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 1swo_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAFKSTLV 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 2.149 3.960 -3.018 0.000 0.244 16 G C 0.000 174.751 174.900 -0.248 0.000 0.946 16 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 17 I N 1.543 121.879 120.570 -0.390 0.000 2.731 17 I HA 0.074 2.433 4.170 -3.018 0.000 0.260 17 I C 1.115 177.164 176.117 -0.114 0.000 1.138 17 I CA 0.708 61.816 61.300 -0.319 0.000 1.461 17 I CB 0.058 37.708 38.000 -0.583 0.000 1.128 17 I HN -0.052 nan 8.210 nan 0.000 0.438 18 T N 2.165 116.590 114.554 -0.215 0.000 2.866 18 T HA 0.366 2.905 4.350 -3.018 0.000 0.293 18 T C 0.313 174.887 174.700 -0.209 0.000 1.005 18 T CA 0.910 62.883 62.100 -0.211 0.000 1.162 18 T CB 0.404 69.162 68.868 -0.183 0.000 0.968 18 T HN 0.669 nan 8.240 nan 0.000 0.530 19 G N 2.618 111.255 108.800 -0.271 0.000 2.339 19 G HA2 0.304 2.453 3.960 -3.018 0.000 0.275 19 G HA3 0.304 2.453 3.960 -3.018 0.000 0.275 19 G C -1.008 173.621 174.900 -0.451 0.000 1.323 19 G CA -0.916 43.972 45.100 -0.353 0.000 0.927 19 G HN 0.662 nan 8.290 nan 0.000 0.486 20 T N 0.534 114.766 114.554 -0.536 0.000 2.794 20 T HA 0.637 3.176 4.350 -3.018 0.000 0.280 20 T C -1.264 172.988 174.700 -0.746 0.000 0.987 20 T CA 0.156 61.923 62.100 -0.556 0.000 0.993 20 T CB 1.018 69.622 68.868 -0.440 0.000 0.939 20 T HN 0.465 nan 8.240 nan 0.000 0.449 21 W N 1.876 122.805 121.300 -0.619 0.000 2.936 21 W HA 0.625 3.473 4.660 -3.019 0.000 0.338 21 W C -1.337 175.000 176.519 -0.303 0.000 1.121 21 W CA -0.932 56.222 57.345 -0.319 0.000 1.209 21 W CB 1.305 30.736 29.460 -0.048 0.000 1.420 21 W HN 0.566 nan 8.180 nan 0.000 0.516 22 Y N 2.601 123.221 120.300 0.533 0.000 2.425 22 Y HA 0.339 3.078 4.550 -3.019 0.000 0.344 22 Y C 0.449 176.590 175.900 0.401 0.000 0.969 22 Y CA -1.280 57.053 58.100 0.387 0.000 1.052 22 Y CB 1.272 39.849 38.460 0.195 0.000 1.215 22 Y HN 0.399 nan 8.280 nan 0.000 0.451 23 N N 1.260 120.176 118.700 0.361 0.000 2.502 23 N HA 0.146 3.076 4.740 -3.018 0.000 0.280 23 N C -0.556 175.005 175.510 0.085 0.000 1.223 23 N CA -0.938 52.102 53.050 -0.016 0.000 0.966 23 N CB 0.752 38.982 38.487 -0.427 0.000 1.203 23 N HN 0.622 nan 8.380 nan 0.000 0.565 24 Q N 0.371 120.195 119.800 0.040 0.000 2.823 24 Q HA 0.276 2.805 4.340 -3.018 0.000 0.370 24 Q C -0.371 175.664 176.000 0.059 0.000 1.110 24 Q CA 0.038 55.881 55.803 0.066 0.000 0.990 24 Q CB -0.511 28.263 28.738 0.060 0.000 1.383 24 Q HN 0.648 nan 8.270 nan 0.000 0.430 25 L N -0.434 120.833 121.223 0.074 0.000 3.449 25 L HA 0.309 2.839 4.340 -3.018 0.000 0.347 25 L C 0.549 177.473 176.870 0.091 0.000 1.333 25 L CA -0.068 54.815 54.840 0.071 0.000 0.905 25 L CB 0.665 42.762 42.059 0.063 0.000 1.348 25 L HN 0.545 nan 8.230 nan 0.000 0.611 26 G N 0.034 108.897 108.800 0.106 0.000 2.148 26 G HA2 -0.260 1.890 3.960 -3.018 0.000 0.254 26 G HA3 -0.260 1.890 3.960 -3.018 0.000 0.254 26 G C 0.205 175.191 174.900 0.144 0.000 0.981 26 G CA 0.555 45.725 45.100 0.116 0.000 0.670 26 G HN 0.349 nan 8.290 nan 0.000 0.528 27 S N -0.363 115.438 115.700 0.169 0.000 2.617 27 S HA 0.797 3.456 4.470 -3.018 0.000 0.283 27 S C 0.133 174.785 174.600 0.087 0.000 1.189 27 S CA 0.056 58.330 58.200 0.123 0.000 1.036 27 S CB 1.817 65.142 63.200 0.209 0.000 1.014 27 S HN 0.398 nan 8.310 nan 0.000 0.522 28 T N 2.689 117.164 114.554 -0.131 0.000 2.881 28 T HA 0.497 3.036 4.350 -3.018 0.000 0.290 28 T C -1.558 172.950 174.700 -0.319 0.000 1.000 28 T CA -0.367 61.640 62.100 -0.154 0.000 0.978 28 T CB 0.706 69.522 68.868 -0.086 0.000 0.997 28 T HN 0.422 nan 8.240 nan 0.000 0.443 29 F N 4.828 124.524 119.950 -0.423 0.000 2.460 29 F HA 0.745 3.469 4.527 -3.005 0.000 0.341 29 F C -1.693 173.914 175.800 -0.323 0.000 1.130 29 F CA -1.783 55.950 58.000 -0.445 0.000 0.962 29 F CB 0.411 39.063 39.000 -0.580 0.000 1.171 29 F HN 0.378 nan 8.300 nan 0.000 0.436 30 I N 7.479 127.851 120.570 -0.331 0.000 2.355 30 I HA 0.531 2.891 4.170 -3.018 0.000 0.288 30 I C -0.803 175.029 176.117 -0.475 0.000 0.999 30 I CA -0.805 60.244 61.300 -0.417 0.000 1.163 30 I CB 1.587 39.439 38.000 -0.247 0.000 1.316 30 I HN 0.503 nan 8.210 nan 0.000 0.454 31 V N 5.312 124.837 119.914 -0.648 0.000 2.876 31 V HA 0.632 2.942 4.120 -3.018 0.000 0.312 31 V C -0.570 175.300 176.094 -0.373 0.000 1.085 31 V CA -0.044 61.917 62.300 -0.565 0.000 0.945 31 V CB 2.640 33.889 31.823 -0.957 0.000 1.017 31 V HN 0.744 nan 8.190 nan 0.000 0.428 32 T N 5.630 120.029 114.554 -0.258 0.000 2.779 32 T HA 0.711 3.251 4.350 -3.018 0.000 0.280 32 T C -0.244 174.347 174.700 -0.182 0.000 0.987 32 T CA 0.052 62.035 62.100 -0.194 0.000 0.966 32 T CB 1.381 70.172 68.868 -0.127 0.000 0.933 32 T HN 1.115 nan 8.240 nan 0.000 0.442 33 A N 2.928 125.616 122.820 -0.219 0.000 2.253 33 A HA 0.721 3.230 4.320 -3.018 0.000 0.316 33 A C 0.795 178.362 177.584 -0.029 0.000 1.327 33 A CA -0.655 51.233 52.037 -0.248 0.000 0.917 33 A CB 0.092 18.694 19.000 -0.664 0.000 1.162 33 A HN 0.931 nan 8.150 nan 0.000 0.535 34 G N 0.534 109.396 108.800 0.103 0.000 2.539 34 G HA2 0.466 2.616 3.960 -3.018 0.000 0.258 34 G HA3 0.466 2.616 3.960 -3.018 0.000 0.258 34 G C 1.019 176.012 174.900 0.155 0.000 1.202 34 G CA 0.097 45.258 45.100 0.101 0.000 0.851 34 G HN 1.263 nan 8.290 nan 0.000 0.556 35 A N 0.383 123.252 122.820 0.082 0.000 2.121 35 A HA -0.006 2.503 4.320 -3.018 0.000 0.218 35 A C 1.777 179.379 177.584 0.030 0.000 1.154 35 A CA 1.802 53.879 52.037 0.065 0.000 0.679 35 A CB -0.152 18.868 19.000 0.033 0.000 0.795 35 A HN 0.637 nan 8.150 nan 0.000 0.458 36 D N -2.115 118.302 120.400 0.028 0.000 2.340 36 D HA 0.246 3.075 4.640 -3.018 0.000 0.220 36 D C 1.146 177.417 176.300 -0.047 0.000 1.039 36 D CA 0.838 54.834 54.000 -0.007 0.000 0.866 36 D CB -0.525 40.279 40.800 0.007 0.000 0.913 36 D HN 0.712 nan 8.370 nan 0.000 0.523 37 G N -0.389 108.370 108.800 -0.068 0.000 2.157 37 G HA2 -0.110 2.039 3.960 -3.018 0.000 0.239 37 G HA3 -0.110 2.039 3.960 -3.018 0.000 0.239 37 G C 0.410 175.340 174.900 0.051 0.000 0.982 37 G CA 0.043 44.974 45.100 -0.282 0.000 0.650 37 G HN 0.790 nan 8.290 nan 0.000 0.527 38 A N -0.167 122.753 122.820 0.167 0.000 2.340 38 A HA 0.787 3.297 4.320 -3.018 0.000 0.268 38 A C -0.264 177.444 177.584 0.206 0.000 1.100 38 A CA -0.112 52.022 52.037 0.160 0.000 0.803 38 A CB 0.950 20.002 19.000 0.086 0.000 1.043 38 A HN 0.885 nan 8.150 nan 0.000 0.488 39 L N 2.255 123.567 121.223 0.149 0.000 2.325 39 L HA 0.614 3.144 4.340 -3.018 0.000 0.281 39 L C 0.362 177.243 176.870 0.019 0.000 1.004 39 L CA 0.354 55.230 54.840 0.060 0.000 0.823 39 L CB 1.631 43.744 42.059 0.091 0.000 1.236 39 L HN 0.896 nan 8.230 nan 0.000 0.415 40 T N 0.345 114.877 114.554 -0.037 0.000 2.900 40 T HA 1.001 3.540 4.350 -3.018 0.000 0.295 40 T C -0.129 174.521 174.700 -0.083 0.000 1.044 40 T CA -0.284 61.795 62.100 -0.036 0.000 0.995 40 T CB 2.297 71.151 68.868 -0.024 0.000 1.072 40 T HN 0.896 nan 8.240 nan 0.000 0.473 41 G N 0.556 109.319 108.800 -0.062 0.000 2.360 41 G HA2 0.508 2.658 3.960 -3.018 0.000 0.276 41 G HA3 0.508 2.658 3.960 -3.018 0.000 0.276 41 G C -1.422 173.460 174.900 -0.029 0.000 1.256 41 G CA -0.619 44.431 45.100 -0.083 0.000 0.890 41 G HN 0.872 nan 8.290 nan 0.000 0.486 42 T N 0.007 114.547 114.554 -0.023 0.000 2.886 42 T HA 0.572 3.111 4.350 -3.018 0.000 0.292 42 T C -1.859 172.903 174.700 0.103 0.000 1.012 42 T CA -0.149 61.974 62.100 0.038 0.000 0.982 42 T CB 1.721 70.588 68.868 -0.002 0.000 1.018 42 T HN 0.526 nan 8.240 nan 0.000 0.451 43 Y N 3.278 123.616 120.300 0.063 0.000 2.334 43 Y HA 0.398 3.160 4.550 -2.979 0.000 0.336 43 Y C -0.013 176.035 175.900 0.246 0.000 0.960 43 Y CA -0.807 57.366 58.100 0.122 0.000 1.164 43 Y CB 0.785 39.285 38.460 0.067 0.000 1.155 43 Y HN 0.559 nan 8.280 nan 0.000 0.478 44 E N 3.918 124.136 120.200 0.030 0.000 2.171 44 E HA 0.550 3.089 4.350 -3.018 0.000 0.271 44 E C -0.872 175.822 176.600 0.157 0.000 0.916 44 E CA -0.843 55.656 56.400 0.165 0.000 0.774 44 E CB 1.864 31.609 29.700 0.075 0.000 1.128 44 E HN 0.475 nan 8.360 nan 0.000 0.403 50 A N 1.330 124.113 122.820 -0.061 0.000 2.195 50 A HA 0.115 2.625 4.320 -3.018 0.000 0.210 50 A C 1.366 178.919 177.584 -0.052 0.000 1.165 50 A CA 0.562 52.572 52.037 -0.045 0.000 0.806 50 A CB -0.096 18.874 19.000 -0.050 0.000 0.847 50 A HN 0.762 nan 8.150 nan 0.000 0.482 51 E N -0.031 120.090 120.200 -0.132 0.000 2.150 51 E HA -0.061 2.479 4.350 -3.018 0.000 0.193 51 E C 0.998 177.614 176.600 0.027 0.000 0.985 51 E CA 1.081 57.435 56.400 -0.076 0.000 0.814 51 E CB 0.010 29.659 29.700 -0.085 0.000 0.752 51 E HN 0.454 nan 8.360 nan 0.000 0.466 52 S N -0.047 115.681 115.700 0.047 0.000 2.572 52 S HA 0.148 2.807 4.470 -3.018 0.000 0.228 52 S C 0.234 174.943 174.600 0.181 0.000 0.963 52 S CA -0.191 58.126 58.200 0.195 0.000 0.939 52 S CB 0.308 63.638 63.200 0.217 0.000 0.804 52 S HN 0.066 nan 8.310 nan 0.000 0.480 53 R N 1.095 121.551 120.500 -0.074 0.000 2.265 53 R HA 0.461 2.990 4.340 -3.018 0.000 0.319 53 R C -1.506 174.586 176.300 -0.346 0.000 1.006 53 R CA -0.075 55.998 56.100 -0.046 0.000 0.880 53 R CB 0.849 31.141 30.300 -0.014 0.000 1.077 53 R HN 0.235 nan 8.270 nan 0.000 0.454 54 Y N 0.314 120.704 120.300 0.151 0.000 2.512 54 Y HA 0.251 3.091 4.550 -2.850 0.000 0.348 54 Y C 0.146 176.053 175.900 0.012 0.000 0.990 54 Y CA -0.983 57.151 58.100 0.058 0.000 1.033 54 Y CB 1.672 40.110 38.460 -0.036 0.000 1.259 54 Y HN 0.167 nan 8.280 nan 0.000 0.461 55 V N 4.496 124.479 119.914 0.115 0.000 2.637 55 V HA 0.244 2.554 4.120 -3.018 0.000 0.296 55 V C -0.164 175.951 176.094 0.035 0.000 1.046 55 V CA -0.224 62.108 62.300 0.054 0.000 1.066 55 V CB 0.552 32.391 31.823 0.027 0.000 0.968 55 V HN 0.586 nan 8.190 nan 0.000 0.483 56 L N 3.126 124.369 121.223 0.035 0.000 2.323 56 L HA 1.035 3.564 4.340 -3.018 0.000 0.265 56 L C -0.442 176.456 176.870 0.046 0.000 1.012 56 L CA -0.140 54.725 54.840 0.042 0.000 0.820 56 L CB 2.464 44.531 42.059 0.012 0.000 1.334 56 L HN 0.548 nan 8.230 nan 0.000 0.427 57 T N 0.412 115.024 114.554 0.096 0.000 2.982 57 T HA 0.836 3.376 4.350 -3.018 0.000 0.321 57 T C -0.643 174.160 174.700 0.171 0.000 1.229 57 T CA 0.131 62.290 62.100 0.098 0.000 1.044 57 T CB 1.339 70.248 68.868 0.067 0.000 1.184 57 T HN 1.364 nan 8.240 nan 0.000 0.477 58 G N 2.700 111.602 108.800 0.170 0.000 2.619 58 G HA2 0.734 2.884 3.960 -3.018 0.000 0.305 58 G HA3 0.734 2.884 3.960 -3.018 0.000 0.305 58 G C -2.014 173.002 174.900 0.193 0.000 1.330 58 G CA -0.835 44.398 45.100 0.223 0.000 0.789 58 G HN 0.727 nan 8.290 nan 0.000 0.487 59 R N -1.104 119.528 120.500 0.219 0.000 2.774 59 R HA 0.643 3.172 4.340 -3.018 0.000 0.272 59 R C -1.597 174.877 176.300 0.290 0.000 1.000 59 R CA -0.740 55.485 56.100 0.208 0.000 0.906 59 R CB 1.928 32.291 30.300 0.104 0.000 1.227 59 R HN 0.937 nan 8.270 nan 0.000 0.468 60 Y N -2.242 118.097 120.300 0.065 0.000 2.638 60 Y HA 0.399 3.138 4.550 -3.018 0.000 0.335 60 Y C -1.118 174.810 175.900 0.046 0.000 1.155 60 Y CA -1.567 56.572 58.100 0.064 0.000 1.046 60 Y CB 1.074 39.565 38.460 0.052 0.000 1.303 60 Y HN 0.452 nan 8.280 nan 0.000 0.460 61 D N 1.479 121.838 120.400 -0.068 0.000 2.359 61 D HA 0.137 2.967 4.640 -3.018 0.000 0.250 61 D C 0.751 176.893 176.300 -0.263 0.000 1.264 61 D CA 0.566 54.478 54.000 -0.147 0.000 0.911 61 D CB 0.818 41.634 40.800 0.027 0.000 1.056 61 D HN 0.691 nan 8.370 nan 0.000 0.499 62 S N 2.290 117.701 115.700 -0.481 0.000 2.603 62 S HA 0.172 2.831 4.470 -3.018 0.000 0.220 62 S C 0.853 175.406 174.600 -0.078 0.000 0.967 62 S CA -0.060 57.928 58.200 -0.354 0.000 0.920 62 S CB 0.263 63.230 63.200 -0.387 0.000 0.773 62 S HN 0.421 nan 8.310 nan 0.000 0.529 63 A N 2.460 125.250 122.820 -0.051 0.000 3.355 63 A HA 0.569 3.078 4.320 -3.018 0.000 0.290 63 A C -2.587 175.012 177.584 0.025 0.000 0.973 63 A CA -1.210 50.827 52.037 0.000 0.000 0.933 63 A CB 0.420 19.412 19.000 -0.013 0.000 1.138 63 A HN 0.415 nan 8.150 nan 0.000 0.490 64 P HA 0.477 nan 4.420 nan 0.000 0.276 64 P C 0.284 177.623 177.300 0.065 0.000 1.252 64 P CA -0.080 63.065 63.100 0.075 0.000 0.802 64 P CB 1.017 32.792 31.700 0.124 0.000 1.035 65 A N 1.186 124.042 122.820 0.060 0.000 2.466 65 A HA 0.330 2.840 4.320 -3.018 0.000 0.238 65 A C 0.925 178.545 177.584 0.059 0.000 1.074 65 A CA 0.283 52.350 52.037 0.051 0.000 0.774 65 A CB -0.670 18.356 19.000 0.044 0.000 1.015 65 A HN 0.616 nan 8.150 nan 0.000 0.498 66 T N -1.076 113.508 114.554 0.049 0.000 3.268 66 T HA 0.306 2.846 4.350 -3.018 0.000 0.258 66 T C -0.238 174.487 174.700 0.041 0.000 0.966 66 T CA 0.199 62.330 62.100 0.051 0.000 0.952 66 T CB -0.235 68.660 68.868 0.046 0.000 1.132 66 T HN 0.679 nan 8.240 nan 0.000 0.536 67 D N 0.063 120.487 120.400 0.039 0.000 2.462 67 D HA 0.283 3.112 4.640 -3.018 0.000 0.221 67 D C 1.499 177.818 176.300 0.031 0.000 1.173 67 D CA -0.114 53.904 54.000 0.031 0.000 0.831 67 D CB -0.297 40.520 40.800 0.027 0.000 1.001 67 D HN 0.494 nan 8.370 nan 0.000 0.499 68 G N -0.185 108.637 108.800 0.036 0.000 2.175 68 G HA2 -0.255 1.895 3.960 -3.018 0.000 0.244 68 G HA3 -0.255 1.895 3.960 -3.018 0.000 0.244 68 G C 0.317 175.235 174.900 0.031 0.000 0.982 68 G CA 0.137 45.255 45.100 0.031 0.000 0.641 68 G HN 0.397 nan 8.290 nan 0.000 0.527 69 S N 0.347 116.071 115.700 0.039 0.000 2.592 69 S HA 0.610 3.269 4.470 -3.018 0.000 0.271 69 S C 1.107 175.740 174.600 0.056 0.000 1.326 69 S CA 0.130 58.355 58.200 0.042 0.000 1.024 69 S CB 1.442 64.669 63.200 0.045 0.000 0.921 69 S HN 1.182 nan 8.310 nan 0.000 0.527 70 G N 0.598 109.432 108.800 0.056 0.000 2.588 70 G HA2 0.444 2.593 3.960 -3.018 0.000 0.281 70 G HA3 0.444 2.593 3.960 -3.018 0.000 0.281 70 G C -0.740 174.240 174.900 0.133 0.000 1.236 70 G CA -0.504 44.643 45.100 0.078 0.000 0.969 70 G HN 0.575 nan 8.290 nan 0.000 0.504 71 T N 0.796 115.478 114.554 0.213 0.000 2.743 71 T HA 0.558 3.098 4.350 -3.018 0.000 0.292 71 T C 0.547 175.384 174.700 0.228 0.000 0.972 71 T CA -0.036 62.214 62.100 0.249 0.000 0.967 71 T CB 1.068 70.156 68.868 0.366 0.000 0.926 71 T HN 0.797 nan 8.240 nan 0.000 0.459 72 A N 4.569 127.493 122.820 0.173 0.000 2.407 72 A HA 0.791 3.300 4.320 -3.018 0.000 0.248 72 A C 0.085 177.788 177.584 0.199 0.000 1.082 72 A CA -0.475 51.656 52.037 0.155 0.000 0.785 72 A CB 0.008 19.070 19.000 0.104 0.000 1.020 72 A HN 0.962 nan 8.150 nan 0.000 0.489 73 L N -1.180 120.163 121.223 0.199 0.000 2.838 73 L HA 0.985 3.514 4.340 -3.018 0.000 0.266 73 L C -0.339 176.656 176.870 0.208 0.000 1.040 73 L CA -0.548 54.440 54.840 0.247 0.000 0.906 73 L CB 1.454 43.702 42.059 0.315 0.000 1.501 73 L HN 1.158 nan 8.230 nan 0.000 0.407 74 G N -0.476 108.474 108.800 0.250 0.000 2.646 74 G HA2 0.699 2.848 3.960 -3.018 0.000 0.291 74 G HA3 0.699 2.848 3.960 -3.018 0.000 0.291 74 G C -2.537 172.575 174.900 0.352 0.000 1.445 74 G CA -0.201 45.009 45.100 0.183 0.000 0.814 74 G HN 1.296 nan 8.290 nan 0.000 0.495 75 W N -0.799 120.555 121.300 0.090 0.000 3.066 75 W HA 0.780 3.615 4.660 -3.043 0.000 0.330 75 W C -1.184 175.426 176.519 0.152 0.000 1.253 75 W CA -1.233 56.148 57.345 0.060 0.000 1.187 75 W CB 0.977 30.398 29.460 -0.065 0.000 1.434 75 W HN 0.609 nan 8.180 nan 0.000 0.572 76 T N 1.877 116.619 114.554 0.315 0.000 2.861 76 T HA 0.601 3.141 4.350 -3.018 0.000 0.287 76 T C -1.439 173.364 174.700 0.171 0.000 1.003 76 T CA -0.644 61.565 62.100 0.182 0.000 0.977 76 T CB 1.794 70.707 68.868 0.075 0.000 0.996 76 T HN 0.440 nan 8.240 nan 0.000 0.448 77 V N 2.396 122.333 119.914 0.039 0.000 2.444 77 V HA 0.715 3.025 4.120 -3.018 0.000 0.294 77 V C 0.088 175.847 176.094 -0.560 0.000 1.022 77 V CA -0.974 61.128 62.300 -0.329 0.000 0.850 77 V CB 1.384 32.784 31.823 -0.705 0.000 0.992 77 V HN 1.104 nan 8.190 nan 0.000 0.426 78 A N 4.167 126.758 122.820 -0.382 0.000 2.289 78 A HA 0.538 3.047 4.320 -3.018 0.000 0.298 78 A C -0.438 176.933 177.584 -0.354 0.000 1.208 78 A CA -0.413 51.449 52.037 -0.290 0.000 0.845 78 A CB 0.167 19.120 19.000 -0.078 0.000 1.125 78 A HN 0.940 nan 8.150 nan 0.000 0.517 79 W N 2.521 123.762 121.300 -0.098 0.000 1.992 79 W HA 0.305 4.805 4.660 -0.267 0.000 0.449 79 W C 0.805 177.366 176.519 0.070 0.000 0.617 79 W CA 0.005 57.194 57.345 -0.260 0.000 2.341 79 W CB 0.092 29.339 29.460 -0.355 0.000 1.156 79 W HN 0.621 nan 8.180 nan 0.000 0.538 80 K N 2.589 123.189 120.400 0.333 0.000 2.376 80 K HA 0.268 2.777 4.320 -3.018 0.000 0.257 80 K C -0.139 176.626 176.600 0.275 0.000 0.939 80 K CA -0.525 55.931 56.287 0.283 0.000 0.809 80 K CB 0.761 33.334 32.500 0.123 0.000 1.121 80 K HN 0.109 nan 8.250 nan 0.000 0.425 81 N N 1.646 120.429 118.700 0.139 0.000 3.283 81 N HA 0.156 3.085 4.740 -3.018 0.000 0.338 81 N C -0.349 175.049 175.510 -0.187 0.000 1.517 81 N CA -0.781 52.215 53.050 -0.090 0.000 0.733 81 N CB 0.098 38.401 38.487 -0.305 0.000 1.797 81 N HN 0.600 nan 8.380 nan 0.000 0.637 82 N N -1.790 116.641 118.700 -0.448 0.000 2.461 82 N HA 0.073 3.002 4.740 -3.018 0.000 0.188 82 N C -0.092 175.007 175.510 -0.686 0.000 1.134 82 N CA 0.450 53.146 53.050 -0.590 0.000 0.878 82 N CB -0.035 38.035 38.487 -0.695 0.000 0.972 82 N HN 0.372 nan 8.380 nan 0.000 0.456 83 Y N 0.309 120.599 120.300 -0.017 0.000 2.558 83 Y HA 0.296 3.030 4.550 -3.026 0.000 0.273 83 Y C 0.590 176.503 175.900 0.023 0.000 1.100 83 Y CA -0.239 57.859 58.100 -0.003 0.000 1.276 83 Y CB 0.450 38.898 38.460 -0.019 0.000 1.196 83 Y HN -0.076 nan 8.280 nan 0.000 0.527 84 R N -0.518 120.075 120.500 0.154 0.000 2.752 84 R HA 0.553 3.082 4.340 -3.018 0.000 0.271 84 R C -1.803 174.571 176.300 0.122 0.000 1.026 84 R CA -1.020 55.163 56.100 0.139 0.000 0.901 84 R CB 1.275 31.686 30.300 0.185 0.000 1.243 84 R HN -0.151 nan 8.270 nan 0.000 0.463 85 N N -0.543 118.175 118.700 0.031 0.000 2.572 85 N HA 0.310 3.239 4.740 -3.018 0.000 0.287 85 N C -0.939 174.430 175.510 -0.235 0.000 1.136 85 N CA -0.228 52.771 53.050 -0.085 0.000 0.900 85 N CB 2.277 40.625 38.487 -0.233 0.000 1.484 85 N HN 0.772 nan 8.380 nan 0.000 0.526 86 A N 2.071 124.846 122.820 -0.075 0.000 2.251 86 A HA 0.129 2.638 4.320 -3.018 0.000 0.209 86 A C 0.045 177.628 177.584 -0.000 0.000 1.187 86 A CA 0.251 52.251 52.037 -0.063 0.000 0.823 86 A CB -0.524 18.455 19.000 -0.034 0.000 0.846 86 A HN 0.794 nan 8.150 nan 0.000 0.486 87 H N 0.338 119.467 119.070 0.098 0.000 2.677 87 H HA -0.146 2.603 4.556 -3.012 0.000 0.321 87 H C 0.120 175.491 175.328 0.070 0.000 1.171 87 H CA 0.911 57.003 56.048 0.073 0.000 1.139 87 H CB -2.097 27.695 29.762 0.049 0.000 1.515 87 H HN 0.875 nan 8.280 nan 0.000 0.423 88 S N -1.703 114.113 115.700 0.194 0.000 2.587 88 S HA 0.890 3.550 4.470 -3.018 0.000 0.269 88 S C -0.932 173.826 174.600 0.263 0.000 1.154 88 S CA -0.429 57.880 58.200 0.181 0.000 0.824 88 S CB 2.938 66.207 63.200 0.115 0.000 1.118 88 S HN 1.038 nan 8.310 nan 0.000 0.462 89 A N 0.841 123.777 122.820 0.194 0.000 2.520 89 A HA 0.827 3.337 4.320 -3.018 0.000 0.298 89 A C -0.611 177.003 177.584 0.050 0.000 1.051 89 A CA -0.686 51.403 52.037 0.087 0.000 0.690 89 A CB 1.746 20.742 19.000 -0.007 0.000 1.281 89 A HN 0.868 nan 8.150 nan 0.000 0.402 90 T N 2.083 116.615 114.554 -0.037 0.000 2.823 90 T HA 0.699 3.238 4.350 -3.018 0.000 0.279 90 T C -0.013 174.470 174.700 -0.362 0.000 0.998 90 T CA 0.015 61.940 62.100 -0.291 0.000 0.994 90 T CB 1.246 69.760 68.868 -0.590 0.000 0.960 90 T HN 1.018 nan 8.240 nan 0.000 0.448 91 T N 0.519 114.864 114.554 -0.350 0.000 2.807 91 T HA 0.594 3.133 4.350 -3.018 0.000 0.279 91 T C -0.916 173.569 174.700 -0.358 0.000 0.993 91 T CA -0.879 61.084 62.100 -0.229 0.000 0.970 91 T CB 1.077 69.882 68.868 -0.105 0.000 0.950 91 T HN 0.528 nan 8.240 nan 0.000 0.441 92 W N 1.988 122.959 121.300 -0.548 0.000 2.429 92 W HA 0.560 3.370 4.660 -3.083 0.000 0.314 92 W C 0.084 176.290 176.519 -0.520 0.000 1.062 92 W CA -0.824 56.123 57.345 -0.664 0.000 1.211 92 W CB 2.127 30.661 29.460 -1.544 0.000 1.305 92 W HN 0.709 nan 8.180 nan 0.000 0.476 93 S N 2.264 117.919 115.700 -0.076 0.000 2.519 93 S HA 0.880 3.539 4.470 -3.018 0.000 0.309 93 S C -0.107 174.506 174.600 0.021 0.000 1.100 93 S CA -0.036 58.146 58.200 -0.030 0.000 1.059 93 S CB 1.332 64.519 63.200 -0.021 0.000 1.008 93 S HN 0.741 nan 8.310 nan 0.000 0.478 94 G N 2.826 111.660 108.800 0.058 0.000 2.500 94 G HA2 0.552 2.701 3.960 -3.018 0.000 0.299 94 G HA3 0.552 2.701 3.960 -3.018 0.000 0.299 94 G C -2.209 172.767 174.900 0.126 0.000 1.242 94 G CA -0.734 44.425 45.100 0.099 0.000 0.859 94 G HN 0.850 nan 8.290 nan 0.000 0.481 95 Q N -1.261 118.624 119.800 0.142 0.000 2.377 95 Q HA 0.589 3.119 4.340 -3.018 0.000 0.279 95 Q C -1.849 174.256 176.000 0.175 0.000 1.049 95 Q CA -1.060 54.838 55.803 0.158 0.000 0.825 95 Q CB 2.688 31.497 28.738 0.118 0.000 1.401 95 Q HN 0.739 nan 8.270 nan 0.000 0.404 96 Y N 1.364 121.708 120.300 0.073 0.000 2.304 96 Y HA 0.548 3.286 4.550 -3.020 0.000 0.328 96 Y C -1.334 174.623 175.900 0.094 0.000 1.123 96 Y CA -0.488 57.644 58.100 0.053 0.000 1.218 96 Y CB 1.293 39.776 38.460 0.038 0.000 1.207 96 Y HN 0.497 nan 8.280 nan 0.000 0.495 97 V N 7.330 126.881 119.914 -0.605 0.000 2.409 97 V HA 0.494 2.804 4.120 -3.018 0.000 0.290 97 V C 0.569 176.229 176.094 -0.723 0.000 1.017 97 V CA -0.416 61.590 62.300 -0.490 0.000 0.841 97 V CB 0.927 32.652 31.823 -0.163 0.000 1.003 97 V HN 1.094 nan 8.190 nan 0.000 0.426 98 G N 2.619 111.047 108.800 -0.620 0.000 2.553 98 G HA2 0.721 2.871 3.960 -3.018 0.000 0.278 98 G HA3 0.721 2.871 3.960 -3.018 0.000 0.278 98 G C 0.305 175.157 174.900 -0.079 0.000 1.349 98 G CA 0.286 45.209 45.100 -0.295 0.000 1.037 98 G HN 1.605 nan 8.290 nan 0.000 0.508 99 G N -2.718 106.095 108.800 0.022 0.000 2.384 99 G HA2 0.414 2.563 3.960 -3.018 0.000 0.668 99 G HA3 0.414 2.563 3.960 -3.018 0.000 0.668 99 G C 0.913 175.837 174.900 0.041 0.000 1.280 99 G CA 0.504 45.620 45.100 0.027 0.000 0.992 99 G HN 1.657 nan 8.290 nan 0.000 0.512 100 A N -0.320 122.519 122.820 0.033 0.000 1.892 100 A HA 0.097 2.607 4.320 -3.018 0.000 0.218 100 A C 1.452 179.059 177.584 0.039 0.000 1.188 100 A CA 2.385 54.440 52.037 0.031 0.000 0.631 100 A CB -0.551 18.463 19.000 0.024 0.000 0.822 100 A HN 1.310 nan 8.150 nan 0.000 0.447 101 E N 0.324 120.551 120.200 0.046 0.000 2.884 101 E HA 0.581 3.120 4.350 -3.018 0.000 0.221 101 E C -0.080 176.576 176.600 0.093 0.000 1.137 101 E CA -0.240 56.200 56.400 0.067 0.000 1.160 101 E CB 0.034 29.772 29.700 0.063 0.000 1.385 101 E HN 0.441 nan 8.360 nan 0.000 0.442 102 A N 3.203 126.090 122.820 0.111 0.000 2.586 102 A HA 0.129 2.638 4.320 -3.018 0.000 0.231 102 A C 0.230 178.012 177.584 0.331 0.000 1.055 102 A CA 0.281 52.423 52.037 0.176 0.000 0.756 102 A CB 0.194 19.364 19.000 0.284 0.000 0.988 102 A HN 0.689 nan 8.150 nan 0.000 0.509 103 R N 0.779 121.471 120.500 0.321 0.000 2.692 103 R HA 0.630 3.159 4.340 -3.018 0.000 0.269 103 R C -1.765 174.645 176.300 0.184 0.000 1.030 103 R CA -0.840 55.495 56.100 0.392 0.000 0.882 103 R CB 1.330 31.783 30.300 0.254 0.000 1.250 103 R HN 0.504 nan 8.270 nan 0.000 0.465 104 I N 2.003 122.653 120.570 0.133 0.000 2.382 104 I HA 0.286 2.645 4.170 -3.018 0.000 0.286 104 I C -0.697 175.578 176.117 0.263 0.000 1.002 104 I CA -0.921 60.427 61.300 0.080 0.000 1.135 104 I CB 1.645 39.529 38.000 -0.192 0.000 1.288 104 I HN 0.391 nan 8.210 nan 0.000 0.448 105 N N 5.255 124.078 118.700 0.206 0.000 2.419 105 N HA 0.452 3.381 4.740 -3.018 0.000 0.277 105 N C -0.417 175.225 175.510 0.220 0.000 1.006 105 N CA -0.266 52.910 53.050 0.209 0.000 0.923 105 N CB 2.238 40.802 38.487 0.129 0.000 1.140 105 N HN 0.619 nan 8.380 nan 0.000 0.488 106 T N -1.143 113.579 114.554 0.281 0.000 2.906 106 T HA 0.478 3.017 4.350 -3.018 0.000 0.295 106 T C -0.637 174.192 174.700 0.214 0.000 1.075 106 T CA -0.906 61.355 62.100 0.268 0.000 1.005 106 T CB 2.202 71.329 68.868 0.433 0.000 1.136 106 T HN 0.279 nan 8.240 nan 0.000 0.498 107 Q N 1.135 120.997 119.800 0.104 0.000 2.345 107 Q HA 0.540 3.069 4.340 -3.018 0.000 0.268 107 Q C -1.026 174.939 176.000 -0.058 0.000 1.054 107 Q CA -0.961 54.815 55.803 -0.044 0.000 0.835 107 Q CB 2.543 31.225 28.738 -0.094 0.000 1.339 107 Q HN 0.858 nan 8.270 nan 0.000 0.447 108 W N 1.663 122.847 121.300 -0.194 0.000 2.975 108 W HA 0.733 3.676 4.660 -2.862 0.000 0.342 108 W C -1.960 174.366 176.519 -0.322 0.000 1.168 108 W CA -1.070 56.027 57.345 -0.413 0.000 1.141 108 W CB 0.788 29.746 29.460 -0.837 0.000 1.445 108 W HN 0.414 nan 8.180 nan 0.000 0.560 109 L N 3.332 124.592 121.223 0.063 0.000 2.381 109 L HA 0.410 2.939 4.340 -3.018 0.000 0.274 109 L C -0.917 176.003 176.870 0.083 0.000 0.988 109 L CA -1.022 53.851 54.840 0.055 0.000 0.824 109 L CB 1.867 43.901 42.059 -0.042 0.000 1.263 109 L HN 0.282 nan 8.230 nan 0.000 0.410 110 L N 3.189 124.512 121.223 0.167 0.000 2.298 110 L HA 0.585 3.114 4.340 -3.018 0.000 0.284 110 L C -0.436 176.447 176.870 0.022 0.000 1.013 110 L CA 0.309 55.168 54.840 0.032 0.000 0.824 110 L CB 1.644 43.684 42.059 -0.032 0.000 1.221 110 L HN 0.448 nan 8.230 nan 0.000 0.418 111 T N 3.415 117.975 114.554 0.010 0.000 2.771 111 T HA 0.547 3.086 4.350 -3.018 0.000 0.281 111 T C -0.111 174.607 174.700 0.030 0.000 0.982 111 T CA -0.350 61.759 62.100 0.014 0.000 0.978 111 T CB 1.150 70.024 68.868 0.009 0.000 0.930 111 T HN 0.665 nan 8.240 nan 0.000 0.447 112 S N 1.433 117.148 115.700 0.025 0.000 2.608 112 S HA 0.644 3.304 4.470 -3.018 0.000 0.291 112 S C 0.708 175.333 174.600 0.042 0.000 1.146 112 S CA -0.835 57.389 58.200 0.040 0.000 1.043 112 S CB 1.298 64.512 63.200 0.023 0.000 1.037 112 S HN 0.893 nan 8.310 nan 0.000 0.520 113 G N 1.958 110.793 108.800 0.059 0.000 2.354 113 G HA2 0.460 2.610 3.960 -3.018 0.000 0.266 113 G HA3 0.460 2.610 3.960 -3.018 0.000 0.266 113 G C -0.001 174.908 174.900 0.016 0.000 1.242 113 G CA -0.223 44.896 45.100 0.031 0.000 0.923 113 G HN 0.687 nan 8.290 nan 0.000 0.476 114 T N -0.727 113.835 114.554 0.012 0.000 2.896 114 T HA 0.720 3.259 4.350 -3.018 0.000 0.297 114 T C 0.472 175.180 174.700 0.012 0.000 1.108 114 T CA -0.271 61.840 62.100 0.017 0.000 1.004 114 T CB 1.577 70.466 68.868 0.034 0.000 1.159 114 T HN 0.721 nan 8.240 nan 0.000 0.499 115 T N 0.046 114.609 114.554 0.016 0.000 2.754 115 T HA 0.299 2.838 4.350 -3.018 0.000 0.286 115 T C 1.239 175.953 174.700 0.023 0.000 0.997 115 T CA -0.641 61.467 62.100 0.012 0.000 0.982 115 T CB 0.378 69.252 68.868 0.010 0.000 1.027 115 T HN 0.679 nan 8.240 nan 0.000 0.529 116 E N 0.683 120.891 120.200 0.014 0.000 2.118 116 E HA -0.156 2.383 4.350 -3.018 0.000 0.195 116 E C 2.285 178.895 176.600 0.017 0.000 0.992 116 E CA 1.516 57.923 56.400 0.013 0.000 0.804 116 E CB -0.637 29.063 29.700 0.000 0.000 0.741 116 E HN 0.826 nan 8.360 nan 0.000 0.458 117 A N 1.130 123.958 122.820 0.014 0.000 2.169 117 A HA -0.027 2.482 4.320 -3.018 0.000 0.212 117 A C 1.500 179.122 177.584 0.062 0.000 1.153 117 A CA 0.456 52.493 52.037 -0.001 0.000 0.756 117 A CB 0.055 19.048 19.000 -0.013 0.000 0.813 117 A HN 0.049 nan 8.150 nan 0.000 0.471 118 N N -0.307 118.461 118.700 0.113 0.000 2.203 118 N HA 0.198 3.127 4.740 -3.018 0.000 0.207 118 N C 1.259 176.905 175.510 0.227 0.000 1.130 118 N CA 0.751 53.923 53.050 0.203 0.000 0.861 118 N CB 0.339 38.894 38.487 0.113 0.000 1.005 118 N HN 0.388 nan 8.380 nan 0.000 0.507 119 A N 0.505 123.435 122.820 0.182 0.000 2.172 119 A HA -0.084 2.425 4.320 -3.018 0.000 0.216 119 A C 1.538 179.239 177.584 0.195 0.000 1.154 119 A CA 0.576 52.695 52.037 0.136 0.000 0.701 119 A CB -0.774 18.276 19.000 0.082 0.000 0.789 119 A HN 0.343 nan 8.150 nan 0.000 0.465 120 F N 0.582 120.528 119.950 -0.008 0.000 2.569 120 F HA 0.191 2.910 4.527 -3.013 0.000 0.295 120 F C 1.254 177.048 175.800 -0.010 0.000 1.115 120 F CA 0.686 58.680 58.000 -0.010 0.000 1.450 120 F CB -0.210 38.784 39.000 -0.010 0.000 1.107 120 F HN 0.224 nan 8.300 nan 0.000 0.563 121 K N 0.945 121.154 120.400 -0.318 0.000 2.675 121 K HA 0.254 2.764 4.320 -3.018 0.000 0.213 121 K C 0.677 177.187 176.600 -0.150 0.000 1.074 121 K CA 0.548 56.586 56.287 -0.414 0.000 1.172 121 K CB -0.400 31.814 32.500 -0.476 0.000 0.927 121 K HN 0.245 nan 8.250 nan 0.000 0.471 122 S N -0.823 114.835 115.700 -0.070 0.000 2.535 122 S HA 0.072 2.731 4.470 -3.018 0.000 0.214 122 S C 0.184 174.768 174.600 -0.028 0.000 0.980 122 S CA -0.245 57.939 58.200 -0.026 0.000 0.907 122 S CB 0.189 63.397 63.200 0.012 0.000 0.790 122 S HN 0.197 nan 8.310 nan 0.000 0.510 123 T N 2.355 116.881 114.554 -0.046 0.000 2.841 123 T HA 0.577 3.116 4.350 -3.018 0.000 0.285 123 T C -0.822 173.854 174.700 -0.040 0.000 0.991 123 T CA -0.531 61.550 62.100 -0.030 0.000 0.966 123 T CB 1.559 70.409 68.868 -0.029 0.000 0.962 123 T HN 0.192 nan 8.240 nan 0.000 0.438 124 L N 2.812 124.037 121.223 0.004 0.000 2.343 124 L HA 0.785 3.315 4.340 -3.018 0.000 0.275 124 L C -0.190 176.658 176.870 -0.038 0.000 1.056 124 L CA -0.935 53.914 54.840 0.015 0.000 0.804 124 L CB 1.657 43.792 42.059 0.126 0.000 1.203 124 L HN 0.334 nan 8.230 nan 0.000 0.440 125 V N 1.906 121.676 119.914 -0.240 0.000 2.680 125 V HA 0.974 3.283 4.120 -3.018 0.000 0.309 125 V C -0.099 175.402 176.094 -0.987 0.000 1.052 125 V CA 0.181 62.169 62.300 -0.520 0.000 0.908 125 V CB 1.659 33.288 31.823 -0.323 0.000 1.001 125 V HN 0.860 nan 8.190 nan 0.000 0.431 126 G N 4.155 111.894 108.800 -1.768 0.000 2.650 126 G HA2 0.708 2.858 3.960 -3.018 0.000 0.310 126 G HA3 0.708 2.858 3.960 -3.018 0.000 0.310 126 G C -1.515 172.568 174.900 -1.363 0.000 1.270 126 G CA -0.104 43.973 45.100 -1.704 0.000 0.810 126 G HN 1.415 nan 8.290 nan 0.000 0.493 127 H N -1.849 116.801 119.070 -0.701 0.000 3.016 127 H HA 0.833 3.584 4.556 -3.008 0.000 0.362 127 H C -1.993 173.486 175.328 0.251 0.000 1.233 127 H CA -0.941 54.983 56.048 -0.206 0.000 1.124 127 H CB 2.783 32.467 29.762 -0.131 0.000 1.850 127 H HN 0.379 nan 8.280 nan 0.000 0.549 128 D N 0.611 121.263 120.400 0.419 0.000 2.947 128 D HA 0.321 3.150 4.640 -3.018 0.000 0.224 128 D C -0.994 175.424 176.300 0.197 0.000 1.230 128 D CA -0.430 53.740 54.000 0.283 0.000 0.871 128 D CB 2.813 43.866 40.800 0.423 0.000 1.671 128 D HN 0.659 nan 8.370 nan 0.000 0.507 129 T N 2.204 116.775 114.554 0.027 0.000 2.786 129 T HA 0.530 3.070 4.350 -3.018 0.000 0.283 129 T C -0.430 174.259 174.700 -0.019 0.000 0.992 129 T CA -0.426 61.733 62.100 0.099 0.000 0.954 129 T CB 0.335 69.287 68.868 0.139 0.000 0.934 129 T HN 0.067 nan 8.240 nan 0.000 0.440 130 F N 1.439 121.565 119.950 0.293 0.000 2.480 130 F HA 0.665 3.368 4.527 -3.040 0.000 0.329 130 F C 0.939 177.072 175.800 0.555 0.000 1.091 130 F CA -0.768 57.472 58.000 0.400 0.000 0.972 130 F CB 1.937 41.167 39.000 0.383 0.000 1.150 130 F HN 0.369 nan 8.300 nan 0.000 0.467 131 T N 0.860 115.890 114.554 0.793 0.000 2.916 131 T HA 0.289 2.829 4.350 -3.018 0.000 0.292 131 T C 0.549 175.527 174.700 0.462 0.000 1.064 131 T CA -1.004 61.474 62.100 0.629 0.000 1.011 131 T CB 2.093 71.175 68.868 0.357 0.000 1.152 131 T HN 0.483 nan 8.240 nan 0.000 0.510 132 K N 0.956 121.399 120.400 0.072 0.000 2.487 132 K HA 0.134 2.643 4.320 -3.018 0.000 0.192 132 K C 1.215 177.877 176.600 0.103 0.000 1.027 132 K CA 0.054 56.226 56.287 -0.192 0.000 1.054 132 K CB -0.275 31.963 32.500 -0.437 0.000 0.824 132 K HN 0.545 nan 8.250 nan 0.000 0.510 133 V N 0.000 120.009 119.914 0.158 0.000 2.409 133 V HA 0.000 2.309 4.120 -3.018 0.000 0.244 133 V CA 0.000 62.305 62.300 0.009 0.000 1.235 133 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556