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 3i9c_1_X DATA FIRST_RESID 2 DATA SEQUENCE PRLKVKLVKS PIGYPKDQKA ALKALGLRRL QQERVLEDTP AIRGNVEKVA DATA SEQUENCE HLVRVEVVE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 R N 1.444 121.942 120.500 -0.002 0.000 2.316 3 R HA 0.409 4.749 4.340 -0.000 0.000 0.314 3 R C 0.117 176.416 176.300 -0.003 0.000 1.069 3 R CA -0.346 55.753 56.100 -0.002 0.000 0.959 3 R CB 0.415 30.713 30.300 -0.002 0.000 0.987 3 R HN 0.276 nan 8.270 nan 0.000 0.446 4 L N 4.048 125.269 121.223 -0.003 0.000 2.439 4 L HA 0.153 4.493 4.340 -0.000 0.000 0.269 4 L C 0.446 177.313 176.870 -0.005 0.000 1.179 4 L CA 0.382 55.219 54.840 -0.004 0.000 0.828 4 L CB 0.665 42.722 42.059 -0.004 0.000 1.106 4 L HN 0.542 nan 8.230 nan 0.000 0.467 5 K N 3.003 123.400 120.400 -0.005 0.000 2.507 5 K HA 0.433 4.753 4.320 -0.000 0.000 0.253 5 K C -1.571 175.024 176.600 -0.008 0.000 0.969 5 K CA -0.511 55.772 56.287 -0.006 0.000 0.908 5 K CB 1.481 33.977 32.500 -0.005 0.000 1.127 5 K HN 0.319 nan 8.250 nan 0.000 0.437 6 V N 4.563 124.471 119.914 -0.010 0.000 2.398 6 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 6 V C -0.315 175.770 176.094 -0.015 0.000 1.026 6 V CA -0.701 61.591 62.300 -0.013 0.000 0.868 6 V CB 1.439 33.253 31.823 -0.015 0.000 0.982 6 V HN 0.652 nan 8.190 nan 0.000 0.443 7 K N 5.408 125.798 120.400 -0.018 0.000 2.559 7 K HA 0.392 4.712 4.320 -0.000 0.000 0.249 7 K C -0.803 175.782 176.600 -0.026 0.000 0.958 7 K CA -0.676 55.600 56.287 -0.018 0.000 0.901 7 K CB 1.184 33.675 32.500 -0.014 0.000 1.124 7 K HN 0.609 nan 8.250 nan 0.000 0.437 8 L N 6.546 127.751 121.223 -0.029 0.000 2.534 8 L HA 0.072 4.412 4.340 -0.000 0.000 0.271 8 L C 0.201 177.050 176.870 -0.035 0.000 1.178 8 L CA 0.721 55.537 54.840 -0.040 0.000 0.907 8 L CB 0.883 42.919 42.059 -0.038 0.000 1.164 8 L HN 0.691 nan 8.230 nan 0.000 0.482 9 V N 1.932 121.820 119.914 -0.043 0.000 3.337 9 V HA 0.414 4.534 4.120 -0.000 0.000 0.307 9 V C 0.143 176.220 176.094 -0.029 0.000 1.505 9 V CA -0.411 61.872 62.300 -0.030 0.000 1.072 9 V CB -0.060 31.749 31.823 -0.023 0.000 0.929 9 V HN 0.813 nan 8.190 nan 0.000 0.455 10 K N 0.726 121.098 120.400 -0.046 0.000 2.553 10 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 10 K C -0.507 176.082 176.600 -0.018 0.000 0.953 10 K CA -0.255 56.015 56.287 -0.028 0.000 0.800 10 K CB 2.254 34.730 32.500 -0.040 0.000 1.243 10 K HN 0.166 nan 8.250 nan 0.000 0.435 11 S N 5.186 120.905 115.700 0.032 0.000 2.626 11 S HA 0.013 4.483 4.470 -0.000 0.000 0.303 11 S C -1.583 173.098 174.600 0.135 0.000 1.256 11 S CA -0.663 57.573 58.200 0.060 0.000 1.069 11 S CB 0.587 63.824 63.200 0.063 0.000 0.807 11 S HN 0.568 nan 8.310 nan 0.000 0.500 12 P HA 0.083 nan 4.420 nan 0.000 0.245 12 P C -0.156 177.288 177.300 0.240 0.000 1.212 12 P CA 0.133 63.343 63.100 0.183 0.000 0.774 12 P CB -0.023 31.712 31.700 0.058 0.000 0.999 13 I N 1.137 121.794 120.570 0.144 0.000 2.576 13 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 13 I C 1.622 177.711 176.117 -0.048 0.000 1.126 13 I CA 0.885 62.214 61.300 0.049 0.000 1.362 13 I CB -1.222 36.791 38.000 0.022 0.000 1.419 13 I HN 0.220 nan 8.210 nan 0.000 0.533 14 G N 5.571 114.319 108.800 -0.087 0.000 2.168 14 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.197 14 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.197 14 G C -0.250 174.432 174.900 -0.364 0.000 0.997 14 G CA -0.560 44.399 45.100 -0.234 0.000 0.658 14 G HN 0.511 nan 8.290 nan 0.000 0.513 15 Y N 0.113 120.424 120.300 0.018 0.000 2.429 15 Y HA 0.551 5.101 4.550 0.000 0.000 0.342 15 Y C -1.872 174.045 175.900 0.028 0.000 1.004 15 Y CA -2.435 55.686 58.100 0.034 0.000 1.075 15 Y CB 1.723 40.204 38.460 0.035 0.000 1.214 15 Y HN -0.062 nan 8.280 nan 0.000 0.455 16 P HA -0.182 nan 4.420 nan 0.000 0.265 16 P C 0.672 178.029 177.300 0.095 0.000 1.151 16 P CA 0.341 63.516 63.100 0.125 0.000 0.755 16 P CB 0.768 32.544 31.700 0.127 0.000 0.756 17 K N 3.518 123.955 120.400 0.062 0.000 2.059 17 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 17 K C 1.425 178.050 176.600 0.042 0.000 1.050 17 K CA 2.265 58.579 56.287 0.045 0.000 0.927 17 K CB -0.766 31.753 32.500 0.032 0.000 0.714 17 K HN 0.636 nan 8.250 nan 0.000 0.447 18 D N 0.090 120.516 120.400 0.043 0.000 2.104 18 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 18 D C 1.739 178.061 176.300 0.036 0.000 0.994 18 D CA 1.293 55.314 54.000 0.035 0.000 0.830 18 D CB -0.590 40.230 40.800 0.034 0.000 0.959 18 D HN 0.340 nan 8.370 nan 0.000 0.452 19 Q N 0.682 120.513 119.800 0.053 0.000 2.096 19 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 19 Q C 2.339 178.349 176.000 0.015 0.000 0.982 19 Q CA 1.293 57.119 55.803 0.040 0.000 0.850 19 Q CB -0.118 28.659 28.738 0.064 0.000 0.901 19 Q HN 0.396 nan 8.270 nan 0.000 0.422 20 K N 0.529 120.949 120.400 0.034 0.000 2.026 20 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 20 K C 1.895 178.501 176.600 0.011 0.000 1.048 20 K CA 1.207 57.508 56.287 0.023 0.000 0.929 20 K CB -0.141 32.382 32.500 0.038 0.000 0.713 20 K HN 0.105 nan 8.250 nan 0.000 0.439 21 A N 0.735 123.564 122.820 0.015 0.000 2.239 21 A HA 0.106 4.426 4.320 -0.000 0.000 0.209 21 A C 1.928 179.516 177.584 0.006 0.000 1.171 21 A CA 1.126 53.169 52.037 0.010 0.000 0.768 21 A CB -0.417 18.591 19.000 0.013 0.000 0.790 21 A HN 0.330 nan 8.150 nan 0.000 0.478 22 A N -0.273 122.548 122.820 0.003 0.000 1.861 22 A HA 0.194 4.514 4.320 -0.000 0.000 0.212 22 A C 1.643 179.221 177.584 -0.009 0.000 1.199 22 A CA 1.001 53.037 52.037 -0.002 0.000 0.613 22 A CB -0.435 18.564 19.000 -0.002 0.000 0.846 22 A HN 0.402 nan 8.150 nan 0.000 0.446 23 L N -0.144 121.068 121.223 -0.018 0.000 2.549 23 L HA -0.026 4.314 4.340 -0.000 0.000 0.229 23 L C 2.079 178.942 176.870 -0.013 0.000 1.158 23 L CA 1.272 56.099 54.840 -0.022 0.000 0.842 23 L CB -0.509 41.531 42.059 -0.032 0.000 0.952 23 L HN 0.190 nan 8.230 nan 0.000 0.452 24 K N 0.324 120.720 120.400 -0.007 0.000 1.995 24 K HA 0.078 4.398 4.320 -0.000 0.000 0.207 24 K C 2.237 178.835 176.600 -0.003 0.000 1.041 24 K CA 1.273 57.557 56.287 -0.003 0.000 0.942 24 K CB -0.677 31.823 32.500 0.000 0.000 0.731 24 K HN 0.146 nan 8.250 nan 0.000 0.439 25 A N 0.650 123.469 122.820 -0.002 0.000 2.084 25 A HA -0.157 4.163 4.320 -0.000 0.000 0.221 25 A C 2.024 179.606 177.584 -0.004 0.000 1.161 25 A CA 1.512 53.548 52.037 -0.002 0.000 0.653 25 A CB -0.779 18.221 19.000 -0.001 0.000 0.802 25 A HN 0.262 nan 8.150 nan 0.000 0.457 26 L N -2.241 118.978 121.223 -0.006 0.000 2.127 26 L HA 0.188 4.528 4.340 -0.000 0.000 0.203 26 L C 1.855 178.720 176.870 -0.008 0.000 1.080 26 L CA 0.814 55.649 54.840 -0.008 0.000 0.768 26 L CB -0.422 41.630 42.059 -0.012 0.000 0.924 26 L HN 0.574 nan 8.230 nan 0.000 0.444 27 G N 0.223 109.019 108.800 -0.008 0.000 2.143 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.175 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.175 27 G C -0.024 174.871 174.900 -0.008 0.000 1.004 27 G CA -0.584 44.512 45.100 -0.007 0.000 0.671 27 G HN 0.121 nan 8.290 nan 0.000 0.512 28 L N 0.751 121.967 121.223 -0.012 0.000 2.270 28 L HA 0.485 4.825 4.340 -0.000 0.000 0.286 28 L C 1.580 178.442 176.870 -0.012 0.000 1.059 28 L CA -0.532 54.300 54.840 -0.014 0.000 0.839 28 L CB 0.801 42.847 42.059 -0.021 0.000 1.221 28 L HN 0.173 nan 8.230 nan 0.000 0.431 29 R N 1.865 122.359 120.500 -0.009 0.000 2.404 29 R HA 0.265 4.605 4.340 -0.000 0.000 0.237 29 R C 0.297 176.594 176.300 -0.006 0.000 0.907 29 R CA -0.101 55.995 56.100 -0.006 0.000 1.063 29 R CB 0.857 31.155 30.300 -0.004 0.000 1.134 29 R HN 0.520 nan 8.270 nan 0.000 0.529 30 R N 0.130 120.625 120.500 -0.008 0.000 2.919 30 R HA 0.400 4.740 4.340 -0.000 0.000 0.260 30 R C -1.167 175.127 176.300 -0.009 0.000 1.067 30 R CA -1.041 55.055 56.100 -0.006 0.000 1.003 30 R CB 1.529 31.826 30.300 -0.005 0.000 1.192 30 R HN -0.139 nan 8.270 nan 0.000 0.488 31 L N 1.617 122.836 121.223 -0.007 0.000 2.307 31 L HA 0.169 4.509 4.340 -0.000 0.000 0.282 31 L C -0.059 176.806 176.870 -0.009 0.000 1.051 31 L CA 0.489 55.323 54.840 -0.009 0.000 0.804 31 L CB 1.171 43.227 42.059 -0.005 0.000 1.197 31 L HN 0.662 nan 8.230 nan 0.000 0.431 32 Q N 0.594 120.387 119.800 -0.012 0.000 2.342 32 Q HA -0.257 4.083 4.340 -0.000 0.000 0.196 32 Q C -0.090 175.905 176.000 -0.010 0.000 0.629 32 Q CA 1.576 57.373 55.803 -0.010 0.000 1.365 32 Q CB -1.305 27.429 28.738 -0.006 0.000 1.406 32 Q HN 0.737 nan 8.270 nan 0.000 0.840 33 Q N 0.767 120.560 119.800 -0.011 0.000 2.352 33 Q HA 0.206 4.546 4.340 -0.000 0.000 0.260 33 Q C -0.728 175.265 176.000 -0.011 0.000 0.976 33 Q CA 0.307 56.104 55.803 -0.010 0.000 0.881 33 Q CB 0.592 29.324 28.738 -0.010 0.000 1.235 33 Q HN 0.264 nan 8.270 nan 0.000 0.419 34 E N 3.070 123.264 120.200 -0.009 0.000 2.183 34 E HA 0.493 4.843 4.350 -0.000 0.000 0.271 34 E C -1.100 175.495 176.600 -0.008 0.000 0.919 34 E CA -0.697 55.697 56.400 -0.009 0.000 0.781 34 E CB 1.935 31.630 29.700 -0.008 0.000 1.140 34 E HN 0.354 nan 8.360 nan 0.000 0.402 35 R N 1.871 122.366 120.500 -0.009 0.000 2.518 35 R HA 0.208 4.548 4.340 -0.000 0.000 0.287 35 R C -1.488 174.808 176.300 -0.007 0.000 1.135 35 R CA -0.509 55.587 56.100 -0.008 0.000 0.967 35 R CB 1.140 31.435 30.300 -0.009 0.000 1.212 35 R HN 0.392 nan 8.270 nan 0.000 0.422 36 V N 3.622 123.532 119.914 -0.006 0.000 2.583 36 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 36 V C 0.099 176.190 176.094 -0.005 0.000 1.051 36 V CA -0.475 61.822 62.300 -0.005 0.000 1.010 36 V CB 0.729 32.550 31.823 -0.004 0.000 0.988 36 V HN 0.595 nan 8.190 nan 0.000 0.478 37 L N 1.414 122.634 121.223 -0.005 0.000 2.277 37 L HA 0.687 5.027 4.340 -0.000 0.000 0.254 37 L C -0.074 176.794 176.870 -0.004 0.000 1.044 37 L CA -0.986 53.852 54.840 -0.004 0.000 0.842 37 L CB 1.834 43.890 42.059 -0.005 0.000 1.422 37 L HN 0.573 nan 8.230 nan 0.000 0.422 38 E N -0.048 120.150 120.200 -0.003 0.000 2.392 38 E HA -0.004 4.346 4.350 -0.000 0.000 0.259 38 E C -0.570 176.029 176.600 -0.003 0.000 1.108 38 E CA 0.329 56.727 56.400 -0.002 0.000 0.916 38 E CB 0.840 30.538 29.700 -0.002 0.000 0.989 38 E HN 0.526 nan 8.360 nan 0.000 0.432 39 D N 0.459 120.857 120.400 -0.002 0.000 2.395 39 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 39 D C -0.188 176.111 176.300 -0.002 0.000 1.110 39 D CA 0.081 54.080 54.000 -0.002 0.000 0.835 39 D CB 0.092 40.891 40.800 -0.002 0.000 0.965 39 D HN 0.418 nan 8.370 nan 0.000 0.505 40 T N -0.391 114.162 114.554 -0.001 0.000 2.848 40 T HA -0.061 4.289 4.350 -0.000 0.000 0.340 40 T C -1.428 173.271 174.700 -0.001 0.000 1.091 40 T CA -0.721 61.378 62.100 -0.001 0.000 1.123 40 T CB 0.959 69.827 68.868 -0.001 0.000 1.042 40 T HN -0.111 nan 8.240 nan 0.000 0.544 41 P HA 0.009 nan 4.420 nan 0.000 0.218 41 P C 1.438 178.738 177.300 -0.000 0.000 1.148 41 P CA 1.498 64.598 63.100 -0.001 0.000 0.822 41 P CB -0.229 31.470 31.700 -0.000 0.000 0.784 42 A N -0.045 122.775 122.820 -0.000 0.000 1.845 42 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 42 A C 2.089 179.673 177.584 -0.000 0.000 1.195 42 A CA 1.591 53.628 52.037 -0.000 0.000 0.616 42 A CB -1.607 17.393 19.000 -0.000 0.000 0.832 42 A HN 0.025 nan 8.150 nan 0.000 0.443 43 I N -0.495 120.074 120.570 -0.001 0.000 2.454 43 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 43 I C 2.483 178.598 176.117 -0.002 0.000 1.156 43 I CA 1.469 62.768 61.300 -0.002 0.000 1.433 43 I CB -1.084 36.915 38.000 -0.002 0.000 1.082 43 I HN 0.422 nan 8.210 nan 0.000 0.432 44 R N 0.796 121.295 120.500 -0.001 0.000 2.127 44 R HA -0.036 4.304 4.340 -0.000 0.000 0.217 44 R C 2.324 178.624 176.300 0.000 0.000 1.074 44 R CA 1.006 57.105 56.100 -0.001 0.000 0.991 44 R CB -0.246 30.053 30.300 -0.001 0.000 0.895 44 R HN 0.349 nan 8.270 nan 0.000 0.450 45 G N 0.191 108.992 108.800 0.000 0.000 2.462 45 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 45 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 45 G C 1.084 175.986 174.900 0.003 0.000 1.121 45 G CA 0.832 45.934 45.100 0.002 0.000 0.758 45 G HN 0.414 nan 8.290 nan 0.000 0.559 46 N N -0.638 118.063 118.700 0.002 0.000 2.305 46 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 46 N C 2.198 177.708 175.510 0.001 0.000 1.019 46 N CA 0.478 53.529 53.050 0.002 0.000 0.869 46 N CB 0.152 38.639 38.487 -0.001 0.000 1.000 46 N HN 0.131 nan 8.380 nan 0.000 0.431 47 V N 1.768 121.681 119.914 -0.002 0.000 2.594 47 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 47 V C 1.733 177.830 176.094 0.004 0.000 1.069 47 V CA 1.586 63.883 62.300 -0.005 0.000 1.082 47 V CB -0.475 31.344 31.823 -0.006 0.000 0.680 47 V HN 0.323 nan 8.190 nan 0.000 0.469 48 E N 0.141 120.347 120.200 0.009 0.000 2.076 48 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 48 E C 2.229 178.847 176.600 0.031 0.000 0.979 48 E CA 0.803 57.212 56.400 0.015 0.000 0.807 48 E CB -0.135 29.569 29.700 0.007 0.000 0.761 48 E HN 0.524 nan 8.360 nan 0.000 0.454 49 K N 1.289 121.706 120.400 0.028 0.000 2.074 49 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 49 K C 1.689 178.353 176.600 0.107 0.000 1.048 49 K CA 1.619 57.932 56.287 0.043 0.000 0.926 49 K CB 0.083 32.601 32.500 0.031 0.000 0.713 49 K HN 0.119 nan 8.250 nan 0.000 0.444 50 V N -2.005 117.950 119.914 0.067 0.000 3.189 50 V HA 0.363 4.483 4.120 -0.000 0.000 0.366 50 V C 1.091 177.207 176.094 0.035 0.000 1.313 50 V CA 0.388 62.694 62.300 0.008 0.000 1.302 50 V CB -0.037 31.724 31.823 -0.102 0.000 1.260 50 V HN 0.211 nan 8.190 nan 0.000 0.484 51 A N 0.995 123.913 122.820 0.165 0.000 2.259 51 A HA -0.115 4.205 4.320 -0.000 0.000 0.212 51 A C 1.711 179.375 177.584 0.133 0.000 1.178 51 A CA 1.758 53.858 52.037 0.104 0.000 0.734 51 A CB -0.995 18.044 19.000 0.066 0.000 0.774 51 A HN 1.056 nan 8.150 nan 0.000 0.481 52 H N -4.205 114.805 119.070 -0.099 0.000 2.827 52 H HA 0.502 5.058 4.556 -0.000 0.000 0.269 52 H C 1.310 176.560 175.328 -0.128 0.000 1.031 52 H CA 0.025 56.010 56.048 -0.104 0.000 1.202 52 H CB 0.023 29.712 29.762 -0.122 0.000 1.511 52 H HN 0.332 nan 8.280 nan 0.000 0.517 53 L N 0.466 121.433 121.223 -0.428 0.000 2.500 53 L HA 0.249 4.589 4.340 -0.000 0.000 0.219 53 L C 0.176 176.943 176.870 -0.172 0.000 1.057 53 L CA -0.172 54.456 54.840 -0.354 0.000 0.854 53 L CB 0.792 42.572 42.059 -0.465 0.000 1.078 53 L HN 0.045 nan 8.230 nan 0.000 0.480 54 V N 0.298 120.130 119.914 -0.137 0.000 2.716 54 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 54 V C -0.026 176.043 176.094 -0.042 0.000 1.053 54 V CA -0.563 61.692 62.300 -0.074 0.000 0.984 54 V CB 1.775 33.561 31.823 -0.061 0.000 1.021 54 V HN 0.177 nan 8.190 nan 0.000 0.467 55 R N 2.071 122.553 120.500 -0.030 0.000 2.371 55 R HA 0.603 4.943 4.340 -0.000 0.000 0.312 55 R C -1.439 174.852 176.300 -0.014 0.000 0.980 55 R CA -0.307 55.782 56.100 -0.017 0.000 0.867 55 R CB 1.698 31.989 30.300 -0.015 0.000 1.163 55 R HN 0.568 nan 8.270 nan 0.000 0.492 56 V N 3.362 123.270 119.914 -0.010 0.000 2.539 56 V HA 0.308 4.428 4.120 -0.000 0.000 0.292 56 V C -0.069 176.022 176.094 -0.006 0.000 1.045 56 V CA -0.354 61.941 62.300 -0.009 0.000 0.945 56 V CB 1.735 33.554 31.823 -0.007 0.000 0.993 56 V HN 0.708 nan 8.190 nan 0.000 0.464 57 E N 3.219 123.416 120.200 -0.006 0.000 2.266 57 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 57 E C -1.730 174.868 176.600 -0.004 0.000 0.879 57 E CA -0.654 55.743 56.400 -0.004 0.000 0.762 57 E CB 2.338 32.035 29.700 -0.004 0.000 1.199 57 E HN 0.412 nan 8.360 nan 0.000 0.422 58 V N 5.074 124.986 119.914 -0.003 0.000 2.320 58 V HA 0.195 4.315 4.120 -0.000 0.000 0.265 58 V C 0.375 176.468 176.094 -0.002 0.000 1.048 58 V CA -0.243 62.055 62.300 -0.003 0.000 0.865 58 V CB 0.561 32.383 31.823 -0.002 0.000 1.043 58 V HN 0.499 nan 8.190 nan 0.000 0.474 59 V N 4.549 124.461 119.914 -0.003 0.000 4.263 59 V HA 0.588 4.708 4.120 -0.000 0.000 0.280 59 V C 0.212 176.304 176.094 -0.002 0.000 1.327 59 V CA -0.661 61.638 62.300 -0.002 0.000 0.863 59 V CB 1.696 33.517 31.823 -0.003 0.000 1.289 59 V HN 0.922 nan 8.190 nan 0.000 0.450 60 E N 0.000 120.199 120.200 -0.002 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 60 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000