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 1dxs_1_A DATA FIRST_RESID 6 DATA SEQUENCE SLVSFLTGLG CPNCIEYFTS QGLQSIYHLQ NLTIEDLGAL KIPEQYRMTI DATA SEQUENCE WRGLQDL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.634 174.600 0.057 0.000 1.055 6 S CA 0.000 58.218 58.200 0.031 0.000 1.107 6 S CB 0.000 63.201 63.200 0.002 0.000 0.593 7 L N 2.455 123.694 121.223 0.026 0.000 2.017 7 L HA 0.068 4.408 4.340 0.000 0.000 0.208 7 L C 2.222 179.141 176.870 0.082 0.000 1.073 7 L CA 2.290 57.150 54.840 0.033 0.000 0.745 7 L CB -0.484 41.567 42.059 -0.012 0.000 0.894 7 L HN 0.363 nan 8.230 nan 0.000 0.432 8 V N -0.193 119.752 119.914 0.052 0.000 2.295 8 V HA -0.272 3.848 4.120 0.000 0.000 0.246 8 V C 2.762 178.882 176.094 0.042 0.000 1.049 8 V CA 1.803 64.128 62.300 0.042 0.000 1.024 8 V CB -0.891 30.948 31.823 0.027 0.000 0.648 8 V HN 0.767 nan 8.190 nan 0.000 0.447 9 S N 0.124 115.857 115.700 0.055 0.000 2.355 9 S HA -0.246 4.224 4.470 0.000 0.000 0.222 9 S C 1.970 176.607 174.600 0.061 0.000 1.031 9 S CA 1.583 59.812 58.200 0.047 0.000 0.993 9 S CB -0.880 62.351 63.200 0.051 0.000 0.859 9 S HN 0.472 nan 8.310 nan 0.000 0.453 10 F N 3.184 123.107 119.950 -0.046 0.000 2.027 10 F HA -0.120 4.406 4.527 -0.000 0.000 0.297 10 F C 2.084 177.855 175.800 -0.048 0.000 1.129 10 F CA 1.668 59.634 58.000 -0.057 0.000 1.195 10 F CB -0.752 38.195 39.000 -0.089 0.000 0.960 10 F HN 0.142 nan 8.300 nan 0.000 0.485 11 L N -0.110 121.010 121.223 -0.172 0.000 2.127 11 L HA -0.240 4.100 4.340 0.000 0.000 0.211 11 L C 2.496 179.250 176.870 -0.193 0.000 1.089 11 L CA 1.895 56.586 54.840 -0.248 0.000 0.757 11 L CB -1.629 40.400 42.059 -0.049 0.000 0.899 11 L HN 0.432 nan 8.230 nan 0.000 0.434 12 T N -3.049 111.438 114.554 -0.111 0.000 2.770 12 T HA -0.086 4.264 4.350 0.000 0.000 0.263 12 T C 1.871 176.516 174.700 -0.092 0.000 1.039 12 T CA 0.979 63.032 62.100 -0.078 0.000 1.142 12 T CB -0.917 67.929 68.868 -0.037 0.000 0.868 12 T HN 0.366 nan 8.240 nan 0.000 0.435 13 G N 0.330 109.067 108.800 -0.105 0.000 2.776 13 G HA2 0.158 4.118 3.960 0.000 0.000 0.209 13 G HA3 0.158 4.118 3.960 0.000 0.000 0.209 13 G C 1.200 176.018 174.900 -0.136 0.000 1.145 13 G CA 0.192 45.237 45.100 -0.092 0.000 0.791 13 G HN 0.468 nan 8.290 nan 0.000 0.530 14 L N -0.625 120.469 121.223 -0.215 0.000 2.664 14 L HA 0.407 4.747 4.340 0.000 0.000 0.233 14 L C 1.796 178.605 176.870 -0.102 0.000 1.113 14 L CA 1.113 55.820 54.840 -0.222 0.000 0.896 14 L CB 0.460 42.256 42.059 -0.438 0.000 1.163 14 L HN 0.263 nan 8.230 nan 0.000 0.497 15 G N -0.587 108.163 108.800 -0.084 0.000 2.132 15 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 15 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 15 G C 0.360 175.241 174.900 -0.032 0.000 1.000 15 G CA 0.115 45.199 45.100 -0.027 0.000 0.693 15 G HN 0.509 nan 8.290 nan 0.000 0.515 16 C N -3.067 116.167 119.300 -0.110 0.000 3.370 16 C HA 0.602 5.062 4.460 0.000 0.000 0.190 16 C C -1.073 173.822 174.990 -0.159 0.000 1.647 16 C CA -1.627 57.251 59.018 -0.233 0.000 1.277 16 C CB 0.728 28.226 27.740 -0.404 0.000 2.037 16 C HN 0.113 nan 8.230 nan 0.000 0.537 17 P HA -0.083 nan 4.420 nan 0.000 0.230 17 P C 1.512 178.786 177.300 -0.043 0.000 1.158 17 P CA 1.403 64.474 63.100 -0.049 0.000 0.769 17 P CB 0.019 31.696 31.700 -0.038 0.000 0.807 18 N N -1.480 117.172 118.700 -0.080 0.000 2.463 18 N HA -0.061 4.679 4.740 0.000 0.000 0.181 18 N C 0.895 176.398 175.510 -0.012 0.000 1.078 18 N CA 0.622 53.630 53.050 -0.069 0.000 0.902 18 N CB -1.331 37.112 38.487 -0.073 0.000 0.970 18 N HN 0.139 nan 8.380 nan 0.000 0.451 19 C N 0.263 119.602 119.300 0.065 0.000 2.594 19 C HA 0.370 4.831 4.460 0.000 0.000 0.265 19 C C 2.570 177.829 174.990 0.448 0.000 1.351 19 C CA -0.574 58.691 59.018 0.411 0.000 1.744 19 C CB -1.115 26.799 27.740 0.290 0.000 1.890 19 C HN 0.378 nan 8.230 nan 0.000 0.551 20 I N 1.121 121.818 120.570 0.212 0.000 2.151 20 I HA -0.260 3.911 4.170 0.000 0.000 0.243 20 I C 2.703 178.926 176.117 0.177 0.000 1.080 20 I CA 1.624 63.060 61.300 0.226 0.000 1.339 20 I CB -0.468 37.584 38.000 0.086 0.000 1.039 20 I HN 0.418 nan 8.210 nan 0.000 0.409 21 E N 0.136 120.301 120.200 -0.059 0.000 2.097 21 E HA -0.261 4.089 4.350 0.000 0.000 0.196 21 E C 2.231 178.735 176.600 -0.160 0.000 1.000 21 E CA 1.718 58.021 56.400 -0.162 0.000 0.804 21 E CB -0.166 29.343 29.700 -0.319 0.000 0.740 21 E HN 0.504 nan 8.360 nan 0.000 0.454 22 Y N -0.560 119.722 120.300 -0.031 0.000 2.193 22 Y HA -0.250 4.299 4.550 -0.001 0.000 0.285 22 Y C 2.050 177.774 175.900 -0.293 0.000 1.166 22 Y CA 1.370 59.339 58.100 -0.218 0.000 1.181 22 Y CB -0.639 37.574 38.460 -0.411 0.000 0.976 22 Y HN 0.100 nan 8.280 nan 0.000 0.520 23 F N -0.990 119.062 119.950 0.170 0.000 2.147 23 F HA -0.087 4.441 4.527 0.002 0.000 0.291 23 F C 2.624 178.464 175.800 0.067 0.000 1.093 23 F CA 1.350 59.420 58.000 0.117 0.000 1.263 23 F CB -1.337 37.733 39.000 0.116 0.000 1.036 23 F HN -0.025 nan 8.300 nan 0.000 0.481 24 T N -3.345 111.355 114.554 0.243 0.000 2.977 24 T HA -0.155 4.195 4.350 0.000 0.000 0.271 24 T C 2.015 176.757 174.700 0.070 0.000 1.105 24 T CA 1.271 63.447 62.100 0.127 0.000 1.116 24 T CB -0.614 68.306 68.868 0.087 0.000 0.878 24 T HN 0.181 nan 8.240 nan 0.000 0.509 25 S N 0.355 116.084 115.700 0.048 0.000 2.453 25 S HA -0.010 4.461 4.470 0.000 0.000 0.231 25 S C 1.884 176.501 174.600 0.028 0.000 1.005 25 S CA 0.439 58.648 58.200 0.015 0.000 0.949 25 S CB -0.282 62.907 63.200 -0.017 0.000 0.774 25 S HN 0.453 nan 8.310 nan 0.000 0.510 26 Q N -0.366 119.463 119.800 0.048 0.000 2.282 26 Q HA 0.296 4.636 4.340 0.000 0.000 0.206 26 Q C 1.220 177.255 176.000 0.059 0.000 0.878 26 Q CA 0.624 56.456 55.803 0.048 0.000 0.944 26 Q CB 0.669 29.435 28.738 0.048 0.000 1.100 26 Q HN 0.612 nan 8.270 nan 0.000 0.509 27 G N 0.949 109.789 108.800 0.067 0.000 2.157 27 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 27 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 27 G C 0.002 174.949 174.900 0.079 0.000 0.982 27 G CA -0.156 44.980 45.100 0.060 0.000 0.650 27 G HN 0.280 nan 8.290 nan 0.000 0.527 28 L N 0.064 121.361 121.223 0.124 0.000 2.281 28 L HA 0.612 4.952 4.340 0.000 0.000 0.285 28 L C 1.044 177.993 176.870 0.132 0.000 1.074 28 L CA 0.095 55.027 54.840 0.154 0.000 0.817 28 L CB 1.606 43.831 42.059 0.277 0.000 1.168 28 L HN 0.258 nan 8.230 nan 0.000 0.434 29 Q N 1.461 121.306 119.800 0.075 0.000 2.043 29 Q HA 0.103 4.443 4.340 0.000 0.000 0.219 29 Q C 0.117 176.127 176.000 0.017 0.000 0.762 29 Q CA -0.002 55.829 55.803 0.046 0.000 0.943 29 Q CB 0.964 29.725 28.738 0.038 0.000 1.194 29 Q HN 0.601 nan 8.270 nan 0.000 0.447 30 S N -0.323 115.389 115.700 0.020 0.000 2.617 30 S HA 0.391 4.862 4.470 0.000 0.000 0.283 30 S C 0.911 175.513 174.600 0.004 0.000 1.189 30 S CA -0.683 57.531 58.200 0.023 0.000 1.036 30 S CB 0.513 63.732 63.200 0.032 0.000 1.014 30 S HN 0.307 nan 8.310 nan 0.000 0.522 31 I N 3.166 123.743 120.570 0.012 0.000 2.584 31 I HA -0.009 4.161 4.170 0.000 0.000 0.255 31 I C 1.589 177.675 176.117 -0.052 0.000 1.145 31 I CA 0.979 62.217 61.300 -0.103 0.000 1.462 31 I CB -1.402 36.495 38.000 -0.170 0.000 1.102 31 I HN 0.723 nan 8.210 nan 0.000 0.433 32 Y N 1.439 121.674 120.300 -0.108 0.000 2.006 32 Y HA -0.346 4.204 4.550 0.000 0.000 0.266 32 Y C 3.346 179.208 175.900 -0.063 0.000 1.133 32 Y CA 2.483 60.535 58.100 -0.080 0.000 1.098 32 Y CB -1.566 36.862 38.460 -0.052 0.000 0.969 32 Y HN 0.406 nan 8.280 nan 0.000 0.482 33 H N -0.732 118.437 119.070 0.164 0.000 2.357 33 H HA -0.202 4.355 4.556 0.000 0.000 0.296 33 H C 2.163 177.529 175.328 0.063 0.000 1.108 33 H CA 2.042 58.146 56.048 0.094 0.000 1.273 33 H CB -1.122 28.688 29.762 0.080 0.000 1.367 33 H HN 0.293 nan 8.280 nan 0.000 0.498 34 L N 0.873 122.109 121.223 0.022 0.000 2.187 34 L HA -0.189 4.151 4.340 0.000 0.000 0.213 34 L C 2.811 179.664 176.870 -0.027 0.000 1.100 34 L CA 1.948 56.781 54.840 -0.012 0.000 0.765 34 L CB -0.453 41.513 42.059 -0.155 0.000 0.904 34 L HN 0.566 nan 8.230 nan 0.000 0.437 35 Q N -0.708 119.050 119.800 -0.071 0.000 2.172 35 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 35 Q C 1.508 177.496 176.000 -0.019 0.000 0.964 35 Q CA 1.105 56.850 55.803 -0.096 0.000 0.855 35 Q CB -0.920 27.725 28.738 -0.155 0.000 0.918 35 Q HN 0.952 nan 8.270 nan 0.000 0.444 36 N N -0.152 118.565 118.700 0.027 0.000 2.362 36 N HA 0.132 4.873 4.740 0.000 0.000 0.204 36 N C -0.046 175.528 175.510 0.107 0.000 1.166 36 N CA 0.051 53.138 53.050 0.063 0.000 0.831 36 N CB -0.178 38.342 38.487 0.055 0.000 1.008 36 N HN 0.273 nan 8.380 nan 0.000 0.472 37 L N 0.447 121.753 121.223 0.140 0.000 2.399 37 L HA 0.372 4.712 4.340 0.000 0.000 0.266 37 L C 0.817 177.837 176.870 0.250 0.000 1.114 37 L CA -0.748 54.200 54.840 0.180 0.000 0.804 37 L CB 1.207 43.397 42.059 0.219 0.000 1.146 37 L HN 0.265 nan 8.230 nan 0.000 0.451 38 T N -1.970 112.700 114.554 0.194 0.000 2.936 38 T HA 0.412 4.763 4.350 0.000 0.000 0.282 38 T C 1.291 176.041 174.700 0.084 0.000 1.003 38 T CA -0.784 61.418 62.100 0.169 0.000 1.005 38 T CB 1.167 70.075 68.868 0.065 0.000 1.097 38 T HN 0.421 nan 8.240 nan 0.000 0.532 39 I N 0.175 120.646 120.570 -0.165 0.000 2.335 39 I HA -0.134 4.036 4.170 0.000 0.000 0.251 39 I C 2.797 178.848 176.117 -0.110 0.000 1.129 39 I CA 1.657 62.797 61.300 -0.266 0.000 1.402 39 I CB -0.388 37.279 38.000 -0.555 0.000 1.069 39 I HN 0.870 nan 8.210 nan 0.000 0.424 40 E N 1.150 121.298 120.200 -0.086 0.000 2.106 40 E HA -0.239 4.111 4.350 0.000 0.000 0.192 40 E C 1.632 178.220 176.600 -0.019 0.000 0.984 40 E CA 1.296 57.665 56.400 -0.052 0.000 0.806 40 E CB 0.126 29.800 29.700 -0.042 0.000 0.750 40 E HN 0.375 nan 8.360 nan 0.000 0.458 41 D N 0.794 121.202 120.400 0.014 0.000 2.104 41 D HA -0.182 4.458 4.640 0.000 0.000 0.194 41 D C 2.112 178.426 176.300 0.022 0.000 0.994 41 D CA 0.956 54.977 54.000 0.035 0.000 0.830 41 D CB -0.296 40.554 40.800 0.083 0.000 0.959 41 D HN 0.266 nan 8.370 nan 0.000 0.452 42 L N 0.344 121.597 121.223 0.051 0.000 2.079 42 L HA -0.119 4.221 4.340 0.000 0.000 0.210 42 L C 2.517 179.353 176.870 -0.057 0.000 1.081 42 L CA 1.398 56.255 54.840 0.029 0.000 0.752 42 L CB -0.708 41.419 42.059 0.114 0.000 0.896 42 L HN 0.101 nan 8.230 nan 0.000 0.433 43 G N -0.578 108.195 108.800 -0.046 0.000 2.394 43 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 43 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 43 G C 1.781 176.640 174.900 -0.067 0.000 1.165 43 G CA 0.674 45.735 45.100 -0.065 0.000 0.784 43 G HN 0.451 nan 8.290 nan 0.000 0.535 44 A N 0.568 123.359 122.820 -0.048 0.000 1.969 44 A HA 0.177 4.497 4.320 0.000 0.000 0.218 44 A C 2.074 179.626 177.584 -0.053 0.000 1.169 44 A CA 0.662 52.676 52.037 -0.038 0.000 0.635 44 A CB -0.324 18.664 19.000 -0.019 0.000 0.810 44 A HN 0.331 nan 8.150 nan 0.000 0.445 45 L N -0.613 120.558 121.223 -0.087 0.000 2.713 45 L HA 0.021 4.361 4.340 0.000 0.000 0.245 45 L C 0.340 177.111 176.870 -0.165 0.000 1.169 45 L CA 0.174 54.937 54.840 -0.129 0.000 0.962 45 L CB -0.484 41.431 42.059 -0.240 0.000 1.161 45 L HN 0.360 nan 8.230 nan 0.000 0.427 46 K N 0.032 120.351 120.400 -0.134 0.000 2.975 46 K HA -0.212 4.109 4.320 0.000 0.000 0.257 46 K C 0.111 176.460 176.600 -0.419 0.000 1.005 46 K CA 0.606 56.803 56.287 -0.149 0.000 0.738 46 K CB -1.477 31.022 32.500 -0.002 0.000 1.236 46 K HN 0.383 nan 8.250 nan 0.000 0.483 47 I N 1.344 121.604 120.570 -0.516 0.000 2.496 47 I HA 0.075 4.245 4.170 0.000 0.000 0.285 47 I C -1.837 174.106 176.117 -0.289 0.000 1.080 47 I CA -2.225 58.658 61.300 -0.695 0.000 1.404 47 I CB 0.532 38.285 38.000 -0.411 0.000 1.403 47 I HN -0.179 nan 8.210 nan 0.000 0.539 48 P HA -0.075 nan 4.420 nan 0.000 0.260 48 P C 0.594 177.902 177.300 0.015 0.000 1.185 48 P CA 0.113 63.237 63.100 0.040 0.000 0.763 48 P CB 0.390 32.263 31.700 0.288 0.000 0.776 49 E N 2.426 122.600 120.200 -0.044 0.000 2.339 49 E HA -0.278 4.072 4.350 0.000 0.000 0.201 49 E C 1.697 178.230 176.600 -0.111 0.000 1.015 49 E CA 1.168 57.530 56.400 -0.063 0.000 0.841 49 E CB 0.030 29.693 29.700 -0.062 0.000 0.754 49 E HN 0.357 nan 8.360 nan 0.000 0.508 50 Q N -1.057 118.606 119.800 -0.228 0.000 2.187 50 Q HA -0.110 4.230 4.340 0.000 0.000 0.199 50 Q C 1.302 176.995 176.000 -0.511 0.000 0.957 50 Q CA 1.206 56.739 55.803 -0.450 0.000 0.857 50 Q CB -0.294 28.003 28.738 -0.734 0.000 0.929 50 Q HN 0.651 nan 8.270 nan 0.000 0.453 51 Y N -0.597 119.714 120.300 0.018 0.000 2.444 51 Y HA 0.423 4.973 4.550 -0.000 0.000 0.249 51 Y C 2.164 178.109 175.900 0.076 0.000 1.134 51 Y CA -0.334 57.793 58.100 0.044 0.000 1.261 51 Y CB 0.141 38.634 38.460 0.056 0.000 1.143 51 Y HN 0.135 nan 8.280 nan 0.000 0.523 52 R N 0.134 120.731 120.500 0.161 0.000 2.132 52 R HA -0.212 4.128 4.340 0.000 0.000 0.233 52 R C 1.805 178.238 176.300 0.222 0.000 1.125 52 R CA 2.069 58.264 56.100 0.158 0.000 0.914 52 R CB -0.441 29.894 30.300 0.057 0.000 0.845 52 R HN 0.260 nan 8.270 nan 0.000 0.431 53 M N 0.326 120.027 119.600 0.169 0.000 2.159 53 M HA -0.093 4.387 4.480 0.000 0.000 0.263 53 M C 2.271 178.732 176.300 0.269 0.000 1.063 53 M CA 1.650 57.101 55.300 0.252 0.000 1.110 53 M CB -1.343 31.350 32.600 0.155 0.000 1.374 53 M HN 0.205 nan 8.290 nan 0.000 0.411 54 T N 1.832 116.497 114.554 0.184 0.000 2.544 54 T HA -0.172 4.178 4.350 0.000 0.000 0.264 54 T C 2.007 176.809 174.700 0.171 0.000 1.096 54 T CA 1.817 64.006 62.100 0.148 0.000 1.181 54 T CB -0.480 68.472 68.868 0.141 0.000 0.864 54 T HN 0.306 nan 8.240 nan 0.000 0.415 55 I N -0.708 119.993 120.570 0.218 0.000 2.091 55 I HA -0.224 3.947 4.170 0.000 0.000 0.239 55 I C 2.413 178.719 176.117 0.315 0.000 1.061 55 I CA 1.808 63.270 61.300 0.270 0.000 1.317 55 I CB -0.441 37.764 38.000 0.343 0.000 1.031 55 I HN 0.371 nan 8.210 nan 0.000 0.401 56 W N 2.112 123.510 121.300 0.162 0.000 2.317 56 W HA -0.313 4.347 4.660 0.001 0.000 0.318 56 W C 2.839 179.422 176.519 0.106 0.000 1.227 56 W CA 2.091 59.511 57.345 0.124 0.000 1.269 56 W CB -0.324 29.189 29.460 0.089 0.000 1.155 56 W HN -0.056 nan 8.180 nan 0.000 0.484 57 R N 0.652 121.234 120.500 0.138 0.000 2.094 57 R HA -0.104 4.236 4.340 0.000 0.000 0.239 57 R C 2.487 178.715 176.300 -0.119 0.000 1.137 57 R CA 2.509 58.565 56.100 -0.075 0.000 0.943 57 R CB -1.643 28.728 30.300 0.118 0.000 0.850 57 R HN 0.294 nan 8.270 nan 0.000 0.433 58 G N 0.414 109.249 108.800 0.059 0.000 2.469 58 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 58 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 58 G C 1.500 176.475 174.900 0.125 0.000 1.150 58 G CA 1.158 46.370 45.100 0.186 0.000 0.763 58 G HN 0.365 nan 8.290 nan 0.000 0.561 59 L N -0.487 120.746 121.223 0.017 0.000 2.201 59 L HA -0.053 4.287 4.340 0.000 0.000 0.212 59 L C 3.018 179.705 176.870 -0.304 0.000 1.105 59 L CA 0.712 55.415 54.840 -0.229 0.000 0.775 59 L CB -0.266 41.671 42.059 -0.204 0.000 0.913 59 L HN 0.166 nan 8.230 nan 0.000 0.440 60 Q N 0.158 119.709 119.800 -0.416 0.000 2.084 60 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 60 Q C 1.790 177.635 176.000 -0.258 0.000 0.978 60 Q CA 1.455 56.996 55.803 -0.436 0.000 0.844 60 Q CB -0.241 28.109 28.738 -0.648 0.000 0.898 60 Q HN 0.400 nan 8.270 nan 0.000 0.426 61 D N -0.571 119.713 120.400 -0.193 0.000 2.221 61 D HA -0.104 4.537 4.640 0.000 0.000 0.204 61 D C 0.887 177.109 176.300 -0.130 0.000 0.982 61 D CA 0.981 54.909 54.000 -0.120 0.000 0.857 61 D CB -0.245 40.521 40.800 -0.055 0.000 0.934 61 D HN 0.210 nan 8.370 nan 0.000 0.475 62 L N 0.000 121.116 121.223 -0.178 0.000 2.949 62 L HA 0.000 4.340 4.340 0.000 0.000 0.249 62 L CA 0.000 54.717 54.840 -0.206 0.000 0.813 62 L CB 0.000 41.900 42.059 -0.265 0.000 0.961 62 L HN 0.000 nan 8.230 nan 0.000 0.502