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 2j1k_1_O DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADXXXVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHLVVL V 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.613 174.600 0.022 0.000 1.055 19 S CA 0.000 58.207 58.200 0.012 0.000 1.107 19 S CB 0.000 63.204 63.200 0.007 0.000 0.593 20 L N 3.903 125.138 121.223 0.020 0.000 2.562 20 L HA 0.433 4.773 4.340 0.000 0.000 0.271 20 L C -0.005 176.879 176.870 0.024 0.000 1.167 20 L CA 0.687 55.546 54.840 0.032 0.000 0.917 20 L CB 0.105 42.164 42.059 -0.001 0.000 1.187 20 L HN 0.847 nan 8.230 nan 0.000 0.482 21 S N 5.157 120.891 115.700 0.055 0.000 2.546 21 S HA 0.627 5.097 4.470 0.000 0.000 0.274 21 S C -0.701 173.946 174.600 0.078 0.000 1.121 21 S CA -0.994 57.231 58.200 0.041 0.000 0.887 21 S CB 1.654 64.872 63.200 0.030 0.000 1.094 21 S HN 0.483 nan 8.310 nan 0.000 0.474 22 I N 2.107 122.706 120.570 0.048 0.000 2.428 22 I HA 0.304 4.474 4.170 0.000 0.000 0.296 22 I C 0.126 176.268 176.117 0.042 0.000 0.985 22 I CA -0.581 60.758 61.300 0.064 0.000 1.260 22 I CB 1.901 39.910 38.000 0.015 0.000 1.389 22 I HN 0.668 nan 8.210 nan 0.000 0.484 23 T N 3.484 118.068 114.554 0.049 0.000 2.779 23 T HA 0.124 4.474 4.350 0.000 0.000 0.296 23 T C 0.042 174.760 174.700 0.029 0.000 0.938 23 T CA -0.091 62.030 62.100 0.035 0.000 1.119 23 T CB 0.199 69.087 68.868 0.034 0.000 0.891 23 T HN 0.816 nan 8.240 nan 0.000 0.526 24 T N 4.625 119.192 114.554 0.022 0.000 3.389 24 T HA -0.076 4.274 4.350 0.000 0.000 0.422 24 T C -1.865 172.840 174.700 0.008 0.000 0.767 24 T CA -0.191 61.920 62.100 0.019 0.000 2.199 24 T CB -0.783 68.101 68.868 0.027 0.000 1.700 24 T HN 0.523 nan 8.240 nan 0.000 0.698 25 P HA 0.253 nan 4.420 nan 0.000 0.252 25 P C 0.154 177.438 177.300 -0.028 0.000 1.265 25 P CA 0.865 63.952 63.100 -0.021 0.000 0.775 25 P CB 0.350 32.038 31.700 -0.021 0.000 1.128 26 E N -0.057 120.136 120.200 -0.011 0.000 2.349 26 E HA 0.339 4.689 4.350 0.000 0.000 0.290 26 E C -1.389 175.219 176.600 0.013 0.000 0.901 26 E CA -0.399 55.996 56.400 -0.008 0.000 0.800 26 E CB 1.315 31.033 29.700 0.029 0.000 1.303 26 E HN -0.105 nan 8.360 nan 0.000 0.397 27 E N 2.944 123.141 120.200 -0.005 0.000 2.393 27 E HA 0.505 4.855 4.350 0.000 0.000 0.273 27 E C -1.086 175.559 176.600 0.076 0.000 0.918 27 E CA -1.187 55.233 56.400 0.035 0.000 0.773 27 E CB 2.476 32.189 29.700 0.021 0.000 1.275 27 E HN 0.507 nan 8.360 nan 0.000 0.451 28 M N 2.679 122.343 119.600 0.107 0.000 2.311 28 M HA 0.513 4.993 4.480 0.000 0.000 0.325 28 M C -1.824 174.521 176.300 0.075 0.000 1.061 28 M CA -0.426 54.953 55.300 0.130 0.000 0.957 28 M CB 0.999 33.682 32.600 0.139 0.000 1.646 28 M HN 0.462 nan 8.290 nan 0.000 0.434 29 I N 4.143 124.750 120.570 0.062 0.000 2.418 29 I HA 0.331 4.501 4.170 0.000 0.000 0.287 29 I C -0.762 175.374 176.117 0.031 0.000 1.008 29 I CA -0.457 60.863 61.300 0.032 0.000 1.104 29 I CB 1.958 39.957 38.000 -0.002 0.000 1.264 29 I HN 0.662 nan 8.210 nan 0.000 0.438 30 E N 6.784 127.001 120.200 0.028 0.000 2.156 30 E HA 0.500 4.850 4.350 0.000 0.000 0.279 30 E C -0.892 175.716 176.600 0.014 0.000 0.965 30 E CA -0.936 55.479 56.400 0.024 0.000 0.789 30 E CB 1.833 31.548 29.700 0.026 0.000 1.098 30 E HN 0.266 nan 8.360 nan 0.000 0.397 31 K N 0.843 121.248 120.400 0.009 0.000 2.482 31 K HA 0.561 4.881 4.320 0.000 0.000 0.257 31 K C -0.845 175.758 176.600 0.005 0.000 0.969 31 K CA -0.941 55.348 56.287 0.002 0.000 0.842 31 K CB 2.214 34.708 32.500 -0.011 0.000 1.359 31 K HN 0.550 nan 8.250 nan 0.000 0.441 32 A N 1.688 124.510 122.820 0.004 0.000 2.371 32 A HA 0.201 4.521 4.320 0.000 0.000 0.257 32 A C 0.308 177.895 177.584 0.005 0.000 1.089 32 A CA -0.193 51.847 52.037 0.006 0.000 0.794 32 A CB 0.297 19.300 19.000 0.005 0.000 1.029 32 A HN 0.542 nan 8.150 nan 0.000 0.488 33 K N 0.850 121.255 120.400 0.009 0.000 2.489 33 K HA 0.199 4.519 4.320 0.000 0.000 0.278 33 K C 1.172 177.776 176.600 0.007 0.000 1.000 33 K CA 1.451 57.744 56.287 0.010 0.000 1.012 33 K CB -0.002 32.506 32.500 0.013 0.000 0.903 33 K HN 1.726 nan 8.250 nan 0.000 0.485 34 G N 3.194 111.998 108.800 0.006 0.000 2.299 34 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 34 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 34 G C 0.040 174.941 174.900 0.001 0.000 1.027 34 G CA 0.173 45.276 45.100 0.005 0.000 0.619 34 G HN 0.667 nan 8.290 nan 0.000 0.513 35 E N 1.154 121.353 120.200 -0.002 0.000 2.391 35 E HA 0.444 4.794 4.350 0.000 0.000 0.255 35 E C 0.643 177.235 176.600 -0.014 0.000 1.187 35 E CA 0.665 57.062 56.400 -0.005 0.000 0.941 35 E CB 0.698 30.395 29.700 -0.005 0.000 1.010 35 E HN 0.570 nan 8.360 nan 0.000 0.458 36 T N -2.412 112.133 114.554 -0.016 0.000 2.794 36 T HA 0.603 4.953 4.350 0.000 0.000 0.280 36 T C -0.323 174.351 174.700 -0.042 0.000 0.987 36 T CA -0.954 61.126 62.100 -0.033 0.000 0.993 36 T CB 1.258 70.115 68.868 -0.017 0.000 0.939 36 T HN 0.425 nan 8.240 nan 0.000 0.449 37 A N 3.814 126.578 122.820 -0.093 0.000 2.309 37 A HA 0.489 4.809 4.320 0.000 0.000 0.290 37 A C -0.658 176.860 177.584 -0.111 0.000 1.206 37 A CA -0.728 51.242 52.037 -0.111 0.000 0.850 37 A CB -0.134 18.745 19.000 -0.200 0.000 1.118 37 A HN 0.947 nan 8.150 nan 0.000 0.523 38 Y N 4.079 124.285 120.300 -0.156 0.000 2.477 38 Y HA 0.487 5.037 4.550 -0.000 0.000 0.349 38 Y C -0.659 175.155 175.900 -0.143 0.000 0.977 38 Y CA -0.709 57.301 58.100 -0.149 0.000 1.214 38 Y CB 0.456 38.866 38.460 -0.082 0.000 1.124 38 Y HN 0.522 nan 8.280 nan 0.000 0.521 39 L N 10.127 130.978 121.223 -0.621 0.000 2.270 39 L HA 0.392 4.732 4.340 0.000 0.000 0.286 39 L C -2.358 174.206 176.870 -0.510 0.000 1.059 39 L CA -2.060 52.482 54.840 -0.498 0.000 0.839 39 L CB 0.653 42.367 42.059 -0.575 0.000 1.221 39 L HN 0.529 nan 8.230 nan 0.000 0.431 40 P HA 0.102 nan 4.420 nan 0.000 0.280 40 P C -0.684 176.661 177.300 0.075 0.000 1.244 40 P CA -0.429 62.498 63.100 -0.289 0.000 0.784 40 P CB 1.160 32.800 31.700 -0.100 0.000 0.913 41 c N 5.332 124.035 118.600 0.172 0.000 3.362 41 c HA 0.305 4.875 4.570 0.000 0.000 0.276 41 c C -0.550 173.677 174.090 0.229 0.000 1.102 41 c CA -0.627 55.827 56.329 0.208 0.000 1.361 41 c CB -0.596 42.072 42.510 0.263 0.000 1.822 41 c HN 0.455 nan 8.230 nan 0.000 0.538 42 K N 3.757 124.244 120.400 0.144 0.000 2.159 42 K HA 0.702 5.022 4.320 0.000 0.000 0.266 42 K C -0.709 175.955 176.600 0.107 0.000 0.975 42 K CA -0.180 56.143 56.287 0.059 0.000 0.865 42 K CB 1.712 34.216 32.500 0.007 0.000 1.087 42 K HN 0.636 nan 8.250 nan 0.000 0.446 43 F N -1.687 118.260 119.950 -0.005 0.000 2.588 43 F HA 0.569 5.096 4.527 -0.000 0.000 0.314 43 F C -0.565 175.226 175.800 -0.014 0.000 1.069 43 F CA -0.968 57.021 58.000 -0.018 0.000 0.931 43 F CB 1.581 40.561 39.000 -0.034 0.000 1.260 43 F HN 0.153 nan 8.300 nan 0.000 0.465 44 T N 3.454 118.100 114.554 0.153 0.000 2.824 44 T HA 0.622 4.972 4.350 0.000 0.000 0.282 44 T C -0.454 174.329 174.700 0.139 0.000 0.993 44 T CA -0.575 61.569 62.100 0.072 0.000 0.967 44 T CB 1.495 70.382 68.868 0.031 0.000 0.960 44 T HN 0.568 nan 8.240 nan 0.000 0.441 45 L N 1.840 123.135 121.223 0.119 0.000 2.375 45 L HA 0.673 5.013 4.340 0.000 0.000 0.268 45 L C 0.736 177.642 176.870 0.060 0.000 1.058 45 L CA -0.825 54.083 54.840 0.115 0.000 0.803 45 L CB 1.587 43.724 42.059 0.129 0.000 1.212 45 L HN 0.592 nan 8.230 nan 0.000 0.451 46 S N 1.072 116.800 115.700 0.047 0.000 2.654 46 S HA 0.427 4.897 4.470 0.000 0.000 0.283 46 S C -1.610 173.006 174.600 0.026 0.000 1.180 46 S CA -1.498 56.719 58.200 0.029 0.000 1.021 46 S CB 1.251 64.464 63.200 0.021 0.000 1.018 46 S HN 0.452 nan 8.310 nan 0.000 0.532 47 P HA -0.152 nan 4.420 nan 0.000 0.219 47 P C 1.007 178.316 177.300 0.015 0.000 1.146 47 P CA 1.227 64.338 63.100 0.017 0.000 0.808 47 P CB -0.173 31.535 31.700 0.012 0.000 0.779 48 E N 0.061 120.268 120.200 0.013 0.000 2.347 48 E HA -0.105 4.245 4.350 0.000 0.000 0.196 48 E C -0.039 176.567 176.600 0.010 0.000 1.008 48 E CA 0.367 56.772 56.400 0.010 0.000 0.852 48 E CB -0.707 28.996 29.700 0.006 0.000 0.783 48 E HN 0.124 nan 8.360 nan 0.000 0.505 49 D N 2.186 122.595 120.400 0.015 0.000 2.545 49 D HA 0.019 4.659 4.640 0.000 0.000 0.227 49 D C 0.409 176.721 176.300 0.019 0.000 1.150 49 D CA 0.210 54.219 54.000 0.015 0.000 1.046 49 D CB 0.835 41.649 40.800 0.023 0.000 1.098 49 D HN 0.220 nan 8.370 nan 0.000 0.502 50 Q N 0.163 119.971 119.800 0.013 0.000 2.319 50 Q HA 0.121 4.461 4.340 0.000 0.000 0.209 50 Q C 1.113 177.121 176.000 0.014 0.000 0.884 50 Q CA -0.103 55.709 55.803 0.016 0.000 0.938 50 Q CB 0.949 29.694 28.738 0.012 0.000 1.098 50 Q HN 0.354 nan 8.270 nan 0.000 0.517 51 G N 2.756 111.561 108.800 0.008 0.000 2.651 51 G HA2 0.215 4.175 3.960 0.000 0.000 0.260 51 G HA3 0.215 4.175 3.960 0.000 0.000 0.260 51 G C -2.367 172.542 174.900 0.014 0.000 1.216 51 G CA -0.684 44.420 45.100 0.006 0.000 0.913 51 G HN 0.001 nan 8.290 nan 0.000 0.535 52 P HA 0.142 nan 4.420 nan 0.000 0.275 52 P C -0.396 176.922 177.300 0.031 0.000 1.227 52 P CA -0.586 62.531 63.100 0.028 0.000 0.781 52 P CB 1.294 33.005 31.700 0.019 0.000 0.906 53 L N 3.159 124.423 121.223 0.069 0.000 2.410 53 L HA 0.268 4.608 4.340 0.000 0.000 0.273 53 L C -0.075 176.858 176.870 0.106 0.000 1.152 53 L CA 0.927 55.812 54.840 0.074 0.000 0.855 53 L CB -0.567 41.584 42.059 0.153 0.000 1.129 53 L HN 0.288 nan 8.230 nan 0.000 0.463 54 D N 5.274 125.693 120.400 0.033 0.000 2.336 54 D HA 0.389 5.029 4.640 0.000 0.000 0.248 54 D C -1.033 175.268 176.300 0.003 0.000 1.326 54 D CA -0.114 53.907 54.000 0.037 0.000 0.973 54 D CB 0.487 41.282 40.800 -0.009 0.000 1.255 54 D HN 0.406 nan 8.370 nan 0.000 0.558 55 I N 1.741 122.367 120.570 0.093 0.000 2.603 55 I HA 0.503 4.673 4.170 0.000 0.000 0.300 55 I C -0.130 176.088 176.117 0.169 0.000 1.017 55 I CA -0.861 60.478 61.300 0.065 0.000 1.098 55 I CB 2.302 40.347 38.000 0.074 0.000 1.279 55 I HN 0.217 nan 8.210 nan 0.000 0.437 56 E N 4.391 124.639 120.200 0.080 0.000 2.311 56 E HA 0.315 4.665 4.350 0.000 0.000 0.281 56 E C -2.172 174.437 176.600 0.016 0.000 0.905 56 E CA -0.588 55.876 56.400 0.107 0.000 0.778 56 E CB 1.413 31.114 29.700 0.003 0.000 1.240 56 E HN 0.421 nan 8.360 nan 0.000 0.410 57 W N 4.499 125.841 121.300 0.069 0.000 2.496 57 W HA 0.565 5.225 4.660 0.000 0.000 0.327 57 W C -0.547 175.946 176.519 -0.043 0.000 1.086 57 W CA -0.364 56.989 57.345 0.013 0.000 1.222 57 W CB 1.141 30.598 29.460 -0.006 0.000 1.304 57 W HN 0.371 nan 8.180 nan 0.000 0.547 58 L N 4.104 125.421 121.223 0.157 0.000 2.350 58 L HA 0.643 4.983 4.340 0.000 0.000 0.260 58 L C -0.855 175.958 176.870 -0.095 0.000 1.015 58 L CA -1.239 53.595 54.840 -0.010 0.000 0.821 58 L CB 2.148 44.169 42.059 -0.063 0.000 1.370 58 L HN 0.340 nan 8.230 nan 0.000 0.416 59 I N 0.156 120.547 120.570 -0.298 0.000 2.509 59 I HA 0.427 4.597 4.170 0.000 0.000 0.293 59 I C -0.703 175.205 176.117 -0.349 0.000 1.020 59 I CA -0.018 60.963 61.300 -0.531 0.000 1.088 59 I CB 1.948 39.431 38.000 -0.861 0.000 1.267 59 I HN 0.526 nan 8.210 nan 0.000 0.430 60 S N 8.549 124.075 115.700 -0.290 0.000 2.528 60 S HA 0.446 4.916 4.470 0.000 0.000 0.303 60 S C -2.513 172.001 174.600 -0.143 0.000 1.123 60 S CA -1.110 56.997 58.200 -0.156 0.000 1.138 60 S CB 0.811 63.962 63.200 -0.082 0.000 0.984 60 S HN 0.424 nan 8.310 nan 0.000 0.474 61 P HA 0.274 nan 4.420 nan 0.000 0.275 61 P C 0.415 177.710 177.300 -0.009 0.000 1.228 61 P CA -0.401 62.666 63.100 -0.055 0.000 0.786 61 P CB 0.765 32.478 31.700 0.022 0.000 0.927 62 A N 2.099 124.925 122.820 0.011 0.000 2.015 62 A HA -0.085 4.235 4.320 0.000 0.000 0.219 62 A C 0.941 178.539 177.584 0.023 0.000 1.163 62 A CA 1.016 53.065 52.037 0.020 0.000 0.646 62 A CB -1.027 17.991 19.000 0.029 0.000 0.806 62 A HN 0.470 nan 8.150 nan 0.000 0.448 68 D N 2.194 122.558 120.400 -0.061 0.000 2.803 68 D HA -0.155 4.485 4.640 0.000 0.000 0.233 68 D C 0.132 176.396 176.300 -0.060 0.000 1.182 68 D CA 1.058 55.018 54.000 -0.067 0.000 0.726 68 D CB -0.371 40.398 40.800 -0.051 0.000 0.987 68 D HN 0.675 nan 8.370 nan 0.000 0.412 69 Q N -0.046 119.704 119.800 -0.084 0.000 2.340 69 Q HA 0.411 4.751 4.340 0.000 0.000 0.259 69 Q C 0.357 176.300 176.000 -0.094 0.000 0.964 69 Q CA -0.800 54.974 55.803 -0.048 0.000 0.900 69 Q CB 1.992 30.737 28.738 0.011 0.000 1.228 69 Q HN 0.099 nan 8.270 nan 0.000 0.449 70 V N 4.725 124.602 119.914 -0.061 0.000 2.694 70 V HA -0.084 4.036 4.120 0.000 0.000 0.306 70 V C 1.574 177.679 176.094 0.018 0.000 1.054 70 V CA 0.871 63.125 62.300 -0.077 0.000 1.161 70 V CB 0.078 31.749 31.823 -0.254 0.000 0.916 70 V HN 0.795 nan 8.190 nan 0.000 0.490 71 I N 2.753 123.361 120.570 0.063 0.000 3.718 71 I HA 0.533 4.704 4.170 0.000 0.000 0.297 71 I C 0.517 176.779 176.117 0.242 0.000 1.220 71 I CA 0.632 62.016 61.300 0.140 0.000 1.381 71 I CB 0.808 38.817 38.000 0.015 0.000 1.238 71 I HN 0.481 nan 8.210 nan 0.000 0.448 72 I N 1.625 122.333 120.570 0.230 0.000 2.787 72 I HA 0.442 4.612 4.170 0.000 0.000 0.294 72 I C -2.020 174.339 176.117 0.404 0.000 1.365 72 I CA -0.713 60.761 61.300 0.290 0.000 1.029 72 I CB 2.532 40.530 38.000 -0.003 0.000 1.313 72 I HN 0.050 nan 8.210 nan 0.000 0.431 73 L N 6.187 127.734 121.223 0.541 0.000 2.370 73 L HA 0.503 4.843 4.340 0.000 0.000 0.266 73 L C -1.631 175.644 176.870 0.676 0.000 1.002 73 L CA -0.881 54.286 54.840 0.544 0.000 0.818 73 L CB 2.118 44.408 42.059 0.385 0.000 1.325 73 L HN 0.516 nan 8.230 nan 0.000 0.418 74 Y N 2.014 122.531 120.300 0.361 0.000 2.338 74 Y HA 0.589 5.139 4.550 0.000 0.000 0.328 74 Y C -0.453 175.527 175.900 0.134 0.000 0.965 74 Y CA -0.385 57.806 58.100 0.152 0.000 1.208 74 Y CB 1.623 39.973 38.460 -0.183 0.000 1.132 74 Y HN 0.619 nan 8.280 nan 0.000 0.469 75 S N 3.044 118.678 115.700 -0.110 0.000 2.536 75 S HA 0.603 5.073 4.470 0.000 0.000 0.271 75 S C 0.128 174.627 174.600 -0.168 0.000 1.134 75 S CA -0.430 57.713 58.200 -0.094 0.000 0.897 75 S CB 1.316 64.541 63.200 0.042 0.000 1.094 75 S HN 1.728 nan 8.310 nan 0.000 0.473 76 G N 1.895 110.599 108.800 -0.161 0.000 2.246 76 G HA2 -0.148 3.812 3.960 0.000 0.000 0.273 76 G HA3 -0.148 3.812 3.960 0.000 0.000 0.273 76 G C 0.048 174.833 174.900 -0.192 0.000 1.055 76 G CA 0.315 45.351 45.100 -0.107 0.000 0.851 76 G HN 1.425 nan 8.290 nan 0.000 0.500 77 D N -1.718 118.440 120.400 -0.402 0.000 2.945 77 D HA -0.152 4.488 4.640 0.000 0.000 0.225 77 D C 0.664 176.735 176.300 -0.382 0.000 1.158 77 D CA 2.092 55.879 54.000 -0.355 0.000 0.805 77 D CB -0.704 40.070 40.800 -0.043 0.000 1.098 77 D HN 0.865 nan 8.370 nan 0.000 0.426 78 K N -0.263 119.803 120.400 -0.556 0.000 2.426 78 K HA 0.637 4.957 4.320 0.000 0.000 0.251 78 K C -0.177 176.157 176.600 -0.444 0.000 0.941 78 K CA -0.826 55.216 56.287 -0.407 0.000 0.808 78 K CB 2.235 34.520 32.500 -0.359 0.000 1.265 78 K HN -0.058 nan 8.250 nan 0.000 0.432 79 I N 2.926 123.291 120.570 -0.342 0.000 2.336 79 I HA 0.294 4.464 4.170 0.000 0.000 0.292 79 I C -1.073 174.849 176.117 -0.326 0.000 0.991 79 I CA -0.791 60.477 61.300 -0.052 0.000 1.227 79 I CB 0.642 38.774 38.000 0.221 0.000 1.366 79 I HN 0.440 nan 8.210 nan 0.000 0.466 80 Y N 4.097 124.558 120.300 0.268 0.000 2.331 80 Y HA 0.297 4.847 4.550 0.000 0.000 0.334 80 Y C 0.073 176.157 175.900 0.306 0.000 0.960 80 Y CA -0.984 57.254 58.100 0.229 0.000 1.130 80 Y CB 1.188 39.818 38.460 0.284 0.000 1.164 80 Y HN 0.580 nan 8.280 nan 0.000 0.458 81 D N -0.997 119.538 120.400 0.225 0.000 2.636 81 D HA 0.115 4.755 4.640 0.000 0.000 0.270 81 D C -0.905 175.426 176.300 0.051 0.000 1.430 81 D CA -0.281 53.837 54.000 0.195 0.000 0.796 81 D CB -0.226 40.657 40.800 0.139 0.000 1.117 81 D HN 0.429 nan 8.370 nan 0.000 0.480 82 D N 0.201 120.480 120.400 -0.200 0.000 2.736 82 D HA 0.223 4.863 4.640 0.000 0.000 0.293 82 D C -0.330 175.760 176.300 -0.349 0.000 1.241 82 D CA -0.341 53.536 54.000 -0.205 0.000 0.965 82 D CB 0.238 40.935 40.800 -0.170 0.000 0.992 82 D HN 0.117 nan 8.370 nan 0.000 0.510 83 Y N -0.714 119.661 120.300 0.125 0.000 2.701 83 Y HA 0.198 4.748 4.550 0.000 0.000 0.275 83 Y C -0.033 175.967 175.900 0.168 0.000 1.133 83 Y CA -0.339 57.840 58.100 0.132 0.000 1.241 83 Y CB 0.356 38.901 38.460 0.142 0.000 1.389 83 Y HN 0.109 nan 8.280 nan 0.000 0.486 84 Y N 3.343 123.756 120.300 0.190 0.000 2.478 84 Y HA 0.390 4.940 4.550 0.000 0.000 0.329 84 Y C -2.092 173.849 175.900 0.069 0.000 0.967 84 Y CA -3.715 54.452 58.100 0.111 0.000 1.255 84 Y CB 1.184 39.704 38.460 0.100 0.000 1.103 84 Y HN -0.067 nan 8.280 nan 0.000 0.497 85 P HA -0.176 nan 4.420 nan 0.000 0.216 85 P C 0.966 178.171 177.300 -0.159 0.000 1.150 85 P CA 1.664 64.675 63.100 -0.148 0.000 0.843 85 P CB 0.508 32.111 31.700 -0.162 0.000 0.787 86 D N -1.269 118.929 120.400 -0.338 0.000 2.263 86 D HA -0.053 4.587 4.640 0.000 0.000 0.208 86 D C 1.517 177.843 176.300 0.044 0.000 0.971 86 D CA 0.869 54.775 54.000 -0.157 0.000 0.867 86 D CB -0.276 40.406 40.800 -0.197 0.000 0.929 86 D HN 0.238 nan 8.370 nan 0.000 0.492 87 L N -0.106 121.209 121.223 0.153 0.000 2.667 87 L HA 0.103 4.443 4.340 0.000 0.000 0.232 87 L C 0.530 177.466 176.870 0.110 0.000 1.138 87 L CA -0.424 54.529 54.840 0.189 0.000 0.921 87 L CB 0.300 42.540 42.059 0.301 0.000 1.180 87 L HN -0.242 nan 8.230 nan 0.000 0.487 88 K N 1.451 121.894 120.400 0.071 0.000 2.404 88 K HA 0.034 4.354 4.320 0.000 0.000 0.271 88 K C 1.183 177.809 176.600 0.044 0.000 1.130 88 K CA 1.176 57.491 56.287 0.047 0.000 1.181 88 K CB -0.326 32.184 32.500 0.017 0.000 0.840 88 K HN 0.286 nan 8.250 nan 0.000 0.483 89 G N 3.810 112.640 108.800 0.049 0.000 2.179 89 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 89 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 89 G C 0.913 175.857 174.900 0.073 0.000 0.977 89 G CA 0.569 45.699 45.100 0.050 0.000 0.641 89 G HN 0.649 nan 8.290 nan 0.000 0.533 90 R N -1.051 119.492 120.500 0.071 0.000 2.373 90 R HA 0.422 4.762 4.340 0.000 0.000 0.221 90 R C 0.438 176.739 176.300 0.002 0.000 0.893 90 R CA 0.527 56.663 56.100 0.059 0.000 1.049 90 R CB 0.987 31.309 30.300 0.038 0.000 1.119 90 R HN 0.300 nan 8.270 nan 0.000 0.535 91 V N 2.774 122.683 119.914 -0.009 0.000 2.483 91 V HA 0.369 4.489 4.120 0.000 0.000 0.295 91 V C -0.415 175.613 176.094 -0.111 0.000 1.035 91 V CA -0.700 61.497 62.300 -0.171 0.000 0.896 91 V CB 1.441 33.167 31.823 -0.163 0.000 0.986 91 V HN 0.321 nan 8.190 nan 0.000 0.447 92 H N 2.199 121.129 119.070 -0.234 0.000 3.094 92 H HA 0.431 4.987 4.556 0.000 0.000 0.346 92 H C -1.653 173.538 175.328 -0.228 0.000 1.238 92 H CA -0.934 54.999 56.048 -0.192 0.000 1.209 92 H CB 0.855 30.589 29.762 -0.047 0.000 1.911 92 H HN 0.348 nan 8.280 nan 0.000 0.540 93 F N 1.838 121.853 119.950 0.108 0.000 2.529 93 F HA 0.063 4.590 4.527 -0.000 0.000 0.365 93 F C 2.092 177.979 175.800 0.145 0.000 1.102 93 F CA 0.898 58.945 58.000 0.078 0.000 1.271 93 F CB 1.255 40.323 39.000 0.114 0.000 1.120 93 F HN 0.737 nan 8.300 nan 0.000 0.579 94 T N -2.189 112.552 114.554 0.313 0.000 3.031 94 T HA 0.007 4.357 4.350 0.000 0.000 0.254 94 T C 1.031 175.854 174.700 0.205 0.000 1.060 94 T CA 0.271 62.531 62.100 0.267 0.000 1.135 94 T CB -0.151 68.898 68.868 0.302 0.000 0.896 94 T HN 0.417 nan 8.240 nan 0.000 0.472 95 S N 1.964 117.778 115.700 0.190 0.000 2.564 95 S HA 0.179 4.649 4.470 0.000 0.000 0.278 95 S C 1.182 175.828 174.600 0.076 0.000 1.333 95 S CA -0.363 57.898 58.200 0.103 0.000 1.048 95 S CB 0.455 63.688 63.200 0.055 0.000 0.900 95 S HN 0.638 nan 8.310 nan 0.000 0.505 96 N N 3.442 122.170 118.700 0.046 0.000 2.109 96 N HA -0.040 4.700 4.740 0.000 0.000 0.188 96 N C 0.052 175.572 175.510 0.015 0.000 1.034 96 N CA 0.701 53.772 53.050 0.036 0.000 0.846 96 N CB -0.197 38.305 38.487 0.026 0.000 1.010 96 N HN 0.538 nan 8.380 nan 0.000 0.425 97 D N -0.333 120.064 120.400 -0.005 0.000 2.524 97 D HA 0.116 4.756 4.640 0.000 0.000 0.222 97 D C 0.532 176.790 176.300 -0.069 0.000 1.142 97 D CA -0.301 53.684 54.000 -0.024 0.000 0.973 97 D CB 0.268 41.057 40.800 -0.020 0.000 1.025 97 D HN 0.287 nan 8.370 nan 0.000 0.519 98 L N 2.710 123.860 121.223 -0.123 0.000 2.201 98 L HA -0.088 4.252 4.340 0.000 0.000 0.212 98 L C 1.532 178.287 176.870 -0.191 0.000 1.105 98 L CA 1.184 55.885 54.840 -0.232 0.000 0.775 98 L CB 0.145 41.887 42.059 -0.528 0.000 0.913 98 L HN 0.116 nan 8.230 nan 0.000 0.440 99 K N -0.216 120.111 120.400 -0.122 0.000 2.365 99 K HA -0.053 4.267 4.320 0.000 0.000 0.199 99 K C 1.986 178.575 176.600 -0.018 0.000 1.045 99 K CA 1.138 57.430 56.287 0.008 0.000 0.962 99 K CB -0.233 32.302 32.500 0.058 0.000 0.759 99 K HN 0.455 nan 8.250 nan 0.000 0.469 100 S N -0.488 115.150 115.700 -0.104 0.000 2.555 100 S HA 0.077 4.547 4.470 0.000 0.000 0.230 100 S C 1.348 175.752 174.600 -0.326 0.000 0.978 100 S CA 0.418 58.530 58.200 -0.146 0.000 0.934 100 S CB 0.044 63.180 63.200 -0.107 0.000 0.766 100 S HN 0.398 nan 8.310 nan 0.000 0.533 101 G N 0.240 108.657 108.800 -0.638 0.000 2.174 101 G HA2 -0.041 3.919 3.960 0.000 0.000 0.140 101 G HA3 -0.041 3.919 3.960 0.000 0.000 0.140 101 G C -0.648 173.582 174.900 -1.117 0.000 1.031 101 G CA -0.077 44.187 45.100 -1.394 0.000 0.728 101 G HN 0.464 nan 8.290 nan 0.000 0.496 102 D N 0.620 120.701 120.400 -0.531 0.000 2.375 102 D HA 0.640 5.280 4.640 0.000 0.000 0.259 102 D C 0.851 177.224 176.300 0.122 0.000 1.235 102 D CA 0.258 54.191 54.000 -0.111 0.000 0.924 102 D CB 0.701 41.473 40.800 -0.046 0.000 1.143 102 D HN 0.369 nan 8.370 nan 0.000 0.529 103 A N 2.141 125.173 122.820 0.354 0.000 2.370 103 A HA 0.261 4.581 4.320 0.000 0.000 0.238 103 A C 0.749 178.752 177.584 0.699 0.000 1.289 103 A CA -0.288 52.032 52.037 0.473 0.000 0.885 103 A CB -0.082 19.189 19.000 0.452 0.000 0.961 103 A HN 0.354 nan 8.150 nan 0.000 0.499 104 S N 0.497 116.454 115.700 0.428 0.000 2.572 104 S HA 0.453 4.923 4.470 0.000 0.000 0.279 104 S C 0.203 174.855 174.600 0.087 0.000 1.341 104 S CA 0.066 58.399 58.200 0.222 0.000 1.043 104 S CB 0.456 63.635 63.200 -0.035 0.000 0.887 104 S HN 0.603 nan 8.310 nan 0.000 0.516 105 I N -0.453 119.875 120.570 -0.403 0.000 2.740 105 I HA 0.627 4.797 4.170 0.000 0.000 0.303 105 I C -0.768 175.022 176.117 -0.545 0.000 1.044 105 I CA -1.122 59.811 61.300 -0.612 0.000 1.064 105 I CB 1.682 38.978 38.000 -1.173 0.000 1.249 105 I HN 0.224 nan 8.210 nan 0.000 0.433 106 N N 3.050 121.444 118.700 -0.511 0.000 2.498 106 N HA 0.504 5.244 4.740 0.000 0.000 0.287 106 N C -1.006 174.157 175.510 -0.578 0.000 1.097 106 N CA -0.402 52.359 53.050 -0.483 0.000 0.973 106 N CB 2.259 40.444 38.487 -0.504 0.000 1.153 106 N HN 0.475 nan 8.380 nan 0.000 0.472 107 V N 1.849 121.520 119.914 -0.405 0.000 2.326 107 V HA 0.315 4.435 4.120 0.000 0.000 0.281 107 V C 0.485 176.474 176.094 -0.176 0.000 1.015 107 V CA -0.808 61.309 62.300 -0.305 0.000 0.823 107 V CB 0.876 32.507 31.823 -0.321 0.000 1.009 107 V HN 0.779 nan 8.190 nan 0.000 0.436 108 T N 1.122 115.611 114.554 -0.108 0.000 2.902 108 T HA 0.409 4.759 4.350 0.000 0.000 0.280 108 T C 0.550 175.244 174.700 -0.009 0.000 0.992 108 T CA -0.323 61.762 62.100 -0.026 0.000 1.015 108 T CB 0.718 69.619 68.868 0.056 0.000 1.044 108 T HN 0.804 nan 8.240 nan 0.000 0.520 109 N N 0.218 118.919 118.700 0.002 0.000 2.688 109 N HA -0.158 4.582 4.740 0.000 0.000 0.258 109 N C -0.559 174.954 175.510 0.005 0.000 1.016 109 N CA 0.195 53.249 53.050 0.007 0.000 0.747 109 N CB -1.792 36.704 38.487 0.015 0.000 0.895 109 N HN 0.735 nan 8.380 nan 0.000 0.543 110 L N 0.144 121.365 121.223 -0.004 0.000 2.506 110 L HA -0.018 4.322 4.340 0.000 0.000 0.281 110 L C 1.199 178.079 176.870 0.016 0.000 1.228 110 L CA 0.706 55.546 54.840 0.001 0.000 0.850 110 L CB 0.293 42.345 42.059 -0.011 0.000 1.110 110 L HN 0.463 nan 8.230 nan 0.000 0.496 111 Q N 2.535 122.353 119.800 0.030 0.000 2.528 111 Q HA 0.365 4.705 4.340 0.000 0.000 0.289 111 Q C 0.460 176.486 176.000 0.044 0.000 1.091 111 Q CA -0.989 54.834 55.803 0.034 0.000 0.797 111 Q CB 1.714 30.474 28.738 0.036 0.000 1.466 111 Q HN 0.480 nan 8.270 nan 0.000 0.436 112 L N 0.149 121.395 121.223 0.039 0.000 2.191 112 L HA -0.121 4.219 4.340 0.000 0.000 0.212 112 L C 1.876 178.779 176.870 0.056 0.000 1.103 112 L CA 0.976 55.842 54.840 0.043 0.000 0.769 112 L CB -0.294 41.784 42.059 0.033 0.000 0.908 112 L HN 0.656 nan 8.230 nan 0.000 0.438 113 S N -0.579 115.157 115.700 0.059 0.000 2.481 113 S HA -0.107 4.363 4.470 0.000 0.000 0.231 113 S C 1.188 175.853 174.600 0.108 0.000 0.996 113 S CA 0.675 58.919 58.200 0.073 0.000 0.942 113 S CB -0.176 63.062 63.200 0.063 0.000 0.768 113 S HN 0.422 nan 8.310 nan 0.000 0.520 114 D N 1.171 121.644 120.400 0.122 0.000 2.363 114 D HA 0.113 4.753 4.640 0.000 0.000 0.226 114 D C 0.357 176.790 176.300 0.221 0.000 1.020 114 D CA 0.186 54.297 54.000 0.186 0.000 0.892 114 D CB -0.088 40.806 40.800 0.155 0.000 0.900 114 D HN 0.393 nan 8.370 nan 0.000 0.531 115 I N 0.954 121.612 120.570 0.147 0.000 2.598 115 I HA 0.267 4.437 4.170 0.000 0.000 0.284 115 I C 1.180 177.371 176.117 0.124 0.000 1.140 115 I CA 0.444 61.830 61.300 0.143 0.000 1.420 115 I CB 0.661 38.715 38.000 0.091 0.000 1.387 115 I HN -0.061 nan 8.210 nan 0.000 0.553 116 G N 3.675 112.570 108.800 0.158 0.000 2.316 116 G HA2 0.209 4.169 3.960 0.000 0.000 0.296 116 G HA3 0.209 4.169 3.960 0.000 0.000 0.296 116 G C -1.205 173.751 174.900 0.094 0.000 1.399 116 G CA -0.787 44.337 45.100 0.039 0.000 0.833 116 G HN 0.365 nan 8.290 nan 0.000 0.565 117 T N 0.896 115.455 114.554 0.008 0.000 2.806 117 T HA 0.546 4.896 4.350 0.000 0.000 0.290 117 T C -1.047 173.586 174.700 -0.111 0.000 0.966 117 T CA 0.340 62.485 62.100 0.075 0.000 1.060 117 T CB 0.546 69.492 68.868 0.129 0.000 0.927 117 T HN 0.319 nan 8.240 nan 0.000 0.485 118 Y N 2.148 122.455 120.300 0.011 0.000 2.328 118 Y HA 0.409 4.959 4.550 -0.000 0.000 0.337 118 Y C 0.543 176.494 175.900 0.085 0.000 0.966 118 Y CA -0.874 57.284 58.100 0.097 0.000 1.136 118 Y CB 1.424 39.986 38.460 0.170 0.000 1.170 118 Y HN 0.507 nan 8.280 nan 0.000 0.470 119 Q N 3.090 122.961 119.800 0.119 0.000 2.307 119 Q HA 0.475 4.815 4.340 0.000 0.000 0.262 119 Q C -1.386 174.391 176.000 -0.372 0.000 0.961 119 Q CA -0.692 55.050 55.803 -0.102 0.000 0.882 119 Q CB 1.435 30.106 28.738 -0.111 0.000 1.264 119 Q HN 0.846 nan 8.270 nan 0.000 0.446 120 c N 5.193 123.342 118.600 -0.751 0.000 2.273 120 c HA 0.508 5.078 4.570 0.000 0.000 0.328 120 c C -0.773 172.958 174.090 -0.598 0.000 1.275 120 c CA -0.424 55.174 56.329 -1.219 0.000 1.704 120 c CB -0.289 41.287 42.510 -1.557 0.000 2.326 120 c HN 0.782 nan 8.230 nan 0.000 0.517 121 K N 5.351 125.468 120.400 -0.472 0.000 2.425 121 K HA 0.561 4.881 4.320 0.000 0.000 0.259 121 K C -1.157 175.284 176.600 -0.266 0.000 0.978 121 K CA -0.384 55.731 56.287 -0.287 0.000 0.883 121 K CB 1.786 34.167 32.500 -0.197 0.000 1.110 121 K HN 0.560 nan 8.250 nan 0.000 0.436 122 V N 4.022 123.768 119.914 -0.279 0.000 2.384 122 V HA 0.333 4.453 4.120 0.000 0.000 0.287 122 V C -0.385 175.551 176.094 -0.265 0.000 1.020 122 V CA -0.843 61.249 62.300 -0.348 0.000 0.850 122 V CB 1.327 32.813 31.823 -0.562 0.000 0.987 122 V HN 0.630 nan 8.190 nan 0.000 0.436 123 K N 3.809 124.080 120.400 -0.215 0.000 2.270 123 K HA 0.671 4.991 4.320 0.000 0.000 0.255 123 K C -0.685 175.831 176.600 -0.139 0.000 0.936 123 K CA -0.821 55.377 56.287 -0.148 0.000 0.809 123 K CB 2.393 34.837 32.500 -0.095 0.000 1.131 123 K HN 0.530 nan 8.250 nan 0.000 0.427 124 K N 2.243 122.580 120.400 -0.105 0.000 2.790 124 K HA 0.282 4.602 4.320 0.000 0.000 0.253 124 K C -1.185 175.395 176.600 -0.033 0.000 1.082 124 K CA -0.340 55.912 56.287 -0.059 0.000 1.067 124 K CB 1.283 33.752 32.500 -0.052 0.000 1.284 124 K HN 0.822 nan 8.250 nan 0.000 0.529 125 A N 3.857 126.662 122.820 -0.026 0.000 2.531 125 A HA 0.178 4.498 4.320 0.000 0.000 0.236 125 A C -1.568 176.009 177.584 -0.012 0.000 1.062 125 A CA -0.720 51.304 52.037 -0.021 0.000 0.760 125 A CB -0.046 18.943 19.000 -0.017 0.000 0.995 125 A HN 0.590 nan 8.150 nan 0.000 0.501 126 P HA 0.024 nan 4.420 nan 0.000 0.245 126 P C 0.821 178.107 177.300 -0.024 0.000 1.212 126 P CA 0.842 63.932 63.100 -0.017 0.000 0.774 126 P CB -0.247 31.446 31.700 -0.012 0.000 0.999 127 G N 0.473 109.258 108.800 -0.025 0.000 2.441 127 G HA2 0.381 4.341 3.960 0.000 0.000 0.243 127 G HA3 0.381 4.341 3.960 0.000 0.000 0.243 127 G C -0.595 174.271 174.900 -0.057 0.000 1.281 127 G CA 0.059 45.139 45.100 -0.033 0.000 0.854 127 G HN 0.045 nan 8.290 nan 0.000 0.560 128 V N 0.349 120.227 119.914 -0.060 0.000 2.711 128 V HA 0.805 4.925 4.120 0.000 0.000 0.304 128 V C -0.031 176.016 176.094 -0.079 0.000 1.097 128 V CA -0.645 61.607 62.300 -0.080 0.000 0.906 128 V CB 1.029 32.812 31.823 -0.066 0.000 1.015 128 V HN 1.388 nan 8.190 nan 0.000 0.427 129 A N 4.101 126.857 122.820 -0.107 0.000 2.572 129 A HA 0.992 5.312 4.320 0.000 0.000 0.295 129 A C -0.898 176.608 177.584 -0.130 0.000 1.072 129 A CA -0.521 51.459 52.037 -0.095 0.000 0.691 129 A CB 2.125 21.083 19.000 -0.070 0.000 1.291 129 A HN 1.332 nan 8.150 nan 0.000 0.404 130 N N 0.450 119.079 118.700 -0.118 0.000 2.357 130 N HA 0.701 5.441 4.740 0.000 0.000 0.284 130 N C -1.047 174.381 175.510 -0.137 0.000 1.236 130 N CA -0.852 52.104 53.050 -0.155 0.000 0.774 130 N CB 2.015 40.413 38.487 -0.147 0.000 1.534 130 N HN 0.663 nan 8.380 nan 0.000 0.478 131 K N 0.648 120.936 120.400 -0.186 0.000 2.464 131 K HA 0.416 4.736 4.320 0.000 0.000 0.253 131 K C -1.483 175.016 176.600 -0.167 0.000 0.933 131 K CA -0.789 55.406 56.287 -0.153 0.000 0.801 131 K CB 1.478 33.888 32.500 -0.150 0.000 1.271 131 K HN 0.587 nan 8.250 nan 0.000 0.430 132 K N 4.058 124.378 120.400 -0.133 0.000 2.221 132 K HA 0.491 4.811 4.320 0.000 0.000 0.258 132 K C -0.808 175.655 176.600 -0.227 0.000 0.944 132 K CA -0.690 55.495 56.287 -0.170 0.000 0.823 132 K CB 1.579 33.968 32.500 -0.184 0.000 1.113 132 K HN 0.487 nan 8.250 nan 0.000 0.431 133 I N 3.378 123.847 120.570 -0.169 0.000 2.418 133 I HA 0.199 4.369 4.170 0.000 0.000 0.287 133 I C -0.437 175.594 176.117 -0.143 0.000 1.008 133 I CA -0.921 60.297 61.300 -0.138 0.000 1.104 133 I CB 1.362 39.391 38.000 0.047 0.000 1.264 133 I HN 0.460 nan 8.210 nan 0.000 0.438 134 H N 6.478 125.616 119.070 0.112 0.000 2.761 134 H HA 0.271 4.827 4.556 0.000 0.000 0.284 134 H C -0.607 174.784 175.328 0.105 0.000 1.105 134 H CA -0.691 55.423 56.048 0.111 0.000 1.352 134 H CB 1.470 31.271 29.762 0.066 0.000 1.423 134 H HN 0.290 nan 8.280 nan 0.000 0.464 135 L N 4.972 126.339 121.223 0.240 0.000 2.265 135 L HA 0.248 4.588 4.340 0.000 0.000 0.288 135 L C -0.636 176.315 176.870 0.135 0.000 1.058 135 L CA -0.437 54.484 54.840 0.135 0.000 0.809 135 L CB 0.960 43.052 42.059 0.054 0.000 1.179 135 L HN 0.235 nan 8.230 nan 0.000 0.429 136 V N 5.887 125.851 119.914 0.084 0.000 2.459 136 V HA 0.497 4.617 4.120 0.000 0.000 0.295 136 V C -0.420 175.700 176.094 0.044 0.000 1.029 136 V CA -0.739 61.602 62.300 0.067 0.000 0.874 136 V CB 1.904 33.760 31.823 0.055 0.000 0.985 136 V HN 0.493 nan 8.190 nan 0.000 0.438 137 V N 6.438 126.378 119.914 0.044 0.000 2.357 137 V HA 0.478 4.598 4.120 0.000 0.000 0.284 137 V C -0.146 175.964 176.094 0.027 0.000 1.018 137 V CA -0.433 61.885 62.300 0.030 0.000 0.841 137 V CB 1.220 33.063 31.823 0.034 0.000 0.991 137 V HN 0.623 nan 8.190 nan 0.000 0.437 138 L N 4.646 125.882 121.223 0.020 0.000 2.344 138 L HA 0.618 4.958 4.340 0.000 0.000 0.272 138 L C 0.295 177.174 176.870 0.015 0.000 1.035 138 L CA -0.754 54.096 54.840 0.018 0.000 0.807 138 L CB 1.605 43.673 42.059 0.016 0.000 1.237 138 L HN 0.316 nan 8.230 nan 0.000 0.442 139 V N 0.000 119.922 119.914 0.014 0.000 2.409 139 V HA 0.000 4.120 4.120 0.000 0.000 0.244 139 V CA 0.000 62.307 62.300 0.012 0.000 1.235 139 V CB 0.000 31.830 31.823 0.011 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556