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 3egr_1_B DATA FIRST_RESID 4 DATA SEQUENCE KEWPLWEVFV RSKQGLEHKH CGSLHATDAQ QALHXARDVY TRRQEGVSIW DATA SEQUENCE VVPSTAITAS AP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.732 176.600 0.219 0.000 0.988 4 K CA 0.000 56.371 56.287 0.140 0.000 0.838 4 K CB 0.000 32.602 32.500 0.170 0.000 1.064 5 E N 2.069 122.349 120.200 0.133 0.000 2.313 5 E HA 0.275 4.624 4.350 -0.000 0.000 0.272 5 E C -0.410 176.299 176.600 0.182 0.000 1.038 5 E CA -0.189 56.321 56.400 0.182 0.000 0.863 5 E CB 0.841 30.600 29.700 0.098 0.000 1.060 5 E HN 0.359 nan 8.360 nan 0.000 0.402 6 W N 4.012 125.369 121.300 0.095 0.000 2.319 6 W HA 0.259 4.918 4.660 -0.001 0.000 0.288 6 W C -1.970 174.689 176.519 0.233 0.000 0.959 6 W CA -1.737 55.710 57.345 0.170 0.000 1.784 6 W CB 0.569 30.104 29.460 0.124 0.000 1.848 6 W HN 0.272 nan 8.180 nan 0.000 0.408 7 P HA 0.093 nan 4.420 nan 0.000 0.272 7 P C -0.456 176.943 177.300 0.166 0.000 1.240 7 P CA -0.340 62.856 63.100 0.159 0.000 0.791 7 P CB 1.568 33.199 31.700 -0.114 0.000 0.978 8 L N 2.078 123.291 121.223 -0.017 0.000 2.371 8 L HA 0.347 4.686 4.340 -0.000 0.000 0.272 8 L C -0.846 175.821 176.870 -0.338 0.000 1.124 8 L CA 0.202 54.940 54.840 -0.171 0.000 0.816 8 L CB -0.113 41.852 42.059 -0.157 0.000 1.129 8 L HN 0.324 nan 8.230 nan 0.000 0.448 9 W N 3.500 124.787 121.300 -0.022 0.000 2.819 9 W HA 0.532 5.192 4.660 0.000 0.000 0.337 9 W C -0.450 176.096 176.519 0.045 0.000 1.077 9 W CA -0.635 56.734 57.345 0.042 0.000 1.226 9 W CB 1.242 30.742 29.460 0.067 0.000 1.419 9 W HN 0.319 nan 8.180 nan 0.000 0.502 10 E N 1.687 122.065 120.200 0.298 0.000 2.204 10 E HA 0.537 4.886 4.350 -0.000 0.000 0.276 10 E C -0.992 175.694 176.600 0.142 0.000 0.974 10 E CA -0.887 55.624 56.400 0.184 0.000 0.815 10 E CB 2.304 32.097 29.700 0.156 0.000 1.119 10 E HN 0.168 nan 8.360 nan 0.000 0.393 11 V N 3.636 123.467 119.914 -0.138 0.000 2.487 11 V HA 0.429 4.549 4.120 -0.000 0.000 0.298 11 V C -0.805 175.022 176.094 -0.444 0.000 1.028 11 V CA -0.749 61.483 62.300 -0.114 0.000 0.860 11 V CB 0.649 32.448 31.823 -0.041 0.000 0.991 11 V HN 0.447 nan 8.190 nan 0.000 0.427 12 F N 3.335 123.387 119.950 0.170 0.000 2.495 12 F HA 0.770 5.297 4.527 -0.001 0.000 0.327 12 F C -0.073 175.769 175.800 0.070 0.000 1.103 12 F CA -0.993 57.080 58.000 0.121 0.000 0.949 12 F CB 2.032 41.155 39.000 0.206 0.000 1.142 12 F HN 0.164 nan 8.300 nan 0.000 0.457 13 V N 3.156 123.129 119.914 0.097 0.000 2.656 13 V HA 0.558 4.678 4.120 -0.000 0.000 0.307 13 V C -0.594 175.366 176.094 -0.223 0.000 1.051 13 V CA -0.998 61.283 62.300 -0.032 0.000 0.893 13 V CB 2.147 33.931 31.823 -0.065 0.000 0.999 13 V HN 0.745 nan 8.190 nan 0.000 0.426 14 R N 2.829 123.043 120.500 -0.476 0.000 2.360 14 R HA 0.541 4.881 4.340 -0.000 0.000 0.318 14 R C 0.171 176.284 176.300 -0.311 0.000 0.950 14 R CA -0.204 55.559 56.100 -0.561 0.000 0.837 14 R CB 1.568 31.213 30.300 -1.091 0.000 1.165 14 R HN 0.927 nan 8.270 nan 0.000 0.458 15 S N 1.906 117.488 115.700 -0.197 0.000 2.600 15 S HA -0.004 4.466 4.470 -0.000 0.000 0.265 15 S C 1.312 175.845 174.600 -0.112 0.000 1.325 15 S CA -0.491 57.636 58.200 -0.123 0.000 1.002 15 S CB 1.808 64.956 63.200 -0.087 0.000 0.921 15 S HN 0.570 nan 8.310 nan 0.000 0.554 16 K N 0.953 121.307 120.400 -0.075 0.000 2.034 16 K HA -0.223 4.096 4.320 -0.000 0.000 0.214 16 K C 2.284 178.850 176.600 -0.057 0.000 1.051 16 K CA 2.359 58.611 56.287 -0.058 0.000 0.931 16 K CB -1.469 31.008 32.500 -0.038 0.000 0.715 16 K HN 0.793 nan 8.250 nan 0.000 0.446 17 Q N -0.339 119.429 119.800 -0.053 0.000 2.170 17 Q HA 0.141 4.481 4.340 -0.000 0.000 0.203 17 Q C 1.222 177.189 176.000 -0.056 0.000 0.976 17 Q CA 1.445 57.220 55.803 -0.046 0.000 0.858 17 Q CB -0.541 28.174 28.738 -0.039 0.000 0.907 17 Q HN 0.655 nan 8.270 nan 0.000 0.433 18 G N -1.138 107.615 108.800 -0.078 0.000 2.606 18 G HA2 0.263 4.223 3.960 -0.000 0.000 0.252 18 G HA3 0.263 4.223 3.960 -0.000 0.000 0.252 18 G C -0.014 174.827 174.900 -0.098 0.000 1.206 18 G CA -0.471 44.575 45.100 -0.091 0.000 0.861 18 G HN 0.298 nan 8.290 nan 0.000 0.561 19 L N -0.373 120.798 121.223 -0.086 0.000 2.664 19 L HA 0.287 4.626 4.340 -0.000 0.000 0.233 19 L C 0.549 177.369 176.870 -0.084 0.000 1.113 19 L CA 0.208 55.005 54.840 -0.071 0.000 0.896 19 L CB 0.050 42.085 42.059 -0.039 0.000 1.163 19 L HN 0.660 nan 8.230 nan 0.000 0.497 20 E N -1.123 119.005 120.200 -0.120 0.000 2.392 20 E HA 0.195 4.545 4.350 -0.000 0.000 0.279 20 E C -1.274 175.207 176.600 -0.198 0.000 0.964 20 E CA -0.740 55.594 56.400 -0.109 0.000 0.777 20 E CB 0.971 30.652 29.700 -0.032 0.000 1.249 20 E HN -0.013 nan 8.360 nan 0.000 0.449 21 H N 1.280 120.177 119.070 -0.288 0.000 2.899 21 H HA 0.278 4.834 4.556 -0.000 0.000 0.303 21 H C -0.339 174.962 175.328 -0.045 0.000 1.042 21 H CA 0.303 56.174 56.048 -0.296 0.000 1.479 21 H CB 0.590 29.935 29.762 -0.695 0.000 1.493 21 H HN 0.101 nan 8.280 nan 0.000 0.534 22 K N 2.289 122.739 120.400 0.085 0.000 2.159 22 K HA 0.148 4.468 4.320 -0.000 0.000 0.266 22 K C -0.136 176.580 176.600 0.195 0.000 0.975 22 K CA -0.767 55.601 56.287 0.136 0.000 0.865 22 K CB 1.466 33.978 32.500 0.020 0.000 1.087 22 K HN 0.687 nan 8.250 nan 0.000 0.446 23 H N 2.267 121.419 119.070 0.135 0.000 2.886 23 H HA 0.001 4.557 4.556 0.000 0.000 0.329 23 H C 0.226 175.400 175.328 -0.256 0.000 1.044 23 H CA 0.189 56.096 56.048 -0.235 0.000 1.456 23 H CB 0.674 30.313 29.762 -0.204 0.000 1.464 23 H HN 0.905 nan 8.280 nan 0.000 0.573 24 C N 2.588 121.397 119.300 -0.818 0.000 3.657 24 C HA 0.694 5.154 4.460 -0.000 0.000 0.291 24 C C 0.775 175.166 174.990 -0.999 0.000 1.572 24 C CA 0.165 58.726 59.018 -0.762 0.000 1.818 24 C CB -0.560 26.814 27.740 -0.611 0.000 2.903 24 C HN 0.985 nan 8.230 nan 0.000 0.632 25 G N 1.039 109.118 108.800 -1.201 0.000 2.352 25 G HA2 0.484 4.444 3.960 -0.000 0.000 0.283 25 G HA3 0.484 4.444 3.960 -0.000 0.000 0.283 25 G C -1.170 173.544 174.900 -0.310 0.000 1.308 25 G CA 0.189 44.899 45.100 -0.651 0.000 0.892 25 G HN 1.332 nan 8.290 nan 0.000 0.504 26 S N -1.069 114.633 115.700 0.004 0.000 2.546 26 S HA 0.898 5.368 4.470 -0.000 0.000 0.274 26 S C -0.967 173.707 174.600 0.124 0.000 1.121 26 S CA -0.345 57.909 58.200 0.089 0.000 0.887 26 S CB 1.970 65.207 63.200 0.061 0.000 1.094 26 S HN 2.174 nan 8.310 nan 0.000 0.474 27 L N -1.435 119.862 121.223 0.124 0.000 2.540 27 L HA 0.748 5.087 4.340 -0.000 0.000 0.256 27 L C -1.293 175.653 176.870 0.127 0.000 1.001 27 L CA -1.027 53.882 54.840 0.115 0.000 0.843 27 L CB 0.475 42.635 42.059 0.167 0.000 1.436 27 L HN 0.807 nan 8.230 nan 0.000 0.410 28 H N 0.479 119.765 119.070 0.360 0.000 2.502 28 H HA 0.935 5.490 4.556 -0.000 0.000 0.327 28 H C -0.214 175.470 175.328 0.594 0.000 1.099 28 H CA 0.399 56.748 56.048 0.502 0.000 1.323 28 H CB 1.697 31.724 29.762 0.441 0.000 1.450 28 H HN 1.068 nan 8.280 nan 0.000 0.502 29 A N 0.878 124.097 122.820 0.665 0.000 2.612 29 A HA 0.359 4.679 4.320 -0.000 0.000 0.293 29 A C 0.973 178.525 177.584 -0.054 0.000 1.075 29 A CA -0.253 51.866 52.037 0.138 0.000 0.680 29 A CB 0.537 19.446 19.000 -0.152 0.000 1.279 29 A HN 0.765 nan 8.150 nan 0.000 0.411 30 T N -1.886 112.303 114.554 -0.608 0.000 2.985 30 T HA 0.252 4.602 4.350 -0.000 0.000 0.266 30 T C 0.364 175.016 174.700 -0.079 0.000 1.076 30 T CA 1.704 63.514 62.100 -0.483 0.000 1.135 30 T CB -0.634 67.841 68.868 -0.656 0.000 0.890 30 T HN 1.037 nan 8.240 nan 0.000 0.480 31 D N -1.104 119.236 120.400 -0.100 0.000 2.692 31 D HA 0.627 5.267 4.640 -0.000 0.000 0.303 31 D C 1.013 177.029 176.300 -0.473 0.000 1.278 31 D CA -0.322 53.667 54.000 -0.019 0.000 0.852 31 D CB 0.841 41.606 40.800 -0.057 0.000 1.375 31 D HN -0.025 nan 8.370 nan 0.000 0.453 32 A N -0.554 122.011 122.820 -0.425 0.000 1.933 32 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 32 A C 1.838 179.156 177.584 -0.443 0.000 1.175 32 A CA 1.464 53.090 52.037 -0.686 0.000 0.628 32 A CB -0.726 18.171 19.000 -0.171 0.000 0.814 32 A HN 0.473 nan 8.150 nan 0.000 0.444 33 Q N -0.650 118.998 119.800 -0.254 0.000 2.079 33 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 33 Q C 2.170 178.071 176.000 -0.166 0.000 0.974 33 Q CA 1.726 57.434 55.803 -0.159 0.000 0.840 33 Q CB -0.473 28.205 28.738 -0.100 0.000 0.898 33 Q HN 0.891 nan 8.270 nan 0.000 0.430 34 Q N 0.019 119.680 119.800 -0.231 0.000 2.084 34 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 34 Q C 1.929 177.807 176.000 -0.202 0.000 0.978 34 Q CA 1.343 57.026 55.803 -0.200 0.000 0.844 34 Q CB -0.023 28.564 28.738 -0.251 0.000 0.898 34 Q HN 0.340 nan 8.270 nan 0.000 0.426 35 A N 0.730 123.290 122.820 -0.434 0.000 1.940 35 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 35 A C 2.026 179.499 177.584 -0.185 0.000 1.176 35 A CA 1.217 52.984 52.037 -0.449 0.000 0.631 35 A CB -0.665 17.709 19.000 -1.044 0.000 0.814 35 A HN 0.439 nan 8.150 nan 0.000 0.446 36 L N -1.333 119.800 121.223 -0.150 0.000 2.027 36 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 36 L C 1.783 178.664 176.870 0.018 0.000 1.074 36 L CA 0.943 55.767 54.840 -0.026 0.000 0.745 36 L CB -0.762 41.291 42.059 -0.010 0.000 0.898 36 L HN 0.665 nan 8.230 nan 0.000 0.433 40 R N 0.707 121.195 120.500 -0.019 0.000 2.081 40 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 40 R C 1.685 177.925 176.300 -0.100 0.000 1.131 40 R CA 2.430 58.502 56.100 -0.046 0.000 0.960 40 R CB -0.336 29.918 30.300 -0.077 0.000 0.856 40 R HN 0.473 nan 8.270 nan 0.000 0.436 41 D N -0.719 119.574 120.400 -0.178 0.000 2.117 41 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 41 D C 1.664 177.875 176.300 -0.148 0.000 0.982 41 D CA 1.049 54.944 54.000 -0.176 0.000 0.828 41 D CB 0.178 40.856 40.800 -0.202 0.000 0.967 41 D HN 0.145 nan 8.370 nan 0.000 0.464 42 V N -0.878 118.902 119.914 -0.222 0.000 2.949 42 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 42 V C 0.813 176.715 176.094 -0.320 0.000 1.086 42 V CA 0.777 62.878 62.300 -0.332 0.000 1.097 42 V CB -0.100 31.402 31.823 -0.536 0.000 0.762 42 V HN 0.218 nan 8.190 nan 0.000 0.470 43 Y N 0.027 120.302 120.300 -0.041 0.000 2.445 43 Y HA 0.315 4.865 4.550 -0.000 0.000 0.247 43 Y C 1.229 177.101 175.900 -0.046 0.000 1.129 43 Y CA 0.070 58.142 58.100 -0.047 0.000 1.251 43 Y CB 0.055 38.483 38.460 -0.055 0.000 1.176 43 Y HN 0.341 nan 8.280 nan 0.000 0.522 44 T N -2.278 112.322 114.554 0.076 0.000 2.883 44 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 44 T C 0.138 174.836 174.700 -0.003 0.000 1.041 44 T CA -0.998 61.121 62.100 0.030 0.000 1.007 44 T CB 2.065 70.943 68.868 0.017 0.000 1.220 44 T HN -0.076 nan 8.240 nan 0.000 0.552 45 R N 0.833 121.328 120.500 -0.009 0.000 2.997 45 R HA 0.307 4.647 4.340 -0.000 0.000 0.358 45 R C -0.015 176.272 176.300 -0.022 0.000 1.191 45 R CA -0.300 55.790 56.100 -0.017 0.000 1.113 45 R CB -0.215 30.078 30.300 -0.013 0.000 1.433 45 R HN 0.782 nan 8.270 nan 0.000 0.584 46 R N 0.466 120.949 120.500 -0.030 0.000 3.416 46 R HA -0.217 4.123 4.340 -0.000 0.000 0.263 46 R C -0.657 175.630 176.300 -0.021 0.000 1.053 46 R CA 0.806 56.888 56.100 -0.031 0.000 0.705 46 R CB -1.548 28.733 30.300 -0.031 0.000 1.124 46 R HN 0.483 nan 8.270 nan 0.000 0.444 47 Q N 0.665 120.455 119.800 -0.017 0.000 2.235 47 Q HA 0.259 4.599 4.340 -0.000 0.000 0.250 47 Q C -0.210 175.782 176.000 -0.013 0.000 0.909 47 Q CA -0.662 55.132 55.803 -0.015 0.000 0.910 47 Q CB 1.245 29.973 28.738 -0.016 0.000 1.223 47 Q HN 0.127 nan 8.270 nan 0.000 0.432 48 E N 0.535 120.728 120.200 -0.011 0.000 2.480 48 E HA 0.087 4.437 4.350 -0.000 0.000 0.258 48 E C 0.449 177.042 176.600 -0.012 0.000 0.984 48 E CA 0.846 57.240 56.400 -0.009 0.000 0.930 48 E CB 0.212 29.907 29.700 -0.007 0.000 0.936 48 E HN 0.911 nan 8.360 nan 0.000 0.466 49 G N 2.180 110.975 108.800 -0.009 0.000 2.131 49 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.223 49 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.223 49 G C -0.004 174.880 174.900 -0.026 0.000 0.990 49 G CA -0.085 45.007 45.100 -0.014 0.000 0.671 49 G HN 0.428 nan 8.290 nan 0.000 0.521 50 V N 1.023 120.924 119.914 -0.022 0.000 2.439 50 V HA 0.692 4.812 4.120 -0.000 0.000 0.282 50 V C 0.774 176.859 176.094 -0.015 0.000 1.039 50 V CA 0.207 62.484 62.300 -0.038 0.000 0.913 50 V CB 1.693 33.499 31.823 -0.028 0.000 0.983 50 V HN 0.507 nan 8.190 nan 0.000 0.460 51 S N 5.951 121.621 115.700 -0.049 0.000 2.457 51 S HA 0.682 5.151 4.470 -0.000 0.000 0.289 51 S C -0.619 174.028 174.600 0.079 0.000 1.163 51 S CA -0.567 57.659 58.200 0.043 0.000 1.078 51 S CB 0.226 63.467 63.200 0.067 0.000 0.987 51 S HN 0.517 nan 8.310 nan 0.000 0.482 52 I N 4.576 125.259 120.570 0.189 0.000 2.433 52 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 52 I C -0.951 175.431 176.117 0.441 0.000 1.001 52 I CA -0.793 60.652 61.300 0.242 0.000 1.119 52 I CB 1.368 39.475 38.000 0.178 0.000 1.289 52 I HN 0.548 nan 8.210 nan 0.000 0.438 53 W N 5.987 127.433 121.300 0.243 0.000 2.573 53 W HA 0.587 5.247 4.660 -0.001 0.000 0.326 53 W C -0.486 176.195 176.519 0.270 0.000 1.049 53 W CA -1.166 56.288 57.345 0.181 0.000 1.220 53 W CB 1.626 31.134 29.460 0.081 0.000 1.373 53 W HN 0.144 nan 8.180 nan 0.000 0.507 54 V N 1.356 121.516 119.914 0.410 0.000 2.628 54 V HA 0.906 5.026 4.120 -0.000 0.000 0.306 54 V C -0.898 175.474 176.094 0.463 0.000 1.045 54 V CA -1.065 61.478 62.300 0.404 0.000 0.905 54 V CB 1.477 33.414 31.823 0.190 0.000 0.997 54 V HN 0.213 nan 8.190 nan 0.000 0.436 55 V N 3.789 124.042 119.914 0.565 0.000 2.668 55 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 55 V C -2.698 173.559 176.094 0.272 0.000 1.071 55 V CA -1.820 60.722 62.300 0.403 0.000 0.894 55 V CB 2.107 34.135 31.823 0.341 0.000 1.008 55 V HN 0.821 nan 8.190 nan 0.000 0.425 56 P HA 0.161 nan 4.420 nan 0.000 0.268 56 P C 0.900 178.088 177.300 -0.187 0.000 1.204 56 P CA 0.357 63.169 63.100 -0.479 0.000 0.768 56 P CB 0.774 32.139 31.700 -0.558 0.000 0.842 57 S N 1.948 117.541 115.700 -0.179 0.000 2.387 57 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 57 S C 1.856 176.415 174.600 -0.069 0.000 1.035 57 S CA 2.189 60.344 58.200 -0.074 0.000 1.014 57 S CB -1.155 62.004 63.200 -0.068 0.000 0.836 57 S HN 0.716 nan 8.310 nan 0.000 0.466 58 T N 0.673 115.163 114.554 -0.108 0.000 2.849 58 T HA -0.037 4.313 4.350 -0.000 0.000 0.270 58 T C 1.729 176.393 174.700 -0.060 0.000 1.066 58 T CA 1.138 63.191 62.100 -0.079 0.000 1.130 58 T CB -0.464 68.347 68.868 -0.095 0.000 0.864 58 T HN 0.378 nan 8.240 nan 0.000 0.481 59 A N 0.985 123.767 122.820 -0.064 0.000 2.066 59 A HA 0.365 4.684 4.320 -0.000 0.000 0.218 59 A C 1.195 178.768 177.584 -0.019 0.000 1.157 59 A CA 0.118 52.131 52.037 -0.040 0.000 0.670 59 A CB -0.507 18.471 19.000 -0.037 0.000 0.804 59 A HN 0.648 nan 8.150 nan 0.000 0.453 60 I N 1.107 121.674 120.570 -0.004 0.000 2.395 60 I HA 0.168 4.337 4.170 -0.000 0.000 0.289 60 I C -0.386 175.729 176.117 -0.004 0.000 1.023 60 I CA 0.009 61.315 61.300 0.009 0.000 1.350 60 I CB 1.478 39.498 38.000 0.034 0.000 1.409 60 I HN -0.043 nan 8.210 nan 0.000 0.507 61 T N 5.785 120.335 114.554 -0.006 0.000 2.779 61 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 61 T C -0.110 174.587 174.700 -0.005 0.000 0.987 61 T CA -0.527 61.568 62.100 -0.008 0.000 0.966 61 T CB 1.553 70.414 68.868 -0.011 0.000 0.933 61 T HN 0.686 nan 8.240 nan 0.000 0.442 62 A N 2.719 125.536 122.820 -0.004 0.000 2.320 62 A HA 0.789 5.108 4.320 -0.000 0.000 0.334 62 A C 0.513 178.096 177.584 -0.002 0.000 1.147 62 A CA -0.863 51.172 52.037 -0.002 0.000 0.820 62 A CB 0.648 19.646 19.000 -0.003 0.000 1.218 62 A HN 0.866 nan 8.150 nan 0.000 0.482 63 S N 0.878 116.578 115.700 -0.000 0.000 2.564 63 S HA 0.537 5.006 4.470 -0.000 0.000 0.278 63 S C 0.403 175.004 174.600 0.001 0.000 1.333 63 S CA -0.080 58.120 58.200 0.000 0.000 1.048 63 S CB 0.881 64.082 63.200 0.002 0.000 0.900 63 S HN 1.695 nan 8.310 nan 0.000 0.505 64 A N 3.288 126.108 122.820 0.001 0.000 2.425 64 A HA 0.588 4.907 4.320 -0.000 0.000 0.249 64 A C -1.271 176.314 177.584 0.002 0.000 1.084 64 A CA -1.112 50.926 52.037 0.001 0.000 0.781 64 A CB -1.280 17.720 19.000 0.001 0.000 1.019 64 A HN 0.833 nan 8.150 nan 0.000 0.490 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.102 63.100 0.004 0.000 0.000 65 P CB 0.000 31.703 31.700 0.004 0.000 0.000