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 1swh_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 16 G C 0.000 174.820 174.900 -0.133 0.000 0.946 16 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 17 I N 2.458 122.756 120.570 -0.453 0.000 2.439 17 I HA 0.047 4.215 4.170 -0.003 0.000 0.251 17 I C 1.066 177.197 176.117 0.023 0.000 1.139 17 I CA 0.949 62.085 61.300 -0.274 0.000 1.438 17 I CB -0.281 37.360 38.000 -0.599 0.000 1.085 17 I HN 0.059 nan 8.210 nan 0.000 0.427 18 T N 1.793 116.281 114.554 -0.111 0.000 2.902 18 T HA 0.423 4.771 4.350 -0.003 0.000 0.301 18 T C 0.324 174.983 174.700 -0.068 0.000 1.012 18 T CA 0.678 62.731 62.100 -0.078 0.000 1.151 18 T CB 0.625 69.432 68.868 -0.100 0.000 0.946 18 T HN 0.647 nan 8.240 nan 0.000 0.542 19 G N 2.254 110.994 108.800 -0.100 0.000 2.352 19 G HA2 0.316 4.275 3.960 -0.003 0.000 0.283 19 G HA3 0.316 4.275 3.960 -0.003 0.000 0.283 19 G C -1.052 173.635 174.900 -0.356 0.000 1.308 19 G CA -0.954 43.987 45.100 -0.265 0.000 0.892 19 G HN 0.652 nan 8.290 nan 0.000 0.504 20 T N 0.812 115.058 114.554 -0.515 0.000 2.771 20 T HA 0.615 4.964 4.350 -0.003 0.000 0.281 20 T C -1.092 173.095 174.700 -0.855 0.000 0.982 20 T CA 0.154 61.914 62.100 -0.566 0.000 0.978 20 T CB 0.792 69.413 68.868 -0.411 0.000 0.930 20 T HN 0.446 nan 8.240 nan 0.000 0.447 21 W N 1.881 122.610 121.300 -0.952 0.000 2.799 21 W HA 0.678 5.341 4.660 0.003 0.000 0.349 21 W C -1.131 174.938 176.519 -0.750 0.000 1.100 21 W CA -0.921 55.972 57.345 -0.754 0.000 1.174 21 W CB 1.160 30.072 29.460 -0.913 0.000 1.427 21 W HN 0.540 nan 8.180 nan 0.000 0.547 22 Y N 1.999 122.507 120.300 0.347 0.000 2.442 22 Y HA 0.292 4.840 4.550 -0.002 0.000 0.344 22 Y C 0.453 176.532 175.900 0.298 0.000 0.976 22 Y CA -1.396 56.869 58.100 0.276 0.000 1.040 22 Y CB 1.310 39.842 38.460 0.120 0.000 1.228 22 Y HN 0.397 nan 8.280 nan 0.000 0.451 23 N N 1.409 120.299 118.700 0.317 0.000 2.538 23 N HA 0.082 4.820 4.740 -0.003 0.000 0.292 23 N C 0.840 176.401 175.510 0.086 0.000 1.262 23 N CA -0.563 52.486 53.050 -0.003 0.000 0.976 23 N CB 0.526 38.905 38.487 -0.180 0.000 1.161 23 N HN 0.750 nan 8.380 nan 0.000 0.598 24 Q N -0.170 119.648 119.800 0.029 0.000 2.061 24 Q HA -0.137 4.201 4.340 -0.003 0.000 0.204 24 Q C 1.810 177.847 176.000 0.063 0.000 0.984 24 Q CA 1.551 57.388 55.803 0.055 0.000 0.846 24 Q CB -0.844 27.924 28.738 0.050 0.000 0.902 24 Q HN 0.615 nan 8.270 nan 0.000 0.421 25 L N -0.053 121.210 121.223 0.068 0.000 2.201 25 L HA 0.035 4.373 4.340 -0.003 0.000 0.212 25 L C 1.687 178.601 176.870 0.072 0.000 1.105 25 L CA 1.445 56.325 54.840 0.068 0.000 0.775 25 L CB -0.211 41.893 42.059 0.074 0.000 0.913 25 L HN 0.633 nan 8.230 nan 0.000 0.440 26 G N -2.427 106.434 108.800 0.101 0.000 2.318 26 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.172 26 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.172 26 G C 0.314 175.299 174.900 0.141 0.000 1.002 26 G CA -0.024 45.140 45.100 0.108 0.000 0.697 26 G HN 0.175 nan 8.290 nan 0.000 0.483 27 S N 0.604 116.384 115.700 0.133 0.000 2.584 27 S HA 0.594 5.062 4.470 -0.003 0.000 0.270 27 S C 0.181 174.855 174.600 0.123 0.000 1.346 27 S CA 0.581 58.811 58.200 0.050 0.000 1.018 27 S CB 1.451 64.653 63.200 0.003 0.000 0.899 27 S HN 0.387 nan 8.310 nan 0.000 0.542 28 T N 2.700 117.227 114.554 -0.045 0.000 2.848 28 T HA 0.557 4.906 4.350 -0.003 0.000 0.285 28 T C -1.017 173.639 174.700 -0.072 0.000 0.995 28 T CA -0.466 61.593 62.100 -0.068 0.000 0.970 28 T CB 0.447 69.297 68.868 -0.031 0.000 0.976 28 T HN 0.482 nan 8.240 nan 0.000 0.441 29 F N 3.016 122.841 119.950 -0.208 0.000 2.536 29 F HA 0.803 5.329 4.527 -0.001 0.000 0.322 29 F C -1.649 174.016 175.800 -0.225 0.000 1.144 29 F CA -1.650 56.213 58.000 -0.228 0.000 0.924 29 F CB 0.493 39.309 39.000 -0.308 0.000 1.181 29 F HN 0.326 nan 8.300 nan 0.000 0.438 30 I N 6.397 126.913 120.570 -0.089 0.000 2.304 30 I HA 0.508 4.676 4.170 -0.003 0.000 0.291 30 I C -0.419 175.659 176.117 -0.065 0.000 1.018 30 I CA -0.734 60.481 61.300 -0.141 0.000 1.260 30 I CB 1.466 39.402 38.000 -0.106 0.000 1.390 30 I HN 0.655 nan 8.210 nan 0.000 0.475 31 V N 1.763 121.625 119.914 -0.088 0.000 2.864 31 V HA 0.724 4.842 4.120 -0.003 0.000 0.314 31 V C -0.166 175.881 176.094 -0.079 0.000 1.073 31 V CA -0.486 61.773 62.300 -0.068 0.000 0.956 31 V CB 1.775 33.559 31.823 -0.066 0.000 1.023 31 V HN 0.605 nan 8.190 nan 0.000 0.435 32 T N 2.862 117.369 114.554 -0.079 0.000 2.786 32 T HA 0.749 5.097 4.350 -0.003 0.000 0.283 32 T C -0.002 174.648 174.700 -0.083 0.000 0.992 32 T CA 0.004 62.061 62.100 -0.072 0.000 0.954 32 T CB 1.385 70.227 68.868 -0.045 0.000 0.934 32 T HN 1.296 nan 8.240 nan 0.000 0.440 33 A N 2.853 125.595 122.820 -0.129 0.000 2.252 33 A HA 0.812 5.130 4.320 -0.003 0.000 0.309 33 A C 0.682 178.276 177.584 0.016 0.000 1.285 33 A CA -0.378 51.559 52.037 -0.166 0.000 0.900 33 A CB 0.356 19.011 19.000 -0.574 0.000 1.157 33 A HN 0.968 nan 8.150 nan 0.000 0.536 34 G N 0.703 109.595 108.800 0.154 0.000 3.302 34 G HA2 0.757 4.716 3.960 -0.003 0.000 0.170 34 G HA3 0.757 4.716 3.960 -0.003 0.000 0.170 34 G C 0.640 175.637 174.900 0.162 0.000 1.119 34 G CA 0.292 45.470 45.100 0.130 0.000 0.826 34 G HN 2.134 nan 8.290 nan 0.000 0.646 35 A N -0.335 122.533 122.820 0.079 0.000 5.950 35 A HA -0.202 4.116 4.320 -0.003 0.000 0.436 35 A C 0.599 178.184 177.584 0.002 0.000 1.782 35 A CA 1.484 53.542 52.037 0.035 0.000 1.282 35 A CB -1.284 17.732 19.000 0.028 0.000 1.369 35 A HN 0.733 nan 8.150 nan 0.000 0.534 36 D N 0.947 121.326 120.400 -0.034 0.000 2.713 36 D HA 0.429 5.067 4.640 -0.003 0.000 0.229 36 D C 0.975 177.169 176.300 -0.176 0.000 1.136 36 D CA 1.807 55.755 54.000 -0.087 0.000 1.010 36 D CB -1.086 39.675 40.800 -0.066 0.000 1.084 36 D HN 1.825 nan 8.370 nan 0.000 0.495 37 G N 1.139 109.771 108.800 -0.281 0.000 2.141 37 G HA2 -0.098 3.861 3.960 -0.003 0.000 0.195 37 G HA3 -0.098 3.861 3.960 -0.003 0.000 0.195 37 G C 0.414 175.238 174.900 -0.126 0.000 1.012 37 G CA -0.103 44.618 45.100 -0.631 0.000 0.696 37 G HN 0.684 nan 8.290 nan 0.000 0.508 38 A N -0.468 122.409 122.820 0.095 0.000 2.340 38 A HA 0.809 5.128 4.320 -0.003 0.000 0.268 38 A C -0.220 177.505 177.584 0.235 0.000 1.100 38 A CA -0.100 52.020 52.037 0.137 0.000 0.803 38 A CB 1.025 20.071 19.000 0.077 0.000 1.043 38 A HN 1.028 nan 8.150 nan 0.000 0.488 39 L N 2.176 123.490 121.223 0.151 0.000 2.343 39 L HA 0.587 4.925 4.340 -0.003 0.000 0.278 39 L C 0.321 177.196 176.870 0.008 0.000 0.996 39 L CA 0.354 55.235 54.840 0.069 0.000 0.831 39 L CB 1.764 43.871 42.059 0.080 0.000 1.232 39 L HN 0.915 nan 8.230 nan 0.000 0.413 40 T N 0.360 114.898 114.554 -0.027 0.000 2.907 40 T HA 1.019 5.367 4.350 -0.003 0.000 0.292 40 T C -0.099 174.562 174.700 -0.066 0.000 1.043 40 T CA -0.291 61.788 62.100 -0.035 0.000 1.003 40 T CB 2.340 71.201 68.868 -0.013 0.000 1.084 40 T HN 0.933 nan 8.240 nan 0.000 0.483 41 G N 0.571 109.335 108.800 -0.060 0.000 2.344 41 G HA2 0.508 4.467 3.960 -0.003 0.000 0.282 41 G HA3 0.508 4.467 3.960 -0.003 0.000 0.282 41 G C -0.815 174.068 174.900 -0.029 0.000 1.281 41 G CA -0.122 44.946 45.100 -0.054 0.000 0.877 41 G HN 1.560 nan 8.290 nan 0.000 0.494 42 T N -2.501 112.052 114.554 -0.003 0.000 2.900 42 T HA 0.680 5.028 4.350 -0.003 0.000 0.295 42 T C -1.361 173.411 174.700 0.120 0.000 1.044 42 T CA -0.579 61.558 62.100 0.062 0.000 0.995 42 T CB 2.190 71.095 68.868 0.061 0.000 1.072 42 T HN 1.418 nan 8.240 nan 0.000 0.473 43 Y N 1.486 121.829 120.300 0.070 0.000 2.360 43 Y HA 0.615 5.165 4.550 -0.002 0.000 0.337 43 Y C -0.296 175.746 175.900 0.237 0.000 1.039 43 Y CA -0.644 57.537 58.100 0.135 0.000 1.109 43 Y CB 1.307 39.851 38.460 0.140 0.000 1.201 43 Y HN 0.860 nan 8.280 nan 0.000 0.458 44 E N 3.203 123.208 120.200 -0.325 0.000 2.343 44 E HA 0.507 4.855 4.350 -0.003 0.000 0.270 44 E C -1.133 175.236 176.600 -0.384 0.000 0.895 44 E CA -1.181 55.112 56.400 -0.178 0.000 0.767 44 E CB 2.177 31.845 29.700 -0.054 0.000 1.248 44 E HN 0.492 nan 8.360 nan 0.000 0.440 50 A N 0.327 123.122 122.820 -0.040 0.000 2.042 50 A HA -0.264 4.054 4.320 -0.003 0.000 0.222 50 A C 1.431 179.029 177.584 0.023 0.000 1.167 50 A CA 2.040 54.077 52.037 0.001 0.000 0.649 50 A CB -0.768 18.245 19.000 0.022 0.000 0.809 50 A HN 0.733 nan 8.150 nan 0.000 0.457 51 E N 0.347 120.477 120.200 -0.116 0.000 2.427 51 E HA -0.069 4.279 4.350 -0.003 0.000 0.196 51 E C 1.362 177.933 176.600 -0.050 0.000 1.028 51 E CA 1.141 57.484 56.400 -0.094 0.000 0.864 51 E CB -0.583 28.968 29.700 -0.249 0.000 0.813 51 E HN 0.723 nan 8.360 nan 0.000 0.514 52 S N -0.056 115.612 115.700 -0.054 0.000 2.578 52 S HA 0.251 4.719 4.470 -0.003 0.000 0.231 52 S C 0.671 175.270 174.600 -0.001 0.000 0.994 52 S CA -0.658 57.557 58.200 0.024 0.000 0.956 52 S CB 0.170 63.421 63.200 0.086 0.000 0.870 52 S HN -0.026 nan 8.310 nan 0.000 0.494 53 R N 0.774 121.178 120.500 -0.160 0.000 2.349 53 R HA 0.608 4.946 4.340 -0.003 0.000 0.299 53 R C -1.700 174.460 176.300 -0.234 0.000 1.027 53 R CA -0.261 55.808 56.100 -0.052 0.000 0.958 53 R CB 0.420 30.715 30.300 -0.009 0.000 1.047 53 R HN 0.352 nan 8.270 nan 0.000 0.468 54 Y N 1.461 121.891 120.300 0.216 0.000 2.562 54 Y HA 0.340 4.888 4.550 -0.002 0.000 0.345 54 Y C -0.480 175.482 175.900 0.102 0.000 1.045 54 Y CA -1.153 57.050 58.100 0.173 0.000 1.028 54 Y CB 1.519 40.115 38.460 0.228 0.000 1.297 54 Y HN 0.151 nan 8.280 nan 0.000 0.463 55 V N 4.002 124.039 119.914 0.204 0.000 2.637 55 V HA 0.232 4.350 4.120 -0.003 0.000 0.296 55 V C -0.248 175.881 176.094 0.058 0.000 1.046 55 V CA -0.222 62.135 62.300 0.094 0.000 1.066 55 V CB 0.539 32.395 31.823 0.055 0.000 0.968 55 V HN 0.557 nan 8.190 nan 0.000 0.483 56 L N 3.606 124.834 121.223 0.008 0.000 2.342 56 L HA 0.981 5.319 4.340 -0.003 0.000 0.271 56 L C -0.408 176.438 176.870 -0.039 0.000 1.008 56 L CA -0.044 54.768 54.840 -0.047 0.000 0.818 56 L CB 2.249 44.188 42.059 -0.201 0.000 1.296 56 L HN 0.537 nan 8.230 nan 0.000 0.427 57 T N 1.428 115.987 114.554 0.009 0.000 2.993 57 T HA 0.878 5.226 4.350 -0.003 0.000 0.312 57 T C -0.484 174.275 174.700 0.099 0.000 1.115 57 T CA 0.122 62.241 62.100 0.031 0.000 1.027 57 T CB 1.306 70.190 68.868 0.027 0.000 1.116 57 T HN 1.320 nan 8.240 nan 0.000 0.464 58 G N 2.767 111.627 108.800 0.100 0.000 2.650 58 G HA2 0.725 4.683 3.960 -0.003 0.000 0.310 58 G HA3 0.725 4.683 3.960 -0.003 0.000 0.310 58 G C -1.897 173.085 174.900 0.137 0.000 1.270 58 G CA -0.737 44.456 45.100 0.155 0.000 0.810 58 G HN 0.679 nan 8.290 nan 0.000 0.493 59 R N -1.275 119.323 120.500 0.164 0.000 2.836 59 R HA 0.632 4.970 4.340 -0.003 0.000 0.269 59 R C -1.620 174.824 176.300 0.240 0.000 1.010 59 R CA -0.683 55.507 56.100 0.151 0.000 0.930 59 R CB 1.758 32.095 30.300 0.061 0.000 1.218 59 R HN 0.909 nan 8.270 nan 0.000 0.473 60 Y N -2.296 118.027 120.300 0.038 0.000 2.597 60 Y HA 0.385 4.934 4.550 -0.000 0.000 0.340 60 Y C -0.954 174.964 175.900 0.031 0.000 1.097 60 Y CA -1.460 56.664 58.100 0.040 0.000 1.037 60 Y CB 1.133 39.610 38.460 0.028 0.000 1.305 60 Y HN 0.432 nan 8.280 nan 0.000 0.463 61 D N 1.710 122.137 120.400 0.044 0.000 2.348 61 D HA 0.105 4.743 4.640 -0.003 0.000 0.259 61 D C 0.785 177.037 176.300 -0.079 0.000 1.296 61 D CA 0.634 54.607 54.000 -0.046 0.000 0.931 61 D CB 0.802 41.636 40.800 0.057 0.000 1.067 61 D HN 0.685 nan 8.370 nan 0.000 0.503 62 S N 2.352 117.841 115.700 -0.352 0.000 2.603 62 S HA 0.122 4.591 4.470 -0.003 0.000 0.229 62 S C 0.908 175.501 174.600 -0.012 0.000 0.972 62 S CA 0.026 58.086 58.200 -0.233 0.000 0.935 62 S CB 0.253 63.251 63.200 -0.338 0.000 0.769 62 S HN 0.467 nan 8.310 nan 0.000 0.536 63 A N 2.329 125.147 122.820 -0.003 0.000 3.266 63 A HA 0.573 4.891 4.320 -0.003 0.000 0.310 63 A C -2.571 175.040 177.584 0.045 0.000 1.066 63 A CA -1.281 50.773 52.037 0.028 0.000 0.839 63 A CB 0.481 19.484 19.000 0.006 0.000 1.192 63 A HN 0.342 nan 8.150 nan 0.000 0.496 64 P HA 0.437 nan 4.420 nan 0.000 0.274 64 P C 0.421 177.761 177.300 0.067 0.000 1.260 64 P CA -0.044 63.106 63.100 0.084 0.000 0.793 64 P CB 0.757 32.533 31.700 0.127 0.000 1.048 65 A N 0.521 123.378 122.820 0.062 0.000 2.406 65 A HA 0.328 4.646 4.320 -0.003 0.000 0.243 65 A C 1.107 178.723 177.584 0.053 0.000 1.082 65 A CA 0.323 52.390 52.037 0.049 0.000 0.786 65 A CB -0.644 18.382 19.000 0.043 0.000 1.029 65 A HN 0.628 nan 8.150 nan 0.000 0.495 66 T N -1.867 112.713 114.554 0.043 0.000 3.176 66 T HA 0.184 4.532 4.350 -0.003 0.000 0.263 66 T C 0.036 174.759 174.700 0.037 0.000 1.021 66 T CA 0.450 62.576 62.100 0.043 0.000 0.905 66 T CB -0.242 68.648 68.868 0.037 0.000 1.057 66 T HN 0.691 nan 8.240 nan 0.000 0.558 67 D N 0.558 120.980 120.400 0.036 0.000 2.368 67 D HA 0.279 4.917 4.640 -0.003 0.000 0.218 67 D C 1.564 177.882 176.300 0.030 0.000 1.112 67 D CA 0.046 54.064 54.000 0.030 0.000 0.834 67 D CB -0.471 40.344 40.800 0.026 0.000 0.953 67 D HN 0.444 nan 8.370 nan 0.000 0.505 68 G N -0.376 108.446 108.800 0.035 0.000 2.157 68 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.239 68 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.239 68 G C 0.358 175.279 174.900 0.034 0.000 0.982 68 G CA 0.163 45.283 45.100 0.033 0.000 0.650 68 G HN 0.406 nan 8.290 nan 0.000 0.527 69 S N 0.174 115.899 115.700 0.042 0.000 2.600 69 S HA 0.589 5.057 4.470 -0.003 0.000 0.265 69 S C 1.213 175.848 174.600 0.058 0.000 1.325 69 S CA 0.148 58.375 58.200 0.045 0.000 1.002 69 S CB 1.242 64.470 63.200 0.046 0.000 0.921 69 S HN 1.218 nan 8.310 nan 0.000 0.554 70 G N 0.436 109.272 108.800 0.059 0.000 2.621 70 G HA2 0.428 4.386 3.960 -0.003 0.000 0.271 70 G HA3 0.428 4.386 3.960 -0.003 0.000 0.271 70 G C -0.731 174.250 174.900 0.134 0.000 1.236 70 G CA -0.463 44.686 45.100 0.083 0.000 0.958 70 G HN 0.574 nan 8.290 nan 0.000 0.512 71 T N 0.747 115.428 114.554 0.211 0.000 2.743 71 T HA 0.559 4.907 4.350 -0.003 0.000 0.292 71 T C 0.565 175.391 174.700 0.210 0.000 0.972 71 T CA -0.020 62.222 62.100 0.236 0.000 0.967 71 T CB 1.132 70.199 68.868 0.330 0.000 0.926 71 T HN 0.809 nan 8.240 nan 0.000 0.459 72 A N 3.916 126.831 122.820 0.158 0.000 2.462 72 A HA 0.675 4.994 4.320 -0.003 0.000 0.243 72 A C -0.238 177.445 177.584 0.165 0.000 1.076 72 A CA -0.238 51.878 52.037 0.133 0.000 0.773 72 A CB -0.292 18.761 19.000 0.089 0.000 1.010 72 A HN 0.806 nan 8.150 nan 0.000 0.493 73 L N -0.989 120.323 121.223 0.147 0.000 2.720 73 L HA 0.998 5.337 4.340 -0.003 0.000 0.261 73 L C -0.119 176.821 176.870 0.116 0.000 1.046 73 L CA -0.093 54.856 54.840 0.182 0.000 0.886 73 L CB 1.153 43.357 42.059 0.242 0.000 1.493 73 L HN 1.128 nan 8.230 nan 0.000 0.407 74 G N -1.338 107.549 108.800 0.145 0.000 2.704 74 G HA2 0.714 4.672 3.960 -0.003 0.000 0.293 74 G HA3 0.714 4.672 3.960 -0.003 0.000 0.293 74 G C -2.441 172.578 174.900 0.198 0.000 1.421 74 G CA -0.212 44.912 45.100 0.041 0.000 0.870 74 G HN 1.359 nan 8.290 nan 0.000 0.492 75 W N -0.578 120.741 121.300 0.031 0.000 3.025 75 W HA 0.796 5.456 4.660 -0.001 0.000 0.343 75 W C -1.090 175.481 176.519 0.086 0.000 1.246 75 W CA -1.293 56.040 57.345 -0.020 0.000 1.178 75 W CB 0.903 30.249 29.460 -0.190 0.000 1.463 75 W HN 0.597 nan 8.180 nan 0.000 0.578 76 T N 1.775 116.519 114.554 0.317 0.000 2.861 76 T HA 0.643 4.991 4.350 -0.003 0.000 0.287 76 T C -1.406 173.393 174.700 0.165 0.000 1.003 76 T CA -0.648 61.562 62.100 0.182 0.000 0.977 76 T CB 1.783 70.684 68.868 0.055 0.000 0.996 76 T HN 0.453 nan 8.240 nan 0.000 0.448 77 V N 2.040 121.984 119.914 0.050 0.000 2.531 77 V HA 0.751 4.869 4.120 -0.003 0.000 0.301 77 V C -0.136 175.634 176.094 -0.539 0.000 1.034 77 V CA -1.031 61.119 62.300 -0.249 0.000 0.865 77 V CB 1.612 33.184 31.823 -0.420 0.000 0.995 77 V HN 1.108 nan 8.190 nan 0.000 0.424 78 A N 4.267 126.844 122.820 -0.405 0.000 2.274 78 A HA 0.779 5.097 4.320 -0.003 0.000 0.309 78 A C -0.537 176.794 177.584 -0.420 0.000 1.226 78 A CA -0.295 51.526 52.037 -0.360 0.000 0.853 78 A CB 0.098 19.023 19.000 -0.125 0.000 1.146 78 A HN 0.657 nan 8.150 nan 0.000 0.518 79 F N 2.308 122.153 119.950 -0.175 0.000 2.659 79 F HA 0.279 4.805 4.527 -0.001 0.000 0.360 79 F C 0.911 176.727 175.800 0.027 0.000 1.218 79 F CA 0.504 58.300 58.000 -0.340 0.000 1.317 79 F CB -0.045 38.711 39.000 -0.407 0.000 1.697 79 F HN 0.510 nan 8.300 nan 0.000 0.637 80 K N 2.343 122.943 120.400 0.333 0.000 2.482 80 K HA 0.416 4.734 4.320 -0.003 0.000 0.251 80 K C -1.035 175.754 176.600 0.315 0.000 0.936 80 K CA -0.555 55.903 56.287 0.285 0.000 0.791 80 K CB 1.649 34.223 32.500 0.123 0.000 1.213 80 K HN 0.447 nan 8.250 nan 0.000 0.428 81 N N 1.277 120.078 118.700 0.169 0.000 3.387 81 N HA 0.224 4.962 4.740 -0.003 0.000 0.322 81 N C 0.049 175.471 175.510 -0.148 0.000 1.588 81 N CA -0.675 52.356 53.050 -0.032 0.000 0.778 81 N CB -0.005 38.361 38.487 -0.201 0.000 1.883 81 N HN 0.386 nan 8.380 nan 0.000 0.628 82 N N -0.983 117.492 118.700 -0.375 0.000 2.381 82 N HA -0.067 4.672 4.740 -0.003 0.000 0.182 82 N C 0.299 175.480 175.510 -0.550 0.000 1.025 82 N CA 1.299 54.032 53.050 -0.529 0.000 0.888 82 N CB -0.210 37.838 38.487 -0.732 0.000 0.965 82 N HN 0.541 nan 8.380 nan 0.000 0.438 83 Y N -0.051 120.235 120.300 -0.025 0.000 2.535 83 Y HA 0.255 4.803 4.550 -0.003 0.000 0.264 83 Y C 0.913 176.815 175.900 0.003 0.000 1.087 83 Y CA -0.582 57.509 58.100 -0.014 0.000 1.285 83 Y CB 0.373 38.816 38.460 -0.028 0.000 1.200 83 Y HN -0.035 nan 8.280 nan 0.000 0.514 84 R N 0.166 120.755 120.500 0.148 0.000 2.774 84 R HA 0.561 4.899 4.340 -0.003 0.000 0.272 84 R C -1.822 174.554 176.300 0.127 0.000 1.000 84 R CA -0.793 55.387 56.100 0.134 0.000 0.906 84 R CB 1.096 31.499 30.300 0.172 0.000 1.227 84 R HN -0.135 nan 8.270 nan 0.000 0.468 85 N N 1.139 119.854 118.700 0.026 0.000 2.558 85 N HA 0.388 5.126 4.740 -0.003 0.000 0.285 85 N C -0.900 174.460 175.510 -0.251 0.000 1.112 85 N CA -0.175 52.813 53.050 -0.104 0.000 0.857 85 N CB 2.080 40.419 38.487 -0.246 0.000 1.376 85 N HN 0.781 nan 8.380 nan 0.000 0.526 86 A N 1.905 124.678 122.820 -0.078 0.000 2.218 86 A HA 0.134 4.453 4.320 -0.003 0.000 0.209 86 A C 0.061 177.652 177.584 0.012 0.000 1.168 86 A CA 0.329 52.334 52.037 -0.053 0.000 0.804 86 A CB -0.420 18.577 19.000 -0.005 0.000 0.834 86 A HN 0.788 nan 8.150 nan 0.000 0.482 87 H N -0.027 119.090 119.070 0.078 0.000 2.880 87 H HA -0.135 4.418 4.556 -0.004 0.000 0.304 87 H C 0.060 175.409 175.328 0.036 0.000 1.259 87 H CA 0.620 56.696 56.048 0.045 0.000 1.153 87 H CB -2.105 27.672 29.762 0.027 0.000 1.395 87 H HN 0.876 nan 8.280 nan 0.000 0.420 88 S N -1.790 113.999 115.700 0.148 0.000 2.588 88 S HA 0.915 5.383 4.470 -0.003 0.000 0.269 88 S C -0.745 173.883 174.600 0.046 0.000 1.157 88 S CA -0.425 57.836 58.200 0.103 0.000 0.824 88 S CB 3.064 66.338 63.200 0.123 0.000 1.126 88 S HN 0.940 nan 8.310 nan 0.000 0.464 89 A N 0.770 123.572 122.820 -0.029 0.000 2.449 89 A HA 0.861 5.179 4.320 -0.003 0.000 0.302 89 A C -0.550 176.922 177.584 -0.187 0.000 1.048 89 A CA -0.739 51.197 52.037 -0.169 0.000 0.708 89 A CB 1.761 20.683 19.000 -0.129 0.000 1.274 89 A HN 0.854 nan 8.150 nan 0.000 0.410 90 T N 1.860 116.216 114.554 -0.330 0.000 2.829 90 T HA 0.704 5.052 4.350 -0.003 0.000 0.280 90 T C -0.059 174.419 174.700 -0.369 0.000 0.999 90 T CA -0.106 61.737 62.100 -0.428 0.000 0.983 90 T CB 1.411 69.832 68.868 -0.746 0.000 0.968 90 T HN 1.020 nan 8.240 nan 0.000 0.446 91 T N 0.226 114.543 114.554 -0.396 0.000 2.829 91 T HA 0.609 4.957 4.350 -0.003 0.000 0.280 91 T C -0.976 173.469 174.700 -0.424 0.000 0.999 91 T CA -0.870 61.077 62.100 -0.255 0.000 0.983 91 T CB 1.090 69.872 68.868 -0.143 0.000 0.968 91 T HN 0.561 nan 8.240 nan 0.000 0.446 92 W N 1.841 122.801 121.300 -0.567 0.000 2.429 92 W HA 0.562 5.217 4.660 -0.008 0.000 0.314 92 W C 0.045 176.217 176.519 -0.578 0.000 1.062 92 W CA -0.908 56.035 57.345 -0.670 0.000 1.211 92 W CB 2.151 30.748 29.460 -1.438 0.000 1.305 92 W HN 0.657 nan 8.180 nan 0.000 0.476 93 S N 1.936 117.561 115.700 -0.126 0.000 2.552 93 S HA 0.850 5.319 4.470 -0.003 0.000 0.314 93 S C -0.024 174.563 174.600 -0.022 0.000 1.099 93 S CA -0.089 58.063 58.200 -0.080 0.000 1.070 93 S CB 1.159 64.326 63.200 -0.055 0.000 0.998 93 S HN 0.739 nan 8.310 nan 0.000 0.474 94 G N 2.832 111.634 108.800 0.003 0.000 2.500 94 G HA2 0.557 4.515 3.960 -0.003 0.000 0.299 94 G HA3 0.557 4.515 3.960 -0.003 0.000 0.299 94 G C -2.146 172.811 174.900 0.096 0.000 1.242 94 G CA -0.730 44.408 45.100 0.064 0.000 0.859 94 G HN 0.794 nan 8.290 nan 0.000 0.481 95 Q N -1.346 118.530 119.800 0.126 0.000 2.418 95 Q HA 0.601 4.939 4.340 -0.003 0.000 0.282 95 Q C -1.962 174.146 176.000 0.180 0.000 1.044 95 Q CA -1.068 54.824 55.803 0.148 0.000 0.813 95 Q CB 2.713 31.519 28.738 0.114 0.000 1.428 95 Q HN 0.728 nan 8.270 nan 0.000 0.402 96 Y N 1.437 121.779 120.300 0.070 0.000 2.326 96 Y HA 0.537 5.083 4.550 -0.006 0.000 0.337 96 Y C -1.398 174.560 175.900 0.096 0.000 1.023 96 Y CA -0.646 57.491 58.100 0.061 0.000 1.143 96 Y CB 1.330 39.812 38.460 0.036 0.000 1.183 96 Y HN 0.495 nan 8.280 nan 0.000 0.485 97 V N 7.448 127.087 119.914 -0.457 0.000 2.357 97 V HA 0.308 4.426 4.120 -0.003 0.000 0.284 97 V C 0.900 176.568 176.094 -0.710 0.000 1.018 97 V CA 0.147 62.196 62.300 -0.418 0.000 0.841 97 V CB 1.056 32.794 31.823 -0.142 0.000 0.991 97 V HN 1.113 nan 8.190 nan 0.000 0.437 98 G N 3.320 111.768 108.800 -0.587 0.000 2.403 98 G HA2 0.096 4.055 3.960 -0.003 0.000 0.216 98 G HA3 0.096 4.055 3.960 -0.003 0.000 0.216 98 G C 1.174 176.015 174.900 -0.099 0.000 1.154 98 G CA 0.654 45.575 45.100 -0.298 0.000 0.784 98 G HN 1.014 nan 8.290 nan 0.000 0.538 99 G N 1.039 109.794 108.800 -0.074 0.000 3.212 99 G HA2 -0.007 3.951 3.960 -0.003 0.000 1.000 99 G HA3 -0.007 3.951 3.960 -0.003 0.000 1.000 99 G C 1.576 176.473 174.900 -0.005 0.000 1.027 99 G CA 1.907 46.992 45.100 -0.026 0.000 0.776 99 G HN 1.073 nan 8.290 nan 0.000 1.100 100 A N 0.161 122.983 122.820 0.005 0.000 2.728 100 A HA 0.158 4.476 4.320 -0.003 0.000 0.179 100 A C 1.380 178.976 177.584 0.021 0.000 1.066 100 A CA 2.142 54.188 52.037 0.015 0.000 0.950 100 A CB -1.089 17.922 19.000 0.019 0.000 0.840 100 A HN 1.180 nan 8.150 nan 0.000 0.565 101 E N 0.129 120.348 120.200 0.031 0.000 2.338 101 E HA 0.519 4.867 4.350 -0.003 0.000 0.272 101 E C -0.180 176.458 176.600 0.062 0.000 1.029 101 E CA -0.235 56.191 56.400 0.043 0.000 0.872 101 E CB 0.738 30.469 29.700 0.052 0.000 1.015 101 E HN 0.629 nan 8.360 nan 0.000 0.417 102 A N 3.911 126.780 122.820 0.082 0.000 2.425 102 A HA 0.389 4.707 4.320 -0.003 0.000 0.249 102 A C -0.219 177.549 177.584 0.306 0.000 1.084 102 A CA -0.368 51.746 52.037 0.128 0.000 0.781 102 A CB 0.270 19.403 19.000 0.223 0.000 1.019 102 A HN 0.710 nan 8.150 nan 0.000 0.490 103 R N 0.498 121.149 120.500 0.251 0.000 2.837 103 R HA 0.688 5.026 4.340 -0.003 0.000 0.271 103 R C -1.385 175.060 176.300 0.241 0.000 0.993 103 R CA -0.540 55.778 56.100 0.363 0.000 0.931 103 R CB 2.041 32.473 30.300 0.221 0.000 1.206 103 R HN 0.644 nan 8.270 nan 0.000 0.474 104 I N 1.754 122.468 120.570 0.241 0.000 2.382 104 I HA 0.315 4.483 4.170 -0.003 0.000 0.286 104 I C -0.753 175.597 176.117 0.389 0.000 1.002 104 I CA -0.793 60.630 61.300 0.204 0.000 1.135 104 I CB 1.606 39.613 38.000 0.012 0.000 1.288 104 I HN 0.346 nan 8.210 nan 0.000 0.448 105 N N 5.245 124.110 118.700 0.274 0.000 2.422 105 N HA 0.438 5.176 4.740 -0.003 0.000 0.266 105 N C -0.374 175.294 175.510 0.263 0.000 1.007 105 N CA -0.188 53.016 53.050 0.256 0.000 0.941 105 N CB 1.936 40.517 38.487 0.157 0.000 1.115 105 N HN 0.661 nan 8.380 nan 0.000 0.492 106 T N -1.074 113.682 114.554 0.337 0.000 2.901 106 T HA 0.527 4.875 4.350 -0.003 0.000 0.293 106 T C -0.536 174.314 174.700 0.251 0.000 1.084 106 T CA -0.850 61.434 62.100 0.306 0.000 1.008 106 T CB 2.387 71.550 68.868 0.492 0.000 1.170 106 T HN 0.260 nan 8.240 nan 0.000 0.509 107 Q N 0.758 120.634 119.800 0.127 0.000 2.342 107 Q HA 0.664 5.003 4.340 -0.003 0.000 0.267 107 Q C -1.514 174.449 176.000 -0.061 0.000 1.038 107 Q CA -0.733 55.058 55.803 -0.021 0.000 0.832 107 Q CB 1.511 30.205 28.738 -0.075 0.000 1.323 107 Q HN 0.830 nan 8.270 nan 0.000 0.448 108 W N 3.767 124.938 121.300 -0.215 0.000 2.962 108 W HA 0.750 5.406 4.660 -0.006 0.000 0.341 108 W C -1.919 174.390 176.519 -0.350 0.000 1.155 108 W CA -1.094 55.971 57.345 -0.466 0.000 1.165 108 W CB 0.663 29.563 29.460 -0.933 0.000 1.435 108 W HN 0.451 nan 8.180 nan 0.000 0.546 109 L N 3.528 124.751 121.223 -0.000 0.000 2.381 109 L HA 0.411 4.749 4.340 -0.003 0.000 0.274 109 L C -0.987 175.901 176.870 0.030 0.000 0.988 109 L CA -1.022 53.824 54.840 0.010 0.000 0.824 109 L CB 1.935 43.949 42.059 -0.075 0.000 1.263 109 L HN 0.274 nan 8.230 nan 0.000 0.410 110 L N 3.078 124.383 121.223 0.136 0.000 2.298 110 L HA 0.593 4.931 4.340 -0.003 0.000 0.284 110 L C -0.373 176.503 176.870 0.011 0.000 1.013 110 L CA 0.289 55.142 54.840 0.022 0.000 0.824 110 L CB 1.605 43.674 42.059 0.016 0.000 1.221 110 L HN 0.456 nan 8.230 nan 0.000 0.418 111 T N 3.374 117.914 114.554 -0.023 0.000 2.824 111 T HA 0.593 4.942 4.350 -0.003 0.000 0.280 111 T C -0.224 174.471 174.700 -0.009 0.000 0.995 111 T CA -0.338 61.749 62.100 -0.021 0.000 1.009 111 T CB 1.197 70.046 68.868 -0.032 0.000 0.955 111 T HN 0.671 nan 8.240 nan 0.000 0.452 112 S N 1.155 116.846 115.700 -0.015 0.000 2.537 112 S HA 0.655 5.123 4.470 -0.003 0.000 0.301 112 S C 0.567 175.159 174.600 -0.014 0.000 1.092 112 S CA -0.843 57.358 58.200 0.001 0.000 1.048 112 S CB 1.464 64.661 63.200 -0.005 0.000 1.053 112 S HN 0.902 nan 8.310 nan 0.000 0.501 113 G N 2.025 110.827 108.800 0.003 0.000 2.361 113 G HA2 0.446 4.405 3.960 -0.003 0.000 0.260 113 G HA3 0.446 4.405 3.960 -0.003 0.000 0.260 113 G C 0.054 174.924 174.900 -0.050 0.000 1.261 113 G CA -0.202 44.880 45.100 -0.030 0.000 0.897 113 G HN 0.663 nan 8.290 nan 0.000 0.499 114 T N -0.515 114.002 114.554 -0.061 0.000 2.916 114 T HA 0.708 5.056 4.350 -0.003 0.000 0.292 114 T C 0.620 175.286 174.700 -0.057 0.000 1.055 114 T CA -0.148 61.909 62.100 -0.072 0.000 1.009 114 T CB 1.620 70.426 68.868 -0.104 0.000 1.118 114 T HN 0.766 nan 8.240 nan 0.000 0.497 115 T N 0.219 114.743 114.554 -0.050 0.000 2.726 115 T HA 0.294 4.642 4.350 -0.003 0.000 0.294 115 T C 0.887 175.576 174.700 -0.018 0.000 1.013 115 T CA -0.257 61.825 62.100 -0.029 0.000 0.996 115 T CB 0.266 69.123 68.868 -0.018 0.000 1.016 115 T HN 0.599 nan 8.240 nan 0.000 0.529 116 E N 0.325 120.526 120.200 0.001 0.000 2.274 116 E HA 0.160 4.508 4.350 -0.003 0.000 0.194 116 E C 2.184 178.813 176.600 0.048 0.000 0.996 116 E CA 1.096 57.507 56.400 0.017 0.000 0.840 116 E CB -0.821 28.890 29.700 0.017 0.000 0.772 116 E HN 0.772 nan 8.360 nan 0.000 0.491 117 A N 0.595 123.449 122.820 0.055 0.000 2.067 117 A HA -0.029 4.289 4.320 -0.003 0.000 0.217 117 A C 1.412 179.093 177.584 0.162 0.000 1.156 117 A CA 0.755 52.858 52.037 0.111 0.000 0.683 117 A CB 0.004 19.057 19.000 0.087 0.000 0.808 117 A HN 0.085 nan 8.150 nan 0.000 0.455 118 N N -0.339 118.374 118.700 0.021 0.000 2.214 118 N HA 0.219 4.957 4.740 -0.003 0.000 0.214 118 N C 1.304 176.622 175.510 -0.320 0.000 1.132 118 N CA 0.733 53.673 53.050 -0.184 0.000 0.856 118 N CB 0.482 38.862 38.487 -0.179 0.000 1.020 118 N HN 0.408 nan 8.380 nan 0.000 0.509 119 A N 1.220 123.979 122.820 -0.101 0.000 2.019 119 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 119 A C 1.931 179.479 177.584 -0.060 0.000 1.164 119 A CA 0.605 52.600 52.037 -0.070 0.000 0.644 119 A CB -0.844 18.165 19.000 0.015 0.000 0.805 119 A HN 0.624 nan 8.150 nan 0.000 0.449 120 W N 1.146 122.442 121.300 -0.007 0.000 2.425 120 W HA -0.081 4.576 4.660 -0.005 0.000 0.277 120 W C 0.700 177.215 176.519 -0.008 0.000 1.231 120 W CA 1.124 58.464 57.345 -0.009 0.000 1.248 120 W CB -0.462 28.993 29.460 -0.008 0.000 1.117 120 W HN 0.487 nan 8.180 nan 0.000 0.568 121 K N 1.290 121.172 120.400 -0.862 0.000 2.832 121 K HA 0.295 4.613 4.320 -0.003 0.000 0.211 121 K C 1.001 177.365 176.600 -0.395 0.000 1.112 121 K CA 0.435 56.279 56.287 -0.739 0.000 1.108 121 K CB 0.073 31.738 32.500 -1.391 0.000 0.899 121 K HN -0.046 nan 8.250 nan 0.000 0.464 122 S N -0.815 114.742 115.700 -0.238 0.000 2.503 122 S HA 0.026 4.494 4.470 -0.003 0.000 0.217 122 S C 0.481 175.030 174.600 -0.083 0.000 0.999 122 S CA -0.114 57.999 58.200 -0.145 0.000 0.914 122 S CB -0.011 63.127 63.200 -0.103 0.000 0.782 122 S HN 0.217 nan 8.310 nan 0.000 0.520 123 T N 2.531 117.046 114.554 -0.065 0.000 2.812 123 T HA 0.630 4.978 4.350 -0.003 0.000 0.282 123 T C -0.647 174.042 174.700 -0.017 0.000 0.990 123 T CA -0.586 61.495 62.100 -0.030 0.000 0.960 123 T CB 1.562 70.413 68.868 -0.029 0.000 0.948 123 T HN 0.158 nan 8.240 nan 0.000 0.438 124 L N 2.604 123.844 121.223 0.028 0.000 2.375 124 L HA 0.836 5.175 4.340 -0.003 0.000 0.268 124 L C -0.232 176.614 176.870 -0.040 0.000 1.058 124 L CA -0.999 53.869 54.840 0.047 0.000 0.803 124 L CB 1.554 43.728 42.059 0.192 0.000 1.212 124 L HN 0.324 nan 8.230 nan 0.000 0.451 125 V N 0.780 120.534 119.914 -0.265 0.000 2.789 125 V HA 0.972 5.090 4.120 -0.003 0.000 0.311 125 V C -0.271 175.180 176.094 -1.072 0.000 1.073 125 V CA 0.172 62.115 62.300 -0.595 0.000 0.921 125 V CB 1.766 33.390 31.823 -0.332 0.000 1.009 125 V HN 0.861 nan 8.190 nan 0.000 0.426 126 G N 3.974 111.636 108.800 -1.898 0.000 2.634 126 G HA2 0.713 4.671 3.960 -0.003 0.000 0.309 126 G HA3 0.713 4.671 3.960 -0.003 0.000 0.309 126 G C -1.608 172.476 174.900 -1.361 0.000 1.299 126 G CA -0.122 43.991 45.100 -1.644 0.000 0.798 126 G HN 1.525 nan 8.290 nan 0.000 0.490 127 H N -1.726 117.051 119.070 -0.487 0.000 3.012 127 H HA 0.826 5.380 4.556 -0.004 0.000 0.367 127 H C -2.020 173.482 175.328 0.290 0.000 1.211 127 H CA -0.931 55.065 56.048 -0.086 0.000 1.139 127 H CB 2.797 32.512 29.762 -0.078 0.000 1.838 127 H HN 0.374 nan 8.280 nan 0.000 0.550 128 D N 1.031 121.683 120.400 0.420 0.000 2.947 128 D HA 0.350 4.989 4.640 -0.003 0.000 0.224 128 D C -0.932 175.464 176.300 0.161 0.000 1.230 128 D CA -0.390 53.771 54.000 0.267 0.000 0.871 128 D CB 2.795 43.823 40.800 0.380 0.000 1.671 128 D HN 0.672 nan 8.370 nan 0.000 0.507 129 T N 2.064 116.618 114.554 -0.000 0.000 2.807 129 T HA 0.565 4.914 4.350 -0.003 0.000 0.279 129 T C -0.459 174.204 174.700 -0.062 0.000 0.993 129 T CA -0.440 61.716 62.100 0.094 0.000 0.970 129 T CB 0.533 69.494 68.868 0.156 0.000 0.950 129 T HN 0.069 nan 8.240 nan 0.000 0.441 130 F N 1.895 122.045 119.950 0.333 0.000 2.480 130 F HA 0.676 5.201 4.527 -0.003 0.000 0.329 130 F C 1.008 177.123 175.800 0.526 0.000 1.091 130 F CA -0.819 57.431 58.000 0.416 0.000 0.972 130 F CB 1.931 41.177 39.000 0.410 0.000 1.150 130 F HN 0.551 nan 8.300 nan 0.000 0.467 131 T N -2.027 112.954 114.554 0.711 0.000 2.901 131 T HA 0.414 4.763 4.350 -0.003 0.000 0.293 131 T C 0.059 174.944 174.700 0.308 0.000 1.084 131 T CA -1.115 61.298 62.100 0.521 0.000 1.008 131 T CB 2.027 71.069 68.868 0.290 0.000 1.170 131 T HN 0.579 nan 8.240 nan 0.000 0.509 132 K N 0.423 120.771 120.400 -0.087 0.000 2.476 132 K HA 0.350 4.668 4.320 -0.003 0.000 0.196 132 K C 0.111 176.743 176.600 0.053 0.000 1.025 132 K CA -0.051 56.069 56.287 -0.277 0.000 1.138 132 K CB 0.009 32.172 32.500 -0.562 0.000 0.860 132 K HN 0.360 nan 8.250 nan 0.000 0.515 133 V N 0.000 119.991 119.914 0.129 0.000 2.409 133 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 133 V CA 0.000 62.319 62.300 0.032 0.000 1.235 133 V CB 0.000 31.829 31.823 0.010 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556