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 3ag4_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 0.007 0.000 1.383 1 F CB 0.000 39.005 39.000 0.008 0.000 1.145 2 E N 0.391 120.700 120.200 0.182 0.000 2.232 2 E HA 0.299 4.649 4.350 -0.000 0.000 0.264 2 E C -1.057 175.615 176.600 0.120 0.000 0.973 2 E CA -1.207 55.262 56.400 0.115 0.000 0.849 2 E CB 1.861 31.598 29.700 0.060 0.000 1.198 2 E HN 0.373 nan 8.360 nan 0.000 0.407 3 N N 1.822 120.571 118.700 0.081 0.000 2.439 3 N HA 0.024 4.764 4.740 -0.000 0.000 0.243 3 N C -0.343 175.203 175.510 0.060 0.000 1.088 3 N CA 0.061 53.152 53.050 0.068 0.000 0.940 3 N CB 0.273 38.788 38.487 0.047 0.000 1.180 3 N HN 0.359 nan 8.380 nan 0.000 0.505 4 R N 2.889 123.431 120.500 0.070 0.000 2.586 4 R HA 0.139 4.479 4.340 -0.000 0.000 0.306 4 R C 1.118 177.454 176.300 0.061 0.000 1.079 4 R CA -0.214 55.922 56.100 0.060 0.000 1.083 4 R CB 0.159 30.497 30.300 0.063 0.000 1.306 4 R HN 0.310 nan 8.270 nan 0.000 0.567 5 V N 1.106 121.053 119.914 0.055 0.000 2.332 5 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 5 V C 2.530 178.659 176.094 0.058 0.000 1.055 5 V CA 2.374 64.707 62.300 0.056 0.000 1.038 5 V CB -0.494 31.353 31.823 0.040 0.000 0.651 5 V HN 0.446 nan 8.190 nan 0.000 0.450 6 A N -0.569 122.279 122.820 0.046 0.000 1.972 6 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 6 A C 2.158 179.767 177.584 0.043 0.000 1.169 6 A CA 1.912 53.973 52.037 0.040 0.000 0.635 6 A CB -0.397 18.620 19.000 0.029 0.000 0.810 6 A HN 0.658 nan 8.150 nan 0.000 0.446 7 E N -0.233 119.992 120.200 0.043 0.000 2.028 7 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 7 E C 1.964 178.592 176.600 0.047 0.000 0.988 7 E CA 1.064 57.484 56.400 0.033 0.000 0.799 7 E CB -0.105 29.613 29.700 0.030 0.000 0.755 7 E HN 0.285 nan 8.360 nan 0.000 0.447 8 K N 1.072 121.528 120.400 0.093 0.000 2.074 8 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 8 K C 2.125 178.866 176.600 0.234 0.000 1.048 8 K CA 1.384 57.787 56.287 0.193 0.000 0.926 8 K CB -0.415 32.223 32.500 0.230 0.000 0.713 8 K HN 0.248 nan 8.250 nan 0.000 0.444 9 Q N 0.537 120.428 119.800 0.152 0.000 2.050 9 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 9 Q C 2.240 178.296 176.000 0.094 0.000 0.980 9 Q CA 1.647 57.531 55.803 0.135 0.000 0.840 9 Q CB -0.163 28.622 28.738 0.079 0.000 0.898 9 Q HN 0.296 nan 8.270 nan 0.000 0.424 10 K N 0.684 121.112 120.400 0.046 0.000 2.032 10 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 10 K C 2.071 178.652 176.600 -0.031 0.000 1.048 10 K CA 1.217 57.509 56.287 0.009 0.000 0.927 10 K CB -0.198 32.300 32.500 -0.004 0.000 0.712 10 K HN 0.125 nan 8.250 nan 0.000 0.441 11 L N 0.610 121.784 121.223 -0.081 0.000 2.012 11 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 11 L C 1.759 178.414 176.870 -0.358 0.000 1.073 11 L CA 1.767 56.454 54.840 -0.254 0.000 0.748 11 L CB -0.516 41.305 42.059 -0.397 0.000 0.891 11 L HN 0.194 nan 8.230 nan 0.000 0.431 12 F N -0.784 119.164 119.950 -0.003 0.000 2.748 12 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 12 F C 2.119 177.915 175.800 -0.006 0.000 1.154 12 F CA 0.518 58.515 58.000 -0.006 0.000 1.446 12 F CB -0.178 38.821 39.000 -0.001 0.000 1.112 12 F HN 0.245 nan 8.300 nan 0.000 0.584 13 Q N -0.095 119.757 119.800 0.087 0.000 2.282 13 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 13 Q C 0.376 176.383 176.000 0.013 0.000 0.878 13 Q CA -0.171 55.666 55.803 0.058 0.000 0.944 13 Q CB 0.292 29.060 28.738 0.051 0.000 1.100 13 Q HN 0.337 nan 8.270 nan 0.000 0.509 14 E N 2.124 122.311 120.200 -0.022 0.000 2.558 14 E HA -0.135 4.215 4.350 -0.000 0.000 0.255 14 E C -0.462 176.124 176.600 -0.023 0.000 0.968 14 E CA -0.107 56.270 56.400 -0.037 0.000 0.939 14 E CB 0.420 30.076 29.700 -0.074 0.000 0.921 14 E HN -0.025 nan 8.360 nan 0.000 0.477 15 D N 3.803 124.194 120.400 -0.016 0.000 2.736 15 D HA -0.053 4.587 4.640 -0.000 0.000 0.228 15 D C 0.071 176.360 176.300 -0.018 0.000 1.077 15 D CA 0.104 54.097 54.000 -0.012 0.000 1.096 15 D CB -0.588 40.208 40.800 -0.008 0.000 1.138 15 D HN 0.425 nan 8.370 nan 0.000 0.461 16 N N -0.130 118.555 118.700 -0.024 0.000 2.214 16 N HA 0.140 4.880 4.740 -0.000 0.000 0.214 16 N C 1.395 176.890 175.510 -0.025 0.000 1.132 16 N CA 0.160 53.193 53.050 -0.029 0.000 0.856 16 N CB 0.400 38.862 38.487 -0.042 0.000 1.020 16 N HN 0.126 nan 8.380 nan 0.000 0.509 17 G N 0.006 108.795 108.800 -0.017 0.000 2.189 17 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 17 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 17 G C -0.291 174.595 174.900 -0.023 0.000 0.975 17 G CA 0.409 45.499 45.100 -0.015 0.000 0.644 17 G HN 0.371 nan 8.290 nan 0.000 0.537 18 L N 2.438 123.641 121.223 -0.033 0.000 2.349 18 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 18 L C -0.939 175.902 176.870 -0.050 0.000 1.115 18 L CA -1.912 52.894 54.840 -0.058 0.000 0.820 18 L CB 0.781 42.796 42.059 -0.074 0.000 1.135 18 L HN 0.026 nan 8.230 nan 0.000 0.445 19 P HA -0.032 nan 4.420 nan 0.000 0.272 19 P C 0.745 178.010 177.300 -0.059 0.000 1.223 19 P CA -0.262 62.808 63.100 -0.049 0.000 0.784 19 P CB 1.475 33.157 31.700 -0.029 0.000 0.923 20 V N 2.329 122.279 119.914 0.061 0.000 2.469 20 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 20 V C 2.400 178.546 176.094 0.087 0.000 1.064 20 V CA 2.336 64.691 62.300 0.092 0.000 1.066 20 V CB -1.578 30.287 31.823 0.070 0.000 0.667 20 V HN 0.713 nan 8.190 nan 0.000 0.461 21 H N -0.935 118.148 119.070 0.022 0.000 2.546 21 H HA 0.022 4.578 4.556 -0.000 0.000 0.277 21 H C 1.501 176.850 175.328 0.034 0.000 1.004 21 H CA 1.243 57.303 56.048 0.020 0.000 1.231 21 H CB -0.180 29.578 29.762 -0.006 0.000 1.382 21 H HN 0.506 nan 8.280 nan 0.000 0.580 22 L N -0.008 121.002 121.223 -0.355 0.000 2.966 22 L HA 0.194 4.534 4.340 -0.000 0.000 0.262 22 L C 1.987 178.807 176.870 -0.083 0.000 1.165 22 L CA -0.049 54.639 54.840 -0.253 0.000 0.978 22 L CB 0.403 42.217 42.059 -0.408 0.000 1.337 22 L HN 0.021 nan 8.230 nan 0.000 0.563 23 K N 0.903 121.318 120.400 0.025 0.000 2.432 23 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 23 K C 1.829 178.408 176.600 -0.034 0.000 1.038 23 K CA 0.778 57.096 56.287 0.051 0.000 0.986 23 K CB 0.142 32.765 32.500 0.205 0.000 0.782 23 K HN 0.267 nan 8.250 nan 0.000 0.485 24 G N -0.185 108.711 108.800 0.160 0.000 2.650 24 G HA2 0.256 4.216 3.960 -0.000 0.000 0.214 24 G HA3 0.256 4.216 3.960 -0.000 0.000 0.214 24 G C 0.496 175.374 174.900 -0.037 0.000 1.136 24 G CA 0.345 45.482 45.100 0.061 0.000 0.789 24 G HN 0.566 nan 8.290 nan 0.000 0.536 25 G N -1.531 107.250 108.800 -0.032 0.000 2.362 25 G HA2 0.327 4.287 3.960 -0.000 0.000 0.517 25 G HA3 0.327 4.287 3.960 -0.000 0.000 0.517 25 G C 0.906 175.802 174.900 -0.006 0.000 1.256 25 G CA 0.269 45.346 45.100 -0.037 0.000 1.027 25 G HN 0.983 nan 8.290 nan 0.000 0.491 26 A N -1.238 121.580 122.820 -0.003 0.000 1.978 26 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 26 A C 2.517 180.119 177.584 0.031 0.000 1.170 26 A CA 3.158 55.201 52.037 0.010 0.000 0.636 26 A CB -0.988 18.016 19.000 0.006 0.000 0.810 26 A HN 1.498 nan 8.150 nan 0.000 0.448 27 T N 0.230 114.805 114.554 0.035 0.000 2.833 27 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 27 T C 1.413 176.156 174.700 0.072 0.000 1.054 27 T CA 1.543 63.673 62.100 0.049 0.000 1.135 27 T CB -0.397 68.499 68.868 0.048 0.000 0.869 27 T HN 0.482 nan 8.240 nan 0.000 0.466 28 D N 1.191 121.637 120.400 0.076 0.000 2.117 28 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 28 D C 2.167 178.549 176.300 0.136 0.000 0.987 28 D CA 0.836 54.898 54.000 0.102 0.000 0.829 28 D CB -0.378 40.467 40.800 0.075 0.000 0.961 28 D HN 0.441 nan 8.370 nan 0.000 0.460 29 N N 0.269 119.031 118.700 0.103 0.000 2.216 29 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 29 N C 2.106 177.727 175.510 0.186 0.000 1.017 29 N CA 0.504 53.642 53.050 0.147 0.000 0.861 29 N CB 0.159 38.695 38.487 0.081 0.000 0.986 29 N HN 0.228 nan 8.380 nan 0.000 0.428 30 I N 1.028 121.666 120.570 0.114 0.000 2.142 30 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 30 I C 2.399 178.564 176.117 0.080 0.000 1.078 30 I CA 0.850 62.200 61.300 0.083 0.000 1.343 30 I CB -0.200 37.831 38.000 0.052 0.000 1.046 30 I HN 0.066 nan 8.210 nan 0.000 0.405 31 L N 0.233 121.514 121.223 0.097 0.000 2.046 31 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 31 L C 2.514 179.442 176.870 0.096 0.000 1.077 31 L CA 1.837 56.727 54.840 0.082 0.000 0.747 31 L CB -0.999 41.114 42.059 0.089 0.000 0.896 31 L HN 0.273 nan 8.230 nan 0.000 0.432 32 Y N 0.554 120.890 120.300 0.060 0.000 2.081 32 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 32 Y C 2.647 178.576 175.900 0.049 0.000 1.163 32 Y CA 2.244 60.387 58.100 0.072 0.000 1.135 32 Y CB -0.299 38.234 38.460 0.121 0.000 0.970 32 Y HN 0.141 nan 8.280 nan 0.000 0.498 33 R N -0.648 119.751 120.500 -0.170 0.000 2.115 33 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 33 R C 2.220 178.402 176.300 -0.196 0.000 1.111 33 R CA 1.261 57.202 56.100 -0.266 0.000 0.976 33 R CB -0.449 29.833 30.300 -0.031 0.000 0.870 33 R HN 0.290 nan 8.270 nan 0.000 0.445 34 V N 0.343 120.192 119.914 -0.107 0.000 2.358 34 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 34 V C 2.008 178.038 176.094 -0.108 0.000 1.047 34 V CA 2.188 64.441 62.300 -0.079 0.000 1.035 34 V CB -0.466 31.337 31.823 -0.034 0.000 0.658 34 V HN 0.392 nan 8.190 nan 0.000 0.452 35 T N -0.331 114.144 114.554 -0.132 0.000 2.737 35 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 35 T C 1.877 176.486 174.700 -0.151 0.000 1.038 35 T CA 2.015 64.050 62.100 -0.109 0.000 1.144 35 T CB -0.307 68.521 68.868 -0.067 0.000 0.866 35 T HN 0.296 nan 8.240 nan 0.000 0.434 36 M N 1.305 120.733 119.600 -0.287 0.000 2.254 36 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 36 M C 2.154 178.355 176.300 -0.165 0.000 1.066 36 M CA 1.415 56.551 55.300 -0.272 0.000 1.123 36 M CB -0.980 31.293 32.600 -0.545 0.000 1.388 36 M HN 0.100 nan 8.290 nan 0.000 0.425 37 T N 0.679 115.139 114.554 -0.158 0.000 2.737 37 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 37 T C 1.814 176.477 174.700 -0.061 0.000 1.038 37 T CA 1.631 63.676 62.100 -0.092 0.000 1.144 37 T CB -0.407 68.412 68.868 -0.081 0.000 0.866 37 T HN 0.373 nan 8.240 nan 0.000 0.434 38 L N 0.443 121.630 121.223 -0.061 0.000 2.046 38 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 38 L C 2.907 179.765 176.870 -0.020 0.000 1.077 38 L CA 0.983 55.801 54.840 -0.037 0.000 0.747 38 L CB -0.755 41.283 42.059 -0.034 0.000 0.896 38 L HN 0.392 nan 8.230 nan 0.000 0.432 39 C N -0.332 118.950 119.300 -0.030 0.000 2.453 39 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 39 C C 2.742 177.733 174.990 0.002 0.000 1.262 39 C CA 0.453 59.465 59.018 -0.012 0.000 1.718 39 C CB -0.697 27.032 27.740 -0.019 0.000 2.031 39 C HN 0.425 nan 8.230 nan 0.000 0.480 40 L N 0.598 121.815 121.223 -0.010 0.000 2.095 40 L HA 0.050 4.390 4.340 -0.000 0.000 0.204 40 L C 2.841 179.724 176.870 0.021 0.000 1.080 40 L CA 1.570 56.413 54.840 0.006 0.000 0.759 40 L CB -1.220 40.836 42.059 -0.005 0.000 0.914 40 L HN 0.483 nan 8.230 nan 0.000 0.439 41 G N 0.049 108.855 108.800 0.009 0.000 2.459 41 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 41 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 41 G C 1.587 176.525 174.900 0.065 0.000 1.183 41 G CA 0.792 45.903 45.100 0.018 0.000 0.776 41 G HN 0.470 nan 8.290 nan 0.000 0.552 42 G N -0.051 108.788 108.800 0.065 0.000 2.422 42 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 42 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 42 G C 1.840 176.826 174.900 0.143 0.000 1.146 42 G CA 1.750 46.926 45.100 0.126 0.000 0.769 42 G HN 0.399 nan 8.290 nan 0.000 0.547 43 T N 1.183 115.791 114.554 0.089 0.000 2.777 43 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 43 T C 2.427 177.183 174.700 0.094 0.000 1.040 43 T CA 0.764 62.908 62.100 0.074 0.000 1.141 43 T CB -0.159 68.738 68.868 0.049 0.000 0.868 43 T HN 0.149 nan 8.240 nan 0.000 0.444 44 L N -0.296 120.992 121.223 0.108 0.000 2.093 44 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 44 L C 2.385 179.379 176.870 0.207 0.000 1.085 44 L CA 1.280 56.197 54.840 0.129 0.000 0.755 44 L CB -0.547 41.574 42.059 0.103 0.000 0.904 44 L HN 0.241 nan 8.230 nan 0.000 0.435 45 Y N 0.966 121.307 120.300 0.068 0.000 2.207 45 Y HA -0.302 4.248 4.550 -0.000 0.000 0.287 45 Y C 2.913 178.908 175.900 0.158 0.000 1.156 45 Y CA 1.274 59.433 58.100 0.097 0.000 1.182 45 Y CB -0.442 38.037 38.460 0.031 0.000 0.979 45 Y HN 0.297 nan 8.280 nan 0.000 0.521 46 S N -0.351 115.355 115.700 0.009 0.000 2.383 46 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 46 S C 2.067 176.652 174.600 -0.024 0.000 1.026 46 S CA 1.396 59.548 58.200 -0.079 0.000 0.981 46 S CB -1.027 62.167 63.200 -0.009 0.000 0.818 46 S HN 0.507 nan 8.310 nan 0.000 0.472 47 L N -0.360 120.891 121.223 0.047 0.000 2.046 47 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 47 L C 2.655 179.567 176.870 0.070 0.000 1.077 47 L CA 1.962 56.838 54.840 0.060 0.000 0.747 47 L CB -0.838 41.270 42.059 0.081 0.000 0.896 47 L HN 0.353 nan 8.230 nan 0.000 0.432 48 Y N 0.524 120.837 120.300 0.022 0.000 2.070 48 Y HA -0.345 4.205 4.550 -0.000 0.000 0.280 48 Y C 2.805 178.730 175.900 0.042 0.000 1.148 48 Y CA 1.741 59.870 58.100 0.049 0.000 1.125 48 Y CB -0.702 37.807 38.460 0.081 0.000 0.975 48 Y HN 0.144 nan 8.280 nan 0.000 0.492 49 C N 0.814 120.042 119.300 -0.120 0.000 2.385 49 C HA -0.270 4.190 4.460 -0.000 0.000 0.275 49 C C 2.858 177.860 174.990 0.021 0.000 1.207 49 C CA 1.363 60.319 59.018 -0.104 0.000 1.760 49 C CB -1.671 25.958 27.740 -0.186 0.000 2.051 49 C HN 0.738 nan 8.230 nan 0.000 0.467 50 L N 0.960 122.174 121.223 -0.016 0.000 2.013 50 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 50 L C 2.585 179.454 176.870 -0.002 0.000 1.073 50 L CA 2.396 57.232 54.840 -0.006 0.000 0.753 50 L CB -1.211 40.840 42.059 -0.012 0.000 0.890 50 L HN 0.512 nan 8.230 nan 0.000 0.432 51 G N -1.142 107.651 108.800 -0.012 0.000 2.418 51 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 51 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 51 G C 1.234 176.224 174.900 0.150 0.000 1.158 51 G CA 0.684 45.821 45.100 0.062 0.000 0.771 51 G HN 0.653 nan 8.290 nan 0.000 0.545 52 W N 1.663 122.849 121.300 -0.190 0.000 2.388 52 W HA 0.231 4.891 4.660 -0.000 0.000 0.294 52 W C 2.462 179.088 176.519 0.178 0.000 1.212 52 W CA 1.659 58.966 57.345 -0.064 0.000 1.271 52 W CB -0.011 29.262 29.460 -0.313 0.000 1.126 52 W HN 0.191 nan 8.180 nan 0.000 0.535 53 A N -0.577 122.234 122.820 -0.015 0.000 2.208 53 A HA 0.047 4.367 4.320 -0.000 0.000 0.209 53 A C 1.837 179.277 177.584 -0.240 0.000 1.161 53 A CA 1.236 53.124 52.037 -0.248 0.000 0.782 53 A CB -0.727 18.237 19.000 -0.059 0.000 0.816 53 A HN 0.174 nan 8.150 nan 0.000 0.477 54 S N -0.773 114.803 115.700 -0.206 0.000 2.489 54 S HA 0.227 4.697 4.470 -0.000 0.000 0.228 54 S C -0.129 174.023 174.600 -0.747 0.000 0.995 54 S CA 0.419 58.355 58.200 -0.440 0.000 0.934 54 S CB -0.242 62.655 63.200 -0.505 0.000 0.771 54 S HN 0.476 nan 8.310 nan 0.000 0.522 55 F N 1.463 121.227 119.950 -0.310 0.000 2.561 55 F HA 0.476 5.003 4.527 -0.000 0.000 0.321 55 F C -2.407 172.999 175.800 -0.655 0.000 1.065 55 F CA -2.702 55.064 58.000 -0.390 0.000 0.934 55 F CB 0.943 39.743 39.000 -0.332 0.000 1.215 55 F HN -0.190 nan 8.300 nan 0.000 0.471 56 P HA 0.164 nan 4.420 nan 0.000 0.275 56 P C -1.227 175.710 177.300 -0.604 0.000 1.227 56 P CA -0.217 62.654 63.100 -0.382 0.000 0.781 56 P CB 0.473 32.063 31.700 -0.183 0.000 0.906 57 H N 1.439 120.436 119.070 -0.121 0.000 2.556 57 H HA 0.199 4.755 4.556 -0.000 0.000 0.240 57 H C 0.778 176.091 175.328 -0.025 0.000 1.543 57 H CA -0.691 55.316 56.048 -0.069 0.000 1.287 57 H CB 0.219 29.933 29.762 -0.080 0.000 1.529 57 H HN 0.137 nan 8.280 nan 0.000 0.553 58 K N 0.000 120.404 120.400 0.007 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 58 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543