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 3mtu_1_E DATA FIRST_RESID 5 DATA SEQUENCE PEEHEDILNK LLDPXXXQSE RTEALQQLRV NYGSFVSEYN DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XLEEKVAHAK EENLNXHQXL DQTLLELNN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.370 177.300 0.116 0.000 1.155 5 P CA 0.000 63.165 63.100 0.109 0.000 0.800 5 P CB 0.000 31.740 31.700 0.067 0.000 0.726 6 E N 0.551 120.798 120.200 0.079 0.000 2.208 6 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 6 E C 1.600 178.239 176.600 0.065 0.000 0.988 6 E CA 1.182 57.620 56.400 0.063 0.000 0.828 6 E CB 0.233 29.958 29.700 0.042 0.000 0.763 6 E HN 0.476 nan 8.360 nan 0.000 0.478 7 E N -0.568 119.677 120.200 0.075 0.000 2.107 7 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 7 E C 2.031 178.684 176.600 0.089 0.000 0.982 7 E CA 0.668 57.109 56.400 0.068 0.000 0.809 7 E CB -0.138 29.599 29.700 0.063 0.000 0.756 7 E HN 0.332 nan 8.360 nan 0.000 0.459 8 H N 0.736 119.831 119.070 0.041 0.000 2.389 8 H HA -0.098 4.457 4.556 -0.000 0.000 0.299 8 H C 1.962 177.315 175.328 0.041 0.000 1.081 8 H CA 1.502 57.581 56.048 0.051 0.000 1.345 8 H CB 0.509 30.318 29.762 0.077 0.000 1.393 8 H HN 0.058 nan 8.280 nan 0.000 0.520 9 E N 0.805 121.037 120.200 0.054 0.000 2.152 9 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 9 E C 1.707 178.283 176.600 -0.041 0.000 0.983 9 E CA 1.219 57.620 56.400 0.001 0.000 0.818 9 E CB -0.198 29.536 29.700 0.058 0.000 0.758 9 E HN 0.423 nan 8.360 nan 0.000 0.467 10 D N -0.258 120.129 120.400 -0.021 0.000 2.178 10 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 10 D C 1.881 178.153 176.300 -0.047 0.000 0.974 10 D CA 0.786 54.773 54.000 -0.023 0.000 0.841 10 D CB -0.022 40.776 40.800 -0.004 0.000 0.953 10 D HN 0.330 nan 8.370 nan 0.000 0.478 11 I N 0.383 120.905 120.570 -0.079 0.000 2.439 11 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 11 I C 2.247 178.292 176.117 -0.119 0.000 1.139 11 I CA 0.502 61.747 61.300 -0.092 0.000 1.438 11 I CB 0.008 37.949 38.000 -0.099 0.000 1.085 11 I HN -0.051 nan 8.210 nan 0.000 0.427 12 L N 0.205 121.324 121.223 -0.174 0.000 2.156 12 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 12 L C 2.182 179.009 176.870 -0.071 0.000 1.095 12 L CA 1.225 55.983 54.840 -0.138 0.000 0.770 12 L CB -0.673 41.287 42.059 -0.164 0.000 0.914 12 L HN 0.327 nan 8.230 nan 0.000 0.439 13 N N 0.502 119.168 118.700 -0.057 0.000 2.080 13 N HA -0.229 4.510 4.740 -0.000 0.000 0.189 13 N C 1.970 177.463 175.510 -0.029 0.000 1.036 13 N CA 1.139 54.169 53.050 -0.033 0.000 0.846 13 N CB 0.059 38.533 38.487 -0.023 0.000 1.015 13 N HN 0.074 nan 8.380 nan 0.000 0.423 14 K N 0.387 120.768 120.400 -0.032 0.000 2.063 14 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 14 K C 1.560 178.146 176.600 -0.024 0.000 1.048 14 K CA 1.044 57.317 56.287 -0.024 0.000 0.928 14 K CB -0.175 32.311 32.500 -0.024 0.000 0.713 14 K HN 0.283 nan 8.250 nan 0.000 0.442 15 L N 1.225 122.428 121.223 -0.032 0.000 2.610 15 L HA -0.031 4.309 4.340 -0.000 0.000 0.232 15 L C 1.990 178.847 176.870 -0.023 0.000 1.149 15 L CA -0.044 54.779 54.840 -0.028 0.000 0.872 15 L CB -0.018 42.020 42.059 -0.035 0.000 0.992 15 L HN 0.230 nan 8.230 nan 0.000 0.447 16 L N -1.055 120.155 121.223 -0.022 0.000 2.291 16 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 16 L C -0.001 176.862 176.870 -0.013 0.000 1.120 16 L CA 0.984 55.814 54.840 -0.017 0.000 0.799 16 L CB 0.213 42.262 42.059 -0.016 0.000 0.925 16 L HN 0.262 nan 8.230 nan 0.000 0.446 17 D N -1.090 119.302 120.400 -0.012 0.000 2.859 17 D HA 0.348 4.988 4.640 -0.000 0.000 0.223 17 D C -2.096 174.199 176.300 -0.009 0.000 1.218 17 D CA -0.721 53.273 54.000 -0.009 0.000 0.850 17 D CB 2.100 42.895 40.800 -0.008 0.000 1.656 17 D HN -0.055 nan 8.370 nan 0.000 0.484 23 S N 0.829 116.528 115.700 -0.002 0.000 2.368 23 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 23 S C 1.300 175.900 174.600 -0.001 0.000 1.030 23 S CA 1.575 59.775 58.200 -0.001 0.000 0.999 23 S CB -0.105 63.095 63.200 -0.000 0.000 0.844 23 S HN 0.370 nan 8.310 nan 0.000 0.459 24 E N 1.250 121.449 120.200 -0.002 0.000 2.107 24 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 24 E C 2.265 178.863 176.600 -0.003 0.000 0.982 24 E CA 0.709 57.108 56.400 -0.002 0.000 0.809 24 E CB -0.141 29.557 29.700 -0.003 0.000 0.756 24 E HN 0.591 nan 8.360 nan 0.000 0.459 25 R N -0.305 120.192 120.500 -0.005 0.000 2.115 25 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 25 R C 1.641 177.938 176.300 -0.005 0.000 1.100 25 R CA 1.678 57.774 56.100 -0.007 0.000 0.980 25 R CB -0.681 29.614 30.300 -0.008 0.000 0.875 25 R HN 0.003 nan 8.270 nan 0.000 0.445 26 T N 1.063 115.615 114.554 -0.002 0.000 2.896 26 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 26 T C 1.587 176.288 174.700 0.003 0.000 1.050 26 T CA 1.328 63.428 62.100 -0.000 0.000 1.140 26 T CB -0.076 68.792 68.868 0.000 0.000 0.877 26 T HN 0.423 nan 8.240 nan 0.000 0.457 27 E N 0.934 121.136 120.200 0.003 0.000 2.153 27 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 27 E C 2.261 178.867 176.600 0.009 0.000 0.988 27 E CA 0.916 57.320 56.400 0.006 0.000 0.811 27 E CB -0.118 29.585 29.700 0.005 0.000 0.746 27 E HN 0.495 nan 8.360 nan 0.000 0.466 28 A N 0.394 123.217 122.820 0.005 0.000 1.970 28 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 28 A C 2.057 179.647 177.584 0.010 0.000 1.170 28 A CA 0.568 52.607 52.037 0.004 0.000 0.645 28 A CB -0.306 18.690 19.000 -0.008 0.000 0.816 28 A HN 0.236 nan 8.150 nan 0.000 0.447 29 L N -0.925 120.303 121.223 0.008 0.000 2.109 29 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 29 L C 2.717 179.601 176.870 0.024 0.000 1.086 29 L CA 1.422 56.269 54.840 0.012 0.000 0.760 29 L CB -0.383 41.676 42.059 0.002 0.000 0.910 29 L HN 0.465 nan 8.230 nan 0.000 0.437 30 Q N 0.423 120.236 119.800 0.022 0.000 2.226 30 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 30 Q C 2.097 178.122 176.000 0.042 0.000 0.975 30 Q CA 1.595 57.415 55.803 0.028 0.000 0.866 30 Q CB -0.098 28.652 28.738 0.021 0.000 0.915 30 Q HN 0.467 nan 8.270 nan 0.000 0.440 31 Q N -0.503 119.323 119.800 0.043 0.000 2.084 31 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 31 Q C 2.015 178.071 176.000 0.092 0.000 0.978 31 Q CA 1.526 57.364 55.803 0.058 0.000 0.844 31 Q CB -0.068 28.700 28.738 0.050 0.000 0.898 31 Q HN 0.431 nan 8.270 nan 0.000 0.426 32 L N -0.198 121.083 121.223 0.096 0.000 2.217 32 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 32 L C 2.528 179.482 176.870 0.141 0.000 1.107 32 L CA 0.707 55.632 54.840 0.142 0.000 0.783 32 L CB -0.303 41.825 42.059 0.115 0.000 0.919 32 L HN 0.151 nan 8.230 nan 0.000 0.442 33 R N -0.064 120.491 120.500 0.093 0.000 2.090 33 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 33 R C 2.245 178.619 176.300 0.123 0.000 1.110 33 R CA 0.915 57.068 56.100 0.088 0.000 0.973 33 R CB 0.026 30.354 30.300 0.047 0.000 0.869 33 R HN 0.102 nan 8.270 nan 0.000 0.440 34 V N 1.490 121.464 119.914 0.101 0.000 2.307 34 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 34 V C 2.197 178.359 176.094 0.112 0.000 1.045 34 V CA 1.924 64.278 62.300 0.090 0.000 1.024 34 V CB -0.656 31.203 31.823 0.060 0.000 0.651 34 V HN 0.501 nan 8.190 nan 0.000 0.449 35 N N -1.056 117.725 118.700 0.136 0.000 2.244 35 N HA -0.214 4.526 4.740 -0.000 0.000 0.183 35 N C 1.955 177.599 175.510 0.224 0.000 1.016 35 N CA 1.511 54.651 53.050 0.150 0.000 0.866 35 N CB -0.041 38.550 38.487 0.174 0.000 0.980 35 N HN 0.616 nan 8.380 nan 0.000 0.430 36 Y N 1.062 121.434 120.300 0.120 0.000 2.133 36 Y HA -0.017 4.533 4.550 -0.001 0.000 0.287 36 Y C 2.458 178.425 175.900 0.112 0.000 1.134 36 Y CA 2.136 60.304 58.100 0.113 0.000 1.133 36 Y CB -0.825 37.672 38.460 0.063 0.000 0.987 36 Y HN 0.003 nan 8.280 nan 0.000 0.502 37 G N -1.330 107.602 108.800 0.219 0.000 2.442 37 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 37 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 37 G C 1.904 176.835 174.900 0.051 0.000 1.141 37 G CA 1.097 46.263 45.100 0.109 0.000 0.763 37 G HN 0.457 nan 8.290 nan 0.000 0.554 38 S N -0.764 114.973 115.700 0.061 0.000 2.402 38 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 38 S C 1.997 176.597 174.600 -0.001 0.000 1.021 38 S CA 0.748 58.957 58.200 0.015 0.000 0.974 38 S CB -0.328 62.867 63.200 -0.008 0.000 0.800 38 S HN 0.261 nan 8.310 nan 0.000 0.484 39 F N 1.448 121.352 119.950 -0.078 0.000 2.206 39 F HA 0.091 4.618 4.527 0.000 0.000 0.298 39 F C 2.197 177.932 175.800 -0.109 0.000 1.090 39 F CA 0.512 58.451 58.000 -0.102 0.000 1.323 39 F CB -0.523 38.380 39.000 -0.162 0.000 1.028 39 F HN 0.026 nan 8.300 nan 0.000 0.492 40 V N -1.308 118.629 119.914 0.039 0.000 2.358 40 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 40 V C 2.577 178.721 176.094 0.084 0.000 1.047 40 V CA 1.939 64.231 62.300 -0.013 0.000 1.035 40 V CB -0.877 30.866 31.823 -0.132 0.000 0.658 40 V HN 0.413 nan 8.190 nan 0.000 0.452 41 S N -0.402 115.331 115.700 0.055 0.000 2.368 41 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 41 S C 2.008 176.637 174.600 0.050 0.000 1.030 41 S CA 2.079 60.306 58.200 0.045 0.000 0.999 41 S CB -0.191 63.022 63.200 0.021 0.000 0.844 41 S HN 0.623 nan 8.310 nan 0.000 0.459 42 E N -0.384 119.849 120.200 0.055 0.000 2.107 42 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 42 E C 1.670 178.329 176.600 0.097 0.000 0.982 42 E CA 1.007 57.428 56.400 0.034 0.000 0.809 42 E CB -0.497 29.176 29.700 -0.045 0.000 0.756 42 E HN 0.738 nan 8.360 nan 0.000 0.459 43 Y N 1.072 121.405 120.300 0.055 0.000 2.163 43 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 43 Y C 1.756 177.667 175.900 0.019 0.000 1.136 43 Y CA 2.186 60.317 58.100 0.053 0.000 1.147 43 Y CB -0.311 38.180 38.460 0.052 0.000 0.987 43 Y HN 0.118 nan 8.280 nan 0.000 0.509 44 N N -0.115 118.667 118.700 0.138 0.000 2.104 44 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 44 N C 0.264 175.758 175.510 -0.027 0.000 1.024 44 N CA 0.824 53.903 53.050 0.048 0.000 0.853 44 N CB -0.226 38.303 38.487 0.070 0.000 1.008 44 N HN 0.324 nan 8.380 nan 0.000 0.424 257 E N 1.467 121.514 120.200 -0.255 0.000 2.118 257 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 257 E C 1.500 178.045 176.600 -0.093 0.000 0.992 257 E CA 2.252 58.523 56.400 -0.216 0.000 0.804 257 E CB 0.014 29.569 29.700 -0.243 0.000 0.741 257 E HN 0.522 nan 8.360 nan 0.000 0.458 258 E N -0.169 119.991 120.200 -0.066 0.000 2.110 258 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 258 E C 2.033 178.633 176.600 0.000 0.000 0.988 258 E CA 1.151 57.536 56.400 -0.026 0.000 0.804 258 E CB -0.051 29.630 29.700 -0.032 0.000 0.745 258 E HN 0.123 nan 8.360 nan 0.000 0.458 259 K N 0.218 120.606 120.400 -0.020 0.000 2.097 259 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 259 K C 1.955 178.574 176.600 0.033 0.000 1.049 259 K CA 0.632 56.926 56.287 0.013 0.000 0.933 259 K CB -0.010 32.482 32.500 -0.014 0.000 0.717 259 K HN -0.056 nan 8.250 nan 0.000 0.442 260 V N 0.584 120.492 119.914 -0.010 0.000 2.270 260 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 260 V C 2.204 178.304 176.094 0.009 0.000 1.043 260 V CA 2.000 64.292 62.300 -0.012 0.000 1.014 260 V CB -0.792 31.004 31.823 -0.045 0.000 0.645 260 V HN 0.384 nan 8.190 nan 0.000 0.447 261 A N -0.317 122.511 122.820 0.013 0.000 1.892 261 A HA -0.352 3.968 4.320 -0.000 0.000 0.218 261 A C 2.122 179.737 177.584 0.051 0.000 1.188 261 A CA 2.632 54.684 52.037 0.025 0.000 0.631 261 A CB -0.997 18.018 19.000 0.025 0.000 0.822 261 A HN 0.756 nan 8.150 nan 0.000 0.447 262 H N -0.004 119.055 119.070 -0.018 0.000 2.319 262 H HA -0.073 4.483 4.556 0.000 0.000 0.297 262 H C 2.174 177.496 175.328 -0.010 0.000 1.097 262 H CA 2.336 58.376 56.048 -0.014 0.000 1.285 262 H CB -0.347 29.405 29.762 -0.016 0.000 1.368 262 H HN 0.401 nan 8.280 nan 0.000 0.495 263 A N 0.482 123.279 122.820 -0.039 0.000 1.969 263 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 263 A C 2.255 179.792 177.584 -0.077 0.000 1.169 263 A CA 1.559 53.544 52.037 -0.087 0.000 0.635 263 A CB -0.283 18.710 19.000 -0.012 0.000 0.810 263 A HN 0.489 nan 8.150 nan 0.000 0.445 264 K N -0.747 119.628 120.400 -0.042 0.000 2.217 264 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 264 K C 1.994 178.574 176.600 -0.032 0.000 1.051 264 K CA 1.283 57.556 56.287 -0.023 0.000 0.952 264 K CB 0.021 32.516 32.500 -0.008 0.000 0.736 264 K HN 0.502 nan 8.250 nan 0.000 0.453 265 E N 1.600 121.763 120.200 -0.062 0.000 2.107 265 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 265 E C 1.799 178.343 176.600 -0.094 0.000 0.982 265 E CA 1.382 57.744 56.400 -0.064 0.000 0.809 265 E CB 0.066 29.730 29.700 -0.058 0.000 0.756 265 E HN 0.218 nan 8.360 nan 0.000 0.459 266 E N 0.639 120.737 120.200 -0.169 0.000 2.072 266 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 266 E C 1.909 178.459 176.600 -0.084 0.000 0.985 266 E CA 1.682 57.989 56.400 -0.155 0.000 0.801 266 E CB -0.539 29.027 29.700 -0.222 0.000 0.750 266 E HN 0.340 nan 8.360 nan 0.000 0.452 267 N N -0.192 118.476 118.700 -0.053 0.000 2.120 267 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 267 N C 1.911 177.463 175.510 0.071 0.000 1.024 267 N CA 1.378 54.428 53.050 0.001 0.000 0.852 267 N CB -0.149 38.369 38.487 0.051 0.000 1.003 267 N HN 0.287 nan 8.380 nan 0.000 0.424 268 L N 1.721 122.980 121.223 0.061 0.000 2.046 268 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 268 L C 0.630 177.532 176.870 0.052 0.000 1.077 268 L CA 1.238 56.124 54.840 0.078 0.000 0.747 268 L CB -0.882 41.197 42.059 0.033 0.000 0.896 268 L HN 0.146 nan 8.230 nan 0.000 0.432 275 D N 0.565 120.993 120.400 0.046 0.000 2.116 275 D HA -0.272 4.368 4.640 -0.000 0.000 0.193 275 D C 1.727 178.039 176.300 0.021 0.000 0.998 275 D CA 2.125 56.147 54.000 0.037 0.000 0.836 275 D CB -0.035 40.788 40.800 0.038 0.000 0.951 275 D HN 0.631 nan 8.370 nan 0.000 0.449 276 Q N -0.062 119.748 119.800 0.017 0.000 2.119 276 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 276 Q C 1.827 177.831 176.000 0.007 0.000 0.972 276 Q CA 1.573 57.382 55.803 0.010 0.000 0.847 276 Q CB 0.021 28.764 28.738 0.008 0.000 0.903 276 Q HN 0.163 nan 8.270 nan 0.000 0.433 277 T N 1.355 115.913 114.554 0.007 0.000 2.708 277 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 277 T C 1.778 176.481 174.700 0.005 0.000 1.037 277 T CA 1.318 63.421 62.100 0.004 0.000 1.146 277 T CB -0.226 68.643 68.868 0.002 0.000 0.865 277 T HN 0.251 nan 8.240 nan 0.000 0.435 278 L N 0.427 121.655 121.223 0.008 0.000 2.079 278 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 278 L C 2.506 179.380 176.870 0.007 0.000 1.081 278 L CA 1.092 55.937 54.840 0.008 0.000 0.752 278 L CB -0.596 41.471 42.059 0.013 0.000 0.896 278 L HN 0.255 nan 8.230 nan 0.000 0.433 279 L N -0.618 120.609 121.223 0.007 0.000 2.056 279 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 279 L C 2.555 179.427 176.870 0.004 0.000 1.078 279 L CA 1.364 56.206 54.840 0.005 0.000 0.749 279 L CB -0.373 41.689 42.059 0.005 0.000 0.901 279 L HN 0.314 nan 8.230 nan 0.000 0.433 280 E N -0.202 120.000 120.200 0.003 0.000 2.072 280 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 280 E C 2.074 178.675 176.600 0.002 0.000 0.985 280 E CA 0.907 57.309 56.400 0.002 0.000 0.801 280 E CB -0.119 29.582 29.700 0.002 0.000 0.750 280 E HN 0.213 nan 8.360 nan 0.000 0.452 281 L N 2.158 123.382 121.223 0.002 0.000 2.081 281 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 281 L C 1.957 178.828 176.870 0.002 0.000 1.080 281 L CA 1.677 56.518 54.840 0.002 0.000 0.754 281 L CB -0.633 41.428 42.059 0.002 0.000 0.893 281 L HN 0.169 nan 8.230 nan 0.000 0.433 282 N N -0.592 118.110 118.700 0.002 0.000 2.149 282 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 282 N C 0.938 176.448 175.510 0.001 0.000 1.019 282 N CA 0.677 53.728 53.050 0.002 0.000 0.857 282 N CB -0.115 38.373 38.487 0.002 0.000 0.997 282 N HN 0.403 nan 8.380 nan 0.000 0.426 283 N N 0.000 118.701 118.700 0.001 0.000 1.763 283 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 283 N CA 0.000 53.051 53.050 0.001 0.000 0.885 283 N CB 0.000 38.488 38.487 0.001 0.000 1.341 283 N HN 0.000 nan 8.380 nan 0.000 0.667