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 3cl3_1_E DATA FIRST_RESID 196 DATA SEQUENCE SVQVDQLRMQ GQSVEAALRM ERQAASEEKR KLAQLQVAYH QLFQEYDNHI DATA SEQUENCE KSSVVGSE 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.600 174.600 -0.000 0.000 1.055 196 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 196 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 197 V N 2.181 122.095 119.914 -0.000 0.000 2.685 197 V HA 0.105 4.225 4.120 0.000 0.000 0.244 197 V C 2.461 178.555 176.094 -0.000 0.000 1.054 197 V CA 1.722 64.022 62.300 -0.000 0.000 1.076 197 V CB -0.480 31.343 31.823 -0.000 0.000 0.725 197 V HN 0.564 nan 8.190 nan 0.000 0.467 198 Q N 0.278 120.078 119.800 -0.000 0.000 2.170 198 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 198 Q C 2.161 178.161 176.000 -0.000 0.000 0.976 198 Q CA 1.877 57.680 55.803 -0.000 0.000 0.858 198 Q CB -0.008 28.730 28.738 -0.000 0.000 0.907 198 Q HN 0.520 nan 8.270 nan 0.000 0.433 199 V N 1.017 120.931 119.914 -0.000 0.000 2.323 199 V HA -0.225 3.895 4.120 0.000 0.000 0.244 199 V C 1.956 178.050 176.094 -0.000 0.000 1.041 199 V CA 2.072 64.372 62.300 -0.000 0.000 1.025 199 V CB -0.683 31.140 31.823 -0.000 0.000 0.656 199 V HN 0.498 nan 8.190 nan 0.000 0.451 200 D N 0.449 120.849 120.400 -0.000 0.000 2.149 200 D HA -0.206 4.435 4.640 0.000 0.000 0.198 200 D C 2.175 178.475 176.300 -0.000 0.000 0.990 200 D CA 1.805 55.805 54.000 -0.000 0.000 0.839 200 D CB 0.004 40.804 40.800 -0.000 0.000 0.948 200 D HN 0.455 nan 8.370 nan 0.000 0.460 201 Q N -0.210 119.590 119.800 -0.000 0.000 2.364 201 Q HA 0.080 4.420 4.340 0.000 0.000 0.207 201 Q C 2.237 178.237 176.000 -0.000 0.000 0.970 201 Q CA 1.117 56.920 55.803 -0.000 0.000 0.888 201 Q CB -0.620 28.118 28.738 -0.000 0.000 0.951 201 Q HN 0.511 nan 8.270 nan 0.000 0.469 202 L N -1.295 119.928 121.223 -0.000 0.000 2.185 202 L HA 0.070 4.410 4.340 0.000 0.000 0.198 202 L C 3.249 180.119 176.870 -0.001 0.000 1.079 202 L CA 0.801 55.640 54.840 -0.001 0.000 0.780 202 L CB -0.514 41.544 42.059 -0.001 0.000 0.955 202 L HN 0.441 nan 8.230 nan 0.000 0.462 203 R N 0.044 120.544 120.500 -0.001 0.000 2.154 203 R HA -0.201 4.139 4.340 0.000 0.000 0.248 203 R C 1.775 178.074 176.300 -0.000 0.000 1.155 203 R CA 1.951 58.051 56.100 -0.001 0.000 0.979 203 R CB -1.230 29.070 30.300 -0.000 0.000 0.869 203 R HN 0.260 nan 8.270 nan 0.000 0.452 204 M N -0.164 119.436 119.600 -0.000 0.000 2.334 204 M HA -0.024 4.456 4.480 0.000 0.000 0.266 204 M C 2.881 179.181 176.300 -0.000 0.000 1.082 204 M CA 1.794 57.094 55.300 -0.000 0.000 1.141 204 M CB -0.594 32.006 32.600 -0.000 0.000 1.380 204 M HN 0.671 nan 8.290 nan 0.000 0.440 205 Q N 0.135 119.935 119.800 -0.000 0.000 2.033 205 Q HA 0.076 4.416 4.340 0.000 0.000 0.196 205 Q C 2.250 178.250 176.000 -0.001 0.000 0.970 205 Q CA 1.611 57.414 55.803 -0.001 0.000 0.828 205 Q CB -1.824 26.913 28.738 -0.001 0.000 0.895 205 Q HN 0.597 nan 8.270 nan 0.000 0.440 206 G N 0.063 108.862 108.800 -0.001 0.000 2.450 206 G HA2 -0.125 3.835 3.960 0.000 0.000 0.220 206 G HA3 -0.125 3.835 3.960 0.000 0.000 0.220 206 G C 1.769 176.669 174.900 -0.001 0.000 1.130 206 G CA 2.145 47.244 45.100 -0.001 0.000 0.760 206 G HN 0.861 nan 8.290 nan 0.000 0.557 207 Q N 0.172 119.972 119.800 -0.001 0.000 2.167 207 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 207 Q C 2.681 178.681 176.000 -0.001 0.000 0.970 207 Q CA 1.897 57.699 55.803 -0.001 0.000 0.855 207 Q CB -0.882 27.856 28.738 -0.001 0.000 0.911 207 Q HN 0.528 nan 8.270 nan 0.000 0.438 208 S N -0.625 115.075 115.700 -0.001 0.000 2.399 208 S HA -0.117 4.353 4.470 0.000 0.000 0.231 208 S C 2.007 176.607 174.600 -0.001 0.000 1.022 208 S CA 1.352 59.551 58.200 -0.001 0.000 0.983 208 S CB -0.387 62.813 63.200 -0.001 0.000 0.803 208 S HN 0.556 nan 8.310 nan 0.000 0.480 209 V N 1.685 121.599 119.914 -0.001 0.000 2.239 209 V HA -0.109 4.011 4.120 0.000 0.000 0.242 209 V C 2.270 178.363 176.094 -0.001 0.000 1.038 209 V CA 2.012 64.311 62.300 -0.001 0.000 1.002 209 V CB -0.899 30.923 31.823 -0.001 0.000 0.641 209 V HN 0.510 nan 8.190 nan 0.000 0.449 210 E N 0.445 120.645 120.200 -0.001 0.000 2.284 210 E HA -0.243 4.107 4.350 0.000 0.000 0.200 210 E C 2.135 178.735 176.600 -0.001 0.000 1.008 210 E CA 1.248 57.648 56.400 -0.001 0.000 0.829 210 E CB -0.311 29.388 29.700 -0.001 0.000 0.744 210 E HN 0.628 nan 8.360 nan 0.000 0.491 211 A N 1.414 124.233 122.820 -0.001 0.000 1.854 211 A HA 0.026 4.346 4.320 0.000 0.000 0.214 211 A C 2.406 179.989 177.584 -0.001 0.000 1.192 211 A CA 1.327 53.363 52.037 -0.001 0.000 0.611 211 A CB -0.616 18.384 19.000 -0.001 0.000 0.832 211 A HN 0.288 nan 8.150 nan 0.000 0.442 212 A N -0.707 122.113 122.820 -0.001 0.000 2.019 212 A HA 0.001 4.321 4.320 0.000 0.000 0.219 212 A C 2.064 179.648 177.584 -0.001 0.000 1.164 212 A CA 1.657 53.693 52.037 -0.001 0.000 0.644 212 A CB -0.513 18.486 19.000 -0.001 0.000 0.805 212 A HN 0.684 nan 8.150 nan 0.000 0.449 213 L N -0.252 120.970 121.223 -0.001 0.000 2.217 213 L HA -0.019 4.321 4.340 0.000 0.000 0.211 213 L C 2.675 179.544 176.870 -0.001 0.000 1.107 213 L CA 2.266 57.105 54.840 -0.001 0.000 0.783 213 L CB -0.774 41.284 42.059 -0.001 0.000 0.919 213 L HN 0.412 nan 8.230 nan 0.000 0.442 214 R N -1.248 119.251 120.500 -0.001 0.000 2.075 214 R HA 0.003 4.343 4.340 0.000 0.000 0.226 214 R C 1.870 178.169 176.300 -0.001 0.000 1.114 214 R CA 1.657 57.756 56.100 -0.001 0.000 0.972 214 R CB -1.212 29.087 30.300 -0.001 0.000 0.869 214 R HN 0.366 nan 8.270 nan 0.000 0.437 215 M N 0.577 120.177 119.600 -0.001 0.000 2.117 215 M HA -0.082 4.398 4.480 0.000 0.000 0.262 215 M C 2.166 178.465 176.300 -0.001 0.000 1.065 215 M CA 1.935 57.234 55.300 -0.001 0.000 1.114 215 M CB -0.591 32.008 32.600 -0.001 0.000 1.361 215 M HN 0.504 nan 8.290 nan 0.000 0.408 216 E N 0.284 120.483 120.200 -0.001 0.000 2.017 216 E HA -0.189 4.161 4.350 0.000 0.000 0.193 216 E C 2.006 178.604 176.600 -0.002 0.000 0.997 216 E CA 1.568 57.967 56.400 -0.002 0.000 0.804 216 E CB -0.041 29.658 29.700 -0.002 0.000 0.757 216 E HN 0.136 nan 8.360 nan 0.000 0.448 217 R N 0.114 120.613 120.500 -0.002 0.000 2.117 217 R HA -0.182 4.159 4.340 0.000 0.000 0.243 217 R C 2.272 178.571 176.300 -0.002 0.000 1.143 217 R CA 1.774 57.873 56.100 -0.002 0.000 0.968 217 R CB -0.534 29.765 30.300 -0.002 0.000 0.863 217 R HN 0.248 nan 8.270 nan 0.000 0.444 218 Q N -0.361 119.438 119.800 -0.002 0.000 2.050 218 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 218 Q C 1.891 177.890 176.000 -0.001 0.000 0.980 218 Q CA 2.151 57.954 55.803 -0.001 0.000 0.840 218 Q CB -0.396 28.341 28.738 -0.001 0.000 0.898 218 Q HN 0.338 nan 8.270 nan 0.000 0.424 219 A N 0.444 123.263 122.820 -0.001 0.000 1.902 219 A HA -0.094 4.226 4.320 0.000 0.000 0.217 219 A C 2.332 179.915 177.584 -0.002 0.000 1.181 219 A CA 1.913 53.949 52.037 -0.001 0.000 0.623 219 A CB -1.307 17.692 19.000 -0.001 0.000 0.818 219 A HN 0.565 nan 8.150 nan 0.000 0.443 220 A N -0.804 122.015 122.820 -0.002 0.000 1.986 220 A HA -0.152 4.168 4.320 0.000 0.000 0.220 220 A C 2.464 180.046 177.584 -0.003 0.000 1.171 220 A CA 2.286 54.321 52.037 -0.003 0.000 0.640 220 A CB -0.866 18.132 19.000 -0.004 0.000 0.811 220 A HN 0.577 nan 8.150 nan 0.000 0.451 221 S N -1.151 114.547 115.700 -0.003 0.000 2.387 221 S HA -0.139 4.331 4.470 0.000 0.000 0.226 221 S C 2.019 176.618 174.600 -0.002 0.000 1.026 221 S CA 1.623 59.822 58.200 -0.003 0.000 0.972 221 S CB -0.242 62.957 63.200 -0.002 0.000 0.814 221 S HN 0.586 nan 8.310 nan 0.000 0.477 222 E N 1.291 121.491 120.200 -0.001 0.000 2.028 222 E HA -0.060 4.291 4.350 0.000 0.000 0.191 222 E C 2.209 178.809 176.600 -0.000 0.000 0.988 222 E CA 1.266 57.666 56.400 -0.000 0.000 0.799 222 E CB -0.267 29.433 29.700 0.001 0.000 0.755 222 E HN 0.376 nan 8.360 nan 0.000 0.447 223 E N 0.438 120.637 120.200 -0.001 0.000 2.086 223 E HA -0.267 4.083 4.350 0.000 0.000 0.200 223 E C 2.028 178.627 176.600 -0.002 0.000 1.012 223 E CA 1.502 57.901 56.400 -0.001 0.000 0.812 223 E CB -0.278 29.421 29.700 -0.002 0.000 0.743 223 E HN 0.075 nan 8.360 nan 0.000 0.453 224 K N 0.932 121.330 120.400 -0.004 0.000 2.032 224 K HA -0.215 4.105 4.320 0.000 0.000 0.209 224 K C 2.353 178.951 176.600 -0.004 0.000 1.048 224 K CA 2.589 58.873 56.287 -0.006 0.000 0.927 224 K CB -0.451 32.045 32.500 -0.007 0.000 0.712 224 K HN 0.075 nan 8.250 nan 0.000 0.441 225 R N 1.264 121.763 120.500 -0.002 0.000 2.103 225 R HA -0.171 4.169 4.340 0.000 0.000 0.242 225 R C 2.197 178.499 176.300 0.003 0.000 1.142 225 R CA 2.282 58.382 56.100 -0.000 0.000 0.960 225 R CB -1.263 29.037 30.300 0.001 0.000 0.858 225 R HN 0.401 nan 8.270 nan 0.000 0.439 226 K N 0.453 120.855 120.400 0.004 0.000 1.985 226 K HA -0.057 4.263 4.320 0.000 0.000 0.210 226 K C 2.040 178.645 176.600 0.008 0.000 1.047 226 K CA 1.712 58.004 56.287 0.007 0.000 0.932 226 K CB -0.755 31.749 32.500 0.006 0.000 0.716 226 K HN 0.309 nan 8.250 nan 0.000 0.439 227 L N 0.943 122.167 121.223 0.002 0.000 1.997 227 L HA -0.138 4.202 4.340 0.000 0.000 0.216 227 L C 2.186 179.057 176.870 0.002 0.000 1.074 227 L CA 2.637 57.476 54.840 -0.001 0.000 0.763 227 L CB -1.385 40.669 42.059 -0.009 0.000 0.890 227 L HN 0.281 nan 8.230 nan 0.000 0.434 228 A N -1.147 121.671 122.820 -0.002 0.000 1.958 228 A HA -0.307 4.013 4.320 0.000 0.000 0.221 228 A C 2.175 179.763 177.584 0.006 0.000 1.178 228 A CA 2.186 54.220 52.037 -0.005 0.000 0.642 228 A CB -0.635 18.360 19.000 -0.008 0.000 0.816 228 A HN 0.763 nan 8.150 nan 0.000 0.453 229 Q N -1.489 118.321 119.800 0.016 0.000 2.083 229 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 229 Q C 2.089 178.121 176.000 0.052 0.000 0.969 229 Q CA 1.197 57.018 55.803 0.029 0.000 0.838 229 Q CB -0.325 28.430 28.738 0.027 0.000 0.900 229 Q HN 0.556 nan 8.270 nan 0.000 0.436 230 L N 1.506 122.761 121.223 0.053 0.000 2.131 230 L HA -0.209 4.132 4.340 0.000 0.000 0.210 230 L C 2.073 179.021 176.870 0.130 0.000 1.092 230 L CA 1.779 56.670 54.840 0.084 0.000 0.759 230 L CB -0.459 41.635 42.059 0.057 0.000 0.903 230 L HN 0.192 nan 8.230 nan 0.000 0.435 231 Q N -1.433 118.419 119.800 0.088 0.000 2.079 231 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 231 Q C 2.120 178.234 176.000 0.190 0.000 0.974 231 Q CA 1.742 57.619 55.803 0.123 0.000 0.840 231 Q CB -0.353 28.387 28.738 0.003 0.000 0.898 231 Q HN 0.446 nan 8.270 nan 0.000 0.430 232 V N 1.155 121.121 119.914 0.087 0.000 2.626 232 V HA -0.229 3.891 4.120 0.000 0.000 0.252 232 V C 2.232 178.424 176.094 0.164 0.000 1.067 232 V CA 1.601 63.952 62.300 0.086 0.000 1.081 232 V CB -0.912 30.936 31.823 0.041 0.000 0.686 232 V HN 0.363 nan 8.190 nan 0.000 0.468 233 A N -0.761 122.160 122.820 0.167 0.000 1.873 233 A HA -0.225 4.095 4.320 0.000 0.000 0.215 233 A C 2.147 179.860 177.584 0.215 0.000 1.186 233 A CA 1.798 53.931 52.037 0.159 0.000 0.616 233 A CB -0.750 18.331 19.000 0.135 0.000 0.823 233 A HN 0.549 nan 8.150 nan 0.000 0.442 234 Y N 0.408 120.798 120.300 0.150 0.000 2.097 234 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 234 Y C 2.548 178.540 175.900 0.154 0.000 1.152 234 Y CA 2.559 60.744 58.100 0.142 0.000 1.136 234 Y CB -0.580 37.961 38.460 0.136 0.000 0.975 234 Y HN 0.530 nan 8.280 nan 0.000 0.498 235 H N -0.597 118.615 119.070 0.237 0.000 2.352 235 H HA -0.187 4.369 4.556 0.000 0.000 0.299 235 H C 2.281 177.714 175.328 0.175 0.000 1.097 235 H CA 1.978 58.132 56.048 0.177 0.000 1.311 235 H CB -0.486 29.358 29.762 0.136 0.000 1.377 235 H HN 0.424 nan 8.280 nan 0.000 0.504 236 Q N -0.010 119.931 119.800 0.236 0.000 2.061 236 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 236 Q C 2.379 178.435 176.000 0.095 0.000 0.984 236 Q CA 1.328 57.219 55.803 0.146 0.000 0.846 236 Q CB -0.232 28.573 28.738 0.111 0.000 0.902 236 Q HN 0.430 nan 8.270 nan 0.000 0.421 237 L N -0.355 120.903 121.223 0.058 0.000 1.989 237 L HA -0.230 4.111 4.340 0.000 0.000 0.211 237 L C 2.240 179.124 176.870 0.023 0.000 1.071 237 L CA 1.460 56.303 54.840 0.005 0.000 0.749 237 L CB -0.392 41.634 42.059 -0.056 0.000 0.890 237 L HN 0.327 nan 8.230 nan 0.000 0.431 238 F N 0.869 120.733 119.950 -0.143 0.000 2.027 238 F HA -0.368 4.159 4.527 0.000 0.000 0.297 238 F C 2.673 178.452 175.800 -0.035 0.000 1.129 238 F CA 2.165 60.084 58.000 -0.135 0.000 1.195 238 F CB -0.521 38.335 39.000 -0.241 0.000 0.960 238 F HN 0.165 nan 8.300 nan 0.000 0.485 239 Q N -0.253 119.579 119.800 0.053 0.000 2.152 239 Q HA -0.299 4.041 4.340 0.000 0.000 0.206 239 Q C 2.222 178.166 176.000 -0.093 0.000 0.985 239 Q CA 2.084 57.863 55.803 -0.040 0.000 0.863 239 Q CB -0.600 28.202 28.738 0.107 0.000 0.904 239 Q HN 0.686 nan 8.270 nan 0.000 0.422 240 E N 0.437 120.621 120.200 -0.027 0.000 2.047 240 E HA -0.197 4.153 4.350 0.000 0.000 0.191 240 E C 1.847 178.469 176.600 0.037 0.000 0.987 240 E CA 0.671 57.073 56.400 0.003 0.000 0.799 240 E CB -0.218 29.486 29.700 0.005 0.000 0.752 240 E HN 0.488 nan 8.360 nan 0.000 0.449 241 Y N 0.906 121.098 120.300 -0.180 0.000 2.128 241 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 241 Y C 2.142 177.927 175.900 -0.191 0.000 1.154 241 Y CA 1.590 59.576 58.100 -0.190 0.000 1.149 241 Y CB -0.055 38.266 38.460 -0.231 0.000 0.976 241 Y HN 0.224 nan 8.280 nan 0.000 0.505 242 D N 0.165 120.395 120.400 -0.284 0.000 2.106 242 D HA -0.255 4.385 4.640 0.000 0.000 0.194 242 D C 1.676 177.893 176.300 -0.137 0.000 0.988 242 D CA 2.159 55.918 54.000 -0.402 0.000 0.845 242 D CB -0.427 39.972 40.800 -0.669 0.000 0.990 242 D HN 0.262 nan 8.370 nan 0.000 0.448 243 N N -0.258 118.383 118.700 -0.100 0.000 2.184 243 N HA -0.250 4.490 4.740 0.000 0.000 0.190 243 N C 1.795 177.313 175.510 0.014 0.000 1.011 243 N CA 1.058 54.088 53.050 -0.034 0.000 0.867 243 N CB -0.745 37.732 38.487 -0.018 0.000 0.993 243 N HN 0.498 nan 8.380 nan 0.000 0.433 244 H N 1.200 120.260 119.070 -0.016 0.000 2.321 244 H HA -0.017 4.539 4.556 0.000 0.000 0.300 244 H C 2.088 177.426 175.328 0.016 0.000 1.087 244 H CA 1.286 57.341 56.048 0.011 0.000 1.319 244 H CB -0.059 29.727 29.762 0.039 0.000 1.379 244 H HN 0.171 nan 8.280 nan 0.000 0.501 245 I N 1.195 121.859 120.570 0.156 0.000 2.142 245 I HA -0.241 3.929 4.170 0.000 0.000 0.240 245 I C 3.061 179.158 176.117 -0.033 0.000 1.078 245 I CA 1.681 63.026 61.300 0.075 0.000 1.343 245 I CB -0.577 37.455 38.000 0.054 0.000 1.046 245 I HN 0.246 nan 8.210 nan 0.000 0.405 246 K N 0.681 121.054 120.400 -0.045 0.000 2.360 246 K HA -0.052 4.268 4.320 0.000 0.000 0.201 246 K C 2.075 178.637 176.600 -0.064 0.000 1.046 246 K CA 1.784 58.039 56.287 -0.052 0.000 0.945 246 K CB -1.330 31.141 32.500 -0.049 0.000 0.750 246 K HN 0.621 nan 8.250 nan 0.000 0.464 247 S N -0.041 115.602 115.700 -0.096 0.000 2.470 247 S HA 0.397 4.867 4.470 0.000 0.000 0.222 247 S C 2.320 176.837 174.600 -0.139 0.000 1.024 247 S CA 1.094 59.227 58.200 -0.111 0.000 0.931 247 S CB -0.158 62.969 63.200 -0.123 0.000 0.791 247 S HN 0.757 nan 8.310 nan 0.000 0.513 248 S N 0.275 115.864 115.700 -0.185 0.000 2.720 248 S HA 0.614 5.084 4.470 0.000 0.000 0.222 248 S C 0.637 175.189 174.600 -0.080 0.000 0.958 248 S CA 0.532 58.636 58.200 -0.162 0.000 0.943 248 S CB -1.048 62.032 63.200 -0.200 0.000 0.779 248 S HN 1.088 nan 8.310 nan 0.000 0.526 249 V N 0.321 120.196 119.914 -0.065 0.000 2.275 249 V HA 0.836 4.956 4.120 0.000 0.000 0.272 249 V C -0.320 175.752 176.094 -0.036 0.000 1.028 249 V CA -0.375 61.901 62.300 -0.040 0.000 0.810 249 V CB 0.510 32.314 31.823 -0.033 0.000 1.043 249 V HN 0.916 nan 8.190 nan 0.000 0.453 250 V N 3.273 123.168 119.914 -0.031 0.000 2.871 250 V HA 0.863 4.983 4.120 0.000 0.000 0.283 250 V C -0.156 175.926 176.094 -0.020 0.000 1.422 250 V CA -0.066 62.218 62.300 -0.025 0.000 0.943 250 V CB 1.415 33.221 31.823 -0.029 0.000 1.125 250 V HN 1.357 nan 8.190 nan 0.000 0.440 251 G N 1.733 110.524 108.800 -0.016 0.000 2.453 251 G HA2 1.110 5.070 3.960 0.000 0.000 0.323 251 G HA3 1.110 5.070 3.960 0.000 0.000 0.323 251 G C -0.029 174.864 174.900 -0.011 0.000 1.198 251 G CA 0.551 45.643 45.100 -0.012 0.000 0.959 251 G HN 2.059 nan 8.290 nan 0.000 0.482 252 S N -0.738 114.957 115.700 -0.010 0.000 4.344 252 S HA 0.925 5.395 4.470 0.000 0.000 0.236 252 S C 0.486 175.082 174.600 -0.007 0.000 1.105 252 S CA 0.639 58.834 58.200 -0.008 0.000 1.634 252 S CB -0.318 62.876 63.200 -0.009 0.000 1.220 252 S HN 1.253 nan 8.310 nan 0.000 0.740 253 E N 0.000 120.196 120.200 -0.006 0.000 2.725 253 E HA 0.000 4.350 4.350 0.000 0.000 0.291 253 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 253 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440