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 1vs5_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.364 176.300 0.107 0.000 0.893 12 R CA 0.000 56.221 56.100 0.202 0.000 0.921 12 R CB 0.000 30.367 30.300 0.112 0.000 0.687 13 K N 0.309 120.724 120.400 0.023 0.000 2.350 13 K HA 0.130 4.450 4.320 0.000 0.000 0.196 13 K C -0.464 176.048 176.600 -0.146 0.000 1.084 13 K CA 0.295 56.485 56.287 -0.161 0.000 0.967 13 K CB 0.645 32.916 32.500 -0.381 0.000 0.950 13 K HN 0.074 nan 8.250 nan 0.000 0.512 14 Q N 0.726 120.456 119.800 -0.117 0.000 2.416 14 Q HA -0.119 4.221 4.340 0.000 0.000 0.353 14 Q C 0.445 176.396 176.000 -0.081 0.000 1.408 14 Q CA 0.471 56.262 55.803 -0.020 0.000 0.939 14 Q CB -1.965 26.782 28.738 0.014 0.000 1.112 14 Q HN 0.219 nan 8.270 nan 0.000 0.321 15 V N -0.525 119.326 119.914 -0.105 0.000 3.306 15 V HA -0.150 3.970 4.120 0.000 0.000 0.264 15 V C 1.652 177.745 176.094 -0.001 0.000 1.149 15 V CA 1.279 63.532 62.300 -0.078 0.000 1.143 15 V CB -0.149 31.622 31.823 -0.088 0.000 0.767 15 V HN 0.819 nan 8.190 nan 0.000 0.476 16 S N 0.240 115.960 115.700 0.034 0.000 2.557 16 S HA -0.265 4.205 4.470 0.000 0.000 0.240 16 S C 0.315 174.955 174.600 0.067 0.000 1.210 16 S CA 2.024 60.252 58.200 0.046 0.000 2.526 16 S CB -0.921 62.294 63.200 0.024 0.000 1.373 16 S HN 0.927 nan 8.310 nan 0.000 0.497 17 D N 0.388 120.820 120.400 0.053 0.000 2.879 17 D HA 0.640 5.280 4.640 0.000 0.000 0.236 17 D C -0.416 175.914 176.300 0.050 0.000 1.171 17 D CA 0.232 54.268 54.000 0.061 0.000 0.868 17 D CB 1.657 42.484 40.800 0.045 0.000 1.598 17 D HN 0.730 nan 8.370 nan 0.000 0.497 18 G N 0.173 109.007 108.800 0.056 0.000 2.761 18 G HA2 0.539 4.499 3.960 0.000 0.000 0.296 18 G HA3 0.539 4.499 3.960 0.000 0.000 0.296 18 G C -0.163 174.755 174.900 0.029 0.000 1.416 18 G CA -0.703 44.425 45.100 0.046 0.000 1.105 18 G HN 0.870 nan 8.290 nan 0.000 0.565 19 V N -0.098 119.825 119.914 0.014 0.000 3.209 19 V HA 0.597 4.717 4.120 0.000 0.000 0.305 19 V C 0.692 176.768 176.094 -0.030 0.000 1.127 19 V CA 0.258 62.533 62.300 -0.041 0.000 1.235 19 V CB 1.109 32.874 31.823 -0.097 0.000 0.987 19 V HN 1.907 nan 8.190 nan 0.000 0.499 20 A N 2.198 124.959 122.820 -0.099 0.000 2.375 20 A HA 0.673 4.993 4.320 0.000 0.000 0.291 20 A C -0.606 176.929 177.584 -0.081 0.000 1.160 20 A CA -0.681 51.329 52.037 -0.046 0.000 0.747 20 A CB 0.096 19.037 19.000 -0.099 0.000 1.170 20 A HN 1.073 nan 8.150 nan 0.000 0.458 21 H N 1.127 120.202 119.070 0.008 0.000 2.683 21 H HA 0.468 5.024 4.556 -0.000 0.000 0.339 21 H C -0.319 175.035 175.328 0.042 0.000 1.081 21 H CA 0.301 56.365 56.048 0.027 0.000 1.432 21 H CB 0.805 30.585 29.762 0.029 0.000 1.462 21 H HN 0.527 nan 8.280 nan 0.000 0.557 22 I N 2.994 123.647 120.570 0.139 0.000 2.502 22 I HA 0.038 4.208 4.170 0.000 0.000 0.276 22 I C -0.193 176.012 176.117 0.148 0.000 1.057 22 I CA -0.476 60.890 61.300 0.111 0.000 1.163 22 I CB 0.350 38.374 38.000 0.040 0.000 1.288 22 I HN 0.633 nan 8.210 nan 0.000 0.479 23 H N 5.676 124.786 119.070 0.067 0.000 3.195 23 H HA 0.370 4.926 4.556 -0.000 0.000 0.241 23 H C 0.424 175.780 175.328 0.047 0.000 1.823 23 H CA -0.406 55.675 56.048 0.055 0.000 1.466 23 H CB 0.138 29.926 29.762 0.044 0.000 1.819 23 H HN 0.634 nan 8.280 nan 0.000 0.575 24 A N 3.246 126.023 122.820 -0.072 0.000 2.444 24 A HA 0.363 4.683 4.320 0.000 0.000 0.287 24 A C 0.504 177.991 177.584 -0.161 0.000 1.195 24 A CA 0.153 52.135 52.037 -0.092 0.000 0.858 24 A CB -0.062 18.895 19.000 -0.072 0.000 1.117 24 A HN 0.587 nan 8.150 nan 0.000 0.521 25 S N 1.367 116.996 115.700 -0.120 0.000 2.801 25 S HA 0.747 5.217 4.470 0.000 0.000 0.312 25 S C 0.478 175.085 174.600 0.012 0.000 1.112 25 S CA -0.462 57.723 58.200 -0.026 0.000 0.943 25 S CB 0.393 63.587 63.200 -0.010 0.000 1.269 25 S HN 0.425 nan 8.310 nan 0.000 0.558 26 F N 1.561 121.495 119.950 -0.027 0.000 2.148 26 F HA 0.229 4.756 4.527 0.000 0.000 0.285 26 F C 2.028 177.835 175.800 0.013 0.000 1.092 26 F CA 1.079 59.076 58.000 -0.005 0.000 1.218 26 F CB -0.950 38.047 39.000 -0.005 0.000 1.059 26 F HN 0.492 nan 8.300 nan 0.000 0.490 27 N N -0.113 118.727 118.700 0.234 0.000 2.573 27 N HA -0.045 4.695 4.740 0.000 0.000 0.187 27 N C -0.397 175.183 175.510 0.117 0.000 1.107 27 N CA 0.574 53.711 53.050 0.144 0.000 0.918 27 N CB -0.141 38.413 38.487 0.112 0.000 0.966 27 N HN 0.305 nan 8.380 nan 0.000 0.448 28 N N -2.596 116.170 118.700 0.110 0.000 4.046 28 N HA 0.200 4.940 4.740 0.000 0.000 0.217 28 N C -2.136 173.425 175.510 0.086 0.000 1.317 28 N CA -0.465 52.648 53.050 0.105 0.000 0.871 28 N CB 0.817 39.373 38.487 0.114 0.000 1.461 28 N HN -0.213 nan 8.380 nan 0.000 0.489 29 T N 1.489 116.101 114.554 0.097 0.000 2.952 29 T HA 0.677 5.027 4.350 0.000 0.000 0.305 29 T C -1.160 173.616 174.700 0.126 0.000 1.064 29 T CA -0.496 61.656 62.100 0.086 0.000 1.008 29 T CB 0.522 69.417 68.868 0.046 0.000 1.078 29 T HN 0.480 nan 8.240 nan 0.000 0.459 30 I N -0.139 120.525 120.570 0.156 0.000 2.619 30 I HA 0.870 5.040 4.170 0.000 0.000 0.292 30 I C -1.202 175.019 176.117 0.173 0.000 1.100 30 I CA -1.339 60.068 61.300 0.178 0.000 1.043 30 I CB 2.057 40.166 38.000 0.183 0.000 1.239 30 I HN 0.240 nan 8.210 nan 0.000 0.420 31 V N 3.409 123.421 119.914 0.163 0.000 2.487 31 V HA 0.508 4.628 4.120 0.000 0.000 0.298 31 V C -0.035 176.160 176.094 0.168 0.000 1.028 31 V CA -0.331 62.050 62.300 0.134 0.000 0.860 31 V CB 1.866 33.727 31.823 0.064 0.000 0.991 31 V HN 0.887 nan 8.190 nan 0.000 0.427 32 T N 5.760 120.417 114.554 0.172 0.000 2.791 32 T HA 0.475 4.825 4.350 0.000 0.000 0.288 32 T C -0.164 174.625 174.700 0.149 0.000 0.999 32 T CA -0.557 61.662 62.100 0.198 0.000 0.952 32 T CB 0.372 69.347 68.868 0.177 0.000 0.938 32 T HN 0.382 nan 8.240 nan 0.000 0.444 33 I N 5.486 126.118 120.570 0.103 0.000 2.270 33 I HA 0.145 4.315 4.170 0.000 0.000 0.294 33 I C 1.471 177.659 176.117 0.118 0.000 1.164 33 I CA -0.069 61.266 61.300 0.058 0.000 1.680 33 I CB -1.503 36.490 38.000 -0.012 0.000 1.494 33 I HN 0.614 nan 8.210 nan 0.000 0.767 34 T N 2.971 117.615 114.554 0.151 0.000 2.701 34 T HA 0.084 4.434 4.350 0.000 0.000 0.303 34 T C 0.455 175.224 174.700 0.115 0.000 1.030 34 T CA -0.306 61.877 62.100 0.139 0.000 1.010 34 T CB 0.945 69.901 68.868 0.147 0.000 1.007 34 T HN 0.671 nan 8.240 nan 0.000 0.532 35 D N 0.847 121.298 120.400 0.085 0.000 2.478 35 D HA 0.182 4.822 4.640 0.000 0.000 0.269 35 D C 1.644 177.976 176.300 0.053 0.000 1.232 35 D CA -0.671 53.361 54.000 0.053 0.000 1.059 35 D CB 0.484 41.291 40.800 0.011 0.000 1.104 35 D HN 0.658 nan 8.370 nan 0.000 0.566 36 R N -0.038 120.481 120.500 0.031 0.000 2.097 36 R HA -0.220 4.120 4.340 0.000 0.000 0.236 36 R C 1.567 177.888 176.300 0.034 0.000 1.135 36 R CA 1.402 57.519 56.100 0.029 0.000 0.934 36 R CB -1.293 29.016 30.300 0.015 0.000 0.846 36 R HN 0.454 nan 8.270 nan 0.000 0.431 37 Q N 0.463 120.277 119.800 0.023 0.000 2.181 37 Q HA -0.013 4.327 4.340 0.000 0.000 0.205 37 Q C 1.205 177.225 176.000 0.033 0.000 0.980 37 Q CA 1.615 57.431 55.803 0.020 0.000 0.862 37 Q CB -0.215 28.528 28.738 0.007 0.000 0.905 37 Q HN 0.815 nan 8.270 nan 0.000 0.429 38 G N 0.949 109.775 108.800 0.044 0.000 2.247 38 G HA2 -0.137 3.823 3.960 0.000 0.000 0.111 38 G HA3 -0.137 3.823 3.960 0.000 0.000 0.111 38 G C -0.805 174.102 174.900 0.012 0.000 1.045 38 G CA -0.448 44.681 45.100 0.050 0.000 0.715 38 G HN 0.281 nan 8.290 nan 0.000 0.485 39 N N 0.528 119.242 118.700 0.023 0.000 2.430 39 N HA 0.665 5.405 4.740 0.000 0.000 0.292 39 N C 0.418 175.957 175.510 0.048 0.000 1.051 39 N CA 0.351 53.413 53.050 0.019 0.000 0.917 39 N CB 1.650 40.145 38.487 0.013 0.000 1.164 39 N HN 0.661 nan 8.380 nan 0.000 0.484 40 A N 1.922 124.773 122.820 0.051 0.000 2.522 40 A HA 0.152 4.472 4.320 0.000 0.000 0.256 40 A C 0.667 178.346 177.584 0.158 0.000 1.086 40 A CA 0.166 52.264 52.037 0.103 0.000 0.763 40 A CB -0.415 18.644 19.000 0.098 0.000 1.024 40 A HN 0.838 nan 8.150 nan 0.000 0.502 41 L N 2.392 123.735 121.223 0.199 0.000 2.609 41 L HA 0.412 4.752 4.340 0.000 0.000 0.230 41 L C 1.050 178.056 176.870 0.226 0.000 1.064 41 L CA 0.548 55.569 54.840 0.303 0.000 0.873 41 L CB 0.351 42.631 42.059 0.369 0.000 1.139 41 L HN 0.839 nan 8.230 nan 0.000 0.490 42 G N 0.080 108.987 108.800 0.179 0.000 2.405 42 G HA2 0.334 4.294 3.960 0.000 0.000 0.312 42 G HA3 0.334 4.294 3.960 0.000 0.000 0.312 42 G C -2.079 172.899 174.900 0.130 0.000 1.579 42 G CA -0.639 44.506 45.100 0.076 0.000 0.933 42 G HN 0.079 nan 8.290 nan 0.000 0.628 43 W N 1.596 122.896 121.300 0.000 0.000 2.864 43 W HA 0.875 5.535 4.660 0.000 0.000 0.343 43 W C -0.421 176.091 176.519 -0.011 0.000 1.109 43 W CA -1.172 56.170 57.345 -0.005 0.000 1.192 43 W CB 1.474 30.930 29.460 -0.006 0.000 1.426 43 W HN 1.050 nan 8.180 nan 0.000 0.529 44 A N 1.355 124.279 122.820 0.173 0.000 2.347 44 A HA 0.899 5.219 4.320 0.000 0.000 0.301 44 A C -0.920 176.832 177.584 0.281 0.000 1.163 44 A CA -0.798 51.251 52.037 0.020 0.000 0.860 44 A CB 1.697 20.695 19.000 -0.005 0.000 1.367 44 A HN 0.733 nan 8.150 nan 0.000 0.461 45 T N -1.833 112.811 114.554 0.150 0.000 3.393 45 T HA 0.482 4.832 4.350 0.000 0.000 0.359 45 T C 0.546 175.299 174.700 0.088 0.000 1.380 45 T CA 0.408 62.634 62.100 0.209 0.000 1.132 45 T CB 0.890 69.990 68.868 0.386 0.000 1.284 45 T HN 1.670 nan 8.240 nan 0.000 0.477 46 A N 3.449 126.334 122.820 0.108 0.000 1.877 46 A HA 0.201 4.521 4.320 0.000 0.000 0.216 46 A C 2.375 179.980 177.584 0.036 0.000 1.186 46 A CA 2.331 54.433 52.037 0.109 0.000 0.620 46 A CB -1.333 17.798 19.000 0.217 0.000 0.822 46 A HN 1.238 nan 8.150 nan 0.000 0.443 47 G N -0.865 107.987 108.800 0.087 0.000 2.462 47 G HA2 0.029 3.989 3.960 0.000 0.000 0.220 47 G HA3 0.029 3.989 3.960 0.000 0.000 0.220 47 G C 1.285 176.184 174.900 -0.000 0.000 1.121 47 G CA 1.224 46.364 45.100 0.066 0.000 0.758 47 G HN 0.806 nan 8.290 nan 0.000 0.559 48 G N -0.516 108.283 108.800 -0.003 0.000 3.042 48 G HA2 0.248 4.208 3.960 0.000 0.000 0.212 48 G HA3 0.248 4.208 3.960 0.000 0.000 0.212 48 G C 0.694 175.501 174.900 -0.155 0.000 1.166 48 G CA 0.226 45.303 45.100 -0.040 0.000 0.767 48 G HN 0.286 nan 8.290 nan 0.000 0.546 49 S N 1.168 116.704 115.700 -0.275 0.000 3.940 49 S HA 0.476 4.946 4.470 0.000 0.000 0.210 49 S C 1.450 175.591 174.600 -0.764 0.000 1.419 49 S CA 0.069 57.995 58.200 -0.457 0.000 0.912 49 S CB 0.068 62.986 63.200 -0.470 0.000 1.489 49 S HN 0.842 nan 8.310 nan 0.000 0.469 50 G N 3.424 111.976 108.800 -0.413 0.000 3.099 50 G HA2 -0.363 3.597 3.960 0.000 0.000 0.331 50 G HA3 -0.363 3.597 3.960 0.000 0.000 0.331 50 G C 0.117 174.863 174.900 -0.257 0.000 1.216 50 G CA 0.607 45.524 45.100 -0.305 0.000 0.977 50 G HN 0.804 nan 8.290 nan 0.000 0.600 51 F N 2.508 122.473 119.950 0.024 0.000 2.629 51 F HA 0.715 5.242 4.527 -0.000 0.000 0.377 51 F C 1.028 176.848 175.800 0.032 0.000 1.101 51 F CA 0.177 58.194 58.000 0.027 0.000 1.301 51 F CB 0.216 39.234 39.000 0.030 0.000 1.062 51 F HN 0.615 nan 8.300 nan 0.000 0.583 52 R N 1.746 122.386 120.500 0.233 0.000 2.792 52 R HA 0.579 4.919 4.340 0.000 0.000 0.100 52 R C 1.584 177.978 176.300 0.156 0.000 0.904 52 R CA 0.140 56.337 56.100 0.163 0.000 0.707 52 R CB -0.249 30.101 30.300 0.084 0.000 0.663 52 R HN 0.862 nan 8.270 nan 0.000 0.354 53 G N 0.422 109.284 108.800 0.103 0.000 3.133 53 G HA2 -0.391 3.569 3.960 0.000 0.000 0.357 53 G HA3 -0.391 3.569 3.960 0.000 0.000 0.357 53 G C 0.824 175.776 174.900 0.085 0.000 1.229 53 G CA 2.029 47.179 45.100 0.082 0.000 1.018 53 G HN 0.666 nan 8.290 nan 0.000 0.635 54 S N -1.437 114.315 115.700 0.086 0.000 2.702 54 S HA 0.224 4.694 4.470 0.000 0.000 0.257 54 S C 1.558 176.192 174.600 0.056 0.000 0.981 54 S CA 0.970 59.215 58.200 0.075 0.000 1.414 54 S CB -0.002 63.231 63.200 0.056 0.000 1.239 54 S HN 0.537 nan 8.310 nan 0.000 0.676 55 R N 1.775 122.308 120.500 0.056 0.000 2.200 55 R HA -0.087 4.253 4.340 0.000 0.000 0.234 55 R C 1.752 177.975 176.300 -0.128 0.000 1.127 55 R CA 1.391 57.475 56.100 -0.027 0.000 0.989 55 R CB -0.102 30.194 30.300 -0.007 0.000 0.869 55 R HN 0.482 nan 8.270 nan 0.000 0.459 56 K N -0.366 120.058 120.400 0.040 0.000 2.867 56 K HA 0.013 4.333 4.320 0.000 0.000 0.318 56 K C 1.203 177.806 176.600 0.006 0.000 1.081 56 K CA 0.756 57.085 56.287 0.070 0.000 1.275 56 K CB -0.808 31.910 32.500 0.364 0.000 1.472 56 K HN -0.001 nan 8.250 nan 0.000 0.514 57 S N -0.621 115.120 115.700 0.069 0.000 3.953 57 S HA -0.274 4.196 4.470 0.000 0.000 0.305 57 S C 0.618 175.211 174.600 -0.013 0.000 1.776 57 S CA 2.769 60.982 58.200 0.023 0.000 4.019 57 S CB -2.436 60.774 63.200 0.017 0.000 0.665 57 S HN 1.135 nan 8.310 nan 0.000 0.461 58 T N 5.322 119.853 114.554 -0.038 0.000 2.860 58 T HA 0.104 4.454 4.350 0.000 0.000 0.295 58 T C -0.643 174.060 174.700 0.004 0.000 1.041 58 T CA 0.305 62.384 62.100 -0.034 0.000 1.132 58 T CB 0.621 69.452 68.868 -0.062 0.000 1.072 58 T HN 0.504 nan 8.240 nan 0.000 0.504 59 P HA -0.153 nan 4.420 nan 0.000 0.213 59 P C 1.376 178.740 177.300 0.106 0.000 1.170 59 P CA 1.488 64.627 63.100 0.065 0.000 0.902 59 P CB -0.225 31.528 31.700 0.089 0.000 0.789 60 F N -0.050 119.879 119.950 -0.034 0.000 2.605 60 F HA -0.036 4.491 4.527 -0.000 0.000 0.296 60 F C 2.375 178.170 175.800 -0.007 0.000 1.146 60 F CA 0.981 58.969 58.000 -0.019 0.000 1.478 60 F CB -0.739 38.240 39.000 -0.035 0.000 1.107 60 F HN -0.002 nan 8.300 nan 0.000 0.600 61 A N -1.220 121.649 122.820 0.081 0.000 2.063 61 A HA 0.376 4.696 4.320 0.000 0.000 0.211 61 A C 2.225 179.983 177.584 0.290 0.000 1.177 61 A CA 0.741 52.822 52.037 0.074 0.000 0.759 61 A CB -0.695 18.124 19.000 -0.302 0.000 0.857 61 A HN 0.202 nan 8.150 nan 0.000 0.468 62 A N 0.698 123.601 122.820 0.140 0.000 1.975 62 A HA -0.079 4.241 4.320 0.000 0.000 0.215 62 A C 2.153 179.771 177.584 0.056 0.000 1.170 62 A CA 1.312 53.418 52.037 0.114 0.000 0.656 62 A CB -0.578 18.459 19.000 0.062 0.000 0.821 62 A HN 0.696 nan 8.150 nan 0.000 0.449 63 Q N -0.481 119.314 119.800 -0.008 0.000 2.096 63 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 63 Q C 1.750 177.724 176.000 -0.044 0.000 0.982 63 Q CA 1.897 57.655 55.803 -0.076 0.000 0.850 63 Q CB -0.878 27.723 28.738 -0.228 0.000 0.901 63 Q HN 0.329 nan 8.270 nan 0.000 0.422 64 V N 0.513 120.429 119.914 0.003 0.000 2.913 64 V HA -0.123 3.997 4.120 0.000 0.000 0.260 64 V C 2.002 178.104 176.094 0.013 0.000 1.098 64 V CA 1.423 63.739 62.300 0.026 0.000 1.121 64 V CB -0.351 31.541 31.823 0.114 0.000 0.714 64 V HN 0.541 nan 8.190 nan 0.000 0.487 65 A N 0.036 122.875 122.820 0.032 0.000 1.843 65 A HA 0.172 4.492 4.320 0.000 0.000 0.213 65 A C 2.434 180.013 177.584 -0.009 0.000 1.239 65 A CA 1.384 53.422 52.037 0.003 0.000 0.606 65 A CB -1.198 17.832 19.000 0.049 0.000 0.903 65 A HN 0.718 nan 8.150 nan 0.000 0.455 66 A N 0.656 123.479 122.820 0.005 0.000 1.986 66 A HA -0.222 4.098 4.320 0.000 0.000 0.220 66 A C 1.956 179.524 177.584 -0.028 0.000 1.171 66 A CA 1.998 54.028 52.037 -0.011 0.000 0.640 66 A CB -0.767 18.224 19.000 -0.016 0.000 0.811 66 A HN 0.805 nan 8.150 nan 0.000 0.451 67 E N -0.286 119.904 120.200 -0.017 0.000 2.268 67 E HA -0.208 4.142 4.350 0.000 0.000 0.195 67 E C 1.994 178.597 176.600 0.005 0.000 0.995 67 E CA 0.979 57.384 56.400 0.007 0.000 0.836 67 E CB -0.311 29.389 29.700 -0.001 0.000 0.763 67 E HN 0.615 nan 8.360 nan 0.000 0.491 68 R N 0.016 120.497 120.500 -0.032 0.000 2.237 68 R HA -0.055 4.285 4.340 0.000 0.000 0.219 68 R C 1.671 177.928 176.300 -0.070 0.000 1.080 68 R CA 1.135 57.197 56.100 -0.062 0.000 0.995 68 R CB -0.286 29.952 30.300 -0.104 0.000 0.875 68 R HN 0.324 nan 8.270 nan 0.000 0.462 69 C N -0.253 119.018 119.300 -0.049 0.000 2.440 69 C HA 0.027 4.487 4.460 0.000 0.000 0.278 69 C C 2.470 177.485 174.990 0.041 0.000 1.295 69 C CA 0.716 59.707 59.018 -0.044 0.000 1.738 69 C CB -0.703 27.005 27.740 -0.052 0.000 1.987 69 C HN 0.594 nan 8.230 nan 0.000 0.492 70 A N -0.404 122.497 122.820 0.135 0.000 2.276 70 A HA -0.100 4.220 4.320 0.000 0.000 0.205 70 A C 1.434 179.048 177.584 0.050 0.000 1.234 70 A CA 1.518 53.687 52.037 0.219 0.000 0.797 70 A CB -0.400 18.755 19.000 0.258 0.000 0.769 70 A HN 0.588 nan 8.150 nan 0.000 0.491 71 D N -2.646 117.750 120.400 -0.007 0.000 2.500 71 D HA 0.411 5.051 4.640 0.000 0.000 0.218 71 D C 1.347 177.592 176.300 -0.092 0.000 1.140 71 D CA 0.919 54.887 54.000 -0.053 0.000 0.830 71 D CB 0.683 41.446 40.800 -0.061 0.000 1.055 71 D HN 0.282 nan 8.370 nan 0.000 0.512 72 A N -0.419 122.338 122.820 -0.105 0.000 1.975 72 A HA 0.163 4.483 4.320 0.000 0.000 0.197 72 A C 1.445 178.914 177.584 -0.191 0.000 1.537 72 A CA 0.315 52.257 52.037 -0.157 0.000 0.972 72 A CB 0.259 19.139 19.000 -0.200 0.000 1.019 72 A HN 0.042 nan 8.150 nan 0.000 0.488 73 V N -0.038 119.804 119.914 -0.121 0.000 3.577 73 V HA 0.131 4.251 4.120 0.000 0.000 0.294 73 V C 1.587 177.633 176.094 -0.081 0.000 1.317 73 V CA 1.169 63.395 62.300 -0.123 0.000 1.169 73 V CB -0.255 31.598 31.823 0.049 0.000 1.011 73 V HN 0.276 nan 8.190 nan 0.000 0.426 74 K N 0.644 120.993 120.400 -0.084 0.000 2.400 74 K HA 0.109 4.429 4.320 0.000 0.000 0.194 74 K C 1.933 178.470 176.600 -0.106 0.000 1.033 74 K CA 0.347 56.605 56.287 -0.048 0.000 1.021 74 K CB -0.015 32.458 32.500 -0.045 0.000 0.808 74 K HN 0.265 nan 8.250 nan 0.000 0.505 75 E N -0.629 119.428 120.200 -0.239 0.000 2.333 75 E HA -0.145 4.205 4.350 0.000 0.000 0.198 75 E C 0.892 177.434 176.600 -0.098 0.000 1.007 75 E CA 0.965 57.233 56.400 -0.220 0.000 0.845 75 E CB 0.034 29.542 29.700 -0.319 0.000 0.766 75 E HN 0.472 nan 8.360 nan 0.000 0.507 76 Y N -0.380 119.934 120.300 0.023 0.000 2.483 76 Y HA 0.276 4.826 4.550 0.000 0.000 0.243 76 Y C 1.626 177.537 175.900 0.018 0.000 1.024 76 Y CA 0.150 58.265 58.100 0.025 0.000 1.091 76 Y CB 0.358 38.842 38.460 0.041 0.000 1.034 76 Y HN 0.054 nan 8.280 nan 0.000 0.475 77 G N -0.080 108.862 108.800 0.235 0.000 4.154 77 G HA2 0.040 4.000 3.960 0.000 0.000 0.228 77 G HA3 0.040 4.000 3.960 0.000 0.000 0.228 77 G C -0.870 174.097 174.900 0.112 0.000 2.157 77 G CA -0.707 44.461 45.100 0.113 0.000 1.088 77 G HN 0.091 nan 8.290 nan 0.000 0.506 78 I N 1.467 122.142 120.570 0.175 0.000 2.818 78 I HA 0.032 4.202 4.170 0.000 0.000 0.285 78 I C 1.362 177.563 176.117 0.141 0.000 1.160 78 I CA 0.729 62.153 61.300 0.207 0.000 1.370 78 I CB 0.180 38.404 38.000 0.374 0.000 1.440 78 I HN 0.300 nan 8.210 nan 0.000 0.555 79 K N 4.059 124.515 120.400 0.094 0.000 2.243 79 K HA -0.008 4.312 4.320 0.000 0.000 0.201 79 K C 0.665 177.316 176.600 0.085 0.000 1.051 79 K CA 0.547 56.865 56.287 0.051 0.000 0.970 79 K CB 0.141 32.660 32.500 0.032 0.000 0.755 79 K HN 0.545 nan 8.250 nan 0.000 0.465 80 N N 0.038 118.808 118.700 0.117 0.000 2.610 80 N HA 0.496 5.236 4.740 0.000 0.000 0.264 80 N C -2.045 173.536 175.510 0.120 0.000 1.348 80 N CA -0.910 52.209 53.050 0.114 0.000 0.819 80 N CB 1.557 40.083 38.487 0.066 0.000 1.521 80 N HN 0.030 nan 8.380 nan 0.000 0.497 81 L N -2.061 119.215 121.223 0.089 0.000 2.789 81 L HA 0.635 4.975 4.340 0.000 0.000 0.258 81 L C -1.343 175.532 176.870 0.008 0.000 0.966 81 L CA -0.829 54.037 54.840 0.044 0.000 0.916 81 L CB 1.647 43.720 42.059 0.024 0.000 1.475 81 L HN 0.522 nan 8.230 nan 0.000 0.418 82 E N 0.869 121.059 120.200 -0.017 0.000 2.330 82 E HA 0.713 5.063 4.350 0.000 0.000 0.256 82 E C -1.026 175.533 176.600 -0.068 0.000 1.146 82 E CA -0.946 55.432 56.400 -0.036 0.000 0.945 82 E CB 2.231 31.907 29.700 -0.040 0.000 1.182 82 E HN 0.549 nan 8.360 nan 0.000 0.480 83 V N -0.612 119.257 119.914 -0.074 0.000 2.588 83 V HA 0.546 4.666 4.120 0.000 0.000 0.304 83 V C -0.739 175.287 176.094 -0.112 0.000 1.042 83 V CA -0.896 61.350 62.300 -0.091 0.000 0.877 83 V CB 1.444 33.231 31.823 -0.060 0.000 0.996 83 V HN 0.572 nan 8.190 nan 0.000 0.425 84 M N 4.660 124.166 119.600 -0.157 0.000 2.018 84 M HA 0.583 5.063 4.480 0.000 0.000 0.311 84 M C -1.118 175.146 176.300 -0.060 0.000 0.928 84 M CA -0.143 55.058 55.300 -0.165 0.000 0.911 84 M CB 1.369 33.716 32.600 -0.420 0.000 1.447 84 M HN 0.633 nan 8.290 nan 0.000 0.407 85 V N 4.219 124.118 119.914 -0.025 0.000 2.407 85 V HA 0.548 4.668 4.120 0.000 0.000 0.278 85 V C -0.267 175.842 176.094 0.025 0.000 1.037 85 V CA -0.640 61.663 62.300 0.004 0.000 0.900 85 V CB 1.464 33.282 31.823 -0.008 0.000 0.983 85 V HN 0.701 nan 8.190 nan 0.000 0.459 86 K N 3.296 123.723 120.400 0.044 0.000 2.422 86 K HA 0.688 5.008 4.320 0.000 0.000 0.251 86 K C -0.059 176.534 176.600 -0.012 0.000 0.933 86 K CA 0.202 56.519 56.287 0.049 0.000 0.798 86 K CB 1.998 34.575 32.500 0.129 0.000 1.238 86 K HN 1.198 nan 8.250 nan 0.000 0.428 87 G N 3.741 112.537 108.800 -0.006 0.000 2.778 87 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 87 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 87 G C -2.751 172.135 174.900 -0.023 0.000 1.309 87 G CA -0.610 44.478 45.100 -0.021 0.000 0.904 87 G HN 0.476 nan 8.290 nan 0.000 0.593 88 P HA 0.622 nan 4.420 nan 0.000 0.277 88 P C 0.660 177.801 177.300 -0.264 0.000 1.271 88 P CA 0.951 64.024 63.100 -0.046 0.000 0.795 88 P CB 1.458 33.208 31.700 0.084 0.000 1.101 89 G N -0.207 108.329 108.800 -0.441 0.000 2.335 89 G HA2 0.044 4.004 3.960 0.000 0.000 0.592 89 G HA3 0.044 4.004 3.960 0.000 0.000 0.592 89 G C -3.073 171.636 174.900 -0.319 0.000 1.442 89 G CA -0.822 43.900 45.100 -0.630 0.000 0.976 89 G HN 0.444 nan 8.290 nan 0.000 0.652 90 P HA 0.305 nan 4.420 nan 0.000 0.238 90 P C 0.793 178.047 177.300 -0.077 0.000 1.729 90 P CA 0.975 63.995 63.100 -0.133 0.000 1.055 90 P CB -0.072 31.564 31.700 -0.106 0.000 1.980 91 G N 1.358 110.114 108.800 -0.074 0.000 4.636 91 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 91 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 91 G C 0.951 175.830 174.900 -0.035 0.000 0.829 91 G CA -0.327 44.751 45.100 -0.036 0.000 0.833 91 G HN 0.223 nan 8.290 nan 0.000 0.510 92 R N 0.075 120.547 120.500 -0.046 0.000 2.128 92 R HA 0.241 4.581 4.340 0.000 0.000 0.211 92 R C 1.962 178.248 176.300 -0.024 0.000 1.067 92 R CA 1.077 57.156 56.100 -0.035 0.000 1.010 92 R CB 0.263 30.537 30.300 -0.043 0.000 0.922 92 R HN 0.415 nan 8.270 nan 0.000 0.457 93 E N 0.406 120.594 120.200 -0.021 0.000 2.110 93 E HA -0.057 4.293 4.350 0.000 0.000 0.193 93 E C 1.849 178.442 176.600 -0.012 0.000 0.950 93 E CA 0.579 56.973 56.400 -0.011 0.000 0.840 93 E CB 0.074 29.773 29.700 -0.003 0.000 0.809 93 E HN 0.055 nan 8.360 nan 0.000 0.465 94 S N -0.009 115.684 115.700 -0.010 0.000 2.378 94 S HA -0.290 4.180 4.470 0.000 0.000 0.229 94 S C 2.147 176.720 174.600 -0.045 0.000 1.052 94 S CA 2.524 60.708 58.200 -0.027 0.000 1.084 94 S CB -0.988 62.201 63.200 -0.019 0.000 0.950 94 S HN 0.518 nan 8.310 nan 0.000 0.440 95 T N 1.245 115.781 114.554 -0.031 0.000 2.622 95 T HA -0.108 4.242 4.350 0.000 0.000 0.266 95 T C 1.778 176.455 174.700 -0.037 0.000 1.047 95 T CA 1.964 64.045 62.100 -0.031 0.000 1.159 95 T CB -0.689 68.168 68.868 -0.018 0.000 0.863 95 T HN 0.531 nan 8.240 nan 0.000 0.422 96 I N 0.468 121.020 120.570 -0.030 0.000 2.194 96 I HA -0.211 3.959 4.170 0.000 0.000 0.246 96 I C 3.061 179.168 176.117 -0.017 0.000 1.093 96 I CA 1.537 62.821 61.300 -0.027 0.000 1.355 96 I CB -0.503 37.485 38.000 -0.020 0.000 1.046 96 I HN 0.248 nan 8.210 nan 0.000 0.413 97 R N 0.936 121.425 120.500 -0.018 0.000 2.075 97 R HA -0.151 4.189 4.340 0.000 0.000 0.230 97 R C 2.550 178.840 176.300 -0.017 0.000 1.140 97 R CA 1.693 57.785 56.100 -0.014 0.000 0.928 97 R CB -0.676 29.612 30.300 -0.020 0.000 0.834 97 R HN 0.379 nan 8.270 nan 0.000 0.429 98 A N 1.463 124.256 122.820 -0.044 0.000 1.958 98 A HA -0.174 4.146 4.320 0.000 0.000 0.221 98 A C 2.165 179.759 177.584 0.017 0.000 1.178 98 A CA 1.260 53.273 52.037 -0.040 0.000 0.642 98 A CB -0.588 18.369 19.000 -0.072 0.000 0.816 98 A HN 0.197 nan 8.150 nan 0.000 0.453 99 L N 0.244 121.471 121.223 0.006 0.000 2.201 99 L HA -0.145 4.195 4.340 0.000 0.000 0.212 99 L C 2.321 179.273 176.870 0.136 0.000 1.105 99 L CA 1.823 56.680 54.840 0.028 0.000 0.775 99 L CB -1.039 40.968 42.059 -0.088 0.000 0.913 99 L HN 0.651 nan 8.230 nan 0.000 0.440 100 N N 0.275 119.022 118.700 0.078 0.000 2.416 100 N HA -0.080 4.660 4.740 0.000 0.000 0.177 100 N C 1.607 177.164 175.510 0.079 0.000 1.036 100 N CA 1.073 54.173 53.050 0.084 0.000 0.901 100 N CB 0.562 39.075 38.487 0.043 0.000 0.976 100 N HN 0.252 nan 8.380 nan 0.000 0.444 101 A N 0.596 123.455 122.820 0.065 0.000 1.984 101 A HA 0.337 4.657 4.320 0.000 0.000 0.214 101 A C 2.310 179.925 177.584 0.051 0.000 1.173 101 A CA 0.919 52.981 52.037 0.042 0.000 0.673 101 A CB -0.619 18.391 19.000 0.017 0.000 0.830 101 A HN 0.327 nan 8.150 nan 0.000 0.453 102 A N -1.366 121.520 122.820 0.110 0.000 2.032 102 A HA 0.222 4.542 4.320 0.000 0.000 0.221 102 A C 2.030 179.594 177.584 -0.034 0.000 1.165 102 A CA 2.190 54.298 52.037 0.117 0.000 0.645 102 A CB -0.731 18.492 19.000 0.371 0.000 0.807 102 A HN 1.767 nan 8.150 nan 0.000 0.453 103 G N -3.235 105.556 108.800 -0.015 0.000 2.545 103 G HA2 -0.108 3.852 3.960 0.000 0.000 0.195 103 G HA3 -0.108 3.852 3.960 0.000 0.000 0.195 103 G C 0.165 174.982 174.900 -0.138 0.000 1.009 103 G CA -0.179 44.838 45.100 -0.139 0.000 0.703 103 G HN 0.351 nan 8.290 nan 0.000 0.479 104 F N 1.402 121.351 119.950 -0.002 0.000 2.586 104 F HA 0.615 5.142 4.527 0.000 0.000 0.344 104 F C 1.566 177.367 175.800 0.002 0.000 1.188 104 F CA 0.444 58.446 58.000 0.003 0.000 1.359 104 F CB 0.355 39.358 39.000 0.006 0.000 1.129 104 F HN 0.218 nan 8.300 nan 0.000 0.609 105 R N 0.483 121.100 120.500 0.195 0.000 0.889 105 R HA 0.748 5.088 4.340 0.000 0.000 0.066 105 R C -1.183 175.175 176.300 0.096 0.000 0.815 105 R CA -0.119 56.044 56.100 0.106 0.000 2.116 105 R CB 0.028 30.372 30.300 0.074 0.000 0.734 105 R HN 0.595 nan 8.270 nan 0.000 0.766 106 I N -2.198 118.411 120.570 0.064 0.000 2.614 106 I HA 0.119 4.289 4.170 0.000 0.000 0.300 106 I C -0.838 175.295 176.117 0.027 0.000 1.825 106 I CA 0.370 61.694 61.300 0.040 0.000 0.951 106 I CB 1.620 39.638 38.000 0.030 0.000 1.487 106 I HN 0.721 nan 8.210 nan 0.000 0.581 107 T N 1.812 116.375 114.554 0.015 0.000 3.098 107 T HA 0.412 4.762 4.350 0.000 0.000 0.256 107 T C -0.096 174.606 174.700 0.002 0.000 0.921 107 T CA 0.331 62.437 62.100 0.010 0.000 0.916 107 T CB -0.036 68.838 68.868 0.010 0.000 1.246 107 T HN 0.772 nan 8.240 nan 0.000 0.511 108 N N 0.414 119.111 118.700 -0.005 0.000 3.126 108 N HA 0.289 5.029 4.740 0.000 0.000 0.233 108 N C -2.159 173.339 175.510 -0.020 0.000 1.069 108 N CA -0.560 52.484 53.050 -0.010 0.000 1.071 108 N CB 0.688 39.169 38.487 -0.011 0.000 1.683 108 N HN 0.229 nan 8.380 nan 0.000 0.586 109 I N 1.789 122.349 120.570 -0.017 0.000 2.437 109 I HA 0.650 4.820 4.170 0.000 0.000 0.298 109 I C -0.052 176.053 176.117 -0.021 0.000 0.984 109 I CA -0.582 60.704 61.300 -0.022 0.000 1.214 109 I CB 1.910 39.901 38.000 -0.015 0.000 1.365 109 I HN 0.711 nan 8.210 nan 0.000 0.469 110 T N 0.145 114.683 114.554 -0.027 0.000 2.885 110 T HA 0.309 4.659 4.350 0.000 0.000 0.322 110 T C -1.306 173.385 174.700 -0.015 0.000 1.387 110 T CA -0.894 61.195 62.100 -0.019 0.000 1.041 110 T CB 2.056 70.911 68.868 -0.021 0.000 1.287 110 T HN 0.530 nan 8.240 nan 0.000 0.491 111 D N 1.294 121.693 120.400 -0.002 0.000 2.427 111 D HA 0.408 5.048 4.640 0.000 0.000 0.226 111 D C 1.007 177.319 176.300 0.020 0.000 1.076 111 D CA -0.746 53.258 54.000 0.008 0.000 0.849 111 D CB 1.036 41.843 40.800 0.010 0.000 1.052 111 D HN 0.600 nan 8.370 nan 0.000 0.515 112 V N 1.480 121.412 119.914 0.029 0.000 3.331 112 V HA 0.278 4.398 4.120 0.000 0.000 0.332 112 V C 0.563 176.694 176.094 0.061 0.000 1.341 112 V CA -0.444 61.885 62.300 0.047 0.000 1.218 112 V CB -0.794 31.067 31.823 0.063 0.000 1.152 112 V HN 0.416 nan 8.190 nan 0.000 0.445 113 T N 5.317 119.902 114.554 0.051 0.000 2.908 113 T HA 0.167 4.517 4.350 0.000 0.000 0.301 113 T C -1.996 172.739 174.700 0.058 0.000 1.019 113 T CA 0.003 62.136 62.100 0.054 0.000 1.152 113 T CB 0.647 69.540 68.868 0.042 0.000 0.966 113 T HN 0.501 nan 8.240 nan 0.000 0.540 114 P HA 0.157 nan 4.420 nan 0.000 0.267 114 P C -0.781 176.556 177.300 0.061 0.000 1.328 114 P CA -0.434 62.700 63.100 0.058 0.000 0.990 114 P CB -0.447 31.287 31.700 0.056 0.000 1.168 115 I N 4.366 124.981 120.570 0.076 0.000 2.361 115 I HA 0.387 4.557 4.170 0.000 0.000 0.282 115 I C -1.621 174.593 176.117 0.162 0.000 1.075 115 I CA -2.883 58.475 61.300 0.097 0.000 1.205 115 I CB -0.045 38.008 38.000 0.088 0.000 1.406 115 I HN 0.122 nan 8.210 nan 0.000 0.481 116 P HA 0.143 nan 4.420 nan 0.000 0.274 116 P C -0.555 176.972 177.300 0.378 0.000 1.260 116 P CA 0.005 63.205 63.100 0.167 0.000 0.793 116 P CB 0.586 32.333 31.700 0.078 0.000 1.048 117 H N -0.349 118.725 119.070 0.008 0.000 2.507 117 H HA 0.246 4.802 4.556 -0.000 0.000 0.271 117 H C -0.122 175.209 175.328 0.005 0.000 1.224 117 H CA -0.774 55.278 56.048 0.006 0.000 1.000 117 H CB -1.409 28.356 29.762 0.006 0.000 1.663 117 H HN 0.427 nan 8.280 nan 0.000 0.548 118 N N -0.036 118.732 118.700 0.114 0.000 2.643 118 N HA -0.134 4.606 4.740 0.000 0.000 0.267 118 N C 0.718 176.258 175.510 0.051 0.000 1.158 118 N CA 0.827 53.914 53.050 0.062 0.000 0.684 118 N CB -0.763 37.752 38.487 0.046 0.000 0.879 118 N HN 0.693 nan 8.380 nan 0.000 0.553 119 G N -0.094 108.730 108.800 0.040 0.000 2.487 119 G HA2 0.216 4.176 3.960 0.000 0.000 0.212 119 G HA3 0.216 4.176 3.960 0.000 0.000 0.212 119 G C 0.226 175.135 174.900 0.015 0.000 1.988 119 G CA 0.369 45.483 45.100 0.024 0.000 0.724 119 G HN 0.581 nan 8.290 nan 0.000 0.755 120 C N 1.492 120.799 119.300 0.012 0.000 2.657 120 C HA 0.527 4.987 4.460 0.000 0.000 0.404 120 C C 0.833 175.828 174.990 0.008 0.000 1.291 120 C CA -0.573 58.450 59.018 0.008 0.000 2.218 120 C CB 0.289 28.032 27.740 0.006 0.000 2.687 120 C HN 0.442 nan 8.230 nan 0.000 0.634 121 R N 3.721 124.224 120.500 0.004 0.000 2.205 121 R HA 0.232 4.572 4.340 0.000 0.000 0.342 121 R C -1.816 174.484 176.300 -0.001 0.000 1.058 121 R CA -0.727 55.374 56.100 0.002 0.000 0.904 121 R CB 0.368 30.669 30.300 0.001 0.000 1.089 121 R HN 0.694 nan 8.270 nan 0.000 0.471 122 P HA 0.090 nan 4.420 nan 0.000 0.270 122 P C -2.509 174.785 177.300 -0.010 0.000 1.221 122 P CA -0.790 62.306 63.100 -0.007 0.000 0.788 122 P CB -0.280 31.415 31.700 -0.009 0.000 0.904 123 P HA 0.102 nan 4.420 nan 0.000 0.271 123 P C 0.725 178.014 177.300 -0.018 0.000 1.216 123 P CA -0.226 62.864 63.100 -0.016 0.000 0.771 123 P CB 1.354 33.042 31.700 -0.019 0.000 0.864 124 K N 3.018 123.409 120.400 -0.015 0.000 1.969 124 K HA -0.165 4.155 4.320 0.000 0.000 0.216 124 K C 0.810 177.398 176.600 -0.020 0.000 1.048 124 K CA 1.326 57.604 56.287 -0.015 0.000 0.948 124 K CB -0.220 32.273 32.500 -0.012 0.000 0.726 124 K HN 0.429 nan 8.250 nan 0.000 0.442 125 K N -0.794 119.595 120.400 -0.019 0.000 2.035 125 K HA -0.238 4.082 4.320 0.000 0.000 0.469 125 K C -1.090 175.497 176.600 -0.022 0.000 1.683 125 K CA 1.467 57.741 56.287 -0.022 0.000 0.931 125 K CB -0.372 32.110 32.500 -0.030 0.000 1.373 125 K HN 0.404 nan 8.250 nan 0.000 0.781 126 R N 0.385 120.870 120.500 -0.025 0.000 3.856 126 R HA -0.238 4.102 4.340 0.000 0.000 0.090 126 R C 0.282 176.571 176.300 -0.019 0.000 0.558 126 R CA 1.688 57.773 56.100 -0.024 0.000 0.705 126 R CB -0.675 29.605 30.300 -0.033 0.000 1.208 126 R HN 0.655 nan 8.270 nan 0.000 0.192 127 R N 1.050 121.542 120.500 -0.014 0.000 2.880 127 R HA 0.150 4.490 4.340 0.000 0.000 0.189 127 R C -0.754 175.541 176.300 -0.008 0.000 1.460 127 R CA -0.199 55.895 56.100 -0.011 0.000 1.164 127 R CB 0.295 30.589 30.300 -0.010 0.000 1.533 127 R HN 0.465 nan 8.270 nan 0.000 0.666 128 V N 0.000 119.909 119.914 -0.008 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 128 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556