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 3ej7_1_G DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMAYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEH 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.379 177.300 0.132 0.000 1.155 1 P CA 0.000 63.145 63.100 0.075 0.000 0.800 1 P CB 0.000 31.731 31.700 0.052 0.000 0.726 2 M N 1.362 121.049 119.600 0.146 0.000 2.253 2 M HA 0.522 5.002 4.480 -0.000 0.000 0.314 2 M C -0.730 175.702 176.300 0.220 0.000 1.019 2 M CA -0.277 55.174 55.300 0.251 0.000 0.932 2 M CB 1.687 34.424 32.600 0.228 0.000 1.606 2 M HN 0.127 nan 8.290 nan 0.000 0.430 3 I N 1.919 122.650 120.570 0.268 0.000 2.474 3 I HA 0.709 4.879 4.170 -0.000 0.000 0.294 3 I C -0.190 176.161 176.117 0.391 0.000 1.005 3 I CA -0.614 60.831 61.300 0.242 0.000 1.113 3 I CB 1.693 39.753 38.000 0.099 0.000 1.289 3 I HN 0.806 nan 8.210 nan 0.000 0.436 4 S N 4.124 120.010 115.700 0.310 0.000 2.548 4 S HA 0.648 5.118 4.470 -0.000 0.000 0.286 4 S C -0.907 173.868 174.600 0.292 0.000 1.098 4 S CA -0.705 57.657 58.200 0.270 0.000 0.930 4 S CB 2.098 65.400 63.200 0.171 0.000 1.070 4 S HN 0.763 nan 8.310 nan 0.000 0.480 5 C N 2.271 121.724 119.300 0.254 0.000 2.381 5 C HA 0.643 5.103 4.460 -0.000 0.000 0.328 5 C C -1.269 173.807 174.990 0.143 0.000 1.190 5 C CA -0.422 58.732 59.018 0.227 0.000 1.369 5 C CB -0.488 27.459 27.740 0.345 0.000 2.029 5 C HN 1.007 nan 8.230 nan 0.000 0.448 6 D N 6.548 127.050 120.400 0.170 0.000 2.274 6 D HA 0.643 5.283 4.640 -0.000 0.000 0.239 6 D C 0.053 176.544 176.300 0.319 0.000 1.104 6 D CA 0.291 54.443 54.000 0.253 0.000 0.840 6 D CB 1.087 42.029 40.800 0.236 0.000 1.100 6 D HN 0.800 nan 8.370 nan 0.000 0.477 7 M N 0.013 119.758 119.600 0.243 0.000 2.622 7 M HA 0.756 5.236 4.480 -0.000 0.000 0.276 7 M C -1.350 174.642 176.300 -0.514 0.000 1.265 7 M CA -1.322 53.902 55.300 -0.127 0.000 0.850 7 M CB 1.755 34.316 32.600 -0.065 0.000 1.720 7 M HN 0.255 nan 8.290 nan 0.000 0.465 8 A N 1.768 124.087 122.820 -0.834 0.000 2.540 8 A HA 0.218 4.537 4.320 -0.000 0.000 0.239 8 A C -0.670 176.803 177.584 -0.185 0.000 1.061 8 A CA 0.047 51.693 52.037 -0.652 0.000 0.758 8 A CB -0.261 18.484 19.000 -0.424 0.000 0.991 8 A HN 0.795 nan 8.150 nan 0.000 0.502 9 Y N 1.632 121.842 120.300 -0.151 0.000 2.683 9 Y HA 0.327 4.877 4.550 -0.000 0.000 0.340 9 Y C 1.370 177.234 175.900 -0.060 0.000 1.245 9 Y CA 1.465 59.530 58.100 -0.059 0.000 1.485 9 Y CB 0.507 38.962 38.460 -0.008 0.000 1.328 9 Y HN 1.315 nan 8.280 nan 0.000 0.603 10 G N 3.122 111.508 108.800 -0.690 0.000 2.367 10 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.181 10 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.181 10 G C -0.071 174.632 174.900 -0.328 0.000 1.000 10 G CA -0.509 44.288 45.100 -0.505 0.000 0.693 10 G HN 0.628 nan 8.290 nan 0.000 0.480 11 R N 2.209 122.550 120.500 -0.266 0.000 2.594 11 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 11 R C 1.319 177.519 176.300 -0.167 0.000 1.074 11 R CA 0.721 56.721 56.100 -0.166 0.000 1.105 11 R CB 0.405 30.638 30.300 -0.111 0.000 1.008 11 R HN 0.433 nan 8.270 nan 0.000 0.472 12 T N -1.148 113.340 114.554 -0.111 0.000 2.828 12 T HA 0.090 4.440 4.350 -0.000 0.000 0.290 12 T C 0.571 175.232 174.700 -0.065 0.000 1.019 12 T CA -0.750 61.297 62.100 -0.087 0.000 1.031 12 T CB 0.698 69.529 68.868 -0.060 0.000 1.001 12 T HN 0.409 nan 8.240 nan 0.000 0.531 13 D N 0.245 120.615 120.400 -0.051 0.000 2.149 13 D HA -0.085 4.554 4.640 -0.000 0.000 0.198 13 D C 2.088 178.375 176.300 -0.021 0.000 0.990 13 D CA 1.031 55.011 54.000 -0.033 0.000 0.839 13 D CB -0.065 40.720 40.800 -0.024 0.000 0.948 13 D HN 0.593 nan 8.370 nan 0.000 0.460 14 E N 0.607 120.793 120.200 -0.022 0.000 2.077 14 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 14 E C 2.147 178.739 176.600 -0.012 0.000 0.989 14 E CA 0.720 57.111 56.400 -0.015 0.000 0.800 14 E CB -0.261 29.429 29.700 -0.016 0.000 0.746 14 E HN 0.500 nan 8.360 nan 0.000 0.452 15 Q N 0.450 120.238 119.800 -0.020 0.000 2.124 15 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 15 Q C 2.109 178.111 176.000 0.003 0.000 0.977 15 Q CA 1.273 57.067 55.803 -0.015 0.000 0.850 15 Q CB -0.103 28.618 28.738 -0.029 0.000 0.901 15 Q HN 0.185 nan 8.270 nan 0.000 0.429 16 K N 0.303 120.704 120.400 0.003 0.000 2.097 16 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 16 K C 2.061 178.701 176.600 0.065 0.000 1.050 16 K CA 0.836 57.144 56.287 0.036 0.000 0.938 16 K CB -0.015 32.486 32.500 0.003 0.000 0.718 16 K HN 0.099 nan 8.250 nan 0.000 0.442 17 R N 0.404 120.923 120.500 0.033 0.000 2.115 17 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 17 R C 2.347 178.662 176.300 0.024 0.000 1.111 17 R CA 1.133 57.252 56.100 0.032 0.000 0.976 17 R CB -0.254 30.054 30.300 0.013 0.000 0.870 17 R HN 0.174 nan 8.270 nan 0.000 0.445 18 A N 1.218 124.045 122.820 0.013 0.000 1.898 18 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 18 A C 2.056 179.638 177.584 -0.004 0.000 1.181 18 A CA 0.823 52.860 52.037 -0.000 0.000 0.620 18 A CB -0.377 18.620 19.000 -0.006 0.000 0.819 18 A HN 0.208 nan 8.150 nan 0.000 0.442 19 L N 0.938 122.172 121.223 0.019 0.000 1.989 19 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 19 L C 2.824 179.670 176.870 -0.040 0.000 1.071 19 L CA 2.936 57.785 54.840 0.015 0.000 0.749 19 L CB -0.788 41.328 42.059 0.095 0.000 0.890 19 L HN 0.519 nan 8.230 nan 0.000 0.431 20 S N -0.343 115.401 115.700 0.074 0.000 2.356 20 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 20 S C 2.174 176.729 174.600 -0.076 0.000 1.032 20 S CA 1.156 59.363 58.200 0.011 0.000 1.005 20 S CB -1.215 62.123 63.200 0.230 0.000 0.867 20 S HN 0.549 nan 8.310 nan 0.000 0.449 21 A N 1.900 124.702 122.820 -0.030 0.000 1.917 21 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 21 A C 2.428 179.972 177.584 -0.067 0.000 1.182 21 A CA 1.926 53.941 52.037 -0.038 0.000 0.633 21 A CB -1.812 17.176 19.000 -0.021 0.000 0.819 21 A HN 0.722 nan 8.150 nan 0.000 0.448 22 G N -0.972 107.780 108.800 -0.080 0.000 2.396 22 G HA2 0.038 3.998 3.960 -0.000 0.000 0.214 22 G HA3 0.038 3.998 3.960 -0.000 0.000 0.214 22 G C 1.369 176.197 174.900 -0.121 0.000 1.166 22 G CA 0.922 45.972 45.100 -0.083 0.000 0.793 22 G HN 0.322 nan 8.290 nan 0.000 0.533 23 L N 0.087 121.192 121.223 -0.196 0.000 2.027 23 L HA 0.122 4.462 4.340 -0.000 0.000 0.206 23 L C 2.799 179.532 176.870 -0.228 0.000 1.074 23 L CA 0.976 55.653 54.840 -0.271 0.000 0.745 23 L CB -0.987 40.757 42.059 -0.526 0.000 0.898 23 L HN 0.090 nan 8.230 nan 0.000 0.433 24 L N -0.754 120.342 121.223 -0.212 0.000 2.042 24 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 24 L C 2.743 179.565 176.870 -0.080 0.000 1.076 24 L CA 1.548 56.314 54.840 -0.124 0.000 0.749 24 L CB -0.730 41.280 42.059 -0.082 0.000 0.893 24 L HN 0.249 nan 8.230 nan 0.000 0.432 25 R N -0.268 120.187 120.500 -0.074 0.000 2.080 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 25 R C 2.241 178.511 176.300 -0.050 0.000 1.137 25 R CA 2.248 58.318 56.100 -0.051 0.000 0.943 25 R CB -0.307 29.966 30.300 -0.045 0.000 0.846 25 R HN 0.366 nan 8.270 nan 0.000 0.431 26 V N -1.161 118.715 119.914 -0.063 0.000 2.453 26 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 26 V C 2.299 178.364 176.094 -0.049 0.000 1.048 26 V CA 1.225 63.493 62.300 -0.054 0.000 1.049 26 V CB -0.562 31.226 31.823 -0.059 0.000 0.672 26 V HN 0.198 nan 8.190 nan 0.000 0.457 27 I N 1.007 121.540 120.570 -0.061 0.000 2.286 27 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 27 I C 2.881 178.980 176.117 -0.029 0.000 1.104 27 I CA 2.039 63.311 61.300 -0.047 0.000 1.397 27 I CB -1.083 36.881 38.000 -0.059 0.000 1.072 27 I HN 0.514 nan 8.210 nan 0.000 0.417 28 S N 0.649 116.331 115.700 -0.030 0.000 2.351 28 S HA -0.286 4.184 4.470 -0.000 0.000 0.220 28 S C 2.057 176.648 174.600 -0.015 0.000 1.035 28 S CA 2.110 60.299 58.200 -0.018 0.000 1.031 28 S CB -0.297 62.892 63.200 -0.018 0.000 0.928 28 S HN 0.488 nan 8.310 nan 0.000 0.433 29 E N 0.395 120.584 120.200 -0.019 0.000 2.065 29 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 29 E C 2.086 178.678 176.600 -0.013 0.000 1.016 29 E CA 1.417 57.807 56.400 -0.016 0.000 0.818 29 E CB -0.521 29.168 29.700 -0.019 0.000 0.749 29 E HN 0.610 nan 8.360 nan 0.000 0.453 30 A N -0.447 122.363 122.820 -0.016 0.000 1.969 30 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 30 A C 2.311 179.890 177.584 -0.008 0.000 1.169 30 A CA 1.880 53.910 52.037 -0.013 0.000 0.635 30 A CB -0.439 18.552 19.000 -0.016 0.000 0.810 30 A HN 0.353 nan 8.150 nan 0.000 0.445 31 T N -2.512 112.038 114.554 -0.007 0.000 3.014 31 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 31 T C 1.310 176.009 174.700 -0.000 0.000 1.060 31 T CA 1.246 63.345 62.100 -0.003 0.000 1.040 31 T CB 0.030 68.897 68.868 -0.001 0.000 0.971 31 T HN 1.355 nan 8.240 nan 0.000 0.497 32 G N 1.522 110.321 108.800 -0.002 0.000 2.179 32 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 32 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 32 G C 0.015 174.917 174.900 0.002 0.000 0.977 32 G CA 0.399 45.498 45.100 -0.000 0.000 0.641 32 G HN 0.523 nan 8.290 nan 0.000 0.533 33 E N 2.063 122.265 120.200 0.004 0.000 2.313 33 E HA 0.507 4.857 4.350 -0.000 0.000 0.276 33 E C -1.783 174.822 176.600 0.007 0.000 1.031 33 E CA -1.934 54.471 56.400 0.008 0.000 0.857 33 E CB 1.012 30.720 29.700 0.013 0.000 1.040 33 E HN 0.231 nan 8.360 nan 0.000 0.408 34 P HA -0.003 nan 4.420 nan 0.000 0.271 34 P C -0.167 177.141 177.300 0.013 0.000 1.218 34 P CA 0.033 63.139 63.100 0.010 0.000 0.780 34 P CB 0.640 32.348 31.700 0.013 0.000 0.901 35 R N 1.864 122.369 120.500 0.008 0.000 2.211 35 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 35 R C 0.964 177.279 176.300 0.025 0.000 1.144 35 R CA 1.576 57.681 56.100 0.009 0.000 0.992 35 R CB -0.910 29.390 30.300 -0.001 0.000 0.869 35 R HN 0.343 nan 8.270 nan 0.000 0.462 36 E N 0.951 121.168 120.200 0.028 0.000 2.268 36 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 36 E C 0.827 177.460 176.600 0.055 0.000 0.995 36 E CA 0.878 57.302 56.400 0.040 0.000 0.836 36 E CB -0.031 29.689 29.700 0.032 0.000 0.763 36 E HN 0.398 nan 8.360 nan 0.000 0.491 37 N N 0.005 118.735 118.700 0.050 0.000 2.322 37 N HA 0.124 4.864 4.740 -0.000 0.000 0.194 37 N C -0.518 175.042 175.510 0.083 0.000 1.126 37 N CA 0.227 53.313 53.050 0.061 0.000 0.845 37 N CB 0.448 38.960 38.487 0.042 0.000 0.976 37 N HN 0.162 nan 8.380 nan 0.000 0.475 38 I N 1.022 121.643 120.570 0.085 0.000 2.328 38 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 38 I C -0.424 175.792 176.117 0.165 0.000 1.012 38 I CA -0.925 60.436 61.300 0.102 0.000 1.195 38 I CB 0.608 38.633 38.000 0.042 0.000 1.350 38 I HN -0.108 nan 8.210 nan 0.000 0.464 39 F N 8.203 128.200 119.950 0.078 0.000 2.396 39 F HA 0.506 5.033 4.527 -0.000 0.000 0.343 39 F C -1.015 174.906 175.800 0.201 0.000 1.104 39 F CA -0.344 57.720 58.000 0.107 0.000 1.161 39 F CB 0.824 39.867 39.000 0.071 0.000 1.146 39 F HN 0.292 nan 8.300 nan 0.000 0.522 40 F N 7.135 126.564 119.950 -0.868 0.000 2.547 40 F HA 0.635 5.162 4.527 -0.000 0.000 0.316 40 F C -1.976 173.339 175.800 -0.808 0.000 1.121 40 F CA -1.317 56.322 58.000 -0.603 0.000 0.911 40 F CB 1.362 40.196 39.000 -0.277 0.000 1.179 40 F HN 0.373 nan 8.300 nan 0.000 0.443 41 V N 7.746 127.182 119.914 -0.796 0.000 2.656 41 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 41 V C -0.980 174.689 176.094 -0.708 0.000 1.051 41 V CA -0.666 61.234 62.300 -0.665 0.000 0.893 41 V CB 1.944 33.683 31.823 -0.140 0.000 0.999 41 V HN 0.687 nan 8.190 nan 0.000 0.426 42 I N 7.181 127.376 120.570 -0.625 0.000 2.321 42 I HA 0.549 4.719 4.170 -0.000 0.000 0.291 42 I C 0.070 176.111 176.117 -0.127 0.000 0.998 42 I CA -0.447 60.640 61.300 -0.355 0.000 1.227 42 I CB 1.304 39.108 38.000 -0.326 0.000 1.368 42 I HN 0.511 nan 8.210 nan 0.000 0.466 43 R N 5.965 126.455 120.500 -0.016 0.000 2.387 43 R HA 0.545 4.885 4.340 -0.000 0.000 0.314 43 R C -0.960 175.428 176.300 0.146 0.000 0.958 43 R CA -0.712 55.422 56.100 0.056 0.000 0.846 43 R CB 1.862 32.203 30.300 0.067 0.000 1.147 43 R HN 0.562 nan 8.270 nan 0.000 0.447 44 E N 0.758 121.055 120.200 0.162 0.000 2.244 44 E HA 0.651 5.001 4.350 -0.000 0.000 0.266 44 E C -0.356 176.413 176.600 0.282 0.000 0.914 44 E CA -0.982 55.563 56.400 0.242 0.000 0.794 44 E CB 2.465 32.308 29.700 0.238 0.000 1.210 44 E HN 0.688 nan 8.360 nan 0.000 0.414 45 G N 0.294 109.348 108.800 0.423 0.000 2.687 45 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 45 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 45 G C -0.731 174.373 174.900 0.340 0.000 1.420 45 G CA -0.674 44.635 45.100 0.349 0.000 0.796 45 G HN 0.480 nan 8.290 nan 0.000 0.485 46 S N -1.093 114.737 115.700 0.216 0.000 2.645 46 S HA 0.507 4.977 4.470 -0.000 0.000 0.266 46 S C 1.738 176.501 174.600 0.272 0.000 1.258 46 S CA 0.451 58.752 58.200 0.167 0.000 0.990 46 S CB 1.203 64.441 63.200 0.064 0.000 0.967 46 S HN 1.524 nan 8.310 nan 0.000 0.556 47 G N 0.208 109.126 108.800 0.196 0.000 2.442 47 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 47 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 47 G C 1.125 176.210 174.900 0.308 0.000 1.141 47 G CA 0.808 46.046 45.100 0.230 0.000 0.763 47 G HN 0.692 nan 8.290 nan 0.000 0.554 48 I N 1.290 121.993 120.570 0.223 0.000 2.530 48 I HA -0.091 4.079 4.170 -0.000 0.000 0.257 48 I C 1.398 177.693 176.117 0.296 0.000 1.179 48 I CA 0.842 62.276 61.300 0.224 0.000 1.440 48 I CB -0.081 37.973 38.000 0.090 0.000 1.087 48 I HN 0.017 nan 8.210 nan 0.000 0.440 49 N N -0.456 118.387 118.700 0.239 0.000 2.336 49 N HA 0.103 4.843 4.740 -0.000 0.000 0.189 49 N C -0.681 174.726 175.510 -0.172 0.000 1.113 49 N CA 0.327 53.406 53.050 0.048 0.000 0.858 49 N CB 0.139 38.616 38.487 -0.017 0.000 0.970 49 N HN 0.182 nan 8.380 nan 0.000 0.471 50 F N -0.465 119.518 119.950 0.055 0.000 2.565 50 F HA 0.473 5.000 4.527 0.000 0.000 0.313 50 F C -0.197 175.560 175.800 -0.073 0.000 1.091 50 F CA -0.963 57.039 58.000 0.003 0.000 0.915 50 F CB 2.050 41.078 39.000 0.045 0.000 1.208 50 F HN -0.414 nan 8.300 nan 0.000 0.453 51 V N 2.946 122.885 119.914 0.042 0.000 2.462 51 V HA 0.289 4.409 4.120 -0.000 0.000 0.288 51 V C -0.215 175.906 176.094 0.046 0.000 1.020 51 V CA -0.556 61.722 62.300 -0.036 0.000 0.857 51 V CB 1.358 33.033 31.823 -0.246 0.000 1.013 51 V HN 0.888 nan 8.190 nan 0.000 0.431 52 E N 1.428 121.682 120.200 0.090 0.000 2.465 52 E HA 0.166 4.516 4.350 -0.000 0.000 0.209 52 E C 0.921 177.393 176.600 -0.213 0.000 0.951 52 E CA 0.062 56.421 56.400 -0.068 0.000 0.997 52 E CB 0.494 30.111 29.700 -0.138 0.000 1.025 52 E HN 0.800 nan 8.360 nan 0.000 0.500 53 H N -0.355 118.734 119.070 0.031 0.000 2.750 53 H HA 0.197 4.753 4.556 0.000 0.000 0.263 53 H C 0.746 176.086 175.328 0.020 0.000 0.964 53 H CA 0.515 56.579 56.048 0.026 0.000 1.205 53 H CB 1.095 30.876 29.762 0.033 0.000 1.454 53 H HN 0.154 nan 8.280 nan 0.000 0.503 54 G N 2.884 111.758 108.800 0.124 0.000 2.392 54 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.256 54 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.256 54 G C -0.167 174.780 174.900 0.079 0.000 0.920 54 G CA 0.872 46.013 45.100 0.068 0.000 1.316 54 G HN 0.677 nan 8.290 nan 0.000 0.416 55 E N -0.452 119.801 120.200 0.089 0.000 2.439 55 E HA 0.622 4.972 4.350 -0.000 0.000 0.279 55 E C -0.094 176.601 176.600 0.158 0.000 1.077 55 E CA -1.135 55.327 56.400 0.104 0.000 0.849 55 E CB 0.549 30.285 29.700 0.060 0.000 1.408 55 E HN 0.302 nan 8.360 nan 0.000 0.457 56 H N 0.000 119.102 119.070 0.053 0.000 0.000 56 H HA 0.000 4.556 4.556 0.000 0.000 0.000 56 H CA 0.000 56.098 56.048 0.083 0.000 0.000 56 H CB 0.000 29.805 29.762 0.071 0.000 0.000 56 H HN 0.000 nan 8.280 nan 0.000 0.000