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_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 0.465 120.781 120.200 0.194 0.000 2.277 2 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 2 E C -1.202 175.462 176.600 0.108 0.000 0.901 2 E CA -1.186 55.281 56.400 0.111 0.000 0.782 2 E CB 1.878 31.614 29.700 0.060 0.000 1.228 2 E HN 0.437 nan 8.360 nan 0.000 0.424 3 N N 2.376 121.120 118.700 0.074 0.000 2.406 3 N HA 0.007 4.747 4.740 -0.000 0.000 0.265 3 N C -0.440 175.102 175.510 0.053 0.000 1.203 3 N CA 0.327 53.412 53.050 0.058 0.000 0.945 3 N CB 0.330 38.842 38.487 0.042 0.000 1.165 3 N HN 0.360 nan 8.380 nan 0.000 0.485 4 R N 3.263 123.799 120.500 0.060 0.000 2.652 4 R HA 0.145 4.485 4.340 -0.000 0.000 0.372 4 R C 1.054 177.389 176.300 0.057 0.000 1.104 4 R CA -0.231 55.901 56.100 0.055 0.000 1.072 4 R CB -0.011 30.325 30.300 0.060 0.000 1.367 4 R HN 0.333 nan 8.270 nan 0.000 0.577 5 V N 0.910 120.855 119.914 0.052 0.000 2.343 5 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 5 V C 2.526 178.656 176.094 0.059 0.000 1.051 5 V CA 2.350 64.683 62.300 0.055 0.000 1.036 5 V CB -0.500 31.346 31.823 0.039 0.000 0.654 5 V HN 0.380 nan 8.190 nan 0.000 0.451 6 A N -0.463 122.384 122.820 0.045 0.000 1.978 6 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 6 A C 2.162 179.770 177.584 0.039 0.000 1.170 6 A CA 2.023 54.084 52.037 0.039 0.000 0.636 6 A CB -0.446 18.570 19.000 0.028 0.000 0.810 6 A HN 0.663 nan 8.150 nan 0.000 0.448 7 E N -0.457 119.766 120.200 0.038 0.000 2.047 7 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 7 E C 1.926 178.546 176.600 0.035 0.000 0.987 7 E CA 1.050 57.465 56.400 0.026 0.000 0.799 7 E CB -0.118 29.596 29.700 0.023 0.000 0.752 7 E HN 0.279 nan 8.360 nan 0.000 0.449 8 K N 1.041 121.491 120.400 0.084 0.000 2.097 8 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 8 K C 2.076 178.821 176.600 0.242 0.000 1.049 8 K CA 1.163 57.556 56.287 0.177 0.000 0.933 8 K CB -0.267 32.372 32.500 0.232 0.000 0.717 8 K HN 0.233 nan 8.250 nan 0.000 0.442 9 Q N 0.286 120.178 119.800 0.154 0.000 2.124 9 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 9 Q C 2.160 178.216 176.000 0.095 0.000 0.977 9 Q CA 1.316 57.202 55.803 0.138 0.000 0.850 9 Q CB -0.062 28.725 28.738 0.081 0.000 0.901 9 Q HN 0.227 nan 8.270 nan 0.000 0.429 10 K N 0.632 121.058 120.400 0.043 0.000 2.057 10 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 10 K C 2.084 178.657 176.600 -0.045 0.000 1.050 10 K CA 0.832 57.121 56.287 0.003 0.000 0.935 10 K CB -0.089 32.406 32.500 -0.008 0.000 0.715 10 K HN 0.104 nan 8.250 nan 0.000 0.439 11 L N 0.556 121.713 121.223 -0.109 0.000 2.046 11 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 11 L C 1.713 178.347 176.870 -0.394 0.000 1.077 11 L CA 1.766 56.432 54.840 -0.290 0.000 0.747 11 L CB -0.472 41.318 42.059 -0.449 0.000 0.896 11 L HN 0.130 nan 8.230 nan 0.000 0.432 12 F N -0.906 119.042 119.950 -0.005 0.000 2.710 12 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 12 F C 2.278 178.074 175.800 -0.007 0.000 1.137 12 F CA 0.562 58.558 58.000 -0.006 0.000 1.444 12 F CB -0.101 38.897 39.000 -0.002 0.000 1.111 12 F HN 0.209 nan 8.300 nan 0.000 0.580 13 Q N -0.052 119.807 119.800 0.098 0.000 2.356 13 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 13 Q C 0.468 176.479 176.000 0.018 0.000 0.901 13 Q CA -0.122 55.719 55.803 0.062 0.000 0.938 13 Q CB 0.213 28.983 28.738 0.053 0.000 1.081 13 Q HN 0.328 nan 8.270 nan 0.000 0.517 14 E N 2.372 122.563 120.200 -0.015 0.000 2.585 14 E HA -0.133 4.217 4.350 -0.000 0.000 0.252 14 E C -0.593 175.994 176.600 -0.021 0.000 0.981 14 E CA -0.119 56.261 56.400 -0.034 0.000 0.943 14 E CB 0.365 30.021 29.700 -0.073 0.000 0.923 14 E HN -0.032 nan 8.360 nan 0.000 0.486 15 D N 4.111 124.502 120.400 -0.015 0.000 2.541 15 D HA -0.020 4.620 4.640 -0.000 0.000 0.231 15 D C -0.084 176.206 176.300 -0.017 0.000 1.163 15 D CA -0.019 53.974 54.000 -0.010 0.000 1.077 15 D CB -0.381 40.415 40.800 -0.007 0.000 1.110 15 D HN 0.440 nan 8.370 nan 0.000 0.499 16 N N 0.937 119.624 118.700 -0.022 0.000 2.177 16 N HA 0.151 4.891 4.740 -0.000 0.000 0.218 16 N C 1.372 176.867 175.510 -0.026 0.000 1.182 16 N CA 0.055 53.088 53.050 -0.028 0.000 0.882 16 N CB 0.449 38.912 38.487 -0.041 0.000 1.052 16 N HN 0.199 nan 8.380 nan 0.000 0.519 17 G N 0.300 109.090 108.800 -0.018 0.000 2.166 17 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 17 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 17 G C -0.343 174.541 174.900 -0.026 0.000 0.986 17 G CA 0.437 45.527 45.100 -0.016 0.000 0.683 17 G HN 0.370 nan 8.290 nan 0.000 0.527 18 L N 2.079 123.281 121.223 -0.036 0.000 2.349 18 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 18 L C -1.191 175.644 176.870 -0.057 0.000 1.115 18 L CA -1.992 52.809 54.840 -0.064 0.000 0.820 18 L CB 0.981 42.995 42.059 -0.074 0.000 1.135 18 L HN -0.003 nan 8.230 nan 0.000 0.445 19 P HA -0.031 nan 4.420 nan 0.000 0.275 19 P C 0.851 178.102 177.300 -0.081 0.000 1.227 19 P CA -0.199 62.864 63.100 -0.061 0.000 0.781 19 P CB 1.649 33.319 31.700 -0.049 0.000 0.906 20 V N 3.396 123.336 119.914 0.044 0.000 2.428 20 V HA -0.276 3.844 4.120 -0.000 0.000 0.255 20 V C 2.250 178.391 176.094 0.079 0.000 1.080 20 V CA 2.540 64.887 62.300 0.078 0.000 1.083 20 V CB -1.509 30.351 31.823 0.061 0.000 0.665 20 V HN 0.743 nan 8.190 nan 0.000 0.461 21 H N -1.365 117.717 119.070 0.019 0.000 2.556 21 H HA 0.089 4.645 4.556 -0.000 0.000 0.268 21 H C 1.416 176.759 175.328 0.025 0.000 0.996 21 H CA 1.110 57.170 56.048 0.019 0.000 1.157 21 H CB -0.090 29.674 29.762 0.003 0.000 1.355 21 H HN 0.531 nan 8.280 nan 0.000 0.597 22 L N -0.315 120.729 121.223 -0.299 0.000 3.174 22 L HA 0.170 4.510 4.340 -0.000 0.000 0.283 22 L C 1.981 178.807 176.870 -0.072 0.000 1.187 22 L CA -0.060 54.649 54.840 -0.217 0.000 1.018 22 L CB 0.391 42.216 42.059 -0.390 0.000 1.433 22 L HN -0.017 nan 8.230 nan 0.000 0.593 23 K N 1.257 121.662 120.400 0.008 0.000 2.515 23 K HA -0.033 4.287 4.320 -0.000 0.000 0.196 23 K C 1.712 178.316 176.600 0.006 0.000 1.038 23 K CA 1.057 57.377 56.287 0.055 0.000 0.967 23 K CB 0.046 32.662 32.500 0.193 0.000 0.780 23 K HN 0.303 nan 8.250 nan 0.000 0.483 24 G N -0.578 108.314 108.800 0.153 0.000 2.880 24 G HA2 0.335 4.295 3.960 -0.000 0.000 0.209 24 G HA3 0.335 4.295 3.960 -0.000 0.000 0.209 24 G C 0.357 175.244 174.900 -0.021 0.000 1.157 24 G CA 0.224 45.370 45.100 0.076 0.000 0.779 24 G HN 0.543 nan 8.290 nan 0.000 0.539 25 G N -1.654 107.133 108.800 -0.022 0.000 2.343 25 G HA2 0.360 4.321 3.960 -0.000 0.000 0.562 25 G HA3 0.360 4.321 3.960 -0.000 0.000 0.562 25 G C 0.865 175.763 174.900 -0.002 0.000 1.269 25 G CA 0.128 45.212 45.100 -0.027 0.000 1.011 25 G HN 0.952 nan 8.290 nan 0.000 0.498 26 A N -1.105 121.714 122.820 -0.002 0.000 2.032 26 A HA 0.070 4.390 4.320 -0.000 0.000 0.221 26 A C 2.530 180.133 177.584 0.031 0.000 1.165 26 A CA 3.256 55.299 52.037 0.011 0.000 0.645 26 A CB -1.003 18.002 19.000 0.007 0.000 0.807 26 A HN 1.525 nan 8.150 nan 0.000 0.453 27 T N 0.208 114.783 114.554 0.036 0.000 2.746 27 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 27 T C 1.460 176.203 174.700 0.072 0.000 1.039 27 T CA 1.508 63.638 62.100 0.050 0.000 1.142 27 T CB -0.440 68.457 68.868 0.050 0.000 0.866 27 T HN 0.508 nan 8.240 nan 0.000 0.444 28 D N 1.386 121.831 120.400 0.075 0.000 2.133 28 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 28 D C 2.161 178.539 176.300 0.130 0.000 0.997 28 D CA 0.912 54.971 54.000 0.099 0.000 0.840 28 D CB -0.480 40.363 40.800 0.072 0.000 0.947 28 D HN 0.432 nan 8.370 nan 0.000 0.452 29 N N 0.337 119.091 118.700 0.091 0.000 2.120 29 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 29 N C 2.128 177.747 175.510 0.182 0.000 1.024 29 N CA 0.683 53.809 53.050 0.126 0.000 0.852 29 N CB 0.002 38.525 38.487 0.060 0.000 1.003 29 N HN 0.258 nan 8.380 nan 0.000 0.424 30 I N 1.034 121.674 120.570 0.115 0.000 2.113 30 I HA -0.254 3.916 4.170 -0.000 0.000 0.238 30 I C 2.377 178.550 176.117 0.092 0.000 1.070 30 I CA 0.766 62.120 61.300 0.090 0.000 1.332 30 I CB -0.324 37.710 38.000 0.057 0.000 1.044 30 I HN 0.049 nan 8.210 nan 0.000 0.402 31 L N 0.396 121.679 121.223 0.099 0.000 2.043 31 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 31 L C 2.505 179.432 176.870 0.096 0.000 1.075 31 L CA 2.005 56.897 54.840 0.087 0.000 0.752 31 L CB -1.141 40.976 42.059 0.098 0.000 0.891 31 L HN 0.309 nan 8.230 nan 0.000 0.432 32 Y N 0.252 120.585 120.300 0.056 0.000 2.145 32 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 32 Y C 2.702 178.630 175.900 0.046 0.000 1.145 32 Y CA 1.939 60.078 58.100 0.066 0.000 1.148 32 Y CB -0.279 38.248 38.460 0.111 0.000 0.981 32 Y HN 0.112 nan 8.280 nan 0.000 0.507 33 R N -0.520 119.925 120.500 -0.092 0.000 2.120 33 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 33 R C 2.203 178.412 176.300 -0.152 0.000 1.123 33 R CA 1.412 57.414 56.100 -0.162 0.000 0.975 33 R CB -0.513 29.808 30.300 0.036 0.000 0.866 33 R HN 0.295 nan 8.270 nan 0.000 0.446 34 V N 0.287 120.151 119.914 -0.084 0.000 2.270 34 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 34 V C 2.112 178.151 176.094 -0.092 0.000 1.043 34 V CA 2.238 64.501 62.300 -0.062 0.000 1.014 34 V CB -0.533 31.276 31.823 -0.023 0.000 0.645 34 V HN 0.391 nan 8.190 nan 0.000 0.447 35 T N -0.140 114.349 114.554 -0.109 0.000 2.652 35 T HA -0.302 4.048 4.350 -0.000 0.000 0.267 35 T C 1.888 176.495 174.700 -0.155 0.000 1.039 35 T CA 2.316 64.351 62.100 -0.108 0.000 1.153 35 T CB -0.367 68.450 68.868 -0.085 0.000 0.863 35 T HN 0.284 nan 8.240 nan 0.000 0.428 36 M N 1.169 120.594 119.600 -0.293 0.000 2.159 36 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 36 M C 2.203 178.408 176.300 -0.158 0.000 1.063 36 M CA 1.490 56.623 55.300 -0.279 0.000 1.110 36 M CB -0.914 31.381 32.600 -0.508 0.000 1.374 36 M HN 0.137 nan 8.290 nan 0.000 0.411 37 T N 0.490 114.960 114.554 -0.141 0.000 2.737 37 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 37 T C 1.793 176.460 174.700 -0.056 0.000 1.038 37 T CA 1.514 63.566 62.100 -0.081 0.000 1.144 37 T CB -0.350 68.477 68.868 -0.069 0.000 0.866 37 T HN 0.361 nan 8.240 nan 0.000 0.434 38 L N 0.406 121.595 121.223 -0.056 0.000 2.017 38 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 38 L C 2.939 179.799 176.870 -0.017 0.000 1.073 38 L CA 1.002 55.822 54.840 -0.033 0.000 0.745 38 L CB -0.773 41.267 42.059 -0.030 0.000 0.894 38 L HN 0.387 nan 8.230 nan 0.000 0.432 39 C N -0.065 119.217 119.300 -0.030 0.000 2.436 39 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 39 C C 2.766 177.756 174.990 -0.001 0.000 1.241 39 C CA 0.615 59.624 59.018 -0.015 0.000 1.721 39 C CB -0.784 26.937 27.740 -0.031 0.000 2.043 39 C HN 0.422 nan 8.230 nan 0.000 0.472 40 L N 0.519 121.733 121.223 -0.014 0.000 2.109 40 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 40 L C 2.795 179.677 176.870 0.019 0.000 1.086 40 L CA 1.654 56.495 54.840 0.002 0.000 0.760 40 L CB -1.241 40.813 42.059 -0.008 0.000 0.910 40 L HN 0.518 nan 8.230 nan 0.000 0.437 41 G N 0.010 108.816 108.800 0.010 0.000 2.414 41 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 41 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 41 G C 1.606 176.547 174.900 0.068 0.000 1.188 41 G CA 0.680 45.792 45.100 0.019 0.000 0.783 41 G HN 0.451 nan 8.290 nan 0.000 0.537 42 G N 0.048 108.891 108.800 0.072 0.000 2.450 42 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 42 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 42 G C 1.812 176.799 174.900 0.146 0.000 1.130 42 G CA 1.748 46.932 45.100 0.140 0.000 0.760 42 G HN 0.395 nan 8.290 nan 0.000 0.557 43 T N 1.080 115.688 114.554 0.089 0.000 2.777 43 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 43 T C 2.416 177.172 174.700 0.093 0.000 1.040 43 T CA 0.712 62.855 62.100 0.072 0.000 1.141 43 T CB -0.154 68.742 68.868 0.046 0.000 0.868 43 T HN 0.156 nan 8.240 nan 0.000 0.444 44 L N -0.216 121.071 121.223 0.107 0.000 2.056 44 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 44 L C 2.406 179.399 176.870 0.205 0.000 1.078 44 L CA 1.340 56.255 54.840 0.125 0.000 0.749 44 L CB -0.521 41.595 42.059 0.096 0.000 0.901 44 L HN 0.265 nan 8.230 nan 0.000 0.433 45 Y N 0.879 121.218 120.300 0.065 0.000 2.224 45 Y HA -0.282 4.268 4.550 -0.000 0.000 0.289 45 Y C 2.908 178.899 175.900 0.152 0.000 1.146 45 Y CA 1.222 59.380 58.100 0.096 0.000 1.182 45 Y CB -0.540 37.945 38.460 0.041 0.000 0.983 45 Y HN 0.286 nan 8.280 nan 0.000 0.524 46 S N -0.208 115.513 115.700 0.035 0.000 2.382 46 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 46 S C 2.075 176.666 174.600 -0.014 0.000 1.027 46 S CA 1.475 59.632 58.200 -0.072 0.000 0.991 46 S CB -1.047 62.145 63.200 -0.013 0.000 0.823 46 S HN 0.506 nan 8.310 nan 0.000 0.469 47 L N -0.312 120.948 121.223 0.061 0.000 2.083 47 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 47 L C 2.667 179.594 176.870 0.095 0.000 1.083 47 L CA 1.839 56.723 54.840 0.073 0.000 0.752 47 L CB -0.759 41.356 42.059 0.093 0.000 0.899 47 L HN 0.399 nan 8.230 nan 0.000 0.433 48 Y N 0.070 120.397 120.300 0.045 0.000 2.145 48 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 48 Y C 2.651 178.601 175.900 0.085 0.000 1.145 48 Y CA 1.462 59.609 58.100 0.079 0.000 1.148 48 Y CB -0.640 37.883 38.460 0.106 0.000 0.981 48 Y HN 0.116 nan 8.280 nan 0.000 0.507 49 C N 0.836 120.018 119.300 -0.198 0.000 2.413 49 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 49 C C 2.850 177.824 174.990 -0.027 0.000 1.265 49 C CA 1.163 60.058 59.018 -0.205 0.000 1.752 49 C CB -1.582 26.008 27.740 -0.250 0.000 1.998 49 C HN 0.735 nan 8.230 nan 0.000 0.489 50 L N 1.414 122.618 121.223 -0.032 0.000 2.027 50 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 50 L C 2.448 179.332 176.870 0.023 0.000 1.074 50 L CA 2.507 57.350 54.840 0.004 0.000 0.745 50 L CB -1.583 40.477 42.059 0.000 0.000 0.898 50 L HN 0.406 nan 8.230 nan 0.000 0.433 51 G N -0.793 108.019 108.800 0.021 0.000 2.422 51 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 51 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 51 G C 1.286 176.286 174.900 0.166 0.000 1.146 51 G CA 0.704 45.864 45.100 0.100 0.000 0.769 51 G HN 0.627 nan 8.290 nan 0.000 0.547 52 W N 1.653 122.845 121.300 -0.181 0.000 2.378 52 W HA 0.130 4.790 4.660 -0.000 0.000 0.313 52 W C 2.657 179.257 176.519 0.135 0.000 1.197 52 W CA 2.042 59.337 57.345 -0.083 0.000 1.304 52 W CB -0.286 28.972 29.460 -0.337 0.000 1.148 52 W HN 0.199 nan 8.180 nan 0.000 0.494 53 A N -0.497 122.337 122.820 0.024 0.000 2.172 53 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 53 A C 1.929 179.387 177.584 -0.210 0.000 1.154 53 A CA 1.695 53.631 52.037 -0.168 0.000 0.701 53 A CB -0.903 18.106 19.000 0.014 0.000 0.789 53 A HN 0.236 nan 8.150 nan 0.000 0.465 54 S N -0.975 114.632 115.700 -0.154 0.000 2.428 54 S HA 0.126 4.596 4.470 -0.000 0.000 0.230 54 S C 0.051 174.266 174.600 -0.642 0.000 1.014 54 S CA 0.483 58.483 58.200 -0.334 0.000 0.957 54 S CB -0.252 62.770 63.200 -0.296 0.000 0.784 54 S HN 0.491 nan 8.310 nan 0.000 0.499 55 F N 2.039 121.790 119.950 -0.332 0.000 2.450 55 F HA 0.429 4.956 4.527 -0.000 0.000 0.332 55 F C -2.241 173.123 175.800 -0.727 0.000 1.093 55 F CA -2.676 55.076 58.000 -0.414 0.000 1.003 55 F CB 0.978 39.786 39.000 -0.321 0.000 1.151 55 F HN -0.124 nan 8.300 nan 0.000 0.474 56 P HA 0.143 nan 4.420 nan 0.000 0.275 56 P C -0.894 176.081 177.300 -0.541 0.000 1.227 56 P CA -0.182 62.654 63.100 -0.439 0.000 0.781 56 P CB 0.709 32.280 31.700 -0.215 0.000 0.906 57 H N 1.307 120.306 119.070 -0.118 0.000 2.490 57 H HA 0.170 4.726 4.556 -0.000 0.000 0.285 57 H C 0.416 175.720 175.328 -0.039 0.000 1.127 57 H CA -0.709 55.292 56.048 -0.078 0.000 0.993 57 H CB 0.090 29.787 29.762 -0.108 0.000 1.653 57 H HN 0.242 nan 8.280 nan 0.000 0.557 58 K N 0.000 120.392 120.400 -0.013 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 58 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543