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_C 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.787 174.900 -0.189 0.000 0.946 1 G CA 0.000 45.024 45.100 -0.126 0.000 0.502 2 F N 3.179 123.069 119.950 -0.101 0.000 2.459 2 F HA 0.415 4.941 4.527 -0.002 0.000 0.346 2 F C -1.178 174.588 175.800 -0.057 0.000 1.128 2 F CA -1.628 56.304 58.000 -0.113 0.000 1.268 2 F CB 0.575 39.469 39.000 -0.175 0.000 1.161 2 F HN -0.116 nan 8.300 nan 0.000 0.583 3 P HA 0.091 nan 4.420 nan 0.000 0.271 3 P C -0.654 176.742 177.300 0.159 0.000 1.226 3 P CA -0.063 63.090 63.100 0.087 0.000 0.765 3 P CB 0.606 32.324 31.700 0.029 0.000 0.835 4 I N 5.369 126.052 120.570 0.187 0.000 2.379 4 I HA 0.195 4.364 4.170 -0.003 0.000 0.290 4 I C -1.762 174.525 176.117 0.283 0.000 1.063 4 I CA -2.471 59.005 61.300 0.294 0.000 1.351 4 I CB -0.367 37.801 38.000 0.280 0.000 1.410 4 I HN 0.182 nan 8.210 nan 0.000 0.505 5 P HA 0.119 nan 4.420 nan 0.000 0.268 5 P C -0.513 176.953 177.300 0.276 0.000 1.208 5 P CA 0.157 63.393 63.100 0.226 0.000 0.777 5 P CB 0.642 32.430 31.700 0.146 0.000 0.875 6 D N 1.044 121.561 120.400 0.195 0.000 2.452 6 D HA 0.183 4.822 4.640 -0.003 0.000 0.226 6 D C -2.309 174.082 176.300 0.153 0.000 1.366 6 D CA -1.286 52.831 54.000 0.195 0.000 0.986 6 D CB 0.699 41.589 40.800 0.150 0.000 1.420 6 D HN 0.227 nan 8.370 nan 0.000 0.583 7 P HA 0.082 nan 4.420 nan 0.000 0.269 7 P C -0.275 177.242 177.300 0.363 0.000 1.215 7 P CA -0.294 62.990 63.100 0.307 0.000 0.780 7 P CB 0.539 32.450 31.700 0.351 0.000 0.898 8 Y N 1.688 122.213 120.300 0.374 0.000 2.604 8 Y HA 0.235 4.783 4.550 -0.003 0.000 0.341 8 Y C -0.246 175.950 175.900 0.493 0.000 1.249 8 Y CA 0.062 58.416 58.100 0.423 0.000 1.926 8 Y CB -0.347 38.337 38.460 0.374 0.000 1.941 8 Y HN 0.031 nan 8.280 nan 0.000 0.426 9 V N 3.717 123.696 119.914 0.109 0.000 2.960 9 V HA 0.206 4.324 4.120 -0.003 0.000 0.315 9 V C -0.553 175.215 176.094 -0.543 0.000 1.087 9 V CA -1.318 60.938 62.300 -0.073 0.000 0.982 9 V CB 1.683 33.467 31.823 -0.065 0.000 1.039 9 V HN 0.630 nan 8.190 nan 0.000 0.437 10 W N 2.918 123.631 121.300 -0.977 0.000 2.184 10 W HA 0.503 5.163 4.660 -0.001 0.000 0.338 10 W C -0.344 175.881 176.519 -0.489 0.000 1.257 10 W CA 0.333 56.875 57.345 -1.339 0.000 1.243 10 W CB 0.772 29.692 29.460 -0.901 0.000 1.122 10 W HN 0.812 nan 8.180 nan 0.000 0.585 11 D N 2.538 122.441 120.400 -0.829 0.000 2.596 11 D HA 0.366 5.004 4.640 -0.003 0.000 0.234 11 D C -2.436 173.052 176.300 -1.353 0.000 1.181 11 D CA -1.819 51.759 54.000 -0.704 0.000 0.856 11 D CB 1.852 42.444 40.800 -0.346 0.000 1.498 11 D HN 0.040 nan 8.370 nan 0.000 0.446 12 P HA -0.194 nan 4.420 nan 0.000 0.221 12 P C 1.201 178.186 177.300 -0.526 0.000 1.141 12 P CA 1.597 64.328 63.100 -0.615 0.000 0.794 12 P CB 0.052 31.632 31.700 -0.200 0.000 0.764 13 S N -2.416 112.954 115.700 -0.550 0.000 2.507 13 S HA -0.089 4.379 4.470 -0.003 0.000 0.235 13 S C 1.597 175.862 174.600 -0.558 0.000 0.988 13 S CA 0.683 58.595 58.200 -0.479 0.000 0.944 13 S CB -1.387 61.506 63.200 -0.512 0.000 0.762 13 S HN 0.074 nan 8.310 nan 0.000 0.526 14 F N 1.551 121.142 119.950 -0.599 0.000 2.387 14 F HA 0.338 4.864 4.527 -0.002 0.000 0.294 14 F C 1.368 177.192 175.800 0.040 0.000 1.093 14 F CA -0.365 57.403 58.000 -0.388 0.000 1.420 14 F CB -0.160 38.381 39.000 -0.766 0.000 1.086 14 F HN -0.053 nan 8.300 nan 0.000 0.531 15 R N 0.754 121.285 120.500 0.052 0.000 2.478 15 R HA -0.091 4.248 4.340 -0.003 0.000 0.281 15 R C 1.229 177.243 176.300 -0.478 0.000 0.939 15 R CA 0.944 57.004 56.100 -0.066 0.000 1.120 15 R CB -0.195 29.803 30.300 -0.502 0.000 0.885 15 R HN 0.228 nan 8.270 nan 0.000 0.415 16 T N -0.612 113.833 114.554 -0.182 0.000 3.040 16 T HA 0.111 4.460 4.350 -0.003 0.000 0.250 16 T C 0.397 174.943 174.700 -0.257 0.000 1.058 16 T CA -0.275 61.728 62.100 -0.162 0.000 0.988 16 T CB 0.093 69.206 68.868 0.409 0.000 0.993 16 T HN 0.613 nan 8.240 nan 0.000 0.519 17 F N -0.696 119.224 119.950 -0.049 0.000 2.795 17 F HA -0.130 4.395 4.527 -0.003 0.000 0.297 17 F C -0.714 174.941 175.800 -0.241 0.000 0.699 17 F CA -0.399 57.504 58.000 -0.162 0.000 1.384 17 F CB -2.814 36.035 39.000 -0.252 0.000 1.672 17 F HN 0.309 nan 8.300 nan 0.000 0.345 18 Y N -0.024 120.404 120.300 0.214 0.000 2.587 18 Y HA 0.516 5.064 4.550 -0.002 0.000 0.328 18 Y C 1.418 177.383 175.900 0.108 0.000 0.980 18 Y CA -0.569 57.627 58.100 0.161 0.000 1.272 18 Y CB 1.213 39.775 38.460 0.170 0.000 1.094 18 Y HN -0.010 nan 8.280 nan 0.000 0.503 19 S N 2.465 118.289 115.700 0.207 0.000 2.380 19 S HA -0.212 4.256 4.470 -0.003 0.000 0.229 19 S C 2.030 176.668 174.600 0.064 0.000 1.050 19 S CA 1.737 60.004 58.200 0.111 0.000 1.100 19 S CB -0.106 63.147 63.200 0.088 0.000 0.984 19 S HN 0.603 nan 8.310 nan 0.000 0.434 20 I N 1.393 122.008 120.570 0.075 0.000 2.208 20 I HA -0.146 4.023 4.170 -0.003 0.000 0.245 20 I C 2.178 178.304 176.117 0.014 0.000 1.097 20 I CA 1.257 62.574 61.300 0.030 0.000 1.363 20 I CB -1.355 36.661 38.000 0.026 0.000 1.051 20 I HN 0.299 nan 8.210 nan 0.000 0.413 21 I N 0.532 121.137 120.570 0.059 0.000 2.315 21 I HA -0.261 3.907 4.170 -0.003 0.000 0.248 21 I C 2.112 178.119 176.117 -0.184 0.000 1.117 21 I CA 1.168 62.475 61.300 0.011 0.000 1.404 21 I CB -0.364 37.730 38.000 0.157 0.000 1.071 21 I HN 0.171 nan 8.210 nan 0.000 0.419 22 D N 0.969 121.362 120.400 -0.012 0.000 2.117 22 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 22 D C 1.733 177.837 176.300 -0.327 0.000 0.987 22 D CA 1.209 55.191 54.000 -0.029 0.000 0.829 22 D CB -0.315 40.528 40.800 0.072 0.000 0.961 22 D HN 0.257 nan 8.370 nan 0.000 0.460 23 D N 0.828 121.072 120.400 -0.261 0.000 2.144 23 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 23 D C 1.909 178.078 176.300 -0.218 0.000 0.984 23 D CA 0.744 54.580 54.000 -0.274 0.000 0.834 23 D CB -0.214 40.496 40.800 -0.151 0.000 0.955 23 D HN 0.427 nan 8.370 nan 0.000 0.465 24 E N -0.251 119.849 120.200 -0.166 0.000 2.106 24 E HA -0.157 4.192 4.350 -0.003 0.000 0.192 24 E C 1.947 178.466 176.600 -0.134 0.000 0.984 24 E CA 0.647 56.979 56.400 -0.114 0.000 0.806 24 E CB -0.266 29.447 29.700 0.021 0.000 0.750 24 E HN 0.577 nan 8.360 nan 0.000 0.458 25 H N 0.845 119.817 119.070 -0.163 0.000 2.387 25 H HA -0.068 4.487 4.556 -0.002 0.000 0.299 25 H C 2.085 177.447 175.328 0.056 0.000 1.090 25 H CA 1.048 57.088 56.048 -0.013 0.000 1.332 25 H CB 0.191 30.013 29.762 0.099 0.000 1.386 25 H HN 0.031 nan 8.280 nan 0.000 0.516 26 K N 0.054 120.348 120.400 -0.177 0.000 2.002 26 K HA -0.137 4.181 4.320 -0.003 0.000 0.209 26 K C 2.524 179.144 176.600 0.034 0.000 1.048 26 K CA 1.899 58.072 56.287 -0.190 0.000 0.930 26 K CB -0.337 31.912 32.500 -0.417 0.000 0.714 26 K HN 0.405 nan 8.250 nan 0.000 0.438 27 T N 0.910 115.454 114.554 -0.015 0.000 2.684 27 T HA -0.164 4.184 4.350 -0.003 0.000 0.267 27 T C 2.043 176.779 174.700 0.059 0.000 1.036 27 T CA 1.062 63.172 62.100 0.016 0.000 1.148 27 T CB -0.601 68.258 68.868 -0.015 0.000 0.863 27 T HN 0.087 nan 8.240 nan 0.000 0.436 28 L N -0.796 120.456 121.223 0.049 0.000 2.042 28 L HA -0.018 4.320 4.340 -0.003 0.000 0.210 28 L C 2.669 179.554 176.870 0.025 0.000 1.076 28 L CA 1.654 56.473 54.840 -0.035 0.000 0.749 28 L CB -0.551 41.426 42.059 -0.136 0.000 0.893 28 L HN 0.194 nan 8.230 nan 0.000 0.432 29 F N 0.263 120.275 119.950 0.103 0.000 2.161 29 F HA -0.277 4.248 4.527 -0.003 0.000 0.300 29 F C 2.387 178.325 175.800 0.230 0.000 1.089 29 F CA 2.067 60.169 58.000 0.170 0.000 1.282 29 F CB -0.399 38.614 39.000 0.021 0.000 1.010 29 F HN 0.217 nan 8.300 nan 0.000 0.485 30 N N -0.102 118.785 118.700 0.313 0.000 2.188 30 N HA -0.106 4.632 4.740 -0.003 0.000 0.184 30 N C 2.097 177.816 175.510 0.347 0.000 1.018 30 N CA 1.320 54.522 53.050 0.253 0.000 0.858 30 N CB -0.515 38.061 38.487 0.149 0.000 0.989 30 N HN 0.206 nan 8.380 nan 0.000 0.426 31 G N 0.324 109.256 108.800 0.219 0.000 2.418 31 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.217 31 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.217 31 G C 1.411 176.398 174.900 0.145 0.000 1.158 31 G CA 0.936 46.127 45.100 0.152 0.000 0.771 31 G HN 0.433 nan 8.290 nan 0.000 0.545 32 I N -0.881 119.774 120.570 0.142 0.000 2.876 32 I HA 0.224 4.392 4.170 -0.003 0.000 0.264 32 I C 2.153 178.355 176.117 0.142 0.000 1.204 32 I CA 0.009 61.359 61.300 0.085 0.000 1.485 32 I CB -0.287 37.741 38.000 0.045 0.000 1.103 32 I HN 0.149 nan 8.210 nan 0.000 0.446 33 F N 1.400 121.441 119.950 0.152 0.000 2.069 33 F HA -0.260 4.266 4.527 -0.003 0.000 0.298 33 F C 2.267 178.049 175.800 -0.031 0.000 1.113 33 F CA 2.295 60.350 58.000 0.093 0.000 1.214 33 F CB -0.581 38.439 39.000 0.035 0.000 0.978 33 F HN 0.221 nan 8.300 nan 0.000 0.474 34 H N -0.536 118.679 119.070 0.243 0.000 2.462 34 H HA -0.047 4.507 4.556 -0.002 0.000 0.292 34 H C 2.238 177.559 175.328 -0.013 0.000 1.049 34 H CA 1.039 57.140 56.048 0.089 0.000 1.334 34 H CB -0.114 29.752 29.762 0.173 0.000 1.404 34 H HN 0.255 nan 8.280 nan 0.000 0.544 35 L N 0.477 121.755 121.223 0.091 0.000 2.201 35 L HA -0.051 4.287 4.340 -0.003 0.000 0.212 35 L C 2.171 179.060 176.870 0.032 0.000 1.105 35 L CA 1.363 56.219 54.840 0.027 0.000 0.775 35 L CB -0.790 41.237 42.059 -0.053 0.000 0.913 35 L HN 0.338 nan 8.230 nan 0.000 0.440 36 A N 0.083 122.883 122.820 -0.034 0.000 1.930 36 A HA -0.157 4.162 4.320 -0.003 0.000 0.217 36 A C 2.153 179.689 177.584 -0.080 0.000 1.175 36 A CA 1.311 53.309 52.037 -0.065 0.000 0.627 36 A CB -0.364 18.541 19.000 -0.159 0.000 0.815 36 A HN 0.433 nan 8.150 nan 0.000 0.443 37 I N -0.947 119.544 120.570 -0.132 0.000 2.193 37 I HA -0.082 4.087 4.170 -0.003 0.000 0.240 37 I C 0.331 176.443 176.117 -0.009 0.000 1.084 37 I CA 1.142 62.387 61.300 -0.091 0.000 1.365 37 I CB -0.003 37.939 38.000 -0.098 0.000 1.064 37 I HN 0.190 nan 8.210 nan 0.000 0.410 38 D N 0.028 120.443 120.400 0.026 0.000 2.402 38 D HA 0.084 4.723 4.640 -0.003 0.000 0.252 38 D C -0.156 176.174 176.300 0.051 0.000 1.294 38 D CA -0.320 53.704 54.000 0.040 0.000 0.948 38 D CB 0.881 41.706 40.800 0.042 0.000 1.202 38 D HN -0.072 nan 8.370 nan 0.000 0.561 39 D N 2.392 122.837 120.400 0.074 0.000 2.407 39 D HA -0.087 4.552 4.640 -0.003 0.000 0.234 39 D C 0.461 176.810 176.300 0.081 0.000 1.029 39 D CA 0.143 54.218 54.000 0.125 0.000 0.937 39 D CB -0.144 40.774 40.800 0.196 0.000 0.882 39 D HN 0.651 nan 8.370 nan 0.000 0.531 40 N N -1.064 117.659 118.700 0.039 0.000 2.273 40 N HA -0.079 4.660 4.740 -0.003 0.000 0.227 40 N C 1.216 176.719 175.510 -0.012 0.000 1.292 40 N CA 0.289 53.349 53.050 0.016 0.000 0.875 40 N CB 0.834 39.325 38.487 0.005 0.000 1.105 40 N HN -0.111 nan 8.380 nan 0.000 0.434 41 A N 1.109 123.919 122.820 -0.017 0.000 1.940 41 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 41 A C 1.599 179.145 177.584 -0.063 0.000 1.176 41 A CA 1.842 53.855 52.037 -0.041 0.000 0.631 41 A CB -0.521 18.460 19.000 -0.030 0.000 0.814 41 A HN 0.832 nan 8.150 nan 0.000 0.446 42 D N 0.157 120.527 120.400 -0.051 0.000 2.097 42 D HA -0.123 4.515 4.640 -0.003 0.000 0.195 42 D C 1.661 177.917 176.300 -0.073 0.000 0.989 42 D CA 1.266 55.231 54.000 -0.058 0.000 0.827 42 D CB -0.422 40.350 40.800 -0.047 0.000 0.966 42 D HN 0.348 nan 8.370 nan 0.000 0.456 43 N N 0.213 118.874 118.700 -0.065 0.000 2.166 43 N HA -0.105 4.633 4.740 -0.003 0.000 0.186 43 N C 1.740 177.176 175.510 -0.123 0.000 1.019 43 N CA 0.282 53.293 53.050 -0.065 0.000 0.856 43 N CB -0.301 38.174 38.487 -0.020 0.000 0.993 43 N HN 0.154 nan 8.380 nan 0.000 0.426 44 L N 0.539 121.660 121.223 -0.171 0.000 2.072 44 L HA 0.118 4.456 4.340 -0.003 0.000 0.205 44 L C 2.006 178.735 176.870 -0.235 0.000 1.079 44 L CA 1.564 56.232 54.840 -0.287 0.000 0.752 44 L CB -1.049 40.809 42.059 -0.334 0.000 0.906 44 L HN 0.121 nan 8.230 nan 0.000 0.436 45 G N -1.125 107.578 108.800 -0.162 0.000 2.421 45 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.216 45 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.216 45 G C 1.454 176.278 174.900 -0.126 0.000 1.171 45 G CA 0.843 45.862 45.100 -0.135 0.000 0.775 45 G HN 0.449 nan 8.290 nan 0.000 0.543 46 E N 0.047 120.182 120.200 -0.109 0.000 2.070 46 E HA -0.156 4.192 4.350 -0.003 0.000 0.197 46 E C 2.295 178.831 176.600 -0.106 0.000 1.004 46 E CA 1.072 57.418 56.400 -0.090 0.000 0.805 46 E CB -0.465 29.191 29.700 -0.073 0.000 0.744 46 E HN 0.280 nan 8.360 nan 0.000 0.451 47 L N 0.729 121.871 121.223 -0.135 0.000 1.976 47 L HA -0.120 4.219 4.340 -0.003 0.000 0.209 47 L C 2.428 179.170 176.870 -0.214 0.000 1.071 47 L CA 2.212 56.951 54.840 -0.168 0.000 0.746 47 L CB -0.992 40.934 42.059 -0.222 0.000 0.890 47 L HN 0.092 nan 8.230 nan 0.000 0.432 48 R N 0.116 120.465 120.500 -0.252 0.000 2.134 48 R HA -0.245 4.093 4.340 -0.003 0.000 0.248 48 R C 2.557 178.742 176.300 -0.190 0.000 1.143 48 R CA 2.266 58.213 56.100 -0.255 0.000 0.957 48 R CB -0.746 29.413 30.300 -0.236 0.000 0.867 48 R HN 0.518 nan 8.270 nan 0.000 0.441 49 R N -0.797 119.616 120.500 -0.145 0.000 2.096 49 R HA -0.124 4.215 4.340 -0.003 0.000 0.235 49 R C 2.290 178.528 176.300 -0.103 0.000 1.127 49 R CA 1.757 57.794 56.100 -0.105 0.000 0.968 49 R CB -0.815 29.437 30.300 -0.081 0.000 0.861 49 R HN 0.435 nan 8.270 nan 0.000 0.440 50 C N 0.383 119.612 119.300 -0.118 0.000 2.450 50 C HA 0.007 4.465 4.460 -0.003 0.000 0.279 50 C C 2.494 177.394 174.990 -0.150 0.000 1.335 50 C CA 1.420 60.377 59.018 -0.102 0.000 1.749 50 C CB -0.774 26.910 27.740 -0.095 0.000 1.963 50 C HN 0.594 nan 8.230 nan 0.000 0.501 51 T N -0.392 113.999 114.554 -0.271 0.000 2.857 51 T HA 0.014 4.363 4.350 -0.003 0.000 0.266 51 T C 1.872 176.290 174.700 -0.469 0.000 1.048 51 T CA 1.528 63.304 62.100 -0.540 0.000 1.139 51 T CB -0.549 67.970 68.868 -0.581 0.000 0.874 51 T HN 0.672 nan 8.240 nan 0.000 0.455 52 G N 1.379 110.045 108.800 -0.222 0.000 2.402 52 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.216 52 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.216 52 G C 1.511 176.404 174.900 -0.012 0.000 1.162 52 G CA 0.742 45.797 45.100 -0.075 0.000 0.777 52 G HN 0.422 nan 8.290 nan 0.000 0.539 53 K N -0.259 120.127 120.400 -0.024 0.000 2.001 53 K HA -0.162 4.156 4.320 -0.003 0.000 0.208 53 K C 2.250 178.877 176.600 0.045 0.000 1.048 53 K CA 1.561 57.854 56.287 0.011 0.000 0.932 53 K CB -0.325 32.177 32.500 0.003 0.000 0.715 53 K HN 0.427 nan 8.250 nan 0.000 0.437 54 H N -0.122 118.948 119.070 -0.000 0.000 2.270 54 H HA -0.140 4.414 4.556 -0.003 0.000 0.299 54 H C 1.781 177.236 175.328 0.212 0.000 1.077 54 H CA 2.299 58.397 56.048 0.082 0.000 1.294 54 H CB -0.370 29.455 29.762 0.105 0.000 1.371 54 H HN 0.134 nan 8.280 nan 0.000 0.491 55 F N -0.030 119.766 119.950 -0.258 0.000 2.115 55 F HA -0.180 4.345 4.527 -0.003 0.000 0.300 55 F C 2.524 178.224 175.800 -0.167 0.000 1.092 55 F CA 1.249 59.004 58.000 -0.408 0.000 1.245 55 F CB -1.195 37.596 39.000 -0.349 0.000 0.995 55 F HN 0.301 nan 8.300 nan 0.000 0.481 56 L N 0.274 121.561 121.223 0.107 0.000 2.095 56 L HA -0.110 4.228 4.340 -0.003 0.000 0.204 56 L C 1.910 178.787 176.870 0.011 0.000 1.080 56 L CA 1.716 56.604 54.840 0.080 0.000 0.759 56 L CB -1.034 41.066 42.059 0.068 0.000 0.914 56 L HN 0.077 nan 8.230 nan 0.000 0.439 57 N N -0.720 117.956 118.700 -0.041 0.000 2.104 57 N HA -0.261 4.477 4.740 -0.003 0.000 0.190 57 N C 1.694 177.127 175.510 -0.128 0.000 1.024 57 N CA 1.385 54.392 53.050 -0.071 0.000 0.853 57 N CB -0.104 38.350 38.487 -0.054 0.000 1.008 57 N HN 0.503 nan 8.380 nan 0.000 0.424 58 E N 1.198 121.263 120.200 -0.226 0.000 2.152 58 E HA -0.167 4.182 4.350 -0.003 0.000 0.192 58 E C 1.660 178.159 176.600 -0.168 0.000 0.983 58 E CA 0.797 57.044 56.400 -0.255 0.000 0.818 58 E CB 0.192 29.706 29.700 -0.310 0.000 0.758 58 E HN 0.403 nan 8.360 nan 0.000 0.467 59 Q N -0.301 119.490 119.800 -0.014 0.000 2.297 59 Q HA -0.071 4.268 4.340 -0.003 0.000 0.204 59 Q C 2.123 178.196 176.000 0.123 0.000 0.962 59 Q CA 0.875 56.790 55.803 0.186 0.000 0.879 59 Q CB 0.391 29.308 28.738 0.299 0.000 0.947 59 Q HN 0.185 nan 8.270 nan 0.000 0.462 60 V N 0.543 120.460 119.914 0.005 0.000 2.488 60 V HA -0.190 3.929 4.120 -0.003 0.000 0.246 60 V C 2.018 178.057 176.094 -0.091 0.000 1.046 60 V CA 0.972 63.248 62.300 -0.041 0.000 1.053 60 V CB -0.290 31.509 31.823 -0.039 0.000 0.679 60 V HN 0.373 nan 8.190 nan 0.000 0.458 61 L N -0.627 120.513 121.223 -0.139 0.000 2.046 61 L HA -0.142 4.197 4.340 -0.003 0.000 0.208 61 L C 2.328 179.070 176.870 -0.214 0.000 1.077 61 L CA 2.165 56.877 54.840 -0.212 0.000 0.747 61 L CB -0.876 40.982 42.059 -0.335 0.000 0.896 61 L HN 0.327 nan 8.230 nan 0.000 0.432 62 M N -1.284 118.205 119.600 -0.186 0.000 2.132 62 M HA -0.241 4.237 4.480 -0.003 0.000 0.263 62 M C 2.133 178.411 176.300 -0.037 0.000 1.065 62 M CA 1.579 56.832 55.300 -0.077 0.000 1.122 62 M CB -0.286 32.396 32.600 0.137 0.000 1.365 62 M HN 0.296 nan 8.290 nan 0.000 0.411 63 Q N -0.122 119.591 119.800 -0.145 0.000 2.224 63 Q HA -0.075 4.264 4.340 -0.003 0.000 0.203 63 Q C 2.114 178.033 176.000 -0.135 0.000 0.970 63 Q CA 1.288 56.944 55.803 -0.244 0.000 0.865 63 Q CB -0.251 28.294 28.738 -0.321 0.000 0.922 63 Q HN 0.567 nan 8.270 nan 0.000 0.445 64 A N 0.146 122.903 122.820 -0.105 0.000 2.070 64 A HA -0.088 4.231 4.320 -0.003 0.000 0.220 64 A C 1.815 179.366 177.584 -0.055 0.000 1.159 64 A CA 1.335 53.325 52.037 -0.079 0.000 0.656 64 A CB 0.103 19.054 19.000 -0.082 0.000 0.800 64 A HN 0.164 nan 8.150 nan 0.000 0.453 65 S N -1.361 114.314 115.700 -0.042 0.000 2.819 65 S HA 0.217 4.685 4.470 -0.003 0.000 0.249 65 S C -0.078 174.531 174.600 0.015 0.000 1.030 65 S CA -0.190 58.008 58.200 -0.004 0.000 1.052 65 S CB 0.203 63.413 63.200 0.016 0.000 1.017 65 S HN 0.591 nan 8.310 nan 0.000 0.576 66 Q N 0.548 120.340 119.800 -0.015 0.000 2.453 66 Q HA -0.244 4.094 4.340 -0.003 0.000 0.294 66 Q C -0.407 175.618 176.000 0.042 0.000 1.295 66 Q CA 0.300 56.087 55.803 -0.026 0.000 0.853 66 Q CB -1.883 26.828 28.738 -0.045 0.000 1.193 66 Q HN 0.786 nan 8.270 nan 0.000 0.461 67 Y N 0.750 121.036 120.300 -0.024 0.000 3.032 67 Y HA -0.293 4.255 4.550 -0.002 0.000 0.344 67 Y C 1.631 177.519 175.900 -0.020 0.000 1.273 67 Y CA 1.503 59.623 58.100 0.035 0.000 1.588 67 Y CB 0.502 39.045 38.460 0.139 0.000 1.209 67 Y HN 0.369 nan 8.280 nan 0.000 0.597 68 Q N 4.239 123.684 119.800 -0.592 0.000 2.124 68 Q HA -0.174 4.165 4.340 -0.003 0.000 0.202 68 Q C 0.260 175.645 176.000 -1.026 0.000 0.977 68 Q CA 1.500 56.796 55.803 -0.845 0.000 0.850 68 Q CB -0.096 27.974 28.738 -1.113 0.000 0.901 68 Q HN 0.792 nan 8.270 nan 0.000 0.429 69 F N -0.510 118.890 119.950 -0.916 0.000 2.916 69 F HA 0.145 4.670 4.527 -0.003 0.000 0.294 69 F C 0.812 176.607 175.800 -0.008 0.000 1.189 69 F CA -0.653 57.084 58.000 -0.437 0.000 1.369 69 F CB -0.049 38.752 39.000 -0.332 0.000 0.961 69 F HN 0.116 nan 8.300 nan 0.000 0.508 70 Y N 1.064 121.419 120.300 0.091 0.000 2.200 70 Y HA -0.223 4.325 4.550 -0.003 0.000 0.290 70 Y C 1.874 177.884 175.900 0.183 0.000 1.137 70 Y CA 1.762 60.024 58.100 0.270 0.000 1.163 70 Y CB -0.065 38.494 38.460 0.165 0.000 0.988 70 Y HN 0.039 nan 8.280 nan 0.000 0.518 71 D N 0.002 120.506 120.400 0.175 0.000 2.104 71 D HA -0.209 4.430 4.640 -0.003 0.000 0.194 71 D C 2.017 178.336 176.300 0.032 0.000 0.994 71 D CA 1.907 55.960 54.000 0.089 0.000 0.830 71 D CB -0.317 40.564 40.800 0.135 0.000 0.959 71 D HN 0.735 nan 8.370 nan 0.000 0.452 72 E N -0.524 119.735 120.200 0.098 0.000 2.077 72 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 72 E C 1.973 178.618 176.600 0.075 0.000 0.989 72 E CA 1.399 57.855 56.400 0.094 0.000 0.800 72 E CB -0.724 29.046 29.700 0.118 0.000 0.746 72 E HN 0.497 nan 8.360 nan 0.000 0.452 73 H N 0.510 119.561 119.070 -0.033 0.000 2.387 73 H HA -0.011 4.544 4.556 -0.002 0.000 0.299 73 H C 2.058 177.122 175.328 -0.440 0.000 1.090 73 H CA 1.571 57.528 56.048 -0.150 0.000 1.332 73 H CB 0.207 29.929 29.762 -0.066 0.000 1.386 73 H HN 0.113 nan 8.280 nan 0.000 0.516 74 K N 0.461 120.685 120.400 -0.292 0.000 2.097 74 K HA -0.146 4.172 4.320 -0.003 0.000 0.205 74 K C 2.523 179.094 176.600 -0.048 0.000 1.050 74 K CA 1.441 57.548 56.287 -0.301 0.000 0.938 74 K CB -0.022 32.240 32.500 -0.396 0.000 0.718 74 K HN 0.267 nan 8.250 nan 0.000 0.442 75 K N 1.269 121.671 120.400 0.003 0.000 2.148 75 K HA -0.109 4.209 4.320 -0.003 0.000 0.204 75 K C 1.784 178.479 176.600 0.157 0.000 1.050 75 K CA 1.462 57.798 56.287 0.082 0.000 0.942 75 K CB -0.425 32.123 32.500 0.081 0.000 0.724 75 K HN 0.218 nan 8.250 nan 0.000 0.446 76 E N 0.253 120.552 120.200 0.166 0.000 2.028 76 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 76 E C 1.948 178.783 176.600 0.391 0.000 0.988 76 E CA 1.339 57.943 56.400 0.341 0.000 0.799 76 E CB -0.550 29.327 29.700 0.295 0.000 0.755 76 E HN 0.838 nan 8.360 nan 0.000 0.447 77 H N 0.729 119.820 119.070 0.035 0.000 2.357 77 H HA -0.134 4.420 4.556 -0.002 0.000 0.296 77 H C 2.095 177.528 175.328 0.174 0.000 1.108 77 H CA 1.269 57.179 56.048 -0.229 0.000 1.273 77 H CB 0.150 29.649 29.762 -0.439 0.000 1.367 77 H HN 0.276 nan 8.280 nan 0.000 0.498 78 E N -0.458 119.911 120.200 0.282 0.000 2.150 78 E HA -0.150 4.199 4.350 -0.003 0.000 0.193 78 E C 2.592 179.329 176.600 0.228 0.000 0.985 78 E CA 1.106 57.646 56.400 0.235 0.000 0.814 78 E CB -0.124 29.668 29.700 0.155 0.000 0.752 78 E HN 0.631 nan 8.360 nan 0.000 0.466 79 T N 0.765 115.460 114.554 0.235 0.000 2.746 79 T HA -0.193 4.156 4.350 -0.003 0.000 0.267 79 T C 1.647 176.425 174.700 0.131 0.000 1.039 79 T CA 1.164 63.393 62.100 0.216 0.000 1.142 79 T CB -0.425 nan 68.868 nan 0.000 0.866 79 T HN -0.005 nan 8.240 nan 0.000 0.444 80 F N 1.405 121.206 119.950 -0.249 0.000 2.084 80 F HA 0.026 4.552 4.527 -0.003 0.000 0.296 80 F C 2.206 177.972 175.800 -0.057 0.000 1.111 80 F CA 0.401 58.172 58.000 -0.382 0.000 1.224 80 F CB -0.308 38.354 39.000 -0.564 0.000 0.991 80 F HN 0.079 nan 8.300 nan 0.000 0.471 81 I N 0.121 120.757 120.570 0.109 0.000 2.194 81 I HA -0.346 3.822 4.170 -0.003 0.000 0.246 81 I C 2.454 178.550 176.117 -0.035 0.000 1.093 81 I CA 1.978 63.273 61.300 -0.008 0.000 1.355 81 I CB -1.593 36.490 38.000 0.138 0.000 1.046 81 I HN 0.282 nan 8.210 nan 0.000 0.413 82 H N 1.074 120.128 119.070 -0.028 0.000 2.389 82 H HA -0.035 4.520 4.556 -0.003 0.000 0.299 82 H C 2.135 177.427 175.328 -0.061 0.000 1.081 82 H CA 1.841 57.873 56.048 -0.027 0.000 1.345 82 H CB 0.137 29.907 29.762 0.013 0.000 1.393 82 H HN 0.269 nan 8.280 nan 0.000 0.520 83 A N 0.070 122.817 122.820 -0.122 0.000 1.930 83 A HA -0.062 4.257 4.320 -0.003 0.000 0.217 83 A C 2.134 179.651 177.584 -0.111 0.000 1.175 83 A CA 1.284 53.226 52.037 -0.159 0.000 0.627 83 A CB -0.541 18.427 19.000 -0.054 0.000 0.815 83 A HN 0.383 nan 8.150 nan 0.000 0.443 84 L N 0.104 121.147 121.223 -0.300 0.000 2.141 84 L HA -0.090 4.249 4.340 -0.003 0.000 0.209 84 L C 1.358 178.079 176.870 -0.247 0.000 1.094 84 L CA 1.694 56.289 54.840 -0.408 0.000 0.763 84 L CB -0.700 41.010 42.059 -0.582 0.000 0.908 84 L HN 0.306 nan 8.230 nan 0.000 0.437 85 D N -0.708 119.562 120.400 -0.217 0.000 2.347 85 D HA 0.016 4.654 4.640 -0.003 0.000 0.213 85 D C 0.409 176.600 176.300 -0.181 0.000 0.985 85 D CA 0.550 54.448 54.000 -0.171 0.000 0.879 85 D CB 0.086 40.812 40.800 -0.124 0.000 0.919 85 D HN 0.413 nan 8.370 nan 0.000 0.526 86 N N 0.361 118.922 118.700 -0.232 0.000 2.703 86 N HA 0.002 4.741 4.740 -0.003 0.000 0.283 86 N C -0.780 174.680 175.510 -0.083 0.000 1.851 86 N CA -0.288 52.638 53.050 -0.206 0.000 0.826 86 N CB 1.034 39.291 38.487 -0.384 0.000 1.239 86 N HN 0.167 nan 8.380 nan 0.000 0.495 87 W N 1.592 122.746 121.300 -0.242 0.000 2.253 87 W HA 0.061 4.720 4.660 -0.001 0.000 0.322 87 W C 0.574 176.985 176.519 -0.180 0.000 1.342 87 W CA 0.171 57.386 57.345 -0.216 0.000 1.218 87 W CB 0.672 30.026 29.460 -0.176 0.000 1.205 87 W HN 0.283 nan 8.180 nan 0.000 0.551 88 K N 3.631 123.597 120.400 -0.723 0.000 2.438 88 K HA 0.316 4.634 4.320 -0.003 0.000 0.205 88 K C 0.962 177.043 176.600 -0.865 0.000 1.033 88 K CA 0.474 56.377 56.287 -0.639 0.000 1.089 88 K CB 0.159 32.361 32.500 -0.498 0.000 0.857 88 K HN 1.063 nan 8.250 nan 0.000 0.522 89 G N 0.693 108.513 108.800 -1.632 0.000 2.179 89 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.260 89 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.260 89 G C 0.127 174.546 174.900 -0.801 0.000 0.977 89 G CA 0.160 44.633 45.100 -1.045 0.000 0.641 89 G HN 0.532 nan 8.290 nan 0.000 0.533 90 D N 1.109 120.875 120.400 -1.055 0.000 2.541 90 D HA 0.490 5.128 4.640 -0.003 0.000 0.231 90 D C 1.908 178.183 176.300 -0.042 0.000 1.163 90 D CA 0.851 54.580 54.000 -0.452 0.000 1.077 90 D CB 0.168 40.733 40.800 -0.391 0.000 1.110 90 D HN 0.744 nan 8.370 nan 0.000 0.499 91 V N 3.205 123.196 119.914 0.129 0.000 2.970 91 V HA -0.200 3.919 4.120 -0.003 0.000 0.260 91 V C 2.254 178.475 176.094 0.211 0.000 1.100 91 V CA 1.459 63.952 62.300 0.322 0.000 1.122 91 V CB -0.332 31.623 31.823 0.219 0.000 0.721 91 V HN 0.242 nan 8.190 nan 0.000 0.483 92 K N -1.274 119.228 120.400 0.170 0.000 2.044 92 K HA -0.111 4.207 4.320 -0.003 0.000 0.204 92 K C 1.900 178.640 176.600 0.234 0.000 1.049 92 K CA 1.490 57.865 56.287 0.146 0.000 0.945 92 K CB -0.258 32.311 32.500 0.115 0.000 0.724 92 K HN 0.828 nan 8.250 nan 0.000 0.440 93 W N 1.676 123.041 121.300 0.108 0.000 2.374 93 W HA -0.211 4.447 4.660 -0.003 0.000 0.288 93 W C 1.894 178.597 176.519 0.307 0.000 1.218 93 W CA 1.797 59.251 57.345 0.181 0.000 1.245 93 W CB -0.059 29.482 29.460 0.135 0.000 1.126 93 W HN 0.053 nan 8.180 nan 0.000 0.545 94 A N 0.498 123.666 122.820 0.580 0.000 1.929 94 A HA -0.137 4.182 4.320 -0.003 0.000 0.216 94 A C 1.910 179.614 177.584 0.199 0.000 1.176 94 A CA 1.745 54.071 52.037 0.482 0.000 0.628 94 A CB -0.598 18.841 19.000 0.732 0.000 0.816 94 A HN 0.375 nan 8.150 nan 0.000 0.444 95 K N 0.331 120.753 120.400 0.036 0.000 2.057 95 K HA -0.119 4.199 4.320 -0.003 0.000 0.206 95 K C 2.481 179.157 176.600 0.127 0.000 1.050 95 K CA 1.647 57.824 56.287 -0.183 0.000 0.935 95 K CB -0.155 32.090 32.500 -0.425 0.000 0.715 95 K HN 0.660 nan 8.250 nan 0.000 0.439 96 S N -0.026 115.723 115.700 0.081 0.000 2.362 96 S HA -0.173 4.296 4.470 -0.003 0.000 0.221 96 S C 1.870 176.446 174.600 -0.041 0.000 1.032 96 S CA 0.407 58.644 58.200 0.062 0.000 0.973 96 S CB -0.783 62.444 63.200 0.044 0.000 0.849 96 S HN 0.519 nan 8.310 nan 0.000 0.465 97 W N 1.184 122.301 121.300 -0.305 0.000 2.321 97 W HA -0.224 4.434 4.660 -0.003 0.000 0.306 97 W C 2.241 178.611 176.519 -0.250 0.000 1.217 97 W CA 1.759 58.865 57.345 -0.399 0.000 1.257 97 W CB -0.544 28.423 29.460 -0.822 0.000 1.145 97 W HN 0.411 nan 8.180 nan 0.000 0.509 98 Y N -0.351 119.898 120.300 -0.085 0.000 2.286 98 Y HA -0.113 4.435 4.550 -0.003 0.000 0.293 98 Y C 2.244 178.000 175.900 -0.238 0.000 1.124 98 Y CA 1.833 59.820 58.100 -0.187 0.000 1.178 98 Y CB -0.872 37.423 38.460 -0.275 0.000 1.010 98 Y HN -0.181 nan 8.280 nan 0.000 0.536 99 V N 0.840 120.626 119.914 -0.214 0.000 2.358 99 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 99 V C 1.984 177.890 176.094 -0.314 0.000 1.047 99 V CA 2.144 64.358 62.300 -0.143 0.000 1.035 99 V CB -0.548 31.400 31.823 0.208 0.000 0.658 99 V HN 0.466 nan 8.190 nan 0.000 0.452 100 N N -0.901 117.602 118.700 -0.328 0.000 2.459 100 N HA -0.149 4.589 4.740 -0.003 0.000 0.181 100 N C 1.737 176.870 175.510 -0.627 0.000 1.046 100 N CA 0.969 53.760 53.050 -0.432 0.000 0.904 100 N CB -0.042 38.285 38.487 -0.267 0.000 0.964 100 N HN 0.635 nan 8.380 nan 0.000 0.444 101 H N 1.471 120.075 119.070 -0.776 0.000 2.343 101 H HA 0.110 4.665 4.556 -0.003 0.000 0.303 101 H C 2.079 177.052 175.328 -0.592 0.000 1.068 101 H CA 1.031 56.609 56.048 -0.782 0.000 1.359 101 H CB -0.172 29.119 29.762 -0.784 0.000 1.402 101 H HN 0.125 nan 8.280 nan 0.000 0.515 102 I N -0.060 120.040 120.570 -0.783 0.000 2.286 102 I HA -0.180 3.989 4.170 -0.003 0.000 0.245 102 I C 1.756 177.247 176.117 -1.043 0.000 1.104 102 I CA 1.329 62.189 61.300 -0.734 0.000 1.397 102 I CB -0.152 37.449 38.000 -0.664 0.000 1.072 102 I HN 0.182 nan 8.210 nan 0.000 0.417 103 K N -0.106 119.533 120.400 -1.269 0.000 2.211 103 K HA -0.137 4.181 4.320 -0.003 0.000 0.203 103 K C 1.926 177.733 176.600 -1.321 0.000 1.050 103 K CA 1.936 57.061 56.287 -1.936 0.000 0.945 103 K CB -0.031 31.055 32.500 -2.356 0.000 0.732 103 K HN 0.587 nan 8.250 nan 0.000 0.451 104 T N -1.911 112.139 114.554 -0.841 0.000 3.071 104 T HA 0.113 4.462 4.350 -0.003 0.000 0.239 104 T C 1.777 176.254 174.700 -0.371 0.000 0.997 104 T CA -0.132 61.713 62.100 -0.425 0.000 1.134 104 T CB 0.124 68.841 68.868 -0.252 0.000 0.928 104 T HN -0.138 nan 8.240 nan 0.000 0.453 105 I N 2.133 122.373 120.570 -0.550 0.000 2.429 105 I HA 0.106 4.274 4.170 -0.003 0.000 0.247 105 I C 1.923 177.713 176.117 -0.546 0.000 1.099 105 I CA 1.011 61.964 61.300 -0.578 0.000 1.422 105 I CB -1.027 36.490 38.000 -0.804 0.000 1.112 105 I HN 0.198 nan 8.210 nan 0.000 0.430 106 D N 1.037 121.067 120.400 -0.617 0.000 2.144 106 D HA -0.149 4.490 4.640 -0.003 0.000 0.199 106 D C 2.230 178.091 176.300 -0.732 0.000 0.984 106 D CA 1.151 54.854 54.000 -0.496 0.000 0.834 106 D CB -0.425 40.289 40.800 -0.143 0.000 0.955 106 D HN 0.280 nan 8.370 nan 0.000 0.465 107 F N 0.926 120.542 119.950 -0.558 0.000 2.333 107 F HA -0.188 4.337 4.527 -0.003 0.000 0.300 107 F C 2.674 178.337 175.800 -0.228 0.000 1.083 107 F CA 0.856 58.637 58.000 -0.365 0.000 1.395 107 F CB 0.056 38.889 39.000 -0.278 0.000 1.056 107 F HN 0.043 nan 8.300 nan 0.000 0.529 108 K N 0.465 120.854 120.400 -0.019 0.000 2.288 108 K HA -0.182 4.136 4.320 -0.003 0.000 0.201 108 K C 1.224 178.025 176.600 0.335 0.000 1.048 108 K CA 1.429 57.799 56.287 0.138 0.000 0.956 108 K CB -1.681 30.900 32.500 0.135 0.000 0.746 108 K HN 0.656 nan 8.250 nan 0.000 0.461 109 Y N 0.565 121.017 120.300 0.253 0.000 2.471 109 Y HA 0.376 4.925 4.550 -0.002 0.000 0.286 109 Y C 0.093 176.142 175.900 0.249 0.000 1.188 109 Y CA -1.139 57.004 58.100 0.071 0.000 1.286 109 Y CB -0.886 37.293 38.460 -0.469 0.000 1.072 109 Y HN 0.024 nan 8.280 nan 0.000 0.517 110 K N 1.478 122.082 120.400 0.341 0.000 2.447 110 K HA 0.264 4.583 4.320 -0.003 0.000 0.281 110 K C 1.170 177.941 176.600 0.285 0.000 1.031 110 K CA 0.729 57.196 56.287 0.300 0.000 1.019 110 K CB 0.104 32.620 32.500 0.027 0.000 0.918 110 K HN 0.608 nan 8.250 nan 0.000 0.476 111 G N 2.788 111.771 108.800 0.305 0.000 2.179 111 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.257 111 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.257 111 G C 0.500 175.561 174.900 0.270 0.000 1.010 111 G CA 0.640 45.881 45.100 0.235 0.000 0.736 111 G HN 0.703 nan 8.290 nan 0.000 0.513 112 K N -0.950 119.662 120.400 0.354 0.000 2.491 112 K HA 0.359 4.678 4.320 -0.003 0.000 0.211 112 K C 1.249 177.974 176.600 0.208 0.000 1.210 112 K CA 0.555 57.025 56.287 0.305 0.000 1.003 112 K CB 0.723 33.486 32.500 0.439 0.000 1.009 112 K HN 0.685 nan 8.250 nan 0.000 0.577 113 I N 0.000 120.639 120.570 0.114 0.000 2.984 113 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 113 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 113 I CB 0.000 37.732 38.000 -0.447 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494