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 2v47_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 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA 0.118 nan 4.420 nan 0.000 0.252 2 P C -0.378 176.918 177.300 -0.007 0.000 1.694 2 P CA 0.210 63.307 63.100 -0.006 0.000 1.163 2 P CB -0.121 31.575 31.700 -0.006 0.000 1.934 3 R N 1.245 121.741 120.500 -0.007 0.000 2.950 3 R HA 0.179 4.519 4.340 -0.000 0.000 0.277 3 R C 0.343 176.638 176.300 -0.009 0.000 0.984 3 R CA 0.199 56.295 56.100 -0.008 0.000 1.163 3 R CB 0.043 30.338 30.300 -0.007 0.000 1.094 3 R HN 0.420 nan 8.270 nan 0.000 0.482 4 L N 0.689 121.905 121.223 -0.010 0.000 2.476 4 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 4 L C -1.085 175.777 176.870 -0.013 0.000 0.965 4 L CA -0.497 54.336 54.840 -0.012 0.000 0.845 4 L CB 1.621 43.672 42.059 -0.014 0.000 1.259 4 L HN 0.480 nan 8.230 nan 0.000 0.403 5 K N 4.793 125.185 120.400 -0.013 0.000 2.263 5 K HA 0.647 4.967 4.320 -0.000 0.000 0.272 5 K C -1.284 175.306 176.600 -0.017 0.000 1.033 5 K CA -0.584 55.695 56.287 -0.013 0.000 0.884 5 K CB 1.280 33.774 32.500 -0.011 0.000 1.107 5 K HN 0.406 nan 8.250 nan 0.000 0.460 6 V N 1.116 121.019 119.914 -0.019 0.000 2.588 6 V HA 0.528 4.648 4.120 -0.000 0.000 0.304 6 V C -0.944 175.137 176.094 -0.022 0.000 1.042 6 V CA -1.007 61.279 62.300 -0.024 0.000 0.877 6 V CB 1.468 33.272 31.823 -0.032 0.000 0.996 6 V HN 0.761 nan 8.190 nan 0.000 0.425 7 K N 4.380 124.767 120.400 -0.021 0.000 2.307 7 K HA 0.554 4.874 4.320 -0.000 0.000 0.263 7 K C -0.692 175.896 176.600 -0.021 0.000 0.973 7 K CA -0.831 55.446 56.287 -0.017 0.000 0.846 7 K CB 1.825 34.318 32.500 -0.012 0.000 1.100 7 K HN 0.934 nan 8.250 nan 0.000 0.438 8 L N 6.030 127.242 121.223 -0.020 0.000 2.513 8 L HA -0.029 4.311 4.340 -0.000 0.000 0.272 8 L C 0.945 177.808 176.870 -0.012 0.000 1.187 8 L CA 0.022 54.850 54.840 -0.021 0.000 0.895 8 L CB 0.799 42.849 42.059 -0.015 0.000 1.147 8 L HN 0.751 nan 8.230 nan 0.000 0.483 9 V N 1.321 121.227 119.914 -0.012 0.000 3.090 9 V HA 0.260 4.380 4.120 -0.000 0.000 0.237 9 V C 0.570 176.674 176.094 0.016 0.000 1.209 9 V CA -0.081 62.220 62.300 0.001 0.000 1.209 9 V CB 0.081 31.904 31.823 -0.000 0.000 0.971 9 V HN 0.701 nan 8.190 nan 0.000 0.477 10 K N 1.619 122.031 120.400 0.020 0.000 2.274 10 K HA 0.537 4.857 4.320 -0.000 0.000 0.262 10 K C -0.010 176.633 176.600 0.071 0.000 0.961 10 K CA -0.190 56.130 56.287 0.055 0.000 0.833 10 K CB 1.848 34.395 32.500 0.079 0.000 1.102 10 K HN 0.398 nan 8.250 nan 0.000 0.436 11 S N 3.369 119.126 115.700 0.095 0.000 2.569 11 S HA 0.113 4.583 4.470 -0.000 0.000 0.274 11 S C -1.464 173.262 174.600 0.210 0.000 1.353 11 S CA -1.044 57.223 58.200 0.111 0.000 1.023 11 S CB 0.555 63.809 63.200 0.090 0.000 0.876 11 S HN 0.648 nan 8.310 nan 0.000 0.540 12 P HA 0.189 nan 4.420 nan 0.000 0.252 12 P C 0.093 177.568 177.300 0.292 0.000 1.211 12 P CA -0.068 63.240 63.100 0.347 0.000 0.824 12 P CB -0.086 31.720 31.700 0.177 0.000 1.077 13 I N 1.615 122.267 120.570 0.137 0.000 3.352 13 I HA -0.017 4.153 4.170 -0.000 0.000 0.289 13 I C 1.631 177.727 176.117 -0.035 0.000 1.203 13 I CA 1.761 63.090 61.300 0.049 0.000 1.454 13 I CB -1.880 36.136 38.000 0.026 0.000 1.519 13 I HN 0.272 nan 8.210 nan 0.000 0.628 14 G N 5.414 114.176 108.800 -0.063 0.000 2.901 14 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.194 14 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.194 14 G C 0.029 174.776 174.900 -0.254 0.000 1.020 14 G CA -0.654 44.324 45.100 -0.204 0.000 0.787 14 G HN 0.420 nan 8.290 nan 0.000 0.477 15 Y N 1.944 122.259 120.300 0.025 0.000 2.314 15 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 15 Y C -1.672 174.245 175.900 0.028 0.000 1.266 15 Y CA -1.739 56.381 58.100 0.034 0.000 1.391 15 Y CB 0.278 38.779 38.460 0.067 0.000 1.306 15 Y HN -0.023 nan 8.280 nan 0.000 0.558 16 P HA -0.070 nan 4.420 nan 0.000 0.266 16 P C 0.203 177.559 177.300 0.094 0.000 1.193 16 P CA -0.063 63.102 63.100 0.109 0.000 0.770 16 P CB 0.720 32.480 31.700 0.100 0.000 0.836 17 K N 3.092 123.528 120.400 0.060 0.000 1.990 17 K HA -0.242 4.078 4.320 -0.000 0.000 0.225 17 K C 1.543 178.170 176.600 0.045 0.000 1.053 17 K CA 2.363 58.678 56.287 0.046 0.000 0.982 17 K CB -1.522 30.996 32.500 0.031 0.000 0.734 17 K HN 0.679 nan 8.250 nan 0.000 0.448 18 D N 1.155 121.578 120.400 0.038 0.000 2.347 18 D HA -0.300 4.340 4.640 -0.000 0.000 0.189 18 D C 1.794 178.111 176.300 0.028 0.000 1.020 18 D CA 1.923 55.941 54.000 0.030 0.000 0.875 18 D CB -0.716 40.102 40.800 0.030 0.000 0.928 18 D HN 0.450 nan 8.370 nan 0.000 0.454 19 Q N 0.768 120.595 119.800 0.046 0.000 1.993 19 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 19 Q C 2.424 178.437 176.000 0.022 0.000 0.984 19 Q CA 1.427 57.248 55.803 0.031 0.000 0.837 19 Q CB -0.197 28.580 28.738 0.066 0.000 0.902 19 Q HN 0.421 nan 8.270 nan 0.000 0.423 20 K N 0.345 120.777 120.400 0.053 0.000 2.293 20 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 20 K C 1.897 178.509 176.600 0.020 0.000 1.045 20 K CA 1.053 57.367 56.287 0.044 0.000 0.933 20 K CB -0.158 32.376 32.500 0.057 0.000 0.736 20 K HN 0.183 nan 8.250 nan 0.000 0.463 21 A N 1.500 124.329 122.820 0.016 0.000 1.855 21 A HA 0.058 4.378 4.320 -0.000 0.000 0.213 21 A C 2.435 180.016 177.584 -0.005 0.000 1.195 21 A CA 1.180 53.221 52.037 0.007 0.000 0.610 21 A CB -0.654 18.352 19.000 0.009 0.000 0.837 21 A HN 0.263 nan 8.150 nan 0.000 0.444 22 A N -0.198 122.614 122.820 -0.012 0.000 1.971 22 A HA -0.170 4.150 4.320 -0.000 0.000 0.222 22 A C 1.939 179.506 177.584 -0.028 0.000 1.182 22 A CA 1.977 53.999 52.037 -0.024 0.000 0.649 22 A CB -0.694 18.282 19.000 -0.040 0.000 0.818 22 A HN 0.432 nan 8.150 nan 0.000 0.458 23 L N -0.674 120.532 121.223 -0.028 0.000 2.191 23 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 23 L C 2.323 179.184 176.870 -0.016 0.000 1.103 23 L CA 2.214 57.038 54.840 -0.027 0.000 0.769 23 L CB -0.481 41.565 42.059 -0.022 0.000 0.908 23 L HN 0.525 nan 8.230 nan 0.000 0.438 24 K N -0.298 120.096 120.400 -0.010 0.000 2.137 24 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 24 K C 2.207 178.802 176.600 -0.008 0.000 1.052 24 K CA 0.857 57.140 56.287 -0.006 0.000 0.961 24 K CB -0.035 32.465 32.500 -0.001 0.000 0.741 24 K HN 0.166 nan 8.250 nan 0.000 0.452 25 A N 1.643 124.457 122.820 -0.011 0.000 1.892 25 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 25 A C 1.048 178.624 177.584 -0.013 0.000 1.188 25 A CA 1.399 53.429 52.037 -0.011 0.000 0.631 25 A CB -0.724 18.267 19.000 -0.014 0.000 0.822 25 A HN 0.373 nan 8.150 nan 0.000 0.447 26 L N -1.513 119.699 121.223 -0.017 0.000 2.371 26 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 26 L C 0.670 177.530 176.870 -0.016 0.000 1.054 26 L CA -0.604 54.225 54.840 -0.018 0.000 0.924 26 L CB 0.032 42.077 42.059 -0.024 0.000 1.295 26 L HN 0.219 nan 8.230 nan 0.000 0.441 27 G N 3.754 112.547 108.800 -0.012 0.000 2.919 27 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.332 27 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.332 27 G C -0.128 174.766 174.900 -0.011 0.000 0.213 27 G CA 0.227 45.322 45.100 -0.009 0.000 1.223 27 G HN 0.676 nan 8.290 nan 0.000 0.304 28 L N 2.901 124.118 121.223 -0.010 0.000 2.448 28 L HA 0.268 4.608 4.340 -0.000 0.000 0.257 28 L C 1.226 178.093 176.870 -0.004 0.000 1.504 28 L CA -0.701 54.133 54.840 -0.010 0.000 0.852 28 L CB 0.482 42.531 42.059 -0.017 0.000 1.051 28 L HN 0.557 nan 8.230 nan 0.000 0.518 29 R N 0.030 120.529 120.500 -0.002 0.000 0.943 29 R HA 0.352 4.692 4.340 -0.000 0.000 0.056 29 R C 0.341 176.643 176.300 0.004 0.000 0.484 29 R CA -0.655 55.446 56.100 0.002 0.000 2.133 29 R CB 0.113 30.414 30.300 0.002 0.000 0.539 29 R HN 0.262 nan 8.270 nan 0.000 0.790 30 R N 1.671 122.174 120.500 0.005 0.000 2.505 30 R HA -0.156 4.184 4.340 -0.000 0.000 0.274 30 R C 0.684 176.987 176.300 0.005 0.000 0.955 30 R CA 0.301 56.405 56.100 0.006 0.000 1.109 30 R CB -0.256 30.047 30.300 0.005 0.000 0.890 30 R HN 0.352 nan 8.270 nan 0.000 0.415 31 L N 2.268 123.496 121.223 0.008 0.000 2.342 31 L HA -0.228 4.112 4.340 -0.000 0.000 0.258 31 L C 0.807 177.679 176.870 0.004 0.000 1.284 31 L CA 0.589 55.434 54.840 0.008 0.000 0.811 31 L CB 0.096 42.162 42.059 0.012 0.000 1.070 31 L HN 0.694 nan 8.230 nan 0.000 0.625 32 Q N 0.632 120.434 119.800 0.003 0.000 2.417 32 Q HA -0.258 4.082 4.340 -0.000 0.000 0.350 32 Q C -0.589 175.410 176.000 -0.002 0.000 1.364 32 Q CA 1.059 56.862 55.803 0.001 0.000 1.024 32 Q CB -1.255 27.485 28.738 0.002 0.000 1.235 32 Q HN 0.529 nan 8.270 nan 0.000 0.388 33 Q N 0.412 120.209 119.800 -0.005 0.000 2.312 33 Q HA 0.381 4.721 4.340 -0.000 0.000 0.263 33 Q C -0.740 175.255 176.000 -0.009 0.000 0.995 33 Q CA -0.584 55.215 55.803 -0.006 0.000 0.853 33 Q CB 1.114 29.848 28.738 -0.006 0.000 1.300 33 Q HN 0.095 nan 8.270 nan 0.000 0.448 34 E N 2.135 122.331 120.200 -0.008 0.000 2.248 34 E HA 0.542 4.892 4.350 -0.000 0.000 0.272 34 E C -1.059 175.535 176.600 -0.010 0.000 1.008 34 E CA -0.527 55.868 56.400 -0.009 0.000 0.856 34 E CB 1.515 31.211 29.700 -0.007 0.000 1.120 34 E HN 0.374 nan 8.360 nan 0.000 0.397 35 R N 1.222 121.715 120.500 -0.012 0.000 2.745 35 R HA 0.214 4.554 4.340 -0.000 0.000 0.290 35 R C -1.433 174.860 176.300 -0.012 0.000 1.260 35 R CA -0.454 55.639 56.100 -0.011 0.000 1.045 35 R CB 0.832 31.124 30.300 -0.013 0.000 1.257 35 R HN 0.498 nan 8.270 nan 0.000 0.400 36 V N 3.194 123.102 119.914 -0.010 0.000 2.479 36 V HA 0.460 4.580 4.120 -0.000 0.000 0.281 36 V C -0.357 175.731 176.094 -0.010 0.000 1.031 36 V CA -0.047 62.247 62.300 -0.009 0.000 1.038 36 V CB 0.551 32.370 31.823 -0.008 0.000 0.981 36 V HN 0.556 nan 8.190 nan 0.000 0.478 37 L N 3.153 124.370 121.223 -0.011 0.000 2.482 37 L HA 0.510 4.850 4.340 -0.000 0.000 0.269 37 L C -0.412 176.452 176.870 -0.011 0.000 0.967 37 L CA -0.892 53.942 54.840 -0.011 0.000 0.851 37 L CB 1.943 43.994 42.059 -0.014 0.000 1.242 37 L HN 0.521 nan 8.230 nan 0.000 0.404 38 E N 1.766 121.961 120.200 -0.009 0.000 2.729 38 E HA -0.060 4.290 4.350 -0.000 0.000 0.246 38 E C -0.397 176.198 176.600 -0.009 0.000 0.984 38 E CA 0.357 56.752 56.400 -0.008 0.000 0.951 38 E CB 0.028 29.723 29.700 -0.007 0.000 0.914 38 E HN 0.323 nan 8.360 nan 0.000 0.509 39 D N 2.021 122.415 120.400 -0.009 0.000 2.487 39 D HA 0.135 4.775 4.640 -0.000 0.000 0.243 39 D C -0.541 175.754 176.300 -0.009 0.000 1.154 39 D CA 0.804 54.798 54.000 -0.010 0.000 0.876 39 D CB 0.473 41.267 40.800 -0.010 0.000 1.161 39 D HN 0.275 nan 8.370 nan 0.000 0.478 40 T N 2.323 116.871 114.554 -0.010 0.000 3.087 40 T HA 0.283 4.633 4.350 -0.000 0.000 0.351 40 T C -2.326 172.368 174.700 -0.010 0.000 1.520 40 T CA -1.317 60.778 62.100 -0.009 0.000 1.111 40 T CB 1.367 70.231 68.868 -0.008 0.000 1.353 40 T HN 0.042 nan 8.240 nan 0.000 0.481 41 P HA -0.258 nan 4.420 nan 0.000 0.225 41 P C 1.434 178.728 177.300 -0.010 0.000 1.154 41 P CA 2.690 65.784 63.100 -0.009 0.000 0.933 41 P CB 0.016 31.712 31.700 -0.007 0.000 0.790 42 A N -1.150 121.665 122.820 -0.009 0.000 1.858 42 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 42 A C 2.116 179.692 177.584 -0.013 0.000 1.190 42 A CA 1.811 53.843 52.037 -0.010 0.000 0.617 42 A CB -1.454 17.541 19.000 -0.008 0.000 0.827 42 A HN 0.066 nan 8.150 nan 0.000 0.443 43 I N -0.339 120.223 120.570 -0.013 0.000 2.439 43 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 43 I C 2.510 178.615 176.117 -0.020 0.000 1.139 43 I CA 1.123 62.413 61.300 -0.016 0.000 1.438 43 I CB -1.316 36.676 38.000 -0.015 0.000 1.085 43 I HN 0.343 nan 8.210 nan 0.000 0.427 44 R N 0.675 121.164 120.500 -0.018 0.000 2.062 44 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 44 R C 2.453 178.739 176.300 -0.024 0.000 1.136 44 R CA 1.404 57.491 56.100 -0.020 0.000 0.948 44 R CB -1.033 29.257 30.300 -0.016 0.000 0.845 44 R HN 0.386 nan 8.270 nan 0.000 0.430 45 G N 1.014 109.803 108.800 -0.019 0.000 2.545 45 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.222 45 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.222 45 G C 1.065 175.949 174.900 -0.027 0.000 1.126 45 G CA 1.697 46.785 45.100 -0.019 0.000 0.754 45 G HN 0.328 nan 8.290 nan 0.000 0.583 46 N N -0.467 118.215 118.700 -0.031 0.000 2.251 46 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 46 N C 2.274 177.748 175.510 -0.060 0.000 1.019 46 N CA 0.960 53.986 53.050 -0.040 0.000 0.862 46 N CB -0.068 38.398 38.487 -0.035 0.000 0.992 46 N HN 0.198 nan 8.380 nan 0.000 0.429 47 V N 1.515 121.395 119.914 -0.057 0.000 2.332 47 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 47 V C 2.065 178.107 176.094 -0.088 0.000 1.055 47 V CA 1.521 63.777 62.300 -0.073 0.000 1.038 47 V CB -0.531 31.259 31.823 -0.055 0.000 0.651 47 V HN 0.311 nan 8.190 nan 0.000 0.450 48 E N 0.283 120.445 120.200 -0.062 0.000 2.130 48 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 48 E C 2.189 178.746 176.600 -0.071 0.000 0.998 48 E CA 1.673 58.040 56.400 -0.054 0.000 0.806 48 E CB -0.149 29.533 29.700 -0.031 0.000 0.738 48 E HN 0.627 nan 8.360 nan 0.000 0.459 49 K N 0.598 120.952 120.400 -0.077 0.000 1.980 49 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 49 K C 2.290 178.770 176.600 -0.200 0.000 1.043 49 K CA 1.432 57.670 56.287 -0.081 0.000 0.938 49 K CB -0.073 32.395 32.500 -0.053 0.000 0.724 49 K HN 0.078 nan 8.250 nan 0.000 0.438 50 V N -0.793 118.977 119.914 -0.240 0.000 2.688 50 V HA -0.150 3.970 4.120 -0.000 0.000 0.256 50 V C 1.798 177.501 176.094 -0.651 0.000 1.084 50 V CA 1.287 63.340 62.300 -0.412 0.000 1.103 50 V CB -1.443 30.227 31.823 -0.255 0.000 0.688 50 V HN 0.469 nan 8.190 nan 0.000 0.480 51 A N 2.268 124.847 122.820 -0.401 0.000 2.545 51 A HA -0.481 3.839 4.320 -0.000 0.000 0.266 51 A C 1.982 179.361 177.584 -0.342 0.000 2.597 51 A CA 3.867 55.727 52.037 -0.294 0.000 1.029 51 A CB -2.208 16.697 19.000 -0.158 0.000 0.447 51 A HN 1.298 nan 8.150 nan 0.000 0.406 52 H N -0.200 118.820 119.070 -0.084 0.000 2.536 52 H HA -0.025 4.531 4.556 -0.000 0.000 0.295 52 H C 1.218 176.485 175.328 -0.102 0.000 1.103 52 H CA 1.735 57.733 56.048 -0.082 0.000 1.194 52 H CB -0.711 29.000 29.762 -0.084 0.000 1.348 52 H HN 0.456 nan 8.280 nan 0.000 0.563 53 L N -0.210 120.838 121.223 -0.291 0.000 2.556 53 L HA 0.288 4.628 4.340 -0.000 0.000 0.226 53 L C -0.005 176.801 176.870 -0.106 0.000 1.089 53 L CA -0.198 54.544 54.840 -0.163 0.000 0.864 53 L CB 0.638 42.538 42.059 -0.265 0.000 1.067 53 L HN 0.119 nan 8.230 nan 0.000 0.477 54 V N -0.510 119.333 119.914 -0.118 0.000 3.102 54 V HA 0.393 4.513 4.120 -0.000 0.000 0.312 54 V C -0.654 175.408 176.094 -0.053 0.000 1.135 54 V CA -0.835 61.421 62.300 -0.074 0.000 1.022 54 V CB 2.938 34.712 31.823 -0.080 0.000 1.056 54 V HN 0.078 nan 8.190 nan 0.000 0.436 55 R N 1.126 121.605 120.500 -0.035 0.000 2.310 55 R HA 0.664 5.004 4.340 -0.000 0.000 0.324 55 R C -0.347 175.938 176.300 -0.025 0.000 0.955 55 R CA -0.283 55.802 56.100 -0.025 0.000 0.830 55 R CB 1.392 31.683 30.300 -0.014 0.000 1.154 55 R HN 0.596 nan 8.270 nan 0.000 0.458 56 V N 2.727 122.626 119.914 -0.026 0.000 4.875 56 V HA 0.283 4.403 4.120 -0.000 0.000 0.260 56 V C 0.383 176.467 176.094 -0.017 0.000 1.090 56 V CA 0.050 62.336 62.300 -0.023 0.000 0.710 56 V CB -0.132 31.677 31.823 -0.024 0.000 1.136 56 V HN 0.964 nan 8.190 nan 0.000 0.336 57 E N -2.277 117.915 120.200 -0.015 0.000 6.042 57 E HA 0.038 4.388 4.350 -0.000 0.000 0.553 57 E C -2.121 174.472 176.600 -0.011 0.000 1.237 57 E CA -0.259 56.134 56.400 -0.011 0.000 3.047 57 E CB -0.076 29.618 29.700 -0.010 0.000 0.781 57 E HN 0.321 nan 8.360 nan 0.000 0.262 58 V N 1.909 121.817 119.914 -0.009 0.000 2.823 58 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 58 V C -0.038 176.052 176.094 -0.007 0.000 1.072 58 V CA -0.544 61.751 62.300 -0.009 0.000 0.937 58 V CB 1.735 33.554 31.823 -0.008 0.000 1.013 58 V HN 0.579 nan 8.190 nan 0.000 0.430 59 V N 0.936 120.846 119.914 -0.007 0.000 3.130 59 V HA 1.052 5.172 4.120 -0.000 0.000 0.308 59 V C -0.140 175.951 176.094 -0.006 0.000 1.413 59 V CA 0.226 62.523 62.300 -0.006 0.000 1.053 59 V CB 1.983 33.803 31.823 -0.006 0.000 1.075 59 V HN 1.292 nan 8.190 nan 0.000 0.465 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