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_A 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.700 174.900 -0.333 0.000 0.946 1 G CA 0.000 44.908 45.100 -0.320 0.000 0.502 2 F N 2.513 122.416 119.950 -0.077 0.000 2.399 2 F HA 0.469 4.996 4.527 -0.000 0.000 0.342 2 F C -1.195 174.599 175.800 -0.010 0.000 1.106 2 F CA -2.285 55.669 58.000 -0.075 0.000 1.196 2 F CB 0.600 39.518 39.000 -0.136 0.000 1.163 2 F HN -0.117 nan 8.300 nan 0.000 0.547 3 P HA 0.080 nan 4.420 nan 0.000 0.271 3 P C -0.520 176.913 177.300 0.222 0.000 1.220 3 P CA -0.095 63.099 63.100 0.157 0.000 0.768 3 P CB 0.678 32.443 31.700 0.109 0.000 0.848 4 I N 5.133 125.837 120.570 0.223 0.000 2.363 4 I HA 0.165 4.335 4.170 -0.001 0.000 0.292 4 I C -1.722 174.573 176.117 0.296 0.000 1.075 4 I CA -2.523 58.964 61.300 0.312 0.000 1.333 4 I CB -0.592 37.572 38.000 0.274 0.000 1.415 4 I HN 0.189 nan 8.210 nan 0.000 0.502 5 P HA 0.057 nan 4.420 nan 0.000 0.267 5 P C -0.420 177.030 177.300 0.251 0.000 1.201 5 P CA 0.226 63.447 63.100 0.203 0.000 0.775 5 P CB 0.660 32.396 31.700 0.060 0.000 0.854 6 D N 1.383 121.888 120.400 0.175 0.000 2.375 6 D HA 0.189 4.828 4.640 -0.001 0.000 0.241 6 D C -2.220 174.164 176.300 0.140 0.000 1.361 6 D CA -1.271 52.835 54.000 0.177 0.000 0.995 6 D CB 0.848 41.730 40.800 0.137 0.000 1.312 6 D HN 0.239 nan 8.370 nan 0.000 0.576 7 P HA 0.100 nan 4.420 nan 0.000 0.272 7 P C -0.316 177.190 177.300 0.344 0.000 1.223 7 P CA -0.313 62.969 63.100 0.304 0.000 0.784 7 P CB 0.579 32.513 31.700 0.390 0.000 0.923 8 Y N 1.739 122.251 120.300 0.353 0.000 2.529 8 Y HA 0.213 4.763 4.550 -0.001 0.000 0.342 8 Y C -0.271 175.865 175.900 0.393 0.000 1.249 8 Y CA 0.217 58.545 58.100 0.381 0.000 1.810 8 Y CB -0.280 38.401 38.460 0.367 0.000 1.653 8 Y HN 0.030 nan 8.280 nan 0.000 0.451 9 V N 4.849 124.753 119.914 -0.017 0.000 3.001 9 V HA 0.191 4.311 4.120 -0.001 0.000 0.314 9 V C -0.801 174.829 176.094 -0.774 0.000 1.099 9 V CA -1.456 60.709 62.300 -0.225 0.000 0.989 9 V CB 1.810 33.544 31.823 -0.149 0.000 1.040 9 V HN 0.654 nan 8.190 nan 0.000 0.434 10 W N 3.317 123.907 121.300 -1.184 0.000 2.218 10 W HA 0.521 5.181 4.660 -0.000 0.000 0.326 10 W C -0.285 175.852 176.519 -0.636 0.000 1.276 10 W CA 0.288 56.733 57.345 -1.499 0.000 1.210 10 W CB 0.810 29.684 29.460 -0.977 0.000 1.143 10 W HN 0.822 nan 8.180 nan 0.000 0.563 11 D N 3.951 123.849 120.400 -0.837 0.000 2.547 11 D HA 0.413 5.053 4.640 -0.001 0.000 0.231 11 D C -2.332 173.342 176.300 -1.044 0.000 1.099 11 D CA -1.975 51.698 54.000 -0.546 0.000 0.901 11 D CB 2.041 42.689 40.800 -0.252 0.000 1.478 11 D HN 0.055 nan 8.370 nan 0.000 0.471 12 P HA -0.251 nan 4.420 nan 0.000 0.218 12 P C 1.240 178.268 177.300 -0.452 0.000 1.147 12 P CA 1.903 64.686 63.100 -0.528 0.000 0.827 12 P CB -0.000 31.591 31.700 -0.181 0.000 0.778 13 S N -2.376 113.082 115.700 -0.404 0.000 2.500 13 S HA -0.119 4.351 4.470 -0.001 0.000 0.239 13 S C 1.389 175.706 174.600 -0.471 0.000 0.989 13 S CA 0.888 58.857 58.200 -0.385 0.000 0.951 13 S CB -1.475 61.474 63.200 -0.417 0.000 0.759 13 S HN 0.094 nan 8.310 nan 0.000 0.523 14 F N 1.458 121.107 119.950 -0.502 0.000 2.765 14 F HA 0.390 4.916 4.527 -0.001 0.000 0.302 14 F C 1.274 177.123 175.800 0.082 0.000 1.111 14 F CA -0.674 57.144 58.000 -0.304 0.000 1.359 14 F CB 0.000 38.554 39.000 -0.743 0.000 1.097 14 F HN -0.088 nan 8.300 nan 0.000 0.577 15 R N 0.430 120.923 120.500 -0.011 0.000 2.538 15 R HA 0.033 4.372 4.340 -0.001 0.000 0.282 15 R C 1.410 177.533 176.300 -0.296 0.000 1.009 15 R CA 0.874 56.904 56.100 -0.116 0.000 1.063 15 R CB 0.284 30.159 30.300 -0.708 0.000 0.945 15 R HN 0.171 nan 8.270 nan 0.000 0.414 16 T N -0.629 113.912 114.554 -0.020 0.000 3.069 16 T HA 0.119 4.469 4.350 -0.001 0.000 0.252 16 T C 0.466 175.144 174.700 -0.036 0.000 1.053 16 T CA -0.289 61.880 62.100 0.115 0.000 0.964 16 T CB 0.072 69.308 68.868 0.614 0.000 1.005 16 T HN 0.638 nan 8.240 nan 0.000 0.532 17 F N -0.631 119.283 119.950 -0.059 0.000 2.746 17 F HA -0.153 4.374 4.527 -0.001 0.000 0.315 17 F C -0.682 174.961 175.800 -0.262 0.000 0.666 17 F CA -0.030 57.848 58.000 -0.203 0.000 1.381 17 F CB -2.549 36.262 39.000 -0.315 0.000 1.739 17 F HN 0.328 nan 8.300 nan 0.000 0.322 18 Y N -0.142 120.263 120.300 0.174 0.000 2.575 18 Y HA 0.509 5.058 4.550 -0.001 0.000 0.326 18 Y C 1.343 177.282 175.900 0.064 0.000 0.979 18 Y CA -0.579 57.590 58.100 0.115 0.000 1.286 18 Y CB 1.248 39.769 38.460 0.101 0.000 1.093 18 Y HN -0.055 nan 8.280 nan 0.000 0.501 19 S N 2.212 118.010 115.700 0.163 0.000 2.381 19 S HA -0.207 4.262 4.470 -0.001 0.000 0.230 19 S C 1.921 176.537 174.600 0.027 0.000 1.052 19 S CA 1.775 60.016 58.200 0.068 0.000 1.068 19 S CB -0.101 63.129 63.200 0.050 0.000 0.918 19 S HN 0.594 nan 8.310 nan 0.000 0.448 20 I N 0.971 121.569 120.570 0.046 0.000 2.439 20 I HA -0.033 4.136 4.170 -0.001 0.000 0.251 20 I C 2.046 178.168 176.117 0.008 0.000 1.139 20 I CA 0.816 62.123 61.300 0.011 0.000 1.438 20 I CB -1.300 36.708 38.000 0.014 0.000 1.085 20 I HN 0.291 nan 8.210 nan 0.000 0.427 21 I N 0.703 121.303 120.570 0.049 0.000 2.286 21 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 21 I C 2.053 178.071 176.117 -0.165 0.000 1.104 21 I CA 1.124 62.438 61.300 0.023 0.000 1.397 21 I CB -0.307 37.789 38.000 0.161 0.000 1.072 21 I HN 0.137 nan 8.210 nan 0.000 0.417 22 D N 0.859 121.243 120.400 -0.027 0.000 2.178 22 D HA -0.164 4.476 4.640 -0.001 0.000 0.202 22 D C 1.673 177.740 176.300 -0.387 0.000 0.974 22 D CA 1.170 55.125 54.000 -0.075 0.000 0.841 22 D CB -0.253 40.544 40.800 -0.004 0.000 0.953 22 D HN 0.298 nan 8.370 nan 0.000 0.478 23 D N 0.750 120.988 120.400 -0.271 0.000 2.123 23 D HA -0.084 4.556 4.640 -0.001 0.000 0.200 23 D C 1.952 178.120 176.300 -0.221 0.000 0.976 23 D CA 0.657 54.490 54.000 -0.277 0.000 0.831 23 D CB -0.151 40.554 40.800 -0.158 0.000 0.974 23 D HN 0.367 nan 8.370 nan 0.000 0.469 24 E N -0.220 119.886 120.200 -0.156 0.000 2.106 24 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 24 E C 1.894 178.401 176.600 -0.155 0.000 0.984 24 E CA 0.712 57.045 56.400 -0.112 0.000 0.806 24 E CB -0.242 29.494 29.700 0.060 0.000 0.750 24 E HN 0.569 nan 8.360 nan 0.000 0.458 25 H N 0.643 119.618 119.070 -0.159 0.000 2.423 25 H HA -0.017 4.539 4.556 -0.000 0.000 0.297 25 H C 2.018 177.422 175.328 0.126 0.000 1.075 25 H CA 0.793 56.878 56.048 0.062 0.000 1.342 25 H CB 0.225 30.167 29.762 0.299 0.000 1.395 25 H HN -0.001 nan 8.280 nan 0.000 0.530 26 K N 0.023 120.312 120.400 -0.185 0.000 2.057 26 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 26 K C 2.507 179.098 176.600 -0.016 0.000 1.049 26 K CA 1.782 57.908 56.287 -0.268 0.000 0.931 26 K CB -0.102 32.065 32.500 -0.554 0.000 0.714 26 K HN 0.393 nan 8.250 nan 0.000 0.440 27 T N 0.312 114.839 114.554 -0.045 0.000 2.737 27 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 27 T C 1.987 176.701 174.700 0.023 0.000 1.038 27 T CA 0.759 62.850 62.100 -0.015 0.000 1.144 27 T CB -0.517 68.327 68.868 -0.040 0.000 0.866 27 T HN 0.076 nan 8.240 nan 0.000 0.434 28 L N -0.707 120.513 121.223 -0.004 0.000 2.081 28 L HA -0.061 4.279 4.340 -0.001 0.000 0.212 28 L C 2.629 179.412 176.870 -0.145 0.000 1.080 28 L CA 1.695 56.452 54.840 -0.138 0.000 0.754 28 L CB -0.559 41.342 42.059 -0.264 0.000 0.893 28 L HN 0.228 nan 8.230 nan 0.000 0.433 29 F N 0.149 120.067 119.950 -0.054 0.000 2.134 29 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 29 F C 2.396 178.288 175.800 0.152 0.000 1.097 29 F CA 2.052 60.083 58.000 0.053 0.000 1.264 29 F CB -0.404 38.586 39.000 -0.016 0.000 1.001 29 F HN 0.210 nan 8.300 nan 0.000 0.479 30 N N -0.027 118.835 118.700 0.271 0.000 2.104 30 N HA -0.146 4.594 4.740 -0.001 0.000 0.190 30 N C 2.110 177.826 175.510 0.345 0.000 1.024 30 N CA 1.535 54.728 53.050 0.238 0.000 0.853 30 N CB -0.584 37.984 38.487 0.136 0.000 1.008 30 N HN 0.217 nan 8.380 nan 0.000 0.424 31 G N 0.301 109.214 108.800 0.188 0.000 2.422 31 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 31 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 31 G C 1.438 176.403 174.900 0.109 0.000 1.146 31 G CA 0.960 46.132 45.100 0.121 0.000 0.769 31 G HN 0.448 nan 8.290 nan 0.000 0.547 32 I N -0.865 119.764 120.570 0.100 0.000 2.617 32 I HA 0.191 4.360 4.170 -0.001 0.000 0.256 32 I C 2.180 178.357 176.117 0.100 0.000 1.167 32 I CA 0.201 61.525 61.300 0.039 0.000 1.469 32 I CB -0.268 37.717 38.000 -0.024 0.000 1.098 32 I HN 0.161 nan 8.210 nan 0.000 0.436 33 F N 1.070 121.081 119.950 0.101 0.000 2.102 33 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 33 F C 2.293 178.025 175.800 -0.112 0.000 1.105 33 F CA 2.221 60.240 58.000 0.032 0.000 1.239 33 F CB -0.457 38.554 39.000 0.019 0.000 0.991 33 F HN 0.202 nan 8.300 nan 0.000 0.474 34 H N -0.643 118.579 119.070 0.253 0.000 2.403 34 H HA -0.074 4.482 4.556 -0.001 0.000 0.298 34 H C 2.209 177.528 175.328 -0.014 0.000 1.059 34 H CA 1.317 57.426 56.048 0.102 0.000 1.363 34 H CB -0.305 29.553 29.762 0.159 0.000 1.410 34 H HN 0.218 nan 8.280 nan 0.000 0.528 35 L N 0.779 122.054 121.223 0.087 0.000 2.131 35 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 35 L C 2.145 179.018 176.870 0.004 0.000 1.092 35 L CA 1.760 56.607 54.840 0.011 0.000 0.759 35 L CB -1.138 40.874 42.059 -0.077 0.000 0.903 35 L HN 0.321 nan 8.230 nan 0.000 0.435 36 A N 0.066 122.854 122.820 -0.053 0.000 1.898 36 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 36 A C 2.234 179.755 177.584 -0.105 0.000 1.181 36 A CA 1.670 53.658 52.037 -0.081 0.000 0.620 36 A CB -0.502 18.397 19.000 -0.167 0.000 0.819 36 A HN 0.469 nan 8.150 nan 0.000 0.442 37 I N -1.033 119.429 120.570 -0.180 0.000 2.202 37 I HA -0.096 4.073 4.170 -0.001 0.000 0.242 37 I C 0.259 176.349 176.117 -0.045 0.000 1.091 37 I CA 1.152 62.362 61.300 -0.149 0.000 1.368 37 I CB 0.059 37.932 38.000 -0.212 0.000 1.058 37 I HN 0.200 nan 8.210 nan 0.000 0.410 38 D N -0.137 120.260 120.400 -0.005 0.000 2.386 38 D HA 0.066 4.706 4.640 -0.001 0.000 0.247 38 D C -0.192 176.132 176.300 0.040 0.000 1.336 38 D CA -0.327 53.688 54.000 0.024 0.000 0.976 38 D CB 0.823 41.644 40.800 0.034 0.000 1.257 38 D HN -0.096 nan 8.370 nan 0.000 0.570 39 D N 2.289 122.726 120.400 0.061 0.000 2.407 39 D HA -0.100 4.539 4.640 -0.001 0.000 0.234 39 D C 0.347 176.694 176.300 0.080 0.000 1.029 39 D CA 0.157 54.222 54.000 0.108 0.000 0.937 39 D CB -0.113 40.795 40.800 0.180 0.000 0.882 39 D HN 0.570 nan 8.370 nan 0.000 0.531 40 N N -0.615 118.109 118.700 0.040 0.000 2.329 40 N HA -0.096 4.644 4.740 -0.001 0.000 0.237 40 N C 1.171 176.678 175.510 -0.006 0.000 1.258 40 N CA 0.482 53.544 53.050 0.021 0.000 0.866 40 N CB 0.942 39.436 38.487 0.011 0.000 1.102 40 N HN -0.083 nan 8.380 nan 0.000 0.440 41 A N 1.662 124.478 122.820 -0.007 0.000 1.986 41 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 41 A C 1.516 179.068 177.584 -0.053 0.000 1.171 41 A CA 1.915 53.934 52.037 -0.030 0.000 0.640 41 A CB -0.480 18.509 19.000 -0.018 0.000 0.811 41 A HN 0.817 nan 8.150 nan 0.000 0.451 42 D N -0.122 120.253 120.400 -0.041 0.000 2.097 42 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 42 D C 1.751 178.013 176.300 -0.063 0.000 0.984 42 D CA 1.246 55.218 54.000 -0.048 0.000 0.826 42 D CB -0.281 40.498 40.800 -0.035 0.000 0.973 42 D HN 0.348 nan 8.370 nan 0.000 0.460 43 N N 0.139 118.808 118.700 -0.053 0.000 2.223 43 N HA -0.101 4.638 4.740 -0.001 0.000 0.185 43 N C 1.676 177.116 175.510 -0.118 0.000 1.016 43 N CA 0.286 53.304 53.050 -0.053 0.000 0.863 43 N CB -0.273 38.212 38.487 -0.004 0.000 0.983 43 N HN 0.146 nan 8.380 nan 0.000 0.429 44 L N 0.775 121.900 121.223 -0.165 0.000 2.005 44 L HA 0.092 4.431 4.340 -0.001 0.000 0.207 44 L C 2.095 178.826 176.870 -0.233 0.000 1.072 44 L CA 1.763 56.431 54.840 -0.286 0.000 0.744 44 L CB -1.244 40.629 42.059 -0.311 0.000 0.895 44 L HN 0.146 nan 8.230 nan 0.000 0.433 45 G N -1.041 107.665 108.800 -0.158 0.000 2.476 45 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.218 45 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.218 45 G C 1.488 176.314 174.900 -0.123 0.000 1.164 45 G CA 1.079 46.104 45.100 -0.126 0.000 0.768 45 G HN 0.477 nan 8.290 nan 0.000 0.560 46 E N 0.024 120.157 120.200 -0.112 0.000 2.058 46 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 46 E C 2.338 178.868 176.600 -0.117 0.000 0.997 46 E CA 0.949 57.290 56.400 -0.098 0.000 0.801 46 E CB -0.483 29.167 29.700 -0.083 0.000 0.746 46 E HN 0.316 nan 8.360 nan 0.000 0.450 47 L N 0.362 121.494 121.223 -0.152 0.000 2.056 47 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 47 L C 2.386 179.121 176.870 -0.225 0.000 1.078 47 L CA 1.718 56.446 54.840 -0.186 0.000 0.749 47 L CB -0.500 41.413 42.059 -0.244 0.000 0.901 47 L HN 0.042 nan 8.230 nan 0.000 0.433 48 R N -0.028 120.326 120.500 -0.243 0.000 2.096 48 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 48 R C 2.499 178.696 176.300 -0.172 0.000 1.127 48 R CA 1.850 57.809 56.100 -0.236 0.000 0.968 48 R CB -0.574 29.595 30.300 -0.219 0.000 0.861 48 R HN 0.439 nan 8.270 nan 0.000 0.440 49 R N -0.867 119.553 120.500 -0.132 0.000 2.075 49 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 49 R C 2.247 178.493 176.300 -0.090 0.000 1.126 49 R CA 1.718 57.763 56.100 -0.093 0.000 0.963 49 R CB -0.856 29.401 30.300 -0.072 0.000 0.858 49 R HN 0.385 nan 8.270 nan 0.000 0.435 50 C N 0.332 119.570 119.300 -0.103 0.000 2.440 50 C HA -0.022 4.437 4.460 -0.001 0.000 0.278 50 C C 2.560 177.480 174.990 -0.118 0.000 1.295 50 C CA 1.493 60.459 59.018 -0.086 0.000 1.738 50 C CB -0.777 26.910 27.740 -0.089 0.000 1.987 50 C HN 0.591 nan 8.230 nan 0.000 0.492 51 T N -0.520 113.894 114.554 -0.234 0.000 2.896 51 T HA 0.030 4.379 4.350 -0.001 0.000 0.263 51 T C 1.822 176.218 174.700 -0.507 0.000 1.050 51 T CA 1.486 63.295 62.100 -0.485 0.000 1.140 51 T CB -0.482 68.083 68.868 -0.506 0.000 0.877 51 T HN 0.681 nan 8.240 nan 0.000 0.457 52 G N 1.271 109.926 108.800 -0.241 0.000 2.408 52 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.217 52 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.217 52 G C 1.496 176.395 174.900 -0.002 0.000 1.150 52 G CA 0.781 45.827 45.100 -0.090 0.000 0.776 52 G HN 0.419 nan 8.290 nan 0.000 0.542 53 K N -0.269 120.124 120.400 -0.010 0.000 1.973 53 K HA -0.138 4.182 4.320 -0.001 0.000 0.210 53 K C 2.260 178.921 176.600 0.102 0.000 1.045 53 K CA 1.399 57.711 56.287 0.043 0.000 0.937 53 K CB -0.408 32.110 32.500 0.030 0.000 0.721 53 K HN 0.349 nan 8.250 nan 0.000 0.438 54 H N -0.305 118.788 119.070 0.039 0.000 2.319 54 H HA -0.175 4.380 4.556 -0.001 0.000 0.297 54 H C 1.760 177.277 175.328 0.315 0.000 1.097 54 H CA 2.389 58.525 56.048 0.147 0.000 1.285 54 H CB -0.219 29.650 29.762 0.178 0.000 1.368 54 H HN 0.203 nan 8.280 nan 0.000 0.495 55 F N -0.244 119.667 119.950 -0.066 0.000 2.126 55 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 55 F C 2.457 178.277 175.800 0.034 0.000 1.096 55 F CA 1.011 58.905 58.000 -0.178 0.000 1.255 55 F CB -1.238 37.662 39.000 -0.166 0.000 0.997 55 F HN 0.282 nan 8.300 nan 0.000 0.479 56 L N 0.469 121.834 121.223 0.236 0.000 2.005 56 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 56 L C 1.999 178.928 176.870 0.099 0.000 1.072 56 L CA 1.836 56.778 54.840 0.170 0.000 0.744 56 L CB -1.161 40.975 42.059 0.127 0.000 0.895 56 L HN 0.088 nan 8.230 nan 0.000 0.433 57 N N -0.762 117.967 118.700 0.047 0.000 2.018 57 N HA -0.290 4.450 4.740 -0.001 0.000 0.196 57 N C 1.797 177.278 175.510 -0.047 0.000 1.043 57 N CA 1.690 54.740 53.050 -0.000 0.000 0.856 57 N CB -0.196 38.292 38.487 0.001 0.000 1.042 57 N HN 0.477 nan 8.380 nan 0.000 0.423 58 E N 1.117 121.245 120.200 -0.120 0.000 2.058 58 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 58 E C 1.990 178.548 176.600 -0.071 0.000 0.997 58 E CA 1.238 57.550 56.400 -0.147 0.000 0.801 58 E CB 0.082 29.684 29.700 -0.163 0.000 0.746 58 E HN 0.371 nan 8.360 nan 0.000 0.450 59 Q N -0.260 119.579 119.800 0.064 0.000 2.135 59 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 59 Q C 2.259 178.393 176.000 0.223 0.000 0.981 59 Q CA 1.617 57.531 55.803 0.186 0.000 0.856 59 Q CB 0.064 28.952 28.738 0.249 0.000 0.902 59 Q HN 0.219 nan 8.270 nan 0.000 0.425 60 V N 0.727 120.697 119.914 0.094 0.000 2.515 60 V HA -0.222 3.897 4.120 -0.001 0.000 0.250 60 V C 2.091 178.163 176.094 -0.037 0.000 1.058 60 V CA 1.073 63.390 62.300 0.029 0.000 1.064 60 V CB -0.381 31.450 31.823 0.013 0.000 0.675 60 V HN 0.399 nan 8.190 nan 0.000 0.461 61 L N -0.909 120.257 121.223 -0.094 0.000 2.056 61 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 61 L C 2.346 179.099 176.870 -0.194 0.000 1.078 61 L CA 2.068 56.793 54.840 -0.192 0.000 0.749 61 L CB -0.724 41.136 42.059 -0.332 0.000 0.901 61 L HN 0.355 nan 8.230 nan 0.000 0.433 62 M N -1.210 118.304 119.600 -0.143 0.000 2.132 62 M HA -0.220 4.260 4.480 -0.001 0.000 0.263 62 M C 2.077 178.409 176.300 0.054 0.000 1.065 62 M CA 1.545 56.826 55.300 -0.031 0.000 1.122 62 M CB -0.347 32.345 32.600 0.153 0.000 1.365 62 M HN 0.278 nan 8.290 nan 0.000 0.411 63 Q N -0.104 119.682 119.800 -0.024 0.000 2.364 63 Q HA -0.047 4.292 4.340 -0.001 0.000 0.207 63 Q C 2.148 178.091 176.000 -0.096 0.000 0.970 63 Q CA 1.085 56.788 55.803 -0.167 0.000 0.888 63 Q CB -0.135 28.447 28.738 -0.261 0.000 0.951 63 Q HN 0.547 nan 8.270 nan 0.000 0.469 64 A N 0.381 123.160 122.820 -0.069 0.000 1.898 64 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 64 A C 2.000 179.559 177.584 -0.042 0.000 1.181 64 A CA 1.286 53.287 52.037 -0.060 0.000 0.620 64 A CB -0.111 18.847 19.000 -0.070 0.000 0.819 64 A HN 0.150 nan 8.150 nan 0.000 0.442 65 S N -0.079 115.603 115.700 -0.030 0.000 2.622 65 S HA 0.189 4.658 4.470 -0.001 0.000 0.236 65 S C -0.328 174.294 174.600 0.037 0.000 0.956 65 S CA -0.206 57.997 58.200 0.005 0.000 0.971 65 S CB -0.276 62.933 63.200 0.014 0.000 0.782 65 S HN 0.550 nan 8.310 nan 0.000 0.468 66 Q N 0.650 120.455 119.800 0.008 0.000 2.437 66 Q HA -0.254 4.086 4.340 -0.001 0.000 0.354 66 Q C -0.429 175.614 176.000 0.072 0.000 1.402 66 Q CA 0.340 56.141 55.803 -0.004 0.000 1.020 66 Q CB -1.770 26.950 28.738 -0.030 0.000 1.220 66 Q HN 0.742 nan 8.270 nan 0.000 0.368 67 Y N 0.704 121.001 120.300 -0.006 0.000 2.810 67 Y HA -0.208 4.341 4.550 -0.001 0.000 0.332 67 Y C 1.659 177.588 175.900 0.047 0.000 1.243 67 Y CA 1.036 59.179 58.100 0.073 0.000 1.537 67 Y CB 0.568 39.126 38.460 0.163 0.000 1.265 67 Y HN 0.476 nan 8.280 nan 0.000 0.572 68 Q N 4.078 123.610 119.800 -0.448 0.000 2.119 68 Q HA -0.143 4.197 4.340 -0.001 0.000 0.201 68 Q C 0.037 175.495 176.000 -0.904 0.000 0.972 68 Q CA 1.451 56.845 55.803 -0.682 0.000 0.847 68 Q CB -0.066 28.190 28.738 -0.804 0.000 0.903 68 Q HN 0.759 nan 8.270 nan 0.000 0.433 69 F N -0.164 119.203 119.950 -0.972 0.000 2.925 69 F HA 0.188 4.715 4.527 -0.001 0.000 0.302 69 F C 0.683 176.411 175.800 -0.120 0.000 1.189 69 F CA -0.729 56.979 58.000 -0.486 0.000 1.346 69 F CB -0.120 38.668 39.000 -0.353 0.000 0.954 69 F HN 0.117 nan 8.300 nan 0.000 0.506 70 Y N 1.218 121.509 120.300 -0.014 0.000 2.114 70 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 70 Y C 1.913 177.910 175.900 0.161 0.000 1.143 70 Y CA 1.886 60.106 58.100 0.200 0.000 1.135 70 Y CB -0.021 38.513 38.460 0.123 0.000 0.980 70 Y HN 0.048 nan 8.280 nan 0.000 0.499 71 D N -0.013 120.525 120.400 0.230 0.000 2.149 71 D HA -0.213 4.426 4.640 -0.001 0.000 0.198 71 D C 1.947 178.291 176.300 0.074 0.000 0.990 71 D CA 1.858 55.936 54.000 0.131 0.000 0.839 71 D CB -0.367 40.519 40.800 0.144 0.000 0.948 71 D HN 0.750 nan 8.370 nan 0.000 0.460 72 E N -0.419 119.851 120.200 0.117 0.000 2.072 72 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 72 E C 1.971 178.620 176.600 0.082 0.000 0.985 72 E CA 1.230 57.694 56.400 0.106 0.000 0.801 72 E CB -0.709 29.071 29.700 0.134 0.000 0.750 72 E HN 0.454 nan 8.360 nan 0.000 0.452 73 H N 0.693 119.752 119.070 -0.018 0.000 2.353 73 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 73 H C 2.087 177.193 175.328 -0.370 0.000 1.090 73 H CA 1.889 57.857 56.048 -0.134 0.000 1.327 73 H CB 0.206 29.917 29.762 -0.085 0.000 1.383 73 H HN 0.134 nan 8.280 nan 0.000 0.508 74 K N 0.594 120.863 120.400 -0.219 0.000 2.002 74 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 74 K C 2.606 179.199 176.600 -0.013 0.000 1.048 74 K CA 1.809 57.947 56.287 -0.248 0.000 0.930 74 K CB -0.219 32.093 32.500 -0.312 0.000 0.714 74 K HN 0.268 nan 8.250 nan 0.000 0.438 75 K N 1.557 121.978 120.400 0.035 0.000 2.173 75 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 75 K C 1.868 178.572 176.600 0.174 0.000 1.046 75 K CA 1.979 58.328 56.287 0.103 0.000 0.929 75 K CB -0.655 31.904 32.500 0.098 0.000 0.720 75 K HN 0.336 nan 8.250 nan 0.000 0.453 76 E N -0.027 120.280 120.200 0.179 0.000 2.015 76 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 76 E C 2.002 178.841 176.600 0.399 0.000 0.991 76 E CA 1.301 57.904 56.400 0.338 0.000 0.802 76 E CB -0.585 29.278 29.700 0.271 0.000 0.759 76 E HN 0.852 nan 8.360 nan 0.000 0.447 77 H N 0.787 119.876 119.070 0.031 0.000 2.357 77 H HA -0.140 4.416 4.556 -0.001 0.000 0.296 77 H C 1.929 177.410 175.328 0.255 0.000 1.108 77 H CA 1.300 57.221 56.048 -0.212 0.000 1.273 77 H CB 0.116 29.659 29.762 -0.366 0.000 1.367 77 H HN 0.290 nan 8.280 nan 0.000 0.498 78 E N -0.506 119.896 120.200 0.337 0.000 2.338 78 E HA -0.113 4.237 4.350 -0.001 0.000 0.197 78 E C 2.306 179.069 176.600 0.272 0.000 1.007 78 E CA 0.969 57.535 56.400 0.276 0.000 0.849 78 E CB -0.023 29.786 29.700 0.180 0.000 0.774 78 E HN 0.635 nan 8.360 nan 0.000 0.506 79 T N 0.301 115.030 114.554 0.292 0.000 2.894 79 T HA -0.073 4.276 4.350 -0.001 0.000 0.258 79 T C 1.575 176.399 174.700 0.207 0.000 1.043 79 T CA 0.550 62.822 62.100 0.287 0.000 1.141 79 T CB -0.252 nan 68.868 nan 0.000 0.873 79 T HN 0.020 nan 8.240 nan 0.000 0.449 80 F N 1.406 121.248 119.950 -0.180 0.000 2.234 80 F HA 0.133 4.659 4.527 -0.001 0.000 0.296 80 F C 2.027 177.816 175.800 -0.019 0.000 1.089 80 F CA 0.078 57.871 58.000 -0.346 0.000 1.343 80 F CB -0.044 38.540 39.000 -0.692 0.000 1.040 80 F HN 0.062 nan 8.300 nan 0.000 0.498 81 I N -0.111 120.570 120.570 0.185 0.000 2.286 81 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 81 I C 2.379 178.521 176.117 0.042 0.000 1.115 81 I CA 1.630 62.966 61.300 0.059 0.000 1.392 81 I CB -1.513 36.605 38.000 0.196 0.000 1.065 81 I HN 0.238 nan 8.210 nan 0.000 0.418 82 H N 1.465 120.548 119.070 0.022 0.000 2.389 82 H HA 0.016 4.572 4.556 -0.001 0.000 0.299 82 H C 2.150 177.465 175.328 -0.022 0.000 1.081 82 H CA 1.668 57.724 56.048 0.012 0.000 1.345 82 H CB 0.092 29.881 29.762 0.046 0.000 1.393 82 H HN 0.236 nan 8.280 nan 0.000 0.520 83 A N 0.165 122.913 122.820 -0.119 0.000 1.933 83 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 83 A C 2.199 179.754 177.584 -0.048 0.000 1.175 83 A CA 1.394 53.335 52.037 -0.161 0.000 0.628 83 A CB -0.627 18.380 19.000 0.013 0.000 0.814 83 A HN 0.379 nan 8.150 nan 0.000 0.444 84 L N -0.016 121.082 121.223 -0.208 0.000 2.093 84 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 84 L C 1.434 178.217 176.870 -0.144 0.000 1.085 84 L CA 1.772 56.433 54.840 -0.298 0.000 0.755 84 L CB -0.742 41.017 42.059 -0.501 0.000 0.904 84 L HN 0.291 nan 8.230 nan 0.000 0.435 85 D N -0.799 119.531 120.400 -0.117 0.000 2.317 85 D HA -0.006 4.634 4.640 -0.001 0.000 0.211 85 D C 0.631 176.893 176.300 -0.064 0.000 0.966 85 D CA 0.655 54.615 54.000 -0.067 0.000 0.876 85 D CB 0.024 40.817 40.800 -0.012 0.000 0.927 85 D HN 0.392 nan 8.370 nan 0.000 0.519 86 N N 0.257 118.884 118.700 -0.122 0.000 2.599 86 N HA -0.007 4.733 4.740 -0.001 0.000 0.309 86 N C -0.526 174.945 175.510 -0.065 0.000 1.743 86 N CA -0.303 52.667 53.050 -0.132 0.000 0.918 86 N CB 0.712 39.032 38.487 -0.278 0.000 1.339 86 N HN 0.213 nan 8.380 nan 0.000 0.493 87 W N 1.792 122.965 121.300 -0.212 0.000 2.347 87 W HA -0.061 4.598 4.660 -0.000 0.000 0.333 87 W C 0.649 177.069 176.519 -0.165 0.000 1.383 87 W CA 0.469 57.698 57.345 -0.194 0.000 1.283 87 W CB 0.535 29.902 29.460 -0.155 0.000 1.253 87 W HN 0.235 nan 8.180 nan 0.000 0.563 88 K N 4.012 123.898 120.400 -0.856 0.000 2.387 88 K HA 0.305 4.625 4.320 -0.001 0.000 0.203 88 K C 1.056 177.124 176.600 -0.888 0.000 1.030 88 K CA 0.526 56.394 56.287 -0.698 0.000 1.099 88 K CB 0.140 32.330 32.500 -0.517 0.000 0.863 88 K HN 1.091 nan 8.250 nan 0.000 0.529 89 G N 0.663 108.467 108.800 -1.661 0.000 2.159 89 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.256 89 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.256 89 G C 0.063 174.576 174.900 -0.644 0.000 0.977 89 G CA 0.150 44.666 45.100 -0.974 0.000 0.652 89 G HN 0.518 nan 8.290 nan 0.000 0.531 90 D N 1.063 120.940 120.400 -0.872 0.000 2.545 90 D HA 0.486 5.125 4.640 -0.001 0.000 0.227 90 D C 1.871 178.215 176.300 0.074 0.000 1.150 90 D CA 0.777 54.586 54.000 -0.317 0.000 1.046 90 D CB 0.200 40.816 40.800 -0.308 0.000 1.098 90 D HN 0.730 nan 8.370 nan 0.000 0.502 91 V N 2.929 122.964 119.914 0.202 0.000 3.305 91 V HA -0.143 3.976 4.120 -0.001 0.000 0.269 91 V C 2.222 178.438 176.094 0.204 0.000 1.157 91 V CA 1.333 63.843 62.300 0.349 0.000 1.157 91 V CB -0.350 31.617 31.823 0.241 0.000 0.772 91 V HN 0.222 nan 8.190 nan 0.000 0.498 92 K N -1.443 119.066 120.400 0.182 0.000 2.067 92 K HA -0.048 4.272 4.320 -0.001 0.000 0.203 92 K C 1.811 178.541 176.600 0.217 0.000 1.048 92 K CA 1.246 57.617 56.287 0.141 0.000 0.954 92 K CB -0.200 32.370 32.500 0.117 0.000 0.737 92 K HN 0.795 nan 8.250 nan 0.000 0.444 93 W N 1.654 123.023 121.300 0.114 0.000 2.332 93 W HA -0.280 4.379 4.660 -0.001 0.000 0.321 93 W C 1.953 178.651 176.519 0.300 0.000 1.219 93 W CA 2.512 59.968 57.345 0.184 0.000 1.277 93 W CB -0.639 28.906 29.460 0.142 0.000 1.161 93 W HN 0.096 nan 8.180 nan 0.000 0.476 94 A N 0.770 123.864 122.820 0.456 0.000 1.940 94 A HA -0.328 3.991 4.320 -0.001 0.000 0.221 94 A C 1.981 179.618 177.584 0.088 0.000 1.190 94 A CA 2.560 54.778 52.037 0.301 0.000 0.647 94 A CB -0.960 18.412 19.000 0.620 0.000 0.821 94 A HN 0.487 nan 8.150 nan 0.000 0.457 95 K N -0.260 120.135 120.400 -0.009 0.000 2.057 95 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 95 K C 2.472 179.133 176.600 0.100 0.000 1.049 95 K CA 1.651 57.820 56.287 -0.198 0.000 0.931 95 K CB -0.194 32.049 32.500 -0.429 0.000 0.714 95 K HN 0.715 nan 8.250 nan 0.000 0.440 96 S N -0.341 115.397 115.700 0.063 0.000 2.414 96 S HA -0.137 4.332 4.470 -0.001 0.000 0.227 96 S C 1.782 176.373 174.600 -0.015 0.000 1.022 96 S CA 0.064 58.309 58.200 0.075 0.000 0.958 96 S CB -0.518 62.724 63.200 0.070 0.000 0.797 96 S HN 0.500 nan 8.310 nan 0.000 0.493 97 W N 1.201 122.292 121.300 -0.349 0.000 2.355 97 W HA -0.116 4.543 4.660 -0.001 0.000 0.309 97 W C 2.216 178.528 176.519 -0.345 0.000 1.206 97 W CA 1.451 58.520 57.345 -0.459 0.000 1.284 97 W CB -0.485 28.427 29.460 -0.913 0.000 1.145 97 W HN 0.370 nan 8.180 nan 0.000 0.502 98 Y N -0.141 120.124 120.300 -0.060 0.000 2.314 98 Y HA -0.155 4.395 4.550 -0.001 0.000 0.293 98 Y C 2.191 177.969 175.900 -0.204 0.000 1.129 98 Y CA 1.919 59.918 58.100 -0.169 0.000 1.201 98 Y CB -0.740 37.537 38.460 -0.305 0.000 0.999 98 Y HN -0.194 nan 8.280 nan 0.000 0.541 99 V N 0.657 120.505 119.914 -0.110 0.000 2.515 99 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 99 V C 2.048 178.023 176.094 -0.199 0.000 1.058 99 V CA 2.008 64.287 62.300 -0.035 0.000 1.064 99 V CB -0.492 31.476 31.823 0.242 0.000 0.675 99 V HN 0.479 nan 8.190 nan 0.000 0.461 100 N N -0.634 117.913 118.700 -0.255 0.000 2.251 100 N HA -0.132 4.607 4.740 -0.001 0.000 0.181 100 N C 1.859 177.046 175.510 -0.539 0.000 1.019 100 N CA 1.257 54.120 53.050 -0.312 0.000 0.862 100 N CB -0.207 38.168 38.487 -0.186 0.000 0.992 100 N HN 0.595 nan 8.380 nan 0.000 0.429 101 H N 1.745 120.336 119.070 -0.798 0.000 2.319 101 H HA -0.051 4.504 4.556 -0.001 0.000 0.297 101 H C 2.087 177.018 175.328 -0.662 0.000 1.097 101 H CA 1.688 57.230 56.048 -0.843 0.000 1.285 101 H CB -0.338 28.849 29.762 -0.957 0.000 1.368 101 H HN 0.217 nan 8.280 nan 0.000 0.495 102 I N -0.225 119.885 120.570 -0.766 0.000 2.353 102 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 102 I C 1.594 177.025 176.117 -1.143 0.000 1.119 102 I CA 1.296 62.130 61.300 -0.776 0.000 1.417 102 I CB -0.144 37.457 38.000 -0.666 0.000 1.078 102 I HN 0.199 nan 8.210 nan 0.000 0.421 103 K N -0.246 119.378 120.400 -1.292 0.000 2.432 103 K HA -0.057 4.262 4.320 -0.001 0.000 0.196 103 K C 1.661 177.659 176.600 -1.003 0.000 1.038 103 K CA 1.424 56.619 56.287 -1.820 0.000 0.986 103 K CB 0.143 31.297 32.500 -2.242 0.000 0.782 103 K HN 0.561 nan 8.250 nan 0.000 0.485 104 T N -2.157 112.016 114.554 -0.635 0.000 3.232 104 T HA 0.094 4.444 4.350 -0.001 0.000 0.259 104 T C 1.703 176.193 174.700 -0.350 0.000 0.987 104 T CA -0.284 61.630 62.100 -0.310 0.000 1.096 104 T CB 0.066 68.829 68.868 -0.174 0.000 1.131 104 T HN -0.168 nan 8.240 nan 0.000 0.445 105 I N 2.499 122.748 120.570 -0.535 0.000 2.277 105 I HA 0.071 4.241 4.170 -0.001 0.000 0.243 105 I C 2.000 177.745 176.117 -0.621 0.000 1.094 105 I CA 1.325 62.248 61.300 -0.629 0.000 1.393 105 I CB -1.122 36.343 38.000 -0.893 0.000 1.078 105 I HN 0.287 nan 8.210 nan 0.000 0.417 106 D N 0.684 120.668 120.400 -0.694 0.000 2.123 106 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 106 D C 2.319 178.211 176.300 -0.679 0.000 0.976 106 D CA 1.018 54.627 54.000 -0.652 0.000 0.831 106 D CB -0.368 40.257 40.800 -0.291 0.000 0.974 106 D HN 0.261 nan 8.370 nan 0.000 0.469 107 F N 1.068 120.710 119.950 -0.512 0.000 2.236 107 F HA -0.244 4.282 4.527 -0.001 0.000 0.302 107 F C 2.688 178.363 175.800 -0.210 0.000 1.073 107 F CA 0.898 58.713 58.000 -0.308 0.000 1.336 107 F CB -0.058 38.805 39.000 -0.228 0.000 1.040 107 F HN 0.058 nan 8.300 nan 0.000 0.507 108 K N 0.705 121.080 120.400 -0.041 0.000 2.209 108 K HA -0.208 4.111 4.320 -0.001 0.000 0.204 108 K C 1.274 178.009 176.600 0.224 0.000 1.048 108 K CA 1.650 57.959 56.287 0.036 0.000 0.940 108 K CB -1.761 30.716 32.500 -0.038 0.000 0.729 108 K HN 0.659 nan 8.250 nan 0.000 0.451 109 Y N 0.219 120.631 120.300 0.186 0.000 2.490 109 Y HA 0.400 4.951 4.550 0.000 0.000 0.281 109 Y C 0.141 176.144 175.900 0.172 0.000 1.174 109 Y CA -1.153 56.954 58.100 0.012 0.000 1.295 109 Y CB -1.026 37.155 38.460 -0.465 0.000 1.062 109 Y HN 0.042 nan 8.280 nan 0.000 0.522 110 K N 1.525 122.212 120.400 0.479 0.000 2.453 110 K HA 0.281 4.601 4.320 -0.001 0.000 0.280 110 K C 1.193 177.967 176.600 0.290 0.000 1.045 110 K CA 1.062 57.590 56.287 0.401 0.000 1.059 110 K CB -0.163 32.407 32.500 0.117 0.000 0.901 110 K HN 0.631 nan 8.250 nan 0.000 0.475 111 G N 2.934 111.936 108.800 0.337 0.000 2.179 111 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 111 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 111 G C 0.431 175.478 174.900 0.246 0.000 0.977 111 G CA 0.237 45.474 45.100 0.229 0.000 0.641 111 G HN 0.642 nan 8.290 nan 0.000 0.533 112 K N -0.284 120.290 120.400 0.290 0.000 2.447 112 K HA 0.470 4.789 4.320 -0.001 0.000 0.205 112 K C 0.829 177.492 176.600 0.105 0.000 1.059 112 K CA 0.601 57.029 56.287 0.235 0.000 1.065 112 K CB 0.659 33.389 32.500 0.384 0.000 0.885 112 K HN 0.729 nan 8.250 nan 0.000 0.545 113 I N 0.000 120.566 120.570 -0.006 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 113 I CA 0.000 61.167 61.300 -0.222 0.000 1.566 113 I CB 0.000 37.681 38.000 -0.532 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494