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 1vs6_1_Y DATA FIRST_RESID 1 DATA SEQUENCE AKTIKITQTR SAIGRLPKHK ATLLGLGLRR IGHTVEREDT PAIRGMINAV DATA SEQUENCE SFMVKVEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 K N -0.164 120.237 120.400 0.001 0.000 4.418 2 K HA -0.132 4.188 4.320 0.000 0.000 0.285 2 K C 0.144 176.743 176.600 -0.001 0.000 0.874 2 K CA 1.039 57.327 56.287 0.001 0.000 0.844 2 K CB -1.289 31.214 32.500 0.006 0.000 1.691 2 K HN 1.011 nan 8.250 nan 0.000 0.433 3 T N -0.118 114.432 114.554 -0.006 0.000 3.351 3 T HA 0.057 4.407 4.350 0.000 0.000 0.267 3 T C -0.023 174.668 174.700 -0.015 0.000 0.841 3 T CA -0.147 61.947 62.100 -0.010 0.000 0.827 3 T CB 0.148 69.011 68.868 -0.008 0.000 1.230 3 T HN 0.445 nan 8.240 nan 0.000 0.696 4 I N 3.801 124.364 120.570 -0.012 0.000 2.587 4 I HA 0.260 4.430 4.170 0.000 0.000 0.284 4 I C -0.807 175.300 176.117 -0.017 0.000 1.134 4 I CA 0.560 61.852 61.300 -0.013 0.000 1.410 4 I CB -0.084 37.911 38.000 -0.008 0.000 1.392 4 I HN 0.367 nan 8.210 nan 0.000 0.545 5 K N 7.648 128.034 120.400 -0.023 0.000 5.946 5 K HA -0.090 4.230 4.320 0.000 0.000 0.541 5 K C -0.916 175.663 176.600 -0.035 0.000 1.298 5 K CA 0.326 56.596 56.287 -0.028 0.000 1.487 5 K CB -1.083 31.406 32.500 -0.018 0.000 1.783 5 K HN 0.611 nan 8.250 nan 0.000 0.380 6 I N -0.732 119.806 120.570 -0.052 0.000 2.533 6 I HA 0.516 4.686 4.170 0.000 0.000 0.290 6 I C 0.084 176.149 176.117 -0.087 0.000 1.056 6 I CA -0.516 60.749 61.300 -0.059 0.000 1.057 6 I CB 1.756 39.725 38.000 -0.053 0.000 1.240 6 I HN 0.359 nan 8.210 nan 0.000 0.423 7 T N 3.220 117.730 114.554 -0.073 0.000 2.794 7 T HA 0.310 4.660 4.350 0.000 0.000 0.280 7 T C 0.085 174.745 174.700 -0.068 0.000 0.987 7 T CA -0.438 61.614 62.100 -0.079 0.000 0.993 7 T CB 1.649 70.491 68.868 -0.043 0.000 0.939 7 T HN 0.762 nan 8.240 nan 0.000 0.449 8 Q N 2.181 121.939 119.800 -0.071 0.000 2.354 8 Q HA -0.031 4.309 4.340 0.000 0.000 0.310 8 Q C 1.193 177.174 176.000 -0.032 0.000 1.104 8 Q CA 0.601 56.380 55.803 -0.039 0.000 0.968 8 Q CB 0.878 29.613 28.738 -0.005 0.000 1.251 8 Q HN 1.027 nan 8.270 nan 0.000 0.411 9 T N 2.626 117.158 114.554 -0.037 0.000 2.700 9 T HA -0.104 4.246 4.350 0.000 0.000 0.226 9 T C 0.092 174.771 174.700 -0.035 0.000 1.209 9 T CA 1.099 63.166 62.100 -0.054 0.000 1.755 9 T CB 0.179 69.004 68.868 -0.072 0.000 1.080 9 T HN 0.679 nan 8.240 nan 0.000 0.380 10 R N -0.002 120.483 120.500 -0.026 0.000 3.090 10 R HA 0.422 4.762 4.340 0.000 0.000 0.264 10 R C -1.894 174.405 176.300 -0.001 0.000 1.380 10 R CA 0.257 56.350 56.100 -0.012 0.000 0.952 10 R CB 0.432 30.720 30.300 -0.021 0.000 1.428 10 R HN 0.509 nan 8.270 nan 0.000 0.371 11 S N 2.145 117.855 115.700 0.016 0.000 2.586 11 S HA 0.674 5.144 4.470 0.000 0.000 0.296 11 S C -0.498 174.132 174.600 0.050 0.000 1.120 11 S CA -0.007 58.211 58.200 0.031 0.000 0.927 11 S CB 1.128 64.349 63.200 0.034 0.000 1.114 11 S HN 0.674 nan 8.310 nan 0.000 0.453 12 A N 4.505 127.353 122.820 0.047 0.000 2.933 12 A HA 0.623 4.943 4.320 0.000 0.000 0.186 12 A C 0.189 177.835 177.584 0.103 0.000 2.018 12 A CA -0.149 51.916 52.037 0.048 0.000 0.978 12 A CB -0.226 18.793 19.000 0.031 0.000 1.847 12 A HN 0.756 nan 8.150 nan 0.000 0.825 13 I N 0.055 120.685 120.570 0.099 0.000 2.325 13 I HA 0.453 4.623 4.170 0.000 0.000 0.291 13 I C 1.030 177.234 176.117 0.143 0.000 1.019 13 I CA 0.998 62.416 61.300 0.198 0.000 1.302 13 I CB -0.012 38.069 38.000 0.136 0.000 1.401 13 I HN 0.749 nan 8.210 nan 0.000 0.485 14 G N 6.792 115.665 108.800 0.122 0.000 3.163 14 G HA2 0.021 3.981 3.960 0.000 0.000 0.152 14 G HA3 0.021 3.981 3.960 0.000 0.000 0.152 14 G C 0.718 175.583 174.900 -0.058 0.000 1.379 14 G CA -0.379 44.737 45.100 0.027 0.000 0.789 14 G HN 0.380 nan 8.290 nan 0.000 0.960 15 R N 0.034 120.423 120.500 -0.184 0.000 3.141 15 R HA 0.552 4.892 4.340 0.000 0.000 0.244 15 R C 0.858 176.996 176.300 -0.270 0.000 1.161 15 R CA 0.126 56.059 56.100 -0.279 0.000 1.091 15 R CB -0.438 29.585 30.300 -0.461 0.000 0.957 15 R HN 0.210 nan 8.270 nan 0.000 0.512 16 L N -1.650 119.430 121.223 -0.239 0.000 2.769 16 L HA 0.230 4.570 4.340 0.000 0.000 0.175 16 L C -1.079 175.721 176.870 -0.116 0.000 1.099 16 L CA 0.083 54.841 54.840 -0.138 0.000 0.876 16 L CB -1.294 40.721 42.059 -0.072 0.000 1.498 16 L HN 0.505 nan 8.230 nan 0.000 0.499 17 P HA 0.180 nan 4.420 nan 0.000 0.279 17 P C 0.890 178.169 177.300 -0.034 0.000 1.237 17 P CA 0.453 63.528 63.100 -0.043 0.000 0.888 17 P CB 0.706 32.391 31.700 -0.025 0.000 1.324 18 K N -0.294 120.060 120.400 -0.077 0.000 2.360 18 K HA -0.107 4.213 4.320 0.000 0.000 0.201 18 K C 1.882 178.504 176.600 0.038 0.000 1.046 18 K CA 0.933 57.198 56.287 -0.036 0.000 0.945 18 K CB -0.493 31.973 32.500 -0.056 0.000 0.750 18 K HN 0.419 nan 8.250 nan 0.000 0.464 19 H N 0.666 119.740 119.070 0.006 0.000 2.321 19 H HA -0.089 4.467 4.556 0.000 0.000 0.300 19 H C 1.640 176.972 175.328 0.007 0.000 1.087 19 H CA 1.191 57.243 56.048 0.007 0.000 1.319 19 H CB 0.205 29.971 29.762 0.007 0.000 1.379 19 H HN 0.089 nan 8.280 nan 0.000 0.501 20 K N 0.327 120.811 120.400 0.140 0.000 2.283 20 K HA -0.012 4.308 4.320 0.000 0.000 0.202 20 K C 2.073 178.705 176.600 0.054 0.000 1.048 20 K CA 0.728 57.060 56.287 0.075 0.000 0.948 20 K CB 0.245 32.778 32.500 0.053 0.000 0.742 20 K HN 0.230 nan 8.250 nan 0.000 0.458 21 A N 1.023 123.875 122.820 0.054 0.000 2.169 21 A HA -0.027 4.293 4.320 0.000 0.000 0.212 21 A C 1.739 179.345 177.584 0.036 0.000 1.153 21 A CA 1.395 53.453 52.037 0.035 0.000 0.756 21 A CB -0.257 18.757 19.000 0.024 0.000 0.813 21 A HN 0.434 nan 8.150 nan 0.000 0.471 22 T N -3.948 110.639 114.554 0.056 0.000 2.977 22 T HA 0.227 4.577 4.350 0.000 0.000 0.152 22 T C 1.570 176.295 174.700 0.042 0.000 0.867 22 T CA 0.361 62.488 62.100 0.046 0.000 0.917 22 T CB -0.703 68.201 68.868 0.060 0.000 2.051 22 T HN 0.001 nan 8.240 nan 0.000 0.350 23 L N 1.519 122.773 121.223 0.052 0.000 2.010 23 L HA -0.116 4.224 4.340 0.000 0.000 0.219 23 L C 2.837 179.717 176.870 0.017 0.000 1.077 23 L CA 1.844 56.699 54.840 0.025 0.000 0.773 23 L CB -1.125 40.918 42.059 -0.028 0.000 0.892 23 L HN 0.374 nan 8.230 nan 0.000 0.436 24 L N -1.209 120.025 121.223 0.019 0.000 2.240 24 L HA 0.023 4.363 4.340 0.000 0.000 0.211 24 L C 2.412 179.296 176.870 0.023 0.000 1.106 24 L CA 0.853 55.703 54.840 0.017 0.000 0.793 24 L CB -0.876 41.197 42.059 0.024 0.000 0.927 24 L HN 0.298 nan 8.230 nan 0.000 0.446 25 G N 0.179 108.996 108.800 0.028 0.000 2.726 25 G HA2 0.012 3.972 3.960 0.000 0.000 0.221 25 G HA3 0.012 3.972 3.960 0.000 0.000 0.221 25 G C 1.445 176.354 174.900 0.015 0.000 1.327 25 G CA -0.170 44.943 45.100 0.022 0.000 0.884 25 G HN 0.067 nan 8.290 nan 0.000 0.581 26 L N 0.828 122.057 121.223 0.011 0.000 2.129 26 L HA 0.067 4.407 4.340 0.000 0.000 0.212 26 L C 1.779 178.647 176.870 -0.003 0.000 1.087 26 L CA 1.159 55.998 54.840 -0.003 0.000 0.757 26 L CB -0.493 41.557 42.059 -0.015 0.000 0.896 26 L HN 0.552 nan 8.230 nan 0.000 0.434 27 G N 0.130 108.939 108.800 0.015 0.000 2.526 27 G HA2 -0.138 3.822 3.960 0.000 0.000 0.225 27 G HA3 -0.138 3.822 3.960 0.000 0.000 0.225 27 G C -0.828 174.121 174.900 0.082 0.000 1.120 27 G CA -0.661 44.467 45.100 0.046 0.000 0.904 27 G HN 0.056 nan 8.290 nan 0.000 0.498 28 L N 0.539 121.809 121.223 0.079 0.000 2.362 28 L HA 0.806 5.146 4.340 0.000 0.000 0.275 28 L C 0.405 177.423 176.870 0.247 0.000 0.998 28 L CA -0.689 54.245 54.840 0.157 0.000 0.820 28 L CB 1.856 43.900 42.059 -0.026 0.000 1.270 28 L HN 0.337 nan 8.230 nan 0.000 0.415 29 R N 3.761 124.517 120.500 0.425 0.000 2.575 29 R HA 0.777 5.117 4.340 0.000 0.000 0.293 29 R C -1.007 175.331 176.300 0.063 0.000 0.983 29 R CA -1.100 55.059 56.100 0.099 0.000 0.887 29 R CB 2.372 32.655 30.300 -0.027 0.000 1.184 29 R HN 0.587 nan 8.270 nan 0.000 0.445 30 R N 0.812 121.330 120.500 0.030 0.000 0.993 30 R HA -0.148 4.192 4.340 0.000 0.000 0.431 30 R C 0.585 176.921 176.300 0.061 0.000 1.365 30 R CA 0.393 56.506 56.100 0.022 0.000 1.251 30 R CB -0.613 29.681 30.300 -0.010 0.000 3.538 30 R HN 0.731 nan 8.270 nan 0.000 0.512 31 I N 0.074 120.666 120.570 0.037 0.000 3.194 31 I HA 0.298 4.468 4.170 0.000 0.000 0.283 31 I C 1.486 177.632 176.117 0.049 0.000 1.199 31 I CA 1.193 62.515 61.300 0.035 0.000 1.328 31 I CB -0.197 37.812 38.000 0.015 0.000 1.404 31 I HN 1.012 nan 8.210 nan 0.000 0.618 32 G N 2.884 111.705 108.800 0.034 0.000 2.412 32 G HA2 -0.363 3.597 3.960 0.000 0.000 0.252 32 G HA3 -0.363 3.597 3.960 0.000 0.000 0.252 32 G C 0.675 175.621 174.900 0.076 0.000 1.038 32 G CA 0.851 45.972 45.100 0.036 0.000 0.628 32 G HN 1.304 nan 8.290 nan 0.000 0.531 33 H N 2.017 121.079 119.070 -0.014 0.000 3.217 33 H HA 0.325 4.881 4.556 0.000 0.000 0.272 33 H C 0.442 175.764 175.328 -0.011 0.000 0.929 33 H CA 0.846 56.887 56.048 -0.012 0.000 1.425 33 H CB 0.149 29.903 29.762 -0.013 0.000 1.505 33 H HN 0.243 nan 8.280 nan 0.000 0.542 34 T N 4.328 118.870 114.554 -0.020 0.000 2.909 34 T HA 0.418 4.768 4.350 0.000 0.000 0.286 34 T C -0.694 173.856 174.700 -0.249 0.000 1.002 34 T CA -0.705 61.314 62.100 -0.135 0.000 1.074 34 T CB 0.747 69.595 68.868 -0.034 0.000 0.984 34 T HN 0.395 nan 8.240 nan 0.000 0.495 35 V N 4.989 124.769 119.914 -0.222 0.000 2.760 35 V HA 0.419 4.539 4.120 0.000 0.000 0.309 35 V C -0.423 175.621 176.094 -0.083 0.000 1.077 35 V CA -0.936 61.261 62.300 -0.171 0.000 0.910 35 V CB 2.061 33.751 31.823 -0.222 0.000 1.008 35 V HN 0.973 nan 8.190 nan 0.000 0.424 36 E N 3.790 123.964 120.200 -0.044 0.000 2.167 36 E HA 0.578 4.928 4.350 0.000 0.000 0.247 36 E C -0.267 176.321 176.600 -0.020 0.000 0.961 36 E CA -0.754 55.629 56.400 -0.027 0.000 0.797 36 E CB 1.454 31.146 29.700 -0.014 0.000 1.182 36 E HN 0.486 nan 8.360 nan 0.000 0.437 37 R N 1.432 121.918 120.500 -0.024 0.000 2.531 37 R HA 0.188 4.528 4.340 0.000 0.000 0.260 37 R C 0.400 176.693 176.300 -0.011 0.000 1.144 37 R CA -0.393 55.697 56.100 -0.016 0.000 1.171 37 R CB 0.741 31.030 30.300 -0.019 0.000 1.199 37 R HN 0.442 nan 8.270 nan 0.000 0.594 38 E N 0.387 120.582 120.200 -0.008 0.000 2.435 38 E HA -0.075 4.275 4.350 0.000 0.000 0.256 38 E C -0.159 176.438 176.600 -0.006 0.000 1.245 38 E CA 0.504 56.901 56.400 -0.005 0.000 0.989 38 E CB 0.368 30.066 29.700 -0.003 0.000 0.983 38 E HN 0.645 nan 8.360 nan 0.000 0.480 39 D N -0.437 119.961 120.400 -0.004 0.000 2.398 39 D HA -0.015 4.625 4.640 0.000 0.000 0.210 39 D C 0.717 177.015 176.300 -0.002 0.000 1.094 39 D CA -0.032 53.966 54.000 -0.004 0.000 0.839 39 D CB 0.029 40.828 40.800 -0.003 0.000 0.963 39 D HN 0.112 nan 8.370 nan 0.000 0.506 40 T N 1.718 116.271 114.554 -0.002 0.000 2.903 40 T HA 0.072 4.422 4.350 0.000 0.000 0.314 40 T C -1.489 173.210 174.700 -0.000 0.000 1.078 40 T CA -0.977 61.123 62.100 -0.001 0.000 1.114 40 T CB 1.577 70.445 68.868 -0.000 0.000 0.987 40 T HN -0.221 nan 8.240 nan 0.000 0.548 41 P HA -0.115 nan 4.420 nan 0.000 0.213 41 P C 1.489 178.790 177.300 0.001 0.000 1.170 41 P CA 1.810 64.911 63.100 0.001 0.000 0.902 41 P CB -0.232 31.469 31.700 0.001 0.000 0.789 42 A N -0.166 122.654 122.820 0.001 0.000 1.984 42 A HA -0.291 4.029 4.320 0.000 0.000 0.224 42 A C 2.084 179.669 177.584 0.001 0.000 1.256 42 A CA 2.409 54.447 52.037 0.001 0.000 0.679 42 A CB -1.801 17.199 19.000 0.001 0.000 0.829 42 A HN 0.126 nan 8.150 nan 0.000 0.483 43 I N 0.174 120.744 120.570 -0.000 0.000 2.493 43 I HA -0.216 3.954 4.170 0.000 0.000 0.254 43 I C 2.448 178.564 176.117 -0.000 0.000 1.160 43 I CA 1.779 63.078 61.300 -0.001 0.000 1.445 43 I CB -1.421 36.576 38.000 -0.004 0.000 1.086 43 I HN 0.625 nan 8.210 nan 0.000 0.433 44 R N 2.094 122.595 120.500 0.001 0.000 2.154 44 R HA -0.150 4.190 4.340 0.000 0.000 0.248 44 R C 2.189 178.492 176.300 0.004 0.000 1.155 44 R CA 1.761 57.862 56.100 0.002 0.000 0.979 44 R CB -1.945 28.357 30.300 0.004 0.000 0.869 44 R HN 0.270 nan 8.270 nan 0.000 0.452 45 G N 0.418 109.221 108.800 0.004 0.000 2.507 45 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 45 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 45 G C 1.451 176.354 174.900 0.006 0.000 1.119 45 G CA 1.316 46.419 45.100 0.005 0.000 0.751 45 G HN 0.389 nan 8.290 nan 0.000 0.574 46 M N -0.266 119.337 119.600 0.005 0.000 2.156 46 M HA 0.187 4.667 4.480 0.000 0.000 0.264 46 M C 2.446 178.750 176.300 0.006 0.000 1.067 46 M CA 0.963 56.267 55.300 0.006 0.000 1.131 46 M CB -0.141 32.462 32.600 0.004 0.000 1.368 46 M HN 0.158 nan 8.290 nan 0.000 0.416 47 I N 0.018 120.591 120.570 0.004 0.000 2.614 47 I HA -0.274 3.896 4.170 0.000 0.000 0.258 47 I C 2.241 178.366 176.117 0.013 0.000 1.189 47 I CA 0.664 61.967 61.300 0.005 0.000 1.462 47 I CB -0.739 37.262 38.000 0.002 0.000 1.092 47 I HN 0.432 nan 8.210 nan 0.000 0.442 48 N N 1.839 120.547 118.700 0.014 0.000 2.120 48 N HA -0.155 4.585 4.740 0.000 0.000 0.188 48 N C 1.819 177.341 175.510 0.021 0.000 1.024 48 N CA 1.665 54.726 53.050 0.018 0.000 0.852 48 N CB 0.077 38.573 38.487 0.014 0.000 1.003 48 N HN 0.343 nan 8.380 nan 0.000 0.424 49 A N 0.284 123.113 122.820 0.015 0.000 2.216 49 A HA 0.003 4.323 4.320 0.000 0.000 0.214 49 A C 1.465 179.059 177.584 0.016 0.000 1.160 49 A CA 1.200 53.245 52.037 0.013 0.000 0.725 49 A CB -0.124 18.880 19.000 0.007 0.000 0.784 49 A HN 0.270 nan 8.150 nan 0.000 0.472 50 V N -4.337 115.590 119.914 0.020 0.000 3.070 50 V HA 0.283 4.403 4.120 0.000 0.000 0.355 50 V C 1.100 177.213 176.094 0.031 0.000 1.400 50 V CA 0.429 62.741 62.300 0.021 0.000 1.170 50 V CB -0.873 30.955 31.823 0.009 0.000 1.169 50 V HN 0.282 nan 8.190 nan 0.000 0.554 51 S N 1.710 117.441 115.700 0.052 0.000 2.548 51 S HA -0.289 4.181 4.470 0.000 0.000 0.252 51 S C 1.467 176.137 174.600 0.116 0.000 1.076 51 S CA 2.673 60.920 58.200 0.079 0.000 1.395 51 S CB -0.578 62.678 63.200 0.094 0.000 1.230 51 S HN 0.840 nan 8.310 nan 0.000 0.418 52 F N 1.596 121.544 119.950 -0.003 0.000 2.451 52 F HA 0.106 4.633 4.527 0.000 0.000 0.299 52 F C 2.125 177.924 175.800 -0.000 0.000 1.101 52 F CA 0.938 58.937 58.000 -0.002 0.000 1.436 52 F CB -0.340 38.658 39.000 -0.002 0.000 1.074 52 F HN 0.260 nan 8.300 nan 0.000 0.553 53 M N -0.782 118.837 119.600 0.031 0.000 2.091 53 M HA -0.135 4.345 4.480 0.000 0.000 0.259 53 M C 1.432 177.670 176.300 -0.104 0.000 1.076 53 M CA 1.250 56.529 55.300 -0.036 0.000 1.111 53 M CB -1.034 31.573 32.600 0.011 0.000 1.291 53 M HN -0.102 nan 8.290 nan 0.000 0.417 54 V N 0.669 120.544 119.914 -0.065 0.000 3.641 54 V HA 0.062 4.182 4.120 0.000 0.000 0.286 54 V C -0.050 175.983 176.094 -0.102 0.000 1.027 54 V CA -0.238 62.021 62.300 -0.069 0.000 1.032 54 V CB 1.148 32.948 31.823 -0.037 0.000 1.238 54 V HN 0.367 nan 8.190 nan 0.000 0.439 55 K N 0.625 120.976 120.400 -0.082 0.000 2.378 55 K HA 0.553 4.873 4.320 0.000 0.000 0.252 55 K C -0.305 176.262 176.600 -0.054 0.000 0.931 55 K CA -0.378 55.860 56.287 -0.082 0.000 0.794 55 K CB 2.146 34.595 32.500 -0.085 0.000 1.181 55 K HN 0.355 nan 8.250 nan 0.000 0.425 56 V N 1.461 121.350 119.914 -0.042 0.000 3.368 56 V HA -0.034 4.086 4.120 0.000 0.000 0.255 56 V C 0.539 176.619 176.094 -0.023 0.000 1.466 56 V CA 0.723 63.005 62.300 -0.030 0.000 1.095 56 V CB 0.012 31.823 31.823 -0.019 0.000 0.899 56 V HN 0.923 nan 8.190 nan 0.000 0.440 57 E N 0.859 121.047 120.200 -0.020 0.000 3.361 57 E HA -0.314 4.036 4.350 0.000 0.000 0.443 57 E C 0.603 177.199 176.600 -0.006 0.000 1.573 57 E CA 2.377 58.769 56.400 -0.012 0.000 1.190 57 E CB -1.058 28.632 29.700 -0.016 0.000 1.374 57 E HN 0.680 nan 8.360 nan 0.000 0.442 58 E N 0.000 120.196 120.200 -0.007 0.000 2.725 58 E HA 0.000 4.350 4.350 0.000 0.000 0.291 58 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 58 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440