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 1p1z_1_D DATA FIRST_RESID 144 DATA SEQUENCE VYWFcYSTKc YYFIMNKTTW SGcKANcQHY SVPILKIEDE DELKFLQRHV DATA SEQUENCE IPENYWIGLS YDKKKKEWAW IDNGPSKLDM KIRKMNFKSR GcVFLSKARI DATA SEQUENCE EDIDcNIPYY cIcGKKLD 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 144 V HA 0.000 nan 4.120 nan 0.000 0.244 144 V C 0.000 176.248 176.094 0.256 0.000 1.182 144 V CA 0.000 62.388 62.300 0.147 0.000 1.235 144 V CB 0.000 31.905 31.823 0.137 0.000 1.184 145 Y N -1.511 118.959 120.300 0.283 0.000 2.764 145 Y HA 0.901 5.451 4.550 -0.000 0.000 0.331 145 Y C -2.013 174.154 175.900 0.445 0.000 1.280 145 Y CA -1.475 56.816 58.100 0.319 0.000 1.065 145 Y CB 0.645 39.224 38.460 0.197 0.000 1.319 145 Y HN 0.507 nan 8.280 nan 0.000 0.453 146 W N 1.277 122.847 121.300 0.449 0.000 3.129 146 W HA 0.761 5.421 4.660 -0.000 0.000 0.333 146 W C -2.730 173.900 176.519 0.184 0.000 1.141 146 W CA -2.197 55.215 57.345 0.112 0.000 1.224 146 W CB 0.804 29.784 29.460 -0.801 0.000 1.393 146 W HN 0.777 nan 8.180 nan 0.000 0.499 147 F N 2.139 122.209 119.950 0.199 0.000 2.662 147 F HA 0.783 5.310 4.527 -0.000 0.000 0.312 147 F C -0.761 175.143 175.800 0.173 0.000 1.113 147 F CA -0.739 57.261 58.000 -0.001 0.000 0.951 147 F CB 1.238 40.257 39.000 0.031 0.000 1.344 147 F HN 1.143 nan 8.300 nan 0.000 0.462 148 c N 1.536 120.174 118.600 0.064 0.000 3.288 148 c HA 0.728 5.298 4.570 -0.000 0.000 0.318 148 c C -0.556 173.589 174.090 0.092 0.000 1.356 148 c CA -0.899 55.569 56.329 0.233 0.000 1.359 148 c CB 0.961 43.585 42.510 0.189 0.000 1.688 148 c HN 1.184 nan 8.230 nan 0.000 0.467 149 Y N 0.677 120.899 120.300 -0.131 0.000 3.045 149 Y HA 0.388 4.938 4.550 -0.000 0.000 0.391 149 Y C 2.032 177.827 175.900 -0.175 0.000 1.234 149 Y CA 0.253 58.127 58.100 -0.377 0.000 1.281 149 Y CB 0.559 38.578 38.460 -0.735 0.000 1.401 149 Y HN 0.857 nan 8.280 nan 0.000 0.837 150 S N 0.008 115.384 115.700 -0.540 0.000 2.350 150 S HA -0.178 4.292 4.470 -0.000 0.000 0.193 150 S C 0.881 175.378 174.600 -0.172 0.000 1.322 150 S CA 1.465 59.420 58.200 -0.407 0.000 2.111 150 S CB -0.869 62.053 63.200 -0.462 0.000 0.690 150 S HN 0.723 nan 8.310 nan 0.000 0.359 151 T N 0.616 115.098 114.554 -0.120 0.000 3.607 151 T HA 0.489 4.839 4.350 -0.000 0.000 0.225 151 T C -0.340 174.321 174.700 -0.066 0.000 0.904 151 T CA -0.189 61.864 62.100 -0.077 0.000 0.962 151 T CB -0.672 68.157 68.868 -0.064 0.000 1.221 151 T HN 0.277 nan 8.240 nan 0.000 0.641 152 K N 0.028 120.386 120.400 -0.071 0.000 2.580 152 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 152 K C -1.945 174.556 176.600 -0.165 0.000 0.936 152 K CA -0.742 55.460 56.287 -0.142 0.000 0.852 152 K CB 1.986 34.378 32.500 -0.181 0.000 1.329 152 K HN 0.287 nan 8.250 nan 0.000 0.430 153 c N 4.305 122.809 118.600 -0.160 0.000 2.351 153 c HA 0.660 5.229 4.570 -0.000 0.000 0.326 153 c C -1.000 173.067 174.090 -0.039 0.000 1.272 153 c CA -0.418 55.919 56.329 0.014 0.000 1.650 153 c CB -0.148 42.511 42.510 0.248 0.000 2.257 153 c HN 0.730 nan 8.230 nan 0.000 0.505 154 Y N 2.580 123.004 120.300 0.207 0.000 2.496 154 Y HA 0.627 5.177 4.550 -0.000 0.000 0.331 154 Y C -0.352 175.567 175.900 0.032 0.000 1.140 154 Y CA -0.471 57.698 58.100 0.115 0.000 1.166 154 Y CB 0.971 39.377 38.460 -0.090 0.000 1.249 154 Y HN 0.610 nan 8.280 nan 0.000 0.479 155 Y N 0.791 121.049 120.300 -0.070 0.000 2.457 155 Y HA 0.550 5.100 4.550 -0.000 0.000 0.343 155 Y C -1.444 174.220 175.900 -0.394 0.000 0.994 155 Y CA -1.160 56.931 58.100 -0.015 0.000 1.031 155 Y CB 1.684 40.182 38.460 0.065 0.000 1.246 155 Y HN 0.377 nan 8.280 nan 0.000 0.449 156 F N 3.886 123.870 119.950 0.057 0.000 2.477 156 F HA 0.469 4.996 4.527 -0.000 0.000 0.335 156 F C -0.522 175.199 175.800 -0.132 0.000 1.130 156 F CA -0.896 57.031 58.000 -0.122 0.000 0.948 156 F CB 1.116 39.813 39.000 -0.506 0.000 1.154 156 F HN 0.187 nan 8.300 nan 0.000 0.439 157 I N 4.930 125.613 120.570 0.189 0.000 2.365 157 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 157 I C 0.312 176.468 176.117 0.065 0.000 1.004 157 I CA -0.273 61.121 61.300 0.157 0.000 1.311 157 I CB 1.551 39.676 38.000 0.208 0.000 1.401 157 I HN 0.639 nan 8.210 nan 0.000 0.491 158 M N 5.213 124.772 119.600 -0.069 0.000 2.866 158 M HA 0.204 4.684 4.480 -0.000 0.000 0.319 158 M C -0.322 175.981 176.300 0.005 0.000 1.244 158 M CA -0.085 54.936 55.300 -0.465 0.000 0.974 158 M CB -1.119 31.230 32.600 -0.418 0.000 1.291 158 M HN 0.398 nan 8.290 nan 0.000 0.513 159 N N 1.889 120.750 118.700 0.269 0.000 2.524 159 N HA 0.293 5.033 4.740 -0.000 0.000 0.261 159 N C -0.254 175.452 175.510 0.326 0.000 0.998 159 N CA -0.005 53.225 53.050 0.300 0.000 0.915 159 N CB 1.115 39.708 38.487 0.176 0.000 1.187 159 N HN 0.285 nan 8.380 nan 0.000 0.507 160 K N 1.120 121.676 120.400 0.260 0.000 2.453 160 K HA 0.369 4.689 4.320 -0.000 0.000 0.280 160 K C 0.225 176.892 176.600 0.112 0.000 1.045 160 K CA 0.182 56.529 56.287 0.101 0.000 1.059 160 K CB -0.774 31.675 32.500 -0.086 0.000 0.901 160 K HN 0.667 nan 8.250 nan 0.000 0.475 161 T N -1.831 112.826 114.554 0.172 0.000 2.754 161 T HA 0.635 4.985 4.350 -0.000 0.000 0.296 161 T C 0.473 175.330 174.700 0.261 0.000 1.205 161 T CA -0.096 62.100 62.100 0.159 0.000 1.009 161 T CB 0.650 69.596 68.868 0.129 0.000 1.368 161 T HN 0.946 nan 8.240 nan 0.000 0.509 162 T N -1.463 113.185 114.554 0.156 0.000 2.766 162 T HA 0.152 4.502 4.350 -0.000 0.000 0.295 162 T C 0.874 175.557 174.700 -0.029 0.000 1.024 162 T CA -0.381 61.794 62.100 0.124 0.000 1.018 162 T CB 0.385 69.280 68.868 0.046 0.000 1.002 162 T HN 0.774 nan 8.240 nan 0.000 0.532 163 W N 1.165 122.064 121.300 -0.667 0.000 2.332 163 W HA -0.192 4.468 4.660 -0.000 0.000 0.321 163 W C 2.783 179.067 176.519 -0.391 0.000 1.219 163 W CA 2.753 59.483 57.345 -1.026 0.000 1.277 163 W CB -0.676 28.094 29.460 -1.150 0.000 1.161 163 W HN 0.880 nan 8.180 nan 0.000 0.476 164 S N 0.071 115.891 115.700 0.200 0.000 2.440 164 S HA -0.165 4.305 4.470 -0.000 0.000 0.240 164 S C 1.981 176.538 174.600 -0.072 0.000 1.014 164 S CA 1.275 59.544 58.200 0.113 0.000 0.980 164 S CB -1.588 61.700 63.200 0.146 0.000 0.775 164 S HN 0.453 nan 8.310 nan 0.000 0.499 165 G N 1.124 109.888 108.800 -0.060 0.000 2.553 165 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.218 165 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.218 165 G C 1.577 176.437 174.900 -0.066 0.000 1.195 165 G CA 1.237 46.320 45.100 -0.029 0.000 0.779 165 G HN 0.649 nan 8.290 nan 0.000 0.577 166 c N 0.026 118.549 118.600 -0.129 0.000 2.455 166 c HA 0.043 4.613 4.570 -0.000 0.000 0.281 166 c C 2.660 176.641 174.090 -0.181 0.000 1.237 166 c CA 1.161 57.420 56.329 -0.116 0.000 1.726 166 c CB -0.982 41.446 42.510 -0.137 0.000 2.068 166 c HN 0.627 nan 8.230 nan 0.000 0.466 167 K N 0.957 121.148 120.400 -0.348 0.000 2.097 167 K HA -0.351 3.969 4.320 -0.000 0.000 0.223 167 K C 1.835 178.358 176.600 -0.128 0.000 1.049 167 K CA 2.477 58.604 56.287 -0.266 0.000 0.956 167 K CB -0.533 31.803 32.500 -0.272 0.000 0.746 167 K HN 0.488 nan 8.250 nan 0.000 0.461 168 A N 1.036 123.795 122.820 -0.101 0.000 1.848 168 A HA -0.277 4.043 4.320 -0.000 0.000 0.211 168 A C 1.681 179.226 177.584 -0.065 0.000 1.225 168 A CA 2.225 54.221 52.037 -0.067 0.000 0.637 168 A CB -1.377 17.583 19.000 -0.066 0.000 0.867 168 A HN 0.693 nan 8.150 nan 0.000 0.463 169 N N -0.564 118.082 118.700 -0.090 0.000 2.073 169 N HA -0.297 4.443 4.740 -0.000 0.000 0.199 169 N C 1.837 177.300 175.510 -0.078 0.000 1.023 169 N CA 1.617 54.595 53.050 -0.121 0.000 0.880 169 N CB -0.787 37.640 38.487 -0.099 0.000 1.052 169 N HN 0.551 nan 8.380 nan 0.000 0.449 170 c N 1.643 120.215 118.600 -0.046 0.000 2.336 170 c HA -0.203 4.367 4.570 -0.000 0.000 0.275 170 c C 3.131 177.185 174.090 -0.060 0.000 1.175 170 c CA 1.565 57.874 56.329 -0.032 0.000 1.771 170 c CB -1.349 41.130 42.510 -0.053 0.000 2.030 170 c HN 0.615 nan 8.230 nan 0.000 0.442 171 Q N 0.187 119.947 119.800 -0.068 0.000 2.224 171 Q HA -0.253 4.087 4.340 -0.000 0.000 0.203 171 Q C 1.763 177.704 176.000 -0.098 0.000 0.970 171 Q CA 2.233 57.992 55.803 -0.073 0.000 0.865 171 Q CB -0.925 27.781 28.738 -0.053 0.000 0.922 171 Q HN 0.921 nan 8.270 nan 0.000 0.445 172 H N -0.368 118.596 119.070 -0.176 0.000 2.489 172 H HA -0.149 4.407 4.556 -0.000 0.000 0.295 172 H C 0.103 175.293 175.328 -0.230 0.000 1.082 172 H CA 1.386 57.292 56.048 -0.237 0.000 1.295 172 H CB 0.041 29.591 29.762 -0.354 0.000 1.380 172 H HN 0.284 nan 8.280 nan 0.000 0.548 173 Y N 0.746 120.848 120.300 -0.329 0.000 2.751 173 Y HA 0.205 4.755 4.550 -0.000 0.000 0.289 173 Y C 1.019 176.706 175.900 -0.356 0.000 1.110 173 Y CA -0.462 57.409 58.100 -0.382 0.000 1.251 173 Y CB -0.406 37.903 38.460 -0.252 0.000 1.178 173 Y HN 0.396 nan 8.280 nan 0.000 0.540 174 S N -2.254 113.349 115.700 -0.161 0.000 3.123 174 S HA -0.206 4.264 4.470 -0.000 0.000 0.330 174 S C 0.079 174.577 174.600 -0.170 0.000 1.248 174 S CA 0.865 58.973 58.200 -0.153 0.000 1.000 174 S CB -2.440 60.670 63.200 -0.150 0.000 1.049 174 S HN 0.091 nan 8.310 nan 0.000 0.658 175 V N 4.064 123.861 119.914 -0.197 0.000 2.275 175 V HA 0.392 4.512 4.120 -0.000 0.000 0.272 175 V C -1.752 174.280 176.094 -0.104 0.000 1.028 175 V CA -1.976 60.203 62.300 -0.203 0.000 0.810 175 V CB 1.073 32.668 31.823 -0.380 0.000 1.043 175 V HN 0.191 nan 8.190 nan 0.000 0.453 176 P HA -0.020 nan 4.420 nan 0.000 0.269 176 P C 0.146 177.437 177.300 -0.015 0.000 1.200 176 P CA 0.105 63.182 63.100 -0.039 0.000 0.779 176 P CB 0.548 32.238 31.700 -0.016 0.000 0.841 177 I N -0.639 119.913 120.570 -0.031 0.000 2.892 177 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 177 I C 0.772 176.944 176.117 0.092 0.000 1.205 177 I CA -0.668 60.622 61.300 -0.016 0.000 1.409 177 I CB -1.157 36.739 38.000 -0.173 0.000 1.367 177 I HN 0.166 nan 8.210 nan 0.000 0.597 178 L N 4.049 125.372 121.223 0.167 0.000 2.492 178 L HA 0.157 4.496 4.340 -0.000 0.000 0.280 178 L C 0.194 177.255 176.870 0.318 0.000 1.240 178 L CA 0.644 55.627 54.840 0.239 0.000 0.831 178 L CB -0.020 42.221 42.059 0.302 0.000 1.100 178 L HN 0.869 nan 8.230 nan 0.000 0.505 179 K N 4.040 124.559 120.400 0.199 0.000 2.664 179 K HA 0.405 4.725 4.320 -0.000 0.000 0.234 179 K C -1.317 175.111 176.600 -0.287 0.000 0.980 179 K CA -0.164 56.075 56.287 -0.079 0.000 0.996 179 K CB 0.117 32.526 32.500 -0.153 0.000 1.190 179 K HN 0.504 nan 8.250 nan 0.000 0.479 180 I N 5.382 125.793 120.570 -0.265 0.000 2.460 180 I HA -0.001 4.169 4.170 -0.000 0.000 0.297 180 I C 0.950 176.871 176.117 -0.327 0.000 1.139 180 I CA 0.095 61.355 61.300 -0.067 0.000 1.340 180 I CB 0.449 38.585 38.000 0.227 0.000 1.444 180 I HN 0.716 nan 8.210 nan 0.000 0.557 181 E N 4.436 124.494 120.200 -0.237 0.000 2.072 181 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 181 E C 0.074 176.618 176.600 -0.093 0.000 0.985 181 E CA 0.879 57.143 56.400 -0.227 0.000 0.801 181 E CB 0.033 29.655 29.700 -0.131 0.000 0.750 181 E HN 0.752 nan 8.360 nan 0.000 0.452 182 D N -0.826 119.573 120.400 -0.001 0.000 2.615 182 D HA 0.035 4.674 4.640 -0.000 0.000 0.267 182 D C 0.436 176.781 176.300 0.075 0.000 1.236 182 D CA -0.522 53.500 54.000 0.037 0.000 0.839 182 D CB 1.368 42.188 40.800 0.034 0.000 1.380 182 D HN -0.225 nan 8.370 nan 0.000 0.433 183 E N 0.809 121.052 120.200 0.072 0.000 2.124 183 E HA -0.310 4.040 4.350 -0.000 0.000 0.244 183 E C 1.118 177.773 176.600 0.092 0.000 1.019 183 E CA 2.735 59.180 56.400 0.075 0.000 0.941 183 E CB -0.505 29.232 29.700 0.061 0.000 0.851 183 E HN 0.553 nan 8.360 nan 0.000 0.537 184 D N 0.106 120.565 120.400 0.098 0.000 2.191 184 D HA -0.264 4.375 4.640 -0.000 0.000 0.195 184 D C 1.898 178.304 176.300 0.177 0.000 1.003 184 D CA 1.613 55.689 54.000 0.127 0.000 0.867 184 D CB -0.585 40.296 40.800 0.135 0.000 0.926 184 D HN 0.560 nan 8.370 nan 0.000 0.450 185 E N 0.768 121.088 120.200 0.199 0.000 2.049 185 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 185 E C 2.288 179.025 176.600 0.229 0.000 1.007 185 E CA 0.686 57.255 56.400 0.282 0.000 0.809 185 E CB -0.219 29.636 29.700 0.259 0.000 0.749 185 E HN 0.192 nan 8.360 nan 0.000 0.450 186 L N 0.992 122.303 121.223 0.147 0.000 1.963 186 L HA -0.300 4.040 4.340 -0.000 0.000 0.220 186 L C 2.406 179.289 176.870 0.021 0.000 1.076 186 L CA 2.390 57.280 54.840 0.084 0.000 0.772 186 L CB -0.638 41.472 42.059 0.086 0.000 0.892 186 L HN 0.189 nan 8.230 nan 0.000 0.435 187 K N -0.893 119.532 120.400 0.043 0.000 2.127 187 K HA -0.301 4.019 4.320 -0.000 0.000 0.212 187 K C 1.884 178.464 176.600 -0.034 0.000 1.050 187 K CA 2.527 58.822 56.287 0.013 0.000 0.929 187 K CB -0.553 31.978 32.500 0.051 0.000 0.715 187 K HN 0.459 nan 8.250 nan 0.000 0.457 188 F N 1.105 120.989 119.950 -0.110 0.000 2.113 188 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 188 F C 1.490 177.171 175.800 -0.198 0.000 1.103 188 F CA 1.210 59.056 58.000 -0.256 0.000 1.248 188 F CB -0.576 38.124 39.000 -0.501 0.000 0.999 188 F HN -0.093 nan 8.300 nan 0.000 0.475 189 L N 0.516 121.120 121.223 -1.032 0.000 1.934 189 L HA -0.336 4.004 4.340 -0.000 0.000 0.227 189 L C 2.716 179.223 176.870 -0.606 0.000 1.084 189 L CA 2.196 56.446 54.840 -0.982 0.000 0.790 189 L CB -1.284 40.539 42.059 -0.393 0.000 0.896 189 L HN 0.193 nan 8.230 nan 0.000 0.437 190 Q N -0.613 118.991 119.800 -0.326 0.000 2.224 190 Q HA -0.305 4.035 4.340 -0.000 0.000 0.213 190 Q C 2.298 178.160 176.000 -0.230 0.000 0.998 190 Q CA 2.078 57.757 55.803 -0.207 0.000 0.895 190 Q CB -0.204 28.466 28.738 -0.114 0.000 0.926 190 Q HN 0.434 nan 8.270 nan 0.000 0.417 191 R N -1.076 119.268 120.500 -0.261 0.000 2.055 191 R HA -0.124 4.216 4.340 -0.000 0.000 0.228 191 R C 2.248 178.393 176.300 -0.259 0.000 1.143 191 R CA 1.481 57.458 56.100 -0.205 0.000 0.945 191 R CB -0.533 29.684 30.300 -0.138 0.000 0.841 191 R HN 0.377 nan 8.270 nan 0.000 0.429 192 H N 1.339 120.129 119.070 -0.466 0.000 2.267 192 H HA -0.040 4.515 4.556 -0.000 0.000 0.297 192 H C 0.174 175.251 175.328 -0.418 0.000 1.080 192 H CA 1.053 56.844 56.048 -0.427 0.000 1.278 192 H CB -0.449 28.962 29.762 -0.585 0.000 1.365 192 H HN -0.154 nan 8.280 nan 0.000 0.489 193 V N 2.431 121.921 119.914 -0.708 0.000 2.800 193 V HA -0.207 3.913 4.120 -0.000 0.000 0.299 193 V C 0.999 176.836 176.094 -0.430 0.000 1.151 193 V CA 1.104 63.002 62.300 -0.671 0.000 1.297 193 V CB -1.199 30.323 31.823 -0.500 0.000 0.835 193 V HN 0.453 nan 8.190 nan 0.000 0.484 194 I N 8.773 129.144 120.570 -0.333 0.000 2.696 194 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 194 I C -1.698 174.466 176.117 0.078 0.000 1.129 194 I CA -1.639 59.590 61.300 -0.118 0.000 1.410 194 I CB 0.989 38.955 38.000 -0.057 0.000 1.399 194 I HN 0.530 nan 8.210 nan 0.000 0.579 195 P HA 0.039 nan 4.420 nan 0.000 0.257 195 P C -0.631 176.710 177.300 0.069 0.000 1.189 195 P CA 0.645 63.775 63.100 0.050 0.000 0.780 195 P CB 0.399 32.099 31.700 0.000 0.000 0.772 196 E N 2.768 123.000 120.200 0.054 0.000 2.100 196 E HA 0.166 4.516 4.350 -0.000 0.000 0.252 196 E C -1.318 175.129 176.600 -0.255 0.000 1.526 196 E CA -0.641 55.674 56.400 -0.142 0.000 0.947 196 E CB 0.279 29.881 29.700 -0.163 0.000 1.510 196 E HN 0.290 nan 8.360 nan 0.000 0.472 197 N N 0.444 118.783 118.700 -0.601 0.000 2.424 197 N HA 0.473 5.213 4.740 -0.000 0.000 0.271 197 N C -1.232 173.823 175.510 -0.758 0.000 0.985 197 N CA -0.178 52.390 53.050 -0.802 0.000 0.921 197 N CB 0.789 38.213 38.487 -1.770 0.000 1.149 197 N HN 0.171 nan 8.380 nan 0.000 0.492 198 Y N 0.111 120.316 120.300 -0.159 0.000 2.487 198 Y HA 0.447 4.997 4.550 -0.000 0.000 0.337 198 Y C -0.281 175.724 175.900 0.175 0.000 1.076 198 Y CA -0.773 57.379 58.100 0.085 0.000 1.115 198 Y CB 1.247 39.836 38.460 0.214 0.000 1.235 198 Y HN 0.421 nan 8.280 nan 0.000 0.468 199 W N 4.412 125.987 121.300 0.458 0.000 2.449 199 W HA 0.684 5.344 4.660 -0.000 0.000 0.331 199 W C -0.564 176.162 176.519 0.344 0.000 1.119 199 W CA -0.682 56.928 57.345 0.442 0.000 1.240 199 W CB 1.375 31.030 29.460 0.325 0.000 1.251 199 W HN 0.307 nan 8.180 nan 0.000 0.576 200 I N 0.127 121.100 120.570 0.672 0.000 2.686 200 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 200 I C 0.405 176.842 176.117 0.533 0.000 1.114 200 I CA -1.291 60.305 61.300 0.494 0.000 1.038 200 I CB 1.827 40.124 38.000 0.494 0.000 1.238 200 I HN 0.526 nan 8.210 nan 0.000 0.420 201 G N 5.394 114.445 108.800 0.418 0.000 2.401 201 G HA2 0.335 4.295 3.960 -0.000 0.000 0.288 201 G HA3 0.335 4.295 3.960 -0.000 0.000 0.288 201 G C -0.647 174.606 174.900 0.587 0.000 0.917 201 G CA 0.222 45.632 45.100 0.516 0.000 1.610 201 G HN 0.654 nan 8.290 nan 0.000 0.439 202 L N 2.792 124.360 121.223 0.576 0.000 2.409 202 L HA 0.341 4.681 4.340 -0.000 0.000 0.262 202 L C 0.077 177.118 176.870 0.284 0.000 1.346 202 L CA -0.367 54.545 54.840 0.121 0.000 0.848 202 L CB 0.764 42.674 42.059 -0.248 0.000 1.006 202 L HN 0.498 nan 8.230 nan 0.000 0.505 203 S N 0.480 116.227 115.700 0.079 0.000 2.689 203 S HA 0.620 5.090 4.470 -0.000 0.000 0.306 203 S C -0.724 173.567 174.600 -0.514 0.000 1.104 203 S CA -0.647 57.394 58.200 -0.266 0.000 0.973 203 S CB 1.499 64.221 63.200 -0.798 0.000 1.121 203 S HN 0.294 nan 8.310 nan 0.000 0.523 204 Y N 1.764 121.415 120.300 -1.080 0.000 2.504 204 Y HA 0.271 4.821 4.550 -0.000 0.000 0.351 204 Y C 0.236 175.754 175.900 -0.638 0.000 0.988 204 Y CA -1.079 56.285 58.100 -1.226 0.000 1.239 204 Y CB 0.295 37.891 38.460 -1.440 0.000 1.128 204 Y HN 0.784 nan 8.280 nan 0.000 0.525 205 D N 6.581 126.720 120.400 -0.434 0.000 2.597 205 D HA -0.024 4.616 4.640 -0.000 0.000 0.228 205 D C 1.120 177.400 176.300 -0.032 0.000 1.120 205 D CA 0.470 54.353 54.000 -0.195 0.000 1.083 205 D CB 0.057 40.751 40.800 -0.177 0.000 1.116 205 D HN 0.776 nan 8.370 nan 0.000 0.487 206 K N 1.020 121.484 120.400 0.108 0.000 2.063 206 K HA -0.354 3.966 4.320 -0.000 0.000 0.225 206 K C 1.627 178.274 176.600 0.077 0.000 0.954 206 K CA 2.287 58.631 56.287 0.096 0.000 0.988 206 K CB -0.008 32.454 32.500 -0.064 0.000 0.842 206 K HN 0.075 nan 8.250 nan 0.000 0.475 207 K N 0.992 121.395 120.400 0.005 0.000 2.103 207 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 207 K C 1.330 177.928 176.600 -0.002 0.000 1.052 207 K CA 1.193 57.481 56.287 0.002 0.000 0.945 207 K CB 0.035 32.527 32.500 -0.014 0.000 0.722 207 K HN 0.027 nan 8.250 nan 0.000 0.443 208 K N 1.484 121.865 120.400 -0.032 0.000 2.773 208 K HA -0.073 4.247 4.320 -0.000 0.000 0.222 208 K C -0.541 176.000 176.600 -0.100 0.000 0.985 208 K CA 0.112 56.365 56.287 -0.057 0.000 1.126 208 K CB -0.428 32.031 32.500 -0.068 0.000 0.919 208 K HN -0.022 nan 8.250 nan 0.000 0.487 209 K N 2.189 122.563 120.400 -0.044 0.000 4.192 209 K HA -0.239 4.081 4.320 -0.000 0.000 0.272 209 K C -1.008 175.405 176.600 -0.312 0.000 0.751 209 K CA 1.232 57.495 56.287 -0.040 0.000 0.611 209 K CB -0.824 31.710 32.500 0.057 0.000 1.942 209 K HN 0.566 nan 8.250 nan 0.000 0.413 210 E N 1.087 120.853 120.200 -0.722 0.000 2.431 210 E HA 0.072 4.421 4.350 -0.000 0.000 0.287 210 E C -1.312 174.817 176.600 -0.785 0.000 1.032 210 E CA -0.982 55.043 56.400 -0.625 0.000 0.839 210 E CB 0.150 29.712 29.700 -0.229 0.000 1.218 210 E HN 0.209 nan 8.360 nan 0.000 0.424 211 W N 1.964 122.938 121.300 -0.543 0.000 2.251 211 W HA 0.487 5.147 4.660 -0.000 0.000 0.327 211 W C 0.229 176.574 176.519 -0.292 0.000 1.361 211 W CA 0.603 57.710 57.345 -0.397 0.000 1.234 211 W CB 1.305 30.589 29.460 -0.292 0.000 1.212 211 W HN 0.604 nan 8.180 nan 0.000 0.557 212 A N 4.507 127.273 122.820 -0.091 0.000 2.398 212 A HA 0.570 4.890 4.320 -0.000 0.000 0.301 212 A C -1.393 176.196 177.584 0.009 0.000 1.041 212 A CA -0.927 51.090 52.037 -0.033 0.000 0.711 212 A CB 0.427 19.408 19.000 -0.031 0.000 1.240 212 A HN 0.687 nan 8.150 nan 0.000 0.420 213 W N 1.812 123.201 121.300 0.148 0.000 2.079 213 W HA 0.170 4.830 4.660 -0.000 0.000 0.354 213 W C 1.506 178.123 176.519 0.164 0.000 1.302 213 W CA -0.266 57.181 57.345 0.171 0.000 1.281 213 W CB 0.436 29.976 29.460 0.133 0.000 1.165 213 W HN 0.593 nan 8.180 nan 0.000 0.603 214 I N 2.129 123.018 120.570 0.531 0.000 2.546 214 I HA -0.214 3.955 4.170 -0.000 0.000 0.255 214 I C 1.802 178.064 176.117 0.241 0.000 1.163 214 I CA 1.836 63.346 61.300 0.349 0.000 1.457 214 I CB -0.821 37.367 38.000 0.312 0.000 1.092 214 I HN 0.555 nan 8.210 nan 0.000 0.434 215 D N -0.483 120.058 120.400 0.235 0.000 2.340 215 D HA -0.143 4.497 4.640 -0.000 0.000 0.220 215 D C 0.897 177.284 176.300 0.145 0.000 1.039 215 D CA 0.169 54.253 54.000 0.139 0.000 0.866 215 D CB -0.773 40.076 40.800 0.082 0.000 0.913 215 D HN 0.405 nan 8.370 nan 0.000 0.523 216 N N -0.911 117.915 118.700 0.210 0.000 2.708 216 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 216 N C -0.109 175.499 175.510 0.163 0.000 1.123 216 N CA 0.937 54.095 53.050 0.179 0.000 0.739 216 N CB -0.934 37.620 38.487 0.111 0.000 1.113 216 N HN 0.449 nan 8.380 nan 0.000 0.561 217 G N -0.165 108.744 108.800 0.181 0.000 2.452 217 G HA2 0.603 4.563 3.960 -0.000 0.000 0.324 217 G HA3 0.603 4.563 3.960 -0.000 0.000 0.324 217 G C -2.745 172.255 174.900 0.167 0.000 1.214 217 G CA -1.107 44.068 45.100 0.124 0.000 0.947 217 G HN 0.071 nan 8.290 nan 0.000 0.478 218 P HA 0.167 nan 4.420 nan 0.000 0.271 218 P C 0.115 177.417 177.300 0.003 0.000 1.233 218 P CA -0.034 63.190 63.100 0.206 0.000 0.789 218 P CB 1.629 33.421 31.700 0.154 0.000 0.951 219 S N -0.318 115.380 115.700 -0.003 0.000 2.748 219 S HA 0.352 4.822 4.470 -0.000 0.000 0.299 219 S C 1.007 175.613 174.600 0.010 0.000 1.119 219 S CA -0.472 57.622 58.200 -0.178 0.000 0.997 219 S CB 0.833 63.841 63.200 -0.321 0.000 1.223 219 S HN 0.302 nan 8.310 nan 0.000 0.541 220 K N -0.076 120.325 120.400 0.003 0.000 2.352 220 K HA 0.384 4.704 4.320 -0.000 0.000 0.194 220 K C -0.156 176.487 176.600 0.072 0.000 1.038 220 K CA 0.007 56.316 56.287 0.037 0.000 1.023 220 K CB 0.015 32.528 32.500 0.020 0.000 0.840 220 K HN 0.354 nan 8.250 nan 0.000 0.519 221 L N 2.667 123.950 121.223 0.100 0.000 2.462 221 L HA 0.059 4.399 4.340 -0.000 0.000 0.283 221 L C -0.579 176.406 176.870 0.192 0.000 1.166 221 L CA 0.530 55.461 54.840 0.151 0.000 0.964 221 L CB 0.088 42.280 42.059 0.222 0.000 1.294 221 L HN 0.061 nan 8.230 nan 0.000 0.449 222 D N 5.253 125.728 120.400 0.125 0.000 2.622 222 D HA 0.066 4.706 4.640 -0.000 0.000 0.262 222 D C -0.103 176.238 176.300 0.068 0.000 1.189 222 D CA -0.372 53.695 54.000 0.111 0.000 0.985 222 D CB 0.597 41.447 40.800 0.082 0.000 0.994 222 D HN 0.299 nan 8.370 nan 0.000 0.513 223 M N 2.841 122.481 119.600 0.067 0.000 3.123 223 M HA 0.059 4.539 4.480 -0.000 0.000 0.283 223 M C 1.206 177.479 176.300 -0.045 0.000 1.191 223 M CA -0.310 54.999 55.300 0.015 0.000 1.012 223 M CB 0.341 32.957 32.600 0.027 0.000 1.247 223 M HN 0.172 nan 8.290 nan 0.000 0.542 224 K N 0.199 120.576 120.400 -0.038 0.000 2.525 224 K HA 0.029 4.348 4.320 -0.000 0.000 0.192 224 K C 1.254 177.800 176.600 -0.091 0.000 1.029 224 K CA 0.719 56.949 56.287 -0.096 0.000 1.029 224 K CB -0.268 32.212 32.500 -0.034 0.000 0.814 224 K HN 0.532 nan 8.250 nan 0.000 0.503 225 I N 0.973 121.508 120.570 -0.058 0.000 2.928 225 I HA -0.041 4.129 4.170 -0.000 0.000 0.266 225 I C 0.659 176.734 176.117 -0.070 0.000 1.234 225 I CA 0.147 61.420 61.300 -0.046 0.000 1.483 225 I CB 0.189 38.176 38.000 -0.022 0.000 1.097 225 I HN -0.022 nan 8.210 nan 0.000 0.455 226 R N 1.911 122.346 120.500 -0.109 0.000 4.980 226 R HA -0.033 4.307 4.340 -0.000 0.000 0.190 226 R C 1.192 177.399 176.300 -0.154 0.000 2.095 226 R CA -0.067 55.954 56.100 -0.132 0.000 1.717 226 R CB -0.567 29.623 30.300 -0.183 0.000 1.337 226 R HN 0.239 nan 8.270 nan 0.000 0.820 227 K N 0.476 120.814 120.400 -0.102 0.000 2.564 227 K HA -0.267 4.053 4.320 -0.000 0.000 0.203 227 K C 0.377 176.899 176.600 -0.130 0.000 0.991 227 K CA 1.106 57.339 56.287 -0.091 0.000 0.888 227 K CB -0.283 32.206 32.500 -0.020 0.000 1.060 227 K HN 0.432 nan 8.250 nan 0.000 0.514 228 M N -0.418 119.091 119.600 -0.151 0.000 4.022 228 M HA -0.266 4.214 4.480 -0.000 0.000 0.157 228 M C -0.973 175.364 176.300 0.062 0.000 1.529 228 M CA 1.092 56.273 55.300 -0.198 0.000 1.089 228 M CB -0.954 31.254 32.600 -0.653 0.000 1.344 228 M HN 0.515 nan 8.290 nan 0.000 0.220 229 N N 2.318 121.141 118.700 0.205 0.000 5.359 229 N HA 0.428 5.168 4.740 -0.000 0.000 0.128 229 N C -1.435 174.262 175.510 0.313 0.000 2.020 229 N CA 0.416 53.658 53.050 0.320 0.000 2.539 229 N CB 0.083 38.795 38.487 0.376 0.000 0.574 229 N HN 0.742 nan 8.380 nan 0.000 0.780 230 F N 1.730 121.727 119.950 0.078 0.000 3.194 230 F HA 0.386 4.913 4.527 -0.000 0.000 0.327 230 F C -0.665 175.157 175.800 0.037 0.000 1.141 230 F CA -0.875 57.153 58.000 0.046 0.000 0.862 230 F CB 0.626 39.648 39.000 0.037 0.000 1.447 230 F HN 0.342 nan 8.300 nan 0.000 0.479 231 K N 1.959 121.817 120.400 -0.902 0.000 3.443 231 K HA 0.353 4.673 4.320 -0.000 0.000 0.290 231 K C -0.515 176.077 176.600 -0.014 0.000 0.785 231 K CA 0.756 56.796 56.287 -0.412 0.000 1.004 231 K CB -0.578 31.620 32.500 -0.503 0.000 1.084 231 K HN 0.599 nan 8.250 nan 0.000 0.366 232 S N -0.169 115.624 115.700 0.155 0.000 2.563 232 S HA 0.458 4.928 4.470 -0.000 0.000 0.279 232 S C -1.317 173.374 174.600 0.152 0.000 1.155 232 S CA -1.037 57.273 58.200 0.184 0.000 0.928 232 S CB 1.403 64.784 63.200 0.302 0.000 1.107 232 S HN 0.516 nan 8.310 nan 0.000 0.462 233 R N 2.913 123.447 120.500 0.057 0.000 3.149 233 R HA 1.012 5.352 4.340 -0.000 0.000 0.213 233 R C 1.232 177.573 176.300 0.068 0.000 1.639 233 R CA 1.061 57.154 56.100 -0.012 0.000 0.930 233 R CB 0.034 30.155 30.300 -0.299 0.000 2.313 233 R HN 1.488 nan 8.270 nan 0.000 0.533 234 G N -1.022 107.726 108.800 -0.087 0.000 2.541 234 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.208 234 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.208 234 G C -1.110 173.755 174.900 -0.059 0.000 1.191 234 G CA -0.363 44.715 45.100 -0.036 0.000 1.217 234 G HN 0.785 nan 8.290 nan 0.000 0.566 235 c N -0.747 117.967 118.600 0.190 0.000 3.171 235 c HA 0.812 5.382 4.570 -0.000 0.000 0.308 235 c C 0.250 174.745 174.090 0.675 0.000 1.334 235 c CA -0.385 56.086 56.329 0.235 0.000 1.473 235 c CB 1.394 43.689 42.510 -0.358 0.000 1.866 235 c HN 0.866 nan 8.230 nan 0.000 0.465 236 V N 1.515 121.839 119.914 0.683 0.000 2.732 236 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 236 V C -0.503 175.999 176.094 0.680 0.000 1.053 236 V CA -0.321 62.257 62.300 0.464 0.000 0.957 236 V CB 1.326 33.254 31.823 0.175 0.000 1.018 236 V HN 0.846 nan 8.190 nan 0.000 0.452 237 F N 1.928 122.051 119.950 0.289 0.000 2.613 237 F HA 0.858 5.385 4.527 -0.000 0.000 0.314 237 F C -1.219 174.608 175.800 0.044 0.000 1.075 237 F CA -1.230 56.832 58.000 0.104 0.000 0.945 237 F CB 1.865 40.616 39.000 -0.415 0.000 1.310 237 F HN 0.469 nan 8.300 nan 0.000 0.467 238 L N 1.868 123.313 121.223 0.370 0.000 2.334 238 L HA 0.772 5.112 4.340 -0.000 0.000 0.276 238 L C -0.879 176.157 176.870 0.277 0.000 1.014 238 L CA -0.269 54.719 54.840 0.248 0.000 0.815 238 L CB 2.006 44.191 42.059 0.209 0.000 1.268 238 L HN 0.910 nan 8.230 nan 0.000 0.428 239 S N 2.105 117.902 115.700 0.162 0.000 2.638 239 S HA 0.393 4.863 4.470 -0.000 0.000 0.302 239 S C 0.476 175.104 174.600 0.046 0.000 1.096 239 S CA -0.887 57.382 58.200 0.115 0.000 0.953 239 S CB 2.053 65.306 63.200 0.088 0.000 1.107 239 S HN 0.593 nan 8.310 nan 0.000 0.503 240 K N 0.683 121.094 120.400 0.019 0.000 2.360 240 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 240 K C 0.819 177.399 176.600 -0.034 0.000 1.046 240 K CA 1.161 57.428 56.287 -0.033 0.000 0.940 240 K CB -0.103 32.371 32.500 -0.043 0.000 0.748 240 K HN 0.587 nan 8.250 nan 0.000 0.465 241 A N 0.810 123.622 122.820 -0.014 0.000 2.569 241 A HA 0.272 4.592 4.320 -0.000 0.000 0.284 241 A C -0.162 177.414 177.584 -0.014 0.000 0.948 241 A CA -0.451 51.575 52.037 -0.018 0.000 1.007 241 A CB 0.522 19.510 19.000 -0.021 0.000 1.232 241 A HN 0.025 nan 8.150 nan 0.000 0.530 242 R N -0.696 119.801 120.500 -0.004 0.000 2.799 242 R HA 0.706 5.046 4.340 -0.000 0.000 0.270 242 R C -1.730 174.544 176.300 -0.043 0.000 1.010 242 R CA -0.713 55.373 56.100 -0.023 0.000 0.916 242 R CB 1.771 32.069 30.300 -0.003 0.000 1.228 242 R HN 0.130 nan 8.270 nan 0.000 0.469 243 I N 2.263 122.764 120.570 -0.116 0.000 2.588 243 I HA 0.264 4.434 4.170 -0.000 0.000 0.278 243 I C -1.101 174.842 176.117 -0.291 0.000 1.144 243 I CA -0.277 60.925 61.300 -0.163 0.000 1.074 243 I CB 1.525 39.479 38.000 -0.076 0.000 1.235 243 I HN 0.638 nan 8.210 nan 0.000 0.472 244 E N 4.358 124.217 120.200 -0.569 0.000 2.392 244 E HA 0.546 4.896 4.350 -0.000 0.000 0.269 244 E C -1.184 174.982 176.600 -0.724 0.000 0.924 244 E CA -0.537 55.497 56.400 -0.611 0.000 0.784 244 E CB 2.076 31.412 29.700 -0.607 0.000 1.292 244 E HN 0.523 nan 8.360 nan 0.000 0.447 245 D N 1.786 121.972 120.400 -0.357 0.000 2.326 245 D HA 0.586 5.226 4.640 -0.000 0.000 0.248 245 D C -0.013 176.379 176.300 0.153 0.000 1.001 245 D CA -0.475 53.495 54.000 -0.050 0.000 0.961 245 D CB 1.972 42.779 40.800 0.012 0.000 1.183 245 D HN 0.497 nan 8.370 nan 0.000 0.502 246 I N -1.250 119.565 120.570 0.409 0.000 3.203 246 I HA 0.058 4.228 4.170 -0.000 0.000 0.321 246 I C -1.634 174.753 176.117 0.450 0.000 1.415 246 I CA -0.784 60.785 61.300 0.449 0.000 0.909 246 I CB 2.128 40.491 38.000 0.605 0.000 1.260 246 I HN 0.272 nan 8.210 nan 0.000 0.499 247 D N 1.846 122.464 120.400 0.363 0.000 2.363 247 D HA 0.113 4.753 4.640 -0.000 0.000 0.263 247 D C 0.743 177.241 176.300 0.330 0.000 1.258 247 D CA 0.060 54.210 54.000 0.250 0.000 0.907 247 D CB 0.552 41.449 40.800 0.161 0.000 1.107 247 D HN 0.519 nan 8.370 nan 0.000 0.495 248 c N 3.778 122.468 118.600 0.151 0.000 2.479 248 c HA -0.011 4.559 4.570 -0.000 0.000 0.292 248 c C 1.497 175.588 174.090 0.002 0.000 1.497 248 c CA -0.171 56.126 56.329 -0.053 0.000 1.714 248 c CB -1.331 40.996 42.510 -0.305 0.000 1.610 248 c HN 0.562 nan 8.230 nan 0.000 0.589 249 N N 0.294 119.049 118.700 0.091 0.000 2.184 249 N HA 0.163 4.903 4.740 -0.000 0.000 0.206 249 N C 0.027 175.580 175.510 0.073 0.000 1.151 249 N CA 0.041 53.127 53.050 0.059 0.000 0.878 249 N CB 0.473 38.973 38.487 0.022 0.000 1.014 249 N HN 0.364 nan 8.380 nan 0.000 0.512 250 I N 3.981 124.622 120.570 0.119 0.000 2.471 250 I HA 0.133 4.303 4.170 -0.000 0.000 0.286 250 I C -2.043 173.942 176.117 -0.219 0.000 1.079 250 I CA -2.146 59.071 61.300 -0.138 0.000 1.398 250 I CB 0.497 38.268 38.000 -0.382 0.000 1.403 250 I HN -0.227 nan 8.210 nan 0.000 0.530 251 P HA 0.284 nan 4.420 nan 0.000 0.287 251 P C -1.411 175.718 177.300 -0.285 0.000 1.294 251 P CA 0.044 63.071 63.100 -0.122 0.000 0.776 251 P CB 0.708 32.374 31.700 -0.057 0.000 0.889 252 Y N 1.842 122.124 120.300 -0.030 0.000 2.698 252 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 252 Y C 0.807 176.621 175.900 -0.143 0.000 1.119 252 Y CA -1.219 56.652 58.100 -0.382 0.000 1.109 252 Y CB 0.376 38.321 38.460 -0.859 0.000 1.308 252 Y HN 0.251 nan 8.280 nan 0.000 0.499 253 Y N -0.581 119.665 120.300 -0.089 0.000 2.260 253 Y HA 0.385 4.935 4.550 -0.000 0.000 0.339 253 Y C 0.293 176.322 175.900 0.215 0.000 1.317 253 Y CA -1.390 56.676 58.100 -0.057 0.000 1.514 253 Y CB 0.451 38.642 38.460 -0.450 0.000 1.382 253 Y HN 0.389 nan 8.280 nan 0.000 0.581 254 c N 2.019 120.930 118.600 0.518 0.000 2.493 254 c HA 0.639 5.209 4.570 -0.000 0.000 0.326 254 c C -0.104 174.267 174.090 0.468 0.000 1.200 254 c CA -1.008 55.599 56.329 0.464 0.000 1.739 254 c CB 0.253 42.941 42.510 0.297 0.000 2.300 254 c HN 0.514 nan 8.230 nan 0.000 0.500 255 I N 2.441 123.220 120.570 0.348 0.000 2.563 255 I HA 0.213 4.383 4.170 -0.000 0.000 0.276 255 I C -0.622 175.560 176.117 0.108 0.000 1.074 255 I CA 0.085 61.489 61.300 0.174 0.000 1.124 255 I CB 0.675 38.826 38.000 0.252 0.000 1.225 255 I HN 0.612 nan 8.210 nan 0.000 0.482 256 c N 4.036 122.659 118.600 0.038 0.000 2.435 256 c HA 0.649 5.219 4.570 -0.000 0.000 0.375 256 c C 1.071 175.220 174.090 0.099 0.000 1.281 256 c CA -0.425 55.943 56.329 0.064 0.000 1.963 256 c CB 0.209 42.752 42.510 0.056 0.000 2.490 256 c HN 0.903 nan 8.230 nan 0.000 0.557 257 G N 2.221 111.070 108.800 0.081 0.000 3.418 257 G HA2 0.600 4.560 3.960 -0.000 0.000 0.325 257 G HA3 0.600 4.560 3.960 -0.000 0.000 0.325 257 G C -0.253 174.581 174.900 -0.111 0.000 1.556 257 G CA -0.163 44.933 45.100 -0.008 0.000 1.047 257 G HN 1.029 nan 8.290 nan 0.000 0.500 258 K N 1.429 121.753 120.400 -0.127 0.000 2.118 258 K HA 0.728 5.047 4.320 -0.000 0.000 0.264 258 K C 0.370 176.884 176.600 -0.144 0.000 1.000 258 K CA -0.587 55.635 56.287 -0.109 0.000 0.929 258 K CB 0.754 33.200 32.500 -0.089 0.000 1.021 258 K HN 0.470 nan 8.250 nan 0.000 0.463 259 K N 0.390 120.728 120.400 -0.102 0.000 2.098 259 K HA 0.449 4.769 4.320 -0.000 0.000 0.244 259 K C 0.604 177.165 176.600 -0.064 0.000 1.014 259 K CA -0.767 55.463 56.287 -0.094 0.000 0.917 259 K CB 0.757 33.216 32.500 -0.069 0.000 1.072 259 K HN 0.346 nan 8.250 nan 0.000 0.477 260 L N 0.054 121.245 121.223 -0.054 0.000 2.749 260 L HA 0.194 4.534 4.340 -0.000 0.000 0.242 260 L C 0.093 176.947 176.870 -0.026 0.000 1.103 260 L CA 0.624 55.446 54.840 -0.029 0.000 0.906 260 L CB 0.011 42.057 42.059 -0.021 0.000 1.228 260 L HN 0.733 nan 8.230 nan 0.000 0.517 261 D N 0.000 120.381 120.400 -0.032 0.000 6.856 261 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 261 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 261 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 261 D HN 0.000 nan 8.370 nan 0.000 0.683