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 1srh_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE AXXXSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKV 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.526 177.584 -0.096 0.000 1.274 15 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 15 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 16 G N 0.886 109.627 108.800 -0.098 0.000 2.491 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 16 G C 1.461 176.232 174.900 -0.215 0.000 1.180 16 G CA 1.637 46.692 45.100 -0.075 0.000 0.774 16 G HN 0.512 nan 8.290 nan 0.000 0.562 17 I N 0.763 121.036 120.570 -0.495 0.000 2.286 17 I HA -0.060 4.110 4.170 0.000 0.000 0.245 17 I C 1.102 177.194 176.117 -0.042 0.000 1.104 17 I CA 0.424 61.502 61.300 -0.369 0.000 1.397 17 I CB -0.690 36.894 38.000 -0.693 0.000 1.072 17 I HN -0.015 nan 8.210 nan 0.000 0.417 18 T N 1.928 116.375 114.554 -0.177 0.000 2.871 18 T HA 0.385 4.735 4.350 0.000 0.000 0.296 18 T C 0.284 174.899 174.700 -0.140 0.000 0.998 18 T CA 0.767 62.767 62.100 -0.166 0.000 1.162 18 T CB 0.505 69.272 68.868 -0.169 0.000 0.947 18 T HN 0.685 nan 8.240 nan 0.000 0.536 19 G N 2.583 111.274 108.800 -0.182 0.000 2.350 19 G HA2 0.306 4.266 3.960 0.000 0.000 0.282 19 G HA3 0.306 4.266 3.960 0.000 0.000 0.282 19 G C -0.983 173.717 174.900 -0.333 0.000 1.314 19 G CA -0.959 43.970 45.100 -0.285 0.000 0.915 19 G HN 0.661 nan 8.290 nan 0.000 0.499 20 T N 0.533 114.834 114.554 -0.422 0.000 2.795 20 T HA 0.643 4.993 4.350 0.000 0.000 0.282 20 T C -1.171 173.206 174.700 -0.539 0.000 0.980 20 T CA 0.182 62.037 62.100 -0.408 0.000 1.012 20 T CB 0.973 69.654 68.868 -0.311 0.000 0.936 20 T HN 0.479 nan 8.240 nan 0.000 0.457 21 W N 1.562 122.595 121.300 -0.444 0.000 2.950 21 W HA 0.658 5.319 4.660 0.001 0.000 0.340 21 W C -1.274 175.065 176.519 -0.301 0.000 1.139 21 W CA -0.938 56.313 57.345 -0.156 0.000 1.188 21 W CB 1.224 30.750 29.460 0.110 0.000 1.426 21 W HN 0.557 nan 8.180 nan 0.000 0.531 22 Y N 1.858 122.463 120.300 0.508 0.000 2.545 22 Y HA 0.371 4.921 4.550 0.000 0.000 0.348 22 Y C 0.398 176.461 175.900 0.272 0.000 1.002 22 Y CA -1.251 57.056 58.100 0.344 0.000 1.039 22 Y CB 1.570 40.128 38.460 0.163 0.000 1.271 22 Y HN 0.439 nan 8.280 nan 0.000 0.467 23 N N 0.419 119.239 118.700 0.201 0.000 2.530 23 N HA 0.093 4.833 4.740 0.000 0.000 0.283 23 N C 0.694 176.205 175.510 0.003 0.000 1.238 23 N CA -0.738 52.183 53.050 -0.216 0.000 0.971 23 N CB 0.555 38.612 38.487 -0.716 0.000 1.195 23 N HN 0.655 nan 8.380 nan 0.000 0.583 24 Q N -0.029 119.753 119.800 -0.031 0.000 2.364 24 Q HA -0.051 4.289 4.340 0.000 0.000 0.209 24 Q C 1.039 177.062 176.000 0.038 0.000 0.977 24 Q CA 1.385 57.203 55.803 0.025 0.000 0.885 24 Q CB -0.610 28.148 28.738 0.033 0.000 0.941 24 Q HN 0.761 nan 8.270 nan 0.000 0.464 25 L N -0.494 120.757 121.223 0.047 0.000 2.509 25 L HA 0.229 4.569 4.340 0.000 0.000 0.222 25 L C 1.223 178.136 176.870 0.071 0.000 1.123 25 L CA 0.518 55.395 54.840 0.061 0.000 0.856 25 L CB -0.108 41.997 42.059 0.077 0.000 0.985 25 L HN 0.470 nan 8.230 nan 0.000 0.456 26 G N -0.444 108.411 108.800 0.093 0.000 2.144 26 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 26 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 26 G C 0.237 175.246 174.900 0.182 0.000 0.988 26 G CA 0.120 45.281 45.100 0.101 0.000 0.659 26 G HN 0.261 nan 8.290 nan 0.000 0.522 27 S N 0.473 116.298 115.700 0.207 0.000 2.585 27 S HA 0.611 5.081 4.470 0.000 0.000 0.273 27 S C 0.459 175.188 174.600 0.216 0.000 1.339 27 S CA 0.517 58.829 58.200 0.187 0.000 1.028 27 S CB 1.309 64.647 63.200 0.229 0.000 0.906 27 S HN 0.467 nan 8.310 nan 0.000 0.528 28 T N 2.935 117.488 114.554 -0.002 0.000 2.807 28 T HA 0.506 4.856 4.350 0.000 0.000 0.279 28 T C -1.027 173.457 174.700 -0.360 0.000 0.993 28 T CA -0.346 61.669 62.100 -0.141 0.000 0.970 28 T CB 0.477 69.349 68.868 0.006 0.000 0.950 28 T HN 0.445 nan 8.240 nan 0.000 0.441 29 F N 4.408 124.066 119.950 -0.487 0.000 2.499 29 F HA 0.685 5.212 4.527 0.001 0.000 0.333 29 F C -1.525 174.077 175.800 -0.330 0.000 1.138 29 F CA -1.638 56.066 58.000 -0.494 0.000 0.945 29 F CB 0.564 39.177 39.000 -0.645 0.000 1.181 29 F HN 0.449 nan 8.300 nan 0.000 0.435 30 I N 7.562 127.845 120.570 -0.479 0.000 2.362 30 I HA 0.563 4.733 4.170 0.000 0.000 0.289 30 I C -1.010 174.740 176.117 -0.612 0.000 0.994 30 I CA -1.025 59.993 61.300 -0.469 0.000 1.158 30 I CB 1.666 39.509 38.000 -0.261 0.000 1.315 30 I HN 0.485 nan 8.210 nan 0.000 0.451 31 V N 5.199 124.705 119.914 -0.680 0.000 2.925 31 V HA 0.613 4.733 4.120 0.000 0.000 0.311 31 V C -0.706 175.153 176.094 -0.392 0.000 1.104 31 V CA -0.021 61.887 62.300 -0.652 0.000 0.954 31 V CB 2.807 33.932 31.823 -1.164 0.000 1.022 31 V HN 0.755 nan 8.190 nan 0.000 0.427 32 T N 5.041 119.415 114.554 -0.298 0.000 2.841 32 T HA 0.730 5.080 4.350 0.000 0.000 0.285 32 T C -0.368 174.209 174.700 -0.204 0.000 0.991 32 T CA 0.022 61.994 62.100 -0.213 0.000 0.966 32 T CB 1.459 70.242 68.868 -0.142 0.000 0.962 32 T HN 1.113 nan 8.240 nan 0.000 0.438 33 A N 2.628 125.307 122.820 -0.235 0.000 2.276 33 A HA 0.759 5.079 4.320 0.000 0.000 0.300 33 A C 0.739 178.321 177.584 -0.003 0.000 1.235 33 A CA -0.567 51.327 52.037 -0.240 0.000 0.867 33 A CB 0.279 18.870 19.000 -0.682 0.000 1.137 33 A HN 0.942 nan 8.150 nan 0.000 0.527 34 G N 0.216 109.100 108.800 0.141 0.000 2.476 34 G HA2 0.492 4.452 3.960 0.000 0.000 0.286 34 G HA3 0.492 4.452 3.960 0.000 0.000 0.286 34 G C 0.969 175.969 174.900 0.167 0.000 1.177 34 G CA 0.080 45.247 45.100 0.112 0.000 0.870 34 G HN 1.290 nan 8.290 nan 0.000 0.528 35 A N 0.332 123.203 122.820 0.084 0.000 2.121 35 A HA -0.017 4.303 4.320 0.000 0.000 0.218 35 A C 1.753 179.342 177.584 0.009 0.000 1.154 35 A CA 1.865 53.937 52.037 0.059 0.000 0.679 35 A CB -0.146 18.872 19.000 0.031 0.000 0.795 35 A HN 0.646 nan 8.150 nan 0.000 0.458 36 D N -2.138 118.263 120.400 0.002 0.000 2.328 36 D HA 0.252 4.892 4.640 0.000 0.000 0.221 36 D C 1.081 177.318 176.300 -0.104 0.000 1.072 36 D CA 0.783 54.759 54.000 -0.040 0.000 0.850 36 D CB -0.519 40.272 40.800 -0.015 0.000 0.922 36 D HN 0.718 nan 8.370 nan 0.000 0.516 37 G N -0.309 108.380 108.800 -0.184 0.000 2.141 37 G HA2 -0.103 3.857 3.960 0.000 0.000 0.231 37 G HA3 -0.103 3.857 3.960 0.000 0.000 0.231 37 G C 0.402 175.271 174.900 -0.052 0.000 0.984 37 G CA 0.053 44.870 45.100 -0.473 0.000 0.660 37 G HN 0.793 nan 8.290 nan 0.000 0.525 38 A N -0.098 122.798 122.820 0.127 0.000 2.316 38 A HA 0.827 5.147 4.320 0.000 0.000 0.284 38 A C 0.144 177.857 177.584 0.216 0.000 1.115 38 A CA -0.121 52.005 52.037 0.149 0.000 0.812 38 A CB 0.688 19.734 19.000 0.076 0.000 1.064 38 A HN 0.856 nan 8.150 nan 0.000 0.489 39 L N 1.940 123.249 121.223 0.143 0.000 2.381 39 L HA 0.658 4.998 4.340 0.000 0.000 0.274 39 L C 0.067 176.941 176.870 0.006 0.000 0.988 39 L CA -0.410 54.457 54.840 0.046 0.000 0.824 39 L CB 2.355 44.453 42.059 0.065 0.000 1.263 39 L HN 0.946 nan 8.230 nan 0.000 0.410 40 T N -0.410 114.106 114.554 -0.063 0.000 2.900 40 T HA 0.935 5.285 4.350 0.000 0.000 0.303 40 T C -0.329 174.292 174.700 -0.132 0.000 1.142 40 T CA -0.125 61.938 62.100 -0.061 0.000 1.007 40 T CB 2.646 71.493 68.868 -0.036 0.000 1.156 40 T HN 0.940 nan 8.240 nan 0.000 0.490 41 G N 0.893 109.629 108.800 -0.106 0.000 2.367 41 G HA2 0.562 4.522 3.960 0.000 0.000 0.272 41 G HA3 0.562 4.522 3.960 0.000 0.000 0.272 41 G C -0.752 174.112 174.900 -0.060 0.000 1.271 41 G CA 0.000 45.014 45.100 -0.144 0.000 0.893 41 G HN 1.789 nan 8.290 nan 0.000 0.485 42 T N -2.769 111.752 114.554 -0.055 0.000 2.903 42 T HA 0.697 5.047 4.350 0.000 0.000 0.299 42 T C -1.692 173.087 174.700 0.131 0.000 1.093 42 T CA -0.624 61.511 62.100 0.057 0.000 1.002 42 T CB 2.468 71.357 68.868 0.034 0.000 1.127 42 T HN 1.219 nan 8.240 nan 0.000 0.488 43 Y N 0.391 120.768 120.300 0.129 0.000 2.425 43 Y HA 0.548 5.099 4.550 0.001 0.000 0.344 43 Y C -0.677 175.432 175.900 0.349 0.000 0.969 43 Y CA -0.767 57.462 58.100 0.214 0.000 1.052 43 Y CB 1.927 40.504 38.460 0.195 0.000 1.215 43 Y HN 0.789 nan 8.280 nan 0.000 0.451 44 E N 3.680 123.917 120.200 0.062 0.000 2.182 44 E HA 0.244 4.594 4.350 0.000 0.000 0.258 44 E C -1.223 175.511 176.600 0.224 0.000 0.879 44 E CA -0.695 55.849 56.400 0.240 0.000 0.754 44 E CB 1.872 31.647 29.700 0.125 0.000 1.162 44 E HN 0.440 nan 8.360 nan 0.000 0.419 45 S N 1.701 117.684 115.700 0.473 0.000 2.525 45 S HA 0.404 4.874 4.470 0.000 0.000 0.278 45 S C 0.822 175.533 174.600 0.184 0.000 1.234 45 S CA -0.135 58.294 58.200 0.381 0.000 1.058 45 S CB 1.200 64.567 63.200 0.278 0.000 0.983 45 S HN 0.620 nan 8.310 nan 0.000 0.495 46 A N 4.374 127.278 122.820 0.141 0.000 2.021 46 A HA 0.334 4.654 4.320 0.000 0.000 0.216 46 A C 0.869 178.466 177.584 0.022 0.000 1.163 46 A CA 1.035 53.120 52.037 0.080 0.000 0.676 46 A CB -0.432 18.619 19.000 0.085 0.000 0.818 46 A HN 1.180 nan 8.150 nan 0.000 0.453 47 V N -5.230 114.670 119.914 -0.023 0.000 3.158 47 V HA 0.890 5.010 4.120 0.000 0.000 0.315 47 V C 0.522 176.491 176.094 -0.209 0.000 1.148 47 V CA -0.416 61.829 62.300 -0.092 0.000 1.042 47 V CB 0.575 32.349 31.823 -0.081 0.000 1.101 47 V HN 1.878 nan 8.190 nan 0.000 0.448 48 G N 0.985 109.663 108.800 -0.204 0.000 2.632 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 48 G C -0.199 174.584 174.900 -0.195 0.000 1.341 48 G CA 0.170 45.106 45.100 -0.274 0.000 0.880 48 G HN 1.642 nan 8.290 nan 0.000 0.566 49 N N 1.169 119.744 118.700 -0.209 0.000 2.918 49 N HA 0.540 5.280 4.740 0.000 0.000 0.247 49 N C 0.002 175.480 175.510 -0.053 0.000 1.117 49 N CA 0.445 53.439 53.050 -0.094 0.000 1.005 49 N CB 0.029 38.477 38.487 -0.066 0.000 1.297 49 N HN 1.275 nan 8.380 nan 0.000 0.513 50 A N 2.445 125.265 122.820 0.000 0.000 2.556 50 A HA 0.650 4.970 4.320 0.000 0.000 0.294 50 A C -1.272 176.441 177.584 0.215 0.000 1.091 50 A CA -0.670 51.484 52.037 0.195 0.000 0.704 50 A CB 1.616 20.729 19.000 0.188 0.000 1.300 50 A HN 0.681 nan 8.150 nan 0.000 0.406 51 E N 0.373 120.775 120.200 0.336 0.000 2.378 51 E HA 0.593 4.943 4.350 0.000 0.000 0.283 51 E C -0.344 176.308 176.600 0.086 0.000 0.979 51 E CA -0.064 56.432 56.400 0.160 0.000 0.795 51 E CB 1.275 31.008 29.700 0.055 0.000 1.221 51 E HN 1.960 nan 8.360 nan 0.000 0.428 52 S N 0.570 116.287 115.700 0.028 0.000 3.740 52 S HA -0.176 4.294 4.470 0.000 0.000 0.637 52 S C -0.659 173.951 174.600 0.017 0.000 2.126 52 S CA 0.505 58.679 58.200 -0.044 0.000 2.309 52 S CB -0.313 62.798 63.200 -0.147 0.000 0.330 52 S HN 0.840 nan 8.310 nan 0.000 1.786 53 R N 0.402 120.883 120.500 -0.031 0.000 2.573 53 R HA 0.684 5.024 4.340 0.000 0.000 0.272 53 R C -1.196 175.009 176.300 -0.158 0.000 1.009 53 R CA -0.491 55.641 56.100 0.054 0.000 1.059 53 R CB 0.279 30.632 30.300 0.088 0.000 1.112 53 R HN 0.568 nan 8.270 nan 0.000 0.517 54 Y N -0.485 119.938 120.300 0.206 0.000 2.499 54 Y HA 0.278 4.828 4.550 0.001 0.000 0.347 54 Y C 0.199 176.142 175.900 0.072 0.000 0.987 54 Y CA -1.204 56.974 58.100 0.130 0.000 1.044 54 Y CB 2.054 40.573 38.460 0.098 0.000 1.245 54 Y HN 0.233 nan 8.280 nan 0.000 0.461 55 V N 4.636 124.646 119.914 0.161 0.000 2.637 55 V HA 0.169 4.289 4.120 0.000 0.000 0.296 55 V C -0.187 175.953 176.094 0.077 0.000 1.046 55 V CA -0.120 62.232 62.300 0.087 0.000 1.066 55 V CB 0.478 32.332 31.823 0.051 0.000 0.968 55 V HN 0.575 nan 8.190 nan 0.000 0.483 56 L N 3.354 124.620 121.223 0.070 0.000 2.341 56 L HA 1.007 5.347 4.340 0.000 0.000 0.267 56 L C -0.470 176.443 176.870 0.072 0.000 1.009 56 L CA -0.157 54.737 54.840 0.090 0.000 0.819 56 L CB 2.351 44.477 42.059 0.113 0.000 1.323 56 L HN 0.547 nan 8.230 nan 0.000 0.425 57 T N 0.655 115.281 114.554 0.120 0.000 2.956 57 T HA 0.873 5.223 4.350 0.000 0.000 0.312 57 T C -0.595 174.216 174.700 0.185 0.000 1.151 57 T CA 0.154 62.318 62.100 0.108 0.000 1.024 57 T CB 1.270 70.179 68.868 0.069 0.000 1.140 57 T HN 1.361 nan 8.240 nan 0.000 0.473 58 G N 2.772 111.678 108.800 0.177 0.000 2.606 58 G HA2 0.733 4.693 3.960 0.000 0.000 0.300 58 G HA3 0.733 4.693 3.960 0.000 0.000 0.300 58 G C -1.996 173.016 174.900 0.187 0.000 1.360 58 G CA -0.778 44.461 45.100 0.231 0.000 0.783 58 G HN 0.683 nan 8.290 nan 0.000 0.484 59 R N -1.055 119.569 120.500 0.208 0.000 2.771 59 R HA 0.621 4.961 4.340 0.000 0.000 0.274 59 R C -1.576 174.883 176.300 0.265 0.000 0.987 59 R CA -0.684 55.525 56.100 0.181 0.000 0.908 59 R CB 1.742 32.097 30.300 0.092 0.000 1.213 59 R HN 0.856 nan 8.270 nan 0.000 0.468 60 Y N -2.187 118.144 120.300 0.052 0.000 2.615 60 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 60 Y C -0.836 175.088 175.900 0.040 0.000 1.089 60 Y CA -1.656 56.476 58.100 0.053 0.000 1.049 60 Y CB 1.030 39.512 38.460 0.036 0.000 1.296 60 Y HN 0.422 nan 8.280 nan 0.000 0.470 61 D N 1.338 121.729 120.400 -0.015 0.000 2.344 61 D HA 0.140 4.780 4.640 0.000 0.000 0.253 61 D C 0.702 176.891 176.300 -0.184 0.000 1.255 61 D CA 0.462 54.404 54.000 -0.096 0.000 0.894 61 D CB 0.891 41.715 40.800 0.040 0.000 1.067 61 D HN 0.688 nan 8.370 nan 0.000 0.492 62 S N 2.333 117.786 115.700 -0.412 0.000 2.603 62 S HA 0.207 4.677 4.470 0.000 0.000 0.220 62 S C 0.820 175.385 174.600 -0.058 0.000 0.967 62 S CA -0.068 57.948 58.200 -0.307 0.000 0.920 62 S CB 0.265 63.234 63.200 -0.385 0.000 0.773 62 S HN 0.452 nan 8.310 nan 0.000 0.529 63 A N 2.328 125.128 122.820 -0.034 0.000 3.370 63 A HA 0.570 4.890 4.320 0.000 0.000 0.295 63 A C -2.624 174.980 177.584 0.033 0.000 1.030 63 A CA -1.216 50.827 52.037 0.010 0.000 0.883 63 A CB 0.386 19.381 19.000 -0.008 0.000 1.191 63 A HN 0.383 nan 8.150 nan 0.000 0.507 64 P HA 0.451 nan 4.420 nan 0.000 0.273 64 P C 0.528 177.868 177.300 0.067 0.000 1.250 64 P CA 0.064 63.213 63.100 0.083 0.000 0.793 64 P CB 0.802 32.581 31.700 0.132 0.000 1.011 70 G N 1.105 109.941 108.800 0.060 0.000 2.651 70 G HA2 0.498 4.458 3.960 0.000 0.000 0.260 70 G HA3 0.498 4.458 3.960 0.000 0.000 0.260 70 G C -0.562 174.418 174.900 0.134 0.000 1.216 70 G CA -0.141 45.006 45.100 0.078 0.000 0.913 70 G HN 0.572 nan 8.290 nan 0.000 0.535 71 T N 0.810 115.491 114.554 0.211 0.000 2.743 71 T HA 0.543 4.893 4.350 0.000 0.000 0.292 71 T C 0.570 175.407 174.700 0.228 0.000 0.972 71 T CA -0.013 62.240 62.100 0.254 0.000 0.967 71 T CB 1.153 70.248 68.868 0.379 0.000 0.926 71 T HN 0.812 nan 8.240 nan 0.000 0.459 72 A N 4.679 127.604 122.820 0.176 0.000 2.440 72 A HA 0.711 5.031 4.320 0.000 0.000 0.251 72 A C 0.121 177.821 177.584 0.194 0.000 1.089 72 A CA -0.402 51.727 52.037 0.154 0.000 0.779 72 A CB -0.140 18.924 19.000 0.106 0.000 1.022 72 A HN 0.958 nan 8.150 nan 0.000 0.492 73 L N -0.223 121.118 121.223 0.196 0.000 2.765 73 L HA 1.024 5.364 4.340 0.000 0.000 0.263 73 L C -0.348 176.648 176.870 0.210 0.000 1.068 73 L CA -0.530 54.456 54.840 0.243 0.000 0.903 73 L CB 1.685 43.919 42.059 0.292 0.000 1.512 73 L HN 1.138 nan 8.230 nan 0.000 0.404 74 G N -0.272 108.681 108.800 0.254 0.000 2.632 74 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 74 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 74 G C -2.571 172.523 174.900 0.323 0.000 1.465 74 G CA -0.161 45.040 45.100 0.168 0.000 0.824 74 G HN 1.326 nan 8.290 nan 0.000 0.509 75 W N -0.244 121.106 121.300 0.083 0.000 3.146 75 W HA 0.790 5.451 4.660 0.002 0.000 0.319 75 W C -1.122 175.478 176.519 0.134 0.000 1.258 75 W CA -1.204 56.176 57.345 0.060 0.000 1.189 75 W CB 0.958 30.408 29.460 -0.018 0.000 1.412 75 W HN 0.612 nan 8.180 nan 0.000 0.567 76 T N 1.870 116.577 114.554 0.255 0.000 2.887 76 T HA 0.690 5.040 4.350 0.000 0.000 0.288 76 T C -1.433 173.342 174.700 0.124 0.000 1.021 76 T CA -0.713 61.451 62.100 0.107 0.000 1.000 76 T CB 1.918 70.799 68.868 0.022 0.000 1.034 76 T HN 0.467 nan 8.240 nan 0.000 0.467 77 V N 1.768 121.633 119.914 -0.081 0.000 2.569 77 V HA 0.703 4.823 4.120 0.000 0.000 0.301 77 V C -0.248 175.453 176.094 -0.656 0.000 1.044 77 V CA -1.031 61.035 62.300 -0.389 0.000 0.874 77 V CB 1.600 32.988 31.823 -0.725 0.000 1.002 77 V HN 1.121 nan 8.190 nan 0.000 0.424 78 A N 3.979 126.545 122.820 -0.422 0.000 2.289 78 A HA 0.573 4.893 4.320 0.000 0.000 0.298 78 A C -0.481 176.894 177.584 -0.349 0.000 1.208 78 A CA -0.419 51.423 52.037 -0.325 0.000 0.845 78 A CB 0.183 19.122 19.000 -0.103 0.000 1.125 78 A HN 0.933 nan 8.150 nan 0.000 0.517 79 W N 2.860 124.090 121.300 -0.117 0.000 1.303 79 W HA 0.380 5.039 4.660 -0.001 0.000 0.478 79 W C 0.683 177.222 176.519 0.033 0.000 0.604 79 W CA -0.071 57.105 57.345 -0.282 0.000 2.319 79 W CB 0.117 29.357 29.460 -0.366 0.000 1.443 79 W HN 0.555 nan 8.180 nan 0.000 0.249 80 K N 2.683 123.319 120.400 0.394 0.000 2.565 80 K HA 0.291 4.611 4.320 0.000 0.000 0.249 80 K C -0.767 176.023 176.600 0.317 0.000 0.958 80 K CA -0.674 55.807 56.287 0.324 0.000 0.806 80 K CB 0.490 33.072 32.500 0.137 0.000 1.194 80 K HN 0.138 nan 8.250 nan 0.000 0.434 81 N N 1.504 120.314 118.700 0.183 0.000 3.439 81 N HA 0.365 5.106 4.740 0.000 0.000 0.343 81 N C -0.147 175.291 175.510 -0.121 0.000 1.597 81 N CA -0.642 52.380 53.050 -0.047 0.000 0.733 81 N CB 0.109 38.419 38.487 -0.296 0.000 1.973 81 N HN 0.316 nan 8.380 nan 0.000 0.646 82 N N -1.271 117.235 118.700 -0.324 0.000 2.494 82 N HA 0.030 4.770 4.740 0.000 0.000 0.182 82 N C 0.247 175.360 175.510 -0.662 0.000 1.076 82 N CA 0.854 53.572 53.050 -0.554 0.000 0.908 82 N CB -0.180 37.874 38.487 -0.722 0.000 0.967 82 N HN 0.495 nan 8.380 nan 0.000 0.449 83 Y N -0.033 120.251 120.300 -0.026 0.000 2.558 83 Y HA 0.329 4.879 4.550 0.000 0.000 0.273 83 Y C 0.624 176.540 175.900 0.026 0.000 1.100 83 Y CA -0.105 57.992 58.100 -0.005 0.000 1.276 83 Y CB 0.575 39.023 38.460 -0.019 0.000 1.196 83 Y HN -0.180 nan 8.280 nan 0.000 0.527 84 R N 0.011 120.619 120.500 0.180 0.000 2.739 84 R HA 0.449 4.789 4.340 0.000 0.000 0.271 84 R C -1.739 174.650 176.300 0.149 0.000 1.010 84 R CA -0.986 55.212 56.100 0.163 0.000 0.897 84 R CB 1.476 31.913 30.300 0.229 0.000 1.236 84 R HN -0.162 nan 8.270 nan 0.000 0.466 85 N N 0.104 118.822 118.700 0.031 0.000 2.533 85 N HA 0.326 5.066 4.740 0.000 0.000 0.289 85 N C -0.788 174.552 175.510 -0.283 0.000 1.103 85 N CA -0.278 52.694 53.050 -0.130 0.000 0.877 85 N CB 2.116 40.454 38.487 -0.248 0.000 1.419 85 N HN 0.774 nan 8.380 nan 0.000 0.517 86 A N 2.102 124.845 122.820 -0.130 0.000 2.308 86 A HA 0.153 4.473 4.320 0.000 0.000 0.217 86 A C -0.022 177.550 177.584 -0.021 0.000 1.216 86 A CA 0.115 52.106 52.037 -0.078 0.000 0.864 86 A CB -0.461 18.521 19.000 -0.030 0.000 0.902 86 A HN 0.795 nan 8.150 nan 0.000 0.499 87 H N 0.571 119.696 119.070 0.091 0.000 2.672 87 H HA -0.147 4.409 4.556 0.000 0.000 0.325 87 H C 0.065 175.428 175.328 0.059 0.000 1.158 87 H CA 0.950 57.036 56.048 0.063 0.000 1.134 87 H CB -2.063 27.720 29.762 0.035 0.000 1.553 87 H HN 0.827 nan 8.280 nan 0.000 0.419 88 S N -1.676 114.125 115.700 0.168 0.000 2.587 88 S HA 0.894 5.364 4.470 0.000 0.000 0.269 88 S C -0.857 173.845 174.600 0.169 0.000 1.154 88 S CA -0.496 57.799 58.200 0.158 0.000 0.824 88 S CB 2.931 66.219 63.200 0.146 0.000 1.118 88 S HN 0.967 nan 8.310 nan 0.000 0.462 89 A N 0.769 123.645 122.820 0.094 0.000 2.486 89 A HA 0.837 5.157 4.320 0.000 0.000 0.300 89 A C -0.615 176.920 177.584 -0.082 0.000 1.048 89 A CA -0.726 51.269 52.037 -0.071 0.000 0.696 89 A CB 1.703 20.649 19.000 -0.090 0.000 1.278 89 A HN 0.878 nan 8.150 nan 0.000 0.405 90 T N 2.058 116.471 114.554 -0.234 0.000 2.829 90 T HA 0.687 5.037 4.350 0.000 0.000 0.280 90 T C -0.056 174.353 174.700 -0.485 0.000 0.999 90 T CA -0.157 61.691 62.100 -0.420 0.000 0.983 90 T CB 1.368 69.781 68.868 -0.758 0.000 0.968 90 T HN 1.003 nan 8.240 nan 0.000 0.446 91 T N 0.425 114.713 114.554 -0.443 0.000 2.792 91 T HA 0.570 4.920 4.350 0.000 0.000 0.280 91 T C -0.904 173.551 174.700 -0.408 0.000 0.990 91 T CA -0.862 61.055 62.100 -0.304 0.000 0.960 91 T CB 0.948 69.724 68.868 -0.153 0.000 0.939 91 T HN 0.571 nan 8.240 nan 0.000 0.439 92 W N 2.081 122.985 121.300 -0.659 0.000 2.429 92 W HA 0.558 5.219 4.660 0.002 0.000 0.314 92 W C 0.086 176.271 176.519 -0.556 0.000 1.062 92 W CA -0.915 55.995 57.345 -0.726 0.000 1.211 92 W CB 2.102 30.678 29.460 -1.473 0.000 1.305 92 W HN 0.654 nan 8.180 nan 0.000 0.476 93 S N 2.055 117.711 115.700 -0.072 0.000 2.519 93 S HA 0.851 5.321 4.470 0.000 0.000 0.309 93 S C -0.040 174.585 174.600 0.042 0.000 1.100 93 S CA -0.110 58.079 58.200 -0.017 0.000 1.059 93 S CB 1.166 64.358 63.200 -0.014 0.000 1.008 93 S HN 0.725 nan 8.310 nan 0.000 0.478 94 G N 2.732 111.580 108.800 0.080 0.000 2.578 94 G HA2 0.580 4.541 3.960 0.000 0.000 0.302 94 G HA3 0.580 4.541 3.960 0.000 0.000 0.302 94 G C -2.102 172.883 174.900 0.142 0.000 1.243 94 G CA -0.727 44.446 45.100 0.122 0.000 0.843 94 G HN 0.806 nan 8.290 nan 0.000 0.486 95 Q N -1.233 118.662 119.800 0.158 0.000 2.379 95 Q HA 0.596 4.936 4.340 0.000 0.000 0.278 95 Q C -1.943 174.173 176.000 0.195 0.000 1.068 95 Q CA -1.043 54.862 55.803 0.170 0.000 0.816 95 Q CB 2.661 31.476 28.738 0.128 0.000 1.387 95 Q HN 0.716 nan 8.270 nan 0.000 0.413 96 Y N 1.682 122.036 120.300 0.090 0.000 2.308 96 Y HA 0.561 5.111 4.550 -0.000 0.000 0.329 96 Y C -1.413 174.557 175.900 0.117 0.000 1.111 96 Y CA -0.524 57.624 58.100 0.079 0.000 1.179 96 Y CB 1.392 39.882 38.460 0.050 0.000 1.201 96 Y HN 0.493 nan 8.280 nan 0.000 0.483 97 V N 7.172 126.749 119.914 -0.561 0.000 2.409 97 V HA 0.508 4.628 4.120 0.000 0.000 0.290 97 V C 0.539 176.266 176.094 -0.612 0.000 1.017 97 V CA -0.493 61.536 62.300 -0.450 0.000 0.841 97 V CB 0.905 32.648 31.823 -0.134 0.000 1.003 97 V HN 1.094 nan 8.190 nan 0.000 0.426 98 G N 2.377 110.826 108.800 -0.586 0.000 2.621 98 G HA2 0.751 4.711 3.960 0.000 0.000 0.271 98 G HA3 0.751 4.711 3.960 0.000 0.000 0.271 98 G C 0.332 175.185 174.900 -0.079 0.000 1.236 98 G CA 0.356 45.296 45.100 -0.266 0.000 0.958 98 G HN 1.524 nan 8.290 nan 0.000 0.512 99 G N -1.896 106.905 108.800 0.001 0.000 2.270 99 G HA2 0.443 4.403 3.960 0.000 0.000 0.268 99 G HA3 0.443 4.403 3.960 0.000 0.000 0.268 99 G C 0.946 175.860 174.900 0.023 0.000 1.312 99 G CA 0.624 45.732 45.100 0.013 0.000 1.050 99 G HN 1.578 nan 8.290 nan 0.000 0.474 100 A N 0.033 122.864 122.820 0.019 0.000 1.851 100 A HA 0.220 4.540 4.320 0.000 0.000 0.216 100 A C 1.416 179.012 177.584 0.019 0.000 1.195 100 A CA 2.388 54.435 52.037 0.017 0.000 0.622 100 A CB -0.822 18.187 19.000 0.015 0.000 0.831 100 A HN 1.517 nan 8.150 nan 0.000 0.444 101 E N 0.390 120.606 120.200 0.027 0.000 1.998 101 E HA 0.598 4.948 4.350 0.000 0.000 0.257 101 E C -0.257 176.383 176.600 0.066 0.000 1.038 101 E CA -0.206 56.220 56.400 0.043 0.000 0.869 101 E CB 0.466 30.196 29.700 0.050 0.000 1.135 101 E HN 0.425 nan 8.360 nan 0.000 0.430 102 A N 4.334 127.202 122.820 0.080 0.000 2.488 102 A HA 0.348 4.668 4.320 0.000 0.000 0.249 102 A C -0.129 177.667 177.584 0.354 0.000 1.083 102 A CA -0.407 51.724 52.037 0.157 0.000 0.768 102 A CB 0.340 19.489 19.000 0.248 0.000 1.017 102 A HN 0.551 nan 8.150 nan 0.000 0.496 103 R N 1.231 121.939 120.500 0.345 0.000 2.771 103 R HA 0.564 4.904 4.340 0.000 0.000 0.274 103 R C -1.467 175.016 176.300 0.306 0.000 0.987 103 R CA -0.593 55.766 56.100 0.431 0.000 0.908 103 R CB 1.733 32.177 30.300 0.239 0.000 1.213 103 R HN 0.693 nan 8.270 nan 0.000 0.468 104 I N 2.570 123.320 120.570 0.300 0.000 2.420 104 I HA 0.263 4.433 4.170 0.000 0.000 0.282 104 I C -0.468 175.844 176.117 0.325 0.000 1.019 104 I CA -0.728 60.689 61.300 0.196 0.000 1.130 104 I CB 1.466 39.429 38.000 -0.061 0.000 1.262 104 I HN 0.167 nan 8.210 nan 0.000 0.454 105 N N 5.245 124.091 118.700 0.243 0.000 2.422 105 N HA 0.417 5.157 4.740 0.000 0.000 0.266 105 N C -0.233 175.421 175.510 0.241 0.000 1.007 105 N CA -0.148 53.038 53.050 0.227 0.000 0.941 105 N CB 1.939 40.514 38.487 0.146 0.000 1.115 105 N HN 0.630 nan 8.380 nan 0.000 0.492 106 T N -0.930 113.803 114.554 0.299 0.000 2.901 106 T HA 0.532 4.882 4.350 0.000 0.000 0.293 106 T C -0.662 174.180 174.700 0.236 0.000 1.084 106 T CA -0.887 61.388 62.100 0.291 0.000 1.008 106 T CB 2.108 71.253 68.868 0.460 0.000 1.170 106 T HN 0.298 nan 8.240 nan 0.000 0.509 107 Q N 0.881 120.763 119.800 0.137 0.000 2.375 107 Q HA 0.541 4.881 4.340 0.000 0.000 0.271 107 Q C -1.259 174.725 176.000 -0.028 0.000 1.074 107 Q CA -0.938 54.854 55.803 -0.018 0.000 0.808 107 Q CB 2.604 31.303 28.738 -0.066 0.000 1.327 107 Q HN 0.848 nan 8.270 nan 0.000 0.441 108 W N 2.361 123.542 121.300 -0.198 0.000 2.962 108 W HA 0.745 5.405 4.660 -0.001 0.000 0.341 108 W C -2.057 174.263 176.519 -0.333 0.000 1.155 108 W CA -1.081 55.999 57.345 -0.442 0.000 1.165 108 W CB 0.817 29.738 29.460 -0.898 0.000 1.435 108 W HN 0.429 nan 8.180 nan 0.000 0.546 109 L N 3.791 125.053 121.223 0.065 0.000 2.376 109 L HA 0.413 4.753 4.340 0.000 0.000 0.275 109 L C -0.895 176.011 176.870 0.060 0.000 0.987 109 L CA -1.002 53.873 54.840 0.057 0.000 0.828 109 L CB 1.886 43.919 42.059 -0.044 0.000 1.249 109 L HN 0.321 nan 8.230 nan 0.000 0.409 110 L N 3.298 124.613 121.223 0.152 0.000 2.295 110 L HA 0.553 4.893 4.340 0.000 0.000 0.281 110 L C -0.383 176.500 176.870 0.021 0.000 1.018 110 L CA 0.320 55.178 54.840 0.029 0.000 0.841 110 L CB 1.529 43.576 42.059 -0.020 0.000 1.218 110 L HN 0.460 nan 8.230 nan 0.000 0.424 111 T N 2.971 117.525 114.554 -0.001 0.000 2.795 111 T HA 0.545 4.895 4.350 0.000 0.000 0.282 111 T C -0.054 174.651 174.700 0.008 0.000 0.980 111 T CA -0.414 61.682 62.100 -0.006 0.000 1.012 111 T CB 1.147 70.007 68.868 -0.014 0.000 0.936 111 T HN 0.639 nan 8.240 nan 0.000 0.457 112 S N 1.558 117.254 115.700 -0.006 0.000 2.525 112 S HA 0.616 5.086 4.470 0.000 0.000 0.290 112 S C 0.761 175.362 174.600 0.003 0.000 1.152 112 S CA -0.907 57.299 58.200 0.009 0.000 1.072 112 S CB 1.344 64.535 63.200 -0.015 0.000 1.027 112 S HN 0.913 nan 8.310 nan 0.000 0.500 113 G N 2.038 110.856 108.800 0.031 0.000 2.365 113 G HA2 0.456 4.416 3.960 0.000 0.000 0.249 113 G HA3 0.456 4.416 3.960 0.000 0.000 0.249 113 G C 0.096 174.983 174.900 -0.023 0.000 1.288 113 G CA -0.171 44.932 45.100 0.005 0.000 0.887 113 G HN 0.719 nan 8.290 nan 0.000 0.524 114 T N -1.097 113.436 114.554 -0.036 0.000 2.841 114 T HA 0.723 5.073 4.350 0.000 0.000 0.296 114 T C 0.465 175.143 174.700 -0.037 0.000 1.166 114 T CA -0.139 61.933 62.100 -0.048 0.000 1.007 114 T CB 1.413 70.236 68.868 -0.075 0.000 1.253 114 T HN 0.827 nan 8.240 nan 0.000 0.511 115 T N -0.434 114.101 114.554 -0.032 0.000 2.766 115 T HA 0.318 4.668 4.350 0.000 0.000 0.295 115 T C 1.123 175.823 174.700 -0.000 0.000 1.024 115 T CA -0.540 61.551 62.100 -0.014 0.000 1.018 115 T CB 0.387 69.250 68.868 -0.008 0.000 1.002 115 T HN 0.649 nan 8.240 nan 0.000 0.532 116 E N 0.613 120.822 120.200 0.014 0.000 2.110 116 E HA -0.130 4.220 4.350 0.000 0.000 0.193 116 E C 2.443 179.081 176.600 0.063 0.000 0.988 116 E CA 1.413 57.832 56.400 0.032 0.000 0.804 116 E CB -0.726 28.991 29.700 0.029 0.000 0.745 116 E HN 0.825 nan 8.360 nan 0.000 0.458 117 A N 1.656 124.516 122.820 0.066 0.000 1.930 117 A HA -0.142 4.178 4.320 0.000 0.000 0.217 117 A C 1.698 179.388 177.584 0.177 0.000 1.175 117 A CA 1.259 53.364 52.037 0.113 0.000 0.627 117 A CB -0.179 18.872 19.000 0.085 0.000 0.815 117 A HN 0.099 nan 8.150 nan 0.000 0.443 118 N N -0.380 118.357 118.700 0.061 0.000 2.270 118 N HA 0.256 4.996 4.740 0.000 0.000 0.198 118 N C 1.351 176.740 175.510 -0.201 0.000 1.117 118 N CA 0.740 53.738 53.050 -0.088 0.000 0.845 118 N CB 0.026 38.446 38.487 -0.112 0.000 0.980 118 N HN 0.420 nan 8.380 nan 0.000 0.486 119 A N 1.246 124.040 122.820 -0.044 0.000 1.978 119 A HA -0.140 4.180 4.320 0.000 0.000 0.220 119 A C 1.928 179.487 177.584 -0.043 0.000 1.170 119 A CA 1.022 53.038 52.037 -0.035 0.000 0.636 119 A CB -0.953 18.064 19.000 0.030 0.000 0.810 119 A HN 0.648 nan 8.150 nan 0.000 0.448 120 W N 1.147 122.444 121.300 -0.005 0.000 2.350 120 W HA -0.112 4.546 4.660 -0.003 0.000 0.289 120 W C 0.877 177.392 176.519 -0.007 0.000 1.215 120 W CA 1.482 58.823 57.345 -0.007 0.000 1.236 120 W CB -0.384 29.072 29.460 -0.007 0.000 1.130 120 W HN 0.404 nan 8.180 nan 0.000 0.541 121 K N 1.999 121.841 120.400 -0.930 0.000 2.699 121 K HA 0.150 4.470 4.320 0.000 0.000 0.210 121 K C 1.032 177.381 176.600 -0.419 0.000 1.076 121 K CA 0.642 56.437 56.287 -0.820 0.000 1.109 121 K CB -0.459 31.244 32.500 -1.327 0.000 0.862 121 K HN 0.144 nan 8.250 nan 0.000 0.470 122 S N -0.569 114.978 115.700 -0.256 0.000 2.470 122 S HA 0.036 4.506 4.470 0.000 0.000 0.225 122 S C 0.405 174.951 174.600 -0.090 0.000 1.006 122 S CA 0.098 58.209 58.200 -0.148 0.000 0.934 122 S CB -0.215 62.927 63.200 -0.097 0.000 0.778 122 S HN 0.263 nan 8.310 nan 0.000 0.517 123 T N 2.715 117.224 114.554 -0.075 0.000 2.809 123 T HA 0.600 4.950 4.350 0.000 0.000 0.284 123 T C -0.559 174.125 174.700 -0.027 0.000 0.992 123 T CA -0.629 61.449 62.100 -0.035 0.000 0.957 123 T CB 1.502 70.355 68.868 -0.025 0.000 0.942 123 T HN 0.183 nan 8.240 nan 0.000 0.439 124 L N 2.767 124.001 121.223 0.018 0.000 2.379 124 L HA 0.796 5.136 4.340 0.000 0.000 0.269 124 L C -0.112 176.744 176.870 -0.024 0.000 1.084 124 L CA -1.028 53.836 54.840 0.039 0.000 0.802 124 L CB 1.486 43.641 42.059 0.160 0.000 1.175 124 L HN 0.338 nan 8.230 nan 0.000 0.448 125 V N 1.144 120.912 119.914 -0.243 0.000 2.789 125 V HA 0.978 5.098 4.120 0.000 0.000 0.311 125 V C -0.204 175.278 176.094 -1.020 0.000 1.073 125 V CA 0.139 62.119 62.300 -0.533 0.000 0.921 125 V CB 1.831 33.474 31.823 -0.301 0.000 1.009 125 V HN 0.884 nan 8.190 nan 0.000 0.426 126 G N 3.827 111.603 108.800 -1.707 0.000 2.634 126 G HA2 0.688 4.648 3.960 0.000 0.000 0.309 126 G HA3 0.688 4.648 3.960 0.000 0.000 0.309 126 G C -1.638 172.500 174.900 -1.270 0.000 1.299 126 G CA -0.159 43.959 45.100 -1.636 0.000 0.798 126 G HN 1.630 nan 8.290 nan 0.000 0.490 127 H N -1.441 117.252 119.070 -0.628 0.000 2.954 127 H HA 0.760 5.316 4.556 -0.000 0.000 0.361 127 H C -2.021 173.426 175.328 0.198 0.000 1.122 127 H CA -0.949 55.001 56.048 -0.163 0.000 1.217 127 H CB 2.358 32.053 29.762 -0.112 0.000 1.776 127 H HN 0.302 nan 8.280 nan 0.000 0.533 128 D N 2.108 122.757 120.400 0.415 0.000 2.619 128 D HA 0.410 5.050 4.640 0.000 0.000 0.241 128 D C -0.594 175.826 176.300 0.201 0.000 1.087 128 D CA -0.495 53.680 54.000 0.291 0.000 0.851 128 D CB 2.415 43.452 40.800 0.395 0.000 1.474 128 D HN 0.646 nan 8.370 nan 0.000 0.478 129 T N 1.600 116.163 114.554 0.016 0.000 2.792 129 T HA 0.468 4.818 4.350 0.000 0.000 0.280 129 T C -0.433 174.226 174.700 -0.068 0.000 0.990 129 T CA -0.463 61.694 62.100 0.095 0.000 0.960 129 T CB 0.328 69.282 68.868 0.142 0.000 0.939 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 F N 1.765 121.888 119.950 0.287 0.000 2.420 130 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 130 F C 1.057 177.175 175.800 0.529 0.000 1.113 130 F CA -0.669 57.560 58.000 0.381 0.000 1.059 130 F CB 1.604 40.781 39.000 0.295 0.000 1.128 130 F HN 0.337 nan 8.300 nan 0.000 0.475 131 T N 3.434 118.385 114.554 0.660 0.000 2.797 131 T HA 0.236 4.586 4.350 0.000 0.000 0.279 131 T C -0.421 174.497 174.700 0.363 0.000 0.991 131 T CA -0.899 61.488 62.100 0.479 0.000 0.979 131 T CB 1.173 70.206 68.868 0.275 0.000 0.943 131 T HN 0.421 nan 8.240 nan 0.000 0.444 132 K N 3.139 123.511 120.400 -0.046 0.000 2.276 132 K HA 0.486 4.806 4.320 0.000 0.000 0.283 132 K C 0.251 176.671 176.600 -0.299 0.000 1.044 132 K CA -0.556 55.293 56.287 -0.730 0.000 0.944 132 K CB 0.474 32.226 32.500 -1.246 0.000 1.012 132 K HN 0.491 nan 8.250 nan 0.000 0.472 133 V N 0.000 119.755 119.914 -0.265 0.000 2.409 133 V HA 0.000 4.120 4.120 0.000 0.000 0.244 133 V CA 0.000 62.253 62.300 -0.079 0.000 1.235 133 V CB 0.000 31.907 31.823 0.140 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556