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 2v49_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 -0.385 176.911 177.300 -0.007 0.000 1.694 2 P CA 0.211 63.307 63.100 -0.006 0.000 1.163 2 P CB -0.132 31.565 31.700 -0.006 0.000 1.934 3 R N 1.232 121.728 120.500 -0.007 0.000 2.950 3 R HA 0.185 4.525 4.340 -0.000 0.000 0.277 3 R C 0.347 176.642 176.300 -0.009 0.000 0.984 3 R CA 0.192 56.287 56.100 -0.008 0.000 1.163 3 R CB 0.042 30.338 30.300 -0.007 0.000 1.094 3 R HN 0.418 nan 8.270 nan 0.000 0.482 4 L N 0.670 121.887 121.223 -0.010 0.000 2.516 4 L HA 0.307 4.647 4.340 -0.000 0.000 0.267 4 L C -1.095 175.767 176.870 -0.013 0.000 0.957 4 L CA -0.508 54.325 54.840 -0.012 0.000 0.860 4 L CB 1.623 43.673 42.059 -0.014 0.000 1.265 4 L HN 0.484 nan 8.230 nan 0.000 0.403 5 K N 4.776 125.168 120.400 -0.013 0.000 2.240 5 K HA 0.659 4.979 4.320 -0.000 0.000 0.271 5 K C -1.290 175.300 176.600 -0.016 0.000 1.018 5 K CA -0.586 55.693 56.287 -0.013 0.000 0.874 5 K CB 1.335 33.829 32.500 -0.011 0.000 1.098 5 K HN 0.405 nan 8.250 nan 0.000 0.458 6 V N 1.066 120.968 119.914 -0.019 0.000 2.588 6 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 6 V C -0.969 175.112 176.094 -0.022 0.000 1.042 6 V CA -1.006 61.280 62.300 -0.024 0.000 0.877 6 V CB 1.480 33.284 31.823 -0.032 0.000 0.996 6 V HN 0.773 nan 8.190 nan 0.000 0.425 7 K N 4.342 124.730 120.400 -0.021 0.000 2.307 7 K HA 0.557 4.877 4.320 -0.000 0.000 0.263 7 K C -0.708 175.880 176.600 -0.020 0.000 0.973 7 K CA -0.826 55.450 56.287 -0.017 0.000 0.846 7 K CB 1.823 34.316 32.500 -0.012 0.000 1.100 7 K HN 0.934 nan 8.250 nan 0.000 0.438 8 L N 5.982 127.193 121.223 -0.019 0.000 2.513 8 L HA -0.025 4.315 4.340 -0.000 0.000 0.272 8 L C 0.941 177.804 176.870 -0.011 0.000 1.187 8 L CA 0.028 54.856 54.840 -0.020 0.000 0.895 8 L CB 0.815 42.865 42.059 -0.015 0.000 1.147 8 L HN 0.751 nan 8.230 nan 0.000 0.483 9 V N 1.277 121.184 119.914 -0.011 0.000 3.090 9 V HA 0.262 4.382 4.120 -0.000 0.000 0.237 9 V C 0.550 176.654 176.094 0.017 0.000 1.209 9 V CA -0.090 62.211 62.300 0.002 0.000 1.209 9 V CB 0.093 31.916 31.823 0.000 0.000 0.971 9 V HN 0.701 nan 8.190 nan 0.000 0.477 10 K N 1.622 122.035 120.400 0.021 0.000 2.274 10 K HA 0.540 4.860 4.320 -0.000 0.000 0.262 10 K C -0.022 176.621 176.600 0.072 0.000 0.961 10 K CA -0.189 56.132 56.287 0.056 0.000 0.833 10 K CB 1.861 34.410 32.500 0.081 0.000 1.102 10 K HN 0.395 nan 8.250 nan 0.000 0.436 11 S N 3.378 119.135 115.700 0.096 0.000 2.576 11 S HA 0.117 4.587 4.470 -0.000 0.000 0.272 11 S C -1.440 173.284 174.600 0.207 0.000 1.352 11 S CA -1.064 57.202 58.200 0.111 0.000 1.021 11 S CB 0.568 63.821 63.200 0.089 0.000 0.887 11 S HN 0.650 nan 8.310 nan 0.000 0.542 12 P HA 0.181 nan 4.420 nan 0.000 0.252 12 P C 0.100 177.569 177.300 0.282 0.000 1.218 12 P CA -0.059 63.245 63.100 0.340 0.000 0.807 12 P CB -0.090 31.716 31.700 0.177 0.000 1.072 13 I N 1.579 122.228 120.570 0.132 0.000 3.352 13 I HA -0.010 4.160 4.170 -0.000 0.000 0.289 13 I C 1.630 177.725 176.117 -0.038 0.000 1.203 13 I CA 1.731 63.058 61.300 0.046 0.000 1.454 13 I CB -1.842 36.173 38.000 0.025 0.000 1.519 13 I HN 0.268 nan 8.210 nan 0.000 0.628 14 G N 5.472 114.232 108.800 -0.067 0.000 2.901 14 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.194 14 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.194 14 G C 0.010 174.754 174.900 -0.260 0.000 1.020 14 G CA -0.653 44.321 45.100 -0.211 0.000 0.787 14 G HN 0.418 nan 8.290 nan 0.000 0.477 15 Y N 1.946 122.262 120.300 0.025 0.000 2.300 15 Y HA 0.506 5.056 4.550 -0.000 0.000 0.328 15 Y C -1.690 174.227 175.900 0.028 0.000 1.270 15 Y CA -1.798 56.322 58.100 0.034 0.000 1.352 15 Y CB 0.311 38.812 38.460 0.068 0.000 1.286 15 Y HN -0.027 nan 8.280 nan 0.000 0.536 16 P HA -0.081 nan 4.420 nan 0.000 0.266 16 P C 0.222 177.578 177.300 0.093 0.000 1.186 16 P CA -0.031 63.134 63.100 0.108 0.000 0.767 16 P CB 0.721 32.481 31.700 0.100 0.000 0.820 17 K N 3.110 123.546 120.400 0.059 0.000 1.990 17 K HA -0.241 4.079 4.320 -0.000 0.000 0.225 17 K C 1.546 178.172 176.600 0.044 0.000 1.053 17 K CA 2.365 58.679 56.287 0.046 0.000 0.982 17 K CB -1.520 30.998 32.500 0.031 0.000 0.734 17 K HN 0.679 nan 8.250 nan 0.000 0.448 18 D N 1.165 121.588 120.400 0.038 0.000 2.347 18 D HA -0.298 4.342 4.640 -0.000 0.000 0.189 18 D C 1.791 178.108 176.300 0.028 0.000 1.020 18 D CA 1.916 55.933 54.000 0.029 0.000 0.875 18 D CB -0.715 40.103 40.800 0.030 0.000 0.928 18 D HN 0.449 nan 8.370 nan 0.000 0.454 19 Q N 0.735 120.563 119.800 0.046 0.000 1.993 19 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 19 Q C 2.410 178.424 176.000 0.023 0.000 0.984 19 Q CA 1.406 57.228 55.803 0.031 0.000 0.837 19 Q CB -0.193 28.586 28.738 0.068 0.000 0.902 19 Q HN 0.423 nan 8.270 nan 0.000 0.423 20 K N 0.320 120.752 120.400 0.053 0.000 2.362 20 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 20 K C 1.870 178.482 176.600 0.020 0.000 1.045 20 K CA 0.989 57.302 56.287 0.044 0.000 0.936 20 K CB -0.122 32.412 32.500 0.057 0.000 0.747 20 K HN 0.175 nan 8.250 nan 0.000 0.467 21 A N 1.502 124.332 122.820 0.016 0.000 1.861 21 A HA 0.071 4.391 4.320 -0.000 0.000 0.212 21 A C 2.431 180.012 177.584 -0.005 0.000 1.199 21 A CA 1.129 53.170 52.037 0.007 0.000 0.613 21 A CB -0.667 18.338 19.000 0.009 0.000 0.846 21 A HN 0.253 nan 8.150 nan 0.000 0.446 22 A N -0.196 122.617 122.820 -0.012 0.000 1.971 22 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 22 A C 1.940 179.507 177.584 -0.028 0.000 1.182 22 A CA 2.004 54.027 52.037 -0.024 0.000 0.649 22 A CB -0.703 18.273 19.000 -0.040 0.000 0.818 22 A HN 0.433 nan 8.150 nan 0.000 0.458 23 L N -0.688 120.518 121.223 -0.028 0.000 2.191 23 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 23 L C 2.324 179.184 176.870 -0.016 0.000 1.103 23 L CA 2.220 57.044 54.840 -0.027 0.000 0.769 23 L CB -0.495 41.550 42.059 -0.022 0.000 0.908 23 L HN 0.525 nan 8.230 nan 0.000 0.438 24 K N -0.235 120.159 120.400 -0.010 0.000 2.137 24 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 24 K C 2.211 178.806 176.600 -0.008 0.000 1.052 24 K CA 0.889 57.173 56.287 -0.006 0.000 0.961 24 K CB -0.058 32.442 32.500 -0.001 0.000 0.741 24 K HN 0.168 nan 8.250 nan 0.000 0.452 25 A N 1.602 124.416 122.820 -0.010 0.000 1.892 25 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 25 A C 1.034 178.610 177.584 -0.013 0.000 1.188 25 A CA 1.438 53.469 52.037 -0.011 0.000 0.631 25 A CB -0.735 18.257 19.000 -0.014 0.000 0.822 25 A HN 0.376 nan 8.150 nan 0.000 0.447 26 L N -1.599 119.614 121.223 -0.017 0.000 2.371 26 L HA 0.616 4.956 4.340 -0.000 0.000 0.262 26 L C 0.663 177.523 176.870 -0.016 0.000 1.054 26 L CA -0.608 54.222 54.840 -0.017 0.000 0.924 26 L CB 0.108 42.153 42.059 -0.024 0.000 1.295 26 L HN 0.207 nan 8.230 nan 0.000 0.441 27 G N 3.777 112.570 108.800 -0.011 0.000 2.930 27 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.322 27 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.322 27 G C -0.121 174.773 174.900 -0.011 0.000 0.250 27 G CA 0.234 45.328 45.100 -0.009 0.000 1.215 27 G HN 0.672 nan 8.290 nan 0.000 0.231 28 L N 2.919 124.137 121.223 -0.009 0.000 2.448 28 L HA 0.273 4.613 4.340 -0.000 0.000 0.257 28 L C 1.226 178.094 176.870 -0.004 0.000 1.504 28 L CA -0.694 54.140 54.840 -0.010 0.000 0.852 28 L CB 0.493 42.542 42.059 -0.017 0.000 1.051 28 L HN 0.552 nan 8.230 nan 0.000 0.518 29 R N 0.041 120.540 120.500 -0.002 0.000 0.943 29 R HA 0.352 4.692 4.340 -0.000 0.000 0.056 29 R C 0.341 176.644 176.300 0.004 0.000 0.484 29 R CA -0.654 55.448 56.100 0.002 0.000 2.133 29 R CB 0.116 30.418 30.300 0.002 0.000 0.539 29 R HN 0.265 nan 8.270 nan 0.000 0.790 30 R N 1.652 122.155 120.500 0.005 0.000 2.505 30 R HA -0.155 4.185 4.340 -0.000 0.000 0.274 30 R C 0.683 176.986 176.300 0.005 0.000 0.955 30 R CA 0.297 56.401 56.100 0.006 0.000 1.109 30 R CB -0.252 30.052 30.300 0.005 0.000 0.890 30 R HN 0.350 nan 8.270 nan 0.000 0.415 31 L N 2.250 123.478 121.223 0.008 0.000 2.342 31 L HA -0.225 4.115 4.340 -0.000 0.000 0.258 31 L C 0.820 177.693 176.870 0.004 0.000 1.284 31 L CA 0.568 55.413 54.840 0.008 0.000 0.811 31 L CB 0.093 42.159 42.059 0.012 0.000 1.070 31 L HN 0.693 nan 8.230 nan 0.000 0.625 32 Q N 0.591 120.393 119.800 0.003 0.000 2.406 32 Q HA -0.259 4.081 4.340 -0.000 0.000 0.339 32 Q C -0.583 175.416 176.000 -0.002 0.000 1.337 32 Q CA 1.058 56.861 55.803 0.001 0.000 0.985 32 Q CB -1.278 27.461 28.738 0.003 0.000 1.216 32 Q HN 0.526 nan 8.270 nan 0.000 0.415 33 Q N 0.410 120.207 119.800 -0.004 0.000 2.312 33 Q HA 0.374 4.714 4.340 -0.000 0.000 0.263 33 Q C -0.725 175.270 176.000 -0.009 0.000 0.995 33 Q CA -0.574 55.226 55.803 -0.006 0.000 0.853 33 Q CB 1.095 29.830 28.738 -0.006 0.000 1.300 33 Q HN 0.089 nan 8.270 nan 0.000 0.448 34 E N 2.159 122.354 120.200 -0.008 0.000 2.248 34 E HA 0.540 4.890 4.350 -0.000 0.000 0.272 34 E C -1.050 175.544 176.600 -0.010 0.000 1.008 34 E CA -0.521 55.874 56.400 -0.009 0.000 0.856 34 E CB 1.498 31.194 29.700 -0.007 0.000 1.120 34 E HN 0.374 nan 8.360 nan 0.000 0.397 35 R N 1.186 121.679 120.500 -0.011 0.000 2.745 35 R HA 0.219 4.559 4.340 -0.000 0.000 0.290 35 R C -1.434 174.859 176.300 -0.012 0.000 1.260 35 R CA -0.466 55.627 56.100 -0.011 0.000 1.045 35 R CB 0.855 31.147 30.300 -0.013 0.000 1.257 35 R HN 0.498 nan 8.270 nan 0.000 0.400 36 V N 3.191 123.099 119.914 -0.010 0.000 2.479 36 V HA 0.471 4.591 4.120 -0.000 0.000 0.281 36 V C -0.361 175.727 176.094 -0.010 0.000 1.031 36 V CA -0.061 62.233 62.300 -0.009 0.000 1.038 36 V CB 0.583 32.401 31.823 -0.008 0.000 0.981 36 V HN 0.562 nan 8.190 nan 0.000 0.478 37 L N 3.123 124.339 121.223 -0.011 0.000 2.482 37 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 37 L C -0.437 176.427 176.870 -0.011 0.000 0.967 37 L CA -0.890 53.943 54.840 -0.011 0.000 0.851 37 L CB 1.937 43.987 42.059 -0.013 0.000 1.242 37 L HN 0.526 nan 8.230 nan 0.000 0.404 38 E N 1.778 121.973 120.200 -0.009 0.000 2.752 38 E HA -0.066 4.284 4.350 -0.000 0.000 0.241 38 E C -0.375 176.219 176.600 -0.009 0.000 1.016 38 E CA 0.376 56.771 56.400 -0.008 0.000 0.952 38 E CB 0.002 29.697 29.700 -0.007 0.000 0.921 38 E HN 0.325 nan 8.360 nan 0.000 0.515 39 D N 2.022 122.417 120.400 -0.009 0.000 2.487 39 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 39 D C -0.523 175.771 176.300 -0.009 0.000 1.154 39 D CA 0.823 54.817 54.000 -0.010 0.000 0.876 39 D CB 0.474 41.268 40.800 -0.010 0.000 1.161 39 D HN 0.276 nan 8.370 nan 0.000 0.478 40 T N 2.313 116.861 114.554 -0.010 0.000 3.128 40 T HA 0.279 4.629 4.350 -0.000 0.000 0.363 40 T C -2.329 172.366 174.700 -0.010 0.000 1.610 40 T CA -1.294 60.801 62.100 -0.009 0.000 1.126 40 T CB 1.349 70.212 68.868 -0.008 0.000 1.416 40 T HN 0.046 nan 8.240 nan 0.000 0.480 41 P HA -0.255 nan 4.420 nan 0.000 0.225 41 P C 1.420 178.714 177.300 -0.010 0.000 1.154 41 P CA 2.667 65.762 63.100 -0.009 0.000 0.933 41 P CB 0.024 31.720 31.700 -0.007 0.000 0.790 42 A N -1.184 121.630 122.820 -0.009 0.000 1.877 42 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 42 A C 2.120 179.696 177.584 -0.013 0.000 1.186 42 A CA 1.754 53.785 52.037 -0.010 0.000 0.620 42 A CB -1.425 17.570 19.000 -0.008 0.000 0.822 42 A HN 0.064 nan 8.150 nan 0.000 0.443 43 I N -0.331 120.231 120.570 -0.013 0.000 2.439 43 I HA -0.121 4.049 4.170 -0.000 0.000 0.251 43 I C 2.515 178.620 176.117 -0.020 0.000 1.139 43 I CA 1.124 62.414 61.300 -0.016 0.000 1.438 43 I CB -1.324 36.667 38.000 -0.015 0.000 1.085 43 I HN 0.343 nan 8.210 nan 0.000 0.427 44 R N 0.714 121.203 120.500 -0.018 0.000 2.070 44 R HA -0.084 4.256 4.340 -0.000 0.000 0.233 44 R C 2.452 178.738 176.300 -0.024 0.000 1.137 44 R CA 1.452 57.540 56.100 -0.021 0.000 0.945 44 R CB -1.062 29.228 30.300 -0.016 0.000 0.845 44 R HN 0.390 nan 8.270 nan 0.000 0.430 45 G N 0.949 109.737 108.800 -0.020 0.000 2.550 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 1.113 45 G CA 1.703 46.791 45.100 -0.020 0.000 0.748 45 G HN 0.331 nan 8.290 nan 0.000 0.585 46 N N -0.495 118.187 118.700 -0.031 0.000 2.251 46 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 46 N C 2.279 177.752 175.510 -0.060 0.000 1.019 46 N CA 0.959 53.985 53.050 -0.040 0.000 0.862 46 N CB -0.055 38.411 38.487 -0.035 0.000 0.992 46 N HN 0.198 nan 8.380 nan 0.000 0.429 47 V N 1.513 121.394 119.914 -0.056 0.000 2.287 47 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 47 V C 2.058 178.100 176.094 -0.086 0.000 1.053 47 V CA 1.516 63.773 62.300 -0.072 0.000 1.027 47 V CB -0.541 31.249 31.823 -0.055 0.000 0.646 47 V HN 0.308 nan 8.190 nan 0.000 0.447 48 E N 0.287 120.450 120.200 -0.061 0.000 2.130 48 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 48 E C 2.178 178.736 176.600 -0.071 0.000 0.998 48 E CA 1.701 58.069 56.400 -0.054 0.000 0.806 48 E CB -0.153 29.529 29.700 -0.031 0.000 0.738 48 E HN 0.628 nan 8.360 nan 0.000 0.459 49 K N 0.561 120.915 120.400 -0.078 0.000 1.980 49 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 49 K C 2.287 178.766 176.600 -0.202 0.000 1.043 49 K CA 1.420 57.657 56.287 -0.084 0.000 0.938 49 K CB -0.073 32.394 32.500 -0.055 0.000 0.724 49 K HN 0.079 nan 8.250 nan 0.000 0.438 50 V N -0.757 119.012 119.914 -0.241 0.000 2.688 50 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 50 V C 1.797 177.499 176.094 -0.655 0.000 1.084 50 V CA 1.286 63.338 62.300 -0.414 0.000 1.103 50 V CB -1.451 30.219 31.823 -0.256 0.000 0.688 50 V HN 0.470 nan 8.190 nan 0.000 0.480 51 A N 2.276 124.855 122.820 -0.401 0.000 2.545 51 A HA -0.480 3.840 4.320 -0.000 0.000 0.266 51 A C 1.985 179.366 177.584 -0.338 0.000 2.597 51 A CA 3.859 55.722 52.037 -0.289 0.000 1.029 51 A CB -2.201 16.709 19.000 -0.150 0.000 0.447 51 A HN 1.294 nan 8.150 nan 0.000 0.406 52 H N -0.199 118.820 119.070 -0.085 0.000 2.536 52 H HA -0.025 4.531 4.556 -0.000 0.000 0.295 52 H C 1.213 176.480 175.328 -0.103 0.000 1.103 52 H CA 1.729 57.727 56.048 -0.083 0.000 1.194 52 H CB -0.713 28.998 29.762 -0.086 0.000 1.348 52 H HN 0.456 nan 8.280 nan 0.000 0.563 53 L N -0.201 120.845 121.223 -0.296 0.000 2.590 53 L HA 0.289 4.629 4.340 -0.000 0.000 0.227 53 L C -0.019 176.788 176.870 -0.105 0.000 1.099 53 L CA -0.200 54.542 54.840 -0.163 0.000 0.872 53 L CB 0.639 42.539 42.059 -0.265 0.000 1.088 53 L HN 0.120 nan 8.230 nan 0.000 0.479 54 V N -0.514 119.330 119.914 -0.116 0.000 3.040 54 V HA 0.389 4.509 4.120 -0.000 0.000 0.312 54 V C -0.665 175.397 176.094 -0.053 0.000 1.115 54 V CA -0.836 61.421 62.300 -0.072 0.000 0.998 54 V CB 2.953 34.728 31.823 -0.079 0.000 1.042 54 V HN 0.075 nan 8.190 nan 0.000 0.433 55 R N 1.181 121.661 120.500 -0.034 0.000 2.310 55 R HA 0.662 5.002 4.340 -0.000 0.000 0.324 55 R C -0.323 175.963 176.300 -0.024 0.000 0.955 55 R CA -0.279 55.806 56.100 -0.024 0.000 0.830 55 R CB 1.350 31.642 30.300 -0.014 0.000 1.154 55 R HN 0.600 nan 8.270 nan 0.000 0.458 56 V N 2.716 122.614 119.914 -0.025 0.000 4.875 56 V HA 0.280 4.400 4.120 -0.000 0.000 0.260 56 V C 0.394 176.478 176.094 -0.016 0.000 1.090 56 V CA 0.043 62.329 62.300 -0.023 0.000 0.710 56 V CB -0.134 31.674 31.823 -0.024 0.000 1.136 56 V HN 0.962 nan 8.190 nan 0.000 0.336 57 E N -2.300 117.891 120.200 -0.014 0.000 6.042 57 E HA 0.042 4.392 4.350 -0.000 0.000 0.553 57 E C -2.127 174.467 176.600 -0.011 0.000 1.237 57 E CA -0.263 56.130 56.400 -0.011 0.000 3.047 57 E CB -0.067 29.628 29.700 -0.010 0.000 0.781 57 E HN 0.323 nan 8.360 nan 0.000 0.262 58 V N 1.892 121.800 119.914 -0.009 0.000 2.823 58 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 58 V C -0.034 176.055 176.094 -0.007 0.000 1.072 58 V CA -0.537 61.758 62.300 -0.008 0.000 0.937 58 V CB 1.733 33.551 31.823 -0.008 0.000 1.013 58 V HN 0.579 nan 8.190 nan 0.000 0.430 59 V N 0.928 120.838 119.914 -0.007 0.000 3.130 59 V HA 1.049 5.169 4.120 -0.000 0.000 0.308 59 V C -0.144 175.947 176.094 -0.006 0.000 1.413 59 V CA 0.230 62.526 62.300 -0.006 0.000 1.053 59 V CB 1.986 33.805 31.823 -0.006 0.000 1.075 59 V HN 1.288 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