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 1i4y_1_G DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYVW DPSFRTFYSI IDDEHKTLFN GIFHLAIDDN ADNLGELRRC DATA SEQUENCE TGKHFLNEQV LMQASQYQFY DEHKKEHETF IHALDNWKGD VKWAKSWLVN 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.729 174.900 -0.285 0.000 0.946 1 G CA 0.000 44.907 45.100 -0.322 0.000 0.502 2 F N 3.511 123.429 119.950 -0.054 0.000 2.506 2 F HA 0.439 4.966 4.527 -0.000 0.000 0.351 2 F C -1.207 174.590 175.800 -0.006 0.000 1.136 2 F CA -2.098 55.868 58.000 -0.056 0.000 1.298 2 F CB 0.079 39.023 39.000 -0.092 0.000 1.145 2 F HN -0.100 nan 8.300 nan 0.000 0.593 3 P HA 0.134 nan 4.420 nan 0.000 0.271 3 P C -0.574 176.845 177.300 0.199 0.000 1.216 3 P CA -0.123 63.063 63.100 0.143 0.000 0.771 3 P CB 0.819 32.575 31.700 0.093 0.000 0.864 4 I N 4.630 125.317 120.570 0.196 0.000 2.337 4 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 4 I C -1.866 174.407 176.117 0.260 0.000 1.046 4 I CA -2.584 58.880 61.300 0.274 0.000 1.324 4 I CB -0.262 37.885 38.000 0.245 0.000 1.409 4 I HN 0.159 nan 8.210 nan 0.000 0.494 5 P HA 0.059 nan 4.420 nan 0.000 0.264 5 P C -0.572 176.866 177.300 0.230 0.000 1.183 5 P CA 0.356 63.546 63.100 0.150 0.000 0.763 5 P CB 0.509 32.182 31.700 -0.045 0.000 0.807 6 D N 2.352 122.846 120.400 0.156 0.000 2.478 6 D HA 0.211 4.850 4.640 -0.000 0.000 0.240 6 D C -2.232 174.143 176.300 0.126 0.000 1.364 6 D CA -1.676 52.428 54.000 0.173 0.000 0.987 6 D CB 0.619 41.504 40.800 0.141 0.000 1.328 6 D HN 0.192 nan 8.370 nan 0.000 0.584 7 P HA 0.059 nan 4.420 nan 0.000 0.267 7 P C -0.517 176.950 177.300 0.279 0.000 1.200 7 P CA -0.241 63.019 63.100 0.265 0.000 0.772 7 P CB 0.410 32.255 31.700 0.242 0.000 0.855 8 Y N 2.491 122.980 120.300 0.316 0.000 2.644 8 Y HA 0.268 4.818 4.550 -0.000 0.000 0.354 8 Y C -0.365 175.690 175.900 0.259 0.000 1.166 8 Y CA 0.237 58.517 58.100 0.300 0.000 1.591 8 Y CB -0.114 38.538 38.460 0.320 0.000 1.346 8 Y HN 0.069 nan 8.280 nan 0.000 0.497 9 V N 5.308 125.113 119.914 -0.180 0.000 3.049 9 V HA 0.135 4.254 4.120 -0.000 0.000 0.309 9 V C -0.793 174.857 176.094 -0.740 0.000 1.148 9 V CA -1.641 60.488 62.300 -0.285 0.000 0.990 9 V CB 1.579 33.277 31.823 -0.209 0.000 1.039 9 V HN 0.700 nan 8.190 nan 0.000 0.430 10 W N 3.525 124.211 121.300 -1.023 0.000 2.170 10 W HA 0.442 5.102 4.660 0.001 0.000 0.342 10 W C -0.068 176.079 176.519 -0.620 0.000 1.294 10 W CA 0.778 57.341 57.345 -1.304 0.000 1.246 10 W CB 0.579 29.637 29.460 -0.671 0.000 1.156 10 W HN 0.865 nan 8.180 nan 0.000 0.572 11 D N 3.352 123.119 120.400 -1.055 0.000 2.596 11 D HA 0.383 5.023 4.640 -0.000 0.000 0.234 11 D C -2.377 173.086 176.300 -1.396 0.000 1.181 11 D CA -1.831 51.699 54.000 -0.784 0.000 0.856 11 D CB 1.856 42.430 40.800 -0.377 0.000 1.498 11 D HN 0.052 nan 8.370 nan 0.000 0.446 12 P HA -0.225 nan 4.420 nan 0.000 0.218 12 P C 1.224 178.229 177.300 -0.491 0.000 1.146 12 P CA 1.867 64.607 63.100 -0.601 0.000 0.820 12 P CB 0.016 31.589 31.700 -0.212 0.000 0.778 13 S N -2.312 113.099 115.700 -0.482 0.000 2.507 13 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 13 S C 1.390 175.677 174.600 -0.521 0.000 0.988 13 S CA 0.766 58.696 58.200 -0.450 0.000 0.944 13 S CB -1.451 61.446 63.200 -0.505 0.000 0.762 13 S HN 0.079 nan 8.310 nan 0.000 0.526 14 F N 1.652 121.310 119.950 -0.487 0.000 2.765 14 F HA 0.393 4.920 4.527 -0.000 0.000 0.302 14 F C 1.320 177.215 175.800 0.158 0.000 1.111 14 F CA -0.643 57.203 58.000 -0.256 0.000 1.359 14 F CB -0.022 38.633 39.000 -0.575 0.000 1.097 14 F HN 0.062 nan 8.300 nan 0.000 0.577 15 R N 1.084 121.625 120.500 0.068 0.000 2.502 15 R HA -0.013 4.326 4.340 -0.000 0.000 0.292 15 R C 1.207 177.349 176.300 -0.263 0.000 0.998 15 R CA 0.936 57.019 56.100 -0.029 0.000 1.056 15 R CB 0.526 30.578 30.300 -0.414 0.000 0.939 15 R HN 0.260 nan 8.270 nan 0.000 0.411 16 T N 1.279 115.817 114.554 -0.027 0.000 3.014 16 T HA 0.127 4.476 4.350 -0.000 0.000 0.250 16 T C 0.565 175.281 174.700 0.026 0.000 1.060 16 T CA 0.040 62.201 62.100 0.102 0.000 1.040 16 T CB 0.058 69.286 68.868 0.600 0.000 0.971 16 T HN 0.714 nan 8.240 nan 0.000 0.497 17 F N -0.929 119.033 119.950 0.020 0.000 2.582 17 F HA -0.121 4.405 4.527 -0.001 0.000 0.350 17 F C -0.587 175.023 175.800 -0.317 0.000 0.615 17 F CA -0.365 57.532 58.000 -0.171 0.000 1.488 17 F CB -2.554 36.279 39.000 -0.277 0.000 1.958 17 F HN 0.304 nan 8.300 nan 0.000 0.294 18 Y N 0.024 120.427 120.300 0.171 0.000 2.369 18 Y HA 0.512 5.061 4.550 -0.001 0.000 0.337 18 Y C 1.406 177.337 175.900 0.052 0.000 0.961 18 Y CA -0.149 58.018 58.100 0.111 0.000 1.186 18 Y CB 1.511 40.033 38.460 0.103 0.000 1.139 18 Y HN -0.057 nan 8.280 nan 0.000 0.494 19 S N 3.191 118.971 115.700 0.134 0.000 2.359 19 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 19 S C 2.103 176.712 174.600 0.015 0.000 1.038 19 S CA 1.784 60.014 58.200 0.049 0.000 1.051 19 S CB -0.247 62.972 63.200 0.032 0.000 0.944 19 S HN 0.859 nan 8.310 nan 0.000 0.433 20 I N 1.664 122.260 120.570 0.043 0.000 2.118 20 I HA -0.206 3.963 4.170 -0.000 0.000 0.241 20 I C 1.824 177.936 176.117 -0.008 0.000 1.070 20 I CA 1.693 63.002 61.300 0.015 0.000 1.327 20 I CB -0.296 37.724 38.000 0.033 0.000 1.034 20 I HN 0.207 nan 8.210 nan 0.000 0.405 21 I N 1.360 121.946 120.570 0.027 0.000 2.127 21 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 21 I C 2.311 178.248 176.117 -0.299 0.000 1.075 21 I CA 1.671 62.941 61.300 -0.050 0.000 1.334 21 I CB -1.814 36.234 38.000 0.080 0.000 1.040 21 I HN 0.305 nan 8.210 nan 0.000 0.405 22 D N 0.991 121.315 120.400 -0.126 0.000 2.123 22 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 22 D C 1.779 177.843 176.300 -0.394 0.000 0.992 22 D CA 1.273 55.190 54.000 -0.138 0.000 0.833 22 D CB -0.265 40.517 40.800 -0.030 0.000 0.954 22 D HN 0.320 nan 8.370 nan 0.000 0.455 23 D N 0.630 120.845 120.400 -0.308 0.000 2.144 23 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 23 D C 1.932 178.094 176.300 -0.231 0.000 0.978 23 D CA 0.683 54.499 54.000 -0.307 0.000 0.833 23 D CB -0.219 40.469 40.800 -0.187 0.000 0.961 23 D HN 0.388 nan 8.370 nan 0.000 0.470 24 E N -0.370 119.723 120.200 -0.179 0.000 2.106 24 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 24 E C 1.890 178.388 176.600 -0.170 0.000 0.984 24 E CA 0.602 56.919 56.400 -0.138 0.000 0.806 24 E CB -0.135 29.548 29.700 -0.029 0.000 0.750 24 E HN 0.562 nan 8.360 nan 0.000 0.458 25 H N 0.466 119.379 119.070 -0.261 0.000 2.421 25 H HA -0.042 4.514 4.556 0.000 0.000 0.298 25 H C 1.895 177.258 175.328 0.058 0.000 1.087 25 H CA 0.768 56.757 56.048 -0.098 0.000 1.330 25 H CB 0.216 30.085 29.762 0.179 0.000 1.388 25 H HN -0.005 nan 8.280 nan 0.000 0.526 26 K N 0.023 120.369 120.400 -0.090 0.000 2.147 26 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 26 K C 2.400 179.028 176.600 0.046 0.000 1.049 26 K CA 1.666 57.895 56.287 -0.098 0.000 0.936 26 K CB -0.019 32.253 32.500 -0.380 0.000 0.722 26 K HN 0.390 nan 8.250 nan 0.000 0.446 27 T N -0.439 114.118 114.554 0.005 0.000 2.904 27 T HA -0.018 4.331 4.350 -0.000 0.000 0.267 27 T C 1.873 176.612 174.700 0.066 0.000 1.059 27 T CA 0.631 62.748 62.100 0.028 0.000 1.137 27 T CB -0.226 68.640 68.868 -0.002 0.000 0.879 27 T HN 0.053 nan 8.240 nan 0.000 0.467 28 L N -1.120 120.139 121.223 0.059 0.000 2.109 28 L HA 0.134 4.473 4.340 -0.000 0.000 0.207 28 L C 2.551 179.450 176.870 0.049 0.000 1.086 28 L CA 1.206 56.057 54.840 0.019 0.000 0.760 28 L CB -0.715 41.306 42.059 -0.063 0.000 0.910 28 L HN 0.177 nan 8.230 nan 0.000 0.437 29 F N 0.798 120.782 119.950 0.057 0.000 2.134 29 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 29 F C 2.483 178.396 175.800 0.188 0.000 1.097 29 F CA 1.796 59.839 58.000 0.072 0.000 1.264 29 F CB -0.484 38.400 39.000 -0.194 0.000 1.001 29 F HN 0.161 nan 8.300 nan 0.000 0.479 30 N N 0.163 119.022 118.700 0.265 0.000 2.120 30 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 30 N C 2.096 177.766 175.510 0.268 0.000 1.024 30 N CA 1.472 54.633 53.050 0.186 0.000 0.852 30 N CB -0.647 37.913 38.487 0.123 0.000 1.003 30 N HN 0.207 nan 8.380 nan 0.000 0.424 31 G N 0.490 109.418 108.800 0.214 0.000 2.421 31 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 31 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 31 G C 1.546 176.538 174.900 0.154 0.000 1.171 31 G CA 0.796 45.999 45.100 0.171 0.000 0.775 31 G HN 0.364 nan 8.290 nan 0.000 0.543 32 I N -0.313 120.355 120.570 0.163 0.000 2.394 32 I HA -0.053 4.116 4.170 -0.000 0.000 0.251 32 I C 2.388 178.575 176.117 0.117 0.000 1.136 32 I CA 0.589 61.946 61.300 0.095 0.000 1.425 32 I CB -0.242 37.783 38.000 0.041 0.000 1.079 32 I HN 0.186 nan 8.210 nan 0.000 0.425 33 F N 1.835 121.843 119.950 0.097 0.000 2.091 33 F HA -0.306 4.221 4.527 -0.000 0.000 0.299 33 F C 2.467 178.209 175.800 -0.097 0.000 1.103 33 F CA 2.105 60.110 58.000 0.008 0.000 1.228 33 F CB -0.478 38.480 39.000 -0.070 0.000 0.984 33 F HN 0.096 nan 8.300 nan 0.000 0.477 34 H N -0.471 118.716 119.070 0.196 0.000 2.428 34 H HA -0.038 4.517 4.556 -0.000 0.000 0.296 34 H C 2.358 177.671 175.328 -0.025 0.000 1.062 34 H CA 1.256 57.336 56.048 0.053 0.000 1.350 34 H CB -0.171 29.677 29.762 0.143 0.000 1.403 34 H HN 0.296 nan 8.280 nan 0.000 0.533 35 L N 0.132 121.404 121.223 0.083 0.000 2.083 35 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 35 L C 2.483 179.379 176.870 0.042 0.000 1.083 35 L CA 0.893 55.755 54.840 0.038 0.000 0.752 35 L CB -0.338 41.707 42.059 -0.024 0.000 0.899 35 L HN 0.381 nan 8.230 nan 0.000 0.433 36 A N -0.253 122.552 122.820 -0.025 0.000 2.015 36 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 36 A C 2.057 179.593 177.584 -0.079 0.000 1.163 36 A CA 1.176 53.180 52.037 -0.054 0.000 0.646 36 A CB -0.367 18.554 19.000 -0.131 0.000 0.806 36 A HN 0.422 nan 8.150 nan 0.000 0.448 37 I N -1.268 119.231 120.570 -0.118 0.000 2.270 37 I HA 0.002 4.172 4.170 -0.000 0.000 0.239 37 I C 0.270 176.381 176.117 -0.011 0.000 1.080 37 I CA 0.758 62.006 61.300 -0.087 0.000 1.383 37 I CB 0.080 38.015 38.000 -0.109 0.000 1.097 37 I HN 0.148 nan 8.210 nan 0.000 0.420 38 D N 0.809 121.223 120.400 0.022 0.000 2.421 38 D HA 0.095 4.735 4.640 -0.000 0.000 0.254 38 D C -1.019 175.313 176.300 0.052 0.000 1.238 38 D CA -0.426 53.595 54.000 0.036 0.000 0.919 38 D CB 0.754 41.574 40.800 0.033 0.000 1.152 38 D HN -0.059 nan 8.370 nan 0.000 0.552 39 D N 3.391 123.836 120.400 0.074 0.000 2.600 39 D HA 0.069 4.708 4.640 -0.000 0.000 0.226 39 D C -0.219 176.143 176.300 0.105 0.000 1.119 39 D CA -0.024 54.054 54.000 0.130 0.000 1.051 39 D CB -0.334 40.583 40.800 0.195 0.000 1.106 39 D HN 0.532 nan 8.370 nan 0.000 0.491 40 N N -0.526 118.206 118.700 0.053 0.000 2.653 40 N HA 0.475 5.215 4.740 -0.000 0.000 0.294 40 N C 0.821 176.331 175.510 -0.001 0.000 1.305 40 N CA -0.904 52.165 53.050 0.032 0.000 0.827 40 N CB 1.142 39.639 38.487 0.017 0.000 1.415 40 N HN -0.049 nan 8.380 nan 0.000 0.546 41 A N 0.318 123.136 122.820 -0.005 0.000 1.902 41 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 41 A C 1.444 179.000 177.584 -0.046 0.000 1.181 41 A CA 1.856 53.877 52.037 -0.027 0.000 0.623 41 A CB -0.816 18.173 19.000 -0.018 0.000 0.818 41 A HN 0.774 nan 8.150 nan 0.000 0.443 42 D N -0.097 120.281 120.400 -0.036 0.000 2.144 42 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 42 D C 1.708 177.978 176.300 -0.051 0.000 0.978 42 D CA 1.124 55.099 54.000 -0.042 0.000 0.833 42 D CB -0.208 40.571 40.800 -0.035 0.000 0.961 42 D HN 0.371 nan 8.370 nan 0.000 0.470 43 N N 0.064 118.737 118.700 -0.045 0.000 2.216 43 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 43 N C 1.737 177.191 175.510 -0.094 0.000 1.017 43 N CA 0.217 53.245 53.050 -0.037 0.000 0.861 43 N CB -0.283 38.208 38.487 0.008 0.000 0.986 43 N HN 0.153 nan 8.380 nan 0.000 0.428 44 L N 1.010 122.143 121.223 -0.150 0.000 2.093 44 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 44 L C 1.985 178.727 176.870 -0.214 0.000 1.085 44 L CA 1.615 56.289 54.840 -0.277 0.000 0.755 44 L CB -1.041 40.819 42.059 -0.332 0.000 0.904 44 L HN 0.131 nan 8.230 nan 0.000 0.435 45 G N -1.360 107.357 108.800 -0.139 0.000 2.408 45 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.217 45 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.217 45 G C 1.465 176.309 174.900 -0.094 0.000 1.150 45 G CA 0.806 45.840 45.100 -0.110 0.000 0.776 45 G HN 0.438 nan 8.290 nan 0.000 0.542 46 E N 0.132 120.287 120.200 -0.076 0.000 2.031 46 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 46 E C 2.331 178.897 176.600 -0.057 0.000 0.994 46 E CA 0.825 57.195 56.400 -0.049 0.000 0.800 46 E CB -0.476 29.211 29.700 -0.022 0.000 0.752 46 E HN 0.264 nan 8.360 nan 0.000 0.447 47 L N 0.651 121.828 121.223 -0.077 0.000 2.012 47 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 47 L C 2.390 179.177 176.870 -0.139 0.000 1.073 47 L CA 2.005 56.790 54.840 -0.093 0.000 0.748 47 L CB -0.690 41.286 42.059 -0.139 0.000 0.891 47 L HN 0.052 nan 8.230 nan 0.000 0.431 48 R N 0.046 120.437 120.500 -0.182 0.000 2.096 48 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 48 R C 2.559 178.775 176.300 -0.140 0.000 1.139 48 R CA 2.209 58.194 56.100 -0.192 0.000 0.952 48 R CB -0.658 29.531 30.300 -0.184 0.000 0.854 48 R HN 0.504 nan 8.270 nan 0.000 0.436 49 R N -0.644 119.796 120.500 -0.100 0.000 2.080 49 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 49 R C 2.196 178.457 176.300 -0.064 0.000 1.137 49 R CA 2.070 58.129 56.100 -0.068 0.000 0.943 49 R CB -0.788 29.483 30.300 -0.048 0.000 0.846 49 R HN 0.377 nan 8.270 nan 0.000 0.431 50 C N 0.087 119.350 119.300 -0.061 0.000 2.413 50 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 50 C C 2.718 177.665 174.990 -0.072 0.000 1.248 50 C CA 1.428 60.421 59.018 -0.041 0.000 1.742 50 C CB -0.919 26.806 27.740 -0.024 0.000 2.017 50 C HN 0.629 nan 8.230 nan 0.000 0.481 51 T N 0.280 114.731 114.554 -0.170 0.000 2.737 51 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 51 T C 2.000 176.391 174.700 -0.515 0.000 1.038 51 T CA 1.746 63.593 62.100 -0.421 0.000 1.144 51 T CB -0.645 67.974 68.868 -0.415 0.000 0.866 51 T HN 0.682 nan 8.240 nan 0.000 0.434 52 G N 1.578 110.225 108.800 -0.254 0.000 2.421 52 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 52 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 52 G C 1.489 176.373 174.900 -0.026 0.000 1.171 52 G CA 1.190 46.225 45.100 -0.108 0.000 0.775 52 G HN 0.510 nan 8.290 nan 0.000 0.543 53 K N -0.146 120.242 120.400 -0.020 0.000 2.025 53 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 53 K C 2.262 178.904 176.600 0.069 0.000 1.049 53 K CA 1.596 57.901 56.287 0.029 0.000 0.933 53 K CB -0.399 32.117 32.500 0.026 0.000 0.714 53 K HN 0.398 nan 8.250 nan 0.000 0.438 54 H N 0.137 119.205 119.070 -0.003 0.000 2.290 54 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 54 H C 1.689 177.160 175.328 0.237 0.000 1.087 54 H CA 2.331 58.429 56.048 0.084 0.000 1.291 54 H CB -0.391 29.420 29.762 0.080 0.000 1.369 54 H HN 0.180 nan 8.280 nan 0.000 0.492 55 F N 0.004 119.773 119.950 -0.302 0.000 2.095 55 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 55 F C 2.576 178.336 175.800 -0.067 0.000 1.104 55 F CA 1.135 58.914 58.000 -0.369 0.000 1.232 55 F CB -1.377 37.436 39.000 -0.312 0.000 0.987 55 F HN 0.287 nan 8.300 nan 0.000 0.475 56 L N 0.639 121.973 121.223 0.185 0.000 2.017 56 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 56 L C 1.918 178.841 176.870 0.088 0.000 1.073 56 L CA 1.933 56.860 54.840 0.144 0.000 0.745 56 L CB -1.149 40.975 42.059 0.107 0.000 0.894 56 L HN 0.110 nan 8.230 nan 0.000 0.432 57 N N -0.929 117.798 118.700 0.045 0.000 2.104 57 N HA -0.247 4.492 4.740 -0.000 0.000 0.190 57 N C 1.758 177.255 175.510 -0.022 0.000 1.024 57 N CA 1.295 54.355 53.050 0.018 0.000 0.853 57 N CB -0.139 38.370 38.487 0.037 0.000 1.008 57 N HN 0.508 nan 8.380 nan 0.000 0.424 58 E N 1.219 121.379 120.200 -0.067 0.000 2.106 58 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 58 E C 1.811 178.373 176.600 -0.064 0.000 0.984 58 E CA 0.906 57.242 56.400 -0.107 0.000 0.806 58 E CB 0.172 29.803 29.700 -0.115 0.000 0.750 58 E HN 0.387 nan 8.360 nan 0.000 0.458 59 Q N -0.220 119.629 119.800 0.081 0.000 2.119 59 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 59 Q C 2.240 178.326 176.000 0.144 0.000 0.972 59 Q CA 1.355 57.298 55.803 0.234 0.000 0.847 59 Q CB 0.188 29.126 28.738 0.333 0.000 0.903 59 Q HN 0.190 nan 8.270 nan 0.000 0.433 60 V N 0.657 120.599 119.914 0.048 0.000 2.427 60 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 60 V C 2.022 178.076 176.094 -0.067 0.000 1.051 60 V CA 1.216 63.508 62.300 -0.012 0.000 1.048 60 V CB -0.339 31.481 31.823 -0.005 0.000 0.666 60 V HN 0.317 nan 8.190 nan 0.000 0.456 61 L N -0.746 120.413 121.223 -0.107 0.000 2.072 61 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 61 L C 2.253 178.997 176.870 -0.210 0.000 1.079 61 L CA 1.894 56.624 54.840 -0.183 0.000 0.752 61 L CB -0.472 41.416 42.059 -0.285 0.000 0.906 61 L HN 0.210 nan 8.230 nan 0.000 0.436 62 M N -1.314 118.169 119.600 -0.195 0.000 2.117 62 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 62 M C 2.217 178.496 176.300 -0.037 0.000 1.065 62 M CA 1.800 57.042 55.300 -0.097 0.000 1.114 62 M CB -0.406 32.269 32.600 0.124 0.000 1.361 62 M HN 0.344 nan 8.290 nan 0.000 0.408 63 Q N -0.171 119.543 119.800 -0.143 0.000 2.224 63 Q HA -0.084 4.255 4.340 -0.000 0.000 0.203 63 Q C 2.115 178.033 176.000 -0.136 0.000 0.970 63 Q CA 1.296 56.949 55.803 -0.249 0.000 0.865 63 Q CB -0.252 28.288 28.738 -0.331 0.000 0.922 63 Q HN 0.570 nan 8.270 nan 0.000 0.445 64 A N 0.246 123.005 122.820 -0.100 0.000 2.070 64 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 64 A C 1.799 179.354 177.584 -0.048 0.000 1.159 64 A CA 1.288 53.283 52.037 -0.070 0.000 0.656 64 A CB 0.096 19.057 19.000 -0.065 0.000 0.800 64 A HN 0.159 nan 8.150 nan 0.000 0.453 65 S N -0.922 114.755 115.700 -0.038 0.000 2.749 65 S HA 0.217 4.687 4.470 -0.000 0.000 0.246 65 S C -0.140 174.467 174.600 0.012 0.000 1.023 65 S CA -0.317 57.881 58.200 -0.003 0.000 1.012 65 S CB 0.140 63.351 63.200 0.018 0.000 0.942 65 S HN 0.593 nan 8.310 nan 0.000 0.531 66 Q N 0.840 120.626 119.800 -0.025 0.000 2.439 66 Q HA -0.248 4.092 4.340 -0.000 0.000 0.325 66 Q C -0.454 175.558 176.000 0.021 0.000 1.372 66 Q CA 0.319 56.096 55.803 -0.044 0.000 0.909 66 Q CB -1.662 27.043 28.738 -0.054 0.000 1.167 66 Q HN 0.791 nan 8.270 nan 0.000 0.418 67 Y N 0.612 120.879 120.300 -0.054 0.000 2.881 67 Y HA -0.234 4.316 4.550 -0.000 0.000 0.335 67 Y C 1.608 177.502 175.900 -0.010 0.000 1.263 67 Y CA 1.156 59.264 58.100 0.012 0.000 1.572 67 Y CB 0.518 39.033 38.460 0.093 0.000 1.237 67 Y HN 0.418 nan 8.280 nan 0.000 0.568 68 Q N 4.479 123.959 119.800 -0.534 0.000 2.135 68 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 68 Q C 0.194 175.592 176.000 -1.003 0.000 0.981 68 Q CA 1.664 56.989 55.803 -0.797 0.000 0.856 68 Q CB -0.133 28.004 28.738 -1.002 0.000 0.902 68 Q HN 0.814 nan 8.270 nan 0.000 0.425 69 F N -0.465 118.873 119.950 -1.020 0.000 2.819 69 F HA 0.158 4.684 4.527 -0.000 0.000 0.294 69 F C 0.830 176.492 175.800 -0.230 0.000 1.166 69 F CA -0.698 56.983 58.000 -0.533 0.000 1.374 69 F CB -0.005 38.791 39.000 -0.340 0.000 0.956 69 F HN 0.124 nan 8.300 nan 0.000 0.509 70 Y N 1.208 121.416 120.300 -0.153 0.000 2.181 70 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 70 Y C 1.927 177.899 175.900 0.120 0.000 1.146 70 Y CA 1.802 59.974 58.100 0.120 0.000 1.164 70 Y CB -0.012 38.490 38.460 0.070 0.000 0.982 70 Y HN 0.056 nan 8.280 nan 0.000 0.515 71 D N 0.106 120.554 120.400 0.080 0.000 2.097 71 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 71 D C 1.949 178.236 176.300 -0.021 0.000 0.989 71 D CA 1.893 55.894 54.000 0.002 0.000 0.827 71 D CB -0.455 40.394 40.800 0.081 0.000 0.966 71 D HN 0.729 nan 8.370 nan 0.000 0.456 72 E N -0.091 120.141 120.200 0.053 0.000 2.153 72 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 72 E C 1.937 178.557 176.600 0.032 0.000 0.988 72 E CA 1.350 57.782 56.400 0.052 0.000 0.811 72 E CB -0.657 29.086 29.700 0.072 0.000 0.746 72 E HN 0.490 nan 8.360 nan 0.000 0.466 73 H N 0.408 119.444 119.070 -0.057 0.000 2.363 73 H HA 0.062 4.618 4.556 0.000 0.000 0.301 73 H C 2.019 177.108 175.328 -0.398 0.000 1.074 73 H CA 1.576 57.545 56.048 -0.131 0.000 1.354 73 H CB 0.219 29.968 29.762 -0.022 0.000 1.397 73 H HN 0.119 nan 8.280 nan 0.000 0.516 74 K N 0.537 120.762 120.400 -0.292 0.000 2.097 74 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 74 K C 2.524 179.069 176.600 -0.091 0.000 1.049 74 K CA 1.612 57.700 56.287 -0.332 0.000 0.933 74 K CB -0.061 32.174 32.500 -0.441 0.000 0.717 74 K HN 0.266 nan 8.250 nan 0.000 0.442 75 K N 1.282 121.659 120.400 -0.037 0.000 2.097 75 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 75 K C 1.814 178.482 176.600 0.113 0.000 1.049 75 K CA 1.686 57.998 56.287 0.042 0.000 0.933 75 K CB -0.530 31.995 32.500 0.043 0.000 0.717 75 K HN 0.245 nan 8.250 nan 0.000 0.442 76 E N 0.122 120.398 120.200 0.126 0.000 2.047 76 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 76 E C 1.964 178.778 176.600 0.356 0.000 0.987 76 E CA 1.287 57.866 56.400 0.299 0.000 0.799 76 E CB -0.467 29.412 29.700 0.297 0.000 0.752 76 E HN 0.848 nan 8.360 nan 0.000 0.449 77 H N 0.718 119.774 119.070 -0.024 0.000 2.319 77 H HA -0.102 4.453 4.556 -0.001 0.000 0.299 77 H C 2.144 177.514 175.328 0.071 0.000 1.092 77 H CA 1.192 57.029 56.048 -0.352 0.000 1.302 77 H CB 0.150 29.586 29.762 -0.542 0.000 1.373 77 H HN 0.252 nan 8.280 nan 0.000 0.497 78 E N -0.231 120.108 120.200 0.231 0.000 2.118 78 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 78 E C 2.577 179.294 176.600 0.194 0.000 0.992 78 E CA 1.285 57.805 56.400 0.200 0.000 0.804 78 E CB -0.209 29.569 29.700 0.130 0.000 0.741 78 E HN 0.630 nan 8.360 nan 0.000 0.458 79 T N 0.801 115.475 114.554 0.200 0.000 2.684 79 T HA -0.209 4.140 4.350 -0.000 0.000 0.267 79 T C 1.672 176.480 174.700 0.180 0.000 1.036 79 T CA 1.390 63.616 62.100 0.209 0.000 1.148 79 T CB -0.513 nan 68.868 nan 0.000 0.863 79 T HN 0.024 nan 8.240 nan 0.000 0.436 80 F N 1.428 121.261 119.950 -0.194 0.000 2.146 80 F HA 0.007 4.534 4.527 -0.001 0.000 0.298 80 F C 2.166 177.926 175.800 -0.067 0.000 1.096 80 F CA 0.461 58.202 58.000 -0.432 0.000 1.275 80 F CB -0.201 38.134 39.000 -1.108 0.000 1.008 80 F HN 0.119 nan 8.300 nan 0.000 0.480 81 I N -0.156 120.460 120.570 0.077 0.000 2.208 81 I HA -0.324 3.845 4.170 -0.000 0.000 0.245 81 I C 2.429 178.523 176.117 -0.038 0.000 1.097 81 I CA 1.867 63.159 61.300 -0.012 0.000 1.363 81 I CB -1.623 36.461 38.000 0.139 0.000 1.051 81 I HN 0.245 nan 8.210 nan 0.000 0.413 82 H N 1.304 120.353 119.070 -0.035 0.000 2.352 82 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 82 H C 2.191 177.477 175.328 -0.069 0.000 1.097 82 H CA 2.075 58.102 56.048 -0.034 0.000 1.311 82 H CB 0.115 29.875 29.762 -0.003 0.000 1.377 82 H HN 0.285 nan 8.280 nan 0.000 0.504 83 A N 0.009 122.793 122.820 -0.060 0.000 1.902 83 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 83 A C 2.225 179.790 177.584 -0.031 0.000 1.181 83 A CA 1.460 53.435 52.037 -0.103 0.000 0.623 83 A CB -0.637 18.326 19.000 -0.062 0.000 0.818 83 A HN 0.392 nan 8.150 nan 0.000 0.443 84 L N 0.016 121.103 121.223 -0.226 0.000 2.141 84 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 84 L C 1.250 178.022 176.870 -0.164 0.000 1.094 84 L CA 1.734 56.396 54.840 -0.296 0.000 0.763 84 L CB -0.598 41.145 42.059 -0.528 0.000 0.908 84 L HN 0.298 nan 8.230 nan 0.000 0.437 85 D N -0.874 119.426 120.400 -0.166 0.000 2.355 85 D HA 0.023 4.663 4.640 -0.000 0.000 0.218 85 D C 0.433 176.647 176.300 -0.144 0.000 1.004 85 D CA 0.504 54.419 54.000 -0.141 0.000 0.880 85 D CB 0.074 40.794 40.800 -0.133 0.000 0.911 85 D HN 0.329 nan 8.370 nan 0.000 0.528 86 N N 0.327 118.929 118.700 -0.162 0.000 2.646 86 N HA -0.017 4.723 4.740 -0.000 0.000 0.303 86 N C -0.778 174.702 175.510 -0.051 0.000 1.921 86 N CA -0.314 52.640 53.050 -0.161 0.000 0.872 86 N CB 0.791 39.078 38.487 -0.334 0.000 1.327 86 N HN 0.214 nan 8.380 nan 0.000 0.492 87 W N 1.656 122.840 121.300 -0.194 0.000 2.308 87 W HA 0.043 4.704 4.660 0.000 0.000 0.324 87 W C 0.516 176.957 176.519 -0.129 0.000 1.387 87 W CA 0.320 57.568 57.345 -0.161 0.000 1.250 87 W CB 0.580 29.962 29.460 -0.131 0.000 1.257 87 W HN 0.214 nan 8.180 nan 0.000 0.554 88 K N 3.944 123.878 120.400 -0.777 0.000 2.438 88 K HA 0.314 4.634 4.320 -0.000 0.000 0.205 88 K C 0.894 176.963 176.600 -0.885 0.000 1.033 88 K CA 0.360 56.255 56.287 -0.655 0.000 1.089 88 K CB 0.138 32.367 32.500 -0.452 0.000 0.857 88 K HN 1.078 nan 8.250 nan 0.000 0.522 89 G N 0.996 108.765 108.800 -1.718 0.000 2.153 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 89 G C -0.053 174.471 174.900 -0.626 0.000 0.994 89 G CA 0.179 44.664 45.100 -1.026 0.000 0.698 89 G HN 0.543 nan 8.290 nan 0.000 0.521 90 D N 0.559 120.461 120.400 -0.831 0.000 2.558 90 D HA 0.551 5.191 4.640 -0.000 0.000 0.221 90 D C 1.885 178.266 176.300 0.135 0.000 1.143 90 D CA 0.654 54.509 54.000 -0.241 0.000 1.010 90 D CB 0.275 40.964 40.800 -0.184 0.000 1.068 90 D HN 0.617 nan 8.370 nan 0.000 0.511 91 V N 4.066 124.112 119.914 0.220 0.000 2.407 91 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 91 V C 2.324 178.534 176.094 0.194 0.000 1.055 91 V CA 1.975 64.468 62.300 0.322 0.000 1.049 91 V CB -0.553 31.387 31.823 0.195 0.000 0.662 91 V HN 0.360 nan 8.190 nan 0.000 0.455 92 K N -1.373 119.116 120.400 0.148 0.000 2.032 92 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 92 K C 1.999 178.708 176.600 0.181 0.000 1.048 92 K CA 2.120 58.477 56.287 0.116 0.000 0.927 92 K CB -0.397 32.166 32.500 0.106 0.000 0.712 92 K HN 0.774 nan 8.250 nan 0.000 0.441 93 W N 1.108 122.471 121.300 0.105 0.000 2.355 93 W HA -0.196 4.464 4.660 -0.001 0.000 0.309 93 W C 1.944 178.634 176.519 0.285 0.000 1.206 93 W CA 2.355 59.804 57.345 0.173 0.000 1.284 93 W CB -0.432 29.114 29.460 0.144 0.000 1.145 93 W HN 0.196 nan 8.180 nan 0.000 0.502 94 A N 0.630 123.685 122.820 0.392 0.000 1.902 94 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 94 A C 1.971 179.566 177.584 0.019 0.000 1.181 94 A CA 2.098 54.307 52.037 0.286 0.000 0.623 94 A CB -0.762 18.562 19.000 0.540 0.000 0.818 94 A HN 0.396 nan 8.150 nan 0.000 0.443 95 K N -0.574 119.765 120.400 -0.102 0.000 2.026 95 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 95 K C 2.493 179.079 176.600 -0.023 0.000 1.048 95 K CA 1.491 57.588 56.287 -0.318 0.000 0.929 95 K CB -0.269 31.942 32.500 -0.481 0.000 0.713 95 K HN 0.460 nan 8.250 nan 0.000 0.439 96 S N 0.180 115.858 115.700 -0.036 0.000 2.368 96 S HA -0.180 4.289 4.470 -0.000 0.000 0.224 96 S C 1.694 176.207 174.600 -0.145 0.000 1.029 96 S CA 0.934 59.115 58.200 -0.030 0.000 0.988 96 S CB -0.289 62.895 63.200 -0.027 0.000 0.838 96 S HN 0.496 nan 8.310 nan 0.000 0.462 97 W N 1.485 122.502 121.300 -0.472 0.000 2.333 97 W HA -0.112 4.548 4.660 -0.001 0.000 0.316 97 W C 1.990 178.259 176.519 -0.416 0.000 1.215 97 W CA 1.551 58.554 57.345 -0.569 0.000 1.278 97 W CB -0.664 28.182 29.460 -1.024 0.000 1.154 97 W HN 0.375 nan 8.180 nan 0.000 0.486 98 L N 0.147 121.258 121.223 -0.186 0.000 2.017 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 98 L C 2.297 178.974 176.870 -0.322 0.000 1.073 98 L CA 2.033 56.694 54.840 -0.298 0.000 0.745 98 L CB -1.374 40.470 42.059 -0.358 0.000 0.894 98 L HN -0.038 nan 8.230 nan 0.000 0.432 99 V N 0.454 120.276 119.914 -0.152 0.000 2.255 99 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 99 V C 2.384 178.434 176.094 -0.074 0.000 1.051 99 V CA 2.274 64.614 62.300 0.067 0.000 1.018 99 V CB -0.835 31.139 31.823 0.252 0.000 0.641 99 V HN 0.567 nan 8.190 nan 0.000 0.445 100 N N -0.854 117.764 118.700 -0.137 0.000 2.244 100 N HA -0.188 4.552 4.740 -0.000 0.000 0.183 100 N C 1.848 177.126 175.510 -0.386 0.000 1.016 100 N CA 1.572 54.532 53.050 -0.149 0.000 0.866 100 N CB -0.257 38.159 38.487 -0.119 0.000 0.980 100 N HN 0.672 nan 8.380 nan 0.000 0.430 101 H N 1.459 120.097 119.070 -0.720 0.000 2.357 101 H HA 0.087 4.643 4.556 -0.001 0.000 0.301 101 H C 2.140 177.183 175.328 -0.475 0.000 1.082 101 H CA 1.326 56.901 56.048 -0.789 0.000 1.342 101 H CB -0.109 28.879 29.762 -1.290 0.000 1.389 101 H HN 0.096 nan 8.280 nan 0.000 0.511 102 I N 0.254 120.572 120.570 -0.421 0.000 2.163 102 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 102 I C 2.176 177.820 176.117 -0.789 0.000 1.081 102 I CA 1.484 62.541 61.300 -0.404 0.000 1.353 102 I CB -0.264 37.614 38.000 -0.203 0.000 1.054 102 I HN 0.234 nan 8.210 nan 0.000 0.407 103 K N 0.017 119.836 120.400 -0.969 0.000 2.288 103 K HA -0.088 4.231 4.320 -0.000 0.000 0.201 103 K C 1.898 178.020 176.600 -0.797 0.000 1.048 103 K CA 1.772 57.159 56.287 -1.499 0.000 0.956 103 K CB -0.022 31.369 32.500 -1.849 0.000 0.746 103 K HN 0.541 nan 8.250 nan 0.000 0.461 104 T N -2.115 112.168 114.554 -0.452 0.000 3.056 104 T HA 0.132 4.481 4.350 -0.000 0.000 0.243 104 T C 1.760 176.301 174.700 -0.265 0.000 0.995 104 T CA -0.206 61.770 62.100 -0.207 0.000 1.091 104 T CB 0.133 68.948 68.868 -0.088 0.000 0.990 104 T HN -0.153 nan 8.240 nan 0.000 0.464 105 I N 2.285 122.581 120.570 -0.457 0.000 2.385 105 I HA 0.113 4.283 4.170 -0.000 0.000 0.244 105 I C 2.033 177.861 176.117 -0.481 0.000 1.089 105 I CA 0.961 61.929 61.300 -0.553 0.000 1.410 105 I CB -1.048 36.420 38.000 -0.887 0.000 1.117 105 I HN 0.153 nan 8.210 nan 0.000 0.429 106 D N 1.030 121.108 120.400 -0.537 0.000 2.117 106 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 106 D C 2.299 178.228 176.300 -0.619 0.000 0.987 106 D CA 1.229 54.969 54.000 -0.433 0.000 0.829 106 D CB -0.388 40.396 40.800 -0.027 0.000 0.961 106 D HN 0.281 nan 8.370 nan 0.000 0.460 107 F N 0.879 120.574 119.950 -0.426 0.000 2.250 107 F HA -0.153 4.373 4.527 -0.001 0.000 0.301 107 F C 2.138 177.835 175.800 -0.173 0.000 1.077 107 F CA 0.260 58.108 58.000 -0.255 0.000 1.348 107 F CB 0.170 39.074 39.000 -0.159 0.000 1.040 107 F HN -0.127 nan 8.300 nan 0.000 0.509 108 K N 0.285 120.697 120.400 0.021 0.000 2.280 108 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 108 K C 1.199 177.954 176.600 0.259 0.000 1.047 108 K CA 1.058 57.426 56.287 0.136 0.000 0.942 108 K CB -0.722 31.863 32.500 0.142 0.000 0.739 108 K HN 0.519 nan 8.250 nan 0.000 0.457 109 Y N -0.059 120.332 120.300 0.152 0.000 2.466 109 Y HA 0.347 4.897 4.550 0.000 0.000 0.272 109 Y C -0.078 175.882 175.900 0.100 0.000 1.169 109 Y CA -1.235 56.796 58.100 -0.115 0.000 1.285 109 Y CB -0.737 37.343 38.460 -0.634 0.000 1.078 109 Y HN -0.289 nan 8.280 nan 0.000 0.523 110 K N 1.530 122.156 120.400 0.377 0.000 2.472 110 K HA 0.229 4.548 4.320 -0.000 0.000 0.280 110 K C 1.217 177.995 176.600 0.297 0.000 1.028 110 K CA 1.029 57.551 56.287 0.392 0.000 1.045 110 K CB -0.074 32.520 32.500 0.158 0.000 0.902 110 K HN 0.675 nan 8.250 nan 0.000 0.478 111 G N 2.974 111.965 108.800 0.318 0.000 2.168 111 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.263 111 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.263 111 G C 0.546 175.576 174.900 0.217 0.000 0.977 111 G CA 0.616 45.836 45.100 0.200 0.000 0.659 111 G HN 0.681 nan 8.290 nan 0.000 0.533 112 K N -0.510 120.049 120.400 0.265 0.000 2.402 112 K HA 0.447 4.767 4.320 -0.000 0.000 0.203 112 K C 1.121 177.796 176.600 0.124 0.000 1.077 112 K CA 0.703 57.116 56.287 0.210 0.000 1.051 112 K CB 0.672 33.353 32.500 0.302 0.000 0.907 112 K HN 0.732 nan 8.250 nan 0.000 0.554 113 I N 0.000 120.615 120.570 0.075 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.240 61.300 -0.101 0.000 1.566 113 I CB 0.000 37.735 38.000 -0.442 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494