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 2dyr_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 39.004 39.000 0.007 0.000 1.145 2 E N 0.552 120.854 120.200 0.170 0.000 2.244 2 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 2 E C -1.149 175.513 176.600 0.104 0.000 0.914 2 E CA -1.219 55.242 56.400 0.102 0.000 0.794 2 E CB 2.071 31.801 29.700 0.050 0.000 1.210 2 E HN 0.413 nan 8.360 nan 0.000 0.414 3 N N 2.247 120.992 118.700 0.074 0.000 2.399 3 N HA 0.014 4.754 4.740 -0.000 0.000 0.259 3 N C -0.248 175.294 175.510 0.054 0.000 1.160 3 N CA 0.241 53.329 53.050 0.063 0.000 0.946 3 N CB 0.356 38.870 38.487 0.046 0.000 1.156 3 N HN 0.341 nan 8.380 nan 0.000 0.489 4 R N 3.108 123.645 120.500 0.062 0.000 2.546 4 R HA 0.136 4.476 4.340 -0.000 0.000 0.320 4 R C 1.197 177.532 176.300 0.058 0.000 1.021 4 R CA -0.184 55.948 56.100 0.054 0.000 1.088 4 R CB -0.197 30.136 30.300 0.055 0.000 1.278 4 R HN 0.340 nan 8.270 nan 0.000 0.557 5 V N 1.155 121.102 119.914 0.055 0.000 2.392 5 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 5 V C 2.509 178.639 176.094 0.060 0.000 1.059 5 V CA 2.305 64.639 62.300 0.057 0.000 1.051 5 V CB -0.561 31.287 31.823 0.042 0.000 0.658 5 V HN 0.334 nan 8.190 nan 0.000 0.455 6 A N -0.459 122.389 122.820 0.046 0.000 1.978 6 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 6 A C 2.164 179.774 177.584 0.043 0.000 1.170 6 A CA 1.890 53.952 52.037 0.041 0.000 0.636 6 A CB -0.411 18.606 19.000 0.030 0.000 0.810 6 A HN 0.663 nan 8.150 nan 0.000 0.448 7 E N -0.382 119.844 120.200 0.043 0.000 2.072 7 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 7 E C 1.837 178.468 176.600 0.052 0.000 0.985 7 E CA 1.011 57.431 56.400 0.035 0.000 0.801 7 E CB -0.117 29.601 29.700 0.030 0.000 0.750 7 E HN 0.283 nan 8.360 nan 0.000 0.452 8 K N 1.033 121.492 120.400 0.099 0.000 2.148 8 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 8 K C 2.060 178.813 176.600 0.254 0.000 1.050 8 K CA 1.043 57.449 56.287 0.199 0.000 0.942 8 K CB -0.199 32.441 32.500 0.233 0.000 0.724 8 K HN 0.222 nan 8.250 nan 0.000 0.446 9 Q N 0.322 120.214 119.800 0.154 0.000 2.119 9 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 9 Q C 2.143 178.202 176.000 0.098 0.000 0.972 9 Q CA 1.276 57.160 55.803 0.136 0.000 0.847 9 Q CB -0.028 28.758 28.738 0.079 0.000 0.903 9 Q HN 0.218 nan 8.270 nan 0.000 0.433 10 K N 0.656 121.087 120.400 0.051 0.000 2.026 10 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 10 K C 2.094 178.673 176.600 -0.035 0.000 1.048 10 K CA 0.936 57.228 56.287 0.009 0.000 0.929 10 K CB -0.124 32.374 32.500 -0.003 0.000 0.713 10 K HN 0.108 nan 8.250 nan 0.000 0.439 11 L N 0.648 121.818 121.223 -0.088 0.000 2.012 11 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 11 L C 1.709 178.340 176.870 -0.399 0.000 1.073 11 L CA 1.791 56.469 54.840 -0.271 0.000 0.748 11 L CB -0.515 41.305 42.059 -0.398 0.000 0.891 11 L HN 0.139 nan 8.230 nan 0.000 0.431 12 F N -0.906 119.041 119.950 -0.005 0.000 2.780 12 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 12 F C 2.122 177.917 175.800 -0.008 0.000 1.146 12 F CA 0.452 58.447 58.000 -0.008 0.000 1.428 12 F CB -0.134 38.864 39.000 -0.003 0.000 1.115 12 F HN 0.233 nan 8.300 nan 0.000 0.583 13 Q N -0.188 119.662 119.800 0.082 0.000 2.247 13 Q HA 0.026 4.366 4.340 -0.000 0.000 0.211 13 Q C 0.386 176.392 176.000 0.010 0.000 0.861 13 Q CA -0.162 55.674 55.803 0.055 0.000 0.949 13 Q CB 0.410 29.179 28.738 0.052 0.000 1.115 13 Q HN 0.319 nan 8.270 nan 0.000 0.507 14 E N 2.210 122.394 120.200 -0.026 0.000 2.493 14 E HA -0.110 4.240 4.350 -0.000 0.000 0.255 14 E C -0.598 175.984 176.600 -0.030 0.000 0.999 14 E CA -0.120 56.255 56.400 -0.042 0.000 0.934 14 E CB 0.428 30.080 29.700 -0.080 0.000 0.940 14 E HN -0.035 nan 8.360 nan 0.000 0.473 15 D N 4.101 124.488 120.400 -0.021 0.000 2.541 15 D HA -0.026 4.614 4.640 -0.000 0.000 0.231 15 D C -0.067 176.219 176.300 -0.023 0.000 1.163 15 D CA 0.038 54.029 54.000 -0.016 0.000 1.077 15 D CB -0.393 40.401 40.800 -0.010 0.000 1.110 15 D HN 0.457 nan 8.370 nan 0.000 0.499 16 N N 0.818 119.500 118.700 -0.029 0.000 2.171 16 N HA 0.148 4.888 4.740 -0.000 0.000 0.212 16 N C 1.385 176.876 175.510 -0.032 0.000 1.184 16 N CA 0.091 53.120 53.050 -0.035 0.000 0.888 16 N CB 0.454 38.911 38.487 -0.050 0.000 1.038 16 N HN 0.185 nan 8.380 nan 0.000 0.517 17 G N 0.304 109.089 108.800 -0.025 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 -0.311 174.569 174.900 -0.034 0.000 0.979 17 G CA 0.471 45.558 45.100 -0.022 0.000 0.663 17 G HN 0.361 nan 8.290 nan 0.000 0.533 18 L N 2.204 123.399 121.223 -0.046 0.000 2.349 18 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 18 L C -1.030 175.796 176.870 -0.073 0.000 1.115 18 L CA -1.887 52.907 54.840 -0.076 0.000 0.820 18 L CB 0.751 42.758 42.059 -0.087 0.000 1.135 18 L HN 0.018 nan 8.230 nan 0.000 0.445 19 P HA -0.023 nan 4.420 nan 0.000 0.274 19 P C 0.837 178.075 177.300 -0.105 0.000 1.231 19 P CA -0.284 62.761 63.100 -0.091 0.000 0.790 19 P CB 1.562 33.206 31.700 -0.094 0.000 0.951 20 V N 2.617 122.548 119.914 0.029 0.000 2.439 20 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 20 V C 2.363 178.503 176.094 0.077 0.000 1.074 20 V CA 2.501 64.848 62.300 0.079 0.000 1.076 20 V CB -1.536 30.328 31.823 0.069 0.000 0.664 20 V HN 0.728 nan 8.190 nan 0.000 0.461 21 H N -1.327 117.754 119.070 0.019 0.000 2.559 21 H HA 0.047 4.603 4.556 -0.000 0.000 0.273 21 H C 1.515 176.855 175.328 0.020 0.000 1.000 21 H CA 1.210 57.266 56.048 0.013 0.000 1.195 21 H CB -0.109 29.642 29.762 -0.019 0.000 1.368 21 H HN 0.515 nan 8.280 nan 0.000 0.592 22 L N -0.188 120.840 121.223 -0.326 0.000 3.039 22 L HA 0.177 4.517 4.340 -0.000 0.000 0.269 22 L C 2.080 178.900 176.870 -0.083 0.000 1.169 22 L CA -0.060 54.647 54.840 -0.223 0.000 0.986 22 L CB 0.387 42.215 42.059 -0.387 0.000 1.377 22 L HN -0.000 nan 8.230 nan 0.000 0.575 23 K N 1.025 121.422 120.400 -0.004 0.000 2.442 23 K HA -0.039 4.281 4.320 -0.000 0.000 0.198 23 K C 1.848 178.403 176.600 -0.075 0.000 1.042 23 K CA 1.025 57.321 56.287 0.014 0.000 0.958 23 K CB 0.057 32.645 32.500 0.148 0.000 0.766 23 K HN 0.313 nan 8.250 nan 0.000 0.474 24 G N -0.323 108.546 108.800 0.114 0.000 2.511 24 G HA2 0.237 4.197 3.960 -0.000 0.000 0.217 24 G HA3 0.237 4.197 3.960 -0.000 0.000 0.217 24 G C 0.493 175.366 174.900 -0.045 0.000 1.133 24 G CA 0.420 45.550 45.100 0.050 0.000 0.792 24 G HN 0.559 nan 8.290 nan 0.000 0.539 25 G N -1.790 106.993 108.800 -0.027 0.000 2.325 25 G HA2 0.407 4.367 3.960 -0.000 0.000 0.285 25 G HA3 0.407 4.367 3.960 -0.000 0.000 0.285 25 G C 0.802 175.701 174.900 -0.003 0.000 1.303 25 G CA 0.263 45.343 45.100 -0.032 0.000 0.970 25 G HN 0.894 nan 8.290 nan 0.000 0.490 26 A N -1.024 121.796 122.820 -0.000 0.000 2.024 26 A HA 0.117 4.437 4.320 -0.000 0.000 0.220 26 A C 2.459 180.063 177.584 0.034 0.000 1.164 26 A CA 3.156 55.202 52.037 0.014 0.000 0.643 26 A CB -0.988 18.017 19.000 0.009 0.000 0.806 26 A HN 1.359 nan 8.150 nan 0.000 0.451 27 T N 0.230 114.806 114.554 0.037 0.000 2.821 27 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 27 T C 1.419 176.164 174.700 0.074 0.000 1.046 27 T CA 1.471 63.601 62.100 0.051 0.000 1.139 27 T CB -0.393 68.505 68.868 0.049 0.000 0.871 27 T HN 0.489 nan 8.240 nan 0.000 0.454 28 D N 1.356 121.804 120.400 0.080 0.000 2.123 28 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 28 D C 2.172 178.559 176.300 0.145 0.000 0.992 28 D CA 0.835 54.900 54.000 0.108 0.000 0.833 28 D CB -0.457 40.393 40.800 0.083 0.000 0.954 28 D HN 0.406 nan 8.370 nan 0.000 0.455 29 N N 0.378 119.145 118.700 0.111 0.000 2.120 29 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 29 N C 2.118 177.739 175.510 0.186 0.000 1.024 29 N CA 0.706 53.851 53.050 0.157 0.000 0.852 29 N CB -0.012 38.529 38.487 0.089 0.000 1.003 29 N HN 0.249 nan 8.380 nan 0.000 0.424 30 I N 0.890 121.528 120.570 0.113 0.000 2.179 30 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 30 I C 2.356 178.520 176.117 0.077 0.000 1.088 30 I CA 0.693 62.041 61.300 0.080 0.000 1.357 30 I CB -0.214 37.817 38.000 0.052 0.000 1.051 30 I HN 0.058 nan 8.210 nan 0.000 0.409 31 L N 0.288 121.568 121.223 0.095 0.000 2.042 31 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 31 L C 2.494 179.423 176.870 0.099 0.000 1.076 31 L CA 1.916 56.807 54.840 0.085 0.000 0.749 31 L CB -1.048 41.068 42.059 0.096 0.000 0.893 31 L HN 0.296 nan 8.230 nan 0.000 0.432 32 Y N 0.370 120.705 120.300 0.057 0.000 2.145 32 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 32 Y C 2.650 178.578 175.900 0.045 0.000 1.145 32 Y CA 1.892 60.031 58.100 0.066 0.000 1.148 32 Y CB -0.299 38.230 38.460 0.114 0.000 0.981 32 Y HN 0.119 nan 8.280 nan 0.000 0.507 33 R N -0.533 119.852 120.500 -0.191 0.000 2.120 33 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 33 R C 2.214 178.401 176.300 -0.187 0.000 1.123 33 R CA 1.415 57.360 56.100 -0.257 0.000 0.975 33 R CB -0.519 29.756 30.300 -0.042 0.000 0.866 33 R HN 0.293 nan 8.270 nan 0.000 0.446 34 V N 0.357 120.211 119.914 -0.101 0.000 2.307 34 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 34 V C 2.075 178.115 176.094 -0.089 0.000 1.045 34 V CA 2.153 64.411 62.300 -0.070 0.000 1.024 34 V CB -0.449 31.358 31.823 -0.027 0.000 0.651 34 V HN 0.394 nan 8.190 nan 0.000 0.449 35 T N -0.185 114.309 114.554 -0.100 0.000 2.674 35 T HA -0.271 4.079 4.350 -0.000 0.000 0.265 35 T C 1.894 176.517 174.700 -0.128 0.000 1.039 35 T CA 2.170 64.219 62.100 -0.086 0.000 1.150 35 T CB -0.348 68.489 68.868 -0.051 0.000 0.864 35 T HN 0.286 nan 8.240 nan 0.000 0.427 36 M N 1.264 120.713 119.600 -0.253 0.000 2.159 36 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 36 M C 2.195 178.407 176.300 -0.147 0.000 1.063 36 M CA 1.491 56.646 55.300 -0.243 0.000 1.110 36 M CB -0.954 31.361 32.600 -0.474 0.000 1.374 36 M HN 0.131 nan 8.290 nan 0.000 0.411 37 T N 0.429 114.898 114.554 -0.142 0.000 2.777 37 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 37 T C 1.786 176.453 174.700 -0.055 0.000 1.040 37 T CA 1.478 63.527 62.100 -0.085 0.000 1.141 37 T CB -0.325 68.496 68.868 -0.078 0.000 0.868 37 T HN 0.362 nan 8.240 nan 0.000 0.444 38 L N 0.345 121.536 121.223 -0.053 0.000 2.046 38 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 38 L C 2.884 179.747 176.870 -0.012 0.000 1.077 38 L CA 0.889 55.711 54.840 -0.029 0.000 0.747 38 L CB -0.666 41.377 42.059 -0.026 0.000 0.896 38 L HN 0.392 nan 8.230 nan 0.000 0.432 39 C N -0.170 119.116 119.300 -0.022 0.000 2.436 39 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 39 C C 2.744 177.738 174.990 0.007 0.000 1.241 39 C CA 0.528 59.542 59.018 -0.006 0.000 1.721 39 C CB -0.739 26.991 27.740 -0.017 0.000 2.043 39 C HN 0.416 nan 8.230 nan 0.000 0.472 40 L N 0.691 121.911 121.223 -0.006 0.000 2.056 40 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 40 L C 2.841 179.725 176.870 0.025 0.000 1.078 40 L CA 1.745 56.590 54.840 0.008 0.000 0.749 40 L CB -1.272 40.784 42.059 -0.005 0.000 0.901 40 L HN 0.508 nan 8.230 nan 0.000 0.433 41 G N -0.117 108.692 108.800 0.014 0.000 2.421 41 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 41 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 41 G C 1.598 176.543 174.900 0.074 0.000 1.171 41 G CA 0.735 45.849 45.100 0.024 0.000 0.775 41 G HN 0.477 nan 8.290 nan 0.000 0.543 42 G N -0.005 108.839 108.800 0.074 0.000 2.432 42 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 42 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 42 G C 1.810 176.800 174.900 0.150 0.000 1.135 42 G CA 1.700 46.882 45.100 0.138 0.000 0.767 42 G HN 0.395 nan 8.290 nan 0.000 0.550 43 T N 1.174 115.785 114.554 0.094 0.000 2.857 43 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 43 T C 2.414 177.172 174.700 0.096 0.000 1.048 43 T CA 0.576 62.722 62.100 0.077 0.000 1.139 43 T CB -0.127 68.771 68.868 0.050 0.000 0.874 43 T HN 0.149 nan 8.240 nan 0.000 0.455 44 L N -0.183 121.107 121.223 0.112 0.000 2.046 44 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 44 L C 2.410 179.405 176.870 0.209 0.000 1.077 44 L CA 1.378 56.295 54.840 0.129 0.000 0.747 44 L CB -0.551 41.569 42.059 0.102 0.000 0.896 44 L HN 0.253 nan 8.230 nan 0.000 0.432 45 Y N 0.995 121.341 120.300 0.077 0.000 2.224 45 Y HA -0.279 4.271 4.550 -0.000 0.000 0.289 45 Y C 2.913 178.906 175.900 0.155 0.000 1.146 45 Y CA 1.265 59.436 58.100 0.118 0.000 1.182 45 Y CB -0.468 38.030 38.460 0.062 0.000 0.983 45 Y HN 0.277 nan 8.280 nan 0.000 0.524 46 S N -0.330 115.367 115.700 -0.005 0.000 2.402 46 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 46 S C 2.064 176.634 174.600 -0.050 0.000 1.021 46 S CA 1.338 59.471 58.200 -0.113 0.000 0.974 46 S CB -0.988 62.194 63.200 -0.030 0.000 0.800 46 S HN 0.508 nan 8.310 nan 0.000 0.484 47 L N -0.351 120.894 121.223 0.037 0.000 2.056 47 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 47 L C 2.675 179.592 176.870 0.078 0.000 1.078 47 L CA 1.829 56.704 54.840 0.059 0.000 0.749 47 L CB -0.732 41.380 42.059 0.087 0.000 0.901 47 L HN 0.375 nan 8.230 nan 0.000 0.433 48 Y N 0.230 120.545 120.300 0.026 0.000 2.181 48 Y HA -0.295 4.255 4.550 -0.000 0.000 0.288 48 Y C 2.643 178.578 175.900 0.059 0.000 1.146 48 Y CA 1.389 59.525 58.100 0.060 0.000 1.164 48 Y CB -0.686 37.829 38.460 0.092 0.000 0.982 48 Y HN 0.136 nan 8.280 nan 0.000 0.515 49 C N 0.618 119.736 119.300 -0.303 0.000 2.425 49 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 49 C C 2.866 177.813 174.990 -0.072 0.000 1.280 49 C CA 1.096 59.945 59.018 -0.282 0.000 1.744 49 C CB -1.570 25.986 27.740 -0.308 0.000 1.989 49 C HN 0.715 nan 8.230 nan 0.000 0.491 50 L N 1.435 122.622 121.223 -0.061 0.000 2.056 50 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 50 L C 2.447 179.324 176.870 0.012 0.000 1.078 50 L CA 2.428 57.259 54.840 -0.015 0.000 0.749 50 L CB -1.477 40.575 42.059 -0.013 0.000 0.901 50 L HN 0.425 nan 8.230 nan 0.000 0.433 51 G N -0.871 107.940 108.800 0.018 0.000 2.422 51 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 51 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 51 G C 1.279 176.290 174.900 0.185 0.000 1.146 51 G CA 0.677 45.843 45.100 0.110 0.000 0.769 51 G HN 0.610 nan 8.290 nan 0.000 0.547 52 W N 1.617 122.824 121.300 -0.155 0.000 2.379 52 W HA 0.169 4.829 4.660 -0.000 0.000 0.307 52 W C 2.671 179.276 176.519 0.143 0.000 1.200 52 W CA 1.918 59.231 57.345 -0.053 0.000 1.297 52 W CB -0.238 29.041 29.460 -0.302 0.000 1.140 52 W HN 0.203 nan 8.180 nan 0.000 0.507 53 A N -0.547 122.295 122.820 0.036 0.000 2.121 53 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 53 A C 1.938 179.400 177.584 -0.203 0.000 1.154 53 A CA 1.733 53.691 52.037 -0.132 0.000 0.679 53 A CB -0.938 18.064 19.000 0.004 0.000 0.795 53 A HN 0.219 nan 8.150 nan 0.000 0.458 54 S N -0.976 114.618 115.700 -0.177 0.000 2.447 54 S HA 0.115 4.585 4.470 -0.000 0.000 0.233 54 S C -0.017 174.123 174.600 -0.766 0.000 1.006 54 S CA 0.497 58.452 58.200 -0.408 0.000 0.957 54 S CB -0.276 62.683 63.200 -0.401 0.000 0.773 54 S HN 0.477 nan 8.310 nan 0.000 0.507 55 F N 1.919 121.680 119.950 -0.315 0.000 2.480 55 F HA 0.435 4.962 4.527 -0.000 0.000 0.329 55 F C -2.263 173.099 175.800 -0.729 0.000 1.091 55 F CA -2.767 54.989 58.000 -0.407 0.000 0.972 55 F CB 0.957 39.767 39.000 -0.317 0.000 1.150 55 F HN -0.147 nan 8.300 nan 0.000 0.467 56 P HA 0.111 nan 4.420 nan 0.000 0.271 56 P C -0.821 176.117 177.300 -0.603 0.000 1.218 56 P CA -0.083 62.747 63.100 -0.450 0.000 0.780 56 P CB 0.722 32.294 31.700 -0.212 0.000 0.901 57 H N 0.703 119.699 119.070 -0.124 0.000 2.467 57 H HA 0.170 4.726 4.556 -0.000 0.000 0.275 57 H C 0.336 175.640 175.328 -0.040 0.000 1.131 57 H CA -0.711 55.286 56.048 -0.084 0.000 0.989 57 H CB 0.131 29.820 29.762 -0.123 0.000 1.696 57 H HN 0.227 nan 8.280 nan 0.000 0.574 58 K N 0.000 120.394 120.400 -0.009 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 58 K CB 0.000 32.500 32.500 0.001 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543