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 2dys_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 0.536 120.810 120.200 0.125 0.000 2.256 2 E HA 0.283 4.633 4.350 0.000 0.000 0.267 2 E C -1.173 175.480 176.600 0.088 0.000 0.892 2 E CA -1.227 55.219 56.400 0.076 0.000 0.775 2 E CB 2.122 31.832 29.700 0.017 0.000 1.207 2 E HN 0.364 nan 8.360 nan 0.000 0.420 3 N N 2.283 121.024 118.700 0.069 0.000 2.399 3 N HA 0.004 4.744 4.740 0.000 0.000 0.259 3 N C -0.366 175.174 175.510 0.049 0.000 1.160 3 N CA 0.182 53.270 53.050 0.063 0.000 0.946 3 N CB 0.338 38.853 38.487 0.048 0.000 1.156 3 N HN 0.324 nan 8.380 nan 0.000 0.489 4 R N 3.262 123.795 120.500 0.056 0.000 2.633 4 R HA 0.149 4.489 4.340 0.000 0.000 0.348 4 R C 1.121 177.454 176.300 0.056 0.000 1.100 4 R CA -0.225 55.903 56.100 0.046 0.000 1.068 4 R CB -0.445 29.880 30.300 0.042 0.000 1.351 4 R HN 0.314 nan 8.270 nan 0.000 0.575 5 V N 0.854 120.801 119.914 0.055 0.000 2.343 5 V HA -0.232 3.888 4.120 0.000 0.000 0.247 5 V C 2.555 178.686 176.094 0.060 0.000 1.051 5 V CA 2.199 64.534 62.300 0.058 0.000 1.036 5 V CB -0.630 31.220 31.823 0.045 0.000 0.654 5 V HN 0.337 nan 8.190 nan 0.000 0.451 6 A N 0.140 122.988 122.820 0.046 0.000 1.917 6 A HA -0.303 4.017 4.320 0.000 0.000 0.219 6 A C 2.164 179.774 177.584 0.044 0.000 1.182 6 A CA 2.241 54.302 52.037 0.041 0.000 0.633 6 A CB -0.507 18.510 19.000 0.029 0.000 0.819 6 A HN 0.682 nan 8.150 nan 0.000 0.448 7 E N -0.423 119.801 120.200 0.041 0.000 2.051 7 E HA -0.188 4.162 4.350 0.000 0.000 0.192 7 E C 1.959 178.591 176.600 0.053 0.000 0.991 7 E CA 1.178 57.598 56.400 0.033 0.000 0.799 7 E CB -0.174 29.542 29.700 0.026 0.000 0.748 7 E HN 0.307 nan 8.360 nan 0.000 0.449 8 K N 1.132 121.592 120.400 0.100 0.000 2.097 8 K HA -0.133 4.187 4.320 0.000 0.000 0.206 8 K C 2.085 178.847 176.600 0.269 0.000 1.049 8 K CA 1.158 57.569 56.287 0.207 0.000 0.933 8 K CB -0.286 32.349 32.500 0.224 0.000 0.717 8 K HN 0.259 nan 8.250 nan 0.000 0.442 9 Q N 0.391 120.286 119.800 0.160 0.000 2.079 9 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 9 Q C 2.191 178.257 176.000 0.110 0.000 0.974 9 Q CA 1.427 57.313 55.803 0.138 0.000 0.840 9 Q CB -0.108 28.678 28.738 0.080 0.000 0.898 9 Q HN 0.260 nan 8.270 nan 0.000 0.430 10 K N 0.720 121.157 120.400 0.061 0.000 2.026 10 K HA -0.195 4.125 4.320 0.000 0.000 0.208 10 K C 2.082 178.671 176.600 -0.017 0.000 1.048 10 K CA 1.017 57.317 56.287 0.020 0.000 0.929 10 K CB -0.146 32.358 32.500 0.005 0.000 0.713 10 K HN 0.102 nan 8.250 nan 0.000 0.439 11 L N 0.401 121.587 121.223 -0.061 0.000 2.046 11 L HA -0.095 4.245 4.340 0.000 0.000 0.208 11 L C 1.726 178.396 176.870 -0.334 0.000 1.077 11 L CA 1.747 56.448 54.840 -0.232 0.000 0.747 11 L CB -0.390 41.455 42.059 -0.356 0.000 0.896 11 L HN 0.171 nan 8.230 nan 0.000 0.432 12 F N -0.961 118.989 119.950 -0.000 0.000 2.710 12 F HA 0.030 4.557 4.527 0.000 0.000 0.298 12 F C 2.241 178.041 175.800 -0.000 0.000 1.137 12 F CA 0.521 58.522 58.000 -0.000 0.000 1.444 12 F CB -0.069 38.934 39.000 0.004 0.000 1.111 12 F HN 0.205 nan 8.300 nan 0.000 0.580 13 Q N -0.132 119.735 119.800 0.112 0.000 2.319 13 Q HA -0.001 4.339 4.340 0.000 0.000 0.209 13 Q C 0.456 176.471 176.000 0.025 0.000 0.884 13 Q CA -0.143 55.702 55.803 0.070 0.000 0.938 13 Q CB 0.272 29.046 28.738 0.060 0.000 1.098 13 Q HN 0.310 nan 8.270 nan 0.000 0.517 14 E N 2.299 122.495 120.200 -0.007 0.000 2.606 14 E HA -0.131 4.219 4.350 0.000 0.000 0.248 14 E C -0.775 175.815 176.600 -0.018 0.000 1.005 14 E CA -0.088 56.295 56.400 -0.028 0.000 0.946 14 E CB 0.344 30.004 29.700 -0.067 0.000 0.928 14 E HN -0.025 nan 8.360 nan 0.000 0.494 15 D N 4.042 124.436 120.400 -0.011 0.000 2.498 15 D HA -0.013 4.627 4.640 0.000 0.000 0.229 15 D C 0.040 176.332 176.300 -0.014 0.000 1.188 15 D CA -0.101 53.895 54.000 -0.007 0.000 1.028 15 D CB -0.107 40.691 40.800 -0.002 0.000 1.087 15 D HN 0.444 nan 8.370 nan 0.000 0.510 16 N N 2.030 120.718 118.700 -0.019 0.000 2.200 16 N HA 0.131 4.871 4.740 0.000 0.000 0.224 16 N C 1.347 176.844 175.510 -0.021 0.000 1.179 16 N CA 0.063 53.099 53.050 -0.025 0.000 0.877 16 N CB 0.323 38.786 38.487 -0.039 0.000 1.072 16 N HN 0.301 nan 8.380 nan 0.000 0.519 17 G N 0.528 109.321 108.800 -0.011 0.000 2.180 17 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 17 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 17 G C -0.312 174.581 174.900 -0.012 0.000 0.989 17 G CA 0.493 45.588 45.100 -0.007 0.000 0.692 17 G HN 0.393 nan 8.290 nan 0.000 0.526 18 L N 2.057 123.268 121.223 -0.020 0.000 2.349 18 L HA 0.373 4.713 4.340 0.000 0.000 0.275 18 L C -1.127 175.737 176.870 -0.011 0.000 1.115 18 L CA -1.928 52.890 54.840 -0.036 0.000 0.820 18 L CB 0.943 42.969 42.059 -0.056 0.000 1.135 18 L HN 0.007 nan 8.230 nan 0.000 0.445 19 P HA -0.035 nan 4.420 nan 0.000 0.271 19 P C 0.836 178.176 177.300 0.068 0.000 1.216 19 P CA -0.165 62.966 63.100 0.052 0.000 0.776 19 P CB 1.578 33.344 31.700 0.110 0.000 0.881 20 V N 3.238 123.231 119.914 0.131 0.000 2.428 20 V HA -0.270 3.850 4.120 0.000 0.000 0.255 20 V C 2.272 178.466 176.094 0.167 0.000 1.080 20 V CA 2.511 64.900 62.300 0.149 0.000 1.083 20 V CB -1.503 30.377 31.823 0.094 0.000 0.665 20 V HN 0.740 nan 8.190 nan 0.000 0.461 21 H N -1.216 117.868 119.070 0.023 0.000 2.556 21 H HA 0.077 4.633 4.556 0.000 0.000 0.268 21 H C 1.354 176.695 175.328 0.022 0.000 0.996 21 H CA 1.069 57.127 56.048 0.018 0.000 1.157 21 H CB -0.156 29.599 29.762 -0.011 0.000 1.355 21 H HN 0.528 nan 8.280 nan 0.000 0.597 22 L N -0.310 120.762 121.223 -0.253 0.000 3.217 22 L HA 0.190 4.530 4.340 0.000 0.000 0.288 22 L C 1.914 178.740 176.870 -0.073 0.000 1.202 22 L CA -0.070 54.634 54.840 -0.226 0.000 1.027 22 L CB 0.400 42.213 42.059 -0.410 0.000 1.427 22 L HN -0.013 nan 8.230 nan 0.000 0.600 23 K N 1.281 121.696 120.400 0.025 0.000 2.515 23 K HA -0.013 4.307 4.320 0.000 0.000 0.196 23 K C 1.692 178.231 176.600 -0.102 0.000 1.038 23 K CA 0.936 57.236 56.287 0.023 0.000 0.967 23 K CB 0.097 32.693 32.500 0.160 0.000 0.780 23 K HN 0.313 nan 8.250 nan 0.000 0.483 24 G N -0.374 108.466 108.800 0.067 0.000 2.880 24 G HA2 0.320 4.280 3.960 0.000 0.000 0.209 24 G HA3 0.320 4.280 3.960 0.000 0.000 0.209 24 G C 0.364 175.223 174.900 -0.068 0.000 1.157 24 G CA 0.250 45.339 45.100 -0.019 0.000 0.779 24 G HN 0.532 nan 8.290 nan 0.000 0.539 25 G N -1.643 107.123 108.800 -0.057 0.000 2.343 25 G HA2 0.361 4.321 3.960 0.000 0.000 0.562 25 G HA3 0.361 4.321 3.960 0.000 0.000 0.562 25 G C 0.854 175.741 174.900 -0.021 0.000 1.269 25 G CA 0.119 45.189 45.100 -0.050 0.000 1.011 25 G HN 0.949 nan 8.290 nan 0.000 0.498 26 A N -1.095 121.716 122.820 -0.016 0.000 2.024 26 A HA 0.091 4.411 4.320 0.000 0.000 0.220 26 A C 2.526 180.121 177.584 0.018 0.000 1.164 26 A CA 3.203 55.239 52.037 -0.002 0.000 0.643 26 A CB -0.974 18.024 19.000 -0.003 0.000 0.806 26 A HN 1.492 nan 8.150 nan 0.000 0.451 27 T N 0.345 114.914 114.554 0.024 0.000 2.746 27 T HA -0.127 4.223 4.350 0.000 0.000 0.267 27 T C 1.470 176.206 174.700 0.059 0.000 1.039 27 T CA 1.513 63.637 62.100 0.040 0.000 1.142 27 T CB -0.443 68.450 68.868 0.042 0.000 0.866 27 T HN 0.520 nan 8.240 nan 0.000 0.444 28 D N 1.363 121.799 120.400 0.059 0.000 2.116 28 D HA -0.103 4.537 4.640 0.000 0.000 0.193 28 D C 2.145 178.504 176.300 0.100 0.000 0.998 28 D CA 0.877 54.923 54.000 0.077 0.000 0.836 28 D CB -0.561 40.264 40.800 0.041 0.000 0.951 28 D HN 0.397 nan 8.370 nan 0.000 0.449 29 N N 0.408 119.146 118.700 0.063 0.000 2.069 29 N HA -0.125 4.615 4.740 0.000 0.000 0.191 29 N C 2.135 177.744 175.510 0.164 0.000 1.031 29 N CA 0.809 53.920 53.050 0.102 0.000 0.852 29 N CB -0.100 38.416 38.487 0.049 0.000 1.018 29 N HN 0.247 nan 8.380 nan 0.000 0.423 30 I N 0.949 121.579 120.570 0.100 0.000 2.113 30 I HA -0.265 3.905 4.170 0.000 0.000 0.238 30 I C 2.409 178.575 176.117 0.081 0.000 1.070 30 I CA 0.775 62.121 61.300 0.077 0.000 1.332 30 I CB -0.365 37.664 38.000 0.049 0.000 1.044 30 I HN 0.069 nan 8.210 nan 0.000 0.402 31 L N 0.393 121.671 121.223 0.091 0.000 2.043 31 L HA -0.293 4.047 4.340 0.000 0.000 0.212 31 L C 2.517 179.451 176.870 0.105 0.000 1.075 31 L CA 1.988 56.879 54.840 0.086 0.000 0.752 31 L CB -1.079 41.037 42.059 0.095 0.000 0.891 31 L HN 0.313 nan 8.230 nan 0.000 0.432 32 Y N 0.265 120.598 120.300 0.056 0.000 2.145 32 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 32 Y C 2.696 178.628 175.900 0.055 0.000 1.145 32 Y CA 1.988 60.133 58.100 0.075 0.000 1.148 32 Y CB -0.321 38.204 38.460 0.108 0.000 0.981 32 Y HN 0.116 nan 8.280 nan 0.000 0.507 33 R N -0.512 119.901 120.500 -0.146 0.000 2.120 33 R HA -0.113 4.227 4.340 0.000 0.000 0.234 33 R C 2.195 178.393 176.300 -0.171 0.000 1.123 33 R CA 1.404 57.370 56.100 -0.223 0.000 0.975 33 R CB -0.461 29.830 30.300 -0.016 0.000 0.866 33 R HN 0.300 nan 8.270 nan 0.000 0.446 34 V N 0.181 120.041 119.914 -0.090 0.000 2.270 34 V HA -0.237 3.883 4.120 0.000 0.000 0.245 34 V C 2.085 178.131 176.094 -0.081 0.000 1.043 34 V CA 2.227 64.491 62.300 -0.060 0.000 1.014 34 V CB -0.546 31.265 31.823 -0.020 0.000 0.645 34 V HN 0.388 nan 8.190 nan 0.000 0.447 35 T N -0.065 114.436 114.554 -0.088 0.000 2.652 35 T HA -0.301 4.049 4.350 0.000 0.000 0.267 35 T C 1.911 176.537 174.700 -0.124 0.000 1.039 35 T CA 2.285 64.339 62.100 -0.077 0.000 1.153 35 T CB -0.382 68.461 68.868 -0.041 0.000 0.863 35 T HN 0.277 nan 8.240 nan 0.000 0.428 36 M N 1.304 120.750 119.600 -0.257 0.000 2.159 36 M HA -0.073 4.407 4.480 0.000 0.000 0.263 36 M C 2.206 178.417 176.300 -0.148 0.000 1.063 36 M CA 1.566 56.711 55.300 -0.259 0.000 1.110 36 M CB -1.085 31.197 32.600 -0.530 0.000 1.374 36 M HN 0.155 nan 8.290 nan 0.000 0.411 37 T N 0.512 114.984 114.554 -0.136 0.000 2.777 37 T HA -0.068 4.282 4.350 0.000 0.000 0.266 37 T C 1.823 176.496 174.700 -0.045 0.000 1.040 37 T CA 1.520 63.574 62.100 -0.077 0.000 1.141 37 T CB -0.350 68.479 68.868 -0.066 0.000 0.868 37 T HN 0.368 nan 8.240 nan 0.000 0.444 38 L N 0.467 121.664 121.223 -0.043 0.000 2.017 38 L HA -0.131 4.209 4.340 0.000 0.000 0.208 38 L C 2.947 179.816 176.870 -0.002 0.000 1.073 38 L CA 1.033 55.862 54.840 -0.017 0.000 0.745 38 L CB -0.821 41.229 42.059 -0.015 0.000 0.894 38 L HN 0.385 nan 8.230 nan 0.000 0.432 39 C N -0.024 119.268 119.300 -0.014 0.000 2.413 39 C HA -0.162 4.298 4.460 0.000 0.000 0.277 39 C C 2.771 177.767 174.990 0.011 0.000 1.228 39 C CA 0.612 59.630 59.018 -0.001 0.000 1.731 39 C CB -0.856 26.877 27.740 -0.012 0.000 2.042 39 C HN 0.425 nan 8.230 nan 0.000 0.468 40 L N 0.729 121.951 121.223 -0.002 0.000 2.093 40 L HA 0.000 4.340 4.340 0.000 0.000 0.208 40 L C 2.815 179.702 176.870 0.029 0.000 1.085 40 L CA 1.673 56.519 54.840 0.011 0.000 0.755 40 L CB -1.190 40.868 42.059 -0.002 0.000 0.904 40 L HN 0.518 nan 8.230 nan 0.000 0.435 41 G N -0.100 108.714 108.800 0.023 0.000 2.414 41 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 41 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 41 G C 1.617 176.574 174.900 0.094 0.000 1.188 41 G CA 0.678 45.801 45.100 0.039 0.000 0.783 41 G HN 0.457 nan 8.290 nan 0.000 0.537 42 G N 0.037 108.894 108.800 0.095 0.000 2.450 42 G HA2 -0.134 3.826 3.960 0.000 0.000 0.220 42 G HA3 -0.134 3.826 3.960 0.000 0.000 0.220 42 G C 1.812 176.796 174.900 0.141 0.000 1.130 42 G CA 1.745 46.939 45.100 0.158 0.000 0.760 42 G HN 0.396 nan 8.290 nan 0.000 0.557 43 T N 1.165 115.772 114.554 0.088 0.000 2.777 43 T HA 0.023 4.373 4.350 0.000 0.000 0.266 43 T C 2.418 177.170 174.700 0.086 0.000 1.040 43 T CA 0.671 62.811 62.100 0.066 0.000 1.141 43 T CB -0.151 68.745 68.868 0.046 0.000 0.868 43 T HN 0.157 nan 8.240 nan 0.000 0.444 44 L N -0.158 121.129 121.223 0.107 0.000 2.046 44 L HA -0.097 4.243 4.340 0.000 0.000 0.208 44 L C 2.436 179.431 176.870 0.207 0.000 1.077 44 L CA 1.432 56.348 54.840 0.126 0.000 0.747 44 L CB -0.593 41.528 42.059 0.103 0.000 0.896 44 L HN 0.261 nan 8.230 nan 0.000 0.432 45 Y N 1.353 121.702 120.300 0.082 0.000 2.181 45 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 45 Y C 2.911 178.901 175.900 0.151 0.000 1.146 45 Y CA 1.244 59.420 58.100 0.128 0.000 1.164 45 Y CB -0.624 37.883 38.460 0.079 0.000 0.982 45 Y HN 0.282 nan 8.280 nan 0.000 0.515 46 S N -0.154 115.525 115.700 -0.035 0.000 2.382 46 S HA -0.199 4.271 4.470 0.000 0.000 0.228 46 S C 2.113 176.680 174.600 -0.056 0.000 1.027 46 S CA 1.502 59.617 58.200 -0.141 0.000 0.991 46 S CB -1.083 62.077 63.200 -0.067 0.000 0.823 46 S HN 0.496 nan 8.310 nan 0.000 0.469 47 L N -0.235 121.013 121.223 0.041 0.000 2.093 47 L HA -0.051 4.289 4.340 0.000 0.000 0.208 47 L C 2.673 179.615 176.870 0.120 0.000 1.085 47 L CA 1.698 56.582 54.840 0.073 0.000 0.755 47 L CB -0.733 41.384 42.059 0.096 0.000 0.904 47 L HN 0.336 nan 8.230 nan 0.000 0.435 48 Y N 0.200 120.529 120.300 0.049 0.000 2.145 48 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 48 Y C 2.604 178.563 175.900 0.099 0.000 1.145 48 Y CA 1.219 59.378 58.100 0.098 0.000 1.148 48 Y CB -0.785 37.764 38.460 0.148 0.000 0.981 48 Y HN 0.125 nan 8.280 nan 0.000 0.507 49 C N 0.879 119.996 119.300 -0.305 0.000 2.413 49 C HA -0.169 4.291 4.460 0.000 0.000 0.277 49 C C 2.893 177.820 174.990 -0.105 0.000 1.265 49 C CA 1.101 59.906 59.018 -0.356 0.000 1.752 49 C CB -1.605 25.897 27.740 -0.396 0.000 1.998 49 C HN 0.730 nan 8.230 nan 0.000 0.489 50 L N 1.624 122.813 121.223 -0.057 0.000 2.027 50 L HA -0.027 4.313 4.340 0.000 0.000 0.206 50 L C 2.431 179.328 176.870 0.045 0.000 1.074 50 L CA 2.601 57.442 54.840 0.002 0.000 0.745 50 L CB -1.640 40.420 42.059 0.002 0.000 0.898 50 L HN 0.400 nan 8.230 nan 0.000 0.433 51 G N -0.800 108.042 108.800 0.071 0.000 2.442 51 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 51 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 51 G C 1.314 176.336 174.900 0.203 0.000 1.141 51 G CA 0.742 45.934 45.100 0.154 0.000 0.763 51 G HN 0.641 nan 8.290 nan 0.000 0.554 52 W N 1.545 122.798 121.300 -0.079 0.000 2.378 52 W HA 0.107 4.767 4.660 0.000 0.000 0.313 52 W C 2.724 179.331 176.519 0.147 0.000 1.197 52 W CA 2.159 59.495 57.345 -0.016 0.000 1.304 52 W CB -0.139 29.142 29.460 -0.297 0.000 1.148 52 W HN 0.204 nan 8.180 nan 0.000 0.494 53 A N -0.585 122.393 122.820 0.263 0.000 2.121 53 A HA -0.103 4.217 4.320 0.000 0.000 0.218 53 A C 1.909 179.459 177.584 -0.057 0.000 1.154 53 A CA 1.748 53.856 52.037 0.119 0.000 0.679 53 A CB -0.925 18.188 19.000 0.188 0.000 0.795 53 A HN 0.245 nan 8.150 nan 0.000 0.458 54 S N -1.091 114.564 115.700 -0.075 0.000 2.423 54 S HA 0.125 4.595 4.470 0.000 0.000 0.231 54 S C 0.042 174.328 174.600 -0.523 0.000 1.014 54 S CA 0.500 58.539 58.200 -0.268 0.000 0.965 54 S CB -0.254 62.779 63.200 -0.279 0.000 0.785 54 S HN 0.479 nan 8.310 nan 0.000 0.495 55 F N 1.954 121.746 119.950 -0.264 0.000 2.450 55 F HA 0.424 4.951 4.527 0.000 0.000 0.332 55 F C -2.216 173.232 175.800 -0.588 0.000 1.093 55 F CA -2.643 55.132 58.000 -0.375 0.000 1.003 55 F CB 0.977 39.749 39.000 -0.379 0.000 1.151 55 F HN -0.120 nan 8.300 nan 0.000 0.474 56 P HA 0.114 nan 4.420 nan 0.000 0.276 56 P C -0.842 176.139 177.300 -0.531 0.000 1.230 56 P CA -0.111 62.803 63.100 -0.310 0.000 0.776 56 P CB 0.723 32.330 31.700 -0.155 0.000 0.888 57 H N 1.360 120.335 119.070 -0.158 0.000 2.490 57 H HA 0.174 4.730 4.556 0.000 0.000 0.285 57 H C 0.467 175.767 175.328 -0.047 0.000 1.127 57 H CA -0.536 55.440 56.048 -0.120 0.000 0.993 57 H CB 0.047 29.714 29.762 -0.159 0.000 1.653 57 H HN 0.264 nan 8.280 nan 0.000 0.557 58 K N 0.000 120.387 120.400 -0.022 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 58 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543