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_F 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.679 174.900 -0.367 0.000 0.946 1 G CA 0.000 44.882 45.100 -0.363 0.000 0.502 2 F N 2.178 122.093 119.950 -0.058 0.000 2.380 2 F HA 0.535 5.060 4.527 -0.003 0.000 0.325 2 F C -1.085 174.709 175.800 -0.010 0.000 1.136 2 F CA -2.310 55.652 58.000 -0.063 0.000 1.171 2 F CB 0.361 39.296 39.000 -0.109 0.000 1.230 2 F HN -0.124 nan 8.300 nan 0.000 0.554 3 P HA 0.142 nan 4.420 nan 0.000 0.272 3 P C -0.688 176.738 177.300 0.211 0.000 1.223 3 P CA -0.107 63.079 63.100 0.143 0.000 0.784 3 P CB 0.868 32.625 31.700 0.094 0.000 0.923 4 I N 3.651 124.344 120.570 0.206 0.000 2.291 4 I HA 0.189 4.357 4.170 -0.004 0.000 0.290 4 I C -1.698 174.591 176.117 0.286 0.000 1.050 4 I CA -2.802 58.674 61.300 0.293 0.000 1.245 4 I CB 0.041 38.194 38.000 0.255 0.000 1.405 4 I HN 0.228 nan 8.210 nan 0.000 0.478 5 P HA 0.044 nan 4.420 nan 0.000 0.265 5 P C -0.568 176.887 177.300 0.259 0.000 1.187 5 P CA 0.184 63.403 63.100 0.199 0.000 0.766 5 P CB 1.239 32.985 31.700 0.076 0.000 0.820 6 D N 2.768 123.276 120.400 0.180 0.000 2.479 6 D HA 0.253 4.890 4.640 -0.004 0.000 0.246 6 D C -2.060 174.324 176.300 0.140 0.000 1.336 6 D CA -1.604 52.507 54.000 0.185 0.000 0.967 6 D CB 0.757 41.644 40.800 0.146 0.000 1.275 6 D HN 0.220 nan 8.370 nan 0.000 0.577 7 P HA 0.080 nan 4.420 nan 0.000 0.269 7 P C -0.519 176.972 177.300 0.318 0.000 1.215 7 P CA -0.273 62.999 63.100 0.287 0.000 0.780 7 P CB 0.461 32.345 31.700 0.308 0.000 0.898 8 Y N 1.944 122.453 120.300 0.347 0.000 2.576 8 Y HA 0.277 4.824 4.550 -0.004 0.000 0.348 8 Y C -0.342 175.768 175.900 0.351 0.000 1.212 8 Y CA 0.160 58.471 58.100 0.352 0.000 1.683 8 Y CB -0.160 38.500 38.460 0.333 0.000 1.484 8 Y HN 0.041 nan 8.280 nan 0.000 0.477 9 V N 4.803 124.679 119.914 -0.062 0.000 3.078 9 V HA 0.177 4.295 4.120 -0.004 0.000 0.311 9 V C -0.793 174.872 176.094 -0.714 0.000 1.138 9 V CA -1.620 60.559 62.300 -0.203 0.000 1.007 9 V CB 1.643 33.376 31.823 -0.150 0.000 1.045 9 V HN 0.675 nan 8.190 nan 0.000 0.432 10 W N 3.189 123.856 121.300 -1.055 0.000 2.158 10 W HA 0.487 5.145 4.660 -0.004 0.000 0.339 10 W C -0.149 176.002 176.519 -0.614 0.000 1.294 10 W CA 0.620 57.124 57.345 -1.403 0.000 1.231 10 W CB 0.681 29.667 29.460 -0.790 0.000 1.143 10 W HN 0.866 nan 8.180 nan 0.000 0.571 11 D N 3.295 123.043 120.400 -1.088 0.000 2.596 11 D HA 0.398 5.036 4.640 -0.004 0.000 0.234 11 D C -2.394 173.064 176.300 -1.402 0.000 1.181 11 D CA -1.861 51.654 54.000 -0.808 0.000 0.856 11 D CB 1.913 42.491 40.800 -0.371 0.000 1.498 11 D HN 0.061 nan 8.370 nan 0.000 0.446 12 P HA -0.180 nan 4.420 nan 0.000 0.220 12 P C 1.146 178.159 177.300 -0.479 0.000 1.144 12 P CA 1.545 64.276 63.100 -0.615 0.000 0.800 12 P CB 0.022 31.586 31.700 -0.227 0.000 0.772 13 S N -2.298 113.112 115.700 -0.484 0.000 2.515 13 S HA -0.067 4.401 4.470 -0.004 0.000 0.231 13 S C 1.394 175.709 174.600 -0.475 0.000 0.987 13 S CA 0.648 58.586 58.200 -0.437 0.000 0.936 13 S CB -1.414 61.490 63.200 -0.494 0.000 0.766 13 S HN 0.082 nan 8.310 nan 0.000 0.528 14 F N 1.637 121.321 119.950 -0.444 0.000 2.765 14 F HA 0.387 4.911 4.527 -0.004 0.000 0.302 14 F C 1.343 177.278 175.800 0.225 0.000 1.111 14 F CA -0.628 57.255 58.000 -0.195 0.000 1.359 14 F CB 0.006 38.702 39.000 -0.507 0.000 1.097 14 F HN 0.062 nan 8.300 nan 0.000 0.577 15 R N 1.235 121.811 120.500 0.128 0.000 2.502 15 R HA -0.034 4.303 4.340 -0.004 0.000 0.292 15 R C 1.213 177.371 176.300 -0.237 0.000 0.998 15 R CA 0.937 57.043 56.100 0.010 0.000 1.056 15 R CB 0.509 30.576 30.300 -0.389 0.000 0.939 15 R HN 0.256 nan 8.270 nan 0.000 0.411 16 T N 1.454 116.008 114.554 -0.001 0.000 3.022 16 T HA 0.109 4.457 4.350 -0.004 0.000 0.250 16 T C 0.565 175.251 174.700 -0.022 0.000 1.060 16 T CA 0.020 62.174 62.100 0.090 0.000 1.013 16 T CB 0.026 69.246 68.868 0.587 0.000 0.982 16 T HN 0.710 nan 8.240 nan 0.000 0.508 17 F N -0.732 119.197 119.950 -0.036 0.000 2.628 17 F HA -0.127 4.397 4.527 -0.004 0.000 0.319 17 F C -0.692 174.907 175.800 -0.335 0.000 0.645 17 F CA -0.272 57.607 58.000 -0.203 0.000 1.499 17 F CB -2.607 36.212 39.000 -0.301 0.000 1.900 17 F HN 0.308 nan 8.300 nan 0.000 0.308 18 Y N 0.324 120.723 120.300 0.164 0.000 2.478 18 Y HA 0.423 4.971 4.550 -0.003 0.000 0.329 18 Y C 1.372 177.296 175.900 0.039 0.000 0.967 18 Y CA -0.692 57.470 58.100 0.103 0.000 1.255 18 Y CB 1.206 39.724 38.460 0.097 0.000 1.103 18 Y HN 0.085 nan 8.280 nan 0.000 0.497 19 S N 1.707 117.482 115.700 0.125 0.000 2.372 19 S HA -0.280 4.188 4.470 -0.004 0.000 0.227 19 S C 1.902 176.500 174.600 -0.004 0.000 1.044 19 S CA 1.821 60.043 58.200 0.036 0.000 1.050 19 S CB -0.344 62.872 63.200 0.026 0.000 0.901 19 S HN 0.673 nan 8.310 nan 0.000 0.447 20 I N 1.744 122.332 120.570 0.029 0.000 2.252 20 I HA 0.045 4.213 4.170 -0.004 0.000 0.245 20 I C 2.161 178.261 176.117 -0.028 0.000 1.102 20 I CA 0.768 62.064 61.300 -0.006 0.000 1.385 20 I CB -0.403 37.604 38.000 0.011 0.000 1.064 20 I HN 0.357 nan 8.210 nan 0.000 0.414 21 I N 0.438 121.013 120.570 0.009 0.000 2.179 21 I HA -0.293 3.875 4.170 -0.004 0.000 0.242 21 I C 1.960 177.875 176.117 -0.336 0.000 1.088 21 I CA 1.492 62.757 61.300 -0.059 0.000 1.357 21 I CB -0.618 37.429 38.000 0.079 0.000 1.051 21 I HN 0.208 nan 8.210 nan 0.000 0.409 22 D N 0.832 121.125 120.400 -0.179 0.000 2.149 22 D HA -0.190 4.447 4.640 -0.004 0.000 0.198 22 D C 1.743 177.754 176.300 -0.481 0.000 0.990 22 D CA 1.262 55.126 54.000 -0.226 0.000 0.839 22 D CB -0.369 40.371 40.800 -0.100 0.000 0.948 22 D HN 0.309 nan 8.370 nan 0.000 0.460 23 D N 0.489 120.680 120.400 -0.347 0.000 2.144 23 D HA -0.084 4.554 4.640 -0.004 0.000 0.200 23 D C 1.927 178.074 176.300 -0.255 0.000 0.978 23 D CA 0.631 54.434 54.000 -0.327 0.000 0.833 23 D CB -0.121 40.559 40.800 -0.199 0.000 0.961 23 D HN 0.378 nan 8.370 nan 0.000 0.470 24 E N -0.343 119.730 120.200 -0.210 0.000 2.106 24 E HA -0.127 4.221 4.350 -0.004 0.000 0.192 24 E C 1.906 178.387 176.600 -0.199 0.000 0.984 24 E CA 0.585 56.888 56.400 -0.162 0.000 0.806 24 E CB -0.137 29.545 29.700 -0.029 0.000 0.750 24 E HN 0.552 nan 8.360 nan 0.000 0.458 25 H N 0.622 119.508 119.070 -0.306 0.000 2.422 25 H HA -0.067 4.487 4.556 -0.003 0.000 0.298 25 H C 1.939 177.283 175.328 0.028 0.000 1.098 25 H CA 0.843 56.817 56.048 -0.124 0.000 1.315 25 H CB 0.168 30.012 29.762 0.137 0.000 1.382 25 H HN 0.009 nan 8.280 nan 0.000 0.523 26 K N 0.066 120.380 120.400 -0.143 0.000 2.097 26 K HA -0.124 4.193 4.320 -0.004 0.000 0.206 26 K C 2.474 179.097 176.600 0.038 0.000 1.049 26 K CA 1.724 57.927 56.287 -0.140 0.000 0.933 26 K CB -0.095 32.161 32.500 -0.407 0.000 0.717 26 K HN 0.413 nan 8.250 nan 0.000 0.442 27 T N -0.041 114.511 114.554 -0.002 0.000 2.821 27 T HA -0.058 4.290 4.350 -0.004 0.000 0.267 27 T C 1.949 176.697 174.700 0.080 0.000 1.046 27 T CA 0.729 62.847 62.100 0.029 0.000 1.139 27 T CB -0.345 68.521 68.868 -0.004 0.000 0.871 27 T HN 0.064 nan 8.240 nan 0.000 0.454 28 L N -0.962 120.308 121.223 0.078 0.000 2.083 28 L HA 0.056 4.394 4.340 -0.004 0.000 0.209 28 L C 2.626 179.545 176.870 0.082 0.000 1.083 28 L CA 1.424 56.294 54.840 0.049 0.000 0.752 28 L CB -0.749 41.297 42.059 -0.022 0.000 0.899 28 L HN 0.183 nan 8.230 nan 0.000 0.433 29 F N 0.599 120.582 119.950 0.055 0.000 2.113 29 F HA -0.207 4.318 4.527 -0.004 0.000 0.297 29 F C 2.476 178.393 175.800 0.195 0.000 1.103 29 F CA 1.821 59.860 58.000 0.064 0.000 1.248 29 F CB -0.548 38.345 39.000 -0.178 0.000 0.999 29 F HN 0.155 nan 8.300 nan 0.000 0.475 30 N N 0.124 118.996 118.700 0.287 0.000 2.166 30 N HA -0.112 4.626 4.740 -0.004 0.000 0.186 30 N C 2.062 177.757 175.510 0.310 0.000 1.019 30 N CA 1.404 54.584 53.050 0.216 0.000 0.856 30 N CB -0.559 38.007 38.487 0.131 0.000 0.993 30 N HN 0.215 nan 8.380 nan 0.000 0.426 31 G N 0.350 109.292 108.800 0.236 0.000 2.402 31 G HA2 -0.137 3.821 3.960 -0.004 0.000 0.216 31 G HA3 -0.137 3.821 3.960 -0.004 0.000 0.216 31 G C 1.528 176.537 174.900 0.182 0.000 1.162 31 G CA 0.648 45.862 45.100 0.189 0.000 0.777 31 G HN 0.350 nan 8.290 nan 0.000 0.539 32 I N -0.307 120.383 120.570 0.200 0.000 2.315 32 I HA -0.060 4.108 4.170 -0.004 0.000 0.248 32 I C 2.397 178.612 176.117 0.162 0.000 1.117 32 I CA 0.635 62.018 61.300 0.138 0.000 1.404 32 I CB -0.271 37.792 38.000 0.105 0.000 1.071 32 I HN 0.181 nan 8.210 nan 0.000 0.419 33 F N 1.845 121.883 119.950 0.147 0.000 2.091 33 F HA -0.322 4.203 4.527 -0.004 0.000 0.299 33 F C 2.468 178.224 175.800 -0.074 0.000 1.103 33 F CA 2.150 60.178 58.000 0.047 0.000 1.228 33 F CB -0.431 38.554 39.000 -0.025 0.000 0.984 33 F HN 0.101 nan 8.300 nan 0.000 0.477 34 H N -0.915 118.308 119.070 0.256 0.000 2.428 34 H HA -0.066 4.488 4.556 -0.004 0.000 0.296 34 H C 2.213 177.545 175.328 0.007 0.000 1.062 34 H CA 1.036 57.148 56.048 0.107 0.000 1.350 34 H CB -0.157 29.708 29.762 0.171 0.000 1.403 34 H HN 0.222 nan 8.280 nan 0.000 0.533 35 L N 0.661 121.954 121.223 0.117 0.000 2.191 35 L HA -0.061 4.277 4.340 -0.004 0.000 0.212 35 L C 2.080 178.986 176.870 0.060 0.000 1.103 35 L CA 1.465 56.339 54.840 0.057 0.000 0.769 35 L CB -0.911 41.137 42.059 -0.018 0.000 0.908 35 L HN 0.314 nan 8.230 nan 0.000 0.438 36 A N -0.473 122.340 122.820 -0.013 0.000 1.970 36 A HA -0.073 4.245 4.320 -0.004 0.000 0.216 36 A C 2.148 179.688 177.584 -0.073 0.000 1.170 36 A CA 0.956 52.963 52.037 -0.050 0.000 0.645 36 A CB -0.195 18.720 19.000 -0.141 0.000 0.816 36 A HN 0.446 nan 8.150 nan 0.000 0.447 37 I N -1.215 119.289 120.570 -0.109 0.000 2.400 37 I HA 0.002 4.170 4.170 -0.004 0.000 0.248 37 I C 0.287 176.404 176.117 -0.001 0.000 1.109 37 I CA 0.813 62.065 61.300 -0.080 0.000 1.425 37 I CB 0.212 38.146 38.000 -0.110 0.000 1.094 37 I HN 0.139 nan 8.210 nan 0.000 0.425 38 D N 0.860 121.281 120.400 0.035 0.000 2.405 38 D HA 0.049 4.687 4.640 -0.004 0.000 0.264 38 D C -0.829 175.507 176.300 0.061 0.000 1.240 38 D CA -0.353 53.675 54.000 0.047 0.000 0.893 38 D CB 0.347 41.177 40.800 0.050 0.000 1.198 38 D HN -0.068 nan 8.370 nan 0.000 0.514 39 D N 2.779 123.227 120.400 0.079 0.000 2.598 39 D HA 0.014 4.652 4.640 -0.004 0.000 0.231 39 D C -0.019 176.347 176.300 0.110 0.000 1.127 39 D CA 0.183 54.263 54.000 0.133 0.000 1.126 39 D CB -0.396 40.522 40.800 0.198 0.000 1.124 39 D HN 0.580 nan 8.370 nan 0.000 0.485 40 N N -0.636 118.100 118.700 0.059 0.000 2.815 40 N HA 0.531 5.269 4.740 -0.004 0.000 0.315 40 N C 0.846 176.358 175.510 0.003 0.000 1.320 40 N CA -0.891 52.181 53.050 0.036 0.000 0.846 40 N CB 0.975 39.474 38.487 0.021 0.000 1.344 40 N HN -0.087 nan 8.380 nan 0.000 0.593 41 A N -0.042 122.776 122.820 -0.004 0.000 1.930 41 A HA -0.149 4.168 4.320 -0.004 0.000 0.217 41 A C 1.550 179.104 177.584 -0.049 0.000 1.175 41 A CA 1.425 53.445 52.037 -0.028 0.000 0.627 41 A CB -0.764 18.226 19.000 -0.017 0.000 0.815 41 A HN 0.797 nan 8.150 nan 0.000 0.443 42 D N 0.266 120.642 120.400 -0.038 0.000 2.097 42 D HA -0.140 4.498 4.640 -0.004 0.000 0.195 42 D C 1.299 177.564 176.300 -0.058 0.000 0.989 42 D CA 1.336 55.308 54.000 -0.046 0.000 0.827 42 D CB -0.343 40.435 40.800 -0.038 0.000 0.966 42 D HN 0.348 nan 8.370 nan 0.000 0.456 43 N N 0.842 119.512 118.700 -0.051 0.000 2.244 43 N HA -0.096 4.642 4.740 -0.004 0.000 0.183 43 N C 1.924 177.373 175.510 -0.103 0.000 1.016 43 N CA 0.237 53.258 53.050 -0.047 0.000 0.866 43 N CB -0.338 38.150 38.487 0.002 0.000 0.980 43 N HN 0.159 nan 8.380 nan 0.000 0.430 44 L N 0.697 121.825 121.223 -0.158 0.000 2.156 44 L HA 0.133 4.471 4.340 -0.004 0.000 0.208 44 L C 1.953 178.691 176.870 -0.220 0.000 1.095 44 L CA 1.395 56.062 54.840 -0.287 0.000 0.770 44 L CB -0.896 40.955 42.059 -0.347 0.000 0.914 44 L HN 0.108 nan 8.230 nan 0.000 0.439 45 G N -1.191 107.523 108.800 -0.143 0.000 2.408 45 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.217 45 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.217 45 G C 1.441 176.282 174.900 -0.099 0.000 1.150 45 G CA 0.785 45.818 45.100 -0.113 0.000 0.776 45 G HN 0.432 nan 8.290 nan 0.000 0.542 46 E N 0.210 120.359 120.200 -0.084 0.000 2.017 46 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 46 E C 2.343 178.903 176.600 -0.066 0.000 0.997 46 E CA 0.925 57.289 56.400 -0.060 0.000 0.804 46 E CB -0.552 29.125 29.700 -0.039 0.000 0.757 46 E HN 0.227 nan 8.360 nan 0.000 0.448 47 L N 0.779 121.954 121.223 -0.081 0.000 2.043 47 L HA -0.175 4.163 4.340 -0.004 0.000 0.212 47 L C 2.391 179.178 176.870 -0.137 0.000 1.075 47 L CA 2.094 56.880 54.840 -0.090 0.000 0.752 47 L CB -0.673 41.309 42.059 -0.129 0.000 0.891 47 L HN 0.075 nan 8.230 nan 0.000 0.432 48 R N -0.020 120.372 120.500 -0.181 0.000 2.091 48 R HA -0.192 4.146 4.340 -0.004 0.000 0.238 48 R C 2.541 178.757 176.300 -0.139 0.000 1.136 48 R CA 2.075 58.060 56.100 -0.192 0.000 0.959 48 R CB -0.626 29.560 30.300 -0.190 0.000 0.856 48 R HN 0.506 nan 8.270 nan 0.000 0.437 49 R N -0.634 119.804 120.500 -0.103 0.000 2.070 49 R HA -0.130 4.208 4.340 -0.004 0.000 0.233 49 R C 2.094 178.353 176.300 -0.067 0.000 1.137 49 R CA 2.056 58.112 56.100 -0.073 0.000 0.945 49 R CB -0.729 29.539 30.300 -0.054 0.000 0.845 49 R HN 0.370 nan 8.270 nan 0.000 0.430 50 C N 0.052 119.315 119.300 -0.062 0.000 2.425 50 C HA -0.035 4.423 4.460 -0.004 0.000 0.277 50 C C 2.651 177.597 174.990 -0.074 0.000 1.280 50 C CA 1.192 60.185 59.018 -0.041 0.000 1.744 50 C CB -0.848 26.879 27.740 -0.023 0.000 1.989 50 C HN 0.617 nan 8.230 nan 0.000 0.491 51 T N 0.522 114.977 114.554 -0.165 0.000 2.737 51 T HA -0.028 4.320 4.350 -0.004 0.000 0.265 51 T C 2.070 176.487 174.700 -0.472 0.000 1.038 51 T CA 1.763 63.624 62.100 -0.399 0.000 1.144 51 T CB -0.638 68.009 68.868 -0.368 0.000 0.866 51 T HN 0.653 nan 8.240 nan 0.000 0.434 52 G N 1.741 110.403 108.800 -0.231 0.000 2.422 52 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.218 52 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.218 52 G C 1.617 176.495 174.900 -0.037 0.000 1.146 52 G CA 0.748 45.788 45.100 -0.100 0.000 0.769 52 G HN 0.321 nan 8.290 nan 0.000 0.547 53 K N 0.434 120.812 120.400 -0.037 0.000 2.031 53 K HA -0.137 4.181 4.320 -0.004 0.000 0.205 53 K C 2.196 178.821 176.600 0.041 0.000 1.049 53 K CA 1.655 57.947 56.287 0.009 0.000 0.939 53 K CB -0.512 31.994 32.500 0.009 0.000 0.717 53 K HN 0.422 nan 8.250 nan 0.000 0.438 54 H N 0.068 119.120 119.070 -0.030 0.000 2.353 54 H HA -0.101 4.453 4.556 -0.003 0.000 0.300 54 H C 1.778 177.219 175.328 0.188 0.000 1.090 54 H CA 2.025 58.105 56.048 0.053 0.000 1.327 54 H CB -0.289 29.509 29.762 0.061 0.000 1.383 54 H HN 0.087 nan 8.280 nan 0.000 0.508 55 F N -0.145 119.612 119.950 -0.322 0.000 2.171 55 F HA -0.096 4.428 4.527 -0.004 0.000 0.300 55 F C 2.443 178.116 175.800 -0.212 0.000 1.090 55 F CA 0.906 58.603 58.000 -0.505 0.000 1.293 55 F CB -1.188 37.527 39.000 -0.475 0.000 1.013 55 F HN 0.287 nan 8.300 nan 0.000 0.486 56 L N 0.512 121.794 121.223 0.098 0.000 2.027 56 L HA -0.161 4.177 4.340 -0.004 0.000 0.206 56 L C 1.927 178.824 176.870 0.045 0.000 1.074 56 L CA 1.862 56.756 54.840 0.091 0.000 0.745 56 L CB -1.058 41.044 42.059 0.072 0.000 0.898 56 L HN 0.070 nan 8.230 nan 0.000 0.433 57 N N -0.862 117.842 118.700 0.006 0.000 2.104 57 N HA -0.252 4.486 4.740 -0.004 0.000 0.190 57 N C 1.757 177.235 175.510 -0.053 0.000 1.024 57 N CA 1.348 54.390 53.050 -0.013 0.000 0.853 57 N CB -0.134 38.359 38.487 0.011 0.000 1.008 57 N HN 0.488 nan 8.380 nan 0.000 0.424 58 E N 1.191 121.326 120.200 -0.108 0.000 2.106 58 E HA -0.207 4.140 4.350 -0.004 0.000 0.192 58 E C 1.831 178.387 176.600 -0.074 0.000 0.984 58 E CA 0.982 57.301 56.400 -0.135 0.000 0.806 58 E CB 0.163 29.773 29.700 -0.150 0.000 0.750 58 E HN 0.403 nan 8.360 nan 0.000 0.458 59 Q N -0.203 119.639 119.800 0.069 0.000 2.079 59 Q HA -0.133 4.205 4.340 -0.004 0.000 0.200 59 Q C 2.298 178.366 176.000 0.113 0.000 0.974 59 Q CA 1.424 57.372 55.803 0.242 0.000 0.840 59 Q CB 0.131 29.085 28.738 0.360 0.000 0.898 59 Q HN 0.190 nan 8.270 nan 0.000 0.430 60 V N 0.880 120.808 119.914 0.024 0.000 2.295 60 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 60 V C 2.130 178.169 176.094 -0.093 0.000 1.049 60 V CA 1.463 63.740 62.300 -0.037 0.000 1.024 60 V CB -0.472 31.335 31.823 -0.027 0.000 0.648 60 V HN 0.322 nan 8.190 nan 0.000 0.447 61 L N -0.761 120.384 121.223 -0.132 0.000 2.083 61 L HA -0.146 4.192 4.340 -0.004 0.000 0.209 61 L C 2.262 178.991 176.870 -0.235 0.000 1.083 61 L CA 1.945 56.661 54.840 -0.207 0.000 0.752 61 L CB -0.493 41.382 42.059 -0.307 0.000 0.899 61 L HN 0.232 nan 8.230 nan 0.000 0.433 62 M N -1.515 117.954 119.600 -0.217 0.000 2.117 62 M HA -0.241 4.237 4.480 -0.004 0.000 0.262 62 M C 2.222 178.475 176.300 -0.078 0.000 1.065 62 M CA 1.710 56.928 55.300 -0.137 0.000 1.114 62 M CB -0.339 32.293 32.600 0.054 0.000 1.361 62 M HN 0.352 nan 8.290 nan 0.000 0.408 63 Q N -0.193 119.497 119.800 -0.184 0.000 2.224 63 Q HA -0.074 4.264 4.340 -0.004 0.000 0.203 63 Q C 2.139 178.051 176.000 -0.148 0.000 0.970 63 Q CA 1.255 56.899 55.803 -0.265 0.000 0.865 63 Q CB -0.219 28.320 28.738 -0.332 0.000 0.922 63 Q HN 0.560 nan 8.270 nan 0.000 0.445 64 A N 0.405 123.154 122.820 -0.118 0.000 2.024 64 A HA -0.123 4.195 4.320 -0.004 0.000 0.220 64 A C 1.798 179.345 177.584 -0.062 0.000 1.164 64 A CA 1.523 53.509 52.037 -0.085 0.000 0.643 64 A CB 0.032 18.980 19.000 -0.087 0.000 0.806 64 A HN 0.194 nan 8.150 nan 0.000 0.451 65 S N -0.888 114.780 115.700 -0.052 0.000 2.749 65 S HA 0.240 4.708 4.470 -0.004 0.000 0.246 65 S C -0.179 174.424 174.600 0.004 0.000 1.023 65 S CA -0.256 57.936 58.200 -0.014 0.000 1.012 65 S CB 0.205 63.410 63.200 0.008 0.000 0.942 65 S HN 0.596 nan 8.310 nan 0.000 0.531 66 Q N 0.798 120.580 119.800 -0.030 0.000 2.423 66 Q HA -0.252 4.086 4.340 -0.004 0.000 0.332 66 Q C -0.427 175.586 176.000 0.021 0.000 1.355 66 Q CA 0.322 56.099 55.803 -0.043 0.000 0.947 66 Q CB -1.762 26.944 28.738 -0.054 0.000 1.189 66 Q HN 0.798 nan 8.270 nan 0.000 0.418 67 Y N 0.723 120.986 120.300 -0.061 0.000 2.944 67 Y HA -0.266 4.281 4.550 -0.005 0.000 0.340 67 Y C 1.648 177.521 175.900 -0.045 0.000 1.275 67 Y CA 1.213 59.310 58.100 -0.005 0.000 1.590 67 Y CB 0.484 38.997 38.460 0.089 0.000 1.218 67 Y HN 0.413 nan 8.280 nan 0.000 0.576 68 Q N 4.424 123.852 119.800 -0.620 0.000 2.152 68 Q HA -0.202 4.136 4.340 -0.004 0.000 0.206 68 Q C 0.170 175.531 176.000 -1.065 0.000 0.985 68 Q CA 1.677 56.947 55.803 -0.889 0.000 0.863 68 Q CB -0.124 27.925 28.738 -1.148 0.000 0.904 68 Q HN 0.804 nan 8.270 nan 0.000 0.422 69 F N -0.557 118.838 119.950 -0.925 0.000 2.925 69 F HA 0.160 4.687 4.527 -0.001 0.000 0.302 69 F C 0.778 176.508 175.800 -0.117 0.000 1.189 69 F CA -0.753 56.974 58.000 -0.455 0.000 1.346 69 F CB 0.008 38.814 39.000 -0.324 0.000 0.954 69 F HN 0.117 nan 8.300 nan 0.000 0.506 70 Y N 1.215 121.496 120.300 -0.033 0.000 2.114 70 Y HA -0.258 4.292 4.550 0.001 0.000 0.284 70 Y C 1.989 177.994 175.900 0.175 0.000 1.143 70 Y CA 1.838 60.064 58.100 0.210 0.000 1.135 70 Y CB -0.029 38.511 38.460 0.132 0.000 0.980 70 Y HN 0.052 nan 8.280 nan 0.000 0.499 71 D N 0.209 120.671 120.400 0.104 0.000 2.106 71 D HA -0.230 4.408 4.640 -0.004 0.000 0.191 71 D C 2.010 178.301 176.300 -0.015 0.000 0.997 71 D CA 1.864 55.871 54.000 0.012 0.000 0.834 71 D CB -0.459 40.398 40.800 0.095 0.000 0.956 71 D HN 0.413 nan 8.370 nan 0.000 0.448 72 E N 0.044 120.281 120.200 0.061 0.000 2.110 72 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 72 E C 1.972 178.592 176.600 0.033 0.000 0.988 72 E CA 1.281 57.712 56.400 0.051 0.000 0.804 72 E CB -0.356 29.381 29.700 0.062 0.000 0.745 72 E HN 0.546 nan 8.360 nan 0.000 0.458 73 H N -0.270 118.771 119.070 -0.048 0.000 2.321 73 H HA -0.035 4.520 4.556 -0.003 0.000 0.300 73 H C 2.051 177.152 175.328 -0.379 0.000 1.087 73 H CA 1.839 57.808 56.048 -0.132 0.000 1.319 73 H CB 0.128 29.890 29.762 -0.000 0.000 1.379 73 H HN 0.059 nan 8.280 nan 0.000 0.501 74 K N 0.367 120.614 120.400 -0.256 0.000 2.103 74 K HA -0.162 4.156 4.320 -0.004 0.000 0.207 74 K C 1.847 178.409 176.600 -0.063 0.000 1.048 74 K CA 1.374 57.494 56.287 -0.277 0.000 0.930 74 K CB 0.180 32.413 32.500 -0.445 0.000 0.716 74 K HN 0.133 nan 8.250 nan 0.000 0.444 75 K N 0.943 121.327 120.400 -0.028 0.000 2.097 75 K HA -0.121 4.197 4.320 -0.004 0.000 0.206 75 K C 1.938 178.605 176.600 0.111 0.000 1.049 75 K CA 1.170 57.485 56.287 0.046 0.000 0.933 75 K CB -0.168 32.358 32.500 0.043 0.000 0.717 75 K HN 0.278 nan 8.250 nan 0.000 0.442 76 E N 0.309 120.576 120.200 0.111 0.000 2.072 76 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 76 E C 2.174 178.986 176.600 0.354 0.000 0.985 76 E CA 1.045 57.606 56.400 0.269 0.000 0.801 76 E CB -0.389 29.446 29.700 0.224 0.000 0.750 76 E HN 0.580 nan 8.360 nan 0.000 0.452 77 H N 0.689 119.769 119.070 0.015 0.000 2.319 77 H HA -0.078 4.475 4.556 -0.004 0.000 0.299 77 H C 2.122 177.504 175.328 0.089 0.000 1.092 77 H CA 1.116 56.979 56.048 -0.308 0.000 1.302 77 H CB 0.180 29.642 29.762 -0.499 0.000 1.373 77 H HN 0.233 nan 8.280 nan 0.000 0.497 78 E N -0.311 120.036 120.200 0.245 0.000 2.118 78 E HA -0.194 4.154 4.350 -0.004 0.000 0.195 78 E C 2.542 179.269 176.600 0.211 0.000 0.992 78 E CA 1.317 57.844 56.400 0.211 0.000 0.804 78 E CB -0.168 29.617 29.700 0.142 0.000 0.741 78 E HN 0.639 nan 8.360 nan 0.000 0.458 79 T N 0.474 115.161 114.554 0.222 0.000 2.777 79 T HA -0.165 4.183 4.350 -0.004 0.000 0.266 79 T C 1.628 176.452 174.700 0.207 0.000 1.040 79 T CA 1.048 63.284 62.100 0.227 0.000 1.141 79 T CB -0.395 nan 68.868 nan 0.000 0.868 79 T HN 0.027 nan 8.240 nan 0.000 0.444 80 F N 1.250 121.117 119.950 -0.139 0.000 2.206 80 F HA 0.082 4.606 4.527 -0.004 0.000 0.298 80 F C 2.024 177.794 175.800 -0.050 0.000 1.090 80 F CA 0.142 57.891 58.000 -0.418 0.000 1.323 80 F CB -0.059 38.254 39.000 -1.145 0.000 1.028 80 F HN 0.094 nan 8.300 nan 0.000 0.492 81 I N -0.152 120.476 120.570 0.095 0.000 2.202 81 I HA -0.296 3.872 4.170 -0.004 0.000 0.242 81 I C 2.417 178.517 176.117 -0.029 0.000 1.091 81 I CA 1.777 63.079 61.300 0.004 0.000 1.368 81 I CB -1.654 36.438 38.000 0.152 0.000 1.058 81 I HN 0.232 nan 8.210 nan 0.000 0.410 82 H N 1.351 120.407 119.070 -0.023 0.000 2.387 82 H HA -0.103 4.451 4.556 -0.004 0.000 0.299 82 H C 2.168 177.461 175.328 -0.059 0.000 1.099 82 H CA 2.017 58.050 56.048 -0.024 0.000 1.315 82 H CB 0.192 29.959 29.762 0.009 0.000 1.380 82 H HN 0.283 nan 8.280 nan 0.000 0.513 83 A N 0.343 123.153 122.820 -0.016 0.000 1.930 83 A HA -0.052 4.265 4.320 -0.004 0.000 0.217 83 A C 2.420 179.995 177.584 -0.014 0.000 1.175 83 A CA 1.282 53.279 52.037 -0.066 0.000 0.627 83 A CB -0.617 18.370 19.000 -0.021 0.000 0.815 83 A HN 0.481 nan 8.150 nan 0.000 0.443 84 L N -0.631 120.470 121.223 -0.203 0.000 2.156 84 L HA -0.100 4.238 4.340 -0.004 0.000 0.208 84 L C 1.219 177.999 176.870 -0.150 0.000 1.095 84 L CA 1.006 55.687 54.840 -0.264 0.000 0.770 84 L CB -0.432 41.324 42.059 -0.505 0.000 0.914 84 L HN 0.260 nan 8.230 nan 0.000 0.439 85 D N -0.248 120.058 120.400 -0.157 0.000 2.340 85 D HA -0.003 4.635 4.640 -0.004 0.000 0.220 85 D C 0.508 176.722 176.300 -0.144 0.000 1.039 85 D CA 0.584 54.500 54.000 -0.140 0.000 0.866 85 D CB 0.148 40.865 40.800 -0.138 0.000 0.913 85 D HN 0.284 nan 8.370 nan 0.000 0.523 86 N N 0.278 118.888 118.700 -0.149 0.000 2.646 86 N HA -0.025 4.713 4.740 -0.004 0.000 0.296 86 N C -0.771 174.714 175.510 -0.042 0.000 1.886 86 N CA -0.325 52.636 53.050 -0.148 0.000 0.855 86 N CB 0.724 39.024 38.487 -0.313 0.000 1.336 86 N HN 0.220 nan 8.380 nan 0.000 0.496 87 W N 1.825 123.013 121.300 -0.186 0.000 2.397 87 W HA 0.031 4.689 4.660 -0.003 0.000 0.327 87 W C 0.554 176.998 176.519 -0.125 0.000 1.421 87 W CA 0.356 57.608 57.345 -0.155 0.000 1.288 87 W CB 0.531 29.915 29.460 -0.127 0.000 1.312 87 W HN 0.204 nan 8.180 nan 0.000 0.559 88 K N 4.074 124.063 120.400 -0.684 0.000 2.414 88 K HA 0.314 4.632 4.320 -0.004 0.000 0.204 88 K C 0.984 177.106 176.600 -0.797 0.000 1.026 88 K CA 0.409 56.344 56.287 -0.586 0.000 1.108 88 K CB 0.092 32.340 32.500 -0.419 0.000 0.855 88 K HN 1.065 nan 8.250 nan 0.000 0.517 89 G N 0.804 108.679 108.800 -1.543 0.000 2.143 89 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.249 89 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.249 89 G C -0.003 174.492 174.900 -0.675 0.000 0.981 89 G CA 0.140 44.651 45.100 -0.982 0.000 0.665 89 G HN 0.537 nan 8.290 nan 0.000 0.528 90 D N 0.821 120.684 120.400 -0.896 0.000 2.551 90 D HA 0.562 5.200 4.640 -0.004 0.000 0.223 90 D C 1.932 178.267 176.300 0.058 0.000 1.144 90 D CA 0.755 54.569 54.000 -0.311 0.000 1.025 90 D CB 0.264 40.925 40.800 -0.232 0.000 1.085 90 D HN 0.656 nan 8.370 nan 0.000 0.506 91 V N 4.131 124.151 119.914 0.176 0.000 2.343 91 V HA -0.280 3.838 4.120 -0.004 0.000 0.247 91 V C 2.310 178.519 176.094 0.192 0.000 1.051 91 V CA 1.698 64.185 62.300 0.311 0.000 1.036 91 V CB -0.449 31.486 31.823 0.188 0.000 0.654 91 V HN 0.312 nan 8.190 nan 0.000 0.451 92 K N -1.312 119.170 120.400 0.136 0.000 2.063 92 K HA -0.226 4.092 4.320 -0.004 0.000 0.208 92 K C 1.944 178.651 176.600 0.179 0.000 1.048 92 K CA 1.937 58.287 56.287 0.105 0.000 0.928 92 K CB -0.330 32.225 32.500 0.093 0.000 0.713 92 K HN 0.870 nan 8.250 nan 0.000 0.442 93 W N 1.500 122.857 121.300 0.094 0.000 2.358 93 W HA -0.195 4.462 4.660 -0.004 0.000 0.303 93 W C 2.133 178.822 176.519 0.283 0.000 1.208 93 W CA 1.968 59.411 57.345 0.163 0.000 1.274 93 W CB -0.226 29.310 29.460 0.127 0.000 1.138 93 W HN 0.059 nan 8.180 nan 0.000 0.515 94 A N 0.710 123.787 122.820 0.429 0.000 1.902 94 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 94 A C 1.967 179.576 177.584 0.041 0.000 1.181 94 A CA 1.958 54.179 52.037 0.307 0.000 0.623 94 A CB -0.735 18.633 19.000 0.614 0.000 0.818 94 A HN 0.379 nan 8.150 nan 0.000 0.443 95 K N 0.278 120.633 120.400 -0.074 0.000 2.032 95 K HA -0.153 4.164 4.320 -0.004 0.000 0.209 95 K C 2.419 179.017 176.600 -0.004 0.000 1.048 95 K CA 1.828 57.941 56.287 -0.289 0.000 0.927 95 K CB -0.256 31.962 32.500 -0.469 0.000 0.712 95 K HN 0.679 nan 8.250 nan 0.000 0.441 96 S N -0.252 115.434 115.700 -0.023 0.000 2.436 96 S HA -0.148 4.320 4.470 -0.004 0.000 0.228 96 S C 1.757 176.280 174.600 -0.129 0.000 1.014 96 S CA 0.245 58.435 58.200 -0.016 0.000 0.950 96 S CB -0.503 62.695 63.200 -0.004 0.000 0.784 96 S HN 0.508 nan 8.310 nan 0.000 0.504 97 W N 1.715 122.738 121.300 -0.462 0.000 2.379 97 W HA 0.046 4.703 4.660 -0.005 0.000 0.307 97 W C 1.965 178.237 176.519 -0.411 0.000 1.200 97 W CA 1.017 58.020 57.345 -0.570 0.000 1.297 97 W CB -0.435 28.404 29.460 -1.035 0.000 1.140 97 W HN 0.336 nan 8.180 nan 0.000 0.507 98 L N 0.189 121.327 121.223 -0.142 0.000 1.994 98 L HA -0.165 4.173 4.340 -0.004 0.000 0.208 98 L C 2.305 178.992 176.870 -0.306 0.000 1.071 98 L CA 2.071 56.754 54.840 -0.262 0.000 0.745 98 L CB -1.385 40.474 42.059 -0.335 0.000 0.892 98 L HN -0.054 nan 8.230 nan 0.000 0.431 99 V N 0.418 120.234 119.914 -0.163 0.000 2.252 99 V HA -0.369 3.748 4.120 -0.004 0.000 0.249 99 V C 2.271 178.328 176.094 -0.062 0.000 1.056 99 V CA 2.426 64.757 62.300 0.051 0.000 1.022 99 V CB -1.004 30.970 31.823 0.251 0.000 0.641 99 V HN 0.554 nan 8.190 nan 0.000 0.445 100 N N -1.058 117.564 118.700 -0.130 0.000 2.244 100 N HA -0.156 4.582 4.740 -0.004 0.000 0.183 100 N C 1.785 177.062 175.510 -0.389 0.000 1.016 100 N CA 1.197 54.155 53.050 -0.153 0.000 0.866 100 N CB -0.329 38.087 38.487 -0.119 0.000 0.980 100 N HN 0.689 nan 8.380 nan 0.000 0.430 101 H N 0.602 119.258 119.070 -0.691 0.000 2.321 101 H HA 0.047 4.601 4.556 -0.004 0.000 0.300 101 H C 1.779 176.825 175.328 -0.471 0.000 1.087 101 H CA 1.576 57.165 56.048 -0.765 0.000 1.319 101 H CB -0.149 28.887 29.762 -1.211 0.000 1.379 101 H HN 0.144 nan 8.280 nan 0.000 0.501 102 I N 0.317 120.631 120.570 -0.426 0.000 2.142 102 I HA -0.259 3.909 4.170 -0.004 0.000 0.240 102 I C 2.307 177.953 176.117 -0.785 0.000 1.078 102 I CA 1.614 62.677 61.300 -0.394 0.000 1.343 102 I CB -0.287 37.591 38.000 -0.204 0.000 1.046 102 I HN 0.259 nan 8.210 nan 0.000 0.405 103 K N -0.050 119.754 120.400 -0.995 0.000 2.211 103 K HA -0.122 4.196 4.320 -0.004 0.000 0.203 103 K C 1.954 178.048 176.600 -0.844 0.000 1.050 103 K CA 1.901 57.248 56.287 -1.568 0.000 0.945 103 K CB -0.101 31.253 32.500 -1.911 0.000 0.732 103 K HN 0.544 nan 8.250 nan 0.000 0.451 104 T N -2.209 112.057 114.554 -0.480 0.000 2.999 104 T HA 0.143 4.491 4.350 -0.004 0.000 0.247 104 T C 1.724 176.258 174.700 -0.276 0.000 1.012 104 T CA -0.172 61.798 62.100 -0.217 0.000 1.048 104 T CB 0.213 69.027 68.868 -0.091 0.000 1.020 104 T HN -0.131 nan 8.240 nan 0.000 0.478 105 I N 1.761 122.039 120.570 -0.486 0.000 2.729 105 I HA 0.179 4.347 4.170 -0.004 0.000 0.256 105 I C 1.873 177.696 176.117 -0.490 0.000 1.115 105 I CA 0.736 61.688 61.300 -0.580 0.000 1.446 105 I CB -0.836 36.581 38.000 -0.972 0.000 1.176 105 I HN 0.136 nan 8.210 nan 0.000 0.446 106 D N 1.169 121.257 120.400 -0.520 0.000 2.117 106 D HA -0.122 4.515 4.640 -0.004 0.000 0.198 106 D C 2.255 178.168 176.300 -0.646 0.000 0.982 106 D CA 1.222 54.961 54.000 -0.435 0.000 0.828 106 D CB -0.345 40.465 40.800 0.017 0.000 0.967 106 D HN 0.255 nan 8.370 nan 0.000 0.464 107 F N 1.074 120.762 119.950 -0.435 0.000 2.307 107 F HA -0.148 4.376 4.527 -0.004 0.000 0.301 107 F C 2.198 177.895 175.800 -0.172 0.000 1.076 107 F CA 0.449 58.294 58.000 -0.259 0.000 1.383 107 F CB 0.076 38.980 39.000 -0.161 0.000 1.055 107 F HN -0.065 nan 8.300 nan 0.000 0.526 108 K N -0.051 120.362 120.400 0.022 0.000 2.211 108 K HA -0.192 4.125 4.320 -0.004 0.000 0.203 108 K C 1.381 178.172 176.600 0.319 0.000 1.050 108 K CA 1.379 57.770 56.287 0.174 0.000 0.945 108 K CB -0.300 32.331 32.500 0.218 0.000 0.732 108 K HN 0.470 nan 8.250 nan 0.000 0.451 109 Y N 0.422 120.856 120.300 0.223 0.000 2.490 109 Y HA 0.245 4.794 4.550 -0.002 0.000 0.281 109 Y C -0.185 175.816 175.900 0.169 0.000 1.174 109 Y CA -0.836 57.247 58.100 -0.028 0.000 1.295 109 Y CB -0.670 37.447 38.460 -0.572 0.000 1.062 109 Y HN -0.313 nan 8.280 nan 0.000 0.522 110 K N 1.817 122.461 120.400 0.406 0.000 2.466 110 K HA 0.154 4.471 4.320 -0.004 0.000 0.278 110 K C 1.192 177.969 176.600 0.294 0.000 1.048 110 K CA 1.063 57.580 56.287 0.384 0.000 1.088 110 K CB -0.127 32.450 32.500 0.130 0.000 0.884 110 K HN 0.717 nan 8.250 nan 0.000 0.478 111 G N 3.119 112.114 108.800 0.324 0.000 2.184 111 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.264 111 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.264 111 G C 0.617 175.657 174.900 0.233 0.000 0.975 111 G CA 0.477 45.704 45.100 0.213 0.000 0.642 111 G HN 0.661 nan 8.290 nan 0.000 0.536 112 K N -0.386 120.187 120.400 0.289 0.000 2.373 112 K HA 0.445 4.762 4.320 -0.004 0.000 0.200 112 K C 1.184 177.872 176.600 0.146 0.000 1.054 112 K CA 0.729 57.157 56.287 0.235 0.000 1.065 112 K CB 0.650 33.360 32.500 0.349 0.000 0.886 112 K HN 0.736 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.620 120.570 0.083 0.000 2.984 113 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 113 I CA 0.000 61.228 61.300 -0.121 0.000 1.566 113 I CB 0.000 37.743 38.000 -0.428 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494