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 1ijn_1_B DATA FIRST_RESID 10 DATA SEQUENCE APLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPCSYSTT AVVTN 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.578 177.584 -0.010 0.000 1.274 10 A CA 0.000 52.037 52.037 0.000 0.000 0.836 10 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 11 P HA 0.150 nan 4.420 nan 0.000 0.233 11 P C 0.066 177.304 177.300 -0.104 0.000 1.167 11 P CA 0.557 63.676 63.100 0.032 0.000 0.770 11 P CB 0.145 31.969 31.700 0.208 0.000 0.837 12 L N -0.032 121.009 121.223 -0.303 0.000 2.381 12 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 12 L C -0.867 175.899 176.870 -0.173 0.000 0.988 12 L CA -0.625 54.015 54.840 -0.334 0.000 0.824 12 L CB 1.899 43.555 42.059 -0.672 0.000 1.263 12 L HN -0.227 nan 8.230 nan 0.000 0.410 13 M N 4.744 124.270 119.600 -0.123 0.000 2.531 13 M HA 0.615 5.095 4.480 -0.000 0.000 0.286 13 M C -1.916 174.300 176.300 -0.141 0.000 1.232 13 M CA -0.595 54.621 55.300 -0.139 0.000 0.877 13 M CB 2.466 34.999 32.600 -0.112 0.000 1.726 13 M HN 0.325 nan 8.290 nan 0.000 0.463 14 V N 3.196 123.004 119.914 -0.177 0.000 2.588 14 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 14 V C -0.709 175.284 176.094 -0.168 0.000 1.042 14 V CA -0.838 61.374 62.300 -0.146 0.000 0.877 14 V CB 2.192 33.939 31.823 -0.126 0.000 0.996 14 V HN 0.818 nan 8.190 nan 0.000 0.425 15 K N 3.322 123.644 120.400 -0.130 0.000 2.397 15 K HA 0.823 5.143 4.320 -0.000 0.000 0.253 15 K C -1.831 174.705 176.600 -0.106 0.000 0.932 15 K CA -0.472 55.743 56.287 -0.121 0.000 0.795 15 K CB 2.173 34.617 32.500 -0.093 0.000 1.159 15 K HN 0.491 nan 8.250 nan 0.000 0.424 16 V N 5.574 125.414 119.914 -0.122 0.000 2.588 16 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 16 V C -0.635 175.380 176.094 -0.132 0.000 1.042 16 V CA -0.886 61.330 62.300 -0.140 0.000 0.877 16 V CB 1.531 33.229 31.823 -0.208 0.000 0.996 16 V HN 0.697 nan 8.190 nan 0.000 0.425 17 L N 2.991 124.157 121.223 -0.095 0.000 2.341 17 L HA 0.675 5.015 4.340 -0.000 0.000 0.267 17 L C -0.824 176.027 176.870 -0.032 0.000 1.009 17 L CA -0.601 54.208 54.840 -0.053 0.000 0.819 17 L CB 2.292 44.346 42.059 -0.007 0.000 1.323 17 L HN 0.559 nan 8.230 nan 0.000 0.425 18 D N 1.018 121.430 120.400 0.019 0.000 2.392 18 D HA 0.371 5.011 4.640 -0.000 0.000 0.228 18 D C 0.406 176.816 176.300 0.183 0.000 1.074 18 D CA -0.360 53.716 54.000 0.126 0.000 0.838 18 D CB 2.228 43.117 40.800 0.148 0.000 1.067 18 D HN 0.605 nan 8.370 nan 0.000 0.511 19 A N 3.312 126.272 122.820 0.233 0.000 2.167 19 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 19 A C 1.872 179.561 177.584 0.175 0.000 1.151 19 A CA 0.611 52.754 52.037 0.175 0.000 0.735 19 A CB 0.114 19.208 19.000 0.157 0.000 0.802 19 A HN 0.480 nan 8.150 nan 0.000 0.467 20 V N -0.515 119.555 119.914 0.260 0.000 2.331 20 V HA -0.101 4.019 4.120 -0.000 0.000 0.242 20 V C 2.421 178.616 176.094 0.167 0.000 1.034 20 V CA 1.820 64.245 62.300 0.209 0.000 1.027 20 V CB -0.579 31.416 31.823 0.287 0.000 0.667 20 V HN 0.494 nan 8.190 nan 0.000 0.457 21 R N 0.114 120.730 120.500 0.192 0.000 2.246 21 R HA 0.228 4.568 4.340 -0.000 0.000 0.199 21 R C 1.297 177.655 176.300 0.097 0.000 0.984 21 R CA 0.640 56.819 56.100 0.131 0.000 1.015 21 R CB 0.032 30.410 30.300 0.131 0.000 0.930 21 R HN 0.584 nan 8.270 nan 0.000 0.475 22 G N 1.639 110.499 108.800 0.101 0.000 2.353 22 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.294 22 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.294 22 G C -0.275 174.659 174.900 0.056 0.000 1.077 22 G CA 0.440 45.582 45.100 0.071 0.000 1.098 22 G HN 0.447 nan 8.290 nan 0.000 0.511 23 S N -1.767 113.968 115.700 0.058 0.000 2.636 23 S HA 0.834 5.304 4.470 -0.000 0.000 0.266 23 S C -3.307 171.308 174.600 0.026 0.000 1.147 23 S CA -1.108 57.116 58.200 0.040 0.000 0.815 23 S CB 2.190 65.417 63.200 0.046 0.000 1.119 23 S HN 0.179 nan 8.310 nan 0.000 0.470 24 P HA 0.437 nan 4.420 nan 0.000 0.269 24 P C -1.040 176.239 177.300 -0.035 0.000 1.215 24 P CA -0.162 62.924 63.100 -0.024 0.000 0.780 24 P CB 0.248 31.935 31.700 -0.022 0.000 0.898 25 A N 3.314 126.057 122.820 -0.127 0.000 2.260 25 A HA 0.475 4.795 4.320 -0.000 0.000 0.312 25 A C -0.052 177.433 177.584 -0.165 0.000 1.321 25 A CA -0.495 51.387 52.037 -0.259 0.000 0.928 25 A CB -0.717 17.877 19.000 -0.676 0.000 1.158 25 A HN 0.434 nan 8.150 nan 0.000 0.542 26 I N 2.033 122.607 120.570 0.007 0.000 2.437 26 I HA 0.272 4.441 4.170 -0.000 0.000 0.298 26 I C 1.102 177.244 176.117 0.042 0.000 0.984 26 I CA -0.492 60.814 61.300 0.010 0.000 1.214 26 I CB 1.208 39.225 38.000 0.027 0.000 1.365 26 I HN 0.904 nan 8.210 nan 0.000 0.469 27 N N 2.758 121.456 118.700 -0.003 0.000 2.776 27 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 27 N C -0.963 174.554 175.510 0.010 0.000 1.111 27 N CA -0.104 52.948 53.050 0.004 0.000 0.711 27 N CB -0.177 38.323 38.487 0.021 0.000 1.065 27 N HN 0.310 nan 8.380 nan 0.000 0.556 28 V N 1.359 121.245 119.914 -0.046 0.000 2.432 28 V HA 0.559 4.679 4.120 -0.000 0.000 0.275 28 V C 0.957 177.012 176.094 -0.065 0.000 1.043 28 V CA -0.191 62.065 62.300 -0.074 0.000 0.925 28 V CB 1.340 33.025 31.823 -0.231 0.000 0.985 28 V HN 0.353 nan 8.190 nan 0.000 0.466 29 A N 5.312 128.120 122.820 -0.020 0.000 2.440 29 A HA 0.630 4.950 4.320 -0.000 0.000 0.251 29 A C -0.363 177.214 177.584 -0.011 0.000 1.089 29 A CA -0.166 51.863 52.037 -0.013 0.000 0.779 29 A CB 0.448 19.495 19.000 0.079 0.000 1.022 29 A HN 0.724 nan 8.150 nan 0.000 0.492 30 V N 3.630 123.488 119.914 -0.093 0.000 2.638 30 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 30 V C -1.082 174.891 176.094 -0.201 0.000 1.052 30 V CA -0.536 61.719 62.300 -0.075 0.000 0.885 30 V CB 1.788 33.545 31.823 -0.109 0.000 0.999 30 V HN 0.996 nan 8.190 nan 0.000 0.424 31 H N 1.969 120.974 119.070 -0.109 0.000 2.547 31 H HA 0.713 5.269 4.556 0.000 0.000 0.342 31 H C -0.597 174.568 175.328 -0.272 0.000 1.048 31 H CA -0.491 55.419 56.048 -0.230 0.000 1.204 31 H CB 2.021 31.655 29.762 -0.214 0.000 1.493 31 H HN 0.450 nan 8.280 nan 0.000 0.511 32 V N 4.348 124.113 119.914 -0.248 0.000 2.483 32 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 32 V C -0.606 175.331 176.094 -0.261 0.000 1.035 32 V CA -0.648 61.608 62.300 -0.072 0.000 0.896 32 V CB 0.738 32.673 31.823 0.188 0.000 0.986 32 V HN 0.534 nan 8.190 nan 0.000 0.447 33 F N 2.408 122.463 119.950 0.175 0.000 2.588 33 F HA 0.726 5.253 4.527 0.000 0.000 0.314 33 F C 0.058 175.960 175.800 0.170 0.000 1.069 33 F CA -0.809 57.313 58.000 0.203 0.000 0.931 33 F CB 2.047 41.111 39.000 0.107 0.000 1.260 33 F HN 0.347 nan 8.300 nan 0.000 0.465 34 R N 1.784 122.463 120.500 0.299 0.000 2.562 34 R HA 0.413 4.753 4.340 -0.000 0.000 0.298 34 R C -0.911 175.401 176.300 0.021 0.000 0.961 34 R CA -0.875 55.127 56.100 -0.163 0.000 0.881 34 R CB 1.471 31.465 30.300 -0.510 0.000 1.159 34 R HN 0.700 nan 8.270 nan 0.000 0.450 35 K N 2.775 123.067 120.400 -0.180 0.000 2.383 35 K HA 0.234 4.554 4.320 -0.000 0.000 0.286 35 K C -0.644 175.767 176.600 -0.315 0.000 1.051 35 K CA -0.066 55.954 56.287 -0.445 0.000 0.974 35 K CB 0.952 33.075 32.500 -0.629 0.000 0.968 35 K HN 0.677 nan 8.250 nan 0.000 0.475 36 A N 3.326 125.985 122.820 -0.268 0.000 2.246 36 A HA 0.461 4.781 4.320 -0.000 0.000 0.291 36 A C 1.134 178.607 177.584 -0.185 0.000 1.103 36 A CA 0.289 52.221 52.037 -0.174 0.000 0.844 36 A CB 0.628 19.563 19.000 -0.108 0.000 1.136 36 A HN 0.914 nan 8.150 nan 0.000 0.500 37 A N 0.171 122.913 122.820 -0.130 0.000 1.948 37 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 37 A C 1.343 178.854 177.584 -0.122 0.000 1.177 37 A CA 2.219 54.187 52.037 -0.115 0.000 0.636 37 A CB -0.726 18.226 19.000 -0.080 0.000 0.815 37 A HN 0.891 nan 8.150 nan 0.000 0.449 38 D N -2.061 118.267 120.400 -0.120 0.000 2.336 38 D HA 0.101 4.741 4.640 -0.000 0.000 0.229 38 D C -0.305 175.899 176.300 -0.161 0.000 1.061 38 D CA 0.661 54.592 54.000 -0.116 0.000 0.875 38 D CB -0.337 40.410 40.800 -0.087 0.000 0.904 38 D HN 0.326 nan 8.370 nan 0.000 0.525 39 D N -0.723 119.540 120.400 -0.228 0.000 3.077 39 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 39 D C -0.160 175.879 176.300 -0.435 0.000 1.125 39 D CA 1.433 55.234 54.000 -0.331 0.000 0.970 39 D CB -1.839 38.814 40.800 -0.245 0.000 1.110 39 D HN 0.588 nan 8.370 nan 0.000 0.419 40 T N -3.510 110.836 114.554 -0.345 0.000 2.902 40 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 40 T C 0.120 174.591 174.700 -0.382 0.000 0.992 40 T CA -0.698 61.215 62.100 -0.312 0.000 1.015 40 T CB 1.108 69.903 68.868 -0.122 0.000 1.044 40 T HN 0.184 nan 8.240 nan 0.000 0.520 41 W N 1.066 122.319 121.300 -0.079 0.000 2.308 41 W HA 0.407 5.067 4.660 -0.000 0.000 0.311 41 W C 0.557 177.137 176.519 0.102 0.000 1.088 41 W CA -0.713 56.597 57.345 -0.059 0.000 1.309 41 W CB 0.632 29.919 29.460 -0.288 0.000 1.229 41 W HN 0.764 nan 8.180 nan 0.000 0.427 42 E N 5.509 125.939 120.200 0.384 0.000 2.167 42 E HA 0.237 4.587 4.350 -0.000 0.000 0.284 42 E C -2.121 174.749 176.600 0.450 0.000 1.016 42 E CA -2.315 54.280 56.400 0.325 0.000 0.817 42 E CB 0.997 30.805 29.700 0.180 0.000 1.080 42 E HN 0.006 nan 8.360 nan 0.000 0.397 43 P HA -0.063 nan 4.420 nan 0.000 0.262 43 P C -0.951 176.450 177.300 0.167 0.000 1.182 43 P CA 0.443 63.641 63.100 0.163 0.000 0.761 43 P CB 0.308 32.076 31.700 0.114 0.000 0.795 44 F N 3.401 123.302 119.950 -0.083 0.000 2.531 44 F HA 0.596 5.122 4.527 -0.000 0.000 0.273 44 F C 0.035 175.814 175.800 -0.034 0.000 0.960 44 F CA 0.582 58.590 58.000 0.014 0.000 1.207 44 F CB 0.362 39.444 39.000 0.137 0.000 1.012 44 F HN 0.384 nan 8.300 nan 0.000 0.738 45 A N -0.242 122.478 122.820 -0.167 0.000 2.597 45 A HA 0.663 4.983 4.320 -0.000 0.000 0.292 45 A C -1.125 176.317 177.584 -0.237 0.000 1.057 45 A CA 0.084 51.962 52.037 -0.264 0.000 0.674 45 A CB 0.612 19.427 19.000 -0.308 0.000 1.278 45 A HN 0.645 nan 8.150 nan 0.000 0.416 46 S N -0.675 114.870 115.700 -0.259 0.000 2.587 46 S HA 0.960 5.430 4.470 -0.000 0.000 0.269 46 S C -0.261 174.170 174.600 -0.282 0.000 1.154 46 S CA 0.140 58.130 58.200 -0.351 0.000 0.824 46 S CB 1.062 63.913 63.200 -0.581 0.000 1.118 46 S HN 2.731 nan 8.310 nan 0.000 0.462 47 G N 0.556 109.180 108.800 -0.293 0.000 2.428 47 G HA2 0.537 4.497 3.960 -0.000 0.000 0.304 47 G HA3 0.537 4.497 3.960 -0.000 0.000 0.304 47 G C -2.313 172.485 174.900 -0.170 0.000 1.303 47 G CA -0.877 44.104 45.100 -0.197 0.000 0.825 47 G HN 0.680 nan 8.290 nan 0.000 0.484 48 K N 0.894 121.224 120.400 -0.117 0.000 2.270 48 K HA 0.554 4.874 4.320 -0.000 0.000 0.255 48 K C 0.157 176.706 176.600 -0.086 0.000 0.936 48 K CA -0.513 55.720 56.287 -0.090 0.000 0.809 48 K CB 1.927 34.391 32.500 -0.060 0.000 1.131 48 K HN 0.831 nan 8.250 nan 0.000 0.427 49 T N -0.754 113.745 114.554 -0.093 0.000 2.900 49 T HA 0.067 4.417 4.350 -0.000 0.000 0.307 49 T C 0.890 175.551 174.700 -0.064 0.000 1.065 49 T CA -0.605 61.437 62.100 -0.097 0.000 1.105 49 T CB 0.797 69.591 68.868 -0.123 0.000 0.979 49 T HN 0.565 nan 8.240 nan 0.000 0.544 50 S N 1.222 116.891 115.700 -0.053 0.000 2.652 50 S HA 0.245 4.715 4.470 -0.000 0.000 0.267 50 S C 1.083 175.672 174.600 -0.019 0.000 1.201 50 S CA -0.820 57.366 58.200 -0.022 0.000 0.996 50 S CB 0.347 63.550 63.200 0.005 0.000 1.054 50 S HN 0.784 nan 8.310 nan 0.000 0.561 51 E N 0.454 120.651 120.200 -0.005 0.000 2.331 51 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 51 E C 1.599 178.198 176.600 -0.002 0.000 1.008 51 E CA 1.243 57.642 56.400 -0.002 0.000 0.843 51 E CB -0.188 29.513 29.700 0.003 0.000 0.761 51 E HN 0.742 nan 8.360 nan 0.000 0.507 52 S N -1.324 114.375 115.700 -0.002 0.000 2.556 52 S HA 0.225 4.695 4.470 -0.000 0.000 0.216 52 S C 1.435 176.020 174.600 -0.026 0.000 0.970 52 S CA 0.275 58.474 58.200 -0.002 0.000 0.912 52 S CB 0.761 63.974 63.200 0.022 0.000 0.790 52 S HN 0.294 nan 8.310 nan 0.000 0.504 53 G N 0.628 109.400 108.800 -0.047 0.000 2.148 53 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 53 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 53 G C -0.292 174.540 174.900 -0.113 0.000 0.981 53 G CA 0.294 45.343 45.100 -0.085 0.000 0.670 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 E N -0.988 119.143 120.200 -0.114 0.000 2.212 54 E HA 0.685 5.035 4.350 -0.000 0.000 0.270 54 E C -0.796 175.653 176.600 -0.252 0.000 0.956 54 E CA -1.083 55.186 56.400 -0.218 0.000 0.825 54 E CB 2.086 31.632 29.700 -0.256 0.000 1.167 54 E HN 0.177 nan 8.360 nan 0.000 0.400 55 L N 3.238 124.250 121.223 -0.353 0.000 2.401 55 L HA 0.273 4.613 4.340 -0.000 0.000 0.263 55 L C -1.194 175.482 176.870 -0.323 0.000 1.004 55 L CA -0.335 54.350 54.840 -0.259 0.000 0.881 55 L CB 0.321 42.270 42.059 -0.183 0.000 1.219 55 L HN 0.550 nan 8.230 nan 0.000 0.441 56 H N 2.841 121.870 119.070 -0.070 0.000 2.523 56 H HA 0.508 5.064 4.556 0.000 0.000 0.345 56 H C 0.837 176.120 175.328 -0.075 0.000 1.261 56 H CA 0.165 56.173 56.048 -0.067 0.000 1.343 56 H CB 1.412 31.141 29.762 -0.055 0.000 1.650 56 H HN 0.738 nan 8.280 nan 0.000 0.591 57 G N 0.820 109.664 108.800 0.074 0.000 2.225 57 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 57 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 57 G C 1.097 175.963 174.900 -0.056 0.000 1.024 57 G CA 0.673 45.772 45.100 -0.002 0.000 0.784 57 G HN 0.539 nan 8.290 nan 0.000 0.507 58 L N -1.375 119.801 121.223 -0.078 0.000 2.093 58 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 58 L C 1.733 178.509 176.870 -0.157 0.000 1.085 58 L CA 1.977 56.745 54.840 -0.120 0.000 0.755 58 L CB -0.044 41.950 42.059 -0.108 0.000 0.904 58 L HN 0.509 nan 8.230 nan 0.000 0.435 59 T N -2.373 112.113 114.554 -0.113 0.000 2.711 59 T HA 0.398 4.748 4.350 -0.000 0.000 0.302 59 T C -0.912 173.778 174.700 -0.017 0.000 1.373 59 T CA -0.163 61.884 62.100 -0.088 0.000 1.000 59 T CB 1.642 70.522 68.868 0.021 0.000 1.483 59 T HN 0.172 nan 8.240 nan 0.000 0.499 60 T N -0.968 113.618 114.554 0.053 0.000 2.926 60 T HA 0.563 4.913 4.350 -0.000 0.000 0.289 60 T C 0.887 175.685 174.700 0.163 0.000 1.054 60 T CA -0.614 61.532 62.100 0.076 0.000 1.015 60 T CB 1.628 70.529 68.868 0.055 0.000 1.167 60 T HN 0.638 nan 8.240 nan 0.000 0.526 61 E N 0.241 120.529 120.200 0.146 0.000 2.085 61 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 61 E C 1.855 178.569 176.600 0.190 0.000 0.994 61 E CA 1.408 57.920 56.400 0.188 0.000 0.801 61 E CB -0.030 29.748 29.700 0.130 0.000 0.743 61 E HN 0.825 nan 8.360 nan 0.000 0.453 62 E N 0.599 120.884 120.200 0.142 0.000 2.110 62 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 62 E C 1.664 178.362 176.600 0.164 0.000 0.988 62 E CA 1.151 57.626 56.400 0.124 0.000 0.804 62 E CB 0.157 29.910 29.700 0.087 0.000 0.745 62 E HN 0.289 nan 8.360 nan 0.000 0.458 63 E N -0.629 119.700 120.200 0.215 0.000 2.318 63 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 63 E C 0.133 177.023 176.600 0.483 0.000 0.998 63 E CA -0.096 56.482 56.400 0.297 0.000 0.859 63 E CB 0.106 29.949 29.700 0.239 0.000 0.812 63 E HN 0.097 nan 8.360 nan 0.000 0.492 64 F N 3.197 123.308 119.950 0.267 0.000 2.499 64 F HA 0.131 4.658 4.527 -0.000 0.000 0.353 64 F C 0.133 176.014 175.800 0.135 0.000 1.196 64 F CA -1.354 56.773 58.000 0.212 0.000 1.244 64 F CB -0.046 39.032 39.000 0.130 0.000 1.577 64 F HN -0.299 nan 8.300 nan 0.000 0.614 65 V N 1.473 121.375 119.914 -0.020 0.000 3.036 65 V HA 0.428 4.548 4.120 -0.000 0.000 0.308 65 V C 0.389 176.358 176.094 -0.208 0.000 1.070 65 V CA -1.071 61.175 62.300 -0.089 0.000 1.056 65 V CB 0.881 32.700 31.823 -0.006 0.000 1.084 65 V HN 0.506 nan 8.190 nan 0.000 0.471 66 E N 1.112 121.226 120.200 -0.144 0.000 2.481 66 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 66 E C 0.386 176.917 176.600 -0.115 0.000 0.992 66 E CA 1.117 57.444 56.400 -0.121 0.000 0.938 66 E CB 0.505 30.168 29.700 -0.061 0.000 0.933 66 E HN 1.250 nan 8.360 nan 0.000 0.453 67 G N 1.539 110.277 108.800 -0.103 0.000 2.343 67 G HA2 0.151 4.111 3.960 -0.000 0.000 0.289 67 G HA3 0.151 4.111 3.960 -0.000 0.000 0.289 67 G C -1.350 173.430 174.900 -0.200 0.000 1.295 67 G CA -1.090 43.893 45.100 -0.194 0.000 0.869 67 G HN 0.396 nan 8.290 nan 0.000 0.522 68 I N 0.799 121.188 120.570 -0.301 0.000 2.336 68 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 68 I C -0.785 175.128 176.117 -0.340 0.000 0.991 68 I CA -0.587 60.582 61.300 -0.219 0.000 1.227 68 I CB 1.170 39.108 38.000 -0.103 0.000 1.366 68 I HN 0.404 nan 8.210 nan 0.000 0.466 69 Y N 4.773 124.827 120.300 -0.409 0.000 2.524 69 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 69 Y C -0.095 175.591 175.900 -0.356 0.000 1.012 69 Y CA -0.913 56.961 58.100 -0.378 0.000 1.068 69 Y CB 1.918 39.973 38.460 -0.674 0.000 1.249 69 Y HN 0.380 nan 8.280 nan 0.000 0.468 70 K N 1.562 121.904 120.400 -0.097 0.000 2.376 70 K HA 0.713 5.033 4.320 -0.000 0.000 0.257 70 K C -2.080 174.541 176.600 0.035 0.000 0.939 70 K CA -0.586 55.554 56.287 -0.245 0.000 0.809 70 K CB 1.305 33.222 32.500 -0.972 0.000 1.121 70 K HN 0.516 nan 8.250 nan 0.000 0.425 71 V N 4.370 124.337 119.914 0.087 0.000 2.328 71 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 71 V C -0.403 175.706 176.094 0.025 0.000 1.021 71 V CA -0.644 61.718 62.300 0.103 0.000 0.838 71 V CB 1.139 33.046 31.823 0.140 0.000 0.999 71 V HN 0.815 nan 8.190 nan 0.000 0.447 72 E N 5.815 126.036 120.200 0.034 0.000 2.134 72 E HA 0.507 4.857 4.350 -0.000 0.000 0.278 72 E C -1.206 175.379 176.600 -0.026 0.000 0.959 72 E CA -0.582 55.783 56.400 -0.057 0.000 0.783 72 E CB 1.221 30.876 29.700 -0.076 0.000 1.095 72 E HN 0.653 nan 8.360 nan 0.000 0.399 73 I N 3.859 124.389 120.570 -0.066 0.000 2.339 73 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 73 I C 0.015 176.125 176.117 -0.010 0.000 0.994 73 I CA -0.740 60.525 61.300 -0.058 0.000 1.191 73 I CB 1.385 39.310 38.000 -0.126 0.000 1.343 73 I HN 0.483 nan 8.210 nan 0.000 0.458 74 D N 5.054 125.470 120.400 0.026 0.000 2.600 74 D HA -0.011 4.628 4.640 -0.000 0.000 0.226 74 D C 1.485 177.824 176.300 0.064 0.000 1.119 74 D CA -0.020 54.025 54.000 0.075 0.000 1.051 74 D CB 0.493 41.346 40.800 0.089 0.000 1.106 74 D HN 0.683 nan 8.370 nan 0.000 0.491 75 T N -0.319 114.282 114.554 0.078 0.000 2.904 75 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 75 T C 1.818 176.667 174.700 0.249 0.000 1.059 75 T CA 0.794 62.956 62.100 0.104 0.000 1.137 75 T CB 0.003 68.978 68.868 0.178 0.000 0.879 75 T HN 0.262 nan 8.240 nan 0.000 0.467 76 K N 1.116 121.666 120.400 0.251 0.000 2.032 76 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 76 K C 2.568 179.291 176.600 0.205 0.000 1.048 76 K CA 1.630 58.072 56.287 0.257 0.000 0.927 76 K CB -0.361 32.238 32.500 0.164 0.000 0.712 76 K HN 0.340 nan 8.250 nan 0.000 0.441 77 S N -0.084 115.701 115.700 0.142 0.000 2.399 77 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 77 S C 1.544 176.190 174.600 0.077 0.000 1.022 77 S CA 1.150 59.409 58.200 0.099 0.000 0.983 77 S CB -0.431 62.818 63.200 0.080 0.000 0.803 77 S HN 0.415 nan 8.310 nan 0.000 0.480 78 Y N 0.921 121.171 120.300 -0.082 0.000 2.114 78 Y HA -0.188 4.361 4.550 -0.000 0.000 0.284 78 Y C 1.873 177.650 175.900 -0.205 0.000 1.143 78 Y CA 1.334 59.295 58.100 -0.232 0.000 1.135 78 Y CB -0.630 37.561 38.460 -0.449 0.000 0.980 78 Y HN 0.275 nan 8.280 nan 0.000 0.499 79 W N 0.781 122.113 121.300 0.053 0.000 2.358 79 W HA -0.146 4.513 4.660 -0.000 0.000 0.303 79 W C 2.424 178.906 176.519 -0.063 0.000 1.208 79 W CA 1.333 58.659 57.345 -0.030 0.000 1.274 79 W CB -0.238 29.280 29.460 0.098 0.000 1.138 79 W HN -0.084 nan 8.180 nan 0.000 0.515 80 K N 0.116 120.625 120.400 0.182 0.000 2.103 80 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 80 K C 2.169 178.786 176.600 0.029 0.000 1.048 80 K CA 1.454 57.800 56.287 0.098 0.000 0.930 80 K CB -0.501 32.049 32.500 0.084 0.000 0.716 80 K HN 0.121 nan 8.250 nan 0.000 0.444 81 A N 0.709 123.510 122.820 -0.033 0.000 2.119 81 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 81 A C 1.718 179.248 177.584 -0.091 0.000 1.153 81 A CA 0.928 52.922 52.037 -0.070 0.000 0.692 81 A CB -0.255 18.681 19.000 -0.106 0.000 0.799 81 A HN 0.175 nan 8.150 nan 0.000 0.458 82 L N -1.363 119.800 121.223 -0.100 0.000 2.607 82 L HA 0.243 4.583 4.340 -0.000 0.000 0.228 82 L C 1.490 178.374 176.870 0.024 0.000 1.123 82 L CA 0.445 55.251 54.840 -0.057 0.000 0.890 82 L CB -0.089 41.928 42.059 -0.071 0.000 1.103 82 L HN 0.519 nan 8.230 nan 0.000 0.468 83 G N 1.339 110.159 108.800 0.033 0.000 2.147 83 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 83 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 83 G C -0.000 174.936 174.900 0.061 0.000 1.005 83 G CA 0.008 45.132 45.100 0.041 0.000 0.713 83 G HN 0.321 nan 8.290 nan 0.000 0.515 84 I N 0.607 121.240 120.570 0.105 0.000 2.474 84 I HA 0.485 4.655 4.170 -0.000 0.000 0.294 84 I C 0.455 176.633 176.117 0.100 0.000 1.005 84 I CA -0.809 60.548 61.300 0.095 0.000 1.113 84 I CB 2.144 40.221 38.000 0.127 0.000 1.289 84 I HN 0.094 nan 8.210 nan 0.000 0.436 85 S N 7.577 123.301 115.700 0.040 0.000 2.416 85 S HA 0.477 4.947 4.470 -0.000 0.000 0.287 85 S C -2.081 172.525 174.600 0.010 0.000 1.139 85 S CA -1.091 57.134 58.200 0.042 0.000 1.058 85 S CB 0.203 63.417 63.200 0.022 0.000 0.967 85 S HN 0.405 nan 8.310 nan 0.000 0.495 86 P HA 0.346 nan 4.420 nan 0.000 0.285 86 P C 0.306 177.657 177.300 0.085 0.000 1.285 86 P CA -0.755 62.356 63.100 0.018 0.000 0.854 86 P CB 0.738 32.526 31.700 0.147 0.000 1.180 87 F N 0.291 120.200 119.950 -0.069 0.000 2.147 87 F HA 0.073 4.600 4.527 -0.000 0.000 0.291 87 F C 0.943 176.648 175.800 -0.158 0.000 1.093 87 F CA 0.914 58.814 58.000 -0.168 0.000 1.263 87 F CB -0.654 38.139 39.000 -0.345 0.000 1.036 87 F HN 0.284 nan 8.300 nan 0.000 0.481 88 H N 0.551 119.695 119.070 0.123 0.000 2.562 88 H HA 0.146 4.702 4.556 0.000 0.000 0.352 88 H C 1.228 176.527 175.328 -0.049 0.000 1.125 88 H CA -0.087 55.969 56.048 0.013 0.000 1.379 88 H CB 0.707 30.619 29.762 0.251 0.000 1.464 88 H HN 0.062 nan 8.280 nan 0.000 0.563 89 E N 1.597 121.756 120.200 -0.068 0.000 2.152 89 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 89 E C 0.337 176.902 176.600 -0.057 0.000 0.983 89 E CA 1.143 57.457 56.400 -0.143 0.000 0.818 89 E CB 0.141 29.644 29.700 -0.328 0.000 0.758 89 E HN 0.798 nan 8.360 nan 0.000 0.467 90 H N -3.642 115.483 119.070 0.091 0.000 2.876 90 H HA 0.605 5.161 4.556 0.000 0.000 0.284 90 H C -1.444 173.839 175.328 -0.075 0.000 1.445 90 H CA -0.822 55.237 56.048 0.019 0.000 1.141 90 H CB 0.810 30.566 29.762 -0.009 0.000 1.816 90 H HN -0.066 nan 8.280 nan 0.000 0.511 91 A N 1.148 123.965 122.820 -0.005 0.000 2.303 91 A HA 0.456 4.776 4.320 -0.000 0.000 0.320 91 A C -0.616 176.894 177.584 -0.122 0.000 1.192 91 A CA -0.697 51.103 52.037 -0.394 0.000 0.821 91 A CB 0.884 19.345 19.000 -0.900 0.000 1.188 91 A HN 0.580 nan 8.150 nan 0.000 0.492 92 E N 1.584 121.787 120.200 0.006 0.000 2.158 92 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 92 E C -1.252 175.380 176.600 0.053 0.000 0.911 92 E CA -0.717 55.689 56.400 0.010 0.000 0.767 92 E CB 2.285 32.009 29.700 0.039 0.000 1.120 92 E HN 0.351 nan 8.360 nan 0.000 0.405 93 V N 3.696 123.643 119.914 0.056 0.000 2.357 93 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 93 V C -0.336 175.884 176.094 0.210 0.000 1.018 93 V CA -0.775 61.614 62.300 0.148 0.000 0.841 93 V CB 1.509 33.420 31.823 0.147 0.000 0.991 93 V HN 0.417 nan 8.190 nan 0.000 0.437 94 V N 6.733 126.780 119.914 0.222 0.000 2.487 94 V HA 0.730 4.850 4.120 -0.000 0.000 0.298 94 V C -0.538 175.737 176.094 0.302 0.000 1.028 94 V CA -0.510 61.899 62.300 0.182 0.000 0.860 94 V CB 1.291 33.187 31.823 0.121 0.000 0.991 94 V HN 0.834 nan 8.190 nan 0.000 0.427 95 F N 1.170 121.204 119.950 0.140 0.000 2.686 95 F HA 0.786 5.313 4.527 -0.000 0.000 0.311 95 F C -0.515 175.367 175.800 0.137 0.000 1.128 95 F CA -0.889 57.186 58.000 0.125 0.000 0.946 95 F CB 1.571 40.636 39.000 0.107 0.000 1.336 95 F HN 0.213 nan 8.300 nan 0.000 0.457 96 T N 1.971 116.672 114.554 0.246 0.000 2.767 96 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 96 T C -0.193 174.648 174.700 0.234 0.000 0.973 96 T CA -0.255 61.920 62.100 0.126 0.000 0.996 96 T CB 1.137 70.067 68.868 0.103 0.000 0.927 96 T HN 0.900 nan 8.240 nan 0.000 0.456 97 A N 3.852 126.716 122.820 0.074 0.000 2.320 97 A HA 0.598 4.918 4.320 -0.000 0.000 0.287 97 A C 0.133 177.746 177.584 0.049 0.000 1.181 97 A CA -0.585 51.430 52.037 -0.037 0.000 0.831 97 A CB -0.079 18.638 19.000 -0.472 0.000 1.102 97 A HN 0.820 nan 8.150 nan 0.000 0.513 98 N N 1.985 120.804 118.700 0.197 0.000 2.410 98 N HA 0.352 5.092 4.740 -0.000 0.000 0.287 98 N C -1.597 174.003 175.510 0.150 0.000 1.044 98 N CA -0.523 52.610 53.050 0.138 0.000 0.881 98 N CB 1.219 39.786 38.487 0.134 0.000 1.405 98 N HN 0.518 nan 8.380 nan 0.000 0.490 99 D N 1.613 122.064 120.400 0.086 0.000 2.390 99 D HA 0.241 4.881 4.640 -0.000 0.000 0.249 99 D C -0.353 175.985 176.300 0.063 0.000 1.144 99 D CA 0.638 54.684 54.000 0.078 0.000 0.880 99 D CB 0.971 41.800 40.800 0.048 0.000 1.182 99 D HN 0.399 nan 8.370 nan 0.000 0.451 100 S N 0.511 116.244 115.700 0.055 0.000 2.619 100 S HA 0.486 4.955 4.470 -0.000 0.000 0.179 100 S C -0.101 174.514 174.600 0.025 0.000 0.810 100 S CA -0.148 58.075 58.200 0.037 0.000 0.898 100 S CB 0.046 63.270 63.200 0.039 0.000 1.650 100 S HN 0.880 nan 8.310 nan 0.000 0.554 101 G N 2.167 110.983 108.800 0.026 0.000 2.406 101 G HA2 0.146 4.106 3.960 -0.000 0.000 0.680 101 G HA3 0.146 4.106 3.960 -0.000 0.000 0.680 101 G C -3.533 171.378 174.900 0.019 0.000 1.338 101 G CA -1.104 44.005 45.100 0.016 0.000 0.941 101 G HN 0.096 nan 8.290 nan 0.000 0.633 102 P HA 0.438 nan 4.420 nan 0.000 0.268 102 P C -0.163 177.133 177.300 -0.008 0.000 1.204 102 P CA 0.173 63.283 63.100 0.018 0.000 0.768 102 P CB 0.499 32.206 31.700 0.013 0.000 0.842 103 R N 2.628 123.130 120.500 0.004 0.000 2.668 103 R HA 0.512 4.852 4.340 -0.000 0.000 0.272 103 R C -0.446 175.829 176.300 -0.042 0.000 1.019 103 R CA -0.894 55.154 56.100 -0.087 0.000 0.894 103 R CB 2.720 32.902 30.300 -0.197 0.000 1.228 103 R HN 0.454 nan 8.270 nan 0.000 0.460 104 R N 1.881 122.299 120.500 -0.137 0.000 2.532 104 R HA 0.362 4.702 4.340 -0.000 0.000 0.297 104 R C -1.304 174.914 176.300 -0.137 0.000 0.984 104 R CA -0.725 55.352 56.100 -0.039 0.000 0.884 104 R CB 1.704 31.992 30.300 -0.021 0.000 1.182 104 R HN 0.466 nan 8.270 nan 0.000 0.442 105 Y N 0.810 121.093 120.300 -0.028 0.000 2.328 105 Y HA 0.293 4.843 4.550 -0.000 0.000 0.337 105 Y C 0.484 176.306 175.900 -0.129 0.000 1.008 105 Y CA -0.379 57.673 58.100 -0.080 0.000 1.129 105 Y CB 2.192 40.609 38.460 -0.073 0.000 1.185 105 Y HN 0.364 nan 8.280 nan 0.000 0.476 106 T N 5.413 119.962 114.554 -0.009 0.000 2.786 106 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 106 T C -0.464 174.186 174.700 -0.082 0.000 0.992 106 T CA -0.543 61.526 62.100 -0.053 0.000 0.954 106 T CB 0.342 69.179 68.868 -0.052 0.000 0.934 106 T HN 0.266 nan 8.240 nan 0.000 0.440 107 I N 3.644 124.152 120.570 -0.104 0.000 2.306 107 I HA 0.472 4.642 4.170 -0.000 0.000 0.288 107 I C 0.583 176.653 176.117 -0.079 0.000 1.036 107 I CA -0.865 60.368 61.300 -0.113 0.000 1.221 107 I CB 0.265 38.193 38.000 -0.121 0.000 1.385 107 I HN 0.625 nan 8.210 nan 0.000 0.472 108 A N 5.765 128.549 122.820 -0.060 0.000 2.306 108 A HA 0.894 5.214 4.320 -0.000 0.000 0.314 108 A C -0.136 177.434 177.584 -0.022 0.000 1.164 108 A CA -0.419 51.592 52.037 -0.045 0.000 0.822 108 A CB 1.120 20.100 19.000 -0.033 0.000 1.130 108 A HN 0.805 nan 8.150 nan 0.000 0.496 109 A N 1.500 124.305 122.820 -0.026 0.000 2.449 109 A HA 0.678 4.998 4.320 -0.000 0.000 0.302 109 A C -1.389 176.203 177.584 0.012 0.000 1.048 109 A CA -0.423 51.617 52.037 0.005 0.000 0.708 109 A CB 1.287 20.266 19.000 -0.035 0.000 1.274 109 A HN 1.523 nan 8.150 nan 0.000 0.410 110 L N 2.844 124.109 121.223 0.070 0.000 2.319 110 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 110 L C -1.312 175.655 176.870 0.162 0.000 1.005 110 L CA -0.247 54.644 54.840 0.086 0.000 0.828 110 L CB 1.016 43.123 42.059 0.080 0.000 1.227 110 L HN 0.617 nan 8.230 nan 0.000 0.415 111 L N 4.244 125.577 121.223 0.184 0.000 2.317 111 L HA 0.707 5.047 4.340 -0.000 0.000 0.281 111 L C -0.048 177.141 176.870 0.532 0.000 1.024 111 L CA -0.377 54.677 54.840 0.357 0.000 0.810 111 L CB 1.718 43.956 42.059 0.298 0.000 1.240 111 L HN 0.606 nan 8.230 nan 0.000 0.427 112 S N 1.806 117.788 115.700 0.470 0.000 2.599 112 S HA 0.446 4.916 4.470 -0.000 0.000 0.287 112 S C -2.043 172.482 174.600 -0.125 0.000 1.105 112 S CA -1.004 57.316 58.200 0.200 0.000 0.899 112 S CB 2.383 65.633 63.200 0.082 0.000 1.100 112 S HN 0.359 nan 8.310 nan 0.000 0.482 113 P HA -0.024 nan 4.420 nan 0.000 0.216 113 P C 0.311 177.478 177.300 -0.222 0.000 1.150 113 P CA 1.209 63.776 63.100 -0.888 0.000 0.843 113 P CB 0.070 31.322 31.700 -0.747 0.000 0.787 114 C N -2.020 117.225 119.300 -0.092 0.000 2.994 114 C HA 0.542 5.002 4.460 -0.000 0.000 0.284 114 C C 0.706 175.749 174.990 0.089 0.000 1.404 114 C CA -0.152 58.854 59.018 -0.020 0.000 1.775 114 C CB -1.172 26.470 27.740 -0.162 0.000 2.458 114 C HN 0.148 nan 8.230 nan 0.000 0.593 115 S N 0.116 115.952 115.700 0.227 0.000 2.552 115 S HA 0.730 5.200 4.470 -0.000 0.000 0.272 115 S C -1.778 172.963 174.600 0.235 0.000 1.150 115 S CA -0.353 57.953 58.200 0.176 0.000 0.849 115 S CB 1.241 64.463 63.200 0.037 0.000 1.113 115 S HN 0.514 nan 8.310 nan 0.000 0.458 116 Y N 0.124 120.455 120.300 0.052 0.000 2.571 116 Y HA 0.831 5.381 4.550 -0.000 0.000 0.341 116 Y C -0.716 175.191 175.900 0.013 0.000 1.076 116 Y CA -0.783 57.334 58.100 0.028 0.000 1.029 116 Y CB 1.048 39.499 38.460 -0.013 0.000 1.308 116 Y HN 0.682 nan 8.280 nan 0.000 0.461 117 S N 1.002 116.816 115.700 0.191 0.000 2.568 117 S HA 0.842 5.312 4.470 -0.000 0.000 0.293 117 S C -1.095 173.607 174.600 0.170 0.000 1.089 117 S CA -0.512 57.750 58.200 0.104 0.000 0.945 117 S CB 2.028 65.256 63.200 0.047 0.000 1.077 117 S HN 1.127 nan 8.310 nan 0.000 0.485 118 T N 1.129 115.760 114.554 0.127 0.000 2.933 118 T HA 0.723 5.073 4.350 -0.000 0.000 0.305 118 T C -1.327 173.402 174.700 0.048 0.000 1.092 118 T CA -0.218 61.939 62.100 0.096 0.000 1.008 118 T CB 1.705 70.651 68.868 0.130 0.000 1.102 118 T HN 0.829 nan 8.240 nan 0.000 0.469 119 T N 2.606 117.170 114.554 0.017 0.000 2.909 119 T HA 0.766 5.116 4.350 -0.000 0.000 0.299 119 T C -0.820 173.861 174.700 -0.031 0.000 1.073 119 T CA -0.667 61.432 62.100 -0.001 0.000 0.999 119 T CB 1.646 70.512 68.868 -0.002 0.000 1.098 119 T HN 0.873 nan 8.240 nan 0.000 0.477 120 A N 1.879 124.674 122.820 -0.041 0.000 2.276 120 A HA 0.706 5.026 4.320 -0.000 0.000 0.316 120 A C -0.472 177.079 177.584 -0.054 0.000 1.229 120 A CA -0.573 51.422 52.037 -0.071 0.000 0.851 120 A CB 0.408 19.362 19.000 -0.076 0.000 1.165 120 A HN 0.670 nan 8.150 nan 0.000 0.513 121 V N 4.022 123.898 119.914 -0.063 0.000 2.313 121 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 121 V C -0.400 175.637 176.094 -0.096 0.000 1.017 121 V CA -0.445 61.817 62.300 -0.063 0.000 0.823 121 V CB 1.091 32.884 31.823 -0.050 0.000 1.010 121 V HN 0.593 nan 8.190 nan 0.000 0.443 122 V N 4.823 124.660 119.914 -0.128 0.000 2.357 122 V HA 0.652 4.771 4.120 -0.000 0.000 0.284 122 V C 0.375 176.365 176.094 -0.172 0.000 1.018 122 V CA -0.217 61.944 62.300 -0.232 0.000 0.841 122 V CB 1.773 33.406 31.823 -0.317 0.000 0.991 122 V HN 0.989 nan 8.190 nan 0.000 0.437 123 T N 1.121 115.580 114.554 -0.158 0.000 2.916 123 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 123 T C -0.380 174.265 174.700 -0.091 0.000 1.055 123 T CA -0.779 61.260 62.100 -0.100 0.000 1.009 123 T CB 2.320 71.149 68.868 -0.065 0.000 1.118 123 T HN 0.450 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.664 118.700 -0.060 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.026 53.050 -0.041 0.000 0.885 124 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667