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 2zxw_1_W DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.007 0.000 0.967 1 F CA 0.000 58.004 58.000 0.007 0.000 1.383 1 F CB 0.000 39.005 39.000 0.008 0.000 1.145 2 E N 0.245 120.561 120.200 0.193 0.000 2.263 2 E HA 0.317 4.667 4.350 0.000 0.000 0.264 2 E C -1.134 175.535 176.600 0.115 0.000 0.923 2 E CA -1.266 55.204 56.400 0.116 0.000 0.802 2 E CB 1.729 31.467 29.700 0.064 0.000 1.228 2 E HN 0.371 nan 8.360 nan 0.000 0.417 3 N N 2.003 120.750 118.700 0.078 0.000 2.399 3 N HA 0.009 4.749 4.740 0.000 0.000 0.259 3 N C -0.404 175.141 175.510 0.058 0.000 1.160 3 N CA 0.144 53.232 53.050 0.063 0.000 0.946 3 N CB 0.362 38.876 38.487 0.043 0.000 1.156 3 N HN 0.321 nan 8.380 nan 0.000 0.489 4 R N 3.292 123.832 120.500 0.066 0.000 2.609 4 R HA 0.155 4.495 4.340 0.000 0.000 0.326 4 R C 1.010 177.346 176.300 0.060 0.000 1.090 4 R CA -0.182 55.954 56.100 0.060 0.000 1.072 4 R CB -0.317 30.023 30.300 0.067 0.000 1.330 4 R HN 0.341 nan 8.270 nan 0.000 0.572 5 V N 0.605 120.551 119.914 0.054 0.000 2.379 5 V HA -0.181 3.939 4.120 0.000 0.000 0.245 5 V C 2.545 178.675 176.094 0.059 0.000 1.044 5 V CA 1.978 64.312 62.300 0.056 0.000 1.036 5 V CB -0.590 31.257 31.823 0.040 0.000 0.664 5 V HN 0.313 nan 8.190 nan 0.000 0.453 6 A N 0.378 123.225 122.820 0.046 0.000 1.903 6 A HA -0.339 3.981 4.320 0.000 0.000 0.219 6 A C 2.154 179.764 177.584 0.043 0.000 1.191 6 A CA 2.447 54.508 52.037 0.040 0.000 0.638 6 A CB -0.581 18.437 19.000 0.029 0.000 0.823 6 A HN 0.670 nan 8.150 nan 0.000 0.451 7 E N -0.600 119.625 120.200 0.041 0.000 2.110 7 E HA -0.174 4.176 4.350 0.000 0.000 0.193 7 E C 1.962 178.589 176.600 0.046 0.000 0.988 7 E CA 1.132 57.551 56.400 0.032 0.000 0.804 7 E CB -0.106 29.609 29.700 0.026 0.000 0.745 7 E HN 0.371 nan 8.360 nan 0.000 0.458 8 K N 1.000 121.457 120.400 0.094 0.000 2.097 8 K HA -0.106 4.214 4.320 0.000 0.000 0.205 8 K C 2.075 178.828 176.600 0.255 0.000 1.050 8 K CA 1.015 57.419 56.287 0.195 0.000 0.938 8 K CB -0.235 32.402 32.500 0.228 0.000 0.718 8 K HN 0.234 nan 8.250 nan 0.000 0.442 9 Q N 0.574 120.466 119.800 0.153 0.000 2.124 9 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 9 Q C 2.197 178.256 176.000 0.098 0.000 0.977 9 Q CA 1.435 57.315 55.803 0.129 0.000 0.850 9 Q CB -0.032 28.751 28.738 0.075 0.000 0.901 9 Q HN 0.234 nan 8.270 nan 0.000 0.429 10 K N 0.520 120.952 120.400 0.053 0.000 2.031 10 K HA -0.154 4.166 4.320 0.000 0.000 0.205 10 K C 2.101 178.683 176.600 -0.030 0.000 1.049 10 K CA 0.715 57.010 56.287 0.012 0.000 0.939 10 K CB -0.117 32.383 32.500 -0.001 0.000 0.717 10 K HN 0.100 nan 8.250 nan 0.000 0.438 11 L N 0.925 122.096 121.223 -0.087 0.000 2.013 11 L HA -0.159 4.181 4.340 0.000 0.000 0.212 11 L C 1.821 178.497 176.870 -0.323 0.000 1.073 11 L CA 1.858 56.541 54.840 -0.261 0.000 0.753 11 L CB -0.647 41.151 42.059 -0.435 0.000 0.890 11 L HN 0.175 nan 8.230 nan 0.000 0.432 12 F N -1.158 118.791 119.950 -0.002 0.000 2.710 12 F HA 0.015 4.542 4.527 0.000 0.000 0.298 12 F C 2.251 178.048 175.800 -0.004 0.000 1.137 12 F CA 0.452 58.450 58.000 -0.004 0.000 1.444 12 F CB -0.019 38.981 39.000 -0.000 0.000 1.111 12 F HN 0.222 nan 8.300 nan 0.000 0.580 13 Q N -0.088 119.782 119.800 0.116 0.000 2.356 13 Q HA -0.000 4.340 4.340 0.000 0.000 0.205 13 Q C 0.468 176.484 176.000 0.027 0.000 0.901 13 Q CA -0.134 55.712 55.803 0.072 0.000 0.938 13 Q CB 0.284 29.058 28.738 0.060 0.000 1.081 13 Q HN 0.303 nan 8.270 nan 0.000 0.517 14 E N 2.047 122.243 120.200 -0.006 0.000 2.480 14 E HA -0.108 4.242 4.350 0.000 0.000 0.258 14 E C -0.887 175.704 176.600 -0.015 0.000 0.984 14 E CA -0.011 56.374 56.400 -0.026 0.000 0.930 14 E CB 0.436 30.098 29.700 -0.063 0.000 0.936 14 E HN -0.023 nan 8.360 nan 0.000 0.466 15 D N 3.697 124.092 120.400 -0.010 0.000 2.455 15 D HA 0.011 4.651 4.640 0.000 0.000 0.234 15 D C 0.056 176.349 176.300 -0.012 0.000 1.224 15 D CA -0.083 53.914 54.000 -0.005 0.000 0.999 15 D CB -0.021 40.778 40.800 -0.002 0.000 1.072 15 D HN 0.408 nan 8.370 nan 0.000 0.514 16 N N 1.959 120.649 118.700 -0.015 0.000 2.170 16 N HA 0.125 4.865 4.740 0.000 0.000 0.222 16 N C 1.315 176.815 175.510 -0.017 0.000 1.218 16 N CA 0.051 53.089 53.050 -0.020 0.000 0.889 16 N CB 0.338 38.806 38.487 -0.033 0.000 1.083 16 N HN 0.293 nan 8.380 nan 0.000 0.520 17 G N 0.738 109.533 108.800 -0.008 0.000 2.212 17 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 17 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 17 G C -0.301 174.591 174.900 -0.013 0.000 1.002 17 G CA 0.440 45.536 45.100 -0.006 0.000 0.729 17 G HN 0.396 nan 8.290 nan 0.000 0.517 18 L N 1.888 123.098 121.223 -0.021 0.000 2.367 18 L HA 0.318 4.658 4.340 0.000 0.000 0.275 18 L C -1.030 175.825 176.870 -0.025 0.000 1.129 18 L CA -1.809 53.005 54.840 -0.042 0.000 0.839 18 L CB 0.734 42.758 42.059 -0.057 0.000 1.133 18 L HN 0.021 nan 8.230 nan 0.000 0.453 19 P HA -0.042 nan 4.420 nan 0.000 0.272 19 P C 0.811 178.124 177.300 0.020 0.000 1.223 19 P CA -0.199 62.910 63.100 0.015 0.000 0.784 19 P CB 1.382 33.129 31.700 0.078 0.000 0.923 20 V N 2.429 122.405 119.914 0.103 0.000 2.453 20 V HA -0.260 3.860 4.120 0.000 0.000 0.252 20 V C 2.377 178.540 176.094 0.114 0.000 1.068 20 V CA 2.391 64.755 62.300 0.106 0.000 1.070 20 V CB -1.533 30.325 31.823 0.057 0.000 0.664 20 V HN 0.713 nan 8.190 nan 0.000 0.461 21 H N -0.989 118.078 119.070 -0.005 0.000 2.546 21 H HA 0.015 4.571 4.556 0.000 0.000 0.277 21 H C 1.534 176.862 175.328 -0.001 0.000 1.004 21 H CA 1.262 57.302 56.048 -0.013 0.000 1.231 21 H CB -0.237 29.493 29.762 -0.053 0.000 1.382 21 H HN 0.506 nan 8.280 nan 0.000 0.580 22 L N -0.157 120.856 121.223 -0.350 0.000 2.858 22 L HA 0.207 4.547 4.340 0.000 0.000 0.251 22 L C 2.045 178.872 176.870 -0.072 0.000 1.149 22 L CA -0.066 54.623 54.840 -0.252 0.000 0.955 22 L CB 0.326 42.140 42.059 -0.408 0.000 1.289 22 L HN 0.008 nan 8.230 nan 0.000 0.542 23 K N 0.890 121.314 120.400 0.039 0.000 2.504 23 K HA 0.000 4.320 4.320 0.000 0.000 0.195 23 K C 1.841 178.419 176.600 -0.037 0.000 1.036 23 K CA 0.757 57.086 56.287 0.069 0.000 0.984 23 K CB 0.118 32.765 32.500 0.245 0.000 0.788 23 K HN 0.326 nan 8.250 nan 0.000 0.488 24 G N -0.146 108.719 108.800 0.109 0.000 2.623 24 G HA2 0.245 4.205 3.960 0.000 0.000 0.214 24 G HA3 0.245 4.205 3.960 0.000 0.000 0.214 24 G C 0.481 175.339 174.900 -0.070 0.000 1.138 24 G CA 0.403 45.505 45.100 0.003 0.000 0.794 24 G HN 0.519 nan 8.290 nan 0.000 0.535 25 G N -1.491 107.282 108.800 -0.046 0.000 2.318 25 G HA2 0.357 4.317 3.960 0.000 0.000 0.367 25 G HA3 0.357 4.317 3.960 0.000 0.000 0.367 25 G C 0.891 175.783 174.900 -0.014 0.000 1.260 25 G CA 0.281 45.354 45.100 -0.044 0.000 1.055 25 G HN 0.937 nan 8.290 nan 0.000 0.484 26 A N -1.100 121.715 122.820 -0.009 0.000 1.978 26 A HA 0.113 4.433 4.320 0.000 0.000 0.220 26 A C 2.536 180.135 177.584 0.025 0.000 1.170 26 A CA 3.240 55.281 52.037 0.006 0.000 0.636 26 A CB -1.147 17.855 19.000 0.003 0.000 0.810 26 A HN 1.534 nan 8.150 nan 0.000 0.448 27 T N 0.425 114.996 114.554 0.029 0.000 2.759 27 T HA -0.150 4.200 4.350 0.000 0.000 0.269 27 T C 1.427 176.165 174.700 0.063 0.000 1.042 27 T CA 1.612 63.738 62.100 0.043 0.000 1.140 27 T CB -0.467 68.428 68.868 0.044 0.000 0.864 27 T HN 0.497 nan 8.240 nan 0.000 0.455 28 D N 1.122 121.562 120.400 0.066 0.000 2.123 28 D HA -0.075 4.565 4.640 0.000 0.000 0.196 28 D C 2.187 178.560 176.300 0.121 0.000 0.992 28 D CA 0.813 54.864 54.000 0.086 0.000 0.833 28 D CB -0.489 40.343 40.800 0.053 0.000 0.954 28 D HN 0.405 nan 8.370 nan 0.000 0.455 29 N N 0.225 118.980 118.700 0.091 0.000 2.084 29 N HA -0.103 4.637 4.740 0.000 0.000 0.190 29 N C 2.082 177.698 175.510 0.177 0.000 1.030 29 N CA 0.715 53.849 53.050 0.139 0.000 0.849 29 N CB -0.027 38.506 38.487 0.077 0.000 1.012 29 N HN 0.223 nan 8.380 nan 0.000 0.423 30 I N 0.853 121.485 120.570 0.104 0.000 2.142 30 I HA -0.247 3.923 4.170 0.000 0.000 0.240 30 I C 2.332 178.490 176.117 0.069 0.000 1.078 30 I CA 0.677 62.019 61.300 0.069 0.000 1.343 30 I CB -0.202 37.825 38.000 0.045 0.000 1.046 30 I HN 0.066 nan 8.210 nan 0.000 0.405 31 L N 0.207 121.485 121.223 0.091 0.000 2.012 31 L HA -0.281 4.059 4.340 0.000 0.000 0.210 31 L C 2.508 179.441 176.870 0.105 0.000 1.073 31 L CA 1.951 56.843 54.840 0.087 0.000 0.748 31 L CB -1.061 41.058 42.059 0.101 0.000 0.891 31 L HN 0.287 nan 8.230 nan 0.000 0.431 32 Y N 0.425 120.758 120.300 0.055 0.000 2.128 32 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 32 Y C 2.678 178.609 175.900 0.052 0.000 1.154 32 Y CA 2.030 60.174 58.100 0.072 0.000 1.149 32 Y CB -0.327 38.197 38.460 0.107 0.000 0.976 32 Y HN 0.130 nan 8.280 nan 0.000 0.505 33 R N -0.651 119.718 120.500 -0.220 0.000 2.115 33 R HA -0.080 4.260 4.340 0.000 0.000 0.230 33 R C 2.219 178.399 176.300 -0.201 0.000 1.111 33 R CA 1.238 57.157 56.100 -0.301 0.000 0.976 33 R CB -0.442 29.805 30.300 -0.089 0.000 0.870 33 R HN 0.281 nan 8.270 nan 0.000 0.445 34 V N 0.461 120.310 119.914 -0.107 0.000 2.237 34 V HA -0.277 3.843 4.120 0.000 0.000 0.245 34 V C 2.108 178.151 176.094 -0.085 0.000 1.046 34 V CA 2.331 64.588 62.300 -0.071 0.000 1.007 34 V CB -0.673 31.134 31.823 -0.027 0.000 0.638 34 V HN 0.384 nan 8.190 nan 0.000 0.445 35 T N -0.045 114.460 114.554 -0.082 0.000 2.607 35 T HA -0.325 4.025 4.350 0.000 0.000 0.267 35 T C 1.904 176.545 174.700 -0.099 0.000 1.049 35 T CA 2.394 64.458 62.100 -0.059 0.000 1.162 35 T CB -0.419 68.442 68.868 -0.012 0.000 0.863 35 T HN 0.295 nan 8.240 nan 0.000 0.424 36 M N 1.128 120.602 119.600 -0.210 0.000 2.202 36 M HA -0.071 4.409 4.480 0.000 0.000 0.262 36 M C 2.108 178.324 176.300 -0.139 0.000 1.063 36 M CA 1.528 56.698 55.300 -0.215 0.000 1.097 36 M CB -1.009 31.305 32.600 -0.477 0.000 1.382 36 M HN 0.160 nan 8.290 nan 0.000 0.413 37 T N 0.164 114.637 114.554 -0.135 0.000 2.809 37 T HA 0.029 4.379 4.350 0.000 0.000 0.260 37 T C 1.799 176.468 174.700 -0.051 0.000 1.039 37 T CA 1.169 63.219 62.100 -0.083 0.000 1.141 37 T CB -0.221 68.600 68.868 -0.078 0.000 0.869 37 T HN 0.348 nan 8.240 nan 0.000 0.437 38 L N 0.695 121.890 121.223 -0.047 0.000 2.013 38 L HA -0.196 4.144 4.340 0.000 0.000 0.212 38 L C 2.905 179.771 176.870 -0.007 0.000 1.073 38 L CA 1.190 56.016 54.840 -0.024 0.000 0.753 38 L CB -0.856 41.191 42.059 -0.020 0.000 0.890 38 L HN 0.403 nan 8.230 nan 0.000 0.432 39 C N -0.158 119.134 119.300 -0.015 0.000 2.413 39 C HA -0.166 4.294 4.460 0.000 0.000 0.277 39 C C 2.750 177.747 174.990 0.011 0.000 1.228 39 C CA 0.660 59.679 59.018 0.001 0.000 1.731 39 C CB -0.867 26.870 27.740 -0.005 0.000 2.042 39 C HN 0.429 nan 8.230 nan 0.000 0.468 40 L N 0.747 121.969 121.223 -0.001 0.000 2.109 40 L HA 0.041 4.381 4.340 0.000 0.000 0.207 40 L C 2.812 179.697 176.870 0.025 0.000 1.086 40 L CA 1.550 56.397 54.840 0.011 0.000 0.760 40 L CB -1.155 40.904 42.059 0.000 0.000 0.910 40 L HN 0.504 nan 8.230 nan 0.000 0.437 41 G N 0.088 108.898 108.800 0.016 0.000 2.433 41 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 41 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 41 G C 1.639 176.586 174.900 0.078 0.000 1.186 41 G CA 0.741 45.857 45.100 0.026 0.000 0.779 41 G HN 0.451 nan 8.290 nan 0.000 0.543 42 G N 0.215 109.062 108.800 0.079 0.000 2.469 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 42 G C 1.856 176.832 174.900 0.126 0.000 1.150 42 G CA 1.875 47.055 45.100 0.133 0.000 0.763 42 G HN 0.406 nan 8.290 nan 0.000 0.561 43 T N 1.208 115.809 114.554 0.078 0.000 2.777 43 T HA 0.008 4.358 4.350 0.000 0.000 0.266 43 T C 2.431 177.179 174.700 0.079 0.000 1.040 43 T CA 0.867 63.003 62.100 0.061 0.000 1.141 43 T CB -0.165 68.729 68.868 0.043 0.000 0.868 43 T HN 0.163 nan 8.240 nan 0.000 0.444 44 L N -0.264 121.017 121.223 0.096 0.000 2.056 44 L HA -0.079 4.261 4.340 0.000 0.000 0.207 44 L C 2.435 179.415 176.870 0.182 0.000 1.078 44 L CA 1.401 56.310 54.840 0.114 0.000 0.749 44 L CB -0.602 41.511 42.059 0.090 0.000 0.901 44 L HN 0.248 nan 8.230 nan 0.000 0.433 45 Y N 1.172 121.499 120.300 0.046 0.000 2.181 45 Y HA -0.297 4.253 4.550 0.000 0.000 0.288 45 Y C 2.940 178.927 175.900 0.144 0.000 1.146 45 Y CA 1.310 59.447 58.100 0.062 0.000 1.164 45 Y CB -0.573 37.890 38.460 0.006 0.000 0.982 45 Y HN 0.276 nan 8.280 nan 0.000 0.515 46 S N -0.159 115.505 115.700 -0.059 0.000 2.382 46 S HA -0.189 4.281 4.470 0.000 0.000 0.228 46 S C 2.080 176.657 174.600 -0.038 0.000 1.027 46 S CA 1.407 59.528 58.200 -0.133 0.000 0.991 46 S CB -1.035 62.136 63.200 -0.048 0.000 0.823 46 S HN 0.509 nan 8.310 nan 0.000 0.469 47 L N -0.185 121.063 121.223 0.042 0.000 1.994 47 L HA -0.080 4.260 4.340 0.000 0.000 0.208 47 L C 2.646 179.579 176.870 0.105 0.000 1.071 47 L CA 2.117 57.000 54.840 0.071 0.000 0.745 47 L CB -0.936 41.178 42.059 0.090 0.000 0.892 47 L HN 0.383 nan 8.230 nan 0.000 0.431 48 Y N 0.066 120.383 120.300 0.028 0.000 2.151 48 Y HA -0.365 4.185 4.550 0.000 0.000 0.284 48 Y C 2.683 178.621 175.900 0.063 0.000 1.166 48 Y CA 1.736 59.877 58.100 0.069 0.000 1.163 48 Y CB -0.614 37.915 38.460 0.115 0.000 0.974 48 Y HN 0.170 nan 8.280 nan 0.000 0.511 49 C N 0.635 119.916 119.300 -0.032 0.000 2.413 49 C HA -0.196 4.264 4.460 0.000 0.000 0.276 49 C C 2.838 177.838 174.990 0.018 0.000 1.236 49 C CA 1.171 60.128 59.018 -0.101 0.000 1.735 49 C CB -1.605 25.994 27.740 -0.236 0.000 2.031 49 C HN 0.759 nan 8.230 nan 0.000 0.474 50 L N 1.412 122.639 121.223 0.006 0.000 2.079 50 L HA -0.072 4.268 4.340 0.000 0.000 0.210 50 L C 2.311 179.215 176.870 0.057 0.000 1.081 50 L CA 2.589 57.448 54.840 0.031 0.000 0.752 50 L CB -1.561 40.507 42.059 0.015 0.000 0.896 50 L HN 0.429 nan 8.230 nan 0.000 0.433 51 G N -1.023 107.810 108.800 0.054 0.000 2.408 51 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 51 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 51 G C 1.276 176.283 174.900 0.179 0.000 1.150 51 G CA 0.577 45.746 45.100 0.116 0.000 0.776 51 G HN 0.613 nan 8.290 nan 0.000 0.542 52 W N 1.609 122.840 121.300 -0.115 0.000 2.378 52 W HA 0.105 4.765 4.660 0.000 0.000 0.313 52 W C 2.717 179.326 176.519 0.150 0.000 1.197 52 W CA 2.117 59.449 57.345 -0.022 0.000 1.304 52 W CB -0.143 29.197 29.460 -0.199 0.000 1.148 52 W HN 0.202 nan 8.180 nan 0.000 0.494 53 A N -0.761 122.193 122.820 0.225 0.000 2.121 53 A HA -0.122 4.198 4.320 0.000 0.000 0.218 53 A C 1.946 179.488 177.584 -0.071 0.000 1.154 53 A CA 1.826 53.902 52.037 0.064 0.000 0.679 53 A CB -0.957 18.131 19.000 0.148 0.000 0.795 53 A HN 0.237 nan 8.150 nan 0.000 0.458 54 S N -1.323 114.340 115.700 -0.061 0.000 2.461 54 S HA 0.202 4.672 4.470 0.000 0.000 0.228 54 S C 0.045 174.335 174.600 -0.517 0.000 1.005 54 S CA 0.345 58.392 58.200 -0.255 0.000 0.942 54 S CB -0.245 62.795 63.200 -0.266 0.000 0.776 54 S HN 0.466 nan 8.310 nan 0.000 0.514 55 F N 1.623 121.426 119.950 -0.245 0.000 2.507 55 F HA 0.497 5.024 4.527 0.000 0.000 0.327 55 F C -2.122 173.390 175.800 -0.480 0.000 1.068 55 F CA -2.529 55.274 58.000 -0.328 0.000 0.965 55 F CB 0.886 39.680 39.000 -0.342 0.000 1.192 55 F HN -0.092 nan 8.300 nan 0.000 0.476 56 P HA 0.340 nan 4.420 nan 0.000 0.278 56 P C -1.303 175.670 177.300 -0.545 0.000 1.258 56 P CA -0.194 62.733 63.100 -0.289 0.000 0.811 56 P CB 1.304 32.913 31.700 -0.153 0.000 1.063 57 H N 0.000 118.976 119.070 -0.156 0.000 2.539 57 H HA 0.000 4.556 4.556 0.000 0.000 0.296 57 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 57 H CB 0.000 29.683 29.762 -0.131 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496