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_C 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 2.701 3.960 -2.098 0.000 0.244 16 G C 0.000 174.792 174.900 -0.180 0.000 0.946 16 G CA 0.000 45.052 45.100 -0.081 0.000 0.502 17 I N 1.412 121.759 120.570 -0.372 0.000 2.584 17 I HA 0.035 2.946 4.170 -2.098 0.000 0.255 17 I C 1.174 177.327 176.117 0.060 0.000 1.145 17 I CA 0.814 61.998 61.300 -0.193 0.000 1.462 17 I CB -0.083 37.605 38.000 -0.519 0.000 1.102 17 I HN -0.025 nan 8.210 nan 0.000 0.433 18 T N 1.950 116.448 114.554 -0.093 0.000 2.902 18 T HA 0.406 3.498 4.350 -2.098 0.000 0.301 18 T C 0.355 175.001 174.700 -0.090 0.000 1.012 18 T CA 0.763 62.816 62.100 -0.078 0.000 1.151 18 T CB 0.805 69.616 68.868 -0.094 0.000 0.946 18 T HN 0.666 nan 8.240 nan 0.000 0.542 19 G N 2.420 111.148 108.800 -0.120 0.000 2.302 19 G HA2 0.239 2.940 3.960 -2.098 0.000 0.276 19 G HA3 0.239 2.940 3.960 -2.098 0.000 0.276 19 G C -0.921 173.779 174.900 -0.334 0.000 1.316 19 G CA -0.900 44.054 45.100 -0.243 0.000 0.988 19 G HN 0.727 nan 8.290 nan 0.000 0.479 20 T N 0.375 114.625 114.554 -0.506 0.000 2.823 20 T HA 0.654 3.746 4.350 -2.098 0.000 0.279 20 T C -1.258 172.884 174.700 -0.930 0.000 0.998 20 T CA 0.131 61.861 62.100 -0.617 0.000 0.994 20 T CB 1.213 69.798 68.868 -0.471 0.000 0.960 20 T HN 0.501 nan 8.240 nan 0.000 0.448 21 W N 1.685 122.380 121.300 -1.008 0.000 3.022 21 W HA 0.622 4.023 4.660 -2.099 0.000 0.335 21 W C -1.425 174.662 176.519 -0.720 0.000 1.133 21 W CA -0.909 55.951 57.345 -0.808 0.000 1.219 21 W CB 1.378 30.202 29.460 -1.060 0.000 1.409 21 W HN 0.572 nan 8.180 nan 0.000 0.507 22 Y N 2.693 123.164 120.300 0.285 0.000 2.425 22 Y HA 0.324 3.615 4.550 -2.098 0.000 0.344 22 Y C 0.489 176.574 175.900 0.309 0.000 0.969 22 Y CA -1.266 56.975 58.100 0.234 0.000 1.052 22 Y CB 1.328 39.842 38.460 0.091 0.000 1.215 22 Y HN 0.421 nan 8.280 nan 0.000 0.451 23 N N 1.143 120.041 118.700 0.331 0.000 2.538 23 N HA 0.071 3.553 4.740 -2.098 0.000 0.292 23 N C 0.447 175.997 175.510 0.066 0.000 1.262 23 N CA -0.695 52.356 53.050 0.001 0.000 0.976 23 N CB 0.511 38.786 38.487 -0.354 0.000 1.161 23 N HN 0.676 nan 8.380 nan 0.000 0.598 24 Q N -0.453 119.352 119.800 0.009 0.000 2.466 24 Q HA 0.076 3.157 4.340 -2.098 0.000 0.210 24 Q C 0.229 176.257 176.000 0.048 0.000 0.961 24 Q CA 0.512 56.343 55.803 0.046 0.000 0.953 24 Q CB -0.825 27.941 28.738 0.046 0.000 1.011 24 Q HN 0.678 nan 8.270 nan 0.000 0.516 25 L N -5.358 115.897 121.223 0.054 0.000 2.685 25 L HA 0.730 3.812 4.340 -2.098 0.000 0.297 25 L C 0.361 177.269 176.870 0.063 0.000 1.367 25 L CA -0.069 54.803 54.840 0.052 0.000 0.703 25 L CB 1.048 43.135 42.059 0.046 0.000 1.039 25 L HN 0.033 nan 8.230 nan 0.000 0.529 26 G N -0.919 107.928 108.800 0.077 0.000 2.213 26 G HA2 -0.254 2.448 3.960 -2.098 0.000 0.236 26 G HA3 -0.254 2.448 3.960 -2.098 0.000 0.236 26 G C 0.350 175.304 174.900 0.091 0.000 0.991 26 G CA 0.168 45.315 45.100 0.078 0.000 0.629 26 G HN 0.569 nan 8.290 nan 0.000 0.517 27 S N 0.221 115.981 115.700 0.099 0.000 2.632 27 S HA 0.746 3.957 4.470 -2.098 0.000 0.271 27 S C 0.082 174.714 174.600 0.053 0.000 1.260 27 S CA 0.484 58.703 58.200 0.033 0.000 1.010 27 S CB 1.655 64.870 63.200 0.024 0.000 0.965 27 S HN 0.448 nan 8.310 nan 0.000 0.534 28 T N 2.665 117.147 114.554 -0.120 0.000 2.912 28 T HA 0.642 3.734 4.350 -2.098 0.000 0.299 28 T C -1.407 173.181 174.700 -0.187 0.000 1.052 28 T CA -0.481 61.529 62.100 -0.151 0.000 0.996 28 T CB 0.699 69.487 68.868 -0.133 0.000 1.070 28 T HN 0.478 nan 8.240 nan 0.000 0.465 29 F N 1.616 121.371 119.950 -0.325 0.000 2.588 29 F HA 0.869 4.139 4.527 -2.095 0.000 0.310 29 F C -1.813 173.822 175.800 -0.275 0.000 1.082 29 F CA -1.599 56.210 58.000 -0.319 0.000 0.929 29 F CB 0.762 39.535 39.000 -0.378 0.000 1.254 29 F HN 0.346 nan 8.300 nan 0.000 0.455 30 I N 4.358 124.897 120.570 -0.052 0.000 2.339 30 I HA 0.637 3.548 4.170 -2.098 0.000 0.290 30 I C -0.753 175.376 176.117 0.020 0.000 0.994 30 I CA -1.087 60.150 61.300 -0.106 0.000 1.191 30 I CB 1.495 39.435 38.000 -0.100 0.000 1.343 30 I HN 0.666 nan 8.210 nan 0.000 0.458 31 V N 5.054 124.966 119.914 -0.003 0.000 2.735 31 V HA 0.599 3.460 4.120 -2.098 0.000 0.310 31 V C -0.437 175.625 176.094 -0.053 0.000 1.061 31 V CA -0.022 62.278 62.300 0.000 0.000 0.913 31 V CB 2.551 34.410 31.823 0.060 0.000 1.005 31 V HN 0.809 nan 8.190 nan 0.000 0.428 32 T N 5.823 120.338 114.554 -0.065 0.000 2.770 32 T HA 0.646 3.737 4.350 -2.098 0.000 0.283 32 T C -0.154 174.496 174.700 -0.084 0.000 0.988 32 T CA 0.065 62.124 62.100 -0.069 0.000 0.957 32 T CB 1.291 70.133 68.868 -0.044 0.000 0.930 32 T HN 1.056 nan 8.240 nan 0.000 0.443 33 A N 3.252 125.993 122.820 -0.132 0.000 2.391 33 A HA 0.669 3.730 4.320 -2.098 0.000 0.316 33 A C 0.896 178.495 177.584 0.025 0.000 1.381 33 A CA -0.613 51.313 52.037 -0.186 0.000 0.998 33 A CB -0.158 18.522 19.000 -0.533 0.000 1.147 33 A HN 0.909 nan 8.150 nan 0.000 0.545 34 G N 0.580 109.467 108.800 0.145 0.000 2.539 34 G HA2 0.456 3.158 3.960 -2.098 0.000 0.258 34 G HA3 0.456 3.158 3.960 -2.098 0.000 0.258 34 G C 1.084 176.088 174.900 0.174 0.000 1.202 34 G CA 0.079 45.256 45.100 0.128 0.000 0.851 34 G HN 1.198 nan 8.290 nan 0.000 0.556 35 A N 0.535 123.411 122.820 0.094 0.000 2.019 35 A HA -0.064 2.998 4.320 -2.098 0.000 0.219 35 A C 1.801 179.400 177.584 0.024 0.000 1.164 35 A CA 1.959 54.037 52.037 0.069 0.000 0.644 35 A CB -0.168 18.854 19.000 0.037 0.000 0.805 35 A HN 0.672 nan 8.150 nan 0.000 0.449 36 D N -1.843 118.568 120.400 0.019 0.000 2.336 36 D HA 0.276 3.657 4.640 -2.098 0.000 0.228 36 D C 1.032 177.292 176.300 -0.066 0.000 1.120 36 D CA 0.711 54.697 54.000 -0.023 0.000 0.839 36 D CB -0.609 40.187 40.800 -0.007 0.000 0.932 36 D HN 0.718 nan 8.370 nan 0.000 0.509 37 G N -0.411 108.319 108.800 -0.117 0.000 2.176 37 G HA2 -0.170 2.531 3.960 -2.098 0.000 0.253 37 G HA3 -0.170 2.531 3.960 -2.098 0.000 0.253 37 G C 0.488 175.394 174.900 0.011 0.000 0.979 37 G CA 0.116 45.000 45.100 -0.360 0.000 0.641 37 G HN 0.826 nan 8.290 nan 0.000 0.530 38 A N -0.281 122.621 122.820 0.137 0.000 2.340 38 A HA 0.776 3.837 4.320 -2.098 0.000 0.268 38 A C -0.273 177.434 177.584 0.206 0.000 1.100 38 A CA 0.005 52.130 52.037 0.147 0.000 0.803 38 A CB 0.904 19.950 19.000 0.076 0.000 1.043 38 A HN 0.916 nan 8.150 nan 0.000 0.488 39 L N 1.998 123.297 121.223 0.126 0.000 2.349 39 L HA 0.628 3.709 4.340 -2.098 0.000 0.278 39 L C 0.228 177.085 176.870 -0.021 0.000 0.996 39 L CA 0.304 55.163 54.840 0.032 0.000 0.825 39 L CB 1.680 43.750 42.059 0.018 0.000 1.243 39 L HN 0.925 nan 8.230 nan 0.000 0.412 40 T N 0.251 114.776 114.554 -0.050 0.000 2.909 40 T HA 1.004 4.096 4.350 -2.098 0.000 0.299 40 T C -0.176 174.479 174.700 -0.075 0.000 1.073 40 T CA -0.346 61.723 62.100 -0.053 0.000 0.999 40 T CB 2.368 71.222 68.868 -0.023 0.000 1.098 40 T HN 0.898 nan 8.240 nan 0.000 0.477 41 G N 0.188 108.942 108.800 -0.076 0.000 2.335 41 G HA2 0.519 3.221 3.960 -2.098 0.000 0.291 41 G HA3 0.519 3.221 3.960 -2.098 0.000 0.291 41 G C -1.480 173.397 174.900 -0.039 0.000 1.261 41 G CA -0.613 44.453 45.100 -0.058 0.000 0.871 41 G HN 0.846 nan 8.290 nan 0.000 0.491 42 T N 0.003 114.554 114.554 -0.006 0.000 2.861 42 T HA 0.594 3.685 4.350 -2.098 0.000 0.287 42 T C -1.836 172.929 174.700 0.108 0.000 1.003 42 T CA -0.149 61.977 62.100 0.043 0.000 0.977 42 T CB 1.396 70.279 68.868 0.024 0.000 0.996 42 T HN 0.508 nan 8.240 nan 0.000 0.448 43 Y N 2.218 122.533 120.300 0.025 0.000 2.335 43 Y HA 0.537 3.807 4.550 -2.134 0.000 0.338 43 Y C -0.179 175.851 175.900 0.216 0.000 0.977 43 Y CA -0.764 57.394 58.100 0.096 0.000 1.114 43 Y CB 1.172 39.666 38.460 0.056 0.000 1.182 43 Y HN 0.578 nan 8.280 nan 0.000 0.463 44 E N 3.000 123.189 120.200 -0.017 0.000 2.185 44 E HA 0.363 3.454 4.350 -2.098 0.000 0.261 44 E C -0.661 175.916 176.600 -0.039 0.000 0.879 44 E CA -0.478 55.946 56.400 0.040 0.000 0.756 44 E CB 1.569 31.261 29.700 -0.012 0.000 1.152 44 E HN 0.575 nan 8.360 nan 0.000 0.416 50 A N -0.028 122.686 122.820 -0.176 0.000 2.251 50 A HA 0.001 3.063 4.320 -2.098 0.000 0.209 50 A C 1.151 178.606 177.584 -0.216 0.000 1.187 50 A CA 0.791 52.736 52.037 -0.153 0.000 0.823 50 A CB -0.503 18.434 19.000 -0.104 0.000 0.846 50 A HN 0.718 nan 8.150 nan 0.000 0.486 51 E N -1.027 118.984 120.200 -0.316 0.000 2.489 51 E HA 0.088 3.179 4.350 -2.098 0.000 0.193 51 E C 0.699 177.224 176.600 -0.125 0.000 1.057 51 E CA 0.686 56.921 56.400 -0.274 0.000 0.866 51 E CB -0.061 29.435 29.700 -0.340 0.000 0.916 51 E HN 0.273 nan 8.360 nan 0.000 0.500 52 S N 0.350 115.992 115.700 -0.097 0.000 2.602 52 S HA 0.201 3.413 4.470 -2.098 0.000 0.240 52 S C -0.069 174.515 174.600 -0.026 0.000 0.992 52 S CA -0.529 57.691 58.200 0.033 0.000 0.971 52 S CB 0.166 63.444 63.200 0.131 0.000 0.855 52 S HN 0.135 nan 8.310 nan 0.000 0.481 53 R N 0.982 121.312 120.500 -0.284 0.000 2.346 53 R HA 0.501 3.582 4.340 -2.098 0.000 0.311 53 R C -1.489 174.511 176.300 -0.499 0.000 0.983 53 R CA -0.227 55.757 56.100 -0.193 0.000 0.880 53 R CB 1.055 31.305 30.300 -0.084 0.000 1.100 53 R HN 0.235 nan 8.270 nan 0.000 0.453 54 Y N -0.224 120.172 120.300 0.160 0.000 2.553 54 Y HA 0.253 3.634 4.550 -1.948 0.000 0.347 54 Y C 0.164 176.088 175.900 0.041 0.000 1.019 54 Y CA -1.115 57.043 58.100 0.098 0.000 1.032 54 Y CB 1.576 40.080 38.460 0.073 0.000 1.284 54 Y HN 0.165 nan 8.280 nan 0.000 0.466 55 V N 3.951 123.950 119.914 0.141 0.000 2.637 55 V HA 0.150 3.011 4.120 -2.098 0.000 0.296 55 V C -0.245 175.855 176.094 0.009 0.000 1.046 55 V CA -0.194 62.139 62.300 0.054 0.000 1.066 55 V CB 0.563 32.404 31.823 0.030 0.000 0.968 55 V HN 0.551 nan 8.190 nan 0.000 0.483 56 L N 4.109 125.310 121.223 -0.036 0.000 2.346 56 L HA 0.951 4.032 4.340 -2.098 0.000 0.276 56 L C -0.403 176.421 176.870 -0.076 0.000 1.006 56 L CA 0.284 55.060 54.840 -0.106 0.000 0.817 56 L CB 2.238 44.112 42.059 -0.307 0.000 1.272 56 L HN 0.624 nan 8.230 nan 0.000 0.421 57 T N 2.142 116.685 114.554 -0.019 0.000 2.900 57 T HA 0.930 4.021 4.350 -2.098 0.000 0.303 57 T C -0.513 174.237 174.700 0.083 0.000 1.142 57 T CA 0.096 62.203 62.100 0.011 0.000 1.007 57 T CB 1.378 70.257 68.868 0.018 0.000 1.156 57 T HN 1.326 nan 8.240 nan 0.000 0.490 58 G N 2.532 111.383 108.800 0.086 0.000 2.489 58 G HA2 0.648 3.349 3.960 -2.098 0.000 0.305 58 G HA3 0.648 3.349 3.960 -2.098 0.000 0.305 58 G C -2.143 172.839 174.900 0.136 0.000 1.311 58 G CA -0.801 44.386 45.100 0.146 0.000 0.813 58 G HN 0.717 nan 8.290 nan 0.000 0.480 59 R N -1.038 119.563 120.500 0.169 0.000 2.740 59 R HA 0.646 3.727 4.340 -2.098 0.000 0.273 59 R C -1.626 174.823 176.300 0.248 0.000 0.998 59 R CA -0.708 55.490 56.100 0.163 0.000 0.900 59 R CB 1.660 32.005 30.300 0.076 0.000 1.223 59 R HN 0.970 nan 8.270 nan 0.000 0.466 60 Y N -2.140 118.185 120.300 0.042 0.000 2.597 60 Y HA 0.417 3.709 4.550 -2.098 0.000 0.340 60 Y C -0.881 175.039 175.900 0.034 0.000 1.097 60 Y CA -1.632 56.495 58.100 0.045 0.000 1.037 60 Y CB 1.139 39.620 38.460 0.036 0.000 1.305 60 Y HN 0.464 nan 8.280 nan 0.000 0.463 61 D N 1.673 122.037 120.400 -0.060 0.000 2.348 61 D HA 0.105 3.487 4.640 -2.098 0.000 0.259 61 D C 0.735 176.879 176.300 -0.260 0.000 1.296 61 D CA 0.581 54.499 54.000 -0.137 0.000 0.931 61 D CB 0.784 41.595 40.800 0.019 0.000 1.067 61 D HN 0.691 nan 8.370 nan 0.000 0.503 62 S N 2.347 117.767 115.700 -0.466 0.000 2.607 62 S HA 0.202 3.414 4.470 -2.098 0.000 0.224 62 S C 0.806 175.356 174.600 -0.084 0.000 0.969 62 S CA -0.057 57.915 58.200 -0.379 0.000 0.927 62 S CB 0.180 63.142 63.200 -0.398 0.000 0.772 62 S HN 0.477 nan 8.310 nan 0.000 0.533 63 A N 2.299 125.089 122.820 -0.049 0.000 3.409 63 A HA 0.558 3.620 4.320 -2.098 0.000 0.282 63 A C -2.576 175.024 177.584 0.026 0.000 1.064 63 A CA -1.129 50.909 52.037 0.001 0.000 0.889 63 A CB 0.497 19.489 19.000 -0.014 0.000 1.251 63 A HN 0.407 nan 8.150 nan 0.000 0.538 64 P HA 0.514 nan 4.420 nan 0.000 0.276 64 P C 0.275 177.613 177.300 0.063 0.000 1.261 64 P CA -0.108 63.036 63.100 0.074 0.000 0.800 64 P CB 0.989 32.761 31.700 0.121 0.000 1.066 65 A N 0.606 123.462 122.820 0.060 0.000 2.445 65 A HA 0.342 3.403 4.320 -2.098 0.000 0.242 65 A C 0.977 178.597 177.584 0.060 0.000 1.075 65 A CA 0.314 52.382 52.037 0.051 0.000 0.777 65 A CB -0.606 18.421 19.000 0.045 0.000 1.013 65 A HN 0.642 nan 8.150 nan 0.000 0.493 66 T N -1.158 113.426 114.554 0.050 0.000 3.268 66 T HA 0.307 3.399 4.350 -2.098 0.000 0.258 66 T C -0.190 174.535 174.700 0.042 0.000 0.966 66 T CA 0.225 62.356 62.100 0.051 0.000 0.952 66 T CB -0.430 68.467 68.868 0.048 0.000 1.132 66 T HN 0.642 nan 8.240 nan 0.000 0.536 67 D N -0.353 120.071 120.400 0.040 0.000 2.440 67 D HA 0.309 3.690 4.640 -2.098 0.000 0.216 67 D C 1.532 177.851 176.300 0.032 0.000 1.150 67 D CA 0.086 54.106 54.000 0.032 0.000 0.832 67 D CB -0.202 40.614 40.800 0.028 0.000 0.992 67 D HN 0.580 nan 8.370 nan 0.000 0.502 68 G N -0.289 108.535 108.800 0.038 0.000 2.179 68 G HA2 -0.234 2.468 3.960 -2.098 0.000 0.220 68 G HA3 -0.234 2.468 3.960 -2.098 0.000 0.220 68 G C 0.283 175.204 174.900 0.036 0.000 0.990 68 G CA 0.023 45.144 45.100 0.034 0.000 0.646 68 G HN 0.361 nan 8.290 nan 0.000 0.517 69 S N 0.710 116.436 115.700 0.043 0.000 2.576 69 S HA 0.574 3.786 4.470 -2.098 0.000 0.276 69 S C 1.172 175.811 174.600 0.064 0.000 1.339 69 S CA 0.144 58.373 58.200 0.048 0.000 1.039 69 S CB 1.428 64.658 63.200 0.050 0.000 0.902 69 S HN 1.197 nan 8.310 nan 0.000 0.516 70 G N 1.023 109.861 108.800 0.064 0.000 2.611 70 G HA2 0.412 3.114 3.960 -2.098 0.000 0.273 70 G HA3 0.412 3.114 3.960 -2.098 0.000 0.273 70 G C -0.617 174.368 174.900 0.141 0.000 1.305 70 G CA -0.461 44.695 45.100 0.092 0.000 1.010 70 G HN 0.587 nan 8.290 nan 0.000 0.509 71 T N 0.599 115.282 114.554 0.216 0.000 2.758 71 T HA 0.559 3.650 4.350 -2.098 0.000 0.285 71 T C 0.491 175.321 174.700 0.217 0.000 0.981 71 T CA -0.008 62.234 62.100 0.237 0.000 0.965 71 T CB 1.252 70.322 68.868 0.338 0.000 0.927 71 T HN 0.808 nan 8.240 nan 0.000 0.448 72 A N 4.853 127.772 122.820 0.165 0.000 2.477 72 A HA 0.679 3.741 4.320 -2.098 0.000 0.246 72 A C 0.141 177.834 177.584 0.181 0.000 1.078 72 A CA -0.369 51.753 52.037 0.142 0.000 0.770 72 A CB -0.175 18.882 19.000 0.094 0.000 1.011 72 A HN 0.908 nan 8.150 nan 0.000 0.494 73 L N -0.279 121.050 121.223 0.177 0.000 2.600 73 L HA 1.036 4.118 4.340 -2.098 0.000 0.257 73 L C -0.320 176.644 176.870 0.157 0.000 1.048 73 L CA -0.522 54.448 54.840 0.215 0.000 0.869 73 L CB 1.644 43.869 42.059 0.277 0.000 1.482 73 L HN 1.024 nan 8.230 nan 0.000 0.408 74 G N -0.093 108.817 108.800 0.183 0.000 2.720 74 G HA2 0.657 3.359 3.960 -2.098 0.000 0.295 74 G HA3 0.657 3.359 3.960 -2.098 0.000 0.295 74 G C -2.415 172.620 174.900 0.225 0.000 1.437 74 G CA -0.323 44.827 45.100 0.082 0.000 0.886 74 G HN 1.166 nan 8.290 nan 0.000 0.509 75 W N -0.360 120.963 121.300 0.038 0.000 3.042 75 W HA 0.817 4.201 4.660 -2.127 0.000 0.342 75 W C -1.056 175.510 176.519 0.078 0.000 1.240 75 W CA -1.342 55.986 57.345 -0.028 0.000 1.166 75 W CB 1.052 30.379 29.460 -0.222 0.000 1.469 75 W HN 0.579 nan 8.180 nan 0.000 0.579 76 T N 1.868 116.582 114.554 0.268 0.000 2.861 76 T HA 0.597 3.688 4.350 -2.098 0.000 0.287 76 T C -1.371 173.405 174.700 0.126 0.000 1.003 76 T CA -0.595 61.597 62.100 0.153 0.000 0.977 76 T CB 1.685 70.581 68.868 0.047 0.000 0.996 76 T HN 0.422 nan 8.240 nan 0.000 0.448 77 V N 2.386 122.319 119.914 0.032 0.000 2.444 77 V HA 0.725 3.586 4.120 -2.098 0.000 0.294 77 V C 0.107 175.919 176.094 -0.470 0.000 1.022 77 V CA -1.050 61.075 62.300 -0.293 0.000 0.850 77 V CB 1.494 32.944 31.823 -0.622 0.000 0.992 77 V HN 1.093 nan 8.190 nan 0.000 0.426 78 A N 4.337 126.959 122.820 -0.331 0.000 2.276 78 A HA 0.700 3.761 4.320 -2.098 0.000 0.300 78 A C -0.343 177.046 177.584 -0.326 0.000 1.235 78 A CA -0.214 51.673 52.037 -0.249 0.000 0.867 78 A CB -0.107 18.850 19.000 -0.072 0.000 1.137 78 A HN 0.684 nan 8.150 nan 0.000 0.527 79 F N 2.123 121.977 119.950 -0.160 0.000 2.833 79 F HA 0.232 4.677 4.527 -0.137 0.000 0.327 79 F C 0.997 176.799 175.800 0.004 0.000 1.184 79 F CA 0.564 58.340 58.000 -0.375 0.000 1.328 79 F CB 0.005 38.744 39.000 -0.434 0.000 1.440 79 F HN 0.500 nan 8.300 nan 0.000 0.569 80 K N 1.940 122.516 120.400 0.294 0.000 2.397 80 K HA 0.389 3.451 4.320 -2.098 0.000 0.253 80 K C -0.815 175.969 176.600 0.307 0.000 0.932 80 K CA -0.526 55.927 56.287 0.276 0.000 0.795 80 K CB 1.301 33.874 32.500 0.123 0.000 1.159 80 K HN 0.386 nan 8.250 nan 0.000 0.424 81 N N 1.350 120.176 118.700 0.210 0.000 3.343 81 N HA 0.214 3.695 4.740 -2.098 0.000 0.330 81 N C -0.123 175.361 175.510 -0.043 0.000 1.560 81 N CA -0.752 52.326 53.050 0.046 0.000 0.752 81 N CB 0.125 38.567 38.487 -0.075 0.000 1.863 81 N HN 0.344 nan 8.380 nan 0.000 0.636 82 N N -1.116 117.455 118.700 -0.216 0.000 2.521 82 N HA 0.038 3.520 4.740 -2.098 0.000 0.188 82 N C -0.177 175.001 175.510 -0.553 0.000 1.146 82 N CA 0.632 53.431 53.050 -0.418 0.000 0.893 82 N CB -0.055 38.107 38.487 -0.541 0.000 0.975 82 N HN 0.498 nan 8.380 nan 0.000 0.451 83 Y N -0.167 120.127 120.300 -0.010 0.000 2.526 83 Y HA 0.266 3.553 4.550 -2.105 0.000 0.265 83 Y C 1.050 176.960 175.900 0.017 0.000 1.092 83 Y CA -0.314 57.784 58.100 -0.003 0.000 1.277 83 Y CB 0.685 39.133 38.460 -0.020 0.000 1.228 83 Y HN -0.064 nan 8.280 nan 0.000 0.507 84 R N 0.335 120.936 120.500 0.169 0.000 2.712 84 R HA 0.410 3.492 4.340 -2.098 0.000 0.272 84 R C -2.138 174.236 176.300 0.124 0.000 1.032 84 R CA -0.741 55.439 56.100 0.133 0.000 0.874 84 R CB 1.466 31.860 30.300 0.156 0.000 1.256 84 R HN 0.006 nan 8.270 nan 0.000 0.468 85 N N 0.128 118.839 118.700 0.018 0.000 2.549 85 N HA 0.382 3.864 4.740 -2.098 0.000 0.290 85 N C -0.797 174.556 175.510 -0.261 0.000 1.122 85 N CA 0.077 53.065 53.050 -0.103 0.000 0.885 85 N CB 2.209 40.557 38.487 -0.231 0.000 1.455 85 N HN 0.712 nan 8.380 nan 0.000 0.521 86 A N 2.168 124.919 122.820 -0.115 0.000 2.275 86 A HA 0.145 3.207 4.320 -2.098 0.000 0.212 86 A C 0.043 177.602 177.584 -0.041 0.000 1.201 86 A CA 0.134 52.113 52.037 -0.096 0.000 0.843 86 A CB -0.541 18.421 19.000 -0.063 0.000 0.873 86 A HN 0.794 nan 8.150 nan 0.000 0.492 87 H N 0.417 119.525 119.070 0.063 0.000 2.604 87 H HA -0.150 3.150 4.556 -2.093 0.000 0.321 87 H C 0.114 175.462 175.328 0.034 0.000 1.132 87 H CA 0.985 57.058 56.048 0.042 0.000 1.129 87 H CB -2.030 27.745 29.762 0.023 0.000 1.526 87 H HN 0.843 nan 8.280 nan 0.000 0.415 88 S N -1.582 114.202 115.700 0.139 0.000 2.537 88 S HA 0.855 4.066 4.470 -2.098 0.000 0.271 88 S C -0.752 173.934 174.600 0.144 0.000 1.148 88 S CA -0.378 57.890 58.200 0.113 0.000 0.868 88 S CB 3.023 66.266 63.200 0.073 0.000 1.115 88 S HN 0.836 nan 8.310 nan 0.000 0.461 89 A N 1.502 124.366 122.820 0.073 0.000 2.401 89 A HA 0.900 3.962 4.320 -2.098 0.000 0.310 89 A C -0.382 177.178 177.584 -0.041 0.000 1.075 89 A CA -0.787 51.243 52.037 -0.010 0.000 0.746 89 A CB 1.789 20.763 19.000 -0.042 0.000 1.277 89 A HN 0.893 nan 8.150 nan 0.000 0.425 90 T N 1.703 116.171 114.554 -0.144 0.000 2.841 90 T HA 0.699 3.790 4.350 -2.098 0.000 0.283 90 T C -0.204 174.285 174.700 -0.351 0.000 1.000 90 T CA -0.222 61.676 62.100 -0.338 0.000 0.977 90 T CB 1.503 69.983 68.868 -0.646 0.000 0.979 90 T HN 0.989 nan 8.240 nan 0.000 0.446 91 T N 0.102 114.434 114.554 -0.369 0.000 2.841 91 T HA 0.637 3.728 4.350 -2.098 0.000 0.283 91 T C -1.069 173.406 174.700 -0.376 0.000 1.000 91 T CA -0.857 61.100 62.100 -0.237 0.000 0.977 91 T CB 1.183 69.975 68.868 -0.127 0.000 0.979 91 T HN 0.562 nan 8.240 nan 0.000 0.446 92 W N 1.778 122.753 121.300 -0.541 0.000 2.475 92 W HA 0.586 3.938 4.660 -2.179 0.000 0.317 92 W C -0.012 176.163 176.519 -0.573 0.000 1.046 92 W CA -0.889 56.074 57.345 -0.637 0.000 1.215 92 W CB 2.227 30.868 29.460 -1.366 0.000 1.335 92 W HN 0.713 nan 8.180 nan 0.000 0.471 93 S N 1.983 117.624 115.700 -0.097 0.000 2.561 93 S HA 0.876 4.087 4.470 -2.098 0.000 0.303 93 S C -0.111 174.496 174.600 0.013 0.000 1.110 93 S CA 0.046 58.215 58.200 -0.052 0.000 1.034 93 S CB 1.367 64.545 63.200 -0.036 0.000 1.010 93 S HN 0.779 nan 8.310 nan 0.000 0.482 94 G N 2.820 111.647 108.800 0.044 0.000 2.393 94 G HA2 0.510 3.211 3.960 -2.098 0.000 0.264 94 G HA3 0.510 3.211 3.960 -2.098 0.000 0.264 94 G C -2.160 172.813 174.900 0.121 0.000 1.221 94 G CA -0.584 44.572 45.100 0.095 0.000 0.912 94 G HN 0.905 nan 8.290 nan 0.000 0.483 95 Q N -1.261 118.626 119.800 0.146 0.000 2.391 95 Q HA 0.568 3.650 4.340 -2.098 0.000 0.279 95 Q C -1.899 174.210 176.000 0.181 0.000 1.028 95 Q CA -1.045 54.855 55.803 0.162 0.000 0.836 95 Q CB 2.526 31.338 28.738 0.123 0.000 1.414 95 Q HN 0.792 nan 8.270 nan 0.000 0.397 96 Y N 1.612 121.955 120.300 0.071 0.000 2.335 96 Y HA 0.521 3.811 4.550 -2.100 0.000 0.331 96 Y C -1.336 174.618 175.900 0.089 0.000 1.094 96 Y CA -0.298 57.829 58.100 0.046 0.000 1.253 96 Y CB 1.223 39.697 38.460 0.024 0.000 1.203 96 Y HN 0.490 nan 8.280 nan 0.000 0.508 97 V N 7.527 127.130 119.914 -0.518 0.000 2.443 97 V HA 0.492 3.353 4.120 -2.098 0.000 0.293 97 V C 0.572 176.259 176.094 -0.679 0.000 1.021 97 V CA -0.349 61.686 62.300 -0.441 0.000 0.848 97 V CB 0.937 32.674 31.823 -0.144 0.000 0.998 97 V HN 1.092 nan 8.190 nan 0.000 0.424 98 G N 2.636 111.063 108.800 -0.621 0.000 2.494 98 G HA2 0.750 3.451 3.960 -2.098 0.000 0.270 98 G HA3 0.750 3.451 3.960 -2.098 0.000 0.270 98 G C 0.329 175.175 174.900 -0.089 0.000 1.423 98 G CA 0.230 45.145 45.100 -0.309 0.000 1.055 98 G HN 1.616 nan 8.290 nan 0.000 0.536 99 G N -2.907 105.896 108.800 0.004 0.000 2.373 99 G HA2 0.414 3.116 3.960 -2.098 0.000 0.634 99 G HA3 0.414 3.116 3.960 -2.098 0.000 0.634 99 G C 0.846 175.762 174.900 0.026 0.000 1.267 99 G CA 0.528 45.636 45.100 0.015 0.000 1.008 99 G HN 1.609 nan 8.290 nan 0.000 0.497 100 A N -0.838 121.994 122.820 0.021 0.000 1.930 100 A HA 0.262 3.323 4.320 -2.098 0.000 0.217 100 A C 1.256 178.855 177.584 0.024 0.000 1.175 100 A CA 2.130 54.179 52.037 0.020 0.000 0.627 100 A CB -0.158 18.851 19.000 0.015 0.000 0.815 100 A HN 0.565 nan 8.150 nan 0.000 0.443 101 E N 0.694 120.911 120.200 0.027 0.000 2.206 101 E HA 0.466 3.557 4.350 -2.098 0.000 0.244 101 E C -0.525 176.109 176.600 0.057 0.000 1.055 101 E CA -0.409 56.016 56.400 0.041 0.000 0.970 101 E CB 0.431 30.155 29.700 0.039 0.000 1.256 101 E HN 0.487 nan 8.360 nan 0.000 0.456 102 A N 3.699 126.568 122.820 0.081 0.000 2.388 102 A HA 0.437 3.498 4.320 -2.098 0.000 0.257 102 A C 0.241 177.992 177.584 0.280 0.000 1.095 102 A CA -0.234 51.874 52.037 0.119 0.000 0.791 102 A CB 0.432 19.554 19.000 0.203 0.000 1.029 102 A HN 0.607 nan 8.150 nan 0.000 0.489 103 R N 1.247 121.885 120.500 0.230 0.000 2.680 103 R HA 0.621 3.702 4.340 -2.098 0.000 0.269 103 R C -2.026 174.351 176.300 0.128 0.000 1.026 103 R CA -0.737 55.545 56.100 0.304 0.000 0.889 103 R CB 1.053 31.468 30.300 0.191 0.000 1.241 103 R HN 0.463 nan 8.270 nan 0.000 0.463 104 I N 2.378 123.020 120.570 0.120 0.000 2.354 104 I HA 0.272 3.183 4.170 -2.098 0.000 0.286 104 I C -0.632 175.662 176.117 0.295 0.000 1.007 104 I CA -0.948 60.415 61.300 0.104 0.000 1.167 104 I CB 1.610 39.552 38.000 -0.097 0.000 1.320 104 I HN 0.408 nan 8.210 nan 0.000 0.458 105 N N 5.313 124.149 118.700 0.226 0.000 2.426 105 N HA 0.435 3.917 4.740 -2.098 0.000 0.275 105 N C -0.277 175.386 175.510 0.256 0.000 1.019 105 N CA -0.186 53.004 53.050 0.234 0.000 0.941 105 N CB 2.125 40.700 38.487 0.147 0.000 1.123 105 N HN 0.628 nan 8.380 nan 0.000 0.486 106 T N -1.171 113.581 114.554 0.330 0.000 2.901 106 T HA 0.439 3.530 4.350 -2.098 0.000 0.293 106 T C -0.779 174.091 174.700 0.283 0.000 1.084 106 T CA -0.938 61.351 62.100 0.315 0.000 1.008 106 T CB 2.183 71.339 68.868 0.481 0.000 1.170 106 T HN 0.237 nan 8.240 nan 0.000 0.509 107 Q N 1.171 121.068 119.800 0.161 0.000 2.342 107 Q HA 0.478 3.559 4.340 -2.098 0.000 0.267 107 Q C -0.965 175.018 176.000 -0.028 0.000 1.038 107 Q CA -0.828 54.979 55.803 0.007 0.000 0.832 107 Q CB 2.475 31.175 28.738 -0.063 0.000 1.323 107 Q HN 0.868 nan 8.270 nan 0.000 0.448 108 W N 1.681 122.867 121.300 -0.190 0.000 2.975 108 W HA 0.718 4.203 4.660 -1.957 0.000 0.342 108 W C -1.823 174.488 176.519 -0.346 0.000 1.168 108 W CA -1.072 56.010 57.345 -0.439 0.000 1.141 108 W CB 0.789 29.706 29.460 -0.904 0.000 1.445 108 W HN 0.392 nan 8.180 nan 0.000 0.560 109 L N 3.238 124.443 121.223 -0.029 0.000 2.376 109 L HA 0.366 3.447 4.340 -2.098 0.000 0.275 109 L C -0.874 176.016 176.870 0.033 0.000 0.987 109 L CA -1.005 53.824 54.840 -0.019 0.000 0.828 109 L CB 1.808 43.816 42.059 -0.086 0.000 1.249 109 L HN 0.209 nan 8.230 nan 0.000 0.409 110 L N 3.267 124.581 121.223 0.152 0.000 2.265 110 L HA 0.547 3.629 4.340 -2.098 0.000 0.289 110 L C -0.257 176.618 176.870 0.010 0.000 1.033 110 L CA 0.373 55.245 54.840 0.053 0.000 0.814 110 L CB 1.417 43.527 42.059 0.085 0.000 1.203 110 L HN 0.470 nan 8.230 nan 0.000 0.423 111 T N 3.494 118.039 114.554 -0.015 0.000 2.797 111 T HA 0.552 3.643 4.350 -2.098 0.000 0.279 111 T C -0.245 174.451 174.700 -0.007 0.000 0.991 111 T CA -0.349 61.738 62.100 -0.021 0.000 0.979 111 T CB 1.192 70.044 68.868 -0.027 0.000 0.943 111 T HN 0.634 nan 8.240 nan 0.000 0.444 112 S N 1.314 117.003 115.700 -0.019 0.000 2.593 112 S HA 0.637 3.848 4.470 -2.098 0.000 0.297 112 S C 0.660 175.256 174.600 -0.007 0.000 1.112 112 S CA -0.827 57.372 58.200 -0.001 0.000 1.043 112 S CB 1.400 64.591 63.200 -0.016 0.000 1.054 112 S HN 0.898 nan 8.310 nan 0.000 0.516 113 G N 2.309 111.119 108.800 0.017 0.000 2.335 113 G HA2 0.410 3.111 3.960 -2.098 0.000 0.268 113 G HA3 0.410 3.111 3.960 -2.098 0.000 0.268 113 G C 0.190 175.069 174.900 -0.034 0.000 1.228 113 G CA -0.158 44.934 45.100 -0.014 0.000 0.968 113 G HN 0.659 nan 8.290 nan 0.000 0.459 114 T N -0.274 114.254 114.554 -0.043 0.000 2.930 114 T HA 0.739 3.831 4.350 -2.098 0.000 0.290 114 T C 0.758 175.438 174.700 -0.034 0.000 1.052 114 T CA -0.120 61.952 62.100 -0.047 0.000 1.017 114 T CB 1.640 70.467 68.868 -0.068 0.000 1.137 114 T HN 0.666 nan 8.240 nan 0.000 0.511 115 T N -0.152 114.389 114.554 -0.022 0.000 2.732 115 T HA 0.277 3.368 4.350 -2.098 0.000 0.287 115 T C 1.186 175.891 174.700 0.009 0.000 0.993 115 T CA -0.588 61.508 62.100 -0.007 0.000 0.966 115 T CB 0.256 69.126 68.868 0.004 0.000 1.047 115 T HN 0.652 nan 8.240 nan 0.000 0.527 116 E N 0.587 120.798 120.200 0.019 0.000 2.077 116 E HA -0.114 2.978 4.350 -2.098 0.000 0.193 116 E C 2.411 179.051 176.600 0.066 0.000 0.989 116 E CA 1.516 57.936 56.400 0.034 0.000 0.800 116 E CB -0.994 28.722 29.700 0.027 0.000 0.746 116 E HN 0.818 nan 8.360 nan 0.000 0.452 117 A N 1.477 124.341 122.820 0.073 0.000 2.121 117 A HA -0.096 2.966 4.320 -2.098 0.000 0.218 117 A C 1.399 179.111 177.584 0.213 0.000 1.154 117 A CA 0.918 53.025 52.037 0.115 0.000 0.679 117 A CB -0.082 18.969 19.000 0.085 0.000 0.795 117 A HN 0.099 nan 8.150 nan 0.000 0.458 118 N N -0.906 117.877 118.700 0.138 0.000 2.197 118 N HA 0.230 3.712 4.740 -2.098 0.000 0.228 118 N C 1.160 176.617 175.510 -0.088 0.000 1.212 118 N CA 0.702 53.784 53.050 0.053 0.000 0.883 118 N CB 0.383 38.849 38.487 -0.035 0.000 1.107 118 N HN 0.357 nan 8.380 nan 0.000 0.519 119 A N 1.112 123.955 122.820 0.038 0.000 2.125 119 A HA -0.105 2.956 4.320 -2.098 0.000 0.219 119 A C 1.867 179.456 177.584 0.009 0.000 1.156 119 A CA 0.578 52.617 52.037 0.003 0.000 0.671 119 A CB -0.857 18.167 19.000 0.040 0.000 0.794 119 A HN 0.612 nan 8.150 nan 0.000 0.459 120 W N 1.279 122.574 121.300 -0.008 0.000 2.402 120 W HA -0.083 3.327 4.660 -2.085 0.000 0.286 120 W C 0.752 177.265 176.519 -0.010 0.000 1.221 120 W CA 1.245 58.584 57.345 -0.010 0.000 1.257 120 W CB -0.510 28.945 29.460 -0.010 0.000 1.120 120 W HN 0.447 nan 8.180 nan 0.000 0.551 121 K N 1.617 121.356 120.400 -1.101 0.000 2.570 121 K HA 0.215 3.277 4.320 -2.098 0.000 0.210 121 K C 1.370 177.674 176.600 -0.492 0.000 1.048 121 K CA 0.634 56.280 56.287 -1.068 0.000 1.167 121 K CB 0.016 31.564 32.500 -1.586 0.000 0.892 121 K HN 0.017 nan 8.250 nan 0.000 0.480 122 S N -0.208 115.315 115.700 -0.295 0.000 2.496 122 S HA -0.003 3.208 4.470 -2.098 0.000 0.224 122 S C 0.495 175.023 174.600 -0.120 0.000 0.996 122 S CA 0.026 58.121 58.200 -0.175 0.000 0.927 122 S CB -0.050 63.084 63.200 -0.109 0.000 0.774 122 S HN 0.185 nan 8.310 nan 0.000 0.524 123 T N 2.612 117.099 114.554 -0.112 0.000 2.847 123 T HA 0.559 3.651 4.350 -2.098 0.000 0.291 123 T C -0.639 174.019 174.700 -0.069 0.000 0.998 123 T CA -0.592 61.465 62.100 -0.071 0.000 0.967 123 T CB 1.388 70.221 68.868 -0.059 0.000 0.954 123 T HN 0.191 nan 8.240 nan 0.000 0.441 124 L N 2.802 124.006 121.223 -0.031 0.000 2.375 124 L HA 0.768 3.849 4.340 -2.098 0.000 0.271 124 L C -0.026 176.772 176.870 -0.119 0.000 1.107 124 L CA -0.896 53.930 54.840 -0.024 0.000 0.806 124 L CB 1.268 43.392 42.059 0.108 0.000 1.146 124 L HN 0.324 nan 8.230 nan 0.000 0.447 125 V N 1.594 121.310 119.914 -0.330 0.000 2.709 125 V HA 0.959 3.821 4.120 -2.098 0.000 0.308 125 V C -0.145 175.329 176.094 -1.033 0.000 1.062 125 V CA 0.188 62.112 62.300 -0.626 0.000 0.901 125 V CB 1.695 33.303 31.823 -0.360 0.000 1.003 125 V HN 0.877 nan 8.190 nan 0.000 0.425 126 G N 4.275 111.982 108.800 -1.822 0.000 2.731 126 G HA2 0.752 3.453 3.960 -2.098 0.000 0.309 126 G HA3 0.752 3.453 3.960 -2.098 0.000 0.309 126 G C -1.444 172.723 174.900 -1.222 0.000 1.273 126 G CA -0.052 44.113 45.100 -1.559 0.000 0.798 126 G HN 1.445 nan 8.290 nan 0.000 0.509 127 H N -1.865 116.939 119.070 -0.445 0.000 3.037 127 H HA 0.810 4.114 4.556 -2.088 0.000 0.355 127 H C -2.091 173.478 175.328 0.401 0.000 1.263 127 H CA -0.904 55.133 56.048 -0.019 0.000 1.129 127 H CB 2.650 32.393 29.762 -0.031 0.000 1.861 127 H HN 0.406 nan 8.280 nan 0.000 0.546 128 D N 0.469 121.162 120.400 0.488 0.000 2.947 128 D HA 0.355 3.736 4.640 -2.098 0.000 0.224 128 D C -0.982 175.442 176.300 0.207 0.000 1.230 128 D CA -0.392 53.790 54.000 0.304 0.000 0.871 128 D CB 2.798 43.850 40.800 0.421 0.000 1.671 128 D HN 0.659 nan 8.370 nan 0.000 0.507 129 T N 2.310 116.892 114.554 0.046 0.000 2.779 129 T HA 0.538 3.629 4.350 -2.098 0.000 0.280 129 T C -0.408 174.288 174.700 -0.007 0.000 0.987 129 T CA -0.394 61.776 62.100 0.115 0.000 0.966 129 T CB 0.405 69.362 68.868 0.149 0.000 0.933 129 T HN 0.075 nan 8.240 nan 0.000 0.442 130 F N 2.081 122.209 119.950 0.297 0.000 2.480 130 F HA 0.627 3.882 4.527 -2.120 0.000 0.329 130 F C 1.081 177.174 175.800 0.488 0.000 1.091 130 F CA -0.752 57.464 58.000 0.359 0.000 0.972 130 F CB 1.935 41.121 39.000 0.310 0.000 1.150 130 F HN 0.527 nan 8.300 nan 0.000 0.467 131 T N -1.495 113.476 114.554 0.696 0.000 2.907 131 T HA 0.404 3.496 4.350 -2.098 0.000 0.290 131 T C 0.334 175.238 174.700 0.341 0.000 1.066 131 T CA -1.108 61.321 62.100 0.548 0.000 1.012 131 T CB 2.080 71.123 68.868 0.291 0.000 1.184 131 T HN 0.491 nan 8.240 nan 0.000 0.522 132 K N -0.202 120.181 120.400 -0.029 0.000 2.426 132 K HA 0.338 3.400 4.320 -2.098 0.000 0.193 132 K C 0.521 177.118 176.600 -0.005 0.000 1.028 132 K CA 0.051 56.145 56.287 -0.322 0.000 1.047 132 K CB 0.259 32.446 32.500 -0.521 0.000 0.821 132 K HN 0.359 nan 8.250 nan 0.000 0.513 133 V N 0.000 119.936 119.914 0.037 0.000 2.409 133 V HA 0.000 2.861 4.120 -2.098 0.000 0.244 133 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 133 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556