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 1rhk_1_A DATA FIRST_RESID 150 DATA SEQUENCE DNSYKMYXXX XPMGLCIIIN NKNFHGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDXHSKRSS FVCVLLSHGE EGIIFGTNXX DATA SEQUENCE XXXXGPVDLK KITNFFRGDR CRSLTGKPKL FIIQACRGTE LDCGIE 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 150 D HA 0.000 nan 4.640 nan 0.000 0.175 150 D C 0.000 176.274 176.300 -0.043 0.000 2.045 150 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 150 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 151 N N 0.861 119.532 118.700 -0.049 0.000 2.143 151 N HA 0.176 4.916 4.740 0.000 0.000 0.229 151 N C -1.001 174.449 175.510 -0.099 0.000 1.294 151 N CA -0.198 52.809 53.050 -0.072 0.000 0.883 151 N CB 0.516 38.976 38.487 -0.044 0.000 1.148 151 N HN 0.282 nan 8.380 nan 0.000 0.511 152 S N -0.774 114.876 115.700 -0.083 0.000 2.548 152 S HA 0.536 5.006 4.470 0.000 0.000 0.286 152 S C -0.889 173.685 174.600 -0.044 0.000 1.098 152 S CA -0.732 57.433 58.200 -0.059 0.000 0.930 152 S CB 1.106 64.318 63.200 0.019 0.000 1.070 152 S HN 0.051 nan 8.310 nan 0.000 0.480 153 Y N 1.882 122.218 120.300 0.060 0.000 2.620 153 Y HA 0.193 4.743 4.550 0.000 0.000 0.330 153 Y C 1.180 177.137 175.900 0.096 0.000 1.186 153 Y CA 0.244 58.393 58.100 0.081 0.000 1.467 153 Y CB 0.559 39.070 38.460 0.085 0.000 1.262 153 Y HN 0.711 nan 8.280 nan 0.000 0.550 154 K N 4.641 125.222 120.400 0.300 0.000 2.382 154 K HA 0.080 4.400 4.320 0.000 0.000 0.286 154 K C -0.845 175.929 176.600 0.290 0.000 1.062 154 K CA -0.110 56.313 56.287 0.226 0.000 1.000 154 K CB 0.068 32.688 32.500 0.201 0.000 0.954 154 K HN 0.548 nan 8.250 nan 0.000 0.470 155 M N 6.039 125.754 119.600 0.191 0.000 2.480 155 M HA 0.186 4.666 4.480 0.000 0.000 0.320 155 M C -1.201 175.172 176.300 0.121 0.000 1.141 155 M CA -0.437 54.969 55.300 0.176 0.000 1.102 155 M CB -0.907 31.765 32.600 0.121 0.000 1.249 155 M HN 0.635 nan 8.290 nan 0.000 0.446 162 M N -0.764 118.722 119.600 -0.191 0.000 2.615 162 M HA 0.433 4.913 4.480 0.000 0.000 0.262 162 M C 1.011 177.066 176.300 -0.408 0.000 1.198 162 M CA 1.743 56.798 55.300 -0.407 0.000 1.165 162 M CB -0.085 32.018 32.600 -0.828 0.000 1.310 162 M HN 0.141 nan 8.290 nan 0.000 0.494 163 G N 0.697 109.356 108.800 -0.236 0.000 2.343 163 G HA2 0.067 4.027 3.960 0.000 0.000 0.562 163 G HA3 0.067 4.027 3.960 0.000 0.000 0.562 163 G C -1.779 173.213 174.900 0.152 0.000 1.269 163 G CA -1.042 44.065 45.100 0.012 0.000 1.011 163 G HN 0.109 nan 8.290 nan 0.000 0.498 164 L N -0.366 121.000 121.223 0.238 0.000 2.379 164 L HA 0.744 5.084 4.340 0.000 0.000 0.269 164 L C 0.476 177.332 176.870 -0.024 0.000 1.084 164 L CA -0.420 54.524 54.840 0.173 0.000 0.802 164 L CB 1.602 43.824 42.059 0.273 0.000 1.175 164 L HN 1.086 nan 8.230 nan 0.000 0.448 165 C N 5.491 124.708 119.300 -0.139 0.000 2.547 165 C HA 0.529 4.989 4.460 0.000 0.000 0.327 165 C C -0.674 174.099 174.990 -0.360 0.000 1.076 165 C CA -0.846 57.900 59.018 -0.455 0.000 1.390 165 C CB -0.764 26.657 27.740 -0.533 0.000 1.918 165 C HN 0.492 nan 8.230 nan 0.000 0.438 166 I N 6.852 127.170 120.570 -0.419 0.000 2.325 166 I HA 0.373 4.543 4.170 0.000 0.000 0.291 166 I C 0.203 176.170 176.117 -0.249 0.000 1.019 166 I CA -0.258 60.904 61.300 -0.229 0.000 1.302 166 I CB 1.008 38.951 38.000 -0.095 0.000 1.401 166 I HN 0.554 nan 8.210 nan 0.000 0.485 167 I N 7.423 127.894 120.570 -0.165 0.000 2.354 167 I HA 0.378 4.548 4.170 0.000 0.000 0.286 167 I C -0.031 176.046 176.117 -0.067 0.000 1.007 167 I CA -0.423 60.797 61.300 -0.135 0.000 1.167 167 I CB 1.442 39.373 38.000 -0.115 0.000 1.320 167 I HN 0.332 nan 8.210 nan 0.000 0.458 168 I N 6.509 127.052 120.570 -0.044 0.000 2.307 168 I HA 0.218 4.388 4.170 0.000 0.000 0.289 168 I C 0.113 176.222 176.117 -0.013 0.000 1.021 168 I CA -0.193 61.099 61.300 -0.013 0.000 1.224 168 I CB 0.717 38.727 38.000 0.018 0.000 1.376 168 I HN 0.597 nan 8.210 nan 0.000 0.470 169 N N 7.109 125.796 118.700 -0.021 0.000 2.511 169 N HA 0.272 5.012 4.740 0.000 0.000 0.249 169 N C -1.077 174.408 175.510 -0.042 0.000 0.971 169 N CA -0.422 52.615 53.050 -0.022 0.000 0.938 169 N CB 0.745 39.219 38.487 -0.021 0.000 1.131 169 N HN 0.649 nan 8.380 nan 0.000 0.505 170 N N 3.101 121.773 118.700 -0.047 0.000 2.437 170 N HA 0.088 4.828 4.740 0.000 0.000 0.259 170 N C 0.543 175.990 175.510 -0.104 0.000 0.983 170 N CA -0.329 52.630 53.050 -0.150 0.000 0.937 170 N CB 2.061 40.425 38.487 -0.205 0.000 1.122 170 N HN 0.563 nan 8.380 nan 0.000 0.499 171 K N 1.932 122.255 120.400 -0.128 0.000 2.403 171 K HA 0.172 4.492 4.320 0.000 0.000 0.199 171 K C -0.430 176.207 176.600 0.060 0.000 1.199 171 K CA 0.257 56.550 56.287 0.009 0.000 0.924 171 K CB 0.571 33.076 32.500 0.007 0.000 1.137 171 K HN 0.434 nan 8.250 nan 0.000 0.510 172 N N 0.987 119.628 118.700 -0.099 0.000 2.443 172 N HA 0.232 4.972 4.740 0.000 0.000 0.269 172 N C -1.359 174.078 175.510 -0.120 0.000 0.985 172 N CA -0.291 52.767 53.050 0.012 0.000 0.921 172 N CB 1.153 39.655 38.487 0.025 0.000 1.195 172 N HN -0.073 nan 8.380 nan 0.000 0.492 173 F N 0.580 120.601 119.950 0.119 0.000 2.440 173 F HA 0.327 4.854 4.527 -0.000 0.000 0.328 173 F C 1.970 177.902 175.800 0.219 0.000 1.070 173 F CA -0.706 57.379 58.000 0.143 0.000 1.011 173 F CB 0.745 39.794 39.000 0.082 0.000 1.226 173 F HN 0.392 nan 8.300 nan 0.000 0.491 174 H N 1.217 120.405 119.070 0.197 0.000 2.293 174 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 174 H C 2.189 177.580 175.328 0.106 0.000 1.082 174 H CA 1.421 57.539 56.048 0.117 0.000 1.308 174 H CB -0.790 29.031 29.762 0.098 0.000 1.375 174 H HN 0.766 nan 8.280 nan 0.000 0.495 175 G N 0.477 109.250 108.800 -0.045 0.000 2.708 175 G HA2 -0.076 3.884 3.960 0.000 0.000 0.210 175 G HA3 -0.076 3.884 3.960 0.000 0.000 0.210 175 G C 0.444 175.218 174.900 -0.209 0.000 1.141 175 G CA -0.057 44.983 45.100 -0.100 0.000 0.788 175 G HN 0.103 nan 8.290 nan 0.000 0.531 176 M N 2.276 121.700 119.600 -0.294 0.000 2.162 176 M HA 0.192 4.672 4.480 0.000 0.000 0.356 176 M C 0.817 176.907 176.300 -0.349 0.000 1.303 176 M CA -0.241 54.709 55.300 -0.584 0.000 1.116 176 M CB 0.544 32.542 32.600 -1.003 0.000 1.632 176 M HN 0.138 nan 8.290 nan 0.000 0.469 177 T N 0.400 114.754 114.554 -0.333 0.000 2.868 177 T HA 0.341 4.691 4.350 0.000 0.000 0.292 177 T C 0.444 175.229 174.700 0.141 0.000 1.028 177 T CA -0.789 61.275 62.100 -0.061 0.000 1.059 177 T CB 0.585 69.424 68.868 -0.048 0.000 0.991 177 T HN 0.560 nan 8.240 nan 0.000 0.531 178 S N 1.243 117.046 115.700 0.172 0.000 2.549 178 S HA 0.178 4.648 4.470 0.000 0.000 0.283 178 S C 0.629 175.337 174.600 0.180 0.000 1.320 178 S CA -0.574 57.765 58.200 0.233 0.000 1.058 178 S CB 0.062 63.352 63.200 0.149 0.000 0.882 178 S HN 0.566 nan 8.310 nan 0.000 0.498 179 R N 2.484 123.092 120.500 0.179 0.000 3.235 179 R HA 0.198 4.538 4.340 0.000 0.000 0.232 179 R C -0.106 176.221 176.300 0.045 0.000 1.475 179 R CA -0.162 55.971 56.100 0.055 0.000 1.405 179 R CB 0.191 30.478 30.300 -0.023 0.000 1.266 179 R HN 0.427 nan 8.270 nan 0.000 0.650 180 S N 0.308 116.034 115.700 0.043 0.000 2.563 180 S HA 0.165 4.635 4.470 0.000 0.000 0.284 180 S C 1.463 176.073 174.600 0.018 0.000 1.331 180 S CA 0.903 59.122 58.200 0.031 0.000 1.047 180 S CB 1.067 64.284 63.200 0.028 0.000 0.859 180 S HN 0.902 nan 8.310 nan 0.000 0.514 181 G N 1.498 110.307 108.800 0.015 0.000 2.189 181 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 181 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 181 G C 0.909 175.813 174.900 0.007 0.000 0.975 181 G CA 0.869 45.974 45.100 0.009 0.000 0.644 181 G HN 0.758 nan 8.290 nan 0.000 0.537 182 T N -0.306 114.252 114.554 0.007 0.000 2.995 182 T HA 0.018 4.368 4.350 0.000 0.000 0.269 182 T C 1.923 176.624 174.700 0.003 0.000 1.091 182 T CA 1.791 63.893 62.100 0.003 0.000 1.128 182 T CB -0.296 68.573 68.868 0.003 0.000 0.891 182 T HN 0.403 nan 8.240 nan 0.000 0.492 183 D N 0.570 120.973 120.400 0.004 0.000 2.178 183 D HA -0.045 4.595 4.640 0.000 0.000 0.202 183 D C 2.153 178.456 176.300 0.004 0.000 0.974 183 D CA 0.777 54.778 54.000 0.003 0.000 0.841 183 D CB -0.032 40.770 40.800 0.004 0.000 0.953 183 D HN 0.335 nan 8.370 nan 0.000 0.478 184 V N 1.624 121.540 119.914 0.005 0.000 2.358 184 V HA -0.205 3.915 4.120 0.000 0.000 0.246 184 V C 1.955 178.052 176.094 0.006 0.000 1.047 184 V CA 1.568 63.871 62.300 0.005 0.000 1.035 184 V CB -0.379 31.446 31.823 0.004 0.000 0.658 184 V HN 0.027 nan 8.190 nan 0.000 0.452 185 D N 0.733 121.136 120.400 0.005 0.000 2.097 185 D HA -0.122 4.518 4.640 0.000 0.000 0.195 185 D C 2.246 178.553 176.300 0.011 0.000 0.989 185 D CA 1.772 55.777 54.000 0.008 0.000 0.827 185 D CB -0.399 40.405 40.800 0.006 0.000 0.966 185 D HN 0.432 nan 8.370 nan 0.000 0.456 186 A N 0.796 123.619 122.820 0.005 0.000 1.972 186 A HA -0.008 4.312 4.320 0.000 0.000 0.219 186 A C 2.255 179.845 177.584 0.010 0.000 1.169 186 A CA 2.056 54.095 52.037 0.002 0.000 0.635 186 A CB -0.521 18.475 19.000 -0.006 0.000 0.810 186 A HN 0.239 nan 8.150 nan 0.000 0.446 187 A N -0.008 122.818 122.820 0.010 0.000 1.897 187 A HA -0.135 4.185 4.320 0.000 0.000 0.215 187 A C 2.056 179.650 177.584 0.017 0.000 1.181 187 A CA 1.677 53.721 52.037 0.012 0.000 0.620 187 A CB -0.544 18.460 19.000 0.008 0.000 0.821 187 A HN 0.531 nan 8.150 nan 0.000 0.443 188 N N 0.519 119.229 118.700 0.016 0.000 2.080 188 N HA -0.088 4.652 4.740 0.000 0.000 0.189 188 N C 1.660 177.188 175.510 0.031 0.000 1.036 188 N CA 1.671 54.730 53.050 0.014 0.000 0.846 188 N CB -0.478 38.014 38.487 0.008 0.000 1.015 188 N HN 0.443 nan 8.380 nan 0.000 0.423 189 L N 0.635 121.893 121.223 0.057 0.000 2.079 189 L HA -0.106 4.234 4.340 0.000 0.000 0.210 189 L C 2.719 179.697 176.870 0.180 0.000 1.081 189 L CA 0.995 55.920 54.840 0.142 0.000 0.752 189 L CB -0.353 41.781 42.059 0.125 0.000 0.896 189 L HN 0.220 nan 8.230 nan 0.000 0.433 190 R N -0.118 120.436 120.500 0.090 0.000 2.081 190 R HA -0.168 4.172 4.340 0.000 0.000 0.235 190 R C 2.240 178.589 176.300 0.083 0.000 1.131 190 R CA 1.233 57.379 56.100 0.078 0.000 0.960 190 R CB 0.012 30.334 30.300 0.037 0.000 0.856 190 R HN 0.227 nan 8.270 nan 0.000 0.436 191 E N -0.345 119.885 120.200 0.051 0.000 2.152 191 E HA -0.078 4.272 4.350 0.000 0.000 0.192 191 E C 1.764 178.372 176.600 0.012 0.000 0.983 191 E CA 1.371 57.788 56.400 0.029 0.000 0.818 191 E CB 0.031 29.738 29.700 0.011 0.000 0.758 191 E HN 0.351 nan 8.360 nan 0.000 0.467 192 T N 0.189 114.736 114.554 -0.012 0.000 2.770 192 T HA -0.058 4.292 4.350 0.000 0.000 0.263 192 T C 1.544 176.140 174.700 -0.173 0.000 1.039 192 T CA 0.761 62.786 62.100 -0.125 0.000 1.142 192 T CB -0.325 68.409 68.868 -0.222 0.000 0.868 192 T HN 0.083 nan 8.240 nan 0.000 0.435 193 F N 1.184 121.116 119.950 -0.030 0.000 2.661 193 F HA 0.213 4.740 4.527 0.000 0.000 0.298 193 F C 2.413 178.263 175.800 0.083 0.000 1.137 193 F CA 0.206 58.200 58.000 -0.011 0.000 1.454 193 F CB -0.211 38.707 39.000 -0.137 0.000 1.103 193 F HN -0.029 nan 8.300 nan 0.000 0.577 194 R N 0.482 121.087 120.500 0.175 0.000 2.073 194 R HA -0.099 4.241 4.340 0.000 0.000 0.229 194 R C 1.754 178.110 176.300 0.093 0.000 1.120 194 R CA 1.386 57.562 56.100 0.127 0.000 0.967 194 R CB -0.190 30.156 30.300 0.076 0.000 0.862 194 R HN 0.129 nan 8.270 nan 0.000 0.436 195 N N 0.634 119.364 118.700 0.051 0.000 2.550 195 N HA -0.073 4.667 4.740 0.000 0.000 0.186 195 N C 1.138 176.668 175.510 0.033 0.000 1.110 195 N CA 0.660 53.724 53.050 0.024 0.000 0.912 195 N CB 0.221 38.705 38.487 -0.006 0.000 0.968 195 N HN 0.331 nan 8.380 nan 0.000 0.448 196 L N 0.060 121.331 121.223 0.081 0.000 2.592 196 L HA 0.122 4.462 4.340 0.000 0.000 0.227 196 L C 0.077 177.025 176.870 0.129 0.000 1.127 196 L CA 0.034 54.951 54.840 0.128 0.000 0.884 196 L CB 0.105 42.292 42.059 0.212 0.000 1.065 196 L HN -0.107 nan 8.230 nan 0.000 0.457 197 K N -1.016 119.445 120.400 0.102 0.000 3.251 197 K HA -0.194 4.126 4.320 0.000 0.000 0.282 197 K C -0.903 175.668 176.600 -0.049 0.000 1.201 197 K CA 0.610 56.906 56.287 0.014 0.000 0.827 197 K CB -2.289 30.180 32.500 -0.051 0.000 1.286 197 K HN 0.150 nan 8.250 nan 0.000 0.503 198 Y N 0.786 121.131 120.300 0.075 0.000 2.352 198 Y HA 0.272 4.822 4.550 0.000 0.000 0.326 198 Y C 0.960 176.880 175.900 0.033 0.000 1.166 198 Y CA -0.750 57.386 58.100 0.060 0.000 1.182 198 Y CB 1.185 39.699 38.460 0.089 0.000 1.216 198 Y HN 0.049 nan 8.280 nan 0.000 0.474 199 E N 2.729 123.016 120.200 0.146 0.000 2.070 199 E HA 0.296 4.646 4.350 0.000 0.000 0.282 199 E C -1.298 175.351 176.600 0.081 0.000 1.104 199 E CA -0.287 56.166 56.400 0.088 0.000 0.876 199 E CB 0.450 30.186 29.700 0.060 0.000 1.055 199 E HN 0.401 nan 8.360 nan 0.000 0.401 200 V N 5.460 125.411 119.914 0.062 0.000 2.567 200 V HA 0.401 4.521 4.120 0.000 0.000 0.289 200 V C 0.193 176.287 176.094 0.000 0.000 1.049 200 V CA -0.462 61.847 62.300 0.015 0.000 0.969 200 V CB 1.450 33.290 31.823 0.029 0.000 0.995 200 V HN 0.655 nan 8.190 nan 0.000 0.471 201 R N 2.997 123.481 120.500 -0.027 0.000 2.500 201 R HA 0.406 4.746 4.340 0.000 0.000 0.299 201 R C -1.210 175.072 176.300 -0.029 0.000 1.038 201 R CA -0.643 55.448 56.100 -0.015 0.000 0.903 201 R CB 1.304 31.604 30.300 0.000 0.000 1.177 201 R HN 0.685 nan 8.270 nan 0.000 0.455 202 N N 2.304 120.993 118.700 -0.019 0.000 2.455 202 N HA 0.226 4.966 4.740 0.000 0.000 0.280 202 N C -0.869 174.632 175.510 -0.014 0.000 1.055 202 N CA -0.264 52.773 53.050 -0.022 0.000 0.961 202 N CB 0.971 39.449 38.487 -0.015 0.000 1.121 202 N HN 0.119 nan 8.380 nan 0.000 0.476 203 K N 1.852 122.242 120.400 -0.016 0.000 2.397 203 K HA 0.391 4.711 4.320 0.000 0.000 0.253 203 K C -1.033 175.557 176.600 -0.017 0.000 0.932 203 K CA -0.604 55.676 56.287 -0.011 0.000 0.795 203 K CB 1.851 34.349 32.500 -0.002 0.000 1.159 203 K HN 0.592 nan 8.250 nan 0.000 0.424 204 N N 1.277 119.965 118.700 -0.020 0.000 2.361 204 N HA 0.177 4.917 4.740 0.000 0.000 0.302 204 N C -1.412 174.071 175.510 -0.044 0.000 1.074 204 N CA -0.627 52.404 53.050 -0.032 0.000 0.850 204 N CB 1.028 39.499 38.487 -0.026 0.000 1.228 204 N HN 0.404 nan 8.380 nan 0.000 0.491 205 D N 1.097 121.449 120.400 -0.080 0.000 2.803 205 D HA -0.170 4.470 4.640 0.000 0.000 0.233 205 D C -0.852 175.400 176.300 -0.080 0.000 1.182 205 D CA 0.844 54.771 54.000 -0.121 0.000 0.726 205 D CB -0.806 39.935 40.800 -0.098 0.000 0.987 205 D HN 0.366 nan 8.370 nan 0.000 0.412 206 L N 0.004 121.186 121.223 -0.068 0.000 2.357 206 L HA 0.416 4.756 4.340 0.000 0.000 0.273 206 L C 1.598 178.443 176.870 -0.043 0.000 1.080 206 L CA -0.745 54.076 54.840 -0.032 0.000 0.803 206 L CB 1.040 43.094 42.059 -0.008 0.000 1.174 206 L HN 0.143 nan 8.230 nan 0.000 0.443 207 T N -1.666 112.875 114.554 -0.023 0.000 2.828 207 T HA 0.190 4.540 4.350 0.000 0.000 0.290 207 T C 1.168 175.865 174.700 -0.004 0.000 1.019 207 T CA -0.615 61.463 62.100 -0.037 0.000 1.031 207 T CB 1.009 69.867 68.868 -0.016 0.000 1.001 207 T HN 0.768 nan 8.240 nan 0.000 0.531 208 R N 0.990 121.491 120.500 0.001 0.000 2.113 208 R HA -0.212 4.128 4.340 0.000 0.000 0.244 208 R C 1.772 178.089 176.300 0.030 0.000 1.142 208 R CA 1.986 58.098 56.100 0.021 0.000 0.953 208 R CB -0.842 29.464 30.300 0.011 0.000 0.860 208 R HN 0.678 nan 8.270 nan 0.000 0.438 209 E N 0.979 121.193 120.200 0.024 0.000 2.049 209 E HA -0.198 4.152 4.350 0.000 0.000 0.198 209 E C 2.003 178.622 176.600 0.031 0.000 1.007 209 E CA 2.143 58.561 56.400 0.030 0.000 0.809 209 E CB -0.160 29.555 29.700 0.025 0.000 0.749 209 E HN 0.597 nan 8.360 nan 0.000 0.450 210 E N 0.036 120.251 120.200 0.024 0.000 2.110 210 E HA -0.150 4.200 4.350 0.000 0.000 0.193 210 E C 2.168 178.786 176.600 0.031 0.000 0.988 210 E CA 0.813 57.225 56.400 0.020 0.000 0.804 210 E CB -0.173 29.536 29.700 0.015 0.000 0.745 210 E HN 0.283 nan 8.360 nan 0.000 0.458 211 I N 0.723 121.319 120.570 0.044 0.000 2.127 211 I HA -0.284 3.886 4.170 0.000 0.000 0.241 211 I C 2.384 178.558 176.117 0.095 0.000 1.075 211 I CA 1.005 62.347 61.300 0.071 0.000 1.334 211 I CB -0.349 37.698 38.000 0.079 0.000 1.040 211 I HN 0.008 nan 8.210 nan 0.000 0.405 212 V N 0.914 120.892 119.914 0.107 0.000 2.343 212 V HA -0.304 3.816 4.120 0.000 0.000 0.247 212 V C 2.544 178.650 176.094 0.021 0.000 1.051 212 V CA 2.205 64.603 62.300 0.163 0.000 1.036 212 V CB -0.734 31.201 31.823 0.186 0.000 0.654 212 V HN 0.539 nan 8.190 nan 0.000 0.451 213 E N 0.017 120.217 120.200 -0.000 0.000 2.077 213 E HA -0.274 4.076 4.350 0.000 0.000 0.193 213 E C 2.211 178.757 176.600 -0.090 0.000 0.989 213 E CA 1.736 58.103 56.400 -0.054 0.000 0.800 213 E CB -0.140 29.549 29.700 -0.018 0.000 0.746 213 E HN 0.484 nan 8.360 nan 0.000 0.452 214 L N 0.572 121.774 121.223 -0.034 0.000 2.056 214 L HA -0.143 4.197 4.340 0.000 0.000 0.207 214 L C 2.342 179.197 176.870 -0.026 0.000 1.078 214 L CA 1.560 56.394 54.840 -0.011 0.000 0.749 214 L CB -0.354 41.729 42.059 0.040 0.000 0.901 214 L HN 0.181 nan 8.230 nan 0.000 0.433 215 M N -0.681 118.904 119.600 -0.025 0.000 2.132 215 M HA -0.172 4.308 4.480 0.000 0.000 0.263 215 M C 2.438 178.399 176.300 -0.565 0.000 1.065 215 M CA 1.490 56.775 55.300 -0.025 0.000 1.122 215 M CB -1.323 31.416 32.600 0.232 0.000 1.365 215 M HN 0.341 nan 8.290 nan 0.000 0.411 216 R N 0.576 120.520 120.500 -0.927 0.000 2.083 216 R HA -0.179 4.161 4.340 0.000 0.000 0.237 216 R C 1.558 177.533 176.300 -0.542 0.000 1.137 216 R CA 1.871 57.276 56.100 -1.158 0.000 0.951 216 R CB -0.080 29.734 30.300 -0.809 0.000 0.851 216 R HN 0.325 nan 8.270 nan 0.000 0.434 217 D N -0.184 120.030 120.400 -0.311 0.000 2.123 217 D HA -0.107 4.533 4.640 0.000 0.000 0.200 217 D C 1.975 178.209 176.300 -0.110 0.000 0.976 217 D CA 1.039 54.938 54.000 -0.169 0.000 0.831 217 D CB -0.158 40.583 40.800 -0.099 0.000 0.974 217 D HN 0.106 nan 8.370 nan 0.000 0.469 218 V N 1.737 121.618 119.914 -0.056 0.000 2.490 218 V HA -0.228 3.892 4.120 0.000 0.000 0.250 218 V C 2.638 178.789 176.094 0.096 0.000 1.061 218 V CA 1.976 64.332 62.300 0.093 0.000 1.064 218 V CB -0.612 31.377 31.823 0.277 0.000 0.670 218 V HN 0.262 nan 8.190 nan 0.000 0.461 219 S N 0.024 115.607 115.700 -0.194 0.000 2.406 219 S HA -0.159 4.311 4.470 0.000 0.000 0.228 219 S C 1.869 176.410 174.600 -0.099 0.000 1.020 219 S CA 0.954 58.964 58.200 -0.317 0.000 0.965 219 S CB -0.365 62.371 63.200 -0.773 0.000 0.798 219 S HN 0.601 nan 8.310 nan 0.000 0.488 220 K N 1.315 121.640 120.400 -0.126 0.000 2.365 220 K HA 0.141 4.461 4.320 0.000 0.000 0.199 220 K C 0.771 177.340 176.600 -0.052 0.000 1.045 220 K CA 0.424 56.662 56.287 -0.082 0.000 0.962 220 K CB -0.006 32.433 32.500 -0.102 0.000 0.759 220 K HN 0.577 nan 8.250 nan 0.000 0.469 221 E N 1.087 121.253 120.200 -0.057 0.000 2.428 221 E HA -0.051 4.299 4.350 0.000 0.000 0.257 221 E C -0.348 176.119 176.600 -0.223 0.000 1.197 221 E CA -0.045 56.261 56.400 -0.158 0.000 0.974 221 E CB 0.522 30.078 29.700 -0.240 0.000 0.976 221 E HN 0.051 nan 8.360 nan 0.000 0.463 225 S N 0.988 116.712 115.700 0.040 0.000 2.383 225 S HA -0.137 4.333 4.470 0.000 0.000 0.229 225 S C 1.789 176.434 174.600 0.076 0.000 1.030 225 S CA 1.473 59.701 58.200 0.046 0.000 1.002 225 S CB 0.100 63.337 63.200 0.063 0.000 0.829 225 S HN 0.245 nan 8.310 nan 0.000 0.467 226 K N 0.683 121.127 120.400 0.074 0.000 2.417 226 K HA 0.233 4.553 4.320 0.000 0.000 0.196 226 K C 0.150 176.810 176.600 0.099 0.000 1.023 226 K CA 0.123 56.498 56.287 0.146 0.000 1.122 226 K CB 0.312 32.868 32.500 0.094 0.000 0.850 226 K HN 0.190 nan 8.250 nan 0.000 0.521 227 R N -0.374 120.107 120.500 -0.031 0.000 2.460 227 R HA 0.288 4.628 4.340 0.000 0.000 0.303 227 R C 0.547 176.674 176.300 -0.290 0.000 0.968 227 R CA -0.232 55.835 56.100 -0.056 0.000 0.889 227 R CB 1.593 31.927 30.300 0.057 0.000 1.123 227 R HN -0.045 nan 8.270 nan 0.000 0.455 228 S N 0.550 116.156 115.700 -0.158 0.000 2.371 228 S HA -0.084 4.386 4.470 0.000 0.000 0.224 228 S C 0.818 175.338 174.600 -0.133 0.000 1.029 228 S CA 1.272 59.379 58.200 -0.155 0.000 0.978 228 S CB 0.100 63.353 63.200 0.089 0.000 0.833 228 S HN 0.802 nan 8.310 nan 0.000 0.466 229 S N -0.618 115.059 115.700 -0.039 0.000 2.776 229 S HA 0.747 5.217 4.470 0.000 0.000 0.292 229 S C -1.488 173.183 174.600 0.118 0.000 1.187 229 S CA -0.898 57.308 58.200 0.010 0.000 0.834 229 S CB 1.508 64.737 63.200 0.047 0.000 1.199 229 S HN 0.180 nan 8.310 nan 0.000 0.514 230 F N 0.641 120.511 119.950 -0.134 0.000 2.561 230 F HA 0.744 5.271 4.527 0.000 0.000 0.313 230 F C -1.755 173.809 175.800 -0.393 0.000 1.126 230 F CA -0.615 57.242 58.000 -0.238 0.000 0.918 230 F CB 1.834 40.599 39.000 -0.392 0.000 1.199 230 F HN 0.564 nan 8.300 nan 0.000 0.444 231 V N 5.499 124.638 119.914 -1.292 0.000 2.588 231 V HA 0.451 4.571 4.120 0.000 0.000 0.304 231 V C -1.000 174.175 176.094 -1.531 0.000 1.042 231 V CA -0.859 60.676 62.300 -1.276 0.000 0.877 231 V CB 1.573 32.722 31.823 -1.123 0.000 0.996 231 V HN 0.988 nan 8.190 nan 0.000 0.425 232 C N 6.102 124.617 119.300 -1.308 0.000 2.396 232 C HA 0.827 5.287 4.460 0.000 0.000 0.321 232 C C -0.514 174.177 174.990 -0.498 0.000 1.233 232 C CA -0.193 58.302 59.018 -0.871 0.000 1.440 232 C CB 0.644 27.944 27.740 -0.733 0.000 2.110 232 C HN 0.713 nan 8.230 nan 0.000 0.473 233 V N 7.670 127.373 119.914 -0.353 0.000 2.409 233 V HA 0.471 4.591 4.120 0.000 0.000 0.291 233 V C -0.288 175.754 176.094 -0.086 0.000 1.020 233 V CA -0.313 61.861 62.300 -0.210 0.000 0.848 233 V CB 1.487 33.165 31.823 -0.242 0.000 0.990 233 V HN 0.770 nan 8.190 nan 0.000 0.430 234 L N 6.476 127.689 121.223 -0.016 0.000 2.298 234 L HA 0.586 4.926 4.340 0.000 0.000 0.284 234 L C -0.758 176.130 176.870 0.030 0.000 1.013 234 L CA -0.318 54.540 54.840 0.029 0.000 0.824 234 L CB 1.350 43.455 42.059 0.077 0.000 1.221 234 L HN 0.431 nan 8.230 nan 0.000 0.418 235 L N 3.429 124.667 121.223 0.026 0.000 2.318 235 L HA 0.709 5.049 4.340 0.000 0.000 0.277 235 L C 0.002 176.904 176.870 0.053 0.000 1.008 235 L CA -0.004 54.851 54.840 0.025 0.000 0.846 235 L CB 1.512 43.574 42.059 0.005 0.000 1.220 235 L HN 0.714 nan 8.230 nan 0.000 0.423 236 S N 0.622 116.364 115.700 0.069 0.000 2.654 236 S HA 0.366 4.836 4.470 0.000 0.000 0.267 236 S C -1.343 173.307 174.600 0.083 0.000 1.151 236 S CA -0.742 57.544 58.200 0.144 0.000 0.873 236 S CB 0.966 64.330 63.200 0.274 0.000 1.181 236 S HN 0.597 nan 8.310 nan 0.000 0.489 237 H N 0.058 119.283 119.070 0.259 0.000 2.546 237 H HA 0.675 5.231 4.556 0.000 0.000 0.365 237 H C 0.652 176.192 175.328 0.353 0.000 1.220 237 H CA 0.764 56.874 56.048 0.104 0.000 1.386 237 H CB 1.078 30.651 29.762 -0.315 0.000 1.510 237 H HN 0.973 nan 8.280 nan 0.000 0.591 238 G N -0.017 109.061 108.800 0.464 0.000 2.430 238 G HA2 0.392 4.352 3.960 0.000 0.000 0.300 238 G HA3 0.392 4.352 3.960 0.000 0.000 0.300 238 G C -1.402 173.661 174.900 0.272 0.000 1.330 238 G CA -0.688 44.653 45.100 0.403 0.000 0.813 238 G HN 0.520 nan 8.290 nan 0.000 0.487 239 E N -0.941 119.353 120.200 0.156 0.000 2.460 239 E HA 0.372 4.722 4.350 0.000 0.000 0.277 239 E C -1.254 175.373 176.600 0.045 0.000 1.010 239 E CA -1.058 55.401 56.400 0.098 0.000 0.838 239 E CB 1.955 31.713 29.700 0.098 0.000 1.448 239 E HN 0.390 nan 8.360 nan 0.000 0.462 240 E N 0.376 120.593 120.200 0.028 0.000 2.606 240 E HA 0.096 4.446 4.350 0.000 0.000 0.248 240 E C 0.691 177.286 176.600 -0.009 0.000 1.005 240 E CA 1.683 58.089 56.400 0.010 0.000 0.946 240 E CB -0.344 29.360 29.700 0.005 0.000 0.928 240 E HN 0.740 nan 8.360 nan 0.000 0.494 241 G N 4.061 112.852 108.800 -0.015 0.000 2.166 241 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 241 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 241 G C 0.221 175.091 174.900 -0.050 0.000 0.986 241 G CA 0.481 45.560 45.100 -0.035 0.000 0.683 241 G HN 0.499 nan 8.290 nan 0.000 0.527 242 I N 0.125 120.668 120.570 -0.046 0.000 2.582 242 I HA 0.641 4.811 4.170 0.000 0.000 0.292 242 I C -0.138 175.938 176.117 -0.068 0.000 1.066 242 I CA -1.488 59.754 61.300 -0.098 0.000 1.053 242 I CB 1.960 39.864 38.000 -0.160 0.000 1.241 242 I HN 0.181 nan 8.210 nan 0.000 0.421 243 I N 1.785 122.300 120.570 -0.092 0.000 2.608 243 I HA 0.569 4.739 4.170 0.000 0.000 0.295 243 I C -1.430 174.661 176.117 -0.043 0.000 1.049 243 I CA -0.338 60.974 61.300 0.021 0.000 1.063 243 I CB 1.509 39.553 38.000 0.073 0.000 1.248 243 I HN 0.206 nan 8.210 nan 0.000 0.424 244 F N 4.030 124.078 119.950 0.163 0.000 2.420 244 F HA 0.699 5.226 4.527 -0.000 0.000 0.352 244 F C 1.274 177.232 175.800 0.265 0.000 1.108 244 F CA 0.293 58.430 58.000 0.228 0.000 1.162 244 F CB 1.461 40.642 39.000 0.302 0.000 1.118 244 F HN 0.785 nan 8.300 nan 0.000 0.510 245 G N 0.663 109.647 108.800 0.306 0.000 2.528 245 G HA2 0.321 4.281 3.960 0.000 0.000 0.289 245 G HA3 0.321 4.281 3.960 0.000 0.000 0.289 245 G C 0.876 175.890 174.900 0.189 0.000 1.192 245 G CA -0.076 45.120 45.100 0.159 0.000 0.921 245 G HN 0.703 nan 8.290 nan 0.000 0.512 246 T N -1.655 112.852 114.554 -0.079 0.000 2.881 246 T HA -0.117 4.233 4.350 0.000 0.000 0.270 246 T C 1.017 175.607 174.700 -0.184 0.000 1.068 246 T CA 1.224 63.188 62.100 -0.227 0.000 1.131 246 T CB -0.438 68.254 68.868 -0.294 0.000 0.871 246 T HN 0.630 nan 8.240 nan 0.000 0.479 255 P HA 0.480 nan 4.420 nan 0.000 0.274 255 P C -0.642 176.507 177.300 -0.252 0.000 1.231 255 P CA -0.218 62.536 63.100 -0.575 0.000 0.790 255 P CB 1.837 33.089 31.700 -0.747 0.000 0.951 256 V N 2.521 122.300 119.914 -0.225 0.000 2.638 256 V HA 0.207 4.327 4.120 0.000 0.000 0.306 256 V C 0.014 176.040 176.094 -0.113 0.000 1.052 256 V CA -0.766 61.471 62.300 -0.106 0.000 0.885 256 V CB 1.860 33.665 31.823 -0.031 0.000 0.999 256 V HN 0.640 nan 8.190 nan 0.000 0.424 257 D N 4.667 125.012 120.400 -0.093 0.000 2.308 257 D HA 0.228 4.868 4.640 0.000 0.000 0.251 257 D C 1.159 177.415 176.300 -0.072 0.000 1.127 257 D CA -0.470 53.477 54.000 -0.089 0.000 0.876 257 D CB 2.164 42.913 40.800 -0.085 0.000 1.176 257 D HN 0.348 nan 8.370 nan 0.000 0.446 258 L N 1.782 122.964 121.223 -0.069 0.000 1.991 258 L HA -0.294 4.046 4.340 0.000 0.000 0.221 258 L C 2.740 179.545 176.870 -0.107 0.000 1.079 258 L CA 1.837 56.632 54.840 -0.075 0.000 0.778 258 L CB -0.532 41.477 42.059 -0.084 0.000 0.893 258 L HN 0.567 nan 8.230 nan 0.000 0.437 259 K N 0.374 120.706 120.400 -0.114 0.000 2.107 259 K HA -0.322 3.998 4.320 0.000 0.000 0.211 259 K C 2.174 178.680 176.600 -0.158 0.000 1.049 259 K CA 2.217 58.426 56.287 -0.131 0.000 0.927 259 K CB -0.114 32.321 32.500 -0.108 0.000 0.714 259 K HN 0.176 nan 8.250 nan 0.000 0.452 260 K N 0.965 121.274 120.400 -0.152 0.000 2.009 260 K HA -0.160 4.160 4.320 0.000 0.000 0.210 260 K C 2.114 178.529 176.600 -0.308 0.000 1.049 260 K CA 2.035 58.188 56.287 -0.222 0.000 0.929 260 K CB -0.243 32.171 32.500 -0.144 0.000 0.714 260 K HN 0.438 nan 8.250 nan 0.000 0.440 261 I N -2.230 118.296 120.570 -0.072 0.000 3.059 261 I HA -0.039 4.131 4.170 0.000 0.000 0.270 261 I C 1.410 177.677 176.117 0.250 0.000 1.238 261 I CA 0.836 62.250 61.300 0.191 0.000 1.478 261 I CB -0.327 37.860 38.000 0.312 0.000 1.097 261 I HN -0.008 nan 8.210 nan 0.000 0.455 262 T N 1.869 116.420 114.554 -0.005 0.000 2.812 262 T HA -0.048 4.302 4.350 0.000 0.000 0.264 262 T C 1.662 176.392 174.700 0.050 0.000 1.042 262 T CA 1.558 63.612 62.100 -0.077 0.000 1.140 262 T CB -0.312 68.371 68.868 -0.308 0.000 0.870 262 T HN 0.374 nan 8.240 nan 0.000 0.445 263 N N 1.263 119.894 118.700 -0.116 0.000 2.258 263 N HA -0.053 4.687 4.740 0.000 0.000 0.187 263 N C 1.297 176.731 175.510 -0.127 0.000 1.012 263 N CA 0.790 53.749 53.050 -0.152 0.000 0.870 263 N CB -0.600 37.728 38.487 -0.264 0.000 0.977 263 N HN 0.326 nan 8.380 nan 0.000 0.434 264 F N -0.445 119.432 119.950 -0.123 0.000 2.307 264 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 264 F C 1.108 176.570 175.800 -0.563 0.000 1.076 264 F CA 0.696 58.467 58.000 -0.381 0.000 1.383 264 F CB -0.480 38.163 39.000 -0.596 0.000 1.055 264 F HN -0.007 nan 8.300 nan 0.000 0.526 265 F N -0.226 119.798 119.950 0.123 0.000 2.654 265 F HA 0.209 4.736 4.527 0.000 0.000 0.303 265 F C 0.957 176.765 175.800 0.014 0.000 1.099 265 F CA -0.679 57.332 58.000 0.019 0.000 1.270 265 F CB -0.259 38.762 39.000 0.034 0.000 1.024 265 F HN -0.264 nan 8.300 nan 0.000 0.548 266 R N -0.110 120.466 120.500 0.126 0.000 2.357 266 R HA 0.564 4.904 4.340 0.000 0.000 0.296 266 R C 1.305 177.633 176.300 0.046 0.000 1.052 266 R CA 0.166 56.315 56.100 0.080 0.000 0.988 266 R CB 0.620 30.943 30.300 0.038 0.000 1.025 266 R HN 0.223 nan 8.270 nan 0.000 0.469 267 G N 3.683 112.513 108.800 0.050 0.000 3.697 267 G HA2 -0.539 3.421 3.960 0.000 0.000 0.307 267 G HA3 -0.539 3.421 3.960 0.000 0.000 0.307 267 G C 0.759 175.673 174.900 0.024 0.000 1.169 267 G CA 1.672 46.795 45.100 0.038 0.000 1.169 267 G HN 0.960 nan 8.290 nan 0.000 1.307 268 D N 0.427 120.837 120.400 0.016 0.000 2.182 268 D HA -0.052 4.588 4.640 0.000 0.000 0.201 268 D C 2.392 178.694 176.300 0.003 0.000 0.986 268 D CA 1.573 55.578 54.000 0.008 0.000 0.847 268 D CB -0.415 40.386 40.800 0.002 0.000 0.942 268 D HN 0.476 nan 8.370 nan 0.000 0.467 269 R N -0.373 120.126 120.500 -0.001 0.000 2.051 269 R HA 0.156 4.496 4.340 0.000 0.000 0.225 269 R C 0.849 177.137 176.300 -0.020 0.000 1.155 269 R CA 0.942 57.036 56.100 -0.010 0.000 0.945 269 R CB -0.661 29.630 30.300 -0.014 0.000 0.840 269 R HN 0.258 nan 8.270 nan 0.000 0.432 270 C N 2.017 121.303 119.300 -0.023 0.000 2.203 270 C HA 0.366 4.826 4.460 0.000 0.000 0.413 270 C C 1.461 176.453 174.990 0.003 0.000 1.054 270 C CA -1.029 57.971 59.018 -0.031 0.000 1.496 270 C CB -0.906 26.792 27.740 -0.069 0.000 1.573 270 C HN 0.355 nan 8.230 nan 0.000 0.498 271 R N 1.346 121.854 120.500 0.013 0.000 2.200 271 R HA -0.067 4.273 4.340 0.000 0.000 0.234 271 R C 2.105 178.424 176.300 0.032 0.000 1.127 271 R CA 1.887 58.001 56.100 0.024 0.000 0.989 271 R CB -0.147 30.166 30.300 0.022 0.000 0.869 271 R HN 0.689 nan 8.270 nan 0.000 0.459 272 S N -0.398 115.330 115.700 0.046 0.000 2.453 272 S HA 0.014 4.484 4.470 0.000 0.000 0.231 272 S C 1.384 176.000 174.600 0.028 0.000 1.005 272 S CA 0.768 59.009 58.200 0.068 0.000 0.949 272 S CB 0.041 63.336 63.200 0.158 0.000 0.774 272 S HN 0.295 nan 8.310 nan 0.000 0.510 273 L N 0.903 122.115 121.223 -0.018 0.000 2.616 273 L HA 0.135 4.475 4.340 0.000 0.000 0.229 273 L C 0.306 177.170 176.870 -0.011 0.000 1.110 273 L CA 0.015 54.817 54.840 -0.063 0.000 0.884 273 L CB -0.286 41.690 42.059 -0.138 0.000 1.115 273 L HN 0.077 nan 8.230 nan 0.000 0.481 274 T N 0.886 115.451 114.554 0.019 0.000 2.849 274 T HA 0.137 4.487 4.350 0.000 0.000 0.289 274 T C 1.255 175.996 174.700 0.068 0.000 1.010 274 T CA 1.232 63.360 62.100 0.046 0.000 1.161 274 T CB 0.497 69.393 68.868 0.047 0.000 0.989 274 T HN 0.626 nan 8.240 nan 0.000 0.523 275 G N 3.120 111.978 108.800 0.098 0.000 2.205 275 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 275 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 275 G C 0.105 175.131 174.900 0.211 0.000 0.980 275 G CA 0.239 45.433 45.100 0.156 0.000 0.632 275 G HN 0.675 nan 8.290 nan 0.000 0.533 276 K N 1.517 121.969 120.400 0.087 0.000 2.118 276 K HA 0.512 4.832 4.320 0.000 0.000 0.254 276 K C -2.488 174.019 176.600 -0.156 0.000 0.961 276 K CA -1.920 54.355 56.287 -0.020 0.000 0.876 276 K CB 2.013 34.458 32.500 -0.092 0.000 1.077 276 K HN 0.033 nan 8.250 nan 0.000 0.440 277 P HA 0.079 nan 4.420 nan 0.000 0.276 277 P C -1.329 175.863 177.300 -0.180 0.000 1.253 277 P CA -0.099 62.731 63.100 -0.450 0.000 0.766 277 P CB 0.470 31.719 31.700 -0.752 0.000 0.845 278 K N 4.040 124.397 120.400 -0.072 0.000 2.316 278 K HA 0.439 4.759 4.320 0.000 0.000 0.267 278 K C -0.223 176.342 176.600 -0.058 0.000 1.025 278 K CA -0.507 55.772 56.287 -0.014 0.000 0.896 278 K CB 0.892 33.480 32.500 0.147 0.000 1.124 278 K HN 0.441 nan 8.250 nan 0.000 0.451 279 L N 3.810 124.853 121.223 -0.300 0.000 2.296 279 L HA 0.530 4.870 4.340 0.000 0.000 0.286 279 L C -0.745 175.786 176.870 -0.564 0.000 1.023 279 L CA -0.829 53.846 54.840 -0.274 0.000 0.812 279 L CB 0.578 42.492 42.059 -0.243 0.000 1.223 279 L HN 0.409 nan 8.230 nan 0.000 0.421 280 F N 3.741 123.610 119.950 -0.135 0.000 2.403 280 F HA 0.514 5.041 4.527 0.000 0.000 0.355 280 F C 0.077 175.816 175.800 -0.102 0.000 1.119 280 F CA -0.418 57.502 58.000 -0.133 0.000 1.007 280 F CB 1.361 40.319 39.000 -0.070 0.000 1.194 280 F HN 0.244 nan 8.300 nan 0.000 0.443 281 I N 5.377 125.928 120.570 -0.032 0.000 2.321 281 I HA 0.405 4.575 4.170 0.000 0.000 0.291 281 I C -0.749 175.377 176.117 0.015 0.000 0.998 281 I CA -0.519 60.772 61.300 -0.015 0.000 1.227 281 I CB 1.130 39.091 38.000 -0.066 0.000 1.368 281 I HN 0.366 nan 8.210 nan 0.000 0.466 282 I N 6.050 126.644 120.570 0.041 0.000 2.418 282 I HA 0.242 4.412 4.170 0.000 0.000 0.287 282 I C -0.287 175.852 176.117 0.036 0.000 1.008 282 I CA -0.498 60.830 61.300 0.046 0.000 1.104 282 I CB 1.725 39.762 38.000 0.061 0.000 1.264 282 I HN 0.430 nan 8.210 nan 0.000 0.438 283 Q N 6.065 125.883 119.800 0.031 0.000 2.462 283 Q HA 0.860 5.200 4.340 0.000 0.000 0.247 283 Q C -1.285 174.736 176.000 0.035 0.000 1.044 283 Q CA -0.386 55.432 55.803 0.026 0.000 0.803 283 Q CB 1.280 30.026 28.738 0.014 0.000 1.190 283 Q HN 0.794 nan 8.270 nan 0.000 0.507 284 A N 2.056 124.902 122.820 0.044 0.000 2.583 284 A HA 0.513 4.833 4.320 0.000 0.000 0.292 284 A C -0.902 176.724 177.584 0.071 0.000 1.045 284 A CA -0.758 51.318 52.037 0.066 0.000 0.672 284 A CB 0.461 19.521 19.000 0.101 0.000 1.283 284 A HN 0.644 nan 8.150 nan 0.000 0.419 285 C N 0.383 119.739 119.300 0.094 0.000 2.689 285 C HA 0.456 4.916 4.460 0.000 0.000 0.409 285 C C 1.556 176.594 174.990 0.080 0.000 1.293 285 C CA 0.053 59.121 59.018 0.083 0.000 2.136 285 C CB -0.128 27.669 27.740 0.096 0.000 2.719 285 C HN 0.800 nan 8.230 nan 0.000 0.644 286 R N 1.111 121.645 120.500 0.057 0.000 2.629 286 R HA 0.417 4.757 4.340 0.000 0.000 0.408 286 R C 0.497 176.820 176.300 0.038 0.000 1.057 286 R CA 0.355 56.482 56.100 0.046 0.000 1.119 286 R CB 0.558 30.877 30.300 0.032 0.000 1.403 286 R HN 1.024 nan 8.270 nan 0.000 0.576 287 G N 0.020 108.847 108.800 0.044 0.000 2.339 287 G HA2 -0.136 3.824 3.960 0.000 0.000 0.275 287 G HA3 -0.136 3.824 3.960 0.000 0.000 0.275 287 G C -0.059 174.856 174.900 0.026 0.000 1.323 287 G CA -0.089 45.030 45.100 0.032 0.000 0.927 287 G HN -0.009 nan 8.290 nan 0.000 0.486 288 T N -1.781 112.782 114.554 0.016 0.000 3.200 288 T HA 0.468 4.818 4.350 0.000 0.000 0.284 288 T C 0.243 174.947 174.700 0.007 0.000 1.009 288 T CA 0.318 62.423 62.100 0.009 0.000 0.907 288 T CB 0.322 69.191 68.868 0.002 0.000 1.120 288 T HN 0.512 nan 8.240 nan 0.000 0.534 289 E N 1.208 121.414 120.200 0.009 0.000 2.366 289 E HA 0.508 4.858 4.350 0.000 0.000 0.266 289 E C -0.768 175.836 176.600 0.007 0.000 1.051 289 E CA -0.405 55.999 56.400 0.007 0.000 0.884 289 E CB 1.177 30.882 29.700 0.007 0.000 1.006 289 E HN 0.367 nan 8.360 nan 0.000 0.417 290 L N 1.873 123.099 121.223 0.005 0.000 2.346 290 L HA 0.286 4.626 4.340 0.000 0.000 0.276 290 L C -0.265 176.608 176.870 0.005 0.000 1.006 290 L CA -0.735 54.108 54.840 0.005 0.000 0.817 290 L CB 1.711 43.772 42.059 0.003 0.000 1.272 290 L HN 0.458 nan 8.230 nan 0.000 0.421 291 D N 1.563 121.966 120.400 0.006 0.000 2.359 291 D HA 0.147 4.787 4.640 0.000 0.000 0.230 291 D C 0.298 176.601 176.300 0.004 0.000 1.118 291 D CA -0.367 53.636 54.000 0.005 0.000 0.844 291 D CB 1.669 42.473 40.800 0.006 0.000 1.059 291 D HN 0.576 nan 8.370 nan 0.000 0.493 292 C N 3.198 122.500 119.300 0.003 0.000 2.562 292 C HA 0.328 4.788 4.460 0.000 0.000 0.266 292 C C 1.399 176.390 174.990 0.003 0.000 1.382 292 C CA 0.411 59.430 59.018 0.003 0.000 1.742 292 C CB -1.388 26.354 27.740 0.002 0.000 1.812 292 C HN 0.879 nan 8.230 nan 0.000 0.559 293 G N 0.740 109.542 108.800 0.003 0.000 2.804 293 G HA2 -0.046 3.914 3.960 0.000 0.000 0.230 293 G HA3 -0.046 3.914 3.960 0.000 0.000 0.230 293 G C -1.052 173.849 174.900 0.003 0.000 1.386 293 G CA 0.101 45.202 45.100 0.003 0.000 0.875 293 G HN 0.597 nan 8.290 nan 0.000 0.557 294 I N -0.388 120.183 120.570 0.003 0.000 2.882 294 I HA 0.681 4.851 4.170 0.000 0.000 0.298 294 I C -0.211 175.907 176.117 0.002 0.000 1.462 294 I CA 0.741 62.042 61.300 0.002 0.000 1.000 294 I CB 1.757 39.759 38.000 0.002 0.000 1.340 294 I HN 1.856 nan 8.210 nan 0.000 0.462 295 E N 0.000 120.201 120.200 0.002 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.401 56.400 0.002 0.000 0.976 295 E CB 0.000 29.701 29.700 0.002 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440