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_B 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 3.891 3.960 -0.116 0.000 0.244 16 G C 0.000 174.837 174.900 -0.106 0.000 0.946 16 G CA 0.000 45.104 45.100 0.007 0.000 0.502 17 I N 1.734 122.094 120.570 -0.350 0.000 2.585 17 I HA 0.083 4.184 4.170 -0.116 0.000 0.254 17 I C 1.130 177.257 176.117 0.016 0.000 1.129 17 I CA 0.792 61.951 61.300 -0.234 0.000 1.455 17 I CB -0.034 37.619 38.000 -0.578 0.000 1.111 17 I HN -0.049 nan 8.210 nan 0.000 0.433 18 T N 2.038 116.523 114.554 -0.116 0.000 2.871 18 T HA 0.386 4.667 4.350 -0.116 0.000 0.296 18 T C 0.307 174.943 174.700 -0.105 0.000 0.998 18 T CA 0.934 62.975 62.100 -0.098 0.000 1.162 18 T CB 0.396 69.200 68.868 -0.108 0.000 0.947 18 T HN 0.683 nan 8.240 nan 0.000 0.536 19 G N 2.921 111.640 108.800 -0.135 0.000 2.302 19 G HA2 0.207 4.097 3.960 -0.116 0.000 0.264 19 G HA3 0.207 4.097 3.960 -0.116 0.000 0.264 19 G C -0.877 173.811 174.900 -0.353 0.000 1.335 19 G CA -0.893 44.052 45.100 -0.258 0.000 0.982 19 G HN 0.665 nan 8.290 nan 0.000 0.473 20 T N 0.622 114.860 114.554 -0.527 0.000 2.794 20 T HA 0.614 4.895 4.350 -0.116 0.000 0.280 20 T C -1.155 172.957 174.700 -0.981 0.000 0.987 20 T CA 0.209 61.924 62.100 -0.642 0.000 0.993 20 T CB 0.978 69.532 68.868 -0.524 0.000 0.939 20 T HN 0.453 nan 8.240 nan 0.000 0.449 21 W N 1.869 122.538 121.300 -1.052 0.000 2.761 21 W HA 0.628 5.219 4.660 -0.115 0.000 0.340 21 W C -1.172 174.886 176.519 -0.769 0.000 1.072 21 W CA -0.876 55.925 57.345 -0.906 0.000 1.215 21 W CB 1.229 29.958 29.460 -1.220 0.000 1.420 21 W HN 0.562 nan 8.180 nan 0.000 0.519 22 Y N 2.541 122.980 120.300 0.230 0.000 2.446 22 Y HA 0.312 4.792 4.550 -0.116 0.000 0.345 22 Y C 0.523 176.659 175.900 0.392 0.000 0.984 22 Y CA -1.238 57.010 58.100 0.247 0.000 1.058 22 Y CB 1.278 39.799 38.460 0.101 0.000 1.220 22 Y HN 0.412 nan 8.280 nan 0.000 0.455 23 N N 1.141 120.124 118.700 0.471 0.000 2.530 23 N HA 0.089 4.760 4.740 -0.116 0.000 0.283 23 N C 0.510 176.107 175.510 0.145 0.000 1.238 23 N CA -0.670 52.471 53.050 0.151 0.000 0.971 23 N CB 0.697 39.112 38.487 -0.120 0.000 1.195 23 N HN 0.684 nan 8.380 nan 0.000 0.583 24 Q N -0.460 119.383 119.800 0.073 0.000 2.432 24 Q HA 0.091 4.362 4.340 -0.116 0.000 0.205 24 Q C 0.845 176.887 176.000 0.070 0.000 0.945 24 Q CA 0.819 56.665 55.803 0.072 0.000 0.924 24 Q CB -0.122 28.651 28.738 0.057 0.000 1.016 24 Q HN 0.620 nan 8.270 nan 0.000 0.503 25 L N 0.200 121.474 121.223 0.085 0.000 2.653 25 L HA 0.263 4.533 4.340 -0.116 0.000 0.231 25 L C 0.945 177.874 176.870 0.098 0.000 1.153 25 L CA 0.575 55.464 54.840 0.082 0.000 0.933 25 L CB 0.034 42.144 42.059 0.085 0.000 1.175 25 L HN 0.501 nan 8.230 nan 0.000 0.473 26 G N -0.629 108.238 108.800 0.112 0.000 2.956 26 G HA2 -0.283 3.608 3.960 -0.116 0.000 0.210 26 G HA3 -0.283 3.608 3.960 -0.116 0.000 0.210 26 G C 0.496 175.499 174.900 0.171 0.000 1.316 26 G CA 0.064 45.235 45.100 0.119 0.000 0.819 26 G HN 0.295 nan 8.290 nan 0.000 0.544 27 S N 1.594 117.405 115.700 0.184 0.000 2.631 27 S HA 0.377 4.778 4.470 -0.116 0.000 0.311 27 S C 0.306 174.984 174.600 0.130 0.000 1.254 27 S CA 1.352 59.649 58.200 0.162 0.000 1.039 27 S CB 0.530 63.900 63.200 0.284 0.000 0.753 27 S HN 0.880 nan 8.310 nan 0.000 0.494 28 T N 3.691 118.200 114.554 -0.075 0.000 2.876 28 T HA 0.648 4.929 4.350 -0.116 0.000 0.289 28 T C -0.793 173.731 174.700 -0.293 0.000 1.014 28 T CA -0.512 61.508 62.100 -0.135 0.000 0.986 28 T CB 0.802 69.631 68.868 -0.064 0.000 1.021 28 T HN 0.489 nan 8.240 nan 0.000 0.458 29 F N 1.542 121.229 119.950 -0.437 0.000 2.581 29 F HA 0.843 5.301 4.527 -0.115 0.000 0.311 29 F C -1.969 173.633 175.800 -0.331 0.000 1.113 29 F CA -1.521 56.218 58.000 -0.436 0.000 0.935 29 F CB 0.709 39.391 39.000 -0.531 0.000 1.232 29 F HN 0.238 nan 8.300 nan 0.000 0.445 30 I N 5.481 125.993 120.570 -0.096 0.000 2.330 30 I HA 0.548 4.648 4.170 -0.116 0.000 0.289 30 I C -0.353 175.738 176.117 -0.043 0.000 1.001 30 I CA -1.021 60.201 61.300 -0.131 0.000 1.193 30 I CB 1.501 39.430 38.000 -0.119 0.000 1.345 30 I HN 0.678 nan 8.210 nan 0.000 0.461 31 V N 2.321 122.203 119.914 -0.053 0.000 2.864 31 V HA 0.776 4.827 4.120 -0.116 0.000 0.314 31 V C -0.078 175.962 176.094 -0.089 0.000 1.073 31 V CA -0.487 61.772 62.300 -0.069 0.000 0.956 31 V CB 1.851 33.617 31.823 -0.096 0.000 1.023 31 V HN 0.615 nan 8.190 nan 0.000 0.435 32 T N 2.603 117.102 114.554 -0.092 0.000 2.812 32 T HA 0.740 5.021 4.350 -0.116 0.000 0.282 32 T C -0.112 174.531 174.700 -0.096 0.000 0.990 32 T CA 0.023 62.073 62.100 -0.084 0.000 0.960 32 T CB 1.393 70.228 68.868 -0.055 0.000 0.948 32 T HN 1.298 nan 8.240 nan 0.000 0.438 33 A N 2.966 125.705 122.820 -0.135 0.000 2.280 33 A HA 0.726 4.977 4.320 -0.116 0.000 0.320 33 A C 0.818 178.418 177.584 0.028 0.000 1.366 33 A CA -0.625 51.316 52.037 -0.160 0.000 0.938 33 A CB 0.121 18.779 19.000 -0.569 0.000 1.157 33 A HN 0.926 nan 8.150 nan 0.000 0.536 34 G N 0.552 109.436 108.800 0.139 0.000 2.606 34 G HA2 0.449 4.339 3.960 -0.116 0.000 0.252 34 G HA3 0.449 4.339 3.960 -0.116 0.000 0.252 34 G C 1.069 176.074 174.900 0.176 0.000 1.206 34 G CA 0.115 45.290 45.100 0.124 0.000 0.861 34 G HN 1.273 nan 8.290 nan 0.000 0.561 35 A N -0.210 122.666 122.820 0.093 0.000 2.067 35 A HA 0.053 4.303 4.320 -0.116 0.000 0.219 35 A C 1.412 179.010 177.584 0.025 0.000 1.158 35 A CA 1.543 53.624 52.037 0.072 0.000 0.661 35 A CB 0.022 19.046 19.000 0.040 0.000 0.801 35 A HN 0.486 nan 8.150 nan 0.000 0.452 36 D N -1.173 119.232 120.400 0.010 0.000 3.133 36 D HA 0.402 4.973 4.640 -0.116 0.000 0.288 36 D C 1.090 177.343 176.300 -0.078 0.000 1.346 36 D CA 0.480 54.455 54.000 -0.041 0.000 0.934 36 D CB -0.577 40.210 40.800 -0.022 0.000 1.042 36 D HN 0.387 nan 8.370 nan 0.000 0.506 37 G N 0.757 109.442 108.800 -0.192 0.000 2.186 37 G HA2 -0.262 3.628 3.960 -0.116 0.000 0.266 37 G HA3 -0.262 3.628 3.960 -0.116 0.000 0.266 37 G C 0.656 175.544 174.900 -0.020 0.000 0.982 37 G CA 0.363 45.209 45.100 -0.423 0.000 0.670 37 G HN 0.744 nan 8.290 nan 0.000 0.533 38 A N -0.642 122.244 122.820 0.110 0.000 2.388 38 A HA 0.716 4.967 4.320 -0.116 0.000 0.257 38 A C -0.142 177.565 177.584 0.204 0.000 1.095 38 A CA 0.069 52.185 52.037 0.132 0.000 0.791 38 A CB 0.833 19.876 19.000 0.071 0.000 1.029 38 A HN 0.937 nan 8.150 nan 0.000 0.489 39 L N 2.272 123.572 121.223 0.129 0.000 2.349 39 L HA 0.660 4.930 4.340 -0.116 0.000 0.278 39 L C 0.294 177.154 176.870 -0.015 0.000 0.996 39 L CA 0.423 55.285 54.840 0.038 0.000 0.825 39 L CB 1.939 44.021 42.059 0.038 0.000 1.243 39 L HN 0.928 nan 8.230 nan 0.000 0.412 40 T N 0.442 114.965 114.554 -0.052 0.000 2.916 40 T HA 0.990 5.271 4.350 -0.116 0.000 0.305 40 T C -0.293 174.358 174.700 -0.082 0.000 1.119 40 T CA -0.218 61.849 62.100 -0.055 0.000 1.008 40 T CB 2.147 70.999 68.868 -0.026 0.000 1.129 40 T HN 0.911 nan 8.240 nan 0.000 0.480 41 G N 0.926 109.676 108.800 -0.083 0.000 2.364 41 G HA2 0.639 4.530 3.960 -0.116 0.000 0.286 41 G HA3 0.639 4.530 3.960 -0.116 0.000 0.286 41 G C -0.975 173.895 174.900 -0.050 0.000 1.241 41 G CA -0.146 44.909 45.100 -0.076 0.000 0.887 41 G HN 1.491 nan 8.290 nan 0.000 0.484 42 T N -2.654 111.885 114.554 -0.024 0.000 2.903 42 T HA 0.673 4.953 4.350 -0.116 0.000 0.299 42 T C -1.685 173.068 174.700 0.089 0.000 1.093 42 T CA -0.587 61.534 62.100 0.034 0.000 1.002 42 T CB 2.400 71.288 68.868 0.034 0.000 1.127 42 T HN 0.840 nan 8.240 nan 0.000 0.488 43 Y N 0.849 121.171 120.300 0.037 0.000 2.364 43 Y HA 0.661 5.143 4.550 -0.115 0.000 0.340 43 Y C -0.079 175.973 175.900 0.255 0.000 0.975 43 Y CA -0.567 57.603 58.100 0.117 0.000 1.089 43 Y CB 1.341 39.840 38.460 0.065 0.000 1.192 43 Y HN 0.792 nan 8.280 nan 0.000 0.454 44 E N 2.377 122.600 120.200 0.039 0.000 2.393 44 E HA 0.507 4.787 4.350 -0.116 0.000 0.273 44 E C -1.367 175.289 176.600 0.094 0.000 0.918 44 E CA -0.396 56.084 56.400 0.133 0.000 0.773 44 E CB 2.506 32.237 29.700 0.052 0.000 1.275 44 E HN 0.700 nan 8.360 nan 0.000 0.451 50 A N 0.969 123.713 122.820 -0.126 0.000 1.948 50 A HA -0.235 4.016 4.320 -0.116 0.000 0.220 50 A C 1.494 178.943 177.584 -0.224 0.000 1.177 50 A CA 1.923 53.866 52.037 -0.156 0.000 0.636 50 A CB -0.617 18.254 19.000 -0.216 0.000 0.815 50 A HN 0.758 nan 8.150 nan 0.000 0.449 51 E N 0.055 120.068 120.200 -0.313 0.000 2.511 51 E HA 0.040 4.320 4.350 -0.116 0.000 0.196 51 E C 0.689 177.225 176.600 -0.106 0.000 1.066 51 E CA 0.805 57.045 56.400 -0.266 0.000 0.871 51 E CB -0.421 29.097 29.700 -0.302 0.000 0.863 51 E HN 0.403 nan 8.360 nan 0.000 0.520 52 S N 0.449 116.104 115.700 -0.074 0.000 2.663 52 S HA 0.184 4.585 4.470 -0.116 0.000 0.243 52 S C 0.280 174.908 174.600 0.046 0.000 1.009 52 S CA -0.522 57.713 58.200 0.059 0.000 0.988 52 S CB 0.478 63.761 63.200 0.139 0.000 0.896 52 S HN 0.102 nan 8.310 nan 0.000 0.502 53 R N 1.090 121.488 120.500 -0.171 0.000 2.346 53 R HA 0.547 4.817 4.340 -0.116 0.000 0.311 53 R C -1.696 174.443 176.300 -0.268 0.000 0.983 53 R CA -0.232 55.832 56.100 -0.060 0.000 0.880 53 R CB 0.590 30.879 30.300 -0.019 0.000 1.100 53 R HN 0.119 nan 8.270 nan 0.000 0.453 54 Y N 1.593 121.996 120.300 0.171 0.000 2.545 54 Y HA 0.363 4.844 4.550 -0.114 0.000 0.348 54 Y C -0.308 175.603 175.900 0.019 0.000 1.002 54 Y CA -1.057 57.096 58.100 0.089 0.000 1.039 54 Y CB 1.714 40.198 38.460 0.040 0.000 1.271 54 Y HN 0.161 nan 8.280 nan 0.000 0.467 55 V N 3.896 123.889 119.914 0.131 0.000 2.686 55 V HA 0.321 4.372 4.120 -0.116 0.000 0.295 55 V C -0.295 175.793 176.094 -0.010 0.000 1.055 55 V CA -0.338 61.987 62.300 0.041 0.000 1.050 55 V CB 0.793 32.627 31.823 0.018 0.000 0.984 55 V HN 0.579 nan 8.190 nan 0.000 0.482 56 L N 2.948 124.149 121.223 -0.037 0.000 2.341 56 L HA 1.004 5.275 4.340 -0.116 0.000 0.267 56 L C -0.442 176.398 176.870 -0.049 0.000 1.009 56 L CA -0.162 54.637 54.840 -0.069 0.000 0.819 56 L CB 2.288 44.236 42.059 -0.185 0.000 1.323 56 L HN 0.533 nan 8.230 nan 0.000 0.425 57 T N 0.501 115.056 114.554 0.002 0.000 2.956 57 T HA 0.880 5.161 4.350 -0.116 0.000 0.312 57 T C -0.554 174.198 174.700 0.086 0.000 1.151 57 T CA 0.120 62.231 62.100 0.019 0.000 1.024 57 T CB 1.436 70.313 68.868 0.015 0.000 1.140 57 T HN 1.322 nan 8.240 nan 0.000 0.473 58 G N 2.570 111.424 108.800 0.090 0.000 2.682 58 G HA2 0.741 4.632 3.960 -0.116 0.000 0.303 58 G HA3 0.741 4.632 3.960 -0.116 0.000 0.303 58 G C -1.968 173.014 174.900 0.136 0.000 1.341 58 G CA -0.775 44.417 45.100 0.154 0.000 0.784 58 G HN 0.682 nan 8.290 nan 0.000 0.497 59 R N -1.022 119.578 120.500 0.167 0.000 2.771 59 R HA 0.592 4.862 4.340 -0.116 0.000 0.274 59 R C -1.580 174.865 176.300 0.242 0.000 0.987 59 R CA -0.670 55.524 56.100 0.157 0.000 0.908 59 R CB 1.723 32.066 30.300 0.072 0.000 1.213 59 R HN 0.846 nan 8.270 nan 0.000 0.468 60 Y N -2.175 118.149 120.300 0.041 0.000 2.609 60 Y HA 0.459 4.939 4.550 -0.116 0.000 0.342 60 Y C -0.716 175.205 175.900 0.036 0.000 1.058 60 Y CA -1.663 56.464 58.100 0.045 0.000 1.055 60 Y CB 0.974 39.452 38.460 0.030 0.000 1.292 60 Y HN 0.411 nan 8.280 nan 0.000 0.476 61 D N 1.337 121.726 120.400 -0.018 0.000 2.344 61 D HA 0.112 4.682 4.640 -0.116 0.000 0.253 61 D C 0.625 176.819 176.300 -0.178 0.000 1.255 61 D CA 0.430 54.371 54.000 -0.098 0.000 0.894 61 D CB 0.785 41.611 40.800 0.043 0.000 1.067 61 D HN 0.683 nan 8.370 nan 0.000 0.492 62 S N 2.286 117.757 115.700 -0.381 0.000 2.650 62 S HA 0.254 4.655 4.470 -0.116 0.000 0.219 62 S C 0.738 175.314 174.600 -0.039 0.000 0.960 62 S CA -0.156 57.890 58.200 -0.258 0.000 0.925 62 S CB 0.201 63.204 63.200 -0.328 0.000 0.775 62 S HN 0.462 nan 8.310 nan 0.000 0.525 63 A N 2.139 124.951 122.820 -0.013 0.000 3.422 63 A HA 0.550 4.801 4.320 -0.116 0.000 0.271 63 A C -2.683 174.925 177.584 0.040 0.000 1.104 63 A CA -1.149 50.900 52.037 0.021 0.000 0.899 63 A CB 0.369 19.370 19.000 0.003 0.000 1.309 63 A HN 0.371 nan 8.150 nan 0.000 0.580 64 P HA 0.416 nan 4.420 nan 0.000 0.273 64 P C 0.604 177.942 177.300 0.064 0.000 1.250 64 P CA 0.093 63.241 63.100 0.080 0.000 0.793 64 P CB 0.711 32.485 31.700 0.123 0.000 1.011 65 A N 0.904 123.758 122.820 0.057 0.000 2.387 65 A HA 0.295 4.545 4.320 -0.116 0.000 0.251 65 A C 1.132 178.746 177.584 0.050 0.000 1.113 65 A CA 0.756 52.821 52.037 0.046 0.000 0.794 65 A CB -0.781 18.244 19.000 0.040 0.000 1.069 65 A HN 0.646 nan 8.150 nan 0.000 0.506 66 T N -2.362 112.216 114.554 0.040 0.000 3.040 66 T HA 0.140 4.420 4.350 -0.116 0.000 0.266 66 T C 0.288 175.009 174.700 0.034 0.000 1.005 66 T CA 0.543 62.666 62.100 0.040 0.000 0.906 66 T CB -0.162 68.727 68.868 0.035 0.000 1.082 66 T HN 0.704 nan 8.240 nan 0.000 0.531 67 D N 1.917 122.336 120.400 0.031 0.000 2.371 67 D HA 0.227 4.798 4.640 -0.116 0.000 0.234 67 D C 1.680 177.995 176.300 0.026 0.000 1.049 67 D CA 0.594 54.610 54.000 0.026 0.000 0.907 67 D CB -0.871 39.943 40.800 0.023 0.000 0.891 67 D HN 0.541 nan 8.370 nan 0.000 0.531 68 G N -1.009 107.809 108.800 0.030 0.000 2.141 68 G HA2 -0.260 3.631 3.960 -0.116 0.000 0.231 68 G HA3 -0.260 3.631 3.960 -0.116 0.000 0.231 68 G C 0.330 175.246 174.900 0.027 0.000 0.984 68 G CA 0.121 45.237 45.100 0.027 0.000 0.660 68 G HN 0.419 nan 8.290 nan 0.000 0.525 69 S N -0.019 115.702 115.700 0.035 0.000 2.614 69 S HA 0.613 5.014 4.470 -0.116 0.000 0.265 69 S C 1.157 175.787 174.600 0.049 0.000 1.303 69 S CA 0.180 58.403 58.200 0.038 0.000 1.000 69 S CB 1.284 64.509 63.200 0.042 0.000 0.935 69 S HN 1.218 nan 8.310 nan 0.000 0.551 70 G N 0.369 109.199 108.800 0.051 0.000 2.580 70 G HA2 0.443 4.334 3.960 -0.116 0.000 0.278 70 G HA3 0.443 4.334 3.960 -0.116 0.000 0.278 70 G C -0.775 174.198 174.900 0.121 0.000 1.212 70 G CA -0.477 44.663 45.100 0.067 0.000 0.939 70 G HN 0.567 nan 8.290 nan 0.000 0.513 71 T N 0.849 115.518 114.554 0.193 0.000 2.753 71 T HA 0.547 4.828 4.350 -0.116 0.000 0.297 71 T C 0.554 175.388 174.700 0.223 0.000 0.981 71 T CA -0.034 62.211 62.100 0.242 0.000 0.956 71 T CB 1.040 70.127 68.868 0.366 0.000 0.936 71 T HN 0.797 nan 8.240 nan 0.000 0.463 72 A N 4.088 127.011 122.820 0.172 0.000 2.425 72 A HA 0.692 4.943 4.320 -0.116 0.000 0.249 72 A C -0.194 177.504 177.584 0.190 0.000 1.084 72 A CA -0.314 51.815 52.037 0.153 0.000 0.781 72 A CB -0.265 18.798 19.000 0.105 0.000 1.019 72 A HN 0.810 nan 8.150 nan 0.000 0.490 73 L N -0.739 120.598 121.223 0.190 0.000 2.630 73 L HA 1.034 5.304 4.340 -0.116 0.000 0.258 73 L C -0.116 176.871 176.870 0.194 0.000 1.072 73 L CA -0.141 54.837 54.840 0.229 0.000 0.885 73 L CB 1.186 43.412 42.059 0.277 0.000 1.502 73 L HN 1.183 nan 8.230 nan 0.000 0.406 74 G N -1.349 107.592 108.800 0.236 0.000 2.703 74 G HA2 0.632 4.523 3.960 -0.116 0.000 0.294 74 G HA3 0.632 4.523 3.960 -0.116 0.000 0.294 74 G C -2.478 172.591 174.900 0.282 0.000 1.451 74 G CA -0.129 45.064 45.100 0.156 0.000 0.869 74 G HN 1.441 nan 8.290 nan 0.000 0.516 75 W N -0.240 121.092 121.300 0.053 0.000 3.074 75 W HA 0.815 5.407 4.660 -0.113 0.000 0.332 75 W C -1.117 175.464 176.519 0.103 0.000 1.253 75 W CA -1.269 56.071 57.345 -0.007 0.000 1.180 75 W CB 1.016 30.366 29.460 -0.183 0.000 1.445 75 W HN 0.602 nan 8.180 nan 0.000 0.573 76 T N 1.772 116.477 114.554 0.252 0.000 2.876 76 T HA 0.642 4.923 4.350 -0.116 0.000 0.289 76 T C -1.483 173.285 174.700 0.113 0.000 1.014 76 T CA -0.644 61.539 62.100 0.138 0.000 0.986 76 T CB 1.880 70.769 68.868 0.036 0.000 1.021 76 T HN 0.447 nan 8.240 nan 0.000 0.458 77 V N 2.087 121.987 119.914 -0.023 0.000 2.483 77 V HA 0.732 4.782 4.120 -0.116 0.000 0.297 77 V C -0.159 175.576 176.094 -0.599 0.000 1.027 77 V CA -0.959 61.114 62.300 -0.378 0.000 0.855 77 V CB 1.602 32.958 31.823 -0.778 0.000 0.995 77 V HN 1.105 nan 8.190 nan 0.000 0.424 78 A N 4.274 126.822 122.820 -0.454 0.000 2.260 78 A HA 0.577 4.827 4.320 -0.116 0.000 0.308 78 A C -0.626 176.691 177.584 -0.445 0.000 1.254 78 A CA -0.441 51.374 52.037 -0.370 0.000 0.874 78 A CB 0.187 19.110 19.000 -0.129 0.000 1.153 78 A HN 0.918 nan 8.150 nan 0.000 0.527 79 W N 2.833 124.042 121.300 -0.152 0.000 1.395 79 W HA 0.356 4.946 4.660 -0.116 0.000 0.451 79 W C 0.745 177.288 176.519 0.039 0.000 0.619 79 W CA -0.013 57.156 57.345 -0.293 0.000 2.212 79 W CB 0.062 29.286 29.460 -0.393 0.000 1.537 79 W HN 0.631 nan 8.180 nan 0.000 0.275 80 K N 3.000 123.592 120.400 0.320 0.000 2.471 80 K HA 0.282 4.532 4.320 -0.116 0.000 0.252 80 K C -0.441 176.328 176.600 0.282 0.000 0.938 80 K CA -0.568 55.880 56.287 0.268 0.000 0.796 80 K CB 0.942 33.503 32.500 0.102 0.000 1.161 80 K HN 0.206 nan 8.250 nan 0.000 0.425 81 N N 1.592 120.403 118.700 0.185 0.000 3.283 81 N HA 0.184 4.855 4.740 -0.116 0.000 0.338 81 N C 0.168 175.634 175.510 -0.074 0.000 1.517 81 N CA -0.785 52.275 53.050 0.016 0.000 0.733 81 N CB 0.011 38.420 38.487 -0.131 0.000 1.797 81 N HN 0.583 nan 8.380 nan 0.000 0.637 82 N N -0.998 117.555 118.700 -0.245 0.000 2.430 82 N HA -0.140 4.530 4.740 -0.116 0.000 0.186 82 N C 0.065 175.176 175.510 -0.665 0.000 1.032 82 N CA 1.358 54.080 53.050 -0.546 0.000 0.893 82 N CB -0.066 37.885 38.487 -0.893 0.000 0.957 82 N HN 0.505 nan 8.380 nan 0.000 0.442 83 Y N 0.196 120.484 120.300 -0.020 0.000 2.423 83 Y HA 0.275 4.755 4.550 -0.116 0.000 0.257 83 Y C 0.543 176.451 175.900 0.012 0.000 1.087 83 Y CA -0.562 57.532 58.100 -0.009 0.000 1.258 83 Y CB 0.695 39.140 38.460 -0.025 0.000 1.237 83 Y HN -0.008 nan 8.280 nan 0.000 0.517 84 R N -0.801 119.788 120.500 0.148 0.000 2.712 84 R HA 0.480 4.751 4.340 -0.116 0.000 0.272 84 R C -1.926 174.437 176.300 0.105 0.000 1.032 84 R CA -0.925 55.248 56.100 0.121 0.000 0.874 84 R CB 0.681 31.072 30.300 0.152 0.000 1.256 84 R HN -0.157 nan 8.270 nan 0.000 0.468 85 N N -0.138 118.569 118.700 0.011 0.000 2.500 85 N HA 0.416 5.087 4.740 -0.116 0.000 0.291 85 N C -1.024 174.324 175.510 -0.271 0.000 1.092 85 N CA -0.353 52.621 53.050 -0.127 0.000 0.890 85 N CB 2.299 40.620 38.487 -0.276 0.000 1.466 85 N HN 0.787 nan 8.380 nan 0.000 0.507 86 A N 2.281 125.035 122.820 -0.109 0.000 2.275 86 A HA 0.158 4.408 4.320 -0.116 0.000 0.212 86 A C 0.028 177.603 177.584 -0.014 0.000 1.201 86 A CA 0.081 52.075 52.037 -0.072 0.000 0.843 86 A CB -0.514 18.474 19.000 -0.020 0.000 0.873 86 A HN 0.803 nan 8.150 nan 0.000 0.492 87 H N 0.439 119.564 119.070 0.092 0.000 2.677 87 H HA -0.152 4.334 4.556 -0.116 0.000 0.321 87 H C 0.008 175.374 175.328 0.062 0.000 1.171 87 H CA 0.919 57.004 56.048 0.063 0.000 1.139 87 H CB -2.175 27.608 29.762 0.035 0.000 1.515 87 H HN 0.788 nan 8.280 nan 0.000 0.423 88 S N -1.764 114.041 115.700 0.174 0.000 2.588 88 S HA 0.913 5.313 4.470 -0.116 0.000 0.269 88 S C -0.690 174.034 174.600 0.207 0.000 1.157 88 S CA -0.499 57.805 58.200 0.173 0.000 0.824 88 S CB 3.096 66.385 63.200 0.148 0.000 1.126 88 S HN 0.910 nan 8.310 nan 0.000 0.464 89 A N 0.734 123.633 122.820 0.132 0.000 2.488 89 A HA 0.830 5.081 4.320 -0.116 0.000 0.298 89 A C -0.631 176.938 177.584 -0.024 0.000 1.044 89 A CA -0.672 51.355 52.037 -0.017 0.000 0.693 89 A CB 1.746 20.712 19.000 -0.057 0.000 1.272 89 A HN 0.794 nan 8.150 nan 0.000 0.402 90 T N 2.009 116.477 114.554 -0.144 0.000 2.829 90 T HA 0.723 5.004 4.350 -0.116 0.000 0.280 90 T C -0.059 174.407 174.700 -0.389 0.000 0.999 90 T CA -0.050 61.854 62.100 -0.327 0.000 0.983 90 T CB 1.386 69.896 68.868 -0.597 0.000 0.968 90 T HN 1.024 nan 8.240 nan 0.000 0.446 91 T N 0.425 114.747 114.554 -0.386 0.000 2.829 91 T HA 0.641 4.922 4.350 -0.116 0.000 0.280 91 T C -0.950 173.541 174.700 -0.350 0.000 0.999 91 T CA -0.875 61.084 62.100 -0.234 0.000 0.983 91 T CB 1.122 69.919 68.868 -0.119 0.000 0.968 91 T HN 0.546 nan 8.240 nan 0.000 0.446 92 W N 1.411 122.374 121.300 -0.562 0.000 2.573 92 W HA 0.596 5.190 4.660 -0.110 0.000 0.326 92 W C -0.018 176.217 176.519 -0.473 0.000 1.049 92 W CA -0.972 56.029 57.345 -0.573 0.000 1.220 92 W CB 2.340 31.100 29.460 -1.167 0.000 1.373 92 W HN 0.690 nan 8.180 nan 0.000 0.507 93 S N 1.615 117.297 115.700 -0.029 0.000 2.561 93 S HA 0.856 5.257 4.470 -0.116 0.000 0.303 93 S C -0.181 174.451 174.600 0.054 0.000 1.110 93 S CA -0.050 58.149 58.200 -0.003 0.000 1.034 93 S CB 1.213 64.411 63.200 -0.004 0.000 1.010 93 S HN 0.772 nan 8.310 nan 0.000 0.482 94 G N 2.844 111.693 108.800 0.083 0.000 2.435 94 G HA2 0.548 4.438 3.960 -0.116 0.000 0.296 94 G HA3 0.548 4.438 3.960 -0.116 0.000 0.296 94 G C -2.221 172.766 174.900 0.145 0.000 1.240 94 G CA -0.733 44.442 45.100 0.124 0.000 0.872 94 G HN 0.830 nan 8.290 nan 0.000 0.480 95 Q N -1.227 118.668 119.800 0.159 0.000 2.377 95 Q HA 0.572 4.843 4.340 -0.116 0.000 0.279 95 Q C -1.921 174.185 176.000 0.177 0.000 1.049 95 Q CA -1.057 54.845 55.803 0.165 0.000 0.825 95 Q CB 2.746 31.557 28.738 0.121 0.000 1.401 95 Q HN 0.706 nan 8.270 nan 0.000 0.404 96 Y N 1.660 121.999 120.300 0.065 0.000 2.336 96 Y HA 0.489 4.969 4.550 -0.116 0.000 0.335 96 Y C -1.316 174.630 175.900 0.076 0.000 1.046 96 Y CA -0.532 57.589 58.100 0.035 0.000 1.198 96 Y CB 1.162 39.625 38.460 0.006 0.000 1.182 96 Y HN 0.486 nan 8.280 nan 0.000 0.502 97 V N 7.950 127.531 119.914 -0.556 0.000 2.326 97 V HA 0.471 4.521 4.120 -0.116 0.000 0.281 97 V C 0.727 176.424 176.094 -0.662 0.000 1.015 97 V CA -0.381 61.627 62.300 -0.486 0.000 0.823 97 V CB 0.606 32.333 31.823 -0.160 0.000 1.009 97 V HN 1.068 nan 8.190 nan 0.000 0.436 98 G N 2.644 111.005 108.800 -0.730 0.000 2.553 98 G HA2 0.703 4.593 3.960 -0.116 0.000 0.278 98 G HA3 0.703 4.593 3.960 -0.116 0.000 0.278 98 G C 0.415 175.264 174.900 -0.084 0.000 1.349 98 G CA 0.424 45.338 45.100 -0.309 0.000 1.037 98 G HN 1.465 nan 8.290 nan 0.000 0.508 99 G N -1.982 106.826 108.800 0.013 0.000 2.297 99 G HA2 0.399 4.289 3.960 -0.116 0.000 0.209 99 G HA3 0.399 4.289 3.960 -0.116 0.000 0.209 99 G C 0.909 175.830 174.900 0.034 0.000 1.267 99 G CA 0.747 45.860 45.100 0.021 0.000 1.127 99 G HN 1.608 nan 8.290 nan 0.000 0.498 100 A N -0.490 122.346 122.820 0.026 0.000 1.878 100 A HA 0.453 4.703 4.320 -0.116 0.000 0.213 100 A C 1.467 179.070 177.584 0.032 0.000 1.192 100 A CA 2.287 54.339 52.037 0.024 0.000 0.619 100 A CB -0.239 18.771 19.000 0.018 0.000 0.837 100 A HN 1.150 nan 8.150 nan 0.000 0.446 101 E N 0.791 121.015 120.200 0.039 0.000 2.201 101 E HA 0.519 4.800 4.350 -0.116 0.000 0.272 101 E C -0.023 176.629 176.600 0.086 0.000 1.228 101 E CA -0.031 56.405 56.400 0.061 0.000 1.305 101 E CB -0.453 29.282 29.700 0.058 0.000 1.381 101 E HN 0.479 nan 8.360 nan 0.000 0.475 102 A N 3.309 126.194 122.820 0.108 0.000 2.565 102 A HA 0.267 4.518 4.320 -0.116 0.000 0.237 102 A C -0.008 177.775 177.584 0.330 0.000 1.053 102 A CA 0.420 52.567 52.037 0.184 0.000 0.755 102 A CB 0.247 19.422 19.000 0.292 0.000 0.980 102 A HN 0.628 nan 8.150 nan 0.000 0.506 103 R N 0.723 121.381 120.500 0.263 0.000 2.707 103 R HA 0.599 4.870 4.340 -0.116 0.000 0.272 103 R C -1.406 174.984 176.300 0.150 0.000 1.011 103 R CA -0.581 55.704 56.100 0.309 0.000 0.893 103 R CB 2.031 32.447 30.300 0.194 0.000 1.233 103 R HN 0.668 nan 8.270 nan 0.000 0.464 104 I N 2.295 122.941 120.570 0.127 0.000 2.355 104 I HA 0.308 4.408 4.170 -0.116 0.000 0.288 104 I C -0.653 175.631 176.117 0.277 0.000 0.999 104 I CA -0.813 60.556 61.300 0.114 0.000 1.163 104 I CB 1.466 39.434 38.000 -0.053 0.000 1.316 104 I HN 0.360 nan 8.210 nan 0.000 0.454 105 N N 5.162 123.993 118.700 0.219 0.000 2.426 105 N HA 0.441 5.112 4.740 -0.116 0.000 0.275 105 N C -0.306 175.351 175.510 0.246 0.000 1.019 105 N CA -0.206 52.976 53.050 0.220 0.000 0.941 105 N CB 2.049 40.619 38.487 0.139 0.000 1.123 105 N HN 0.635 nan 8.380 nan 0.000 0.486 106 T N -1.214 113.521 114.554 0.302 0.000 2.901 106 T HA 0.468 4.748 4.350 -0.116 0.000 0.293 106 T C -0.611 174.242 174.700 0.255 0.000 1.084 106 T CA -0.907 61.371 62.100 0.298 0.000 1.008 106 T CB 2.179 71.323 68.868 0.459 0.000 1.170 106 T HN 0.260 nan 8.240 nan 0.000 0.509 107 Q N 0.911 120.806 119.800 0.158 0.000 2.345 107 Q HA 0.517 4.787 4.340 -0.116 0.000 0.268 107 Q C -1.093 174.915 176.000 0.013 0.000 1.054 107 Q CA -0.945 54.879 55.803 0.034 0.000 0.835 107 Q CB 2.458 31.168 28.738 -0.047 0.000 1.339 107 Q HN 0.843 nan 8.270 nan 0.000 0.447 108 W N 1.944 123.150 121.300 -0.157 0.000 2.962 108 W HA 0.728 5.319 4.660 -0.115 0.000 0.341 108 W C -2.033 174.304 176.519 -0.303 0.000 1.155 108 W CA -1.030 56.084 57.345 -0.386 0.000 1.165 108 W CB 0.678 29.659 29.460 -0.799 0.000 1.435 108 W HN 0.427 nan 8.180 nan 0.000 0.546 109 L N 3.451 124.689 121.223 0.024 0.000 2.385 109 L HA 0.508 4.779 4.340 -0.116 0.000 0.273 109 L C -0.937 175.985 176.870 0.087 0.000 0.990 109 L CA -1.093 53.763 54.840 0.027 0.000 0.821 109 L CB 1.896 43.921 42.059 -0.057 0.000 1.279 109 L HN 0.298 nan 8.230 nan 0.000 0.412 110 L N 2.489 123.812 121.223 0.166 0.000 2.349 110 L HA 0.647 4.918 4.340 -0.116 0.000 0.278 110 L C -0.594 176.295 176.870 0.032 0.000 0.996 110 L CA 0.200 55.079 54.840 0.065 0.000 0.825 110 L CB 1.801 43.896 42.059 0.060 0.000 1.243 110 L HN 0.484 nan 8.230 nan 0.000 0.412 111 T N 3.207 117.766 114.554 0.008 0.000 2.797 111 T HA 0.584 4.865 4.350 -0.116 0.000 0.279 111 T C -0.204 174.504 174.700 0.012 0.000 0.991 111 T CA -0.409 61.690 62.100 -0.002 0.000 0.979 111 T CB 1.203 70.065 68.868 -0.010 0.000 0.943 111 T HN 0.669 nan 8.240 nan 0.000 0.444 112 S N 1.605 117.303 115.700 -0.005 0.000 2.541 112 S HA 0.611 5.012 4.470 -0.116 0.000 0.283 112 S C 0.779 175.378 174.600 -0.001 0.000 1.196 112 S CA -0.895 57.309 58.200 0.007 0.000 1.062 112 S CB 1.294 64.482 63.200 -0.020 0.000 1.009 112 S HN 0.907 nan 8.310 nan 0.000 0.502 113 G N 1.951 110.765 108.800 0.023 0.000 2.378 113 G HA2 0.465 4.355 3.960 -0.116 0.000 0.255 113 G HA3 0.465 4.355 3.960 -0.116 0.000 0.255 113 G C 0.036 174.918 174.900 -0.031 0.000 1.270 113 G CA -0.216 44.881 45.100 -0.004 0.000 0.876 113 G HN 0.729 nan 8.290 nan 0.000 0.521 114 T N -1.253 113.276 114.554 -0.043 0.000 2.864 114 T HA 0.701 4.982 4.350 -0.116 0.000 0.299 114 T C 0.305 174.982 174.700 -0.039 0.000 1.166 114 T CA -0.290 61.778 62.100 -0.053 0.000 1.007 114 T CB 1.467 70.288 68.868 -0.078 0.000 1.219 114 T HN 0.797 nan 8.240 nan 0.000 0.506 115 T N -0.286 114.248 114.554 -0.033 0.000 2.828 115 T HA 0.337 4.618 4.350 -0.116 0.000 0.290 115 T C 1.141 175.840 174.700 -0.002 0.000 1.019 115 T CA -0.443 61.648 62.100 -0.015 0.000 1.031 115 T CB 0.538 69.402 68.868 -0.006 0.000 1.001 115 T HN 0.739 nan 8.240 nan 0.000 0.531 116 E N 0.870 121.076 120.200 0.011 0.000 2.097 116 E HA -0.142 4.139 4.350 -0.116 0.000 0.196 116 E C 2.437 179.072 176.600 0.057 0.000 1.000 116 E CA 1.334 57.750 56.400 0.028 0.000 0.804 116 E CB -0.533 29.182 29.700 0.025 0.000 0.740 116 E HN 0.794 nan 8.360 nan 0.000 0.454 117 A N 1.284 124.141 122.820 0.062 0.000 1.978 117 A HA -0.189 4.061 4.320 -0.116 0.000 0.220 117 A C 1.663 179.346 177.584 0.166 0.000 1.170 117 A CA 1.492 53.592 52.037 0.104 0.000 0.636 117 A CB -0.203 18.844 19.000 0.079 0.000 0.810 117 A HN 0.125 nan 8.150 nan 0.000 0.448 118 N N -0.802 117.935 118.700 0.061 0.000 2.230 118 N HA 0.268 4.939 4.740 -0.116 0.000 0.202 118 N C 1.399 176.786 175.510 -0.205 0.000 1.119 118 N CA 0.745 53.753 53.050 -0.070 0.000 0.851 118 N CB 0.128 38.554 38.487 -0.102 0.000 0.990 118 N HN 0.422 nan 8.380 nan 0.000 0.497 119 A N 1.282 124.077 122.820 -0.041 0.000 1.978 119 A HA -0.138 4.113 4.320 -0.116 0.000 0.220 119 A C 1.930 179.481 177.584 -0.056 0.000 1.170 119 A CA 0.987 52.998 52.037 -0.043 0.000 0.636 119 A CB -0.977 18.041 19.000 0.029 0.000 0.810 119 A HN 0.645 nan 8.150 nan 0.000 0.448 120 W N 1.246 122.542 121.300 -0.007 0.000 2.387 120 W HA -0.146 4.509 4.660 -0.008 0.000 0.272 120 W C 0.886 177.399 176.519 -0.009 0.000 1.224 120 W CA 1.303 58.643 57.345 -0.009 0.000 1.210 120 W CB -0.465 28.990 29.460 -0.009 0.000 1.125 120 W HN 0.510 nan 8.180 nan 0.000 0.572 121 K N 1.388 121.266 120.400 -0.870 0.000 2.593 121 K HA 0.242 4.492 4.320 -0.116 0.000 0.208 121 K C 1.193 177.529 176.600 -0.440 0.000 1.051 121 K CA 0.582 56.352 56.287 -0.862 0.000 1.111 121 K CB -0.041 31.510 32.500 -1.581 0.000 0.849 121 K HN -0.011 nan 8.250 nan 0.000 0.479 122 S N -0.323 115.219 115.700 -0.264 0.000 2.501 122 S HA 0.021 4.421 4.470 -0.116 0.000 0.220 122 S C 0.378 174.919 174.600 -0.097 0.000 0.997 122 S CA 0.025 58.130 58.200 -0.158 0.000 0.919 122 S CB -0.030 63.108 63.200 -0.102 0.000 0.778 122 S HN 0.210 nan 8.310 nan 0.000 0.523 123 T N 2.465 116.970 114.554 -0.082 0.000 2.847 123 T HA 0.569 4.849 4.350 -0.116 0.000 0.291 123 T C -0.699 173.977 174.700 -0.040 0.000 0.998 123 T CA -0.566 61.507 62.100 -0.045 0.000 0.967 123 T CB 1.448 70.294 68.868 -0.037 0.000 0.954 123 T HN 0.187 nan 8.240 nan 0.000 0.441 124 L N 2.857 124.078 121.223 -0.003 0.000 2.379 124 L HA 0.796 5.066 4.340 -0.116 0.000 0.269 124 L C -0.069 176.736 176.870 -0.109 0.000 1.084 124 L CA -0.899 53.939 54.840 -0.003 0.000 0.802 124 L CB 1.489 43.626 42.059 0.130 0.000 1.175 124 L HN 0.336 nan 8.230 nan 0.000 0.448 125 V N 1.323 121.052 119.914 -0.308 0.000 2.823 125 V HA 0.989 5.040 4.120 -0.116 0.000 0.312 125 V C -0.174 175.281 176.094 -1.066 0.000 1.072 125 V CA 0.189 62.113 62.300 -0.627 0.000 0.937 125 V CB 1.839 33.445 31.823 -0.362 0.000 1.013 125 V HN 0.868 nan 8.190 nan 0.000 0.430 126 G N 3.672 111.398 108.800 -1.791 0.000 2.570 126 G HA2 0.662 4.553 3.960 -0.116 0.000 0.310 126 G HA3 0.662 4.553 3.960 -0.116 0.000 0.310 126 G C -1.549 172.662 174.900 -1.148 0.000 1.266 126 G CA -0.065 44.166 45.100 -1.449 0.000 0.825 126 G HN 1.521 nan 8.290 nan 0.000 0.483 127 H N -1.634 117.187 119.070 -0.415 0.000 2.980 127 H HA 0.848 5.334 4.556 -0.117 0.000 0.367 127 H C -1.899 173.646 175.328 0.362 0.000 1.206 127 H CA -0.908 55.134 56.048 -0.011 0.000 1.126 127 H CB 2.885 32.628 29.762 -0.032 0.000 1.838 127 H HN 0.427 nan 8.280 nan 0.000 0.552 128 D N 0.218 120.889 120.400 0.451 0.000 2.753 128 D HA 0.410 4.981 4.640 -0.116 0.000 0.224 128 D C -1.033 175.367 176.300 0.168 0.000 1.213 128 D CA -0.400 53.751 54.000 0.253 0.000 0.833 128 D CB 2.901 43.854 40.800 0.254 0.000 1.607 128 D HN 0.683 nan 8.370 nan 0.000 0.463 129 T N 1.803 116.355 114.554 -0.002 0.000 2.848 129 T HA 0.563 4.844 4.350 -0.116 0.000 0.285 129 T C -0.754 173.925 174.700 -0.036 0.000 0.995 129 T CA -0.401 61.744 62.100 0.074 0.000 0.970 129 T CB 0.489 69.439 68.868 0.136 0.000 0.976 129 T HN 0.086 nan 8.240 nan 0.000 0.441 130 F N 2.082 122.213 119.950 0.301 0.000 2.508 130 F HA 0.658 5.116 4.527 -0.116 0.000 0.325 130 F C 1.002 177.080 175.800 0.464 0.000 1.090 130 F CA -0.688 57.525 58.000 0.356 0.000 0.945 130 F CB 2.153 41.351 39.000 0.330 0.000 1.156 130 F HN 0.565 nan 8.300 nan 0.000 0.463 131 T N -1.717 113.238 114.554 0.668 0.000 2.888 131 T HA 0.426 4.707 4.350 -0.116 0.000 0.288 131 T C 0.362 175.268 174.700 0.343 0.000 1.063 131 T CA -0.976 61.451 62.100 0.545 0.000 1.010 131 T CB 2.179 71.228 68.868 0.301 0.000 1.214 131 T HN 0.565 nan 8.240 nan 0.000 0.533 132 K N -0.133 120.250 120.400 -0.028 0.000 2.400 132 K HA 0.263 4.513 4.320 -0.116 0.000 0.194 132 K C 0.690 177.289 176.600 -0.002 0.000 1.033 132 K CA 0.229 56.315 56.287 -0.336 0.000 1.021 132 K CB 0.088 32.257 32.500 -0.551 0.000 0.808 132 K HN 0.585 nan 8.250 nan 0.000 0.505 133 V N 0.000 119.957 119.914 0.072 0.000 2.409 133 V HA 0.000 4.051 4.120 -0.116 0.000 0.244 133 V CA 0.000 62.305 62.300 0.008 0.000 1.235 133 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556