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 1v55_1_W DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 39.004 39.000 0.007 0.000 1.145 2 E N 0.620 120.911 120.200 0.151 0.000 2.277 2 E HA 0.270 4.620 4.350 0.000 0.000 0.266 2 E C -1.213 175.448 176.600 0.103 0.000 0.901 2 E CA -1.227 55.229 56.400 0.093 0.000 0.782 2 E CB 2.183 31.905 29.700 0.037 0.000 1.228 2 E HN 0.404 nan 8.360 nan 0.000 0.424 3 N N 2.297 121.041 118.700 0.073 0.000 2.399 3 N HA 0.004 4.744 4.740 0.000 0.000 0.259 3 N C -0.336 175.207 175.510 0.055 0.000 1.160 3 N CA 0.201 53.288 53.050 0.063 0.000 0.946 3 N CB 0.313 38.828 38.487 0.046 0.000 1.156 3 N HN 0.311 nan 8.380 nan 0.000 0.489 4 R N 3.233 123.771 120.500 0.063 0.000 2.633 4 R HA 0.148 4.488 4.340 0.000 0.000 0.348 4 R C 1.115 177.451 176.300 0.060 0.000 1.100 4 R CA -0.227 55.906 56.100 0.056 0.000 1.068 4 R CB -0.398 29.938 30.300 0.060 0.000 1.351 4 R HN 0.315 nan 8.270 nan 0.000 0.575 5 V N 0.957 120.904 119.914 0.056 0.000 2.343 5 V HA -0.241 3.879 4.120 0.000 0.000 0.247 5 V C 2.541 178.671 176.094 0.061 0.000 1.051 5 V CA 2.228 64.562 62.300 0.058 0.000 1.036 5 V CB -0.586 31.263 31.823 0.042 0.000 0.654 5 V HN 0.346 nan 8.190 nan 0.000 0.451 6 A N -0.050 122.798 122.820 0.047 0.000 1.917 6 A HA -0.288 4.032 4.320 0.000 0.000 0.219 6 A C 2.165 179.776 177.584 0.044 0.000 1.182 6 A CA 2.144 54.206 52.037 0.041 0.000 0.633 6 A CB -0.475 18.543 19.000 0.030 0.000 0.819 6 A HN 0.672 nan 8.150 nan 0.000 0.448 7 E N -0.357 119.869 120.200 0.044 0.000 2.051 7 E HA -0.171 4.179 4.350 0.000 0.000 0.192 7 E C 1.917 178.547 176.600 0.051 0.000 0.991 7 E CA 1.105 57.526 56.400 0.035 0.000 0.799 7 E CB -0.153 29.565 29.700 0.031 0.000 0.748 7 E HN 0.371 nan 8.360 nan 0.000 0.449 8 K N 1.014 121.473 120.400 0.098 0.000 2.148 8 K HA -0.123 4.197 4.320 0.000 0.000 0.204 8 K C 2.101 178.856 176.600 0.259 0.000 1.050 8 K CA 1.012 57.418 56.287 0.200 0.000 0.942 8 K CB -0.168 32.475 32.500 0.238 0.000 0.724 8 K HN 0.250 nan 8.250 nan 0.000 0.446 9 Q N 0.547 120.441 119.800 0.157 0.000 2.079 9 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 9 Q C 2.181 178.243 176.000 0.102 0.000 0.974 9 Q CA 1.431 57.316 55.803 0.137 0.000 0.840 9 Q CB -0.071 28.715 28.738 0.080 0.000 0.898 9 Q HN 0.237 nan 8.270 nan 0.000 0.430 10 K N 0.648 121.081 120.400 0.054 0.000 2.026 10 K HA -0.192 4.128 4.320 0.000 0.000 0.208 10 K C 2.062 178.646 176.600 -0.028 0.000 1.048 10 K CA 0.993 57.288 56.287 0.013 0.000 0.929 10 K CB -0.162 32.338 32.500 0.000 0.000 0.713 10 K HN 0.096 nan 8.250 nan 0.000 0.439 11 L N 0.515 121.692 121.223 -0.077 0.000 2.012 11 L HA -0.104 4.236 4.340 0.000 0.000 0.210 11 L C 1.661 178.313 176.870 -0.363 0.000 1.073 11 L CA 1.793 56.482 54.840 -0.252 0.000 0.748 11 L CB -0.476 41.358 42.059 -0.375 0.000 0.891 11 L HN 0.189 nan 8.230 nan 0.000 0.431 12 F N -0.957 118.992 119.950 -0.002 0.000 2.811 12 F HA 0.066 4.593 4.527 0.000 0.000 0.301 12 F C 2.069 177.867 175.800 -0.004 0.000 1.151 12 F CA 0.389 58.387 58.000 -0.003 0.000 1.412 12 F CB -0.087 38.914 39.000 0.001 0.000 1.113 12 F HN 0.236 nan 8.300 nan 0.000 0.579 13 Q N -0.237 119.620 119.800 0.095 0.000 2.217 13 Q HA 0.035 4.375 4.340 0.000 0.000 0.217 13 Q C 0.301 176.313 176.000 0.020 0.000 0.844 13 Q CA -0.166 55.675 55.803 0.063 0.000 0.957 13 Q CB 0.464 29.237 28.738 0.058 0.000 1.127 13 Q HN 0.314 nan 8.270 nan 0.000 0.503 14 E N 2.094 122.287 120.200 -0.012 0.000 2.415 14 E HA -0.099 4.251 4.350 0.000 0.000 0.260 14 E C -0.614 175.974 176.600 -0.020 0.000 1.016 14 E CA -0.133 56.249 56.400 -0.030 0.000 0.924 14 E CB 0.442 30.101 29.700 -0.067 0.000 0.961 14 E HN -0.053 nan 8.360 nan 0.000 0.459 15 D N 4.043 124.435 120.400 -0.014 0.000 2.541 15 D HA -0.023 4.617 4.640 0.000 0.000 0.231 15 D C -0.144 176.147 176.300 -0.016 0.000 1.163 15 D CA -0.026 53.968 54.000 -0.010 0.000 1.077 15 D CB -0.328 40.469 40.800 -0.005 0.000 1.110 15 D HN 0.470 nan 8.370 nan 0.000 0.499 16 N N 1.297 119.984 118.700 -0.021 0.000 2.197 16 N HA 0.145 4.885 4.740 0.000 0.000 0.228 16 N C 1.359 176.854 175.510 -0.024 0.000 1.212 16 N CA 0.057 53.092 53.050 -0.026 0.000 0.883 16 N CB 0.350 38.814 38.487 -0.039 0.000 1.107 16 N HN 0.212 nan 8.380 nan 0.000 0.519 17 G N 0.367 109.157 108.800 -0.016 0.000 2.186 17 G HA2 -0.313 3.647 3.960 0.000 0.000 0.266 17 G HA3 -0.313 3.647 3.960 0.000 0.000 0.266 17 G C -0.246 174.642 174.900 -0.021 0.000 0.982 17 G CA 0.584 45.676 45.100 -0.014 0.000 0.670 17 G HN 0.398 nan 8.290 nan 0.000 0.533 18 L N 2.268 123.472 121.223 -0.031 0.000 2.380 18 L HA 0.337 4.677 4.340 0.000 0.000 0.273 18 L C -0.999 175.846 176.870 -0.042 0.000 1.138 18 L CA -1.772 53.036 54.840 -0.054 0.000 0.832 18 L CB 0.717 42.736 42.059 -0.068 0.000 1.124 18 L HN 0.029 nan 8.230 nan 0.000 0.454 19 P HA -0.037 nan 4.420 nan 0.000 0.271 19 P C 0.805 178.092 177.300 -0.021 0.000 1.218 19 P CA -0.217 62.869 63.100 -0.023 0.000 0.780 19 P CB 1.486 33.187 31.700 0.002 0.000 0.901 20 V N 2.897 122.858 119.914 0.079 0.000 2.439 20 V HA -0.269 3.851 4.120 0.000 0.000 0.253 20 V C 2.328 178.492 176.094 0.116 0.000 1.074 20 V CA 2.467 64.833 62.300 0.110 0.000 1.076 20 V CB -1.526 30.344 31.823 0.079 0.000 0.664 20 V HN 0.734 nan 8.190 nan 0.000 0.461 21 H N -1.099 117.983 119.070 0.019 0.000 2.559 21 H HA 0.044 4.600 4.556 0.000 0.000 0.273 21 H C 1.430 176.774 175.328 0.027 0.000 1.000 21 H CA 1.255 57.312 56.048 0.015 0.000 1.195 21 H CB -0.158 29.593 29.762 -0.019 0.000 1.368 21 H HN 0.527 nan 8.280 nan 0.000 0.592 22 L N -0.255 120.785 121.223 -0.305 0.000 3.086 22 L HA 0.193 4.533 4.340 0.000 0.000 0.274 22 L C 2.033 178.856 176.870 -0.078 0.000 1.184 22 L CA -0.083 54.620 54.840 -0.229 0.000 1.002 22 L CB 0.410 42.228 42.059 -0.402 0.000 1.383 22 L HN -0.019 nan 8.230 nan 0.000 0.582 23 K N 1.116 121.523 120.400 0.012 0.000 2.515 23 K HA -0.024 4.296 4.320 0.000 0.000 0.196 23 K C 1.822 178.380 176.600 -0.071 0.000 1.038 23 K CA 0.948 57.248 56.287 0.023 0.000 0.967 23 K CB 0.077 32.665 32.500 0.146 0.000 0.780 23 K HN 0.330 nan 8.250 nan 0.000 0.483 24 G N -0.244 108.612 108.800 0.094 0.000 2.511 24 G HA2 0.235 4.196 3.960 0.000 0.000 0.217 24 G HA3 0.235 4.196 3.960 0.000 0.000 0.217 24 G C 0.501 175.366 174.900 -0.058 0.000 1.133 24 G CA 0.415 45.524 45.100 0.015 0.000 0.792 24 G HN 0.550 nan 8.290 nan 0.000 0.539 25 G N -1.602 107.177 108.800 -0.035 0.000 2.302 25 G HA2 0.395 4.355 3.960 0.000 0.000 0.276 25 G HA3 0.395 4.355 3.960 0.000 0.000 0.276 25 G C 0.841 175.736 174.900 -0.009 0.000 1.316 25 G CA 0.294 45.372 45.100 -0.037 0.000 0.988 25 G HN 0.883 nan 8.290 nan 0.000 0.479 26 A N -1.046 121.772 122.820 -0.004 0.000 1.972 26 A HA 0.143 4.463 4.320 0.000 0.000 0.219 26 A C 2.470 180.071 177.584 0.029 0.000 1.169 26 A CA 3.144 55.187 52.037 0.010 0.000 0.635 26 A CB -1.004 18.000 19.000 0.006 0.000 0.810 26 A HN 1.298 nan 8.150 nan 0.000 0.446 27 T N 0.337 114.911 114.554 0.033 0.000 2.788 27 T HA -0.118 4.232 4.350 0.000 0.000 0.268 27 T C 1.436 176.178 174.700 0.069 0.000 1.044 27 T CA 1.532 63.661 62.100 0.048 0.000 1.139 27 T CB -0.408 68.489 68.868 0.048 0.000 0.867 27 T HN 0.504 nan 8.240 nan 0.000 0.454 28 D N 1.277 121.720 120.400 0.073 0.000 2.149 28 D HA -0.073 4.567 4.640 0.000 0.000 0.198 28 D C 2.155 178.535 176.300 0.133 0.000 0.990 28 D CA 0.774 54.833 54.000 0.098 0.000 0.839 28 D CB -0.461 40.381 40.800 0.070 0.000 0.948 28 D HN 0.387 nan 8.370 nan 0.000 0.460 29 N N 0.516 119.276 118.700 0.100 0.000 2.084 29 N HA -0.100 4.640 4.740 0.000 0.000 0.190 29 N C 2.150 177.765 175.510 0.176 0.000 1.030 29 N CA 0.739 53.877 53.050 0.146 0.000 0.849 29 N CB -0.065 38.472 38.487 0.083 0.000 1.012 29 N HN 0.246 nan 8.380 nan 0.000 0.423 30 I N 0.905 121.538 120.570 0.105 0.000 2.142 30 I HA -0.249 3.921 4.170 0.000 0.000 0.240 30 I C 2.388 178.547 176.117 0.069 0.000 1.078 30 I CA 0.738 62.081 61.300 0.072 0.000 1.343 30 I CB -0.241 37.787 38.000 0.048 0.000 1.046 30 I HN 0.057 nan 8.210 nan 0.000 0.405 31 L N 0.225 121.502 121.223 0.090 0.000 2.046 31 L HA -0.267 4.073 4.340 0.000 0.000 0.208 31 L C 2.517 179.446 176.870 0.097 0.000 1.077 31 L CA 1.865 56.754 54.840 0.082 0.000 0.747 31 L CB -0.916 41.199 42.059 0.093 0.000 0.896 31 L HN 0.295 nan 8.230 nan 0.000 0.432 32 Y N 0.274 120.611 120.300 0.062 0.000 2.145 32 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 32 Y C 2.655 178.588 175.900 0.054 0.000 1.145 32 Y CA 1.891 60.037 58.100 0.077 0.000 1.148 32 Y CB -0.341 38.194 38.460 0.126 0.000 0.981 32 Y HN 0.097 nan 8.280 nan 0.000 0.507 33 R N -0.449 119.888 120.500 -0.272 0.000 2.096 33 R HA -0.117 4.223 4.340 0.000 0.000 0.235 33 R C 2.225 178.392 176.300 -0.221 0.000 1.127 33 R CA 1.513 57.417 56.100 -0.327 0.000 0.968 33 R CB -0.518 29.737 30.300 -0.075 0.000 0.861 33 R HN 0.302 nan 8.270 nan 0.000 0.440 34 V N 0.261 120.104 119.914 -0.118 0.000 2.307 34 V HA -0.245 3.875 4.120 0.000 0.000 0.245 34 V C 2.087 178.125 176.094 -0.094 0.000 1.045 34 V CA 2.229 64.483 62.300 -0.077 0.000 1.024 34 V CB -0.548 31.256 31.823 -0.031 0.000 0.651 34 V HN 0.404 nan 8.190 nan 0.000 0.449 35 T N -0.155 114.338 114.554 -0.101 0.000 2.652 35 T HA -0.284 4.066 4.350 0.000 0.000 0.267 35 T C 1.904 176.530 174.700 -0.123 0.000 1.039 35 T CA 2.239 64.290 62.100 -0.082 0.000 1.153 35 T CB -0.360 68.487 68.868 -0.036 0.000 0.863 35 T HN 0.289 nan 8.240 nan 0.000 0.428 36 M N 1.238 120.684 119.600 -0.256 0.000 2.159 36 M HA -0.055 4.425 4.480 0.000 0.000 0.263 36 M C 2.246 178.459 176.300 -0.144 0.000 1.063 36 M CA 1.546 56.703 55.300 -0.238 0.000 1.110 36 M CB -1.072 31.246 32.600 -0.470 0.000 1.374 36 M HN 0.124 nan 8.290 nan 0.000 0.411 37 T N 0.600 115.066 114.554 -0.147 0.000 2.708 37 T HA -0.092 4.258 4.350 0.000 0.000 0.266 37 T C 1.806 176.477 174.700 -0.049 0.000 1.037 37 T CA 1.584 63.634 62.100 -0.084 0.000 1.146 37 T CB -0.353 68.469 68.868 -0.077 0.000 0.865 37 T HN 0.369 nan 8.240 nan 0.000 0.435 38 L N 0.361 121.555 121.223 -0.047 0.000 2.083 38 L HA -0.123 4.217 4.340 0.000 0.000 0.209 38 L C 2.881 179.749 176.870 -0.003 0.000 1.083 38 L CA 0.953 55.781 54.840 -0.019 0.000 0.752 38 L CB -0.666 41.383 42.059 -0.017 0.000 0.899 38 L HN 0.408 nan 8.230 nan 0.000 0.433 39 C N -0.257 119.034 119.300 -0.015 0.000 2.453 39 C HA -0.125 4.335 4.460 0.000 0.000 0.277 39 C C 2.736 177.733 174.990 0.012 0.000 1.262 39 C CA 0.399 59.417 59.018 0.000 0.000 1.718 39 C CB -0.745 26.990 27.740 -0.008 0.000 2.031 39 C HN 0.419 nan 8.230 nan 0.000 0.480 40 L N 0.860 122.083 121.223 0.000 0.000 2.056 40 L HA -0.011 4.329 4.340 0.000 0.000 0.207 40 L C 2.840 179.728 176.870 0.029 0.000 1.078 40 L CA 1.776 56.624 54.840 0.013 0.000 0.749 40 L CB -1.237 40.822 42.059 0.000 0.000 0.901 40 L HN 0.508 nan 8.230 nan 0.000 0.433 41 G N -0.238 108.575 108.800 0.022 0.000 2.402 41 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 41 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 41 G C 1.600 176.556 174.900 0.093 0.000 1.162 41 G CA 0.704 45.826 45.100 0.037 0.000 0.777 41 G HN 0.474 nan 8.290 nan 0.000 0.539 42 G N 0.107 108.963 108.800 0.093 0.000 2.422 42 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 42 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 42 G C 1.824 176.804 174.900 0.134 0.000 1.146 42 G CA 1.717 46.907 45.100 0.151 0.000 0.769 42 G HN 0.387 nan 8.290 nan 0.000 0.547 43 T N 1.221 115.825 114.554 0.084 0.000 2.777 43 T HA 0.011 4.361 4.350 0.000 0.000 0.266 43 T C 2.409 177.163 174.700 0.089 0.000 1.040 43 T CA 0.678 62.817 62.100 0.064 0.000 1.141 43 T CB -0.169 68.725 68.868 0.045 0.000 0.868 43 T HN 0.135 nan 8.240 nan 0.000 0.444 44 L N -0.141 121.146 121.223 0.108 0.000 2.012 44 L HA -0.132 4.208 4.340 0.000 0.000 0.210 44 L C 2.452 179.451 176.870 0.215 0.000 1.073 44 L CA 1.576 56.494 54.840 0.129 0.000 0.748 44 L CB -0.570 41.550 42.059 0.102 0.000 0.891 44 L HN 0.262 nan 8.230 nan 0.000 0.431 45 Y N 1.090 121.438 120.300 0.079 0.000 2.207 45 Y HA -0.302 4.248 4.550 0.000 0.000 0.287 45 Y C 2.924 178.915 175.900 0.152 0.000 1.156 45 Y CA 1.312 59.488 58.100 0.126 0.000 1.182 45 Y CB -0.645 37.860 38.460 0.074 0.000 0.979 45 Y HN 0.322 nan 8.280 nan 0.000 0.521 46 S N -0.395 115.291 115.700 -0.023 0.000 2.383 46 S HA -0.177 4.293 4.470 0.000 0.000 0.227 46 S C 2.130 176.708 174.600 -0.037 0.000 1.026 46 S CA 1.359 59.479 58.200 -0.133 0.000 0.981 46 S CB -1.035 62.123 63.200 -0.071 0.000 0.818 46 S HN 0.495 nan 8.310 nan 0.000 0.472 47 L N -0.256 121.001 121.223 0.057 0.000 2.046 47 L HA -0.055 4.285 4.340 0.000 0.000 0.208 47 L C 2.684 179.637 176.870 0.138 0.000 1.077 47 L CA 1.816 56.708 54.840 0.086 0.000 0.747 47 L CB -0.728 41.394 42.059 0.106 0.000 0.896 47 L HN 0.359 nan 8.230 nan 0.000 0.432 48 Y N 0.160 120.506 120.300 0.076 0.000 2.145 48 Y HA -0.300 4.250 4.550 0.000 0.000 0.286 48 Y C 2.615 178.593 175.900 0.130 0.000 1.145 48 Y CA 1.349 59.525 58.100 0.128 0.000 1.148 48 Y CB -0.767 37.806 38.460 0.188 0.000 0.981 48 Y HN 0.138 nan 8.280 nan 0.000 0.507 49 C N 0.648 119.825 119.300 -0.206 0.000 2.425 49 C HA -0.169 4.291 4.460 0.000 0.000 0.277 49 C C 2.905 177.857 174.990 -0.063 0.000 1.280 49 C CA 1.097 59.950 59.018 -0.275 0.000 1.744 49 C CB -1.568 25.974 27.740 -0.330 0.000 1.989 49 C HN 0.721 nan 8.230 nan 0.000 0.491 50 L N 1.322 122.524 121.223 -0.034 0.000 2.046 50 L HA -0.056 4.284 4.340 0.000 0.000 0.208 50 L C 2.476 179.369 176.870 0.039 0.000 1.077 50 L CA 2.384 57.229 54.840 0.007 0.000 0.747 50 L CB -1.339 40.720 42.059 0.001 0.000 0.896 50 L HN 0.437 nan 8.230 nan 0.000 0.432 51 G N -0.774 108.064 108.800 0.064 0.000 2.418 51 G HA2 -0.362 3.598 3.960 0.000 0.000 0.217 51 G HA3 -0.362 3.598 3.960 0.000 0.000 0.217 51 G C 1.299 176.314 174.900 0.192 0.000 1.158 51 G CA 0.729 45.911 45.100 0.137 0.000 0.771 51 G HN 0.653 nan 8.290 nan 0.000 0.545 52 W N 1.542 122.784 121.300 -0.097 0.000 2.379 52 W HA 0.139 4.799 4.660 0.000 0.000 0.307 52 W C 2.667 179.262 176.519 0.127 0.000 1.200 52 W CA 1.995 59.325 57.345 -0.025 0.000 1.297 52 W CB -0.002 29.292 29.460 -0.276 0.000 1.140 52 W HN 0.205 nan 8.180 nan 0.000 0.507 53 A N -0.561 122.434 122.820 0.291 0.000 2.119 53 A HA -0.076 4.244 4.320 0.000 0.000 0.217 53 A C 1.892 179.438 177.584 -0.064 0.000 1.153 53 A CA 1.620 53.734 52.037 0.130 0.000 0.692 53 A CB -0.899 18.230 19.000 0.216 0.000 0.799 53 A HN 0.230 nan 8.150 nan 0.000 0.458 54 S N -0.912 114.724 115.700 -0.106 0.000 2.447 54 S HA 0.104 4.574 4.470 0.000 0.000 0.233 54 S C 0.047 174.306 174.600 -0.569 0.000 1.006 54 S CA 0.576 58.577 58.200 -0.330 0.000 0.957 54 S CB -0.272 62.679 63.200 -0.415 0.000 0.773 54 S HN 0.477 nan 8.310 nan 0.000 0.507 55 F N 1.684 121.493 119.950 -0.234 0.000 2.492 55 F HA 0.458 4.985 4.527 0.000 0.000 0.327 55 F C -2.207 173.307 175.800 -0.476 0.000 1.079 55 F CA -2.633 55.172 58.000 -0.325 0.000 0.967 55 F CB 0.872 39.660 39.000 -0.353 0.000 1.169 55 F HN -0.140 nan 8.300 nan 0.000 0.472 56 P HA 0.179 nan 4.420 nan 0.000 0.278 56 P C -0.890 176.113 177.300 -0.494 0.000 1.238 56 P CA -0.198 62.754 63.100 -0.247 0.000 0.794 56 P CB 0.979 32.607 31.700 -0.120 0.000 0.955 57 H N 0.576 119.553 119.070 -0.155 0.000 2.467 57 H HA 0.195 4.751 4.556 0.000 0.000 0.275 57 H C 0.336 175.635 175.328 -0.048 0.000 1.131 57 H CA -0.498 55.480 56.048 -0.117 0.000 0.989 57 H CB 0.077 29.758 29.762 -0.136 0.000 1.696 57 H HN 0.269 nan 8.280 nan 0.000 0.574 58 K N 0.000 120.394 120.400 -0.010 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.288 56.287 0.002 0.000 0.838 58 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543