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 3kno_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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.328 nan 4.420 nan 0.000 0.196 2 P C -0.343 176.954 177.300 -0.005 0.000 1.166 2 P CA 0.462 63.559 63.100 -0.004 0.000 0.854 2 P CB 0.720 32.417 31.700 -0.004 0.000 0.701 3 R N -1.137 119.359 120.500 -0.006 0.000 2.698 3 R HA 0.703 5.043 4.340 -0.000 0.000 0.275 3 R C -1.207 175.088 176.300 -0.008 0.000 1.001 3 R CA -0.718 55.378 56.100 -0.007 0.000 0.896 3 R CB 2.062 32.358 30.300 -0.006 0.000 1.218 3 R HN 0.150 nan 8.270 nan 0.000 0.462 4 L N 1.830 123.047 121.223 -0.010 0.000 2.385 4 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 4 L C -1.045 175.817 176.870 -0.013 0.000 0.990 4 L CA -0.626 54.207 54.840 -0.011 0.000 0.821 4 L CB 1.902 43.953 42.059 -0.013 0.000 1.279 4 L HN 0.465 nan 8.230 nan 0.000 0.412 5 K N 4.140 124.531 120.400 -0.014 0.000 2.244 5 K HA 0.682 5.002 4.320 -0.000 0.000 0.260 5 K C -1.469 175.120 176.600 -0.019 0.000 0.951 5 K CA -0.598 55.680 56.287 -0.015 0.000 0.826 5 K CB 1.850 34.343 32.500 -0.013 0.000 1.108 5 K HN 0.428 nan 8.250 nan 0.000 0.433 6 V N 0.679 120.580 119.914 -0.022 0.000 2.638 6 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 6 V C -1.073 175.004 176.094 -0.028 0.000 1.052 6 V CA -1.021 61.262 62.300 -0.028 0.000 0.885 6 V CB 1.547 33.349 31.823 -0.035 0.000 0.999 6 V HN 0.803 nan 8.190 nan 0.000 0.424 7 K N 5.025 125.407 120.400 -0.029 0.000 2.367 7 K HA 0.471 4.791 4.320 -0.000 0.000 0.263 7 K C -0.690 175.888 176.600 -0.036 0.000 1.000 7 K CA -0.805 55.465 56.287 -0.028 0.000 0.891 7 K CB 1.641 34.127 32.500 -0.022 0.000 1.117 7 K HN 0.913 nan 8.250 nan 0.000 0.443 8 L N 7.387 128.585 121.223 -0.041 0.000 2.530 8 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 8 L C 0.485 177.328 176.870 -0.044 0.000 1.141 8 L CA 0.443 55.251 54.840 -0.052 0.000 0.905 8 L CB 0.749 42.776 42.059 -0.053 0.000 1.202 8 L HN 0.715 nan 8.230 nan 0.000 0.473 9 V N 2.090 121.976 119.914 -0.047 0.000 3.644 9 V HA 0.215 4.335 4.120 -0.000 0.000 0.267 9 V C 1.069 177.140 176.094 -0.038 0.000 1.277 9 V CA -0.048 62.231 62.300 -0.035 0.000 1.096 9 V CB -0.147 31.660 31.823 -0.027 0.000 0.828 9 V HN 0.695 nan 8.190 nan 0.000 0.446 10 K N 0.954 121.317 120.400 -0.061 0.000 2.526 10 K HA 0.674 4.994 4.320 -0.000 0.000 0.256 10 K C -0.197 176.357 176.600 -0.076 0.000 1.035 10 K CA -0.240 56.003 56.287 -0.073 0.000 1.011 10 K CB 1.633 34.059 32.500 -0.124 0.000 1.343 10 K HN 0.241 nan 8.250 nan 0.000 0.510 11 S N -0.127 115.523 115.700 -0.084 0.000 2.557 11 S HA 0.445 4.915 4.470 -0.000 0.000 0.291 11 S C -2.249 172.306 174.600 -0.075 0.000 1.116 11 S CA -1.691 56.478 58.200 -0.051 0.000 0.992 11 S CB 1.207 64.409 63.200 0.003 0.000 1.028 11 S HN 0.480 nan 8.310 nan 0.000 0.484 12 P HA 0.039 nan 4.420 nan 0.000 0.216 12 P C -0.006 177.394 177.300 0.167 0.000 1.153 12 P CA 0.430 63.533 63.100 0.005 0.000 0.848 12 P CB -0.192 31.517 31.700 0.015 0.000 0.787 13 I N 0.583 121.221 120.570 0.114 0.000 3.508 13 I HA -0.096 4.074 4.170 -0.000 0.000 0.330 13 I C 1.501 177.737 176.117 0.198 0.000 1.258 13 I CA 1.852 63.225 61.300 0.122 0.000 1.416 13 I CB -1.626 36.422 38.000 0.079 0.000 1.396 13 I HN 0.336 nan 8.210 nan 0.000 0.485 14 G N 3.559 112.457 108.800 0.163 0.000 2.141 14 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.195 14 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.195 14 G C -0.340 174.563 174.900 0.005 0.000 1.012 14 G CA -0.660 44.492 45.100 0.087 0.000 0.696 14 G HN 0.472 nan 8.290 nan 0.000 0.508 15 Y N -0.964 119.350 120.300 0.023 0.000 2.553 15 Y HA 0.568 5.118 4.550 -0.000 0.000 0.347 15 Y C -2.187 173.731 175.900 0.029 0.000 1.019 15 Y CA -2.485 55.635 58.100 0.033 0.000 1.032 15 Y CB 1.851 40.350 38.460 0.064 0.000 1.284 15 Y HN -0.024 nan 8.280 nan 0.000 0.466 16 P HA -0.057 nan 4.420 nan 0.000 0.261 16 P C 0.324 177.679 177.300 0.092 0.000 1.165 16 P CA 0.154 63.306 63.100 0.086 0.000 0.759 16 P CB 0.749 32.495 31.700 0.076 0.000 0.772 17 K N 3.714 124.149 120.400 0.059 0.000 2.066 17 K HA -0.252 4.068 4.320 -0.000 0.000 0.221 17 K C 1.511 178.140 176.600 0.047 0.000 1.056 17 K CA 2.338 58.654 56.287 0.048 0.000 0.950 17 K CB -1.265 31.254 32.500 0.032 0.000 0.726 17 K HN 0.676 nan 8.250 nan 0.000 0.456 18 D N 0.934 121.361 120.400 0.045 0.000 2.127 18 D HA -0.264 4.376 4.640 -0.000 0.000 0.190 18 D C 1.772 178.098 176.300 0.044 0.000 1.000 18 D CA 1.683 55.706 54.000 0.039 0.000 0.839 18 D CB -0.753 40.070 40.800 0.039 0.000 0.955 18 D HN 0.395 nan 8.370 nan 0.000 0.446 19 Q N 0.622 120.463 119.800 0.069 0.000 2.217 19 Q HA -0.177 4.163 4.340 -0.000 0.000 0.209 19 Q C 2.346 178.368 176.000 0.036 0.000 0.988 19 Q CA 1.690 57.533 55.803 0.067 0.000 0.878 19 Q CB -0.163 28.661 28.738 0.144 0.000 0.909 19 Q HN 0.465 nan 8.270 nan 0.000 0.424 20 K N -0.003 120.426 120.400 0.048 0.000 2.097 20 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 20 K C 2.036 178.644 176.600 0.013 0.000 1.050 20 K CA 1.074 57.379 56.287 0.029 0.000 0.938 20 K CB -0.069 32.455 32.500 0.040 0.000 0.718 20 K HN 0.136 nan 8.250 nan 0.000 0.442 21 A N 1.305 124.135 122.820 0.017 0.000 2.016 21 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 21 A C 2.273 179.858 177.584 0.002 0.000 1.162 21 A CA 1.318 53.361 52.037 0.010 0.000 0.662 21 A CB -0.380 18.628 19.000 0.013 0.000 0.812 21 A HN 0.289 nan 8.150 nan 0.000 0.450 22 A N -0.832 121.989 122.820 0.002 0.000 2.015 22 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 22 A C 1.914 179.485 177.584 -0.022 0.000 1.163 22 A CA 1.351 53.383 52.037 -0.009 0.000 0.646 22 A CB -0.314 18.681 19.000 -0.010 0.000 0.806 22 A HN 0.383 nan 8.150 nan 0.000 0.448 23 L N -0.662 120.546 121.223 -0.024 0.000 2.202 23 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 23 L C 2.287 179.144 176.870 -0.021 0.000 1.083 23 L CA 1.862 56.683 54.840 -0.032 0.000 0.790 23 L CB -0.398 41.636 42.059 -0.040 0.000 0.942 23 L HN 0.415 nan 8.230 nan 0.000 0.452 24 K N -0.182 120.210 120.400 -0.013 0.000 2.209 24 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 24 K C 2.025 178.620 176.600 -0.009 0.000 1.048 24 K CA 1.118 57.400 56.287 -0.009 0.000 0.940 24 K CB 0.013 32.511 32.500 -0.003 0.000 0.729 24 K HN 0.268 nan 8.250 nan 0.000 0.451 25 A N 1.309 124.123 122.820 -0.009 0.000 1.858 25 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 25 A C 1.414 178.991 177.584 -0.012 0.000 1.190 25 A CA 0.990 53.021 52.037 -0.009 0.000 0.617 25 A CB -0.473 18.522 19.000 -0.008 0.000 0.827 25 A HN 0.310 nan 8.150 nan 0.000 0.443 26 L N 0.631 121.844 121.223 -0.017 0.000 2.821 26 L HA 0.252 4.592 4.340 -0.000 0.000 0.239 26 L C 1.412 178.270 176.870 -0.019 0.000 1.391 26 L CA 0.093 54.921 54.840 -0.020 0.000 1.231 26 L CB -1.168 40.875 42.059 -0.027 0.000 1.598 26 L HN 0.518 nan 8.230 nan 0.000 0.428 27 G N 0.845 109.636 108.800 -0.014 0.000 2.420 27 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.305 27 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.305 27 G C 0.393 175.284 174.900 -0.015 0.000 0.971 27 G CA 0.440 45.533 45.100 -0.013 0.000 0.843 27 G HN 0.433 nan 8.290 nan 0.000 0.512 28 L N -1.587 119.625 121.223 -0.018 0.000 2.379 28 L HA 0.607 4.947 4.340 -0.000 0.000 0.269 28 L C 1.462 178.323 176.870 -0.016 0.000 1.084 28 L CA -0.994 53.834 54.840 -0.020 0.000 0.802 28 L CB 1.219 43.261 42.059 -0.029 0.000 1.175 28 L HN 0.077 nan 8.230 nan 0.000 0.448 29 R N 1.048 121.539 120.500 -0.015 0.000 3.718 29 R HA 0.267 4.607 4.340 -0.000 0.000 0.136 29 R C 0.290 176.584 176.300 -0.011 0.000 0.698 29 R CA 0.080 56.174 56.100 -0.011 0.000 1.110 29 R CB 0.373 30.668 30.300 -0.008 0.000 1.594 29 R HN 0.556 nan 8.270 nan 0.000 0.490 30 R N 0.381 120.873 120.500 -0.012 0.000 2.719 30 R HA 0.516 4.856 4.340 -0.000 0.000 0.233 30 R C 0.001 176.291 176.300 -0.016 0.000 1.257 30 R CA -0.758 55.335 56.100 -0.012 0.000 1.109 30 R CB 0.946 31.241 30.300 -0.009 0.000 1.447 30 R HN -0.071 nan 8.270 nan 0.000 0.537 31 L N 1.275 122.489 121.223 -0.015 0.000 2.387 31 L HA 0.167 4.507 4.340 -0.000 0.000 0.266 31 L C -0.380 176.480 176.870 -0.017 0.000 1.059 31 L CA -0.413 54.415 54.840 -0.019 0.000 0.801 31 L CB 1.064 43.114 42.059 -0.015 0.000 1.223 31 L HN 0.587 nan 8.230 nan 0.000 0.456 32 Q N 2.754 122.543 119.800 -0.019 0.000 2.453 32 Q HA -0.242 4.098 4.340 -0.000 0.000 0.350 32 Q C -0.840 175.151 176.000 -0.016 0.000 1.447 32 Q CA 0.950 56.743 55.803 -0.016 0.000 0.968 32 Q CB -1.287 27.444 28.738 -0.012 0.000 1.175 32 Q HN 0.654 nan 8.270 nan 0.000 0.354 33 Q N 0.365 120.154 119.800 -0.019 0.000 2.271 33 Q HA 0.352 4.692 4.340 -0.000 0.000 0.268 33 Q C -0.974 175.015 176.000 -0.019 0.000 1.021 33 Q CA -0.380 55.413 55.803 -0.017 0.000 0.802 33 Q CB 1.442 30.169 28.738 -0.018 0.000 1.282 33 Q HN 0.276 nan 8.270 nan 0.000 0.431 34 E N 2.469 122.659 120.200 -0.016 0.000 2.249 34 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 34 E C -0.791 175.799 176.600 -0.016 0.000 1.016 34 E CA -0.639 55.751 56.400 -0.016 0.000 0.830 34 E CB 1.581 31.272 29.700 -0.014 0.000 1.081 34 E HN 0.217 nan 8.360 nan 0.000 0.395 35 R N 1.760 122.249 120.500 -0.018 0.000 2.451 35 R HA 0.160 4.500 4.340 -0.000 0.000 0.307 35 R C -1.099 175.192 176.300 -0.015 0.000 0.965 35 R CA -0.607 55.483 56.100 -0.016 0.000 0.865 35 R CB 1.016 31.304 30.300 -0.019 0.000 1.174 35 R HN 0.387 nan 8.270 nan 0.000 0.455 36 V N 5.411 125.317 119.914 -0.012 0.000 2.153 36 V HA 0.319 4.439 4.120 -0.000 0.000 0.250 36 V C 0.347 176.435 176.094 -0.011 0.000 1.334 36 V CA -0.574 61.719 62.300 -0.011 0.000 1.249 36 V CB -1.158 30.660 31.823 -0.009 0.000 1.371 36 V HN 0.558 nan 8.190 nan 0.000 0.498 37 L N -0.469 120.746 121.223 -0.012 0.000 2.387 37 L HA 0.879 5.219 4.340 -0.000 0.000 0.266 37 L C 0.425 177.289 176.870 -0.010 0.000 1.059 37 L CA -0.919 53.914 54.840 -0.011 0.000 0.801 37 L CB 0.717 42.768 42.059 -0.014 0.000 1.223 37 L HN 0.224 nan 8.230 nan 0.000 0.456 38 E N 0.269 120.463 120.200 -0.009 0.000 2.409 38 E HA 0.066 4.416 4.350 -0.000 0.000 0.257 38 E C -1.292 175.302 176.600 -0.009 0.000 1.150 38 E CA 0.310 56.706 56.400 -0.008 0.000 0.942 38 E CB 0.740 30.436 29.700 -0.007 0.000 0.979 38 E HN 0.712 nan 8.360 nan 0.000 0.447 39 D N 0.688 121.083 120.400 -0.008 0.000 2.464 39 D HA 0.342 4.982 4.640 -0.000 0.000 0.243 39 D C -1.581 174.715 176.300 -0.006 0.000 1.104 39 D CA -0.225 53.771 54.000 -0.008 0.000 0.883 39 D CB 0.342 41.138 40.800 -0.007 0.000 1.050 39 D HN 0.376 nan 8.370 nan 0.000 0.524 40 T N 0.603 115.153 114.554 -0.006 0.000 2.982 40 T HA 0.363 4.713 4.350 -0.000 0.000 0.321 40 T C -2.209 172.488 174.700 -0.005 0.000 1.229 40 T CA -1.789 60.308 62.100 -0.005 0.000 1.044 40 T CB 1.838 70.703 68.868 -0.004 0.000 1.184 40 T HN -0.142 nan 8.240 nan 0.000 0.477 41 P HA -0.289 nan 4.420 nan 0.000 0.226 41 P C 1.603 178.901 177.300 -0.004 0.000 1.154 41 P CA 2.421 65.519 63.100 -0.003 0.000 0.901 41 P CB -0.149 31.550 31.700 -0.002 0.000 0.788 42 A N -1.996 120.822 122.820 -0.004 0.000 2.067 42 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 42 A C 1.969 179.549 177.584 -0.007 0.000 1.158 42 A CA 1.211 53.246 52.037 -0.004 0.000 0.661 42 A CB -0.939 18.059 19.000 -0.003 0.000 0.801 42 A HN 0.088 nan 8.150 nan 0.000 0.452 43 I N -1.216 119.349 120.570 -0.008 0.000 2.499 43 I HA 0.035 4.205 4.170 -0.000 0.000 0.243 43 I C 2.344 178.453 176.117 -0.014 0.000 1.085 43 I CA 0.842 62.135 61.300 -0.012 0.000 1.422 43 I CB -1.464 36.529 38.000 -0.012 0.000 1.165 43 I HN 0.235 nan 8.210 nan 0.000 0.440 44 R N 1.024 121.516 120.500 -0.012 0.000 2.139 44 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 44 R C 2.354 178.646 176.300 -0.012 0.000 1.145 44 R CA 1.454 57.546 56.100 -0.013 0.000 0.976 44 R CB -0.641 29.653 30.300 -0.009 0.000 0.866 44 R HN 0.503 nan 8.270 nan 0.000 0.449 45 G N 0.699 109.494 108.800 -0.009 0.000 2.586 45 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 45 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 45 G C 0.990 175.885 174.900 -0.009 0.000 1.216 45 G CA 1.527 46.623 45.100 -0.006 0.000 0.786 45 G HN 0.341 nan 8.290 nan 0.000 0.583 46 N N 0.212 118.903 118.700 -0.014 0.000 2.028 46 N HA -0.086 4.654 4.740 -0.000 0.000 0.194 46 N C 2.231 177.719 175.510 -0.038 0.000 1.050 46 N CA 1.506 54.543 53.050 -0.022 0.000 0.848 46 N CB -0.745 37.729 38.487 -0.022 0.000 1.038 46 N HN 0.144 nan 8.380 nan 0.000 0.423 47 V N 1.613 121.504 119.914 -0.038 0.000 2.311 47 V HA -0.287 3.833 4.120 -0.000 0.000 0.256 47 V C 2.197 178.258 176.094 -0.055 0.000 1.077 47 V CA 1.780 64.051 62.300 -0.049 0.000 1.067 47 V CB -0.520 31.282 31.823 -0.036 0.000 0.659 47 V HN 0.359 nan 8.190 nan 0.000 0.451 48 E N -0.140 120.039 120.200 -0.035 0.000 2.072 48 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 48 E C 2.279 178.861 176.600 -0.030 0.000 0.985 48 E CA 1.391 57.776 56.400 -0.025 0.000 0.801 48 E CB -0.220 29.476 29.700 -0.007 0.000 0.750 48 E HN 0.671 nan 8.360 nan 0.000 0.452 49 K N 1.182 121.566 120.400 -0.028 0.000 2.026 49 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 49 K C 1.874 178.407 176.600 -0.113 0.000 1.048 49 K CA 1.560 57.840 56.287 -0.012 0.000 0.929 49 K CB 0.040 32.545 32.500 0.008 0.000 0.713 49 K HN 0.104 nan 8.250 nan 0.000 0.439 50 V N -1.466 118.327 119.914 -0.201 0.000 3.563 50 V HA 0.285 4.405 4.120 -0.000 0.000 0.299 50 V C 1.640 177.426 176.094 -0.514 0.000 1.290 50 V CA 0.687 62.741 62.300 -0.410 0.000 1.201 50 V CB -0.468 31.214 31.823 -0.235 0.000 1.045 50 V HN 0.304 nan 8.190 nan 0.000 0.425 51 A N 2.042 124.648 122.820 -0.358 0.000 1.940 51 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 51 A C 1.914 179.374 177.584 -0.206 0.000 1.190 51 A CA 2.654 54.569 52.037 -0.203 0.000 0.647 51 A CB -1.160 17.802 19.000 -0.062 0.000 0.821 51 A HN 1.062 nan 8.150 nan 0.000 0.457 52 H N -2.106 116.945 119.070 -0.032 0.000 2.553 52 H HA 0.456 5.012 4.556 -0.000 0.000 0.269 52 H C 1.224 176.492 175.328 -0.101 0.000 1.011 52 H CA 0.804 56.828 56.048 -0.040 0.000 1.150 52 H CB -0.315 29.449 29.762 0.003 0.000 1.339 52 H HN 0.435 nan 8.280 nan 0.000 0.604 53 L N -0.374 120.671 121.223 -0.297 0.000 2.515 53 L HA 0.240 4.580 4.340 -0.000 0.000 0.202 53 L C -0.095 176.687 176.870 -0.148 0.000 1.056 53 L CA -0.109 54.593 54.840 -0.231 0.000 0.847 53 L CB 0.825 42.701 42.059 -0.303 0.000 1.131 53 L HN 0.089 nan 8.230 nan 0.000 0.484 54 V N 0.660 120.486 119.914 -0.146 0.000 2.459 54 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 54 V C -0.119 175.933 176.094 -0.070 0.000 1.029 54 V CA -0.766 61.477 62.300 -0.094 0.000 0.874 54 V CB 1.503 33.273 31.823 -0.088 0.000 0.985 54 V HN 0.177 nan 8.190 nan 0.000 0.438 55 R N 3.043 123.514 120.500 -0.048 0.000 2.325 55 R HA 0.352 4.692 4.340 -0.000 0.000 0.323 55 R C -0.231 176.051 176.300 -0.030 0.000 1.177 55 R CA -0.268 55.812 56.100 -0.033 0.000 1.018 55 R CB 0.708 30.994 30.300 -0.023 0.000 1.070 55 R HN 0.643 nan 8.270 nan 0.000 0.495 56 V N 1.666 121.562 119.914 -0.030 0.000 3.803 56 V HA -0.035 4.085 4.120 -0.000 0.000 0.300 56 V C 0.619 176.702 176.094 -0.019 0.000 1.111 56 V CA 0.096 62.381 62.300 -0.026 0.000 1.189 56 V CB 0.178 31.987 31.823 -0.024 0.000 1.118 56 V HN 0.820 nan 8.190 nan 0.000 0.486 57 E N -0.371 119.820 120.200 -0.016 0.000 3.575 57 E HA 0.276 4.626 4.350 -0.000 0.000 0.390 57 E C -1.310 175.283 176.600 -0.011 0.000 1.009 57 E CA -0.493 55.899 56.400 -0.012 0.000 0.750 57 E CB 1.205 30.897 29.700 -0.012 0.000 1.339 57 E HN 0.737 nan 8.360 nan 0.000 0.475 58 V N 1.140 121.049 119.914 -0.009 0.000 2.614 58 V HA 0.773 4.893 4.120 -0.000 0.000 0.291 58 V C 0.058 176.148 176.094 -0.007 0.000 1.049 58 V CA -0.153 62.142 62.300 -0.008 0.000 1.038 58 V CB 1.107 32.926 31.823 -0.007 0.000 0.980 58 V HN 0.370 nan 8.190 nan 0.000 0.481 59 V N 2.292 122.202 119.914 -0.007 0.000 3.000 59 V HA 0.978 5.098 4.120 -0.000 0.000 0.300 59 V C -0.063 176.028 176.094 -0.006 0.000 1.251 59 V CA 0.372 62.668 62.300 -0.006 0.000 0.972 59 V CB 1.287 33.106 31.823 -0.006 0.000 1.065 59 V HN 1.556 nan 8.190 nan 0.000 0.431 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