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 3fx0_1_A DATA FIRST_RESID 267 DATA SEQUENCE LQQAEEALVA KQEVIDKLKE EAEQHKIVME TVPVLKAQAD IYKADFQAER DATA SEQUENCE QAREKLAEKK ELL 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 267 L HA 0.000 nan 4.340 nan 0.000 0.249 267 L C 0.000 176.870 176.870 -0.000 0.000 1.165 267 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 267 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 268 Q N -0.441 119.359 119.800 -0.000 0.000 2.164 268 Q HA 0.251 4.591 4.340 0.000 0.000 0.226 268 Q C 1.227 177.227 176.000 -0.000 0.000 0.813 268 Q CA 0.602 56.404 55.803 -0.000 0.000 0.978 268 Q CB 0.805 29.543 28.738 -0.000 0.000 1.149 268 Q HN 0.162 nan 8.270 nan 0.000 0.489 269 Q N -1.925 117.875 119.800 -0.000 0.000 2.189 269 Q HA 0.438 4.778 4.340 0.000 0.000 0.223 269 Q C 0.619 176.619 176.000 -0.000 0.000 0.828 269 Q CA 0.735 56.538 55.803 -0.000 0.000 0.967 269 Q CB 1.359 30.097 28.738 -0.000 0.000 1.139 269 Q HN 0.283 nan 8.270 nan 0.000 0.497 270 A N 0.299 123.119 122.820 -0.001 0.000 1.969 270 A HA 0.050 4.370 4.320 0.000 0.000 0.205 270 A C 1.685 179.268 177.584 -0.001 0.000 1.364 270 A CA 0.240 52.277 52.037 -0.001 0.000 0.756 270 A CB 0.067 19.066 19.000 -0.001 0.000 0.988 270 A HN 0.038 nan 8.150 nan 0.000 0.490 271 E N 0.419 120.618 120.200 -0.001 0.000 2.510 271 E HA -0.097 4.253 4.350 0.000 0.000 0.202 271 E C 0.178 176.778 176.600 -0.001 0.000 1.072 271 E CA 0.548 56.947 56.400 -0.001 0.000 0.883 271 E CB 0.039 29.738 29.700 -0.001 0.000 0.818 271 E HN 0.489 nan 8.360 nan 0.000 0.548 272 E N -1.691 118.509 120.200 -0.001 0.000 2.548 272 E HA 0.229 4.579 4.350 0.000 0.000 0.206 272 E C 0.459 177.059 176.600 -0.001 0.000 1.005 272 E CA 0.264 56.663 56.400 -0.001 0.000 0.951 272 E CB 1.084 30.784 29.700 -0.001 0.000 1.035 272 E HN 0.184 nan 8.360 nan 0.000 0.470 273 A N -0.466 122.353 122.820 -0.001 0.000 2.377 273 A HA 0.262 4.582 4.320 0.000 0.000 0.209 273 A C 0.977 178.560 177.584 -0.002 0.000 1.359 273 A CA -0.198 51.839 52.037 -0.001 0.000 1.026 273 A CB 0.312 19.311 19.000 -0.001 0.000 1.224 273 A HN 0.179 nan 8.150 nan 0.000 0.528 274 L N 0.517 121.739 121.223 -0.002 0.000 2.728 274 L HA 0.225 4.565 4.340 0.000 0.000 0.235 274 L C 0.665 177.533 176.870 -0.002 0.000 1.197 274 L CA 0.158 54.996 54.840 -0.002 0.000 0.992 274 L CB 0.842 42.900 42.059 -0.002 0.000 1.263 274 L HN 0.209 nan 8.230 nan 0.000 0.484 275 V N -1.998 117.915 119.914 -0.002 0.000 3.213 275 V HA 0.190 4.310 4.120 0.000 0.000 0.260 275 V C 1.682 177.774 176.094 -0.003 0.000 1.663 275 V CA 0.863 63.161 62.300 -0.002 0.000 1.026 275 V CB 1.108 32.930 31.823 -0.002 0.000 0.874 275 V HN 0.295 nan 8.190 nan 0.000 0.410 276 A N 0.066 122.885 122.820 -0.002 0.000 1.942 276 A HA 0.120 4.440 4.320 0.000 0.000 0.209 276 A C 1.782 179.365 177.584 -0.003 0.000 1.214 276 A CA 0.789 52.824 52.037 -0.002 0.000 0.686 276 A CB -0.035 18.964 19.000 -0.002 0.000 0.871 276 A HN 0.375 nan 8.150 nan 0.000 0.460 277 K N -0.050 120.348 120.400 -0.003 0.000 2.458 277 K HA 0.060 4.380 4.320 0.000 0.000 0.194 277 K C 1.429 178.026 176.600 -0.004 0.000 1.024 277 K CA 0.343 56.628 56.287 -0.003 0.000 1.108 277 K CB 0.221 32.719 32.500 -0.002 0.000 0.846 277 K HN 0.590 nan 8.250 nan 0.000 0.518 278 Q N 0.598 120.395 119.800 -0.004 0.000 2.282 278 Q HA 0.010 4.350 4.340 0.000 0.000 0.206 278 Q C 0.707 176.703 176.000 -0.006 0.000 0.878 278 Q CA 0.275 56.075 55.803 -0.005 0.000 0.944 278 Q CB 0.571 29.307 28.738 -0.004 0.000 1.100 278 Q HN 0.332 nan 8.270 nan 0.000 0.509 279 E N -0.624 119.572 120.200 -0.006 0.000 2.110 279 E HA -0.037 4.313 4.350 0.000 0.000 0.193 279 E C 1.762 178.357 176.600 -0.008 0.000 0.950 279 E CA 0.828 57.224 56.400 -0.007 0.000 0.840 279 E CB 0.384 30.081 29.700 -0.005 0.000 0.809 279 E HN 0.112 nan 8.360 nan 0.000 0.465 280 V N 2.968 122.878 119.914 -0.007 0.000 2.913 280 V HA -0.173 3.947 4.120 0.000 0.000 0.260 280 V C 2.268 178.356 176.094 -0.011 0.000 1.098 280 V CA 1.310 63.605 62.300 -0.008 0.000 1.121 280 V CB -0.838 30.982 31.823 -0.005 0.000 0.714 280 V HN 0.348 nan 8.190 nan 0.000 0.487 281 I N -3.136 117.428 120.570 -0.011 0.000 3.728 281 I HA 0.153 4.323 4.170 0.000 0.000 0.307 281 I C 1.368 177.475 176.117 -0.017 0.000 1.276 281 I CA 0.906 62.199 61.300 -0.013 0.000 1.285 281 I CB -0.244 37.751 38.000 -0.009 0.000 1.038 281 I HN 0.093 nan 8.210 nan 0.000 0.445 282 D N 1.245 121.636 120.400 -0.016 0.000 2.388 282 D HA -0.021 4.619 4.640 0.000 0.000 0.208 282 D C 2.079 178.364 176.300 -0.025 0.000 1.035 282 D CA 0.408 54.396 54.000 -0.019 0.000 0.875 282 D CB 0.288 41.079 40.800 -0.014 0.000 0.984 282 D HN 0.273 nan 8.370 nan 0.000 0.508 283 K N 0.856 121.242 120.400 -0.024 0.000 1.980 283 K HA 0.007 4.327 4.320 0.000 0.000 0.208 283 K C 1.514 178.087 176.600 -0.045 0.000 1.043 283 K CA 0.712 56.982 56.287 -0.028 0.000 0.938 283 K CB -0.118 32.371 32.500 -0.019 0.000 0.724 283 K HN 0.091 nan 8.250 nan 0.000 0.438 284 L N 1.805 123.004 121.223 -0.040 0.000 2.700 284 L HA -0.051 4.289 4.340 0.000 0.000 0.240 284 L C 2.373 179.207 176.870 -0.061 0.000 1.162 284 L CA 0.422 55.230 54.840 -0.053 0.000 0.874 284 L CB -0.447 41.594 42.059 -0.030 0.000 1.001 284 L HN 0.308 nan 8.230 nan 0.000 0.447 285 K N 1.266 121.634 120.400 -0.053 0.000 2.172 285 K HA -0.109 4.211 4.320 0.000 0.000 0.203 285 K C 1.753 178.317 176.600 -0.062 0.000 1.040 285 K CA 1.036 57.294 56.287 -0.047 0.000 0.974 285 K CB 0.222 32.703 32.500 -0.032 0.000 0.857 285 K HN 0.310 nan 8.250 nan 0.000 0.464 286 E N 1.010 121.173 120.200 -0.062 0.000 2.033 286 E HA -0.130 4.220 4.350 0.000 0.000 0.189 286 E C 1.561 178.095 176.600 -0.109 0.000 0.979 286 E CA 0.853 57.214 56.400 -0.065 0.000 0.802 286 E CB 0.031 29.704 29.700 -0.045 0.000 0.763 286 E HN 0.341 nan 8.360 nan 0.000 0.449 287 E N -0.163 119.951 120.200 -0.142 0.000 2.333 287 E HA -0.195 4.155 4.350 0.000 0.000 0.200 287 E C 1.575 177.860 176.600 -0.524 0.000 1.010 287 E CA 0.726 56.968 56.400 -0.262 0.000 0.841 287 E CB -0.013 29.557 29.700 -0.215 0.000 0.757 287 E HN 0.360 nan 8.360 nan 0.000 0.508 288 A N 0.450 123.080 122.820 -0.318 0.000 2.115 288 A HA -0.012 4.308 4.320 0.000 0.000 0.211 288 A C 1.645 179.154 177.584 -0.125 0.000 1.169 288 A CA 0.146 52.022 52.037 -0.267 0.000 0.787 288 A CB 0.177 19.098 19.000 -0.131 0.000 0.858 288 A HN 0.070 nan 8.150 nan 0.000 0.474 289 E N -0.396 119.747 120.200 -0.094 0.000 2.285 289 E HA -0.144 4.206 4.350 0.000 0.000 0.194 289 E C 2.014 178.604 176.600 -0.017 0.000 0.997 289 E CA 0.747 57.124 56.400 -0.038 0.000 0.845 289 E CB -0.015 29.666 29.700 -0.032 0.000 0.782 289 E HN 0.760 nan 8.360 nan 0.000 0.491 290 Q N 0.642 120.418 119.800 -0.041 0.000 1.965 290 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 290 Q C 1.565 177.640 176.000 0.126 0.000 0.981 290 Q CA 1.382 57.201 55.803 0.026 0.000 0.834 290 Q CB -0.117 28.629 28.738 0.013 0.000 0.900 290 Q HN 0.522 nan 8.270 nan 0.000 0.426 291 H N -0.457 118.613 119.070 0.001 0.000 2.554 291 H HA -0.087 4.469 4.556 -0.000 0.000 0.290 291 H C 1.730 177.059 175.328 0.001 0.000 1.058 291 H CA 0.501 56.550 56.048 0.001 0.000 1.224 291 H CB 0.213 29.976 29.762 0.001 0.000 1.359 291 H HN 0.179 nan 8.280 nan 0.000 0.589 292 K N 0.879 121.345 120.400 0.110 0.000 2.284 292 K HA 0.011 4.331 4.320 0.000 0.000 0.198 292 K C 1.813 178.439 176.600 0.043 0.000 1.048 292 K CA 0.160 56.483 56.287 0.060 0.000 0.987 292 K CB 0.374 32.894 32.500 0.033 0.000 0.800 292 K HN 0.243 nan 8.250 nan 0.000 0.486 293 I N 1.310 121.907 120.570 0.044 0.000 2.252 293 I HA -0.245 3.925 4.170 0.000 0.000 0.245 293 I C 2.251 178.384 176.117 0.027 0.000 1.102 293 I CA 0.946 62.264 61.300 0.030 0.000 1.385 293 I CB -0.458 37.559 38.000 0.029 0.000 1.064 293 I HN -0.025 nan 8.210 nan 0.000 0.414 294 V N -0.845 119.088 119.914 0.032 0.000 2.261 294 V HA -0.279 3.841 4.120 0.000 0.000 0.246 294 V C 2.392 178.495 176.094 0.014 0.000 1.047 294 V CA 1.703 64.014 62.300 0.018 0.000 1.015 294 V CB -1.066 30.762 31.823 0.009 0.000 0.642 294 V HN 0.331 nan 8.190 nan 0.000 0.446 295 M N 0.331 119.942 119.600 0.019 0.000 2.426 295 M HA -0.204 4.276 4.480 0.000 0.000 0.261 295 M C 2.115 178.422 176.300 0.012 0.000 1.068 295 M CA 2.098 57.407 55.300 0.015 0.000 1.066 295 M CB -0.749 31.864 32.600 0.022 0.000 1.399 295 M HN 0.510 nan 8.290 nan 0.000 0.449 296 E N -0.045 120.164 120.200 0.014 0.000 2.051 296 E HA -0.161 4.189 4.350 0.000 0.000 0.192 296 E C 2.125 178.729 176.600 0.007 0.000 0.991 296 E CA 1.958 58.364 56.400 0.010 0.000 0.799 296 E CB -0.247 29.459 29.700 0.011 0.000 0.748 296 E HN 0.630 nan 8.360 nan 0.000 0.449 297 T N -0.561 113.997 114.554 0.007 0.000 2.857 297 T HA -0.076 4.274 4.350 0.000 0.000 0.266 297 T C 2.138 176.840 174.700 0.003 0.000 1.048 297 T CA 0.658 62.761 62.100 0.005 0.000 1.139 297 T CB -0.654 68.218 68.868 0.006 0.000 0.874 297 T HN -0.060 nan 8.240 nan 0.000 0.455 298 V N 3.649 123.565 119.914 0.004 0.000 2.280 298 V HA -0.218 3.902 4.120 0.000 0.000 0.258 298 V C 0.218 176.313 176.094 0.001 0.000 1.081 298 V CA 2.675 64.976 62.300 0.003 0.000 1.070 298 V CB -1.440 30.384 31.823 0.002 0.000 0.666 298 V HN 0.496 nan 8.190 nan 0.000 0.450 299 P HA -0.077 nan 4.420 nan 0.000 0.218 299 P C 1.785 179.081 177.300 -0.007 0.000 1.149 299 P CA 1.393 64.492 63.100 -0.002 0.000 0.817 299 P CB -0.058 31.641 31.700 -0.002 0.000 0.785 300 V N 0.280 120.190 119.914 -0.007 0.000 2.453 300 V HA -0.158 3.962 4.120 0.000 0.000 0.247 300 V C 2.728 178.813 176.094 -0.014 0.000 1.048 300 V CA 1.251 63.543 62.300 -0.014 0.000 1.049 300 V CB -1.137 30.680 31.823 -0.011 0.000 0.672 300 V HN 0.029 nan 8.190 nan 0.000 0.457 301 L N -0.555 120.666 121.223 -0.003 0.000 2.275 301 L HA -0.157 4.183 4.340 0.000 0.000 0.215 301 L C 2.447 179.321 176.870 0.006 0.000 1.119 301 L CA 1.455 56.298 54.840 0.006 0.000 0.790 301 L CB -0.351 41.714 42.059 0.011 0.000 0.919 301 L HN 0.342 nan 8.230 nan 0.000 0.443 302 K N -0.486 119.914 120.400 -0.001 0.000 2.166 302 K HA 0.045 4.365 4.320 0.000 0.000 0.201 302 K C 2.191 178.785 176.600 -0.011 0.000 1.052 302 K CA 0.878 57.166 56.287 0.001 0.000 0.969 302 K CB -0.056 32.444 32.500 0.001 0.000 0.761 302 K HN 0.182 nan 8.250 nan 0.000 0.459 303 A N 1.289 124.094 122.820 -0.025 0.000 2.019 303 A HA -0.207 4.113 4.320 0.000 0.000 0.219 303 A C 1.983 179.514 177.584 -0.089 0.000 1.164 303 A CA 1.305 53.315 52.037 -0.045 0.000 0.644 303 A CB -0.313 18.660 19.000 -0.045 0.000 0.805 303 A HN 0.270 nan 8.150 nan 0.000 0.449 304 Q N -0.864 118.879 119.800 -0.096 0.000 2.049 304 Q HA 0.006 4.346 4.340 0.000 0.000 0.198 304 Q C 2.466 178.387 176.000 -0.131 0.000 0.971 304 Q CA 1.224 56.908 55.803 -0.198 0.000 0.833 304 Q CB -0.336 28.341 28.738 -0.101 0.000 0.896 304 Q HN 0.658 nan 8.270 nan 0.000 0.434 305 A N 1.238 124.069 122.820 0.019 0.000 1.908 305 A HA -0.260 4.060 4.320 0.000 0.000 0.218 305 A C 1.584 179.212 177.584 0.073 0.000 1.181 305 A CA 1.984 54.079 52.037 0.097 0.000 0.627 305 A CB -0.582 18.458 19.000 0.067 0.000 0.818 305 A HN 0.299 nan 8.150 nan 0.000 0.445 306 D N 0.123 120.532 120.400 0.016 0.000 2.084 306 D HA -0.157 4.483 4.640 0.000 0.000 0.194 306 D C 2.014 178.320 176.300 0.011 0.000 0.990 306 D CA 1.761 55.771 54.000 0.017 0.000 0.826 306 D CB -0.483 40.315 40.800 -0.004 0.000 0.971 306 D HN 0.710 nan 8.370 nan 0.000 0.453 307 I N -2.237 118.295 120.570 -0.064 0.000 2.315 307 I HA -0.231 3.939 4.170 0.000 0.000 0.248 307 I C 2.077 178.197 176.117 0.004 0.000 1.117 307 I CA 1.231 62.483 61.300 -0.080 0.000 1.404 307 I CB -0.723 37.165 38.000 -0.188 0.000 1.071 307 I HN -0.017 nan 8.210 nan 0.000 0.419 308 Y N 1.349 121.678 120.300 0.049 0.000 2.263 308 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 308 Y C 2.830 178.804 175.900 0.123 0.000 1.130 308 Y CA 0.936 59.077 58.100 0.068 0.000 1.179 308 Y CB -0.098 38.384 38.460 0.038 0.000 0.998 308 Y HN 0.097 nan 8.280 nan 0.000 0.532 309 K N 0.556 121.118 120.400 0.269 0.000 2.057 309 K HA -0.190 4.130 4.320 0.000 0.000 0.207 309 K C 2.231 178.980 176.600 0.249 0.000 1.049 309 K CA 1.149 57.593 56.287 0.263 0.000 0.931 309 K CB -0.227 32.375 32.500 0.169 0.000 0.714 309 K HN 0.275 nan 8.250 nan 0.000 0.440 310 A N 1.447 124.356 122.820 0.150 0.000 1.898 310 A HA -0.155 4.165 4.320 0.000 0.000 0.216 310 A C 1.607 179.239 177.584 0.080 0.000 1.181 310 A CA 1.817 53.905 52.037 0.085 0.000 0.620 310 A CB -0.413 18.614 19.000 0.045 0.000 0.819 310 A HN 0.303 nan 8.150 nan 0.000 0.442 311 D N -0.946 119.533 120.400 0.132 0.000 2.144 311 D HA -0.125 4.515 4.640 0.000 0.000 0.199 311 D C 1.553 177.934 176.300 0.136 0.000 0.984 311 D CA 1.273 55.350 54.000 0.129 0.000 0.834 311 D CB -0.421 40.493 40.800 0.190 0.000 0.955 311 D HN 0.487 nan 8.370 nan 0.000 0.465 312 F N 1.508 121.500 119.950 0.070 0.000 2.146 312 F HA -0.113 4.415 4.527 0.000 0.000 0.298 312 F C 2.125 177.943 175.800 0.030 0.000 1.096 312 F CA 1.386 59.412 58.000 0.044 0.000 1.275 312 F CB -0.400 38.624 39.000 0.042 0.000 1.008 312 F HN -0.108 nan 8.300 nan 0.000 0.480 313 Q N 0.195 119.772 119.800 -0.372 0.000 2.167 313 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 313 Q C 2.453 178.293 176.000 -0.266 0.000 0.970 313 Q CA 1.256 56.806 55.803 -0.421 0.000 0.855 313 Q CB -0.398 28.249 28.738 -0.151 0.000 0.911 313 Q HN 0.560 nan 8.270 nan 0.000 0.438 314 A N 1.361 124.093 122.820 -0.145 0.000 1.845 314 A HA -0.206 4.114 4.320 0.000 0.000 0.215 314 A C 1.949 179.469 177.584 -0.107 0.000 1.195 314 A CA 1.314 53.298 52.037 -0.089 0.000 0.616 314 A CB -0.353 18.627 19.000 -0.034 0.000 0.832 314 A HN 0.198 nan 8.150 nan 0.000 0.443 315 E N -0.439 119.698 120.200 -0.104 0.000 2.077 315 E HA -0.228 4.122 4.350 0.000 0.000 0.193 315 E C 2.136 178.649 176.600 -0.144 0.000 0.989 315 E CA 1.452 57.803 56.400 -0.081 0.000 0.800 315 E CB -0.388 29.304 29.700 -0.013 0.000 0.746 315 E HN 0.628 nan 8.360 nan 0.000 0.452 316 R N 1.293 121.599 120.500 -0.324 0.000 2.096 316 R HA -0.199 4.141 4.340 0.000 0.000 0.240 316 R C 2.281 178.466 176.300 -0.192 0.000 1.139 316 R CA 2.061 57.946 56.100 -0.357 0.000 0.952 316 R CB -0.222 29.642 30.300 -0.725 0.000 0.854 316 R HN 0.154 nan 8.270 nan 0.000 0.436 317 Q N -1.108 118.587 119.800 -0.175 0.000 2.096 317 Q HA 0.021 4.361 4.340 0.000 0.000 0.197 317 Q C 1.967 177.925 176.000 -0.070 0.000 0.964 317 Q CA 1.132 56.873 55.803 -0.104 0.000 0.838 317 Q CB -0.018 28.664 28.738 -0.094 0.000 0.906 317 Q HN 0.508 nan 8.270 nan 0.000 0.444 318 A N 0.956 123.737 122.820 -0.066 0.000 1.969 318 A HA -0.134 4.186 4.320 0.000 0.000 0.218 318 A C 2.001 179.566 177.584 -0.032 0.000 1.169 318 A CA 0.954 52.966 52.037 -0.041 0.000 0.635 318 A CB -0.420 18.560 19.000 -0.033 0.000 0.810 318 A HN 0.159 nan 8.150 nan 0.000 0.445 319 R N -0.024 120.453 120.500 -0.038 0.000 2.307 319 R HA -0.004 4.336 4.340 0.000 0.000 0.199 319 R C 1.101 177.389 176.300 -0.020 0.000 1.000 319 R CA 1.133 57.220 56.100 -0.022 0.000 1.023 319 R CB -0.140 30.150 30.300 -0.016 0.000 0.908 319 R HN 0.726 nan 8.270 nan 0.000 0.473 320 E N -0.689 119.493 120.200 -0.030 0.000 2.206 320 E HA 0.025 4.375 4.350 0.000 0.000 0.195 320 E C 1.560 178.148 176.600 -0.019 0.000 0.935 320 E CA 0.003 56.388 56.400 -0.023 0.000 0.875 320 E CB 0.287 29.968 29.700 -0.031 0.000 0.841 320 E HN 0.017 nan 8.360 nan 0.000 0.477 321 K N 0.835 121.222 120.400 -0.022 0.000 2.283 321 K HA -0.091 4.229 4.320 0.000 0.000 0.202 321 K C 1.868 178.460 176.600 -0.012 0.000 1.048 321 K CA 0.548 56.825 56.287 -0.017 0.000 0.948 321 K CB -0.006 32.483 32.500 -0.018 0.000 0.742 321 K HN 0.107 nan 8.250 nan 0.000 0.458 322 L N -0.094 121.122 121.223 -0.012 0.000 2.592 322 L HA 0.180 4.520 4.340 0.000 0.000 0.227 322 L C 1.345 178.211 176.870 -0.006 0.000 1.127 322 L CA 0.595 55.430 54.840 -0.008 0.000 0.884 322 L CB 0.034 42.089 42.059 -0.007 0.000 1.065 322 L HN -0.002 nan 8.230 nan 0.000 0.457 323 A N -1.425 121.391 122.820 -0.006 0.000 2.430 323 A HA 0.193 4.513 4.320 0.000 0.000 0.243 323 A C 1.797 179.378 177.584 -0.004 0.000 1.254 323 A CA 0.356 52.391 52.037 -0.004 0.000 0.914 323 A CB -0.141 18.857 19.000 -0.003 0.000 0.998 323 A HN 0.370 nan 8.150 nan 0.000 0.515 324 E N 0.881 121.078 120.200 -0.006 0.000 2.276 324 E HA 0.062 4.412 4.350 0.000 0.000 0.193 324 E C 0.775 177.373 176.600 -0.004 0.000 0.983 324 E CA 0.922 57.319 56.400 -0.005 0.000 0.861 324 E CB 0.003 29.698 29.700 -0.007 0.000 0.817 324 E HN 0.368 nan 8.360 nan 0.000 0.485 325 K N 0.752 121.150 120.400 -0.004 0.000 3.101 325 K HA 0.155 4.475 4.320 0.000 0.000 0.229 325 K C 0.610 177.209 176.600 -0.002 0.000 1.232 325 K CA -0.055 56.230 56.287 -0.003 0.000 1.210 325 K CB 0.492 32.990 32.500 -0.003 0.000 1.284 325 K HN -0.021 nan 8.250 nan 0.000 0.448 326 K N 0.533 120.932 120.400 -0.002 0.000 2.464 326 K HA 0.033 4.354 4.320 0.000 0.000 0.206 326 K C 0.709 177.308 176.600 -0.001 0.000 1.186 326 K CA 0.173 56.460 56.287 -0.001 0.000 0.990 326 K CB 0.701 33.201 32.500 -0.000 0.000 1.003 326 K HN -0.029 nan 8.250 nan 0.000 0.562 327 E N 1.031 121.230 120.200 -0.001 0.000 2.122 327 E HA -0.072 4.278 4.350 0.000 0.000 0.190 327 E C 1.857 178.456 176.600 -0.001 0.000 0.977 327 E CA 0.667 57.066 56.400 -0.001 0.000 0.820 327 E CB -0.015 29.684 29.700 -0.001 0.000 0.770 327 E HN 0.174 nan 8.360 nan 0.000 0.462 328 L N 0.400 121.622 121.223 -0.001 0.000 2.109 328 L HA 0.013 4.353 4.340 0.000 0.000 0.207 328 L C 1.517 178.387 176.870 -0.001 0.000 1.086 328 L CA 1.117 55.957 54.840 -0.001 0.000 0.760 328 L CB -0.557 41.501 42.059 -0.002 0.000 0.910 328 L HN -0.015 nan 8.230 nan 0.000 0.437 329 L N 0.000 121.223 121.223 -0.001 0.000 2.949 329 L HA 0.000 4.340 4.340 0.000 0.000 0.249 329 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 329 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502