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 2wss_1_V DATA FIRST_RESID 5 DATA SEQUENCE LDPVQKLFVD KIREYRTKRQ TSGGPVDAGP EYQQDLDREL FKLKQXYGKA DATA SEQUENCE DXNTFPNFTF EDPKFE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.851 176.870 -0.032 0.000 1.165 5 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 5 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 6 D N -0.187 120.202 120.400 -0.018 0.000 2.473 6 D HA 0.246 4.886 4.640 -0.000 0.000 0.242 6 D C -1.545 174.754 176.300 -0.001 0.000 1.106 6 D CA 0.286 54.279 54.000 -0.011 0.000 0.854 6 D CB 0.354 41.149 40.800 -0.007 0.000 1.192 6 D HN 0.194 nan 8.370 nan 0.000 0.503 7 P HA 0.285 nan 4.420 nan 0.000 0.250 7 P C -0.080 177.228 177.300 0.012 0.000 1.808 7 P CA 0.143 63.249 63.100 0.009 0.000 1.117 7 P CB 0.935 32.639 31.700 0.007 0.000 1.602 8 V N -1.342 118.576 119.914 0.008 0.000 3.309 8 V HA 0.032 4.152 4.120 -0.000 0.000 0.268 8 V C 1.673 177.777 176.094 0.016 0.000 1.631 8 V CA 0.157 62.464 62.300 0.012 0.000 1.018 8 V CB -0.070 31.747 31.823 -0.011 0.000 0.841 8 V HN 0.061 nan 8.190 nan 0.000 0.418 9 Q N 0.521 120.317 119.800 -0.007 0.000 2.482 9 Q HA 0.047 4.387 4.340 -0.000 0.000 0.209 9 Q C 1.573 177.708 176.000 0.224 0.000 0.961 9 Q CA 0.797 56.579 55.803 -0.035 0.000 0.945 9 Q CB 0.138 28.830 28.738 -0.077 0.000 1.012 9 Q HN 0.522 nan 8.270 nan 0.000 0.515 10 K N -0.529 119.987 120.400 0.195 0.000 2.440 10 K HA 0.200 4.520 4.320 -0.000 0.000 0.207 10 K C 1.240 177.931 176.600 0.151 0.000 1.112 10 K CA -0.105 56.298 56.287 0.193 0.000 1.036 10 K CB 0.734 33.294 32.500 0.100 0.000 0.935 10 K HN 0.083 nan 8.250 nan 0.000 0.564 11 L N 0.805 122.121 121.223 0.155 0.000 2.418 11 L HA 0.020 4.360 4.340 -0.000 0.000 0.218 11 L C 1.556 178.518 176.870 0.153 0.000 1.125 11 L CA 0.713 55.622 54.840 0.114 0.000 0.835 11 L CB -0.065 42.045 42.059 0.085 0.000 0.953 11 L HN 0.220 nan 8.230 nan 0.000 0.454 12 F N -1.615 118.333 119.950 -0.003 0.000 2.725 12 F HA 0.138 4.665 4.527 -0.000 0.000 0.303 12 F C 0.935 176.729 175.800 -0.010 0.000 1.167 12 F CA 0.056 58.052 58.000 -0.006 0.000 1.403 12 F CB -0.080 38.914 39.000 -0.010 0.000 1.077 12 F HN -0.221 nan 8.300 nan 0.000 0.537 13 V N -0.472 119.325 119.914 -0.196 0.000 3.605 13 V HA 0.021 4.141 4.120 -0.000 0.000 0.284 13 V C 1.111 177.124 176.094 -0.135 0.000 1.386 13 V CA 0.184 62.315 62.300 -0.280 0.000 1.053 13 V CB -0.045 31.684 31.823 -0.157 0.000 0.857 13 V HN 0.251 nan 8.190 nan 0.000 0.436 14 D N 1.045 121.406 120.400 -0.065 0.000 2.371 14 D HA -0.012 4.628 4.640 -0.000 0.000 0.234 14 D C 1.470 177.752 176.300 -0.030 0.000 1.049 14 D CA 0.551 54.533 54.000 -0.030 0.000 0.907 14 D CB 0.329 41.129 40.800 -0.001 0.000 0.891 14 D HN 0.273 nan 8.370 nan 0.000 0.531 15 K N -0.135 120.224 120.400 -0.069 0.000 2.402 15 K HA 0.268 4.588 4.320 -0.000 0.000 0.204 15 K C 1.099 177.683 176.600 -0.028 0.000 1.056 15 K CA -0.051 56.213 56.287 -0.039 0.000 1.069 15 K CB 1.695 34.166 32.500 -0.048 0.000 0.888 15 K HN 0.175 nan 8.250 nan 0.000 0.546 16 I N -0.416 120.108 120.570 -0.078 0.000 4.219 16 I HA 0.179 4.348 4.170 -0.000 0.000 0.329 16 I C 0.946 177.060 176.117 -0.005 0.000 1.427 16 I CA -0.016 61.264 61.300 -0.032 0.000 1.151 16 I CB 0.518 38.397 38.000 -0.201 0.000 1.369 16 I HN -0.094 nan 8.210 nan 0.000 0.521 17 R N 0.825 121.317 120.500 -0.015 0.000 2.317 17 R HA 0.054 4.394 4.340 -0.000 0.000 0.208 17 R C 1.228 177.537 176.300 0.015 0.000 0.914 17 R CA 0.575 56.672 56.100 -0.004 0.000 1.060 17 R CB 0.523 30.813 30.300 -0.016 0.000 1.015 17 R HN 0.243 nan 8.270 nan 0.000 0.498 18 E N -0.934 119.287 120.200 0.035 0.000 2.357 18 E HA -0.049 4.301 4.350 -0.000 0.000 0.202 18 E C 1.218 177.851 176.600 0.056 0.000 0.855 18 E CA 0.317 56.736 56.400 0.032 0.000 1.048 18 E CB -0.596 29.118 29.700 0.023 0.000 1.037 18 E HN 0.202 nan 8.360 nan 0.000 0.499 19 Y N 2.379 122.656 120.300 -0.037 0.000 2.348 19 Y HA -0.252 4.298 4.550 -0.000 0.000 0.285 19 Y C 2.325 178.206 175.900 -0.031 0.000 1.173 19 Y CA 1.681 59.761 58.100 -0.034 0.000 1.263 19 Y CB 0.252 38.687 38.460 -0.043 0.000 0.974 19 Y HN -0.068 nan 8.280 nan 0.000 0.547 20 R N -1.150 119.447 120.500 0.163 0.000 2.052 20 R HA -0.112 4.228 4.340 -0.000 0.000 0.226 20 R C 2.169 178.484 176.300 0.024 0.000 1.145 20 R CA 1.582 57.740 56.100 0.096 0.000 0.952 20 R CB -0.705 29.630 30.300 0.059 0.000 0.847 20 R HN 0.194 nan 8.270 nan 0.000 0.431 21 T N 0.486 115.044 114.554 0.006 0.000 3.400 21 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 21 T C 1.148 175.825 174.700 -0.039 0.000 1.153 21 T CA 0.894 62.986 62.100 -0.015 0.000 1.012 21 T CB 0.006 68.866 68.868 -0.012 0.000 0.994 21 T HN 0.027 nan 8.240 nan 0.000 0.555 22 K N 1.654 122.016 120.400 -0.063 0.000 2.354 22 K HA 0.222 4.542 4.320 -0.000 0.000 0.210 22 K C 1.710 178.239 176.600 -0.119 0.000 1.184 22 K CA 0.425 56.649 56.287 -0.105 0.000 0.880 22 K CB -0.163 32.245 32.500 -0.153 0.000 1.328 22 K HN 0.313 nan 8.250 nan 0.000 0.466 23 R N 0.977 121.385 120.500 -0.153 0.000 2.526 23 R HA 0.164 4.504 4.340 -0.000 0.000 0.223 23 R C 0.855 177.128 176.300 -0.045 0.000 1.250 23 R CA 0.895 56.923 56.100 -0.119 0.000 1.227 23 R CB -0.284 29.928 30.300 -0.148 0.000 1.109 23 R HN 0.324 nan 8.270 nan 0.000 0.499 24 Q N -1.100 118.675 119.800 -0.041 0.000 2.286 24 Q HA 0.099 4.439 4.340 -0.000 0.000 0.243 24 Q C -0.308 175.674 176.000 -0.029 0.000 0.752 24 Q CA 0.162 55.951 55.803 -0.023 0.000 0.950 24 Q CB 1.174 29.907 28.738 -0.009 0.000 1.253 24 Q HN 0.258 nan 8.270 nan 0.000 0.492 25 T N 2.240 116.770 114.554 -0.040 0.000 3.121 25 T HA 0.145 4.495 4.350 -0.000 0.000 0.256 25 T C 0.063 174.735 174.700 -0.046 0.000 0.942 25 T CA 0.237 62.312 62.100 -0.042 0.000 1.158 25 T CB 0.032 68.871 68.868 -0.048 0.000 0.963 25 T HN 0.015 nan 8.240 nan 0.000 0.660 26 S N 1.448 117.127 115.700 -0.036 0.000 2.614 26 S HA 0.584 5.054 4.470 -0.000 0.000 0.265 26 S C 1.512 176.090 174.600 -0.036 0.000 1.303 26 S CA 0.074 58.253 58.200 -0.034 0.000 1.000 26 S CB 1.076 64.262 63.200 -0.024 0.000 0.935 26 S HN 0.958 nan 8.310 nan 0.000 0.551 27 G N -0.511 108.268 108.800 -0.036 0.000 2.198 27 G HA2 0.357 4.317 3.960 -0.000 0.000 0.156 27 G HA3 0.357 4.317 3.960 -0.000 0.000 0.156 27 G C 0.322 175.193 174.900 -0.047 0.000 1.012 27 G CA -0.155 44.924 45.100 -0.036 0.000 0.692 27 G HN 1.622 nan 8.290 nan 0.000 0.492 28 G N -0.748 108.017 108.800 -0.058 0.000 2.525 28 G HA2 0.434 4.394 3.960 -0.000 0.000 0.685 28 G HA3 0.434 4.394 3.960 -0.000 0.000 0.685 28 G C -2.542 172.270 174.900 -0.146 0.000 1.285 28 G CA -0.117 44.933 45.100 -0.084 0.000 0.849 28 G HN 0.695 nan 8.290 nan 0.000 0.653 29 P HA 0.311 nan 4.420 nan 0.000 0.258 29 P C 0.892 177.974 177.300 -0.363 0.000 1.172 29 P CA 0.153 63.026 63.100 -0.377 0.000 0.762 29 P CB 0.547 31.717 31.700 -0.883 0.000 0.764 30 V N 0.375 120.149 119.914 -0.234 0.000 2.617 30 V HA 0.012 4.132 4.120 -0.000 0.000 0.304 30 V C 0.854 176.851 176.094 -0.162 0.000 1.040 30 V CA -0.021 62.181 62.300 -0.164 0.000 1.149 30 V CB -0.224 31.530 31.823 -0.115 0.000 0.914 30 V HN 0.636 nan 8.190 nan 0.000 0.487 31 D N 2.147 122.475 120.400 -0.121 0.000 3.059 31 D HA -0.327 4.313 4.640 -0.000 0.000 0.222 31 D C 1.575 177.822 176.300 -0.089 0.000 1.185 31 D CA 1.548 55.495 54.000 -0.087 0.000 0.904 31 D CB -0.896 39.867 40.800 -0.062 0.000 1.122 31 D HN 1.349 nan 8.370 nan 0.000 0.410 32 A N 0.107 122.836 122.820 -0.152 0.000 1.916 32 A HA 0.015 4.335 4.320 -0.000 0.000 0.224 32 A C 1.743 179.319 177.584 -0.014 0.000 1.366 32 A CA 3.372 55.328 52.037 -0.134 0.000 0.692 32 A CB -0.975 17.881 19.000 -0.240 0.000 0.841 32 A HN 1.624 nan 8.150 nan 0.000 0.480 33 G N -3.193 105.601 108.800 -0.009 0.000 2.828 33 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.463 33 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.463 33 G C -1.120 173.809 174.900 0.048 0.000 1.394 33 G CA -0.031 45.079 45.100 0.016 0.000 0.862 33 G HN 0.366 nan 8.290 nan 0.000 0.540 34 P HA 0.028 nan 4.420 nan 0.000 0.215 34 P C 1.668 179.011 177.300 0.071 0.000 1.157 34 P CA 1.812 64.942 63.100 0.050 0.000 0.863 34 P CB -0.066 31.652 31.700 0.030 0.000 0.787 35 E N -0.996 119.243 120.200 0.064 0.000 2.132 35 E HA -0.291 4.059 4.350 -0.000 0.000 0.218 35 E C 1.952 178.601 176.600 0.082 0.000 1.058 35 E CA 1.632 58.069 56.400 0.060 0.000 0.882 35 E CB -1.650 28.085 29.700 0.059 0.000 0.774 35 E HN 0.313 nan 8.360 nan 0.000 0.467 36 Y N 0.900 121.197 120.300 -0.004 0.000 2.173 36 Y HA -0.382 4.168 4.550 -0.000 0.000 0.282 36 Y C 2.490 178.388 175.900 -0.002 0.000 1.192 36 Y CA 2.390 60.487 58.100 -0.005 0.000 1.176 36 Y CB -0.164 38.291 38.460 -0.007 0.000 0.969 36 Y HN 0.086 nan 8.280 nan 0.000 0.519 37 Q N -0.303 119.539 119.800 0.069 0.000 2.036 37 Q HA -0.116 4.224 4.340 -0.000 0.000 0.195 37 Q C 2.335 178.308 176.000 -0.046 0.000 0.971 37 Q CA 1.731 57.534 55.803 -0.001 0.000 0.826 37 Q CB -0.383 28.394 28.738 0.065 0.000 0.896 37 Q HN 0.546 nan 8.270 nan 0.000 0.449 38 Q N 0.192 119.982 119.800 -0.017 0.000 2.047 38 Q HA -0.241 4.099 4.340 -0.000 0.000 0.211 38 Q C 1.595 177.571 176.000 -0.041 0.000 1.005 38 Q CA 1.914 57.705 55.803 -0.021 0.000 0.866 38 Q CB -0.277 28.454 28.738 -0.011 0.000 0.938 38 Q HN 0.479 nan 8.270 nan 0.000 0.414 39 D N 0.164 120.529 120.400 -0.058 0.000 2.182 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 39 D C 1.103 177.351 176.300 -0.086 0.000 0.986 39 D CA 0.814 54.774 54.000 -0.066 0.000 0.847 39 D CB -0.109 40.648 40.800 -0.072 0.000 0.942 39 D HN 0.118 nan 8.370 nan 0.000 0.467 40 L N 0.994 122.133 121.223 -0.139 0.000 2.747 40 L HA 0.027 4.367 4.340 -0.000 0.000 0.248 40 L C 0.746 177.575 176.870 -0.069 0.000 1.191 40 L CA 0.955 55.709 54.840 -0.144 0.000 1.003 40 L CB -0.261 41.646 42.059 -0.253 0.000 1.235 40 L HN -0.077 nan 8.230 nan 0.000 0.426 41 D N -2.225 118.155 120.400 -0.033 0.000 2.331 41 D HA 0.081 4.721 4.640 -0.000 0.000 0.300 41 D C 1.974 178.305 176.300 0.051 0.000 1.090 41 D CA 0.053 54.060 54.000 0.012 0.000 0.905 41 D CB 0.264 41.071 40.800 0.012 0.000 1.600 41 D HN 0.161 nan 8.370 nan 0.000 0.511 42 R N 1.398 121.911 120.500 0.022 0.000 2.073 42 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 42 R C 1.567 177.910 176.300 0.072 0.000 1.134 42 R CA 0.962 57.081 56.100 0.033 0.000 0.952 42 R CB -0.154 30.140 30.300 -0.010 0.000 0.850 42 R HN 0.210 nan 8.270 nan 0.000 0.433 43 E N 0.548 120.769 120.200 0.034 0.000 2.516 43 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 43 E C 1.073 177.700 176.600 0.045 0.000 1.069 43 E CA 0.220 56.643 56.400 0.038 0.000 0.876 43 E CB 0.189 29.892 29.700 0.005 0.000 0.843 43 E HN 0.096 nan 8.360 nan 0.000 0.530 44 L N -0.875 120.384 121.223 0.060 0.000 2.590 44 L HA 0.150 4.490 4.340 -0.000 0.000 0.227 44 L C 1.260 178.171 176.870 0.067 0.000 1.099 44 L CA 0.617 55.479 54.840 0.038 0.000 0.872 44 L CB 0.031 42.101 42.059 0.019 0.000 1.088 44 L HN 0.020 nan 8.230 nan 0.000 0.479 45 F N 0.712 120.655 119.950 -0.011 0.000 2.164 45 F HA -0.072 4.455 4.527 -0.000 0.000 0.287 45 F C 2.453 178.265 175.800 0.019 0.000 1.086 45 F CA 1.637 59.637 58.000 -0.001 0.000 1.249 45 F CB -0.050 38.948 39.000 -0.004 0.000 1.059 45 F HN 0.033 nan 8.300 nan 0.000 0.490 46 K N 0.433 121.008 120.400 0.293 0.000 2.147 46 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 46 K C 1.759 178.449 176.600 0.150 0.000 1.049 46 K CA 1.797 58.203 56.287 0.199 0.000 0.936 46 K CB -0.734 31.852 32.500 0.143 0.000 0.722 46 K HN 0.390 nan 8.250 nan 0.000 0.446 47 L N 0.776 122.076 121.223 0.129 0.000 2.478 47 L HA 0.050 4.390 4.340 -0.000 0.000 0.223 47 L C 2.135 179.084 176.870 0.132 0.000 1.140 47 L CA 0.646 55.586 54.840 0.166 0.000 0.842 47 L CB -0.045 42.052 42.059 0.064 0.000 0.953 47 L HN 0.238 nan 8.230 nan 0.000 0.452 48 K N -0.227 120.192 120.400 0.031 0.000 2.446 48 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 48 K C 0.291 176.898 176.600 0.010 0.000 1.027 48 K CA -0.132 56.120 56.287 -0.059 0.000 1.166 48 K CB 0.406 32.783 32.500 -0.205 0.000 0.869 48 K HN 0.189 nan 8.250 nan 0.000 0.504 52 G N 0.496 109.355 108.800 0.100 0.000 2.350 52 G HA2 0.355 4.315 3.960 -0.000 0.000 0.276 52 G HA3 0.355 4.315 3.960 -0.000 0.000 0.276 52 G C -0.972 173.902 174.900 -0.043 0.000 1.313 52 G CA -0.350 44.748 45.100 -0.003 0.000 0.903 52 G HN -0.007 nan 8.290 nan 0.000 0.490 53 K N -0.205 120.151 120.400 -0.073 0.000 2.517 53 K HA 0.634 4.954 4.320 -0.000 0.000 0.210 53 K C 0.946 177.490 176.600 -0.093 0.000 1.166 53 K CA 0.422 56.648 56.287 -0.102 0.000 1.030 53 K CB 1.611 34.050 32.500 -0.103 0.000 0.974 53 K HN 0.771 nan 8.250 nan 0.000 0.585 54 A N 1.113 123.881 122.820 -0.087 0.000 2.296 54 A HA 0.154 4.474 4.320 -0.000 0.000 0.276 54 A C 0.029 177.563 177.584 -0.084 0.000 1.356 54 A CA -0.086 51.900 52.037 -0.086 0.000 0.825 54 A CB 0.061 19.002 19.000 -0.099 0.000 1.308 54 A HN 0.125 nan 8.150 nan 0.000 0.515 58 T N 0.437 114.998 114.554 0.012 0.000 2.944 58 T HA 0.477 4.827 4.350 -0.000 0.000 0.284 58 T C -0.512 174.238 174.700 0.083 0.000 1.010 58 T CA -0.436 61.698 62.100 0.056 0.000 1.025 58 T CB 1.498 70.390 68.868 0.040 0.000 1.079 58 T HN 0.045 nan 8.240 nan 0.000 0.516 59 F N 3.173 123.126 119.950 0.004 0.000 2.445 59 F HA 0.393 4.920 4.527 -0.000 0.000 0.359 59 F C -1.912 173.894 175.800 0.010 0.000 1.101 59 F CA -2.110 55.904 58.000 0.024 0.000 1.177 59 F CB 0.405 39.435 39.000 0.050 0.000 1.110 59 F HN 0.305 nan 8.300 nan 0.000 0.522 60 P HA 0.085 nan 4.420 nan 0.000 0.267 60 P C -0.802 176.465 177.300 -0.055 0.000 1.205 60 P CA -0.335 62.630 63.100 -0.225 0.000 0.765 60 P CB 0.360 31.788 31.700 -0.453 0.000 0.828 61 N N 2.238 120.920 118.700 -0.031 0.000 2.262 61 N HA 0.109 4.849 4.740 -0.000 0.000 0.260 61 N C -0.973 174.442 175.510 -0.158 0.000 1.305 61 N CA 0.222 53.308 53.050 0.060 0.000 0.913 61 N CB -0.070 38.427 38.487 0.016 0.000 1.116 61 N HN 0.243 nan 8.380 nan 0.000 0.512 62 F N -1.324 118.525 119.950 -0.169 0.000 2.745 62 F HA 0.255 4.782 4.527 -0.000 0.000 0.343 62 F C -0.315 174.969 175.800 -0.860 0.000 1.196 62 F CA -0.598 57.095 58.000 -0.513 0.000 1.021 62 F CB 1.587 40.290 39.000 -0.494 0.000 1.297 62 F HN 0.238 nan 8.300 nan 0.000 0.486 63 T N 4.295 118.518 114.554 -0.551 0.000 2.869 63 T HA 0.524 4.874 4.350 -0.000 0.000 0.295 63 T C -0.502 173.876 174.700 -0.537 0.000 0.987 63 T CA 0.108 61.953 62.100 -0.425 0.000 1.109 63 T CB 0.468 69.213 68.868 -0.205 0.000 0.932 63 T HN 0.203 nan 8.240 nan 0.000 0.518 64 F N 0.834 120.841 119.950 0.096 0.000 2.598 64 F HA 0.663 5.189 4.527 -0.000 0.000 0.327 64 F C 0.467 176.294 175.800 0.045 0.000 1.057 64 F CA -1.186 56.865 58.000 0.085 0.000 0.957 64 F CB 1.911 40.959 39.000 0.080 0.000 1.278 64 F HN 0.409 nan 8.300 nan 0.000 0.484 65 E N 0.360 120.703 120.200 0.238 0.000 2.340 65 E HA 0.263 4.613 4.350 -0.000 0.000 0.273 65 E C -1.650 174.994 176.600 0.074 0.000 0.891 65 E CA -0.749 55.721 56.400 0.116 0.000 0.757 65 E CB 1.474 31.216 29.700 0.069 0.000 1.231 65 E HN 0.419 nan 8.360 nan 0.000 0.439 66 D N 2.625 123.050 120.400 0.043 0.000 2.363 66 D HA 0.155 4.795 4.640 -0.000 0.000 0.240 66 D C -1.916 174.351 176.300 -0.054 0.000 1.236 66 D CA -0.690 53.315 54.000 0.009 0.000 0.927 66 D CB 0.360 41.175 40.800 0.025 0.000 1.150 66 D HN 0.294 nan 8.370 nan 0.000 0.458 67 P HA 0.194 nan 4.420 nan 0.000 0.287 67 P C -0.197 176.779 177.300 -0.539 0.000 1.294 67 P CA -0.319 62.606 63.100 -0.291 0.000 0.776 67 P CB 1.149 32.661 31.700 -0.313 0.000 0.889 68 K N 2.186 122.332 120.400 -0.423 0.000 2.284 68 K HA 0.414 4.734 4.320 -0.000 0.000 0.243 68 K C -0.214 175.946 176.600 -0.732 0.000 1.075 68 K CA 0.183 56.248 56.287 -0.371 0.000 0.868 68 K CB 0.223 32.633 32.500 -0.150 0.000 1.157 68 K HN 0.380 nan 8.250 nan 0.000 0.512 69 F N -0.278 119.678 119.950 0.010 0.000 2.615 69 F HA 0.233 4.760 4.527 0.000 0.000 0.312 69 F C 0.025 175.829 175.800 0.007 0.000 1.119 69 F CA -0.870 57.135 58.000 0.008 0.000 0.979 69 F CB 2.071 41.075 39.000 0.007 0.000 1.266 69 F HN 0.393 nan 8.300 nan 0.000 0.444 70 E N 0.000 120.318 120.200 0.196 0.000 2.725 70 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 70 E CA 0.000 56.467 56.400 0.111 0.000 0.976 70 E CB 0.000 29.742 29.700 0.069 0.000 0.812 70 E HN 0.000 nan 8.360 nan 0.000 0.440