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 2wdi_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 -0.004 0.000 1.302 2 P HA 0.422 nan 4.420 nan 0.000 0.276 2 P C -0.790 176.506 177.300 -0.006 0.000 1.261 2 P CA -0.536 62.561 63.100 -0.005 0.000 0.800 2 P CB 1.019 32.715 31.700 -0.005 0.000 1.066 3 R N 0.104 120.600 120.500 -0.006 0.000 2.643 3 R HA 0.392 4.732 4.340 -0.000 0.000 0.270 3 R C -0.307 175.988 176.300 -0.008 0.000 1.061 3 R CA -0.291 55.805 56.100 -0.007 0.000 1.107 3 R CB 0.075 30.371 30.300 -0.007 0.000 0.999 3 R HN 0.451 nan 8.270 nan 0.000 0.460 4 L N 3.026 124.243 121.223 -0.010 0.000 2.381 4 L HA 0.403 4.743 4.340 -0.000 0.000 0.274 4 L C -0.987 175.875 176.870 -0.013 0.000 0.988 4 L CA -0.534 54.299 54.840 -0.012 0.000 0.824 4 L CB 1.499 43.550 42.059 -0.013 0.000 1.263 4 L HN 0.520 nan 8.230 nan 0.000 0.410 5 K N 4.929 125.321 120.400 -0.014 0.000 2.483 5 K HA 0.515 4.835 4.320 -0.000 0.000 0.256 5 K C -1.221 175.368 176.600 -0.019 0.000 0.961 5 K CA -0.608 55.669 56.287 -0.015 0.000 0.873 5 K CB 1.435 33.927 32.500 -0.013 0.000 1.107 5 K HN 0.440 nan 8.250 nan 0.000 0.432 6 V N 1.217 121.118 119.914 -0.023 0.000 2.483 6 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 6 V C -0.602 175.475 176.094 -0.028 0.000 1.035 6 V CA -0.856 61.427 62.300 -0.029 0.000 0.896 6 V CB 1.326 33.127 31.823 -0.036 0.000 0.986 6 V HN 0.740 nan 8.190 nan 0.000 0.447 7 K N 5.098 125.480 120.400 -0.030 0.000 2.502 7 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 7 K C -0.925 175.654 176.600 -0.034 0.000 0.947 7 K CA -0.811 55.459 56.287 -0.027 0.000 0.834 7 K CB 1.833 34.321 32.500 -0.020 0.000 1.112 7 K HN 0.844 nan 8.250 nan 0.000 0.427 8 L N 7.028 128.229 121.223 -0.036 0.000 2.462 8 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 8 L C 0.404 177.254 176.870 -0.032 0.000 1.166 8 L CA 0.627 55.441 54.840 -0.043 0.000 0.880 8 L CB 1.003 43.037 42.059 -0.041 0.000 1.142 8 L HN 0.802 nan 8.230 nan 0.000 0.473 9 V N 2.512 122.404 119.914 -0.036 0.000 3.137 9 V HA 0.306 4.426 4.120 -0.000 0.000 0.236 9 V C 0.859 176.946 176.094 -0.011 0.000 1.260 9 V CA -0.232 62.056 62.300 -0.019 0.000 1.244 9 V CB -0.227 31.587 31.823 -0.016 0.000 1.016 9 V HN 0.737 nan 8.190 nan 0.000 0.477 10 K N 2.153 122.539 120.400 -0.024 0.000 2.227 10 K HA 0.449 4.769 4.320 -0.000 0.000 0.280 10 K C 0.175 176.773 176.600 -0.003 0.000 1.041 10 K CA 0.012 56.298 56.287 -0.001 0.000 0.905 10 K CB 1.324 33.825 32.500 0.001 0.000 1.068 10 K HN 0.434 nan 8.250 nan 0.000 0.470 11 S N 4.396 120.125 115.700 0.048 0.000 2.560 11 S HA 0.078 4.548 4.470 -0.000 0.000 0.284 11 S C -1.321 173.362 174.600 0.138 0.000 1.327 11 S CA -1.281 56.962 58.200 0.071 0.000 1.055 11 S CB 0.654 63.903 63.200 0.080 0.000 0.868 11 S HN 0.615 nan 8.310 nan 0.000 0.506 12 P HA 0.067 nan 4.420 nan 0.000 0.236 12 P C 0.195 177.685 177.300 0.317 0.000 1.177 12 P CA 0.114 63.341 63.100 0.211 0.000 0.773 12 P CB -0.144 31.607 31.700 0.086 0.000 0.878 13 I N 1.472 122.157 120.570 0.192 0.000 3.138 13 I HA 0.039 4.209 4.170 -0.000 0.000 0.286 13 I C 1.712 177.868 176.117 0.064 0.000 1.194 13 I CA 1.855 63.221 61.300 0.110 0.000 1.392 13 I CB -1.250 36.792 38.000 0.069 0.000 1.476 13 I HN 0.269 nan 8.210 nan 0.000 0.579 14 G N 3.825 112.632 108.800 0.012 0.000 2.229 14 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.189 14 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.189 14 G C -0.009 174.726 174.900 -0.275 0.000 1.000 14 G CA -0.712 44.300 45.100 -0.146 0.000 0.663 14 G HN 0.393 nan 8.290 nan 0.000 0.493 15 Y N 0.837 121.154 120.300 0.029 0.000 2.453 15 Y HA 0.574 5.124 4.550 -0.000 0.000 0.326 15 Y C -1.804 174.115 175.900 0.032 0.000 1.186 15 Y CA -2.302 55.822 58.100 0.041 0.000 1.200 15 Y CB 0.919 39.425 38.460 0.076 0.000 1.247 15 Y HN -0.086 nan 8.280 nan 0.000 0.482 16 P HA -0.080 nan 4.420 nan 0.000 0.264 16 P C 0.252 177.607 177.300 0.092 0.000 1.173 16 P CA 0.215 63.379 63.100 0.106 0.000 0.761 16 P CB 0.757 32.519 31.700 0.104 0.000 0.794 17 K N 3.051 123.486 120.400 0.058 0.000 2.074 17 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 17 K C 1.530 178.155 176.600 0.042 0.000 1.048 17 K CA 2.035 58.349 56.287 0.045 0.000 0.926 17 K CB -0.749 31.769 32.500 0.030 0.000 0.713 17 K HN 0.627 nan 8.250 nan 0.000 0.444 18 D N -0.043 120.382 120.400 0.042 0.000 2.097 18 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 18 D C 1.557 177.878 176.300 0.034 0.000 0.989 18 D CA 1.367 55.388 54.000 0.034 0.000 0.827 18 D CB -0.458 40.363 40.800 0.034 0.000 0.966 18 D HN 0.351 nan 8.370 nan 0.000 0.456 19 Q N 0.685 120.517 119.800 0.053 0.000 2.096 19 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 19 Q C 2.372 178.385 176.000 0.022 0.000 0.982 19 Q CA 1.331 57.157 55.803 0.039 0.000 0.850 19 Q CB -0.109 28.676 28.738 0.079 0.000 0.901 19 Q HN 0.394 nan 8.270 nan 0.000 0.422 20 K N 0.545 120.972 120.400 0.045 0.000 2.063 20 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 20 K C 1.735 178.344 176.600 0.015 0.000 1.048 20 K CA 1.246 57.553 56.287 0.034 0.000 0.928 20 K CB -0.125 32.403 32.500 0.046 0.000 0.713 20 K HN 0.100 nan 8.250 nan 0.000 0.442 21 A N 0.442 123.271 122.820 0.016 0.000 2.276 21 A HA 0.225 4.545 4.320 -0.000 0.000 0.212 21 A C 1.699 179.283 177.584 0.001 0.000 1.230 21 A CA 0.790 52.832 52.037 0.008 0.000 0.844 21 A CB -0.300 18.707 19.000 0.011 0.000 0.860 21 A HN 0.305 nan 8.150 nan 0.000 0.486 22 A N -1.174 121.642 122.820 -0.006 0.000 2.140 22 A HA 0.381 4.701 4.320 -0.000 0.000 0.209 22 A C 1.528 179.096 177.584 -0.025 0.000 1.181 22 A CA 0.390 52.417 52.037 -0.017 0.000 0.824 22 A CB -0.093 18.892 19.000 -0.025 0.000 0.879 22 A HN 0.366 nan 8.150 nan 0.000 0.480 23 L N -0.318 120.890 121.223 -0.026 0.000 2.341 23 L HA 0.138 4.478 4.340 -0.000 0.000 0.214 23 L C 2.112 178.972 176.870 -0.018 0.000 1.115 23 L CA 1.469 56.292 54.840 -0.029 0.000 0.820 23 L CB -0.288 41.752 42.059 -0.032 0.000 0.944 23 L HN 0.356 nan 8.230 nan 0.000 0.452 24 K N 0.339 120.732 120.400 -0.011 0.000 2.211 24 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 24 K C 2.044 178.638 176.600 -0.009 0.000 1.050 24 K CA 1.276 57.558 56.287 -0.007 0.000 0.945 24 K CB -0.032 32.466 32.500 -0.002 0.000 0.732 24 K HN 0.238 nan 8.250 nan 0.000 0.451 25 A N 0.354 123.168 122.820 -0.011 0.000 1.930 25 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 25 A C 1.421 178.997 177.584 -0.014 0.000 1.176 25 A CA 0.741 52.771 52.037 -0.011 0.000 0.632 25 A CB -0.231 18.762 19.000 -0.012 0.000 0.819 25 A HN 0.278 nan 8.150 nan 0.000 0.445 26 L N 0.222 121.433 121.223 -0.019 0.000 2.805 26 L HA 0.246 4.586 4.340 -0.000 0.000 0.237 26 L C 1.316 178.175 176.870 -0.019 0.000 1.252 26 L CA 0.063 54.891 54.840 -0.021 0.000 1.064 26 L CB -0.882 41.159 42.059 -0.029 0.000 1.361 26 L HN 0.454 nan 8.230 nan 0.000 0.474 27 G N 1.385 110.176 108.800 -0.014 0.000 2.471 27 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.301 27 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.301 27 G C 0.234 175.125 174.900 -0.014 0.000 0.902 27 G CA 0.352 45.445 45.100 -0.012 0.000 1.002 27 G HN 0.430 nan 8.290 nan 0.000 0.509 28 L N 0.096 121.309 121.223 -0.017 0.000 2.288 28 L HA 0.350 4.690 4.340 -0.000 0.000 0.283 28 L C 1.707 178.569 176.870 -0.014 0.000 1.072 28 L CA -1.065 53.764 54.840 -0.019 0.000 0.862 28 L CB 0.502 42.543 42.059 -0.029 0.000 1.245 28 L HN 0.156 nan 8.230 nan 0.000 0.432 29 R N 2.234 122.728 120.500 -0.010 0.000 1.583 29 R HA 0.206 4.546 4.340 -0.000 0.000 0.125 29 R C 0.931 177.228 176.300 -0.004 0.000 0.977 29 R CA 0.225 56.322 56.100 -0.006 0.000 1.738 29 R CB -0.035 30.263 30.300 -0.004 0.000 0.679 29 R HN 0.521 nan 8.270 nan 0.000 0.652 30 R N 0.300 120.798 120.500 -0.003 0.000 3.038 30 R HA 0.191 4.531 4.340 -0.000 0.000 0.263 30 R C 0.839 177.137 176.300 -0.003 0.000 1.208 30 R CA -0.337 55.763 56.100 -0.001 0.000 1.116 30 R CB -0.275 30.025 30.300 0.000 0.000 1.045 30 R HN 0.169 nan 8.270 nan 0.000 0.549 31 L N 0.837 122.060 121.223 -0.001 0.000 2.469 31 L HA 0.045 4.385 4.340 -0.000 0.000 0.253 31 L C 0.664 177.531 176.870 -0.005 0.000 1.143 31 L CA -0.314 54.524 54.840 -0.003 0.000 0.804 31 L CB 0.694 42.755 42.059 0.003 0.000 1.214 31 L HN 0.642 nan 8.230 nan 0.000 0.476 32 Q N -0.797 118.999 119.800 -0.006 0.000 2.264 32 Q HA -0.290 4.050 4.340 -0.000 0.000 0.207 32 Q C 0.161 176.156 176.000 -0.008 0.000 0.702 32 Q CA 1.200 56.999 55.803 -0.007 0.000 1.411 32 Q CB -1.255 27.481 28.738 -0.003 0.000 1.717 32 Q HN 0.690 nan 8.270 nan 0.000 0.683 33 Q N 1.082 120.876 119.800 -0.010 0.000 2.297 33 Q HA 0.169 4.509 4.340 -0.000 0.000 0.267 33 Q C -0.529 175.463 176.000 -0.014 0.000 1.006 33 Q CA 0.384 56.181 55.803 -0.010 0.000 0.896 33 Q CB 0.520 29.252 28.738 -0.010 0.000 1.186 33 Q HN 0.152 nan 8.270 nan 0.000 0.392 34 E N 3.876 124.068 120.200 -0.012 0.000 2.191 34 E HA 0.493 4.843 4.350 -0.000 0.000 0.274 34 E C -0.793 175.799 176.600 -0.014 0.000 0.948 34 E CA -0.712 55.679 56.400 -0.014 0.000 0.802 34 E CB 2.028 31.721 29.700 -0.012 0.000 1.137 34 E HN 0.378 nan 8.360 nan 0.000 0.397 35 R N 1.735 122.225 120.500 -0.016 0.000 2.522 35 R HA 0.240 4.580 4.340 -0.000 0.000 0.283 35 R C -1.318 174.973 176.300 -0.015 0.000 1.074 35 R CA -0.606 55.486 56.100 -0.014 0.000 0.925 35 R CB 1.597 31.887 30.300 -0.015 0.000 1.205 35 R HN 0.468 nan 8.270 nan 0.000 0.436 36 V N 4.027 123.933 119.914 -0.012 0.000 2.406 36 V HA 0.558 4.678 4.120 -0.000 0.000 0.272 36 V C -0.436 175.651 176.094 -0.011 0.000 1.043 36 V CA -0.457 61.836 62.300 -0.012 0.000 0.915 36 V CB 0.798 32.615 31.823 -0.010 0.000 0.988 36 V HN 0.570 nan 8.190 nan 0.000 0.466 37 L N 2.309 123.524 121.223 -0.012 0.000 2.341 37 L HA 0.719 5.059 4.340 -0.000 0.000 0.267 37 L C -0.228 176.636 176.870 -0.011 0.000 1.009 37 L CA -1.015 53.818 54.840 -0.012 0.000 0.819 37 L CB 1.812 43.863 42.059 -0.014 0.000 1.323 37 L HN 0.450 nan 8.230 nan 0.000 0.425 38 E N 1.307 121.501 120.200 -0.009 0.000 2.104 38 E HA 0.041 4.391 4.350 -0.000 0.000 0.278 38 E C -0.718 175.877 176.600 -0.009 0.000 1.127 38 E CA -0.088 56.307 56.400 -0.008 0.000 0.897 38 E CB 0.362 30.058 29.700 -0.007 0.000 1.043 38 E HN 0.459 nan 8.360 nan 0.000 0.410 39 D N 3.274 123.669 120.400 -0.009 0.000 2.518 39 D HA -0.051 4.589 4.640 -0.000 0.000 0.270 39 D C -0.655 175.640 176.300 -0.008 0.000 1.338 39 D CA 0.705 54.699 54.000 -0.009 0.000 0.983 39 D CB 0.186 40.980 40.800 -0.009 0.000 1.126 39 D HN 0.370 nan 8.370 nan 0.000 0.543 40 T N 0.715 115.264 114.554 -0.008 0.000 2.883 40 T HA 0.425 4.775 4.350 -0.000 0.000 0.301 40 T C -2.118 172.577 174.700 -0.007 0.000 1.158 40 T CA -1.744 60.352 62.100 -0.007 0.000 1.007 40 T CB 1.840 70.704 68.868 -0.006 0.000 1.186 40 T HN -0.105 nan 8.240 nan 0.000 0.499 41 P HA -0.110 nan 4.420 nan 0.000 0.218 41 P C 1.119 178.415 177.300 -0.006 0.000 1.152 41 P CA 1.785 64.881 63.100 -0.005 0.000 0.857 41 P CB -0.134 31.563 31.700 -0.004 0.000 0.787 42 A N -2.062 120.754 122.820 -0.006 0.000 2.370 42 A HA 0.111 4.431 4.320 -0.000 0.000 0.238 42 A C 1.360 178.939 177.584 -0.009 0.000 1.289 42 A CA 0.404 52.437 52.037 -0.007 0.000 0.885 42 A CB -0.672 18.325 19.000 -0.005 0.000 0.961 42 A HN 0.066 nan 8.150 nan 0.000 0.499 43 I N -1.963 118.600 120.570 -0.011 0.000 4.592 43 I HA 0.141 4.311 4.170 -0.000 0.000 0.329 43 I C 1.927 178.033 176.117 -0.018 0.000 1.309 43 I CA 0.497 61.789 61.300 -0.014 0.000 1.243 43 I CB -0.683 37.309 38.000 -0.013 0.000 1.241 43 I HN 0.245 nan 8.210 nan 0.000 0.434 44 R N 1.166 121.656 120.500 -0.015 0.000 2.064 44 R HA 0.150 4.490 4.340 -0.000 0.000 0.221 44 R C 2.354 178.643 176.300 -0.018 0.000 1.136 44 R CA 1.170 57.260 56.100 -0.017 0.000 0.980 44 R CB -0.817 29.476 30.300 -0.013 0.000 0.876 44 R HN 0.286 nan 8.270 nan 0.000 0.437 45 G N 1.332 110.124 108.800 -0.013 0.000 2.596 45 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.223 45 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.223 45 G C 1.080 175.970 174.900 -0.016 0.000 1.120 45 G CA 1.866 46.959 45.100 -0.011 0.000 0.752 45 G HN 0.283 nan 8.290 nan 0.000 0.596 46 N N -0.459 118.228 118.700 -0.021 0.000 2.197 46 N HA 0.002 4.742 4.740 -0.000 0.000 0.184 46 N C 2.274 177.756 175.510 -0.047 0.000 1.030 46 N CA 0.966 53.998 53.050 -0.030 0.000 0.851 46 N CB -0.336 38.135 38.487 -0.027 0.000 1.003 46 N HN 0.146 nan 8.380 nan 0.000 0.430 47 V N 1.896 121.782 119.914 -0.046 0.000 2.392 47 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 47 V C 2.086 178.139 176.094 -0.068 0.000 1.059 47 V CA 1.516 63.780 62.300 -0.061 0.000 1.051 47 V CB -0.488 31.307 31.823 -0.046 0.000 0.658 47 V HN 0.320 nan 8.190 nan 0.000 0.455 48 E N 0.341 120.514 120.200 -0.045 0.000 2.033 48 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 48 E C 2.173 178.748 176.600 -0.043 0.000 1.011 48 E CA 1.803 58.182 56.400 -0.034 0.000 0.815 48 E CB -0.374 29.316 29.700 -0.016 0.000 0.755 48 E HN 0.613 nan 8.360 nan 0.000 0.451 49 K N 0.925 121.301 120.400 -0.039 0.000 1.977 49 K HA -0.149 4.171 4.320 -0.000 0.000 0.218 49 K C 2.002 178.526 176.600 -0.126 0.000 1.051 49 K CA 2.057 58.325 56.287 -0.032 0.000 0.953 49 K CB -0.268 32.222 32.500 -0.017 0.000 0.727 49 K HN 0.128 nan 8.250 nan 0.000 0.445 50 V N -0.655 119.145 119.914 -0.189 0.000 3.559 50 V HA 0.034 4.154 4.120 -0.000 0.000 0.272 50 V C 1.705 177.500 176.094 -0.499 0.000 1.235 50 V CA 0.879 62.956 62.300 -0.371 0.000 1.192 50 V CB -1.443 30.238 31.823 -0.236 0.000 0.930 50 V HN 0.432 nan 8.190 nan 0.000 0.492 51 A N 2.562 125.159 122.820 -0.371 0.000 1.877 51 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 51 A C 2.071 179.477 177.584 -0.297 0.000 1.301 51 A CA 2.870 54.761 52.037 -0.243 0.000 0.699 51 A CB -1.608 17.343 19.000 -0.083 0.000 0.844 51 A HN 1.032 nan 8.150 nan 0.000 0.464 52 H N -0.642 118.381 119.070 -0.078 0.000 2.520 52 H HA -0.015 4.541 4.556 -0.000 0.000 0.295 52 H C 1.280 176.533 175.328 -0.126 0.000 1.096 52 H CA 1.535 57.532 56.048 -0.085 0.000 1.249 52 H CB -0.674 29.043 29.762 -0.074 0.000 1.365 52 H HN 0.428 nan 8.280 nan 0.000 0.556 53 L N -0.057 120.935 121.223 -0.386 0.000 2.513 53 L HA 0.252 4.592 4.340 -0.000 0.000 0.222 53 L C -0.122 176.651 176.870 -0.162 0.000 1.096 53 L CA -0.233 54.450 54.840 -0.261 0.000 0.857 53 L CB 0.733 42.567 42.059 -0.376 0.000 1.026 53 L HN 0.093 nan 8.230 nan 0.000 0.469 54 V N -0.340 119.478 119.914 -0.159 0.000 2.925 54 V HA 0.390 4.510 4.120 -0.000 0.000 0.311 54 V C -0.443 175.608 176.094 -0.071 0.000 1.104 54 V CA -0.788 61.452 62.300 -0.100 0.000 0.954 54 V CB 2.496 34.257 31.823 -0.103 0.000 1.022 54 V HN 0.079 nan 8.190 nan 0.000 0.427 55 R N 1.875 122.347 120.500 -0.047 0.000 2.255 55 R HA 0.691 5.031 4.340 -0.000 0.000 0.326 55 R C -0.661 175.620 176.300 -0.031 0.000 0.986 55 R CA -0.365 55.715 56.100 -0.032 0.000 0.847 55 R CB 1.839 32.126 30.300 -0.021 0.000 1.111 55 R HN 0.559 nan 8.270 nan 0.000 0.452 56 V N 1.646 121.542 119.914 -0.029 0.000 3.561 56 V HA 0.438 4.558 4.120 -0.000 0.000 0.290 56 V C 0.146 176.229 176.094 -0.018 0.000 1.052 56 V CA -0.522 61.762 62.300 -0.026 0.000 0.973 56 V CB 1.306 33.113 31.823 -0.027 0.000 1.243 56 V HN 0.857 nan 8.190 nan 0.000 0.432 57 E N -0.836 119.354 120.200 -0.016 0.000 2.857 57 E HA 0.256 4.606 4.350 -0.000 0.000 0.309 57 E C -2.313 174.280 176.600 -0.012 0.000 1.113 57 E CA -0.488 55.904 56.400 -0.013 0.000 0.906 57 E CB 1.503 31.197 29.700 -0.012 0.000 1.191 57 E HN 0.337 nan 8.360 nan 0.000 0.449 58 V N 3.406 123.314 119.914 -0.009 0.000 2.439 58 V HA 0.658 4.778 4.120 -0.000 0.000 0.282 58 V C 0.169 176.259 176.094 -0.007 0.000 1.039 58 V CA -0.242 62.053 62.300 -0.009 0.000 0.913 58 V CB 1.013 32.831 31.823 -0.007 0.000 0.983 58 V HN 0.546 nan 8.190 nan 0.000 0.460 59 V N 2.467 122.377 119.914 -0.007 0.000 3.080 59 V HA 1.063 5.183 4.120 -0.000 0.000 0.311 59 V C -0.079 176.011 176.094 -0.006 0.000 1.389 59 V CA 0.095 62.391 62.300 -0.006 0.000 1.049 59 V CB 1.861 33.680 31.823 -0.007 0.000 1.078 59 V HN 1.112 nan 8.190 nan 0.000 0.468 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