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 3gqx_1_A DATA FIRST_RESID 240 DATA SEQUENCE AGGLEDYIDK AMDDVAPNLK ALVGAKLGAR LISLAGGLKE LAMLPSSTIQ DATA SEQUENCE VLGAEXXXXX XXXXXXXXXX HGVIYQYPAI NRSPWWQRGK IARALAGKLA DATA SEQUENCE IAARVDYFSG EYIAEELKKE LEARIKEIKE K 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 240 A HA 0.000 nan 4.320 nan 0.000 0.244 240 A C 0.000 177.539 177.584 -0.075 0.000 1.274 240 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 240 A CB 0.000 19.000 19.000 0.001 0.000 0.831 241 G N 0.630 109.397 108.800 -0.055 0.000 2.716 241 G HA2 0.585 4.546 3.960 0.001 0.000 0.333 241 G HA3 0.585 4.546 3.960 0.001 0.000 0.333 241 G C 0.224 175.145 174.900 0.036 0.000 1.168 241 G CA 0.316 45.333 45.100 -0.138 0.000 1.064 241 G HN 1.025 nan 8.290 nan 0.000 0.479 242 G N 1.037 109.831 108.800 -0.009 0.000 2.462 242 G HA2 0.421 4.381 3.960 0.001 0.000 0.319 242 G HA3 0.421 4.381 3.960 0.001 0.000 0.319 242 G C 0.893 175.937 174.900 0.239 0.000 1.171 242 G CA -0.611 44.550 45.100 0.101 0.000 0.920 242 G HN 0.519 nan 8.290 nan 0.000 0.499 243 L N 0.294 121.650 121.223 0.221 0.000 2.046 243 L HA -0.050 4.291 4.340 0.001 0.000 0.208 243 L C 2.560 179.536 176.870 0.177 0.000 1.077 243 L CA 2.571 57.544 54.840 0.222 0.000 0.747 243 L CB -0.521 41.597 42.059 0.098 0.000 0.896 243 L HN 0.854 nan 8.230 nan 0.000 0.432 244 E N -1.113 119.149 120.200 0.104 0.000 2.204 244 E HA -0.226 4.124 4.350 0.001 0.000 0.195 244 E C 1.471 178.105 176.600 0.057 0.000 0.990 244 E CA 1.363 57.804 56.400 0.069 0.000 0.821 244 E CB -0.083 29.643 29.700 0.043 0.000 0.750 244 E HN 0.593 nan 8.360 nan 0.000 0.477 245 D N -0.154 120.267 120.400 0.034 0.000 2.123 245 D HA -0.147 4.494 4.640 0.001 0.000 0.200 245 D C 1.681 177.950 176.300 -0.052 0.000 0.976 245 D CA 0.931 54.903 54.000 -0.047 0.000 0.831 245 D CB -0.476 40.240 40.800 -0.139 0.000 0.974 245 D HN 0.325 nan 8.370 nan 0.000 0.469 246 Y N 1.325 121.629 120.300 0.007 0.000 2.207 246 Y HA -0.123 4.427 4.550 -0.000 0.000 0.287 246 Y C 2.495 178.400 175.900 0.008 0.000 1.156 246 Y CA 0.824 58.928 58.100 0.006 0.000 1.182 246 Y CB -0.298 38.165 38.460 0.006 0.000 0.979 246 Y HN -0.013 nan 8.280 nan 0.000 0.521 247 I N -0.942 119.726 120.570 0.163 0.000 2.584 247 I HA -0.188 3.982 4.170 0.001 0.000 0.255 247 I C 1.766 177.921 176.117 0.063 0.000 1.145 247 I CA 1.235 62.594 61.300 0.098 0.000 1.462 247 I CB -0.330 37.717 38.000 0.078 0.000 1.102 247 I HN 0.104 nan 8.210 nan 0.000 0.433 248 D N 1.614 122.042 120.400 0.047 0.000 2.263 248 D HA -0.174 4.467 4.640 0.001 0.000 0.208 248 D C 2.189 178.504 176.300 0.024 0.000 0.971 248 D CA 1.637 55.654 54.000 0.029 0.000 0.867 248 D CB 0.234 41.042 40.800 0.014 0.000 0.929 248 D HN 0.247 nan 8.370 nan 0.000 0.492 249 K N -0.353 120.062 120.400 0.024 0.000 2.308 249 K HA 0.480 4.801 4.320 0.001 0.000 0.197 249 K C 2.012 178.634 176.600 0.038 0.000 1.049 249 K CA 0.719 57.017 56.287 0.019 0.000 0.991 249 K CB -0.613 31.884 32.500 -0.005 0.000 0.836 249 K HN 0.182 nan 8.250 nan 0.000 0.500 250 A N 0.825 123.680 122.820 0.058 0.000 1.902 250 A HA -0.046 4.274 4.320 0.001 0.000 0.217 250 A C 2.370 179.981 177.584 0.044 0.000 1.181 250 A CA 1.784 53.855 52.037 0.057 0.000 0.623 250 A CB -0.342 18.699 19.000 0.069 0.000 0.818 250 A HN 0.403 nan 8.150 nan 0.000 0.443 251 M N -0.061 119.565 119.600 0.043 0.000 2.213 251 M HA -0.119 4.361 4.480 0.001 0.000 0.263 251 M C 1.347 177.673 176.300 0.044 0.000 1.062 251 M CA 1.206 56.531 55.300 0.041 0.000 1.105 251 M CB -1.406 31.218 32.600 0.041 0.000 1.385 251 M HN 0.344 nan 8.290 nan 0.000 0.417 252 D N 1.105 121.529 120.400 0.040 0.000 2.182 252 D HA -0.160 4.481 4.640 0.001 0.000 0.201 252 D C 0.982 177.305 176.300 0.039 0.000 0.986 252 D CA 1.553 55.576 54.000 0.039 0.000 0.847 252 D CB -0.051 40.763 40.800 0.023 0.000 0.942 252 D HN 0.584 nan 8.370 nan 0.000 0.467 253 D N -1.794 118.627 120.400 0.034 0.000 2.474 253 D HA 0.024 4.664 4.640 0.001 0.000 0.213 253 D C 1.606 177.925 176.300 0.031 0.000 1.120 253 D CA -0.074 53.944 54.000 0.031 0.000 0.836 253 D CB 0.098 40.912 40.800 0.022 0.000 1.019 253 D HN -0.001 nan 8.370 nan 0.000 0.507 254 V N 0.208 120.143 119.914 0.035 0.000 2.685 254 V HA 0.463 4.583 4.120 0.001 0.000 0.244 254 V C 0.891 177.008 176.094 0.037 0.000 1.054 254 V CA 1.119 63.439 62.300 0.034 0.000 1.076 254 V CB 0.184 32.026 31.823 0.032 0.000 0.725 254 V HN 0.445 nan 8.190 nan 0.000 0.467 255 A N -0.540 122.305 122.820 0.041 0.000 2.770 255 A HA 0.548 4.869 4.320 0.001 0.000 0.295 255 A C -2.426 175.191 177.584 0.055 0.000 1.256 255 A CA -0.403 51.658 52.037 0.040 0.000 0.870 255 A CB 0.441 19.455 19.000 0.023 0.000 1.451 255 A HN 0.194 nan 8.150 nan 0.000 0.505 256 P HA -0.068 nan 4.420 nan 0.000 0.218 256 P C 1.362 178.749 177.300 0.145 0.000 1.152 256 P CA 0.997 64.192 63.100 0.159 0.000 0.826 256 P CB 0.318 32.170 31.700 0.253 0.000 0.790 257 N N -0.248 118.463 118.700 0.018 0.000 2.028 257 N HA -0.121 4.620 4.740 0.001 0.000 0.194 257 N C 1.695 177.164 175.510 -0.068 0.000 1.050 257 N CA 0.979 53.946 53.050 -0.139 0.000 0.848 257 N CB -1.255 37.129 38.487 -0.172 0.000 1.038 257 N HN -0.024 nan 8.380 nan 0.000 0.423 258 L N 2.239 123.438 121.223 -0.040 0.000 1.991 258 L HA -0.247 4.093 4.340 0.001 0.000 0.221 258 L C 2.458 179.324 176.870 -0.007 0.000 1.079 258 L CA 1.798 56.620 54.840 -0.031 0.000 0.778 258 L CB -0.993 41.054 42.059 -0.020 0.000 0.893 258 L HN 0.284 nan 8.230 nan 0.000 0.437 259 K N -0.950 119.463 120.400 0.021 0.000 2.074 259 K HA -0.199 4.121 4.320 0.001 0.000 0.209 259 K C 1.830 178.463 176.600 0.055 0.000 1.048 259 K CA 1.729 58.041 56.287 0.042 0.000 0.926 259 K CB -0.283 32.252 32.500 0.057 0.000 0.713 259 K HN 0.339 nan 8.250 nan 0.000 0.444 260 A N 0.544 123.405 122.820 0.070 0.000 2.121 260 A HA -0.039 4.282 4.320 0.001 0.000 0.218 260 A C 1.892 179.506 177.584 0.050 0.000 1.154 260 A CA 0.837 52.928 52.037 0.090 0.000 0.679 260 A CB -0.282 18.817 19.000 0.165 0.000 0.795 260 A HN 0.381 nan 8.150 nan 0.000 0.458 261 L N -0.609 120.619 121.223 0.009 0.000 2.200 261 L HA 0.060 4.400 4.340 0.001 0.000 0.200 261 L C 2.076 178.952 176.870 0.009 0.000 1.072 261 L CA 2.219 57.047 54.840 -0.019 0.000 0.787 261 L CB 0.294 42.304 42.059 -0.081 0.000 0.957 261 L HN 0.351 nan 8.230 nan 0.000 0.459 262 V N -4.403 115.519 119.914 0.013 0.000 3.497 262 V HA 0.768 4.888 4.120 0.001 0.000 0.272 262 V C 0.652 176.808 176.094 0.103 0.000 1.474 262 V CA 0.218 62.558 62.300 0.066 0.000 1.025 262 V CB -0.241 31.560 31.823 -0.036 0.000 0.820 262 V HN 0.445 nan 8.190 nan 0.000 0.437 263 G N -0.268 108.572 108.800 0.067 0.000 2.465 263 G HA2 0.401 4.362 3.960 0.001 0.000 0.681 263 G HA3 0.401 4.362 3.960 0.001 0.000 0.681 263 G C 0.377 175.306 174.900 0.047 0.000 1.340 263 G CA -0.327 44.810 45.100 0.062 0.000 0.884 263 G HN 1.116 nan 8.290 nan 0.000 0.650 264 A N 0.424 123.271 122.820 0.044 0.000 2.070 264 A HA 0.072 4.393 4.320 0.001 0.000 0.220 264 A C 2.138 179.744 177.584 0.038 0.000 1.159 264 A CA 2.413 54.474 52.037 0.040 0.000 0.656 264 A CB -0.211 18.812 19.000 0.039 0.000 0.800 264 A HN 0.896 nan 8.150 nan 0.000 0.453 265 K N -0.586 119.838 120.400 0.040 0.000 2.029 265 K HA 0.142 4.462 4.320 0.001 0.000 0.205 265 K C 1.924 178.546 176.600 0.038 0.000 1.042 265 K CA 0.728 57.038 56.287 0.038 0.000 0.949 265 K CB -0.274 32.249 32.500 0.039 0.000 0.740 265 K HN 0.381 nan 8.250 nan 0.000 0.442 266 L N 0.704 121.954 121.223 0.045 0.000 2.046 266 L HA -0.087 4.253 4.340 0.001 0.000 0.208 266 L C 2.254 179.139 176.870 0.025 0.000 1.077 266 L CA 1.826 56.691 54.840 0.043 0.000 0.747 266 L CB -0.752 41.344 42.059 0.061 0.000 0.896 266 L HN 0.505 nan 8.230 nan 0.000 0.432 267 G N -0.831 107.982 108.800 0.022 0.000 2.442 267 G HA2 -0.299 3.661 3.960 0.001 0.000 0.219 267 G HA3 -0.299 3.661 3.960 0.001 0.000 0.219 267 G C 1.605 176.510 174.900 0.009 0.000 1.141 267 G CA 0.779 45.885 45.100 0.009 0.000 0.763 267 G HN 0.558 nan 8.290 nan 0.000 0.554 268 A N 0.204 123.035 122.820 0.017 0.000 1.968 268 A HA 0.131 4.451 4.320 0.001 0.000 0.217 268 A C 2.316 179.907 177.584 0.012 0.000 1.169 268 A CA 1.486 53.533 52.037 0.016 0.000 0.638 268 A CB -0.352 18.662 19.000 0.024 0.000 0.812 268 A HN 0.333 nan 8.150 nan 0.000 0.446 269 R N -1.025 119.485 120.500 0.016 0.000 2.096 269 R HA -0.100 4.240 4.340 0.001 0.000 0.235 269 R C 1.791 178.096 176.300 0.008 0.000 1.127 269 R CA 1.210 57.319 56.100 0.015 0.000 0.968 269 R CB -0.285 30.030 30.300 0.024 0.000 0.861 269 R HN 0.399 nan 8.270 nan 0.000 0.440 270 L N 0.780 122.005 121.223 0.003 0.000 2.005 270 L HA -0.174 4.166 4.340 0.001 0.000 0.207 270 L C 2.192 179.052 176.870 -0.016 0.000 1.072 270 L CA 1.522 56.358 54.840 -0.007 0.000 0.744 270 L CB -0.771 41.279 42.059 -0.016 0.000 0.895 270 L HN 0.195 nan 8.230 nan 0.000 0.433 271 I N -1.052 119.507 120.570 -0.018 0.000 2.194 271 I HA -0.308 3.862 4.170 0.001 0.000 0.246 271 I C 2.474 178.578 176.117 -0.022 0.000 1.093 271 I CA 1.284 62.569 61.300 -0.026 0.000 1.355 271 I CB -1.369 36.620 38.000 -0.018 0.000 1.046 271 I HN 0.230 nan 8.210 nan 0.000 0.413 272 S N 1.325 117.019 115.700 -0.011 0.000 2.343 272 S HA -0.117 4.354 4.470 0.001 0.000 0.219 272 S C 2.138 176.732 174.600 -0.009 0.000 1.033 272 S CA 1.188 59.383 58.200 -0.008 0.000 1.014 272 S CB -0.558 62.641 63.200 -0.001 0.000 0.915 272 S HN 0.356 nan 8.310 nan 0.000 0.435 273 L N 1.181 122.400 121.223 -0.006 0.000 2.079 273 L HA -0.166 4.175 4.340 0.001 0.000 0.210 273 L C 2.677 179.540 176.870 -0.011 0.000 1.081 273 L CA 1.239 56.077 54.840 -0.004 0.000 0.752 273 L CB -0.618 41.443 42.059 0.003 0.000 0.896 273 L HN 0.336 nan 8.230 nan 0.000 0.433 274 A N -0.872 121.936 122.820 -0.020 0.000 1.970 274 A HA 0.199 4.520 4.320 0.001 0.000 0.216 274 A C 1.940 179.503 177.584 -0.035 0.000 1.170 274 A CA 1.330 53.349 52.037 -0.031 0.000 0.645 274 A CB -0.329 18.644 19.000 -0.046 0.000 0.816 274 A HN 0.526 nan 8.150 nan 0.000 0.447 275 G N -3.477 105.304 108.800 -0.033 0.000 2.192 275 G HA2 0.407 4.367 3.960 0.001 0.000 0.193 275 G HA3 0.407 4.367 3.960 0.001 0.000 0.193 275 G C 0.836 175.713 174.900 -0.039 0.000 0.999 275 G CA 0.233 45.315 45.100 -0.031 0.000 0.659 275 G HN 2.216 nan 8.290 nan 0.000 0.503 276 G N -1.616 107.152 108.800 -0.052 0.000 2.350 276 G HA2 0.466 4.426 3.960 0.001 0.000 0.305 276 G HA3 0.466 4.426 3.960 0.001 0.000 0.305 276 G C 0.160 174.998 174.900 -0.104 0.000 1.479 276 G CA -0.032 45.031 45.100 -0.062 0.000 0.949 276 G HN 1.332 nan 8.290 nan 0.000 0.651 277 L N 0.451 121.612 121.223 -0.104 0.000 2.465 277 L HA 0.288 4.628 4.340 0.001 0.000 0.224 277 L C 2.779 179.393 176.870 -0.427 0.000 1.145 277 L CA 3.033 57.779 54.840 -0.157 0.000 0.834 277 L CB -0.870 41.163 42.059 -0.045 0.000 0.944 277 L HN 0.989 nan 8.230 nan 0.000 0.451 278 K N -0.456 119.661 120.400 -0.472 0.000 1.984 278 K HA -0.087 4.234 4.320 0.001 0.000 0.209 278 K C 2.043 178.320 176.600 -0.538 0.000 1.046 278 K CA 1.699 57.487 56.287 -0.831 0.000 0.934 278 K CB -0.897 31.384 32.500 -0.366 0.000 0.717 278 K HN 0.390 nan 8.250 nan 0.000 0.438 279 E N -0.041 119.996 120.200 -0.271 0.000 2.489 279 E HA 0.171 4.522 4.350 0.001 0.000 0.193 279 E C 1.489 178.010 176.600 -0.132 0.000 1.057 279 E CA -0.076 56.227 56.400 -0.162 0.000 0.866 279 E CB 0.196 29.840 29.700 -0.094 0.000 0.916 279 E HN 0.419 nan 8.360 nan 0.000 0.500 280 L N -0.558 120.568 121.223 -0.161 0.000 2.249 280 L HA 0.162 4.503 4.340 0.001 0.000 0.207 280 L C 1.698 178.497 176.870 -0.118 0.000 1.090 280 L CA 1.257 56.028 54.840 -0.115 0.000 0.802 280 L CB -0.382 41.615 42.059 -0.104 0.000 0.947 280 L HN 0.181 nan 8.230 nan 0.000 0.453 281 A N -0.552 122.148 122.820 -0.199 0.000 2.168 281 A HA -0.083 4.238 4.320 0.001 0.000 0.215 281 A C 1.783 179.353 177.584 -0.023 0.000 1.152 281 A CA 0.839 52.795 52.037 -0.135 0.000 0.716 281 A CB -0.170 18.639 19.000 -0.318 0.000 0.794 281 A HN 0.451 nan 8.150 nan 0.000 0.465 282 M N -0.510 119.056 119.600 -0.057 0.000 2.333 282 M HA 0.339 4.820 4.480 0.001 0.000 0.257 282 M C -0.024 176.271 176.300 -0.008 0.000 1.078 282 M CA 0.157 55.455 55.300 -0.004 0.000 1.005 282 M CB -0.587 32.003 32.600 -0.016 0.000 1.444 282 M HN 0.190 nan 8.290 nan 0.000 0.496 283 L N 1.506 122.716 121.223 -0.022 0.000 2.380 283 L HA 0.117 4.458 4.340 0.001 0.000 0.273 283 L C -1.034 175.832 176.870 -0.007 0.000 1.138 283 L CA -1.405 53.426 54.840 -0.016 0.000 0.832 283 L CB 0.165 42.209 42.059 -0.024 0.000 1.124 283 L HN -0.034 nan 8.230 nan 0.000 0.454 284 P HA -0.230 nan 4.420 nan 0.000 0.213 284 P C 0.956 178.253 177.300 -0.005 0.000 1.176 284 P CA 1.598 64.697 63.100 -0.001 0.000 0.919 284 P CB 0.276 31.977 31.700 0.000 0.000 0.791 285 S N -4.808 110.886 115.700 -0.009 0.000 1.907 285 S HA -0.098 4.372 4.470 0.001 0.000 0.234 285 S C 1.592 176.183 174.600 -0.014 0.000 0.686 285 S CA 0.789 58.979 58.200 -0.018 0.000 0.988 285 S CB -1.951 61.237 63.200 -0.020 0.000 0.890 285 S HN 0.227 nan 8.310 nan 0.000 0.523 286 S N 0.637 116.335 115.700 -0.004 0.000 2.406 286 S HA 0.011 4.482 4.470 0.001 0.000 0.228 286 S C 1.700 176.306 174.600 0.012 0.000 1.020 286 S CA 1.717 59.920 58.200 0.006 0.000 0.965 286 S CB -0.938 62.268 63.200 0.010 0.000 0.798 286 S HN 0.565 nan 8.310 nan 0.000 0.488 287 T N 3.351 117.909 114.554 0.006 0.000 2.770 287 T HA 0.067 4.417 4.350 0.001 0.000 0.263 287 T C 1.851 176.556 174.700 0.008 0.000 1.039 287 T CA 1.379 63.484 62.100 0.008 0.000 1.142 287 T CB -0.558 68.311 68.868 0.001 0.000 0.868 287 T HN 0.637 nan 8.240 nan 0.000 0.435 288 I N 0.898 121.466 120.570 -0.003 0.000 2.454 288 I HA -0.094 4.076 4.170 0.001 0.000 0.254 288 I C 2.308 178.426 176.117 0.002 0.000 1.156 288 I CA 1.518 62.813 61.300 -0.008 0.000 1.433 288 I CB -0.640 37.344 38.000 -0.027 0.000 1.082 288 I HN 0.167 nan 8.210 nan 0.000 0.432 289 Q N 1.051 120.854 119.800 0.005 0.000 2.226 289 Q HA -0.111 4.229 4.340 0.001 0.000 0.204 289 Q C 1.276 177.340 176.000 0.107 0.000 0.975 289 Q CA 1.998 57.814 55.803 0.022 0.000 0.866 289 Q CB 0.094 28.840 28.738 0.014 0.000 0.915 289 Q HN 0.672 nan 8.270 nan 0.000 0.440 290 V N -2.701 117.262 119.914 0.081 0.000 2.909 290 V HA 0.229 4.349 4.120 0.001 0.000 0.362 290 V C 1.019 177.150 176.094 0.061 0.000 1.356 290 V CA -0.203 62.152 62.300 0.091 0.000 1.195 290 V CB 0.038 31.902 31.823 0.068 0.000 1.256 290 V HN 0.206 nan 8.190 nan 0.000 0.567 291 L N 0.809 122.064 121.223 0.054 0.000 2.156 291 L HA 0.124 4.465 4.340 0.001 0.000 0.208 291 L C 2.632 179.526 176.870 0.039 0.000 1.095 291 L CA 1.781 56.642 54.840 0.035 0.000 0.770 291 L CB -0.526 41.545 42.059 0.021 0.000 0.914 291 L HN 0.590 nan 8.230 nan 0.000 0.439 292 G N 0.068 108.904 108.800 0.060 0.000 2.545 292 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 292 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 292 G C 1.103 176.025 174.900 0.037 0.000 1.218 292 G CA 0.603 45.737 45.100 0.056 0.000 0.787 292 G HN 0.452 nan 8.290 nan 0.000 0.571 293 A N -0.001 122.839 122.820 0.033 0.000 3.033 293 A HA 0.603 4.924 4.320 0.001 0.000 0.250 293 A C 0.587 178.180 177.584 0.014 0.000 1.633 293 A CA 1.669 53.716 52.037 0.017 0.000 1.290 293 A CB -1.412 17.593 19.000 0.010 0.000 1.048 293 A HN 1.604 nan 8.150 nan 0.000 0.648 311 G N -0.229 108.657 108.800 0.144 0.000 2.543 311 G HA2 0.364 4.324 3.960 0.001 0.000 0.267 311 G HA3 0.364 4.324 3.960 0.001 0.000 0.267 311 G C 1.199 176.245 174.900 0.244 0.000 1.406 311 G CA -0.172 45.033 45.100 0.175 0.000 1.048 311 G HN 0.421 nan 8.290 nan 0.000 0.548 312 V N -0.798 119.212 119.914 0.160 0.000 2.970 312 V HA -0.071 4.050 4.120 0.001 0.000 0.260 312 V C 2.516 178.707 176.094 0.161 0.000 1.100 312 V CA 1.616 64.001 62.300 0.141 0.000 1.122 312 V CB -1.280 30.592 31.823 0.083 0.000 0.721 312 V HN 0.668 nan 8.190 nan 0.000 0.483 313 I N -3.184 117.475 120.570 0.148 0.000 2.756 313 I HA -0.126 4.044 4.170 0.001 0.000 0.262 313 I C 2.424 178.574 176.117 0.054 0.000 1.225 313 I CA 1.478 62.802 61.300 0.041 0.000 1.472 313 I CB -0.850 37.094 38.000 -0.095 0.000 1.094 313 I HN 0.187 nan 8.210 nan 0.000 0.454 314 Y N 1.906 122.241 120.300 0.059 0.000 2.421 314 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 314 Y C 2.636 178.600 175.900 0.108 0.000 1.136 314 Y CA 1.055 59.205 58.100 0.084 0.000 1.255 314 Y CB -0.657 37.865 38.460 0.103 0.000 0.991 314 Y HN 0.301 nan 8.280 nan 0.000 0.552 315 Q N -0.962 118.979 119.800 0.235 0.000 2.368 315 Q HA -0.218 4.122 4.340 0.001 0.000 0.210 315 Q C 0.087 176.176 176.000 0.148 0.000 0.982 315 Q CA 0.520 56.418 55.803 0.159 0.000 0.884 315 Q CB -0.358 28.457 28.738 0.127 0.000 0.933 315 Q HN 0.453 nan 8.270 nan 0.000 0.460 316 Y N 1.949 122.259 120.300 0.017 0.000 2.721 316 Y HA -0.039 4.512 4.550 0.001 0.000 0.329 316 Y C -1.750 174.142 175.900 -0.012 0.000 1.211 316 Y CA -2.109 55.981 58.100 -0.015 0.000 1.512 316 Y CB 0.628 39.054 38.460 -0.058 0.000 1.249 316 Y HN -0.023 nan 8.280 nan 0.000 0.549 317 P HA -0.350 nan 4.420 nan 0.000 0.216 317 P C 1.276 178.382 177.300 -0.324 0.000 1.167 317 P CA 3.300 66.178 63.100 -0.370 0.000 0.914 317 P CB -0.025 31.409 31.700 -0.444 0.000 0.793 318 A N -1.021 121.501 122.820 -0.498 0.000 1.892 318 A HA -0.233 4.088 4.320 0.001 0.000 0.218 318 A C 2.281 179.821 177.584 -0.075 0.000 1.188 318 A CA 2.037 53.952 52.037 -0.205 0.000 0.631 318 A CB -1.707 17.242 19.000 -0.084 0.000 0.822 318 A HN 0.150 nan 8.150 nan 0.000 0.447 319 I N -0.553 120.016 120.570 -0.003 0.000 2.202 319 I HA -0.234 3.937 4.170 0.001 0.000 0.242 319 I C 2.456 178.589 176.117 0.027 0.000 1.091 319 I CA 1.684 62.992 61.300 0.012 0.000 1.368 319 I CB -0.489 37.513 38.000 0.002 0.000 1.058 319 I HN 0.473 nan 8.210 nan 0.000 0.410 320 N N 1.474 120.190 118.700 0.027 0.000 2.084 320 N HA -0.190 4.551 4.740 0.001 0.000 0.190 320 N C 1.833 177.341 175.510 -0.003 0.000 1.030 320 N CA 1.482 54.556 53.050 0.039 0.000 0.849 320 N CB -0.072 38.431 38.487 0.026 0.000 1.012 320 N HN 0.047 nan 8.380 nan 0.000 0.423 321 R N -0.444 120.031 120.500 -0.043 0.000 2.323 321 R HA 0.259 4.600 4.340 0.001 0.000 0.198 321 R C -0.180 176.079 176.300 -0.068 0.000 0.988 321 R CA 0.032 56.101 56.100 -0.052 0.000 1.041 321 R CB 0.090 30.349 30.300 -0.067 0.000 0.926 321 R HN 0.048 nan 8.270 nan 0.000 0.476 322 S N 0.620 116.273 115.700 -0.078 0.000 2.608 322 S HA 0.422 4.892 4.470 0.001 0.000 0.291 322 S C -2.379 172.097 174.600 -0.207 0.000 1.146 322 S CA -1.534 56.582 58.200 -0.141 0.000 1.043 322 S CB 1.660 64.776 63.200 -0.139 0.000 1.037 322 S HN -0.113 nan 8.310 nan 0.000 0.520 323 P HA 0.009 nan 4.420 nan 0.000 0.271 323 P C 0.542 177.504 177.300 -0.563 0.000 1.233 323 P CA -0.374 62.325 63.100 -0.667 0.000 0.795 323 P CB 0.250 31.023 31.700 -1.544 0.000 0.936 324 W N 1.664 122.675 121.300 -0.482 0.000 1.545 324 W HA -0.080 4.580 4.660 0.000 0.000 0.381 324 W C 0.912 177.236 176.519 -0.325 0.000 1.838 324 W CA 0.385 57.618 57.345 -0.187 0.000 2.048 324 W CB -1.687 27.808 29.460 0.057 0.000 1.545 324 W HN 0.745 nan 8.180 nan 0.000 0.839 325 W N -0.391 120.793 121.300 -0.193 0.000 1.862 325 W HA -0.390 4.271 4.660 0.002 0.000 0.235 325 W C 1.293 177.676 176.519 -0.227 0.000 0.948 325 W CA 2.447 59.464 57.345 -0.547 0.000 0.437 325 W CB -1.766 26.883 29.460 -1.352 0.000 1.947 325 W HN 0.487 nan 8.180 nan 0.000 1.538 326 Q N -0.080 119.452 119.800 -0.447 0.000 2.396 326 Q HA 0.144 4.485 4.340 0.001 0.000 0.220 326 Q C 2.394 178.327 176.000 -0.112 0.000 0.900 326 Q CA 0.576 56.232 55.803 -0.246 0.000 0.925 326 Q CB -0.032 28.469 28.738 -0.395 0.000 1.065 326 Q HN 0.506 nan 8.270 nan 0.000 0.535 327 R N 0.031 120.494 120.500 -0.063 0.000 2.070 327 R HA -0.092 4.248 4.340 0.001 0.000 0.233 327 R C 2.260 178.572 176.300 0.020 0.000 1.137 327 R CA 1.431 57.549 56.100 0.030 0.000 0.945 327 R CB -0.544 29.882 30.300 0.209 0.000 0.845 327 R HN 0.227 nan 8.270 nan 0.000 0.430 328 G N 0.669 109.538 108.800 0.115 0.000 2.479 328 G HA2 -0.318 3.643 3.960 0.001 0.000 0.220 328 G HA3 -0.318 3.643 3.960 0.001 0.000 0.220 328 G C 1.682 176.587 174.900 0.009 0.000 1.115 328 G CA 1.377 46.532 45.100 0.093 0.000 0.757 328 G HN 0.448 nan 8.290 nan 0.000 0.560 329 K N 0.605 121.005 120.400 -0.000 0.000 2.211 329 K HA 0.368 4.689 4.320 0.001 0.000 0.201 329 K C 2.204 178.772 176.600 -0.053 0.000 1.052 329 K CA 0.747 57.025 56.287 -0.015 0.000 0.973 329 K CB -0.388 32.115 32.500 0.005 0.000 0.766 329 K HN 0.386 nan 8.250 nan 0.000 0.466 330 I N 0.581 121.105 120.570 -0.077 0.000 2.617 330 I HA -0.058 4.113 4.170 0.001 0.000 0.256 330 I C 2.914 178.929 176.117 -0.171 0.000 1.167 330 I CA 0.834 62.079 61.300 -0.093 0.000 1.469 330 I CB -0.098 37.863 38.000 -0.065 0.000 1.098 330 I HN 0.342 nan 8.210 nan 0.000 0.436 331 A N 1.432 124.087 122.820 -0.275 0.000 1.873 331 A HA -0.207 4.114 4.320 0.001 0.000 0.215 331 A C 2.747 180.189 177.584 -0.236 0.000 1.186 331 A CA 2.170 53.949 52.037 -0.430 0.000 0.616 331 A CB -0.900 17.648 19.000 -0.754 0.000 0.823 331 A HN 0.387 nan 8.150 nan 0.000 0.442 332 R N -0.588 119.828 120.500 -0.140 0.000 2.081 332 R HA 0.150 4.491 4.340 0.001 0.000 0.235 332 R C 2.514 178.763 176.300 -0.086 0.000 1.131 332 R CA 2.181 58.231 56.100 -0.084 0.000 0.960 332 R CB -1.669 28.606 30.300 -0.042 0.000 0.856 332 R HN 0.894 nan 8.270 nan 0.000 0.436 333 A N 0.539 123.305 122.820 -0.090 0.000 1.898 333 A HA 0.092 4.412 4.320 0.001 0.000 0.216 333 A C 2.385 179.900 177.584 -0.114 0.000 1.181 333 A CA 1.507 53.495 52.037 -0.082 0.000 0.620 333 A CB -0.394 18.567 19.000 -0.065 0.000 0.819 333 A HN 0.498 nan 8.150 nan 0.000 0.442 334 L N -0.192 120.932 121.223 -0.164 0.000 2.056 334 L HA -0.020 4.320 4.340 0.001 0.000 0.207 334 L C 2.622 179.375 176.870 -0.194 0.000 1.078 334 L CA 2.132 56.830 54.840 -0.237 0.000 0.749 334 L CB -0.690 41.157 42.059 -0.354 0.000 0.901 334 L HN 0.323 nan 8.230 nan 0.000 0.433 335 A N -0.709 122.015 122.820 -0.160 0.000 2.019 335 A HA -0.036 4.284 4.320 0.001 0.000 0.219 335 A C 2.276 179.809 177.584 -0.085 0.000 1.164 335 A CA 1.412 53.381 52.037 -0.113 0.000 0.644 335 A CB -1.400 17.547 19.000 -0.088 0.000 0.805 335 A HN 0.540 nan 8.150 nan 0.000 0.449 336 G N -0.252 108.500 108.800 -0.081 0.000 2.394 336 G HA2 -0.137 3.823 3.960 0.001 0.000 0.214 336 G HA3 -0.137 3.823 3.960 0.001 0.000 0.214 336 G C 1.508 176.370 174.900 -0.063 0.000 1.176 336 G CA 0.754 45.818 45.100 -0.060 0.000 0.786 336 G HN 0.387 nan 8.290 nan 0.000 0.533 337 K N 0.005 120.355 120.400 -0.083 0.000 2.283 337 K HA 0.098 4.419 4.320 0.001 0.000 0.202 337 K C 2.261 178.806 176.600 -0.091 0.000 1.048 337 K CA 0.276 56.511 56.287 -0.086 0.000 0.948 337 K CB -0.302 32.137 32.500 -0.102 0.000 0.742 337 K HN 0.230 nan 8.250 nan 0.000 0.458 338 L N 0.655 121.817 121.223 -0.101 0.000 2.095 338 L HA 0.043 4.384 4.340 0.001 0.000 0.204 338 L C 2.317 179.152 176.870 -0.059 0.000 1.080 338 L CA 1.403 56.188 54.840 -0.091 0.000 0.759 338 L CB -1.141 40.855 42.059 -0.106 0.000 0.914 338 L HN 0.062 nan 8.230 nan 0.000 0.439 339 A N -0.569 122.222 122.820 -0.048 0.000 1.978 339 A HA -0.173 4.147 4.320 0.001 0.000 0.220 339 A C 2.290 179.872 177.584 -0.003 0.000 1.170 339 A CA 1.750 53.772 52.037 -0.024 0.000 0.636 339 A CB -0.668 18.320 19.000 -0.019 0.000 0.810 339 A HN 0.399 nan 8.150 nan 0.000 0.448 340 I N -0.814 119.748 120.570 -0.014 0.000 2.406 340 I HA -0.126 4.044 4.170 0.001 0.000 0.249 340 I C 2.848 178.963 176.117 -0.003 0.000 1.122 340 I CA 0.799 62.099 61.300 0.000 0.000 1.431 340 I CB -0.196 37.793 38.000 -0.018 0.000 1.087 340 I HN 0.313 nan 8.210 nan 0.000 0.424 341 A N 0.791 123.591 122.820 -0.034 0.000 1.930 341 A HA -0.078 4.243 4.320 0.001 0.000 0.217 341 A C 2.519 180.092 177.584 -0.019 0.000 1.175 341 A CA 1.632 53.641 52.037 -0.046 0.000 0.627 341 A CB -0.697 18.259 19.000 -0.073 0.000 0.815 341 A HN 0.391 nan 8.150 nan 0.000 0.443 342 A N -0.138 122.671 122.820 -0.017 0.000 1.898 342 A HA -0.130 4.190 4.320 0.001 0.000 0.216 342 A C 2.245 179.836 177.584 0.011 0.000 1.181 342 A CA 1.514 53.539 52.037 -0.020 0.000 0.620 342 A CB -0.397 18.575 19.000 -0.046 0.000 0.819 342 A HN 0.536 nan 8.150 nan 0.000 0.442 343 R N -0.857 119.687 120.500 0.074 0.000 2.075 343 R HA -0.032 4.308 4.340 0.001 0.000 0.232 343 R C 2.015 178.475 176.300 0.267 0.000 1.126 343 R CA 1.346 57.585 56.100 0.231 0.000 0.963 343 R CB -0.434 30.035 30.300 0.282 0.000 0.858 343 R HN 0.369 nan 8.270 nan 0.000 0.435 344 V N 1.455 121.457 119.914 0.145 0.000 2.358 344 V HA -0.213 3.908 4.120 0.001 0.000 0.246 344 V C 1.497 177.636 176.094 0.075 0.000 1.047 344 V CA 1.770 64.137 62.300 0.111 0.000 1.035 344 V CB -0.368 31.479 31.823 0.039 0.000 0.658 344 V HN 0.278 nan 8.190 nan 0.000 0.452 345 D N -1.331 119.096 120.400 0.046 0.000 2.263 345 D HA -0.184 4.456 4.640 0.001 0.000 0.208 345 D C 1.790 178.109 176.300 0.033 0.000 0.971 345 D CA 1.465 55.486 54.000 0.036 0.000 0.867 345 D CB 0.060 40.877 40.800 0.027 0.000 0.929 345 D HN 0.622 nan 8.370 nan 0.000 0.492 346 Y N -0.745 119.458 120.300 -0.162 0.000 2.396 346 Y HA 0.023 4.574 4.550 0.001 0.000 0.292 346 Y C 1.655 177.348 175.900 -0.345 0.000 1.128 346 Y CA 0.794 58.695 58.100 -0.332 0.000 1.194 346 Y CB -0.096 38.015 38.460 -0.582 0.000 1.124 346 Y HN -0.231 nan 8.280 nan 0.000 0.543 347 F N -1.280 118.675 119.950 0.008 0.000 2.317 347 F HA 0.068 4.596 4.527 0.001 0.000 0.290 347 F C 2.758 178.522 175.800 -0.060 0.000 1.075 347 F CA 1.172 59.129 58.000 -0.072 0.000 1.380 347 F CB -0.977 38.044 39.000 0.036 0.000 1.093 347 F HN 0.065 nan 8.300 nan 0.000 0.524 348 S N -0.714 115.083 115.700 0.162 0.000 2.315 348 S HA 0.284 4.754 4.470 0.001 0.000 0.211 348 S C 1.966 176.592 174.600 0.044 0.000 1.029 348 S CA 1.383 59.637 58.200 0.090 0.000 0.956 348 S CB -0.485 62.767 63.200 0.086 0.000 0.918 348 S HN 0.563 nan 8.310 nan 0.000 0.470 349 G N 0.594 109.418 108.800 0.039 0.000 2.195 349 G HA2 -0.202 3.758 3.960 0.001 0.000 0.246 349 G HA3 -0.202 3.758 3.960 0.001 0.000 0.246 349 G C 0.042 174.980 174.900 0.062 0.000 0.984 349 G CA 0.597 45.717 45.100 0.034 0.000 0.633 349 G HN 0.753 nan 8.290 nan 0.000 0.525 350 E N -0.379 119.861 120.200 0.067 0.000 2.351 350 E HA 0.634 4.984 4.350 0.001 0.000 0.255 350 E C -0.695 175.982 176.600 0.129 0.000 1.188 350 E CA -1.014 55.441 56.400 0.093 0.000 0.940 350 E CB 0.355 30.097 29.700 0.070 0.000 1.094 350 E HN 0.319 nan 8.360 nan 0.000 0.474 351 Y N 0.493 120.801 120.300 0.013 0.000 2.447 351 Y HA 0.555 5.105 4.550 0.000 0.000 0.325 351 Y C -0.523 175.384 175.900 0.012 0.000 0.976 351 Y CA -0.444 57.663 58.100 0.012 0.000 1.280 351 Y CB 0.785 39.250 38.460 0.009 0.000 1.104 351 Y HN 0.467 nan 8.280 nan 0.000 0.486 352 I N 3.769 124.165 120.570 -0.290 0.000 2.460 352 I HA 0.763 4.934 4.170 0.001 0.000 0.277 352 I C 0.263 176.172 176.117 -0.347 0.000 1.057 352 I CA 0.093 61.270 61.300 -0.204 0.000 1.179 352 I CB 0.719 38.661 38.000 -0.096 0.000 1.329 352 I HN 0.869 nan 8.210 nan 0.000 0.478 353 A N 2.558 125.164 122.820 -0.357 0.000 2.574 353 A HA 0.586 4.907 4.320 0.001 0.000 0.283 353 A C 1.446 178.998 177.584 -0.055 0.000 1.270 353 A CA 0.866 52.758 52.037 -0.242 0.000 0.945 353 A CB -0.437 18.414 19.000 -0.248 0.000 1.127 353 A HN 1.465 nan 8.150 nan 0.000 0.522 354 E N -0.607 119.573 120.200 -0.034 0.000 2.482 354 E HA 0.089 4.440 4.350 0.001 0.000 0.196 354 E C 1.517 178.103 176.600 -0.024 0.000 1.047 354 E CA 1.303 57.699 56.400 -0.007 0.000 0.869 354 E CB -1.012 28.691 29.700 0.004 0.000 0.836 354 E HN 0.906 nan 8.360 nan 0.000 0.520 355 E N -0.467 119.702 120.200 -0.052 0.000 2.268 355 E HA 0.209 4.559 4.350 0.001 0.000 0.195 355 E C 2.191 178.764 176.600 -0.045 0.000 0.995 355 E CA 1.275 57.642 56.400 -0.055 0.000 0.836 355 E CB -1.116 28.535 29.700 -0.080 0.000 0.763 355 E HN 1.180 nan 8.360 nan 0.000 0.491 356 L N -1.076 120.127 121.223 -0.034 0.000 2.627 356 L HA 0.652 4.992 4.340 0.001 0.000 0.233 356 L C 2.526 179.401 176.870 0.009 0.000 1.144 356 L CA 1.816 56.652 54.840 -0.008 0.000 0.892 356 L CB -1.471 40.594 42.059 0.010 0.000 1.039 356 L HN 0.651 nan 8.230 nan 0.000 0.442 357 K N -0.650 119.751 120.400 0.002 0.000 2.399 357 K HA 0.378 4.699 4.320 0.001 0.000 0.196 357 K C 2.426 179.026 176.600 0.001 0.000 1.117 357 K CA 1.080 57.371 56.287 0.007 0.000 0.965 357 K CB -0.576 31.930 32.500 0.009 0.000 0.983 357 K HN 0.648 nan 8.250 nan 0.000 0.531 358 K N 0.854 121.249 120.400 -0.008 0.000 2.147 358 K HA 0.030 4.351 4.320 0.001 0.000 0.205 358 K C 2.364 178.956 176.600 -0.013 0.000 1.049 358 K CA 2.003 58.282 56.287 -0.012 0.000 0.936 358 K CB -1.071 31.418 32.500 -0.019 0.000 0.722 358 K HN 0.733 nan 8.250 nan 0.000 0.446 359 E N -0.273 119.918 120.200 -0.015 0.000 2.140 359 E HA 0.388 4.738 4.350 0.001 0.000 0.191 359 E C 2.367 178.972 176.600 0.008 0.000 0.973 359 E CA 0.919 57.311 56.400 -0.013 0.000 0.829 359 E CB -0.995 28.687 29.700 -0.031 0.000 0.781 359 E HN 0.931 nan 8.360 nan 0.000 0.466 360 L N 0.191 121.425 121.223 0.018 0.000 2.700 360 L HA 0.499 4.840 4.340 0.001 0.000 0.240 360 L C 2.259 179.137 176.870 0.014 0.000 1.162 360 L CA 2.518 57.374 54.840 0.026 0.000 0.874 360 L CB -1.708 40.369 42.059 0.030 0.000 1.001 360 L HN 0.720 nan 8.230 nan 0.000 0.447 361 E N -1.737 118.467 120.200 0.007 0.000 2.441 361 E HA 0.490 4.841 4.350 0.001 0.000 0.212 361 E C 2.177 178.778 176.600 0.001 0.000 0.840 361 E CA 1.105 57.507 56.400 0.004 0.000 1.143 361 E CB -0.240 29.461 29.700 0.002 0.000 1.153 361 E HN 0.978 nan 8.360 nan 0.000 0.539 362 A N 0.769 123.588 122.820 -0.002 0.000 2.016 362 A HA 0.254 4.574 4.320 0.001 0.000 0.217 362 A C 2.613 180.195 177.584 -0.004 0.000 1.162 362 A CA 2.096 54.130 52.037 -0.005 0.000 0.662 362 A CB -0.514 18.479 19.000 -0.012 0.000 0.812 362 A HN 0.609 nan 8.150 nan 0.000 0.450 363 R N -0.633 119.867 120.500 0.000 0.000 2.153 363 R HA 0.234 4.575 4.340 0.001 0.000 0.218 363 R C 2.205 178.505 176.300 -0.000 0.000 1.072 363 R CA 1.620 57.721 56.100 0.001 0.000 0.990 363 R CB -1.879 28.429 30.300 0.014 0.000 0.889 363 R HN 1.007 nan 8.270 nan 0.000 0.452 364 I N 0.483 121.054 120.570 0.002 0.000 2.546 364 I HA 0.191 4.361 4.170 0.001 0.000 0.255 364 I C 2.723 178.842 176.117 0.003 0.000 1.163 364 I CA 2.234 63.535 61.300 0.002 0.000 1.457 364 I CB -1.435 36.567 38.000 0.003 0.000 1.092 364 I HN 0.632 nan 8.210 nan 0.000 0.434 365 K N 0.690 121.092 120.400 0.003 0.000 2.044 365 K HA 0.068 4.389 4.320 0.001 0.000 0.204 365 K C 2.274 178.878 176.600 0.006 0.000 1.049 365 K CA 1.656 57.945 56.287 0.004 0.000 0.945 365 K CB -1.522 30.979 32.500 0.001 0.000 0.724 365 K HN 0.983 nan 8.250 nan 0.000 0.440 366 E N 0.104 120.306 120.200 0.004 0.000 2.396 366 E HA 0.165 4.515 4.350 0.001 0.000 0.200 366 E C 1.745 178.355 176.600 0.017 0.000 1.023 366 E CA 1.282 57.687 56.400 0.008 0.000 0.857 366 E CB -1.256 28.443 29.700 -0.002 0.000 0.775 366 E HN 1.103 nan 8.360 nan 0.000 0.525 367 I N 0.196 120.774 120.570 0.013 0.000 3.648 367 I HA 0.662 4.832 4.170 0.001 0.000 0.305 367 I C 1.560 177.696 176.117 0.032 0.000 1.345 367 I CA 0.874 62.187 61.300 0.022 0.000 1.325 367 I CB -1.465 36.541 38.000 0.011 0.000 1.188 367 I HN 0.451 nan 8.210 nan 0.000 0.460 368 K N 0.615 121.036 120.400 0.034 0.000 2.847 368 K HA 0.736 5.056 4.320 0.001 0.000 0.213 368 K C -0.120 176.503 176.600 0.039 0.000 1.174 368 K CA 0.489 56.793 56.287 0.029 0.000 1.095 368 K CB -0.499 32.010 32.500 0.015 0.000 1.581 368 K HN 1.629 nan 8.250 nan 0.000 0.514 369 E N -0.694 119.550 120.200 0.073 0.000 2.372 369 E HA 0.807 5.158 4.350 0.001 0.000 0.279 369 E C -0.465 176.214 176.600 0.131 0.000 0.946 369 E CA -0.182 56.279 56.400 0.102 0.000 0.769 369 E CB 0.993 30.837 29.700 0.240 0.000 1.230 369 E HN 1.095 nan 8.360 nan 0.000 0.442 370 K N 0.000 120.364 120.400 -0.059 0.000 2.780 370 K HA 0.000 4.320 4.320 0.001 0.000 0.191 370 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 370 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543