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 3abl_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 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.543 120.839 120.200 0.160 0.000 2.235 2 E HA 0.312 4.662 4.350 0.000 0.000 0.265 2 E C -1.025 175.644 176.600 0.115 0.000 0.940 2 E CA -1.180 55.282 56.400 0.105 0.000 0.819 2 E CB 1.551 31.279 29.700 0.045 0.000 1.206 2 E HN 0.378 nan 8.360 nan 0.000 0.409 3 N N 2.202 120.951 118.700 0.083 0.000 2.448 3 N HA 0.008 4.748 4.740 0.000 0.000 0.250 3 N C -0.388 175.159 175.510 0.061 0.000 1.136 3 N CA 0.034 53.129 53.050 0.074 0.000 0.953 3 N CB 0.321 38.840 38.487 0.054 0.000 1.251 3 N HN 0.315 nan 8.380 nan 0.000 0.502 4 R N 2.996 123.538 120.500 0.070 0.000 2.480 4 R HA 0.127 4.467 4.340 0.000 0.000 0.277 4 R C 1.175 177.513 176.300 0.062 0.000 1.008 4 R CA -0.182 55.953 56.100 0.057 0.000 1.090 4 R CB -0.630 29.704 30.300 0.056 0.000 1.234 4 R HN 0.315 nan 8.270 nan 0.000 0.549 5 V N 1.162 121.112 119.914 0.061 0.000 2.343 5 V HA -0.274 3.846 4.120 0.000 0.000 0.247 5 V C 2.582 178.713 176.094 0.061 0.000 1.051 5 V CA 2.089 64.426 62.300 0.061 0.000 1.036 5 V CB -0.704 31.147 31.823 0.047 0.000 0.654 5 V HN 0.352 nan 8.190 nan 0.000 0.451 6 A N 0.065 122.913 122.820 0.048 0.000 1.915 6 A HA -0.344 3.976 4.320 0.000 0.000 0.220 6 A C 2.164 179.774 177.584 0.045 0.000 1.198 6 A CA 2.465 54.526 52.037 0.041 0.000 0.647 6 A CB -0.550 18.468 19.000 0.030 0.000 0.825 6 A HN 0.685 nan 8.150 nan 0.000 0.456 7 E N -0.815 119.411 120.200 0.044 0.000 2.107 7 E HA -0.131 4.219 4.350 0.000 0.000 0.191 7 E C 1.948 178.579 176.600 0.052 0.000 0.982 7 E CA 0.927 57.347 56.400 0.034 0.000 0.809 7 E CB -0.080 29.637 29.700 0.028 0.000 0.756 7 E HN 0.390 nan 8.360 nan 0.000 0.459 8 K N 1.020 121.479 120.400 0.099 0.000 2.103 8 K HA -0.084 4.236 4.320 0.000 0.000 0.204 8 K C 2.099 178.850 176.600 0.251 0.000 1.052 8 K CA 0.887 57.293 56.287 0.199 0.000 0.945 8 K CB -0.170 32.467 32.500 0.228 0.000 0.722 8 K HN 0.207 nan 8.250 nan 0.000 0.443 9 Q N 0.746 120.638 119.800 0.153 0.000 2.096 9 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 9 Q C 2.205 178.262 176.000 0.096 0.000 0.982 9 Q CA 1.737 57.616 55.803 0.126 0.000 0.850 9 Q CB -0.127 28.656 28.738 0.075 0.000 0.901 9 Q HN 0.252 nan 8.270 nan 0.000 0.422 10 K N 0.542 120.974 120.400 0.053 0.000 2.026 10 K HA -0.190 4.130 4.320 0.000 0.000 0.208 10 K C 2.083 178.668 176.600 -0.024 0.000 1.048 10 K CA 0.972 57.268 56.287 0.014 0.000 0.929 10 K CB -0.157 32.343 32.500 0.001 0.000 0.713 10 K HN 0.101 nan 8.250 nan 0.000 0.439 11 L N 0.600 121.782 121.223 -0.069 0.000 2.012 11 L HA -0.119 4.221 4.340 0.000 0.000 0.210 11 L C 1.833 178.527 176.870 -0.295 0.000 1.073 11 L CA 1.803 56.505 54.840 -0.230 0.000 0.748 11 L CB -0.470 41.367 42.059 -0.369 0.000 0.891 11 L HN 0.189 nan 8.230 nan 0.000 0.431 12 F N -0.944 119.005 119.950 -0.002 0.000 2.661 12 F HA 0.005 4.532 4.527 0.000 0.000 0.298 12 F C 2.217 178.015 175.800 -0.004 0.000 1.137 12 F CA 0.560 58.558 58.000 -0.003 0.000 1.454 12 F CB -0.157 38.844 39.000 0.002 0.000 1.103 12 F HN 0.212 nan 8.300 nan 0.000 0.577 13 Q N 0.020 119.883 119.800 0.105 0.000 2.319 13 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 13 Q C 0.409 176.420 176.000 0.017 0.000 0.896 13 Q CA -0.129 55.711 55.803 0.062 0.000 0.942 13 Q CB 0.218 28.989 28.738 0.055 0.000 1.083 13 Q HN 0.332 nan 8.270 nan 0.000 0.510 14 E N 1.914 122.105 120.200 -0.015 0.000 2.417 14 E HA -0.099 4.251 4.350 0.000 0.000 0.261 14 E C -0.697 175.890 176.600 -0.021 0.000 1.000 14 E CA -0.122 56.259 56.400 -0.032 0.000 0.919 14 E CB 0.483 30.143 29.700 -0.067 0.000 0.955 14 E HN -0.046 nan 8.360 nan 0.000 0.455 15 D N 3.769 124.159 120.400 -0.015 0.000 2.545 15 D HA -0.006 4.634 4.640 0.000 0.000 0.227 15 D C 0.044 176.333 176.300 -0.018 0.000 1.150 15 D CA -0.053 53.940 54.000 -0.011 0.000 1.046 15 D CB -0.271 40.525 40.800 -0.007 0.000 1.098 15 D HN 0.430 nan 8.370 nan 0.000 0.502 16 N N 1.495 120.181 118.700 -0.023 0.000 2.171 16 N HA 0.148 4.888 4.740 0.000 0.000 0.212 16 N C 1.386 176.880 175.510 -0.026 0.000 1.184 16 N CA 0.194 53.226 53.050 -0.029 0.000 0.888 16 N CB 0.506 38.968 38.487 -0.043 0.000 1.038 16 N HN 0.265 nan 8.380 nan 0.000 0.517 17 G N 0.243 109.032 108.800 -0.019 0.000 2.199 17 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 17 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 17 G C -0.324 174.561 174.900 -0.026 0.000 0.982 17 G CA 0.300 45.389 45.100 -0.017 0.000 0.632 17 G HN 0.315 nan 8.290 nan 0.000 0.529 18 L N 2.922 124.123 121.223 -0.037 0.000 2.367 18 L HA 0.356 4.696 4.340 0.000 0.000 0.275 18 L C -1.046 175.798 176.870 -0.043 0.000 1.129 18 L CA -1.788 53.013 54.840 -0.065 0.000 0.839 18 L CB 0.561 42.571 42.059 -0.082 0.000 1.133 18 L HN 0.044 nan 8.230 nan 0.000 0.453 19 P HA -0.051 nan 4.420 nan 0.000 0.269 19 P C 0.778 178.081 177.300 0.004 0.000 1.215 19 P CA -0.216 62.888 63.100 0.007 0.000 0.780 19 P CB 1.425 33.163 31.700 0.063 0.000 0.898 20 V N 2.274 122.250 119.914 0.103 0.000 2.469 20 V HA -0.247 3.873 4.120 0.000 0.000 0.251 20 V C 2.397 178.564 176.094 0.122 0.000 1.064 20 V CA 2.271 64.641 62.300 0.117 0.000 1.066 20 V CB -1.572 30.302 31.823 0.085 0.000 0.667 20 V HN 0.697 nan 8.190 nan 0.000 0.461 21 H N -0.863 118.220 119.070 0.023 0.000 2.521 21 H HA -0.002 4.554 4.556 0.000 0.000 0.286 21 H C 1.584 176.927 175.328 0.024 0.000 1.034 21 H CA 1.357 57.417 56.048 0.020 0.000 1.278 21 H CB -0.237 29.523 29.762 -0.002 0.000 1.386 21 H HN 0.502 nan 8.280 nan 0.000 0.567 22 L N -0.074 120.926 121.223 -0.373 0.000 2.858 22 L HA 0.192 4.532 4.340 0.000 0.000 0.251 22 L C 2.038 178.848 176.870 -0.101 0.000 1.149 22 L CA -0.027 54.647 54.840 -0.277 0.000 0.955 22 L CB 0.324 42.108 42.059 -0.457 0.000 1.289 22 L HN 0.035 nan 8.230 nan 0.000 0.542 23 K N 0.790 121.190 120.400 0.001 0.000 2.486 23 K HA 0.022 4.342 4.320 0.000 0.000 0.194 23 K C 1.788 178.336 176.600 -0.087 0.000 1.033 23 K CA 0.660 56.953 56.287 0.011 0.000 1.004 23 K CB 0.159 32.751 32.500 0.153 0.000 0.798 23 K HN 0.274 nan 8.250 nan 0.000 0.495 24 G N -0.288 108.550 108.800 0.062 0.000 2.712 24 G HA2 0.288 4.248 3.960 0.000 0.000 0.212 24 G HA3 0.288 4.248 3.960 0.000 0.000 0.212 24 G C 0.437 175.288 174.900 -0.082 0.000 1.142 24 G CA 0.327 45.392 45.100 -0.058 0.000 0.789 24 G HN 0.523 nan 8.290 nan 0.000 0.535 25 G N -1.593 107.173 108.800 -0.058 0.000 2.316 25 G HA2 0.371 4.331 3.960 0.000 0.000 0.349 25 G HA3 0.371 4.331 3.960 0.000 0.000 0.349 25 G C 0.773 175.659 174.900 -0.022 0.000 1.274 25 G CA 0.135 45.204 45.100 -0.051 0.000 1.018 25 G HN 0.890 nan 8.290 nan 0.000 0.486 26 A N -1.091 121.720 122.820 -0.015 0.000 2.066 26 A HA 0.247 4.567 4.320 0.000 0.000 0.218 26 A C 2.420 180.016 177.584 0.020 0.000 1.157 26 A CA 2.822 54.859 52.037 -0.000 0.000 0.670 26 A CB -0.839 18.159 19.000 -0.002 0.000 0.804 26 A HN 1.364 nan 8.150 nan 0.000 0.453 27 T N 0.497 115.065 114.554 0.023 0.000 2.833 27 T HA -0.124 4.226 4.350 0.000 0.000 0.269 27 T C 1.313 176.050 174.700 0.060 0.000 1.054 27 T CA 1.591 63.715 62.100 0.039 0.000 1.135 27 T CB -0.339 68.552 68.868 0.039 0.000 0.869 27 T HN 0.466 nan 8.240 nan 0.000 0.466 28 D N 1.110 121.545 120.400 0.058 0.000 2.144 28 D HA -0.016 4.624 4.640 0.000 0.000 0.200 28 D C 2.138 178.506 176.300 0.114 0.000 0.978 28 D CA 0.690 54.739 54.000 0.082 0.000 0.833 28 D CB -0.394 40.434 40.800 0.048 0.000 0.961 28 D HN 0.439 nan 8.370 nan 0.000 0.470 29 N N 0.265 119.012 118.700 0.079 0.000 2.244 29 N HA -0.059 4.681 4.740 0.000 0.000 0.183 29 N C 1.955 177.577 175.510 0.187 0.000 1.016 29 N CA 0.551 53.674 53.050 0.122 0.000 0.866 29 N CB 0.260 38.782 38.487 0.059 0.000 0.980 29 N HN 0.228 nan 8.380 nan 0.000 0.430 30 I N 0.674 121.313 120.570 0.116 0.000 2.235 30 I HA -0.193 3.977 4.170 0.000 0.000 0.241 30 I C 2.279 178.447 176.117 0.085 0.000 1.085 30 I CA 0.455 61.807 61.300 0.086 0.000 1.378 30 I CB -0.108 37.924 38.000 0.053 0.000 1.076 30 I HN 0.024 nan 8.210 nan 0.000 0.415 31 L N 0.351 121.632 121.223 0.096 0.000 2.042 31 L HA -0.285 4.055 4.340 0.000 0.000 0.210 31 L C 2.501 179.435 176.870 0.108 0.000 1.076 31 L CA 1.969 56.861 54.840 0.086 0.000 0.749 31 L CB -1.018 41.097 42.059 0.093 0.000 0.893 31 L HN 0.302 nan 8.230 nan 0.000 0.432 32 Y N 0.327 120.660 120.300 0.055 0.000 2.128 32 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 32 Y C 2.678 178.607 175.900 0.049 0.000 1.154 32 Y CA 2.074 60.216 58.100 0.070 0.000 1.149 32 Y CB -0.288 38.234 38.460 0.104 0.000 0.976 32 Y HN 0.130 nan 8.280 nan 0.000 0.505 33 R N -0.600 119.812 120.500 -0.146 0.000 2.115 33 R HA -0.086 4.254 4.340 0.000 0.000 0.230 33 R C 2.227 178.424 176.300 -0.171 0.000 1.111 33 R CA 1.312 57.278 56.100 -0.223 0.000 0.976 33 R CB -0.463 29.837 30.300 -0.001 0.000 0.870 33 R HN 0.282 nan 8.270 nan 0.000 0.445 34 V N 0.371 120.231 119.914 -0.089 0.000 2.287 34 V HA -0.285 3.835 4.120 0.000 0.000 0.248 34 V C 2.061 178.099 176.094 -0.094 0.000 1.053 34 V CA 2.341 64.601 62.300 -0.067 0.000 1.027 34 V CB -0.624 31.183 31.823 -0.026 0.000 0.646 34 V HN 0.403 nan 8.190 nan 0.000 0.447 35 T N -0.343 114.143 114.554 -0.113 0.000 2.674 35 T HA -0.241 4.109 4.350 0.000 0.000 0.265 35 T C 1.884 176.500 174.700 -0.141 0.000 1.039 35 T CA 2.141 64.183 62.100 -0.097 0.000 1.150 35 T CB -0.336 68.493 68.868 -0.065 0.000 0.864 35 T HN 0.310 nan 8.240 nan 0.000 0.427 36 M N 1.264 120.702 119.600 -0.271 0.000 2.175 36 M HA -0.033 4.447 4.480 0.000 0.000 0.264 36 M C 2.158 178.364 176.300 -0.156 0.000 1.063 36 M CA 1.521 56.666 55.300 -0.258 0.000 1.119 36 M CB -0.912 31.393 32.600 -0.492 0.000 1.377 36 M HN 0.108 nan 8.290 nan 0.000 0.415 37 T N 0.531 114.998 114.554 -0.145 0.000 2.812 37 T HA -0.032 4.318 4.350 0.000 0.000 0.264 37 T C 1.808 176.472 174.700 -0.059 0.000 1.042 37 T CA 1.424 63.473 62.100 -0.085 0.000 1.140 37 T CB -0.361 68.463 68.868 -0.072 0.000 0.870 37 T HN 0.360 nan 8.240 nan 0.000 0.445 38 L N 0.501 121.689 121.223 -0.060 0.000 2.043 38 L HA -0.172 4.168 4.340 0.000 0.000 0.212 38 L C 2.854 179.712 176.870 -0.020 0.000 1.075 38 L CA 1.075 55.893 54.840 -0.037 0.000 0.752 38 L CB -0.732 41.306 42.059 -0.034 0.000 0.891 38 L HN 0.396 nan 8.230 nan 0.000 0.432 39 C N -0.471 118.811 119.300 -0.029 0.000 2.476 39 C HA -0.092 4.368 4.460 0.000 0.000 0.278 39 C C 2.721 177.713 174.990 0.002 0.000 1.274 39 C CA 0.326 59.338 59.018 -0.011 0.000 1.713 39 C CB -0.677 27.050 27.740 -0.022 0.000 2.039 39 C HN 0.416 nan 8.230 nan 0.000 0.484 40 L N 0.855 122.072 121.223 -0.011 0.000 2.027 40 L HA 0.010 4.350 4.340 0.000 0.000 0.206 40 L C 2.869 179.751 176.870 0.021 0.000 1.074 40 L CA 1.760 56.603 54.840 0.005 0.000 0.745 40 L CB -1.404 40.651 42.059 -0.007 0.000 0.898 40 L HN 0.481 nan 8.230 nan 0.000 0.433 41 G N 0.135 108.940 108.800 0.009 0.000 2.491 41 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 41 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 41 G C 1.599 176.540 174.900 0.068 0.000 1.180 41 G CA 0.877 45.988 45.100 0.019 0.000 0.774 41 G HN 0.483 nan 8.290 nan 0.000 0.562 42 G N -0.000 108.840 108.800 0.066 0.000 2.442 42 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 42 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 42 G C 1.860 176.843 174.900 0.138 0.000 1.141 42 G CA 1.795 46.971 45.100 0.128 0.000 0.763 42 G HN 0.410 nan 8.290 nan 0.000 0.554 43 T N 1.350 115.955 114.554 0.085 0.000 2.788 43 T HA -0.030 4.320 4.350 0.000 0.000 0.268 43 T C 2.390 177.146 174.700 0.093 0.000 1.044 43 T CA 0.888 63.031 62.100 0.072 0.000 1.139 43 T CB -0.160 68.736 68.868 0.046 0.000 0.867 43 T HN 0.172 nan 8.240 nan 0.000 0.454 44 L N -0.490 120.798 121.223 0.108 0.000 2.156 44 L HA -0.002 4.338 4.340 0.000 0.000 0.208 44 L C 2.344 179.333 176.870 0.199 0.000 1.095 44 L CA 1.058 55.972 54.840 0.124 0.000 0.770 44 L CB -0.472 41.644 42.059 0.096 0.000 0.914 44 L HN 0.239 nan 8.230 nan 0.000 0.439 45 Y N 0.636 120.973 120.300 0.061 0.000 2.337 45 Y HA -0.197 4.353 4.550 0.000 0.000 0.293 45 Y C 2.832 178.818 175.900 0.143 0.000 1.123 45 Y CA 0.896 59.051 58.100 0.092 0.000 1.201 45 Y CB -0.306 38.171 38.460 0.028 0.000 1.011 45 Y HN 0.236 nan 8.280 nan 0.000 0.545 46 S N 0.048 115.748 115.700 0.001 0.000 2.383 46 S HA -0.226 4.244 4.470 0.000 0.000 0.229 46 S C 1.960 176.550 174.600 -0.016 0.000 1.030 46 S CA 1.653 59.812 58.200 -0.068 0.000 1.002 46 S CB -1.076 62.122 63.200 -0.004 0.000 0.829 46 S HN 0.519 nan 8.310 nan 0.000 0.467 47 L N -0.500 120.757 121.223 0.057 0.000 2.056 47 L HA -0.005 4.335 4.340 0.000 0.000 0.207 47 L C 2.654 179.586 176.870 0.103 0.000 1.078 47 L CA 1.767 56.653 54.840 0.077 0.000 0.749 47 L CB -0.745 41.371 42.059 0.095 0.000 0.901 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 Y N -0.069 120.240 120.300 0.016 0.000 2.200 48 Y HA -0.274 4.276 4.550 0.000 0.000 0.290 48 Y C 2.646 178.567 175.900 0.035 0.000 1.137 48 Y CA 1.377 59.508 58.100 0.052 0.000 1.163 48 Y CB -0.519 37.995 38.460 0.090 0.000 0.988 48 Y HN 0.125 nan 8.280 nan 0.000 0.518 49 C N 0.640 119.884 119.300 -0.092 0.000 2.413 49 C HA -0.209 4.251 4.460 0.000 0.000 0.276 49 C C 2.849 177.838 174.990 -0.002 0.000 1.248 49 C CA 1.290 60.220 59.018 -0.147 0.000 1.742 49 C CB -1.541 26.035 27.740 -0.274 0.000 2.017 49 C HN 0.718 nan 8.230 nan 0.000 0.481 50 L N 1.168 122.389 121.223 -0.002 0.000 2.017 50 L HA -0.052 4.288 4.340 0.000 0.000 0.208 50 L C 2.555 179.454 176.870 0.048 0.000 1.073 50 L CA 2.303 57.158 54.840 0.025 0.000 0.745 50 L CB -1.350 40.715 42.059 0.011 0.000 0.894 50 L HN 0.447 nan 8.230 nan 0.000 0.432 51 G N -0.718 108.110 108.800 0.047 0.000 2.469 51 G HA2 -0.368 3.592 3.960 0.000 0.000 0.220 51 G HA3 -0.368 3.592 3.960 0.000 0.000 0.220 51 G C 1.266 176.267 174.900 0.169 0.000 1.136 51 G CA 0.858 46.026 45.100 0.115 0.000 0.759 51 G HN 0.646 nan 8.290 nan 0.000 0.562 52 W N 1.406 122.625 121.300 -0.135 0.000 2.408 52 W HA 0.193 4.853 4.660 0.000 0.000 0.311 52 W C 2.700 179.325 176.519 0.177 0.000 1.190 52 W CA 1.934 59.249 57.345 -0.051 0.000 1.321 52 W CB -0.102 29.178 29.460 -0.300 0.000 1.143 52 W HN 0.194 nan 8.180 nan 0.000 0.501 53 A N -0.581 122.381 122.820 0.238 0.000 2.172 53 A HA -0.077 4.243 4.320 0.000 0.000 0.216 53 A C 1.859 179.388 177.584 -0.091 0.000 1.154 53 A CA 1.697 53.787 52.037 0.089 0.000 0.701 53 A CB -0.825 18.291 19.000 0.193 0.000 0.789 53 A HN 0.233 nan 8.150 nan 0.000 0.465 54 S N -1.129 114.502 115.700 -0.114 0.000 2.489 54 S HA 0.237 4.707 4.470 0.000 0.000 0.228 54 S C -0.053 174.174 174.600 -0.621 0.000 0.995 54 S CA 0.310 58.297 58.200 -0.355 0.000 0.934 54 S CB -0.201 62.734 63.200 -0.442 0.000 0.771 54 S HN 0.473 nan 8.310 nan 0.000 0.522 55 F N 1.546 121.314 119.950 -0.304 0.000 2.538 55 F HA 0.502 5.029 4.527 0.000 0.000 0.325 55 F C -2.416 172.995 175.800 -0.649 0.000 1.066 55 F CA -2.656 55.100 58.000 -0.407 0.000 0.946 55 F CB 0.964 39.729 39.000 -0.392 0.000 1.199 55 F HN -0.160 nan 8.300 nan 0.000 0.473 56 P HA 0.356 nan 4.420 nan 0.000 0.281 56 P C -1.296 175.596 177.300 -0.680 0.000 1.249 56 P CA -0.176 62.673 63.100 -0.418 0.000 0.810 56 P CB 1.131 32.706 31.700 -0.209 0.000 1.008 57 H N 0.000 118.965 119.070 -0.174 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 -0.109 0.000 1.023 57 H CB 0.000 29.677 29.762 -0.142 0.000 1.292 57 H HN 0.000 nan 8.280 nan 0.000 0.496