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 5cro_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPFPS N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 2.605 122.819 120.200 0.022 0.000 2.222 2 E HA 0.734 5.084 4.350 0.000 0.000 0.267 2 E C -1.056 175.554 176.600 0.017 0.000 0.963 2 E CA -0.797 55.614 56.400 0.019 0.000 0.837 2 E CB 0.902 30.609 29.700 0.011 0.000 1.183 2 E HN 0.659 nan 8.360 nan 0.000 0.403 3 Q N 0.719 120.532 119.800 0.021 0.000 2.214 3 Q HA 0.506 4.846 4.340 0.000 0.000 0.251 3 Q C -0.584 175.431 176.000 0.026 0.000 0.936 3 Q CA -0.831 54.995 55.803 0.037 0.000 0.894 3 Q CB 1.905 30.683 28.738 0.066 0.000 1.252 3 Q HN 0.462 nan 8.270 nan 0.000 0.448 4 R N 1.752 122.284 120.500 0.054 0.000 2.533 4 R HA 0.532 4.872 4.340 0.000 0.000 0.288 4 R C -1.884 174.505 176.300 0.149 0.000 1.039 4 R CA -0.377 55.766 56.100 0.072 0.000 0.909 4 R CB 0.893 31.220 30.300 0.044 0.000 1.195 4 R HN 0.509 nan 8.270 nan 0.000 0.438 5 I N 1.581 122.248 120.570 0.161 0.000 2.969 5 I HA 0.339 4.509 4.170 0.000 0.000 0.307 5 I C 0.159 176.287 176.117 0.020 0.000 1.149 5 I CA -0.646 60.744 61.300 0.150 0.000 1.008 5 I CB 2.334 40.460 38.000 0.209 0.000 1.232 5 I HN 0.701 nan 8.210 nan 0.000 0.435 6 T N 0.831 115.307 114.554 -0.130 0.000 2.898 6 T HA 0.251 4.601 4.350 0.000 0.000 0.301 6 T C 1.003 175.606 174.700 -0.162 0.000 1.049 6 T CA -0.476 61.386 62.100 -0.397 0.000 1.095 6 T CB 0.713 69.383 68.868 -0.330 0.000 0.976 6 T HN 0.575 nan 8.240 nan 0.000 0.539 7 L N 1.553 122.650 121.223 -0.209 0.000 2.012 7 L HA -0.049 4.291 4.340 0.000 0.000 0.210 7 L C 2.612 179.502 176.870 0.032 0.000 1.073 7 L CA 2.235 57.034 54.840 -0.069 0.000 0.748 7 L CB -1.069 40.935 42.059 -0.090 0.000 0.891 7 L HN 0.957 nan 8.230 nan 0.000 0.431 8 K N -0.806 119.572 120.400 -0.036 0.000 2.001 8 K HA -0.236 4.084 4.320 0.000 0.000 0.214 8 K C 1.766 178.378 176.600 0.020 0.000 1.050 8 K CA 2.210 58.491 56.287 -0.010 0.000 0.934 8 K CB -0.787 31.684 32.500 -0.049 0.000 0.718 8 K HN 0.319 nan 8.250 nan 0.000 0.443 9 D N -0.689 119.714 120.400 0.004 0.000 2.218 9 D HA -0.159 4.481 4.640 0.000 0.000 0.204 9 D C 1.669 177.997 176.300 0.046 0.000 0.976 9 D CA 0.973 54.976 54.000 0.005 0.000 0.853 9 D CB -0.154 40.646 40.800 -0.000 0.000 0.939 9 D HN 0.392 nan 8.370 nan 0.000 0.481 10 Y N 1.089 121.381 120.300 -0.013 0.000 2.286 10 Y HA 0.050 4.600 4.550 0.000 0.000 0.293 10 Y C 2.248 178.222 175.900 0.124 0.000 1.124 10 Y CA 1.137 59.283 58.100 0.077 0.000 1.178 10 Y CB -0.048 38.486 38.460 0.124 0.000 1.010 10 Y HN -0.069 nan 8.280 nan 0.000 0.536 11 A N 0.222 123.208 122.820 0.278 0.000 1.969 11 A HA -0.166 4.154 4.320 0.000 0.000 0.218 11 A C 2.149 179.754 177.584 0.036 0.000 1.169 11 A CA 1.863 54.011 52.037 0.185 0.000 0.635 11 A CB -0.665 18.426 19.000 0.151 0.000 0.810 11 A HN 0.565 nan 8.150 nan 0.000 0.445 12 M N -1.084 118.496 119.600 -0.032 0.000 2.288 12 M HA -0.051 4.429 4.480 0.000 0.000 0.266 12 M C 2.297 178.471 176.300 -0.210 0.000 1.072 12 M CA 1.618 56.863 55.300 -0.092 0.000 1.132 12 M CB -0.288 32.264 32.600 -0.080 0.000 1.386 12 M HN 0.582 nan 8.290 nan 0.000 0.432 13 R N 0.503 120.777 120.500 -0.377 0.000 2.115 13 R HA -0.079 4.261 4.340 0.000 0.000 0.226 13 R C 0.992 176.857 176.300 -0.724 0.000 1.100 13 R CA 1.572 57.300 56.100 -0.621 0.000 0.980 13 R CB -0.029 29.737 30.300 -0.889 0.000 0.875 13 R HN 0.232 nan 8.270 nan 0.000 0.445 14 F N 0.148 119.958 119.950 -0.233 0.000 2.706 14 F HA 0.450 4.977 4.527 0.000 0.000 0.308 14 F C 0.745 176.490 175.800 -0.092 0.000 1.095 14 F CA 0.415 58.298 58.000 -0.194 0.000 1.244 14 F CB 1.053 39.870 39.000 -0.304 0.000 1.063 14 F HN 0.312 nan 8.300 nan 0.000 0.582 15 G N 0.990 109.851 108.800 0.102 0.000 2.692 15 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 15 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 15 G C 0.248 175.225 174.900 0.129 0.000 1.243 15 G CA -0.222 44.936 45.100 0.097 0.000 0.782 15 G HN 0.295 nan 8.290 nan 0.000 0.625 16 Q N 0.092 119.953 119.800 0.101 0.000 2.291 16 Q HA 0.052 4.393 4.340 0.000 0.000 0.205 16 Q C 2.279 178.341 176.000 0.103 0.000 0.970 16 Q CA 2.407 58.275 55.803 0.108 0.000 0.876 16 Q CB -0.335 28.458 28.738 0.092 0.000 0.935 16 Q HN 0.597 nan 8.270 nan 0.000 0.455 17 T N 0.766 115.372 114.554 0.086 0.000 2.812 17 T HA -0.097 4.253 4.350 0.000 0.000 0.264 17 T C 1.542 176.286 174.700 0.073 0.000 1.042 17 T CA 1.349 63.493 62.100 0.073 0.000 1.140 17 T CB -0.108 68.793 68.868 0.055 0.000 0.870 17 T HN 0.379 nan 8.240 nan 0.000 0.445 18 K N 0.459 120.906 120.400 0.078 0.000 2.097 18 K HA -0.104 4.216 4.320 0.000 0.000 0.205 18 K C 2.277 178.932 176.600 0.091 0.000 1.050 18 K CA 1.317 57.630 56.287 0.043 0.000 0.938 18 K CB -0.230 32.256 32.500 -0.024 0.000 0.718 18 K HN 0.240 nan 8.250 nan 0.000 0.442 19 T N 1.058 115.723 114.554 0.186 0.000 2.607 19 T HA -0.206 4.144 4.350 0.000 0.000 0.267 19 T C 1.916 176.684 174.700 0.114 0.000 1.049 19 T CA 1.748 63.998 62.100 0.250 0.000 1.162 19 T CB -0.414 68.643 68.868 0.315 0.000 0.863 19 T HN 0.414 nan 8.240 nan 0.000 0.424 20 A N 1.447 124.324 122.820 0.095 0.000 1.933 20 A HA -0.118 4.202 4.320 0.000 0.000 0.218 20 A C 2.236 179.841 177.584 0.034 0.000 1.175 20 A CA 1.953 54.029 52.037 0.064 0.000 0.628 20 A CB -0.578 18.478 19.000 0.094 0.000 0.814 20 A HN 0.507 nan 8.150 nan 0.000 0.444 21 K N -0.405 120.018 120.400 0.038 0.000 2.026 21 K HA -0.223 4.098 4.320 0.000 0.000 0.208 21 K C 1.212 177.812 176.600 0.001 0.000 1.048 21 K CA 1.812 58.109 56.287 0.017 0.000 0.929 21 K CB -0.305 32.204 32.500 0.014 0.000 0.713 21 K HN 0.316 nan 8.250 nan 0.000 0.439 22 D N 0.465 120.867 120.400 0.003 0.000 2.218 22 D HA -0.126 4.515 4.640 0.000 0.000 0.204 22 D C 1.205 177.490 176.300 -0.026 0.000 0.976 22 D CA 0.804 54.795 54.000 -0.015 0.000 0.853 22 D CB 0.165 40.962 40.800 -0.006 0.000 0.939 22 D HN 0.146 nan 8.370 nan 0.000 0.481 23 L N -0.823 120.385 121.223 -0.026 0.000 2.769 23 L HA 0.318 4.658 4.340 0.000 0.000 0.240 23 L C 1.186 178.034 176.870 -0.036 0.000 1.163 23 L CA 0.143 54.964 54.840 -0.032 0.000 0.962 23 L CB -0.081 41.953 42.059 -0.042 0.000 1.258 23 L HN 0.081 nan 8.230 nan 0.000 0.513 24 G N 0.318 109.098 108.800 -0.033 0.000 2.341 24 G HA2 -0.215 3.745 3.960 0.000 0.000 0.292 24 G HA3 -0.215 3.745 3.960 0.000 0.000 0.292 24 G C 0.316 175.154 174.900 -0.103 0.000 1.021 24 G CA 0.839 45.908 45.100 -0.053 0.000 0.905 24 G HN 0.537 nan 8.290 nan 0.000 0.508 25 V N -3.105 116.750 119.914 -0.098 0.000 3.139 25 V HA 0.982 5.102 4.120 0.000 0.000 0.310 25 V C -0.164 175.866 176.094 -0.106 0.000 1.260 25 V CA -1.292 60.880 62.300 -0.212 0.000 1.064 25 V CB 1.726 33.441 31.823 -0.180 0.000 1.160 25 V HN 1.101 nan 8.190 nan 0.000 0.470 26 Y N -0.994 119.313 120.300 0.013 0.000 2.487 26 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 26 Y C 1.316 177.226 175.900 0.018 0.000 1.076 26 Y CA -1.749 56.360 58.100 0.014 0.000 1.115 26 Y CB 0.583 39.049 38.460 0.011 0.000 1.235 26 Y HN 0.797 nan 8.280 nan 0.000 0.468 27 Q N 1.176 121.130 119.800 0.256 0.000 2.094 27 Q HA -0.334 4.007 4.340 0.000 0.000 0.217 27 Q C 2.190 178.256 176.000 0.110 0.000 1.046 27 Q CA 3.864 59.747 55.803 0.133 0.000 0.911 27 Q CB -0.300 28.479 28.738 0.069 0.000 1.038 27 Q HN 1.004 nan 8.270 nan 0.000 0.422 28 S N 0.072 115.800 115.700 0.047 0.000 2.374 28 S HA -0.235 4.235 4.470 0.000 0.000 0.227 28 S C 2.068 176.721 174.600 0.088 0.000 1.037 28 S CA 1.240 59.444 58.200 0.007 0.000 1.024 28 S CB -0.689 62.444 63.200 -0.111 0.000 0.861 28 S HN 0.526 nan 8.310 nan 0.000 0.456 29 A N 2.788 125.736 122.820 0.212 0.000 1.873 29 A HA -0.068 4.252 4.320 0.000 0.000 0.218 29 A C 2.253 179.908 177.584 0.118 0.000 1.193 29 A CA 1.806 53.958 52.037 0.192 0.000 0.629 29 A CB -0.893 18.259 19.000 0.253 0.000 0.826 29 A HN 0.502 nan 8.150 nan 0.000 0.447 30 I N 0.632 121.273 120.570 0.118 0.000 2.069 30 I HA -0.282 3.888 4.170 0.000 0.000 0.237 30 I C 2.115 178.287 176.117 0.092 0.000 1.053 30 I CA 1.733 63.088 61.300 0.091 0.000 1.311 30 I CB -1.880 36.179 38.000 0.099 0.000 1.030 30 I HN 0.399 nan 8.210 nan 0.000 0.398 31 N N 0.712 119.469 118.700 0.096 0.000 2.192 31 N HA -0.215 4.525 4.740 0.000 0.000 0.188 31 N C 1.866 177.453 175.510 0.127 0.000 1.013 31 N CA 1.071 54.189 53.050 0.113 0.000 0.863 31 N CB -0.108 38.420 38.487 0.069 0.000 0.990 31 N HN 0.344 nan 8.380 nan 0.000 0.430 32 K N 1.744 122.195 120.400 0.084 0.000 2.005 32 K HA 0.089 4.410 4.320 0.000 0.000 0.206 32 K C 1.917 178.575 176.600 0.096 0.000 1.044 32 K CA 1.084 57.418 56.287 0.078 0.000 0.942 32 K CB -0.648 31.885 32.500 0.054 0.000 0.727 32 K HN 0.012 nan 8.250 nan 0.000 0.439 33 A N 1.815 124.681 122.820 0.078 0.000 1.927 33 A HA -0.183 4.137 4.320 0.000 0.000 0.220 33 A C 2.417 180.033 177.584 0.054 0.000 1.185 33 A CA 1.916 53.988 52.037 0.058 0.000 0.639 33 A CB -0.680 18.347 19.000 0.046 0.000 0.820 33 A HN 0.386 nan 8.150 nan 0.000 0.451 34 I N -1.952 118.661 120.570 0.072 0.000 2.202 34 I HA -0.219 3.951 4.170 0.000 0.000 0.242 34 I C 2.370 178.499 176.117 0.020 0.000 1.091 34 I CA 1.553 62.878 61.300 0.042 0.000 1.368 34 I CB -0.587 37.448 38.000 0.058 0.000 1.058 34 I HN 0.370 nan 8.210 nan 0.000 0.410 35 H N 0.658 119.731 119.070 0.006 0.000 2.457 35 H HA -0.080 4.477 4.556 0.000 0.000 0.297 35 H C 2.016 177.346 175.328 0.005 0.000 1.092 35 H CA 1.404 57.455 56.048 0.005 0.000 1.309 35 H CB -0.024 29.742 29.762 0.006 0.000 1.382 35 H HN 0.338 nan 8.280 nan 0.000 0.535 36 A N -0.442 122.434 122.820 0.093 0.000 2.251 36 A HA 0.325 4.645 4.320 0.000 0.000 0.209 36 A C 1.771 179.366 177.584 0.019 0.000 1.187 36 A CA 0.650 52.720 52.037 0.055 0.000 0.823 36 A CB -0.509 18.527 19.000 0.060 0.000 0.846 36 A HN 0.482 nan 8.150 nan 0.000 0.486 37 G N 0.055 108.851 108.800 -0.006 0.000 2.273 37 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 37 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 37 G C 0.226 175.123 174.900 -0.005 0.000 1.047 37 G CA 0.444 45.533 45.100 -0.020 0.000 0.869 37 G HN 0.665 nan 8.290 nan 0.000 0.502 38 R N -0.643 119.857 120.500 -0.000 0.000 2.594 38 R HA 0.347 4.688 4.340 0.000 0.000 0.272 38 R C 0.345 176.640 176.300 -0.008 0.000 1.074 38 R CA -0.029 56.077 56.100 0.010 0.000 1.105 38 R CB 0.422 30.732 30.300 0.018 0.000 1.008 38 R HN 0.146 nan 8.270 nan 0.000 0.472 39 K N 3.205 123.621 120.400 0.027 0.000 2.244 39 K HA 0.294 4.615 4.320 0.000 0.000 0.263 39 K C -0.689 175.946 176.600 0.059 0.000 1.103 39 K CA 0.172 56.483 56.287 0.040 0.000 0.966 39 K CB 0.375 32.955 32.500 0.134 0.000 1.429 39 K HN 0.359 nan 8.250 nan 0.000 0.434 40 I N 2.943 123.432 120.570 -0.135 0.000 2.509 40 I HA 0.430 4.600 4.170 0.000 0.000 0.293 40 I C -0.727 175.154 176.117 -0.393 0.000 1.020 40 I CA -1.024 60.221 61.300 -0.093 0.000 1.088 40 I CB 1.263 39.219 38.000 -0.073 0.000 1.267 40 I HN 0.228 nan 8.210 nan 0.000 0.430 41 F N 5.498 125.430 119.950 -0.031 0.000 2.520 41 F HA 0.531 5.058 4.527 0.000 0.000 0.322 41 F C -0.473 175.258 175.800 -0.115 0.000 1.103 41 F CA -0.730 57.235 58.000 -0.057 0.000 0.926 41 F CB 1.696 40.669 39.000 -0.045 0.000 1.154 41 F HN 0.125 nan 8.300 nan 0.000 0.453 42 L N 2.453 123.654 121.223 -0.036 0.000 2.282 42 L HA 0.519 4.859 4.340 0.000 0.000 0.288 42 L C 0.059 176.796 176.870 -0.222 0.000 1.033 42 L CA -0.012 54.706 54.840 -0.203 0.000 0.807 42 L CB 1.659 43.488 42.059 -0.384 0.000 1.209 42 L HN 0.567 nan 8.230 nan 0.000 0.423 43 T N 4.820 119.093 114.554 -0.467 0.000 2.795 43 T HA 0.635 4.985 4.350 0.000 0.000 0.282 43 T C -0.081 174.407 174.700 -0.353 0.000 0.980 43 T CA -0.148 61.665 62.100 -0.479 0.000 1.012 43 T CB 0.508 68.839 68.868 -0.894 0.000 0.936 43 T HN 0.238 nan 8.240 nan 0.000 0.457 44 I N 3.859 124.344 120.570 -0.140 0.000 2.355 44 I HA 0.327 4.497 4.170 0.000 0.000 0.288 44 I C 0.390 176.501 176.117 -0.010 0.000 0.999 44 I CA -0.948 60.319 61.300 -0.055 0.000 1.163 44 I CB 1.219 39.243 38.000 0.040 0.000 1.316 44 I HN 0.421 nan 8.210 nan 0.000 0.454 45 N N 3.262 121.974 118.700 0.021 0.000 2.399 45 N HA 0.218 4.958 4.740 0.000 0.000 0.250 45 N C 1.103 176.640 175.510 0.045 0.000 1.272 45 N CA 0.157 53.241 53.050 0.056 0.000 0.928 45 N CB 1.061 39.600 38.487 0.087 0.000 1.158 45 N HN 0.744 nan 8.380 nan 0.000 0.463 46 A N 0.582 123.428 122.820 0.044 0.000 1.933 46 A HA -0.177 4.143 4.320 0.000 0.000 0.218 46 A C 0.978 178.582 177.584 0.033 0.000 1.175 46 A CA 1.833 53.892 52.037 0.036 0.000 0.628 46 A CB -0.500 18.518 19.000 0.031 0.000 0.814 46 A HN 0.786 nan 8.150 nan 0.000 0.444 47 D N -1.683 118.738 120.400 0.034 0.000 2.323 47 D HA 0.284 4.924 4.640 0.000 0.000 0.239 47 D C 1.119 177.435 176.300 0.027 0.000 1.129 47 D CA 0.732 54.748 54.000 0.028 0.000 0.865 47 D CB -0.862 39.953 40.800 0.026 0.000 0.913 47 D HN 0.739 nan 8.370 nan 0.000 0.517 48 G N 0.271 109.089 108.800 0.031 0.000 2.184 48 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 48 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 48 G C 0.400 175.316 174.900 0.025 0.000 0.975 48 G CA 0.454 45.569 45.100 0.026 0.000 0.642 48 G HN 0.732 nan 8.290 nan 0.000 0.536 49 S N -0.708 115.017 115.700 0.041 0.000 2.564 49 S HA 0.644 5.114 4.470 0.000 0.000 0.278 49 S C 0.162 174.800 174.600 0.063 0.000 1.333 49 S CA -0.145 58.088 58.200 0.055 0.000 1.048 49 S CB 2.634 65.877 63.200 0.072 0.000 0.900 49 S HN 1.052 nan 8.310 nan 0.000 0.505 50 V N 3.315 123.260 119.914 0.051 0.000 2.628 50 V HA 0.735 4.855 4.120 0.000 0.000 0.306 50 V C -0.739 175.413 176.094 0.098 0.000 1.045 50 V CA -0.886 61.416 62.300 0.003 0.000 0.905 50 V CB 0.861 32.632 31.823 -0.086 0.000 0.997 50 V HN 1.011 nan 8.190 nan 0.000 0.436 51 Y N 1.557 121.816 120.300 -0.068 0.000 2.581 51 Y HA 0.927 5.477 4.550 0.000 0.000 0.337 51 Y C -0.608 175.257 175.900 -0.059 0.000 1.108 51 Y CA -1.132 56.933 58.100 -0.058 0.000 1.033 51 Y CB 1.429 39.868 38.460 -0.035 0.000 1.318 51 Y HN 0.834 nan 8.280 nan 0.000 0.459 52 A N 1.831 124.734 122.820 0.137 0.000 2.384 52 A HA 0.905 5.225 4.320 0.000 0.000 0.312 52 A C -1.388 176.286 177.584 0.149 0.000 1.113 52 A CA -0.886 51.182 52.037 0.052 0.000 0.779 52 A CB 1.726 20.719 19.000 -0.011 0.000 1.307 52 A HN 0.831 nan 8.150 nan 0.000 0.436 53 E N 0.207 120.481 120.200 0.123 0.000 2.343 53 E HA 0.376 4.726 4.350 0.000 0.000 0.278 53 E C -1.388 175.299 176.600 0.146 0.000 0.910 53 E CA -0.632 55.849 56.400 0.136 0.000 0.757 53 E CB 2.343 32.134 29.700 0.152 0.000 1.218 53 E HN 0.704 nan 8.360 nan 0.000 0.435 54 E N 1.579 121.848 120.200 0.114 0.000 2.249 54 E HA 0.394 4.745 4.350 0.000 0.000 0.280 54 E C -1.355 175.324 176.600 0.132 0.000 1.016 54 E CA -0.584 55.888 56.400 0.120 0.000 0.830 54 E CB 1.219 30.967 29.700 0.080 0.000 1.081 54 E HN 0.158 nan 8.360 nan 0.000 0.395 55 V N 5.295 125.317 119.914 0.179 0.000 2.487 55 V HA 0.357 4.477 4.120 0.000 0.000 0.298 55 V C -0.701 175.465 176.094 0.120 0.000 1.028 55 V CA -0.596 61.785 62.300 0.136 0.000 0.860 55 V CB 1.636 33.552 31.823 0.156 0.000 0.991 55 V HN 0.710 nan 8.190 nan 0.000 0.427 56 K N 5.314 125.767 120.400 0.089 0.000 2.385 56 K HA 0.873 5.193 4.320 0.000 0.000 0.248 56 K C -2.924 173.738 176.600 0.104 0.000 0.955 56 K CA -1.799 54.544 56.287 0.093 0.000 0.816 56 K CB 1.666 34.219 32.500 0.088 0.000 1.250 56 K HN 0.358 nan 8.250 nan 0.000 0.434 57 P HA 0.236 nan 4.420 nan 0.000 0.274 57 P C -1.518 175.897 177.300 0.192 0.000 1.237 57 P CA -0.268 62.902 63.100 0.115 0.000 0.793 57 P CB 0.239 31.979 31.700 0.067 0.000 0.977 58 F N 2.098 122.050 119.950 0.003 0.000 2.588 58 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 58 F C -2.364 173.436 175.800 0.001 0.000 1.134 58 F CA -1.761 56.240 58.000 0.003 0.000 0.961 58 F CB 1.197 40.198 39.000 0.001 0.000 1.239 58 F HN 0.275 nan 8.300 nan 0.000 0.448 59 P HA 0.417 nan 4.420 nan 0.000 0.297 59 P C -1.211 175.912 177.300 -0.294 0.000 1.303 59 P CA -0.538 61.991 63.100 -0.952 0.000 0.753 59 P CB 0.783 32.008 31.700 -0.790 0.000 1.281 60 S N -0.613 114.956 115.700 -0.218 0.000 2.438 60 S HA 0.428 4.899 4.470 0.000 0.000 0.293 60 S C 0.835 175.384 174.600 -0.086 0.000 1.141 60 S CA -0.117 58.031 58.200 -0.088 0.000 1.080 60 S CB -0.472 62.709 63.200 -0.032 0.000 0.978 60 S HN 0.819 nan 8.310 nan 0.000 0.479 61 N N 0.000 118.666 118.700 -0.057 0.000 1.763 61 N HA 0.000 4.740 4.740 0.000 0.000 0.220 61 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 61 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667