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 1swb_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 2.253 3.960 -2.844 0.000 0.244 16 G C 0.000 174.761 174.900 -0.231 0.000 0.946 16 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 17 I N 1.887 122.218 120.570 -0.399 0.000 2.494 17 I HA 0.081 2.544 4.170 -2.844 0.000 0.250 17 I C 1.162 177.280 176.117 0.002 0.000 1.112 17 I CA 0.775 61.897 61.300 -0.296 0.000 1.438 17 I CB -0.130 37.526 38.000 -0.575 0.000 1.111 17 I HN -0.048 nan 8.210 nan 0.000 0.431 18 T N 2.118 116.602 114.554 -0.117 0.000 2.866 18 T HA 0.349 2.993 4.350 -2.844 0.000 0.293 18 T C 0.302 174.950 174.700 -0.086 0.000 1.005 18 T CA 0.989 63.035 62.100 -0.091 0.000 1.162 18 T CB 0.242 69.047 68.868 -0.105 0.000 0.968 18 T HN 0.691 nan 8.240 nan 0.000 0.530 19 G N 2.721 111.455 108.800 -0.111 0.000 2.340 19 G HA2 0.255 2.509 3.960 -2.844 0.000 0.282 19 G HA3 0.255 2.509 3.960 -2.844 0.000 0.282 19 G C -0.899 173.798 174.900 -0.338 0.000 1.312 19 G CA -0.927 44.027 45.100 -0.244 0.000 0.942 19 G HN 0.684 nan 8.290 nan 0.000 0.495 20 T N 0.485 114.734 114.554 -0.508 0.000 2.795 20 T HA 0.626 3.269 4.350 -2.844 0.000 0.282 20 T C -1.149 173.000 174.700 -0.919 0.000 0.980 20 T CA 0.220 61.958 62.100 -0.603 0.000 1.012 20 T CB 1.023 69.604 68.868 -0.477 0.000 0.936 20 T HN 0.469 nan 8.240 nan 0.000 0.457 21 W N 1.762 122.446 121.300 -1.025 0.000 2.936 21 W HA 0.619 3.571 4.660 -2.846 0.000 0.338 21 W C -1.234 174.824 176.519 -0.770 0.000 1.121 21 W CA -0.912 55.913 57.345 -0.866 0.000 1.209 21 W CB 1.305 30.095 29.460 -1.117 0.000 1.420 21 W HN 0.580 nan 8.180 nan 0.000 0.516 22 Y N 2.397 122.846 120.300 0.247 0.000 2.485 22 Y HA 0.364 3.207 4.550 -2.845 0.000 0.345 22 Y C 0.521 176.600 175.900 0.298 0.000 0.998 22 Y CA -1.180 57.055 58.100 0.225 0.000 1.059 22 Y CB 1.320 39.831 38.460 0.085 0.000 1.234 22 Y HN 0.434 nan 8.280 nan 0.000 0.461 23 N N 0.560 119.440 118.700 0.300 0.000 2.671 23 N HA 0.109 3.142 4.740 -2.844 0.000 0.303 23 N C 0.222 175.783 175.510 0.084 0.000 1.277 23 N CA -0.768 52.283 53.050 0.002 0.000 0.933 23 N CB 0.460 38.769 38.487 -0.296 0.000 1.190 23 N HN 0.633 nan 8.380 nan 0.000 0.600 24 Q N -0.328 119.494 119.800 0.036 0.000 2.322 24 Q HA 0.155 2.789 4.340 -2.844 0.000 0.203 24 Q C -0.138 175.895 176.000 0.055 0.000 0.923 24 Q CA 0.584 56.418 55.803 0.052 0.000 0.949 24 Q CB -0.533 28.233 28.738 0.047 0.000 1.039 24 Q HN 0.679 nan 8.270 nan 0.000 0.496 25 L N -0.361 120.904 121.223 0.069 0.000 3.202 25 L HA 0.486 3.119 4.340 -2.844 0.000 0.278 25 L C 0.726 177.647 176.870 0.086 0.000 1.268 25 L CA 0.119 55.001 54.840 0.069 0.000 1.034 25 L CB 0.840 42.938 42.059 0.064 0.000 1.407 25 L HN 0.248 nan 8.230 nan 0.000 0.581 26 G N -0.590 108.271 108.800 0.101 0.000 2.132 26 G HA2 -0.245 2.008 3.960 -2.844 0.000 0.228 26 G HA3 -0.245 2.008 3.960 -2.844 0.000 0.228 26 G C 0.146 175.128 174.900 0.136 0.000 1.000 26 G CA 0.191 45.356 45.100 0.108 0.000 0.693 26 G HN 0.285 nan 8.290 nan 0.000 0.515 27 S N -0.183 115.618 115.700 0.167 0.000 2.509 27 S HA 0.814 3.578 4.470 -2.844 0.000 0.297 27 S C 0.167 174.826 174.600 0.099 0.000 1.118 27 S CA -0.036 58.257 58.200 0.155 0.000 1.074 27 S CB 1.870 65.237 63.200 0.277 0.000 1.038 27 S HN 0.412 nan 8.310 nan 0.000 0.498 28 T N 3.432 117.936 114.554 -0.083 0.000 2.876 28 T HA 0.703 3.346 4.350 -2.844 0.000 0.289 28 T C -1.124 173.373 174.700 -0.338 0.000 1.014 28 T CA -0.494 61.488 62.100 -0.196 0.000 0.986 28 T CB 0.697 69.481 68.868 -0.141 0.000 1.021 28 T HN 0.507 nan 8.240 nan 0.000 0.458 29 F N 1.038 120.711 119.950 -0.462 0.000 2.601 29 F HA 0.879 3.702 4.527 -2.841 0.000 0.309 29 F C -2.059 173.546 175.800 -0.324 0.000 1.089 29 F CA -1.596 56.132 58.000 -0.453 0.000 0.940 29 F CB 0.810 39.460 39.000 -0.583 0.000 1.273 29 F HN 0.302 nan 8.300 nan 0.000 0.450 30 I N 4.065 124.582 120.570 -0.088 0.000 2.389 30 I HA 0.654 3.117 4.170 -2.844 0.000 0.288 30 I C -0.895 175.204 176.117 -0.031 0.000 0.999 30 I CA -0.940 60.283 61.300 -0.128 0.000 1.129 30 I CB 1.694 39.622 38.000 -0.121 0.000 1.288 30 I HN 0.692 nan 8.210 nan 0.000 0.444 31 V N 5.103 124.988 119.914 -0.049 0.000 2.789 31 V HA 0.633 3.046 4.120 -2.844 0.000 0.311 31 V C -0.608 175.432 176.094 -0.090 0.000 1.073 31 V CA -0.068 62.193 62.300 -0.066 0.000 0.921 31 V CB 2.605 34.382 31.823 -0.076 0.000 1.009 31 V HN 0.789 nan 8.190 nan 0.000 0.426 32 T N 5.576 120.070 114.554 -0.099 0.000 2.779 32 T HA 0.687 3.331 4.350 -2.844 0.000 0.280 32 T C -0.256 174.375 174.700 -0.115 0.000 0.987 32 T CA 0.017 62.061 62.100 -0.093 0.000 0.966 32 T CB 1.331 70.162 68.868 -0.062 0.000 0.933 32 T HN 1.042 nan 8.240 nan 0.000 0.442 33 A N 3.043 125.771 122.820 -0.153 0.000 2.253 33 A HA 0.719 3.333 4.320 -2.844 0.000 0.316 33 A C 0.785 178.361 177.584 -0.013 0.000 1.327 33 A CA -0.643 51.269 52.037 -0.208 0.000 0.917 33 A CB 0.137 18.831 19.000 -0.511 0.000 1.162 33 A HN 0.914 nan 8.150 nan 0.000 0.535 34 G N 0.527 109.390 108.800 0.105 0.000 2.539 34 G HA2 0.469 2.722 3.960 -2.844 0.000 0.258 34 G HA3 0.469 2.722 3.960 -2.844 0.000 0.258 34 G C 1.026 176.024 174.900 0.164 0.000 1.202 34 G CA 0.102 45.270 45.100 0.113 0.000 0.851 34 G HN 1.244 nan 8.290 nan 0.000 0.556 35 A N 0.465 123.338 122.820 0.089 0.000 2.067 35 A HA -0.021 2.593 4.320 -2.844 0.000 0.219 35 A C 1.791 179.395 177.584 0.032 0.000 1.158 35 A CA 1.855 53.934 52.037 0.070 0.000 0.661 35 A CB -0.148 18.875 19.000 0.038 0.000 0.801 35 A HN 0.642 nan 8.150 nan 0.000 0.452 36 D N -2.087 118.330 120.400 0.029 0.000 2.340 36 D HA 0.250 3.184 4.640 -2.844 0.000 0.220 36 D C 1.129 177.400 176.300 -0.049 0.000 1.039 36 D CA 0.834 54.829 54.000 -0.009 0.000 0.866 36 D CB -0.519 40.284 40.800 0.005 0.000 0.913 36 D HN 0.722 nan 8.370 nan 0.000 0.523 37 G N -0.291 108.470 108.800 -0.065 0.000 2.157 37 G HA2 -0.134 2.119 3.960 -2.844 0.000 0.239 37 G HA3 -0.134 2.119 3.960 -2.844 0.000 0.239 37 G C 0.427 175.390 174.900 0.105 0.000 0.982 37 G CA 0.043 44.990 45.100 -0.256 0.000 0.650 37 G HN 0.795 nan 8.290 nan 0.000 0.527 38 A N -0.017 122.911 122.820 0.180 0.000 2.363 38 A HA 0.750 3.363 4.320 -2.844 0.000 0.270 38 A C -0.191 177.496 177.584 0.171 0.000 1.121 38 A CA -0.005 52.123 52.037 0.152 0.000 0.800 38 A CB 0.802 19.850 19.000 0.079 0.000 1.052 38 A HN 0.852 nan 8.150 nan 0.000 0.493 39 L N 2.626 123.911 121.223 0.104 0.000 2.305 39 L HA 0.649 3.283 4.340 -2.844 0.000 0.284 39 L C 0.489 177.338 176.870 -0.036 0.000 1.013 39 L CA 0.415 55.254 54.840 -0.003 0.000 0.819 39 L CB 1.609 43.664 42.059 -0.008 0.000 1.227 39 L HN 0.911 nan 8.230 nan 0.000 0.417 40 T N 0.232 114.746 114.554 -0.067 0.000 2.916 40 T HA 0.982 3.625 4.350 -2.844 0.000 0.305 40 T C -0.276 174.374 174.700 -0.083 0.000 1.119 40 T CA -0.190 61.873 62.100 -0.062 0.000 1.008 40 T CB 2.218 71.068 68.868 -0.030 0.000 1.129 40 T HN 0.889 nan 8.240 nan 0.000 0.480 41 G N 0.731 109.484 108.800 -0.079 0.000 2.356 41 G HA2 0.555 2.808 3.960 -2.844 0.000 0.281 41 G HA3 0.555 2.808 3.960 -2.844 0.000 0.281 41 G C -1.403 173.476 174.900 -0.034 0.000 1.246 41 G CA -0.569 44.493 45.100 -0.063 0.000 0.889 41 G HN 0.913 nan 8.290 nan 0.000 0.486 42 T N -0.093 114.458 114.554 -0.006 0.000 2.876 42 T HA 0.581 3.224 4.350 -2.844 0.000 0.289 42 T C -1.838 172.930 174.700 0.114 0.000 1.014 42 T CA -0.176 61.955 62.100 0.052 0.000 0.986 42 T CB 1.914 70.804 68.868 0.036 0.000 1.021 42 T HN 0.529 nan 8.240 nan 0.000 0.458 43 Y N 1.763 122.100 120.300 0.061 0.000 2.328 43 Y HA 0.521 3.394 4.550 -2.796 0.000 0.336 43 Y C -0.343 175.718 175.900 0.268 0.000 0.960 43 Y CA -1.010 57.173 58.100 0.138 0.000 1.134 43 Y CB 1.211 39.703 38.460 0.054 0.000 1.166 43 Y HN 0.538 nan 8.280 nan 0.000 0.464 44 E N 3.415 123.707 120.200 0.153 0.000 2.063 44 E HA 0.269 2.913 4.350 -2.844 0.000 0.265 44 E C -0.391 176.360 176.600 0.251 0.000 0.919 44 E CA -0.361 56.161 56.400 0.204 0.000 0.756 44 E CB 0.705 30.442 29.700 0.062 0.000 1.120 44 E HN 0.672 nan 8.360 nan 0.000 0.414 50 A N 1.355 124.094 122.820 -0.134 0.000 2.032 50 A HA -0.207 2.407 4.320 -2.844 0.000 0.221 50 A C 1.629 179.042 177.584 -0.284 0.000 1.165 50 A CA 1.542 53.476 52.037 -0.172 0.000 0.645 50 A CB -0.560 18.329 19.000 -0.184 0.000 0.807 50 A HN 0.774 nan 8.150 nan 0.000 0.453 51 E N -0.269 119.707 120.200 -0.375 0.000 2.219 51 E HA -0.132 2.511 4.350 -2.844 0.000 0.198 51 E C 1.152 177.678 176.600 -0.123 0.000 0.998 51 E CA 1.357 57.564 56.400 -0.322 0.000 0.818 51 E CB -0.110 29.460 29.700 -0.215 0.000 0.741 51 E HN 0.538 nan 8.360 nan 0.000 0.477 52 S N -0.193 115.474 115.700 -0.054 0.000 2.575 52 S HA 0.153 2.916 4.470 -2.844 0.000 0.237 52 S C 0.089 174.762 174.600 0.122 0.000 0.975 52 S CA -0.213 58.057 58.200 0.118 0.000 0.960 52 S CB 0.369 63.676 63.200 0.179 0.000 0.822 52 S HN 0.083 nan 8.310 nan 0.000 0.472 53 R N 0.956 121.388 120.500 -0.114 0.000 2.346 53 R HA 0.534 3.167 4.340 -2.844 0.000 0.311 53 R C -1.490 174.659 176.300 -0.252 0.000 0.983 53 R CA -0.262 55.829 56.100 -0.014 0.000 0.880 53 R CB 0.995 31.295 30.300 0.001 0.000 1.100 53 R HN 0.215 nan 8.270 nan 0.000 0.453 54 Y N -0.006 120.399 120.300 0.175 0.000 2.512 54 Y HA 0.258 3.200 4.550 -2.679 0.000 0.348 54 Y C 0.144 176.061 175.900 0.028 0.000 0.990 54 Y CA -1.071 57.084 58.100 0.093 0.000 1.033 54 Y CB 1.585 40.077 38.460 0.053 0.000 1.259 54 Y HN 0.179 nan 8.280 nan 0.000 0.461 55 V N 4.292 124.282 119.914 0.127 0.000 2.715 55 V HA 0.202 2.615 4.120 -2.844 0.000 0.299 55 V C -0.178 175.916 176.094 0.000 0.000 1.054 55 V CA -0.162 62.165 62.300 0.046 0.000 1.077 55 V CB 0.577 32.413 31.823 0.022 0.000 0.972 55 V HN 0.580 nan 8.190 nan 0.000 0.484 56 L N 3.227 124.435 121.223 -0.026 0.000 2.341 56 L HA 1.008 3.641 4.340 -2.844 0.000 0.267 56 L C -0.446 176.398 176.870 -0.043 0.000 1.009 56 L CA -0.051 54.754 54.840 -0.058 0.000 0.819 56 L CB 2.424 44.379 42.059 -0.174 0.000 1.323 56 L HN 0.533 nan 8.230 nan 0.000 0.425 57 T N 0.821 115.380 114.554 0.007 0.000 2.982 57 T HA 0.864 3.508 4.350 -2.844 0.000 0.321 57 T C -0.578 174.179 174.700 0.095 0.000 1.229 57 T CA 0.088 62.203 62.100 0.026 0.000 1.044 57 T CB 1.420 70.300 68.868 0.019 0.000 1.184 57 T HN 1.346 nan 8.240 nan 0.000 0.477 58 G N 2.593 111.449 108.800 0.094 0.000 2.561 58 G HA2 0.704 2.957 3.960 -2.844 0.000 0.310 58 G HA3 0.704 2.957 3.960 -2.844 0.000 0.310 58 G C -2.071 172.911 174.900 0.136 0.000 1.292 58 G CA -0.767 44.422 45.100 0.149 0.000 0.811 58 G HN 0.685 nan 8.290 nan 0.000 0.482 59 R N -1.224 119.378 120.500 0.170 0.000 2.774 59 R HA 0.680 3.313 4.340 -2.844 0.000 0.272 59 R C -1.613 174.846 176.300 0.265 0.000 1.000 59 R CA -0.702 55.505 56.100 0.178 0.000 0.906 59 R CB 1.760 32.114 30.300 0.089 0.000 1.227 59 R HN 1.005 nan 8.270 nan 0.000 0.468 60 Y N -2.323 118.001 120.300 0.041 0.000 2.624 60 Y HA 0.380 3.223 4.550 -2.844 0.000 0.334 60 Y C -1.201 174.719 175.900 0.035 0.000 1.155 60 Y CA -1.622 56.505 58.100 0.044 0.000 1.046 60 Y CB 0.950 39.428 38.460 0.030 0.000 1.316 60 Y HN 0.462 nan 8.280 nan 0.000 0.457 61 D N 1.528 121.865 120.400 -0.104 0.000 2.344 61 D HA 0.155 3.088 4.640 -2.844 0.000 0.253 61 D C 0.744 176.849 176.300 -0.325 0.000 1.255 61 D CA 0.590 54.482 54.000 -0.179 0.000 0.894 61 D CB 0.994 41.796 40.800 0.003 0.000 1.067 61 D HN 0.695 nan 8.370 nan 0.000 0.492 62 S N 2.362 117.769 115.700 -0.488 0.000 2.607 62 S HA 0.196 2.960 4.470 -2.844 0.000 0.224 62 S C 0.817 175.360 174.600 -0.094 0.000 0.969 62 S CA -0.051 57.919 58.200 -0.383 0.000 0.927 62 S CB 0.237 63.215 63.200 -0.370 0.000 0.772 62 S HN 0.481 nan 8.310 nan 0.000 0.533 63 A N 2.363 125.147 122.820 -0.060 0.000 3.300 63 A HA 0.579 3.192 4.320 -2.844 0.000 0.300 63 A C -2.561 175.036 177.584 0.021 0.000 1.099 63 A CA -1.237 50.798 52.037 -0.002 0.000 0.846 63 A CB 0.481 19.473 19.000 -0.013 0.000 1.255 63 A HN 0.354 nan 8.150 nan 0.000 0.519 64 P HA 0.449 nan 4.420 nan 0.000 0.275 64 P C 0.345 177.680 177.300 0.059 0.000 1.270 64 P CA -0.058 63.084 63.100 0.070 0.000 0.791 64 P CB 0.749 32.519 31.700 0.118 0.000 1.089 65 A N 0.014 122.868 122.820 0.057 0.000 2.332 65 A HA 0.367 2.980 4.320 -2.844 0.000 0.258 65 A C 1.040 178.657 177.584 0.055 0.000 1.087 65 A CA 0.244 52.310 52.037 0.048 0.000 0.802 65 A CB -0.374 18.651 19.000 0.041 0.000 1.042 65 A HN 0.629 nan 8.150 nan 0.000 0.489 66 T N -1.419 113.163 114.554 0.046 0.000 3.215 66 T HA 0.143 2.786 4.350 -2.844 0.000 0.271 66 T C 0.084 174.807 174.700 0.038 0.000 1.012 66 T CA 0.486 62.614 62.100 0.046 0.000 0.899 66 T CB -0.491 68.402 68.868 0.041 0.000 1.089 66 T HN 0.669 nan 8.240 nan 0.000 0.552 67 D N 0.063 120.484 120.400 0.035 0.000 2.388 67 D HA 0.305 3.238 4.640 -2.844 0.000 0.221 67 D C 1.530 177.847 176.300 0.028 0.000 1.133 67 D CA 0.223 54.240 54.000 0.029 0.000 0.831 67 D CB -0.390 40.425 40.800 0.025 0.000 0.962 67 D HN 0.507 nan 8.370 nan 0.000 0.502 68 G N -0.552 108.267 108.800 0.032 0.000 2.176 68 G HA2 -0.246 2.008 3.960 -2.844 0.000 0.232 68 G HA3 -0.246 2.008 3.960 -2.844 0.000 0.232 68 G C 0.328 175.244 174.900 0.027 0.000 0.986 68 G CA 0.066 45.182 45.100 0.027 0.000 0.643 68 G HN 0.388 nan 8.290 nan 0.000 0.522 69 S N 0.536 116.258 115.700 0.036 0.000 2.592 69 S HA 0.590 3.353 4.470 -2.844 0.000 0.271 69 S C 1.095 175.726 174.600 0.051 0.000 1.326 69 S CA 0.184 58.408 58.200 0.040 0.000 1.024 69 S CB 1.352 64.579 63.200 0.045 0.000 0.921 69 S HN 1.194 nan 8.310 nan 0.000 0.527 70 G N 0.902 109.733 108.800 0.051 0.000 2.616 70 G HA2 0.410 2.663 3.960 -2.844 0.000 0.268 70 G HA3 0.410 2.663 3.960 -2.844 0.000 0.268 70 G C -0.631 174.344 174.900 0.125 0.000 1.213 70 G CA -0.472 44.672 45.100 0.072 0.000 0.926 70 G HN 0.578 nan 8.290 nan 0.000 0.523 71 T N 0.843 115.519 114.554 0.202 0.000 2.733 71 T HA 0.546 3.190 4.350 -2.844 0.000 0.294 71 T C 0.602 175.436 174.700 0.222 0.000 0.956 71 T CA -0.020 62.223 62.100 0.239 0.000 0.987 71 T CB 1.119 70.196 68.868 0.348 0.000 0.920 71 T HN 0.804 nan 8.240 nan 0.000 0.470 72 A N 4.648 127.569 122.820 0.169 0.000 2.407 72 A HA 0.771 3.384 4.320 -2.844 0.000 0.248 72 A C 0.086 177.784 177.584 0.189 0.000 1.082 72 A CA -0.517 51.610 52.037 0.150 0.000 0.785 72 A CB 0.067 19.128 19.000 0.101 0.000 1.020 72 A HN 0.936 nan 8.150 nan 0.000 0.489 73 L N -1.051 120.284 121.223 0.187 0.000 2.720 73 L HA 1.002 3.636 4.340 -2.844 0.000 0.261 73 L C -0.399 176.586 176.870 0.192 0.000 1.046 73 L CA -0.412 54.564 54.840 0.227 0.000 0.886 73 L CB 1.498 43.721 42.059 0.272 0.000 1.493 73 L HN 1.189 nan 8.230 nan 0.000 0.407 74 G N -0.188 108.746 108.800 0.225 0.000 2.673 74 G HA2 0.653 2.906 3.960 -2.844 0.000 0.292 74 G HA3 0.653 2.906 3.960 -2.844 0.000 0.292 74 G C -2.485 172.589 174.900 0.290 0.000 1.450 74 G CA -0.205 44.992 45.100 0.163 0.000 0.837 74 G HN 1.250 nan 8.290 nan 0.000 0.505 75 W N -0.363 120.971 121.300 0.056 0.000 3.074 75 W HA 0.815 3.754 4.660 -2.868 0.000 0.332 75 W C -1.110 175.473 176.519 0.107 0.000 1.253 75 W CA -1.276 56.071 57.345 0.003 0.000 1.180 75 W CB 1.088 30.447 29.460 -0.168 0.000 1.445 75 W HN 0.611 nan 8.180 nan 0.000 0.573 76 T N 1.773 116.484 114.554 0.263 0.000 2.893 76 T HA 0.614 3.258 4.350 -2.844 0.000 0.293 76 T C -1.490 173.270 174.700 0.100 0.000 1.027 76 T CA -0.662 61.518 62.100 0.133 0.000 0.988 76 T CB 1.844 70.729 68.868 0.028 0.000 1.043 76 T HN 0.449 nan 8.240 nan 0.000 0.461 77 V N 2.137 122.022 119.914 -0.048 0.000 2.444 77 V HA 0.733 3.146 4.120 -2.844 0.000 0.294 77 V C 0.025 175.731 176.094 -0.647 0.000 1.022 77 V CA -0.992 61.063 62.300 -0.410 0.000 0.850 77 V CB 1.493 32.818 31.823 -0.830 0.000 0.992 77 V HN 1.118 nan 8.190 nan 0.000 0.426 78 A N 4.106 126.663 122.820 -0.438 0.000 2.289 78 A HA 0.558 3.171 4.320 -2.844 0.000 0.298 78 A C -0.529 176.827 177.584 -0.379 0.000 1.208 78 A CA -0.411 51.414 52.037 -0.354 0.000 0.845 78 A CB 0.177 19.108 19.000 -0.116 0.000 1.125 78 A HN 0.930 nan 8.150 nan 0.000 0.517 79 W N 2.791 124.029 121.300 -0.103 0.000 1.395 79 W HA 0.330 4.830 4.660 -0.267 0.000 0.451 79 W C 0.749 177.317 176.519 0.082 0.000 0.619 79 W CA 0.000 57.212 57.345 -0.223 0.000 2.212 79 W CB 0.137 29.390 29.460 -0.346 0.000 1.537 79 W HN 0.565 nan 8.180 nan 0.000 0.275 80 K N 2.769 123.386 120.400 0.360 0.000 2.397 80 K HA 0.232 2.846 4.320 -2.844 0.000 0.253 80 K C -0.439 176.329 176.600 0.280 0.000 0.932 80 K CA -0.502 55.958 56.287 0.288 0.000 0.795 80 K CB 0.980 33.557 32.500 0.129 0.000 1.159 80 K HN 0.214 nan 8.250 nan 0.000 0.424 81 N N 1.318 120.113 118.700 0.157 0.000 3.283 81 N HA 0.156 3.189 4.740 -2.844 0.000 0.338 81 N C -0.185 175.272 175.510 -0.088 0.000 1.517 81 N CA -0.745 52.301 53.050 -0.007 0.000 0.733 81 N CB 0.021 38.418 38.487 -0.149 0.000 1.797 81 N HN 0.527 nan 8.380 nan 0.000 0.637 82 N N -1.763 116.770 118.700 -0.277 0.000 2.571 82 N HA 0.051 3.084 4.740 -2.844 0.000 0.189 82 N C -0.144 174.917 175.510 -0.747 0.000 1.154 82 N CA 0.546 53.260 53.050 -0.559 0.000 0.907 82 N CB -0.081 37.944 38.487 -0.770 0.000 0.977 82 N HN 0.394 nan 8.380 nan 0.000 0.449 83 Y N -0.230 120.054 120.300 -0.027 0.000 2.526 83 Y HA 0.294 3.133 4.550 -2.852 0.000 0.265 83 Y C 0.890 176.795 175.900 0.010 0.000 1.092 83 Y CA -0.376 57.716 58.100 -0.013 0.000 1.277 83 Y CB 0.585 39.027 38.460 -0.030 0.000 1.228 83 Y HN -0.068 nan 8.280 nan 0.000 0.507 84 R N 0.454 121.046 120.500 0.154 0.000 2.733 84 R HA 0.438 3.071 4.340 -2.844 0.000 0.272 84 R C -2.088 174.285 176.300 0.121 0.000 1.029 84 R CA -0.773 55.403 56.100 0.127 0.000 0.888 84 R CB 1.608 32.003 30.300 0.158 0.000 1.251 84 R HN 0.025 nan 8.270 nan 0.000 0.464 85 N N -0.091 118.626 118.700 0.028 0.000 2.616 85 N HA 0.340 3.374 4.740 -2.844 0.000 0.281 85 N C -1.075 174.281 175.510 -0.256 0.000 1.145 85 N CA 0.091 53.092 53.050 -0.082 0.000 0.919 85 N CB 2.197 40.566 38.487 -0.197 0.000 1.509 85 N HN 0.715 nan 8.380 nan 0.000 0.537 86 A N 2.288 125.044 122.820 -0.107 0.000 2.307 86 A HA 0.176 2.789 4.320 -2.844 0.000 0.218 86 A C 0.017 177.574 177.584 -0.046 0.000 1.228 86 A CA 0.019 51.994 52.037 -0.104 0.000 0.857 86 A CB -0.573 18.394 19.000 -0.055 0.000 0.897 86 A HN 0.780 nan 8.150 nan 0.000 0.495 87 H N 0.531 119.651 119.070 0.084 0.000 2.604 87 H HA -0.159 2.694 4.556 -2.838 0.000 0.321 87 H C 0.132 175.493 175.328 0.055 0.000 1.132 87 H CA 0.989 57.072 56.048 0.058 0.000 1.129 87 H CB -2.146 27.634 29.762 0.031 0.000 1.526 87 H HN 0.840 nan 8.280 nan 0.000 0.415 88 S N -1.903 113.905 115.700 0.180 0.000 2.611 88 S HA 0.890 3.654 4.470 -2.844 0.000 0.268 88 S C -0.853 173.880 174.600 0.222 0.000 1.156 88 S CA -0.527 57.772 58.200 0.164 0.000 0.817 88 S CB 2.810 66.081 63.200 0.118 0.000 1.122 88 S HN 0.953 nan 8.310 nan 0.000 0.466 89 A N 0.634 123.538 122.820 0.140 0.000 2.486 89 A HA 0.847 3.460 4.320 -2.844 0.000 0.300 89 A C -0.593 176.986 177.584 -0.009 0.000 1.048 89 A CA -0.685 51.353 52.037 0.001 0.000 0.696 89 A CB 1.782 20.749 19.000 -0.056 0.000 1.278 89 A HN 0.830 nan 8.150 nan 0.000 0.405 90 T N 1.948 116.426 114.554 -0.126 0.000 2.856 90 T HA 0.729 3.372 4.350 -2.844 0.000 0.283 90 T C -0.114 174.336 174.700 -0.417 0.000 1.008 90 T CA -0.049 61.857 62.100 -0.325 0.000 0.997 90 T CB 1.366 69.927 68.868 -0.511 0.000 0.992 90 T HN 1.024 nan 8.240 nan 0.000 0.454 91 T N 0.316 114.616 114.554 -0.423 0.000 2.824 91 T HA 0.616 3.260 4.350 -2.844 0.000 0.282 91 T C -1.075 173.376 174.700 -0.414 0.000 0.993 91 T CA -0.876 61.054 62.100 -0.284 0.000 0.967 91 T CB 1.112 69.897 68.868 -0.138 0.000 0.960 91 T HN 0.535 nan 8.240 nan 0.000 0.441 92 W N 1.862 122.824 121.300 -0.563 0.000 2.475 92 W HA 0.580 3.495 4.660 -2.909 0.000 0.317 92 W C 0.012 176.228 176.519 -0.505 0.000 1.046 92 W CA -0.872 56.081 57.345 -0.654 0.000 1.215 92 W CB 2.200 30.762 29.460 -1.496 0.000 1.335 92 W HN 0.720 nan 8.180 nan 0.000 0.471 93 S N 2.206 117.870 115.700 -0.059 0.000 2.552 93 S HA 0.865 3.628 4.470 -2.844 0.000 0.314 93 S C -0.120 174.509 174.600 0.048 0.000 1.099 93 S CA -0.013 58.181 58.200 -0.009 0.000 1.070 93 S CB 1.195 64.390 63.200 -0.008 0.000 0.998 93 S HN 0.750 nan 8.310 nan 0.000 0.474 94 G N 2.949 111.800 108.800 0.085 0.000 2.510 94 G HA2 0.557 2.810 3.960 -2.844 0.000 0.277 94 G HA3 0.557 2.810 3.960 -2.844 0.000 0.277 94 G C -2.142 172.843 174.900 0.142 0.000 1.223 94 G CA -0.714 44.460 45.100 0.123 0.000 0.887 94 G HN 0.847 nan 8.290 nan 0.000 0.485 95 Q N -1.202 118.693 119.800 0.157 0.000 2.377 95 Q HA 0.574 3.208 4.340 -2.844 0.000 0.279 95 Q C -1.926 174.183 176.000 0.182 0.000 1.049 95 Q CA -1.031 54.871 55.803 0.165 0.000 0.825 95 Q CB 2.695 31.507 28.738 0.122 0.000 1.401 95 Q HN 0.673 nan 8.270 nan 0.000 0.404 96 Y N 1.681 122.025 120.300 0.072 0.000 2.316 96 Y HA 0.510 3.352 4.550 -2.847 0.000 0.331 96 Y C -1.307 174.646 175.900 0.089 0.000 1.083 96 Y CA -0.381 57.748 58.100 0.049 0.000 1.206 96 Y CB 1.170 39.646 38.460 0.026 0.000 1.195 96 Y HN 0.497 nan 8.280 nan 0.000 0.497 97 V N 7.229 126.796 119.914 -0.579 0.000 2.443 97 V HA 0.544 2.958 4.120 -2.844 0.000 0.293 97 V C 0.554 176.237 176.094 -0.686 0.000 1.021 97 V CA -0.505 61.499 62.300 -0.493 0.000 0.848 97 V CB 0.976 32.699 31.823 -0.166 0.000 0.998 97 V HN 1.064 nan 8.190 nan 0.000 0.424 98 G N 2.371 110.812 108.800 -0.599 0.000 2.563 98 G HA2 0.742 2.995 3.960 -2.844 0.000 0.283 98 G HA3 0.742 2.995 3.960 -2.844 0.000 0.283 98 G C 0.269 175.126 174.900 -0.071 0.000 1.309 98 G CA 0.182 45.128 45.100 -0.255 0.000 1.022 98 G HN 1.641 nan 8.290 nan 0.000 0.501 99 G N -2.398 106.410 108.800 0.014 0.000 2.525 99 G HA2 0.389 2.642 3.960 -2.844 0.000 0.685 99 G HA3 0.389 2.642 3.960 -2.844 0.000 0.685 99 G C 0.930 175.847 174.900 0.029 0.000 1.290 99 G CA 0.436 45.547 45.100 0.019 0.000 0.915 99 G HN 1.689 nan 8.290 nan 0.000 0.548 100 A N -0.861 121.973 122.820 0.024 0.000 1.883 100 A HA 0.140 2.753 4.320 -2.844 0.000 0.217 100 A C 1.419 179.020 177.584 0.028 0.000 1.186 100 A CA 2.502 54.553 52.037 0.023 0.000 0.624 100 A CB -0.205 18.805 19.000 0.016 0.000 0.822 100 A HN 0.700 nan 8.150 nan 0.000 0.444 101 E N 0.576 120.795 120.200 0.032 0.000 2.282 101 E HA 0.534 3.178 4.350 -2.844 0.000 0.247 101 E C -0.250 176.393 176.600 0.071 0.000 1.113 101 E CA -0.137 56.293 56.400 0.049 0.000 1.095 101 E CB -0.066 29.662 29.700 0.046 0.000 1.328 101 E HN 0.456 nan 8.360 nan 0.000 0.463 102 A N 3.593 126.469 122.820 0.094 0.000 2.483 102 A HA 0.459 3.072 4.320 -2.844 0.000 0.238 102 A C 0.470 178.230 177.584 0.293 0.000 1.070 102 A CA 0.027 52.151 52.037 0.147 0.000 0.770 102 A CB 0.364 19.515 19.000 0.251 0.000 1.008 102 A HN 0.612 nan 8.150 nan 0.000 0.497 103 R N 0.391 121.055 120.500 0.273 0.000 2.712 103 R HA 0.665 3.299 4.340 -2.844 0.000 0.272 103 R C -1.983 174.430 176.300 0.188 0.000 1.032 103 R CA -0.862 55.455 56.100 0.361 0.000 0.874 103 R CB 1.029 31.478 30.300 0.248 0.000 1.256 103 R HN 0.428 nan 8.270 nan 0.000 0.468 104 I N 2.036 122.714 120.570 0.180 0.000 2.411 104 I HA 0.300 2.763 4.170 -2.844 0.000 0.284 104 I C -0.817 175.487 176.117 0.312 0.000 1.012 104 I CA -1.010 60.379 61.300 0.148 0.000 1.119 104 I CB 1.818 39.783 38.000 -0.059 0.000 1.261 104 I HN 0.441 nan 8.210 nan 0.000 0.448 105 N N 5.190 124.035 118.700 0.241 0.000 2.426 105 N HA 0.427 3.460 4.740 -2.844 0.000 0.275 105 N C -0.352 175.313 175.510 0.259 0.000 1.019 105 N CA -0.205 52.989 53.050 0.239 0.000 0.941 105 N CB 2.034 40.611 38.487 0.150 0.000 1.123 105 N HN 0.613 nan 8.380 nan 0.000 0.486 106 T N -1.035 113.714 114.554 0.325 0.000 2.906 106 T HA 0.449 3.092 4.350 -2.844 0.000 0.295 106 T C -0.573 174.285 174.700 0.264 0.000 1.075 106 T CA -0.940 61.352 62.100 0.319 0.000 1.005 106 T CB 2.268 71.437 68.868 0.502 0.000 1.136 106 T HN 0.200 nan 8.240 nan 0.000 0.498 107 Q N 1.250 121.143 119.800 0.156 0.000 2.345 107 Q HA 0.459 3.092 4.340 -2.844 0.000 0.268 107 Q C -0.953 175.051 176.000 0.006 0.000 1.054 107 Q CA -0.803 55.018 55.803 0.029 0.000 0.835 107 Q CB 2.544 31.257 28.738 -0.043 0.000 1.339 107 Q HN 0.876 nan 8.270 nan 0.000 0.447 108 W N 1.809 123.017 121.300 -0.153 0.000 2.975 108 W HA 0.740 3.781 4.660 -2.698 0.000 0.342 108 W C -1.845 174.496 176.519 -0.296 0.000 1.168 108 W CA -1.039 56.077 57.345 -0.381 0.000 1.141 108 W CB 0.734 29.759 29.460 -0.725 0.000 1.445 108 W HN 0.400 nan 8.180 nan 0.000 0.560 109 L N 3.143 124.390 121.223 0.041 0.000 2.385 109 L HA 0.464 3.097 4.340 -2.844 0.000 0.273 109 L C -0.947 175.978 176.870 0.092 0.000 0.990 109 L CA -1.064 53.806 54.840 0.049 0.000 0.821 109 L CB 1.898 43.928 42.059 -0.050 0.000 1.279 109 L HN 0.244 nan 8.230 nan 0.000 0.412 110 L N 2.579 123.912 121.223 0.183 0.000 2.305 110 L HA 0.665 3.298 4.340 -2.844 0.000 0.284 110 L C -0.505 176.382 176.870 0.028 0.000 1.013 110 L CA 0.225 55.101 54.840 0.060 0.000 0.819 110 L CB 1.699 43.785 42.059 0.045 0.000 1.227 110 L HN 0.513 nan 8.230 nan 0.000 0.417 111 T N 3.376 117.933 114.554 0.006 0.000 2.807 111 T HA 0.604 3.247 4.350 -2.844 0.000 0.279 111 T C -0.296 174.409 174.700 0.008 0.000 0.993 111 T CA -0.419 61.678 62.100 -0.005 0.000 0.970 111 T CB 1.268 70.128 68.868 -0.014 0.000 0.950 111 T HN 0.650 nan 8.240 nan 0.000 0.441 112 S N 1.301 116.995 115.700 -0.010 0.000 2.549 112 S HA 0.672 3.435 4.470 -2.844 0.000 0.297 112 S C 0.671 175.269 174.600 -0.003 0.000 1.115 112 S CA -0.881 57.321 58.200 0.003 0.000 1.059 112 S CB 1.435 64.622 63.200 -0.021 0.000 1.046 112 S HN 0.912 nan 8.310 nan 0.000 0.506 113 G N 1.818 110.631 108.800 0.022 0.000 2.378 113 G HA2 0.459 2.712 3.960 -2.844 0.000 0.255 113 G HA3 0.459 2.712 3.960 -2.844 0.000 0.255 113 G C 0.037 174.919 174.900 -0.031 0.000 1.270 113 G CA -0.193 44.902 45.100 -0.007 0.000 0.876 113 G HN 0.699 nan 8.290 nan 0.000 0.521 114 T N -0.888 113.640 114.554 -0.044 0.000 2.883 114 T HA 0.736 3.380 4.350 -2.844 0.000 0.296 114 T C 0.514 175.190 174.700 -0.040 0.000 1.117 114 T CA -0.156 61.911 62.100 -0.055 0.000 1.006 114 T CB 1.606 70.423 68.868 -0.084 0.000 1.191 114 T HN 0.771 nan 8.240 nan 0.000 0.508 115 T N -0.480 114.055 114.554 -0.031 0.000 2.770 115 T HA 0.351 2.995 4.350 -2.844 0.000 0.281 115 T C 1.189 175.888 174.700 -0.001 0.000 0.981 115 T CA -0.590 61.502 62.100 -0.014 0.000 0.955 115 T CB 0.398 69.263 68.868 -0.005 0.000 1.060 115 T HN 0.713 nan 8.240 nan 0.000 0.531 116 E N 0.517 120.724 120.200 0.012 0.000 2.110 116 E HA -0.126 2.518 4.350 -2.844 0.000 0.193 116 E C 2.413 179.048 176.600 0.059 0.000 0.988 116 E CA 1.169 57.586 56.400 0.029 0.000 0.804 116 E CB -0.503 29.213 29.700 0.026 0.000 0.745 116 E HN 0.797 nan 8.360 nan 0.000 0.458 117 A N 1.585 124.443 122.820 0.063 0.000 2.125 117 A HA -0.129 2.484 4.320 -2.844 0.000 0.219 117 A C 1.520 179.206 177.584 0.170 0.000 1.156 117 A CA 1.020 53.120 52.037 0.106 0.000 0.671 117 A CB -0.071 18.976 19.000 0.078 0.000 0.794 117 A HN 0.124 nan 8.150 nan 0.000 0.459 118 N N -1.261 117.485 118.700 0.076 0.000 2.197 118 N HA 0.244 3.277 4.740 -2.844 0.000 0.228 118 N C 1.159 176.550 175.510 -0.198 0.000 1.212 118 N CA 0.704 53.721 53.050 -0.054 0.000 0.883 118 N CB 0.609 39.036 38.487 -0.100 0.000 1.107 118 N HN 0.375 nan 8.380 nan 0.000 0.519 119 A N 1.028 123.832 122.820 -0.026 0.000 2.121 119 A HA -0.106 2.508 4.320 -2.844 0.000 0.218 119 A C 1.893 179.459 177.584 -0.029 0.000 1.154 119 A CA 0.561 52.577 52.037 -0.035 0.000 0.679 119 A CB -0.818 18.198 19.000 0.025 0.000 0.795 119 A HN 0.610 nan 8.150 nan 0.000 0.458 120 W N 1.146 122.442 121.300 -0.006 0.000 2.425 120 W HA -0.067 2.893 4.660 -2.833 0.000 0.277 120 W C 0.812 177.326 176.519 -0.008 0.000 1.231 120 W CA 1.184 58.524 57.345 -0.008 0.000 1.248 120 W CB -0.480 28.975 29.460 -0.008 0.000 1.117 120 W HN 0.484 nan 8.180 nan 0.000 0.568 121 K N 1.436 121.215 120.400 -1.034 0.000 2.576 121 K HA 0.239 2.852 4.320 -2.844 0.000 0.209 121 K C 1.295 177.608 176.600 -0.478 0.000 1.049 121 K CA 0.604 56.295 56.287 -0.993 0.000 1.140 121 K CB 0.006 31.488 32.500 -1.696 0.000 0.871 121 K HN -0.020 nan 8.250 nan 0.000 0.479 122 S N -0.307 115.219 115.700 -0.290 0.000 2.501 122 S HA 0.010 2.774 4.470 -2.844 0.000 0.220 122 S C 0.446 174.981 174.600 -0.107 0.000 0.997 122 S CA 0.024 58.121 58.200 -0.171 0.000 0.919 122 S CB -0.039 63.094 63.200 -0.112 0.000 0.778 122 S HN 0.190 nan 8.310 nan 0.000 0.523 123 T N 2.397 116.895 114.554 -0.092 0.000 2.840 123 T HA 0.587 3.231 4.350 -2.844 0.000 0.287 123 T C -0.803 173.873 174.700 -0.041 0.000 0.991 123 T CA -0.545 61.526 62.100 -0.049 0.000 0.964 123 T CB 1.470 70.315 68.868 -0.039 0.000 0.954 123 T HN 0.183 nan 8.240 nan 0.000 0.438 124 L N 2.950 124.174 121.223 0.001 0.000 2.343 124 L HA 0.779 3.412 4.340 -2.844 0.000 0.275 124 L C -0.105 176.720 176.870 -0.075 0.000 1.056 124 L CA -0.926 53.923 54.840 0.015 0.000 0.804 124 L CB 1.588 43.736 42.059 0.148 0.000 1.203 124 L HN 0.339 nan 8.230 nan 0.000 0.440 125 V N 2.034 121.766 119.914 -0.303 0.000 2.680 125 V HA 0.985 3.398 4.120 -2.844 0.000 0.309 125 V C -0.127 175.307 176.094 -1.100 0.000 1.052 125 V CA 0.166 62.102 62.300 -0.607 0.000 0.908 125 V CB 1.659 33.272 31.823 -0.350 0.000 1.001 125 V HN 0.846 nan 8.190 nan 0.000 0.431 126 G N 4.157 111.857 108.800 -1.832 0.000 2.634 126 G HA2 0.709 2.963 3.960 -2.844 0.000 0.309 126 G HA3 0.709 2.963 3.960 -2.844 0.000 0.309 126 G C -1.573 172.602 174.900 -1.208 0.000 1.299 126 G CA -0.154 43.935 45.100 -1.685 0.000 0.798 126 G HN 1.418 nan 8.290 nan 0.000 0.490 127 H N -1.819 116.971 119.070 -0.467 0.000 2.985 127 H HA 0.858 3.712 4.556 -2.836 0.000 0.360 127 H C -1.854 173.683 175.328 0.348 0.000 1.221 127 H CA -0.931 55.096 56.048 -0.035 0.000 1.121 127 H CB 2.922 32.667 29.762 -0.029 0.000 1.854 127 H HN 0.469 nan 8.280 nan 0.000 0.551 128 D N -0.113 120.578 120.400 0.486 0.000 2.717 128 D HA 0.347 3.280 4.640 -2.844 0.000 0.223 128 D C -1.169 175.294 176.300 0.272 0.000 1.240 128 D CA -0.396 53.808 54.000 0.341 0.000 0.801 128 D CB 2.834 43.861 40.800 0.378 0.000 1.556 128 D HN 0.699 nan 8.370 nan 0.000 0.462 129 T N 1.946 116.558 114.554 0.097 0.000 2.812 129 T HA 0.575 3.218 4.350 -2.844 0.000 0.282 129 T C -0.506 174.194 174.700 0.000 0.000 0.990 129 T CA -0.408 61.778 62.100 0.144 0.000 0.960 129 T CB 0.441 69.407 68.868 0.163 0.000 0.948 129 T HN 0.086 nan 8.240 nan 0.000 0.438 130 F N 2.047 122.185 119.950 0.313 0.000 2.492 130 F HA 0.681 3.489 4.527 -2.867 0.000 0.327 130 F C 1.102 177.178 175.800 0.461 0.000 1.079 130 F CA -0.664 57.554 58.000 0.363 0.000 0.967 130 F CB 2.026 41.229 39.000 0.337 0.000 1.169 130 F HN 0.581 nan 8.300 nan 0.000 0.472 131 T N -1.597 113.364 114.554 0.678 0.000 2.887 131 T HA 0.400 3.044 4.350 -2.844 0.000 0.292 131 T C 0.359 175.278 174.700 0.365 0.000 1.087 131 T CA -0.984 61.444 62.100 0.546 0.000 1.009 131 T CB 2.130 71.175 68.868 0.295 0.000 1.203 131 T HN 0.343 nan 8.240 nan 0.000 0.518 132 K N -0.011 120.401 120.400 0.021 0.000 2.365 132 K HA 0.252 2.865 4.320 -2.844 0.000 0.197 132 K C 0.772 177.387 176.600 0.025 0.000 1.042 132 K CA 0.418 56.550 56.287 -0.258 0.000 0.987 132 K CB -0.191 32.069 32.500 -0.401 0.000 0.779 132 K HN 0.632 nan 8.250 nan 0.000 0.484 133 V N 0.000 119.950 119.914 0.060 0.000 2.409 133 V HA 0.000 2.413 4.120 -2.844 0.000 0.244 133 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 133 V CB 0.000 31.774 31.823 -0.081 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556