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 3c05_1_B DATA FIRST_RESID 4 DATA SEQUENCE ANPcCDAATC KLTTGSQcAD GLccDQcKFM KEGTVcRRAR GDDLDDYcNG DATA SEQUENCE ISAGcPRNP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.006 0.000 1.274 4 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 5 N N 3.643 122.339 118.700 -0.007 0.000 2.518 5 N HA 0.472 5.212 4.740 0.000 0.000 0.254 5 N C -1.600 173.903 175.510 -0.011 0.000 0.979 5 N CA -2.157 50.888 53.050 -0.008 0.000 0.930 5 N CB 1.838 40.321 38.487 -0.008 0.000 1.152 5 N HN 0.311 nan 8.380 nan 0.000 0.505 6 P HA -0.049 nan 4.420 nan 0.000 0.223 6 P C 0.635 177.922 177.300 -0.021 0.000 1.144 6 P CA 0.757 63.848 63.100 -0.016 0.000 0.783 6 P CB 0.217 31.907 31.700 -0.016 0.000 0.771 7 c N -1.494 117.092 118.600 -0.024 0.000 2.563 7 c HA 0.216 4.786 4.570 0.000 0.000 0.268 7 c C 1.548 175.621 174.090 -0.028 0.000 1.365 7 c CA -0.320 55.990 56.329 -0.032 0.000 1.754 7 c CB -1.344 41.144 42.510 -0.037 0.000 1.932 7 c HN 0.308 nan 8.230 nan 0.000 0.536 8 C N 1.860 121.149 119.300 -0.019 0.000 2.396 8 C HA 0.507 4.967 4.460 0.000 0.000 0.321 8 C C -1.018 173.965 174.990 -0.011 0.000 1.233 8 C CA -0.589 58.420 59.018 -0.014 0.000 1.440 8 C CB 0.297 28.031 27.740 -0.010 0.000 2.110 8 C HN 0.486 nan 8.230 nan 0.000 0.473 9 D N 3.669 124.063 120.400 -0.010 0.000 2.365 9 D HA 0.361 5.001 4.640 0.000 0.000 0.237 9 D C 0.898 177.195 176.300 -0.006 0.000 1.190 9 D CA 0.247 54.242 54.000 -0.008 0.000 0.867 9 D CB 1.626 42.421 40.800 -0.008 0.000 1.050 9 D HN 0.754 nan 8.370 nan 0.000 0.491 10 A N 3.825 126.642 122.820 -0.005 0.000 2.067 10 A HA 0.046 4.366 4.320 0.000 0.000 0.219 10 A C 2.045 179.628 177.584 -0.002 0.000 1.158 10 A CA 1.372 53.407 52.037 -0.003 0.000 0.661 10 A CB -0.217 18.781 19.000 -0.003 0.000 0.801 10 A HN 0.613 nan 8.150 nan 0.000 0.452 11 A N -0.250 122.568 122.820 -0.003 0.000 1.930 11 A HA -0.060 4.260 4.320 0.000 0.000 0.217 11 A C 2.310 179.893 177.584 -0.002 0.000 1.175 11 A CA 2.299 54.334 52.037 -0.002 0.000 0.627 11 A CB -0.848 18.151 19.000 -0.002 0.000 0.815 11 A HN 0.745 nan 8.150 nan 0.000 0.443 12 T N -7.077 107.476 114.554 -0.002 0.000 3.001 12 T HA 0.135 4.485 4.350 0.000 0.000 0.251 12 T C 0.695 175.394 174.700 -0.001 0.000 1.040 12 T CA 0.514 62.613 62.100 -0.001 0.000 0.985 12 T CB -0.706 68.161 68.868 -0.002 0.000 1.011 12 T HN 0.828 nan 8.240 nan 0.000 0.509 13 C N 2.252 121.551 119.300 -0.001 0.000 4.235 13 C HA -0.118 4.342 4.460 0.000 0.000 0.301 13 C C 0.117 175.106 174.990 -0.000 0.000 1.409 13 C CA 0.350 59.368 59.018 -0.000 0.000 2.024 13 C CB -2.405 25.336 27.740 0.001 0.000 1.286 13 C HN 0.664 nan 8.230 nan 0.000 0.746 14 K N -0.038 120.361 120.400 -0.003 0.000 2.259 14 K HA 0.711 5.031 4.320 0.000 0.000 0.249 14 K C 0.077 176.672 176.600 -0.009 0.000 0.942 14 K CA -0.788 55.496 56.287 -0.004 0.000 0.816 14 K CB 1.054 33.551 32.500 -0.004 0.000 1.155 14 K HN 0.300 nan 8.250 nan 0.000 0.428 15 L N 2.048 123.263 121.223 -0.013 0.000 2.483 15 L HA 0.032 4.372 4.340 0.000 0.000 0.276 15 L C 0.976 177.831 176.870 -0.023 0.000 1.213 15 L CA 0.000 54.827 54.840 -0.023 0.000 0.843 15 L CB 0.039 42.078 42.059 -0.034 0.000 1.107 15 L HN 0.778 nan 8.230 nan 0.000 0.487 16 T N -1.086 113.452 114.554 -0.027 0.000 2.860 16 T HA 0.090 4.440 4.350 0.000 0.000 0.299 16 T C 0.364 175.046 174.700 -0.030 0.000 1.045 16 T CA -0.921 61.164 62.100 -0.025 0.000 1.071 16 T CB 0.373 69.226 68.868 -0.024 0.000 0.985 16 T HN 0.565 nan 8.240 nan 0.000 0.537 17 T N 2.094 116.634 114.554 -0.024 0.000 2.866 17 T HA 0.390 4.740 4.350 0.000 0.000 0.293 17 T C 1.630 176.311 174.700 -0.032 0.000 1.005 17 T CA 0.921 63.007 62.100 -0.024 0.000 1.162 17 T CB -0.252 68.606 68.868 -0.017 0.000 0.968 17 T HN 1.386 nan 8.240 nan 0.000 0.530 18 G N 3.138 111.916 108.800 -0.037 0.000 2.241 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 18 G C 0.399 175.256 174.900 -0.072 0.000 0.998 18 G CA 0.014 45.086 45.100 -0.046 0.000 0.621 18 G HN 0.785 nan 8.290 nan 0.000 0.519 19 S N 0.368 116.021 115.700 -0.079 0.000 2.545 19 S HA 0.482 4.952 4.470 0.000 0.000 0.275 19 S C 1.059 175.555 174.600 -0.173 0.000 1.299 19 S CA 0.079 58.209 58.200 -0.117 0.000 1.048 19 S CB 1.600 64.746 63.200 -0.090 0.000 0.938 19 S HN 0.490 nan 8.310 nan 0.000 0.496 20 Q N 0.204 119.820 119.800 -0.306 0.000 2.392 20 Q HA 0.193 4.533 4.340 0.000 0.000 0.219 20 Q C 0.268 175.958 176.000 -0.515 0.000 0.895 20 Q CA 0.241 55.724 55.803 -0.533 0.000 0.929 20 Q CB 0.356 28.462 28.738 -1.053 0.000 1.077 20 Q HN 0.900 nan 8.270 nan 0.000 0.532 21 c N -4.265 114.135 118.600 -0.333 0.000 3.311 21 c HA 0.851 5.421 4.570 0.000 0.000 0.325 21 c C 0.478 174.518 174.090 -0.082 0.000 1.352 21 c CA -0.655 55.583 56.329 -0.153 0.000 1.308 21 c CB 1.101 43.554 42.510 -0.095 0.000 1.619 21 c HN 0.133 nan 8.230 nan 0.000 0.469 22 A N -0.086 122.719 122.820 -0.026 0.000 2.192 22 A HA 0.613 4.933 4.320 0.000 0.000 0.208 22 A C 0.106 177.688 177.584 -0.003 0.000 1.220 22 A CA 1.207 53.234 52.037 -0.017 0.000 0.900 22 A CB -0.076 18.919 19.000 -0.008 0.000 0.937 22 A HN 1.068 nan 8.150 nan 0.000 0.487 23 D N -3.827 116.581 120.400 0.013 0.000 2.694 23 D HA 0.482 5.122 4.640 0.000 0.000 0.260 23 D C -0.544 175.779 176.300 0.039 0.000 1.250 23 D CA 1.007 55.019 54.000 0.020 0.000 0.763 23 D CB 1.136 41.946 40.800 0.018 0.000 1.311 23 D HN 1.010 nan 8.370 nan 0.000 0.420 24 G N 0.143 108.964 108.800 0.035 0.000 2.465 24 G HA2 -0.041 3.919 3.960 0.000 0.000 0.681 24 G HA3 -0.041 3.919 3.960 0.000 0.000 0.681 24 G C 0.288 175.213 174.900 0.041 0.000 1.340 24 G CA -0.311 44.816 45.100 0.044 0.000 0.884 24 G HN 0.532 nan 8.290 nan 0.000 0.650 25 L N -0.502 120.740 121.223 0.033 0.000 2.362 25 L HA 0.029 4.369 4.340 0.000 0.000 0.219 25 L C 2.027 178.919 176.870 0.038 0.000 1.134 25 L CA 1.100 55.955 54.840 0.024 0.000 0.807 25 L CB -0.044 42.020 42.059 0.009 0.000 0.927 25 L HN 0.576 nan 8.230 nan 0.000 0.447 26 c N -1.192 117.445 118.600 0.062 0.000 2.668 26 c HA 0.264 4.834 4.570 0.000 0.000 0.301 26 c C 0.832 175.010 174.090 0.146 0.000 1.351 26 c CA -1.080 55.303 56.329 0.090 0.000 1.757 26 c CB -0.921 41.637 42.510 0.079 0.000 2.179 26 c HN 0.502 nan 8.230 nan 0.000 0.586 27 c N 1.823 120.487 118.600 0.107 0.000 2.351 27 c HA 0.672 5.242 4.570 0.000 0.000 0.326 27 c C -1.049 173.066 174.090 0.042 0.000 1.272 27 c CA -0.097 56.283 56.329 0.085 0.000 1.650 27 c CB 0.368 42.914 42.510 0.059 0.000 2.257 27 c HN 0.640 nan 8.230 nan 0.000 0.505 28 D N 3.277 123.692 120.400 0.025 0.000 2.686 28 D HA 0.305 4.945 4.640 0.000 0.000 0.249 28 D C -0.379 175.916 176.300 -0.008 0.000 1.260 28 D CA 0.092 54.099 54.000 0.012 0.000 0.910 28 D CB 1.011 41.825 40.800 0.022 0.000 1.323 28 D HN 0.722 nan 8.370 nan 0.000 0.561 29 Q N 2.855 122.647 119.800 -0.013 0.000 2.453 29 Q HA -0.249 4.091 4.340 0.000 0.000 0.294 29 Q C 0.101 176.076 176.000 -0.043 0.000 1.295 29 Q CA 0.800 56.590 55.803 -0.022 0.000 0.853 29 Q CB -2.048 26.680 28.738 -0.017 0.000 1.193 29 Q HN 0.880 nan 8.270 nan 0.000 0.461 30 c N -2.541 116.026 118.600 -0.054 0.000 4.497 30 c HA -0.181 4.390 4.570 0.000 0.000 0.268 30 c C 0.497 174.488 174.090 -0.164 0.000 1.343 30 c CA 1.102 57.375 56.329 -0.094 0.000 1.742 30 c CB -1.553 40.908 42.510 -0.082 0.000 1.450 30 c HN 0.399 nan 8.230 nan 0.000 0.733 31 K N 0.118 120.433 120.400 -0.141 0.000 2.318 31 K HA 0.682 5.002 4.320 0.000 0.000 0.249 31 K C -0.283 176.249 176.600 -0.113 0.000 0.942 31 K CA -0.621 55.549 56.287 -0.194 0.000 0.808 31 K CB 0.858 33.306 32.500 -0.085 0.000 1.189 31 K HN 0.068 nan 8.250 nan 0.000 0.428 32 F N 1.805 121.759 119.950 0.007 0.000 2.572 32 F HA 0.141 4.668 4.527 0.000 0.000 0.370 32 F C 1.360 177.167 175.800 0.011 0.000 1.103 32 F CA 0.027 58.033 58.000 0.010 0.000 1.286 32 F CB -0.026 38.980 39.000 0.010 0.000 1.105 32 F HN 0.223 nan 8.300 nan 0.000 0.583 33 M N 3.525 123.257 119.600 0.220 0.000 2.240 33 M HA 0.172 4.652 4.480 0.000 0.000 0.333 33 M C 0.349 176.716 176.300 0.113 0.000 1.110 33 M CA -0.445 54.931 55.300 0.127 0.000 1.173 33 M CB 0.712 33.368 32.600 0.092 0.000 1.458 33 M HN 0.545 nan 8.290 nan 0.000 0.458 34 K N 1.135 121.584 120.400 0.081 0.000 2.258 34 K HA 0.164 4.484 4.320 0.000 0.000 0.264 34 K C -0.266 176.363 176.600 0.048 0.000 1.007 34 K CA -0.605 55.719 56.287 0.062 0.000 0.941 34 K CB 0.769 33.298 32.500 0.049 0.000 0.966 34 K HN 0.618 nan 8.250 nan 0.000 0.480 35 E N 0.554 120.768 120.200 0.024 0.000 2.529 35 E HA -0.033 4.317 4.350 0.000 0.000 0.259 35 E C 0.604 177.219 176.600 0.025 0.000 0.966 35 E CA 1.253 57.661 56.400 0.012 0.000 0.937 35 E CB -0.096 29.595 29.700 -0.015 0.000 0.923 35 E HN 0.855 nan 8.360 nan 0.000 0.468 36 G N 3.193 112.025 108.800 0.054 0.000 2.195 36 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 36 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 36 G C 0.346 175.379 174.900 0.221 0.000 0.984 36 G CA 0.203 45.347 45.100 0.073 0.000 0.633 36 G HN 0.636 nan 8.290 nan 0.000 0.525 37 T N 1.649 116.299 114.554 0.160 0.000 2.908 37 T HA 0.379 4.729 4.350 0.000 0.000 0.301 37 T C 0.865 175.654 174.700 0.149 0.000 1.019 37 T CA 0.185 62.364 62.100 0.132 0.000 1.152 37 T CB 1.867 70.783 68.868 0.080 0.000 0.966 37 T HN 0.508 nan 8.240 nan 0.000 0.540 38 V N 4.244 124.197 119.914 0.065 0.000 2.479 38 V HA 0.044 4.164 4.120 0.000 0.000 0.281 38 V C 1.418 177.451 176.094 -0.101 0.000 1.031 38 V CA -0.249 61.967 62.300 -0.140 0.000 1.038 38 V CB 0.193 31.909 31.823 -0.179 0.000 0.981 38 V HN 1.270 nan 8.190 nan 0.000 0.478 39 c N 3.078 121.598 118.600 -0.133 0.000 3.065 39 c HA 0.501 5.071 4.570 0.000 0.000 0.285 39 c C 0.814 174.856 174.090 -0.081 0.000 1.257 39 c CA -0.502 55.786 56.329 -0.069 0.000 1.691 39 c CB -0.708 41.786 42.510 -0.027 0.000 2.089 39 c HN 0.824 nan 8.230 nan 0.000 0.630 40 R N 1.083 121.504 120.500 -0.131 0.000 2.510 40 R HA 0.411 4.751 4.340 0.000 0.000 0.287 40 R C -1.255 174.967 176.300 -0.130 0.000 1.084 40 R CA -0.369 55.669 56.100 -0.103 0.000 0.934 40 R CB 0.734 30.985 30.300 -0.081 0.000 1.201 40 R HN 0.174 nan 8.270 nan 0.000 0.431 41 R N 2.567 123.012 120.500 -0.091 0.000 2.210 41 R HA 0.269 4.609 4.340 0.000 0.000 0.338 41 R C -0.304 175.959 176.300 -0.061 0.000 1.062 41 R CA -0.293 55.758 56.100 -0.081 0.000 0.902 41 R CB 1.261 31.528 30.300 -0.056 0.000 1.050 41 R HN 0.677 nan 8.270 nan 0.000 0.461 42 A N 3.668 126.451 122.820 -0.061 0.000 2.546 42 A HA 0.016 4.336 4.320 0.000 0.000 0.243 42 A C 1.011 178.579 177.584 -0.028 0.000 1.063 42 A CA 0.151 52.164 52.037 -0.041 0.000 0.757 42 A CB 0.264 19.244 19.000 -0.033 0.000 0.991 42 A HN 0.729 nan 8.150 nan 0.000 0.503 43 R N 2.065 122.552 120.500 -0.022 0.000 2.276 43 R HA 0.109 4.449 4.340 0.000 0.000 0.196 43 R C 1.236 177.529 176.300 -0.012 0.000 0.961 43 R CA 0.720 56.810 56.100 -0.016 0.000 1.024 43 R CB 0.338 30.630 30.300 -0.015 0.000 0.940 43 R HN 0.786 nan 8.270 nan 0.000 0.480 44 G N -0.214 108.580 108.800 -0.011 0.000 3.286 44 G HA2 0.030 3.990 3.960 0.000 0.000 0.166 44 G HA3 0.030 3.990 3.960 0.000 0.000 0.166 44 G C -0.313 174.584 174.900 -0.006 0.000 1.155 44 G CA -0.323 44.773 45.100 -0.007 0.000 0.871 44 G HN -0.073 nan 8.290 nan 0.000 0.637 45 D N 0.700 121.098 120.400 -0.004 0.000 2.339 45 D HA 0.146 4.786 4.640 0.000 0.000 0.217 45 D C -0.115 176.185 176.300 0.001 0.000 1.050 45 D CA 0.164 54.164 54.000 -0.001 0.000 0.856 45 D CB 0.382 41.182 40.800 0.001 0.000 0.922 45 D HN 0.092 nan 8.370 nan 0.000 0.518 46 D N 0.229 120.628 120.400 -0.002 0.000 2.398 46 D HA 0.189 4.829 4.640 0.000 0.000 0.247 46 D C 0.981 177.282 176.300 0.002 0.000 1.227 46 D CA -0.288 53.713 54.000 0.001 0.000 0.980 46 D CB 1.249 42.049 40.800 -0.001 0.000 1.106 46 D HN -0.050 nan 8.370 nan 0.000 0.493 47 L N 0.792 122.022 121.223 0.012 0.000 2.472 47 L HA 0.124 4.464 4.340 0.000 0.000 0.260 47 L C 0.657 177.516 176.870 -0.019 0.000 1.209 47 L CA -0.544 54.309 54.840 0.021 0.000 0.817 47 L CB 0.285 42.384 42.059 0.067 0.000 1.106 47 L HN 0.168 nan 8.230 nan 0.000 0.479 48 D N 0.416 120.780 120.400 -0.060 0.000 2.368 48 D HA 0.106 4.746 4.640 0.000 0.000 0.240 48 D C -0.527 175.598 176.300 -0.291 0.000 1.169 48 D CA 0.110 53.987 54.000 -0.205 0.000 0.906 48 D CB 0.608 41.216 40.800 -0.320 0.000 1.187 48 D HN 0.320 nan 8.370 nan 0.000 0.435 49 D N 0.107 120.308 120.400 -0.333 0.000 2.272 49 D HA 0.351 4.991 4.640 0.000 0.000 0.247 49 D C -0.511 175.525 176.300 -0.440 0.000 0.990 49 D CA -0.214 53.641 54.000 -0.242 0.000 0.931 49 D CB 0.944 41.688 40.800 -0.095 0.000 1.195 49 D HN 0.256 nan 8.370 nan 0.000 0.477 50 Y N -0.423 119.872 120.300 -0.007 0.000 2.499 50 Y HA 0.263 4.813 4.550 0.000 0.000 0.347 50 Y C 0.226 176.118 175.900 -0.014 0.000 0.987 50 Y CA -1.013 57.082 58.100 -0.008 0.000 1.044 50 Y CB 1.284 39.738 38.460 -0.010 0.000 1.245 50 Y HN 0.283 nan 8.280 nan 0.000 0.461 51 c N 2.372 121.058 118.600 0.143 0.000 2.676 51 c HA 0.016 4.586 4.570 0.000 0.000 0.416 51 c C 1.491 175.611 174.090 0.049 0.000 1.299 51 c CA -0.409 55.962 56.329 0.069 0.000 2.048 51 c CB -0.127 42.418 42.510 0.057 0.000 2.713 51 c HN 0.981 nan 8.230 nan 0.000 0.624 52 N N 0.409 119.098 118.700 -0.017 0.000 2.236 52 N HA 0.173 4.913 4.740 0.000 0.000 0.196 52 N C 1.051 176.507 175.510 -0.089 0.000 1.114 52 N CA 0.804 53.826 53.050 -0.047 0.000 0.859 52 N CB 0.175 38.626 38.487 -0.060 0.000 0.982 52 N HN 1.068 nan 8.380 nan 0.000 0.493 53 G N 1.295 110.032 108.800 -0.104 0.000 2.299 53 G HA2 -0.290 3.670 3.960 0.000 0.000 0.237 53 G HA3 -0.290 3.670 3.960 0.000 0.000 0.237 53 G C 0.569 175.298 174.900 -0.284 0.000 1.027 53 G CA 0.418 45.457 45.100 -0.101 0.000 0.619 53 G HN 0.637 nan 8.290 nan 0.000 0.513 54 I N -0.990 119.284 120.570 -0.494 0.000 4.102 54 I HA 0.635 4.805 4.170 0.000 0.000 0.325 54 I C 0.232 175.629 176.117 -1.199 0.000 1.471 54 I CA 0.320 61.144 61.300 -0.793 0.000 1.133 54 I CB 0.782 38.594 38.000 -0.313 0.000 1.184 54 I HN 0.495 nan 8.210 nan 0.000 0.451 55 S N -0.077 114.955 115.700 -1.114 0.000 2.570 55 S HA 0.773 5.243 4.470 0.000 0.000 0.270 55 S C 0.230 174.695 174.600 -0.226 0.000 1.149 55 S CA -0.168 57.666 58.200 -0.609 0.000 0.837 55 S CB 1.992 65.047 63.200 -0.242 0.000 1.124 55 S HN 0.144 nan 8.310 nan 0.000 0.465 56 A N 0.975 123.881 122.820 0.143 0.000 2.178 56 A HA 0.596 4.916 4.320 0.000 0.000 0.211 56 A C 1.139 178.785 177.584 0.105 0.000 1.157 56 A CA 0.543 52.727 52.037 0.245 0.000 0.780 56 A CB -0.889 18.273 19.000 0.269 0.000 0.828 56 A HN 1.289 nan 8.150 nan 0.000 0.476 57 G N -1.708 107.123 108.800 0.051 0.000 2.547 57 G HA2 0.371 4.331 3.960 0.000 0.000 0.291 57 G HA3 0.371 4.331 3.960 0.000 0.000 0.291 57 G C -0.343 174.567 174.900 0.015 0.000 1.211 57 G CA -0.019 45.098 45.100 0.029 0.000 0.950 57 G HN 0.415 nan 8.290 nan 0.000 0.504 58 c N 2.942 121.548 118.600 0.010 0.000 2.317 58 c HA 0.574 5.144 4.570 0.000 0.000 0.306 58 c C -1.919 172.171 174.090 0.001 0.000 1.087 58 c CA -2.001 54.330 56.329 0.003 0.000 1.529 58 c CB -0.332 42.175 42.510 -0.005 0.000 1.880 58 c HN 0.597 nan 8.230 nan 0.000 0.417 59 P HA 0.189 nan 4.420 nan 0.000 0.275 59 P C -0.581 176.727 177.300 0.013 0.000 1.227 59 P CA -0.177 62.928 63.100 0.008 0.000 0.781 59 P CB 0.629 32.334 31.700 0.010 0.000 0.906 60 R N 2.913 123.418 120.500 0.010 0.000 2.484 60 R HA 0.007 4.347 4.340 0.000 0.000 0.293 60 R C 0.603 176.919 176.300 0.028 0.000 1.023 60 R CA -0.288 55.819 56.100 0.011 0.000 1.037 60 R CB -0.104 30.200 30.300 0.007 0.000 0.951 60 R HN 0.441 nan 8.270 nan 0.000 0.418 61 N N 5.370 124.095 118.700 0.042 0.000 2.359 61 N HA -0.008 4.732 4.740 0.000 0.000 0.261 61 N C -2.073 173.465 175.510 0.047 0.000 1.267 61 N CA -0.683 52.412 53.050 0.075 0.000 0.864 61 N CB 0.530 39.079 38.487 0.103 0.000 1.063 61 N HN 0.460 nan 8.380 nan 0.000 0.474 62 P HA 0.000 nan 4.420 nan 0.000 0.000 62 P CA 0.000 63.114 63.100 0.023 0.000 0.000 62 P CB 0.000 31.709 31.700 0.014 0.000 0.000