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 3fin_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA 0.146 nan 4.420 nan 0.000 0.263 2 P C -0.921 176.375 177.300 -0.007 0.000 1.195 2 P CA 0.287 63.384 63.100 -0.006 0.000 0.762 2 P CB 0.515 32.212 31.700 -0.005 0.000 0.799 3 R N 2.159 122.655 120.500 -0.007 0.000 2.641 3 R HA 0.419 4.759 4.340 -0.000 0.000 0.269 3 R C 0.110 176.405 176.300 -0.009 0.000 1.074 3 R CA -0.537 55.558 56.100 -0.008 0.000 1.133 3 R CB 0.395 30.690 30.300 -0.008 0.000 1.029 3 R HN 0.521 nan 8.270 nan 0.000 0.488 4 L N 2.219 123.435 121.223 -0.011 0.000 2.342 4 L HA 0.308 4.648 4.340 -0.000 0.000 0.276 4 L C -0.591 176.270 176.870 -0.015 0.000 0.997 4 L CA -0.520 54.312 54.840 -0.013 0.000 0.838 4 L CB 1.285 43.335 42.059 -0.015 0.000 1.224 4 L HN 0.476 nan 8.230 nan 0.000 0.416 5 K N 4.436 124.827 120.400 -0.015 0.000 2.262 5 K HA 0.482 4.802 4.320 -0.000 0.000 0.282 5 K C -1.371 175.217 176.600 -0.020 0.000 1.066 5 K CA -0.436 55.842 56.287 -0.016 0.000 0.901 5 K CB 1.232 33.724 32.500 -0.014 0.000 1.089 5 K HN 0.378 nan 8.250 nan 0.000 0.476 6 V N 4.527 124.427 119.914 -0.023 0.000 2.581 6 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 6 V C -0.586 175.491 176.094 -0.030 0.000 1.041 6 V CA -0.754 61.528 62.300 -0.030 0.000 0.907 6 V CB 1.743 33.545 31.823 -0.036 0.000 0.994 6 V HN 0.738 nan 8.190 nan 0.000 0.442 7 K N 4.598 124.978 120.400 -0.034 0.000 2.668 7 K HA 0.378 4.698 4.320 -0.000 0.000 0.246 7 K C -1.075 175.501 176.600 -0.039 0.000 0.976 7 K CA -0.655 55.614 56.287 -0.031 0.000 0.902 7 K CB 1.411 33.897 32.500 -0.023 0.000 1.172 7 K HN 0.635 nan 8.250 nan 0.000 0.452 8 L N 6.825 128.023 121.223 -0.042 0.000 2.562 8 L HA 0.073 4.413 4.340 -0.000 0.000 0.271 8 L C 0.358 177.204 176.870 -0.039 0.000 1.167 8 L CA 0.650 55.459 54.840 -0.052 0.000 0.917 8 L CB 0.876 42.906 42.059 -0.050 0.000 1.187 8 L HN 0.720 nan 8.230 nan 0.000 0.482 9 V N 2.104 121.992 119.914 -0.043 0.000 3.604 9 V HA 0.362 4.482 4.120 -0.000 0.000 0.277 9 V C 0.588 176.673 176.094 -0.016 0.000 1.399 9 V CA -0.154 62.131 62.300 -0.025 0.000 1.034 9 V CB -0.085 31.726 31.823 -0.021 0.000 0.824 9 V HN 0.794 nan 8.190 nan 0.000 0.439 10 K N 1.088 121.471 120.400 -0.029 0.000 2.471 10 K HA 0.520 4.840 4.320 -0.000 0.000 0.252 10 K C -0.286 176.308 176.600 -0.011 0.000 0.938 10 K CA -0.304 55.981 56.287 -0.004 0.000 0.796 10 K CB 2.143 34.651 32.500 0.014 0.000 1.161 10 K HN 0.200 nan 8.250 nan 0.000 0.425 11 S N 4.112 119.832 115.700 0.033 0.000 2.558 11 S HA 0.056 4.526 4.470 -0.000 0.000 0.293 11 S C -1.280 173.373 174.600 0.088 0.000 1.292 11 S CA -1.073 57.157 58.200 0.050 0.000 1.063 11 S CB 0.630 63.872 63.200 0.069 0.000 0.831 11 S HN 0.571 nan 8.310 nan 0.000 0.499 12 P HA 0.041 nan 4.420 nan 0.000 0.227 12 P C 0.271 177.765 177.300 0.323 0.000 1.161 12 P CA 0.109 63.276 63.100 0.112 0.000 0.788 12 P CB -0.148 31.570 31.700 0.030 0.000 0.822 13 I N 1.516 122.201 120.570 0.192 0.000 3.446 13 I HA -0.016 4.154 4.170 -0.000 0.000 0.294 13 I C 1.660 177.859 176.117 0.137 0.000 1.185 13 I CA 1.541 62.925 61.300 0.140 0.000 1.617 13 I CB -2.005 36.046 38.000 0.084 0.000 1.576 13 I HN 0.272 nan 8.210 nan 0.000 0.741 14 G N 4.689 113.558 108.800 0.114 0.000 2.425 14 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.177 14 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.177 14 G C -0.157 174.641 174.900 -0.170 0.000 0.999 14 G CA -0.654 44.412 45.100 -0.056 0.000 0.723 14 G HN 0.369 nan 8.290 nan 0.000 0.491 15 Y N 0.783 121.096 120.300 0.022 0.000 2.453 15 Y HA 0.599 5.149 4.550 -0.000 0.000 0.326 15 Y C -1.924 173.991 175.900 0.025 0.000 1.186 15 Y CA -2.551 55.565 58.100 0.026 0.000 1.200 15 Y CB 0.780 39.282 38.460 0.068 0.000 1.247 15 Y HN -0.106 nan 8.280 nan 0.000 0.482 16 P HA -0.081 nan 4.420 nan 0.000 0.264 16 P C 0.367 177.725 177.300 0.096 0.000 1.173 16 P CA 0.099 63.259 63.100 0.100 0.000 0.761 16 P CB 0.739 32.493 31.700 0.091 0.000 0.794 17 K N 3.228 123.665 120.400 0.062 0.000 2.052 17 K HA -0.229 4.091 4.320 -0.000 0.000 0.215 17 K C 1.486 178.115 176.600 0.048 0.000 1.053 17 K CA 2.273 58.590 56.287 0.049 0.000 0.934 17 K CB -1.164 31.356 32.500 0.033 0.000 0.717 17 K HN 0.677 nan 8.250 nan 0.000 0.450 18 D N 1.002 121.430 120.400 0.046 0.000 2.103 18 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 18 D C 1.743 178.071 176.300 0.045 0.000 0.997 18 D CA 1.416 55.440 54.000 0.040 0.000 0.833 18 D CB -0.681 40.142 40.800 0.039 0.000 0.961 18 D HN 0.338 nan 8.370 nan 0.000 0.447 19 Q N 0.675 120.518 119.800 0.072 0.000 2.217 19 Q HA -0.171 4.169 4.340 -0.000 0.000 0.209 19 Q C 2.269 178.293 176.000 0.039 0.000 0.988 19 Q CA 1.448 57.295 55.803 0.074 0.000 0.878 19 Q CB -0.093 28.739 28.738 0.155 0.000 0.909 19 Q HN 0.493 nan 8.270 nan 0.000 0.424 20 K N 0.315 120.746 120.400 0.051 0.000 2.005 20 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 20 K C 2.169 178.777 176.600 0.014 0.000 1.044 20 K CA 0.888 57.194 56.287 0.032 0.000 0.942 20 K CB -0.251 32.276 32.500 0.045 0.000 0.727 20 K HN 0.084 nan 8.250 nan 0.000 0.439 21 A N 1.897 124.728 122.820 0.018 0.000 2.042 21 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 21 A C 2.301 179.886 177.584 0.002 0.000 1.167 21 A CA 1.998 54.041 52.037 0.010 0.000 0.649 21 A CB -0.800 18.208 19.000 0.013 0.000 0.809 21 A HN 0.392 nan 8.150 nan 0.000 0.457 22 A N -0.186 122.634 122.820 0.000 0.000 1.834 22 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 22 A C 1.992 179.562 177.584 -0.023 0.000 1.203 22 A CA 1.780 53.809 52.037 -0.012 0.000 0.621 22 A CB -0.825 18.163 19.000 -0.019 0.000 0.841 22 A HN 0.459 nan 8.150 nan 0.000 0.446 23 L N -0.058 121.145 121.223 -0.032 0.000 2.043 23 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 23 L C 2.461 179.317 176.870 -0.023 0.000 1.075 23 L CA 2.416 57.234 54.840 -0.037 0.000 0.752 23 L CB -0.663 41.370 42.059 -0.043 0.000 0.891 23 L HN 0.541 nan 8.230 nan 0.000 0.432 24 K N -0.084 120.308 120.400 -0.014 0.000 2.074 24 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 24 K C 2.094 178.688 176.600 -0.010 0.000 1.048 24 K CA 1.611 57.893 56.287 -0.009 0.000 0.926 24 K CB -0.296 32.203 32.500 -0.003 0.000 0.713 24 K HN 0.282 nan 8.250 nan 0.000 0.444 25 A N 0.512 123.325 122.820 -0.011 0.000 2.019 25 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 25 A C 1.752 179.327 177.584 -0.014 0.000 1.164 25 A CA 1.317 53.348 52.037 -0.011 0.000 0.644 25 A CB -0.433 18.561 19.000 -0.010 0.000 0.805 25 A HN 0.360 nan 8.150 nan 0.000 0.449 26 L N -0.888 120.323 121.223 -0.020 0.000 2.653 26 L HA 0.260 4.600 4.340 -0.000 0.000 0.231 26 L C 1.349 178.207 176.870 -0.021 0.000 1.153 26 L CA 0.204 55.031 54.840 -0.023 0.000 0.933 26 L CB -0.502 41.537 42.059 -0.032 0.000 1.175 26 L HN 0.479 nan 8.230 nan 0.000 0.473 27 G N 1.613 110.403 108.800 -0.017 0.000 2.356 27 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.296 27 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.296 27 G C -0.023 174.867 174.900 -0.017 0.000 1.022 27 G CA 0.171 45.263 45.100 -0.014 0.000 0.961 27 G HN 0.313 nan 8.290 nan 0.000 0.510 28 L N -0.983 120.228 121.223 -0.020 0.000 2.287 28 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 28 L C 1.360 178.220 176.870 -0.018 0.000 1.022 28 L CA -0.988 53.839 54.840 -0.023 0.000 0.814 28 L CB 1.382 43.421 42.059 -0.034 0.000 1.217 28 L HN 0.247 nan 8.230 nan 0.000 0.420 29 R N 1.939 122.431 120.500 -0.013 0.000 1.850 29 R HA 0.336 4.676 4.340 -0.000 0.000 0.152 29 R C 0.445 176.740 176.300 -0.007 0.000 2.001 29 R CA -0.588 55.507 56.100 -0.008 0.000 1.578 29 R CB 0.198 30.495 30.300 -0.006 0.000 1.261 29 R HN 0.484 nan 8.270 nan 0.000 0.478 30 R N 1.183 121.680 120.500 -0.006 0.000 2.822 30 R HA 0.180 4.520 4.340 -0.000 0.000 0.277 30 R C 0.308 176.603 176.300 -0.008 0.000 1.102 30 R CA -0.155 55.942 56.100 -0.004 0.000 1.207 30 R CB 0.196 30.494 30.300 -0.003 0.000 1.139 30 R HN 0.098 nan 8.270 nan 0.000 0.557 31 L N 1.406 122.626 121.223 -0.005 0.000 2.479 31 L HA 0.012 4.351 4.340 -0.000 0.000 0.249 31 L C 0.890 177.755 176.870 -0.008 0.000 1.178 31 L CA -0.231 54.604 54.840 -0.007 0.000 0.811 31 L CB 0.414 42.472 42.059 -0.001 0.000 1.187 31 L HN 0.658 nan 8.230 nan 0.000 0.480 32 Q N -0.267 119.527 119.800 -0.010 0.000 2.422 32 Q HA -0.267 4.073 4.340 -0.000 0.000 0.245 32 Q C -0.106 175.887 176.000 -0.011 0.000 0.922 32 Q CA 1.052 56.849 55.803 -0.010 0.000 1.192 32 Q CB -1.285 27.449 28.738 -0.006 0.000 1.641 32 Q HN 0.671 nan 8.270 nan 0.000 0.552 33 Q N 0.508 120.300 119.800 -0.013 0.000 2.259 33 Q HA 0.271 4.611 4.340 -0.000 0.000 0.249 33 Q C -0.432 175.558 176.000 -0.016 0.000 0.914 33 Q CA 0.023 55.818 55.803 -0.013 0.000 0.904 33 Q CB 0.779 29.508 28.738 -0.014 0.000 1.213 33 Q HN 0.144 nan 8.270 nan 0.000 0.428 34 E N 3.112 123.303 120.200 -0.014 0.000 2.221 34 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 34 E C -0.939 175.652 176.600 -0.015 0.000 0.933 34 E CA -0.843 55.547 56.400 -0.016 0.000 0.809 34 E CB 2.390 32.082 29.700 -0.013 0.000 1.190 34 E HN 0.424 nan 8.360 nan 0.000 0.406 35 R N 1.074 121.564 120.500 -0.017 0.000 2.563 35 R HA 0.243 4.583 4.340 -0.000 0.000 0.262 35 R C -1.724 174.566 176.300 -0.016 0.000 1.128 35 R CA -0.479 55.611 56.100 -0.016 0.000 0.969 35 R CB 1.643 31.933 30.300 -0.017 0.000 1.251 35 R HN 0.431 nan 8.270 nan 0.000 0.442 36 V N 2.690 122.596 119.914 -0.014 0.000 2.459 36 V HA 0.732 4.852 4.120 -0.000 0.000 0.295 36 V C -0.598 175.489 176.094 -0.012 0.000 1.029 36 V CA -0.676 61.616 62.300 -0.013 0.000 0.874 36 V CB 1.446 33.262 31.823 -0.011 0.000 0.985 36 V HN 0.602 nan 8.190 nan 0.000 0.438 37 L N 1.950 123.165 121.223 -0.013 0.000 2.350 37 L HA 0.650 4.990 4.340 -0.000 0.000 0.260 37 L C -0.456 176.407 176.870 -0.011 0.000 1.015 37 L CA -1.046 53.787 54.840 -0.012 0.000 0.821 37 L CB 2.169 44.219 42.059 -0.014 0.000 1.370 37 L HN 0.481 nan 8.230 nan 0.000 0.416 38 E N 1.160 121.354 120.200 -0.009 0.000 2.341 38 E HA -0.007 4.343 4.350 -0.000 0.000 0.256 38 E C -0.559 176.035 176.600 -0.009 0.000 1.125 38 E CA 0.135 56.530 56.400 -0.008 0.000 0.939 38 E CB -0.069 29.627 29.700 -0.007 0.000 0.991 38 E HN 0.339 nan 8.360 nan 0.000 0.458 39 D N 3.120 123.514 120.400 -0.009 0.000 2.422 39 D HA -0.046 4.594 4.640 -0.000 0.000 0.283 39 D C -0.588 175.707 176.300 -0.008 0.000 1.428 39 D CA 0.340 54.334 54.000 -0.010 0.000 1.117 39 D CB 0.008 40.802 40.800 -0.009 0.000 1.120 39 D HN 0.346 nan 8.370 nan 0.000 0.543 40 T N 0.626 115.175 114.554 -0.008 0.000 2.896 40 T HA 0.477 4.827 4.350 -0.000 0.000 0.297 40 T C -2.046 172.650 174.700 -0.007 0.000 1.108 40 T CA -1.869 60.227 62.100 -0.007 0.000 1.004 40 T CB 1.900 70.764 68.868 -0.006 0.000 1.159 40 T HN -0.140 nan 8.240 nan 0.000 0.499 41 P HA -0.254 nan 4.420 nan 0.000 0.216 41 P C 1.807 179.104 177.300 -0.006 0.000 1.151 41 P CA 2.801 65.897 63.100 -0.005 0.000 0.953 41 P CB -0.439 31.258 31.700 -0.004 0.000 0.789 42 A N -1.021 121.795 122.820 -0.006 0.000 1.954 42 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 42 A C 2.139 179.717 177.584 -0.009 0.000 1.199 42 A CA 2.330 54.363 52.037 -0.006 0.000 0.657 42 A CB -1.629 17.367 19.000 -0.005 0.000 0.823 42 A HN 0.110 nan 8.150 nan 0.000 0.463 43 I N -0.910 119.654 120.570 -0.010 0.000 2.206 43 I HA -0.146 4.024 4.170 -0.000 0.000 0.239 43 I C 2.526 178.633 176.117 -0.016 0.000 1.078 43 I CA 1.371 62.663 61.300 -0.014 0.000 1.367 43 I CB -1.662 36.330 38.000 -0.014 0.000 1.078 43 I HN 0.355 nan 8.210 nan 0.000 0.413 44 R N 0.959 121.450 120.500 -0.014 0.000 2.143 44 R HA -0.222 4.117 4.340 -0.000 0.000 0.239 44 R C 2.374 178.664 176.300 -0.016 0.000 1.126 44 R CA 1.890 57.980 56.100 -0.015 0.000 0.927 44 R CB -1.337 28.957 30.300 -0.011 0.000 0.860 44 R HN 0.492 nan 8.270 nan 0.000 0.433 45 G N 0.840 109.633 108.800 -0.011 0.000 2.802 45 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.222 45 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.222 45 G C 1.059 175.950 174.900 -0.015 0.000 1.248 45 G CA 1.782 46.876 45.100 -0.009 0.000 0.787 45 G HN 0.455 nan 8.290 nan 0.000 0.643 46 N N -0.248 118.441 118.700 -0.018 0.000 2.043 46 N HA -0.113 4.627 4.740 -0.000 0.000 0.193 46 N C 2.304 177.788 175.510 -0.043 0.000 1.037 46 N CA 1.281 54.315 53.050 -0.026 0.000 0.851 46 N CB -0.245 38.227 38.487 -0.024 0.000 1.027 46 N HN 0.175 nan 8.380 nan 0.000 0.422 47 V N 1.915 121.804 119.914 -0.041 0.000 2.277 47 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 47 V C 2.112 178.167 176.094 -0.065 0.000 1.067 47 V CA 1.743 64.011 62.300 -0.053 0.000 1.047 47 V CB -0.472 31.327 31.823 -0.039 0.000 0.649 47 V HN 0.375 nan 8.190 nan 0.000 0.447 48 E N -0.362 119.810 120.200 -0.046 0.000 2.107 48 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 48 E C 2.127 178.698 176.600 -0.050 0.000 0.982 48 E CA 0.820 57.195 56.400 -0.041 0.000 0.809 48 E CB -0.254 29.436 29.700 -0.018 0.000 0.756 48 E HN 0.599 nan 8.360 nan 0.000 0.459 49 K N 0.927 121.302 120.400 -0.042 0.000 2.015 49 K HA -0.164 4.156 4.320 -0.000 0.000 0.220 49 K C 1.530 178.072 176.600 -0.097 0.000 1.055 49 K CA 2.045 58.317 56.287 -0.025 0.000 0.951 49 K CB -0.085 32.405 32.500 -0.018 0.000 0.725 49 K HN 0.108 nan 8.250 nan 0.000 0.449 50 V N -1.360 118.423 119.914 -0.218 0.000 3.099 50 V HA 0.296 4.416 4.120 -0.000 0.000 0.387 50 V C 1.102 176.841 176.094 -0.592 0.000 1.358 50 V CA 0.302 62.278 62.300 -0.540 0.000 1.528 50 V CB -0.390 31.212 31.823 -0.369 0.000 1.342 50 V HN 0.347 nan 8.190 nan 0.000 0.513 51 A N 2.241 124.812 122.820 -0.414 0.000 1.865 51 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 51 A C 2.010 179.441 177.584 -0.255 0.000 1.191 51 A CA 2.336 54.238 52.037 -0.225 0.000 0.623 51 A CB -1.080 17.878 19.000 -0.070 0.000 0.826 51 A HN 1.030 nan 8.150 nan 0.000 0.444 52 H N -0.803 118.235 119.070 -0.055 0.000 2.539 52 H HA 0.012 4.568 4.556 -0.000 0.000 0.292 52 H C 1.243 176.512 175.328 -0.098 0.000 1.069 52 H CA 1.509 57.524 56.048 -0.054 0.000 1.244 52 H CB -0.525 29.221 29.762 -0.027 0.000 1.365 52 H HN 0.445 nan 8.280 nan 0.000 0.575 53 L N -0.241 120.771 121.223 -0.352 0.000 2.575 53 L HA 0.299 4.639 4.340 -0.000 0.000 0.228 53 L C -0.111 176.667 176.870 -0.155 0.000 1.075 53 L CA -0.248 54.454 54.840 -0.229 0.000 0.867 53 L CB 0.787 42.645 42.059 -0.334 0.000 1.097 53 L HN 0.086 nan 8.230 nan 0.000 0.485 54 V N -0.436 119.381 119.914 -0.161 0.000 3.001 54 V HA 0.405 4.525 4.120 -0.000 0.000 0.314 54 V C -0.385 175.665 176.094 -0.073 0.000 1.099 54 V CA -0.801 61.436 62.300 -0.104 0.000 0.989 54 V CB 2.547 34.306 31.823 -0.107 0.000 1.040 54 V HN 0.080 nan 8.190 nan 0.000 0.434 55 R N 0.911 121.380 120.500 -0.051 0.000 2.295 55 R HA 0.654 4.994 4.340 -0.000 0.000 0.324 55 R C -0.997 175.283 176.300 -0.034 0.000 0.968 55 R CA -0.387 55.692 56.100 -0.036 0.000 0.837 55 R CB 1.774 32.059 30.300 -0.025 0.000 1.133 55 R HN 0.553 nan 8.270 nan 0.000 0.450 56 V N 2.594 122.489 119.914 -0.031 0.000 2.834 56 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 56 V C 0.164 176.246 176.094 -0.020 0.000 1.066 56 V CA -0.111 62.173 62.300 -0.027 0.000 1.052 56 V CB 1.452 33.260 31.823 -0.026 0.000 1.021 56 V HN 0.796 nan 8.190 nan 0.000 0.480 57 E N 2.436 122.625 120.200 -0.018 0.000 2.565 57 E HA 0.299 4.649 4.350 -0.000 0.000 0.343 57 E C -1.605 174.987 176.600 -0.012 0.000 0.968 57 E CA -0.411 55.981 56.400 -0.014 0.000 0.773 57 E CB 1.654 31.346 29.700 -0.013 0.000 1.513 57 E HN 0.452 nan 8.360 nan 0.000 0.384 58 V N 3.600 123.508 119.914 -0.011 0.000 2.585 58 V HA 0.129 4.249 4.120 -0.000 0.000 0.296 58 V C 0.528 176.618 176.094 -0.008 0.000 1.035 58 V CA -0.085 62.209 62.300 -0.009 0.000 1.084 58 V CB 1.044 32.862 31.823 -0.008 0.000 0.953 58 V HN 0.424 nan 8.190 nan 0.000 0.483 59 V N 3.749 123.659 119.914 -0.008 0.000 2.966 59 V HA 0.992 5.112 4.120 -0.000 0.000 0.317 59 V C 0.298 176.389 176.094 -0.006 0.000 1.070 59 V CA 0.550 62.846 62.300 -0.007 0.000 1.008 59 V CB 1.714 33.533 31.823 -0.007 0.000 1.070 59 V HN 1.219 nan 8.190 nan 0.000 0.457 60 E N 0.000 120.197 120.200 -0.005 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440