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 2x7r_1_C DATA FIRST_RESID 624 DATA SEQUENCE DDDDKMEWDR EINNYTSLIH SLIEESQNQQ EKNEQELLEL DKWASLWNWF DATA SEQUENCE NITNWLWY 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 624 D HA 0.000 nan 4.640 nan 0.000 0.175 624 D C 0.000 176.296 176.300 -0.007 0.000 2.045 624 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 624 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 625 D N 0.425 120.825 120.400 0.001 0.000 2.277 625 D HA 0.068 4.708 4.640 0.000 0.000 0.209 625 D C 0.628 176.937 176.300 0.014 0.000 0.970 625 D CA 0.633 54.636 54.000 0.005 0.000 0.874 625 D CB 0.147 40.950 40.800 0.004 0.000 0.982 625 D HN 0.215 nan 8.370 nan 0.000 0.504 626 D N -0.376 120.035 120.400 0.018 0.000 2.363 626 D HA 0.068 4.708 4.640 0.000 0.000 0.214 626 D C 0.552 176.875 176.300 0.039 0.000 1.093 626 D CA 0.139 54.156 54.000 0.027 0.000 0.837 626 D CB 0.565 41.378 40.800 0.022 0.000 0.948 626 D HN 0.030 nan 8.370 nan 0.000 0.507 627 D N -0.391 120.031 120.400 0.037 0.000 2.338 627 D HA -0.057 4.583 4.640 0.000 0.000 0.224 627 D C 1.826 178.178 176.300 0.087 0.000 0.967 627 D CA 0.453 54.485 54.000 0.054 0.000 0.896 627 D CB 0.298 41.116 40.800 0.030 0.000 1.028 627 D HN -0.141 nan 8.370 nan 0.000 0.493 628 K N 1.782 122.213 120.400 0.051 0.000 2.052 628 K HA -0.269 4.051 4.320 0.000 0.000 0.215 628 K C 1.983 178.691 176.600 0.179 0.000 1.053 628 K CA 1.900 58.233 56.287 0.076 0.000 0.934 628 K CB -0.526 31.990 32.500 0.027 0.000 0.717 628 K HN 0.337 nan 8.250 nan 0.000 0.450 629 M N -0.682 118.990 119.600 0.120 0.000 2.065 629 M HA -0.124 4.356 4.480 0.000 0.000 0.259 629 M C 2.083 178.459 176.300 0.127 0.000 1.069 629 M CA 2.384 57.751 55.300 0.112 0.000 1.110 629 M CB -0.804 31.835 32.600 0.066 0.000 1.328 629 M HN 0.097 nan 8.290 nan 0.000 0.405 630 E N 0.262 120.534 120.200 0.120 0.000 2.130 630 E HA -0.245 4.105 4.350 0.000 0.000 0.196 630 E C 1.649 178.342 176.600 0.154 0.000 0.998 630 E CA 2.282 58.748 56.400 0.110 0.000 0.806 630 E CB -0.665 29.095 29.700 0.099 0.000 0.738 630 E HN 0.731 nan 8.360 nan 0.000 0.459 631 W N 0.981 122.292 121.300 0.018 0.000 2.381 631 W HA -0.124 4.536 4.660 0.000 0.000 0.301 631 W C 1.591 178.124 176.519 0.024 0.000 1.205 631 W CA 1.835 59.194 57.345 0.023 0.000 1.285 631 W CB -0.226 29.244 29.460 0.016 0.000 1.133 631 W HN 0.060 nan 8.180 nan 0.000 0.521 632 D N -0.462 120.065 120.400 0.211 0.000 2.144 632 D HA -0.153 4.487 4.640 0.000 0.000 0.200 632 D C 2.158 178.415 176.300 -0.071 0.000 0.978 632 D CA 1.240 55.259 54.000 0.032 0.000 0.833 632 D CB -0.411 40.479 40.800 0.149 0.000 0.961 632 D HN 0.170 nan 8.370 nan 0.000 0.470 633 R N 0.594 121.081 120.500 -0.021 0.000 2.082 633 R HA -0.124 4.216 4.340 0.000 0.000 0.234 633 R C 2.144 178.390 176.300 -0.089 0.000 1.136 633 R CA 1.453 57.527 56.100 -0.044 0.000 0.935 633 R CB -0.032 30.261 30.300 -0.012 0.000 0.842 633 R HN 0.218 nan 8.270 nan 0.000 0.430 634 E N -0.033 120.121 120.200 -0.076 0.000 2.110 634 E HA -0.185 4.165 4.350 0.000 0.000 0.193 634 E C 2.024 178.573 176.600 -0.085 0.000 0.988 634 E CA 0.789 57.160 56.400 -0.049 0.000 0.804 634 E CB 0.001 29.724 29.700 0.039 0.000 0.745 634 E HN 0.257 nan 8.360 nan 0.000 0.458 635 I N 1.855 122.252 120.570 -0.287 0.000 2.118 635 I HA -0.275 3.895 4.170 0.000 0.000 0.241 635 I C 1.739 177.730 176.117 -0.210 0.000 1.070 635 I CA 1.549 62.625 61.300 -0.374 0.000 1.327 635 I CB -1.076 36.513 38.000 -0.686 0.000 1.034 635 I HN 0.091 nan 8.210 nan 0.000 0.405 636 N N 0.876 119.465 118.700 -0.185 0.000 2.396 636 N HA -0.110 4.630 4.740 0.000 0.000 0.180 636 N C 1.504 176.917 175.510 -0.162 0.000 1.028 636 N CA 0.622 53.579 53.050 -0.154 0.000 0.893 636 N CB -0.255 38.163 38.487 -0.115 0.000 0.967 636 N HN 0.324 nan 8.380 nan 0.000 0.440 637 N N -0.360 118.233 118.700 -0.178 0.000 2.171 637 N HA -0.058 4.682 4.740 0.000 0.000 0.184 637 N C 1.113 176.443 175.510 -0.300 0.000 1.021 637 N CA 0.866 53.764 53.050 -0.253 0.000 0.854 637 N CB -0.267 38.019 38.487 -0.334 0.000 0.994 637 N HN 0.317 nan 8.380 nan 0.000 0.426 638 Y N 1.116 121.335 120.300 -0.136 0.000 2.395 638 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 638 Y C 2.459 178.270 175.900 -0.149 0.000 1.123 638 Y CA 0.883 58.910 58.100 -0.121 0.000 1.227 638 Y CB -0.510 37.881 38.460 -0.115 0.000 1.012 638 Y HN 0.014 nan 8.280 nan 0.000 0.552 639 T N -1.462 113.046 114.554 -0.077 0.000 2.821 639 T HA -0.189 4.161 4.350 0.000 0.000 0.267 639 T C 2.233 176.665 174.700 -0.446 0.000 1.046 639 T CA 1.587 63.539 62.100 -0.247 0.000 1.139 639 T CB -0.383 68.317 68.868 -0.280 0.000 0.871 639 T HN 0.283 nan 8.240 nan 0.000 0.454 640 S N 0.698 116.218 115.700 -0.300 0.000 2.368 640 S HA -0.035 4.435 4.470 0.000 0.000 0.224 640 S C 1.976 176.512 174.600 -0.106 0.000 1.029 640 S CA 0.709 58.773 58.200 -0.226 0.000 0.988 640 S CB -0.402 62.709 63.200 -0.148 0.000 0.838 640 S HN 0.337 nan 8.310 nan 0.000 0.462 641 L N 1.858 123.026 121.223 -0.091 0.000 2.017 641 L HA 0.049 4.389 4.340 0.000 0.000 0.208 641 L C 2.002 178.891 176.870 0.032 0.000 1.073 641 L CA 1.810 56.633 54.840 -0.028 0.000 0.745 641 L CB -0.719 41.320 42.059 -0.032 0.000 0.894 641 L HN 0.402 nan 8.230 nan 0.000 0.432 642 I N -0.835 119.765 120.570 0.049 0.000 2.208 642 I HA -0.372 3.798 4.170 0.000 0.000 0.245 642 I C 2.426 178.649 176.117 0.176 0.000 1.097 642 I CA 1.719 63.080 61.300 0.102 0.000 1.363 642 I CB -0.725 37.345 38.000 0.117 0.000 1.051 642 I HN 0.424 nan 8.210 nan 0.000 0.413 643 H N -0.063 119.010 119.070 0.004 0.000 2.319 643 H HA -0.153 4.403 4.556 0.000 0.000 0.299 643 H C 2.628 177.954 175.328 -0.003 0.000 1.092 643 H CA 1.340 57.387 56.048 -0.002 0.000 1.302 643 H CB -0.018 29.741 29.762 -0.006 0.000 1.373 643 H HN 0.274 nan 8.280 nan 0.000 0.497 644 S N 0.736 116.512 115.700 0.126 0.000 2.359 644 S HA -0.143 4.327 4.470 0.000 0.000 0.224 644 S C 2.313 176.939 174.600 0.044 0.000 1.035 644 S CA 0.897 59.133 58.200 0.060 0.000 1.018 644 S CB -0.305 62.913 63.200 0.031 0.000 0.876 644 S HN 0.234 nan 8.310 nan 0.000 0.448 645 L N 0.741 121.993 121.223 0.048 0.000 2.079 645 L HA -0.118 4.222 4.340 0.000 0.000 0.210 645 L C 2.163 179.050 176.870 0.029 0.000 1.081 645 L CA 1.142 56.003 54.840 0.035 0.000 0.752 645 L CB -0.512 41.570 42.059 0.039 0.000 0.896 645 L HN 0.305 nan 8.230 nan 0.000 0.433 646 I N -0.536 120.054 120.570 0.034 0.000 2.315 646 I HA -0.276 3.894 4.170 0.000 0.000 0.248 646 I C 2.600 178.719 176.117 0.004 0.000 1.117 646 I CA 1.169 62.478 61.300 0.015 0.000 1.404 646 I CB -0.224 37.780 38.000 0.006 0.000 1.071 646 I HN 0.312 nan 8.210 nan 0.000 0.419 647 E N 1.303 121.508 120.200 0.008 0.000 2.051 647 E HA -0.276 4.074 4.350 0.000 0.000 0.192 647 E C 2.010 178.612 176.600 0.004 0.000 0.991 647 E CA 1.589 57.991 56.400 0.002 0.000 0.799 647 E CB 0.024 29.729 29.700 0.009 0.000 0.748 647 E HN 0.475 nan 8.360 nan 0.000 0.449 648 E N -0.055 120.150 120.200 0.008 0.000 2.118 648 E HA -0.151 4.199 4.350 0.000 0.000 0.195 648 E C 2.222 178.824 176.600 0.004 0.000 0.992 648 E CA 1.386 57.789 56.400 0.006 0.000 0.804 648 E CB 0.018 29.723 29.700 0.008 0.000 0.741 648 E HN 0.130 nan 8.360 nan 0.000 0.458 649 S N 0.687 116.390 115.700 0.005 0.000 2.383 649 S HA -0.157 4.314 4.470 0.000 0.000 0.227 649 S C 1.881 176.480 174.600 -0.001 0.000 1.026 649 S CA 0.835 59.036 58.200 0.002 0.000 0.981 649 S CB -0.093 63.109 63.200 0.004 0.000 0.818 649 S HN 0.262 nan 8.310 nan 0.000 0.472 650 Q N 0.968 120.767 119.800 -0.003 0.000 2.079 650 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 650 Q C 1.672 177.669 176.000 -0.004 0.000 0.974 650 Q CA 1.219 57.019 55.803 -0.006 0.000 0.840 650 Q CB -0.203 28.529 28.738 -0.010 0.000 0.898 650 Q HN 0.419 nan 8.270 nan 0.000 0.430 651 N N 0.244 118.943 118.700 -0.003 0.000 2.270 651 N HA -0.147 4.593 4.740 0.000 0.000 0.181 651 N C 1.550 177.059 175.510 -0.002 0.000 1.016 651 N CA 0.880 53.929 53.050 -0.002 0.000 0.870 651 N CB -0.094 38.392 38.487 -0.002 0.000 0.979 651 N HN 0.127 nan 8.380 nan 0.000 0.431 652 Q N 0.625 120.424 119.800 -0.002 0.000 2.172 652 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 652 Q C 1.897 177.896 176.000 -0.002 0.000 0.964 652 Q CA 1.309 57.111 55.803 -0.002 0.000 0.855 652 Q CB -0.109 28.628 28.738 -0.001 0.000 0.918 652 Q HN 0.271 nan 8.270 nan 0.000 0.444 653 Q N 0.335 120.134 119.800 -0.002 0.000 2.083 653 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 653 Q C 1.618 177.617 176.000 -0.001 0.000 0.969 653 Q CA 1.900 57.702 55.803 -0.002 0.000 0.838 653 Q CB 0.004 28.741 28.738 -0.002 0.000 0.900 653 Q HN 0.550 nan 8.270 nan 0.000 0.436 654 E N 0.152 120.351 120.200 -0.002 0.000 2.070 654 E HA -0.268 4.082 4.350 0.000 0.000 0.197 654 E C 1.927 178.527 176.600 0.000 0.000 1.004 654 E CA 1.429 57.828 56.400 -0.001 0.000 0.805 654 E CB -0.160 29.539 29.700 -0.001 0.000 0.744 654 E HN 0.262 nan 8.360 nan 0.000 0.451 655 K N 0.645 121.044 120.400 -0.001 0.000 2.025 655 K HA -0.135 4.185 4.320 0.000 0.000 0.207 655 K C 1.918 178.517 176.600 -0.001 0.000 1.049 655 K CA 1.293 57.579 56.287 -0.001 0.000 0.933 655 K CB 0.106 32.605 32.500 -0.003 0.000 0.714 655 K HN -0.036 nan 8.250 nan 0.000 0.438 656 N N 1.034 119.733 118.700 -0.002 0.000 2.223 656 N HA -0.133 4.607 4.740 0.000 0.000 0.185 656 N C 1.209 176.720 175.510 0.001 0.000 1.016 656 N CA 1.189 54.237 53.050 -0.002 0.000 0.863 656 N CB 0.040 38.526 38.487 -0.002 0.000 0.983 656 N HN 0.369 nan 8.380 nan 0.000 0.429 657 E N 0.343 120.544 120.200 0.002 0.000 2.158 657 E HA -0.062 4.288 4.350 0.000 0.000 0.191 657 E C 1.774 178.378 176.600 0.007 0.000 0.982 657 E CA 0.466 56.869 56.400 0.004 0.000 0.823 657 E CB 0.032 29.733 29.700 0.003 0.000 0.766 657 E HN 0.456 nan 8.360 nan 0.000 0.468 658 Q N 1.024 120.828 119.800 0.007 0.000 1.990 658 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 658 Q C 2.048 178.057 176.000 0.015 0.000 0.980 658 Q CA 1.274 57.084 55.803 0.012 0.000 0.832 658 Q CB -0.116 28.628 28.738 0.010 0.000 0.897 658 Q HN 0.292 nan 8.270 nan 0.000 0.427 659 E N 0.606 120.810 120.200 0.008 0.000 2.114 659 E HA -0.248 4.102 4.350 0.000 0.000 0.199 659 E C 1.959 178.566 176.600 0.010 0.000 1.008 659 E CA 1.226 57.628 56.400 0.004 0.000 0.810 659 E CB -0.157 29.538 29.700 -0.007 0.000 0.739 659 E HN 0.164 nan 8.360 nan 0.000 0.456 660 L N 0.575 121.804 121.223 0.011 0.000 2.068 660 L HA -0.069 4.271 4.340 0.000 0.000 0.204 660 L C 2.176 179.061 176.870 0.025 0.000 1.076 660 L CA 0.978 55.827 54.840 0.015 0.000 0.753 660 L CB -0.426 41.639 42.059 0.010 0.000 0.910 660 L HN 0.125 nan 8.230 nan 0.000 0.439 661 L N 0.207 121.444 121.223 0.023 0.000 2.021 661 L HA -0.285 4.055 4.340 0.000 0.000 0.215 661 L C 2.306 179.203 176.870 0.046 0.000 1.074 661 L CA 2.099 56.955 54.840 0.026 0.000 0.760 661 L CB -0.949 41.122 42.059 0.020 0.000 0.889 661 L HN 0.463 nan 8.230 nan 0.000 0.433 662 E N -0.995 119.240 120.200 0.059 0.000 2.268 662 E HA -0.200 4.150 4.350 0.000 0.000 0.195 662 E C 2.063 178.752 176.600 0.149 0.000 0.995 662 E CA 1.091 57.554 56.400 0.104 0.000 0.836 662 E CB -0.184 29.573 29.700 0.095 0.000 0.763 662 E HN 0.490 nan 8.360 nan 0.000 0.491 663 L N 1.136 122.416 121.223 0.096 0.000 2.162 663 L HA -0.052 4.288 4.340 0.000 0.000 0.205 663 L C 1.349 178.285 176.870 0.109 0.000 1.086 663 L CA 1.469 56.371 54.840 0.105 0.000 0.778 663 L CB 0.030 42.117 42.059 0.045 0.000 0.928 663 L HN -0.139 nan 8.230 nan 0.000 0.446 664 D N 0.229 120.671 120.400 0.070 0.000 2.158 664 D HA -0.216 4.425 4.640 0.000 0.000 0.197 664 D C 1.978 178.309 176.300 0.051 0.000 0.995 664 D CA 1.462 55.490 54.000 0.048 0.000 0.846 664 D CB -0.014 40.801 40.800 0.025 0.000 0.941 664 D HN 0.451 nan 8.370 nan 0.000 0.456 665 K N -0.584 119.859 120.400 0.072 0.000 2.005 665 K HA -0.086 4.234 4.320 0.000 0.000 0.206 665 K C 2.234 178.875 176.600 0.067 0.000 1.044 665 K CA 0.554 56.865 56.287 0.040 0.000 0.942 665 K CB -0.327 32.198 32.500 0.042 0.000 0.727 665 K HN 0.118 nan 8.250 nan 0.000 0.439 666 W N 1.603 122.922 121.300 0.031 0.000 2.304 666 W HA -0.290 4.370 4.660 -0.000 0.000 0.315 666 W C 2.533 179.103 176.519 0.084 0.000 1.233 666 W CA 2.375 59.766 57.345 0.076 0.000 1.261 666 W CB -0.522 28.964 29.460 0.043 0.000 1.150 666 W HN 0.209 nan 8.180 nan 0.000 0.494 667 A N 0.066 123.047 122.820 0.268 0.000 1.841 667 A HA -0.309 4.011 4.320 0.000 0.000 0.216 667 A C 2.090 179.734 177.584 0.101 0.000 1.199 667 A CA 3.268 55.409 52.037 0.172 0.000 0.621 667 A CB -1.665 17.404 19.000 0.115 0.000 0.835 667 A HN 0.324 nan 8.150 nan 0.000 0.445 668 S N 0.186 115.908 115.700 0.036 0.000 2.387 668 S HA -0.191 4.279 4.470 0.000 0.000 0.230 668 S C 1.872 176.397 174.600 -0.126 0.000 1.035 668 S CA 1.686 59.864 58.200 -0.036 0.000 1.014 668 S CB -0.897 62.254 63.200 -0.082 0.000 0.836 668 S HN 0.445 nan 8.310 nan 0.000 0.466 669 L N -0.962 120.155 121.223 -0.177 0.000 1.961 669 L HA -0.045 4.295 4.340 0.000 0.000 0.210 669 L C 2.751 179.202 176.870 -0.697 0.000 1.072 669 L CA 1.778 56.374 54.840 -0.407 0.000 0.749 669 L CB -0.746 41.066 42.059 -0.412 0.000 0.889 669 L HN 0.357 nan 8.230 nan 0.000 0.432 670 W N 0.502 121.446 121.300 -0.593 0.000 2.350 670 W HA -0.167 4.493 4.660 0.000 0.000 0.289 670 W C 2.204 178.555 176.519 -0.279 0.000 1.215 670 W CA 0.908 57.955 57.345 -0.496 0.000 1.236 670 W CB -0.553 28.871 29.460 -0.059 0.000 1.130 670 W HN 0.177 nan 8.180 nan 0.000 0.541 671 N N -1.708 117.028 118.700 0.060 0.000 2.626 671 N HA -0.111 4.629 4.740 0.000 0.000 0.193 671 N C 0.828 176.422 175.510 0.140 0.000 1.213 671 N CA 0.766 53.880 53.050 0.108 0.000 0.914 671 N CB -0.411 38.146 38.487 0.117 0.000 0.994 671 N HN 0.177 nan 8.380 nan 0.000 0.447 672 W N -0.857 120.263 121.300 -0.300 0.000 3.033 672 W HA 0.308 4.969 4.660 0.001 0.000 0.250 672 W C 1.508 177.949 176.519 -0.130 0.000 1.105 672 W CA -0.228 56.977 57.345 -0.233 0.000 1.655 672 W CB -0.686 28.618 29.460 -0.259 0.000 1.001 672 W HN -0.067 nan 8.180 nan 0.000 0.653 673 F N 0.778 120.734 119.950 0.009 0.000 2.154 673 F HA -0.341 4.186 4.527 0.000 0.000 0.301 673 F C 2.388 178.118 175.800 -0.118 0.000 1.087 673 F CA 1.168 59.077 58.000 -0.152 0.000 1.274 673 F CB -0.897 37.908 39.000 -0.326 0.000 1.009 673 F HN -0.029 nan 8.300 nan 0.000 0.485 674 N N 1.522 120.287 118.700 0.108 0.000 2.048 674 N HA -0.180 4.560 4.740 0.000 0.000 0.193 674 N C 1.914 177.443 175.510 0.033 0.000 1.061 674 N CA 1.460 54.579 53.050 0.115 0.000 0.849 674 N CB -0.274 38.311 38.487 0.163 0.000 1.044 674 N HN 0.019 nan 8.380 nan 0.000 0.429 675 I N 1.651 122.208 120.570 -0.022 0.000 2.236 675 I HA -0.240 3.930 4.170 0.000 0.000 0.249 675 I C 2.221 178.219 176.117 -0.199 0.000 1.102 675 I CA 1.104 62.343 61.300 -0.102 0.000 1.365 675 I CB -1.699 36.213 38.000 -0.147 0.000 1.051 675 I HN 0.242 nan 8.210 nan 0.000 0.420 676 T N 0.903 115.290 114.554 -0.278 0.000 2.542 676 T HA -0.170 4.180 4.350 0.000 0.000 0.257 676 T C 1.823 176.351 174.700 -0.287 0.000 1.111 676 T CA 1.535 63.425 62.100 -0.350 0.000 1.203 676 T CB -0.398 68.253 68.868 -0.362 0.000 0.866 676 T HN 0.243 nan 8.240 nan 0.000 0.399 677 N N -0.226 118.314 118.700 -0.268 0.000 2.111 677 N HA -0.128 4.612 4.740 0.000 0.000 0.197 677 N C -0.287 174.841 175.510 -0.638 0.000 1.011 677 N CA 1.276 54.045 53.050 -0.468 0.000 0.880 677 N CB 0.006 38.295 38.487 -0.330 0.000 1.031 677 N HN 0.447 nan 8.380 nan 0.000 0.444 678 W N -1.720 119.517 121.300 -0.104 0.000 3.265 678 W HA 0.155 4.815 4.660 0.000 0.000 0.321 678 W C -1.375 174.889 176.519 -0.425 0.000 1.062 678 W CA -0.940 56.197 57.345 -0.345 0.000 1.059 678 W CB -0.574 28.658 29.460 -0.380 0.000 1.418 678 W HN -0.138 nan 8.180 nan 0.000 0.558 679 L N 0.182 121.176 121.223 -0.382 0.000 2.502 679 L HA 0.584 4.924 4.340 0.000 0.000 0.247 679 L C -1.194 175.559 176.870 -0.195 0.000 1.180 679 L CA -0.713 54.003 54.840 -0.207 0.000 0.956 679 L CB -0.103 41.894 42.059 -0.102 0.000 1.282 679 L HN 0.156 nan 8.230 nan 0.000 0.470 680 W N 2.564 123.972 121.300 0.180 0.000 2.335 680 W HA 0.690 5.350 4.660 0.000 0.000 0.306 680 W C -0.447 176.298 176.519 0.377 0.000 1.216 680 W CA 0.098 57.591 57.345 0.247 0.000 1.237 680 W CB -0.181 29.364 29.460 0.142 0.000 1.243 680 W HN 0.355 nan 8.180 nan 0.000 0.493 681 Y N 0.000 120.424 120.300 0.207 0.000 2.660 681 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 681 Y CA 0.000 58.184 58.100 0.140 0.000 1.940 681 Y CB 0.000 38.550 38.460 0.149 0.000 1.050 681 Y HN 0.000 nan 8.280 nan 0.000 0.758