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 1i4z_1_F DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYVW DPSFRTFYSI IDDEHKTLFN GIFHLAIDDN ADNLGELRRC DATA SEQUENCE TGKHFLNEQV LMQASQYQFY DEHKKEHETF IHALDNWKGD VKWAKSWYVN DATA SEQUENCE HIKTIDFKYK GKI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.820 174.900 -0.134 0.000 0.946 1 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 2 F N 3.713 123.629 119.950 -0.056 0.000 2.602 2 F HA 0.316 4.840 4.527 -0.006 0.000 0.385 2 F C -1.118 174.676 175.800 -0.010 0.000 1.063 2 F CA -1.204 56.756 58.000 -0.067 0.000 1.233 2 F CB 0.284 39.223 39.000 -0.101 0.000 1.067 2 F HN 0.002 nan 8.300 nan 0.000 0.564 3 P HA 0.105 nan 4.420 nan 0.000 0.275 3 P C -0.439 176.987 177.300 0.209 0.000 1.276 3 P CA -0.191 63.004 63.100 0.157 0.000 0.782 3 P CB 0.496 32.259 31.700 0.105 0.000 0.851 4 I N 6.487 127.188 120.570 0.218 0.000 2.483 4 I HA 0.101 4.268 4.170 -0.006 0.000 0.291 4 I C -1.282 175.010 176.117 0.292 0.000 1.112 4 I CA -2.380 59.097 61.300 0.296 0.000 1.350 4 I CB -0.598 37.551 38.000 0.248 0.000 1.419 4 I HN 0.234 nan 8.210 nan 0.000 0.523 5 P HA 0.117 nan 4.420 nan 0.000 0.269 5 P C -0.553 176.925 177.300 0.296 0.000 1.215 5 P CA -0.051 63.199 63.100 0.249 0.000 0.780 5 P CB 1.400 33.215 31.700 0.192 0.000 0.898 6 D N 1.910 122.438 120.400 0.213 0.000 2.602 6 D HA 0.269 4.905 4.640 -0.006 0.000 0.245 6 D C -2.161 174.241 176.300 0.170 0.000 1.325 6 D CA -1.522 52.606 54.000 0.214 0.000 0.952 6 D CB 0.940 41.837 40.800 0.163 0.000 1.317 6 D HN 0.236 nan 8.370 nan 0.000 0.577 7 P HA 0.126 nan 4.420 nan 0.000 0.271 7 P C -0.395 177.125 177.300 0.367 0.000 1.218 7 P CA -0.327 62.974 63.100 0.335 0.000 0.780 7 P CB 0.473 32.396 31.700 0.372 0.000 0.901 8 Y N 2.093 122.619 120.300 0.377 0.000 2.643 8 Y HA 0.182 4.728 4.550 -0.006 0.000 0.353 8 Y C -0.339 175.774 175.900 0.356 0.000 1.257 8 Y CA 0.133 58.459 58.100 0.377 0.000 1.779 8 Y CB -0.228 38.436 38.460 0.340 0.000 1.495 8 Y HN 0.022 nan 8.280 nan 0.000 0.466 9 V N 5.632 125.621 119.914 0.124 0.000 2.638 9 V HA 0.085 4.202 4.120 -0.006 0.000 0.306 9 V C -0.675 175.123 176.094 -0.493 0.000 1.052 9 V CA -1.424 60.814 62.300 -0.102 0.000 0.885 9 V CB 1.414 33.159 31.823 -0.129 0.000 0.999 9 V HN 0.687 nan 8.190 nan 0.000 0.424 10 W N 6.188 126.782 121.300 -1.178 0.000 2.264 10 W HA 0.336 4.992 4.660 -0.007 0.000 0.331 10 W C 0.187 176.308 176.519 -0.663 0.000 1.364 10 W CA 0.325 56.686 57.345 -1.641 0.000 1.253 10 W CB 0.465 29.174 29.460 -1.252 0.000 1.215 10 W HN 0.789 nan 8.180 nan 0.000 0.561 11 D N 5.018 124.894 120.400 -0.873 0.000 2.423 11 D HA 0.263 4.899 4.640 -0.006 0.000 0.235 11 D C -2.285 173.307 176.300 -1.179 0.000 1.011 11 D CA -1.850 51.784 54.000 -0.609 0.000 0.963 11 D CB 1.750 42.381 40.800 -0.281 0.000 1.349 11 D HN 0.087 nan 8.370 nan 0.000 0.508 12 P HA -0.195 nan 4.420 nan 0.000 0.219 12 P C 1.552 178.569 177.300 -0.471 0.000 1.144 12 P CA 1.686 64.472 63.100 -0.524 0.000 0.806 12 P CB 0.009 31.618 31.700 -0.151 0.000 0.771 13 S N -2.410 113.028 115.700 -0.437 0.000 2.547 13 S HA -0.074 4.392 4.470 -0.006 0.000 0.235 13 S C 1.306 175.600 174.600 -0.511 0.000 0.980 13 S CA 0.669 58.636 58.200 -0.389 0.000 0.941 13 S CB -1.377 61.595 63.200 -0.379 0.000 0.763 13 S HN 0.062 nan 8.310 nan 0.000 0.532 14 F N 1.383 120.981 119.950 -0.588 0.000 2.727 14 F HA 0.417 4.939 4.527 -0.007 0.000 0.302 14 F C 1.297 177.124 175.800 0.044 0.000 1.097 14 F CA -0.721 57.036 58.000 -0.404 0.000 1.330 14 F CB 0.089 38.604 39.000 -0.808 0.000 1.084 14 F HN -0.070 nan 8.300 nan 0.000 0.578 15 R N 0.729 121.219 120.500 -0.017 0.000 2.504 15 R HA -0.015 4.321 4.340 -0.006 0.000 0.291 15 R C 1.424 177.458 176.300 -0.443 0.000 0.974 15 R CA 0.939 56.956 56.100 -0.138 0.000 1.077 15 R CB 0.356 30.321 30.300 -0.559 0.000 0.926 15 R HN 0.226 nan 8.270 nan 0.000 0.407 16 T N -0.276 114.201 114.554 -0.128 0.000 3.014 16 T HA 0.077 4.424 4.350 -0.006 0.000 0.250 16 T C 0.557 175.181 174.700 -0.126 0.000 1.060 16 T CA -0.114 61.971 62.100 -0.025 0.000 1.040 16 T CB 0.141 69.308 68.868 0.499 0.000 0.971 16 T HN 0.659 nan 8.240 nan 0.000 0.497 17 F N -0.993 118.955 119.950 -0.003 0.000 2.628 17 F HA -0.135 4.388 4.527 -0.007 0.000 0.319 17 F C -0.588 175.068 175.800 -0.239 0.000 0.645 17 F CA -0.339 57.572 58.000 -0.148 0.000 1.499 17 F CB -2.661 36.184 39.000 -0.259 0.000 1.900 17 F HN 0.290 nan 8.300 nan 0.000 0.308 18 Y N 0.369 120.790 120.300 0.202 0.000 2.841 18 Y HA 0.482 5.027 4.550 -0.008 0.000 0.329 18 Y C 1.357 177.300 175.900 0.071 0.000 1.062 18 Y CA -0.296 57.881 58.100 0.128 0.000 1.281 18 Y CB 0.989 39.517 38.460 0.114 0.000 1.147 18 Y HN 0.087 nan 8.280 nan 0.000 0.521 19 S N 2.206 118.002 115.700 0.160 0.000 2.408 19 S HA -0.319 4.147 4.470 -0.006 0.000 0.241 19 S C 2.127 176.743 174.600 0.027 0.000 1.080 19 S CA 2.519 60.764 58.200 0.074 0.000 1.109 19 S CB -0.226 63.008 63.200 0.058 0.000 0.966 19 S HN 0.711 nan 8.310 nan 0.000 0.449 20 I N 1.125 121.724 120.570 0.049 0.000 2.315 20 I HA -0.001 4.165 4.170 -0.006 0.000 0.248 20 I C 1.994 178.108 176.117 -0.005 0.000 1.117 20 I CA 1.321 62.627 61.300 0.011 0.000 1.404 20 I CB -0.442 37.568 38.000 0.016 0.000 1.071 20 I HN 0.465 nan 8.210 nan 0.000 0.419 21 I N 0.491 121.077 120.570 0.026 0.000 2.394 21 I HA -0.236 3.930 4.170 -0.006 0.000 0.251 21 I C 1.750 177.728 176.117 -0.231 0.000 1.136 21 I CA 1.178 62.458 61.300 -0.033 0.000 1.425 21 I CB -0.541 37.512 38.000 0.088 0.000 1.079 21 I HN 0.256 nan 8.210 nan 0.000 0.425 22 D N 0.674 121.017 120.400 -0.097 0.000 2.162 22 D HA -0.138 4.499 4.640 -0.006 0.000 0.203 22 D C 1.640 177.670 176.300 -0.450 0.000 0.967 22 D CA 1.030 54.925 54.000 -0.174 0.000 0.840 22 D CB -0.235 40.519 40.800 -0.077 0.000 0.972 22 D HN 0.284 nan 8.370 nan 0.000 0.482 23 D N 1.100 121.321 120.400 -0.299 0.000 2.144 23 D HA -0.101 4.536 4.640 -0.006 0.000 0.200 23 D C 1.852 178.028 176.300 -0.206 0.000 0.978 23 D CA 0.693 54.522 54.000 -0.285 0.000 0.833 23 D CB -0.150 40.554 40.800 -0.161 0.000 0.961 23 D HN 0.372 nan 8.370 nan 0.000 0.470 24 E N -0.347 119.784 120.200 -0.115 0.000 2.204 24 E HA -0.117 4.229 4.350 -0.006 0.000 0.194 24 E C 1.741 178.306 176.600 -0.058 0.000 0.989 24 E CA 0.500 56.882 56.400 -0.030 0.000 0.824 24 E CB -0.112 29.698 29.700 0.183 0.000 0.756 24 E HN 0.571 nan 8.360 nan 0.000 0.477 25 H N 0.239 119.218 119.070 -0.153 0.000 2.495 25 H HA 0.027 4.580 4.556 -0.005 0.000 0.287 25 H C 1.842 177.127 175.328 -0.071 0.000 1.033 25 H CA 0.509 56.539 56.048 -0.029 0.000 1.307 25 H CB 0.345 30.192 29.762 0.141 0.000 1.401 25 H HN -0.013 nan 8.280 nan 0.000 0.555 26 K N 0.033 120.242 120.400 -0.317 0.000 2.116 26 K HA -0.074 4.242 4.320 -0.006 0.000 0.203 26 K C 2.351 178.913 176.600 -0.062 0.000 1.052 26 K CA 1.608 57.695 56.287 -0.334 0.000 0.952 26 K CB 0.080 32.278 32.500 -0.503 0.000 0.729 26 K HN 0.323 nan 8.250 nan 0.000 0.446 27 T N -0.176 114.341 114.554 -0.063 0.000 2.951 27 T HA -0.037 4.309 4.350 -0.006 0.000 0.268 27 T C 1.881 176.579 174.700 -0.003 0.000 1.073 27 T CA 0.561 62.647 62.100 -0.024 0.000 1.134 27 T CB -0.173 68.672 68.868 -0.038 0.000 0.884 27 T HN 0.057 nan 8.240 nan 0.000 0.479 28 L N -1.076 120.140 121.223 -0.012 0.000 2.313 28 L HA 0.245 4.581 4.340 -0.006 0.000 0.214 28 L C 2.115 178.892 176.870 -0.154 0.000 1.119 28 L CA 0.732 55.478 54.840 -0.157 0.000 0.809 28 L CB -0.284 41.586 42.059 -0.315 0.000 0.933 28 L HN 0.160 nan 8.230 nan 0.000 0.449 29 F N -0.179 119.723 119.950 -0.080 0.000 2.206 29 F HA -0.172 4.351 4.527 -0.007 0.000 0.298 29 F C 2.334 178.192 175.800 0.098 0.000 1.090 29 F CA 1.504 59.519 58.000 0.025 0.000 1.323 29 F CB -0.295 38.661 39.000 -0.073 0.000 1.028 29 F HN 0.150 nan 8.300 nan 0.000 0.492 30 N N -0.005 118.806 118.700 0.185 0.000 2.084 30 N HA -0.133 4.603 4.740 -0.006 0.000 0.190 30 N C 2.154 177.775 175.510 0.186 0.000 1.030 30 N CA 1.605 54.725 53.050 0.117 0.000 0.849 30 N CB -0.717 37.813 38.487 0.073 0.000 1.012 30 N HN 0.227 nan 8.380 nan 0.000 0.423 31 G N 0.586 109.450 108.800 0.106 0.000 2.440 31 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.218 31 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.218 31 G C 1.514 176.439 174.900 0.042 0.000 1.154 31 G CA 0.924 46.065 45.100 0.069 0.000 0.767 31 G HN 0.361 nan 8.290 nan 0.000 0.552 32 I N -0.359 120.213 120.570 0.002 0.000 2.252 32 I HA -0.071 4.096 4.170 -0.006 0.000 0.245 32 I C 2.429 178.550 176.117 0.007 0.000 1.102 32 I CA 0.796 62.060 61.300 -0.059 0.000 1.385 32 I CB -0.356 37.552 38.000 -0.154 0.000 1.064 32 I HN 0.169 nan 8.210 nan 0.000 0.414 33 F N 1.764 121.700 119.950 -0.024 0.000 2.120 33 F HA -0.297 4.227 4.527 -0.006 0.000 0.300 33 F C 2.429 178.142 175.800 -0.145 0.000 1.095 33 F CA 2.059 60.027 58.000 -0.054 0.000 1.249 33 F CB -0.434 38.535 39.000 -0.052 0.000 0.995 33 F HN 0.086 nan 8.300 nan 0.000 0.480 34 H N -0.923 118.209 119.070 0.103 0.000 2.372 34 H HA -0.049 4.503 4.556 -0.006 0.000 0.301 34 H C 2.371 177.650 175.328 -0.081 0.000 1.065 34 H CA 1.137 57.166 56.048 -0.033 0.000 1.364 34 H CB -0.235 29.566 29.762 0.064 0.000 1.406 34 H HN 0.216 nan 8.280 nan 0.000 0.521 35 L N 0.709 121.959 121.223 0.044 0.000 2.187 35 L HA -0.192 4.144 4.340 -0.006 0.000 0.213 35 L C 2.224 179.099 176.870 0.009 0.000 1.100 35 L CA 1.428 56.261 54.840 -0.012 0.000 0.765 35 L CB -0.664 41.329 42.059 -0.111 0.000 0.904 35 L HN 0.361 nan 8.230 nan 0.000 0.437 36 A N 0.269 123.058 122.820 -0.053 0.000 1.873 36 A HA -0.179 4.137 4.320 -0.006 0.000 0.215 36 A C 2.082 179.618 177.584 -0.080 0.000 1.186 36 A CA 1.497 53.492 52.037 -0.069 0.000 0.616 36 A CB -0.512 18.398 19.000 -0.150 0.000 0.823 36 A HN 0.465 nan 8.150 nan 0.000 0.442 37 I N -1.065 119.419 120.570 -0.143 0.000 2.394 37 I HA -0.077 4.090 4.170 -0.006 0.000 0.251 37 I C 0.206 176.303 176.117 -0.034 0.000 1.136 37 I CA 1.051 62.284 61.300 -0.112 0.000 1.425 37 I CB -0.036 37.868 38.000 -0.159 0.000 1.079 37 I HN 0.211 nan 8.210 nan 0.000 0.425 38 D N 0.110 120.508 120.400 -0.004 0.000 2.354 38 D HA 0.063 4.700 4.640 -0.006 0.000 0.230 38 D C -0.436 175.885 176.300 0.035 0.000 1.361 38 D CA -0.332 53.677 54.000 0.015 0.000 0.992 38 D CB 1.044 41.848 40.800 0.008 0.000 1.409 38 D HN -0.074 nan 8.370 nan 0.000 0.573 39 D N 2.034 122.476 120.400 0.070 0.000 2.420 39 D HA -0.085 4.551 4.640 -0.006 0.000 0.233 39 D C 0.715 177.080 176.300 0.107 0.000 1.017 39 D CA 0.340 54.428 54.000 0.146 0.000 0.951 39 D CB -0.008 40.909 40.800 0.195 0.000 0.877 39 D HN 0.519 nan 8.370 nan 0.000 0.528 40 N N -1.045 117.680 118.700 0.042 0.000 2.381 40 N HA -0.033 4.703 4.740 -0.006 0.000 0.241 40 N C 1.282 176.785 175.510 -0.012 0.000 1.279 40 N CA 0.160 53.219 53.050 0.016 0.000 0.896 40 N CB 1.082 39.568 38.487 -0.002 0.000 1.118 40 N HN -0.065 nan 8.380 nan 0.000 0.438 41 A N 1.660 124.471 122.820 -0.014 0.000 1.958 41 A HA -0.262 4.055 4.320 -0.006 0.000 0.221 41 A C 1.518 179.067 177.584 -0.059 0.000 1.178 41 A CA 2.096 54.111 52.037 -0.036 0.000 0.642 41 A CB -0.633 18.352 19.000 -0.026 0.000 0.816 41 A HN 0.844 nan 8.150 nan 0.000 0.453 42 D N -0.802 119.567 120.400 -0.051 0.000 2.234 42 D HA -0.047 4.589 4.640 -0.006 0.000 0.205 42 D C 1.672 177.928 176.300 -0.073 0.000 0.962 42 D CA 0.799 54.763 54.000 -0.060 0.000 0.855 42 D CB -0.100 40.668 40.800 -0.052 0.000 0.951 42 D HN 0.377 nan 8.370 nan 0.000 0.500 43 N N -0.119 118.538 118.700 -0.071 0.000 2.336 43 N HA -0.021 4.716 4.740 -0.006 0.000 0.177 43 N C 1.626 177.064 175.510 -0.120 0.000 1.018 43 N CA 0.154 53.162 53.050 -0.069 0.000 0.878 43 N CB -0.123 38.347 38.487 -0.029 0.000 0.997 43 N HN 0.148 nan 8.380 nan 0.000 0.433 44 L N 0.944 122.069 121.223 -0.163 0.000 2.056 44 L HA 0.087 4.423 4.340 -0.006 0.000 0.207 44 L C 1.951 178.682 176.870 -0.232 0.000 1.078 44 L CA 1.750 56.422 54.840 -0.281 0.000 0.749 44 L CB -1.055 40.827 42.059 -0.296 0.000 0.901 44 L HN 0.119 nan 8.230 nan 0.000 0.433 45 G N -0.979 107.728 108.800 -0.155 0.000 2.459 45 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.217 45 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.217 45 G C 1.439 176.266 174.900 -0.122 0.000 1.183 45 G CA 0.910 45.934 45.100 -0.126 0.000 0.776 45 G HN 0.468 nan 8.290 nan 0.000 0.552 46 E N 0.095 120.233 120.200 -0.104 0.000 2.086 46 E HA -0.174 4.172 4.350 -0.006 0.000 0.200 46 E C 2.325 178.861 176.600 -0.107 0.000 1.012 46 E CA 1.253 57.602 56.400 -0.085 0.000 0.812 46 E CB -0.503 29.160 29.700 -0.061 0.000 0.743 46 E HN 0.328 nan 8.360 nan 0.000 0.453 47 L N 0.413 121.548 121.223 -0.147 0.000 2.027 47 L HA -0.053 4.284 4.340 -0.006 0.000 0.206 47 L C 2.406 179.139 176.870 -0.228 0.000 1.074 47 L CA 1.964 56.688 54.840 -0.192 0.000 0.745 47 L CB -0.640 41.264 42.059 -0.257 0.000 0.898 47 L HN 0.057 nan 8.230 nan 0.000 0.433 48 R N -0.091 120.263 120.500 -0.245 0.000 2.105 48 R HA -0.193 4.143 4.340 -0.006 0.000 0.239 48 R C 2.473 178.674 176.300 -0.165 0.000 1.135 48 R CA 1.907 57.867 56.100 -0.233 0.000 0.967 48 R CB -0.520 29.655 30.300 -0.209 0.000 0.861 48 R HN 0.467 nan 8.270 nan 0.000 0.442 49 R N -0.936 119.487 120.500 -0.128 0.000 2.064 49 R HA -0.108 4.228 4.340 -0.006 0.000 0.228 49 R C 2.279 178.531 176.300 -0.079 0.000 1.144 49 R CA 1.860 57.909 56.100 -0.085 0.000 0.932 49 R CB -1.019 29.241 30.300 -0.066 0.000 0.833 49 R HN 0.364 nan 8.270 nan 0.000 0.429 50 C N 0.615 119.864 119.300 -0.084 0.000 2.411 50 C HA -0.090 4.366 4.460 -0.006 0.000 0.279 50 C C 2.646 177.583 174.990 -0.088 0.000 1.288 50 C CA 1.537 60.517 59.018 -0.062 0.000 1.764 50 C CB -0.916 26.786 27.740 -0.063 0.000 1.974 50 C HN 0.640 nan 8.230 nan 0.000 0.498 51 T N -0.354 114.083 114.554 -0.195 0.000 2.674 51 T HA -0.070 4.277 4.350 -0.006 0.000 0.265 51 T C 1.872 176.324 174.700 -0.413 0.000 1.039 51 T CA 1.834 63.699 62.100 -0.392 0.000 1.150 51 T CB -0.693 67.911 68.868 -0.439 0.000 0.864 51 T HN 0.670 nan 8.240 nan 0.000 0.427 52 G N 1.181 109.862 108.800 -0.198 0.000 2.422 52 G HA2 -0.140 3.817 3.960 -0.006 0.000 0.218 52 G HA3 -0.140 3.817 3.960 -0.006 0.000 0.218 52 G C 1.858 176.794 174.900 0.060 0.000 1.140 52 G CA 1.575 46.660 45.100 -0.024 0.000 0.775 52 G HN 0.644 nan 8.290 nan 0.000 0.545 53 K N 0.599 121.018 120.400 0.030 0.000 2.001 53 K HA -0.116 4.200 4.320 -0.006 0.000 0.208 53 K C 2.178 178.847 176.600 0.115 0.000 1.048 53 K CA 1.832 58.159 56.287 0.066 0.000 0.932 53 K CB -1.161 31.365 32.500 0.043 0.000 0.715 53 K HN 0.610 nan 8.250 nan 0.000 0.437 54 H N -0.735 118.361 119.070 0.043 0.000 2.387 54 H HA -0.013 4.540 4.556 -0.005 0.000 0.299 54 H C 1.869 177.380 175.328 0.305 0.000 1.090 54 H CA 1.916 58.043 56.048 0.131 0.000 1.332 54 H CB -0.178 29.653 29.762 0.115 0.000 1.386 54 H HN 0.337 nan 8.280 nan 0.000 0.516 55 F N -0.126 119.802 119.950 -0.037 0.000 2.134 55 F HA -0.106 4.417 4.527 -0.007 0.000 0.299 55 F C 2.373 178.221 175.800 0.080 0.000 1.097 55 F CA 0.909 58.839 58.000 -0.117 0.000 1.264 55 F CB -1.088 37.820 39.000 -0.154 0.000 1.001 55 F HN 0.296 nan 8.300 nan 0.000 0.479 56 L N 0.391 121.772 121.223 0.265 0.000 2.072 56 L HA -0.131 4.205 4.340 -0.006 0.000 0.205 56 L C 1.880 178.813 176.870 0.105 0.000 1.079 56 L CA 1.735 56.686 54.840 0.184 0.000 0.752 56 L CB -1.021 41.124 42.059 0.142 0.000 0.906 56 L HN 0.074 nan 8.230 nan 0.000 0.436 57 N N -0.907 117.828 118.700 0.059 0.000 2.166 57 N HA -0.237 4.499 4.740 -0.006 0.000 0.186 57 N C 1.631 177.112 175.510 -0.048 0.000 1.019 57 N CA 1.204 54.256 53.050 0.004 0.000 0.856 57 N CB -0.004 38.486 38.487 0.005 0.000 0.993 57 N HN 0.489 nan 8.380 nan 0.000 0.426 58 E N 0.966 121.124 120.200 -0.070 0.000 2.230 58 E HA -0.100 4.246 4.350 -0.006 0.000 0.192 58 E C 1.664 178.222 176.600 -0.071 0.000 0.987 58 E CA 0.503 56.831 56.400 -0.120 0.000 0.841 58 E CB 0.273 29.923 29.700 -0.084 0.000 0.783 58 E HN 0.374 nan 8.360 nan 0.000 0.481 59 Q N -0.301 119.546 119.800 0.078 0.000 2.172 59 Q HA -0.065 4.272 4.340 -0.006 0.000 0.200 59 Q C 2.116 178.204 176.000 0.148 0.000 0.964 59 Q CA 1.016 56.956 55.803 0.229 0.000 0.855 59 Q CB 0.375 29.309 28.738 0.327 0.000 0.918 59 Q HN 0.185 nan 8.270 nan 0.000 0.444 60 V N 0.596 120.534 119.914 0.040 0.000 2.719 60 V HA -0.177 3.939 4.120 -0.006 0.000 0.252 60 V C 2.376 178.419 176.094 -0.085 0.000 1.065 60 V CA 1.533 63.819 62.300 -0.024 0.000 1.086 60 V CB -0.636 31.179 31.823 -0.014 0.000 0.700 60 V HN 0.445 nan 8.190 nan 0.000 0.467 61 L N -2.102 119.042 121.223 -0.131 0.000 2.131 61 L HA 0.075 4.411 4.340 -0.006 0.000 0.206 61 L C 2.254 178.972 176.870 -0.254 0.000 1.087 61 L CA 2.156 56.864 54.840 -0.220 0.000 0.767 61 L CB -0.941 40.923 42.059 -0.325 0.000 0.917 61 L HN 0.292 nan 8.230 nan 0.000 0.441 62 M N -1.447 118.019 119.600 -0.224 0.000 2.099 62 M HA -0.219 4.258 4.480 -0.006 0.000 0.262 62 M C 2.470 178.725 176.300 -0.074 0.000 1.067 62 M CA 1.943 57.148 55.300 -0.158 0.000 1.124 62 M CB -0.233 32.373 32.600 0.011 0.000 1.353 62 M HN 0.561 nan 8.290 nan 0.000 0.410 63 Q N -0.083 119.617 119.800 -0.166 0.000 2.226 63 Q HA -0.114 4.222 4.340 -0.006 0.000 0.204 63 Q C 2.122 178.028 176.000 -0.156 0.000 0.975 63 Q CA 1.279 56.916 55.803 -0.277 0.000 0.866 63 Q CB -0.205 28.308 28.738 -0.375 0.000 0.915 63 Q HN 0.555 nan 8.270 nan 0.000 0.440 64 A N 0.354 123.101 122.820 -0.122 0.000 1.865 64 A HA -0.155 4.161 4.320 -0.006 0.000 0.217 64 A C 2.007 179.548 177.584 -0.072 0.000 1.191 64 A CA 1.710 53.691 52.037 -0.093 0.000 0.623 64 A CB -0.328 18.614 19.000 -0.096 0.000 0.826 64 A HN 0.214 nan 8.150 nan 0.000 0.444 65 S N -0.302 115.360 115.700 -0.064 0.000 2.679 65 S HA 0.198 4.664 4.470 -0.006 0.000 0.233 65 S C -0.053 174.547 174.600 -0.000 0.000 0.951 65 S CA 0.058 58.243 58.200 -0.025 0.000 0.973 65 S CB -0.218 62.976 63.200 -0.010 0.000 0.778 65 S HN 0.552 nan 8.310 nan 0.000 0.477 66 Q N 0.359 120.139 119.800 -0.033 0.000 2.416 66 Q HA -0.259 4.077 4.340 -0.006 0.000 0.319 66 Q C -0.344 175.666 176.000 0.018 0.000 1.318 66 Q CA 0.282 56.060 55.803 -0.042 0.000 0.915 66 Q CB -1.808 26.898 28.738 -0.052 0.000 1.184 66 Q HN 0.751 nan 8.270 nan 0.000 0.444 67 Y N 0.621 120.882 120.300 -0.066 0.000 2.987 67 Y HA -0.275 4.269 4.550 -0.010 0.000 0.339 67 Y C 1.646 177.519 175.900 -0.044 0.000 1.272 67 Y CA 1.428 59.518 58.100 -0.016 0.000 1.562 67 Y CB 0.508 39.014 38.460 0.078 0.000 1.253 67 Y HN 0.357 nan 8.280 nan 0.000 0.604 68 Q N 4.205 123.594 119.800 -0.685 0.000 2.079 68 Q HA -0.148 4.188 4.340 -0.006 0.000 0.200 68 Q C 0.052 175.539 176.000 -0.855 0.000 0.974 68 Q CA 1.365 56.662 55.803 -0.844 0.000 0.840 68 Q CB -0.069 27.957 28.738 -1.187 0.000 0.898 68 Q HN 0.764 nan 8.270 nan 0.000 0.430 69 F N -0.101 119.366 119.950 -0.805 0.000 2.899 69 F HA 0.168 4.694 4.527 -0.002 0.000 0.308 69 F C 0.599 176.482 175.800 0.138 0.000 1.221 69 F CA -0.759 57.072 58.000 -0.282 0.000 1.265 69 F CB 0.008 38.893 39.000 -0.192 0.000 1.253 69 F HN 0.124 nan 8.300 nan 0.000 0.534 70 Y N 0.849 121.270 120.300 0.201 0.000 2.220 70 Y HA -0.193 4.356 4.550 -0.001 0.000 0.291 70 Y C 1.885 177.912 175.900 0.211 0.000 1.129 70 Y CA 1.607 59.886 58.100 0.298 0.000 1.161 70 Y CB 0.063 38.625 38.460 0.170 0.000 0.997 70 Y HN 0.103 nan 8.280 nan 0.000 0.522 71 D N 0.412 120.893 120.400 0.135 0.000 2.087 71 D HA -0.261 4.375 4.640 -0.006 0.000 0.192 71 D C 2.034 178.344 176.300 0.017 0.000 0.993 71 D CA 2.022 56.050 54.000 0.046 0.000 0.828 71 D CB -0.655 40.215 40.800 0.117 0.000 0.968 71 D HN 0.739 nan 8.370 nan 0.000 0.448 72 E N -0.034 120.219 120.200 0.087 0.000 2.171 72 E HA -0.269 4.077 4.350 -0.006 0.000 0.197 72 E C 1.919 178.542 176.600 0.039 0.000 0.997 72 E CA 1.438 57.876 56.400 0.063 0.000 0.810 72 E CB -0.493 29.241 29.700 0.056 0.000 0.738 72 E HN 0.489 nan 8.360 nan 0.000 0.467 73 H N 0.111 119.143 119.070 -0.063 0.000 2.462 73 H HA 0.061 4.615 4.556 -0.004 0.000 0.292 73 H C 2.089 177.170 175.328 -0.413 0.000 1.049 73 H CA 1.301 57.241 56.048 -0.180 0.000 1.334 73 H CB 0.302 30.003 29.762 -0.102 0.000 1.404 73 H HN 0.093 nan 8.280 nan 0.000 0.544 74 K N 0.343 120.595 120.400 -0.245 0.000 2.044 74 K HA -0.110 4.207 4.320 -0.006 0.000 0.204 74 K C 1.894 178.474 176.600 -0.032 0.000 1.049 74 K CA 0.861 56.992 56.287 -0.260 0.000 0.945 74 K CB 0.255 32.562 32.500 -0.322 0.000 0.724 74 K HN 0.068 nan 8.250 nan 0.000 0.440 75 K N 1.198 121.606 120.400 0.012 0.000 2.034 75 K HA -0.192 4.125 4.320 -0.006 0.000 0.214 75 K C 1.932 178.631 176.600 0.166 0.000 1.051 75 K CA 1.424 57.762 56.287 0.085 0.000 0.931 75 K CB -0.442 32.105 32.500 0.078 0.000 0.715 75 K HN 0.268 nan 8.250 nan 0.000 0.446 76 E N 0.607 120.913 120.200 0.176 0.000 2.049 76 E HA -0.201 4.145 4.350 -0.006 0.000 0.198 76 E C 2.219 179.116 176.600 0.496 0.000 1.007 76 E CA 1.311 57.925 56.400 0.357 0.000 0.809 76 E CB -0.516 29.348 29.700 0.274 0.000 0.749 76 E HN 0.582 nan 8.360 nan 0.000 0.450 77 H N 0.350 119.467 119.070 0.078 0.000 2.319 77 H HA -0.099 4.454 4.556 -0.006 0.000 0.299 77 H C 2.202 177.596 175.328 0.109 0.000 1.092 77 H CA 1.110 56.983 56.048 -0.293 0.000 1.302 77 H CB 0.134 29.527 29.762 -0.614 0.000 1.373 77 H HN 0.273 nan 8.280 nan 0.000 0.497 78 E N -0.320 120.042 120.200 0.270 0.000 2.110 78 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 78 E C 2.539 179.291 176.600 0.255 0.000 0.988 78 E CA 1.245 57.789 56.400 0.240 0.000 0.804 78 E CB -0.148 29.650 29.700 0.163 0.000 0.745 78 E HN 0.624 nan 8.360 nan 0.000 0.458 79 T N 0.626 115.351 114.554 0.285 0.000 2.708 79 T HA -0.179 4.168 4.350 -0.006 0.000 0.266 79 T C 1.643 176.511 174.700 0.279 0.000 1.037 79 T CA 1.146 63.423 62.100 0.294 0.000 1.146 79 T CB -0.440 nan 68.868 nan 0.000 0.865 79 T HN 0.028 nan 8.240 nan 0.000 0.435 80 F N 1.169 121.102 119.950 -0.028 0.000 2.259 80 F HA 0.077 4.601 4.527 -0.006 0.000 0.298 80 F C 2.005 177.811 175.800 0.010 0.000 1.088 80 F CA 0.135 57.958 58.000 -0.296 0.000 1.358 80 F CB -0.032 38.469 39.000 -0.832 0.000 1.040 80 F HN 0.113 nan 8.300 nan 0.000 0.505 81 I N -0.408 120.272 120.570 0.184 0.000 2.286 81 I HA -0.263 3.903 4.170 -0.006 0.000 0.245 81 I C 2.382 178.505 176.117 0.010 0.000 1.104 81 I CA 1.537 62.877 61.300 0.066 0.000 1.397 81 I CB -1.582 36.545 38.000 0.212 0.000 1.072 81 I HN 0.200 nan 8.210 nan 0.000 0.417 82 H N 1.601 120.675 119.070 0.007 0.000 2.319 82 H HA -0.126 4.426 4.556 -0.006 0.000 0.299 82 H C 2.218 177.516 175.328 -0.049 0.000 1.092 82 H CA 2.162 58.207 56.048 -0.005 0.000 1.302 82 H CB 0.057 29.838 29.762 0.031 0.000 1.373 82 H HN 0.261 nan 8.280 nan 0.000 0.497 83 A N 0.768 123.572 122.820 -0.028 0.000 1.873 83 A HA -0.186 4.131 4.320 -0.006 0.000 0.218 83 A C 2.602 180.146 177.584 -0.065 0.000 1.193 83 A CA 1.899 53.876 52.037 -0.101 0.000 0.629 83 A CB -1.117 17.846 19.000 -0.061 0.000 0.826 83 A HN 0.493 nan 8.150 nan 0.000 0.447 84 L N -0.654 120.405 121.223 -0.274 0.000 2.079 84 L HA -0.198 4.138 4.340 -0.006 0.000 0.210 84 L C 1.539 178.290 176.870 -0.199 0.000 1.081 84 L CA 1.500 56.114 54.840 -0.377 0.000 0.752 84 L CB -0.649 41.080 42.059 -0.549 0.000 0.896 84 L HN 0.305 nan 8.230 nan 0.000 0.433 85 D N -0.368 119.926 120.400 -0.177 0.000 2.349 85 D HA -0.023 4.614 4.640 -0.006 0.000 0.224 85 D C 0.550 176.755 176.300 -0.157 0.000 1.029 85 D CA 0.624 54.536 54.000 -0.145 0.000 0.879 85 D CB 0.044 40.772 40.800 -0.120 0.000 0.906 85 D HN 0.325 nan 8.370 nan 0.000 0.528 86 N N 0.123 118.719 118.700 -0.174 0.000 2.622 86 N HA -0.027 4.710 4.740 -0.006 0.000 0.304 86 N C -0.655 174.825 175.510 -0.049 0.000 1.844 86 N CA -0.330 52.614 53.050 -0.177 0.000 0.886 86 N CB 0.583 38.842 38.487 -0.380 0.000 1.366 86 N HN 0.228 nan 8.380 nan 0.000 0.491 87 W N 1.752 122.919 121.300 -0.222 0.000 2.385 87 W HA -0.044 4.613 4.660 -0.005 0.000 0.336 87 W C 0.684 177.104 176.519 -0.165 0.000 1.351 87 W CA 0.505 57.733 57.345 -0.196 0.000 1.295 87 W CB 0.559 29.922 29.460 -0.162 0.000 1.239 87 W HN 0.208 nan 8.180 nan 0.000 0.565 88 K N 4.064 123.893 120.400 -0.951 0.000 2.478 88 K HA 0.309 4.626 4.320 -0.006 0.000 0.205 88 K C 0.972 176.996 176.600 -0.959 0.000 1.033 88 K CA 0.421 56.246 56.287 -0.770 0.000 1.091 88 K CB 0.155 32.325 32.500 -0.550 0.000 0.844 88 K HN 1.054 nan 8.250 nan 0.000 0.507 89 G N 0.815 108.627 108.800 -1.647 0.000 2.168 89 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.263 89 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.263 89 G C 0.148 174.666 174.900 -0.637 0.000 0.977 89 G CA 0.258 44.799 45.100 -0.933 0.000 0.659 89 G HN 0.563 nan 8.290 nan 0.000 0.533 90 D N 0.814 120.673 120.400 -0.903 0.000 2.545 90 D HA 0.499 5.135 4.640 -0.006 0.000 0.227 90 D C 1.880 178.233 176.300 0.088 0.000 1.150 90 D CA 0.721 54.520 54.000 -0.334 0.000 1.046 90 D CB 0.153 40.762 40.800 -0.319 0.000 1.098 90 D HN 0.659 nan 8.370 nan 0.000 0.502 91 V N 3.253 123.282 119.914 0.193 0.000 2.913 91 V HA -0.212 3.904 4.120 -0.006 0.000 0.260 91 V C 2.229 178.443 176.094 0.200 0.000 1.098 91 V CA 1.471 63.958 62.300 0.311 0.000 1.121 91 V CB -0.348 31.588 31.823 0.189 0.000 0.714 91 V HN 0.246 nan 8.190 nan 0.000 0.487 92 K N -1.182 119.324 120.400 0.176 0.000 2.044 92 K HA -0.117 4.200 4.320 -0.006 0.000 0.204 92 K C 1.911 178.657 176.600 0.243 0.000 1.049 92 K CA 1.520 57.897 56.287 0.151 0.000 0.945 92 K CB -0.294 32.282 32.500 0.127 0.000 0.724 92 K HN 0.808 nan 8.250 nan 0.000 0.440 93 W N 2.052 123.423 121.300 0.118 0.000 2.335 93 W HA -0.280 4.377 4.660 -0.006 0.000 0.311 93 W C 2.144 178.835 176.519 0.287 0.000 1.213 93 W CA 2.298 59.755 57.345 0.187 0.000 1.274 93 W CB -0.317 29.239 29.460 0.161 0.000 1.148 93 W HN 0.095 nan 8.180 nan 0.000 0.498 94 A N 0.814 123.989 122.820 0.592 0.000 1.892 94 A HA -0.275 4.041 4.320 -0.006 0.000 0.218 94 A C 2.000 179.646 177.584 0.104 0.000 1.188 94 A CA 2.293 54.564 52.037 0.389 0.000 0.631 94 A CB -0.925 18.393 19.000 0.530 0.000 0.822 94 A HN 0.417 nan 8.150 nan 0.000 0.447 95 K N -0.017 120.369 120.400 -0.023 0.000 2.097 95 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 95 K C 2.478 179.108 176.600 0.051 0.000 1.049 95 K CA 1.657 57.789 56.287 -0.258 0.000 0.933 95 K CB -0.192 32.062 32.500 -0.411 0.000 0.717 95 K HN 0.720 nan 8.250 nan 0.000 0.442 96 S N -0.157 115.574 115.700 0.051 0.000 2.377 96 S HA -0.153 4.313 4.470 -0.006 0.000 0.223 96 S C 1.816 176.404 174.600 -0.021 0.000 1.030 96 S CA 0.237 58.472 58.200 0.058 0.000 0.970 96 S CB -0.667 62.575 63.200 0.069 0.000 0.830 96 S HN 0.508 nan 8.310 nan 0.000 0.473 97 W N 1.299 122.358 121.300 -0.401 0.000 2.332 97 W HA -0.167 4.489 4.660 -0.007 0.000 0.321 97 W C 2.289 178.601 176.519 -0.345 0.000 1.219 97 W CA 1.695 58.724 57.345 -0.527 0.000 1.277 97 W CB -0.787 28.039 29.460 -1.058 0.000 1.161 97 W HN 0.323 nan 8.180 nan 0.000 0.476 98 Y N 0.419 120.692 120.300 -0.045 0.000 2.114 98 Y HA -0.308 4.238 4.550 -0.007 0.000 0.282 98 Y C 2.371 178.149 175.900 -0.204 0.000 1.165 98 Y CA 2.472 60.479 58.100 -0.155 0.000 1.148 98 Y CB -1.051 37.292 38.460 -0.196 0.000 0.972 98 Y HN -0.149 nan 8.280 nan 0.000 0.504 99 V N 0.630 120.461 119.914 -0.139 0.000 2.343 99 V HA -0.342 3.774 4.120 -0.006 0.000 0.247 99 V C 1.939 177.812 176.094 -0.368 0.000 1.051 99 V CA 2.303 64.556 62.300 -0.078 0.000 1.036 99 V CB -0.679 31.236 31.823 0.153 0.000 0.654 99 V HN 0.430 nan 8.190 nan 0.000 0.451 100 N N -0.869 117.601 118.700 -0.383 0.000 2.270 100 N HA -0.136 4.600 4.740 -0.006 0.000 0.181 100 N C 1.713 176.854 175.510 -0.614 0.000 1.016 100 N CA 1.305 54.071 53.050 -0.473 0.000 0.870 100 N CB -0.415 37.927 38.487 -0.241 0.000 0.979 100 N HN 0.700 nan 8.380 nan 0.000 0.431 101 H N 0.548 119.123 119.070 -0.826 0.000 2.293 101 H HA 0.094 4.646 4.556 -0.006 0.000 0.300 101 H C 1.890 176.826 175.328 -0.652 0.000 1.082 101 H CA 1.617 57.134 56.048 -0.885 0.000 1.308 101 H CB -0.213 28.875 29.762 -1.122 0.000 1.375 101 H HN 0.095 nan 8.280 nan 0.000 0.495 102 I N 0.484 120.679 120.570 -0.624 0.000 2.076 102 I HA -0.298 3.868 4.170 -0.006 0.000 0.237 102 I C 2.281 177.890 176.117 -0.847 0.000 1.059 102 I CA 1.797 62.761 61.300 -0.559 0.000 1.317 102 I CB -0.347 37.377 38.000 -0.459 0.000 1.037 102 I HN 0.274 nan 8.210 nan 0.000 0.398 103 K N -0.107 119.597 120.400 -1.160 0.000 2.280 103 K HA -0.147 4.169 4.320 -0.006 0.000 0.202 103 K C 1.809 177.874 176.600 -0.891 0.000 1.047 103 K CA 1.902 57.190 56.287 -1.664 0.000 0.942 103 K CB -0.152 31.263 32.500 -1.808 0.000 0.739 103 K HN 0.585 nan 8.250 nan 0.000 0.457 104 T N -2.912 111.290 114.554 -0.587 0.000 2.964 104 T HA 0.183 4.529 4.350 -0.006 0.000 0.249 104 T C 1.588 176.093 174.700 -0.325 0.000 1.000 104 T CA -0.303 61.625 62.100 -0.287 0.000 0.992 104 T CB 0.292 69.067 68.868 -0.156 0.000 1.087 104 T HN -0.116 nan 8.240 nan 0.000 0.489 105 I N 1.586 121.827 120.570 -0.547 0.000 3.039 105 I HA 0.205 4.372 4.170 -0.006 0.000 0.270 105 I C 1.574 177.345 176.117 -0.577 0.000 1.150 105 I CA 0.685 61.585 61.300 -0.667 0.000 1.448 105 I CB -0.395 36.950 38.000 -1.091 0.000 1.197 105 I HN 0.141 nan 8.210 nan 0.000 0.450 106 D N 0.985 121.059 120.400 -0.544 0.000 2.123 106 D HA -0.078 4.559 4.640 -0.006 0.000 0.200 106 D C 2.198 178.155 176.300 -0.572 0.000 0.976 106 D CA 1.086 54.796 54.000 -0.484 0.000 0.831 106 D CB -0.324 40.422 40.800 -0.089 0.000 0.974 106 D HN 0.213 nan 8.370 nan 0.000 0.469 107 F N 1.299 120.999 119.950 -0.417 0.000 2.287 107 F HA -0.183 4.341 4.527 -0.005 0.000 0.301 107 F C 2.196 177.925 175.800 -0.118 0.000 1.069 107 F CA 0.616 58.482 58.000 -0.223 0.000 1.372 107 F CB 0.123 39.022 39.000 -0.169 0.000 1.056 107 F HN -0.058 nan 8.300 nan 0.000 0.523 108 K N -0.174 120.256 120.400 0.049 0.000 2.097 108 K HA -0.192 4.125 4.320 -0.006 0.000 0.205 108 K C 1.560 178.383 176.600 0.371 0.000 1.050 108 K CA 1.538 57.940 56.287 0.191 0.000 0.938 108 K CB -0.427 32.196 32.500 0.204 0.000 0.718 108 K HN 0.442 nan 8.250 nan 0.000 0.442 109 Y N 1.106 121.579 120.300 0.289 0.000 2.578 109 Y HA 0.199 4.748 4.550 -0.002 0.000 0.297 109 Y C -0.257 175.788 175.900 0.243 0.000 1.176 109 Y CA -0.655 57.495 58.100 0.084 0.000 1.315 109 Y CB -0.924 37.242 38.460 -0.489 0.000 1.031 109 Y HN -0.285 nan 8.280 nan 0.000 0.524 110 K N 1.425 122.134 120.400 0.516 0.000 2.447 110 K HA 0.230 4.546 4.320 -0.006 0.000 0.281 110 K C 1.253 178.074 176.600 0.368 0.000 1.031 110 K CA 0.850 57.435 56.287 0.497 0.000 1.019 110 K CB 0.042 32.653 32.500 0.185 0.000 0.918 110 K HN 0.607 nan 8.250 nan 0.000 0.476 111 G N 2.942 111.979 108.800 0.394 0.000 2.184 111 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.264 111 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.264 111 G C 0.660 175.727 174.900 0.277 0.000 0.975 111 G CA 0.488 45.745 45.100 0.261 0.000 0.642 111 G HN 0.651 nan 8.290 nan 0.000 0.536 112 K N -0.187 120.417 120.400 0.340 0.000 2.374 112 K HA 0.463 4.779 4.320 -0.006 0.000 0.202 112 K C 1.016 177.718 176.600 0.170 0.000 1.040 112 K CA 0.573 57.034 56.287 0.289 0.000 1.085 112 K CB 0.380 33.163 32.500 0.471 0.000 0.873 112 K HN 0.724 nan 8.250 nan 0.000 0.539 113 I N 0.000 120.593 120.570 0.038 0.000 2.984 113 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 113 I CA 0.000 61.188 61.300 -0.186 0.000 1.566 113 I CB 0.000 37.682 38.000 -0.530 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494