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 3ej3_1_H DATA FIRST_RESID 1 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRIHGE 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 0.000 177.406 177.300 0.177 0.000 1.155 1 P CA 0.000 63.158 63.100 0.096 0.000 0.800 1 P CB 0.000 31.734 31.700 0.057 0.000 0.726 2 F N 1.868 121.817 119.950 -0.002 0.000 2.445 2 F HA 0.627 5.155 4.527 0.002 0.000 0.348 2 F C -1.170 174.626 175.800 -0.007 0.000 1.125 2 F CA -1.465 56.532 58.000 -0.005 0.000 0.983 2 F CB 0.556 39.555 39.000 -0.001 0.000 1.198 2 F HN 0.151 nan 8.300 nan 0.000 0.436 3 I N 5.882 126.342 120.570 -0.184 0.000 2.362 3 I HA 0.310 4.482 4.170 0.004 0.000 0.289 3 I C -0.677 175.175 176.117 -0.442 0.000 0.994 3 I CA -0.345 60.777 61.300 -0.296 0.000 1.158 3 I CB 1.549 39.481 38.000 -0.114 0.000 1.315 3 I HN 0.493 nan 8.210 nan 0.000 0.451 4 E N 5.649 125.523 120.200 -0.544 0.000 2.158 4 E HA 0.465 4.817 4.350 0.004 0.000 0.271 4 E C -1.399 174.979 176.600 -0.370 0.000 0.911 4 E CA -0.695 55.410 56.400 -0.491 0.000 0.767 4 E CB 1.840 31.212 29.700 -0.546 0.000 1.120 4 E HN 0.480 nan 8.360 nan 0.000 0.405 5 C N 2.663 121.760 119.300 -0.337 0.000 2.319 5 C HA 0.341 4.803 4.460 0.004 0.000 0.323 5 C C -0.425 174.403 174.990 -0.270 0.000 1.277 5 C CA -0.900 57.983 59.018 -0.225 0.000 1.517 5 C CB -0.489 27.181 27.740 -0.116 0.000 2.206 5 C HN 0.772 nan 8.230 nan 0.000 0.486 6 H N 3.213 122.308 119.070 0.041 0.000 2.556 6 H HA 0.679 5.237 4.556 0.003 0.000 0.310 6 H C 0.166 175.563 175.328 0.115 0.000 1.057 6 H CA -0.084 56.047 56.048 0.138 0.000 1.264 6 H CB 0.613 30.431 29.762 0.094 0.000 1.404 6 H HN 0.737 nan 8.280 nan 0.000 0.462 7 I N -0.570 120.141 120.570 0.235 0.000 3.145 7 I HA 0.835 5.007 4.170 0.004 0.000 0.313 7 I C -0.445 175.750 176.117 0.131 0.000 1.122 7 I CA -1.711 59.665 61.300 0.128 0.000 0.987 7 I CB 1.966 39.996 38.000 0.051 0.000 1.236 7 I HN 0.520 nan 8.210 nan 0.000 0.453 8 A N 1.843 124.705 122.820 0.069 0.000 2.407 8 A HA 0.523 4.846 4.320 0.004 0.000 0.248 8 A C 0.600 178.193 177.584 0.016 0.000 1.082 8 A CA 0.189 52.250 52.037 0.040 0.000 0.785 8 A CB -0.147 18.855 19.000 0.004 0.000 1.020 8 A HN 0.893 nan 8.150 nan 0.000 0.489 9 T N -0.675 113.880 114.554 0.002 0.000 2.795 9 T HA 0.482 4.834 4.350 0.004 0.000 0.314 9 T C 1.155 175.850 174.700 -0.008 0.000 1.069 9 T CA 0.391 62.482 62.100 -0.013 0.000 1.071 9 T CB 1.146 70.002 68.868 -0.019 0.000 0.988 9 T HN 2.285 nan 8.240 nan 0.000 0.543 10 G N 0.062 108.856 108.800 -0.009 0.000 2.480 10 G HA2 -0.090 3.872 3.960 0.004 0.000 0.193 10 G HA3 -0.090 3.872 3.960 0.004 0.000 0.193 10 G C -0.207 174.691 174.900 -0.003 0.000 1.004 10 G CA -0.423 44.675 45.100 -0.004 0.000 0.696 10 G HN 0.778 nan 8.290 nan 0.000 0.478 11 L N 2.848 124.068 121.223 -0.005 0.000 2.461 11 L HA 0.548 4.890 4.340 0.004 0.000 0.272 11 L C 1.600 178.467 176.870 -0.006 0.000 1.197 11 L CA 0.637 55.474 54.840 -0.005 0.000 0.836 11 L CB 1.138 43.194 42.059 -0.006 0.000 1.105 11 L HN 0.570 nan 8.230 nan 0.000 0.477 12 S N 1.439 117.137 115.700 -0.004 0.000 2.584 12 S HA 0.159 4.632 4.470 0.004 0.000 0.270 12 S C 1.266 175.862 174.600 -0.006 0.000 1.346 12 S CA -0.663 57.535 58.200 -0.005 0.000 1.018 12 S CB 0.820 64.018 63.200 -0.003 0.000 0.899 12 S HN 0.340 nan 8.310 nan 0.000 0.542 13 V N 2.356 122.266 119.914 -0.006 0.000 2.332 13 V HA -0.182 3.940 4.120 0.004 0.000 0.248 13 V C 2.970 179.061 176.094 -0.006 0.000 1.055 13 V CA 2.392 64.688 62.300 -0.007 0.000 1.038 13 V CB -1.765 30.054 31.823 -0.007 0.000 0.651 13 V HN 1.034 nan 8.190 nan 0.000 0.450 14 A N -0.062 122.756 122.820 -0.004 0.000 1.933 14 A HA -0.254 4.068 4.320 0.004 0.000 0.218 14 A C 2.295 179.876 177.584 -0.004 0.000 1.175 14 A CA 2.108 54.142 52.037 -0.004 0.000 0.628 14 A CB -0.500 18.498 19.000 -0.003 0.000 0.814 14 A HN 0.447 nan 8.150 nan 0.000 0.444 15 R N 0.183 120.680 120.500 -0.004 0.000 2.090 15 R HA -0.008 4.334 4.340 0.004 0.000 0.228 15 R C 1.956 178.252 176.300 -0.005 0.000 1.110 15 R CA 1.797 57.895 56.100 -0.004 0.000 0.973 15 R CB -0.368 29.930 30.300 -0.003 0.000 0.869 15 R HN 0.583 nan 8.270 nan 0.000 0.440 16 K N -0.040 120.355 120.400 -0.007 0.000 2.026 16 K HA -0.176 4.146 4.320 0.004 0.000 0.208 16 K C 2.174 178.769 176.600 -0.008 0.000 1.048 16 K CA 1.921 58.202 56.287 -0.010 0.000 0.929 16 K CB -0.124 32.368 32.500 -0.013 0.000 0.713 16 K HN 0.313 nan 8.250 nan 0.000 0.439 17 Q N 0.470 120.267 119.800 -0.006 0.000 2.096 17 Q HA -0.250 4.092 4.340 0.004 0.000 0.204 17 Q C 2.259 178.257 176.000 -0.003 0.000 0.982 17 Q CA 1.457 57.258 55.803 -0.004 0.000 0.850 17 Q CB -0.104 28.632 28.738 -0.003 0.000 0.901 17 Q HN 0.211 nan 8.270 nan 0.000 0.422 18 Q N 0.920 120.718 119.800 -0.004 0.000 2.079 18 Q HA -0.154 4.188 4.340 0.004 0.000 0.200 18 Q C 1.857 177.855 176.000 -0.004 0.000 0.974 18 Q CA 1.016 56.817 55.803 -0.003 0.000 0.840 18 Q CB -0.353 28.384 28.738 -0.002 0.000 0.898 18 Q HN 0.322 nan 8.270 nan 0.000 0.430 19 L N 0.040 121.260 121.223 -0.005 0.000 2.013 19 L HA -0.149 4.193 4.340 0.004 0.000 0.212 19 L C 2.037 178.902 176.870 -0.008 0.000 1.073 19 L CA 1.800 56.635 54.840 -0.007 0.000 0.753 19 L CB -0.703 41.350 42.059 -0.010 0.000 0.890 19 L HN 0.392 nan 8.230 nan 0.000 0.432 20 I N -0.915 119.650 120.570 -0.007 0.000 2.226 20 I HA -0.308 3.864 4.170 0.004 0.000 0.245 20 I C 2.631 178.748 176.117 -0.001 0.000 1.100 20 I CA 1.180 62.478 61.300 -0.004 0.000 1.374 20 I CB -0.350 37.650 38.000 -0.001 0.000 1.057 20 I HN 0.267 nan 8.210 nan 0.000 0.413 21 R N 0.569 121.068 120.500 -0.001 0.000 2.091 21 R HA -0.188 4.154 4.340 0.004 0.000 0.238 21 R C 1.842 178.142 176.300 -0.000 0.000 1.136 21 R CA 1.671 57.772 56.100 0.001 0.000 0.959 21 R CB -0.441 29.860 30.300 0.000 0.000 0.856 21 R HN 0.403 nan 8.270 nan 0.000 0.437 22 D N 0.084 120.483 120.400 -0.002 0.000 2.183 22 D HA -0.076 4.566 4.640 0.004 0.000 0.203 22 D C 2.007 178.305 176.300 -0.003 0.000 0.969 22 D CA 0.782 54.780 54.000 -0.002 0.000 0.842 22 D CB -0.014 40.785 40.800 -0.003 0.000 0.957 22 D HN -0.010 nan 8.370 nan 0.000 0.484 23 V N 1.392 121.303 119.914 -0.005 0.000 2.287 23 V HA -0.237 3.885 4.120 0.004 0.000 0.248 23 V C 2.542 178.635 176.094 -0.002 0.000 1.053 23 V CA 1.179 63.475 62.300 -0.007 0.000 1.027 23 V CB -0.352 31.463 31.823 -0.013 0.000 0.646 23 V HN 0.165 nan 8.190 nan 0.000 0.447 24 I N 0.328 120.900 120.570 0.003 0.000 2.208 24 I HA -0.282 3.890 4.170 0.004 0.000 0.245 24 I C 2.344 178.464 176.117 0.005 0.000 1.097 24 I CA 2.160 63.464 61.300 0.007 0.000 1.363 24 I CB -0.460 37.545 38.000 0.009 0.000 1.051 24 I HN 0.395 nan 8.210 nan 0.000 0.413 25 D N 0.587 120.988 120.400 0.003 0.000 2.097 25 D HA -0.173 4.470 4.640 0.004 0.000 0.195 25 D C 2.149 178.450 176.300 0.001 0.000 0.989 25 D CA 1.901 55.902 54.000 0.002 0.000 0.827 25 D CB 0.017 40.817 40.800 0.001 0.000 0.966 25 D HN 0.242 nan 8.370 nan 0.000 0.456 26 V N -2.186 117.728 119.914 -0.000 0.000 2.809 26 V HA -0.059 4.064 4.120 0.004 0.000 0.256 26 V C 2.080 178.174 176.094 -0.000 0.000 1.080 26 V CA 1.820 64.119 62.300 -0.001 0.000 1.102 26 V CB -0.890 30.932 31.823 -0.003 0.000 0.705 26 V HN 0.102 nan 8.190 nan 0.000 0.475 27 T N 1.616 116.171 114.554 0.001 0.000 2.737 27 T HA -0.148 4.204 4.350 0.004 0.000 0.265 27 T C 1.850 176.553 174.700 0.005 0.000 1.038 27 T CA 2.242 64.344 62.100 0.003 0.000 1.144 27 T CB -0.555 68.317 68.868 0.005 0.000 0.866 27 T HN 0.678 nan 8.240 nan 0.000 0.434 28 N N 0.958 119.661 118.700 0.006 0.000 2.104 28 N HA -0.122 4.620 4.740 0.004 0.000 0.190 28 N C 1.724 177.237 175.510 0.004 0.000 1.024 28 N CA 1.430 54.483 53.050 0.006 0.000 0.853 28 N CB -0.068 38.423 38.487 0.006 0.000 1.008 28 N HN 0.308 nan 8.380 nan 0.000 0.424 29 K N -0.570 119.831 120.400 0.003 0.000 2.097 29 K HA -0.044 4.278 4.320 0.004 0.000 0.205 29 K C 2.160 178.761 176.600 0.002 0.000 1.050 29 K CA 1.466 57.754 56.287 0.002 0.000 0.938 29 K CB -0.061 32.440 32.500 0.001 0.000 0.718 29 K HN 0.373 nan 8.250 nan 0.000 0.442 30 S N 0.905 116.606 115.700 0.002 0.000 2.406 30 S HA -0.026 4.446 4.470 0.004 0.000 0.224 30 S C 1.893 176.495 174.600 0.003 0.000 1.030 30 S CA 0.657 58.858 58.200 0.002 0.000 0.958 30 S CB -0.304 62.896 63.200 0.000 0.000 0.811 30 S HN 0.463 nan 8.310 nan 0.000 0.489 31 I N -3.342 117.231 120.570 0.004 0.000 4.240 31 I HA 0.616 4.789 4.170 0.004 0.000 0.331 31 I C 1.271 177.391 176.117 0.006 0.000 1.381 31 I CA 0.109 61.412 61.300 0.005 0.000 1.136 31 I CB 0.316 38.319 38.000 0.006 0.000 1.137 31 I HN 0.386 nan 8.210 nan 0.000 0.411 32 G N 1.671 110.475 108.800 0.005 0.000 2.159 32 G HA2 -0.268 3.694 3.960 0.004 0.000 0.256 32 G HA3 -0.268 3.694 3.960 0.004 0.000 0.256 32 G C 0.242 175.146 174.900 0.007 0.000 0.977 32 G CA 0.344 45.447 45.100 0.006 0.000 0.652 32 G HN 0.482 nan 8.290 nan 0.000 0.531 33 S N 1.038 116.743 115.700 0.009 0.000 2.525 33 S HA 0.335 4.807 4.470 0.004 0.000 0.285 33 S C 0.417 175.023 174.600 0.010 0.000 1.283 33 S CA 0.068 58.275 58.200 0.011 0.000 1.072 33 S CB 1.239 64.448 63.200 0.015 0.000 0.867 33 S HN 0.483 nan 8.310 nan 0.000 0.492 34 D N 3.329 123.735 120.400 0.009 0.000 2.533 34 D HA 0.036 4.679 4.640 0.004 0.000 0.236 34 D C -1.580 174.726 176.300 0.010 0.000 1.137 34 D CA -1.693 52.312 54.000 0.008 0.000 0.867 34 D CB 0.820 41.624 40.800 0.007 0.000 1.170 34 D HN 0.125 nan 8.370 nan 0.000 0.474 35 P HA -0.126 nan 4.420 nan 0.000 0.222 35 P C 0.538 177.844 177.300 0.011 0.000 1.142 35 P CA 1.227 64.334 63.100 0.011 0.000 0.788 35 P CB 0.146 31.851 31.700 0.008 0.000 0.767 36 K N -0.361 120.044 120.400 0.009 0.000 2.444 36 K HA 0.134 4.456 4.320 0.004 0.000 0.193 36 K C 1.389 177.993 176.600 0.008 0.000 1.024 36 K CA 0.491 56.782 56.287 0.007 0.000 1.077 36 K CB -0.094 32.408 32.500 0.003 0.000 0.833 36 K HN 0.353 nan 8.250 nan 0.000 0.517 37 I N -2.149 118.428 120.570 0.012 0.000 3.936 37 I HA 0.302 4.474 4.170 0.004 0.000 0.330 37 I C -0.221 175.914 176.117 0.030 0.000 1.509 37 I CA -0.455 60.855 61.300 0.016 0.000 1.126 37 I CB 0.286 38.295 38.000 0.015 0.000 1.115 37 I HN -0.168 nan 8.210 nan 0.000 0.424 38 I N 2.773 123.362 120.570 0.031 0.000 2.321 38 I HA 0.371 4.543 4.170 0.004 0.000 0.291 38 I C -0.585 175.568 176.117 0.060 0.000 0.998 38 I CA -0.288 61.040 61.300 0.046 0.000 1.227 38 I CB 0.916 38.937 38.000 0.034 0.000 1.368 38 I HN 0.228 nan 8.210 nan 0.000 0.466 39 N N 6.204 124.969 118.700 0.108 0.000 2.284 39 N HA 0.595 5.337 4.740 0.004 0.000 0.300 39 N C -1.114 174.532 175.510 0.227 0.000 1.047 39 N CA -0.447 52.688 53.050 0.141 0.000 0.821 39 N CB 3.105 41.663 38.487 0.117 0.000 1.337 39 N HN 0.166 nan 8.380 nan 0.000 0.482 40 V N 1.924 121.939 119.914 0.169 0.000 2.709 40 V HA 0.487 4.609 4.120 0.004 0.000 0.308 40 V C -0.760 175.412 176.094 0.130 0.000 1.062 40 V CA -0.832 61.539 62.300 0.119 0.000 0.901 40 V CB 2.252 34.099 31.823 0.040 0.000 1.003 40 V HN 0.482 nan 8.190 nan 0.000 0.425 41 L N 5.370 126.646 121.223 0.088 0.000 2.381 41 L HA 0.644 4.987 4.340 0.004 0.000 0.274 41 L C -1.324 175.513 176.870 -0.055 0.000 0.988 41 L CA -0.248 54.630 54.840 0.063 0.000 0.824 41 L CB 1.669 43.836 42.059 0.180 0.000 1.263 41 L HN 0.433 nan 8.230 nan 0.000 0.410 42 L N 6.482 127.676 121.223 -0.048 0.000 2.272 42 L HA 0.563 4.905 4.340 0.004 0.000 0.289 42 L C -0.542 176.273 176.870 -0.092 0.000 1.032 42 L CA -0.515 54.277 54.840 -0.080 0.000 0.810 42 L CB 1.484 43.514 42.059 -0.050 0.000 1.205 42 L HN 0.366 nan 8.230 nan 0.000 0.422 43 V N 3.354 123.187 119.914 -0.135 0.000 2.448 43 V HA 0.429 4.552 4.120 0.004 0.000 0.295 43 V C 0.047 176.025 176.094 -0.194 0.000 1.025 43 V CA -0.838 61.376 62.300 -0.143 0.000 0.859 43 V CB 2.033 33.832 31.823 -0.041 0.000 0.988 43 V HN 0.686 nan 8.190 nan 0.000 0.431 44 E N 4.065 124.079 120.200 -0.310 0.000 2.179 44 E HA 0.601 4.953 4.350 0.004 0.000 0.275 44 E C -1.159 175.161 176.600 -0.467 0.000 0.945 44 E CA -0.756 55.495 56.400 -0.249 0.000 0.792 44 E CB 1.803 31.429 29.700 -0.124 0.000 1.125 44 E HN 0.697 nan 8.360 nan 0.000 0.397 45 H N 0.153 119.234 119.070 0.017 0.000 2.821 45 H HA 0.390 4.947 4.556 0.002 0.000 0.373 45 H C -0.541 174.769 175.328 -0.030 0.000 1.165 45 H CA -0.987 55.062 56.048 0.002 0.000 1.154 45 H CB 1.847 31.613 29.762 0.006 0.000 1.765 45 H HN 0.639 nan 8.280 nan 0.000 0.549 46 A N 1.703 124.572 122.820 0.081 0.000 2.540 46 A HA -0.005 4.317 4.320 0.004 0.000 0.239 46 A C 1.417 178.967 177.584 -0.057 0.000 1.061 46 A CA -0.172 51.864 52.037 -0.002 0.000 0.758 46 A CB 0.272 19.268 19.000 -0.006 0.000 0.991 46 A HN 0.779 nan 8.150 nan 0.000 0.502 47 E N 2.123 122.213 120.200 -0.184 0.000 2.097 47 E HA -0.260 4.092 4.350 0.004 0.000 0.196 47 E C 2.231 178.615 176.600 -0.360 0.000 1.000 47 E CA 1.568 57.748 56.400 -0.367 0.000 0.804 47 E CB -0.379 28.854 29.700 -0.778 0.000 0.740 47 E HN 0.851 nan 8.360 nan 0.000 0.454 48 A N 1.574 124.223 122.820 -0.285 0.000 2.076 48 A HA -0.184 4.138 4.320 0.004 0.000 0.220 48 A C 1.606 179.176 177.584 -0.022 0.000 1.160 48 A CA 1.373 53.380 52.037 -0.050 0.000 0.653 48 A CB -0.357 18.660 19.000 0.030 0.000 0.801 48 A HN 0.115 nan 8.150 nan 0.000 0.455 49 N N -0.920 117.755 118.700 -0.041 0.000 2.322 49 N HA 0.225 4.967 4.740 0.004 0.000 0.194 49 N C -0.272 175.187 175.510 -0.085 0.000 1.126 49 N CA 0.384 53.411 53.050 -0.038 0.000 0.845 49 N CB 0.140 38.624 38.487 -0.005 0.000 0.976 49 N HN 0.508 nan 8.380 nan 0.000 0.475 50 M N -0.688 118.865 119.600 -0.078 0.000 2.395 50 M HA 0.333 4.816 4.480 0.004 0.000 0.307 50 M C -0.683 175.591 176.300 -0.044 0.000 1.091 50 M CA -0.583 54.662 55.300 -0.092 0.000 0.919 50 M CB 2.472 35.018 32.600 -0.089 0.000 1.662 50 M HN -0.238 nan 8.290 nan 0.000 0.440 51 S N 3.788 119.460 115.700 -0.047 0.000 2.647 51 S HA 0.665 5.137 4.470 0.004 0.000 0.300 51 S C -1.181 173.404 174.600 -0.025 0.000 1.129 51 S CA -0.718 57.471 58.200 -0.019 0.000 1.029 51 S CB 0.836 64.026 63.200 -0.017 0.000 1.007 51 S HN 0.606 nan 8.310 nan 0.000 0.484 52 I N 3.716 124.280 120.570 -0.010 0.000 2.377 52 I HA 0.380 4.552 4.170 0.004 0.000 0.293 52 I C 0.712 176.826 176.117 -0.004 0.000 0.987 52 I CA -0.132 61.162 61.300 -0.010 0.000 1.185 52 I CB 1.060 39.059 38.000 -0.002 0.000 1.341 52 I HN 0.898 nan 8.210 nan 0.000 0.455 53 S N 4.383 120.078 115.700 -0.008 0.000 3.581 53 S HA -0.207 4.265 4.470 0.004 0.000 0.354 53 S C 1.248 175.846 174.600 -0.005 0.000 1.059 53 S CA 0.931 59.127 58.200 -0.006 0.000 1.060 53 S CB -1.455 61.744 63.200 -0.002 0.000 0.908 53 S HN 1.397 nan 8.310 nan 0.000 0.475 54 G N -0.015 108.781 108.800 -0.007 0.000 2.168 54 G HA2 -0.346 3.617 3.960 0.004 0.000 0.263 54 G HA3 -0.346 3.617 3.960 0.004 0.000 0.263 54 G C -0.006 174.894 174.900 -0.001 0.000 0.977 54 G CA 0.558 45.655 45.100 -0.006 0.000 0.659 54 G HN 0.735 nan 8.290 nan 0.000 0.533 55 R N -0.068 120.434 120.500 0.004 0.000 2.390 55 R HA 0.484 4.826 4.340 0.004 0.000 0.291 55 R C 0.226 176.538 176.300 0.021 0.000 1.070 55 R CA -0.434 55.673 56.100 0.011 0.000 1.014 55 R CB 0.743 31.052 30.300 0.015 0.000 1.007 55 R HN 0.149 nan 8.270 nan 0.000 0.466 56 I N 3.291 123.874 120.570 0.021 0.000 2.330 56 I HA 0.080 4.252 4.170 0.004 0.000 0.289 56 I C 0.395 176.542 176.117 0.050 0.000 1.001 56 I CA -0.849 60.471 61.300 0.035 0.000 1.193 56 I CB 0.760 38.770 38.000 0.016 0.000 1.345 56 I HN 0.610 nan 8.210 nan 0.000 0.461 57 H N 5.719 124.786 119.070 -0.006 0.000 3.115 57 H HA 0.309 4.867 4.556 0.004 0.000 0.324 57 H C 1.062 176.390 175.328 -0.001 0.000 1.007 57 H CA 1.873 57.920 56.048 -0.002 0.000 1.385 57 H CB 0.525 30.288 29.762 0.001 0.000 1.351 57 H HN 0.909 nan 8.280 nan 0.000 0.592 58 G N 2.811 111.218 108.800 -0.654 0.000 3.298 58 G HA2 -0.289 3.673 3.960 0.004 0.000 0.260 58 G HA3 -0.289 3.673 3.960 0.004 0.000 0.260 58 G C 0.219 175.005 174.900 -0.190 0.000 1.681 58 G CA 0.507 45.358 45.100 -0.415 0.000 1.094 58 G HN 1.010 nan 8.290 nan 0.000 0.575 59 E N 0.000 120.133 120.200 -0.112 0.000 0.000 59 E HA 0.000 4.352 4.350 0.004 0.000 0.000 59 E CA 0.000 56.362 56.400 -0.063 0.000 0.000 59 E CB 0.000 29.673 29.700 -0.045 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000