 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 351 G C 0.185 174.940 174.900 -0.242 0.000 1.018 351 G CA -0.342 44.596 45.100 -0.269 0.000 0.728 351 G HN 0.559 nan 8.290 nan 0.000 0.508 352 F N 0.062 120.017 119.950 0.008 0.000 2.692 352 F HA 0.209 4.736 4.527 -0.000 0.000 0.303 352 F C 2.123 177.926 175.800 0.006 0.000 1.114 352 F CA 0.319 58.321 58.000 0.003 0.000 1.361 352 F CB 0.330 39.328 39.000 -0.003 0.000 1.063 352 F HN 0.258 nan 8.300 nan 0.000 0.550 353 E N 1.968 122.262 120.200 0.156 0.000 2.023 353 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 353 E C -0.671 176.001 176.600 0.120 0.000 1.003 353 E CA 1.701 58.177 56.400 0.125 0.000 0.809 353 E CB -1.217 28.540 29.700 0.095 0.000 0.755 353 E HN 0.211 nan 8.360 nan 0.000 0.449 354 P HA -0.190 nan 4.420 nan 0.000 0.213 354 P C 1.405 178.758 177.300 0.088 0.000 1.170 354 P CA 2.134 65.290 63.100 0.092 0.000 0.902 354 P CB -0.292 31.452 31.700 0.073 0.000 0.789 355 Q N -0.719 119.146 119.800 0.108 0.000 2.291 355 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 355 Q C 2.157 178.166 176.000 0.016 0.000 0.976 355 Q CA 1.323 57.171 55.803 0.076 0.000 0.875 355 Q CB -1.302 27.503 28.738 0.112 0.000 0.927 355 Q HN 0.374 nan 8.270 nan 0.000 0.450 356 I N 0.684 121.263 120.570 0.015 0.000 2.333 356 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 356 I C 2.857 178.871 176.117 -0.173 0.000 1.106 356 I CA 0.733 61.979 61.300 -0.090 0.000 1.411 356 I CB -0.224 37.728 38.000 -0.080 0.000 1.082 356 I HN 0.139 nan 8.210 nan 0.000 0.420 357 R N 1.412 121.886 120.500 -0.045 0.000 2.083 357 R HA -0.250 4.090 4.340 -0.000 0.000 0.237 357 R C 2.333 178.643 176.300 0.016 0.000 1.137 357 R CA 1.873 58.005 56.100 0.054 0.000 0.951 357 R CB -0.139 30.305 30.300 0.240 0.000 0.851 357 R HN 0.185 nan 8.270 nan 0.000 0.434 358 K N 0.305 120.717 120.400 0.021 0.000 2.057 358 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 358 K C 2.076 178.667 176.600 -0.015 0.000 1.049 358 K CA 1.661 57.959 56.287 0.019 0.000 0.931 358 K CB -0.101 32.415 32.500 0.026 0.000 0.714 358 K HN 0.192 nan 8.250 nan 0.000 0.440 359 I N 1.085 121.623 120.570 -0.053 0.000 2.179 359 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 359 I C 2.275 178.340 176.117 -0.086 0.000 1.088 359 I CA 1.051 62.310 61.300 -0.068 0.000 1.357 359 I CB -0.260 37.682 38.000 -0.096 0.000 1.051 359 I HN 0.209 nan 8.210 nan 0.000 0.409 360 I N 0.783 121.253 120.570 -0.167 0.000 2.208 360 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 360 I C 2.478 178.574 176.117 -0.035 0.000 1.097 360 I CA 1.867 63.063 61.300 -0.173 0.000 1.363 360 I CB -0.736 37.003 38.000 -0.436 0.000 1.051 360 I HN 0.368 nan 8.210 nan 0.000 0.413 361 E N 0.443 120.648 120.200 0.009 0.000 2.077 361 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 361 E C 2.003 178.616 176.600 0.022 0.000 0.989 361 E CA 1.121 57.549 56.400 0.046 0.000 0.800 361 E CB -0.100 29.638 29.700 0.064 0.000 0.746 361 E HN 0.299 nan 8.360 nan 0.000 0.452 362 E N 0.407 120.613 120.200 0.011 0.000 2.209 362 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 362 E C 1.643 178.249 176.600 0.011 0.000 0.993 362 E CA 1.315 57.724 56.400 0.014 0.000 0.819 362 E CB 0.052 29.761 29.700 0.014 0.000 0.745 362 E HN 0.221 nan 8.360 nan 0.000 0.477 363 S N -1.179 114.521 115.700 0.001 0.000 2.557 363 S HA 0.138 4.608 4.470 -0.000 0.000 0.223 363 S C 0.808 175.399 174.600 -0.015 0.000 0.969 363 S CA -0.276 57.923 58.200 -0.002 0.000 0.927 363 S CB 0.133 63.331 63.200 -0.004 0.000 0.806 363 S HN 0.053 nan 8.310 nan 0.000 0.489 364 N N 1.021 119.716 118.700 -0.008 0.000 2.553 364 N HA 0.376 5.116 4.740 -0.000 0.000 0.298 364 N C -0.808 174.693 175.510 -0.014 0.000 1.596 364 N CA -0.326 52.718 53.050 -0.010 0.000 0.910 364 N CB 0.002 38.499 38.487 0.016 0.000 1.336 364 N HN 0.249 nan 8.380 nan 0.000 0.497 365 M N -0.091 119.493 119.600 -0.027 0.000 2.227 365 M HA 0.491 4.971 4.480 -0.000 0.000 0.316 365 M C -1.903 174.368 176.300 -0.048 0.000 1.144 365 M CA -2.188 53.094 55.300 -0.029 0.000 1.121 365 M CB -0.719 31.861 32.600 -0.033 0.000 1.440 365 M HN -0.024 nan 8.290 nan 0.000 0.473 366 P HA 0.285 nan 4.420 nan 0.000 0.266 366 P C -0.836 176.419 177.300 -0.075 0.000 1.195 366 P CA 0.024 63.093 63.100 -0.052 0.000 0.768 366 P CB 0.568 32.243 31.700 -0.040 0.000 0.838 367 S N 0.223 115.875 115.700 -0.080 0.000 2.663 367 S HA 0.479 4.949 4.470 -0.000 0.000 0.264 367 S C 0.385 174.934 174.600 -0.085 0.000 1.112 367 S CA -0.304 57.836 58.200 -0.099 0.000 0.823 367 S CB 0.548 63.661 63.200 -0.144 0.000 1.111 367 S HN 0.421 nan 8.310 nan 0.000 0.476 368 G N -0.121 108.629 108.800 -0.084 0.000 3.284 368 G HA2 0.421 4.381 3.960 -0.000 0.000 0.236 368 G HA3 0.421 4.381 3.960 -0.000 0.000 0.236 368 G C 0.032 174.892 174.900 -0.067 0.000 1.158 368 G CA -0.252 44.809 45.100 -0.065 0.000 0.774 368 G HN 0.649 nan 8.290 nan 0.000 0.545 369 I N 1.080 121.600 120.570 -0.083 0.000 2.396 369 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 369 I C -0.456 175.599 176.117 -0.102 0.000 0.999 369 I CA -0.790 60.460 61.300 -0.083 0.000 1.310 369 I CB 1.329 39.277 38.000 -0.087 0.000 1.404 369 I HN -0.096 nan 8.210 nan 0.000 0.496 370 N N 6.937 125.568 118.700 -0.115 0.000 2.482 370 N HA 0.221 4.961 4.740 -0.000 0.000 0.242 370 N C -0.328 175.076 175.510 -0.177 0.000 1.100 370 N CA -0.320 52.649 53.050 -0.135 0.000 0.946 370 N CB 0.666 39.070 38.487 -0.139 0.000 1.227 370 N HN 0.433 nan 8.380 nan 0.000 0.508 371 R N 1.062 121.471 120.500 -0.151 0.000 2.582 371 R HA 0.202 4.542 4.340 -0.000 0.000 0.271 371 R C 0.211 176.436 176.300 -0.124 0.000 1.078 371 R CA -0.006 55.999 56.100 -0.159 0.000 1.127 371 R CB 0.863 31.103 30.300 -0.099 0.000 1.038 371 R HN 0.446 nan 8.270 nan 0.000 0.500 372 Q N 0.753 120.481 119.800 -0.120 0.000 2.271 372 Q HA 0.292 4.631 4.340 -0.000 0.000 0.268 372 Q C -1.522 174.509 176.000 0.053 0.000 1.021 372 Q CA -0.465 55.336 55.803 -0.004 0.000 0.802 372 Q CB 2.163 30.919 28.738 0.030 0.000 1.282 372 Q HN 0.591 nan 8.270 nan 0.000 0.431 373 T N 4.381 118.979 114.554 0.073 0.000 2.797 373 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 373 T C -0.660 174.074 174.700 0.056 0.000 0.991 373 T CA -0.453 61.683 62.100 0.059 0.000 0.979 373 T CB 0.556 69.455 68.868 0.052 0.000 0.943 373 T HN 0.449 nan 8.240 nan 0.000 0.444 374 L N 3.154 124.398 121.223 0.035 0.000 2.386 374 L HA 0.677 5.017 4.340 -0.000 0.000 0.271 374 L C -0.561 176.280 176.870 -0.048 0.000 0.993 374 L CA -0.855 53.977 54.840 -0.014 0.000 0.819 374 L CB 2.020 44.134 42.059 0.093 0.000 1.294 374 L HN 0.426 nan 8.230 nan 0.000 0.414 375 M N 2.779 122.263 119.600 -0.193 0.000 2.326 375 M HA 0.557 5.037 4.480 -0.000 0.000 0.306 375 M C -1.558 174.569 176.300 -0.289 0.000 1.054 375 M CA -0.238 55.000 55.300 -0.103 0.000 0.922 375 M CB 2.384 34.957 32.600 -0.045 0.000 1.632 375 M HN 0.281 nan 8.290 nan 0.000 0.436 376 F N 0.723 120.701 119.950 0.046 0.000 2.507 376 F HA 0.690 5.217 4.527 -0.000 0.000 0.325 376 F C 0.074 175.931 175.800 0.096 0.000 1.116 376 F CA -0.705 57.346 58.000 0.084 0.000 0.930 376 F CB 2.190 41.261 39.000 0.119 0.000 1.146 376 F HN 0.427 nan 8.300 nan 0.000 0.447 377 S N 0.930 116.780 115.700 0.250 0.000 2.566 377 S HA 0.626 5.096 4.470 -0.000 0.000 0.273 377 S C 0.325 175.037 174.600 0.186 0.000 1.157 377 S CA -0.034 58.293 58.200 0.212 0.000 0.938 377 S CB 1.430 64.765 63.200 0.225 0.000 1.087 377 S HN 0.819 nan 8.310 nan 0.000 0.474 378 A N 2.882 125.797 122.820 0.158 0.000 2.019 378 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 378 A C 1.209 178.875 177.584 0.135 0.000 1.164 378 A CA 1.835 53.949 52.037 0.128 0.000 0.644 378 A CB -0.750 18.311 19.000 0.102 0.000 0.805 378 A HN 1.154 nan 8.150 nan 0.000 0.449 379 T N -6.114 108.539 114.554 0.166 0.000 2.916 379 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 379 T C -0.787 174.104 174.700 0.317 0.000 1.064 379 T CA -0.609 61.608 62.100 0.195 0.000 1.011 379 T CB 1.479 70.431 68.868 0.140 0.000 1.152 379 T HN 0.200 nan 8.240 nan 0.000 0.510 380 F N 2.252 122.267 119.950 0.109 0.000 2.542 380 F HA 0.482 5.009 4.527 -0.000 0.000 0.323 380 F C -2.648 173.193 175.800 0.069 0.000 1.411 380 F CA -2.583 55.486 58.000 0.116 0.000 1.124 380 F CB 0.021 39.144 39.000 0.204 0.000 1.331 380 F HN 0.375 nan 8.300 nan 0.000 0.560 381 P HA 0.122 nan 4.420 nan 0.000 0.274 381 P C 0.987 178.135 177.300 -0.253 0.000 1.260 381 P CA -0.217 62.820 63.100 -0.105 0.000 0.793 381 P CB 0.924 32.603 31.700 -0.035 0.000 1.048 382 K N 0.725 121.018 120.400 -0.178 0.000 2.074 382 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 382 K C 1.849 178.340 176.600 -0.182 0.000 1.048 382 K CA 2.059 58.232 56.287 -0.190 0.000 0.926 382 K CB -0.156 32.278 32.500 -0.109 0.000 0.713 382 K HN 0.609 nan 8.250 nan 0.000 0.444 383 E N 0.366 120.494 120.200 -0.120 0.000 2.118 383 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 383 E C 1.808 178.357 176.600 -0.084 0.000 0.992 383 E CA 1.156 57.510 56.400 -0.077 0.000 0.804 383 E CB -0.185 29.495 29.700 -0.033 0.000 0.741 383 E HN 0.194 nan 8.360 nan 0.000 0.458 384 I N 1.446 121.938 120.570 -0.129 0.000 2.286 384 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 384 I C 2.517 178.515 176.117 -0.200 0.000 1.104 384 I CA 1.187 62.433 61.300 -0.089 0.000 1.397 384 I CB -1.271 36.737 38.000 0.012 0.000 1.072 384 I HN 0.204 nan 8.210 nan 0.000 0.417 385 Q N 0.807 120.284 119.800 -0.538 0.000 2.112 385 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 385 Q C 2.172 178.059 176.000 -0.187 0.000 0.987 385 Q CA 1.748 57.223 55.803 -0.546 0.000 0.858 385 Q CB -0.111 28.260 28.738 -0.612 0.000 0.905 385 Q HN 0.477 nan 8.270 nan 0.000 0.420 386 K N 0.234 120.544 120.400 -0.149 0.000 2.155 386 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 386 K C 2.063 178.634 176.600 -0.048 0.000 1.052 386 K CA 0.594 56.830 56.287 -0.085 0.000 0.948 386 K CB -0.073 32.383 32.500 -0.073 0.000 0.728 386 K HN 0.238 nan 8.250 nan 0.000 0.448 387 L N 0.754 121.978 121.223 0.001 0.000 1.994 387 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 387 L C 2.461 179.396 176.870 0.108 0.000 1.071 387 L CA 1.346 56.256 54.840 0.116 0.000 0.745 387 L CB -0.457 41.682 42.059 0.133 0.000 0.892 387 L HN 0.175 nan 8.230 nan 0.000 0.431 388 A N -0.198 122.626 122.820 0.007 0.000 1.865 388 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 388 A C 2.421 179.908 177.584 -0.163 0.000 1.191 388 A CA 1.956 53.894 52.037 -0.164 0.000 0.623 388 A CB -0.950 17.880 19.000 -0.283 0.000 0.826 388 A HN 0.546 nan 8.150 nan 0.000 0.444 389 A N -0.373 122.424 122.820 -0.039 0.000 1.940 389 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 389 A C 1.793 179.349 177.584 -0.047 0.000 1.176 389 A CA 2.002 54.070 52.037 0.052 0.000 0.631 389 A CB -0.599 18.422 19.000 0.036 0.000 0.814 389 A HN 0.486 nan 8.150 nan 0.000 0.446 390 D N -1.116 119.182 120.400 -0.170 0.000 2.097 390 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 390 D C 0.930 176.863 176.300 -0.612 0.000 0.984 390 D CA 1.314 55.021 54.000 -0.488 0.000 0.826 390 D CB -0.195 40.144 40.800 -0.767 0.000 0.973 390 D HN 0.564 nan 8.370 nan 0.000 0.460 391 F N -0.553 119.401 119.950 0.007 0.000 2.746 391 F HA 0.302 4.829 4.527 -0.000 0.000 0.320 391 F C 0.525 176.345 175.800 0.033 0.000 1.097 391 F CA -0.320 57.691 58.000 0.019 0.000 1.195 391 F CB 0.581 39.584 39.000 0.004 0.000 1.056 391 F HN -0.277 nan 8.300 nan 0.000 0.562 392 L N 0.155 121.466 121.223 0.147 0.000 2.334 392 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 392 L C -1.146 175.948 176.870 0.374 0.000 1.036 392 L CA -1.116 53.813 54.840 0.148 0.000 0.807 392 L CB 1.529 43.437 42.059 -0.252 0.000 1.231 392 L HN 0.009 nan 8.230 nan 0.000 0.438 393 Y N 3.156 123.616 120.300 0.266 0.000 2.335 393 Y HA 0.255 4.805 4.550 -0.000 0.000 0.338 393 Y C 0.359 176.436 175.900 0.294 0.000 0.977 393 Y CA -0.863 57.381 58.100 0.239 0.000 1.114 393 Y CB 0.819 39.370 38.460 0.150 0.000 1.182 393 Y HN 0.606 nan 8.280 nan 0.000 0.463 394 N N 4.995 123.563 118.700 -0.220 0.000 2.722 394 N HA -0.311 4.429 4.740 -0.000 0.000 0.274 394 N C -1.224 174.404 175.510 0.196 0.000 0.987 394 N CA 1.439 54.390 53.050 -0.166 0.000 0.817 394 N CB -1.315 36.885 38.487 -0.478 0.000 0.921 394 N HN 0.730 nan 8.380 nan 0.000 0.565 395 Y N -1.571 118.803 120.300 0.124 0.000 2.326 395 Y HA 0.665 5.215 4.550 -0.000 0.000 0.324 395 Y C 0.882 176.837 175.900 0.091 0.000 1.291 395 Y CA -1.378 56.795 58.100 0.122 0.000 1.348 395 Y CB 0.648 39.175 38.460 0.112 0.000 1.294 395 Y HN 0.089 nan 8.280 nan 0.000 0.525 396 I N 3.362 124.076 120.570 0.241 0.000 2.301 396 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 396 I C -0.879 175.384 176.117 0.243 0.000 1.046 396 I CA -0.270 61.104 61.300 0.123 0.000 1.282 396 I CB 0.156 38.173 38.000 0.029 0.000 1.409 396 I HN 0.502 nan 8.210 nan 0.000 0.484 397 F N 9.548 129.527 119.950 0.048 0.000 2.404 397 F HA 0.582 5.109 4.527 -0.000 0.000 0.358 397 F C -0.131 175.623 175.800 -0.077 0.000 1.120 397 F CA -1.278 56.730 58.000 0.013 0.000 1.144 397 F CB 0.729 39.733 39.000 0.007 0.000 1.133 397 F HN 0.401 nan 8.300 nan 0.000 0.495 398 M N 5.348 124.624 119.600 -0.540 0.000 2.393 398 M HA 0.591 5.071 4.480 -0.000 0.000 0.299 398 M C -1.246 174.692 176.300 -0.604 0.000 1.103 398 M CA -0.652 54.331 55.300 -0.528 0.000 0.910 398 M CB 2.064 34.519 32.600 -0.243 0.000 1.659 398 M HN 0.507 nan 8.290 nan 0.000 0.445 399 T N 0.269 114.506 114.554 -0.528 0.000 2.841 399 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 399 T C -0.823 173.766 174.700 -0.185 0.000 1.000 399 T CA -0.720 61.165 62.100 -0.358 0.000 0.977 399 T CB 1.740 70.391 68.868 -0.361 0.000 0.979 399 T HN 0.599 nan 8.240 nan 0.000 0.446 400 V N 3.475 123.327 119.914 -0.103 0.000 2.407 400 V HA 0.790 4.909 4.120 -0.000 0.000 0.291 400 V C 1.039 177.116 176.094 -0.028 0.000 1.018 400 V CA 0.514 62.782 62.300 -0.054 0.000 0.842 400 V CB 0.314 32.125 31.823 -0.020 0.000 0.996 400 V HN 1.609 nan 8.190 nan 0.000 0.426 401 G N 4.773 113.557 108.800 -0.027 0.000 2.660 401 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.215 401 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.215 401 G C -0.407 174.490 174.900 -0.005 0.000 1.345 401 G CA -0.077 45.017 45.100 -0.010 0.000 0.877 401 G HN 1.007 nan 8.290 nan 0.000 0.549 402 R N 0.000 120.504 120.500 0.007 0.000 2.786 402 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 402 R CA 0.000 56.110 56.100 0.017 0.000 0.921 402 R CB 0.000 30.313 30.300 0.022 0.000 0.687 402 R HN 0.000 nan 8.270 nan 0.000 0.535