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 2w9l_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 0.000 174.616 174.600 0.026 0.000 1.055 19 S CA 0.000 58.209 58.200 0.016 0.000 1.107 19 S CB 0.000 63.205 63.200 0.009 0.000 0.593 20 L N 2.874 124.115 121.223 0.030 0.000 2.534 20 L HA 0.535 4.875 4.340 0.000 0.000 0.271 20 L C -0.042 176.853 176.870 0.042 0.000 1.178 20 L CA 0.872 55.743 54.840 0.052 0.000 0.907 20 L CB 0.187 42.270 42.059 0.039 0.000 1.164 20 L HN 1.074 nan 8.230 nan 0.000 0.482 21 S N 4.914 120.654 115.700 0.068 0.000 2.625 21 S HA 0.664 5.134 4.470 0.000 0.000 0.271 21 S C -0.806 173.844 174.600 0.084 0.000 1.161 21 S CA -1.052 57.178 58.200 0.050 0.000 0.820 21 S CB 1.376 64.593 63.200 0.028 0.000 1.137 21 S HN 0.468 nan 8.310 nan 0.000 0.470 22 I N 1.743 122.345 120.570 0.055 0.000 2.474 22 I HA 0.397 4.567 4.170 0.000 0.000 0.294 22 I C -0.020 176.122 176.117 0.042 0.000 1.005 22 I CA -0.758 60.582 61.300 0.067 0.000 1.113 22 I CB 2.247 40.265 38.000 0.030 0.000 1.289 22 I HN 0.828 nan 8.210 nan 0.000 0.436 23 T N 0.505 115.087 114.554 0.047 0.000 2.851 23 T HA 0.187 4.537 4.350 0.000 0.000 0.298 23 T C 0.331 175.050 174.700 0.032 0.000 0.977 23 T CA -0.387 61.734 62.100 0.034 0.000 1.126 23 T CB 0.599 69.487 68.868 0.033 0.000 0.916 23 T HN 0.789 nan 8.240 nan 0.000 0.529 24 T N 3.531 118.101 114.554 0.026 0.000 3.318 24 T HA -0.073 4.277 4.350 0.000 0.000 0.428 24 T C -1.561 173.150 174.700 0.018 0.000 0.768 24 T CA 0.170 62.285 62.100 0.025 0.000 2.218 24 T CB -1.205 67.682 68.868 0.032 0.000 1.689 24 T HN 0.646 nan 8.240 nan 0.000 0.671 25 P HA 0.059 nan 4.420 nan 0.000 0.234 25 P C 0.367 177.663 177.300 -0.007 0.000 1.167 25 P CA 1.178 64.273 63.100 -0.008 0.000 0.763 25 P CB 0.372 32.066 31.700 -0.010 0.000 0.835 26 E N -0.272 119.938 120.200 0.017 0.000 2.272 26 E HA 0.423 4.773 4.350 0.000 0.000 0.269 26 E C -0.941 175.696 176.600 0.061 0.000 0.877 26 E CA -0.661 55.763 56.400 0.041 0.000 0.755 26 E CB 1.863 31.607 29.700 0.072 0.000 1.192 26 E HN -0.166 nan 8.360 nan 0.000 0.422 27 E N 2.979 123.227 120.200 0.080 0.000 2.433 27 E HA 0.439 4.789 4.350 0.000 0.000 0.278 27 E C -1.424 175.268 176.600 0.152 0.000 0.976 27 E CA -1.115 55.338 56.400 0.089 0.000 0.793 27 E CB 2.244 31.975 29.700 0.052 0.000 1.311 27 E HN 0.610 nan 8.360 nan 0.000 0.460 28 M N 2.807 122.481 119.600 0.122 0.000 2.271 28 M HA 0.497 4.977 4.480 0.000 0.000 0.285 28 M C -2.095 174.248 176.300 0.073 0.000 1.059 28 M CA -0.363 55.015 55.300 0.130 0.000 0.940 28 M CB 1.235 33.911 32.600 0.126 0.000 1.636 28 M HN 0.402 nan 8.290 nan 0.000 0.460 29 I N 4.143 124.747 120.570 0.057 0.000 2.418 29 I HA 0.384 4.554 4.170 0.000 0.000 0.287 29 I C -0.612 175.521 176.117 0.026 0.000 1.008 29 I CA -0.675 60.642 61.300 0.030 0.000 1.104 29 I CB 1.964 39.967 38.000 0.004 0.000 1.264 29 I HN 0.726 nan 8.210 nan 0.000 0.438 30 E N 6.380 126.596 120.200 0.026 0.000 2.249 30 E HA 0.491 4.841 4.350 0.000 0.000 0.280 30 E C -0.762 175.847 176.600 0.014 0.000 1.016 30 E CA -0.827 55.587 56.400 0.023 0.000 0.830 30 E CB 1.813 31.527 29.700 0.023 0.000 1.081 30 E HN 0.308 nan 8.360 nan 0.000 0.395 31 K N 0.508 120.914 120.400 0.010 0.000 2.509 31 K HA 0.564 4.884 4.320 0.000 0.000 0.266 31 K C -0.959 175.645 176.600 0.007 0.000 0.987 31 K CA -0.956 55.334 56.287 0.005 0.000 0.868 31 K CB 2.098 34.594 32.500 -0.007 0.000 1.421 31 K HN 0.551 nan 8.250 nan 0.000 0.444 32 A N 1.326 124.149 122.820 0.005 0.000 2.316 32 A HA 0.283 4.603 4.320 0.000 0.000 0.284 32 A C 0.212 177.799 177.584 0.005 0.000 1.115 32 A CA -0.272 51.769 52.037 0.006 0.000 0.812 32 A CB 0.389 19.393 19.000 0.006 0.000 1.064 32 A HN 0.520 nan 8.150 nan 0.000 0.489 33 K N 0.734 121.139 120.400 0.008 0.000 2.489 33 K HA 0.223 4.543 4.320 0.000 0.000 0.278 33 K C 1.207 177.811 176.600 0.006 0.000 1.000 33 K CA 1.447 57.739 56.287 0.009 0.000 1.012 33 K CB 0.067 32.574 32.500 0.011 0.000 0.903 33 K HN 1.707 nan 8.250 nan 0.000 0.485 34 G N 3.299 112.102 108.800 0.005 0.000 2.417 34 G HA2 -0.223 3.737 3.960 0.000 0.000 0.233 34 G HA3 -0.223 3.737 3.960 0.000 0.000 0.233 34 G C -0.105 174.796 174.900 0.001 0.000 1.103 34 G CA 0.198 45.300 45.100 0.004 0.000 0.647 34 G HN 0.654 nan 8.290 nan 0.000 0.512 35 E N 1.673 121.873 120.200 -0.000 0.000 2.392 35 E HA 0.472 4.822 4.350 0.000 0.000 0.259 35 E C 0.828 177.423 176.600 -0.008 0.000 1.108 35 E CA 0.588 56.986 56.400 -0.002 0.000 0.916 35 E CB 0.738 30.437 29.700 -0.001 0.000 0.989 35 E HN 0.671 nan 8.360 nan 0.000 0.432 36 T N -2.301 112.248 114.554 -0.007 0.000 2.875 36 T HA 0.667 5.017 4.350 0.000 0.000 0.284 36 T C -0.235 174.454 174.700 -0.017 0.000 0.995 36 T CA -0.951 61.140 62.100 -0.016 0.000 1.060 36 T CB 1.338 70.205 68.868 -0.001 0.000 0.967 36 T HN 0.405 nan 8.240 nan 0.000 0.476 37 A N 3.022 125.811 122.820 -0.051 0.000 2.288 37 A HA 0.553 4.873 4.320 0.000 0.000 0.320 37 A C -0.985 176.575 177.584 -0.039 0.000 1.217 37 A CA -0.811 51.189 52.037 -0.061 0.000 0.840 37 A CB 0.325 19.241 19.000 -0.141 0.000 1.179 37 A HN 0.906 nan 8.150 nan 0.000 0.504 38 Y N 4.076 124.306 120.300 -0.117 0.000 2.477 38 Y HA 0.458 5.008 4.550 -0.000 0.000 0.349 38 Y C -0.585 175.245 175.900 -0.117 0.000 0.977 38 Y CA -0.917 57.119 58.100 -0.107 0.000 1.214 38 Y CB 0.553 38.982 38.460 -0.051 0.000 1.124 38 Y HN 0.516 nan 8.280 nan 0.000 0.521 39 L N 10.027 130.934 121.223 -0.526 0.000 2.270 39 L HA 0.359 4.699 4.340 0.000 0.000 0.286 39 L C -2.379 174.218 176.870 -0.454 0.000 1.059 39 L CA -1.962 52.600 54.840 -0.465 0.000 0.839 39 L CB 0.707 42.420 42.059 -0.576 0.000 1.221 39 L HN 0.506 nan 8.230 nan 0.000 0.431 40 P HA 0.128 nan 4.420 nan 0.000 0.280 40 P C -0.657 176.687 177.300 0.075 0.000 1.244 40 P CA -0.424 62.530 63.100 -0.243 0.000 0.784 40 P CB 1.188 32.813 31.700 -0.125 0.000 0.913 41 c N 4.965 123.657 118.600 0.154 0.000 3.296 41 c HA 0.298 4.868 4.570 0.000 0.000 0.317 41 c C -0.922 173.309 174.090 0.236 0.000 1.040 41 c CA -0.623 55.819 56.329 0.188 0.000 1.352 41 c CB -0.374 42.269 42.510 0.221 0.000 1.797 41 c HN 0.470 nan 8.230 nan 0.000 0.552 42 K N 4.499 125.004 120.400 0.175 0.000 2.274 42 K HA 0.671 4.991 4.320 0.000 0.000 0.262 42 K C -0.723 175.977 176.600 0.167 0.000 0.961 42 K CA -0.201 56.174 56.287 0.147 0.000 0.833 42 K CB 1.798 34.337 32.500 0.064 0.000 1.102 42 K HN 0.642 nan 8.250 nan 0.000 0.436 43 F N -1.584 118.366 119.950 0.001 0.000 2.561 43 F HA 0.570 5.097 4.527 -0.000 0.000 0.321 43 F C -0.373 175.420 175.800 -0.011 0.000 1.065 43 F CA -0.975 57.016 58.000 -0.014 0.000 0.934 43 F CB 1.854 40.837 39.000 -0.029 0.000 1.215 43 F HN 0.121 nan 8.300 nan 0.000 0.471 44 T N 3.989 118.604 114.554 0.101 0.000 2.786 44 T HA 0.545 4.895 4.350 0.000 0.000 0.283 44 T C -0.454 174.301 174.700 0.092 0.000 0.992 44 T CA -0.533 61.578 62.100 0.017 0.000 0.954 44 T CB 0.739 69.617 68.868 0.016 0.000 0.934 44 T HN 0.513 nan 8.240 nan 0.000 0.440 45 L N 2.504 123.764 121.223 0.062 0.000 2.379 45 L HA 0.649 4.989 4.340 0.000 0.000 0.269 45 L C 0.717 177.614 176.870 0.044 0.000 1.084 45 L CA -0.748 54.146 54.840 0.090 0.000 0.802 45 L CB 1.550 43.668 42.059 0.099 0.000 1.175 45 L HN 0.524 nan 8.230 nan 0.000 0.448 46 S N 1.617 117.343 115.700 0.043 0.000 2.638 46 S HA 0.476 4.946 4.470 0.000 0.000 0.298 46 S C -1.673 172.942 174.600 0.025 0.000 1.111 46 S CA -1.556 56.660 58.200 0.026 0.000 1.027 46 S CB 1.528 64.741 63.200 0.022 0.000 1.064 46 S HN 0.454 nan 8.310 nan 0.000 0.525 47 P HA -0.145 nan 4.420 nan 0.000 0.218 47 P C 0.891 178.201 177.300 0.016 0.000 1.148 47 P CA 1.343 64.452 63.100 0.016 0.000 0.822 47 P CB -0.218 31.488 31.700 0.011 0.000 0.784 48 E N 0.251 120.460 120.200 0.015 0.000 2.204 48 E HA -0.145 4.205 4.350 0.000 0.000 0.195 48 E C 0.308 176.917 176.600 0.016 0.000 0.990 48 E CA 0.709 57.117 56.400 0.013 0.000 0.821 48 E CB -1.055 28.651 29.700 0.010 0.000 0.750 48 E HN 0.163 nan 8.360 nan 0.000 0.477 49 D N 1.879 122.292 120.400 0.022 0.000 2.597 49 D HA -0.013 4.627 4.640 0.000 0.000 0.228 49 D C 0.445 176.763 176.300 0.030 0.000 1.120 49 D CA 0.257 54.274 54.000 0.027 0.000 1.083 49 D CB 0.436 41.260 40.800 0.041 0.000 1.116 49 D HN 0.252 nan 8.370 nan 0.000 0.487 50 Q N 0.051 119.864 119.800 0.023 0.000 2.392 50 Q HA 0.100 4.440 4.340 0.000 0.000 0.203 50 Q C 1.171 177.186 176.000 0.024 0.000 0.917 50 Q CA -0.073 55.745 55.803 0.024 0.000 0.939 50 Q CB 0.780 29.529 28.738 0.018 0.000 1.063 50 Q HN 0.334 nan 8.270 nan 0.000 0.516 51 G N 2.752 111.564 108.800 0.021 0.000 2.653 51 G HA2 0.205 4.165 3.960 0.000 0.000 0.265 51 G HA3 0.205 4.165 3.960 0.000 0.000 0.265 51 G C -2.371 172.547 174.900 0.030 0.000 1.237 51 G CA -0.733 44.379 45.100 0.020 0.000 0.946 51 G HN 0.005 nan 8.290 nan 0.000 0.522 52 P HA 0.126 nan 4.420 nan 0.000 0.276 52 P C -0.394 176.940 177.300 0.056 0.000 1.230 52 P CA -0.589 62.539 63.100 0.047 0.000 0.776 52 P CB 1.321 33.043 31.700 0.036 0.000 0.888 53 L N 3.540 124.822 121.223 0.098 0.000 2.477 53 L HA 0.211 4.551 4.340 0.000 0.000 0.272 53 L C -0.100 176.858 176.870 0.147 0.000 1.157 53 L CA 0.815 55.718 54.840 0.104 0.000 0.889 53 L CB -0.950 41.200 42.059 0.153 0.000 1.158 53 L HN 0.284 nan 8.230 nan 0.000 0.473 54 D N 5.783 126.217 120.400 0.055 0.000 2.375 54 D HA 0.349 4.989 4.640 0.000 0.000 0.259 54 D C -0.778 175.529 176.300 0.011 0.000 1.235 54 D CA -0.177 53.859 54.000 0.059 0.000 0.924 54 D CB 0.246 41.054 40.800 0.012 0.000 1.143 54 D HN 0.449 nan 8.370 nan 0.000 0.529 55 I N 1.555 122.180 120.570 0.090 0.000 2.525 55 I HA 0.492 4.662 4.170 0.000 0.000 0.301 55 I C 0.055 176.256 176.117 0.139 0.000 0.992 55 I CA -0.864 60.459 61.300 0.038 0.000 1.162 55 I CB 2.107 40.139 38.000 0.053 0.000 1.332 55 I HN 0.224 nan 8.210 nan 0.000 0.458 56 E N 4.384 124.607 120.200 0.039 0.000 2.311 56 E HA 0.292 4.642 4.350 0.000 0.000 0.281 56 E C -2.218 174.359 176.600 -0.039 0.000 0.905 56 E CA -0.594 55.847 56.400 0.069 0.000 0.778 56 E CB 1.389 31.081 29.700 -0.013 0.000 1.240 56 E HN 0.444 nan 8.360 nan 0.000 0.410 57 W N 4.774 126.101 121.300 0.045 0.000 2.433 57 W HA 0.493 5.153 4.660 0.000 0.000 0.315 57 W C -0.831 175.662 176.519 -0.043 0.000 1.087 57 W CA -0.380 56.962 57.345 -0.006 0.000 1.205 57 W CB 1.060 30.502 29.460 -0.031 0.000 1.288 57 W HN 0.371 nan 8.180 nan 0.000 0.504 58 L N 4.495 125.800 121.223 0.137 0.000 2.333 58 L HA 0.627 4.967 4.340 0.000 0.000 0.263 58 L C -0.718 176.093 176.870 -0.099 0.000 1.014 58 L CA -1.114 53.718 54.840 -0.014 0.000 0.820 58 L CB 1.724 43.738 42.059 -0.076 0.000 1.352 58 L HN 0.350 nan 8.230 nan 0.000 0.421 59 I N -0.031 120.354 120.570 -0.308 0.000 2.465 59 I HA 0.510 4.680 4.170 0.000 0.000 0.291 59 I C -0.731 175.141 176.117 -0.409 0.000 1.014 59 I CA 0.040 61.013 61.300 -0.545 0.000 1.093 59 I CB 1.683 39.166 38.000 -0.863 0.000 1.267 59 I HN 0.548 nan 8.210 nan 0.000 0.431 60 S N 8.669 124.169 115.700 -0.333 0.000 2.528 60 S HA 0.446 4.916 4.470 0.000 0.000 0.303 60 S C -2.430 172.064 174.600 -0.176 0.000 1.123 60 S CA -1.104 56.977 58.200 -0.199 0.000 1.138 60 S CB 0.784 63.916 63.200 -0.115 0.000 0.984 60 S HN 0.439 nan 8.310 nan 0.000 0.474 61 P HA 0.170 nan 4.420 nan 0.000 0.269 61 P C 0.516 177.805 177.300 -0.019 0.000 1.215 61 P CA -0.204 62.854 63.100 -0.070 0.000 0.780 61 P CB 0.573 32.276 31.700 0.006 0.000 0.898 62 A N 1.907 124.733 122.820 0.009 0.000 1.969 62 A HA -0.101 4.219 4.320 0.000 0.000 0.218 62 A C 0.596 178.194 177.584 0.022 0.000 1.169 62 A CA 1.323 53.373 52.037 0.022 0.000 0.635 62 A CB -1.220 17.801 19.000 0.034 0.000 0.810 62 A HN 0.577 nan 8.150 nan 0.000 0.445 68 D N 3.421 123.766 120.400 -0.093 0.000 3.082 68 D HA -0.132 4.508 4.640 0.000 0.000 0.234 68 D C -0.236 176.007 176.300 -0.095 0.000 1.159 68 D CA 1.082 55.025 54.000 -0.094 0.000 0.875 68 D CB -0.151 40.609 40.800 -0.067 0.000 0.946 68 D HN 0.510 nan 8.370 nan 0.000 0.411 69 Q N 0.112 119.824 119.800 -0.147 0.000 2.310 69 Q HA 0.405 4.745 4.340 0.000 0.000 0.270 69 Q C -0.005 175.910 176.000 -0.142 0.000 1.025 69 Q CA -0.893 54.832 55.803 -0.130 0.000 0.772 69 Q CB 2.346 30.978 28.738 -0.177 0.000 1.253 69 Q HN 0.085 nan 8.270 nan 0.000 0.450 70 V N 4.674 124.553 119.914 -0.059 0.000 2.599 70 V HA -0.035 4.085 4.120 0.000 0.000 0.300 70 V C 1.628 177.769 176.094 0.077 0.000 1.034 70 V CA 0.697 62.980 62.300 -0.029 0.000 1.115 70 V CB -0.153 31.585 31.823 -0.142 0.000 0.934 70 V HN 0.824 nan 8.190 nan 0.000 0.485 71 I N 2.870 123.506 120.570 0.110 0.000 3.194 71 I HA 0.494 4.664 4.170 0.000 0.000 0.271 71 I C 0.586 176.862 176.117 0.265 0.000 1.150 71 I CA 0.772 62.182 61.300 0.183 0.000 1.440 71 I CB 0.763 38.817 38.000 0.090 0.000 1.276 71 I HN 0.489 nan 8.210 nan 0.000 0.457 72 I N 1.582 122.310 120.570 0.263 0.000 2.752 72 I HA 0.451 4.621 4.170 0.000 0.000 0.295 72 I C -1.764 174.609 176.117 0.427 0.000 1.219 72 I CA -0.780 60.714 61.300 0.324 0.000 1.030 72 I CB 2.778 40.828 38.000 0.082 0.000 1.259 72 I HN 0.114 nan 8.210 nan 0.000 0.423 73 L N 6.243 127.785 121.223 0.532 0.000 2.341 73 L HA 0.491 4.831 4.340 0.000 0.000 0.267 73 L C -1.645 175.595 176.870 0.617 0.000 1.009 73 L CA -0.868 54.274 54.840 0.503 0.000 0.819 73 L CB 2.253 44.539 42.059 0.378 0.000 1.323 73 L HN 0.518 nan 8.230 nan 0.000 0.425 74 Y N 2.185 122.683 120.300 0.330 0.000 2.327 74 Y HA 0.543 5.093 4.550 0.000 0.000 0.325 74 Y C -0.588 175.385 175.900 0.122 0.000 0.999 74 Y CA -0.414 57.769 58.100 0.139 0.000 1.195 74 Y CB 1.638 40.008 38.460 -0.150 0.000 1.132 74 Y HN 0.548 nan 8.280 nan 0.000 0.455 75 S N 3.010 118.626 115.700 -0.140 0.000 2.533 75 S HA 0.584 5.054 4.470 0.000 0.000 0.271 75 S C 0.188 174.697 174.600 -0.151 0.000 1.143 75 S CA -0.420 57.739 58.200 -0.069 0.000 0.891 75 S CB 1.279 64.512 63.200 0.056 0.000 1.105 75 S HN 1.772 nan 8.310 nan 0.000 0.468 76 G N 1.691 110.429 108.800 -0.103 0.000 2.283 76 G HA2 -0.211 3.749 3.960 0.000 0.000 0.280 76 G HA3 -0.211 3.749 3.960 0.000 0.000 0.280 76 G C 0.185 174.991 174.900 -0.158 0.000 1.029 76 G CA 0.704 45.759 45.100 -0.074 0.000 0.840 76 G HN 1.547 nan 8.290 nan 0.000 0.505 77 D N -2.031 118.160 120.400 -0.349 0.000 3.076 77 D HA -0.145 4.495 4.640 0.000 0.000 0.218 77 D C 0.704 176.746 176.300 -0.430 0.000 1.156 77 D CA 2.005 55.784 54.000 -0.369 0.000 0.921 77 D CB -0.436 40.327 40.800 -0.060 0.000 1.113 77 D HN 0.798 nan 8.370 nan 0.000 0.418 78 K N -0.078 120.008 120.400 -0.524 0.000 2.316 78 K HA 0.638 4.958 4.320 0.000 0.000 0.251 78 K C -0.144 176.143 176.600 -0.522 0.000 0.934 78 K CA -0.865 55.161 56.287 -0.435 0.000 0.802 78 K CB 1.990 34.283 32.500 -0.346 0.000 1.171 78 K HN -0.001 nan 8.250 nan 0.000 0.426 79 I N 2.749 123.070 120.570 -0.415 0.000 2.353 79 I HA 0.263 4.433 4.170 0.000 0.000 0.293 79 I C -0.988 174.891 176.117 -0.396 0.000 0.992 79 I CA -0.738 60.470 61.300 -0.154 0.000 1.268 79 I CB 0.624 38.703 38.000 0.132 0.000 1.387 79 I HN 0.427 nan 8.210 nan 0.000 0.478 80 Y N 3.803 124.249 120.300 0.243 0.000 2.326 80 Y HA 0.260 4.810 4.550 -0.000 0.000 0.329 80 Y C 0.055 176.132 175.900 0.294 0.000 0.973 80 Y CA -0.970 57.271 58.100 0.235 0.000 1.162 80 Y CB 1.154 39.817 38.460 0.339 0.000 1.147 80 Y HN 0.600 nan 8.280 nan 0.000 0.456 81 D N -1.520 119.021 120.400 0.234 0.000 2.539 81 D HA 0.073 4.713 4.640 0.000 0.000 0.232 81 D C 0.119 176.471 176.300 0.088 0.000 1.256 81 D CA 0.042 54.162 54.000 0.199 0.000 0.810 81 D CB 0.171 41.064 40.800 0.156 0.000 1.090 81 D HN 0.338 nan 8.370 nan 0.000 0.519 82 D N -0.301 120.036 120.400 -0.104 0.000 2.339 82 D HA 0.044 4.684 4.640 0.000 0.000 0.217 82 D C 0.831 177.086 176.300 -0.075 0.000 1.050 82 D CA 0.126 54.055 54.000 -0.118 0.000 0.856 82 D CB -0.027 40.670 40.800 -0.172 0.000 0.922 82 D HN 0.238 nan 8.370 nan 0.000 0.518 83 Y N -0.530 119.848 120.300 0.130 0.000 2.293 83 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 83 Y C 0.702 176.708 175.900 0.177 0.000 1.137 83 Y CA 0.647 58.825 58.100 0.132 0.000 1.202 83 Y CB -0.155 38.382 38.460 0.127 0.000 0.990 83 Y HN -0.052 nan 8.280 nan 0.000 0.537 84 Y N 1.918 122.310 120.300 0.152 0.000 2.587 84 Y HA 0.339 4.889 4.550 0.000 0.000 0.328 84 Y C -1.926 174.001 175.900 0.046 0.000 0.980 84 Y CA -4.217 53.934 58.100 0.085 0.000 1.272 84 Y CB 1.012 39.513 38.460 0.070 0.000 1.094 84 Y HN -0.104 nan 8.280 nan 0.000 0.503 85 P HA -0.227 nan 4.420 nan 0.000 0.217 85 P C 1.016 178.163 177.300 -0.256 0.000 1.158 85 P CA 2.023 64.996 63.100 -0.211 0.000 0.887 85 P CB 0.512 32.091 31.700 -0.202 0.000 0.792 86 D N -1.261 118.851 120.400 -0.479 0.000 2.221 86 D HA -0.088 4.552 4.640 0.000 0.000 0.204 86 D C 1.436 177.678 176.300 -0.098 0.000 0.982 86 D CA 0.944 54.775 54.000 -0.282 0.000 0.857 86 D CB -0.464 40.143 40.800 -0.321 0.000 0.934 86 D HN 0.235 nan 8.370 nan 0.000 0.475 87 L N 0.092 121.300 121.223 -0.025 0.000 2.741 87 L HA 0.123 4.463 4.340 0.000 0.000 0.237 87 L C 0.660 177.555 176.870 0.041 0.000 1.178 87 L CA -0.307 54.584 54.840 0.084 0.000 0.973 87 L CB 0.225 42.427 42.059 0.239 0.000 1.255 87 L HN -0.215 nan 8.230 nan 0.000 0.498 88 K N 0.740 121.143 120.400 0.004 0.000 2.436 88 K HA 0.175 4.495 4.320 0.000 0.000 0.282 88 K C 1.208 177.818 176.600 0.017 0.000 1.044 88 K CA 0.963 57.255 56.287 0.009 0.000 1.028 88 K CB 0.246 32.737 32.500 -0.014 0.000 0.919 88 K HN 0.254 nan 8.250 nan 0.000 0.474 89 G N 3.889 112.711 108.800 0.037 0.000 2.184 89 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 89 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 89 G C 0.735 175.682 174.900 0.078 0.000 0.975 89 G CA 0.542 45.682 45.100 0.067 0.000 0.642 89 G HN 0.729 nan 8.290 nan 0.000 0.536 90 R N -1.044 119.452 120.500 -0.007 0.000 2.437 90 R HA 0.447 4.787 4.340 0.000 0.000 0.257 90 R C 0.113 176.204 176.300 -0.349 0.000 0.927 90 R CA 0.448 56.493 56.100 -0.091 0.000 1.078 90 R CB 1.041 31.313 30.300 -0.046 0.000 1.161 90 R HN 0.283 nan 8.270 nan 0.000 0.529 91 V N 2.629 122.318 119.914 -0.376 0.000 2.483 91 V HA 0.365 4.485 4.120 0.000 0.000 0.297 91 V C -0.647 175.162 176.094 -0.475 0.000 1.027 91 V CA -0.906 61.101 62.300 -0.488 0.000 0.855 91 V CB 1.464 33.138 31.823 -0.248 0.000 0.995 91 V HN 0.252 nan 8.190 nan 0.000 0.424 92 H N 2.815 121.801 119.070 -0.140 0.000 2.961 92 H HA 0.535 5.091 4.556 0.000 0.000 0.371 92 H C -1.144 174.094 175.328 -0.149 0.000 1.190 92 H CA -0.911 55.086 56.048 -0.084 0.000 1.138 92 H CB 1.430 31.201 29.762 0.015 0.000 1.816 92 H HN 0.380 nan 8.280 nan 0.000 0.551 93 F N 1.439 121.473 119.950 0.139 0.000 2.506 93 F HA 0.024 4.551 4.527 -0.000 0.000 0.351 93 F C 1.960 177.844 175.800 0.139 0.000 1.136 93 F CA 0.537 58.606 58.000 0.116 0.000 1.298 93 F CB 1.028 40.118 39.000 0.150 0.000 1.145 93 F HN 0.657 nan 8.300 nan 0.000 0.593 94 T N -2.782 111.976 114.554 0.340 0.000 3.015 94 T HA 0.053 4.403 4.350 0.000 0.000 0.250 94 T C 0.739 175.565 174.700 0.209 0.000 1.057 94 T CA 0.061 62.320 62.100 0.265 0.000 1.066 94 T CB 0.043 69.121 68.868 0.351 0.000 0.959 94 T HN 0.378 nan 8.240 nan 0.000 0.488 95 S N 2.566 118.399 115.700 0.223 0.000 2.457 95 S HA 0.304 4.774 4.470 0.000 0.000 0.289 95 S C 1.070 175.728 174.600 0.096 0.000 1.163 95 S CA -0.716 57.568 58.200 0.139 0.000 1.078 95 S CB 0.464 63.741 63.200 0.129 0.000 0.987 95 S HN 0.541 nan 8.310 nan 0.000 0.482 96 N N 3.407 122.146 118.700 0.064 0.000 2.550 96 N HA -0.017 4.723 4.740 0.000 0.000 0.186 96 N C -0.175 175.352 175.510 0.029 0.000 1.110 96 N CA 0.519 53.597 53.050 0.046 0.000 0.912 96 N CB 0.181 38.688 38.487 0.034 0.000 0.968 96 N HN 0.409 nan 8.380 nan 0.000 0.448 97 D N -0.045 120.365 120.400 0.018 0.000 2.607 97 D HA 0.115 4.755 4.640 0.000 0.000 0.318 97 D C 0.387 176.670 176.300 -0.029 0.000 1.212 97 D CA -0.295 53.702 54.000 -0.004 0.000 0.861 97 D CB 0.318 41.113 40.800 -0.010 0.000 1.064 97 D HN 0.195 nan 8.370 nan 0.000 0.500 98 L N 1.705 122.895 121.223 -0.055 0.000 2.179 98 L HA -0.008 4.332 4.340 0.000 0.000 0.208 98 L C 1.959 178.759 176.870 -0.117 0.000 1.096 98 L CA 1.002 55.769 54.840 -0.121 0.000 0.779 98 L CB 0.195 42.063 42.059 -0.319 0.000 0.922 98 L HN 0.002 nan 8.230 nan 0.000 0.443 99 K N -0.153 120.189 120.400 -0.097 0.000 2.103 99 K HA -0.140 4.180 4.320 0.000 0.000 0.207 99 K C 1.760 178.358 176.600 -0.002 0.000 1.048 99 K CA 1.720 57.998 56.287 -0.014 0.000 0.930 99 K CB -0.167 32.351 32.500 0.031 0.000 0.716 99 K HN 0.477 nan 8.250 nan 0.000 0.444 100 S N -1.361 114.286 115.700 -0.089 0.000 2.605 100 S HA 0.235 4.705 4.470 0.000 0.000 0.217 100 S C 1.023 175.391 174.600 -0.387 0.000 0.958 100 S CA 0.064 58.169 58.200 -0.158 0.000 0.919 100 S CB 0.996 64.135 63.200 -0.101 0.000 0.780 100 S HN 0.397 nan 8.310 nan 0.000 0.507 101 G N 0.582 108.977 108.800 -0.675 0.000 2.789 101 G HA2 -0.031 3.929 3.960 0.000 0.000 0.218 101 G HA3 -0.031 3.929 3.960 0.000 0.000 0.218 101 G C -0.791 173.594 174.900 -0.858 0.000 0.980 101 G CA -0.220 44.006 45.100 -1.456 0.000 0.848 101 G HN 0.392 nan 8.290 nan 0.000 0.591 102 D N 0.916 121.181 120.400 -0.224 0.000 2.446 102 D HA 0.664 5.304 4.640 0.000 0.000 0.251 102 D C 0.759 177.244 176.300 0.308 0.000 1.137 102 D CA 0.216 54.273 54.000 0.095 0.000 0.890 102 D CB 0.969 41.812 40.800 0.071 0.000 1.071 102 D HN 0.306 nan 8.370 nan 0.000 0.528 103 A N 2.494 125.602 122.820 0.480 0.000 2.507 103 A HA 0.285 4.605 4.320 0.000 0.000 0.270 103 A C 0.678 178.675 177.584 0.688 0.000 1.318 103 A CA -0.331 52.043 52.037 0.561 0.000 0.924 103 A CB -0.025 19.227 19.000 0.420 0.000 1.061 103 A HN 0.361 nan 8.150 nan 0.000 0.516 104 S N 0.369 116.327 115.700 0.429 0.000 2.585 104 S HA 0.547 5.017 4.470 0.000 0.000 0.273 104 S C 0.210 174.855 174.600 0.074 0.000 1.339 104 S CA 0.037 58.346 58.200 0.182 0.000 1.028 104 S CB 0.625 63.785 63.200 -0.067 0.000 0.906 104 S HN 0.645 nan 8.310 nan 0.000 0.528 105 I N -0.827 119.549 120.570 -0.324 0.000 3.145 105 I HA 0.662 4.832 4.170 0.000 0.000 0.313 105 I C -1.133 174.787 176.117 -0.328 0.000 1.122 105 I CA -1.170 59.854 61.300 -0.460 0.000 0.987 105 I CB 1.958 39.333 38.000 -1.043 0.000 1.236 105 I HN 0.235 nan 8.210 nan 0.000 0.453 106 N N 2.051 120.595 118.700 -0.261 0.000 2.400 106 N HA 0.502 5.242 4.740 0.000 0.000 0.288 106 N C -1.108 174.186 175.510 -0.361 0.000 1.024 106 N CA -0.436 52.493 53.050 -0.201 0.000 0.894 106 N CB 2.523 40.989 38.487 -0.036 0.000 1.173 106 N HN 0.474 nan 8.380 nan 0.000 0.487 107 V N 2.107 121.844 119.914 -0.295 0.000 2.239 107 V HA 0.201 4.321 4.120 0.000 0.000 0.267 107 V C 0.754 176.752 176.094 -0.160 0.000 1.056 107 V CA -0.764 61.379 62.300 -0.260 0.000 0.830 107 V CB 0.297 31.956 31.823 -0.273 0.000 1.090 107 V HN 0.751 nan 8.190 nan 0.000 0.459 108 T N 0.982 115.446 114.554 -0.149 0.000 2.868 108 T HA 0.276 4.626 4.350 0.000 0.000 0.292 108 T C 0.743 175.425 174.700 -0.030 0.000 1.028 108 T CA -0.092 61.977 62.100 -0.053 0.000 1.059 108 T CB 0.564 69.443 68.868 0.019 0.000 0.991 108 T HN 0.695 nan 8.240 nan 0.000 0.531 109 N N 0.516 119.211 118.700 -0.008 0.000 2.725 109 N HA -0.155 4.585 4.740 0.000 0.000 0.251 109 N C -0.355 175.153 175.510 -0.003 0.000 1.031 109 N CA 0.311 53.360 53.050 -0.001 0.000 0.720 109 N CB -1.916 36.575 38.487 0.007 0.000 0.930 109 N HN 0.763 nan 8.380 nan 0.000 0.543 110 L N -0.144 121.073 121.223 -0.010 0.000 2.605 110 L HA -0.116 4.224 4.340 0.000 0.000 0.296 110 L C 1.208 178.084 176.870 0.011 0.000 1.255 110 L CA 1.076 55.914 54.840 -0.003 0.000 0.879 110 L CB 0.149 42.202 42.059 -0.010 0.000 1.124 110 L HN 0.451 nan 8.230 nan 0.000 0.507 111 Q N 2.178 121.993 119.800 0.024 0.000 2.565 111 Q HA 0.339 4.679 4.340 0.000 0.000 0.294 111 Q C 0.315 176.338 176.000 0.040 0.000 1.005 111 Q CA -1.030 54.789 55.803 0.027 0.000 0.771 111 Q CB 1.492 30.243 28.738 0.022 0.000 1.486 111 Q HN 0.420 nan 8.270 nan 0.000 0.422 112 L N 0.282 121.526 121.223 0.034 0.000 2.261 112 L HA -0.137 4.203 4.340 0.000 0.000 0.216 112 L C 1.746 178.646 176.870 0.051 0.000 1.114 112 L CA 1.074 55.938 54.840 0.039 0.000 0.777 112 L CB -0.273 41.804 42.059 0.029 0.000 0.910 112 L HN 0.691 nan 8.230 nan 0.000 0.440 113 S N -0.662 115.070 115.700 0.053 0.000 2.515 113 S HA -0.104 4.366 4.470 0.000 0.000 0.231 113 S C 1.192 175.852 174.600 0.100 0.000 0.987 113 S CA 0.630 58.869 58.200 0.065 0.000 0.936 113 S CB -0.131 63.100 63.200 0.052 0.000 0.766 113 S HN 0.430 nan 8.310 nan 0.000 0.528 114 D N 1.273 121.743 120.400 0.116 0.000 2.347 114 D HA 0.107 4.747 4.640 0.000 0.000 0.215 114 D C 0.453 176.881 176.300 0.213 0.000 0.976 114 D CA 0.145 54.256 54.000 0.185 0.000 0.884 114 D CB -0.137 40.766 40.800 0.172 0.000 0.915 114 D HN 0.385 nan 8.370 nan 0.000 0.526 115 I N 1.141 121.795 120.570 0.140 0.000 2.742 115 I HA 0.214 4.384 4.170 0.000 0.000 0.287 115 I C 1.183 177.370 176.117 0.115 0.000 1.186 115 I CA 0.509 61.891 61.300 0.135 0.000 1.417 115 I CB 0.027 38.079 38.000 0.087 0.000 1.377 115 I HN -0.028 nan 8.210 nan 0.000 0.556 116 G N 3.938 112.831 108.800 0.156 0.000 2.313 116 G HA2 0.133 4.093 3.960 0.000 0.000 0.296 116 G HA3 0.133 4.093 3.960 0.000 0.000 0.296 116 G C -1.079 173.876 174.900 0.092 0.000 1.356 116 G CA -0.793 44.339 45.100 0.053 0.000 0.833 116 G HN 0.343 nan 8.290 nan 0.000 0.552 117 T N 1.298 115.848 114.554 -0.006 0.000 2.737 117 T HA 0.489 4.839 4.350 0.000 0.000 0.296 117 T C -0.812 173.810 174.700 -0.130 0.000 0.922 117 T CA 0.540 62.630 62.100 -0.017 0.000 1.079 117 T CB -0.064 68.785 68.868 -0.032 0.000 0.892 117 T HN 0.299 nan 8.240 nan 0.000 0.514 118 Y N 2.409 122.687 120.300 -0.037 0.000 2.330 118 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 118 Y C 0.648 176.578 175.900 0.051 0.000 1.036 118 Y CA -0.891 57.247 58.100 0.063 0.000 1.125 118 Y CB 1.285 39.836 38.460 0.152 0.000 1.194 118 Y HN 0.486 nan 8.280 nan 0.000 0.469 119 Q N 2.410 122.289 119.800 0.132 0.000 2.312 119 Q HA 0.524 4.864 4.340 0.000 0.000 0.263 119 Q C -1.564 174.219 176.000 -0.361 0.000 0.995 119 Q CA -0.768 54.980 55.803 -0.091 0.000 0.853 119 Q CB 1.711 30.380 28.738 -0.115 0.000 1.300 119 Q HN 0.850 nan 8.270 nan 0.000 0.448 120 c N 5.179 123.386 118.600 -0.654 0.000 2.294 120 c HA 0.483 5.053 4.570 0.000 0.000 0.319 120 c C -0.748 172.974 174.090 -0.612 0.000 1.164 120 c CA -0.526 55.112 56.329 -1.152 0.000 1.497 120 c CB -0.366 41.299 42.510 -1.408 0.000 2.061 120 c HN 0.786 nan 8.230 nan 0.000 0.438 121 K N 5.003 125.116 120.400 -0.479 0.000 2.240 121 K HA 0.635 4.955 4.320 0.000 0.000 0.271 121 K C -1.010 175.414 176.600 -0.292 0.000 1.018 121 K CA -0.302 55.805 56.287 -0.300 0.000 0.874 121 K CB 1.172 33.549 32.500 -0.205 0.000 1.098 121 K HN 0.602 nan 8.250 nan 0.000 0.458 122 V N 4.837 124.576 119.914 -0.291 0.000 2.417 122 V HA 0.376 4.496 4.120 0.000 0.000 0.291 122 V C -0.506 175.441 176.094 -0.244 0.000 1.024 122 V CA -0.839 61.252 62.300 -0.348 0.000 0.861 122 V CB 1.557 33.043 31.823 -0.563 0.000 0.985 122 V HN 0.703 nan 8.190 nan 0.000 0.436 123 K N 3.559 123.840 120.400 -0.198 0.000 2.345 123 K HA 0.652 4.972 4.320 0.000 0.000 0.255 123 K C -0.824 175.715 176.600 -0.102 0.000 0.934 123 K CA -0.833 55.381 56.287 -0.122 0.000 0.801 123 K CB 2.443 34.896 32.500 -0.080 0.000 1.137 123 K HN 0.541 nan 8.250 nan 0.000 0.424 124 K N 2.209 122.571 120.400 -0.064 0.000 2.764 124 K HA 0.288 4.609 4.320 0.000 0.000 0.239 124 K C -1.103 175.493 176.600 -0.006 0.000 1.048 124 K CA -0.370 55.906 56.287 -0.019 0.000 1.057 124 K CB 1.360 33.866 32.500 0.010 0.000 1.251 124 K HN 0.816 nan 8.250 nan 0.000 0.524 125 A N 4.137 126.953 122.820 -0.007 0.000 2.587 125 A HA 0.111 4.431 4.320 0.000 0.000 0.235 125 A C -1.547 176.038 177.584 0.002 0.000 1.044 125 A CA -0.576 51.457 52.037 -0.006 0.000 0.754 125 A CB -0.080 18.917 19.000 -0.005 0.000 0.968 125 A HN 0.609 nan 8.150 nan 0.000 0.509 126 P HA 0.036 nan 4.420 nan 0.000 0.245 126 P C 0.800 178.094 177.300 -0.010 0.000 1.212 126 P CA 0.793 63.890 63.100 -0.006 0.000 0.774 126 P CB -0.200 31.498 31.700 -0.003 0.000 0.999 127 G N 0.603 109.399 108.800 -0.007 0.000 2.365 127 G HA2 0.366 4.326 3.960 0.000 0.000 0.249 127 G HA3 0.366 4.326 3.960 0.000 0.000 0.249 127 G C -0.460 174.419 174.900 -0.034 0.000 1.288 127 G CA 0.063 45.156 45.100 -0.012 0.000 0.887 127 G HN 0.032 nan 8.290 nan 0.000 0.524 128 V N 0.832 120.722 119.914 -0.039 0.000 2.686 128 V HA 0.873 4.993 4.120 0.000 0.000 0.306 128 V C 0.105 176.162 176.094 -0.062 0.000 1.065 128 V CA -0.603 61.660 62.300 -0.061 0.000 0.894 128 V CB 1.091 32.882 31.823 -0.054 0.000 1.004 128 V HN 1.337 nan 8.190 nan 0.000 0.424 129 A N 4.073 126.839 122.820 -0.091 0.000 2.606 129 A HA 0.980 5.300 4.320 0.000 0.000 0.293 129 A C -1.077 176.431 177.584 -0.125 0.000 1.082 129 A CA -0.606 51.380 52.037 -0.085 0.000 0.685 129 A CB 2.163 21.127 19.000 -0.059 0.000 1.284 129 A HN 1.322 nan 8.150 nan 0.000 0.408 130 N N 0.182 118.812 118.700 -0.116 0.000 2.308 130 N HA 0.621 5.361 4.740 0.000 0.000 0.283 130 N C -1.161 174.267 175.510 -0.137 0.000 1.105 130 N CA -0.854 52.104 53.050 -0.153 0.000 0.840 130 N CB 2.113 40.520 38.487 -0.133 0.000 1.633 130 N HN 0.676 nan 8.380 nan 0.000 0.476 131 K N 1.133 121.421 120.400 -0.187 0.000 2.371 131 K HA 0.421 4.741 4.320 0.000 0.000 0.251 131 K C -1.322 175.187 176.600 -0.153 0.000 0.934 131 K CA -0.831 55.369 56.287 -0.145 0.000 0.798 131 K CB 1.340 33.758 32.500 -0.137 0.000 1.204 131 K HN 0.543 nan 8.250 nan 0.000 0.427 132 K N 4.569 124.902 120.400 -0.113 0.000 2.323 132 K HA 0.429 4.749 4.320 0.000 0.000 0.259 132 K C -0.730 175.765 176.600 -0.176 0.000 0.947 132 K CA -0.621 55.571 56.287 -0.158 0.000 0.819 132 K CB 1.467 33.846 32.500 -0.202 0.000 1.109 132 K HN 0.515 nan 8.250 nan 0.000 0.429 133 I N 3.885 124.388 120.570 -0.112 0.000 2.355 133 I HA 0.179 4.349 4.170 0.000 0.000 0.288 133 I C -0.063 176.002 176.117 -0.087 0.000 0.999 133 I CA -0.846 60.422 61.300 -0.054 0.000 1.163 133 I CB 0.995 39.037 38.000 0.071 0.000 1.316 133 I HN 0.422 nan 8.210 nan 0.000 0.454 134 H N 6.704 125.839 119.070 0.109 0.000 2.846 134 H HA 0.250 4.806 4.556 0.000 0.000 0.278 134 H C -0.536 174.852 175.328 0.099 0.000 1.117 134 H CA -0.622 55.491 56.048 0.109 0.000 1.406 134 H CB 1.550 31.350 29.762 0.064 0.000 1.445 134 H HN 0.337 nan 8.280 nan 0.000 0.469 135 L N 4.892 126.250 121.223 0.225 0.000 2.276 135 L HA 0.265 4.605 4.340 0.000 0.000 0.286 135 L C -0.676 176.273 176.870 0.131 0.000 1.061 135 L CA -0.472 54.446 54.840 0.130 0.000 0.807 135 L CB 1.051 43.148 42.059 0.065 0.000 1.177 135 L HN 0.240 nan 8.230 nan 0.000 0.429 136 V N 5.627 125.590 119.914 0.082 0.000 2.495 136 V HA 0.493 4.613 4.120 0.000 0.000 0.298 136 V C -0.445 175.676 176.094 0.045 0.000 1.031 136 V CA -0.783 61.557 62.300 0.066 0.000 0.871 136 V CB 1.825 33.680 31.823 0.054 0.000 0.988 136 V HN 0.471 nan 8.190 nan 0.000 0.432 137 V N 6.235 126.176 119.914 0.044 0.000 2.334 137 V HA 0.435 4.555 4.120 0.000 0.000 0.281 137 V C -0.002 176.107 176.094 0.026 0.000 1.016 137 V CA -0.282 62.037 62.300 0.032 0.000 0.832 137 V CB 1.303 33.148 31.823 0.036 0.000 0.999 137 V HN 0.633 nan 8.190 nan 0.000 0.439 138 L N 4.481 125.716 121.223 0.020 0.000 2.416 138 L HA 0.537 4.877 4.340 0.000 0.000 0.262 138 L C 0.536 177.414 176.870 0.014 0.000 1.093 138 L CA -0.709 54.142 54.840 0.017 0.000 0.801 138 L CB 1.421 43.489 42.059 0.015 0.000 1.191 138 L HN 0.291 nan 8.230 nan 0.000 0.459 139 V N 0.000 119.922 119.914 0.013 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 0.011 0.000 1.235 139 V CB 0.000 31.829 31.823 0.010 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556