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 2x9s_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 32.598 32.600 -0.004 0.000 1.302 2 P HA -0.002 nan 4.420 nan 0.000 0.257 2 P C -1.412 175.885 177.300 -0.006 0.000 1.162 2 P CA 0.623 63.720 63.100 -0.005 0.000 0.762 2 P CB -0.150 31.547 31.700 -0.005 0.000 0.753 3 R N 2.830 123.326 120.500 -0.006 0.000 2.691 3 R HA 0.736 5.076 4.340 -0.000 0.000 0.259 3 R C -0.140 176.155 176.300 -0.009 0.000 1.048 3 R CA -1.202 54.893 56.100 -0.008 0.000 1.086 3 R CB 0.817 31.112 30.300 -0.008 0.000 1.166 3 R HN 0.310 nan 8.270 nan 0.000 0.526 4 L N 0.346 121.562 121.223 -0.011 0.000 2.334 4 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 4 L C -0.090 176.772 176.870 -0.014 0.000 1.020 4 L CA -0.855 53.977 54.840 -0.013 0.000 0.812 4 L CB 1.729 43.779 42.059 -0.015 0.000 1.264 4 L HN 0.667 nan 8.230 nan 0.000 0.439 5 K N 2.472 122.863 120.400 -0.016 0.000 2.701 5 K HA 0.356 4.676 4.320 -0.000 0.000 0.212 5 K C -1.202 175.386 176.600 -0.021 0.000 1.035 5 K CA -0.427 55.850 56.287 -0.016 0.000 1.048 5 K CB 1.334 33.826 32.500 -0.014 0.000 1.234 5 K HN 0.439 nan 8.250 nan 0.000 0.540 6 V N 0.380 120.278 119.914 -0.025 0.000 2.567 6 V HA 0.546 4.666 4.120 -0.000 0.000 0.289 6 V C -0.620 175.455 176.094 -0.033 0.000 1.049 6 V CA -0.536 61.745 62.300 -0.033 0.000 0.969 6 V CB 1.352 33.150 31.823 -0.041 0.000 0.995 6 V HN 0.668 nan 8.190 nan 0.000 0.471 7 K N 4.775 125.153 120.400 -0.036 0.000 2.463 7 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 7 K C -0.941 175.633 176.600 -0.044 0.000 0.942 7 K CA -0.826 55.441 56.287 -0.034 0.000 0.814 7 K CB 1.846 34.330 32.500 -0.026 0.000 1.122 7 K HN 0.948 nan 8.250 nan 0.000 0.425 8 L N 7.033 128.229 121.223 -0.045 0.000 2.500 8 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 8 L C 0.613 177.457 176.870 -0.043 0.000 1.149 8 L CA 0.202 55.010 54.840 -0.055 0.000 0.897 8 L CB 0.837 42.867 42.059 -0.048 0.000 1.178 8 L HN 0.797 nan 8.230 nan 0.000 0.473 9 V N 1.762 121.646 119.914 -0.049 0.000 3.484 9 V HA 0.279 4.399 4.120 -0.000 0.000 0.252 9 V C 0.695 176.776 176.094 -0.022 0.000 1.282 9 V CA -0.091 62.191 62.300 -0.030 0.000 1.104 9 V CB 0.057 31.864 31.823 -0.025 0.000 0.868 9 V HN 0.710 nan 8.190 nan 0.000 0.457 10 K N 1.400 121.777 120.400 -0.039 0.000 2.221 10 K HA 0.535 4.855 4.320 -0.000 0.000 0.258 10 K C -0.170 176.419 176.600 -0.020 0.000 0.944 10 K CA -0.293 55.986 56.287 -0.013 0.000 0.823 10 K CB 1.933 34.430 32.500 -0.005 0.000 1.113 10 K HN 0.283 nan 8.250 nan 0.000 0.431 11 S N 3.941 119.662 115.700 0.035 0.000 2.537 11 S HA 0.115 4.585 4.470 -0.000 0.000 0.286 11 S C -1.380 173.285 174.600 0.108 0.000 1.299 11 S CA -1.275 56.959 58.200 0.056 0.000 1.067 11 S CB 0.650 63.895 63.200 0.075 0.000 0.864 11 S HN 0.562 nan 8.310 nan 0.000 0.494 12 P HA 0.084 nan 4.420 nan 0.000 0.241 12 P C 0.151 177.640 177.300 0.315 0.000 1.191 12 P CA 0.222 63.400 63.100 0.131 0.000 0.771 12 P CB -0.124 31.591 31.700 0.027 0.000 0.929 13 I N 0.853 121.547 120.570 0.206 0.000 2.769 13 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 13 I C 1.556 177.755 176.117 0.136 0.000 1.173 13 I CA 1.333 62.718 61.300 0.143 0.000 1.389 13 I CB -0.761 37.290 38.000 0.085 0.000 1.404 13 I HN 0.178 nan 8.210 nan 0.000 0.544 14 G N 4.577 113.421 108.800 0.074 0.000 2.211 14 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.201 14 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.201 14 G C -0.148 174.637 174.900 -0.192 0.000 0.997 14 G CA -0.636 44.417 45.100 -0.079 0.000 0.652 14 G HN 0.501 nan 8.290 nan 0.000 0.500 15 Y N 0.931 121.249 120.300 0.030 0.000 2.403 15 Y HA 0.595 5.145 4.550 -0.000 0.000 0.323 15 Y C -1.698 174.221 175.900 0.032 0.000 1.226 15 Y CA -2.324 55.800 58.100 0.039 0.000 1.235 15 Y CB 0.662 39.174 38.460 0.086 0.000 1.248 15 Y HN -0.065 nan 8.280 nan 0.000 0.489 16 P HA -0.050 nan 4.420 nan 0.000 0.269 16 P C 0.330 177.688 177.300 0.097 0.000 1.211 16 P CA -0.069 63.094 63.100 0.104 0.000 0.781 16 P CB 0.794 32.549 31.700 0.092 0.000 0.877 17 K N 2.090 122.527 120.400 0.062 0.000 2.020 17 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 17 K C 1.522 178.151 176.600 0.047 0.000 1.050 17 K CA 2.092 58.409 56.287 0.049 0.000 0.929 17 K CB -1.261 31.259 32.500 0.033 0.000 0.714 17 K HN 0.655 nan 8.250 nan 0.000 0.443 18 D N 1.167 121.594 120.400 0.045 0.000 2.133 18 D HA -0.258 4.382 4.640 -0.000 0.000 0.192 18 D C 1.666 177.990 176.300 0.040 0.000 1.001 18 D CA 1.546 55.569 54.000 0.038 0.000 0.844 18 D CB -0.654 40.169 40.800 0.039 0.000 0.944 18 D HN 0.365 nan 8.370 nan 0.000 0.447 19 Q N 0.338 120.177 119.800 0.064 0.000 2.226 19 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 19 Q C 2.192 178.205 176.000 0.021 0.000 0.975 19 Q CA 1.013 56.848 55.803 0.053 0.000 0.866 19 Q CB -0.076 28.732 28.738 0.118 0.000 0.915 19 Q HN 0.442 nan 8.270 nan 0.000 0.440 20 K N 0.041 120.465 120.400 0.041 0.000 2.228 20 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 20 K C 1.961 178.567 176.600 0.009 0.000 1.051 20 K CA 0.800 57.102 56.287 0.025 0.000 0.960 20 K CB 0.098 32.624 32.500 0.043 0.000 0.743 20 K HN 0.098 nan 8.250 nan 0.000 0.458 21 A N 1.574 124.401 122.820 0.012 0.000 1.898 21 A HA 0.042 4.362 4.320 -0.000 0.000 0.214 21 A C 2.385 179.967 177.584 -0.004 0.000 1.183 21 A CA 1.309 53.349 52.037 0.005 0.000 0.622 21 A CB -0.512 18.494 19.000 0.010 0.000 0.824 21 A HN 0.251 nan 8.150 nan 0.000 0.444 22 A N 0.123 122.939 122.820 -0.006 0.000 1.892 22 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 22 A C 2.163 179.730 177.584 -0.028 0.000 1.188 22 A CA 1.707 53.734 52.037 -0.017 0.000 0.631 22 A CB -0.737 18.250 19.000 -0.023 0.000 0.822 22 A HN 0.480 nan 8.150 nan 0.000 0.447 23 L N -0.822 120.380 121.223 -0.036 0.000 2.083 23 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 23 L C 2.661 179.515 176.870 -0.027 0.000 1.083 23 L CA 1.995 56.810 54.840 -0.042 0.000 0.752 23 L CB -0.393 41.638 42.059 -0.048 0.000 0.899 23 L HN 0.523 nan 8.230 nan 0.000 0.433 24 K N 0.346 120.736 120.400 -0.017 0.000 2.002 24 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 24 K C 2.171 178.764 176.600 -0.012 0.000 1.048 24 K CA 1.445 57.725 56.287 -0.011 0.000 0.930 24 K CB -0.177 32.321 32.500 -0.005 0.000 0.714 24 K HN 0.239 nan 8.250 nan 0.000 0.438 25 A N 1.489 124.302 122.820 -0.012 0.000 1.927 25 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 25 A C 2.152 179.727 177.584 -0.015 0.000 1.185 25 A CA 1.706 53.736 52.037 -0.011 0.000 0.639 25 A CB -0.742 18.252 19.000 -0.010 0.000 0.820 25 A HN 0.382 nan 8.150 nan 0.000 0.451 26 L N -2.080 119.131 121.223 -0.020 0.000 2.156 26 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 26 L C 1.853 178.711 176.870 -0.020 0.000 1.095 26 L CA 0.884 55.710 54.840 -0.023 0.000 0.770 26 L CB -0.414 41.626 42.059 -0.032 0.000 0.914 26 L HN 0.664 nan 8.230 nan 0.000 0.439 27 G N -0.075 108.714 108.800 -0.019 0.000 2.138 27 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.193 27 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.193 27 G C -0.009 174.880 174.900 -0.018 0.000 0.998 27 G CA -0.578 44.512 45.100 -0.016 0.000 0.668 27 G HN 0.128 nan 8.290 nan 0.000 0.516 28 L N 0.591 121.800 121.223 -0.023 0.000 2.260 28 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 28 L C 1.674 178.532 176.870 -0.020 0.000 1.057 28 L CA -0.773 54.052 54.840 -0.025 0.000 0.811 28 L CB 1.016 43.053 42.059 -0.036 0.000 1.184 28 L HN 0.148 nan 8.230 nan 0.000 0.429 29 R N 2.296 122.786 120.500 -0.015 0.000 2.064 29 R HA 0.210 4.550 4.340 -0.000 0.000 0.210 29 R C 0.248 176.543 176.300 -0.009 0.000 1.221 29 R CA 0.180 56.274 56.100 -0.010 0.000 1.055 29 R CB 0.363 30.659 30.300 -0.007 0.000 0.946 29 R HN 0.569 nan 8.270 nan 0.000 0.459 30 R N 0.714 121.209 120.500 -0.009 0.000 2.674 30 R HA 0.399 4.739 4.340 -0.000 0.000 0.266 30 R C -0.264 176.030 176.300 -0.010 0.000 1.016 30 R CA -0.707 55.389 56.100 -0.007 0.000 1.062 30 R CB 0.917 31.214 30.300 -0.005 0.000 1.142 30 R HN -0.033 nan 8.270 nan 0.000 0.517 31 L N 2.665 123.884 121.223 -0.007 0.000 2.416 31 L HA -0.018 4.322 4.340 -0.000 0.000 0.272 31 L C 0.278 177.142 176.870 -0.010 0.000 1.161 31 L CA 0.393 55.227 54.840 -0.010 0.000 0.845 31 L CB 0.596 42.653 42.059 -0.003 0.000 1.119 31 L HN 0.760 nan 8.230 nan 0.000 0.464 32 Q N -0.113 119.679 119.800 -0.014 0.000 2.371 32 Q HA -0.233 4.107 4.340 -0.000 0.000 0.169 32 Q C 0.192 176.184 176.000 -0.013 0.000 0.577 32 Q CA 1.176 56.972 55.803 -0.012 0.000 1.340 32 Q CB -1.100 27.634 28.738 -0.007 0.000 1.201 32 Q HN 0.841 nan 8.270 nan 0.000 0.984 33 Q N 1.509 121.300 119.800 -0.015 0.000 2.337 33 Q HA 0.233 4.573 4.340 -0.000 0.000 0.270 33 Q C -0.543 175.446 176.000 -0.018 0.000 1.002 33 Q CA 0.506 56.300 55.803 -0.015 0.000 0.888 33 Q CB 0.607 29.337 28.738 -0.014 0.000 1.222 33 Q HN 0.171 nan 8.270 nan 0.000 0.400 34 E N 3.408 123.598 120.200 -0.016 0.000 2.221 34 E HA 0.563 4.913 4.350 -0.000 0.000 0.268 34 E C -0.974 175.617 176.600 -0.016 0.000 0.933 34 E CA -0.894 55.496 56.400 -0.017 0.000 0.809 34 E CB 1.924 31.615 29.700 -0.015 0.000 1.190 34 E HN 0.474 nan 8.360 nan 0.000 0.406 35 R N 1.131 121.620 120.500 -0.018 0.000 2.508 35 R HA 0.270 4.610 4.340 -0.000 0.000 0.283 35 R C -1.401 174.889 176.300 -0.016 0.000 1.120 35 R CA -0.550 55.540 56.100 -0.016 0.000 0.958 35 R CB 1.953 32.242 30.300 -0.018 0.000 1.215 35 R HN 0.285 nan 8.270 nan 0.000 0.427 36 V N 5.505 125.411 119.914 -0.013 0.000 2.432 36 V HA 0.424 4.544 4.120 -0.000 0.000 0.271 36 V C 0.280 176.367 176.094 -0.012 0.000 1.046 36 V CA -0.308 61.985 62.300 -0.012 0.000 0.945 36 V CB 0.771 32.589 31.823 -0.010 0.000 0.992 36 V HN 0.536 nan 8.190 nan 0.000 0.471 37 L N 2.529 123.745 121.223 -0.012 0.000 2.277 37 L HA 0.679 5.019 4.340 -0.000 0.000 0.254 37 L C 0.077 176.941 176.870 -0.010 0.000 1.044 37 L CA -1.137 53.696 54.840 -0.012 0.000 0.842 37 L CB 1.419 43.469 42.059 -0.014 0.000 1.422 37 L HN 0.377 nan 8.230 nan 0.000 0.422 38 E N 0.308 120.502 120.200 -0.009 0.000 2.409 38 E HA -0.023 4.327 4.350 -0.000 0.000 0.257 38 E C -0.581 176.014 176.600 -0.009 0.000 1.150 38 E CA 0.205 56.600 56.400 -0.008 0.000 0.942 38 E CB 0.822 30.518 29.700 -0.007 0.000 0.979 38 E HN 0.544 nan 8.360 nan 0.000 0.447 39 D N -0.256 120.139 120.400 -0.008 0.000 2.342 39 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 39 D C 0.267 176.563 176.300 -0.007 0.000 1.101 39 D CA 0.052 54.047 54.000 -0.008 0.000 0.837 39 D CB 0.272 41.068 40.800 -0.007 0.000 0.938 39 D HN 0.286 nan 8.370 nan 0.000 0.508 40 T N -0.448 114.102 114.554 -0.007 0.000 2.856 40 T HA -0.022 4.328 4.350 -0.000 0.000 0.329 40 T C -1.465 173.232 174.700 -0.006 0.000 1.094 40 T CA -0.972 61.125 62.100 -0.006 0.000 1.112 40 T CB 1.009 69.874 68.868 -0.005 0.000 1.009 40 T HN -0.096 nan 8.240 nan 0.000 0.550 41 P HA 0.039 nan 4.420 nan 0.000 0.217 41 P C 1.255 178.553 177.300 -0.005 0.000 1.150 41 P CA 1.376 64.473 63.100 -0.004 0.000 0.832 41 P CB -0.140 31.558 31.700 -0.003 0.000 0.787 42 A N -0.902 121.915 122.820 -0.005 0.000 2.067 42 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 42 A C 1.926 179.505 177.584 -0.008 0.000 1.158 42 A CA 1.199 53.233 52.037 -0.005 0.000 0.661 42 A CB -1.198 17.800 19.000 -0.004 0.000 0.801 42 A HN 0.056 nan 8.150 nan 0.000 0.452 43 I N -0.274 120.290 120.570 -0.009 0.000 2.716 43 I HA -0.050 4.120 4.170 -0.000 0.000 0.259 43 I C 2.346 178.454 176.117 -0.015 0.000 1.172 43 I CA 0.790 62.083 61.300 -0.012 0.000 1.478 43 I CB -1.043 36.950 38.000 -0.012 0.000 1.104 43 I HN 0.364 nan 8.210 nan 0.000 0.439 44 R N 0.524 121.016 120.500 -0.013 0.000 2.062 44 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 44 R C 2.361 178.653 176.300 -0.014 0.000 1.125 44 R CA 1.159 57.251 56.100 -0.014 0.000 0.966 44 R CB -0.947 29.347 30.300 -0.010 0.000 0.861 44 R HN 0.323 nan 8.270 nan 0.000 0.433 45 G N 1.890 110.685 108.800 -0.009 0.000 2.547 45 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.221 45 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.221 45 G C 1.153 176.047 174.900 -0.010 0.000 1.140 45 G CA 1.555 46.652 45.100 -0.006 0.000 0.760 45 G HN 0.402 nan 8.290 nan 0.000 0.583 46 N N -0.502 118.188 118.700 -0.016 0.000 2.300 46 N HA -0.016 4.724 4.740 -0.000 0.000 0.179 46 N C 2.101 177.586 175.510 -0.042 0.000 1.016 46 N CA 0.728 53.763 53.050 -0.024 0.000 0.876 46 N CB 0.067 38.540 38.487 -0.024 0.000 0.979 46 N HN 0.218 nan 8.380 nan 0.000 0.432 47 V N 1.477 121.367 119.914 -0.040 0.000 2.809 47 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 47 V C 1.800 177.861 176.094 -0.056 0.000 1.080 47 V CA 1.238 63.505 62.300 -0.055 0.000 1.102 47 V CB -0.367 31.430 31.823 -0.043 0.000 0.705 47 V HN 0.288 nan 8.190 nan 0.000 0.475 48 E N 0.577 120.757 120.200 -0.033 0.000 2.086 48 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 48 E C 2.105 178.698 176.600 -0.011 0.000 0.975 48 E CA 0.666 57.056 56.400 -0.017 0.000 0.813 48 E CB -0.131 29.567 29.700 -0.003 0.000 0.768 48 E HN 0.544 nan 8.360 nan 0.000 0.457 49 K N 1.419 121.810 120.400 -0.014 0.000 2.147 49 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 49 K C 1.736 178.313 176.600 -0.037 0.000 1.049 49 K CA 1.373 57.665 56.287 0.008 0.000 0.936 49 K CB 0.231 32.734 32.500 0.005 0.000 0.722 49 K HN 0.110 nan 8.250 nan 0.000 0.446 50 V N -3.414 116.399 119.914 -0.169 0.000 3.214 50 V HA 0.386 4.506 4.120 -0.000 0.000 0.330 50 V C 1.473 177.255 176.094 -0.520 0.000 1.403 50 V CA 0.332 62.367 62.300 -0.443 0.000 1.143 50 V CB 0.061 31.699 31.823 -0.307 0.000 1.098 50 V HN 0.171 nan 8.190 nan 0.000 0.463 51 A N 2.345 125.005 122.820 -0.267 0.000 1.896 51 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 51 A C 2.008 179.489 177.584 -0.172 0.000 1.206 51 A CA 2.884 54.832 52.037 -0.148 0.000 0.647 51 A CB -1.306 17.681 19.000 -0.022 0.000 0.828 51 A HN 1.067 nan 8.150 nan 0.000 0.455 52 H N -1.304 117.730 119.070 -0.059 0.000 2.541 52 H HA 0.140 4.696 4.556 -0.000 0.000 0.289 52 H C 1.131 176.395 175.328 -0.105 0.000 1.054 52 H CA 1.405 57.416 56.048 -0.061 0.000 1.250 52 H CB -0.452 29.288 29.762 -0.037 0.000 1.369 52 H HN 0.457 nan 8.280 nan 0.000 0.578 53 L N -0.095 120.895 121.223 -0.389 0.000 2.858 53 L HA 0.338 4.678 4.340 -0.000 0.000 0.251 53 L C -0.451 176.311 176.870 -0.180 0.000 1.149 53 L CA -0.363 54.317 54.840 -0.267 0.000 0.955 53 L CB 1.093 42.918 42.059 -0.389 0.000 1.289 53 L HN 0.045 nan 8.230 nan 0.000 0.542 54 V N 0.052 119.863 119.914 -0.172 0.000 2.769 54 V HA 0.420 4.540 4.120 -0.000 0.000 0.312 54 V C -0.355 175.695 176.094 -0.072 0.000 1.061 54 V CA -0.658 61.574 62.300 -0.113 0.000 0.931 54 V CB 2.641 34.390 31.823 -0.122 0.000 1.010 54 V HN 0.123 nan 8.190 nan 0.000 0.433 55 R N 2.132 122.601 120.500 -0.052 0.000 2.246 55 R HA 0.680 5.020 4.340 -0.000 0.000 0.332 55 R C -1.332 174.948 176.300 -0.032 0.000 0.974 55 R CA -0.294 55.786 56.100 -0.034 0.000 0.837 55 R CB 1.543 31.828 30.300 -0.025 0.000 1.145 55 R HN 0.613 nan 8.270 nan 0.000 0.467 56 V N 3.169 123.066 119.914 -0.029 0.000 2.532 56 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 56 V C -0.115 175.968 176.094 -0.018 0.000 1.041 56 V CA -0.638 61.647 62.300 -0.026 0.000 0.926 56 V CB 1.677 33.484 31.823 -0.027 0.000 0.992 56 V HN 0.729 nan 8.190 nan 0.000 0.457 57 E N 2.199 122.389 120.200 -0.017 0.000 2.246 57 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 57 E C -1.539 175.054 176.600 -0.012 0.000 0.880 57 E CA -0.613 55.780 56.400 -0.013 0.000 0.762 57 E CB 2.173 31.866 29.700 -0.012 0.000 1.180 57 E HN 0.497 nan 8.360 nan 0.000 0.416 58 V N 5.053 124.962 119.914 -0.010 0.000 2.372 58 V HA 0.309 4.429 4.120 -0.000 0.000 0.261 58 V C -0.143 175.946 176.094 -0.007 0.000 1.055 58 V CA -0.202 62.093 62.300 -0.009 0.000 0.930 58 V CB 0.437 32.256 31.823 -0.007 0.000 1.031 58 V HN 0.443 nan 8.190 nan 0.000 0.479 59 V N 3.158 123.068 119.914 -0.008 0.000 3.181 59 V HA 1.076 5.196 4.120 -0.000 0.000 0.308 59 V C -0.007 176.083 176.094 -0.006 0.000 1.214 59 V CA 0.061 62.357 62.300 -0.007 0.000 1.053 59 V CB 2.047 33.865 31.823 -0.007 0.000 1.069 59 V HN 0.990 nan 8.190 nan 0.000 0.441 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