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 2a6q_1_B DATA FIRST_RESID 7 DATA SEQUENCE GPHMRTISYS EARQNLSATM MKAVEDHAPI LITRQNGEAC VLMSLEEYNS DATA SEQUENCE LEETAYLL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.932 174.900 0.054 0.000 0.946 7 G CA 0.000 45.122 45.100 0.037 0.000 0.502 8 P HA 0.446 nan 4.420 nan 0.000 0.279 8 P C -0.514 176.870 177.300 0.140 0.000 1.252 8 P CA -0.384 62.741 63.100 0.041 0.000 0.811 8 P CB 0.819 32.525 31.700 0.010 0.000 1.035 9 H N 0.589 119.665 119.070 0.009 0.000 2.871 9 H HA 0.121 4.676 4.556 -0.000 0.000 0.355 9 H C 0.928 176.261 175.328 0.008 0.000 1.092 9 H CA -0.703 55.351 56.048 0.009 0.000 1.420 9 H CB 0.558 30.327 29.762 0.012 0.000 1.400 9 H HN 0.464 nan 8.280 nan 0.000 0.604 10 M N 1.761 121.433 119.600 0.120 0.000 2.245 10 M HA 0.167 4.647 4.480 0.000 0.000 0.344 10 M C 0.213 176.552 176.300 0.065 0.000 1.170 10 M CA 0.124 55.464 55.300 0.066 0.000 1.135 10 M CB 1.009 33.628 32.600 0.032 0.000 1.574 10 M HN 0.427 nan 8.290 nan 0.000 0.452 11 R N 1.508 122.036 120.500 0.048 0.000 2.531 11 R HA 0.357 4.697 4.340 0.000 0.000 0.316 11 R C -0.720 175.597 176.300 0.029 0.000 0.955 11 R CA 0.110 56.234 56.100 0.040 0.000 1.120 11 R CB 0.848 31.170 30.300 0.037 0.000 1.361 11 R HN 0.896 nan 8.270 nan 0.000 0.534 12 T N 0.337 114.907 114.554 0.027 0.000 2.900 12 T HA 0.623 4.973 4.350 0.000 0.000 0.303 12 T C -1.023 173.689 174.700 0.020 0.000 1.142 12 T CA -0.432 61.682 62.100 0.023 0.000 1.007 12 T CB 2.469 71.350 68.868 0.022 0.000 1.156 12 T HN 0.063 nan 8.240 nan 0.000 0.490 13 I N 1.629 122.211 120.570 0.021 0.000 2.785 13 I HA 0.486 4.656 4.170 0.000 0.000 0.293 13 I C -0.502 175.631 176.117 0.027 0.000 1.446 13 I CA -0.547 60.762 61.300 0.016 0.000 1.028 13 I CB 1.989 39.993 38.000 0.008 0.000 1.349 13 I HN 0.818 nan 8.210 nan 0.000 0.438 14 S N 4.945 120.657 115.700 0.021 0.000 2.603 14 S HA 0.146 4.617 4.470 0.000 0.000 0.268 14 S C 0.817 175.448 174.600 0.051 0.000 1.317 14 S CA -0.101 58.126 58.200 0.044 0.000 1.012 14 S CB 0.973 64.190 63.200 0.029 0.000 0.926 14 S HN 0.773 nan 8.310 nan 0.000 0.539 15 Y N 2.023 122.322 120.300 -0.002 0.000 2.128 15 Y HA -0.112 4.438 4.550 -0.000 0.000 0.284 15 Y C 2.663 178.561 175.900 -0.003 0.000 1.154 15 Y CA 2.121 60.219 58.100 -0.003 0.000 1.149 15 Y CB -1.137 37.322 38.460 -0.003 0.000 0.976 15 Y HN 0.746 nan 8.280 nan 0.000 0.505 16 S N -0.232 115.211 115.700 -0.428 0.000 2.365 16 S HA -0.325 4.145 4.470 0.000 0.000 0.225 16 S C 2.131 176.542 174.600 -0.316 0.000 1.039 16 S CA 1.937 59.851 58.200 -0.477 0.000 1.033 16 S CB -0.616 62.485 63.200 -0.166 0.000 0.887 16 S HN 0.763 nan 8.310 nan 0.000 0.447 17 E N -0.153 119.941 120.200 -0.176 0.000 2.158 17 E HA 0.022 4.373 4.350 0.000 0.000 0.191 17 E C 2.112 178.642 176.600 -0.117 0.000 0.982 17 E CA 0.741 57.071 56.400 -0.116 0.000 0.823 17 E CB -0.335 29.328 29.700 -0.062 0.000 0.766 17 E HN 0.598 nan 8.360 nan 0.000 0.468 18 A N 1.349 124.097 122.820 -0.119 0.000 1.933 18 A HA -0.188 4.132 4.320 0.000 0.000 0.218 18 A C 2.075 179.599 177.584 -0.100 0.000 1.175 18 A CA 1.261 53.252 52.037 -0.076 0.000 0.628 18 A CB -0.443 18.547 19.000 -0.016 0.000 0.814 18 A HN 0.175 nan 8.150 nan 0.000 0.444 19 R N -0.685 119.694 120.500 -0.203 0.000 2.113 19 R HA -0.218 4.122 4.340 0.000 0.000 0.244 19 R C 2.132 178.374 176.300 -0.097 0.000 1.142 19 R CA 2.095 58.093 56.100 -0.170 0.000 0.953 19 R CB -0.311 29.822 30.300 -0.279 0.000 0.860 19 R HN 0.679 nan 8.270 nan 0.000 0.438 20 Q N -0.788 118.951 119.800 -0.102 0.000 2.392 20 Q HA 0.094 4.434 4.340 0.000 0.000 0.203 20 Q C 0.348 176.319 176.000 -0.049 0.000 0.917 20 Q CA 0.297 56.060 55.803 -0.067 0.000 0.939 20 Q CB 0.655 29.353 28.738 -0.068 0.000 1.063 20 Q HN 0.284 nan 8.270 nan 0.000 0.516 21 N N -0.125 118.545 118.700 -0.050 0.000 2.299 21 N HA 0.042 4.782 4.740 0.000 0.000 0.246 21 N C 0.665 176.159 175.510 -0.028 0.000 1.254 21 N CA 0.080 53.109 53.050 -0.036 0.000 0.879 21 N CB 0.908 39.374 38.487 -0.036 0.000 1.214 21 N HN 0.126 nan 8.380 nan 0.000 0.510 22 L N 1.059 122.266 121.223 -0.026 0.000 2.013 22 L HA -0.137 4.203 4.340 0.000 0.000 0.212 22 L C 2.341 179.204 176.870 -0.012 0.000 1.073 22 L CA 1.864 56.696 54.840 -0.014 0.000 0.753 22 L CB -0.876 41.178 42.059 -0.008 0.000 0.890 22 L HN 0.082 nan 8.230 nan 0.000 0.432 23 S N -1.003 114.689 115.700 -0.013 0.000 2.359 23 S HA -0.218 4.252 4.470 0.000 0.000 0.224 23 S C 2.141 176.733 174.600 -0.013 0.000 1.035 23 S CA 1.451 59.644 58.200 -0.011 0.000 1.018 23 S CB -0.558 62.635 63.200 -0.011 0.000 0.876 23 S HN 0.671 nan 8.310 nan 0.000 0.448 24 A N 0.373 123.183 122.820 -0.016 0.000 1.902 24 A HA -0.065 4.255 4.320 0.000 0.000 0.217 24 A C 2.372 179.945 177.584 -0.019 0.000 1.181 24 A CA 2.278 54.303 52.037 -0.020 0.000 0.623 24 A CB -1.543 17.442 19.000 -0.024 0.000 0.818 24 A HN 0.606 nan 8.150 nan 0.000 0.443 25 T N 0.094 114.638 114.554 -0.016 0.000 2.746 25 T HA -0.157 4.193 4.350 0.000 0.000 0.267 25 T C 1.933 176.628 174.700 -0.007 0.000 1.039 25 T CA 1.806 63.900 62.100 -0.011 0.000 1.142 25 T CB -0.319 68.545 68.868 -0.008 0.000 0.866 25 T HN 0.455 nan 8.240 nan 0.000 0.444 26 M N 0.324 119.920 119.600 -0.007 0.000 2.117 26 M HA -0.014 4.466 4.480 0.000 0.000 0.262 26 M C 2.425 178.723 176.300 -0.003 0.000 1.065 26 M CA 1.640 56.937 55.300 -0.005 0.000 1.114 26 M CB -0.492 32.105 32.600 -0.005 0.000 1.361 26 M HN 0.234 nan 8.290 nan 0.000 0.408 27 M N -0.437 119.159 119.600 -0.005 0.000 2.159 27 M HA -0.224 4.256 4.480 0.000 0.000 0.263 27 M C 2.206 178.504 176.300 -0.003 0.000 1.063 27 M CA 1.574 56.872 55.300 -0.004 0.000 1.110 27 M CB -0.533 32.062 32.600 -0.009 0.000 1.374 27 M HN 0.197 nan 8.290 nan 0.000 0.411 28 K N 0.653 121.047 120.400 -0.011 0.000 2.057 28 K HA -0.082 4.238 4.320 0.000 0.000 0.206 28 K C 2.005 178.612 176.600 0.012 0.000 1.050 28 K CA 1.272 57.551 56.287 -0.013 0.000 0.935 28 K CB -0.037 32.447 32.500 -0.027 0.000 0.715 28 K HN 0.259 nan 8.250 nan 0.000 0.439 29 A N 0.597 123.422 122.820 0.008 0.000 1.902 29 A HA -0.104 4.216 4.320 0.000 0.000 0.217 29 A C 2.194 179.782 177.584 0.007 0.000 1.181 29 A CA 1.516 53.557 52.037 0.006 0.000 0.623 29 A CB -0.548 18.449 19.000 -0.006 0.000 0.818 29 A HN 0.170 nan 8.150 nan 0.000 0.443 30 V N -0.388 119.535 119.914 0.015 0.000 2.307 30 V HA -0.200 3.920 4.120 0.000 0.000 0.245 30 V C 2.552 178.689 176.094 0.071 0.000 1.045 30 V CA 2.315 64.637 62.300 0.037 0.000 1.024 30 V CB -0.668 31.175 31.823 0.032 0.000 0.651 30 V HN 0.584 nan 8.190 nan 0.000 0.449 31 E N 0.483 120.716 120.200 0.054 0.000 2.058 31 E HA -0.206 4.145 4.350 0.000 0.000 0.194 31 E C 1.779 178.440 176.600 0.101 0.000 0.997 31 E CA 1.609 58.046 56.400 0.063 0.000 0.801 31 E CB -0.216 29.503 29.700 0.030 0.000 0.746 31 E HN 0.578 nan 8.360 nan 0.000 0.450 32 D N -1.370 119.098 120.400 0.114 0.000 2.340 32 D HA -0.036 4.604 4.640 0.000 0.000 0.220 32 D C -0.101 176.307 176.300 0.179 0.000 1.039 32 D CA 0.381 54.471 54.000 0.151 0.000 0.866 32 D CB -0.033 40.874 40.800 0.179 0.000 0.913 32 D HN 0.300 nan 8.370 nan 0.000 0.523 33 H N -0.040 119.058 119.070 0.048 0.000 2.692 33 H HA -0.200 4.356 4.556 0.000 0.000 0.316 33 H C -0.833 174.520 175.328 0.042 0.000 1.176 33 H CA 0.602 56.674 56.048 0.041 0.000 1.142 33 H CB -1.164 28.618 29.762 0.034 0.000 1.475 33 H HN 0.210 nan 8.280 nan 0.000 0.423 34 A N 1.014 123.830 122.820 -0.007 0.000 2.486 34 A HA 0.632 4.952 4.320 0.000 0.000 0.300 34 A C -2.741 174.833 177.584 -0.016 0.000 1.048 34 A CA -1.041 50.995 52.037 -0.001 0.000 0.696 34 A CB 1.942 20.972 19.000 0.050 0.000 1.278 34 A HN 0.197 nan 8.150 nan 0.000 0.405 35 P HA 0.424 nan 4.420 nan 0.000 0.275 35 P C -0.843 176.464 177.300 0.012 0.000 1.228 35 P CA 0.177 63.274 63.100 -0.004 0.000 0.786 35 P CB 0.841 32.543 31.700 0.002 0.000 0.927 36 I N 2.584 123.161 120.570 0.012 0.000 2.433 36 I HA 0.245 4.415 4.170 0.000 0.000 0.292 36 I C 0.225 176.354 176.117 0.019 0.000 1.001 36 I CA -1.194 60.117 61.300 0.018 0.000 1.119 36 I CB 1.876 39.886 38.000 0.016 0.000 1.289 36 I HN 0.203 nan 8.210 nan 0.000 0.438 37 L N 8.150 129.386 121.223 0.022 0.000 2.290 37 L HA 0.479 4.819 4.340 0.000 0.000 0.284 37 L C -0.587 176.300 176.870 0.028 0.000 1.078 37 L CA 0.250 55.103 54.840 0.023 0.000 0.815 37 L CB 0.569 42.641 42.059 0.022 0.000 1.162 37 L HN 0.390 nan 8.230 nan 0.000 0.435 38 I N 5.208 125.799 120.570 0.034 0.000 2.306 38 I HA 0.228 4.398 4.170 0.000 0.000 0.288 38 I C 0.407 176.557 176.117 0.055 0.000 1.036 38 I CA -0.504 60.826 61.300 0.050 0.000 1.221 38 I CB 1.066 39.104 38.000 0.064 0.000 1.385 38 I HN 0.699 nan 8.210 nan 0.000 0.472 39 T N 3.593 118.181 114.554 0.056 0.000 2.868 39 T HA 0.447 4.797 4.350 0.000 0.000 0.292 39 T C 0.065 174.811 174.700 0.076 0.000 1.028 39 T CA -0.706 61.425 62.100 0.052 0.000 1.059 39 T CB 1.512 70.405 68.868 0.041 0.000 0.991 39 T HN 0.517 nan 8.240 nan 0.000 0.531 40 R N 1.528 122.057 120.500 0.049 0.000 2.483 40 R HA 0.189 4.529 4.340 0.000 0.000 0.303 40 R C 0.802 177.120 176.300 0.030 0.000 0.987 40 R CA -0.700 55.425 56.100 0.042 0.000 0.881 40 R CB 1.753 32.039 30.300 -0.023 0.000 1.177 40 R HN 0.826 nan 8.270 nan 0.000 0.451 41 Q N 2.552 122.382 119.800 0.051 0.000 2.156 41 Q HA -0.267 4.073 4.340 0.000 0.000 0.211 41 Q C 1.230 177.239 176.000 0.015 0.000 0.995 41 Q CA 2.667 58.492 55.803 0.036 0.000 0.877 41 Q CB 0.118 28.886 28.738 0.049 0.000 0.920 41 Q HN 0.723 nan 8.270 nan 0.000 0.416 42 N N -1.944 116.757 118.700 0.001 0.000 2.684 42 N HA 0.086 4.826 4.740 0.000 0.000 0.220 42 N C 1.250 176.747 175.510 -0.022 0.000 1.037 42 N CA 0.782 53.825 53.050 -0.011 0.000 0.975 42 N CB -0.979 37.499 38.487 -0.016 0.000 1.426 42 N HN 0.197 nan 8.380 nan 0.000 0.450 43 G N 0.978 109.753 108.800 -0.042 0.000 2.441 43 G HA2 0.145 4.105 3.960 0.000 0.000 0.258 43 G HA3 0.145 4.105 3.960 0.000 0.000 0.258 43 G C -0.238 174.642 174.900 -0.033 0.000 1.487 43 G CA -0.105 44.966 45.100 -0.048 0.000 1.058 43 G HN 0.239 nan 8.290 nan 0.000 0.552 44 E N -0.372 119.806 120.200 -0.036 0.000 2.214 44 E HA 0.528 4.878 4.350 0.000 0.000 0.274 44 E C 0.363 176.952 176.600 -0.018 0.000 0.977 44 E CA -0.571 55.817 56.400 -0.021 0.000 0.827 44 E CB 1.703 31.392 29.700 -0.019 0.000 1.130 44 E HN 0.544 nan 8.360 nan 0.000 0.394 45 A N 1.475 124.292 122.820 -0.004 0.000 2.332 45 A HA 0.406 4.726 4.320 0.000 0.000 0.258 45 A C -0.163 177.424 177.584 0.005 0.000 1.087 45 A CA -0.289 51.752 52.037 0.006 0.000 0.802 45 A CB 0.429 19.437 19.000 0.014 0.000 1.042 45 A HN 0.674 nan 8.150 nan 0.000 0.489 46 C N -0.420 118.888 119.300 0.013 0.000 2.848 46 C HA 0.722 5.182 4.460 0.000 0.000 0.317 46 C C -0.171 174.829 174.990 0.017 0.000 1.260 46 C CA -0.445 58.580 59.018 0.011 0.000 1.656 46 C CB 1.641 29.386 27.740 0.008 0.000 2.174 46 C HN 0.681 nan 8.230 nan 0.000 0.479 47 V N 2.231 122.154 119.914 0.016 0.000 2.628 47 V HA 0.607 4.727 4.120 0.000 0.000 0.306 47 V C -0.703 175.398 176.094 0.012 0.000 1.045 47 V CA -0.472 61.839 62.300 0.018 0.000 0.905 47 V CB 1.635 33.472 31.823 0.024 0.000 0.997 47 V HN 0.632 nan 8.190 nan 0.000 0.436 48 L N 6.445 127.674 121.223 0.009 0.000 2.341 48 L HA 0.862 5.202 4.340 0.000 0.000 0.278 48 L C -0.445 176.424 176.870 -0.002 0.000 1.005 48 L CA -0.054 54.786 54.840 0.000 0.000 0.818 48 L CB 1.436 43.496 42.059 0.002 0.000 1.259 48 L HN 0.844 nan 8.230 nan 0.000 0.418 49 M N 2.134 121.730 119.600 -0.007 0.000 2.644 49 M HA 0.596 5.076 4.480 0.000 0.000 0.273 49 M C -0.688 175.600 176.300 -0.019 0.000 1.253 49 M CA -0.677 54.613 55.300 -0.017 0.000 0.852 49 M CB 1.921 34.521 32.600 -0.000 0.000 1.708 49 M HN 0.539 nan 8.290 nan 0.000 0.471 50 S N 0.937 116.611 115.700 -0.044 0.000 2.579 50 S HA 0.184 4.654 4.470 0.000 0.000 0.275 50 S C 0.739 175.357 174.600 0.029 0.000 1.345 50 S CA -0.606 57.584 58.200 -0.016 0.000 1.031 50 S CB 1.080 64.265 63.200 -0.024 0.000 0.892 50 S HN 0.821 nan 8.310 nan 0.000 0.529 51 L N 1.237 122.487 121.223 0.045 0.000 2.083 51 L HA -0.006 4.334 4.340 0.000 0.000 0.209 51 L C 2.203 179.159 176.870 0.142 0.000 1.083 51 L CA 1.967 56.861 54.840 0.090 0.000 0.752 51 L CB -1.342 40.750 42.059 0.056 0.000 0.899 51 L HN 0.812 nan 8.230 nan 0.000 0.433 52 E N 0.047 120.313 120.200 0.111 0.000 2.058 52 E HA -0.275 4.075 4.350 0.000 0.000 0.194 52 E C 2.177 178.871 176.600 0.156 0.000 0.997 52 E CA 1.733 58.220 56.400 0.144 0.000 0.801 52 E CB -0.346 29.465 29.700 0.185 0.000 0.746 52 E HN 0.679 nan 8.360 nan 0.000 0.450 53 E N -0.774 119.459 120.200 0.056 0.000 2.110 53 E HA -0.227 4.123 4.350 0.000 0.000 0.193 53 E C 1.941 178.568 176.600 0.044 0.000 0.988 53 E CA 0.791 57.159 56.400 -0.054 0.000 0.804 53 E CB -0.180 29.277 29.700 -0.405 0.000 0.745 53 E HN 0.377 nan 8.360 nan 0.000 0.458 54 Y N 1.542 121.829 120.300 -0.021 0.000 2.145 54 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 54 Y C 1.906 177.825 175.900 0.033 0.000 1.145 54 Y CA 2.006 60.109 58.100 0.004 0.000 1.148 54 Y CB -0.199 38.263 38.460 0.003 0.000 0.981 54 Y HN 0.076 nan 8.280 nan 0.000 0.507 55 N N -0.433 118.295 118.700 0.047 0.000 2.142 55 N HA -0.187 4.553 4.740 0.000 0.000 0.186 55 N C 2.170 177.644 175.510 -0.060 0.000 1.023 55 N CA 1.395 54.427 53.050 -0.030 0.000 0.852 55 N CB -0.768 37.765 38.487 0.077 0.000 0.998 55 N HN 0.374 nan 8.380 nan 0.000 0.424 56 S N 0.595 116.296 115.700 0.001 0.000 2.370 56 S HA -0.078 4.392 4.470 0.000 0.000 0.226 56 S C 1.863 176.452 174.600 -0.018 0.000 1.033 56 S CA 0.671 58.882 58.200 0.018 0.000 1.011 56 S CB -0.263 62.987 63.200 0.083 0.000 0.852 56 S HN 0.145 nan 8.310 nan 0.000 0.457 57 L N 1.770 122.954 121.223 -0.065 0.000 2.046 57 L HA 0.049 4.389 4.340 0.000 0.000 0.208 57 L C 2.437 179.240 176.870 -0.113 0.000 1.077 57 L CA 1.879 56.666 54.840 -0.090 0.000 0.747 57 L CB -0.780 41.207 42.059 -0.121 0.000 0.896 57 L HN 0.368 nan 8.230 nan 0.000 0.432 58 E N -0.841 119.243 120.200 -0.194 0.000 2.107 58 E HA -0.206 4.144 4.350 0.000 0.000 0.191 58 E C 1.987 178.674 176.600 0.146 0.000 0.982 58 E CA 1.018 57.382 56.400 -0.060 0.000 0.809 58 E CB 0.061 29.687 29.700 -0.124 0.000 0.756 58 E HN 0.577 nan 8.360 nan 0.000 0.459 59 E N -0.134 120.096 120.200 0.050 0.000 2.118 59 E HA -0.172 4.178 4.350 0.000 0.000 0.195 59 E C 2.056 178.709 176.600 0.088 0.000 0.992 59 E CA 1.511 57.947 56.400 0.061 0.000 0.804 59 E CB -0.035 29.670 29.700 0.008 0.000 0.741 59 E HN 0.176 nan 8.360 nan 0.000 0.458 60 T N 0.784 115.365 114.554 0.046 0.000 2.701 60 T HA -0.108 4.242 4.350 0.000 0.000 0.263 60 T C 1.960 176.678 174.700 0.029 0.000 1.040 60 T CA 1.230 63.349 62.100 0.030 0.000 1.147 60 T CB -0.223 68.650 68.868 0.008 0.000 0.865 60 T HN 0.238 nan 8.240 nan 0.000 0.426 61 A N -0.252 122.571 122.820 0.004 0.000 2.225 61 A HA -0.011 4.309 4.320 0.000 0.000 0.215 61 A C 1.590 179.115 177.584 -0.098 0.000 1.164 61 A CA 0.989 52.990 52.037 -0.060 0.000 0.710 61 A CB -0.790 18.142 19.000 -0.113 0.000 0.780 61 A HN 0.653 nan 8.150 nan 0.000 0.473 62 Y N -1.343 118.935 120.300 -0.036 0.000 2.458 62 Y HA 0.389 4.939 4.550 0.000 0.000 0.256 62 Y C 0.308 176.196 175.900 -0.019 0.000 1.159 62 Y CA -0.222 57.862 58.100 -0.026 0.000 1.261 62 Y CB 0.244 38.687 38.460 -0.028 0.000 1.119 62 Y HN 0.148 nan 8.280 nan 0.000 0.524 63 L N 1.469 122.757 121.223 0.108 0.000 3.632 63 L HA -0.299 4.041 4.340 0.000 0.000 0.510 63 L C -0.241 176.672 176.870 0.072 0.000 1.299 63 L CA 0.258 55.138 54.840 0.066 0.000 0.829 63 L CB -2.215 39.873 42.059 0.048 0.000 1.559 63 L HN 0.401 nan 8.230 nan 0.000 0.857 64 L N 0.000 121.263 121.223 0.067 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.862 54.840 0.037 0.000 0.813 64 L CB 0.000 42.071 42.059 0.020 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502