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 3sem_1_B DATA FIRST_RESID 255 DATA SEQUENCE ETKFVQALFD FNPQESGELA FKRGDVITLI NKDDPNWWEG QLNNRRGIFP DATA SEQUENCE SNYVCPYN 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 255 E HA 0.000 nan 4.350 nan 0.000 0.291 255 E C 0.000 176.576 176.600 -0.041 0.000 1.382 255 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 255 E CB 0.000 29.709 29.700 0.015 0.000 0.812 256 T N 2.142 116.675 114.554 -0.035 0.000 2.779 256 T HA 0.245 4.595 4.350 0.000 0.000 0.296 256 T C -0.414 174.135 174.700 -0.251 0.000 0.938 256 T CA -0.610 61.391 62.100 -0.164 0.000 1.119 256 T CB 0.332 69.119 68.868 -0.136 0.000 0.891 256 T HN 0.182 nan 8.240 nan 0.000 0.526 257 K N 2.843 123.030 120.400 -0.356 0.000 2.110 257 K HA 0.588 4.908 4.320 0.000 0.000 0.263 257 K C -0.727 175.566 176.600 -0.511 0.000 0.975 257 K CA -0.408 55.721 56.287 -0.263 0.000 0.895 257 K CB 1.136 33.537 32.500 -0.165 0.000 1.060 257 K HN 0.456 nan 8.250 nan 0.000 0.448 258 F N -0.168 119.827 119.950 0.075 0.000 2.588 258 F HA 0.471 4.998 4.527 0.000 0.000 0.314 258 F C -0.122 175.756 175.800 0.130 0.000 1.069 258 F CA -1.130 56.931 58.000 0.102 0.000 0.931 258 F CB 1.923 41.028 39.000 0.175 0.000 1.260 258 F HN 0.177 nan 8.300 nan 0.000 0.465 259 V N -0.211 119.864 119.914 0.268 0.000 2.841 259 V HA 0.666 4.786 4.120 0.000 0.000 0.310 259 V C -1.192 174.916 176.094 0.022 0.000 1.090 259 V CA -0.956 61.458 62.300 0.190 0.000 0.930 259 V CB 1.427 33.390 31.823 0.233 0.000 1.014 259 V HN 0.855 nan 8.190 nan 0.000 0.425 260 Q N 3.420 123.241 119.800 0.036 0.000 2.235 260 Q HA 0.863 5.204 4.340 0.000 0.000 0.256 260 Q C -0.193 175.700 176.000 -0.178 0.000 0.951 260 Q CA -0.641 55.098 55.803 -0.107 0.000 0.890 260 Q CB 2.150 30.906 28.738 0.031 0.000 1.279 260 Q HN 1.292 nan 8.270 nan 0.000 0.444 261 A N 3.156 125.813 122.820 -0.271 0.000 2.362 261 A HA 0.311 4.631 4.320 0.000 0.000 0.276 261 A C 0.418 177.914 177.584 -0.148 0.000 1.153 261 A CA -0.655 51.234 52.037 -0.247 0.000 0.813 261 A CB 0.076 18.912 19.000 -0.274 0.000 1.081 261 A HN 0.939 nan 8.150 nan 0.000 0.507 262 L N 1.545 122.656 121.223 -0.186 0.000 2.202 262 L HA 0.181 4.521 4.340 0.000 0.000 0.205 262 L C -0.224 176.148 176.870 -0.829 0.000 1.083 262 L CA 0.857 55.354 54.840 -0.572 0.000 0.790 262 L CB -0.181 41.413 42.059 -0.775 0.000 0.942 262 L HN 0.718 nan 8.230 nan 0.000 0.452 263 F N -2.125 117.876 119.950 0.084 0.000 2.650 263 F HA 0.356 4.883 4.527 0.000 0.000 0.320 263 F C -0.447 175.575 175.800 0.370 0.000 1.091 263 F CA -1.489 56.582 58.000 0.118 0.000 0.962 263 F CB 0.574 39.508 39.000 -0.111 0.000 1.363 263 F HN -0.326 nan 8.300 nan 0.000 0.482 264 D N 0.900 121.598 120.400 0.496 0.000 2.350 264 D HA 0.216 4.857 4.640 0.000 0.000 0.249 264 D C -1.151 175.390 176.300 0.402 0.000 1.119 264 D CA 0.360 54.589 54.000 0.382 0.000 0.886 264 D CB 0.690 41.622 40.800 0.221 0.000 1.195 264 D HN 0.303 nan 8.370 nan 0.000 0.437 265 F N 2.369 122.236 119.950 -0.139 0.000 2.434 265 F HA 0.369 4.896 4.527 0.000 0.000 0.355 265 F C -0.866 174.727 175.800 -0.345 0.000 1.115 265 F CA -1.122 56.625 58.000 -0.423 0.000 1.010 265 F CB 0.469 38.803 39.000 -1.111 0.000 1.234 265 F HN 0.083 nan 8.300 nan 0.000 0.439 266 N N 7.654 125.964 118.700 -0.651 0.000 2.501 266 N HA 0.403 5.143 4.740 0.000 0.000 0.245 266 N C -2.704 172.317 175.510 -0.815 0.000 0.974 266 N CA -1.413 51.280 53.050 -0.595 0.000 0.941 266 N CB 1.081 39.414 38.487 -0.257 0.000 1.122 266 N HN 0.305 nan 8.380 nan 0.000 0.507 267 P HA 0.017 nan 4.420 nan 0.000 0.267 267 P C 0.135 177.281 177.300 -0.257 0.000 1.200 267 P CA -0.086 62.655 63.100 -0.597 0.000 0.772 267 P CB 0.824 32.299 31.700 -0.374 0.000 0.855 268 Q N 0.675 120.404 119.800 -0.119 0.000 2.316 268 Q HA 0.168 4.508 4.340 0.000 0.000 0.235 268 Q C 0.135 176.107 176.000 -0.047 0.000 0.863 268 Q CA 0.718 56.484 55.803 -0.062 0.000 0.939 268 Q CB 0.899 29.629 28.738 -0.014 0.000 1.108 268 Q HN 0.620 nan 8.270 nan 0.000 0.522 269 E N 0.447 120.620 120.200 -0.044 0.000 2.359 269 E HA 0.372 4.722 4.350 0.000 0.000 0.266 269 E C -0.759 175.813 176.600 -0.048 0.000 0.920 269 E CA -0.543 55.825 56.400 -0.053 0.000 0.788 269 E CB 1.852 31.505 29.700 -0.079 0.000 1.279 269 E HN 0.004 nan 8.360 nan 0.000 0.438 270 S N -0.600 115.072 115.700 -0.046 0.000 2.617 270 S HA 0.514 4.984 4.470 0.000 0.000 0.269 270 S C 1.005 175.590 174.600 -0.025 0.000 1.292 270 S CA 0.179 58.361 58.200 -0.030 0.000 1.010 270 S CB 1.126 64.310 63.200 -0.027 0.000 0.944 270 S HN 0.935 nan 8.310 nan 0.000 0.536 271 G N 0.552 109.355 108.800 0.005 0.000 2.157 271 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 271 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 271 G C -0.324 174.622 174.900 0.078 0.000 0.979 271 G CA 0.206 45.321 45.100 0.025 0.000 0.650 271 G HN 0.820 nan 8.290 nan 0.000 0.529 272 E N -0.598 119.665 120.200 0.105 0.000 2.204 272 E HA 0.599 4.949 4.350 0.000 0.000 0.276 272 E C -0.466 176.292 176.600 0.263 0.000 0.974 272 E CA -1.052 55.497 56.400 0.249 0.000 0.815 272 E CB 2.061 31.937 29.700 0.292 0.000 1.119 272 E HN 0.140 nan 8.360 nan 0.000 0.393 273 L N 2.599 124.086 121.223 0.439 0.000 2.260 273 L HA 0.367 4.707 4.340 0.000 0.000 0.289 273 L C -0.597 176.454 176.870 0.302 0.000 1.057 273 L CA -0.023 55.048 54.840 0.386 0.000 0.811 273 L CB 0.409 42.776 42.059 0.515 0.000 1.184 273 L HN 0.598 nan 8.230 nan 0.000 0.429 274 A N 5.472 128.339 122.820 0.077 0.000 2.354 274 A HA 0.707 5.027 4.320 0.000 0.000 0.269 274 A C -0.763 176.855 177.584 0.057 0.000 1.109 274 A CA -0.221 51.740 52.037 -0.126 0.000 0.800 274 A CB 0.002 18.915 19.000 -0.146 0.000 1.045 274 A HN 0.761 nan 8.150 nan 0.000 0.489 275 F N -0.652 119.366 119.950 0.114 0.000 2.741 275 F HA 0.713 5.240 4.527 0.000 0.000 0.313 275 F C -0.806 175.054 175.800 0.100 0.000 1.153 275 F CA -1.343 56.707 58.000 0.083 0.000 0.931 275 F CB 1.032 40.062 39.000 0.050 0.000 1.335 275 F HN 0.473 nan 8.300 nan 0.000 0.460 276 K N 0.556 121.208 120.400 0.419 0.000 2.238 276 K HA 0.485 4.805 4.320 0.000 0.000 0.239 276 K C -0.787 175.980 176.600 0.278 0.000 0.987 276 K CA -1.251 55.208 56.287 0.287 0.000 0.857 276 K CB 2.257 34.843 32.500 0.145 0.000 1.154 276 K HN 0.786 nan 8.250 nan 0.000 0.439 277 R N 0.222 120.842 120.500 0.201 0.000 2.522 277 R HA 0.023 4.363 4.340 0.000 0.000 0.284 277 R C 0.547 176.856 176.300 0.015 0.000 1.032 277 R CA 1.649 57.806 56.100 0.095 0.000 1.049 277 R CB -0.183 30.145 30.300 0.047 0.000 0.956 277 R HN 0.910 nan 8.270 nan 0.000 0.422 278 G N 3.022 111.793 108.800 -0.049 0.000 2.259 278 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 278 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 278 G C -0.419 174.405 174.900 -0.128 0.000 1.001 278 G CA 0.066 45.120 45.100 -0.075 0.000 0.627 278 G HN 0.666 nan 8.290 nan 0.000 0.501 279 D N 0.666 120.992 120.400 -0.122 0.000 2.443 279 D HA 0.443 5.083 4.640 0.000 0.000 0.239 279 D C 0.492 176.614 176.300 -0.296 0.000 1.136 279 D CA 0.216 54.114 54.000 -0.171 0.000 0.879 279 D CB 1.721 42.464 40.800 -0.095 0.000 1.195 279 D HN 0.236 nan 8.370 nan 0.000 0.443 280 V N 3.341 123.067 119.914 -0.314 0.000 2.370 280 V HA 0.309 4.429 4.120 0.000 0.000 0.283 280 V C 0.225 176.209 176.094 -0.183 0.000 1.023 280 V CA -0.696 61.383 62.300 -0.367 0.000 0.857 280 V CB 1.015 32.459 31.823 -0.632 0.000 0.985 280 V HN 0.294 nan 8.190 nan 0.000 0.443 281 I N 3.549 124.021 120.570 -0.163 0.000 2.412 281 I HA 0.384 4.554 4.170 0.000 0.000 0.296 281 I C 0.732 176.894 176.117 0.074 0.000 0.987 281 I CA 0.176 61.414 61.300 -0.104 0.000 1.180 281 I CB 1.855 39.629 38.000 -0.376 0.000 1.340 281 I HN 0.507 nan 8.210 nan 0.000 0.455 282 T N 6.303 120.909 114.554 0.086 0.000 2.884 282 T HA 0.341 4.691 4.350 0.000 0.000 0.298 282 T C -0.339 174.338 174.700 -0.039 0.000 0.998 282 T CA -0.208 61.850 62.100 -0.070 0.000 1.124 282 T CB 0.546 69.383 68.868 -0.052 0.000 0.931 282 T HN 0.197 nan 8.240 nan 0.000 0.531 283 L N 4.563 125.703 121.223 -0.138 0.000 2.257 283 L HA 0.430 4.770 4.340 0.000 0.000 0.290 283 L C 0.647 177.477 176.870 -0.067 0.000 1.044 283 L CA 0.074 54.902 54.840 -0.020 0.000 0.810 283 L CB 0.208 42.223 42.059 -0.072 0.000 1.193 283 L HN 0.698 nan 8.230 nan 0.000 0.425 284 I N 2.815 123.393 120.570 0.013 0.000 2.385 284 I HA 0.077 4.247 4.170 0.000 0.000 0.244 284 I C 0.249 176.341 176.117 -0.041 0.000 1.089 284 I CA 0.366 61.660 61.300 -0.009 0.000 1.410 284 I CB 0.076 38.102 38.000 0.042 0.000 1.117 284 I HN 0.608 nan 8.210 nan 0.000 0.429 285 N N -0.554 118.126 118.700 -0.033 0.000 2.509 285 N HA 0.372 5.112 4.740 0.000 0.000 0.280 285 N C -0.158 175.238 175.510 -0.190 0.000 1.306 285 N CA -0.658 52.345 53.050 -0.079 0.000 0.782 285 N CB 1.967 40.445 38.487 -0.015 0.000 1.493 285 N HN -0.108 nan 8.380 nan 0.000 0.498 286 K N -0.172 120.089 120.400 -0.232 0.000 2.585 286 K HA 0.095 4.415 4.320 0.000 0.000 0.210 286 K C -0.300 176.264 176.600 -0.060 0.000 1.294 286 K CA 0.097 56.126 56.287 -0.430 0.000 1.025 286 K CB 0.510 32.620 32.500 -0.651 0.000 1.076 286 K HN 0.486 nan 8.250 nan 0.000 0.613 287 D N 1.790 122.186 120.400 -0.008 0.000 2.412 287 D HA -0.246 4.394 4.640 0.000 0.000 0.191 287 D C 0.690 177.051 176.300 0.102 0.000 1.019 287 D CA 1.644 55.668 54.000 0.040 0.000 0.866 287 D CB -0.076 40.746 40.800 0.037 0.000 0.966 287 D HN 0.181 nan 8.370 nan 0.000 0.459 288 D N -0.406 120.093 120.400 0.164 0.000 2.317 288 D HA 0.047 4.687 4.640 0.000 0.000 0.252 288 D C -1.666 174.793 176.300 0.264 0.000 1.174 288 D CA -1.977 52.137 54.000 0.191 0.000 0.866 288 D CB 1.384 42.313 40.800 0.215 0.000 1.127 288 D HN 0.002 nan 8.370 nan 0.000 0.467 289 P HA -0.094 nan 4.420 nan 0.000 0.229 289 P C 0.011 177.330 177.300 0.031 0.000 1.150 289 P CA 0.971 64.192 63.100 0.202 0.000 0.765 289 P CB 0.487 32.259 31.700 0.121 0.000 0.783 290 N N -2.600 116.072 118.700 -0.046 0.000 2.382 290 N HA 0.075 4.815 4.740 0.000 0.000 0.200 290 N C -0.393 174.728 175.510 -0.649 0.000 1.122 290 N CA -0.035 52.820 53.050 -0.324 0.000 0.870 290 N CB 0.140 38.529 38.487 -0.164 0.000 1.176 290 N HN 0.075 nan 8.380 nan 0.000 0.474 291 W N 0.714 121.876 121.300 -0.231 0.000 2.475 291 W HA 0.444 5.104 4.660 0.000 0.000 0.320 291 W C -1.119 175.322 176.519 -0.129 0.000 1.022 291 W CA -0.802 56.384 57.345 -0.266 0.000 1.240 291 W CB 0.679 30.052 29.460 -0.144 0.000 1.328 291 W HN -0.112 nan 8.180 nan 0.000 0.439 292 W N 1.947 122.953 121.300 -0.490 0.000 2.516 292 W HA 0.436 5.096 4.660 0.000 0.000 0.343 292 W C -0.097 176.078 176.519 -0.574 0.000 1.094 292 W CA -1.893 55.118 57.345 -0.558 0.000 1.250 292 W CB 1.001 30.044 29.460 -0.695 0.000 1.308 292 W HN 0.236 nan 8.180 nan 0.000 0.588 293 E N 0.737 120.970 120.200 0.054 0.000 2.151 293 E HA 0.612 4.962 4.350 0.000 0.000 0.275 293 E C -0.088 176.721 176.600 0.349 0.000 0.936 293 E CA -0.222 56.289 56.400 0.185 0.000 0.777 293 E CB 1.050 30.828 29.700 0.130 0.000 1.108 293 E HN 0.571 nan 8.360 nan 0.000 0.401 294 G N 2.711 111.836 108.800 0.541 0.000 2.708 294 G HA2 0.366 4.326 3.960 0.000 0.000 0.289 294 G HA3 0.366 4.326 3.960 0.000 0.000 0.289 294 G C -1.603 173.458 174.900 0.269 0.000 1.416 294 G CA -0.621 44.737 45.100 0.430 0.000 0.829 294 G HN 0.487 nan 8.290 nan 0.000 0.480 295 Q N -0.831 119.066 119.800 0.161 0.000 2.356 295 Q HA 0.678 5.018 4.340 0.000 0.000 0.270 295 Q C -1.719 174.337 176.000 0.093 0.000 1.058 295 Q CA -0.667 55.209 55.803 0.122 0.000 0.802 295 Q CB 2.053 30.845 28.738 0.091 0.000 1.303 295 Q HN 0.450 nan 8.270 nan 0.000 0.444 296 L N 5.010 126.289 121.223 0.094 0.000 2.462 296 L HA 0.483 4.823 4.340 0.000 0.000 0.255 296 L C -0.424 176.485 176.870 0.066 0.000 1.076 296 L CA 0.324 55.206 54.840 0.070 0.000 0.920 296 L CB 0.229 42.338 42.059 0.084 0.000 1.214 296 L HN 0.953 nan 8.230 nan 0.000 0.472 297 N N 2.228 120.963 118.700 0.057 0.000 1.663 297 N HA -0.305 4.435 4.740 0.000 0.000 0.175 297 N C 0.655 176.195 175.510 0.051 0.000 0.777 297 N CA 1.988 55.067 53.050 0.048 0.000 1.195 297 N CB -0.731 37.779 38.487 0.037 0.000 1.427 297 N HN 0.570 nan 8.380 nan 0.000 0.439 298 N N 0.763 119.491 118.700 0.046 0.000 2.416 298 N HA 0.032 4.772 4.740 0.000 0.000 0.177 298 N C -0.020 175.522 175.510 0.053 0.000 1.036 298 N CA 0.719 53.795 53.050 0.044 0.000 0.901 298 N CB -0.218 38.290 38.487 0.035 0.000 0.976 298 N HN 0.450 nan 8.380 nan 0.000 0.444 299 R N 0.845 121.384 120.500 0.065 0.000 2.441 299 R HA 0.372 4.712 4.340 0.000 0.000 0.284 299 R C 0.245 176.606 176.300 0.103 0.000 1.070 299 R CA -0.304 55.844 56.100 0.080 0.000 1.047 299 R CB 1.410 31.762 30.300 0.088 0.000 1.016 299 R HN 0.030 nan 8.270 nan 0.000 0.477 300 R N 0.639 121.204 120.500 0.109 0.000 2.744 300 R HA 0.645 4.985 4.340 0.000 0.000 0.279 300 R C -0.999 175.395 176.300 0.157 0.000 0.977 300 R CA -0.394 55.785 56.100 0.132 0.000 0.906 300 R CB 2.149 32.508 30.300 0.100 0.000 1.197 300 R HN 0.833 nan 8.270 nan 0.000 0.463 301 G N 2.725 111.655 108.800 0.216 0.000 2.317 301 G HA2 0.225 4.185 3.960 0.000 0.000 0.293 301 G HA3 0.225 4.185 3.960 0.000 0.000 0.293 301 G C -1.346 173.761 174.900 0.345 0.000 1.287 301 G CA -0.613 44.629 45.100 0.237 0.000 0.850 301 G HN 0.686 nan 8.290 nan 0.000 0.515 302 I N -1.520 119.253 120.570 0.339 0.000 2.707 302 I HA 0.960 5.130 4.170 0.000 0.000 0.309 302 I C -0.485 176.000 176.117 0.613 0.000 1.001 302 I CA -1.183 60.343 61.300 0.377 0.000 1.129 302 I CB 1.832 39.988 38.000 0.261 0.000 1.308 302 I HN 0.674 nan 8.210 nan 0.000 0.466 303 F N 1.610 121.814 119.950 0.423 0.000 2.645 303 F HA 0.756 5.283 4.527 0.000 0.000 0.310 303 F C -3.047 172.464 175.800 -0.482 0.000 1.102 303 F CA -2.843 55.183 58.000 0.044 0.000 0.952 303 F CB 0.926 40.047 39.000 0.203 0.000 1.326 303 F HN 0.211 nan 8.300 nan 0.000 0.456 304 P HA 0.061 nan 4.420 nan 0.000 0.271 304 P C 0.543 177.442 177.300 -0.669 0.000 1.233 304 P CA 0.148 62.487 63.100 -1.268 0.000 0.764 304 P CB 1.455 32.372 31.700 -1.305 0.000 0.825 305 S N 2.809 117.940 115.700 -0.949 0.000 2.465 305 S HA -0.180 4.290 4.470 0.000 0.000 0.241 305 S C 1.268 175.523 174.600 -0.574 0.000 1.000 305 S CA 0.953 58.455 58.200 -1.164 0.000 0.964 305 S CB -0.985 61.084 63.200 -1.886 0.000 0.763 305 S HN 0.535 nan 8.310 nan 0.000 0.512 306 N N -0.162 118.355 118.700 -0.305 0.000 2.398 306 N HA -0.013 4.727 4.740 0.000 0.000 0.188 306 N C 0.426 176.008 175.510 0.118 0.000 1.122 306 N CA 0.154 53.153 53.050 -0.085 0.000 0.866 306 N CB -0.634 37.803 38.487 -0.083 0.000 0.970 306 N HN 0.485 nan 8.380 nan 0.000 0.462 307 Y N 0.616 120.903 120.300 -0.022 0.000 2.458 307 Y HA 0.263 4.813 4.550 0.000 0.000 0.256 307 Y C 0.983 176.978 175.900 0.158 0.000 1.159 307 Y CA -0.591 57.639 58.100 0.216 0.000 1.261 307 Y CB 0.531 39.135 38.460 0.241 0.000 1.119 307 Y HN 0.031 nan 8.280 nan 0.000 0.524 308 V N -3.929 116.088 119.914 0.172 0.000 3.102 308 V HA 0.734 4.854 4.120 0.000 0.000 0.312 308 V C -0.622 175.532 176.094 0.100 0.000 1.135 308 V CA -1.363 60.988 62.300 0.084 0.000 1.022 308 V CB 1.762 33.646 31.823 0.102 0.000 1.056 308 V HN -0.133 nan 8.190 nan 0.000 0.436 309 C N 1.964 121.323 119.300 0.097 0.000 2.802 309 C HA 0.740 5.200 4.460 0.000 0.000 0.307 309 C C -2.797 172.291 174.990 0.164 0.000 1.222 309 C CA -1.008 58.082 59.018 0.119 0.000 1.580 309 C CB 2.332 30.105 27.740 0.054 0.000 2.119 309 C HN 0.900 nan 8.230 nan 0.000 0.479 310 P HA 0.049 nan 4.420 nan 0.000 0.264 310 P C -0.501 176.892 177.300 0.155 0.000 1.229 310 P CA 0.567 63.764 63.100 0.161 0.000 0.780 310 P CB 0.042 31.808 31.700 0.109 0.000 0.808 311 Y N 5.553 125.901 120.300 0.081 0.000 2.262 311 Y HA -0.055 4.495 4.550 0.000 0.000 0.295 311 Y C 1.293 177.228 175.900 0.058 0.000 1.121 311 Y CA 0.529 58.660 58.100 0.051 0.000 1.144 311 Y CB -0.104 38.381 38.460 0.043 0.000 1.043 311 Y HN 0.280 nan 8.280 nan 0.000 0.528 312 N N 0.000 118.810 118.700 0.183 0.000 1.763 312 N HA 0.000 4.740 4.740 0.000 0.000 0.220 312 N CA 0.000 53.112 53.050 0.103 0.000 0.885 312 N CB 0.000 38.712 38.487 0.374 0.000 1.341 312 N HN 0.000 nan 8.380 nan 0.000 0.667