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 2hgu_1_2 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 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 R N 2.448 122.948 120.500 0.000 0.000 2.369 3 R HA 0.422 4.762 4.340 -0.000 0.000 0.310 3 R C -0.811 175.489 176.300 0.000 0.000 1.141 3 R CA -0.438 55.661 56.100 -0.000 0.000 1.116 3 R CB 0.498 30.799 30.300 -0.000 0.000 1.135 3 R HN 0.573 nan 8.270 nan 0.000 0.529 4 L N 4.711 125.934 121.223 0.000 0.000 2.272 4 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 4 L C -0.660 176.210 176.870 0.000 0.000 1.032 4 L CA -0.711 54.130 54.840 0.000 0.000 0.810 4 L CB 0.775 42.835 42.059 0.001 0.000 1.205 4 L HN 0.349 nan 8.230 nan 0.000 0.422 5 K N 4.722 125.122 120.400 0.001 0.000 2.280 5 K HA 0.881 5.201 4.320 -0.000 0.000 0.234 5 K C -0.970 175.631 176.600 0.001 0.000 1.028 5 K CA -0.684 55.603 56.287 0.000 0.000 0.882 5 K CB 1.698 34.198 32.500 0.000 0.000 1.194 5 K HN 0.335 nan 8.250 nan 0.000 0.458 6 V N -3.325 116.589 119.914 0.000 0.000 3.203 6 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 6 V C -1.480 174.614 176.094 0.000 0.000 1.361 6 V CA -1.016 61.284 62.300 0.001 0.000 1.066 6 V CB 1.618 33.440 31.823 -0.001 0.000 1.085 6 V HN 0.949 nan 8.190 nan 0.000 0.456 7 K N 0.555 120.955 120.400 0.001 0.000 2.527 7 K HA 0.579 4.899 4.320 -0.000 0.000 0.260 7 K C -1.499 175.101 176.600 0.000 0.000 0.937 7 K CA -0.657 55.631 56.287 0.001 0.000 0.826 7 K CB 2.193 34.694 32.500 0.003 0.000 1.359 7 K HN 0.916 nan 8.250 nan 0.000 0.434 8 L N 6.455 127.678 121.223 0.000 0.000 2.485 8 L HA 0.170 4.510 4.340 -0.000 0.000 0.279 8 L C 0.493 177.366 176.870 0.005 0.000 1.124 8 L CA -0.025 54.815 54.840 0.001 0.000 0.888 8 L CB 0.097 42.158 42.059 0.004 0.000 1.217 8 L HN 0.736 nan 8.230 nan 0.000 0.464 9 V N 4.897 124.813 119.914 0.004 0.000 4.410 9 V HA 0.364 4.484 4.120 -0.000 0.000 0.268 9 V C 0.044 176.146 176.094 0.014 0.000 1.081 9 V CA -0.414 61.892 62.300 0.009 0.000 0.733 9 V CB 0.369 32.198 31.823 0.011 0.000 1.170 9 V HN 0.801 nan 8.190 nan 0.000 0.374 10 K N 0.048 120.458 120.400 0.016 0.000 2.637 10 K HA 0.629 4.949 4.320 -0.000 0.000 0.248 10 K C -1.043 175.572 176.600 0.026 0.000 0.971 10 K CA 0.107 56.408 56.287 0.022 0.000 0.858 10 K CB 1.877 34.385 32.500 0.014 0.000 1.170 10 K HN 0.750 nan 8.250 nan 0.000 0.443 11 S N 1.598 117.328 115.700 0.050 0.000 2.968 11 S HA 0.084 4.554 4.470 -0.000 0.000 0.243 11 S C -1.697 172.975 174.600 0.120 0.000 0.799 11 S CA -0.511 57.728 58.200 0.066 0.000 1.101 11 S CB 0.310 63.532 63.200 0.037 0.000 1.313 11 S HN 0.487 nan 8.310 nan 0.000 0.521 12 P HA -0.090 nan 4.420 nan 0.000 0.213 12 P C 1.634 178.427 177.300 -0.844 0.000 1.170 12 P CA 0.538 63.500 63.100 -0.230 0.000 0.893 12 P CB 0.200 31.863 31.700 -0.061 0.000 0.784 13 I N -0.855 119.476 120.570 -0.398 0.000 4.730 13 I HA -0.388 3.782 4.170 -0.000 0.000 0.062 13 I C 1.091 176.932 176.117 -0.459 0.000 0.636 13 I CA 2.421 63.530 61.300 -0.318 0.000 0.533 13 I CB -1.258 36.632 38.000 -0.182 0.000 0.511 13 I HN 0.352 nan 8.210 nan 0.000 0.169 14 G N -2.557 105.891 108.800 -0.586 0.000 2.623 14 G HA2 0.595 4.555 3.960 -0.000 0.000 0.290 14 G HA3 0.595 4.555 3.960 -0.000 0.000 0.290 14 G C -1.986 172.696 174.900 -0.363 0.000 1.437 14 G CA 0.060 44.879 45.100 -0.468 0.000 0.798 14 G HN 0.662 nan 8.290 nan 0.000 0.488 15 Y N -3.000 117.299 120.300 -0.003 0.000 2.810 15 Y HA 0.585 5.135 4.550 0.000 0.000 0.355 15 Y C -2.783 173.120 175.900 0.006 0.000 1.211 15 Y CA -3.049 55.052 58.100 0.001 0.000 1.112 15 Y CB -0.467 37.984 38.460 -0.015 0.000 1.383 15 Y HN 0.575 nan 8.280 nan 0.000 0.458 16 P HA 0.016 nan 4.420 nan 0.000 0.261 16 P C 0.485 177.801 177.300 0.027 0.000 1.183 16 P CA 0.276 63.423 63.100 0.080 0.000 0.761 16 P CB 1.651 33.387 31.700 0.060 0.000 0.785 17 K N 4.442 124.863 120.400 0.034 0.000 1.981 17 K HA -0.313 4.007 4.320 -0.000 0.000 0.228 17 K C 1.483 178.067 176.600 -0.028 0.000 1.050 17 K CA 2.849 59.142 56.287 0.009 0.000 1.001 17 K CB -0.825 31.685 32.500 0.016 0.000 0.738 17 K HN 0.508 nan 8.250 nan 0.000 0.447 18 D N -0.431 119.959 120.400 -0.018 0.000 2.360 18 D HA -0.318 4.322 4.640 -0.000 0.000 0.192 18 D C 1.953 178.221 176.300 -0.054 0.000 1.025 18 D CA 2.231 56.215 54.000 -0.027 0.000 0.903 18 D CB -0.482 40.309 40.800 -0.014 0.000 0.900 18 D HN 0.467 nan 8.370 nan 0.000 0.452 19 Q N 0.408 120.161 119.800 -0.078 0.000 2.096 19 Q HA 0.007 4.347 4.340 -0.000 0.000 0.197 19 Q C 1.812 177.669 176.000 -0.237 0.000 0.964 19 Q CA 1.565 57.285 55.803 -0.139 0.000 0.838 19 Q CB -0.068 28.582 28.738 -0.146 0.000 0.906 19 Q HN 0.355 nan 8.270 nan 0.000 0.444 20 K N 0.156 120.385 120.400 -0.284 0.000 2.113 20 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 20 K C 1.967 178.471 176.600 -0.160 0.000 1.047 20 K CA 1.464 57.560 56.287 -0.318 0.000 0.928 20 K CB -0.438 31.978 32.500 -0.141 0.000 0.716 20 K HN 0.299 nan 8.250 nan 0.000 0.446 21 A N 1.473 124.232 122.820 -0.101 0.000 1.845 21 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 21 A C 2.453 179.998 177.584 -0.064 0.000 1.195 21 A CA 1.992 53.992 52.037 -0.061 0.000 0.616 21 A CB -1.214 17.762 19.000 -0.040 0.000 0.832 21 A HN 0.315 nan 8.150 nan 0.000 0.443 22 A N -0.698 122.080 122.820 -0.070 0.000 1.927 22 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 22 A C 2.038 179.580 177.584 -0.070 0.000 1.185 22 A CA 2.054 54.055 52.037 -0.061 0.000 0.639 22 A CB -0.684 18.279 19.000 -0.061 0.000 0.820 22 A HN 0.414 nan 8.150 nan 0.000 0.451 23 L N -0.170 120.990 121.223 -0.106 0.000 1.943 23 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 23 L C 2.410 179.242 176.870 -0.064 0.000 1.074 23 L CA 2.308 57.086 54.840 -0.104 0.000 0.759 23 L CB -1.130 40.830 42.059 -0.164 0.000 0.888 23 L HN 0.378 nan 8.230 nan 0.000 0.433 24 K N -0.738 119.628 120.400 -0.057 0.000 2.144 24 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 24 K C 1.974 178.558 176.600 -0.027 0.000 1.047 24 K CA 1.540 57.808 56.287 -0.032 0.000 0.927 24 K CB -0.418 32.068 32.500 -0.024 0.000 0.716 24 K HN 0.398 nan 8.250 nan 0.000 0.454 25 A N 1.828 124.629 122.820 -0.031 0.000 1.829 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 25 A C 1.980 179.550 177.584 -0.022 0.000 1.207 25 A CA 1.370 53.392 52.037 -0.025 0.000 0.622 25 A CB -0.746 18.238 19.000 -0.026 0.000 0.846 25 A HN 0.128 nan 8.150 nan 0.000 0.447 26 L N -1.357 119.850 121.223 -0.027 0.000 2.211 26 L HA -0.163 4.177 4.340 -0.000 0.000 0.216 26 L C 1.910 178.769 176.870 -0.018 0.000 1.092 26 L CA 2.328 57.155 54.840 -0.022 0.000 0.767 26 L CB -2.318 39.725 42.059 -0.027 0.000 0.894 26 L HN 0.862 nan 8.230 nan 0.000 0.437 27 G N -1.879 106.910 108.800 -0.019 0.000 1.829 27 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 27 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 27 G C -0.059 174.832 174.900 -0.015 0.000 1.627 27 G CA -0.284 44.808 45.100 -0.014 0.000 1.390 27 G HN 0.199 nan 8.290 nan 0.000 0.458 28 L N -0.605 120.611 121.223 -0.012 0.000 0.602 28 L HA -0.118 4.222 4.340 -0.000 0.000 0.356 28 L C 0.986 177.855 176.870 -0.001 0.000 1.022 28 L CA 1.256 56.090 54.840 -0.010 0.000 1.223 28 L CB -0.741 41.305 42.059 -0.022 0.000 0.024 28 L HN 1.332 nan 8.230 nan 0.000 0.098 29 R N -0.473 120.031 120.500 0.008 0.000 4.097 29 R HA -0.010 4.330 4.340 -0.000 0.000 0.030 29 R C -0.840 175.472 176.300 0.020 0.000 0.825 29 R CA 0.168 56.279 56.100 0.018 0.000 2.747 29 R CB -0.259 30.049 30.300 0.013 0.000 0.839 29 R HN 0.765 nan 8.270 nan 0.000 0.521 30 R N 3.196 123.704 120.500 0.013 0.000 2.478 30 R HA -0.090 4.250 4.340 -0.000 0.000 0.277 30 R C 1.467 177.775 176.300 0.014 0.000 0.913 30 R CA 0.310 56.417 56.100 0.011 0.000 1.125 30 R CB -0.190 30.115 30.300 0.007 0.000 0.863 30 R HN 0.404 nan 8.270 nan 0.000 0.426 31 L N 1.156 122.388 121.223 0.014 0.000 2.079 31 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 31 L C 0.046 176.923 176.870 0.011 0.000 1.081 31 L CA 1.957 56.807 54.840 0.016 0.000 0.752 31 L CB -0.224 41.842 42.059 0.012 0.000 0.896 31 L HN 0.645 nan 8.230 nan 0.000 0.433 32 Q N 1.402 121.207 119.800 0.008 0.000 2.390 32 Q HA 0.352 4.692 4.340 -0.000 0.000 0.249 32 Q C -0.907 175.096 176.000 0.005 0.000 0.996 32 Q CA 0.022 55.828 55.803 0.006 0.000 0.899 32 Q CB 0.840 29.581 28.738 0.005 0.000 1.216 32 Q HN 0.509 nan 8.270 nan 0.000 0.465 33 Q N 0.961 120.764 119.800 0.004 0.000 2.313 33 Q HA 0.409 4.749 4.340 -0.000 0.000 0.260 33 Q C -1.228 174.772 176.000 0.001 0.000 0.972 33 Q CA -0.696 55.108 55.803 0.002 0.000 0.886 33 Q CB 1.493 30.232 28.738 0.002 0.000 1.373 33 Q HN 0.384 nan 8.270 nan 0.000 0.416 34 E N 3.296 123.497 120.200 0.001 0.000 2.227 34 E HA 0.337 4.687 4.350 -0.000 0.000 0.282 34 E C -0.860 175.740 176.600 -0.001 0.000 1.015 34 E CA -0.636 55.765 56.400 0.000 0.000 0.823 34 E CB 0.893 30.593 29.700 0.001 0.000 1.081 34 E HN 0.641 nan 8.360 nan 0.000 0.396 35 R N 1.636 122.136 120.500 -0.001 0.000 2.686 35 R HA 0.532 4.872 4.340 -0.000 0.000 0.286 35 R C -0.916 175.382 176.300 -0.002 0.000 0.969 35 R CA -0.988 55.110 56.100 -0.003 0.000 0.898 35 R CB 1.324 31.621 30.300 -0.005 0.000 1.183 35 R HN 0.225 nan 8.270 nan 0.000 0.456 36 V N 0.635 120.548 119.914 -0.002 0.000 2.357 36 V HA 0.546 4.666 4.120 -0.000 0.000 0.284 36 V C -0.294 175.799 176.094 -0.003 0.000 1.018 36 V CA -0.943 61.356 62.300 -0.002 0.000 0.841 36 V CB 1.153 32.976 31.823 -0.001 0.000 0.991 36 V HN 0.801 nan 8.190 nan 0.000 0.437 37 L N 4.832 126.053 121.223 -0.002 0.000 2.305 37 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 37 L C 0.303 177.172 176.870 -0.002 0.000 1.013 37 L CA -0.408 54.431 54.840 -0.003 0.000 0.819 37 L CB 1.538 43.595 42.059 -0.003 0.000 1.227 37 L HN 0.882 nan 8.230 nan 0.000 0.417 38 E N 3.292 123.491 120.200 -0.002 0.000 2.265 38 E HA -0.050 4.300 4.350 -0.000 0.000 0.272 38 E C -0.296 176.302 176.600 -0.002 0.000 1.067 38 E CA -0.192 56.207 56.400 -0.002 0.000 0.900 38 E CB 0.877 30.576 29.700 -0.002 0.000 1.017 38 E HN 0.695 nan 8.360 nan 0.000 0.431 39 D N 4.123 124.522 120.400 -0.001 0.000 2.891 39 D HA -0.050 4.590 4.640 -0.000 0.000 0.223 39 D C -0.606 175.693 176.300 -0.001 0.000 1.109 39 D CA 0.407 54.407 54.000 -0.001 0.000 1.196 39 D CB -0.159 40.641 40.800 -0.001 0.000 1.188 39 D HN 0.338 nan 8.370 nan 0.000 0.442 40 T N 1.469 116.022 114.554 -0.002 0.000 2.940 40 T HA 0.043 4.393 4.350 -0.000 0.000 0.309 40 T C -1.416 173.283 174.700 -0.002 0.000 1.056 40 T CA -1.157 60.941 62.100 -0.002 0.000 1.137 40 T CB 1.385 70.252 68.868 -0.003 0.000 0.976 40 T HN 0.136 nan 8.240 nan 0.000 0.547 41 P HA -0.055 nan 4.420 nan 0.000 0.222 41 P C 1.150 178.448 177.300 -0.002 0.000 1.147 41 P CA 0.668 63.767 63.100 -0.002 0.000 0.790 41 P CB 0.108 31.807 31.700 -0.002 0.000 0.780 42 A N 0.100 122.919 122.820 -0.003 0.000 1.824 42 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 42 A C 1.999 179.580 177.584 -0.005 0.000 1.244 42 A CA 1.306 53.341 52.037 -0.004 0.000 0.604 42 A CB -1.579 17.419 19.000 -0.004 0.000 0.900 42 A HN -0.045 nan 8.150 nan 0.000 0.455 43 I N 0.074 120.641 120.570 -0.005 0.000 2.182 43 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 43 I C 2.550 178.663 176.117 -0.006 0.000 1.073 43 I CA 1.938 63.234 61.300 -0.006 0.000 1.335 43 I CB -1.560 36.436 38.000 -0.005 0.000 1.031 43 I HN 0.384 nan 8.210 nan 0.000 0.420 44 R N 0.563 121.061 120.500 -0.004 0.000 2.096 44 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 44 R C 2.508 178.807 176.300 -0.002 0.000 1.134 44 R CA 1.733 57.832 56.100 -0.002 0.000 0.917 44 R CB -1.071 29.229 30.300 -0.001 0.000 0.832 44 R HN 0.479 nan 8.270 nan 0.000 0.430 45 G N 1.784 110.583 108.800 -0.002 0.000 2.679 45 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.222 45 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.222 45 G C 1.302 176.200 174.900 -0.003 0.000 1.164 45 G CA 1.400 46.499 45.100 -0.002 0.000 0.769 45 G HN 0.340 nan 8.290 nan 0.000 0.610 46 N N 0.217 118.912 118.700 -0.007 0.000 2.025 46 N HA -0.129 4.611 4.740 -0.000 0.000 0.194 46 N C 2.470 177.974 175.510 -0.010 0.000 1.044 46 N CA 1.896 54.939 53.050 -0.012 0.000 0.851 46 N CB -0.396 38.081 38.487 -0.017 0.000 1.036 46 N HN 0.210 nan 8.380 nan 0.000 0.422 47 V N 2.555 122.465 119.914 -0.008 0.000 2.469 47 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 47 V C 2.404 178.503 176.094 0.008 0.000 1.064 47 V CA 2.048 64.345 62.300 -0.004 0.000 1.066 47 V CB -0.753 31.069 31.823 -0.003 0.000 0.667 47 V HN 0.530 nan 8.190 nan 0.000 0.461 48 E N 1.264 121.469 120.200 0.009 0.000 2.106 48 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 48 E C 2.202 178.817 176.600 0.026 0.000 0.984 48 E CA 1.434 57.843 56.400 0.016 0.000 0.806 48 E CB -0.349 29.357 29.700 0.009 0.000 0.750 48 E HN 0.617 nan 8.360 nan 0.000 0.458 49 K N 1.413 121.825 120.400 0.019 0.000 1.977 49 K HA -0.197 4.123 4.320 -0.000 0.000 0.218 49 K C 2.241 178.879 176.600 0.063 0.000 1.051 49 K CA 2.050 58.353 56.287 0.027 0.000 0.953 49 K CB -0.383 32.123 32.500 0.009 0.000 0.727 49 K HN 0.064 nan 8.250 nan 0.000 0.445 50 V N 0.861 120.798 119.914 0.038 0.000 2.226 50 V HA -0.398 3.722 4.120 -0.000 0.000 0.254 50 V C 1.875 178.069 176.094 0.166 0.000 1.065 50 V CA 2.432 64.754 62.300 0.036 0.000 1.039 50 V CB -1.129 30.678 31.823 -0.025 0.000 0.653 50 V HN 0.826 nan 8.190 nan 0.000 0.450 51 A N -0.040 122.855 122.820 0.125 0.000 5.042 51 A HA -0.419 3.901 4.320 -0.000 0.000 0.334 51 A C 1.436 179.147 177.584 0.211 0.000 1.811 51 A CA 1.956 54.093 52.037 0.166 0.000 0.704 51 A CB -2.171 16.930 19.000 0.168 0.000 1.410 51 A HN 1.387 nan 8.150 nan 0.000 0.386 52 H N 2.208 121.282 119.070 0.005 0.000 2.562 52 H HA 0.216 4.772 4.556 -0.000 0.000 0.292 52 H C 0.998 176.338 175.328 0.021 0.000 1.092 52 H CA 1.492 57.548 56.048 0.014 0.000 1.214 52 H CB -1.268 28.506 29.762 0.019 0.000 1.329 52 H HN 0.736 nan 8.280 nan 0.000 0.625 53 L N -1.518 119.656 121.223 -0.081 0.000 2.920 53 L HA 0.396 4.736 4.340 -0.000 0.000 0.257 53 L C 0.344 177.191 176.870 -0.037 0.000 1.150 53 L CA -0.274 54.496 54.840 -0.116 0.000 0.959 53 L CB 0.795 42.736 42.059 -0.196 0.000 1.321 53 L HN 0.117 nan 8.230 nan 0.000 0.555 54 V N 0.322 120.232 119.914 -0.005 0.000 3.206 54 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 54 V C -1.461 174.641 176.094 0.014 0.000 1.257 54 V CA -0.717 61.584 62.300 0.002 0.000 1.057 54 V CB 3.089 34.909 31.823 -0.005 0.000 1.075 54 V HN 0.250 nan 8.190 nan 0.000 0.443 55 R N 1.987 122.494 120.500 0.010 0.000 2.255 55 R HA 0.682 5.022 4.340 -0.000 0.000 0.326 55 R C -1.507 174.799 176.300 0.009 0.000 0.986 55 R CA -0.117 55.990 56.100 0.012 0.000 0.847 55 R CB 1.421 31.727 30.300 0.009 0.000 1.111 55 R HN 0.630 nan 8.270 nan 0.000 0.452 56 V N 5.300 125.221 119.914 0.010 0.000 2.334 56 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 56 V C -1.125 174.973 176.094 0.006 0.000 1.016 56 V CA -0.228 62.077 62.300 0.008 0.000 0.832 56 V CB 1.200 33.029 31.823 0.009 0.000 0.999 56 V HN 0.902 nan 8.190 nan 0.000 0.439 57 E N 4.803 125.006 120.200 0.005 0.000 2.256 57 E HA 0.358 4.708 4.350 -0.000 0.000 0.268 57 E C -0.919 175.683 176.600 0.003 0.000 0.877 57 E CA -0.936 55.467 56.400 0.004 0.000 0.757 57 E CB 2.586 32.288 29.700 0.004 0.000 1.183 57 E HN 0.443 nan 8.360 nan 0.000 0.418 58 V N 3.168 123.084 119.914 0.003 0.000 2.304 58 V HA -0.018 4.102 4.120 -0.000 0.000 0.239 58 V C 0.018 176.113 176.094 0.002 0.000 1.201 58 V CA 0.120 62.422 62.300 0.002 0.000 1.254 58 V CB -0.711 31.113 31.823 0.002 0.000 1.335 58 V HN 0.390 nan 8.190 nan 0.000 0.491 59 V N 4.006 123.921 119.914 0.001 0.000 2.284 59 V HA 0.391 4.511 4.120 -0.000 0.000 0.260 59 V C 0.203 176.297 176.094 0.001 0.000 1.084 59 V CA -0.277 62.024 62.300 0.001 0.000 0.894 59 V CB 0.775 32.599 31.823 0.001 0.000 1.119 59 V HN 0.813 nan 8.190 nan 0.000 0.484 60 E N 0.000 120.201 120.200 0.001 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.400 56.400 0.001 0.000 0.000 60 E CB 0.000 29.701 29.700 0.001 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000