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 1cka_1_A DATA FIRST_RESID 134 DATA SEQUENCE AEYVRALFDF NGNDEEDLPF KKGDILRIRD KPEEQWWNAE DSEGKRGMIP DATA SEQUENCE VPYVEKY 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 134 A HA 0.000 nan 4.320 nan 0.000 0.244 134 A C 0.000 177.450 177.584 -0.223 0.000 1.274 134 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 134 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 135 E N 2.128 122.103 120.200 -0.374 0.000 2.113 135 E HA 0.323 nan 4.350 nan 0.000 0.273 135 E C -1.848 174.524 176.600 -0.380 0.000 0.924 135 E CA -0.825 55.426 56.400 -0.248 0.000 0.764 135 E CB 0.855 30.449 29.700 -0.177 0.000 1.104 135 E HN 0.139 8.252 8.360 -0.412 0.000 0.406 136 Y N 2.862 123.198 120.300 0.060 0.000 2.468 136 Y HA 0.743 nan 4.550 nan 0.000 0.342 136 Y C -1.246 174.709 175.900 0.090 0.000 1.021 136 Y CA -1.461 56.649 58.100 0.017 0.000 1.079 136 Y CB 2.825 41.221 38.460 -0.106 0.000 1.226 136 Y HN 0.075 8.485 8.280 0.216 0.000 0.460 137 V N -3.871 116.155 119.914 0.186 0.000 3.074 137 V HA 0.878 nan 4.120 nan 0.000 0.314 137 V C -2.321 173.803 176.094 0.051 0.000 1.117 137 V CA -3.205 59.180 62.300 0.142 0.000 1.014 137 V CB 3.864 35.743 31.823 0.093 0.000 1.057 137 V HN 0.998 9.268 8.190 0.135 0.000 0.438 138 R N 0.865 121.397 120.500 0.054 0.000 2.562 138 R HA 0.698 nan 4.340 nan 0.000 0.298 138 R C -1.280 174.987 176.300 -0.055 0.000 0.961 138 R CA -2.457 53.647 56.100 0.007 0.000 0.881 138 R CB 4.122 34.481 30.300 0.100 0.000 1.159 138 R HN 0.785 9.104 8.270 0.082 0.000 0.450 139 A N 6.063 128.816 122.820 -0.112 0.000 2.492 139 A HA 0.185 nan 4.320 nan 0.000 0.254 139 A C -0.088 177.518 177.584 0.038 0.000 1.091 139 A CA 0.142 52.139 52.037 -0.067 0.000 0.768 139 A CB 0.347 19.347 19.000 0.001 0.000 1.028 139 A HN 0.975 9.055 8.150 -0.117 0.000 0.498 140 L N 3.765 125.035 121.223 0.078 0.000 2.416 140 L HA 0.042 nan 4.340 nan 0.000 0.216 140 L C -0.168 176.429 176.870 -0.454 0.000 1.098 140 L CA 1.817 56.581 54.840 -0.128 0.000 0.840 140 L CB 0.843 42.886 42.059 -0.028 0.000 0.981 140 L HN 1.009 9.228 8.230 0.166 0.111 0.462 141 F N -3.867 116.158 119.950 0.125 0.000 2.662 141 F HA 0.074 nan 4.527 nan 0.000 0.312 141 F C -1.699 174.274 175.800 0.288 0.000 1.113 141 F CA -1.493 56.561 58.000 0.089 0.000 0.951 141 F CB 3.876 42.762 39.000 -0.190 0.000 1.344 141 F HN -0.748 7.777 8.300 0.437 0.037 0.462 142 D N -0.576 120.057 120.400 0.388 0.000 2.362 142 D HA 0.194 nan 4.640 nan 0.000 0.242 142 D C -1.851 174.599 176.300 0.250 0.000 1.132 142 D CA 0.195 54.354 54.000 0.264 0.000 0.907 142 D CB 0.605 41.498 40.800 0.155 0.000 1.195 142 D HN -0.110 8.474 8.370 0.357 0.000 0.429 143 F N -0.042 119.702 119.950 -0.342 0.000 2.588 143 F HA 0.320 nan 4.527 nan 0.000 0.314 143 F C -2.265 173.299 175.800 -0.394 0.000 1.134 143 F CA -1.112 56.602 58.000 -0.476 0.000 0.961 143 F CB 3.814 42.109 39.000 -1.176 0.000 1.239 143 F HN 0.327 8.497 8.300 -0.216 0.000 0.448 144 N N 5.448 123.599 118.700 -0.916 0.000 2.564 144 N HA 0.071 nan 4.740 nan 0.000 0.202 144 N C -0.478 174.416 175.510 -1.026 0.000 1.052 144 N CA 0.699 53.303 53.050 -0.743 0.000 0.872 144 N CB 1.237 39.510 38.487 -0.357 0.000 1.303 144 N HN 0.426 8.354 8.380 -0.753 0.000 0.440 145 G N -0.295 107.769 108.800 -1.227 0.000 2.722 145 G HA2 -0.291 nan 3.960 nan 0.000 0.686 145 G HA3 -0.291 nan 3.960 nan 0.000 0.686 145 G C -0.755 173.978 174.900 -0.279 0.000 1.282 145 G CA -0.131 44.535 45.100 -0.722 0.000 0.817 145 G HN -0.332 7.313 8.290 -1.075 0.000 0.605 146 N N 1.238 119.867 118.700 -0.119 0.000 2.254 146 N HA 0.047 nan 4.740 nan 0.000 0.190 146 N C -0.855 174.609 175.510 -0.076 0.000 1.107 146 N CA 0.391 53.390 53.050 -0.085 0.000 0.869 146 N CB 1.163 39.621 38.487 -0.047 0.000 0.983 146 N HN 0.346 8.743 8.380 -0.046 -0.045 0.487 147 D N 0.643 120.996 120.400 -0.078 0.000 2.181 147 D HA 0.220 nan 4.640 nan 0.000 0.248 147 D C 0.526 176.792 176.300 -0.057 0.000 1.020 147 D CA -0.880 53.074 54.000 -0.077 0.000 0.891 147 D CB 1.573 42.305 40.800 -0.114 0.000 1.187 147 D HN -0.586 7.966 8.370 -0.072 -0.225 0.443 148 E N 1.869 122.041 120.200 -0.047 0.000 2.265 148 E HA -0.299 nan 4.350 nan 0.000 0.196 148 E C 0.407 177.001 176.600 -0.009 0.000 0.996 148 E CA 2.589 58.972 56.400 -0.029 0.000 0.832 148 E CB -0.310 29.375 29.700 -0.025 0.000 0.756 148 E HN 0.604 8.934 8.360 -0.050 0.000 0.491 149 E N -4.104 116.088 120.200 -0.013 0.000 2.427 149 E HA -0.099 nan 4.350 nan 0.000 0.196 149 E C -0.369 176.272 176.600 0.068 0.000 1.028 149 E CA 0.017 56.425 56.400 0.014 0.000 0.864 149 E CB -0.417 29.274 29.700 -0.015 0.000 0.813 149 E HN -0.125 8.182 8.360 -0.036 0.031 0.514 150 D N 1.034 121.484 120.400 0.082 0.000 2.382 150 D HA 0.021 nan 4.640 nan 0.000 0.245 150 D C -0.445 175.984 176.300 0.215 0.000 1.120 150 D CA 0.824 54.955 54.000 0.219 0.000 0.890 150 D CB 0.632 41.559 40.800 0.211 0.000 1.201 150 D HN -0.581 7.636 8.370 0.029 0.170 0.433 151 L N 3.208 124.649 121.223 0.364 0.000 2.264 151 L HA 0.431 nan 4.340 nan 0.000 0.287 151 L C -2.046 175.054 176.870 0.383 0.000 1.039 151 L CA -3.202 51.831 54.840 0.321 0.000 0.829 151 L CB 1.479 43.745 42.059 0.345 0.000 1.211 151 L HN -0.029 8.408 8.230 0.514 0.101 0.427 152 P HA 0.403 nan 4.420 nan 0.000 0.272 152 P C -2.151 175.279 177.300 0.217 0.000 1.223 152 P CA -0.273 62.824 63.100 -0.004 0.000 0.784 152 P CB 0.704 32.362 31.700 -0.071 0.000 0.923 153 F N -2.648 117.428 119.950 0.211 0.000 2.779 153 F HA 0.462 nan 4.527 nan 0.000 0.316 153 F C -2.512 173.393 175.800 0.175 0.000 1.164 153 F CA -1.736 56.371 58.000 0.179 0.000 0.924 153 F CB 2.140 41.255 39.000 0.192 0.000 1.348 153 F HN 0.478 8.599 8.300 -0.299 0.000 0.467 154 K N -1.505 119.170 120.400 0.459 0.000 2.328 154 K HA 0.549 nan 4.320 nan 0.000 0.246 154 K C -1.103 175.694 176.600 0.328 0.000 0.955 154 K CA -2.589 53.881 56.287 0.305 0.000 0.817 154 K CB 3.102 35.703 32.500 0.169 0.000 1.208 154 K HN 0.528 9.422 8.250 0.454 -0.371 0.432 155 K N 1.988 122.532 120.400 0.240 0.000 2.504 155 K HA -0.552 nan 4.320 nan 0.000 0.278 155 K C 0.572 177.219 176.600 0.079 0.000 1.025 155 K CA 2.364 58.733 56.287 0.136 0.000 1.093 155 K CB -0.179 32.330 32.500 0.015 0.000 0.873 155 K HN 0.202 8.969 8.250 0.212 -0.391 0.483 156 G N 6.782 115.611 108.800 0.047 0.000 2.254 156 G HA2 -0.431 nan 3.960 nan 0.000 0.225 156 G HA3 -0.431 nan 3.960 nan 0.000 0.225 156 G C -0.310 174.603 174.900 0.020 0.000 1.003 156 G CA -0.409 44.706 45.100 0.025 0.000 0.622 156 G HN 0.782 8.975 8.290 0.042 0.122 0.507 157 D N 2.238 122.662 120.400 0.040 0.000 2.423 157 D HA 0.025 nan 4.640 nan 0.000 0.238 157 D C -0.552 175.709 176.300 -0.064 0.000 1.142 157 D CA 1.374 55.379 54.000 0.009 0.000 0.884 157 D CB 0.680 41.516 40.800 0.060 0.000 1.199 157 D HN -0.174 8.180 8.370 0.092 0.071 0.438 158 I N 1.557 122.072 120.570 -0.091 0.000 2.339 158 I HA 0.471 nan 4.170 nan 0.000 0.290 158 I C -1.039 175.030 176.117 -0.081 0.000 0.994 158 I CA -1.326 59.878 61.300 -0.159 0.000 1.191 158 I CB 0.225 38.019 38.000 -0.343 0.000 1.343 158 I HN 0.001 8.169 8.210 -0.069 0.000 0.458 159 L N 4.554 125.747 121.223 -0.050 0.000 2.354 159 L HA 0.658 nan 4.340 nan 0.000 0.269 159 L C -1.721 175.188 176.870 0.066 0.000 1.005 159 L CA -1.807 53.031 54.840 -0.003 0.000 0.819 159 L CB 3.045 45.051 42.059 -0.088 0.000 1.311 159 L HN 0.688 8.878 8.230 -0.066 0.000 0.423 160 R N 1.858 122.380 120.500 0.036 0.000 2.346 160 R HA 0.578 nan 4.340 nan 0.000 0.311 160 R C -0.857 175.384 176.300 -0.097 0.000 0.983 160 R CA -1.328 54.690 56.100 -0.137 0.000 0.880 160 R CB 2.083 32.254 30.300 -0.215 0.000 1.100 160 R HN 0.620 8.916 8.270 0.042 0.000 0.453 161 I N 7.099 127.591 120.570 -0.130 0.000 2.416 161 I HA 0.015 nan 4.170 nan 0.000 0.288 161 I C -0.426 175.620 176.117 -0.118 0.000 1.051 161 I CA -0.562 60.696 61.300 -0.070 0.000 1.375 161 I CB -1.206 36.739 38.000 -0.091 0.000 1.407 161 I HN 0.793 8.876 8.210 -0.212 0.000 0.516 162 R N 5.817 126.278 120.500 -0.065 0.000 2.221 162 R HA 0.182 nan 4.340 nan 0.000 0.195 162 R C 0.136 176.387 176.300 -0.082 0.000 0.956 162 R CA 0.359 56.417 56.100 -0.068 0.000 1.064 162 R CB 1.741 32.027 30.300 -0.023 0.000 1.049 162 R HN 0.925 9.084 8.270 -0.010 0.105 0.534 163 D N -2.421 117.932 120.400 -0.078 0.000 2.663 163 D HA 0.179 nan 4.640 nan 0.000 0.233 163 D C -2.494 173.727 176.300 -0.133 0.000 1.240 163 D CA -0.191 53.753 54.000 -0.094 0.000 0.774 163 D CB 3.451 44.237 40.800 -0.022 0.000 1.443 163 D HN -0.590 7.755 8.370 -0.042 0.000 0.441 164 K N 3.593 123.880 120.400 -0.188 0.000 2.762 164 K HA 0.309 nan 4.320 nan 0.000 0.180 164 K C -1.616 174.995 176.600 0.019 0.000 1.067 164 K CA -1.802 54.360 56.287 -0.209 0.000 0.973 164 K CB 0.640 32.798 32.500 -0.570 0.000 1.290 164 K HN 0.137 8.292 8.250 -0.159 0.000 0.604 165 P HA -0.056 nan 4.420 nan 0.000 0.226 165 P C -0.592 176.792 177.300 0.139 0.000 1.153 165 P CA 0.884 64.044 63.100 0.099 0.000 0.777 165 P CB 0.622 32.379 31.700 0.096 0.000 0.794 166 E N -2.284 118.058 120.200 0.236 0.000 2.429 166 E HA 0.206 nan 4.350 nan 0.000 0.276 166 E C -0.730 176.076 176.600 0.342 0.000 0.953 166 E CA -1.696 54.852 56.400 0.246 0.000 0.787 166 E CB 3.186 33.048 29.700 0.270 0.000 1.307 166 E HN -0.704 7.802 8.360 0.323 0.048 0.458 167 E N -0.031 120.324 120.200 0.258 0.000 2.072 167 E HA -0.299 nan 4.350 nan 0.000 0.191 167 E C 1.429 178.143 176.600 0.191 0.000 0.985 167 E CA 3.055 59.619 56.400 0.274 0.000 0.801 167 E CB 0.139 29.930 29.700 0.152 0.000 0.750 167 E HN 0.498 8.976 8.360 0.196 0.000 0.452 168 Q N -4.493 115.327 119.800 0.033 0.000 2.247 168 Q HA 0.091 nan 4.340 nan 0.000 0.211 168 Q C -1.272 174.389 176.000 -0.564 0.000 0.861 168 Q CA -0.248 55.375 55.803 -0.301 0.000 0.949 168 Q CB 0.998 29.589 28.738 -0.246 0.000 1.115 168 Q HN 0.281 8.633 8.270 0.138 0.000 0.507 169 W N -0.510 120.693 121.300 -0.162 0.000 2.647 169 W HA 0.288 nan 4.660 nan 0.000 0.328 169 W C -2.050 174.573 176.519 0.174 0.000 1.018 169 W CA -0.728 56.560 57.345 -0.094 0.000 1.245 169 W CB 2.412 31.860 29.460 -0.021 0.000 1.356 169 W HN -0.910 7.410 8.180 0.233 0.000 0.443 170 W N 2.056 123.453 121.300 0.162 0.000 2.706 170 W HA 0.438 nan 4.660 nan 0.000 0.346 170 W C -1.530 175.057 176.519 0.112 0.000 1.071 170 W CA -3.470 53.934 57.345 0.098 0.000 1.206 170 W CB 2.745 32.218 29.460 0.021 0.000 1.413 170 W HN 0.601 8.877 8.180 0.161 0.000 0.542 171 N N 0.729 119.609 118.700 0.299 0.000 2.455 171 N HA 0.491 nan 4.740 nan 0.000 0.280 171 N C -1.918 173.686 175.510 0.156 0.000 1.055 171 N CA -0.098 53.069 53.050 0.194 0.000 0.961 171 N CB 2.308 40.867 38.487 0.120 0.000 1.121 171 N HN 0.268 8.799 8.380 0.251 0.000 0.476 172 A N 4.037 126.946 122.820 0.147 0.000 2.532 172 A HA 0.794 nan 4.320 nan 0.000 0.290 172 A C -3.092 174.544 177.584 0.086 0.000 1.143 172 A CA -1.552 50.546 52.037 0.103 0.000 0.728 172 A CB 4.221 23.285 19.000 0.107 0.000 1.317 172 A HN 0.855 9.105 8.150 0.166 0.000 0.414 173 E N -1.812 118.421 120.200 0.056 0.000 2.222 173 E HA 0.708 nan 4.350 nan 0.000 0.267 173 E C -1.581 175.056 176.600 0.062 0.000 0.884 173 E CA -2.462 53.972 56.400 0.058 0.000 0.764 173 E CB 3.579 33.300 29.700 0.035 0.000 1.169 173 E HN 0.423 8.699 8.360 0.035 0.105 0.413 174 D N 4.849 125.293 120.400 0.074 0.000 2.466 174 D HA 0.303 nan 4.640 nan 0.000 0.262 174 D C 1.725 178.058 176.300 0.056 0.000 1.177 174 D CA -1.571 52.472 54.000 0.070 0.000 1.035 174 D CB 1.216 42.076 40.800 0.100 0.000 1.105 174 D HN 0.674 9.093 8.370 0.081 0.000 0.551 175 S N -1.756 113.970 115.700 0.044 0.000 2.500 175 S HA -0.260 nan 4.470 nan 0.000 0.239 175 S C 0.833 175.452 174.600 0.032 0.000 0.989 175 S CA 3.121 61.339 58.200 0.030 0.000 0.951 175 S CB -0.518 62.689 63.200 0.012 0.000 0.759 175 S HN 0.306 8.642 8.310 0.044 0.000 0.523 176 E N -0.323 119.901 120.200 0.040 0.000 2.474 176 E HA 0.080 nan 4.350 nan 0.000 0.195 176 E C -0.028 176.594 176.600 0.037 0.000 1.039 176 E CA -0.542 55.880 56.400 0.037 0.000 0.881 176 E CB 0.349 30.073 29.700 0.040 0.000 0.970 176 E HN -0.623 7.922 8.360 0.049 -0.155 0.486 177 G N -0.667 108.159 108.800 0.042 0.000 2.176 177 G HA2 -0.467 nan 3.960 nan 0.000 0.253 177 G HA3 -0.467 nan 3.960 nan 0.000 0.253 177 G C -0.570 174.357 174.900 0.045 0.000 0.979 177 G CA 0.183 45.307 45.100 0.040 0.000 0.641 177 G HN -0.009 8.160 8.290 0.046 0.148 0.530 178 K N 0.561 120.994 120.400 0.055 0.000 2.237 178 K HA -0.005 nan 4.320 nan 0.000 0.270 178 K C -0.750 175.896 176.600 0.076 0.000 1.015 178 K CA 0.211 56.536 56.287 0.063 0.000 0.949 178 K CB 0.940 33.482 32.500 0.071 0.000 0.976 178 K HN -0.265 8.226 8.250 0.058 -0.207 0.472 179 R N -0.168 120.378 120.500 0.075 0.000 2.778 179 R HA 0.661 nan 4.340 nan 0.000 0.277 179 R C -0.503 175.861 176.300 0.108 0.000 0.977 179 R CA -0.895 55.256 56.100 0.086 0.000 0.950 179 R CB 3.300 33.638 30.300 0.064 0.000 1.165 179 R HN 0.117 8.426 8.270 0.066 0.000 0.474 180 G N -0.318 108.565 108.800 0.138 0.000 2.322 180 G HA2 0.191 nan 3.960 nan 0.000 0.295 180 G HA3 0.191 nan 3.960 nan 0.000 0.295 180 G C -2.941 172.092 174.900 0.222 0.000 1.369 180 G CA 0.573 45.773 45.100 0.166 0.000 0.821 180 G HN 0.262 8.636 8.290 0.139 0.000 0.536 181 M N 0.376 120.130 119.600 0.257 0.000 2.211 181 M HA 0.722 nan 4.480 nan 0.000 0.356 181 M C -0.383 176.206 176.300 0.482 0.000 1.216 181 M CA -1.628 53.882 55.300 0.351 0.000 1.134 181 M CB 0.172 32.947 32.600 0.291 0.000 1.564 181 M HN 0.316 8.626 8.290 0.220 0.112 0.463 182 I N -3.183 117.616 120.570 0.383 0.000 2.647 182 I HA 0.772 nan 4.170 nan 0.000 0.295 182 I C -2.534 173.316 176.117 -0.446 0.000 1.078 182 I CA -3.839 57.507 61.300 0.077 0.000 1.048 182 I CB 3.471 41.556 38.000 0.141 0.000 1.239 182 I HN 0.874 9.302 8.210 0.364 0.000 0.421 183 P HA 0.172 nan 4.420 nan 0.000 0.282 183 P C 0.596 177.365 177.300 -0.886 0.000 1.274 183 P CA -0.605 61.549 63.100 -1.576 0.000 0.770 183 P CB -0.011 30.559 31.700 -1.883 0.000 0.867 184 V N 5.400 124.763 119.914 -0.918 0.000 2.324 184 V HA -0.341 nan 4.120 nan 0.000 0.250 184 V C 0.253 176.091 176.094 -0.427 0.000 1.060 184 V CA 5.960 67.777 62.300 -0.805 0.000 1.042 184 V CB -2.858 28.297 31.823 -1.113 0.000 0.650 184 V HN 0.821 8.254 8.190 -1.080 0.109 0.450 185 P HA -0.125 nan 4.420 nan 0.000 0.225 185 P C 0.071 177.421 177.300 0.084 0.000 1.148 185 P CA 2.387 65.430 63.100 -0.095 0.000 0.779 185 P CB -0.310 31.351 31.700 -0.065 0.000 0.780 186 Y N -5.014 115.185 120.300 -0.168 0.000 2.490 186 Y HA 0.010 nan 4.550 nan 0.000 0.281 186 Y C -0.496 175.458 175.900 0.090 0.000 1.174 186 Y CA -0.552 57.585 58.100 0.062 0.000 1.295 186 Y CB 0.102 38.638 38.460 0.127 0.000 1.062 186 Y HN -0.300 7.870 8.280 0.083 0.160 0.522 187 V N -6.815 113.142 119.914 0.071 0.000 3.141 187 V HA 0.797 nan 4.120 nan 0.000 0.312 187 V C -2.219 173.869 176.094 -0.011 0.000 1.157 187 V CA -3.499 58.791 62.300 -0.015 0.000 1.041 187 V CB 3.438 35.183 31.823 -0.130 0.000 1.071 187 V HN -0.470 7.552 8.190 -0.009 0.162 0.441 188 E N -1.485 118.723 120.200 0.013 0.000 2.369 188 E HA 0.400 nan 4.350 nan 0.000 0.270 188 E C -1.189 175.461 176.600 0.083 0.000 0.909 188 E CA -2.114 54.309 56.400 0.038 0.000 0.775 188 E CB 3.306 33.026 29.700 0.032 0.000 1.270 188 E HN 0.574 8.941 8.360 0.011 0.000 0.445 189 K N 0.428 120.887 120.400 0.098 0.000 2.382 189 K HA 0.111 nan 4.320 nan 0.000 0.275 189 K C -0.740 175.960 176.600 0.166 0.000 1.009 189 K CA -0.360 56.011 56.287 0.141 0.000 0.970 189 K CB -0.497 32.069 32.500 0.111 0.000 0.934 189 K HN 0.359 8.654 8.250 0.075 0.000 0.479 190 Y N 0.000 120.346 120.300 0.077 0.000 2.660 190 Y HA 0.000 nan 4.550 nan 0.000 0.201 190 Y CA 0.000 58.139 58.100 0.064 0.000 1.940 190 Y CB 0.000 38.519 38.460 0.098 0.000 1.050 190 Y HN 0.000 8.474 8.280 0.323 0.000 0.758