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 3kni_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 0.243 nan 4.420 nan 0.000 0.313 2 P C -0.951 176.345 177.300 -0.007 0.000 1.332 2 P CA -0.024 63.072 63.100 -0.006 0.000 0.777 2 P CB 0.646 32.342 31.700 -0.007 0.000 1.599 3 R N -1.151 119.345 120.500 -0.007 0.000 2.628 3 R HA 0.608 4.948 4.340 -0.000 0.000 0.288 3 R C -0.881 175.413 176.300 -0.010 0.000 0.980 3 R CA -0.685 55.410 56.100 -0.008 0.000 0.891 3 R CB 1.078 31.374 30.300 -0.007 0.000 1.188 3 R HN 0.331 nan 8.270 nan 0.000 0.450 4 L N 2.991 124.207 121.223 -0.011 0.000 2.325 4 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 4 L C -0.358 176.503 176.870 -0.014 0.000 1.023 4 L CA -0.640 54.192 54.840 -0.013 0.000 0.811 4 L CB 1.775 43.825 42.059 -0.016 0.000 1.249 4 L HN 0.466 nan 8.230 nan 0.000 0.431 5 K N 3.680 124.070 120.400 -0.016 0.000 2.572 5 K HA 0.395 4.715 4.320 -0.000 0.000 0.244 5 K C -1.295 175.293 176.600 -0.020 0.000 0.965 5 K CA -0.398 55.879 56.287 -0.016 0.000 0.943 5 K CB 1.652 34.144 32.500 -0.013 0.000 1.154 5 K HN 0.427 nan 8.250 nan 0.000 0.447 6 V N 1.235 121.135 119.914 -0.023 0.000 2.435 6 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 6 V C -0.923 175.154 176.094 -0.029 0.000 1.030 6 V CA -0.713 61.569 62.300 -0.030 0.000 0.881 6 V CB 1.494 33.296 31.823 -0.036 0.000 0.983 6 V HN 0.685 nan 8.190 nan 0.000 0.445 7 K N 5.588 125.970 120.400 -0.031 0.000 2.413 7 K HA 0.454 4.774 4.320 -0.000 0.000 0.257 7 K C -0.932 175.647 176.600 -0.034 0.000 0.946 7 K CA -0.851 55.419 56.287 -0.027 0.000 0.823 7 K CB 1.887 34.374 32.500 -0.021 0.000 1.109 7 K HN 0.944 nan 8.250 nan 0.000 0.427 8 L N 7.492 128.694 121.223 -0.035 0.000 2.515 8 L HA 0.056 4.396 4.340 -0.000 0.000 0.281 8 L C 0.686 177.536 176.870 -0.033 0.000 1.131 8 L CA 0.196 55.011 54.840 -0.042 0.000 0.905 8 L CB 0.684 42.721 42.059 -0.037 0.000 1.246 8 L HN 0.745 nan 8.230 nan 0.000 0.463 9 V N 2.178 122.071 119.914 -0.036 0.000 3.565 9 V HA 0.229 4.349 4.120 -0.000 0.000 0.260 9 V C 0.713 176.797 176.094 -0.017 0.000 1.231 9 V CA 0.084 62.370 62.300 -0.022 0.000 1.100 9 V CB -0.128 31.684 31.823 -0.017 0.000 0.807 9 V HN 0.753 nan 8.190 nan 0.000 0.454 10 K N 0.928 121.310 120.400 -0.030 0.000 2.316 10 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 10 K C -0.196 176.388 176.600 -0.027 0.000 0.934 10 K CA -0.328 55.947 56.287 -0.019 0.000 0.802 10 K CB 2.080 34.567 32.500 -0.022 0.000 1.171 10 K HN 0.195 nan 8.250 nan 0.000 0.426 11 S N 3.654 119.363 115.700 0.013 0.000 2.537 11 S HA 0.128 4.598 4.470 -0.000 0.000 0.286 11 S C -1.779 172.848 174.600 0.046 0.000 1.299 11 S CA -1.144 57.074 58.200 0.030 0.000 1.067 11 S CB 0.639 63.872 63.200 0.055 0.000 0.864 11 S HN 0.523 nan 8.310 nan 0.000 0.494 12 P HA 0.009 nan 4.420 nan 0.000 0.218 12 P C 0.005 177.424 177.300 0.198 0.000 1.149 12 P CA 0.562 63.698 63.100 0.060 0.000 0.817 12 P CB -0.095 31.625 31.700 0.032 0.000 0.785 13 I N -0.330 120.330 120.570 0.150 0.000 2.996 13 I HA -0.085 4.085 4.170 -0.000 0.000 0.311 13 I C 1.761 177.975 176.117 0.162 0.000 1.219 13 I CA 1.770 63.149 61.300 0.131 0.000 1.452 13 I CB -0.659 37.391 38.000 0.083 0.000 1.319 13 I HN 0.222 nan 8.210 nan 0.000 0.564 14 G N 3.354 112.202 108.800 0.080 0.000 2.184 14 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 14 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 14 G C 0.014 174.851 174.900 -0.105 0.000 0.975 14 G CA -0.216 44.876 45.100 -0.014 0.000 0.642 14 G HN 0.528 nan 8.290 nan 0.000 0.536 15 Y N 0.620 120.926 120.300 0.009 0.000 2.458 15 Y HA 0.556 5.106 4.550 -0.000 0.000 0.322 15 Y C -1.733 174.178 175.900 0.018 0.000 1.259 15 Y CA -2.166 55.942 58.100 0.014 0.000 1.302 15 Y CB 1.019 39.503 38.460 0.041 0.000 1.314 15 Y HN -0.058 nan 8.280 nan 0.000 0.509 16 P HA 0.027 nan 4.420 nan 0.000 0.266 16 P C 0.020 177.380 177.300 0.099 0.000 1.195 16 P CA -0.128 63.035 63.100 0.105 0.000 0.768 16 P CB 0.844 32.606 31.700 0.102 0.000 0.838 17 K N 2.911 123.348 120.400 0.062 0.000 1.990 17 K HA -0.237 4.083 4.320 -0.000 0.000 0.225 17 K C 1.446 178.075 176.600 0.049 0.000 1.053 17 K CA 2.562 58.878 56.287 0.049 0.000 0.982 17 K CB -1.296 31.223 32.500 0.033 0.000 0.734 17 K HN 0.636 nan 8.250 nan 0.000 0.448 18 D N 0.243 120.670 120.400 0.044 0.000 2.170 18 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 18 D C 1.727 178.052 176.300 0.043 0.000 1.004 18 D CA 1.652 55.675 54.000 0.037 0.000 0.860 18 D CB -0.510 40.311 40.800 0.036 0.000 0.931 18 D HN 0.392 nan 8.370 nan 0.000 0.448 19 Q N 0.105 119.946 119.800 0.068 0.000 2.124 19 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 19 Q C 2.141 178.168 176.000 0.045 0.000 0.977 19 Q CA 1.149 56.994 55.803 0.071 0.000 0.850 19 Q CB -0.141 28.684 28.738 0.146 0.000 0.901 19 Q HN 0.396 nan 8.270 nan 0.000 0.429 20 K N 0.459 120.893 120.400 0.057 0.000 2.057 20 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 20 K C 2.155 178.767 176.600 0.019 0.000 1.050 20 K CA 1.007 57.318 56.287 0.039 0.000 0.935 20 K CB -0.170 32.359 32.500 0.049 0.000 0.715 20 K HN 0.124 nan 8.250 nan 0.000 0.439 21 A N 1.690 124.523 122.820 0.021 0.000 1.948 21 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 21 A C 2.342 179.927 177.584 0.003 0.000 1.177 21 A CA 1.980 54.025 52.037 0.012 0.000 0.636 21 A CB -0.725 18.283 19.000 0.014 0.000 0.815 21 A HN 0.363 nan 8.150 nan 0.000 0.449 22 A N 0.052 122.872 122.820 0.000 0.000 1.849 22 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 22 A C 1.936 179.509 177.584 -0.018 0.000 1.202 22 A CA 1.926 53.956 52.037 -0.012 0.000 0.629 22 A CB -0.888 18.099 19.000 -0.021 0.000 0.834 22 A HN 0.544 nan 8.150 nan 0.000 0.447 23 L N -0.352 120.857 121.223 -0.023 0.000 2.263 23 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 23 L C 2.245 179.105 176.870 -0.017 0.000 1.111 23 L CA 2.166 56.990 54.840 -0.026 0.000 0.773 23 L CB -0.749 41.293 42.059 -0.029 0.000 0.906 23 L HN 0.404 nan 8.230 nan 0.000 0.439 24 K N 0.257 120.651 120.400 -0.009 0.000 1.991 24 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 24 K C 2.212 178.807 176.600 -0.008 0.000 1.045 24 K CA 1.303 57.586 56.287 -0.006 0.000 0.937 24 K CB -0.506 31.993 32.500 -0.001 0.000 0.720 24 K HN 0.160 nan 8.250 nan 0.000 0.438 25 A N 1.152 123.967 122.820 -0.008 0.000 1.859 25 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 25 A C 2.233 179.810 177.584 -0.012 0.000 1.198 25 A CA 2.044 54.076 52.037 -0.008 0.000 0.629 25 A CB -1.120 17.875 19.000 -0.008 0.000 0.830 25 A HN 0.353 nan 8.150 nan 0.000 0.446 26 L N -1.551 119.662 121.223 -0.016 0.000 2.081 26 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 26 L C 1.872 178.732 176.870 -0.017 0.000 1.080 26 L CA 1.176 56.004 54.840 -0.020 0.000 0.754 26 L CB -0.762 41.280 42.059 -0.028 0.000 0.893 26 L HN 0.772 nan 8.230 nan 0.000 0.433 27 G N -0.134 108.657 108.800 -0.014 0.000 2.140 27 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.211 27 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.211 27 G C 0.030 174.922 174.900 -0.013 0.000 1.013 27 G CA -0.408 44.685 45.100 -0.012 0.000 0.705 27 G HN 0.200 nan 8.290 nan 0.000 0.508 28 L N 0.599 121.812 121.223 -0.017 0.000 2.295 28 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 28 L C 1.881 178.744 176.870 -0.013 0.000 1.079 28 L CA -0.774 54.055 54.840 -0.018 0.000 0.830 28 L CB 0.542 42.585 42.059 -0.027 0.000 1.200 28 L HN 0.208 nan 8.230 nan 0.000 0.438 29 R N 2.426 122.921 120.500 -0.010 0.000 2.054 29 R HA 0.065 4.405 4.340 -0.000 0.000 0.223 29 R C -0.004 176.293 176.300 -0.005 0.000 1.176 29 R CA 0.755 56.852 56.100 -0.006 0.000 0.934 29 R CB 0.032 30.329 30.300 -0.004 0.000 0.828 29 R HN 0.506 nan 8.270 nan 0.000 0.441 30 R N 0.507 121.004 120.500 -0.005 0.000 2.854 30 R HA 0.381 4.721 4.340 -0.000 0.000 0.271 30 R C -0.580 175.716 176.300 -0.006 0.000 0.996 30 R CA -0.756 55.342 56.100 -0.004 0.000 0.961 30 R CB 0.497 30.797 30.300 -0.001 0.000 1.182 30 R HN -0.028 nan 8.270 nan 0.000 0.479 31 L N 3.084 124.304 121.223 -0.005 0.000 2.573 31 L HA -0.179 4.161 4.340 -0.000 0.000 0.290 31 L C 0.266 177.132 176.870 -0.007 0.000 1.247 31 L CA 0.753 55.589 54.840 -0.007 0.000 0.876 31 L CB 0.090 42.147 42.059 -0.002 0.000 1.123 31 L HN 0.732 nan 8.230 nan 0.000 0.505 32 Q N -0.675 119.119 119.800 -0.010 0.000 3.367 32 Q HA -0.260 4.080 4.340 -0.000 0.000 0.180 32 Q C 0.470 176.464 176.000 -0.010 0.000 1.072 32 Q CA 1.613 57.411 55.803 -0.009 0.000 1.061 32 Q CB -0.980 27.755 28.738 -0.005 0.000 0.903 32 Q HN 0.847 nan 8.270 nan 0.000 1.058 33 Q N 2.056 121.850 119.800 -0.011 0.000 2.308 33 Q HA 0.029 4.369 4.340 -0.000 0.000 0.313 33 Q C -0.665 175.326 176.000 -0.014 0.000 1.075 33 Q CA 0.958 56.754 55.803 -0.011 0.000 0.995 33 Q CB 0.381 29.112 28.738 -0.011 0.000 1.107 33 Q HN 0.163 nan 8.270 nan 0.000 0.380 34 E N 4.071 124.263 120.200 -0.012 0.000 2.151 34 E HA 0.374 4.724 4.350 -0.000 0.000 0.275 34 E C -0.823 175.769 176.600 -0.013 0.000 0.936 34 E CA -0.513 55.878 56.400 -0.013 0.000 0.777 34 E CB 1.585 31.278 29.700 -0.011 0.000 1.108 34 E HN 0.453 nan 8.360 nan 0.000 0.401 35 R N 1.490 121.981 120.500 -0.015 0.000 2.888 35 R HA 0.607 4.947 4.340 -0.000 0.000 0.266 35 R C -1.350 174.942 176.300 -0.015 0.000 1.020 35 R CA -0.845 55.247 56.100 -0.014 0.000 0.963 35 R CB 1.754 32.045 30.300 -0.016 0.000 1.197 35 R HN 0.357 nan 8.270 nan 0.000 0.481 36 V N 0.803 120.709 119.914 -0.013 0.000 2.577 36 V HA 0.624 4.744 4.120 -0.000 0.000 0.303 36 V C -0.806 175.281 176.094 -0.012 0.000 1.042 36 V CA -0.860 61.432 62.300 -0.012 0.000 0.872 36 V CB 1.480 33.296 31.823 -0.010 0.000 0.998 36 V HN 0.593 nan 8.190 nan 0.000 0.423 37 L N 1.544 122.760 121.223 -0.013 0.000 2.183 37 L HA 0.764 5.104 4.340 -0.000 0.000 0.253 37 L C -0.308 176.555 176.870 -0.010 0.000 1.048 37 L CA -0.923 53.910 54.840 -0.012 0.000 0.890 37 L CB 1.470 43.521 42.059 -0.014 0.000 1.476 37 L HN 0.606 nan 8.230 nan 0.000 0.455 38 E N 1.017 121.211 120.200 -0.010 0.000 2.152 38 E HA 0.052 4.402 4.350 -0.000 0.000 0.285 38 E C -0.888 175.706 176.600 -0.009 0.000 1.043 38 E CA -0.173 56.222 56.400 -0.008 0.000 0.839 38 E CB 0.408 30.104 29.700 -0.007 0.000 1.069 38 E HN 0.322 nan 8.360 nan 0.000 0.399 39 D N 3.845 124.240 120.400 -0.009 0.000 2.389 39 D HA -0.005 4.635 4.640 -0.000 0.000 0.263 39 D C -0.715 175.580 176.300 -0.009 0.000 1.255 39 D CA 0.598 54.593 54.000 -0.010 0.000 0.914 39 D CB 0.183 40.977 40.800 -0.009 0.000 1.116 39 D HN 0.499 nan 8.370 nan 0.000 0.502 40 T N 0.909 115.457 114.554 -0.009 0.000 2.821 40 T HA 0.379 4.729 4.350 -0.000 0.000 0.306 40 T C -2.280 172.415 174.700 -0.008 0.000 1.313 40 T CA -1.362 60.733 62.100 -0.008 0.000 1.012 40 T CB 1.806 70.670 68.868 -0.007 0.000 1.298 40 T HN -0.052 nan 8.240 nan 0.000 0.502 41 P HA -0.188 nan 4.420 nan 0.000 0.207 41 P C 1.831 179.126 177.300 -0.008 0.000 1.115 41 P CA 2.570 65.666 63.100 -0.006 0.000 0.956 41 P CB -0.482 31.215 31.700 -0.005 0.000 0.774 42 A N -0.702 122.114 122.820 -0.007 0.000 1.903 42 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 42 A C 2.249 179.827 177.584 -0.010 0.000 1.191 42 A CA 2.164 54.196 52.037 -0.007 0.000 0.638 42 A CB -1.738 17.258 19.000 -0.006 0.000 0.823 42 A HN 0.099 nan 8.150 nan 0.000 0.451 43 I N -0.679 119.884 120.570 -0.011 0.000 2.142 43 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 43 I C 2.612 178.718 176.117 -0.019 0.000 1.078 43 I CA 1.712 63.003 61.300 -0.015 0.000 1.343 43 I CB -1.326 36.666 38.000 -0.014 0.000 1.046 43 I HN 0.383 nan 8.210 nan 0.000 0.405 44 R N 0.507 120.997 120.500 -0.017 0.000 2.117 44 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 44 R C 2.326 178.613 176.300 -0.021 0.000 1.143 44 R CA 1.343 57.431 56.100 -0.019 0.000 0.968 44 R CB -0.746 29.545 30.300 -0.015 0.000 0.863 44 R HN 0.513 nan 8.270 nan 0.000 0.444 45 G N 1.370 110.160 108.800 -0.016 0.000 2.739 45 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.216 45 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.216 45 G C 0.980 175.868 174.900 -0.021 0.000 1.298 45 G CA 1.532 46.623 45.100 -0.015 0.000 0.804 45 G HN 0.312 nan 8.290 nan 0.000 0.623 46 N N 0.238 118.925 118.700 -0.023 0.000 2.036 46 N HA -0.137 4.603 4.740 -0.000 0.000 0.195 46 N C 2.258 177.737 175.510 -0.050 0.000 1.037 46 N CA 1.689 54.720 53.050 -0.031 0.000 0.855 46 N CB -0.713 37.758 38.487 -0.027 0.000 1.033 46 N HN 0.203 nan 8.380 nan 0.000 0.423 47 V N 1.705 121.590 119.914 -0.049 0.000 2.233 47 V HA -0.303 3.817 4.120 -0.000 0.000 0.252 47 V C 2.188 178.234 176.094 -0.080 0.000 1.063 47 V CA 1.920 64.181 62.300 -0.065 0.000 1.032 47 V CB -0.657 31.137 31.823 -0.049 0.000 0.645 47 V HN 0.369 nan 8.190 nan 0.000 0.446 48 E N 0.137 120.303 120.200 -0.057 0.000 2.114 48 E HA -0.310 4.040 4.350 -0.000 0.000 0.199 48 E C 2.175 178.729 176.600 -0.076 0.000 1.008 48 E CA 1.771 58.139 56.400 -0.055 0.000 0.810 48 E CB -0.426 29.256 29.700 -0.029 0.000 0.739 48 E HN 0.653 nan 8.360 nan 0.000 0.456 49 K N 1.159 121.517 120.400 -0.069 0.000 2.360 49 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 49 K C 1.451 177.947 176.600 -0.172 0.000 1.046 49 K CA 1.083 57.331 56.287 -0.065 0.000 0.945 49 K CB 0.253 32.739 32.500 -0.024 0.000 0.750 49 K HN 0.117 nan 8.250 nan 0.000 0.464 50 V N -3.395 116.350 119.914 -0.282 0.000 2.988 50 V HA 0.418 4.538 4.120 -0.000 0.000 0.356 50 V C 1.251 177.003 176.094 -0.570 0.000 1.380 50 V CA 0.094 62.075 62.300 -0.531 0.000 1.184 50 V CB 0.057 31.707 31.823 -0.287 0.000 1.204 50 V HN 0.130 nan 8.190 nan 0.000 0.530 51 A N 2.204 124.763 122.820 -0.434 0.000 1.896 51 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 51 A C 1.976 179.419 177.584 -0.236 0.000 1.206 51 A CA 2.857 54.750 52.037 -0.240 0.000 0.647 51 A CB -1.145 17.784 19.000 -0.119 0.000 0.828 51 A HN 1.099 nan 8.150 nan 0.000 0.455 52 H N -1.286 117.752 119.070 -0.055 0.000 2.568 52 H HA 0.253 4.809 4.556 -0.000 0.000 0.281 52 H C 0.861 176.119 175.328 -0.118 0.000 1.028 52 H CA 1.174 57.184 56.048 -0.064 0.000 1.199 52 H CB -0.537 29.202 29.762 -0.039 0.000 1.352 52 H HN 0.417 nan 8.280 nan 0.000 0.605 53 L N 0.163 121.266 121.223 -0.200 0.000 3.122 53 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 53 L C -0.731 176.069 176.870 -0.117 0.000 1.222 53 L CA -0.386 54.372 54.840 -0.138 0.000 1.028 53 L CB 1.068 42.999 42.059 -0.212 0.000 1.386 53 L HN 0.056 nan 8.230 nan 0.000 0.578 54 V N -0.033 119.817 119.914 -0.106 0.000 2.924 54 V HA 0.311 4.431 4.120 -0.000 0.000 0.300 54 V C -0.567 175.494 176.094 -0.054 0.000 1.227 54 V CA -0.658 61.595 62.300 -0.078 0.000 0.954 54 V CB 3.212 34.980 31.823 -0.092 0.000 1.055 54 V HN 0.154 nan 8.190 nan 0.000 0.429 55 R N 2.319 122.797 120.500 -0.037 0.000 2.234 55 R HA 0.692 5.032 4.340 -0.000 0.000 0.324 55 R C -0.968 175.315 176.300 -0.029 0.000 1.054 55 R CA -0.258 55.826 56.100 -0.027 0.000 0.912 55 R CB 1.534 31.823 30.300 -0.018 0.000 1.030 55 R HN 0.543 nan 8.270 nan 0.000 0.455 56 V N 2.919 122.816 119.914 -0.028 0.000 2.547 56 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 56 V C 0.005 176.087 176.094 -0.019 0.000 1.040 56 V CA -0.632 61.652 62.300 -0.027 0.000 0.913 56 V CB 1.707 33.511 31.823 -0.031 0.000 0.992 56 V HN 0.777 nan 8.190 nan 0.000 0.449 57 E N 1.778 121.967 120.200 -0.018 0.000 2.429 57 E HA 0.722 5.072 4.350 -0.000 0.000 0.276 57 E C -1.932 174.660 176.600 -0.013 0.000 0.953 57 E CA -0.629 55.762 56.400 -0.014 0.000 0.787 57 E CB 2.690 32.383 29.700 -0.012 0.000 1.307 57 E HN 0.450 nan 8.360 nan 0.000 0.458 58 V N 1.771 121.679 119.914 -0.010 0.000 2.581 58 V HA 0.589 4.709 4.120 -0.000 0.000 0.303 58 V C -0.148 175.941 176.094 -0.008 0.000 1.041 58 V CA -0.600 61.694 62.300 -0.009 0.000 0.907 58 V CB 1.361 33.179 31.823 -0.008 0.000 0.994 58 V HN 0.504 nan 8.190 nan 0.000 0.442 59 V N 1.925 121.834 119.914 -0.008 0.000 3.156 59 V HA 1.085 5.205 4.120 -0.000 0.000 0.311 59 V C 0.086 176.176 176.094 -0.006 0.000 1.208 59 V CA 0.252 62.548 62.300 -0.007 0.000 1.063 59 V CB 2.076 33.895 31.823 -0.007 0.000 1.098 59 V HN 1.238 nan 8.190 nan 0.000 0.452 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