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 1dtj_1_B DATA FIRST_RESID 4 DATA SEQUENCE MKELVEMAVP ENLVGAIXXX XXXTLVEYQE LTGARIQISX XXXXXXXTRN DATA SEQUENCE RRVTITGSPA ATQAAQYLIS QRVTYE 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 M HA 0.000 nan 4.480 nan 0.000 0.000 4 M C 0.000 176.301 176.300 0.001 0.000 0.000 4 M CA 0.000 55.300 55.300 0.000 0.000 0.000 4 M CB 0.000 32.600 32.600 0.000 0.000 0.000 5 K N 0.015 120.416 120.400 0.002 0.000 2.316 5 K HA 0.938 5.260 4.320 0.004 0.000 0.251 5 K C -0.936 175.667 176.600 0.004 0.000 0.934 5 K CA -0.076 56.213 56.287 0.004 0.000 0.802 5 K CB 1.561 34.063 32.500 0.004 0.000 1.171 5 K HN 1.080 nan 8.250 nan 0.000 0.426 6 E N 0.183 120.386 120.200 0.005 0.000 2.456 6 E HA 0.730 5.083 4.350 0.004 0.000 0.276 6 E C -1.312 175.292 176.600 0.007 0.000 0.981 6 E CA -0.957 55.446 56.400 0.005 0.000 0.814 6 E CB 1.845 31.548 29.700 0.004 0.000 1.382 6 E HN 0.478 nan 8.360 nan 0.000 0.459 7 L N 1.083 122.311 121.223 0.008 0.000 2.346 7 L HA 0.699 5.042 4.340 0.004 0.000 0.274 7 L C -1.647 175.229 176.870 0.010 0.000 1.007 7 L CA -0.896 53.950 54.840 0.010 0.000 0.818 7 L CB 1.906 43.970 42.059 0.009 0.000 1.284 7 L HN 0.509 nan 8.230 nan 0.000 0.424 8 V N 3.782 123.704 119.914 0.013 0.000 2.588 8 V HA 0.486 4.608 4.120 0.004 0.000 0.304 8 V C -0.695 175.408 176.094 0.015 0.000 1.042 8 V CA -0.550 61.758 62.300 0.014 0.000 0.877 8 V CB 1.840 33.673 31.823 0.017 0.000 0.996 8 V HN 0.813 nan 8.190 nan 0.000 0.425 9 E N 5.004 125.212 120.200 0.013 0.000 2.222 9 E HA 0.798 5.151 4.350 0.004 0.000 0.267 9 E C -0.932 175.676 176.600 0.014 0.000 0.884 9 E CA -0.654 55.754 56.400 0.013 0.000 0.764 9 E CB 1.874 31.580 29.700 0.011 0.000 1.169 9 E HN 0.776 nan 8.360 nan 0.000 0.413 10 M N 1.153 120.762 119.600 0.015 0.000 2.667 10 M HA 0.827 5.309 4.480 0.004 0.000 0.286 10 M C -1.509 174.799 176.300 0.012 0.000 1.270 10 M CA -1.084 54.224 55.300 0.014 0.000 0.826 10 M CB 1.991 34.600 32.600 0.016 0.000 1.743 10 M HN 0.357 nan 8.290 nan 0.000 0.460 11 A N 1.272 124.098 122.820 0.010 0.000 2.330 11 A HA 0.839 5.161 4.320 0.004 0.000 0.327 11 A C -1.098 176.491 177.584 0.008 0.000 1.155 11 A CA -0.747 51.296 52.037 0.008 0.000 0.803 11 A CB 1.525 20.529 19.000 0.007 0.000 1.208 11 A HN 0.658 nan 8.150 nan 0.000 0.477 12 V N 3.374 123.293 119.914 0.008 0.000 2.823 12 V HA 0.442 4.564 4.120 0.004 0.000 0.312 12 V C -2.498 173.600 176.094 0.006 0.000 1.072 12 V CA -1.909 60.395 62.300 0.008 0.000 0.937 12 V CB 2.421 34.251 31.823 0.011 0.000 1.013 12 V HN 0.784 nan 8.190 nan 0.000 0.430 13 P HA 0.104 nan 4.420 nan 0.000 0.268 13 P C 0.475 177.777 177.300 0.002 0.000 1.204 13 P CA 0.146 63.248 63.100 0.003 0.000 0.768 13 P CB 0.752 32.454 31.700 0.003 0.000 0.842 14 E N 4.066 124.267 120.200 0.001 0.000 2.130 14 E HA -0.279 4.074 4.350 0.004 0.000 0.196 14 E C 1.058 177.658 176.600 -0.001 0.000 0.998 14 E CA 2.270 58.670 56.400 0.000 0.000 0.806 14 E CB -0.868 28.832 29.700 -0.000 0.000 0.738 14 E HN 0.500 nan 8.360 nan 0.000 0.459 15 N N -0.294 118.406 118.700 -0.001 0.000 2.184 15 N HA -0.182 4.561 4.740 0.004 0.000 0.190 15 N C 0.941 176.450 175.510 -0.002 0.000 1.011 15 N CA 1.139 54.188 53.050 -0.002 0.000 0.867 15 N CB -0.101 38.386 38.487 -0.001 0.000 0.993 15 N HN 0.153 nan 8.380 nan 0.000 0.433 16 L N 0.504 121.727 121.223 -0.001 0.000 2.640 16 L HA 0.192 4.535 4.340 0.004 0.000 0.230 16 L C 1.866 178.733 176.870 -0.004 0.000 1.123 16 L CA 0.247 55.086 54.840 -0.001 0.000 0.900 16 L CB -0.509 41.552 42.059 0.003 0.000 1.146 16 L HN 0.047 nan 8.230 nan 0.000 0.484 17 V N 1.016 120.927 119.914 -0.004 0.000 2.439 17 V HA -0.279 3.843 4.120 0.004 0.000 0.253 17 V C 2.504 178.588 176.094 -0.016 0.000 1.074 17 V CA 2.129 64.425 62.300 -0.007 0.000 1.076 17 V CB -1.053 30.767 31.823 -0.006 0.000 0.664 17 V HN 0.573 nan 8.190 nan 0.000 0.461 18 G N -0.888 107.902 108.800 -0.017 0.000 2.464 18 G HA2 -0.011 3.952 3.960 0.004 0.000 0.217 18 G HA3 -0.011 3.952 3.960 0.004 0.000 0.217 18 G C 1.490 176.370 174.900 -0.034 0.000 1.138 18 G CA 0.609 45.694 45.100 -0.025 0.000 0.793 18 G HN 0.640 nan 8.290 nan 0.000 0.539 19 A N -0.273 122.531 122.820 -0.026 0.000 2.239 19 A HA 0.523 4.845 4.320 0.004 0.000 0.209 19 A C 0.926 178.484 177.584 -0.043 0.000 1.171 19 A CA 0.193 52.213 52.037 -0.028 0.000 0.768 19 A CB -0.260 18.734 19.000 -0.010 0.000 0.790 19 A HN 0.503 nan 8.150 nan 0.000 0.478 28 L N 1.886 122.950 121.223 -0.265 0.000 2.291 28 L HA 0.319 4.661 4.340 0.004 0.000 0.214 28 L C 2.031 178.869 176.870 -0.054 0.000 1.120 28 L CA 1.170 55.910 54.840 -0.166 0.000 0.799 28 L CB -0.095 41.915 42.059 -0.082 0.000 0.925 28 L HN 0.291 nan 8.230 nan 0.000 0.446 29 V N -0.066 119.815 119.914 -0.055 0.000 2.591 29 V HA -0.189 3.933 4.120 0.004 0.000 0.249 29 V C 2.420 178.529 176.094 0.025 0.000 1.053 29 V CA 1.781 64.077 62.300 -0.006 0.000 1.068 29 V CB -0.292 31.523 31.823 -0.013 0.000 0.689 29 V HN 0.538 nan 8.190 nan 0.000 0.462 30 E N -0.546 119.659 120.200 0.008 0.000 2.152 30 E HA -0.198 4.154 4.350 0.004 0.000 0.192 30 E C 2.096 178.837 176.600 0.235 0.000 0.983 30 E CA 1.205 57.656 56.400 0.085 0.000 0.818 30 E CB -0.157 29.585 29.700 0.070 0.000 0.758 30 E HN 0.760 nan 8.360 nan 0.000 0.467 31 Y N 0.579 120.887 120.300 0.015 0.000 2.263 31 Y HA -0.128 4.422 4.550 0.001 0.000 0.292 31 Y C 2.588 178.498 175.900 0.018 0.000 1.130 31 Y CA 0.611 58.722 58.100 0.018 0.000 1.179 31 Y CB 0.218 38.688 38.460 0.016 0.000 0.998 31 Y HN 0.137 nan 8.280 nan 0.000 0.532 32 Q N 0.132 120.038 119.800 0.175 0.000 2.119 32 Q HA -0.218 4.124 4.340 0.004 0.000 0.201 32 Q C 1.904 177.949 176.000 0.075 0.000 0.972 32 Q CA 1.306 57.168 55.803 0.099 0.000 0.847 32 Q CB -0.053 28.725 28.738 0.067 0.000 0.903 32 Q HN 0.531 nan 8.270 nan 0.000 0.433 33 E N 0.648 120.895 120.200 0.079 0.000 2.112 33 E HA -0.087 4.265 4.350 0.004 0.000 0.190 33 E C 1.966 178.600 176.600 0.056 0.000 0.979 33 E CA 0.201 56.636 56.400 0.058 0.000 0.814 33 E CB 0.152 29.883 29.700 0.052 0.000 0.762 33 E HN 0.260 nan 8.360 nan 0.000 0.460 34 L N 0.385 121.655 121.223 0.078 0.000 2.017 34 L HA -0.155 4.187 4.340 0.004 0.000 0.208 34 L C 2.666 179.551 176.870 0.026 0.000 1.073 34 L CA 1.888 56.760 54.840 0.054 0.000 0.745 34 L CB -0.325 41.771 42.059 0.061 0.000 0.894 34 L HN 0.380 nan 8.230 nan 0.000 0.432 35 T N -5.028 109.542 114.554 0.027 0.000 3.037 35 T HA 0.169 4.521 4.350 0.004 0.000 0.252 35 T C 1.402 176.112 174.700 0.017 0.000 1.073 35 T CA 0.578 62.685 62.100 0.012 0.000 1.091 35 T CB 0.632 69.502 68.868 0.004 0.000 0.935 35 T HN 0.448 nan 8.240 nan 0.000 0.488 36 G N 1.267 110.082 108.800 0.026 0.000 2.157 36 G HA2 0.048 4.010 3.960 0.004 0.000 0.248 36 G HA3 0.048 4.010 3.960 0.004 0.000 0.248 36 G C 0.170 175.083 174.900 0.022 0.000 0.979 36 G CA -0.064 45.049 45.100 0.022 0.000 0.650 36 G HN 1.195 nan 8.290 nan 0.000 0.529 37 A N -0.616 122.222 122.820 0.029 0.000 2.320 37 A HA 1.013 5.335 4.320 0.004 0.000 0.334 37 A C 0.400 178.006 177.584 0.037 0.000 1.147 37 A CA 0.813 52.867 52.037 0.029 0.000 0.820 37 A CB 0.856 19.873 19.000 0.029 0.000 1.218 37 A HN 1.862 nan 8.150 nan 0.000 0.482 38 R N 1.152 121.670 120.500 0.030 0.000 2.254 38 R HA 0.655 4.997 4.340 0.004 0.000 0.318 38 R C -0.799 175.521 176.300 0.034 0.000 1.031 38 R CA -0.112 56.006 56.100 0.030 0.000 0.905 38 R CB -0.198 30.115 30.300 0.022 0.000 1.050 38 R HN 0.706 nan 8.270 nan 0.000 0.456 39 I N 1.748 122.342 120.570 0.040 0.000 2.436 39 I HA 0.600 4.772 4.170 0.004 0.000 0.289 39 I C 0.420 176.555 176.117 0.030 0.000 1.010 39 I CA -0.862 60.463 61.300 0.043 0.000 1.098 39 I CB 2.144 40.184 38.000 0.067 0.000 1.266 39 I HN 0.803 nan 8.210 nan 0.000 0.434 40 Q N 6.953 126.767 119.800 0.024 0.000 2.292 40 Q HA 0.622 4.965 4.340 0.004 0.000 0.270 40 Q C -1.198 174.811 176.000 0.015 0.000 1.024 40 Q CA -0.625 55.188 55.803 0.016 0.000 0.768 40 Q CB 2.389 31.135 28.738 0.014 0.000 1.250 40 Q HN 0.533 nan 8.270 nan 0.000 0.447 41 I N 2.584 123.161 120.570 0.010 0.000 2.385 41 I HA 0.351 4.523 4.170 0.004 0.000 0.294 41 I C 1.217 177.337 176.117 0.005 0.000 0.988 41 I CA -0.447 60.858 61.300 0.008 0.000 1.265 41 I CB 1.342 39.344 38.000 0.004 0.000 1.388 41 I HN 0.927 nan 8.210 nan 0.000 0.480 52 R N 1.606 122.107 120.500 0.002 0.000 2.093 52 R HA 0.303 4.645 4.340 0.004 0.000 0.224 52 R C 0.770 177.071 176.300 0.002 0.000 1.101 52 R CA 1.140 57.241 56.100 0.002 0.000 0.979 52 R CB -0.807 29.494 30.300 0.002 0.000 0.877 52 R HN 0.805 nan 8.270 nan 0.000 0.441 53 N N 0.329 119.030 118.700 0.003 0.000 2.319 53 N HA 0.342 5.084 4.740 0.004 0.000 0.305 53 N C -1.078 174.434 175.510 0.004 0.000 1.103 53 N CA -0.686 52.366 53.050 0.003 0.000 0.815 53 N CB 1.747 40.236 38.487 0.004 0.000 1.288 53 N HN 0.264 nan 8.380 nan 0.000 0.493 54 R N 0.730 121.233 120.500 0.004 0.000 2.486 54 R HA 0.546 4.888 4.340 0.004 0.000 0.286 54 R C 0.534 176.838 176.300 0.006 0.000 0.999 54 R CA -0.642 55.461 56.100 0.005 0.000 0.993 54 R CB 0.634 30.936 30.300 0.004 0.000 1.084 54 R HN 0.564 nan 8.270 nan 0.000 0.487 55 R N 1.284 121.788 120.500 0.007 0.000 2.357 55 R HA 0.444 4.787 4.340 0.004 0.000 0.296 55 R C -0.294 176.012 176.300 0.011 0.000 1.052 55 R CA -0.467 55.638 56.100 0.009 0.000 0.988 55 R CB 0.698 31.002 30.300 0.008 0.000 1.025 55 R HN 0.439 nan 8.270 nan 0.000 0.469 56 V N 2.106 122.028 119.914 0.014 0.000 2.495 56 V HA 0.559 4.681 4.120 0.004 0.000 0.298 56 V C -0.016 176.089 176.094 0.019 0.000 1.031 56 V CA -0.678 61.633 62.300 0.018 0.000 0.871 56 V CB 2.271 34.109 31.823 0.024 0.000 0.988 56 V HN 0.963 nan 8.190 nan 0.000 0.432 57 T N 6.281 120.846 114.554 0.019 0.000 2.779 57 T HA 0.716 5.068 4.350 0.004 0.000 0.280 57 T C -0.442 174.271 174.700 0.022 0.000 0.987 57 T CA -0.103 62.008 62.100 0.018 0.000 0.966 57 T CB 0.805 69.681 68.868 0.014 0.000 0.933 57 T HN 0.406 nan 8.240 nan 0.000 0.442 58 I N 3.348 123.932 120.570 0.023 0.000 2.465 58 I HA 0.551 4.723 4.170 0.004 0.000 0.291 58 I C 0.235 176.364 176.117 0.021 0.000 1.014 58 I CA -0.759 60.557 61.300 0.026 0.000 1.093 58 I CB 2.271 40.290 38.000 0.030 0.000 1.267 58 I HN 0.636 nan 8.210 nan 0.000 0.431 59 T N 1.451 116.018 114.554 0.020 0.000 2.909 59 T HA 0.957 5.310 4.350 0.004 0.000 0.299 59 T C -0.251 174.458 174.700 0.015 0.000 1.073 59 T CA -0.533 61.576 62.100 0.016 0.000 0.999 59 T CB 2.270 71.147 68.868 0.013 0.000 1.098 59 T HN 1.140 nan 8.240 nan 0.000 0.477 60 G N 1.194 110.001 108.800 0.012 0.000 2.356 60 G HA2 0.423 4.385 3.960 0.004 0.000 0.266 60 G HA3 0.423 4.385 3.960 0.004 0.000 0.266 60 G C -0.398 174.506 174.900 0.007 0.000 1.312 60 G CA -0.242 44.864 45.100 0.011 0.000 0.922 60 G HN 1.633 nan 8.290 nan 0.000 0.480 61 S N 0.256 115.960 115.700 0.006 0.000 2.600 61 S HA 0.504 4.976 4.470 0.004 0.000 0.265 61 S C -1.296 173.305 174.600 0.001 0.000 1.325 61 S CA 0.044 58.246 58.200 0.002 0.000 1.002 61 S CB 1.795 64.995 63.200 0.000 0.000 0.921 61 S HN 0.324 nan 8.310 nan 0.000 0.554 62 P HA -0.084 nan 4.420 nan 0.000 0.215 62 P C 1.639 178.935 177.300 -0.006 0.000 1.157 62 P CA 2.081 65.179 63.100 -0.003 0.000 0.868 62 P CB -0.247 31.450 31.700 -0.005 0.000 0.788 63 A N -0.251 122.564 122.820 -0.009 0.000 1.902 63 A HA -0.113 4.210 4.320 0.004 0.000 0.217 63 A C 2.309 179.886 177.584 -0.011 0.000 1.181 63 A CA 2.107 54.135 52.037 -0.015 0.000 0.623 63 A CB -1.622 17.367 19.000 -0.018 0.000 0.818 63 A HN 0.184 nan 8.150 nan 0.000 0.443 64 A N -1.434 121.384 122.820 -0.004 0.000 1.877 64 A HA -0.106 4.216 4.320 0.004 0.000 0.216 64 A C 2.337 179.925 177.584 0.006 0.000 1.186 64 A CA 2.340 54.378 52.037 0.001 0.000 0.620 64 A CB -1.318 17.686 19.000 0.006 0.000 0.822 64 A HN 0.401 nan 8.150 nan 0.000 0.443 65 T N -0.881 113.678 114.554 0.009 0.000 2.746 65 T HA -0.179 4.174 4.350 0.004 0.000 0.267 65 T C 2.124 176.835 174.700 0.018 0.000 1.039 65 T CA 1.830 63.939 62.100 0.014 0.000 1.142 65 T CB -0.170 68.705 68.868 0.012 0.000 0.866 65 T HN 0.665 nan 8.240 nan 0.000 0.444 66 Q N -0.157 119.650 119.800 0.011 0.000 2.123 66 Q HA 0.043 4.385 4.340 0.004 0.000 0.199 66 Q C 2.397 178.417 176.000 0.034 0.000 0.966 66 Q CA 1.168 56.982 55.803 0.018 0.000 0.845 66 Q CB -0.221 28.515 28.738 -0.003 0.000 0.907 66 Q HN 0.527 nan 8.270 nan 0.000 0.439 67 A N 0.744 123.571 122.820 0.012 0.000 1.902 67 A HA -0.103 4.219 4.320 0.004 0.000 0.217 67 A C 2.263 179.861 177.584 0.022 0.000 1.181 67 A CA 1.564 53.612 52.037 0.018 0.000 0.623 67 A CB -0.985 18.005 19.000 -0.015 0.000 0.818 67 A HN 0.538 nan 8.150 nan 0.000 0.443 68 A N -0.752 122.070 122.820 0.004 0.000 1.865 68 A HA -0.250 4.072 4.320 0.004 0.000 0.217 68 A C 2.230 179.822 177.584 0.013 0.000 1.191 68 A CA 1.959 53.992 52.037 -0.006 0.000 0.623 68 A CB -0.677 18.341 19.000 0.029 0.000 0.826 68 A HN 0.561 nan 8.150 nan 0.000 0.444 69 Q N -1.247 118.576 119.800 0.039 0.000 2.077 69 Q HA -0.264 4.078 4.340 0.004 0.000 0.206 69 Q C 1.954 177.978 176.000 0.041 0.000 0.989 69 Q CA 2.567 58.396 55.803 0.043 0.000 0.853 69 Q CB -0.576 28.192 28.738 0.049 0.000 0.907 69 Q HN 0.726 nan 8.270 nan 0.000 0.418 70 Y N 0.951 121.220 120.300 -0.052 0.000 2.145 70 Y HA -0.194 4.358 4.550 0.004 0.000 0.286 70 Y C 2.241 178.090 175.900 -0.086 0.000 1.145 70 Y CA 1.851 59.910 58.100 -0.068 0.000 1.148 70 Y CB -0.398 38.014 38.460 -0.081 0.000 0.981 70 Y HN 0.108 nan 8.280 nan 0.000 0.507 71 L N -0.603 120.530 121.223 -0.150 0.000 2.141 71 L HA -0.224 4.118 4.340 0.004 0.000 0.209 71 L C 2.233 179.004 176.870 -0.165 0.000 1.094 71 L CA 0.498 55.152 54.840 -0.309 0.000 0.763 71 L CB -0.539 41.170 42.059 -0.584 0.000 0.908 71 L HN 0.273 nan 8.230 nan 0.000 0.437 72 I N -0.434 120.110 120.570 -0.043 0.000 2.179 72 I HA -0.231 3.941 4.170 0.004 0.000 0.242 72 I C 2.626 178.735 176.117 -0.015 0.000 1.088 72 I CA 1.328 62.674 61.300 0.076 0.000 1.357 72 I CB -1.168 36.875 38.000 0.073 0.000 1.051 72 I HN 0.164 nan 8.210 nan 0.000 0.409 73 S N 0.482 116.122 115.700 -0.100 0.000 2.400 73 S HA -0.191 4.281 4.470 0.004 0.000 0.232 73 S C 1.866 176.358 174.600 -0.181 0.000 1.025 73 S CA 1.016 59.136 58.200 -0.134 0.000 0.993 73 S CB -0.201 62.897 63.200 -0.171 0.000 0.808 73 S HN 0.457 nan 8.310 nan 0.000 0.478 74 Q N 0.581 120.208 119.800 -0.289 0.000 2.226 74 Q HA 0.007 4.349 4.340 0.004 0.000 0.204 74 Q C 2.003 178.012 176.000 0.014 0.000 0.975 74 Q CA 0.802 56.475 55.803 -0.216 0.000 0.866 74 Q CB -0.201 28.380 28.738 -0.262 0.000 0.915 74 Q HN 0.371 nan 8.270 nan 0.000 0.440 75 R N -0.173 120.341 120.500 0.025 0.000 2.235 75 R HA -0.002 4.341 4.340 0.004 0.000 0.213 75 R C 2.033 178.353 176.300 0.035 0.000 1.059 75 R CA 0.439 56.574 56.100 0.058 0.000 0.997 75 R CB -0.104 30.240 30.300 0.074 0.000 0.884 75 R HN 0.135 nan 8.270 nan 0.000 0.462 76 V N -0.659 119.264 119.914 0.014 0.000 2.521 76 V HA 0.042 4.165 4.120 0.004 0.000 0.239 76 V C 0.594 176.698 176.094 0.018 0.000 1.053 76 V CA 1.168 63.474 62.300 0.010 0.000 1.073 76 V CB 0.302 32.124 31.823 -0.003 0.000 0.746 76 V HN 0.110 nan 8.190 nan 0.000 0.476 77 T N 0.055 114.615 114.554 0.010 0.000 3.050 77 T HA 0.347 4.699 4.350 0.004 0.000 0.310 77 T C -1.298 173.424 174.700 0.036 0.000 0.978 77 T CA -0.243 61.875 62.100 0.029 0.000 1.013 77 T CB 0.947 69.821 68.868 0.010 0.000 1.000 77 T HN 0.176 nan 8.240 nan 0.000 0.447 78 Y N 3.933 124.209 120.300 -0.041 0.000 2.465 78 Y HA 0.347 4.899 4.550 0.003 0.000 0.331 78 Y C 0.550 176.440 175.900 -0.017 0.000 1.102 78 Y CA 0.467 58.541 58.100 -0.043 0.000 1.358 78 Y CB 0.387 38.835 38.460 -0.020 0.000 1.213 78 Y HN 0.494 nan 8.280 nan 0.000 0.525 79 E N 0.000 119.884 120.200 -0.526 0.000 2.725 79 E HA 0.000 4.352 4.350 0.004 0.000 0.291 79 E CA 0.000 56.227 56.400 -0.289 0.000 0.976 79 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 79 E HN 0.000 nan 8.360 nan 0.000 0.440