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 3mkw_1_P DATA FIRST_RESID 157 DATA SEQUENCE PTSAYERGQR YASRLQNEFA GNISALADAE NISRKIITRC INTAKLPKSV DATA SEQUENCE VALFSHPGEL SARSGDALQK AFTDKEELLK QQASNLHEQK KAGVIFEADE DATA SEQUENCE VITLLTSVLK TSSAS 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 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P C 0.000 177.328 177.300 0.047 0.000 1.155 157 P CA 0.000 63.119 63.100 0.032 0.000 0.800 157 P CB 0.000 31.716 31.700 0.026 0.000 0.726 158 T N 0.051 114.619 114.554 0.022 0.000 2.866 158 T HA 0.340 4.690 4.350 -0.000 0.000 0.293 158 T C 0.844 175.536 174.700 -0.013 0.000 1.005 158 T CA 0.067 62.173 62.100 0.010 0.000 1.162 158 T CB -0.049 68.803 68.868 -0.026 0.000 0.968 158 T HN 0.581 nan 8.240 nan 0.000 0.530 159 S N 2.696 118.384 115.700 -0.021 0.000 2.572 159 S HA 0.370 4.840 4.470 -0.000 0.000 0.267 159 S C 1.794 176.358 174.600 -0.059 0.000 1.361 159 S CA -0.558 57.606 58.200 -0.061 0.000 1.009 159 S CB 0.316 63.433 63.200 -0.139 0.000 0.888 159 S HN 1.102 nan 8.310 nan 0.000 0.553 160 A N 1.295 124.081 122.820 -0.057 0.000 1.865 160 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 160 A C 1.951 179.508 177.584 -0.044 0.000 1.191 160 A CA 1.867 53.870 52.037 -0.057 0.000 0.623 160 A CB -1.662 17.315 19.000 -0.038 0.000 0.826 160 A HN 1.059 nan 8.150 nan 0.000 0.444 161 Y N 0.944 121.170 120.300 -0.124 0.000 2.102 161 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 161 Y C 2.341 178.178 175.900 -0.104 0.000 1.178 161 Y CA 2.522 60.562 58.100 -0.101 0.000 1.146 161 Y CB -0.311 38.090 38.460 -0.099 0.000 0.968 161 Y HN 0.534 nan 8.280 nan 0.000 0.504 162 E N -0.358 119.867 120.200 0.041 0.000 2.012 162 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 162 E C 2.273 178.762 176.600 -0.184 0.000 1.007 162 E CA 1.547 57.921 56.400 -0.043 0.000 0.816 162 E CB -0.299 29.390 29.700 -0.019 0.000 0.762 162 E HN 0.444 nan 8.360 nan 0.000 0.451 163 R N 0.258 120.610 120.500 -0.247 0.000 2.134 163 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 163 R C 2.533 178.489 176.300 -0.573 0.000 1.143 163 R CA 1.368 57.165 56.100 -0.504 0.000 0.957 163 R CB -0.879 29.090 30.300 -0.552 0.000 0.867 163 R HN 0.289 nan 8.270 nan 0.000 0.441 164 G N 0.965 109.559 108.800 -0.344 0.000 2.529 164 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 164 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 164 G C 1.248 176.034 174.900 -0.189 0.000 1.177 164 G CA 0.963 45.934 45.100 -0.215 0.000 0.773 164 G HN 0.401 nan 8.290 nan 0.000 0.573 165 Q N -0.436 119.208 119.800 -0.260 0.000 2.030 165 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 165 Q C 2.684 178.631 176.000 -0.090 0.000 0.986 165 Q CA 1.281 56.972 55.803 -0.186 0.000 0.843 165 Q CB -0.288 28.336 28.738 -0.189 0.000 0.904 165 Q HN 0.430 nan 8.270 nan 0.000 0.420 166 R N 0.314 120.748 120.500 -0.110 0.000 2.080 166 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 166 R C 2.127 178.475 176.300 0.080 0.000 1.137 166 R CA 1.538 57.615 56.100 -0.038 0.000 0.943 166 R CB -0.416 29.833 30.300 -0.086 0.000 0.846 166 R HN 0.399 nan 8.270 nan 0.000 0.431 167 Y N 0.138 120.416 120.300 -0.037 0.000 2.030 167 Y HA -0.329 4.221 4.550 -0.000 0.000 0.274 167 Y C 2.617 178.501 175.900 -0.025 0.000 1.153 167 Y CA 0.657 58.734 58.100 -0.039 0.000 1.115 167 Y CB -0.387 38.038 38.460 -0.058 0.000 0.969 167 Y HN 0.323 nan 8.280 nan 0.000 0.488 168 A N -0.077 122.830 122.820 0.144 0.000 1.997 168 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 168 A C 2.373 179.996 177.584 0.064 0.000 1.172 168 A CA 2.313 54.390 52.037 0.068 0.000 0.645 168 A CB -1.117 17.892 19.000 0.016 0.000 0.813 168 A HN 0.565 nan 8.150 nan 0.000 0.454 169 S N -0.209 115.531 115.700 0.067 0.000 2.335 169 S HA -0.201 4.269 4.470 -0.000 0.000 0.216 169 S C 2.101 176.763 174.600 0.103 0.000 1.032 169 S CA 1.247 59.486 58.200 0.065 0.000 1.000 169 S CB -0.534 62.697 63.200 0.051 0.000 0.928 169 S HN 0.616 nan 8.310 nan 0.000 0.434 170 R N 0.598 121.186 120.500 0.148 0.000 2.117 170 R HA -0.043 4.297 4.340 -0.000 0.000 0.243 170 R C 2.433 178.915 176.300 0.305 0.000 1.143 170 R CA 1.433 57.679 56.100 0.243 0.000 0.968 170 R CB -0.778 29.701 30.300 0.298 0.000 0.863 170 R HN 0.407 nan 8.270 nan 0.000 0.444 171 L N 1.416 122.748 121.223 0.181 0.000 2.017 171 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 171 L C 2.266 179.213 176.870 0.128 0.000 1.073 171 L CA 1.915 56.838 54.840 0.139 0.000 0.745 171 L CB -0.748 41.340 42.059 0.049 0.000 0.894 171 L HN 0.310 nan 8.230 nan 0.000 0.432 172 Q N -0.822 119.032 119.800 0.090 0.000 2.230 172 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 172 Q C 1.121 177.152 176.000 0.052 0.000 0.963 172 Q CA 1.137 56.975 55.803 0.059 0.000 0.866 172 Q CB 0.355 29.117 28.738 0.040 0.000 0.931 172 Q HN 0.616 nan 8.270 nan 0.000 0.452 173 N N 0.022 118.760 118.700 0.062 0.000 2.683 173 N HA -0.022 4.718 4.740 -0.000 0.000 0.220 173 N C 1.166 176.660 175.510 -0.027 0.000 1.163 173 N CA 0.251 53.312 53.050 0.018 0.000 1.149 173 N CB -0.612 37.883 38.487 0.014 0.000 1.495 173 N HN 0.116 nan 8.380 nan 0.000 0.550 174 E N 0.068 120.229 120.200 -0.066 0.000 2.324 174 E HA -0.175 4.175 4.350 -0.000 0.000 0.205 174 E C -0.039 176.092 176.600 -0.782 0.000 1.031 174 E CA 1.391 57.563 56.400 -0.379 0.000 0.836 174 E CB -0.178 29.308 29.700 -0.357 0.000 0.742 174 E HN 0.351 nan 8.360 nan 0.000 0.491 175 F N -1.495 118.450 119.950 -0.008 0.000 2.859 175 F HA 0.387 4.914 4.527 -0.000 0.000 0.324 175 F C 0.060 175.852 175.800 -0.013 0.000 1.158 175 F CA -0.197 57.795 58.000 -0.013 0.000 1.147 175 F CB 0.406 39.393 39.000 -0.022 0.000 1.137 175 F HN -0.213 nan 8.300 nan 0.000 0.516 176 A N 0.894 123.773 122.820 0.099 0.000 1.759 176 A HA 0.122 4.442 4.320 -0.000 0.000 0.237 176 A C 1.753 179.379 177.584 0.071 0.000 1.234 176 A CA 1.097 53.172 52.037 0.063 0.000 0.741 176 A CB -1.548 17.470 19.000 0.028 0.000 1.184 176 A HN 1.705 nan 8.150 nan 0.000 0.272 177 G N 1.160 110.000 108.800 0.067 0.000 2.280 177 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.282 177 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.282 177 G C 0.279 175.199 174.900 0.034 0.000 1.000 177 G CA 0.772 45.898 45.100 0.043 0.000 0.751 177 G HN 1.583 nan 8.290 nan 0.000 0.515 178 N N 0.611 119.346 118.700 0.058 0.000 2.589 178 N HA 0.250 4.990 4.740 -0.000 0.000 0.232 178 N C 1.751 177.245 175.510 -0.025 0.000 1.015 178 N CA -0.731 52.338 53.050 0.031 0.000 0.931 178 N CB 0.155 38.683 38.487 0.068 0.000 1.150 178 N HN -0.003 nan 8.380 nan 0.000 0.512 179 I N 1.802 122.339 120.570 -0.055 0.000 2.091 179 I HA -0.301 3.869 4.170 -0.000 0.000 0.239 179 I C 2.136 178.161 176.117 -0.153 0.000 1.061 179 I CA 1.158 62.389 61.300 -0.114 0.000 1.317 179 I CB -1.481 36.465 38.000 -0.090 0.000 1.031 179 I HN 0.426 nan 8.210 nan 0.000 0.401 180 S N 1.191 116.831 115.700 -0.101 0.000 2.380 180 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 180 S C 2.235 176.759 174.600 -0.126 0.000 1.043 180 S CA 1.581 59.722 58.200 -0.098 0.000 1.038 180 S CB -0.570 62.599 63.200 -0.052 0.000 0.872 180 S HN 0.604 nan 8.310 nan 0.000 0.456 181 A N 1.504 124.264 122.820 -0.100 0.000 1.865 181 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 181 A C 2.159 179.457 177.584 -0.475 0.000 1.191 181 A CA 1.427 53.415 52.037 -0.081 0.000 0.623 181 A CB -0.906 18.206 19.000 0.187 0.000 0.826 181 A HN 0.451 nan 8.150 nan 0.000 0.444 182 L N -0.791 119.974 121.223 -0.765 0.000 2.012 182 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 182 L C 2.986 179.478 176.870 -0.630 0.000 1.073 182 L CA 1.462 55.644 54.840 -1.097 0.000 0.748 182 L CB -0.510 41.115 42.059 -0.723 0.000 0.891 182 L HN 0.463 nan 8.230 nan 0.000 0.431 183 A N -0.268 122.299 122.820 -0.423 0.000 1.873 183 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 183 A C 1.948 179.393 177.584 -0.231 0.000 1.193 183 A CA 2.267 54.122 52.037 -0.304 0.000 0.629 183 A CB -0.886 17.986 19.000 -0.213 0.000 0.826 183 A HN 0.526 nan 8.150 nan 0.000 0.447 184 D N -0.247 120.036 120.400 -0.194 0.000 2.123 184 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 184 D C 2.287 178.522 176.300 -0.108 0.000 0.992 184 D CA 1.498 55.428 54.000 -0.116 0.000 0.833 184 D CB -0.287 40.473 40.800 -0.067 0.000 0.954 184 D HN 0.455 nan 8.370 nan 0.000 0.455 185 A N 1.750 124.460 122.820 -0.183 0.000 1.834 185 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 185 A C 1.988 179.521 177.584 -0.085 0.000 1.203 185 A CA 1.336 53.308 52.037 -0.109 0.000 0.621 185 A CB -0.476 18.386 19.000 -0.230 0.000 0.841 185 A HN 0.049 nan 8.150 nan 0.000 0.446 186 E N -0.249 119.860 120.200 -0.152 0.000 2.401 186 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 186 E C 0.255 176.822 176.600 -0.055 0.000 1.023 186 E CA 0.646 57.000 56.400 -0.077 0.000 0.859 186 E CB -0.772 28.852 29.700 -0.127 0.000 0.780 186 E HN 0.735 nan 8.360 nan 0.000 0.523 187 N N 0.068 118.720 118.700 -0.079 0.000 2.708 187 N HA -0.210 4.530 4.740 -0.000 0.000 0.255 187 N C -1.227 174.255 175.510 -0.046 0.000 1.046 187 N CA 0.223 53.242 53.050 -0.052 0.000 0.715 187 N CB -1.065 37.409 38.487 -0.022 0.000 0.895 187 N HN 0.056 nan 8.380 nan 0.000 0.545 188 I N -2.451 118.075 120.570 -0.075 0.000 2.775 188 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 188 I C 0.442 176.509 176.117 -0.083 0.000 1.287 188 I CA -0.977 60.288 61.300 -0.058 0.000 1.029 188 I CB 1.204 39.184 38.000 -0.034 0.000 1.282 188 I HN 0.015 nan 8.210 nan 0.000 0.426 189 S N 2.515 118.181 115.700 -0.056 0.000 2.558 189 S HA 0.007 4.477 4.470 -0.000 0.000 0.297 189 S C 1.426 175.975 174.600 -0.084 0.000 1.283 189 S CA 0.370 58.535 58.200 -0.058 0.000 1.044 189 S CB 0.329 63.508 63.200 -0.036 0.000 0.789 189 S HN 0.749 nan 8.310 nan 0.000 0.500 190 R N 2.750 123.199 120.500 -0.086 0.000 2.096 190 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 190 R C 2.412 178.663 176.300 -0.082 0.000 1.127 190 R CA 1.764 57.801 56.100 -0.104 0.000 0.968 190 R CB -0.249 30.000 30.300 -0.084 0.000 0.861 190 R HN 0.681 nan 8.270 nan 0.000 0.440 191 K N 0.728 121.097 120.400 -0.051 0.000 2.034 191 K HA -0.209 4.111 4.320 -0.000 0.000 0.214 191 K C 1.984 178.573 176.600 -0.018 0.000 1.051 191 K CA 1.602 57.871 56.287 -0.029 0.000 0.931 191 K CB -0.071 32.417 32.500 -0.019 0.000 0.715 191 K HN 0.031 nan 8.250 nan 0.000 0.446 192 I N 1.825 122.386 120.570 -0.014 0.000 2.087 192 I HA -0.351 3.819 4.170 -0.000 0.000 0.240 192 I C 2.391 178.542 176.117 0.057 0.000 1.054 192 I CA 1.488 62.804 61.300 0.027 0.000 1.311 192 I CB -1.207 36.814 38.000 0.036 0.000 1.024 192 I HN 0.260 nan 8.210 nan 0.000 0.402 193 I N 0.618 121.152 120.570 -0.060 0.000 2.118 193 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 193 I C 2.607 178.734 176.117 0.017 0.000 1.070 193 I CA 1.809 63.031 61.300 -0.129 0.000 1.327 193 I CB -1.825 35.957 38.000 -0.364 0.000 1.034 193 I HN 0.265 nan 8.210 nan 0.000 0.405 194 T N 0.821 115.362 114.554 -0.022 0.000 2.635 194 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 194 T C 2.113 176.828 174.700 0.024 0.000 1.040 194 T CA 1.567 63.666 62.100 -0.002 0.000 1.156 194 T CB -0.233 68.627 68.868 -0.014 0.000 0.863 194 T HN 0.298 nan 8.240 nan 0.000 0.430 195 R N -0.045 120.473 120.500 0.030 0.000 2.082 195 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 195 R C 2.873 179.199 176.300 0.042 0.000 1.136 195 R CA 1.769 57.889 56.100 0.033 0.000 0.935 195 R CB -0.918 29.399 30.300 0.029 0.000 0.842 195 R HN 0.393 nan 8.270 nan 0.000 0.430 196 C N 0.649 119.994 119.300 0.075 0.000 2.413 196 C HA -0.123 4.337 4.460 -0.000 0.000 0.276 196 C C 2.662 177.666 174.990 0.023 0.000 1.236 196 C CA 0.306 59.354 59.018 0.051 0.000 1.735 196 C CB -0.875 26.915 27.740 0.083 0.000 2.031 196 C HN 0.433 nan 8.230 nan 0.000 0.474 197 I N 1.942 122.556 120.570 0.073 0.000 2.091 197 I HA -0.209 3.961 4.170 -0.000 0.000 0.239 197 I C 2.154 178.266 176.117 -0.008 0.000 1.061 197 I CA 1.832 63.149 61.300 0.027 0.000 1.317 197 I CB -1.604 36.421 38.000 0.041 0.000 1.031 197 I HN 0.456 nan 8.210 nan 0.000 0.401 198 N N 0.542 119.250 118.700 0.012 0.000 2.205 198 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 198 N C 1.779 177.303 175.510 0.023 0.000 1.015 198 N CA 1.770 54.831 53.050 0.018 0.000 0.862 198 N CB -0.586 37.917 38.487 0.028 0.000 0.986 198 N HN 0.419 nan 8.380 nan 0.000 0.429 199 T N 1.078 115.642 114.554 0.016 0.000 2.708 199 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 199 T C 1.921 176.637 174.700 0.028 0.000 1.037 199 T CA 1.315 63.442 62.100 0.045 0.000 1.146 199 T CB -0.276 68.612 68.868 0.034 0.000 0.865 199 T HN 0.365 nan 8.240 nan 0.000 0.435 200 A N 1.212 123.933 122.820 -0.164 0.000 2.172 200 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 200 A C 2.054 179.505 177.584 -0.221 0.000 1.154 200 A CA 0.996 52.730 52.037 -0.504 0.000 0.701 200 A CB -0.365 18.335 19.000 -0.499 0.000 0.789 200 A HN 0.435 nan 8.150 nan 0.000 0.465 201 K N -0.561 119.810 120.400 -0.049 0.000 2.459 201 K HA 0.195 4.515 4.320 -0.000 0.000 0.193 201 K C -0.177 176.469 176.600 0.076 0.000 1.030 201 K CA -0.077 56.218 56.287 0.012 0.000 1.026 201 K CB -0.107 32.404 32.500 0.020 0.000 0.809 201 K HN 0.433 nan 8.250 nan 0.000 0.504 202 L N 2.351 123.659 121.223 0.142 0.000 2.426 202 L HA 0.130 4.470 4.340 -0.000 0.000 0.271 202 L C -2.167 174.813 176.870 0.183 0.000 1.169 202 L CA -2.113 52.822 54.840 0.159 0.000 0.836 202 L CB 0.049 42.216 42.059 0.180 0.000 1.112 202 L HN -0.198 nan 8.230 nan 0.000 0.465 203 P HA -0.013 nan 4.420 nan 0.000 0.265 203 P C 0.020 177.363 177.300 0.072 0.000 1.187 203 P CA -0.205 62.938 63.100 0.071 0.000 0.766 203 P CB 0.466 32.175 31.700 0.015 0.000 0.820 204 K N 1.846 122.287 120.400 0.069 0.000 2.034 204 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 204 K C 2.007 178.604 176.600 -0.005 0.000 1.051 204 K CA 2.375 58.671 56.287 0.014 0.000 0.931 204 K CB -1.401 31.116 32.500 0.027 0.000 0.715 204 K HN 0.647 nan 8.250 nan 0.000 0.446 205 S N 1.248 116.969 115.700 0.036 0.000 2.359 205 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 205 S C 2.327 176.988 174.600 0.103 0.000 1.039 205 S CA 1.940 60.208 58.200 0.112 0.000 1.042 205 S CB -1.089 62.178 63.200 0.112 0.000 0.915 205 S HN 0.042 nan 8.310 nan 0.000 0.439 206 V N 2.162 122.083 119.914 0.011 0.000 2.324 206 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 206 V C 2.718 178.840 176.094 0.047 0.000 1.060 206 V CA 1.902 64.182 62.300 -0.034 0.000 1.042 206 V CB -1.070 30.744 31.823 -0.016 0.000 0.650 206 V HN 0.524 nan 8.190 nan 0.000 0.450 207 V N 0.478 120.412 119.914 0.033 0.000 2.407 207 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 207 V C 2.702 178.867 176.094 0.117 0.000 1.055 207 V CA 1.832 64.147 62.300 0.026 0.000 1.049 207 V CB -1.352 30.216 31.823 -0.424 0.000 0.662 207 V HN 0.561 nan 8.190 nan 0.000 0.455 208 A N -0.082 122.768 122.820 0.049 0.000 2.076 208 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 208 A C 2.038 179.690 177.584 0.113 0.000 1.160 208 A CA 1.484 53.582 52.037 0.101 0.000 0.653 208 A CB -0.555 18.527 19.000 0.137 0.000 0.801 208 A HN 0.453 nan 8.150 nan 0.000 0.455 209 L N -1.460 119.693 121.223 -0.117 0.000 2.353 209 L HA -0.006 4.334 4.340 -0.000 0.000 0.220 209 L C 0.094 176.692 176.870 -0.453 0.000 1.133 209 L CA 1.070 55.648 54.840 -0.436 0.000 0.798 209 L CB -0.719 40.855 42.059 -0.807 0.000 0.922 209 L HN 0.345 nan 8.230 nan 0.000 0.445 210 F N -1.667 118.274 119.950 -0.014 0.000 2.422 210 F HA 0.241 4.768 4.527 -0.000 0.000 0.333 210 F C 1.787 177.602 175.800 0.026 0.000 1.095 210 F CA -0.210 57.793 58.000 0.004 0.000 1.038 210 F CB 0.842 39.826 39.000 -0.027 0.000 1.156 210 F HN -0.121 nan 8.300 nan 0.000 0.483 211 S N 0.749 116.583 115.700 0.223 0.000 2.359 211 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 211 S C 0.430 175.152 174.600 0.203 0.000 1.039 211 S CA 1.466 59.767 58.200 0.167 0.000 1.042 211 S CB -0.663 62.623 63.200 0.144 0.000 0.915 211 S HN 0.739 nan 8.310 nan 0.000 0.439 212 H N 2.941 122.072 119.070 0.102 0.000 2.529 212 H HA 0.442 4.998 4.556 -0.000 0.000 0.348 212 H C -2.126 173.220 175.328 0.030 0.000 1.079 212 H CA -2.090 53.989 56.048 0.052 0.000 1.198 212 H CB 1.962 31.741 29.762 0.029 0.000 1.521 212 H HN -0.102 nan 8.280 nan 0.000 0.514 213 P HA -0.129 nan 4.420 nan 0.000 0.220 213 P C 1.177 178.187 177.300 -0.484 0.000 1.144 213 P CA 1.584 64.425 63.100 -0.432 0.000 0.800 213 P CB 0.011 31.482 31.700 -0.382 0.000 0.772 214 G N 0.425 108.774 108.800 -0.751 0.000 2.471 214 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 214 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 214 G C 1.452 176.271 174.900 -0.135 0.000 1.125 214 G CA 0.173 45.119 45.100 -0.257 0.000 0.775 214 G HN 0.318 nan 8.290 nan 0.000 0.548 215 E N -0.946 119.160 120.200 -0.158 0.000 2.338 215 E HA 0.005 4.355 4.350 -0.000 0.000 0.197 215 E C 0.259 176.579 176.600 -0.467 0.000 1.007 215 E CA -0.206 56.093 56.400 -0.169 0.000 0.849 215 E CB 0.087 29.796 29.700 0.015 0.000 0.774 215 E HN 0.300 nan 8.360 nan 0.000 0.506 216 L N 1.713 122.544 121.223 -0.654 0.000 2.255 216 L HA 0.120 4.460 4.340 -0.000 0.000 0.289 216 L C -0.043 176.644 176.870 -0.305 0.000 1.046 216 L CA -0.445 53.973 54.840 -0.702 0.000 0.816 216 L CB 0.838 42.429 42.059 -0.780 0.000 1.197 216 L HN -0.164 nan 8.230 nan 0.000 0.427 217 S N 3.652 119.229 115.700 -0.205 0.000 2.576 217 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 217 S C 1.446 176.005 174.600 -0.068 0.000 1.339 217 S CA -0.172 57.967 58.200 -0.102 0.000 1.039 217 S CB 1.229 64.391 63.200 -0.063 0.000 0.902 217 S HN 0.894 nan 8.310 nan 0.000 0.516 218 A N 2.670 125.467 122.820 -0.039 0.000 1.892 218 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 218 A C 2.306 179.888 177.584 -0.005 0.000 1.188 218 A CA 1.896 53.925 52.037 -0.014 0.000 0.631 218 A CB -0.963 18.037 19.000 0.001 0.000 0.822 218 A HN 0.950 nan 8.150 nan 0.000 0.447 219 R N -0.384 120.113 120.500 -0.006 0.000 2.094 219 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 219 R C 2.520 178.823 176.300 0.005 0.000 1.137 219 R CA 2.178 58.279 56.100 0.001 0.000 0.943 219 R CB -0.378 29.922 30.300 -0.001 0.000 0.850 219 R HN 0.516 nan 8.270 nan 0.000 0.433 220 S N -0.848 114.850 115.700 -0.004 0.000 2.371 220 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 220 S C 1.857 176.472 174.600 0.026 0.000 1.029 220 S CA 1.006 59.213 58.200 0.011 0.000 0.978 220 S CB -0.374 62.826 63.200 -0.001 0.000 0.833 220 S HN 0.673 nan 8.310 nan 0.000 0.466 221 G N 1.966 110.770 108.800 0.007 0.000 2.476 221 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 221 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 221 G C 1.180 176.111 174.900 0.053 0.000 1.164 221 G CA 1.257 46.379 45.100 0.036 0.000 0.768 221 G HN 0.500 nan 8.290 nan 0.000 0.560 222 D N 1.083 121.505 120.400 0.036 0.000 2.088 222 D HA -0.133 4.507 4.640 -0.000 0.000 0.191 222 D C 2.853 179.178 176.300 0.043 0.000 0.992 222 D CA 1.635 55.656 54.000 0.036 0.000 0.831 222 D CB -0.358 40.456 40.800 0.023 0.000 0.973 222 D HN 0.224 nan 8.370 nan 0.000 0.447 223 A N 0.807 123.649 122.820 0.037 0.000 1.917 223 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 223 A C 2.283 179.904 177.584 0.061 0.000 1.182 223 A CA 1.430 53.487 52.037 0.035 0.000 0.633 223 A CB -0.880 18.136 19.000 0.026 0.000 0.819 223 A HN 0.388 nan 8.150 nan 0.000 0.448 224 L N -0.379 120.903 121.223 0.098 0.000 2.012 224 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 224 L C 2.536 179.541 176.870 0.225 0.000 1.073 224 L CA 2.497 57.447 54.840 0.182 0.000 0.748 224 L CB -0.906 41.257 42.059 0.173 0.000 0.891 224 L HN 0.554 nan 8.230 nan 0.000 0.431 225 Q N 0.106 119.995 119.800 0.148 0.000 1.975 225 Q HA -0.262 4.078 4.340 -0.000 0.000 0.205 225 Q C 2.233 178.303 176.000 0.117 0.000 0.990 225 Q CA 2.225 58.109 55.803 0.135 0.000 0.845 225 Q CB -0.171 28.619 28.738 0.087 0.000 0.913 225 Q HN 0.545 nan 8.270 nan 0.000 0.420 226 K N 0.158 120.599 120.400 0.068 0.000 2.034 226 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 226 K C 2.179 178.785 176.600 0.010 0.000 1.051 226 K CA 1.525 57.832 56.287 0.034 0.000 0.931 226 K CB -0.396 32.112 32.500 0.014 0.000 0.715 226 K HN 0.297 nan 8.250 nan 0.000 0.446 227 A N 0.874 123.686 122.820 -0.015 0.000 1.927 227 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 227 A C 1.731 179.151 177.584 -0.274 0.000 1.185 227 A CA 1.568 53.510 52.037 -0.158 0.000 0.639 227 A CB -0.649 18.228 19.000 -0.206 0.000 0.820 227 A HN 0.306 nan 8.150 nan 0.000 0.451 228 F N 0.270 120.224 119.950 0.008 0.000 2.660 228 F HA 0.130 4.657 4.527 -0.000 0.000 0.302 228 F C 0.856 176.661 175.800 0.009 0.000 1.103 228 F CA -0.046 57.958 58.000 0.007 0.000 1.340 228 F CB -0.121 38.884 39.000 0.009 0.000 1.048 228 F HN -0.109 nan 8.300 nan 0.000 0.551 229 T N 1.393 116.024 114.554 0.127 0.000 2.933 229 T HA -0.098 4.252 4.350 -0.000 0.000 0.306 229 T C 0.323 175.066 174.700 0.073 0.000 1.045 229 T CA 0.430 62.582 62.100 0.087 0.000 1.143 229 T CB 0.100 68.996 68.868 0.047 0.000 1.003 229 T HN 0.270 nan 8.240 nan 0.000 0.540 230 D N 1.669 122.109 120.400 0.067 0.000 2.870 230 D HA -0.137 4.503 4.640 -0.000 0.000 0.228 230 D C 0.377 176.721 176.300 0.072 0.000 1.147 230 D CA 1.076 55.108 54.000 0.054 0.000 0.757 230 D CB -0.515 40.305 40.800 0.034 0.000 1.091 230 D HN 0.661 nan 8.370 nan 0.000 0.429 231 K N -0.574 119.895 120.400 0.114 0.000 3.017 231 K HA 0.032 4.352 4.320 -0.000 0.000 0.178 231 K C 1.050 177.744 176.600 0.157 0.000 1.103 231 K CA -0.143 56.237 56.287 0.156 0.000 1.084 231 K CB 0.815 33.457 32.500 0.237 0.000 0.711 231 K HN 0.045 nan 8.250 nan 0.000 0.416 232 E N 1.444 121.698 120.200 0.089 0.000 2.118 232 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 232 E C 1.308 177.906 176.600 -0.004 0.000 0.992 232 E CA 1.389 57.810 56.400 0.036 0.000 0.804 232 E CB 0.399 30.118 29.700 0.032 0.000 0.741 232 E HN 0.172 nan 8.360 nan 0.000 0.458 233 E N 0.943 121.152 120.200 0.015 0.000 2.031 233 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 233 E C 2.192 178.783 176.600 -0.015 0.000 0.994 233 E CA 0.644 57.045 56.400 0.001 0.000 0.800 233 E CB -0.554 29.154 29.700 0.014 0.000 0.752 233 E HN 0.370 nan 8.360 nan 0.000 0.447 234 L N 0.746 121.981 121.223 0.019 0.000 1.997 234 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 234 L C 2.560 179.367 176.870 -0.106 0.000 1.074 234 L CA 1.377 56.234 54.840 0.028 0.000 0.763 234 L CB -0.443 41.712 42.059 0.161 0.000 0.890 234 L HN 0.224 nan 8.230 nan 0.000 0.434 235 L N -0.052 121.005 121.223 -0.276 0.000 1.971 235 L HA -0.337 4.003 4.340 -0.000 0.000 0.215 235 L C 2.755 179.434 176.870 -0.318 0.000 1.072 235 L CA 1.969 56.431 54.840 -0.629 0.000 0.758 235 L CB -0.342 41.299 42.059 -0.697 0.000 0.889 235 L HN 0.325 nan 8.230 nan 0.000 0.433 236 K N -0.652 119.641 120.400 -0.178 0.000 2.059 236 K HA -0.289 4.031 4.320 -0.000 0.000 0.212 236 K C 2.060 178.614 176.600 -0.077 0.000 1.050 236 K CA 2.122 58.350 56.287 -0.098 0.000 0.927 236 K CB -0.235 32.236 32.500 -0.049 0.000 0.714 236 K HN 0.467 nan 8.250 nan 0.000 0.447 237 Q N 0.334 120.094 119.800 -0.067 0.000 2.030 237 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 237 Q C 2.277 178.244 176.000 -0.055 0.000 0.986 237 Q CA 1.718 57.496 55.803 -0.041 0.000 0.843 237 Q CB -0.103 28.621 28.738 -0.023 0.000 0.904 237 Q HN 0.195 nan 8.270 nan 0.000 0.420 238 Q N 0.389 120.135 119.800 -0.090 0.000 2.226 238 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 238 Q C 1.655 177.571 176.000 -0.141 0.000 0.975 238 Q CA 1.644 57.386 55.803 -0.102 0.000 0.866 238 Q CB -0.282 28.387 28.738 -0.113 0.000 0.915 238 Q HN 0.375 nan 8.270 nan 0.000 0.440 239 A N -0.650 122.073 122.820 -0.162 0.000 1.897 239 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 239 A C 2.276 179.801 177.584 -0.098 0.000 1.181 239 A CA 1.552 53.475 52.037 -0.190 0.000 0.620 239 A CB -1.062 17.845 19.000 -0.155 0.000 0.821 239 A HN 0.450 nan 8.150 nan 0.000 0.443 240 S N 0.364 116.066 115.700 0.002 0.000 2.353 240 S HA -0.267 4.203 4.470 -0.000 0.000 0.222 240 S C 2.164 176.799 174.600 0.058 0.000 1.035 240 S CA 1.883 60.131 58.200 0.080 0.000 1.025 240 S CB -0.624 62.599 63.200 0.037 0.000 0.902 240 S HN 0.676 nan 8.310 nan 0.000 0.440 241 N N 1.577 120.279 118.700 0.005 0.000 2.023 241 N HA -0.162 4.578 4.740 -0.000 0.000 0.200 241 N C 1.762 177.281 175.510 0.016 0.000 1.048 241 N CA 2.450 55.504 53.050 0.006 0.000 0.872 241 N CB -1.062 37.413 38.487 -0.019 0.000 1.070 241 N HN 0.535 nan 8.380 nan 0.000 0.441 242 L N -0.443 120.739 121.223 -0.068 0.000 2.189 242 L HA -0.203 4.137 4.340 -0.000 0.000 0.214 242 L C 2.402 179.293 176.870 0.036 0.000 1.097 242 L CA 1.062 55.842 54.840 -0.099 0.000 0.764 242 L CB -0.611 41.210 42.059 -0.396 0.000 0.900 242 L HN 0.388 nan 8.230 nan 0.000 0.436 243 H N 0.262 119.337 119.070 0.008 0.000 2.363 243 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 243 H C 2.134 177.484 175.328 0.037 0.000 1.074 243 H CA 1.294 57.353 56.048 0.019 0.000 1.354 243 H CB 0.159 29.910 29.762 -0.020 0.000 1.397 243 H HN 0.455 nan 8.280 nan 0.000 0.516 244 E N 0.550 120.847 120.200 0.161 0.000 2.106 244 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 244 E C 2.193 178.845 176.600 0.087 0.000 0.984 244 E CA 0.588 57.044 56.400 0.093 0.000 0.806 244 E CB 0.025 29.763 29.700 0.063 0.000 0.750 244 E HN 0.557 nan 8.360 nan 0.000 0.458 245 Q N 1.014 120.888 119.800 0.124 0.000 2.020 245 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 245 Q C 2.196 178.220 176.000 0.040 0.000 0.982 245 Q CA 1.573 57.445 55.803 0.114 0.000 0.838 245 Q CB -0.277 28.610 28.738 0.250 0.000 0.899 245 Q HN 0.270 nan 8.270 nan 0.000 0.423 246 K N 0.639 121.095 120.400 0.095 0.000 2.439 246 K HA -0.091 4.229 4.320 -0.000 0.000 0.197 246 K C 1.812 178.412 176.600 -0.001 0.000 1.041 246 K CA 1.138 57.405 56.287 -0.034 0.000 0.970 246 K CB 0.035 32.569 32.500 0.057 0.000 0.773 246 K HN -0.117 nan 8.250 nan 0.000 0.479 247 K N 1.651 122.076 120.400 0.041 0.000 2.155 247 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 247 K C 1.541 178.140 176.600 -0.002 0.000 1.052 247 K CA 1.073 57.374 56.287 0.023 0.000 0.948 247 K CB -0.148 32.372 32.500 0.033 0.000 0.728 247 K HN 0.246 nan 8.250 nan 0.000 0.448 248 A N -0.354 122.463 122.820 -0.006 0.000 2.359 248 A HA 0.386 4.706 4.320 -0.000 0.000 0.240 248 A C 1.145 178.704 177.584 -0.042 0.000 1.306 248 A CA 0.411 52.437 52.037 -0.018 0.000 0.898 248 A CB -0.896 18.098 19.000 -0.009 0.000 0.956 248 A HN 0.511 nan 8.150 nan 0.000 0.497 249 G N -1.528 107.238 108.800 -0.056 0.000 2.176 249 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 249 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 249 G C 0.278 175.095 174.900 -0.137 0.000 0.979 249 G CA 0.145 45.197 45.100 -0.079 0.000 0.641 249 G HN 0.774 nan 8.290 nan 0.000 0.530 250 V N 1.193 120.989 119.914 -0.197 0.000 2.924 250 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 250 V C 0.965 176.745 176.094 -0.522 0.000 1.073 250 V CA 0.090 62.173 62.300 -0.362 0.000 1.098 250 V CB 1.580 33.126 31.823 -0.461 0.000 1.000 250 V HN 0.307 nan 8.190 nan 0.000 0.484 251 I N 3.318 123.541 120.570 -0.578 0.000 2.466 251 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 251 I C -0.929 174.865 176.117 -0.539 0.000 1.026 251 I CA -0.121 60.896 61.300 -0.471 0.000 1.078 251 I CB 1.602 39.478 38.000 -0.206 0.000 1.249 251 I HN 0.414 nan 8.210 nan 0.000 0.429 252 F N 3.848 123.774 119.950 -0.040 0.000 2.631 252 F HA 0.630 5.157 4.527 -0.000 0.000 0.350 252 F C -0.065 175.718 175.800 -0.027 0.000 1.080 252 F CA -0.816 57.157 58.000 -0.047 0.000 1.026 252 F CB 1.229 40.172 39.000 -0.095 0.000 1.347 252 F HN 0.337 nan 8.300 nan 0.000 0.501 253 E N 0.360 120.689 120.200 0.214 0.000 2.367 253 E HA 0.505 4.855 4.350 -0.000 0.000 0.292 253 E C -0.025 176.678 176.600 0.171 0.000 0.900 253 E CA -0.357 56.135 56.400 0.153 0.000 0.807 253 E CB 0.895 30.661 29.700 0.110 0.000 1.337 253 E HN 0.784 nan 8.360 nan 0.000 0.394 254 A N 4.354 127.327 122.820 0.255 0.000 4.346 254 A HA -0.461 3.859 4.320 -0.000 0.000 0.347 254 A C 1.583 179.330 177.584 0.272 0.000 1.963 254 A CA 2.755 55.028 52.037 0.392 0.000 0.814 254 A CB -1.978 17.168 19.000 0.244 0.000 1.285 254 A HN 0.817 nan 8.150 nan 0.000 0.412 255 D N -0.770 119.727 120.400 0.161 0.000 2.200 255 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 255 D C 1.875 178.228 176.300 0.089 0.000 1.008 255 D CA 2.027 56.092 54.000 0.108 0.000 0.872 255 D CB -0.377 40.468 40.800 0.075 0.000 0.923 255 D HN 0.744 nan 8.370 nan 0.000 0.447 256 E N -0.581 119.670 120.200 0.086 0.000 2.072 256 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 256 E C 2.207 178.781 176.600 -0.043 0.000 0.985 256 E CA 1.052 57.481 56.400 0.049 0.000 0.801 256 E CB 0.154 29.922 29.700 0.113 0.000 0.750 256 E HN 0.135 nan 8.360 nan 0.000 0.452 257 V N 1.849 121.725 119.914 -0.064 0.000 2.214 257 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 257 V C 2.558 178.588 176.094 -0.106 0.000 1.051 257 V CA 2.196 64.356 62.300 -0.234 0.000 1.003 257 V CB -0.989 30.596 31.823 -0.396 0.000 0.635 257 V HN 0.494 nan 8.190 nan 0.000 0.447 258 I N 0.049 120.667 120.570 0.080 0.000 2.300 258 I HA -0.232 3.938 4.170 -0.000 0.000 0.252 258 I C 2.148 178.297 176.117 0.052 0.000 1.119 258 I CA 2.365 63.730 61.300 0.108 0.000 1.384 258 I CB -1.737 36.350 38.000 0.145 0.000 1.062 258 I HN 0.254 nan 8.210 nan 0.000 0.426 259 T N 1.305 115.872 114.554 0.021 0.000 2.857 259 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 259 T C 1.929 176.619 174.700 -0.016 0.000 1.048 259 T CA 1.561 63.667 62.100 0.010 0.000 1.139 259 T CB -0.402 68.472 68.868 0.009 0.000 0.874 259 T HN 0.334 nan 8.240 nan 0.000 0.455 260 L N 0.509 121.683 121.223 -0.081 0.000 1.994 260 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 260 L C 2.473 179.297 176.870 -0.077 0.000 1.071 260 L CA 0.778 55.541 54.840 -0.129 0.000 0.745 260 L CB -0.645 41.224 42.059 -0.316 0.000 0.892 260 L HN 0.200 nan 8.230 nan 0.000 0.431 261 L N -0.154 121.023 121.223 -0.078 0.000 1.963 261 L HA -0.269 4.071 4.340 -0.000 0.000 0.220 261 L C 2.669 179.669 176.870 0.218 0.000 1.076 261 L CA 2.405 57.248 54.840 0.005 0.000 0.772 261 L CB -1.952 40.102 42.059 -0.009 0.000 0.892 261 L HN 0.317 nan 8.230 nan 0.000 0.435 262 T N -0.149 114.540 114.554 0.224 0.000 2.778 262 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 262 T C 2.060 176.800 174.700 0.067 0.000 1.050 262 T CA 1.483 63.681 62.100 0.163 0.000 1.137 262 T CB -0.360 68.547 68.868 0.065 0.000 0.860 262 T HN 0.606 nan 8.240 nan 0.000 0.468 263 S N 1.584 117.314 115.700 0.050 0.000 2.392 263 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 263 S C 2.096 176.714 174.600 0.029 0.000 1.041 263 S CA 1.387 59.600 58.200 0.022 0.000 1.026 263 S CB -1.159 62.046 63.200 0.008 0.000 0.845 263 S HN 0.343 nan 8.310 nan 0.000 0.465 264 V N 2.174 122.132 119.914 0.073 0.000 2.317 264 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 264 V C 2.556 178.672 176.094 0.038 0.000 1.065 264 V CA 1.815 64.163 62.300 0.079 0.000 1.049 264 V CB -0.889 31.032 31.823 0.163 0.000 0.651 264 V HN 0.477 nan 8.190 nan 0.000 0.450 265 L N -0.751 120.463 121.223 -0.015 0.000 2.156 265 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 265 L C 1.156 177.992 176.870 -0.057 0.000 1.095 265 L CA 1.143 55.933 54.840 -0.084 0.000 0.770 265 L CB -1.185 40.739 42.059 -0.225 0.000 0.914 265 L HN 0.323 nan 8.230 nan 0.000 0.439 266 K N 0.254 120.629 120.400 -0.041 0.000 2.378 266 K HA 0.060 4.380 4.320 -0.000 0.000 0.288 266 K C 1.418 178.008 176.600 -0.016 0.000 1.057 266 K CA -0.040 56.230 56.287 -0.030 0.000 0.971 266 K CB 0.851 33.338 32.500 -0.023 0.000 0.975 266 K HN 0.000 nan 8.250 nan 0.000 0.475 267 T N 0.621 115.165 114.554 -0.017 0.000 2.684 267 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 267 T C 1.922 176.618 174.700 -0.006 0.000 1.036 267 T CA 1.840 63.934 62.100 -0.010 0.000 1.148 267 T CB -0.121 68.740 68.868 -0.011 0.000 0.863 267 T HN 0.610 nan 8.240 nan 0.000 0.436 268 S N 0.335 116.031 115.700 -0.007 0.000 2.356 268 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 268 S C 2.338 176.937 174.600 -0.001 0.000 1.032 268 S CA 1.790 59.988 58.200 -0.004 0.000 1.005 268 S CB -0.588 62.610 63.200 -0.005 0.000 0.867 268 S HN 0.433 nan 8.310 nan 0.000 0.449 269 S N 0.864 116.563 115.700 -0.002 0.000 2.349 269 S HA 0.008 4.478 4.470 -0.000 0.000 0.216 269 S C 2.178 176.781 174.600 0.004 0.000 1.033 269 S CA 1.501 59.702 58.200 0.001 0.000 1.021 269 S CB -1.009 62.191 63.200 -0.000 0.000 0.968 269 S HN 0.699 nan 8.310 nan 0.000 0.426 270 A N 0.625 123.448 122.820 0.005 0.000 2.032 270 A HA 0.180 4.500 4.320 -0.000 0.000 0.221 270 A C 1.453 179.042 177.584 0.008 0.000 1.165 270 A CA 1.987 54.029 52.037 0.009 0.000 0.645 270 A CB -1.307 17.700 19.000 0.012 0.000 0.807 270 A HN 0.794 nan 8.150 nan 0.000 0.453 271 S N 0.000 115.703 115.700 0.006 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.203 58.200 0.006 0.000 1.107 271 S CB 0.000 63.202 63.200 0.004 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517