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 3ms1_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVV 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 0.323 nan 4.420 nan 0.000 0.272 2 P C -0.154 177.143 177.300 -0.006 0.000 1.240 2 P CA -0.133 62.964 63.100 -0.005 0.000 0.791 2 P CB 0.828 32.525 31.700 -0.005 0.000 0.978 3 R N 0.357 120.853 120.500 -0.006 0.000 2.784 3 R HA 0.338 4.678 4.340 -0.000 0.000 0.266 3 R C -0.088 176.207 176.300 -0.008 0.000 1.044 3 R CA -0.119 55.977 56.100 -0.007 0.000 1.151 3 R CB -0.017 30.279 30.300 -0.006 0.000 1.037 3 R HN 0.459 nan 8.270 nan 0.000 0.478 4 L N 2.369 123.586 121.223 -0.010 0.000 2.485 4 L HA 0.263 4.603 4.340 -0.000 0.000 0.260 4 L C -0.374 176.488 176.870 -0.013 0.000 0.998 4 L CA -0.482 54.351 54.840 -0.012 0.000 0.883 4 L CB 1.574 43.625 42.059 -0.013 0.000 1.196 4 L HN 0.502 nan 8.230 nan 0.000 0.443 5 K N 2.794 123.186 120.400 -0.013 0.000 2.379 5 K HA 0.425 4.745 4.320 -0.000 0.000 0.284 5 K C -1.063 175.527 176.600 -0.017 0.000 1.044 5 K CA -0.156 56.123 56.287 -0.014 0.000 0.974 5 K CB 0.877 33.370 32.500 -0.011 0.000 0.962 5 K HN 0.299 nan 8.250 nan 0.000 0.474 6 V N 5.421 125.323 119.914 -0.020 0.000 2.488 6 V HA 0.240 4.360 4.120 -0.000 0.000 0.293 6 V C -0.663 175.415 176.094 -0.027 0.000 1.027 6 V CA -0.864 61.420 62.300 -0.027 0.000 0.862 6 V CB 1.439 33.242 31.823 -0.032 0.000 1.008 6 V HN 0.750 nan 8.190 nan 0.000 0.428 7 K N 4.786 125.170 120.400 -0.028 0.000 2.206 7 K HA 0.535 4.855 4.320 -0.000 0.000 0.264 7 K C -0.742 175.838 176.600 -0.033 0.000 0.967 7 K CA -0.686 55.585 56.287 -0.026 0.000 0.844 7 K CB 1.518 34.007 32.500 -0.019 0.000 1.099 7 K HN 0.564 nan 8.250 nan 0.000 0.441 8 L N 6.586 127.789 121.223 -0.033 0.000 2.380 8 L HA 0.145 4.485 4.340 -0.000 0.000 0.273 8 L C 0.352 177.205 176.870 -0.028 0.000 1.138 8 L CA 0.442 55.258 54.840 -0.039 0.000 0.832 8 L CB 1.302 43.340 42.059 -0.035 0.000 1.124 8 L HN 0.825 nan 8.230 nan 0.000 0.454 9 V N 1.077 120.972 119.914 -0.032 0.000 3.221 9 V HA 0.351 4.471 4.120 -0.000 0.000 0.254 9 V C 0.616 176.706 176.094 -0.006 0.000 1.586 9 V CA -0.335 61.956 62.300 -0.015 0.000 1.074 9 V CB 0.211 32.026 31.823 -0.013 0.000 0.912 9 V HN 0.642 nan 8.190 nan 0.000 0.426 10 K N 2.720 123.108 120.400 -0.020 0.000 2.263 10 K HA 0.501 4.821 4.320 -0.000 0.000 0.272 10 K C -0.056 176.550 176.600 0.010 0.000 1.033 10 K CA 0.189 56.479 56.287 0.005 0.000 0.884 10 K CB 1.641 34.134 32.500 -0.012 0.000 1.107 10 K HN 0.440 nan 8.250 nan 0.000 0.460 11 S N 4.848 120.584 115.700 0.061 0.000 2.544 11 S HA 0.072 4.542 4.470 -0.000 0.000 0.290 11 S C -1.209 173.479 174.600 0.146 0.000 1.276 11 S CA -0.975 57.271 58.200 0.077 0.000 1.075 11 S CB 0.542 63.789 63.200 0.078 0.000 0.849 11 S HN 0.428 nan 8.310 nan 0.000 0.494 12 P HA 0.011 nan 4.420 nan 0.000 0.230 12 P C 0.192 177.659 177.300 0.278 0.000 1.158 12 P CA 0.172 63.377 63.100 0.175 0.000 0.769 12 P CB -0.180 31.562 31.700 0.069 0.000 0.807 13 I N 1.055 121.732 120.570 0.177 0.000 2.769 13 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 13 I C 1.774 177.929 176.117 0.063 0.000 1.173 13 I CA 1.337 62.700 61.300 0.104 0.000 1.389 13 I CB -1.325 36.712 38.000 0.061 0.000 1.404 13 I HN 0.252 nan 8.210 nan 0.000 0.544 14 G N 5.592 114.393 108.800 0.002 0.000 2.184 14 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 14 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 14 G C -0.110 174.623 174.900 -0.277 0.000 0.995 14 G CA -0.563 44.444 45.100 -0.156 0.000 0.651 14 G HN 0.481 nan 8.290 nan 0.000 0.511 15 Y N 0.941 121.260 120.300 0.032 0.000 2.419 15 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 15 Y C -1.696 174.224 175.900 0.033 0.000 1.162 15 Y CA -2.269 55.858 58.100 0.044 0.000 1.174 15 Y CB 1.168 39.673 38.460 0.075 0.000 1.228 15 Y HN -0.057 nan 8.280 nan 0.000 0.473 16 P HA -0.098 nan 4.420 nan 0.000 0.270 16 P C 0.757 178.113 177.300 0.094 0.000 1.216 16 P CA -0.115 63.050 63.100 0.108 0.000 0.788 16 P CB 0.847 32.609 31.700 0.103 0.000 0.883 17 K N 2.194 122.629 120.400 0.060 0.000 2.002 17 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 17 K C 1.441 178.066 176.600 0.041 0.000 1.048 17 K CA 2.292 58.606 56.287 0.045 0.000 0.930 17 K CB -0.972 31.547 32.500 0.031 0.000 0.714 17 K HN 0.619 nan 8.250 nan 0.000 0.438 18 D N 0.462 120.886 120.400 0.040 0.000 2.149 18 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 18 D C 1.688 178.006 176.300 0.029 0.000 1.001 18 D CA 1.513 55.532 54.000 0.031 0.000 0.849 18 D CB -0.570 40.249 40.800 0.032 0.000 0.939 18 D HN 0.403 nan 8.370 nan 0.000 0.449 19 Q N 0.635 120.462 119.800 0.045 0.000 2.084 19 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 19 Q C 2.390 178.393 176.000 0.006 0.000 0.978 19 Q CA 1.256 57.074 55.803 0.025 0.000 0.844 19 Q CB -0.117 28.654 28.738 0.054 0.000 0.898 19 Q HN 0.419 nan 8.270 nan 0.000 0.426 20 K N 0.742 121.160 120.400 0.031 0.000 2.026 20 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 20 K C 2.156 178.760 176.600 0.007 0.000 1.048 20 K CA 1.259 57.559 56.287 0.022 0.000 0.929 20 K CB -0.252 32.270 32.500 0.037 0.000 0.713 20 K HN 0.137 nan 8.250 nan 0.000 0.439 21 A N 1.546 124.372 122.820 0.010 0.000 2.019 21 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 21 A C 2.340 179.922 177.584 -0.004 0.000 1.164 21 A CA 1.696 53.736 52.037 0.004 0.000 0.644 21 A CB -0.601 18.403 19.000 0.008 0.000 0.805 21 A HN 0.348 nan 8.150 nan 0.000 0.449 22 A N -0.202 122.613 122.820 -0.009 0.000 1.858 22 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 22 A C 1.924 179.492 177.584 -0.027 0.000 1.190 22 A CA 1.652 53.677 52.037 -0.019 0.000 0.617 22 A CB -0.597 18.385 19.000 -0.029 0.000 0.827 22 A HN 0.429 nan 8.150 nan 0.000 0.443 23 L N -0.212 120.991 121.223 -0.033 0.000 2.362 23 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 23 L C 2.318 179.175 176.870 -0.022 0.000 1.134 23 L CA 1.867 56.686 54.840 -0.035 0.000 0.807 23 L CB -0.378 41.656 42.059 -0.043 0.000 0.927 23 L HN 0.492 nan 8.230 nan 0.000 0.447 24 K N 0.089 120.480 120.400 -0.014 0.000 2.076 24 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 24 K C 2.169 178.763 176.600 -0.010 0.000 1.051 24 K CA 1.017 57.299 56.287 -0.009 0.000 0.949 24 K CB -0.043 32.455 32.500 -0.004 0.000 0.726 24 K HN 0.225 nan 8.250 nan 0.000 0.443 25 A N 1.154 123.968 122.820 -0.011 0.000 1.969 25 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 25 A C 1.916 179.492 177.584 -0.013 0.000 1.169 25 A CA 1.061 53.092 52.037 -0.010 0.000 0.635 25 A CB -0.412 18.582 19.000 -0.010 0.000 0.810 25 A HN 0.329 nan 8.150 nan 0.000 0.445 26 L N -1.318 119.894 121.223 -0.018 0.000 2.509 26 L HA 0.216 4.556 4.340 -0.000 0.000 0.222 26 L C 1.440 178.300 176.870 -0.018 0.000 1.123 26 L CA 0.423 55.251 54.840 -0.020 0.000 0.856 26 L CB -0.418 41.624 42.059 -0.028 0.000 0.985 26 L HN 0.525 nan 8.230 nan 0.000 0.456 27 G N 1.485 110.276 108.800 -0.015 0.000 2.326 27 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.286 27 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.286 27 G C -0.530 174.361 174.900 -0.015 0.000 1.096 27 G CA -0.342 44.751 45.100 -0.013 0.000 1.003 27 G HN 0.096 nan 8.290 nan 0.000 0.503 28 L N 0.538 121.750 121.223 -0.018 0.000 2.276 28 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 28 L C 1.463 178.324 176.870 -0.014 0.000 1.024 28 L CA -0.660 54.168 54.840 -0.019 0.000 0.826 28 L CB 1.109 43.151 42.059 -0.029 0.000 1.211 28 L HN 0.233 nan 8.230 nan 0.000 0.422 29 R N 2.641 123.135 120.500 -0.011 0.000 1.802 29 R HA 0.326 4.666 4.340 -0.000 0.000 0.149 29 R C 0.629 176.926 176.300 -0.005 0.000 1.595 29 R CA -0.065 56.031 56.100 -0.006 0.000 1.574 29 R CB -0.136 30.162 30.300 -0.005 0.000 0.923 29 R HN 0.576 nan 8.270 nan 0.000 0.524 30 R N 0.931 121.429 120.500 -0.004 0.000 2.668 30 R HA 0.267 4.607 4.340 -0.000 0.000 0.268 30 R C 0.449 176.747 176.300 -0.004 0.000 1.232 30 R CA -0.680 55.419 56.100 -0.002 0.000 1.166 30 R CB -0.097 30.203 30.300 -0.000 0.000 1.179 30 R HN 0.105 nan 8.270 nan 0.000 0.606 31 L N 0.623 121.845 121.223 -0.001 0.000 2.464 31 L HA -0.028 4.312 4.340 -0.000 0.000 0.264 31 L C 0.023 176.890 176.870 -0.005 0.000 1.199 31 L CA 0.637 55.475 54.840 -0.002 0.000 0.818 31 L CB 0.260 42.321 42.059 0.003 0.000 1.102 31 L HN 0.682 nan 8.230 nan 0.000 0.473 32 Q N 1.062 120.858 119.800 -0.007 0.000 2.461 32 Q HA -0.280 4.060 4.340 -0.000 0.000 0.273 32 Q C -0.389 175.606 176.000 -0.009 0.000 1.163 32 Q CA 1.109 56.908 55.803 -0.007 0.000 0.929 32 Q CB -1.841 26.895 28.738 -0.004 0.000 1.334 32 Q HN 0.817 nan 8.270 nan 0.000 0.499 33 Q N 0.509 120.302 119.800 -0.011 0.000 2.235 33 Q HA 0.227 4.567 4.340 -0.000 0.000 0.250 33 Q C -0.225 175.767 176.000 -0.013 0.000 0.909 33 Q CA -0.326 55.470 55.803 -0.011 0.000 0.910 33 Q CB 0.918 29.649 28.738 -0.012 0.000 1.223 33 Q HN 0.029 nan 8.270 nan 0.000 0.432 34 E N 2.462 122.655 120.200 -0.011 0.000 2.283 34 E HA 0.422 4.772 4.350 -0.000 0.000 0.271 34 E C -0.786 175.807 176.600 -0.013 0.000 1.031 34 E CA -0.518 55.875 56.400 -0.012 0.000 0.868 34 E CB 1.556 31.250 29.700 -0.010 0.000 1.094 34 E HN 0.452 nan 8.360 nan 0.000 0.401 35 R N 0.674 121.166 120.500 -0.014 0.000 3.119 35 R HA 0.166 4.506 4.340 -0.000 0.000 0.294 35 R C -2.190 174.101 176.300 -0.014 0.000 1.267 35 R CA -0.118 55.974 56.100 -0.014 0.000 1.078 35 R CB 0.041 30.331 30.300 -0.017 0.000 1.320 35 R HN 0.263 nan 8.270 nan 0.000 0.380 36 V N 6.168 126.076 119.914 -0.011 0.000 2.368 36 V HA 0.449 4.569 4.120 -0.000 0.000 0.266 36 V C 0.283 176.371 176.094 -0.010 0.000 1.045 36 V CA -0.252 62.041 62.300 -0.011 0.000 0.899 36 V CB 0.875 32.692 31.823 -0.009 0.000 1.006 36 V HN 0.617 nan 8.190 nan 0.000 0.470 37 L N 3.095 124.311 121.223 -0.012 0.000 2.279 37 L HA 0.619 4.959 4.340 -0.000 0.000 0.262 37 L C 0.264 177.128 176.870 -0.010 0.000 1.019 37 L CA -1.031 53.803 54.840 -0.011 0.000 0.823 37 L CB 2.451 44.503 42.059 -0.013 0.000 1.358 37 L HN 0.485 nan 8.230 nan 0.000 0.432 38 E N -0.051 120.144 120.200 -0.009 0.000 2.435 38 E HA -0.035 4.315 4.350 -0.000 0.000 0.254 38 E C -0.388 176.207 176.600 -0.008 0.000 1.289 38 E CA 0.200 56.595 56.400 -0.008 0.000 0.983 38 E CB 0.325 30.021 29.700 -0.006 0.000 1.010 38 E HN 0.362 nan 8.360 nan 0.000 0.509 39 D N -0.116 120.280 120.400 -0.007 0.000 2.525 39 D HA 0.030 4.670 4.640 -0.000 0.000 0.229 39 D C -0.595 175.701 176.300 -0.007 0.000 1.202 39 D CA -0.095 53.900 54.000 -0.008 0.000 0.828 39 D CB -0.381 40.415 40.800 -0.007 0.000 1.008 39 D HN 0.419 nan 8.370 nan 0.000 0.493 40 T N -2.211 112.339 114.554 -0.006 0.000 2.906 40 T HA 0.064 4.414 4.350 -0.000 0.000 0.320 40 T C -1.465 173.232 174.700 -0.006 0.000 1.088 40 T CA -0.935 61.162 62.100 -0.005 0.000 1.120 40 T CB 1.251 70.116 68.868 -0.005 0.000 1.000 40 T HN -0.169 nan 8.240 nan 0.000 0.550 41 P HA -0.092 nan 4.420 nan 0.000 0.215 41 P C 1.688 178.985 177.300 -0.004 0.000 1.157 41 P CA 1.820 64.918 63.100 -0.004 0.000 0.874 41 P CB -0.322 31.377 31.700 -0.003 0.000 0.790 42 A N -0.328 122.489 122.820 -0.004 0.000 1.855 42 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 42 A C 2.109 179.689 177.584 -0.007 0.000 1.191 42 A CA 1.500 53.534 52.037 -0.005 0.000 0.613 42 A CB -1.609 17.388 19.000 -0.004 0.000 0.829 42 A HN 0.017 nan 8.150 nan 0.000 0.442 43 I N 0.156 120.721 120.570 -0.008 0.000 2.315 43 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 43 I C 2.496 178.605 176.117 -0.013 0.000 1.125 43 I CA 1.420 62.713 61.300 -0.011 0.000 1.392 43 I CB -1.363 36.630 38.000 -0.011 0.000 1.065 43 I HN 0.372 nan 8.210 nan 0.000 0.424 44 R N 0.463 120.956 120.500 -0.011 0.000 2.070 44 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 44 R C 2.475 178.768 176.300 -0.012 0.000 1.138 44 R CA 1.542 57.635 56.100 -0.011 0.000 0.936 44 R CB -0.956 29.339 30.300 -0.008 0.000 0.839 44 R HN 0.431 nan 8.270 nan 0.000 0.429 45 G N 0.554 109.349 108.800 -0.008 0.000 2.469 45 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 45 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 45 G C 1.146 176.040 174.900 -0.010 0.000 1.136 45 G CA 1.203 46.299 45.100 -0.006 0.000 0.759 45 G HN 0.388 nan 8.290 nan 0.000 0.562 46 N N -0.585 118.106 118.700 -0.014 0.000 2.171 46 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 46 N C 2.217 177.705 175.510 -0.036 0.000 1.021 46 N CA 0.813 53.850 53.050 -0.021 0.000 0.854 46 N CB 0.032 38.507 38.487 -0.020 0.000 0.994 46 N HN 0.161 nan 8.380 nan 0.000 0.426 47 V N 1.152 121.044 119.914 -0.037 0.000 2.759 47 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 47 V C 2.081 178.143 176.094 -0.053 0.000 1.080 47 V CA 1.421 63.690 62.300 -0.051 0.000 1.101 47 V CB -0.501 31.298 31.823 -0.040 0.000 0.698 47 V HN 0.383 nan 8.190 nan 0.000 0.477 48 E N 0.395 120.575 120.200 -0.032 0.000 2.046 48 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 48 E C 2.000 178.593 176.600 -0.013 0.000 0.982 48 E CA 0.836 57.225 56.400 -0.018 0.000 0.800 48 E CB 0.043 29.740 29.700 -0.005 0.000 0.756 48 E HN 0.341 nan 8.360 nan 0.000 0.449 49 K N 0.452 120.845 120.400 -0.013 0.000 2.515 49 K HA -0.050 4.270 4.320 -0.000 0.000 0.196 49 K C 1.551 178.129 176.600 -0.036 0.000 1.038 49 K CA 0.886 57.180 56.287 0.012 0.000 0.967 49 K CB 0.486 32.994 32.500 0.014 0.000 0.780 49 K HN 0.303 nan 8.250 nan 0.000 0.483 50 V N -4.142 115.677 119.914 -0.159 0.000 3.159 50 V HA 0.409 4.529 4.120 -0.000 0.000 0.333 50 V C 1.548 177.369 176.094 -0.455 0.000 1.424 50 V CA 0.328 62.379 62.300 -0.415 0.000 1.125 50 V CB 0.228 31.878 31.823 -0.289 0.000 1.075 50 V HN -0.025 nan 8.190 nan 0.000 0.482 51 A N 1.761 124.442 122.820 -0.231 0.000 1.986 51 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 51 A C 1.907 179.415 177.584 -0.127 0.000 1.171 51 A CA 2.417 54.379 52.037 -0.125 0.000 0.640 51 A CB -0.959 18.027 19.000 -0.023 0.000 0.811 51 A HN 1.071 nan 8.150 nan 0.000 0.451 52 H N -1.825 117.197 119.070 -0.079 0.000 2.559 52 H HA 0.295 4.851 4.556 -0.000 0.000 0.273 52 H C 1.278 176.537 175.328 -0.115 0.000 1.000 52 H CA 1.018 57.017 56.048 -0.082 0.000 1.195 52 H CB -0.301 29.414 29.762 -0.078 0.000 1.368 52 H HN 0.418 nan 8.280 nan 0.000 0.592 53 L N 0.543 121.515 121.223 -0.417 0.000 2.575 53 L HA 0.244 4.584 4.340 -0.000 0.000 0.228 53 L C 0.081 176.851 176.870 -0.167 0.000 1.075 53 L CA -0.225 54.435 54.840 -0.299 0.000 0.867 53 L CB 0.762 42.566 42.059 -0.426 0.000 1.097 53 L HN 0.304 nan 8.230 nan 0.000 0.485 54 V N -3.549 116.273 119.914 -0.153 0.000 3.007 54 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 54 V C -0.782 175.273 176.094 -0.065 0.000 1.120 54 V CA -0.987 61.257 62.300 -0.094 0.000 0.980 54 V CB 2.427 34.192 31.823 -0.096 0.000 1.033 54 V HN -0.047 nan 8.190 nan 0.000 0.429 55 R N 1.945 122.419 120.500 -0.043 0.000 2.215 55 R HA 0.638 4.978 4.340 -0.000 0.000 0.336 55 R C -0.667 175.616 176.300 -0.027 0.000 0.996 55 R CA -0.544 55.538 56.100 -0.029 0.000 0.847 55 R CB 1.273 31.561 30.300 -0.019 0.000 1.127 55 R HN 0.756 nan 8.270 nan 0.000 0.465 56 V N 3.241 123.139 119.914 -0.026 0.000 2.881 56 V HA 0.229 4.349 4.120 -0.000 0.000 0.303 56 V C 0.600 176.684 176.094 -0.016 0.000 1.070 56 V CA -0.214 62.073 62.300 -0.023 0.000 1.074 56 V CB 1.227 33.036 31.823 -0.022 0.000 1.012 56 V HN 0.530 nan 8.190 nan 0.000 0.482 57 E N 1.690 121.881 120.200 -0.014 0.000 2.314 57 E HA 0.418 4.768 4.350 -0.000 0.000 0.272 57 E C -1.462 175.132 176.600 -0.010 0.000 0.884 57 E CA -0.642 55.751 56.400 -0.011 0.000 0.753 57 E CB 2.431 32.125 29.700 -0.010 0.000 1.213 57 E HN 0.346 nan 8.360 nan 0.000 0.432 58 V N 2.838 122.747 119.914 -0.008 0.000 2.320 58 V HA 0.259 4.379 4.120 -0.000 0.000 0.265 58 V C 0.373 176.463 176.094 -0.006 0.000 1.048 58 V CA -0.459 61.837 62.300 -0.007 0.000 0.865 58 V CB 0.746 32.566 31.823 -0.006 0.000 1.043 58 V HN 0.372 nan 8.190 nan 0.000 0.474 59 V N 0.000 119.910 119.914 -0.006 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.297 62.300 -0.006 0.000 0.000 59 V CB 0.000 31.819 31.823 -0.006 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000