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 2xg2_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 -0.004 0.000 1.140 1 M CA 0.000 55.298 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 0.267 nan 4.420 nan 0.000 0.271 2 P C -0.871 176.426 177.300 -0.006 0.000 1.216 2 P CA -0.068 63.029 63.100 -0.005 0.000 0.771 2 P CB 0.774 32.471 31.700 -0.005 0.000 0.864 3 R N 1.605 122.101 120.500 -0.006 0.000 2.641 3 R HA 0.329 4.669 4.340 -0.000 0.000 0.269 3 R C -0.078 176.217 176.300 -0.008 0.000 1.074 3 R CA -0.507 55.589 56.100 -0.007 0.000 1.133 3 R CB 0.091 30.387 30.300 -0.007 0.000 1.029 3 R HN 0.391 nan 8.270 nan 0.000 0.488 4 L N 1.441 122.658 121.223 -0.010 0.000 2.331 4 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 4 L C 0.083 176.945 176.870 -0.013 0.000 1.022 4 L CA -0.303 54.530 54.840 -0.012 0.000 0.812 4 L CB 0.895 42.945 42.059 -0.014 0.000 1.257 4 L HN 0.414 nan 8.230 nan 0.000 0.435 5 K N 2.287 122.679 120.400 -0.013 0.000 2.339 5 K HA 0.703 5.023 4.320 -0.000 0.000 0.264 5 K C -1.175 175.414 176.600 -0.018 0.000 0.986 5 K CA -0.607 55.672 56.287 -0.014 0.000 0.866 5 K CB 1.464 33.957 32.500 -0.011 0.000 1.103 5 K HN 0.573 nan 8.250 nan 0.000 0.441 6 V N 0.536 120.437 119.914 -0.021 0.000 2.815 6 V HA 0.664 4.784 4.120 -0.000 0.000 0.314 6 V C -0.920 175.158 176.094 -0.026 0.000 1.064 6 V CA -0.930 61.354 62.300 -0.027 0.000 0.952 6 V CB 1.672 33.475 31.823 -0.034 0.000 1.020 6 V HN 0.810 nan 8.190 nan 0.000 0.439 7 K N 2.831 123.214 120.400 -0.029 0.000 2.468 7 K HA 0.556 4.876 4.320 -0.000 0.000 0.252 7 K C -1.607 174.974 176.600 -0.031 0.000 0.932 7 K CA -0.836 55.436 56.287 -0.025 0.000 0.794 7 K CB 2.545 35.034 32.500 -0.018 0.000 1.241 7 K HN 0.903 nan 8.250 nan 0.000 0.428 8 L N 5.229 126.436 121.223 -0.027 0.000 2.319 8 L HA 0.169 4.509 4.340 -0.000 0.000 0.280 8 L C 0.787 177.646 176.870 -0.018 0.000 1.099 8 L CA -0.068 54.754 54.840 -0.030 0.000 0.828 8 L CB 1.092 43.138 42.059 -0.022 0.000 1.150 8 L HN 0.685 nan 8.230 nan 0.000 0.442 9 V N 0.095 119.998 119.914 -0.019 0.000 3.426 9 V HA 0.357 4.477 4.120 -0.000 0.000 0.279 9 V C 0.245 176.346 176.094 0.012 0.000 1.544 9 V CA -0.185 62.113 62.300 -0.004 0.000 1.017 9 V CB 0.422 32.241 31.823 -0.006 0.000 0.821 9 V HN 0.561 nan 8.190 nan 0.000 0.432 10 K N 1.988 122.396 120.400 0.014 0.000 2.463 10 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 10 K C -0.382 176.264 176.600 0.076 0.000 0.942 10 K CA -0.003 56.317 56.287 0.055 0.000 0.814 10 K CB 1.988 34.529 32.500 0.069 0.000 1.122 10 K HN 0.308 nan 8.250 nan 0.000 0.425 11 S N 5.109 120.867 115.700 0.097 0.000 2.546 11 S HA 0.060 4.530 4.470 -0.000 0.000 0.290 11 S C -1.080 173.639 174.600 0.198 0.000 1.262 11 S CA -0.880 57.383 58.200 0.105 0.000 1.083 11 S CB 0.504 63.751 63.200 0.079 0.000 0.859 11 S HN 0.447 nan 8.310 nan 0.000 0.495 12 P HA -0.023 nan 4.420 nan 0.000 0.226 12 P C 0.335 177.817 177.300 0.303 0.000 1.153 12 P CA 0.404 63.678 63.100 0.289 0.000 0.777 12 P CB -0.186 31.592 31.700 0.129 0.000 0.794 13 I N 0.744 121.403 120.570 0.149 0.000 2.919 13 I HA -0.036 4.134 4.170 -0.000 0.000 0.299 13 I C 1.575 177.676 176.117 -0.027 0.000 1.221 13 I CA 1.591 62.926 61.300 0.058 0.000 1.424 13 I CB -0.779 37.237 38.000 0.027 0.000 1.358 13 I HN 0.202 nan 8.210 nan 0.000 0.551 14 G N 4.434 113.198 108.800 -0.059 0.000 2.159 14 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.227 14 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.227 14 G C -0.238 174.473 174.900 -0.315 0.000 0.986 14 G CA -0.552 44.433 45.100 -0.192 0.000 0.651 14 G HN 0.568 nan 8.290 nan 0.000 0.523 15 Y N 0.042 120.361 120.300 0.031 0.000 2.528 15 Y HA 0.568 5.118 4.550 0.000 0.000 0.335 15 Y C -1.837 174.084 175.900 0.035 0.000 1.093 15 Y CA -2.457 55.669 58.100 0.043 0.000 1.134 15 Y CB 1.489 39.999 38.460 0.083 0.000 1.253 15 Y HN -0.065 nan 8.280 nan 0.000 0.478 16 P HA -0.121 nan 4.420 nan 0.000 0.266 16 P C 0.385 177.745 177.300 0.101 0.000 1.180 16 P CA 0.229 63.405 63.100 0.126 0.000 0.765 16 P CB 0.734 32.504 31.700 0.117 0.000 0.806 17 K N 2.459 122.898 120.400 0.064 0.000 2.113 17 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 17 K C 1.388 178.015 176.600 0.045 0.000 1.047 17 K CA 1.956 58.272 56.287 0.048 0.000 0.928 17 K CB -0.751 31.769 32.500 0.033 0.000 0.716 17 K HN 0.653 nan 8.250 nan 0.000 0.446 18 D N 0.376 120.803 120.400 0.045 0.000 2.097 18 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 18 D C 1.701 178.021 176.300 0.033 0.000 0.989 18 D CA 1.069 55.090 54.000 0.035 0.000 0.827 18 D CB -0.489 40.331 40.800 0.033 0.000 0.966 18 D HN 0.292 nan 8.370 nan 0.000 0.456 19 Q N 0.706 120.537 119.800 0.051 0.000 2.181 19 Q HA -0.117 4.223 4.340 -0.000 0.000 0.205 19 Q C 2.203 178.213 176.000 0.018 0.000 0.980 19 Q CA 1.161 56.982 55.803 0.031 0.000 0.862 19 Q CB -0.104 28.669 28.738 0.060 0.000 0.905 19 Q HN 0.407 nan 8.270 nan 0.000 0.429 20 K N 0.277 120.704 120.400 0.046 0.000 2.155 20 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 20 K C 2.077 178.688 176.600 0.017 0.000 1.052 20 K CA 0.948 57.258 56.287 0.037 0.000 0.948 20 K CB -0.049 32.481 32.500 0.051 0.000 0.728 20 K HN 0.121 nan 8.250 nan 0.000 0.448 21 A N 1.791 124.621 122.820 0.017 0.000 1.897 21 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 21 A C 2.414 179.997 177.584 -0.001 0.000 1.181 21 A CA 1.534 53.576 52.037 0.009 0.000 0.620 21 A CB -0.596 18.411 19.000 0.012 0.000 0.821 21 A HN 0.285 nan 8.150 nan 0.000 0.443 22 A N 0.320 123.136 122.820 -0.006 0.000 1.851 22 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 22 A C 2.112 179.681 177.584 -0.025 0.000 1.195 22 A CA 1.671 53.697 52.037 -0.019 0.000 0.622 22 A CB -0.889 18.092 19.000 -0.031 0.000 0.831 22 A HN 0.497 nan 8.150 nan 0.000 0.444 23 L N -0.664 120.540 121.223 -0.031 0.000 2.189 23 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 23 L C 2.602 179.461 176.870 -0.018 0.000 1.097 23 L CA 2.007 56.828 54.840 -0.031 0.000 0.764 23 L CB -0.519 41.521 42.059 -0.031 0.000 0.900 23 L HN 0.538 nan 8.230 nan 0.000 0.436 24 K N 0.475 120.869 120.400 -0.010 0.000 2.062 24 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 24 K C 2.225 178.820 176.600 -0.007 0.000 1.051 24 K CA 1.078 57.361 56.287 -0.006 0.000 0.941 24 K CB -0.022 32.478 32.500 -0.000 0.000 0.719 24 K HN 0.229 nan 8.250 nan 0.000 0.440 25 A N 1.519 124.334 122.820 -0.009 0.000 1.858 25 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 25 A C 2.035 179.612 177.584 -0.012 0.000 1.190 25 A CA 1.318 53.349 52.037 -0.009 0.000 0.617 25 A CB -0.732 18.262 19.000 -0.010 0.000 0.827 25 A HN 0.332 nan 8.150 nan 0.000 0.443 26 L N -1.014 120.199 121.223 -0.017 0.000 2.450 26 L HA 0.023 4.363 4.340 -0.000 0.000 0.224 26 L C 1.730 178.590 176.870 -0.017 0.000 1.149 26 L CA 0.637 55.465 54.840 -0.020 0.000 0.816 26 L CB -0.730 41.312 42.059 -0.029 0.000 0.932 26 L HN 0.662 nan 8.230 nan 0.000 0.449 27 G N 0.017 108.809 108.800 -0.014 0.000 2.137 27 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 27 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 27 G C 0.084 174.977 174.900 -0.011 0.000 1.002 27 G CA -0.434 44.660 45.100 -0.011 0.000 0.702 27 G HN 0.107 nan 8.290 nan 0.000 0.515 28 L N 0.848 122.062 121.223 -0.015 0.000 2.295 28 L HA 0.399 4.739 4.340 -0.000 0.000 0.288 28 L C 1.638 178.503 176.870 -0.009 0.000 1.079 28 L CA -0.076 54.755 54.840 -0.015 0.000 0.830 28 L CB 0.690 42.734 42.059 -0.024 0.000 1.200 28 L HN 0.155 nan 8.230 nan 0.000 0.438 29 R N 2.853 123.350 120.500 -0.005 0.000 2.040 29 R HA 0.134 4.474 4.340 -0.000 0.000 0.219 29 R C 1.046 177.346 176.300 0.001 0.000 1.216 29 R CA 0.565 56.664 56.100 -0.001 0.000 0.952 29 R CB 0.068 30.368 30.300 -0.000 0.000 0.833 29 R HN 0.577 nan 8.270 nan 0.000 0.456 30 R N 1.046 121.547 120.500 0.001 0.000 2.524 30 R HA 0.336 4.676 4.340 -0.000 0.000 0.236 30 R C 0.567 176.868 176.300 0.002 0.000 1.240 30 R CA -0.532 55.571 56.100 0.003 0.000 1.111 30 R CB -0.141 30.161 30.300 0.003 0.000 1.436 30 R HN 0.042 nan 8.270 nan 0.000 0.573 31 L N 0.607 121.833 121.223 0.005 0.000 2.439 31 L HA 0.080 4.420 4.340 -0.000 0.000 0.259 31 L C 0.360 177.230 176.870 0.000 0.000 1.129 31 L CA -0.338 54.504 54.840 0.003 0.000 0.803 31 L CB 0.427 42.491 42.059 0.009 0.000 1.161 31 L HN 0.594 nan 8.230 nan 0.000 0.462 32 Q N -0.123 119.676 119.800 -0.002 0.000 2.480 32 Q HA -0.249 4.091 4.340 -0.000 0.000 0.265 32 Q C -0.279 175.718 176.000 -0.005 0.000 1.072 32 Q CA 0.982 56.783 55.803 -0.003 0.000 1.018 32 Q CB -1.572 27.166 28.738 0.000 0.000 1.433 32 Q HN 0.687 nan 8.270 nan 0.000 0.513 33 Q N 0.484 120.280 119.800 -0.007 0.000 2.290 33 Q HA 0.380 4.720 4.340 -0.000 0.000 0.259 33 Q C -0.665 175.329 176.000 -0.011 0.000 0.941 33 Q CA -0.202 55.596 55.803 -0.008 0.000 0.912 33 Q CB 0.944 29.677 28.738 -0.007 0.000 1.244 33 Q HN 0.195 nan 8.270 nan 0.000 0.441 34 E N 3.171 123.365 120.200 -0.010 0.000 2.214 34 E HA 0.532 4.882 4.350 -0.000 0.000 0.274 34 E C -0.928 175.665 176.600 -0.012 0.000 0.977 34 E CA -0.688 55.705 56.400 -0.012 0.000 0.827 34 E CB 1.820 31.514 29.700 -0.010 0.000 1.130 34 E HN 0.375 nan 8.360 nan 0.000 0.394 35 R N 0.921 121.413 120.500 -0.014 0.000 2.522 35 R HA 0.273 4.613 4.340 -0.000 0.000 0.283 35 R C -1.265 175.027 176.300 -0.013 0.000 1.074 35 R CA -0.699 55.394 56.100 -0.013 0.000 0.925 35 R CB 1.968 32.259 30.300 -0.014 0.000 1.205 35 R HN 0.421 nan 8.270 nan 0.000 0.436 36 V N 2.370 122.278 119.914 -0.011 0.000 2.370 36 V HA 0.680 4.800 4.120 -0.000 0.000 0.279 36 V C -0.470 175.619 176.094 -0.010 0.000 1.029 36 V CA -0.572 61.722 62.300 -0.010 0.000 0.870 36 V CB 0.851 32.669 31.823 -0.008 0.000 0.984 36 V HN 0.553 nan 8.190 nan 0.000 0.451 37 L N 2.631 123.848 121.223 -0.011 0.000 2.376 37 L HA 0.694 5.034 4.340 -0.000 0.000 0.258 37 L C -0.002 176.863 176.870 -0.009 0.000 1.013 37 L CA -1.063 53.771 54.840 -0.010 0.000 0.822 37 L CB 1.736 43.788 42.059 -0.012 0.000 1.388 37 L HN 0.434 nan 8.230 nan 0.000 0.413 38 E N 0.500 120.695 120.200 -0.008 0.000 2.436 38 E HA -0.088 4.262 4.350 -0.000 0.000 0.262 38 E C -0.289 176.306 176.600 -0.008 0.000 1.063 38 E CA 0.300 56.696 56.400 -0.007 0.000 0.944 38 E CB 0.776 30.472 29.700 -0.006 0.000 0.950 38 E HN 0.616 nan 8.360 nan 0.000 0.444 39 D N 0.308 120.703 120.400 -0.007 0.000 2.324 39 D HA -0.064 4.576 4.640 -0.000 0.000 0.235 39 D C 0.220 176.516 176.300 -0.007 0.000 1.095 39 D CA 0.146 54.142 54.000 -0.008 0.000 0.871 39 D CB 0.125 40.921 40.800 -0.007 0.000 0.906 39 D HN 0.324 nan 8.370 nan 0.000 0.522 40 T N -0.306 114.244 114.554 -0.007 0.000 2.923 40 T HA -0.058 4.292 4.350 -0.000 0.000 0.320 40 T C -1.575 173.121 174.700 -0.007 0.000 1.074 40 T CA -0.933 61.163 62.100 -0.006 0.000 1.131 40 T CB 1.033 69.898 68.868 -0.006 0.000 1.058 40 T HN -0.047 nan 8.240 nan 0.000 0.535 41 P HA 0.089 nan 4.420 nan 0.000 0.228 41 P C 0.988 178.284 177.300 -0.006 0.000 1.151 41 P CA 0.865 63.961 63.100 -0.006 0.000 0.770 41 P CB -0.042 31.655 31.700 -0.004 0.000 0.786 42 A N -0.913 121.904 122.820 -0.006 0.000 1.898 42 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 42 A C 1.891 179.469 177.584 -0.009 0.000 1.183 42 A CA 1.126 53.159 52.037 -0.007 0.000 0.622 42 A CB -1.196 17.800 19.000 -0.006 0.000 0.824 42 A HN 0.023 nan 8.150 nan 0.000 0.444 43 I N 0.795 121.359 120.570 -0.010 0.000 2.202 43 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 43 I C 2.574 178.681 176.117 -0.016 0.000 1.091 43 I CA 1.732 63.024 61.300 -0.013 0.000 1.368 43 I CB -0.690 37.303 38.000 -0.012 0.000 1.058 43 I HN 0.522 nan 8.210 nan 0.000 0.410 44 R N 0.348 120.839 120.500 -0.015 0.000 2.189 44 R HA 0.017 4.357 4.340 -0.000 0.000 0.223 44 R C 2.208 178.497 176.300 -0.017 0.000 1.092 44 R CA 1.242 57.332 56.100 -0.017 0.000 0.989 44 R CB -1.360 28.932 30.300 -0.014 0.000 0.876 44 R HN 0.304 nan 8.270 nan 0.000 0.457 45 G N 1.049 109.841 108.800 -0.013 0.000 2.475 45 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 45 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 45 G C 1.101 175.992 174.900 -0.015 0.000 1.125 45 G CA 1.179 46.272 45.100 -0.011 0.000 0.755 45 G HN 0.499 nan 8.290 nan 0.000 0.565 46 N N -0.580 118.108 118.700 -0.020 0.000 2.220 46 N HA -0.027 4.713 4.740 -0.000 0.000 0.182 46 N C 2.184 177.668 175.510 -0.043 0.000 1.023 46 N CA 0.596 53.630 53.050 -0.027 0.000 0.856 46 N CB 0.053 38.524 38.487 -0.027 0.000 0.997 46 N HN 0.101 nan 8.380 nan 0.000 0.429 47 V N 2.288 122.176 119.914 -0.043 0.000 2.660 47 V HA -0.223 3.897 4.120 -0.000 0.000 0.257 47 V C 1.932 177.990 176.094 -0.061 0.000 1.088 47 V CA 1.477 63.742 62.300 -0.057 0.000 1.106 47 V CB -0.568 31.228 31.823 -0.044 0.000 0.686 47 V HN 0.339 nan 8.190 nan 0.000 0.481 48 E N 0.501 120.678 120.200 -0.039 0.000 2.006 48 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 48 E C 2.184 178.768 176.600 -0.027 0.000 0.993 48 E CA 1.148 57.533 56.400 -0.025 0.000 0.808 48 E CB -0.397 29.297 29.700 -0.010 0.000 0.764 48 E HN 0.549 nan 8.360 nan 0.000 0.449 49 K N 1.188 121.574 120.400 -0.023 0.000 2.127 49 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 49 K C 1.759 178.325 176.600 -0.057 0.000 1.047 49 K CA 1.763 58.045 56.287 -0.008 0.000 0.927 49 K CB 0.076 32.571 32.500 -0.008 0.000 0.716 49 K HN 0.145 nan 8.250 nan 0.000 0.450 50 V N -3.408 116.399 119.914 -0.178 0.000 3.121 50 V HA 0.384 4.504 4.120 -0.000 0.000 0.344 50 V C 1.421 177.210 176.094 -0.508 0.000 1.390 50 V CA 0.304 62.342 62.300 -0.436 0.000 1.177 50 V CB 0.014 31.659 31.823 -0.296 0.000 1.163 50 V HN 0.206 nan 8.190 nan 0.000 0.484 51 A N 2.391 125.039 122.820 -0.285 0.000 1.881 51 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 51 A C 2.015 179.475 177.584 -0.206 0.000 1.215 51 A CA 2.830 54.767 52.037 -0.166 0.000 0.648 51 A CB -1.332 17.645 19.000 -0.038 0.000 0.832 51 A HN 1.072 nan 8.150 nan 0.000 0.455 52 H N -1.283 117.731 119.070 -0.093 0.000 2.557 52 H HA 0.142 4.698 4.556 -0.000 0.000 0.287 52 H C 1.149 176.405 175.328 -0.121 0.000 1.043 52 H CA 1.413 57.402 56.048 -0.098 0.000 1.226 52 H CB -0.440 29.255 29.762 -0.112 0.000 1.361 52 H HN 0.442 nan 8.280 nan 0.000 0.592 53 L N -0.114 120.849 121.223 -0.434 0.000 2.781 53 L HA 0.291 4.631 4.340 -0.000 0.000 0.245 53 L C -0.208 176.563 176.870 -0.166 0.000 1.118 53 L CA -0.319 54.361 54.840 -0.267 0.000 0.918 53 L CB 0.939 42.776 42.059 -0.369 0.000 1.246 53 L HN 0.083 nan 8.230 nan 0.000 0.526 54 V N -0.249 119.562 119.914 -0.172 0.000 2.994 54 V HA 0.428 4.548 4.120 -0.000 0.000 0.318 54 V C -0.348 175.705 176.094 -0.068 0.000 1.085 54 V CA -0.752 61.484 62.300 -0.107 0.000 0.998 54 V CB 2.246 34.001 31.823 -0.112 0.000 1.063 54 V HN 0.150 nan 8.190 nan 0.000 0.447 55 R N 1.421 121.892 120.500 -0.047 0.000 2.467 55 R HA 0.620 4.960 4.340 -0.000 0.000 0.299 55 R C -0.864 175.419 176.300 -0.028 0.000 1.120 55 R CA -0.361 55.721 56.100 -0.031 0.000 0.940 55 R CB 1.345 31.632 30.300 -0.021 0.000 1.161 55 R HN 0.734 nan 8.270 nan 0.000 0.506 56 V N 0.165 120.062 119.914 -0.027 0.000 3.295 56 V HA 0.656 4.776 4.120 -0.000 0.000 0.308 56 V C 0.147 176.231 176.094 -0.017 0.000 1.068 56 V CA -0.432 61.854 62.300 -0.023 0.000 1.062 56 V CB 1.499 33.308 31.823 -0.024 0.000 1.162 56 V HN 0.897 nan 8.190 nan 0.000 0.456 57 E N -0.610 119.581 120.200 -0.015 0.000 2.435 57 E HA 0.621 4.971 4.350 -0.000 0.000 0.277 57 E C -2.190 174.404 176.600 -0.010 0.000 1.106 57 E CA -0.718 55.675 56.400 -0.011 0.000 0.868 57 E CB 2.397 32.091 29.700 -0.010 0.000 1.454 57 E HN 0.618 nan 8.360 nan 0.000 0.452 58 V N 1.049 120.958 119.914 -0.008 0.000 2.864 58 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 58 V C 0.187 176.277 176.094 -0.007 0.000 1.073 58 V CA -0.525 61.770 62.300 -0.008 0.000 0.956 58 V CB 1.431 33.250 31.823 -0.007 0.000 1.023 58 V HN 0.710 nan 8.190 nan 0.000 0.435 59 V N 0.514 120.424 119.914 -0.006 0.000 3.744 59 V HA 0.611 4.731 4.120 -0.000 0.000 0.183 59 V C 0.354 176.445 176.094 -0.005 0.000 1.397 59 V CA 1.080 63.377 62.300 -0.006 0.000 1.244 59 V CB 0.627 32.447 31.823 -0.006 0.000 1.227 59 V HN 1.145 nan 8.190 nan 0.000 0.569 60 E N 0.000 120.197 120.200 -0.006 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