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 2occ_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 0.006 0.000 0.967 1 F CA 0.000 58.003 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 0.192 120.539 120.200 0.244 0.000 2.266 2 E HA 0.358 4.708 4.350 -0.000 0.000 0.268 2 E C -1.169 175.500 176.600 0.114 0.000 0.879 2 E CA -0.940 55.534 56.400 0.124 0.000 0.762 2 E CB 1.639 31.381 29.700 0.071 0.000 1.199 2 E HN 0.322 nan 8.360 nan 0.000 0.422 3 N N 2.721 121.467 118.700 0.076 0.000 2.399 3 N HA 0.013 4.753 4.740 -0.000 0.000 0.259 3 N C -0.274 175.269 175.510 0.055 0.000 1.160 3 N CA -0.132 52.954 53.050 0.060 0.000 0.946 3 N CB 0.455 38.967 38.487 0.041 0.000 1.156 3 N HN 0.483 nan 8.380 nan 0.000 0.489 4 R N 3.017 123.555 120.500 0.062 0.000 2.613 4 R HA 0.070 4.410 4.340 -0.000 0.000 0.361 4 R C 0.919 177.254 176.300 0.057 0.000 1.072 4 R CA -0.130 56.003 56.100 0.055 0.000 1.089 4 R CB -1.190 29.145 30.300 0.057 0.000 1.343 4 R HN 0.294 nan 8.270 nan 0.000 0.571 5 V N -0.932 119.014 119.914 0.052 0.000 2.667 5 V HA 0.042 4.162 4.120 -0.000 0.000 0.252 5 V C 2.114 178.243 176.094 0.058 0.000 1.065 5 V CA 1.610 63.942 62.300 0.054 0.000 1.083 5 V CB -0.226 31.620 31.823 0.038 0.000 0.692 5 V HN 0.281 nan 8.190 nan 0.000 0.468 6 A N 0.237 123.085 122.820 0.046 0.000 1.933 6 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 6 A C 2.112 179.723 177.584 0.046 0.000 1.175 6 A CA 1.884 53.946 52.037 0.042 0.000 0.628 6 A CB -0.586 18.432 19.000 0.031 0.000 0.814 6 A HN 0.694 nan 8.150 nan 0.000 0.444 7 E N -0.486 119.741 120.200 0.045 0.000 2.077 7 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 7 E C 2.076 178.710 176.600 0.057 0.000 0.989 7 E CA 1.380 57.802 56.400 0.038 0.000 0.800 7 E CB -0.106 29.614 29.700 0.033 0.000 0.746 7 E HN 0.407 nan 8.360 nan 0.000 0.452 8 K N 0.988 121.450 120.400 0.103 0.000 2.057 8 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 8 K C 2.086 178.844 176.600 0.263 0.000 1.049 8 K CA 1.303 57.715 56.287 0.209 0.000 0.931 8 K CB -0.119 32.509 32.500 0.214 0.000 0.714 8 K HN 0.103 nan 8.250 nan 0.000 0.440 9 Q N 0.009 119.906 119.800 0.162 0.000 2.096 9 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 9 Q C 1.947 178.012 176.000 0.109 0.000 0.982 9 Q CA 1.540 57.426 55.803 0.139 0.000 0.850 9 Q CB -0.161 28.624 28.738 0.078 0.000 0.901 9 Q HN 0.026 nan 8.270 nan 0.000 0.422 10 K N 1.203 121.639 120.400 0.061 0.000 2.001 10 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 10 K C 1.831 178.411 176.600 -0.033 0.000 1.048 10 K CA 0.994 57.289 56.287 0.015 0.000 0.932 10 K CB -0.710 31.791 32.500 0.002 0.000 0.715 10 K HN 0.152 nan 8.250 nan 0.000 0.437 11 L N -0.024 121.148 121.223 -0.084 0.000 2.043 11 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 11 L C 1.889 178.499 176.870 -0.434 0.000 1.075 11 L CA 1.838 56.513 54.840 -0.275 0.000 0.752 11 L CB -0.532 41.296 42.059 -0.385 0.000 0.891 11 L HN 0.184 nan 8.230 nan 0.000 0.432 12 F N -0.892 119.055 119.950 -0.005 0.000 2.512 12 F HA 0.029 4.556 4.527 -0.000 0.000 0.296 12 F C 2.380 178.174 175.800 -0.008 0.000 1.110 12 F CA 0.703 58.698 58.000 -0.008 0.000 1.446 12 F CB -0.318 38.680 39.000 -0.004 0.000 1.092 12 F HN 0.180 nan 8.300 nan 0.000 0.554 13 Q N -0.019 119.837 119.800 0.094 0.000 2.392 13 Q HA -0.022 4.318 4.340 -0.000 0.000 0.203 13 Q C 0.391 176.399 176.000 0.014 0.000 0.917 13 Q CA -0.070 55.769 55.803 0.059 0.000 0.939 13 Q CB 0.121 28.890 28.738 0.053 0.000 1.063 13 Q HN 0.324 nan 8.270 nan 0.000 0.516 14 E N 2.094 122.281 120.200 -0.021 0.000 2.498 14 E HA -0.098 4.252 4.350 -0.000 0.000 0.252 14 E C -0.658 175.925 176.600 -0.029 0.000 1.025 14 E CA -0.226 56.152 56.400 -0.038 0.000 0.938 14 E CB 0.360 30.015 29.700 -0.076 0.000 0.947 14 E HN 0.052 nan 8.360 nan 0.000 0.478 15 D N 4.290 124.679 120.400 -0.018 0.000 2.662 15 D HA -0.063 4.577 4.640 -0.000 0.000 0.228 15 D C 0.262 176.549 176.300 -0.022 0.000 1.090 15 D CA 0.257 54.248 54.000 -0.014 0.000 1.118 15 D CB -0.296 40.499 40.800 -0.009 0.000 1.129 15 D HN 0.436 nan 8.370 nan 0.000 0.472 16 N N -0.660 118.022 118.700 -0.030 0.000 2.235 16 N HA 0.081 4.821 4.740 -0.000 0.000 0.209 16 N C 1.311 176.801 175.510 -0.033 0.000 1.122 16 N CA -0.053 52.976 53.050 -0.036 0.000 0.845 16 N CB 0.475 38.931 38.487 -0.052 0.000 1.004 16 N HN 0.153 nan 8.380 nan 0.000 0.499 17 G N 0.065 108.851 108.800 -0.025 0.000 2.180 17 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 17 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 17 G C -0.338 174.542 174.900 -0.033 0.000 0.989 17 G CA 0.561 45.647 45.100 -0.022 0.000 0.692 17 G HN 0.400 nan 8.290 nan 0.000 0.526 18 L N 1.718 122.914 121.223 -0.045 0.000 2.334 18 L HA 0.436 4.776 4.340 -0.000 0.000 0.277 18 L C -1.202 175.625 176.870 -0.072 0.000 1.075 18 L CA -2.108 52.688 54.840 -0.074 0.000 0.804 18 L CB 1.250 43.256 42.059 -0.088 0.000 1.174 18 L HN -0.013 nan 8.230 nan 0.000 0.438 19 P HA -0.014 nan 4.420 nan 0.000 0.274 19 P C 0.806 178.054 177.300 -0.086 0.000 1.231 19 P CA -0.280 62.770 63.100 -0.084 0.000 0.790 19 P CB 1.625 33.269 31.700 -0.093 0.000 0.951 20 V N 2.345 122.277 119.914 0.030 0.000 2.439 20 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 20 V C 2.353 178.496 176.094 0.083 0.000 1.074 20 V CA 2.472 64.821 62.300 0.082 0.000 1.076 20 V CB -1.570 30.296 31.823 0.073 0.000 0.664 20 V HN 0.730 nan 8.190 nan 0.000 0.461 21 H N -1.320 117.749 119.070 -0.002 0.000 2.559 21 H HA 0.055 4.611 4.556 -0.000 0.000 0.273 21 H C 1.522 176.843 175.328 -0.012 0.000 1.000 21 H CA 1.230 57.267 56.048 -0.018 0.000 1.195 21 H CB -0.087 29.631 29.762 -0.075 0.000 1.368 21 H HN 0.517 nan 8.280 nan 0.000 0.592 22 L N -0.321 120.699 121.223 -0.338 0.000 2.878 22 L HA 0.170 4.510 4.340 -0.000 0.000 0.253 22 L C 2.247 179.064 176.870 -0.088 0.000 1.135 22 L CA -0.068 54.630 54.840 -0.236 0.000 0.943 22 L CB 0.291 42.118 42.059 -0.387 0.000 1.307 22 L HN -0.005 nan 8.230 nan 0.000 0.545 23 K N 1.176 121.560 120.400 -0.027 0.000 2.360 23 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 23 K C 1.867 178.408 176.600 -0.099 0.000 1.046 23 K CA 1.231 57.507 56.287 -0.017 0.000 0.940 23 K CB -0.043 32.517 32.500 0.100 0.000 0.748 23 K HN 0.344 nan 8.250 nan 0.000 0.465 24 G N -0.481 108.375 108.800 0.095 0.000 2.534 24 G HA2 0.197 4.157 3.960 -0.000 0.000 0.217 24 G HA3 0.197 4.157 3.960 -0.000 0.000 0.217 24 G C 0.530 175.410 174.900 -0.034 0.000 1.128 24 G CA 0.511 45.647 45.100 0.060 0.000 0.784 24 G HN 0.569 nan 8.290 nan 0.000 0.542 25 G N -1.534 107.248 108.800 -0.030 0.000 2.288 25 G HA2 0.409 4.369 3.960 -0.000 0.000 0.227 25 G HA3 0.409 4.369 3.960 -0.000 0.000 0.227 25 G C 0.646 175.543 174.900 -0.006 0.000 1.339 25 G CA 0.260 45.342 45.100 -0.030 0.000 1.057 25 G HN 0.833 nan 8.290 nan 0.000 0.470 26 A N -0.943 121.879 122.820 0.004 0.000 2.095 26 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 26 A C 2.281 179.886 177.584 0.035 0.000 1.162 26 A CA 2.487 54.534 52.037 0.016 0.000 0.753 26 A CB -0.634 18.372 19.000 0.009 0.000 0.840 26 A HN 1.471 nan 8.150 nan 0.000 0.468 27 T N -0.682 113.896 114.554 0.040 0.000 2.951 27 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 27 T C 1.170 175.916 174.700 0.076 0.000 1.073 27 T CA 1.192 63.323 62.100 0.052 0.000 1.134 27 T CB -0.307 68.590 68.868 0.049 0.000 0.884 27 T HN 0.323 nan 8.240 nan 0.000 0.479 28 D N 1.482 121.931 120.400 0.081 0.000 2.123 28 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 28 D C 2.160 178.552 176.300 0.154 0.000 0.992 28 D CA 0.729 54.795 54.000 0.109 0.000 0.833 28 D CB -0.476 40.373 40.800 0.081 0.000 0.954 28 D HN 0.315 nan 8.370 nan 0.000 0.455 29 N N 0.465 119.239 118.700 0.123 0.000 2.084 29 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 29 N C 2.112 177.727 175.510 0.175 0.000 1.030 29 N CA 1.151 54.305 53.050 0.173 0.000 0.849 29 N CB 0.135 38.683 38.487 0.103 0.000 1.012 29 N HN 0.271 nan 8.380 nan 0.000 0.423 30 I N -0.402 120.230 120.570 0.104 0.000 2.179 30 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 30 I C 2.269 178.429 176.117 0.072 0.000 1.088 30 I CA 1.206 62.548 61.300 0.069 0.000 1.357 30 I CB -0.665 37.361 38.000 0.043 0.000 1.051 30 I HN 0.027 nan 8.210 nan 0.000 0.409 31 L N -0.529 120.752 121.223 0.097 0.000 2.013 31 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 31 L C 2.792 179.737 176.870 0.124 0.000 1.073 31 L CA 2.133 57.031 54.840 0.097 0.000 0.753 31 L CB -0.823 41.303 42.059 0.112 0.000 0.890 31 L HN 0.448 nan 8.230 nan 0.000 0.432 32 Y N 0.997 121.334 120.300 0.061 0.000 2.128 32 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 32 Y C 2.693 178.622 175.900 0.049 0.000 1.154 32 Y CA 1.579 59.722 58.100 0.072 0.000 1.149 32 Y CB -0.341 38.195 38.460 0.126 0.000 0.976 32 Y HN 0.018 nan 8.280 nan 0.000 0.505 33 R N -0.700 119.666 120.500 -0.224 0.000 2.115 33 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 33 R C 2.227 178.411 176.300 -0.194 0.000 1.111 33 R CA 1.319 57.228 56.100 -0.319 0.000 0.976 33 R CB -0.525 29.703 30.300 -0.120 0.000 0.870 33 R HN 0.292 nan 8.270 nan 0.000 0.445 34 V N 0.619 120.477 119.914 -0.094 0.000 2.307 34 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 34 V C 2.137 178.191 176.094 -0.067 0.000 1.045 34 V CA 2.163 64.429 62.300 -0.058 0.000 1.024 34 V CB -0.501 31.311 31.823 -0.017 0.000 0.651 34 V HN 0.385 nan 8.190 nan 0.000 0.449 35 T N -0.072 114.444 114.554 -0.063 0.000 2.622 35 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 35 T C 1.980 176.630 174.700 -0.084 0.000 1.047 35 T CA 1.658 63.732 62.100 -0.044 0.000 1.159 35 T CB -0.336 68.537 68.868 0.008 0.000 0.863 35 T HN 0.165 nan 8.240 nan 0.000 0.422 36 M N 1.281 120.768 119.600 -0.189 0.000 2.149 36 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 36 M C 2.454 178.684 176.300 -0.118 0.000 1.064 36 M CA 1.494 56.683 55.300 -0.186 0.000 1.102 36 M CB -1.693 30.687 32.600 -0.367 0.000 1.369 36 M HN 0.283 nan 8.290 nan 0.000 0.408 37 T N 1.148 115.631 114.554 -0.118 0.000 2.770 37 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 37 T C 2.032 176.707 174.700 -0.041 0.000 1.039 37 T CA 0.909 62.965 62.100 -0.073 0.000 1.142 37 T CB -0.193 68.633 68.868 -0.071 0.000 0.868 37 T HN 0.305 nan 8.240 nan 0.000 0.435 38 L N 0.489 121.691 121.223 -0.036 0.000 2.046 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 38 L C 2.884 179.754 176.870 0.000 0.000 1.077 38 L CA 0.953 55.785 54.840 -0.014 0.000 0.747 38 L CB -0.686 41.367 42.059 -0.009 0.000 0.896 38 L HN 0.397 nan 8.230 nan 0.000 0.432 39 C N -0.217 119.079 119.300 -0.007 0.000 2.432 39 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 39 C C 2.733 177.731 174.990 0.013 0.000 1.249 39 C CA 0.496 59.517 59.018 0.006 0.000 1.725 39 C CB -0.776 26.964 27.740 -0.000 0.000 2.028 39 C HN 0.426 nan 8.230 nan 0.000 0.477 40 L N 0.726 121.950 121.223 0.000 0.000 2.056 40 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 40 L C 2.855 179.739 176.870 0.024 0.000 1.078 40 L CA 1.749 56.594 54.840 0.009 0.000 0.749 40 L CB -1.345 40.711 42.059 -0.005 0.000 0.901 40 L HN 0.488 nan 8.230 nan 0.000 0.433 41 G N 0.042 108.851 108.800 0.016 0.000 2.433 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 1.608 176.554 174.900 0.076 0.000 1.186 41 G CA 0.744 45.860 45.100 0.027 0.000 0.779 41 G HN 0.466 nan 8.290 nan 0.000 0.543 42 G N 0.025 108.872 108.800 0.077 0.000 2.442 42 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 42 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 42 G C 1.817 176.793 174.900 0.127 0.000 1.141 42 G CA 1.746 46.924 45.100 0.130 0.000 0.763 42 G HN 0.402 nan 8.290 nan 0.000 0.554 43 T N 1.067 115.670 114.554 0.081 0.000 2.867 43 T HA 0.050 4.400 4.350 -0.000 0.000 0.268 43 T C 2.388 177.140 174.700 0.086 0.000 1.057 43 T CA 0.576 62.715 62.100 0.065 0.000 1.136 43 T CB -0.087 68.807 68.868 0.044 0.000 0.874 43 T HN 0.160 nan 8.240 nan 0.000 0.466 44 L N -0.355 120.931 121.223 0.105 0.000 2.072 44 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 44 L C 2.400 179.395 176.870 0.207 0.000 1.079 44 L CA 1.183 56.096 54.840 0.123 0.000 0.752 44 L CB -0.541 41.572 42.059 0.090 0.000 0.906 44 L HN 0.220 nan 8.230 nan 0.000 0.436 45 Y N 0.585 120.924 120.300 0.064 0.000 2.128 45 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 45 Y C 2.962 178.947 175.900 0.141 0.000 1.154 45 Y CA 1.306 59.467 58.100 0.103 0.000 1.149 45 Y CB -0.693 37.800 38.460 0.055 0.000 0.976 45 Y HN 0.150 nan 8.280 nan 0.000 0.505 46 S N -0.334 115.365 115.700 -0.001 0.000 2.365 46 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 46 S C 2.075 176.653 174.600 -0.037 0.000 1.039 46 S CA 1.589 59.726 58.200 -0.106 0.000 1.033 46 S CB -0.651 62.531 63.200 -0.031 0.000 0.887 46 S HN 0.356 nan 8.310 nan 0.000 0.447 47 L N 0.757 122.011 121.223 0.052 0.000 2.083 47 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 47 L C 2.210 179.152 176.870 0.121 0.000 1.083 47 L CA 1.859 56.746 54.840 0.079 0.000 0.752 47 L CB -1.639 40.480 42.059 0.100 0.000 0.899 47 L HN 0.583 nan 8.230 nan 0.000 0.433 48 Y N -0.537 119.791 120.300 0.047 0.000 2.114 48 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 48 Y C 2.707 178.659 175.900 0.086 0.000 1.143 48 Y CA 1.682 59.835 58.100 0.088 0.000 1.135 48 Y CB -0.851 37.687 38.460 0.131 0.000 0.980 48 Y HN 0.192 nan 8.280 nan 0.000 0.499 49 C N 0.909 120.060 119.300 -0.248 0.000 2.401 49 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 49 C C 2.886 177.824 174.990 -0.087 0.000 1.233 49 C CA 1.185 60.019 59.018 -0.306 0.000 1.753 49 C CB -1.666 25.869 27.740 -0.343 0.000 2.029 49 C HN 0.741 nan 8.230 nan 0.000 0.478 50 L N 1.653 122.849 121.223 -0.046 0.000 2.042 50 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 50 L C 2.421 179.325 176.870 0.057 0.000 1.076 50 L CA 2.647 57.493 54.840 0.010 0.000 0.749 50 L CB -1.632 40.433 42.059 0.010 0.000 0.893 50 L HN 0.425 nan 8.230 nan 0.000 0.432 51 G N -1.026 107.818 108.800 0.074 0.000 2.422 51 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 51 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 51 G C 1.282 176.341 174.900 0.265 0.000 1.146 51 G CA 0.690 45.898 45.100 0.179 0.000 0.769 51 G HN 0.635 nan 8.290 nan 0.000 0.547 52 W N 1.465 122.692 121.300 -0.122 0.000 2.413 52 W HA 0.170 4.830 4.660 -0.000 0.000 0.315 52 W C 2.760 179.361 176.519 0.137 0.000 1.186 52 W CA 2.098 59.381 57.345 -0.104 0.000 1.326 52 W CB -0.253 28.918 29.460 -0.483 0.000 1.153 52 W HN 0.200 nan 8.180 nan 0.000 0.489 53 A N 0.155 123.121 122.820 0.242 0.000 2.024 53 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 53 A C 1.945 179.519 177.584 -0.017 0.000 1.164 53 A CA 2.303 54.399 52.037 0.098 0.000 0.643 53 A CB -1.452 17.651 19.000 0.171 0.000 0.806 53 A HN 0.401 nan 8.150 nan 0.000 0.451 54 S N -1.435 114.252 115.700 -0.021 0.000 2.547 54 S HA 0.130 4.600 4.470 -0.000 0.000 0.235 54 S C 0.179 174.478 174.600 -0.502 0.000 0.980 54 S CA 0.057 58.118 58.200 -0.232 0.000 0.941 54 S CB -0.495 62.542 63.200 -0.273 0.000 0.763 54 S HN 0.271 nan 8.310 nan 0.000 0.532 55 F N 2.884 122.731 119.950 -0.172 0.000 2.450 55 F HA 0.482 5.009 4.527 -0.000 0.000 0.332 55 F C -2.363 173.131 175.800 -0.510 0.000 1.093 55 F CA -2.869 54.941 58.000 -0.317 0.000 1.003 55 F CB 0.980 39.772 39.000 -0.346 0.000 1.151 55 F HN -0.143 nan 8.300 nan 0.000 0.474 56 P HA -0.023 nan 4.420 nan 0.000 0.260 56 P C -1.120 175.875 177.300 -0.509 0.000 1.207 56 P CA 0.414 63.336 63.100 -0.297 0.000 0.780 56 P CB -0.110 31.480 31.700 -0.184 0.000 0.789 57 H N 2.350 121.278 119.070 -0.235 0.000 2.638 57 H HA 0.368 4.924 4.556 -0.000 0.000 0.303 57 H C 0.310 175.571 175.328 -0.111 0.000 1.034 57 H CA -0.451 55.435 56.048 -0.270 0.000 1.225 57 H CB 1.040 30.404 29.762 -0.665 0.000 1.394 57 H HN 0.200 nan 8.280 nan 0.000 0.477 58 K N 0.000 120.423 120.400 0.038 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.318 56.287 0.052 0.000 0.838 58 K CB 0.000 32.507 32.500 0.012 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543