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 1kve_1_D DATA FIRST_RESID 146 DATA SEQUENCE GEATTIWGVG ADEAIDKGTP SKNDLQNMSA DLAKNGFKGH QGVAcSTVKD DATA SEQUENCE GNKDVYMIKF SLAGGSNDPG GSPcSDD 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 146 G HA2 0.000 nan 3.960 nan 0.000 0.000 146 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 146 G C 0.000 174.910 174.900 0.017 0.000 0.000 146 G CA 0.000 45.108 45.100 0.013 0.000 0.000 147 E N -0.267 119.946 120.200 0.023 0.000 2.060 147 E HA 0.226 4.576 4.350 0.000 0.000 0.189 147 E C 1.369 177.990 176.600 0.035 0.000 0.974 147 E CA 0.753 57.170 56.400 0.029 0.000 0.808 147 E CB 0.123 29.842 29.700 0.031 0.000 0.768 147 E HN 0.707 nan 8.360 nan 0.000 0.453 148 A N 0.982 123.824 122.820 0.036 0.000 2.362 148 A HA 0.218 4.539 4.320 0.000 0.000 0.276 148 A C 0.679 178.274 177.584 0.018 0.000 1.153 148 A CA 0.311 52.372 52.037 0.039 0.000 0.813 148 A CB 0.390 19.414 19.000 0.040 0.000 1.081 148 A HN 0.355 nan 8.150 nan 0.000 0.507 149 T N -1.229 113.338 114.554 0.022 0.000 3.004 149 T HA 0.322 4.672 4.350 0.000 0.000 0.266 149 T C 0.369 175.051 174.700 -0.031 0.000 0.986 149 T CA 0.595 62.694 62.100 -0.003 0.000 0.902 149 T CB 0.053 68.926 68.868 0.008 0.000 1.118 149 T HN 0.558 nan 8.240 nan 0.000 0.522 150 T N 1.714 116.255 114.554 -0.021 0.000 2.916 150 T HA 0.662 5.012 4.350 0.000 0.000 0.305 150 T C -1.414 173.230 174.700 -0.093 0.000 1.119 150 T CA -0.665 61.372 62.100 -0.105 0.000 1.008 150 T CB 2.419 71.216 68.868 -0.119 0.000 1.129 150 T HN 0.351 nan 8.240 nan 0.000 0.480 151 I N 1.400 121.852 120.570 -0.197 0.000 2.441 151 I HA 0.681 4.851 4.170 0.000 0.000 0.295 151 I C -1.608 174.416 176.117 -0.156 0.000 0.994 151 I CA -0.921 60.325 61.300 -0.091 0.000 1.144 151 I CB 1.373 39.303 38.000 -0.116 0.000 1.314 151 I HN 0.682 nan 8.210 nan 0.000 0.445 152 W N 4.723 126.075 121.300 0.086 0.000 2.689 152 W HA 0.716 5.376 4.660 -0.000 0.000 0.340 152 W C -0.026 176.543 176.519 0.084 0.000 1.060 152 W CA -0.701 56.688 57.345 0.073 0.000 1.218 152 W CB 2.222 31.710 29.460 0.047 0.000 1.410 152 W HN 0.539 nan 8.180 nan 0.000 0.528 153 G N 1.334 110.289 108.800 0.259 0.000 2.626 153 G HA2 0.543 4.503 3.960 0.000 0.000 0.304 153 G HA3 0.543 4.503 3.960 0.000 0.000 0.304 153 G C -1.996 172.927 174.900 0.039 0.000 1.385 153 G CA -0.626 44.431 45.100 -0.072 0.000 0.957 153 G HN 0.268 nan 8.290 nan 0.000 0.504 154 V N 2.352 122.255 119.914 -0.019 0.000 2.328 154 V HA 0.761 4.881 4.120 0.000 0.000 0.278 154 V C 0.797 176.872 176.094 -0.032 0.000 1.021 154 V CA -0.098 62.208 62.300 0.010 0.000 0.838 154 V CB 0.962 32.782 31.823 -0.004 0.000 0.999 154 V HN 0.899 nan 8.190 nan 0.000 0.447 155 G N 3.273 112.090 108.800 0.028 0.000 2.537 155 G HA2 0.891 4.851 3.960 0.000 0.000 0.308 155 G HA3 0.891 4.851 3.960 0.000 0.000 0.308 155 G C -1.041 173.797 174.900 -0.103 0.000 1.237 155 G CA -0.338 44.777 45.100 0.025 0.000 0.968 155 G HN 1.081 nan 8.290 nan 0.000 0.481 156 A N 0.224 122.739 122.820 -0.509 0.000 2.574 156 A HA 0.645 4.966 4.320 0.000 0.000 0.297 156 A C -1.413 175.558 177.584 -1.021 0.000 1.062 156 A CA -0.612 51.137 52.037 -0.480 0.000 0.686 156 A CB 1.924 20.774 19.000 -0.250 0.000 1.285 156 A HN 0.698 nan 8.150 nan 0.000 0.403 157 D N 0.316 120.408 120.400 -0.514 0.000 2.304 157 D HA 0.416 5.056 4.640 0.000 0.000 0.250 157 D C 0.776 176.969 176.300 -0.178 0.000 1.107 157 D CA 0.287 54.120 54.000 -0.279 0.000 0.885 157 D CB 0.952 41.829 40.800 0.129 0.000 1.192 157 D HN 0.514 nan 8.370 nan 0.000 0.436 158 E N 1.186 121.319 120.200 -0.110 0.000 2.206 158 E HA 0.303 4.653 4.350 0.000 0.000 0.195 158 E C -0.303 176.296 176.600 -0.003 0.000 0.935 158 E CA -0.143 56.222 56.400 -0.059 0.000 0.875 158 E CB 0.621 30.290 29.700 -0.052 0.000 0.841 158 E HN 0.429 nan 8.360 nan 0.000 0.477 159 A N 0.804 123.646 122.820 0.035 0.000 2.539 159 A HA 0.489 4.809 4.320 0.000 0.000 0.296 159 A C -1.099 176.525 177.584 0.067 0.000 1.073 159 A CA -0.716 51.346 52.037 0.042 0.000 0.700 159 A CB 1.151 20.172 19.000 0.036 0.000 1.296 159 A HN 0.006 nan 8.150 nan 0.000 0.405 160 I N 2.029 122.629 120.570 0.050 0.000 2.529 160 I HA 0.333 4.503 4.170 0.000 0.000 0.284 160 I C -0.456 175.686 176.117 0.043 0.000 1.082 160 I CA 0.454 61.785 61.300 0.050 0.000 1.406 160 I CB 0.964 38.985 38.000 0.036 0.000 1.405 160 I HN 0.636 nan 8.210 nan 0.000 0.548 161 D N 6.096 126.521 120.400 0.042 0.000 2.763 161 D HA 0.170 4.810 4.640 0.000 0.000 0.235 161 D C 0.313 176.626 176.300 0.021 0.000 1.334 161 D CA -0.414 53.605 54.000 0.032 0.000 0.950 161 D CB 1.473 42.297 40.800 0.039 0.000 1.433 161 D HN 0.226 nan 8.370 nan 0.000 0.580 162 K N 1.392 121.801 120.400 0.015 0.000 2.486 162 K HA 0.193 4.513 4.320 0.000 0.000 0.194 162 K C 1.071 177.674 176.600 0.005 0.000 1.033 162 K CA -0.044 56.249 56.287 0.009 0.000 1.004 162 K CB 0.061 32.565 32.500 0.008 0.000 0.798 162 K HN 0.473 nan 8.250 nan 0.000 0.495 163 G N 0.452 109.256 108.800 0.008 0.000 2.572 163 G HA2 0.289 4.249 3.960 0.000 0.000 0.261 163 G HA3 0.289 4.249 3.960 0.000 0.000 0.261 163 G C -0.696 174.205 174.900 0.002 0.000 1.197 163 G CA -0.095 45.009 45.100 0.006 0.000 0.870 163 G HN 0.039 nan 8.290 nan 0.000 0.548 164 T N 1.977 116.531 114.554 0.000 0.000 2.971 164 T HA 0.497 4.847 4.350 0.000 0.000 0.304 164 T C -2.365 172.335 174.700 0.000 0.000 1.038 164 T CA -0.555 61.542 62.100 -0.004 0.000 1.007 164 T CB 1.883 70.746 68.868 -0.009 0.000 1.055 164 T HN 0.552 nan 8.240 nan 0.000 0.451 165 P HA 0.273 nan 4.420 nan 0.000 0.269 165 P C 0.092 177.393 177.300 0.002 0.000 1.209 165 P CA -0.451 62.653 63.100 0.006 0.000 0.776 165 P CB 0.400 32.106 31.700 0.011 0.000 0.876 166 S N 0.750 116.452 115.700 0.003 0.000 2.608 166 S HA 0.105 4.575 4.470 0.000 0.000 0.261 166 S C 1.267 175.867 174.600 -0.001 0.000 1.314 166 S CA -0.432 57.768 58.200 0.000 0.000 0.992 166 S CB 0.995 64.195 63.200 0.000 0.000 0.935 166 S HN 0.507 nan 8.310 nan 0.000 0.564 167 K N 1.055 121.453 120.400 -0.003 0.000 2.063 167 K HA -0.200 4.120 4.320 0.000 0.000 0.208 167 K C 2.102 178.700 176.600 -0.004 0.000 1.048 167 K CA 1.668 57.952 56.287 -0.005 0.000 0.928 167 K CB -0.361 32.135 32.500 -0.006 0.000 0.713 167 K HN 0.700 nan 8.250 nan 0.000 0.442 168 N N 0.458 119.156 118.700 -0.003 0.000 2.084 168 N HA -0.178 4.562 4.740 0.000 0.000 0.190 168 N C 1.069 176.578 175.510 -0.001 0.000 1.030 168 N CA 1.658 54.707 53.050 -0.003 0.000 0.849 168 N CB -0.127 38.359 38.487 -0.002 0.000 1.012 168 N HN 0.249 nan 8.380 nan 0.000 0.423 169 D N 1.143 121.545 120.400 0.002 0.000 2.104 169 D HA -0.129 4.511 4.640 0.000 0.000 0.194 169 D C 2.200 178.504 176.300 0.007 0.000 0.994 169 D CA 0.638 54.641 54.000 0.006 0.000 0.830 169 D CB -0.381 40.424 40.800 0.009 0.000 0.959 169 D HN 0.316 nan 8.370 nan 0.000 0.452 170 L N 0.499 121.725 121.223 0.005 0.000 2.046 170 L HA -0.214 4.126 4.340 0.000 0.000 0.208 170 L C 2.599 179.468 176.870 -0.002 0.000 1.077 170 L CA 1.197 56.041 54.840 0.006 0.000 0.747 170 L CB -0.391 41.670 42.059 0.004 0.000 0.896 170 L HN 0.044 nan 8.230 nan 0.000 0.432 171 Q N -0.314 119.482 119.800 -0.006 0.000 2.084 171 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 171 Q C 2.060 178.053 176.000 -0.013 0.000 0.978 171 Q CA 1.438 57.233 55.803 -0.013 0.000 0.844 171 Q CB -0.103 28.627 28.738 -0.012 0.000 0.898 171 Q HN 0.509 nan 8.270 nan 0.000 0.426 172 N N 0.380 119.075 118.700 -0.008 0.000 2.120 172 N HA -0.117 4.623 4.740 0.000 0.000 0.188 172 N C 1.717 177.223 175.510 -0.007 0.000 1.024 172 N CA 1.285 54.331 53.050 -0.007 0.000 0.852 172 N CB -0.172 38.313 38.487 -0.003 0.000 1.003 172 N HN 0.285 nan 8.380 nan 0.000 0.424 173 M N 0.466 120.065 119.600 -0.002 0.000 2.086 173 M HA -0.091 4.389 4.480 0.000 0.000 0.261 173 M C 2.114 178.400 176.300 -0.023 0.000 1.067 173 M CA 1.259 56.559 55.300 0.001 0.000 1.116 173 M CB -0.257 32.355 32.600 0.021 0.000 1.348 173 M HN 0.023 nan 8.290 nan 0.000 0.407 174 S N 0.859 116.539 115.700 -0.033 0.000 2.348 174 S HA -0.103 4.368 4.470 0.000 0.000 0.221 174 S C 2.184 176.750 174.600 -0.056 0.000 1.033 174 S CA 1.384 59.546 58.200 -0.064 0.000 1.010 174 S CB -0.577 62.589 63.200 -0.056 0.000 0.891 174 S HN 0.557 nan 8.310 nan 0.000 0.442 175 A N 1.733 124.531 122.820 -0.037 0.000 1.908 175 A HA -0.204 4.116 4.320 0.000 0.000 0.218 175 A C 1.909 179.479 177.584 -0.023 0.000 1.181 175 A CA 2.037 54.056 52.037 -0.030 0.000 0.627 175 A CB -0.922 18.064 19.000 -0.023 0.000 0.818 175 A HN 0.491 nan 8.150 nan 0.000 0.445 176 D N -0.293 120.095 120.400 -0.020 0.000 2.087 176 D HA -0.163 4.477 4.640 0.000 0.000 0.192 176 D C 1.858 178.149 176.300 -0.014 0.000 0.993 176 D CA 1.447 55.438 54.000 -0.015 0.000 0.828 176 D CB -0.294 40.499 40.800 -0.011 0.000 0.968 176 D HN 0.329 nan 8.370 nan 0.000 0.448 177 L N -0.192 121.018 121.223 -0.022 0.000 2.017 177 L HA -0.152 4.188 4.340 0.000 0.000 0.208 177 L C 2.351 179.269 176.870 0.079 0.000 1.073 177 L CA 1.522 56.356 54.840 -0.011 0.000 0.745 177 L CB -0.512 41.507 42.059 -0.066 0.000 0.894 177 L HN 0.145 nan 8.230 nan 0.000 0.432 178 A N -0.022 122.831 122.820 0.055 0.000 1.858 178 A HA -0.293 4.027 4.320 0.000 0.000 0.216 178 A C 2.359 179.977 177.584 0.056 0.000 1.190 178 A CA 2.185 54.267 52.037 0.074 0.000 0.617 178 A CB -0.490 18.493 19.000 -0.028 0.000 0.827 178 A HN 0.437 nan 8.150 nan 0.000 0.443 179 K N -0.895 119.511 120.400 0.010 0.000 2.007 179 K HA -0.095 4.225 4.320 0.000 0.000 0.206 179 K C 1.495 178.090 176.600 -0.010 0.000 1.047 179 K CA 1.477 57.758 56.287 -0.009 0.000 0.937 179 K CB -0.145 32.346 32.500 -0.016 0.000 0.718 179 K HN 0.431 nan 8.250 nan 0.000 0.438 180 N N -0.453 118.241 118.700 -0.009 0.000 2.415 180 N HA -0.007 4.733 4.740 0.000 0.000 0.176 180 N C 1.437 176.928 175.510 -0.032 0.000 1.042 180 N CA 0.955 53.995 53.050 -0.017 0.000 0.902 180 N CB 0.536 39.013 38.487 -0.017 0.000 0.986 180 N HN 0.341 nan 8.380 nan 0.000 0.447 181 G N 0.181 108.954 108.800 -0.045 0.000 2.724 181 G HA2 0.008 3.968 3.960 0.000 0.000 0.217 181 G HA3 0.008 3.968 3.960 0.000 0.000 0.217 181 G C 1.080 175.880 174.900 -0.166 0.000 1.251 181 G CA -0.084 44.932 45.100 -0.140 0.000 0.867 181 G HN 0.055 nan 8.290 nan 0.000 0.590 182 F N 0.815 120.741 119.950 -0.040 0.000 2.171 182 F HA 0.135 4.662 4.527 0.000 0.000 0.300 182 F C 1.565 177.311 175.800 -0.090 0.000 1.090 182 F CA 1.270 59.248 58.000 -0.036 0.000 1.293 182 F CB -0.114 38.855 39.000 -0.052 0.000 1.013 182 F HN 0.041 nan 8.300 nan 0.000 0.486 183 K N -0.101 120.321 120.400 0.036 0.000 3.035 183 K HA -0.216 4.104 4.320 0.000 0.000 0.262 183 K C 0.859 177.215 176.600 -0.407 0.000 1.024 183 K CA 0.283 56.492 56.287 -0.129 0.000 0.748 183 K CB -1.967 30.478 32.500 -0.092 0.000 1.247 183 K HN 0.606 nan 8.250 nan 0.000 0.482 184 G N -0.515 108.142 108.800 -0.238 0.000 2.153 184 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 184 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 184 G C -0.199 174.526 174.900 -0.292 0.000 0.994 184 G CA 0.995 45.936 45.100 -0.265 0.000 0.698 184 G HN 0.715 nan 8.290 nan 0.000 0.521 185 H N -1.048 118.096 119.070 0.125 0.000 2.855 185 H HA 0.611 5.167 4.556 0.000 0.000 0.363 185 H C 0.342 175.787 175.328 0.195 0.000 1.185 185 H CA -1.044 55.076 56.048 0.120 0.000 1.174 185 H CB 0.807 30.630 29.762 0.101 0.000 1.857 185 H HN 0.285 nan 8.280 nan 0.000 0.565 186 Q N 0.224 120.205 119.800 0.302 0.000 2.454 186 Q HA 0.461 4.802 4.340 0.000 0.000 0.247 186 Q C 0.030 176.235 176.000 0.341 0.000 1.028 186 Q CA 0.129 56.090 55.803 0.263 0.000 0.910 186 Q CB 1.034 29.872 28.738 0.167 0.000 1.276 186 Q HN 0.860 nan 8.270 nan 0.000 0.489 187 G N -0.831 108.209 108.800 0.400 0.000 2.315 187 G HA2 0.357 4.317 3.960 0.000 0.000 0.294 187 G HA3 0.357 4.317 3.960 0.000 0.000 0.294 187 G C -1.874 173.238 174.900 0.353 0.000 1.300 187 G CA -0.785 44.484 45.100 0.281 0.000 0.843 187 G HN 0.422 nan 8.290 nan 0.000 0.527 188 V N 0.096 120.088 119.914 0.130 0.000 2.638 188 V HA 0.827 4.947 4.120 0.000 0.000 0.306 188 V C 0.295 176.381 176.094 -0.013 0.000 1.052 188 V CA -0.069 62.318 62.300 0.144 0.000 0.885 188 V CB 1.270 33.164 31.823 0.118 0.000 0.999 188 V HN 1.782 nan 8.190 nan 0.000 0.424 189 A N 3.183 126.042 122.820 0.065 0.000 2.374 189 A HA 0.808 5.128 4.320 0.000 0.000 0.317 189 A C -0.714 176.954 177.584 0.141 0.000 1.094 189 A CA -0.402 51.639 52.037 0.008 0.000 0.765 189 A CB 1.508 20.472 19.000 -0.060 0.000 1.268 189 A HN 0.825 nan 8.150 nan 0.000 0.438 190 c N 1.706 120.356 118.600 0.084 0.000 2.382 190 c HA 0.907 5.477 4.570 0.000 0.000 0.327 190 c C 0.519 174.673 174.090 0.106 0.000 1.250 190 c CA -0.085 56.293 56.329 0.082 0.000 1.707 190 c CB 0.479 43.011 42.510 0.036 0.000 2.272 190 c HN 1.093 nan 8.230 nan 0.000 0.506 191 S N 1.884 117.658 115.700 0.123 0.000 2.596 191 S HA 0.803 5.273 4.470 0.000 0.000 0.270 191 S C -1.192 173.472 174.600 0.107 0.000 1.155 191 S CA -0.570 57.715 58.200 0.142 0.000 0.827 191 S CB 1.740 65.106 63.200 0.277 0.000 1.130 191 S HN 0.601 nan 8.310 nan 0.000 0.467 192 T N 1.502 116.118 114.554 0.104 0.000 2.879 192 T HA 0.518 4.868 4.350 0.000 0.000 0.290 192 T C -0.695 174.073 174.700 0.114 0.000 0.993 192 T CA -0.519 61.634 62.100 0.089 0.000 0.975 192 T CB 1.427 70.324 68.868 0.049 0.000 0.981 192 T HN 0.671 nan 8.240 nan 0.000 0.439 193 V N 4.672 124.673 119.914 0.147 0.000 2.508 193 V HA 0.311 4.431 4.120 0.000 0.000 0.281 193 V C 0.313 176.468 176.094 0.102 0.000 1.041 193 V CA -0.134 62.249 62.300 0.138 0.000 1.016 193 V CB 0.399 32.324 31.823 0.169 0.000 0.984 193 V HN 0.694 nan 8.190 nan 0.000 0.478 194 K N 3.044 123.489 120.400 0.075 0.000 2.259 194 K HA 0.474 4.794 4.320 0.000 0.000 0.252 194 K C -1.001 175.627 176.600 0.046 0.000 0.936 194 K CA -0.814 55.507 56.287 0.056 0.000 0.810 194 K CB 2.104 34.631 32.500 0.044 0.000 1.143 194 K HN 0.597 nan 8.250 nan 0.000 0.427 195 D N 1.910 122.334 120.400 0.040 0.000 2.458 195 D HA 0.306 4.946 4.640 0.000 0.000 0.258 195 D C 0.572 176.887 176.300 0.025 0.000 1.134 195 D CA 0.475 54.493 54.000 0.032 0.000 0.915 195 D CB 0.428 41.247 40.800 0.032 0.000 1.028 195 D HN 0.748 nan 8.370 nan 0.000 0.508 196 G N 4.278 113.091 108.800 0.022 0.000 2.531 196 G HA2 -0.344 3.616 3.960 0.000 0.000 0.274 196 G HA3 -0.344 3.616 3.960 0.000 0.000 0.274 196 G C 0.879 175.790 174.900 0.019 0.000 1.159 196 G CA 0.016 45.127 45.100 0.018 0.000 0.969 196 G HN 0.503 nan 8.290 nan 0.000 0.554 197 N N 1.384 120.094 118.700 0.017 0.000 2.398 197 N HA 0.029 4.769 4.740 0.000 0.000 0.188 197 N C 0.861 176.382 175.510 0.019 0.000 1.122 197 N CA 0.674 53.734 53.050 0.016 0.000 0.866 197 N CB 0.271 38.766 38.487 0.013 0.000 0.970 197 N HN 0.572 nan 8.380 nan 0.000 0.462 198 K N 1.678 122.091 120.400 0.022 0.000 2.297 198 K HA 0.042 4.362 4.320 0.000 0.000 0.286 198 K C -0.856 175.763 176.600 0.031 0.000 1.053 198 K CA -0.334 55.967 56.287 0.025 0.000 0.940 198 K CB 0.575 33.091 32.500 0.026 0.000 1.019 198 K HN -0.123 nan 8.250 nan 0.000 0.475 199 D N 4.302 124.719 120.400 0.028 0.000 2.336 199 D HA 0.017 4.657 4.640 0.000 0.000 0.249 199 D C 0.772 177.097 176.300 0.042 0.000 1.213 199 D CA -0.007 54.012 54.000 0.031 0.000 0.870 199 D CB 1.556 42.366 40.800 0.016 0.000 1.076 199 D HN 0.235 nan 8.370 nan 0.000 0.483 200 V N 2.674 122.630 119.914 0.071 0.000 2.521 200 V HA 0.021 4.141 4.120 0.000 0.000 0.239 200 V C 0.064 176.255 176.094 0.161 0.000 1.053 200 V CA 0.606 62.971 62.300 0.108 0.000 1.073 200 V CB -0.017 31.877 31.823 0.118 0.000 0.746 200 V HN 0.454 nan 8.190 nan 0.000 0.476 201 Y N 0.825 121.135 120.300 0.017 0.000 2.457 201 Y HA 0.669 5.219 4.550 0.000 0.000 0.343 201 Y C -0.405 175.501 175.900 0.010 0.000 0.994 201 Y CA -1.565 56.541 58.100 0.011 0.000 1.031 201 Y CB 1.911 40.379 38.460 0.014 0.000 1.246 201 Y HN 0.243 nan 8.280 nan 0.000 0.449 202 M N 5.582 124.962 119.600 -0.366 0.000 2.364 202 M HA 0.818 5.298 4.480 0.000 0.000 0.334 202 M C -1.950 174.258 176.300 -0.154 0.000 1.107 202 M CA -0.473 54.730 55.300 -0.163 0.000 0.988 202 M CB 2.105 34.615 32.600 -0.150 0.000 1.673 202 M HN 0.491 nan 8.290 nan 0.000 0.441 203 I N 2.139 122.675 120.570 -0.056 0.000 2.607 203 I HA 0.407 4.577 4.170 0.000 0.000 0.290 203 I C -0.932 175.084 176.117 -0.169 0.000 1.129 203 I CA -0.697 60.505 61.300 -0.163 0.000 1.042 203 I CB 2.479 40.270 38.000 -0.349 0.000 1.242 203 I HN 0.790 nan 8.210 nan 0.000 0.421 204 K N 5.937 126.247 120.400 -0.150 0.000 2.248 204 K HA 0.497 4.817 4.320 0.000 0.000 0.281 204 K C -1.553 175.019 176.600 -0.047 0.000 1.054 204 K CA -0.278 55.992 56.287 -0.029 0.000 0.903 204 K CB 0.658 33.160 32.500 0.005 0.000 1.077 204 K HN 0.342 nan 8.250 nan 0.000 0.474 205 F N 2.277 122.339 119.950 0.187 0.000 2.415 205 F HA 0.249 4.776 4.527 0.000 0.000 0.348 205 F C 0.493 176.495 175.800 0.337 0.000 1.119 205 F CA -0.257 57.908 58.000 0.274 0.000 1.069 205 F CB 1.979 41.197 39.000 0.362 0.000 1.124 205 F HN 0.378 nan 8.300 nan 0.000 0.472 206 S N 5.504 121.486 115.700 0.471 0.000 2.561 206 S HA 0.626 5.096 4.470 0.000 0.000 0.303 206 S C -1.323 173.471 174.600 0.323 0.000 1.110 206 S CA -0.628 57.797 58.200 0.374 0.000 1.034 206 S CB 0.706 64.061 63.200 0.259 0.000 1.010 206 S HN 0.671 nan 8.310 nan 0.000 0.482 207 L N 4.894 126.290 121.223 0.287 0.000 2.388 207 L HA 0.805 5.145 4.340 0.000 0.000 0.267 207 L C -0.510 176.459 176.870 0.165 0.000 0.995 207 L CA -0.165 54.753 54.840 0.130 0.000 0.864 207 L CB 0.860 42.852 42.059 -0.111 0.000 1.216 207 L HN 0.877 nan 8.230 nan 0.000 0.430 208 A N 2.454 125.364 122.820 0.150 0.000 2.564 208 A HA 0.678 4.998 4.320 0.000 0.000 0.288 208 A C 0.753 178.398 177.584 0.102 0.000 1.164 208 A CA 0.075 52.185 52.037 0.122 0.000 0.712 208 A CB 1.259 20.328 19.000 0.115 0.000 1.303 208 A HN 0.714 nan 8.150 nan 0.000 0.418 209 G N 0.159 109.006 108.800 0.079 0.000 2.422 209 G HA2 0.236 4.196 3.960 0.000 0.000 0.218 209 G HA3 0.236 4.196 3.960 0.000 0.000 0.218 209 G C 0.982 175.925 174.900 0.072 0.000 1.146 209 G CA 0.934 46.072 45.100 0.065 0.000 0.769 209 G HN 1.548 nan 8.290 nan 0.000 0.547 210 G N 0.597 109.440 108.800 0.071 0.000 2.248 210 G HA2 0.299 4.259 3.960 0.000 0.000 0.260 210 G HA3 0.299 4.259 3.960 0.000 0.000 0.260 210 G C 1.278 176.251 174.900 0.122 0.000 1.214 210 G CA 0.674 45.815 45.100 0.069 0.000 0.979 210 G HN 0.515 nan 8.290 nan 0.000 0.454 211 S N 2.341 118.118 115.700 0.128 0.000 2.383 211 S HA -0.089 4.382 4.470 0.000 0.000 0.227 211 S C 0.965 175.767 174.600 0.338 0.000 1.026 211 S CA 0.426 58.748 58.200 0.203 0.000 0.981 211 S CB -0.341 62.943 63.200 0.140 0.000 0.818 211 S HN 0.676 nan 8.310 nan 0.000 0.472 212 N N 2.275 121.071 118.700 0.160 0.000 2.381 212 N HA 0.072 4.812 4.740 0.000 0.000 0.241 212 N C -0.715 174.599 175.510 -0.327 0.000 1.279 212 N CA -0.017 53.049 53.050 0.026 0.000 0.896 212 N CB 0.165 38.627 38.487 -0.041 0.000 1.118 212 N HN 0.264 nan 8.380 nan 0.000 0.438 213 D N 1.324 121.265 120.400 -0.765 0.000 2.412 213 D HA 0.009 4.649 4.640 0.000 0.000 0.257 213 D C -1.274 174.578 176.300 -0.748 0.000 1.217 213 D CA -1.606 51.469 54.000 -1.541 0.000 0.897 213 D CB 0.742 40.767 40.800 -1.292 0.000 1.132 213 D HN 0.359 nan 8.370 nan 0.000 0.493 214 P HA 0.023 nan 4.420 nan 0.000 0.222 214 P C 0.932 178.097 177.300 -0.225 0.000 1.147 214 P CA 0.938 63.865 63.100 -0.289 0.000 0.790 214 P CB -0.019 31.584 31.700 -0.161 0.000 0.780 215 G N -0.004 108.634 108.800 -0.270 0.000 2.564 215 G HA2 0.054 4.014 3.960 0.000 0.000 0.273 215 G HA3 0.054 4.014 3.960 0.000 0.000 0.273 215 G C 0.446 175.285 174.900 -0.102 0.000 1.242 215 G CA 0.309 45.306 45.100 -0.171 0.000 0.951 215 G HN 0.753 nan 8.290 nan 0.000 0.564 216 G N -2.330 106.424 108.800 -0.076 0.000 2.642 216 G HA2 0.267 4.227 3.960 0.000 0.000 0.231 216 G HA3 0.267 4.227 3.960 0.000 0.000 0.231 216 G C 0.186 175.059 174.900 -0.045 0.000 1.338 216 G CA 0.675 45.744 45.100 -0.052 0.000 0.883 216 G HN 2.187 nan 8.290 nan 0.000 0.570 217 S N 2.109 117.787 115.700 -0.037 0.000 2.638 217 S HA 0.800 5.270 4.470 0.000 0.000 0.298 217 S C -2.177 172.400 174.600 -0.039 0.000 1.111 217 S CA -0.582 57.595 58.200 -0.038 0.000 1.027 217 S CB 2.037 65.216 63.200 -0.035 0.000 1.064 217 S HN 0.766 nan 8.310 nan 0.000 0.525 218 P HA 0.397 nan 4.420 nan 0.000 0.274 218 P C -0.682 176.588 177.300 -0.050 0.000 1.246 218 P CA -0.510 62.553 63.100 -0.063 0.000 0.795 218 P CB 0.116 31.753 31.700 -0.104 0.000 1.006 219 c N -1.536 117.041 118.600 -0.038 0.000 3.154 219 c HA 0.931 5.501 4.570 0.000 0.000 0.312 219 c C -0.031 174.049 174.090 -0.017 0.000 1.349 219 c CA -0.564 55.752 56.329 -0.022 0.000 1.518 219 c CB 1.245 43.752 42.510 -0.005 0.000 1.934 219 c HN 0.730 nan 8.230 nan 0.000 0.462 220 S N -0.695 115.000 115.700 -0.009 0.000 2.732 220 S HA 0.798 5.268 4.470 0.000 0.000 0.293 220 S C -1.630 172.978 174.600 0.014 0.000 1.159 220 S CA -0.174 58.026 58.200 0.002 0.000 0.847 220 S CB 1.892 65.080 63.200 -0.020 0.000 1.169 220 S HN 1.004 nan 8.310 nan 0.000 0.501 221 D N 0.500 120.913 120.400 0.022 0.000 2.823 221 D HA 0.335 4.975 4.640 0.000 0.000 0.255 221 D C -1.089 175.224 176.300 0.021 0.000 1.257 221 D CA -0.189 53.824 54.000 0.021 0.000 0.803 221 D CB 0.289 41.107 40.800 0.030 0.000 1.384 221 D HN 0.411 nan 8.370 nan 0.000 0.541 222 D N 0.000 120.407 120.400 0.012 0.000 0.000 222 D HA 0.000 4.640 4.640 0.000 0.000 0.000 222 D CA 0.000 54.007 54.000 0.012 0.000 0.000 222 D CB 0.000 40.802 40.800 0.004 0.000 0.000 222 D HN 0.000 nan 8.370 nan 0.000 0.000