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 1zw0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTQLEEQLHN VETVRSITMQ LEMALTKLKK DMMXXXXXXX YQVWQRESKA DATA SEQUENCE LESAIAIIHY VAGDLK 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 T N -0.882 113.670 114.554 -0.002 0.000 2.746 2 T HA -0.163 4.187 4.350 0.000 0.000 0.267 2 T C 1.641 176.340 174.700 -0.002 0.000 1.039 2 T CA 1.601 63.698 62.100 -0.005 0.000 1.142 2 T CB -0.338 68.525 68.868 -0.009 0.000 0.866 2 T HN 0.313 nan 8.240 nan 0.000 0.444 3 Q N 0.555 120.355 119.800 0.000 0.000 2.172 3 Q HA 0.095 4.435 4.340 0.000 0.000 0.200 3 Q C 2.362 178.367 176.000 0.009 0.000 0.964 3 Q CA 0.883 56.688 55.803 0.004 0.000 0.855 3 Q CB -0.296 28.443 28.738 0.003 0.000 0.918 3 Q HN 0.597 nan 8.270 nan 0.000 0.444 4 L N 0.515 121.743 121.223 0.008 0.000 2.056 4 L HA -0.160 4.180 4.340 0.000 0.000 0.207 4 L C 2.282 179.163 176.870 0.019 0.000 1.078 4 L CA 1.060 55.907 54.840 0.011 0.000 0.749 4 L CB -0.178 41.885 42.059 0.007 0.000 0.901 4 L HN 0.221 nan 8.230 nan 0.000 0.433 5 E N -0.440 119.771 120.200 0.017 0.000 2.118 5 E HA -0.283 4.067 4.350 0.000 0.000 0.195 5 E C 1.959 178.588 176.600 0.050 0.000 0.992 5 E CA 1.118 57.534 56.400 0.027 0.000 0.804 5 E CB -0.112 29.596 29.700 0.013 0.000 0.741 5 E HN 0.440 nan 8.360 nan 0.000 0.458 6 E N 1.447 121.667 120.200 0.034 0.000 2.038 6 E HA -0.259 4.091 4.350 0.000 0.000 0.195 6 E C 2.015 178.666 176.600 0.084 0.000 1.000 6 E CA 1.389 57.821 56.400 0.053 0.000 0.803 6 E CB 0.019 29.732 29.700 0.022 0.000 0.750 6 E HN 0.337 nan 8.360 nan 0.000 0.448 7 Q N 0.282 120.111 119.800 0.049 0.000 2.096 7 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 7 Q C 2.573 178.595 176.000 0.037 0.000 0.982 7 Q CA 1.471 57.296 55.803 0.037 0.000 0.850 7 Q CB -0.153 28.596 28.738 0.019 0.000 0.901 7 Q HN 0.319 nan 8.270 nan 0.000 0.422 8 L N -0.364 120.885 121.223 0.043 0.000 2.042 8 L HA -0.253 4.087 4.340 0.000 0.000 0.210 8 L C 2.516 179.413 176.870 0.045 0.000 1.076 8 L CA 1.555 56.415 54.840 0.034 0.000 0.749 8 L CB -0.351 41.729 42.059 0.035 0.000 0.893 8 L HN 0.343 nan 8.230 nan 0.000 0.432 9 H N -0.073 118.993 119.070 -0.006 0.000 2.353 9 H HA -0.150 4.406 4.556 0.000 0.000 0.300 9 H C 2.076 177.401 175.328 -0.005 0.000 1.090 9 H CA 1.965 58.010 56.048 -0.005 0.000 1.327 9 H CB 0.128 29.888 29.762 -0.004 0.000 1.383 9 H HN 0.251 nan 8.280 nan 0.000 0.508 10 N N -0.163 118.526 118.700 -0.019 0.000 2.188 10 N HA -0.109 4.631 4.740 0.000 0.000 0.184 10 N C 2.056 177.509 175.510 -0.095 0.000 1.018 10 N CA 1.225 54.236 53.050 -0.065 0.000 0.858 10 N CB -0.308 38.191 38.487 0.020 0.000 0.989 10 N HN 0.249 nan 8.380 nan 0.000 0.426 11 V N 1.302 121.176 119.914 -0.066 0.000 2.307 11 V HA -0.171 3.949 4.120 0.000 0.000 0.245 11 V C 2.391 178.433 176.094 -0.087 0.000 1.045 11 V CA 1.631 63.894 62.300 -0.062 0.000 1.024 11 V CB -0.527 31.272 31.823 -0.040 0.000 0.651 11 V HN 0.263 nan 8.190 nan 0.000 0.449 12 E N 0.726 120.861 120.200 -0.108 0.000 2.110 12 E HA -0.192 4.159 4.350 0.000 0.000 0.193 12 E C 2.074 178.585 176.600 -0.149 0.000 0.988 12 E CA 2.117 58.449 56.400 -0.113 0.000 0.804 12 E CB -0.567 29.076 29.700 -0.095 0.000 0.745 12 E HN 0.559 nan 8.360 nan 0.000 0.458 13 T N -0.042 114.367 114.554 -0.243 0.000 2.708 13 T HA -0.122 4.228 4.350 0.000 0.000 0.266 13 T C 1.876 176.508 174.700 -0.112 0.000 1.037 13 T CA 1.543 63.513 62.100 -0.216 0.000 1.146 13 T CB -0.440 68.249 68.868 -0.298 0.000 0.865 13 T HN 0.039 nan 8.240 nan 0.000 0.435 14 V N 1.550 121.406 119.914 -0.095 0.000 2.287 14 V HA -0.225 3.895 4.120 0.000 0.000 0.248 14 V C 2.678 178.742 176.094 -0.051 0.000 1.053 14 V CA 1.744 64.009 62.300 -0.058 0.000 1.027 14 V CB -0.568 31.225 31.823 -0.049 0.000 0.646 14 V HN 0.392 nan 8.190 nan 0.000 0.447 15 R N -0.109 120.356 120.500 -0.059 0.000 2.083 15 R HA -0.173 4.167 4.340 0.000 0.000 0.237 15 R C 2.690 178.968 176.300 -0.036 0.000 1.137 15 R CA 1.763 57.833 56.100 -0.049 0.000 0.951 15 R CB -0.643 29.625 30.300 -0.054 0.000 0.851 15 R HN 0.562 nan 8.270 nan 0.000 0.434 16 S N 0.822 116.496 115.700 -0.043 0.000 2.368 16 S HA -0.104 4.366 4.470 0.000 0.000 0.225 16 S C 1.989 176.578 174.600 -0.018 0.000 1.030 16 S CA 1.023 59.206 58.200 -0.028 0.000 0.999 16 S CB -0.136 63.042 63.200 -0.037 0.000 0.844 16 S HN 0.236 nan 8.310 nan 0.000 0.459 17 I N 1.180 121.736 120.570 -0.024 0.000 2.315 17 I HA -0.117 4.053 4.170 0.000 0.000 0.248 17 I C 2.583 178.699 176.117 -0.002 0.000 1.117 17 I CA 1.376 62.669 61.300 -0.012 0.000 1.404 17 I CB -0.749 37.242 38.000 -0.015 0.000 1.071 17 I HN 0.324 nan 8.210 nan 0.000 0.419 18 T N 0.866 115.418 114.554 -0.004 0.000 2.788 18 T HA -0.151 4.199 4.350 0.000 0.000 0.268 18 T C 1.922 176.638 174.700 0.027 0.000 1.044 18 T CA 1.391 63.496 62.100 0.010 0.000 1.139 18 T CB -0.174 68.696 68.868 0.002 0.000 0.867 18 T HN 0.269 nan 8.240 nan 0.000 0.454 19 M N 0.810 120.425 119.600 0.024 0.000 2.159 19 M HA -0.115 4.365 4.480 0.000 0.000 0.263 19 M C 2.543 178.861 176.300 0.031 0.000 1.063 19 M CA 1.526 56.851 55.300 0.041 0.000 1.110 19 M CB -0.462 32.160 32.600 0.036 0.000 1.374 19 M HN 0.272 nan 8.290 nan 0.000 0.411 20 Q N 0.111 119.922 119.800 0.018 0.000 2.084 20 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 20 Q C 2.096 178.106 176.000 0.017 0.000 0.978 20 Q CA 1.188 57.000 55.803 0.015 0.000 0.844 20 Q CB -0.303 28.441 28.738 0.009 0.000 0.898 20 Q HN 0.364 nan 8.270 nan 0.000 0.426 21 L N 1.338 122.572 121.223 0.019 0.000 2.046 21 L HA -0.166 4.174 4.340 0.000 0.000 0.208 21 L C 1.817 178.702 176.870 0.025 0.000 1.077 21 L CA 1.794 56.646 54.840 0.020 0.000 0.747 21 L CB -0.355 41.717 42.059 0.020 0.000 0.896 21 L HN 0.144 nan 8.230 nan 0.000 0.432 22 E N -0.835 119.385 120.200 0.033 0.000 2.058 22 E HA -0.286 4.064 4.350 0.000 0.000 0.194 22 E C 2.166 178.779 176.600 0.021 0.000 0.997 22 E CA 1.979 58.400 56.400 0.035 0.000 0.801 22 E CB -0.290 29.443 29.700 0.055 0.000 0.746 22 E HN 0.541 nan 8.360 nan 0.000 0.450 23 M N 0.182 119.794 119.600 0.019 0.000 2.175 23 M HA -0.125 4.355 4.480 0.000 0.000 0.264 23 M C 2.470 178.776 176.300 0.011 0.000 1.063 23 M CA 1.254 56.561 55.300 0.012 0.000 1.119 23 M CB -0.180 32.427 32.600 0.012 0.000 1.377 23 M HN 0.130 nan 8.290 nan 0.000 0.415 24 A N 0.541 123.368 122.820 0.013 0.000 1.898 24 A HA -0.083 4.237 4.320 0.000 0.000 0.216 24 A C 2.079 179.671 177.584 0.013 0.000 1.181 24 A CA 1.240 53.285 52.037 0.012 0.000 0.620 24 A CB -0.807 18.201 19.000 0.013 0.000 0.819 24 A HN 0.441 nan 8.150 nan 0.000 0.442 25 L N -0.767 120.466 121.223 0.016 0.000 2.141 25 L HA -0.133 4.207 4.340 0.000 0.000 0.209 25 L C 2.735 179.614 176.870 0.014 0.000 1.094 25 L CA 1.575 56.425 54.840 0.017 0.000 0.763 25 L CB -0.783 41.288 42.059 0.019 0.000 0.908 25 L HN 0.327 nan 8.230 nan 0.000 0.437 26 T N -0.608 113.952 114.554 0.009 0.000 2.708 26 T HA -0.224 4.127 4.350 0.000 0.000 0.266 26 T C 1.979 176.681 174.700 0.004 0.000 1.037 26 T CA 1.262 63.365 62.100 0.004 0.000 1.146 26 T CB -0.076 68.791 68.868 -0.001 0.000 0.865 26 T HN 0.210 nan 8.240 nan 0.000 0.435 27 K N 0.475 120.878 120.400 0.005 0.000 2.026 27 K HA -0.075 4.245 4.320 0.000 0.000 0.208 27 K C 2.341 178.943 176.600 0.003 0.000 1.048 27 K CA 1.021 57.309 56.287 0.002 0.000 0.929 27 K CB -0.389 32.113 32.500 0.002 0.000 0.713 27 K HN 0.179 nan 8.250 nan 0.000 0.439 28 L N 2.174 123.402 121.223 0.009 0.000 1.990 28 L HA -0.264 4.076 4.340 0.000 0.000 0.213 28 L C 2.294 179.174 176.870 0.017 0.000 1.072 28 L CA 2.324 57.173 54.840 0.014 0.000 0.755 28 L CB -0.572 41.502 42.059 0.025 0.000 0.889 28 L HN 0.214 nan 8.230 nan 0.000 0.432 29 K N -0.460 119.952 120.400 0.020 0.000 2.057 29 K HA -0.226 4.094 4.320 0.000 0.000 0.206 29 K C 2.234 178.841 176.600 0.011 0.000 1.050 29 K CA 1.798 58.099 56.287 0.024 0.000 0.935 29 K CB -0.575 31.937 32.500 0.021 0.000 0.715 29 K HN 0.363 nan 8.250 nan 0.000 0.439 30 K N 0.816 121.218 120.400 0.004 0.000 2.026 30 K HA -0.193 4.127 4.320 0.000 0.000 0.208 30 K C 1.262 177.856 176.600 -0.011 0.000 1.048 30 K CA 2.071 58.358 56.287 0.000 0.000 0.929 30 K CB -0.164 32.336 32.500 -0.002 0.000 0.713 30 K HN 0.142 nan 8.250 nan 0.000 0.439 31 D N 0.843 121.232 120.400 -0.019 0.000 2.144 31 D HA -0.192 4.448 4.640 0.000 0.000 0.199 31 D C 1.904 178.162 176.300 -0.069 0.000 0.984 31 D CA 1.674 55.652 54.000 -0.037 0.000 0.834 31 D CB -0.167 40.612 40.800 -0.034 0.000 0.955 31 D HN 0.511 nan 8.370 nan 0.000 0.465 32 M N -1.339 118.218 119.600 -0.072 0.000 2.319 32 M HA -0.013 4.467 4.480 0.000 0.000 0.265 32 M C 0.440 176.666 176.300 -0.124 0.000 1.068 32 M CA 0.784 55.990 55.300 -0.155 0.000 1.118 32 M CB 0.121 32.651 32.600 -0.117 0.000 1.395 32 M HN -0.190 nan 8.290 nan 0.000 0.435 42 Q N 0.563 120.400 119.800 0.062 0.000 2.152 42 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 42 Q C 2.044 177.952 176.000 -0.154 0.000 0.985 42 Q CA 2.831 58.600 55.803 -0.058 0.000 0.863 42 Q CB -1.350 27.373 28.738 -0.025 0.000 0.904 42 Q HN 0.377 nan 8.270 nan 0.000 0.422 43 V N -1.139 118.640 119.914 -0.226 0.000 2.453 43 V HA -0.229 3.891 4.120 0.000 0.000 0.247 43 V C 2.114 177.935 176.094 -0.455 0.000 1.048 43 V CA 1.603 63.680 62.300 -0.371 0.000 1.049 43 V CB -0.686 30.842 31.823 -0.492 0.000 0.672 43 V HN 0.864 nan 8.190 nan 0.000 0.457 44 W N -0.204 121.011 121.300 -0.142 0.000 2.355 44 W HA -0.198 4.462 4.660 0.000 0.000 0.309 44 W C 2.651 179.008 176.519 -0.269 0.000 1.206 44 W CA 1.224 58.455 57.345 -0.189 0.000 1.284 44 W CB -0.486 28.860 29.460 -0.192 0.000 1.145 44 W HN 0.170 nan 8.180 nan 0.000 0.502 45 Q N 0.222 119.890 119.800 -0.218 0.000 2.096 45 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 45 Q C 2.186 178.120 176.000 -0.110 0.000 0.982 45 Q CA 1.671 57.339 55.803 -0.226 0.000 0.850 45 Q CB -0.392 28.178 28.738 -0.280 0.000 0.901 45 Q HN 0.379 nan 8.270 nan 0.000 0.422 46 R N 0.215 120.648 120.500 -0.113 0.000 2.090 46 R HA -0.107 4.233 4.340 0.000 0.000 0.228 46 R C 2.167 178.430 176.300 -0.063 0.000 1.110 46 R CA 1.061 57.111 56.100 -0.085 0.000 0.973 46 R CB -0.022 30.220 30.300 -0.096 0.000 0.869 46 R HN 0.309 nan 8.270 nan 0.000 0.440 47 E N 0.156 120.319 120.200 -0.061 0.000 2.106 47 E HA -0.173 4.177 4.350 0.000 0.000 0.192 47 E C 1.839 178.448 176.600 0.016 0.000 0.984 47 E CA 1.280 57.670 56.400 -0.017 0.000 0.806 47 E CB 0.033 29.739 29.700 0.010 0.000 0.750 47 E HN 0.145 nan 8.360 nan 0.000 0.458 48 S N 0.150 115.865 115.700 0.025 0.000 2.368 48 S HA -0.137 4.333 4.470 0.000 0.000 0.225 48 S C 1.821 176.421 174.600 0.000 0.000 1.030 48 S CA 1.148 59.361 58.200 0.021 0.000 0.999 48 S CB -0.108 63.100 63.200 0.014 0.000 0.844 48 S HN 0.173 nan 8.310 nan 0.000 0.459 49 K N 1.522 121.913 120.400 -0.015 0.000 2.057 49 K HA 0.079 4.399 4.320 0.000 0.000 0.207 49 K C 2.415 179.007 176.600 -0.013 0.000 1.049 49 K CA 1.218 57.495 56.287 -0.016 0.000 0.931 49 K CB -1.046 31.439 32.500 -0.024 0.000 0.714 49 K HN 0.472 nan 8.250 nan 0.000 0.440 50 A N 1.807 124.619 122.820 -0.014 0.000 1.902 50 A HA -0.100 4.220 4.320 0.000 0.000 0.217 50 A C 2.380 179.963 177.584 -0.002 0.000 1.181 50 A CA 1.146 53.176 52.037 -0.011 0.000 0.623 50 A CB -0.665 18.325 19.000 -0.016 0.000 0.818 50 A HN 0.161 nan 8.150 nan 0.000 0.443 51 L N -0.759 120.467 121.223 0.005 0.000 2.046 51 L HA -0.216 4.124 4.340 0.000 0.000 0.208 51 L C 2.615 179.489 176.870 0.007 0.000 1.077 51 L CA 1.690 56.537 54.840 0.011 0.000 0.747 51 L CB -0.650 41.421 42.059 0.020 0.000 0.896 51 L HN 0.472 nan 8.230 nan 0.000 0.432 52 E N -0.290 119.911 120.200 0.002 0.000 2.097 52 E HA -0.216 4.134 4.350 0.000 0.000 0.196 52 E C 2.308 178.907 176.600 -0.003 0.000 1.000 52 E CA 1.649 58.047 56.400 -0.004 0.000 0.804 52 E CB -0.081 29.614 29.700 -0.008 0.000 0.740 52 E HN 0.365 nan 8.360 nan 0.000 0.454 53 S N 0.417 116.115 115.700 -0.004 0.000 2.383 53 S HA -0.136 4.334 4.470 0.000 0.000 0.227 53 S C 2.069 176.673 174.600 0.007 0.000 1.026 53 S CA 0.902 59.099 58.200 -0.004 0.000 0.981 53 S CB -0.125 63.068 63.200 -0.010 0.000 0.818 53 S HN 0.390 nan 8.310 nan 0.000 0.472 54 A N 1.367 124.194 122.820 0.010 0.000 1.898 54 A HA -0.005 4.315 4.320 0.000 0.000 0.216 54 A C 2.048 179.652 177.584 0.033 0.000 1.181 54 A CA 1.038 53.087 52.037 0.020 0.000 0.620 54 A CB -0.662 18.348 19.000 0.017 0.000 0.819 54 A HN 0.465 nan 8.150 nan 0.000 0.442 55 I N -0.114 120.472 120.570 0.028 0.000 2.163 55 I HA -0.312 3.858 4.170 0.000 0.000 0.243 55 I C 2.990 179.144 176.117 0.062 0.000 1.085 55 I CA 1.169 62.490 61.300 0.036 0.000 1.347 55 I CB -0.333 37.674 38.000 0.013 0.000 1.044 55 I HN 0.354 nan 8.210 nan 0.000 0.408 56 A N 0.890 123.735 122.820 0.042 0.000 1.908 56 A HA -0.198 4.122 4.320 0.000 0.000 0.218 56 A C 2.268 179.932 177.584 0.133 0.000 1.181 56 A CA 1.524 53.600 52.037 0.065 0.000 0.627 56 A CB -0.637 18.376 19.000 0.022 0.000 0.818 56 A HN 0.322 nan 8.150 nan 0.000 0.445 57 I N -0.411 120.213 120.570 0.089 0.000 2.142 57 I HA -0.190 3.980 4.170 0.000 0.000 0.240 57 I C 2.442 178.649 176.117 0.150 0.000 1.078 57 I CA 1.232 62.592 61.300 0.101 0.000 1.343 57 I CB -1.015 37.014 38.000 0.048 0.000 1.046 57 I HN 0.369 nan 8.210 nan 0.000 0.405 58 I N -0.144 120.498 120.570 0.118 0.000 2.394 58 I HA -0.343 3.827 4.170 0.000 0.000 0.251 58 I C 2.602 178.795 176.117 0.127 0.000 1.136 58 I CA 1.106 62.468 61.300 0.103 0.000 1.425 58 I CB -0.204 37.838 38.000 0.069 0.000 1.079 58 I HN 0.289 nan 8.210 nan 0.000 0.425 59 H N -0.277 118.830 119.070 0.063 0.000 2.352 59 H HA -0.314 4.242 4.556 0.000 0.000 0.299 59 H C 2.023 177.399 175.328 0.080 0.000 1.097 59 H CA 2.566 58.649 56.048 0.058 0.000 1.311 59 H CB -0.348 29.450 29.762 0.060 0.000 1.377 59 H HN 0.452 nan 8.280 nan 0.000 0.504 60 Y N 0.007 120.346 120.300 0.065 0.000 2.133 60 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 60 Y C 2.489 178.361 175.900 -0.047 0.000 1.134 60 Y CA 1.758 59.857 58.100 -0.001 0.000 1.133 60 Y CB -0.645 37.840 38.460 0.042 0.000 0.987 60 Y HN 0.092 nan 8.280 nan 0.000 0.502 61 V N 0.544 120.529 119.914 0.118 0.000 2.392 61 V HA -0.344 3.776 4.120 0.000 0.000 0.249 61 V C 2.531 178.566 176.094 -0.099 0.000 1.059 61 V CA 1.910 64.218 62.300 0.014 0.000 1.051 61 V CB -1.463 30.414 31.823 0.090 0.000 0.658 61 V HN 0.588 nan 8.190 nan 0.000 0.455 62 A N 0.130 122.892 122.820 -0.097 0.000 2.119 62 A HA 0.096 4.416 4.320 0.000 0.000 0.216 62 A C 2.326 179.798 177.584 -0.186 0.000 1.152 62 A CA 1.212 53.177 52.037 -0.120 0.000 0.708 62 A CB -0.784 18.160 19.000 -0.092 0.000 0.805 62 A HN 0.521 nan 8.150 nan 0.000 0.460 63 G N -0.105 108.531 108.800 -0.274 0.000 2.442 63 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 63 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 63 G C 1.153 175.925 174.900 -0.213 0.000 1.141 63 G CA 1.513 46.443 45.100 -0.283 0.000 0.763 63 G HN 0.628 nan 8.290 nan 0.000 0.554 64 D N 0.437 120.708 120.400 -0.216 0.000 2.351 64 D HA 0.115 4.755 4.640 0.000 0.000 0.216 64 D C 2.047 178.283 176.300 -0.106 0.000 0.968 64 D CA 0.714 54.622 54.000 -0.154 0.000 0.899 64 D CB -0.142 40.570 40.800 -0.147 0.000 0.907 64 D HN 0.198 nan 8.370 nan 0.000 0.514 65 L N -0.967 120.193 121.223 -0.103 0.000 2.552 65 L HA 0.222 4.562 4.340 0.000 0.000 0.227 65 L C 1.069 177.896 176.870 -0.071 0.000 1.146 65 L CA 0.692 55.485 54.840 -0.077 0.000 0.858 65 L CB -1.172 40.842 42.059 -0.074 0.000 0.969 65 L HN 0.563 nan 8.230 nan 0.000 0.451 66 K N 0.000 120.350 120.400 -0.083 0.000 2.780 66 K HA 0.000 4.320 4.320 0.000 0.000 0.191 66 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 66 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543