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 2eij_1_J 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 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.606 120.910 120.200 0.174 0.000 2.244 2 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 2 E C -1.154 175.512 176.600 0.109 0.000 0.914 2 E CA -1.216 55.247 56.400 0.105 0.000 0.794 2 E CB 2.037 31.767 29.700 0.049 0.000 1.210 2 E HN 0.408 nan 8.360 nan 0.000 0.414 3 N N 2.308 121.054 118.700 0.077 0.000 2.399 3 N HA 0.008 4.748 4.740 -0.000 0.000 0.259 3 N C -0.308 175.236 175.510 0.056 0.000 1.160 3 N CA 0.233 53.322 53.050 0.065 0.000 0.946 3 N CB 0.322 38.837 38.487 0.046 0.000 1.156 3 N HN 0.335 nan 8.380 nan 0.000 0.489 4 R N 3.153 123.692 120.500 0.065 0.000 2.586 4 R HA 0.139 4.479 4.340 -0.000 0.000 0.336 4 R C 1.121 177.457 176.300 0.060 0.000 1.060 4 R CA -0.207 55.927 56.100 0.057 0.000 1.079 4 R CB -0.134 30.202 30.300 0.059 0.000 1.317 4 R HN 0.335 nan 8.270 nan 0.000 0.568 5 V N 1.020 120.968 119.914 0.056 0.000 2.343 5 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 5 V C 2.508 178.638 176.094 0.060 0.000 1.051 5 V CA 2.283 64.617 62.300 0.057 0.000 1.036 5 V CB -0.515 31.333 31.823 0.041 0.000 0.654 5 V HN 0.350 nan 8.190 nan 0.000 0.451 6 A N -0.521 122.327 122.820 0.047 0.000 1.978 6 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 6 A C 2.165 179.776 177.584 0.045 0.000 1.170 6 A CA 1.984 54.047 52.037 0.042 0.000 0.636 6 A CB -0.435 18.584 19.000 0.031 0.000 0.810 6 A HN 0.651 nan 8.150 nan 0.000 0.448 7 E N -0.454 119.773 120.200 0.045 0.000 2.047 7 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 7 E C 1.898 178.532 176.600 0.056 0.000 0.987 7 E CA 1.049 57.472 56.400 0.038 0.000 0.799 7 E CB -0.086 29.634 29.700 0.034 0.000 0.752 7 E HN 0.277 nan 8.360 nan 0.000 0.449 8 K N 0.921 121.383 120.400 0.104 0.000 2.148 8 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 8 K C 2.050 178.809 176.600 0.266 0.000 1.050 8 K CA 1.098 57.511 56.287 0.209 0.000 0.942 8 K CB -0.213 32.426 32.500 0.232 0.000 0.724 8 K HN 0.232 nan 8.250 nan 0.000 0.446 9 Q N 0.292 120.187 119.800 0.158 0.000 2.119 9 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 9 Q C 2.142 178.203 176.000 0.102 0.000 0.972 9 Q CA 1.230 57.116 55.803 0.139 0.000 0.847 9 Q CB -0.025 28.761 28.738 0.080 0.000 0.903 9 Q HN 0.220 nan 8.270 nan 0.000 0.433 10 K N 0.672 121.106 120.400 0.055 0.000 2.025 10 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 10 K C 2.083 178.664 176.600 -0.031 0.000 1.049 10 K CA 0.818 57.112 56.287 0.013 0.000 0.933 10 K CB -0.088 32.413 32.500 0.000 0.000 0.714 10 K HN 0.108 nan 8.250 nan 0.000 0.438 11 L N 0.691 121.866 121.223 -0.081 0.000 2.042 11 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 11 L C 1.679 178.313 176.870 -0.394 0.000 1.076 11 L CA 1.783 56.464 54.840 -0.264 0.000 0.749 11 L CB -0.509 41.319 42.059 -0.386 0.000 0.893 11 L HN 0.131 nan 8.230 nan 0.000 0.432 12 F N -0.929 119.019 119.950 -0.004 0.000 2.780 12 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 12 F C 2.100 177.897 175.800 -0.007 0.000 1.146 12 F CA 0.426 58.422 58.000 -0.006 0.000 1.428 12 F CB -0.132 38.867 39.000 -0.002 0.000 1.115 12 F HN 0.232 nan 8.300 nan 0.000 0.583 13 Q N -0.177 119.674 119.800 0.084 0.000 2.247 13 Q HA 0.029 4.369 4.340 -0.000 0.000 0.211 13 Q C 0.357 176.364 176.000 0.011 0.000 0.861 13 Q CA -0.170 55.667 55.803 0.056 0.000 0.949 13 Q CB 0.420 29.190 28.738 0.053 0.000 1.115 13 Q HN 0.326 nan 8.270 nan 0.000 0.507 14 E N 2.032 122.217 120.200 -0.025 0.000 2.480 14 E HA -0.113 4.237 4.350 -0.000 0.000 0.258 14 E C -0.564 176.019 176.600 -0.029 0.000 0.984 14 E CA -0.105 56.271 56.400 -0.041 0.000 0.930 14 E CB 0.446 30.098 29.700 -0.080 0.000 0.936 14 E HN -0.051 nan 8.360 nan 0.000 0.466 15 D N 3.947 124.335 120.400 -0.020 0.000 2.597 15 D HA -0.021 4.619 4.640 -0.000 0.000 0.228 15 D C -0.106 176.181 176.300 -0.022 0.000 1.120 15 D CA 0.029 54.020 54.000 -0.015 0.000 1.083 15 D CB -0.413 40.381 40.800 -0.010 0.000 1.116 15 D HN 0.449 nan 8.370 nan 0.000 0.487 16 N N 0.445 119.128 118.700 -0.028 0.000 2.177 16 N HA 0.136 4.876 4.740 -0.000 0.000 0.218 16 N C 1.397 176.889 175.510 -0.031 0.000 1.182 16 N CA 0.122 53.151 53.050 -0.034 0.000 0.882 16 N CB 0.407 38.865 38.487 -0.048 0.000 1.052 16 N HN 0.165 nan 8.380 nan 0.000 0.519 17 G N 0.298 109.084 108.800 -0.023 0.000 2.175 17 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 17 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 17 G C -0.290 174.591 174.900 -0.031 0.000 0.979 17 G CA 0.482 45.569 45.100 -0.020 0.000 0.663 17 G HN 0.370 nan 8.290 nan 0.000 0.533 18 L N 2.293 123.490 121.223 -0.043 0.000 2.380 18 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 18 L C -1.022 175.808 176.870 -0.067 0.000 1.138 18 L CA -1.846 52.951 54.840 -0.072 0.000 0.832 18 L CB 0.708 42.716 42.059 -0.084 0.000 1.124 18 L HN 0.024 nan 8.230 nan 0.000 0.454 19 P HA -0.023 nan 4.420 nan 0.000 0.274 19 P C 0.835 178.080 177.300 -0.092 0.000 1.231 19 P CA -0.282 62.771 63.100 -0.077 0.000 0.790 19 P CB 1.581 33.240 31.700 -0.068 0.000 0.951 20 V N 2.664 122.605 119.914 0.045 0.000 2.439 20 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 20 V C 2.336 178.484 176.094 0.090 0.000 1.074 20 V CA 2.496 64.851 62.300 0.092 0.000 1.076 20 V CB -1.531 30.339 31.823 0.080 0.000 0.664 20 V HN 0.722 nan 8.190 nan 0.000 0.461 21 H N -1.334 117.750 119.070 0.024 0.000 2.559 21 H HA 0.054 4.610 4.556 -0.000 0.000 0.273 21 H C 1.518 176.862 175.328 0.028 0.000 1.000 21 H CA 1.168 57.228 56.048 0.020 0.000 1.195 21 H CB -0.129 29.627 29.762 -0.010 0.000 1.368 21 H HN 0.512 nan 8.280 nan 0.000 0.592 22 L N -0.280 120.755 121.223 -0.313 0.000 3.039 22 L HA 0.170 4.510 4.340 -0.000 0.000 0.269 22 L C 2.056 178.878 176.870 -0.080 0.000 1.169 22 L CA -0.058 54.651 54.840 -0.218 0.000 0.986 22 L CB 0.367 42.200 42.059 -0.377 0.000 1.377 22 L HN -0.002 nan 8.230 nan 0.000 0.575 23 K N 1.083 121.481 120.400 -0.004 0.000 2.442 23 K HA -0.054 4.266 4.320 -0.000 0.000 0.198 23 K C 1.792 178.344 176.600 -0.081 0.000 1.044 23 K CA 1.050 57.345 56.287 0.012 0.000 0.948 23 K CB 0.038 32.626 32.500 0.147 0.000 0.762 23 K HN 0.318 nan 8.250 nan 0.000 0.472 24 G N -0.486 108.374 108.800 0.100 0.000 2.623 24 G HA2 0.277 4.237 3.960 -0.000 0.000 0.214 24 G HA3 0.277 4.237 3.960 -0.000 0.000 0.214 24 G C 0.480 175.357 174.900 -0.038 0.000 1.138 24 G CA 0.339 45.465 45.100 0.045 0.000 0.794 24 G HN 0.558 nan 8.290 nan 0.000 0.535 25 G N -1.497 107.286 108.800 -0.030 0.000 2.298 25 G HA2 0.365 4.325 3.960 -0.000 0.000 0.309 25 G HA3 0.365 4.325 3.960 -0.000 0.000 0.309 25 G C 0.920 175.818 174.900 -0.003 0.000 1.279 25 G CA 0.328 45.409 45.100 -0.032 0.000 1.042 25 G HN 0.948 nan 8.290 nan 0.000 0.480 26 A N -1.100 121.719 122.820 -0.001 0.000 1.948 26 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 26 A C 2.529 180.132 177.584 0.032 0.000 1.177 26 A CA 3.422 55.467 52.037 0.013 0.000 0.636 26 A CB -1.177 17.827 19.000 0.008 0.000 0.815 26 A HN 1.522 nan 8.150 nan 0.000 0.449 27 T N 0.101 114.676 114.554 0.036 0.000 2.788 27 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 27 T C 1.445 176.188 174.700 0.072 0.000 1.044 27 T CA 1.480 63.610 62.100 0.050 0.000 1.139 27 T CB -0.430 68.467 68.868 0.048 0.000 0.867 27 T HN 0.491 nan 8.240 nan 0.000 0.454 28 D N 1.298 121.744 120.400 0.077 0.000 2.123 28 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 28 D C 2.176 178.560 176.300 0.140 0.000 0.992 28 D CA 0.840 54.902 54.000 0.104 0.000 0.833 28 D CB -0.442 40.404 40.800 0.077 0.000 0.954 28 D HN 0.422 nan 8.370 nan 0.000 0.455 29 N N 0.363 119.127 118.700 0.107 0.000 2.120 29 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 29 N C 2.125 177.741 175.510 0.178 0.000 1.024 29 N CA 0.685 53.826 53.050 0.151 0.000 0.852 29 N CB 0.002 38.539 38.487 0.085 0.000 1.003 29 N HN 0.243 nan 8.380 nan 0.000 0.424 30 I N 0.938 121.572 120.570 0.108 0.000 2.179 30 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 30 I C 2.356 178.516 176.117 0.071 0.000 1.088 30 I CA 0.741 62.086 61.300 0.075 0.000 1.357 30 I CB -0.189 37.840 38.000 0.049 0.000 1.051 30 I HN 0.067 nan 8.210 nan 0.000 0.409 31 L N 0.264 121.541 121.223 0.091 0.000 2.046 31 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 31 L C 2.482 179.407 176.870 0.092 0.000 1.077 31 L CA 1.873 56.761 54.840 0.081 0.000 0.747 31 L CB -1.020 41.094 42.059 0.092 0.000 0.896 31 L HN 0.282 nan 8.230 nan 0.000 0.432 32 Y N 0.355 120.689 120.300 0.056 0.000 2.145 32 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 32 Y C 2.643 178.571 175.900 0.046 0.000 1.145 32 Y CA 1.880 60.020 58.100 0.066 0.000 1.148 32 Y CB -0.289 38.237 38.460 0.110 0.000 0.981 32 Y HN 0.111 nan 8.280 nan 0.000 0.507 33 R N -0.517 119.851 120.500 -0.221 0.000 2.120 33 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 33 R C 2.235 178.416 176.300 -0.198 0.000 1.123 33 R CA 1.416 57.354 56.100 -0.271 0.000 0.975 33 R CB -0.540 29.734 30.300 -0.043 0.000 0.866 33 R HN 0.288 nan 8.270 nan 0.000 0.446 34 V N 0.386 120.234 119.914 -0.110 0.000 2.307 34 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 34 V C 2.075 178.110 176.094 -0.098 0.000 1.045 34 V CA 2.244 64.499 62.300 -0.076 0.000 1.024 34 V CB -0.512 31.292 31.823 -0.033 0.000 0.651 34 V HN 0.406 nan 8.190 nan 0.000 0.449 35 T N -0.171 114.316 114.554 -0.111 0.000 2.652 35 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 35 T C 1.888 176.504 174.700 -0.139 0.000 1.039 35 T CA 2.229 64.271 62.100 -0.097 0.000 1.153 35 T CB -0.364 68.466 68.868 -0.063 0.000 0.863 35 T HN 0.291 nan 8.240 nan 0.000 0.428 36 M N 1.265 120.701 119.600 -0.273 0.000 2.213 36 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 36 M C 2.163 178.369 176.300 -0.157 0.000 1.062 36 M CA 1.465 56.610 55.300 -0.258 0.000 1.105 36 M CB -0.951 31.348 32.600 -0.501 0.000 1.385 36 M HN 0.134 nan 8.290 nan 0.000 0.417 37 T N 0.365 114.828 114.554 -0.151 0.000 2.777 37 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 37 T C 1.792 176.457 174.700 -0.058 0.000 1.040 37 T CA 1.396 63.443 62.100 -0.089 0.000 1.141 37 T CB -0.296 68.524 68.868 -0.080 0.000 0.868 37 T HN 0.359 nan 8.240 nan 0.000 0.444 38 L N 0.342 121.531 121.223 -0.057 0.000 2.056 38 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 38 L C 2.864 179.725 176.870 -0.016 0.000 1.078 38 L CA 0.875 55.695 54.840 -0.033 0.000 0.749 38 L CB -0.634 41.407 42.059 -0.030 0.000 0.901 38 L HN 0.390 nan 8.230 nan 0.000 0.433 39 C N -0.181 119.104 119.300 -0.025 0.000 2.436 39 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 39 C C 2.743 177.737 174.990 0.006 0.000 1.241 39 C CA 0.506 59.520 59.018 -0.007 0.000 1.721 39 C CB -0.723 27.007 27.740 -0.017 0.000 2.043 39 C HN 0.415 nan 8.230 nan 0.000 0.472 40 L N 0.662 121.881 121.223 -0.006 0.000 2.056 40 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 40 L C 2.835 179.720 176.870 0.025 0.000 1.078 40 L CA 1.788 56.633 54.840 0.008 0.000 0.749 40 L CB -1.278 40.779 42.059 -0.003 0.000 0.901 40 L HN 0.506 nan 8.230 nan 0.000 0.433 41 G N -0.186 108.622 108.800 0.013 0.000 2.418 41 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 41 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 41 G C 1.595 176.538 174.900 0.072 0.000 1.158 41 G CA 0.710 45.825 45.100 0.024 0.000 0.771 41 G HN 0.476 nan 8.290 nan 0.000 0.545 42 G N 0.028 108.871 108.800 0.071 0.000 2.432 42 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.219 42 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.219 42 G C 1.805 176.798 174.900 0.154 0.000 1.135 42 G CA 1.693 46.874 45.100 0.135 0.000 0.767 42 G HN 0.390 nan 8.290 nan 0.000 0.550 43 T N 1.128 115.740 114.554 0.096 0.000 2.857 43 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 43 T C 2.417 177.176 174.700 0.099 0.000 1.048 43 T CA 0.567 62.714 62.100 0.079 0.000 1.139 43 T CB -0.128 68.771 68.868 0.052 0.000 0.874 43 T HN 0.142 nan 8.240 nan 0.000 0.455 44 L N -0.159 121.132 121.223 0.113 0.000 2.046 44 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 44 L C 2.407 179.401 176.870 0.206 0.000 1.077 44 L CA 1.432 56.350 54.840 0.130 0.000 0.747 44 L CB -0.558 41.563 42.059 0.103 0.000 0.896 44 L HN 0.259 nan 8.230 nan 0.000 0.432 45 Y N 0.991 121.336 120.300 0.075 0.000 2.207 45 Y HA -0.297 4.253 4.550 -0.000 0.000 0.287 45 Y C 2.902 178.898 175.900 0.160 0.000 1.156 45 Y CA 1.326 59.494 58.100 0.113 0.000 1.182 45 Y CB -0.456 38.038 38.460 0.055 0.000 0.979 45 Y HN 0.289 nan 8.280 nan 0.000 0.521 46 S N -0.416 115.294 115.700 0.016 0.000 2.402 46 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 46 S C 2.041 176.619 174.600 -0.037 0.000 1.021 46 S CA 1.331 59.475 58.200 -0.093 0.000 0.974 46 S CB -0.971 62.219 63.200 -0.017 0.000 0.800 46 S HN 0.511 nan 8.310 nan 0.000 0.484 47 L N -0.358 120.891 121.223 0.044 0.000 2.093 47 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 47 L C 2.660 179.577 176.870 0.080 0.000 1.085 47 L CA 1.759 56.635 54.840 0.060 0.000 0.755 47 L CB -0.743 41.368 42.059 0.086 0.000 0.904 47 L HN 0.368 nan 8.230 nan 0.000 0.435 48 Y N 0.279 120.595 120.300 0.026 0.000 2.145 48 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 48 Y C 2.663 178.601 175.900 0.064 0.000 1.145 48 Y CA 1.485 59.622 58.100 0.062 0.000 1.148 48 Y CB -0.695 37.819 38.460 0.090 0.000 0.981 48 Y HN 0.128 nan 8.280 nan 0.000 0.507 49 C N 0.628 119.780 119.300 -0.247 0.000 2.413 49 C HA -0.186 4.274 4.460 -0.000 0.000 0.277 49 C C 2.885 177.843 174.990 -0.053 0.000 1.265 49 C CA 1.176 60.052 59.018 -0.236 0.000 1.752 49 C CB -1.568 26.006 27.740 -0.277 0.000 1.998 49 C HN 0.722 nan 8.230 nan 0.000 0.489 50 L N 1.178 122.367 121.223 -0.056 0.000 2.046 50 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 50 L C 2.512 179.372 176.870 -0.017 0.000 1.077 50 L CA 2.296 57.121 54.840 -0.026 0.000 0.747 50 L CB -1.295 40.750 42.059 -0.023 0.000 0.896 50 L HN 0.446 nan 8.230 nan 0.000 0.432 51 G N -0.717 108.077 108.800 -0.008 0.000 2.440 51 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 51 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 51 G C 1.267 176.245 174.900 0.131 0.000 1.154 51 G CA 0.734 45.876 45.100 0.071 0.000 0.767 51 G HN 0.632 nan 8.290 nan 0.000 0.552 52 W N 1.706 122.888 121.300 -0.197 0.000 2.355 52 W HA 0.128 4.788 4.660 -0.000 0.000 0.309 52 W C 2.628 179.216 176.519 0.116 0.000 1.206 52 W CA 2.058 59.352 57.345 -0.086 0.000 1.284 52 W CB -0.169 29.088 29.460 -0.339 0.000 1.145 52 W HN 0.210 nan 8.180 nan 0.000 0.502 53 A N -0.588 122.204 122.820 -0.047 0.000 2.167 53 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 53 A C 1.918 179.343 177.584 -0.265 0.000 1.151 53 A CA 1.542 53.441 52.037 -0.230 0.000 0.735 53 A CB -0.863 18.120 19.000 -0.028 0.000 0.802 53 A HN 0.213 nan 8.150 nan 0.000 0.467 54 S N -0.807 114.739 115.700 -0.256 0.000 2.447 54 S HA 0.121 4.591 4.470 -0.000 0.000 0.233 54 S C 0.006 174.113 174.600 -0.822 0.000 1.006 54 S CA 0.534 58.438 58.200 -0.494 0.000 0.957 54 S CB -0.266 62.603 63.200 -0.551 0.000 0.773 54 S HN 0.483 nan 8.310 nan 0.000 0.507 55 F N 1.800 121.556 119.950 -0.324 0.000 2.492 55 F HA 0.453 4.980 4.527 -0.000 0.000 0.327 55 F C -2.261 173.133 175.800 -0.677 0.000 1.079 55 F CA -2.765 54.993 58.000 -0.403 0.000 0.967 55 F CB 0.807 39.603 39.000 -0.339 0.000 1.169 55 F HN -0.153 nan 8.300 nan 0.000 0.472 56 P HA 0.148 nan 4.420 nan 0.000 0.275 56 P C -0.877 176.081 177.300 -0.569 0.000 1.228 56 P CA -0.142 62.716 63.100 -0.403 0.000 0.786 56 P CB 0.762 32.349 31.700 -0.189 0.000 0.927 57 H N 0.806 119.808 119.070 -0.114 0.000 2.467 57 H HA 0.170 4.726 4.556 -0.000 0.000 0.275 57 H C 0.336 175.645 175.328 -0.032 0.000 1.131 57 H CA -0.671 55.334 56.048 -0.072 0.000 0.989 57 H CB 0.127 29.834 29.762 -0.092 0.000 1.696 57 H HN 0.231 nan 8.280 nan 0.000 0.574 58 K N 0.000 120.399 120.400 -0.002 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 32.502 32.500 0.003 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543