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 1swd_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN 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 2.060 3.960 -3.167 0.000 0.244 16 G C 0.000 174.707 174.900 -0.322 0.000 0.946 16 G CA 0.000 44.994 45.100 -0.176 0.000 0.502 17 I N 1.568 121.846 120.570 -0.486 0.000 2.480 17 I HA 0.037 2.307 4.170 -3.167 0.000 0.251 17 I C 1.253 177.366 176.117 -0.007 0.000 1.124 17 I CA 0.789 61.909 61.300 -0.300 0.000 1.444 17 I CB -0.185 37.481 38.000 -0.557 0.000 1.098 17 I HN -0.034 nan 8.210 nan 0.000 0.428 18 T N 1.890 116.355 114.554 -0.148 0.000 2.934 18 T HA 0.378 2.828 4.350 -3.167 0.000 0.306 18 T C 0.367 174.994 174.700 -0.122 0.000 1.042 18 T CA 0.891 62.918 62.100 -0.120 0.000 1.145 18 T CB 0.688 69.478 68.868 -0.130 0.000 0.982 18 T HN 0.686 nan 8.240 nan 0.000 0.544 19 G N 2.308 111.010 108.800 -0.163 0.000 2.315 19 G HA2 0.161 2.221 3.960 -3.167 0.000 0.296 19 G HA3 0.161 2.221 3.960 -3.167 0.000 0.296 19 G C -0.747 173.916 174.900 -0.394 0.000 1.289 19 G CA -0.852 44.074 45.100 -0.289 0.000 0.996 19 G HN 0.764 nan 8.290 nan 0.000 0.487 20 T N 0.334 114.547 114.554 -0.568 0.000 2.859 20 T HA 0.659 3.109 4.350 -3.167 0.000 0.281 20 T C -1.154 172.916 174.700 -1.049 0.000 1.005 20 T CA 0.191 61.883 62.100 -0.680 0.000 1.025 20 T CB 1.109 69.666 68.868 -0.518 0.000 0.977 20 T HN 0.513 nan 8.240 nan 0.000 0.458 21 W N 1.617 122.236 121.300 -1.135 0.000 2.936 21 W HA 0.611 3.370 4.660 -3.169 0.000 0.338 21 W C -1.411 174.642 176.519 -0.776 0.000 1.121 21 W CA -0.919 55.882 57.345 -0.906 0.000 1.209 21 W CB 1.171 30.030 29.460 -1.001 0.000 1.420 21 W HN 0.567 nan 8.180 nan 0.000 0.516 22 Y N 2.391 122.889 120.300 0.332 0.000 2.446 22 Y HA 0.370 3.018 4.550 -3.169 0.000 0.345 22 Y C 0.561 176.688 175.900 0.379 0.000 0.984 22 Y CA -1.272 57.018 58.100 0.316 0.000 1.058 22 Y CB 1.128 39.665 38.460 0.129 0.000 1.220 22 Y HN 0.438 nan 8.280 nan 0.000 0.455 23 N N 0.881 119.798 118.700 0.362 0.000 2.593 23 N HA 0.101 2.941 4.740 -3.167 0.000 0.304 23 N C 0.527 176.096 175.510 0.099 0.000 1.296 23 N CA -0.592 52.449 53.050 -0.015 0.000 0.950 23 N CB 0.372 38.608 38.487 -0.418 0.000 1.127 23 N HN 0.672 nan 8.380 nan 0.000 0.587 24 Q N -0.806 119.022 119.800 0.047 0.000 2.408 24 Q HA 0.166 2.605 4.340 -3.167 0.000 0.205 24 Q C 1.326 177.366 176.000 0.068 0.000 0.919 24 Q CA 0.578 56.420 55.803 0.066 0.000 0.932 24 Q CB -0.231 28.542 28.738 0.057 0.000 1.058 24 Q HN 0.635 nan 8.270 nan 0.000 0.517 25 L N 0.248 121.517 121.223 0.078 0.000 2.492 25 L HA 0.196 2.636 4.340 -3.167 0.000 0.223 25 L C 1.167 178.094 176.870 0.095 0.000 1.132 25 L CA 0.778 55.668 54.840 0.083 0.000 0.850 25 L CB -0.037 42.081 42.059 0.098 0.000 0.966 25 L HN 0.508 nan 8.230 nan 0.000 0.454 26 G N -1.172 107.697 108.800 0.116 0.000 2.179 26 G HA2 -0.230 1.829 3.960 -3.167 0.000 0.220 26 G HA3 -0.230 1.829 3.960 -3.167 0.000 0.220 26 G C 0.295 175.288 174.900 0.155 0.000 0.990 26 G CA 0.064 45.235 45.100 0.118 0.000 0.646 26 G HN 0.251 nan 8.290 nan 0.000 0.517 27 S N 0.450 116.262 115.700 0.186 0.000 2.601 27 S HA 0.680 3.249 4.470 -3.167 0.000 0.271 27 S C 0.165 174.852 174.600 0.146 0.000 1.305 27 S CA 0.402 58.703 58.200 0.167 0.000 1.022 27 S CB 1.668 65.035 63.200 0.279 0.000 0.940 27 S HN 0.408 nan 8.310 nan 0.000 0.525 28 T N 3.015 117.544 114.554 -0.041 0.000 2.886 28 T HA 0.610 3.059 4.350 -3.167 0.000 0.292 28 T C -1.053 173.497 174.700 -0.249 0.000 1.012 28 T CA -0.508 61.543 62.100 -0.080 0.000 0.982 28 T CB 0.503 69.367 68.868 -0.007 0.000 1.018 28 T HN 0.485 nan 8.240 nan 0.000 0.451 29 F N 2.181 121.860 119.950 -0.450 0.000 2.565 29 F HA 0.825 3.458 4.527 -3.157 0.000 0.313 29 F C -1.493 174.097 175.800 -0.349 0.000 1.091 29 F CA -1.447 56.265 58.000 -0.481 0.000 0.915 29 F CB 1.100 39.697 39.000 -0.672 0.000 1.208 29 F HN 0.341 nan 8.300 nan 0.000 0.453 30 I N 5.291 125.743 120.570 -0.197 0.000 2.355 30 I HA 0.540 2.809 4.170 -3.167 0.000 0.288 30 I C -1.040 174.995 176.117 -0.136 0.000 0.999 30 I CA -1.036 60.127 61.300 -0.229 0.000 1.163 30 I CB 1.517 39.418 38.000 -0.164 0.000 1.316 30 I HN 0.671 nan 8.210 nan 0.000 0.454 31 V N 5.723 125.533 119.914 -0.174 0.000 2.876 31 V HA 0.558 2.778 4.120 -3.167 0.000 0.312 31 V C -0.392 175.626 176.094 -0.127 0.000 1.085 31 V CA -0.056 62.169 62.300 -0.126 0.000 0.945 31 V CB 2.710 34.458 31.823 -0.124 0.000 1.017 31 V HN 0.765 nan 8.190 nan 0.000 0.428 32 T N 5.350 119.839 114.554 -0.108 0.000 2.770 32 T HA 0.652 3.101 4.350 -3.167 0.000 0.283 32 T C -0.152 174.482 174.700 -0.110 0.000 0.988 32 T CA 0.132 62.173 62.100 -0.099 0.000 0.957 32 T CB 1.274 70.104 68.868 -0.063 0.000 0.930 32 T HN 1.094 nan 8.240 nan 0.000 0.443 33 A N 3.283 126.000 122.820 -0.171 0.000 2.391 33 A HA 0.655 3.074 4.320 -3.167 0.000 0.316 33 A C 0.942 178.516 177.584 -0.017 0.000 1.381 33 A CA -0.626 51.254 52.037 -0.262 0.000 0.998 33 A CB -0.254 18.357 19.000 -0.647 0.000 1.147 33 A HN 0.916 nan 8.150 nan 0.000 0.545 34 G N 0.641 109.527 108.800 0.144 0.000 2.569 34 G HA2 0.442 2.502 3.960 -3.167 0.000 0.249 34 G HA3 0.442 2.502 3.960 -3.167 0.000 0.249 34 G C 1.030 176.060 174.900 0.216 0.000 1.216 34 G CA 0.081 45.269 45.100 0.145 0.000 0.845 34 G HN 1.238 nan 8.290 nan 0.000 0.568 35 A N 0.387 123.276 122.820 0.115 0.000 2.168 35 A HA 0.037 2.456 4.320 -3.167 0.000 0.215 35 A C 1.560 179.164 177.584 0.033 0.000 1.152 35 A CA 1.568 53.659 52.037 0.090 0.000 0.716 35 A CB -0.051 18.979 19.000 0.049 0.000 0.794 35 A HN 0.647 nan 8.150 nan 0.000 0.465 36 D N -2.079 118.335 120.400 0.023 0.000 2.427 36 D HA 0.286 3.025 4.640 -3.167 0.000 0.224 36 D C 1.004 177.252 176.300 -0.087 0.000 1.157 36 D CA 0.469 54.452 54.000 -0.027 0.000 0.828 36 D CB -0.580 40.217 40.800 -0.005 0.000 0.974 36 D HN 0.574 nan 8.370 nan 0.000 0.498 37 G N -0.004 108.674 108.800 -0.203 0.000 2.162 37 G HA2 -0.221 1.838 3.960 -3.167 0.000 0.260 37 G HA3 -0.221 1.838 3.960 -3.167 0.000 0.260 37 G C 0.555 175.414 174.900 -0.068 0.000 0.976 37 G CA 0.123 44.913 45.100 -0.517 0.000 0.655 37 G HN 0.842 nan 8.290 nan 0.000 0.533 38 A N -0.479 122.417 122.820 0.127 0.000 2.425 38 A HA 0.697 3.117 4.320 -3.167 0.000 0.249 38 A C -0.164 177.574 177.584 0.256 0.000 1.084 38 A CA 0.297 52.434 52.037 0.166 0.000 0.781 38 A CB 0.825 19.882 19.000 0.095 0.000 1.019 38 A HN 1.118 nan 8.150 nan 0.000 0.490 39 L N 2.578 123.898 121.223 0.162 0.000 2.404 39 L HA 0.614 3.054 4.340 -3.167 0.000 0.272 39 L C 0.110 176.990 176.870 0.017 0.000 0.980 39 L CA 0.439 55.325 54.840 0.077 0.000 0.836 39 L CB 1.957 44.084 42.059 0.114 0.000 1.238 39 L HN 0.939 nan 8.230 nan 0.000 0.408 40 T N 0.570 115.107 114.554 -0.028 0.000 2.900 40 T HA 1.009 3.459 4.350 -3.167 0.000 0.303 40 T C -0.238 174.425 174.700 -0.063 0.000 1.142 40 T CA -0.242 61.839 62.100 -0.032 0.000 1.007 40 T CB 2.238 71.099 68.868 -0.011 0.000 1.156 40 T HN 0.939 nan 8.240 nan 0.000 0.490 41 G N 0.596 109.362 108.800 -0.058 0.000 2.360 41 G HA2 0.523 2.583 3.960 -3.167 0.000 0.276 41 G HA3 0.523 2.583 3.960 -3.167 0.000 0.276 41 G C -1.338 173.544 174.900 -0.030 0.000 1.256 41 G CA -0.504 44.563 45.100 -0.054 0.000 0.890 41 G HN 0.918 nan 8.290 nan 0.000 0.486 42 T N -0.350 114.198 114.554 -0.011 0.000 2.907 42 T HA 0.617 3.067 4.350 -3.167 0.000 0.292 42 T C -1.784 172.974 174.700 0.098 0.000 1.043 42 T CA -0.212 61.914 62.100 0.044 0.000 1.003 42 T CB 2.053 70.942 68.868 0.036 0.000 1.084 42 T HN 0.582 nan 8.240 nan 0.000 0.483 43 Y N 1.267 121.595 120.300 0.046 0.000 2.350 43 Y HA 0.516 3.203 4.550 -3.106 0.000 0.338 43 Y C -0.390 175.675 175.900 0.276 0.000 0.961 43 Y CA -0.952 57.215 58.100 0.112 0.000 1.100 43 Y CB 1.399 39.864 38.460 0.009 0.000 1.179 43 Y HN 0.585 nan 8.280 nan 0.000 0.454 44 E N 3.696 123.978 120.200 0.138 0.000 2.121 44 E HA 0.266 2.716 4.350 -3.167 0.000 0.255 44 E C -0.373 176.374 176.600 0.245 0.000 0.906 44 E CA -0.412 56.121 56.400 0.222 0.000 0.745 44 E CB 0.644 30.396 29.700 0.086 0.000 1.155 44 E HN 0.707 nan 8.360 nan 0.000 0.424 50 A N 1.327 124.090 122.820 -0.096 0.000 2.070 50 A HA -0.100 2.320 4.320 -3.167 0.000 0.220 50 A C 1.704 179.184 177.584 -0.172 0.000 1.159 50 A CA 1.066 53.054 52.037 -0.082 0.000 0.656 50 A CB -0.143 18.824 19.000 -0.055 0.000 0.800 50 A HN 0.703 nan 8.150 nan 0.000 0.453 51 E N -0.196 119.755 120.200 -0.415 0.000 2.267 51 E HA -0.103 2.347 4.350 -3.167 0.000 0.197 51 E C 1.069 177.601 176.600 -0.113 0.000 0.998 51 E CA 1.166 57.164 56.400 -0.670 0.000 0.830 51 E CB -0.051 29.325 29.700 -0.539 0.000 0.751 51 E HN 0.506 nan 8.360 nan 0.000 0.491 52 S N -0.002 115.686 115.700 -0.021 0.000 2.568 52 S HA 0.087 2.657 4.470 -3.167 0.000 0.232 52 S C -0.101 174.583 174.600 0.140 0.000 0.975 52 S CA -0.300 57.988 58.200 0.146 0.000 0.949 52 S CB 0.205 63.532 63.200 0.212 0.000 0.829 52 S HN 0.165 nan 8.310 nan 0.000 0.479 53 R N 0.652 121.141 120.500 -0.018 0.000 2.368 53 R HA 0.594 3.034 4.340 -3.167 0.000 0.302 53 R C -1.391 174.803 176.300 -0.178 0.000 1.002 53 R CA -0.440 55.690 56.100 0.049 0.000 0.929 53 R CB 0.525 30.865 30.300 0.066 0.000 1.073 53 R HN 0.119 nan 8.270 nan 0.000 0.464 54 Y N 0.446 120.863 120.300 0.195 0.000 2.499 54 Y HA 0.295 3.047 4.550 -2.997 0.000 0.347 54 Y C 0.121 176.030 175.900 0.015 0.000 0.987 54 Y CA -1.331 56.819 58.100 0.084 0.000 1.044 54 Y CB 1.882 40.334 38.460 -0.013 0.000 1.245 54 Y HN 0.259 nan 8.280 nan 0.000 0.461 55 V N 4.683 124.667 119.914 0.116 0.000 2.572 55 V HA 0.114 2.334 4.120 -3.167 0.000 0.291 55 V C -0.245 175.856 176.094 0.012 0.000 1.039 55 V CA -0.186 62.139 62.300 0.042 0.000 1.055 55 V CB 0.351 32.183 31.823 0.015 0.000 0.969 55 V HN 0.552 nan 8.190 nan 0.000 0.482 56 L N 4.020 125.241 121.223 -0.004 0.000 2.334 56 L HA 0.961 3.400 4.340 -3.167 0.000 0.276 56 L C -0.336 176.527 176.870 -0.011 0.000 1.014 56 L CA 0.114 54.936 54.840 -0.029 0.000 0.815 56 L CB 2.158 44.136 42.059 -0.136 0.000 1.268 56 L HN 0.527 nan 8.230 nan 0.000 0.428 57 T N 1.615 116.197 114.554 0.048 0.000 2.993 57 T HA 0.867 3.316 4.350 -3.167 0.000 0.312 57 T C -0.471 174.314 174.700 0.141 0.000 1.115 57 T CA 0.125 62.263 62.100 0.063 0.000 1.027 57 T CB 1.210 70.103 68.868 0.042 0.000 1.116 57 T HN 1.302 nan 8.240 nan 0.000 0.464 58 G N 2.882 111.767 108.800 0.141 0.000 2.634 58 G HA2 0.736 2.796 3.960 -3.167 0.000 0.309 58 G HA3 0.736 2.796 3.960 -3.167 0.000 0.309 58 G C -1.951 173.050 174.900 0.168 0.000 1.299 58 G CA -0.817 44.401 45.100 0.196 0.000 0.798 58 G HN 0.700 nan 8.290 nan 0.000 0.490 59 R N -0.973 119.642 120.500 0.192 0.000 2.771 59 R HA 0.573 3.013 4.340 -3.167 0.000 0.274 59 R C -1.697 174.754 176.300 0.252 0.000 0.987 59 R CA -0.699 55.506 56.100 0.174 0.000 0.908 59 R CB 1.938 32.285 30.300 0.079 0.000 1.213 59 R HN 0.871 nan 8.270 nan 0.000 0.468 60 Y N -2.103 118.232 120.300 0.060 0.000 2.588 60 Y HA 0.369 3.018 4.550 -3.168 0.000 0.343 60 Y C -0.668 175.260 175.900 0.047 0.000 1.065 60 Y CA -1.587 56.550 58.100 0.062 0.000 1.038 60 Y CB 1.188 39.679 38.460 0.052 0.000 1.297 60 Y HN 0.468 nan 8.280 nan 0.000 0.467 61 D N 2.029 122.423 120.400 -0.010 0.000 2.357 61 D HA 0.037 2.776 4.640 -3.167 0.000 0.265 61 D C 0.987 177.177 176.300 -0.182 0.000 1.334 61 D CA 0.865 54.813 54.000 -0.087 0.000 0.984 61 D CB 0.508 41.342 40.800 0.058 0.000 1.077 61 D HN 0.700 nan 8.370 nan 0.000 0.514 62 S N 2.378 117.783 115.700 -0.492 0.000 2.547 62 S HA 0.000 2.570 4.470 -3.167 0.000 0.235 62 S C 0.965 175.541 174.600 -0.040 0.000 0.980 62 S CA 0.223 58.199 58.200 -0.374 0.000 0.941 62 S CB 0.162 63.120 63.200 -0.403 0.000 0.763 62 S HN 0.454 nan 8.310 nan 0.000 0.532 63 A N 2.420 125.227 122.820 -0.023 0.000 3.216 63 A HA 0.585 3.005 4.320 -3.167 0.000 0.321 63 A C -2.593 175.018 177.584 0.045 0.000 1.042 63 A CA -1.412 50.639 52.037 0.023 0.000 0.838 63 A CB 0.512 19.513 19.000 0.002 0.000 1.136 63 A HN 0.368 nan 8.150 nan 0.000 0.483 64 P HA 0.421 nan 4.420 nan 0.000 0.274 64 P C 0.354 177.698 177.300 0.074 0.000 1.237 64 P CA -0.013 63.143 63.100 0.093 0.000 0.793 64 P CB 0.963 32.748 31.700 0.142 0.000 0.977 65 A N 1.427 124.287 122.820 0.066 0.000 2.448 65 A HA 0.305 2.725 4.320 -3.167 0.000 0.239 65 A C 0.990 178.612 177.584 0.063 0.000 1.080 65 A CA 0.276 52.346 52.037 0.055 0.000 0.779 65 A CB -0.620 18.408 19.000 0.046 0.000 1.026 65 A HN 0.599 nan 8.150 nan 0.000 0.499 66 T N -0.662 113.924 114.554 0.053 0.000 3.174 66 T HA 0.137 2.587 4.350 -3.167 0.000 0.269 66 T C 0.222 174.948 174.700 0.043 0.000 1.017 66 T CA 0.419 62.551 62.100 0.053 0.000 0.899 66 T CB -0.127 68.769 68.868 0.047 0.000 1.077 66 T HN 0.763 nan 8.240 nan 0.000 0.552 67 D N 1.080 121.504 120.400 0.040 0.000 2.342 67 D HA 0.248 2.987 4.640 -3.167 0.000 0.221 67 D C 1.515 177.833 176.300 0.030 0.000 1.101 67 D CA 0.138 54.157 54.000 0.032 0.000 0.837 67 D CB -0.405 40.412 40.800 0.028 0.000 0.938 67 D HN 0.435 nan 8.370 nan 0.000 0.508 68 G N -0.477 108.343 108.800 0.034 0.000 2.179 68 G HA2 -0.228 1.832 3.960 -3.167 0.000 0.220 68 G HA3 -0.228 1.832 3.960 -3.167 0.000 0.220 68 G C 0.224 175.141 174.900 0.029 0.000 0.990 68 G CA 0.037 45.154 45.100 0.028 0.000 0.646 68 G HN 0.372 nan 8.290 nan 0.000 0.517 69 S N 0.512 116.235 115.700 0.039 0.000 2.584 69 S HA 0.608 3.177 4.470 -3.167 0.000 0.273 69 S C 1.072 175.706 174.600 0.056 0.000 1.311 69 S CA 0.213 58.440 58.200 0.045 0.000 1.034 69 S CB 1.376 64.607 63.200 0.052 0.000 0.939 69 S HN 1.161 nan 8.310 nan 0.000 0.513 70 G N 1.068 109.901 108.800 0.054 0.000 2.616 70 G HA2 0.407 2.467 3.960 -3.167 0.000 0.268 70 G HA3 0.407 2.467 3.960 -3.167 0.000 0.268 70 G C -0.642 174.338 174.900 0.134 0.000 1.213 70 G CA -0.500 44.646 45.100 0.076 0.000 0.926 70 G HN 0.583 nan 8.290 nan 0.000 0.523 71 T N 0.976 115.658 114.554 0.214 0.000 2.738 71 T HA 0.535 2.985 4.350 -3.167 0.000 0.298 71 T C 0.690 175.526 174.700 0.226 0.000 0.962 71 T CA -0.002 62.244 62.100 0.244 0.000 0.972 71 T CB 0.990 70.066 68.868 0.346 0.000 0.928 71 T HN 0.826 nan 8.240 nan 0.000 0.474 72 A N 4.603 127.525 122.820 0.170 0.000 2.531 72 A HA 0.610 3.030 4.320 -3.167 0.000 0.236 72 A C 0.236 177.938 177.584 0.197 0.000 1.062 72 A CA -0.256 51.872 52.037 0.151 0.000 0.760 72 A CB -0.149 18.913 19.000 0.102 0.000 0.995 72 A HN 0.982 nan 8.150 nan 0.000 0.501 73 L N -0.799 120.539 121.223 0.192 0.000 2.775 73 L HA 0.950 3.389 4.340 -3.167 0.000 0.263 73 L C -0.443 176.538 176.870 0.186 0.000 1.017 73 L CA -0.432 54.552 54.840 0.239 0.000 0.891 73 L CB 1.622 43.867 42.059 0.310 0.000 1.482 73 L HN 1.138 nan 8.230 nan 0.000 0.410 74 G N 0.346 109.276 108.800 0.217 0.000 2.733 74 G HA2 0.678 2.738 3.960 -3.167 0.000 0.297 74 G HA3 0.678 2.738 3.960 -3.167 0.000 0.297 74 G C -2.280 172.787 174.900 0.278 0.000 1.422 74 G CA -0.406 44.764 45.100 0.115 0.000 0.942 74 G HN 1.143 nan 8.290 nan 0.000 0.510 75 W N -0.094 121.250 121.300 0.072 0.000 3.047 75 W HA 0.839 3.582 4.660 -3.194 0.000 0.341 75 W C -0.881 175.710 176.519 0.121 0.000 1.225 75 W CA -1.314 56.045 57.345 0.024 0.000 1.150 75 W CB 1.191 30.574 29.460 -0.130 0.000 1.470 75 W HN 0.568 nan 8.180 nan 0.000 0.578 76 T N 1.596 116.312 114.554 0.271 0.000 2.893 76 T HA 0.625 3.074 4.350 -3.167 0.000 0.291 76 T C -1.387 173.393 174.700 0.135 0.000 1.028 76 T CA -0.636 61.553 62.100 0.147 0.000 0.995 76 T CB 1.841 70.728 68.868 0.032 0.000 1.051 76 T HN 0.421 nan 8.240 nan 0.000 0.470 77 V N 1.935 121.849 119.914 0.000 0.000 2.531 77 V HA 0.741 2.960 4.120 -3.167 0.000 0.301 77 V C -0.137 175.591 176.094 -0.610 0.000 1.034 77 V CA -1.031 61.044 62.300 -0.375 0.000 0.865 77 V CB 1.594 32.965 31.823 -0.753 0.000 0.995 77 V HN 1.099 nan 8.190 nan 0.000 0.424 78 A N 4.042 126.596 122.820 -0.443 0.000 2.252 78 A HA 0.553 2.973 4.320 -3.167 0.000 0.309 78 A C -0.556 176.813 177.584 -0.358 0.000 1.285 78 A CA -0.431 51.410 52.037 -0.327 0.000 0.900 78 A CB 0.098 19.031 19.000 -0.111 0.000 1.157 78 A HN 0.935 nan 8.150 nan 0.000 0.536 79 W N 2.873 124.075 121.300 -0.163 0.000 1.564 79 W HA 0.319 4.808 4.660 -0.285 0.000 0.448 79 W C 0.790 177.328 176.519 0.032 0.000 0.601 79 W CA 0.024 57.147 57.345 -0.369 0.000 2.326 79 W CB 0.064 29.248 29.460 -0.460 0.000 1.355 79 W HN 0.618 nan 8.180 nan 0.000 0.382 80 K N 2.495 123.106 120.400 0.352 0.000 2.378 80 K HA 0.342 2.761 4.320 -3.167 0.000 0.252 80 K C -0.252 176.507 176.600 0.266 0.000 0.931 80 K CA -0.538 55.917 56.287 0.280 0.000 0.794 80 K CB 1.006 33.565 32.500 0.099 0.000 1.181 80 K HN 0.176 nan 8.250 nan 0.000 0.425 81 N N 1.109 119.848 118.700 0.064 0.000 3.574 81 N HA 0.130 2.969 4.740 -3.167 0.000 0.340 81 N C -0.375 174.893 175.510 -0.403 0.000 1.650 81 N CA -0.756 52.168 53.050 -0.211 0.000 0.762 81 N CB -0.025 38.224 38.487 -0.397 0.000 2.206 81 N HN 0.582 nan 8.380 nan 0.000 0.621 82 N N -1.641 116.547 118.700 -0.853 0.000 2.515 82 N HA 0.062 2.901 4.740 -3.167 0.000 0.185 82 N C -0.000 175.003 175.510 -0.844 0.000 1.109 82 N CA 0.754 53.292 53.050 -0.855 0.000 0.903 82 N CB -0.087 37.919 38.487 -0.802 0.000 0.969 82 N HN 0.402 nan 8.380 nan 0.000 0.450 83 Y N -0.034 120.254 120.300 -0.020 0.000 2.576 83 Y HA 0.339 2.982 4.550 -3.179 0.000 0.282 83 Y C 0.829 176.741 175.900 0.020 0.000 1.139 83 Y CA -0.504 57.594 58.100 -0.003 0.000 1.265 83 Y CB 0.160 38.613 38.460 -0.011 0.000 1.376 83 Y HN -0.129 nan 8.280 nan 0.000 0.511 84 R N 0.903 121.507 120.500 0.175 0.000 2.912 84 R HA 0.548 2.987 4.340 -3.167 0.000 0.262 84 R C -1.509 174.858 176.300 0.111 0.000 1.057 84 R CA -0.924 55.260 56.100 0.139 0.000 0.981 84 R CB 1.435 31.845 30.300 0.184 0.000 1.201 84 R HN 0.039 nan 8.270 nan 0.000 0.484 85 N N -0.556 118.150 118.700 0.010 0.000 2.549 85 N HA 0.261 3.100 4.740 -3.167 0.000 0.290 85 N C -0.864 174.480 175.510 -0.277 0.000 1.122 85 N CA -0.235 52.744 53.050 -0.120 0.000 0.885 85 N CB 2.042 40.375 38.487 -0.258 0.000 1.455 85 N HN 0.729 nan 8.380 nan 0.000 0.521 86 A N 2.139 124.898 122.820 -0.102 0.000 2.251 86 A HA 0.133 2.552 4.320 -3.167 0.000 0.209 86 A C 0.096 177.676 177.584 -0.007 0.000 1.187 86 A CA 0.208 52.204 52.037 -0.068 0.000 0.823 86 A CB -0.549 18.426 19.000 -0.041 0.000 0.846 86 A HN 0.799 nan 8.150 nan 0.000 0.486 87 H N 0.232 119.346 119.070 0.073 0.000 2.692 87 H HA -0.151 2.508 4.556 -3.162 0.000 0.316 87 H C 0.188 175.541 175.328 0.042 0.000 1.176 87 H CA 0.892 56.967 56.048 0.046 0.000 1.142 87 H CB -2.059 27.717 29.762 0.023 0.000 1.475 87 H HN 0.860 nan 8.280 nan 0.000 0.423 88 S N -1.769 114.023 115.700 0.154 0.000 2.615 88 S HA 0.909 3.478 4.470 -3.167 0.000 0.269 88 S C -0.845 173.857 174.600 0.171 0.000 1.161 88 S CA -0.436 57.849 58.200 0.142 0.000 0.817 88 S CB 3.054 66.320 63.200 0.110 0.000 1.131 88 S HN 0.939 nan 8.310 nan 0.000 0.467 89 A N 0.653 123.537 122.820 0.108 0.000 2.488 89 A HA 0.821 3.241 4.320 -3.167 0.000 0.298 89 A C -0.629 176.925 177.584 -0.051 0.000 1.044 89 A CA -0.659 51.357 52.037 -0.035 0.000 0.693 89 A CB 1.757 20.716 19.000 -0.068 0.000 1.272 89 A HN 0.830 nan 8.150 nan 0.000 0.402 90 T N 2.049 116.489 114.554 -0.189 0.000 2.829 90 T HA 0.709 3.158 4.350 -3.167 0.000 0.280 90 T C -0.068 174.340 174.700 -0.487 0.000 0.999 90 T CA -0.076 61.781 62.100 -0.405 0.000 0.983 90 T CB 1.362 69.826 68.868 -0.673 0.000 0.968 90 T HN 0.992 nan 8.240 nan 0.000 0.446 91 T N 0.574 114.841 114.554 -0.477 0.000 2.823 91 T HA 0.642 3.091 4.350 -3.167 0.000 0.279 91 T C -0.832 173.576 174.700 -0.486 0.000 0.998 91 T CA -0.892 61.014 62.100 -0.323 0.000 0.994 91 T CB 1.129 69.898 68.868 -0.165 0.000 0.960 91 T HN 0.537 nan 8.240 nan 0.000 0.448 92 W N 1.541 122.474 121.300 -0.611 0.000 2.573 92 W HA 0.590 3.299 4.660 -3.251 0.000 0.326 92 W C 0.078 176.255 176.519 -0.570 0.000 1.049 92 W CA -0.985 55.949 57.345 -0.686 0.000 1.220 92 W CB 2.186 30.810 29.460 -1.393 0.000 1.373 92 W HN 0.772 nan 8.180 nan 0.000 0.507 93 S N 1.979 117.618 115.700 -0.101 0.000 2.594 93 S HA 0.869 3.439 4.470 -3.167 0.000 0.296 93 S C -0.363 174.248 174.600 0.018 0.000 1.124 93 S CA 0.042 58.214 58.200 -0.047 0.000 1.011 93 S CB 1.481 64.661 63.200 -0.034 0.000 1.016 93 S HN 0.802 nan 8.310 nan 0.000 0.485 94 G N 2.783 111.618 108.800 0.058 0.000 2.510 94 G HA2 0.604 2.664 3.960 -3.167 0.000 0.277 94 G HA3 0.604 2.664 3.960 -3.167 0.000 0.277 94 G C -2.100 172.881 174.900 0.135 0.000 1.223 94 G CA -0.560 44.605 45.100 0.108 0.000 0.887 94 G HN 1.022 nan 8.290 nan 0.000 0.485 95 Q N -1.327 118.568 119.800 0.159 0.000 2.426 95 Q HA 0.542 2.981 4.340 -3.167 0.000 0.278 95 Q C -1.868 174.242 176.000 0.183 0.000 1.007 95 Q CA -1.032 54.872 55.803 0.169 0.000 0.850 95 Q CB 2.378 31.191 28.738 0.125 0.000 1.427 95 Q HN 0.785 nan 8.270 nan 0.000 0.391 96 Y N 1.625 121.972 120.300 0.079 0.000 2.335 96 Y HA 0.511 3.159 4.550 -3.170 0.000 0.331 96 Y C -1.215 174.743 175.900 0.096 0.000 1.094 96 Y CA -0.317 57.815 58.100 0.054 0.000 1.253 96 Y CB 1.161 39.635 38.460 0.024 0.000 1.203 96 Y HN 0.497 nan 8.280 nan 0.000 0.508 97 V N 7.648 127.200 119.914 -0.602 0.000 2.376 97 V HA 0.464 2.684 4.120 -3.167 0.000 0.287 97 V C 0.697 176.367 176.094 -0.708 0.000 1.015 97 V CA -0.472 61.537 62.300 -0.484 0.000 0.834 97 V CB 0.711 32.438 31.823 -0.160 0.000 1.001 97 V HN 1.095 nan 8.190 nan 0.000 0.428 98 G N 2.702 111.118 108.800 -0.640 0.000 2.611 98 G HA2 0.639 2.698 3.960 -3.167 0.000 0.273 98 G HA3 0.639 2.698 3.960 -3.167 0.000 0.273 98 G C 0.334 175.191 174.900 -0.072 0.000 1.305 98 G CA 0.366 45.310 45.100 -0.260 0.000 1.010 98 G HN 1.645 nan 8.290 nan 0.000 0.509 99 G N -2.943 105.869 108.800 0.020 0.000 2.497 99 G HA2 0.404 2.463 3.960 -3.167 0.000 0.686 99 G HA3 0.404 2.463 3.960 -3.167 0.000 0.686 99 G C 0.779 175.701 174.900 0.037 0.000 1.288 99 G CA 0.356 45.471 45.100 0.025 0.000 0.899 99 G HN 1.691 nan 8.290 nan 0.000 0.608 100 A N -0.778 122.060 122.820 0.029 0.000 2.070 100 A HA 0.266 2.685 4.320 -3.167 0.000 0.220 100 A C 1.231 178.833 177.584 0.029 0.000 1.159 100 A CA 2.394 54.446 52.037 0.026 0.000 0.656 100 A CB -0.060 18.951 19.000 0.018 0.000 0.800 100 A HN 0.652 nan 8.150 nan 0.000 0.453 101 E N 0.424 120.644 120.200 0.034 0.000 2.267 101 E HA 0.580 3.030 4.350 -3.167 0.000 0.241 101 E C -0.571 176.070 176.600 0.068 0.000 0.950 101 E CA -0.272 56.157 56.400 0.049 0.000 0.776 101 E CB 0.344 30.071 29.700 0.045 0.000 1.207 101 E HN 0.378 nan 8.360 nan 0.000 0.436 102 A N 4.228 127.109 122.820 0.101 0.000 2.354 102 A HA 0.749 3.169 4.320 -3.167 0.000 0.269 102 A C 0.129 177.920 177.584 0.345 0.000 1.109 102 A CA -0.424 51.715 52.037 0.171 0.000 0.800 102 A CB 0.524 19.691 19.000 0.279 0.000 1.045 102 A HN 0.586 nan 8.150 nan 0.000 0.489 103 R N 0.892 121.589 120.500 0.329 0.000 2.710 103 R HA 0.683 3.123 4.340 -3.167 0.000 0.270 103 R C -1.865 174.564 176.300 0.215 0.000 1.021 103 R CA -0.820 55.533 56.100 0.421 0.000 0.889 103 R CB 1.216 31.683 30.300 0.278 0.000 1.243 103 R HN 0.435 nan 8.270 nan 0.000 0.464 104 I N 2.081 122.760 120.570 0.182 0.000 2.354 104 I HA 0.260 2.530 4.170 -3.167 0.000 0.286 104 I C -0.676 175.635 176.117 0.323 0.000 1.007 104 I CA -0.924 60.470 61.300 0.157 0.000 1.167 104 I CB 1.524 39.523 38.000 -0.002 0.000 1.320 104 I HN 0.402 nan 8.210 nan 0.000 0.458 105 N N 5.023 123.865 118.700 0.237 0.000 2.455 105 N HA 0.439 3.278 4.740 -3.167 0.000 0.280 105 N C -0.281 175.377 175.510 0.246 0.000 1.055 105 N CA -0.186 53.003 53.050 0.232 0.000 0.961 105 N CB 1.920 40.493 38.487 0.143 0.000 1.121 105 N HN 0.642 nan 8.380 nan 0.000 0.476 106 T N -0.994 113.740 114.554 0.300 0.000 2.900 106 T HA 0.387 2.837 4.350 -3.167 0.000 0.303 106 T C -0.963 173.883 174.700 0.245 0.000 1.142 106 T CA -0.943 61.335 62.100 0.296 0.000 1.007 106 T CB 2.174 71.332 68.868 0.484 0.000 1.156 106 T HN 0.174 nan 8.240 nan 0.000 0.490 107 Q N 1.904 121.772 119.800 0.113 0.000 2.337 107 Q HA 0.447 2.887 4.340 -3.167 0.000 0.266 107 Q C -0.868 175.074 176.000 -0.097 0.000 1.023 107 Q CA -0.690 55.074 55.803 -0.065 0.000 0.829 107 Q CB 2.345 31.022 28.738 -0.101 0.000 1.306 107 Q HN 0.870 nan 8.270 nan 0.000 0.449 108 W N 2.199 123.393 121.300 -0.178 0.000 2.929 108 W HA 0.742 3.603 4.660 -2.998 0.000 0.345 108 W C -1.601 174.724 176.519 -0.322 0.000 1.151 108 W CA -1.063 56.027 57.345 -0.426 0.000 1.111 108 W CB 0.877 29.792 29.460 -0.908 0.000 1.449 108 W HN 0.363 nan 8.180 nan 0.000 0.572 109 L N 3.097 124.358 121.223 0.062 0.000 2.404 109 L HA 0.314 2.754 4.340 -3.167 0.000 0.272 109 L C -0.970 175.932 176.870 0.053 0.000 0.980 109 L CA -0.959 53.911 54.840 0.049 0.000 0.836 109 L CB 1.861 43.888 42.059 -0.052 0.000 1.238 109 L HN 0.213 nan 8.230 nan 0.000 0.408 110 L N 3.336 124.653 121.223 0.156 0.000 2.262 110 L HA 0.559 2.999 4.340 -3.167 0.000 0.288 110 L C -0.291 176.585 176.870 0.010 0.000 1.035 110 L CA 0.384 55.239 54.840 0.026 0.000 0.820 110 L CB 1.365 43.419 42.059 -0.008 0.000 1.204 110 L HN 0.449 nan 8.230 nan 0.000 0.424 111 T N 3.703 118.250 114.554 -0.012 0.000 2.797 111 T HA 0.509 2.959 4.350 -3.167 0.000 0.279 111 T C -0.191 174.508 174.700 -0.001 0.000 0.991 111 T CA -0.280 61.811 62.100 -0.015 0.000 0.979 111 T CB 1.088 69.944 68.868 -0.020 0.000 0.943 111 T HN 0.662 nan 8.240 nan 0.000 0.444 112 S N 1.518 117.209 115.700 -0.014 0.000 2.565 112 S HA 0.615 3.184 4.470 -3.167 0.000 0.290 112 S C 0.689 175.286 174.600 -0.005 0.000 1.150 112 S CA -0.784 57.415 58.200 -0.002 0.000 1.058 112 S CB 1.270 64.451 63.200 -0.031 0.000 1.032 112 S HN 0.888 nan 8.310 nan 0.000 0.510 113 G N 2.421 111.232 108.800 0.020 0.000 2.335 113 G HA2 0.429 2.489 3.960 -3.167 0.000 0.268 113 G HA3 0.429 2.489 3.960 -3.167 0.000 0.268 113 G C 0.098 174.977 174.900 -0.035 0.000 1.228 113 G CA -0.169 44.927 45.100 -0.007 0.000 0.968 113 G HN 0.679 nan 8.290 nan 0.000 0.459 114 T N -0.671 113.856 114.554 -0.044 0.000 2.887 114 T HA 0.753 3.203 4.350 -3.167 0.000 0.292 114 T C 0.453 175.130 174.700 -0.037 0.000 1.087 114 T CA -0.400 61.669 62.100 -0.051 0.000 1.009 114 T CB 1.674 70.499 68.868 -0.072 0.000 1.203 114 T HN 0.628 nan 8.240 nan 0.000 0.518 115 T N -0.509 114.027 114.554 -0.029 0.000 2.788 115 T HA 0.361 2.810 4.350 -3.167 0.000 0.280 115 T C 1.121 175.825 174.700 0.006 0.000 0.984 115 T CA -0.796 61.297 62.100 -0.011 0.000 0.972 115 T CB 0.602 69.467 68.868 -0.005 0.000 1.039 115 T HN 0.670 nan 8.240 nan 0.000 0.530 116 E N 0.475 120.687 120.200 0.020 0.000 2.150 116 E HA -0.085 2.365 4.350 -3.167 0.000 0.193 116 E C 2.203 178.848 176.600 0.075 0.000 0.985 116 E CA 1.161 57.583 56.400 0.038 0.000 0.814 116 E CB -0.397 29.322 29.700 0.031 0.000 0.752 116 E HN 0.799 nan 8.360 nan 0.000 0.466 117 A N 1.066 123.933 122.820 0.079 0.000 2.206 117 A HA -0.030 2.390 4.320 -3.167 0.000 0.211 117 A C 1.417 179.126 177.584 0.209 0.000 1.158 117 A CA 0.595 52.711 52.037 0.132 0.000 0.761 117 A CB -0.003 19.054 19.000 0.094 0.000 0.801 117 A HN 0.032 nan 8.150 nan 0.000 0.473 118 N N -1.131 117.628 118.700 0.098 0.000 2.171 118 N HA 0.250 3.089 4.740 -3.167 0.000 0.212 118 N C 1.340 176.757 175.510 -0.156 0.000 1.184 118 N CA 0.707 53.735 53.050 -0.036 0.000 0.888 118 N CB 0.261 38.706 38.487 -0.069 0.000 1.038 118 N HN 0.302 nan 8.380 nan 0.000 0.517 119 A N 0.789 123.607 122.820 -0.003 0.000 2.070 119 A HA -0.106 2.314 4.320 -3.167 0.000 0.220 119 A C 1.704 179.296 177.584 0.014 0.000 1.159 119 A CA 0.803 52.837 52.037 -0.004 0.000 0.656 119 A CB -0.839 18.188 19.000 0.044 0.000 0.800 119 A HN 0.632 nan 8.150 nan 0.000 0.453 120 W N 0.816 122.113 121.300 -0.007 0.000 2.595 120 W HA 0.010 2.776 4.660 -3.155 0.000 0.257 120 W C 0.938 177.452 176.519 -0.007 0.000 1.267 120 W CA 1.098 58.438 57.345 -0.008 0.000 1.300 120 W CB -0.348 29.107 29.460 -0.008 0.000 1.120 120 W HN 0.493 nan 8.180 nan 0.000 0.618 121 K N 1.275 121.165 120.400 -0.850 0.000 2.478 121 K HA 0.185 2.605 4.320 -3.167 0.000 0.205 121 K C 1.440 177.779 176.600 -0.435 0.000 1.033 121 K CA 0.668 56.394 56.287 -0.934 0.000 1.091 121 K CB -0.126 31.491 32.500 -1.471 0.000 0.844 121 K HN -0.070 nan 8.250 nan 0.000 0.507 122 S N -0.321 115.219 115.700 -0.267 0.000 2.453 122 S HA -0.012 2.558 4.470 -3.167 0.000 0.231 122 S C 0.415 174.954 174.600 -0.101 0.000 1.005 122 S CA 0.310 58.421 58.200 -0.149 0.000 0.949 122 S CB -0.131 63.017 63.200 -0.088 0.000 0.774 122 S HN 0.204 nan 8.310 nan 0.000 0.510 123 T N 2.290 116.789 114.554 -0.091 0.000 2.906 123 T HA 0.545 2.994 4.350 -3.167 0.000 0.302 123 T C -0.792 173.891 174.700 -0.029 0.000 1.002 123 T CA -0.582 61.491 62.100 -0.044 0.000 0.988 123 T CB 1.232 70.081 68.868 -0.032 0.000 0.972 123 T HN 0.207 nan 8.240 nan 0.000 0.447 124 L N 2.989 124.223 121.223 0.018 0.000 2.357 124 L HA 0.782 3.221 4.340 -3.167 0.000 0.273 124 L C 0.043 176.932 176.870 0.032 0.000 1.080 124 L CA -0.972 53.902 54.840 0.056 0.000 0.803 124 L CB 1.437 43.594 42.059 0.164 0.000 1.174 124 L HN 0.304 nan 8.230 nan 0.000 0.443 125 V N 1.699 121.512 119.914 -0.169 0.000 2.769 125 V HA 0.992 3.212 4.120 -3.167 0.000 0.312 125 V C -0.055 175.488 176.094 -0.919 0.000 1.061 125 V CA 0.151 62.175 62.300 -0.459 0.000 0.931 125 V CB 1.782 33.432 31.823 -0.287 0.000 1.010 125 V HN 0.884 nan 8.190 nan 0.000 0.433 126 G N 3.792 111.599 108.800 -1.655 0.000 2.554 126 G HA2 0.665 2.724 3.960 -3.167 0.000 0.306 126 G HA3 0.665 2.724 3.960 -3.167 0.000 0.306 126 G C -1.617 172.457 174.900 -1.375 0.000 1.320 126 G CA -0.145 43.956 45.100 -1.665 0.000 0.800 126 G HN 1.534 nan 8.290 nan 0.000 0.481 127 H N -1.611 117.030 119.070 -0.715 0.000 2.961 127 H HA 0.803 3.464 4.556 -3.158 0.000 0.371 127 H C -1.900 173.587 175.328 0.266 0.000 1.190 127 H CA -1.021 54.896 56.048 -0.218 0.000 1.138 127 H CB 2.553 32.249 29.762 -0.109 0.000 1.816 127 H HN 0.354 nan 8.280 nan 0.000 0.551 128 D N 1.145 121.820 120.400 0.459 0.000 2.732 128 D HA 0.380 3.120 4.640 -3.167 0.000 0.229 128 D C -0.687 175.760 176.300 0.245 0.000 1.152 128 D CA -0.572 53.618 54.000 0.316 0.000 0.854 128 D CB 2.320 43.299 40.800 0.298 0.000 1.590 128 D HN 0.643 nan 8.370 nan 0.000 0.468 129 T N 1.069 115.669 114.554 0.077 0.000 2.823 129 T HA 0.597 3.046 4.350 -3.167 0.000 0.279 129 T C -0.599 174.099 174.700 -0.002 0.000 0.998 129 T CA -0.414 61.766 62.100 0.135 0.000 0.994 129 T CB 0.498 69.464 68.868 0.164 0.000 0.960 129 T HN 0.087 nan 8.240 nan 0.000 0.448 130 F N 1.022 121.181 119.950 0.349 0.000 2.532 130 F HA 0.632 3.244 4.527 -3.192 0.000 0.321 130 F C 0.755 176.890 175.800 0.560 0.000 1.089 130 F CA -0.634 57.627 58.000 0.435 0.000 0.926 130 F CB 2.457 41.722 39.000 0.441 0.000 1.168 130 F HN 0.393 nan 8.300 nan 0.000 0.459 131 T N 1.785 116.808 114.554 0.782 0.000 2.906 131 T HA 0.271 2.720 4.350 -3.167 0.000 0.295 131 T C 0.664 175.559 174.700 0.325 0.000 1.061 131 T CA -0.805 61.619 62.100 0.540 0.000 1.000 131 T CB 2.304 71.370 68.868 0.330 0.000 1.103 131 T HN 0.537 nan 8.240 nan 0.000 0.486 132 K N 0.667 121.053 120.400 -0.024 0.000 2.243 132 K HA 0.271 2.691 4.320 -3.167 0.000 0.201 132 K C 0.361 176.969 176.600 0.012 0.000 1.051 132 K CA 0.275 56.359 56.287 -0.339 0.000 0.970 132 K CB 0.078 32.295 32.500 -0.471 0.000 0.755 132 K HN 0.472 nan 8.250 nan 0.000 0.465 133 V N 0.000 119.949 119.914 0.058 0.000 2.409 133 V HA 0.000 2.220 4.120 -3.167 0.000 0.244 133 V CA 0.000 62.307 62.300 0.011 0.000 1.235 133 V CB 0.000 31.765 31.823 -0.098 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556