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 1ypo_1_D DATA FIRST_RESID 142 DATA SEQUENCE APcPQDWIWH GENcYLFSSG SFNWEKSQEK cLSLDAKLLK INSTADLDFI DATA SEQUENCE QQAISYSSFP FWMGLSRRNP SYPWLWEDGS PLMPHLFRVR GAVSQTYPSG DATA SEQUENCE TcAYIQRGAV YAENcILAAF SIcQKKANL 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 142 A HA 0.000 nan 4.320 nan 0.000 0.244 142 A C 0.000 177.391 177.584 -0.321 0.000 1.274 142 A CA 0.000 51.908 52.037 -0.215 0.000 0.836 142 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 143 P HA -0.028 nan 4.420 nan 0.000 0.215 143 P C 0.486 177.478 177.300 -0.512 0.000 1.153 143 P CA 1.294 63.938 63.100 -0.760 0.000 0.853 143 P CB 0.198 30.782 31.700 -1.860 0.000 0.788 144 c N -2.982 115.388 118.600 -0.384 0.000 3.154 144 c HA 0.555 5.126 4.570 0.001 0.000 0.312 144 c C -2.332 171.660 174.090 -0.163 0.000 1.349 144 c CA -1.478 54.725 56.329 -0.209 0.000 1.518 144 c CB 0.974 43.505 42.510 0.034 0.000 1.934 144 c HN 0.055 nan 8.230 nan 0.000 0.462 145 P HA 0.247 nan 4.420 nan 0.000 0.274 145 P C -0.970 176.381 177.300 0.084 0.000 1.246 145 P CA -0.260 62.737 63.100 -0.173 0.000 0.795 145 P CB 0.320 31.740 31.700 -0.466 0.000 1.006 146 Q N 1.081 120.950 119.800 0.114 0.000 2.337 146 Q HA 0.028 4.369 4.340 0.001 0.000 0.270 146 Q C -0.207 175.977 176.000 0.307 0.000 1.002 146 Q CA 0.638 56.546 55.803 0.176 0.000 0.888 146 Q CB 0.171 28.980 28.738 0.118 0.000 1.222 146 Q HN 0.442 nan 8.270 nan 0.000 0.400 147 D N -0.060 120.514 120.400 0.290 0.000 2.553 147 D HA -0.154 4.486 4.640 0.001 0.000 0.178 147 D C -1.001 175.500 176.300 0.336 0.000 0.951 147 D CA 0.990 55.158 54.000 0.281 0.000 1.015 147 D CB -1.001 39.944 40.800 0.242 0.000 1.069 147 D HN 0.457 nan 8.370 nan 0.000 0.463 148 W N 0.850 122.259 121.300 0.181 0.000 2.332 148 W HA 0.640 5.301 4.660 0.000 0.000 0.351 148 W C 0.857 177.557 176.519 0.302 0.000 1.195 148 W CA -0.424 57.066 57.345 0.242 0.000 1.334 148 W CB 0.445 30.022 29.460 0.195 0.000 1.206 148 W HN -0.203 nan 8.180 nan 0.000 0.637 149 I N 2.149 123.090 120.570 0.619 0.000 2.354 149 I HA 0.131 4.301 4.170 0.001 0.000 0.292 149 I C -0.806 175.728 176.117 0.695 0.000 0.989 149 I CA -0.843 60.807 61.300 0.583 0.000 1.188 149 I CB 0.801 39.151 38.000 0.583 0.000 1.342 149 I HN 0.318 nan 8.210 nan 0.000 0.457 150 W N 8.010 129.533 121.300 0.371 0.000 2.331 150 W HA 0.374 5.034 4.660 0.001 0.000 0.306 150 W C -0.991 175.697 176.519 0.283 0.000 1.162 150 W CA -0.505 57.019 57.345 0.298 0.000 1.232 150 W CB 0.389 29.959 29.460 0.183 0.000 1.235 150 W HN 0.416 nan 8.180 nan 0.000 0.479 151 H N 5.244 124.273 119.070 -0.069 0.000 3.013 151 H HA 0.462 5.018 4.556 0.000 0.000 0.326 151 H C 0.865 176.002 175.328 -0.318 0.000 0.973 151 H CA 0.245 56.027 56.048 -0.443 0.000 1.369 151 H CB 1.011 30.364 29.762 -0.682 0.000 1.598 151 H HN 0.809 nan 8.280 nan 0.000 0.518 152 G N 4.101 112.460 108.800 -0.735 0.000 2.672 152 G HA2 -0.394 3.567 3.960 0.001 0.000 0.332 152 G HA3 -0.394 3.567 3.960 0.001 0.000 0.332 152 G C 0.880 175.794 174.900 0.023 0.000 1.213 152 G CA 0.862 45.734 45.100 -0.380 0.000 0.980 152 G HN 0.646 nan 8.290 nan 0.000 0.548 153 E N 1.588 121.813 120.200 0.043 0.000 2.474 153 E HA 0.172 4.522 4.350 0.001 0.000 0.195 153 E C 0.336 177.014 176.600 0.130 0.000 1.039 153 E CA -0.144 56.325 56.400 0.115 0.000 0.881 153 E CB 0.199 29.928 29.700 0.049 0.000 0.970 153 E HN 0.346 nan 8.360 nan 0.000 0.486 154 N N -0.108 118.695 118.700 0.171 0.000 2.469 154 N HA 0.352 5.092 4.740 0.001 0.000 0.286 154 N C -1.178 174.461 175.510 0.214 0.000 1.275 154 N CA -0.472 52.631 53.050 0.088 0.000 0.790 154 N CB 1.886 40.314 38.487 -0.099 0.000 1.446 154 N HN -0.087 nan 8.380 nan 0.000 0.501 155 c N 1.297 119.936 118.600 0.065 0.000 2.455 155 c HA 0.595 5.166 4.570 0.001 0.000 0.320 155 c C -0.960 173.312 174.090 0.304 0.000 1.226 155 c CA -0.788 55.759 56.329 0.364 0.000 1.569 155 c CB -0.620 42.071 42.510 0.303 0.000 2.200 155 c HN 0.577 nan 8.230 nan 0.000 0.491 156 Y N 1.988 122.637 120.300 0.582 0.000 2.446 156 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 156 Y C -0.217 175.653 175.900 -0.049 0.000 0.984 156 Y CA -1.016 57.236 58.100 0.254 0.000 1.058 156 Y CB 1.219 39.796 38.460 0.196 0.000 1.220 156 Y HN 0.493 nan 8.280 nan 0.000 0.455 157 L N 3.434 124.390 121.223 -0.445 0.000 2.356 157 L HA 0.602 4.942 4.340 0.001 0.000 0.277 157 L C -1.772 174.897 176.870 -0.335 0.000 0.996 157 L CA -0.752 53.683 54.840 -0.675 0.000 0.822 157 L CB 0.591 41.751 42.059 -1.498 0.000 1.256 157 L HN 0.427 nan 8.230 nan 0.000 0.413 158 F N 3.711 123.615 119.950 -0.078 0.000 2.309 158 F HA 0.360 4.887 4.527 0.001 0.000 0.366 158 F C 0.955 176.852 175.800 0.162 0.000 1.104 158 F CA -0.562 57.505 58.000 0.113 0.000 1.179 158 F CB 0.469 39.551 39.000 0.138 0.000 1.437 158 F HN 0.573 nan 8.300 nan 0.000 0.528 159 S N 0.341 116.186 115.700 0.242 0.000 2.558 159 S HA -0.091 4.379 4.470 0.001 0.000 0.297 159 S C 1.269 176.035 174.600 0.276 0.000 1.283 159 S CA 0.050 58.367 58.200 0.193 0.000 1.044 159 S CB 0.694 63.984 63.200 0.150 0.000 0.789 159 S HN 0.694 nan 8.310 nan 0.000 0.500 160 S N 2.393 118.178 115.700 0.140 0.000 2.421 160 S HA 0.284 4.755 4.470 0.001 0.000 0.224 160 S C 1.058 175.558 174.600 -0.166 0.000 1.035 160 S CA -0.007 58.257 58.200 0.105 0.000 0.953 160 S CB -0.805 62.445 63.200 0.083 0.000 0.810 160 S HN 1.182 nan 8.310 nan 0.000 0.497 161 G N 0.912 109.611 108.800 -0.169 0.000 2.477 161 G HA2 0.487 4.447 3.960 0.001 0.000 0.304 161 G HA3 0.487 4.447 3.960 0.001 0.000 0.304 161 G C -0.856 173.573 174.900 -0.785 0.000 1.175 161 G CA -0.448 44.423 45.100 -0.382 0.000 0.907 161 G HN 0.355 nan 8.290 nan 0.000 0.509 162 S N 0.165 115.205 115.700 -1.099 0.000 2.601 162 S HA 0.711 5.181 4.470 0.001 0.000 0.312 162 S C -0.961 173.151 174.600 -0.812 0.000 1.107 162 S CA -0.800 56.859 58.200 -0.901 0.000 1.129 162 S CB -0.331 62.355 63.200 -0.857 0.000 0.982 162 S HN 0.327 nan 8.310 nan 0.000 0.469 163 F N 2.459 122.357 119.950 -0.086 0.000 2.679 163 F HA 0.515 5.043 4.527 0.000 0.000 0.341 163 F C 0.673 176.584 175.800 0.185 0.000 1.095 163 F CA -1.289 56.717 58.000 0.011 0.000 1.004 163 F CB 0.845 39.828 39.000 -0.029 0.000 1.388 163 F HN 0.607 nan 8.300 nan 0.000 0.505 164 N N -0.933 117.982 118.700 0.358 0.000 2.288 164 N HA -0.097 4.643 4.740 0.001 0.000 0.237 164 N C 0.326 175.913 175.510 0.129 0.000 1.311 164 N CA -0.410 52.825 53.050 0.307 0.000 0.909 164 N CB 0.320 38.919 38.487 0.187 0.000 1.167 164 N HN 0.815 nan 8.380 nan 0.000 0.476 165 W N -0.383 120.696 121.300 -0.368 0.000 2.374 165 W HA -0.075 4.585 4.660 0.001 0.000 0.288 165 W C 2.008 178.320 176.519 -0.346 0.000 1.218 165 W CA 1.267 58.130 57.345 -0.803 0.000 1.245 165 W CB -0.007 28.786 29.460 -1.112 0.000 1.126 165 W HN 0.808 nan 8.180 nan 0.000 0.545 166 E N 0.265 120.466 120.200 0.000 0.000 2.031 166 E HA -0.253 4.097 4.350 0.001 0.000 0.193 166 E C 2.209 178.691 176.600 -0.196 0.000 0.994 166 E CA 1.470 57.845 56.400 -0.040 0.000 0.800 166 E CB -0.072 29.658 29.700 0.051 0.000 0.752 166 E HN -0.017 nan 8.360 nan 0.000 0.447 167 K N 0.560 120.878 120.400 -0.137 0.000 1.978 167 K HA -0.111 4.209 4.320 0.001 0.000 0.214 167 K C 2.347 178.793 176.600 -0.256 0.000 1.049 167 K CA 1.490 57.661 56.287 -0.193 0.000 0.939 167 K CB -1.020 31.380 32.500 -0.166 0.000 0.721 167 K HN 0.042 nan 8.250 nan 0.000 0.441 168 S N 1.663 117.243 115.700 -0.201 0.000 2.413 168 S HA -0.244 4.227 4.470 0.001 0.000 0.237 168 S C 2.006 176.419 174.600 -0.311 0.000 1.044 168 S CA 1.693 59.787 58.200 -0.176 0.000 1.024 168 S CB -0.213 62.959 63.200 -0.046 0.000 0.829 168 S HN 0.418 nan 8.310 nan 0.000 0.475 169 Q N 0.831 120.317 119.800 -0.522 0.000 2.049 169 Q HA -0.119 4.221 4.340 0.001 0.000 0.198 169 Q C 1.800 177.633 176.000 -0.279 0.000 0.971 169 Q CA 1.240 56.718 55.803 -0.541 0.000 0.833 169 Q CB -0.116 28.111 28.738 -0.851 0.000 0.896 169 Q HN 0.623 nan 8.270 nan 0.000 0.434 170 E N 0.320 120.378 120.200 -0.237 0.000 2.204 170 E HA -0.145 4.206 4.350 0.001 0.000 0.194 170 E C 1.675 178.198 176.600 -0.128 0.000 0.989 170 E CA 0.830 57.138 56.400 -0.153 0.000 0.824 170 E CB 0.126 29.741 29.700 -0.142 0.000 0.756 170 E HN 0.277 nan 8.360 nan 0.000 0.477 171 K N -0.224 120.085 120.400 -0.152 0.000 2.459 171 K HA 0.056 4.377 4.320 0.001 0.000 0.193 171 K C 1.655 178.228 176.600 -0.045 0.000 1.030 171 K CA 0.094 56.314 56.287 -0.111 0.000 1.026 171 K CB 0.240 32.647 32.500 -0.154 0.000 0.809 171 K HN 0.121 nan 8.250 nan 0.000 0.504 172 c N 0.409 118.978 118.600 -0.052 0.000 2.507 172 c HA 0.114 4.684 4.570 0.001 0.000 0.280 172 c C 2.184 176.295 174.090 0.035 0.000 1.345 172 c CA 0.179 56.514 56.329 0.010 0.000 1.736 172 c CB -0.386 42.113 42.510 -0.018 0.000 2.060 172 c HN 0.410 nan 8.230 nan 0.000 0.498 173 L N 0.322 121.540 121.223 -0.010 0.000 2.240 173 L HA -0.032 4.308 4.340 0.001 0.000 0.211 173 L C 2.574 179.447 176.870 0.003 0.000 1.106 173 L CA 1.101 55.940 54.840 -0.001 0.000 0.793 173 L CB -0.648 41.398 42.059 -0.021 0.000 0.927 173 L HN 0.287 nan 8.230 nan 0.000 0.446 174 S N -0.036 115.660 115.700 -0.006 0.000 2.507 174 S HA 0.005 4.476 4.470 0.001 0.000 0.235 174 S C 1.520 176.139 174.600 0.032 0.000 0.988 174 S CA 0.755 58.953 58.200 -0.003 0.000 0.944 174 S CB 0.035 63.218 63.200 -0.027 0.000 0.762 174 S HN 0.403 nan 8.310 nan 0.000 0.526 175 L N 0.875 122.139 121.223 0.069 0.000 2.959 175 L HA 0.312 4.652 4.340 0.001 0.000 0.259 175 L C -0.004 176.921 176.870 0.093 0.000 1.185 175 L CA 0.104 55.022 54.840 0.130 0.000 0.998 175 L CB 0.092 42.321 42.059 0.282 0.000 1.337 175 L HN 0.223 nan 8.230 nan 0.000 0.555 176 D N 1.141 121.570 120.400 0.048 0.000 2.760 176 D HA -0.128 4.512 4.640 0.001 0.000 0.244 176 D C -0.294 176.024 176.300 0.029 0.000 1.123 176 D CA 0.867 54.877 54.000 0.016 0.000 0.719 176 D CB -0.325 40.461 40.800 -0.022 0.000 1.045 176 D HN 0.463 nan 8.370 nan 0.000 0.426 177 A N 0.742 123.604 122.820 0.069 0.000 2.536 177 A HA 0.721 5.041 4.320 0.001 0.000 0.293 177 A C -1.052 176.575 177.584 0.073 0.000 1.119 177 A CA -0.494 51.599 52.037 0.092 0.000 0.654 177 A CB 1.196 20.336 19.000 0.233 0.000 1.291 177 A HN 0.368 nan 8.150 nan 0.000 0.439 178 K N 0.529 120.971 120.400 0.070 0.000 2.318 178 K HA 0.791 5.112 4.320 0.001 0.000 0.249 178 K C -0.961 175.681 176.600 0.070 0.000 0.942 178 K CA -0.692 55.631 56.287 0.061 0.000 0.808 178 K CB 1.597 34.139 32.500 0.069 0.000 1.189 178 K HN 0.553 nan 8.250 nan 0.000 0.428 179 L N 2.315 123.580 121.223 0.069 0.000 2.516 179 L HA -0.038 4.302 4.340 0.001 0.000 0.288 179 L C 0.497 177.466 176.870 0.165 0.000 1.246 179 L CA -0.482 54.419 54.840 0.102 0.000 0.844 179 L CB -0.002 42.123 42.059 0.109 0.000 1.106 179 L HN 0.632 nan 8.230 nan 0.000 0.509 180 L N 3.826 125.156 121.223 0.179 0.000 2.667 180 L HA -0.120 4.220 4.340 0.001 0.000 0.296 180 L C 0.126 177.104 176.870 0.180 0.000 1.252 180 L CA 1.072 56.032 54.840 0.200 0.000 0.891 180 L CB -0.190 41.995 42.059 0.210 0.000 1.141 180 L HN 0.561 nan 8.230 nan 0.000 0.501 181 K N 6.709 127.104 120.400 -0.010 0.000 2.664 181 K HA 0.367 4.688 4.320 0.001 0.000 0.234 181 K C -1.064 175.266 176.600 -0.451 0.000 0.980 181 K CA -0.511 55.457 56.287 -0.532 0.000 0.996 181 K CB 0.414 32.562 32.500 -0.587 0.000 1.190 181 K HN 0.679 nan 8.250 nan 0.000 0.479 182 I N 3.722 124.128 120.570 -0.274 0.000 2.406 182 I HA 0.029 4.199 4.170 0.001 0.000 0.293 182 I C 0.425 176.556 176.117 0.023 0.000 1.101 182 I CA 0.140 61.482 61.300 0.069 0.000 1.334 182 I CB 0.366 38.596 38.000 0.384 0.000 1.421 182 I HN 0.588 nan 8.210 nan 0.000 0.513 183 N N 4.815 123.507 118.700 -0.013 0.000 2.321 183 N HA 0.136 4.877 4.740 0.001 0.000 0.242 183 N C -0.713 174.836 175.510 0.066 0.000 1.141 183 N CA -0.253 52.799 53.050 0.004 0.000 0.864 183 N CB 0.440 38.896 38.487 -0.052 0.000 1.100 183 N HN 0.764 nan 8.380 nan 0.000 0.510 184 S N -2.938 112.826 115.700 0.106 0.000 2.707 184 S HA 0.010 4.480 4.470 0.001 0.000 0.270 184 S C 0.671 175.345 174.600 0.123 0.000 1.031 184 S CA -0.804 57.455 58.200 0.098 0.000 0.866 184 S CB 0.448 63.694 63.200 0.075 0.000 1.114 184 S HN 0.058 nan 8.310 nan 0.000 0.465 185 T N -0.649 113.966 114.554 0.100 0.000 2.951 185 T HA 0.200 4.551 4.350 0.001 0.000 0.268 185 T C 1.965 176.724 174.700 0.098 0.000 1.073 185 T CA 1.069 63.230 62.100 0.102 0.000 1.134 185 T CB -0.684 68.231 68.868 0.077 0.000 0.884 185 T HN 1.186 nan 8.240 nan 0.000 0.479 186 A N 1.920 124.795 122.820 0.092 0.000 1.968 186 A HA -0.022 4.299 4.320 0.001 0.000 0.217 186 A C 2.045 179.718 177.584 0.147 0.000 1.169 186 A CA 1.366 53.464 52.037 0.101 0.000 0.638 186 A CB -0.670 18.376 19.000 0.078 0.000 0.812 186 A HN 0.380 nan 8.150 nan 0.000 0.446 187 D N -0.559 119.930 120.400 0.148 0.000 2.144 187 D HA -0.086 4.555 4.640 0.001 0.000 0.200 187 D C 1.762 178.160 176.300 0.162 0.000 0.978 187 D CA 0.839 54.948 54.000 0.182 0.000 0.833 187 D CB -0.097 40.804 40.800 0.168 0.000 0.961 187 D HN 0.400 nan 8.370 nan 0.000 0.470 188 L N 0.059 121.366 121.223 0.139 0.000 2.270 188 L HA -0.040 4.300 4.340 0.001 0.000 0.210 188 L C 1.213 178.105 176.870 0.037 0.000 1.104 188 L CA 0.994 55.892 54.840 0.096 0.000 0.804 188 L CB 0.144 42.292 42.059 0.148 0.000 0.937 188 L HN -0.105 nan 8.230 nan 0.000 0.450 189 D N -0.824 119.615 120.400 0.064 0.000 2.269 189 D HA -0.170 4.470 4.640 0.001 0.000 0.208 189 D C 1.703 178.014 176.300 0.018 0.000 0.963 189 D CA 0.895 54.915 54.000 0.033 0.000 0.864 189 D CB 0.201 41.034 40.800 0.054 0.000 0.936 189 D HN 0.361 nan 8.370 nan 0.000 0.505 190 F N 1.424 121.300 119.950 -0.124 0.000 2.147 190 F HA -0.037 4.491 4.527 0.000 0.000 0.291 190 F C 1.932 177.574 175.800 -0.263 0.000 1.093 190 F CA 0.558 58.410 58.000 -0.247 0.000 1.263 190 F CB -0.233 38.521 39.000 -0.410 0.000 1.036 190 F HN -0.238 nan 8.300 nan 0.000 0.481 191 I N 0.987 121.231 120.570 -0.542 0.000 2.530 191 I HA -0.244 3.926 4.170 0.001 0.000 0.257 191 I C 2.127 177.964 176.117 -0.467 0.000 1.179 191 I CA 1.323 62.269 61.300 -0.590 0.000 1.440 191 I CB -1.405 36.416 38.000 -0.298 0.000 1.087 191 I HN 0.387 nan 8.210 nan 0.000 0.440 192 Q N 0.712 120.303 119.800 -0.348 0.000 2.163 192 Q HA -0.131 4.210 4.340 0.001 0.000 0.198 192 Q C 2.150 177.947 176.000 -0.338 0.000 0.954 192 Q CA 1.219 56.845 55.803 -0.295 0.000 0.851 192 Q CB -0.197 28.436 28.738 -0.174 0.000 0.928 192 Q HN 0.473 nan 8.270 nan 0.000 0.459 193 Q N -1.034 118.567 119.800 -0.331 0.000 2.297 193 Q HA -0.027 4.313 4.340 0.001 0.000 0.204 193 Q C 1.295 177.047 176.000 -0.414 0.000 0.962 193 Q CA 1.098 56.729 55.803 -0.286 0.000 0.879 193 Q CB 0.009 28.640 28.738 -0.179 0.000 0.947 193 Q HN 0.465 nan 8.270 nan 0.000 0.462 194 A N 0.778 123.230 122.820 -0.614 0.000 2.072 194 A HA 0.031 4.352 4.320 0.001 0.000 0.216 194 A C 1.621 178.635 177.584 -0.951 0.000 1.156 194 A CA 0.671 52.255 52.037 -0.754 0.000 0.701 194 A CB -0.098 18.355 19.000 -0.912 0.000 0.816 194 A HN 0.547 nan 8.150 nan 0.000 0.458 195 I N -3.330 116.727 120.570 -0.854 0.000 3.966 195 I HA 0.175 4.345 4.170 0.001 0.000 0.324 195 I C 1.449 177.078 176.117 -0.814 0.000 1.517 195 I CA 0.685 61.389 61.300 -0.994 0.000 1.117 195 I CB 0.139 37.624 38.000 -0.859 0.000 1.190 195 I HN 0.096 nan 8.210 nan 0.000 0.466 196 S N 2.142 117.446 115.700 -0.661 0.000 2.407 196 S HA -0.290 4.180 4.470 0.001 0.000 0.235 196 S C 1.594 176.020 174.600 -0.290 0.000 1.036 196 S CA 1.770 59.743 58.200 -0.377 0.000 1.013 196 S CB -1.202 61.851 63.200 -0.244 0.000 0.820 196 S HN 0.807 nan 8.310 nan 0.000 0.476 197 Y N 1.411 121.608 120.300 -0.171 0.000 2.596 197 Y HA 0.746 5.297 4.550 0.001 0.000 0.316 197 Y C 0.498 176.300 175.900 -0.163 0.000 1.156 197 Y CA -0.825 57.187 58.100 -0.147 0.000 1.300 197 Y CB -0.901 37.483 38.460 -0.126 0.000 1.130 197 Y HN 0.265 nan 8.280 nan 0.000 0.518 198 S N -0.466 115.106 115.700 -0.214 0.000 2.595 198 S HA 0.718 5.188 4.470 0.001 0.000 0.281 198 S C -0.239 174.156 174.600 -0.342 0.000 1.117 198 S CA -0.582 57.477 58.200 -0.236 0.000 0.873 198 S CB 1.507 64.656 63.200 -0.085 0.000 1.108 198 S HN 0.143 nan 8.310 nan 0.000 0.477 199 S N 1.739 117.048 115.700 -0.652 0.000 2.941 199 S HA 0.402 4.873 4.470 0.001 0.000 0.248 199 S C -1.152 173.070 174.600 -0.630 0.000 0.962 199 S CA -0.432 57.440 58.200 -0.546 0.000 1.092 199 S CB -0.258 62.650 63.200 -0.487 0.000 1.113 199 S HN 0.566 nan 8.310 nan 0.000 0.512 200 F N 2.595 122.464 119.950 -0.135 0.000 2.556 200 F HA 0.561 5.088 4.527 0.001 0.000 0.327 200 F C -2.405 173.179 175.800 -0.361 0.000 1.059 200 F CA -2.805 54.994 58.000 -0.335 0.000 0.953 200 F CB 1.336 39.978 39.000 -0.597 0.000 1.227 200 F HN -0.100 nan 8.300 nan 0.000 0.478 201 P HA 0.164 nan 4.420 nan 0.000 0.282 201 P C -1.241 175.737 177.300 -0.536 0.000 1.262 201 P CA 0.047 62.756 63.100 -0.651 0.000 0.773 201 P CB 0.388 31.140 31.700 -1.581 0.000 0.879 202 F N 2.644 122.481 119.950 -0.188 0.000 2.388 202 F HA 0.330 4.857 4.527 0.001 0.000 0.358 202 F C 0.614 176.498 175.800 0.140 0.000 1.122 202 F CA -0.473 57.532 58.000 0.009 0.000 1.056 202 F CB 0.669 39.705 39.000 0.060 0.000 1.155 202 F HN 0.312 nan 8.300 nan 0.000 0.461 203 W N 5.540 127.035 121.300 0.325 0.000 2.170 203 W HA 0.396 5.056 4.660 0.000 0.000 0.342 203 W C 0.327 177.048 176.519 0.337 0.000 1.294 203 W CA -0.739 56.826 57.345 0.367 0.000 1.246 203 W CB 0.651 30.287 29.460 0.293 0.000 1.156 203 W HN 0.429 nan 8.180 nan 0.000 0.572 204 M N 1.193 121.243 119.600 0.750 0.000 2.691 204 M HA 0.672 5.152 4.480 0.001 0.000 0.293 204 M C 0.541 177.253 176.300 0.687 0.000 1.259 204 M CA -0.909 54.728 55.300 0.562 0.000 0.827 204 M CB 1.515 34.395 32.600 0.466 0.000 1.753 204 M HN 0.436 nan 8.290 nan 0.000 0.465 205 G N 1.485 110.678 108.800 0.656 0.000 3.325 205 G HA2 0.407 4.367 3.960 0.001 0.000 0.242 205 G HA3 0.407 4.367 3.960 0.001 0.000 0.242 205 G C -0.941 174.438 174.900 0.797 0.000 1.120 205 G CA 0.057 45.607 45.100 0.751 0.000 1.778 205 G HN 0.467 nan 8.290 nan 0.000 0.610 206 L N 0.946 122.470 121.223 0.500 0.000 2.370 206 L HA 0.828 5.169 4.340 0.001 0.000 0.266 206 L C -0.150 176.708 176.870 -0.019 0.000 1.002 206 L CA -0.305 54.566 54.840 0.051 0.000 0.818 206 L CB 2.304 44.197 42.059 -0.277 0.000 1.325 206 L HN 0.290 nan 8.230 nan 0.000 0.418 207 S N 2.674 118.389 115.700 0.026 0.000 2.688 207 S HA 0.820 5.291 4.470 0.001 0.000 0.266 207 S C -1.335 173.291 174.600 0.043 0.000 1.061 207 S CA -0.963 57.237 58.200 -0.001 0.000 0.844 207 S CB 1.481 64.326 63.200 -0.591 0.000 1.103 207 S HN 0.995 nan 8.310 nan 0.000 0.471 208 R N -0.461 119.933 120.500 -0.177 0.000 2.728 208 R HA 0.626 4.967 4.340 0.001 0.000 0.274 208 R C -0.797 175.062 176.300 -0.734 0.000 1.032 208 R CA -1.109 54.692 56.100 -0.497 0.000 0.866 208 R CB 0.782 30.686 30.300 -0.660 0.000 1.263 208 R HN 0.649 nan 8.270 nan 0.000 0.475 209 R N -0.065 119.591 120.500 -1.407 0.000 2.335 209 R HA 0.173 4.513 4.340 0.001 0.000 0.210 209 R C -0.215 175.645 176.300 -0.734 0.000 0.892 209 R CA 0.155 55.723 56.100 -0.888 0.000 1.048 209 R CB 0.361 30.284 30.300 -0.628 0.000 1.067 209 R HN 0.628 nan 8.270 nan 0.000 0.524 210 N N -0.146 117.979 118.700 -0.959 0.000 2.264 210 N HA 0.219 4.959 4.740 0.001 0.000 0.288 210 N C -2.614 172.744 175.510 -0.254 0.000 1.094 210 N CA -2.028 50.827 53.050 -0.325 0.000 0.817 210 N CB 2.244 40.761 38.487 0.051 0.000 1.604 210 N HN -0.365 nan 8.380 nan 0.000 0.473 211 P HA 0.026 nan 4.420 nan 0.000 0.234 211 P C -0.173 177.035 177.300 -0.152 0.000 1.162 211 P CA 0.940 63.915 63.100 -0.208 0.000 0.759 211 P CB 0.256 31.873 31.700 -0.138 0.000 0.813 212 S N -3.426 112.233 115.700 -0.068 0.000 2.523 212 S HA 0.125 4.595 4.470 0.001 0.000 0.217 212 S C 0.253 174.831 174.600 -0.036 0.000 0.996 212 S CA -0.271 57.900 58.200 -0.049 0.000 0.921 212 S CB -0.334 62.850 63.200 -0.027 0.000 0.829 212 S HN 0.094 nan 8.310 nan 0.000 0.495 213 Y N 3.319 123.464 120.300 -0.259 0.000 2.569 213 Y HA 0.241 4.792 4.550 0.001 0.000 0.332 213 Y C -2.524 173.182 175.900 -0.324 0.000 1.120 213 Y CA -2.150 55.791 58.100 -0.265 0.000 1.416 213 Y CB -0.136 38.136 38.460 -0.313 0.000 1.210 213 Y HN 0.071 nan 8.280 nan 0.000 0.528 214 P HA -0.032 nan 4.420 nan 0.000 0.276 214 P C -1.035 176.236 177.300 -0.049 0.000 1.243 214 P CA -0.406 62.642 63.100 -0.088 0.000 0.768 214 P CB 0.310 31.984 31.700 -0.042 0.000 0.856 215 W N 3.953 125.219 121.300 -0.055 0.000 2.513 215 W HA 0.020 4.680 4.660 -0.000 0.000 0.339 215 W C 0.085 176.481 176.519 -0.205 0.000 1.257 215 W CA 0.265 57.533 57.345 -0.129 0.000 1.280 215 W CB -0.448 28.906 29.460 -0.177 0.000 1.214 215 W HN 0.187 nan 8.180 nan 0.000 0.567 216 L N 3.488 124.743 121.223 0.053 0.000 2.342 216 L HA 0.511 4.852 4.340 0.001 0.000 0.271 216 L C 0.269 177.112 176.870 -0.045 0.000 1.008 216 L CA -1.210 53.621 54.840 -0.014 0.000 0.818 216 L CB 1.034 43.146 42.059 0.088 0.000 1.296 216 L HN 0.489 nan 8.230 nan 0.000 0.427 217 W N 0.593 122.016 121.300 0.204 0.000 1.711 217 W HA 0.171 4.830 4.660 -0.000 0.000 0.463 217 W C 1.546 178.193 176.519 0.212 0.000 2.053 217 W CA -0.292 57.184 57.345 0.218 0.000 2.290 217 W CB 0.284 29.858 29.460 0.190 0.000 1.607 217 W HN 0.513 nan 8.180 nan 0.000 0.789 218 E N 0.043 120.559 120.200 0.526 0.000 2.170 218 E HA -0.154 4.197 4.350 0.001 0.000 0.191 218 E C 1.447 178.207 176.600 0.266 0.000 0.981 218 E CA 1.240 57.859 56.400 0.366 0.000 0.830 218 E CB -0.215 29.681 29.700 0.327 0.000 0.775 218 E HN 0.490 nan 8.360 nan 0.000 0.470 219 D N -0.406 120.151 120.400 0.262 0.000 2.264 219 D HA -0.052 4.588 4.640 0.001 0.000 0.208 219 D C 1.326 177.732 176.300 0.177 0.000 0.966 219 D CA 1.029 55.140 54.000 0.184 0.000 0.864 219 D CB -0.052 40.842 40.800 0.156 0.000 0.933 219 D HN 0.226 nan 8.370 nan 0.000 0.499 220 G N -0.364 108.570 108.800 0.222 0.000 2.163 220 G HA2 -0.230 3.731 3.960 0.001 0.000 0.213 220 G HA3 -0.230 3.731 3.960 0.001 0.000 0.213 220 G C 0.284 175.285 174.900 0.169 0.000 0.991 220 G CA 0.165 45.367 45.100 0.169 0.000 0.653 220 G HN 0.821 nan 8.290 nan 0.000 0.518 221 S N 0.864 116.711 115.700 0.246 0.000 2.610 221 S HA 0.783 5.253 4.470 0.001 0.000 0.273 221 S C -1.878 172.883 174.600 0.269 0.000 1.274 221 S CA -1.054 57.293 58.200 0.245 0.000 1.023 221 S CB 2.609 65.973 63.200 0.273 0.000 0.962 221 S HN 0.325 nan 8.310 nan 0.000 0.523 222 P HA 0.210 nan 4.420 nan 0.000 0.277 222 P C -0.444 176.947 177.300 0.152 0.000 1.240 222 P CA -0.734 62.431 63.100 0.109 0.000 0.798 222 P CB 0.493 32.234 31.700 0.069 0.000 0.979 223 L N 3.276 124.502 121.223 0.004 0.000 2.500 223 L HA 0.167 4.508 4.340 0.001 0.000 0.272 223 L C 0.415 177.318 176.870 0.055 0.000 1.149 223 L CA 0.130 54.978 54.840 0.013 0.000 0.897 223 L CB -0.653 41.294 42.059 -0.185 0.000 1.178 223 L HN 0.390 nan 8.230 nan 0.000 0.473 224 M N 8.626 128.312 119.600 0.143 0.000 2.260 224 M HA 0.220 4.700 4.480 0.001 0.000 0.348 224 M C -2.146 174.103 176.300 -0.086 0.000 1.342 224 M CA -1.154 54.177 55.300 0.050 0.000 1.040 224 M CB 0.511 33.164 32.600 0.089 0.000 1.810 224 M HN 0.566 nan 8.290 nan 0.000 0.453 225 P HA 0.146 nan 4.420 nan 0.000 0.277 225 P C -1.026 176.102 177.300 -0.287 0.000 1.240 225 P CA 0.280 63.190 63.100 -0.317 0.000 0.798 225 P CB 0.523 31.969 31.700 -0.422 0.000 0.979 226 H N -0.715 118.308 119.070 -0.079 0.000 3.007 226 H HA -0.089 4.467 4.556 0.001 0.000 0.267 226 H C 0.329 175.620 175.328 -0.062 0.000 1.266 226 H CA 0.382 56.399 56.048 -0.053 0.000 1.116 226 H CB -2.074 27.674 29.762 -0.024 0.000 1.282 226 H HN 0.386 nan 8.280 nan 0.000 0.372 227 L N -1.134 120.038 121.223 -0.086 0.000 2.783 227 L HA 0.270 4.610 4.340 0.001 0.000 0.174 227 L C 0.715 177.580 176.870 -0.009 0.000 1.235 227 L CA 0.459 55.250 54.840 -0.083 0.000 0.862 227 L CB 0.259 42.166 42.059 -0.253 0.000 1.249 227 L HN 0.080 nan 8.230 nan 0.000 0.518 228 F N -1.363 118.600 119.950 0.021 0.000 2.613 228 F HA 0.594 5.122 4.527 0.002 0.000 0.314 228 F C -0.441 175.309 175.800 -0.083 0.000 1.075 228 F CA -1.501 56.481 58.000 -0.031 0.000 0.945 228 F CB 1.106 40.085 39.000 -0.035 0.000 1.310 228 F HN -0.169 nan 8.300 nan 0.000 0.467 229 R N 1.950 122.565 120.500 0.192 0.000 2.255 229 R HA 0.652 4.992 4.340 0.001 0.000 0.326 229 R C -1.668 174.631 176.300 -0.001 0.000 0.986 229 R CA -0.636 55.496 56.100 0.054 0.000 0.847 229 R CB 1.467 31.762 30.300 -0.009 0.000 1.111 229 R HN 0.757 nan 8.270 nan 0.000 0.452 230 V N 6.489 126.371 119.914 -0.052 0.000 2.415 230 V HA 0.185 4.306 4.120 0.001 0.000 0.267 230 V C 0.691 176.674 176.094 -0.185 0.000 1.042 230 V CA 0.065 62.216 62.300 -0.249 0.000 1.000 230 V CB 0.474 31.962 31.823 -0.558 0.000 1.015 230 V HN 0.804 nan 8.190 nan 0.000 0.478 231 R N 2.783 123.102 120.500 -0.302 0.000 2.603 231 R HA 0.835 5.175 4.340 0.001 0.000 0.231 231 R C 0.996 177.251 176.300 -0.074 0.000 1.263 231 R CA 0.129 56.100 56.100 -0.214 0.000 1.102 231 R CB 0.658 30.705 30.300 -0.422 0.000 1.527 231 R HN 0.921 nan 8.270 nan 0.000 0.554 232 G N -0.101 108.740 108.800 0.070 0.000 2.496 232 G HA2 -0.238 3.723 3.960 0.001 0.000 0.243 232 G HA3 -0.238 3.723 3.960 0.001 0.000 0.243 232 G C -0.422 174.564 174.900 0.144 0.000 1.176 232 G CA -0.171 45.016 45.100 0.147 0.000 0.940 232 G HN 0.746 nan 8.290 nan 0.000 0.573 233 A N 0.605 123.535 122.820 0.183 0.000 3.117 233 A HA 0.559 4.879 4.320 0.001 0.000 0.255 233 A C 1.539 179.276 177.584 0.255 0.000 1.583 233 A CA 1.092 53.267 52.037 0.230 0.000 1.234 233 A CB -0.942 18.264 19.000 0.345 0.000 1.076 233 A HN 2.221 nan 8.150 nan 0.000 0.653 234 V N -1.075 118.975 119.914 0.228 0.000 3.387 234 V HA 0.147 4.267 4.120 0.001 0.000 0.353 234 V C 0.802 176.973 176.094 0.128 0.000 1.193 234 V CA 1.109 63.580 62.300 0.285 0.000 1.379 234 V CB -1.780 30.227 31.823 0.308 0.000 1.157 234 V HN 0.780 nan 8.190 nan 0.000 0.431 235 S N -2.296 113.449 115.700 0.075 0.000 2.597 235 S HA 0.212 4.682 4.470 0.001 0.000 0.275 235 S C 0.475 175.028 174.600 -0.078 0.000 1.040 235 S CA -0.424 57.770 58.200 -0.009 0.000 1.187 235 S CB -0.078 63.126 63.200 0.006 0.000 0.988 235 S HN 0.500 nan 8.310 nan 0.000 0.490 236 Q N 2.521 122.267 119.800 -0.091 0.000 2.373 236 Q HA 0.583 4.923 4.340 0.001 0.000 0.255 236 Q C -0.757 174.912 176.000 -0.551 0.000 0.980 236 Q CA 0.743 56.353 55.803 -0.321 0.000 0.882 236 Q CB 0.573 29.091 28.738 -0.368 0.000 1.249 236 Q HN 0.334 nan 8.270 nan 0.000 0.438 237 T N 2.834 117.024 114.554 -0.607 0.000 2.809 237 T HA 0.474 4.825 4.350 0.001 0.000 0.296 237 T C -0.933 173.434 174.700 -0.554 0.000 1.015 237 T CA -0.475 61.337 62.100 -0.481 0.000 0.954 237 T CB 0.018 68.732 68.868 -0.256 0.000 0.950 237 T HN 0.272 nan 8.240 nan 0.000 0.450 238 Y N 2.391 122.665 120.300 -0.044 0.000 2.419 238 Y HA 0.358 4.908 4.550 0.000 0.000 0.328 238 Y C -1.552 174.329 175.900 -0.032 0.000 1.162 238 Y CA -2.785 55.302 58.100 -0.021 0.000 1.174 238 Y CB 0.373 38.835 38.460 0.003 0.000 1.228 238 Y HN 0.426 nan 8.280 nan 0.000 0.473 239 P HA -0.100 nan 4.420 nan 0.000 0.229 239 P C 0.176 177.512 177.300 0.061 0.000 1.150 239 P CA 1.451 64.591 63.100 0.065 0.000 0.765 239 P CB 0.274 32.013 31.700 0.065 0.000 0.783 240 S N -1.538 114.216 115.700 0.089 0.000 2.855 240 S HA 0.492 4.962 4.470 0.001 0.000 0.249 240 S C 0.639 175.246 174.600 0.011 0.000 1.033 240 S CA 0.047 58.277 58.200 0.050 0.000 1.038 240 S CB 0.354 63.587 63.200 0.056 0.000 0.960 240 S HN 0.395 nan 8.310 nan 0.000 0.548 241 G N 1.379 110.190 108.800 0.017 0.000 2.814 241 G HA2 -0.160 3.800 3.960 0.001 0.000 0.677 241 G HA3 -0.160 3.800 3.960 0.001 0.000 0.677 241 G C -0.591 174.325 174.900 0.026 0.000 1.429 241 G CA -0.656 44.407 45.100 -0.061 0.000 0.868 241 G HN 0.287 nan 8.290 nan 0.000 0.553 242 T N 0.453 114.998 114.554 -0.015 0.000 2.792 242 T HA 0.579 4.929 4.350 0.001 0.000 0.280 242 T C 0.038 174.753 174.700 0.025 0.000 0.990 242 T CA -0.095 62.076 62.100 0.118 0.000 0.960 242 T CB 1.234 70.266 68.868 0.274 0.000 0.939 242 T HN 0.876 nan 8.240 nan 0.000 0.439 243 c N 2.625 121.214 118.600 -0.018 0.000 2.454 243 c HA 0.920 5.490 4.570 0.001 0.000 0.336 243 c C 0.694 174.942 174.090 0.264 0.000 1.189 243 c CA -0.860 55.372 56.329 -0.162 0.000 1.877 243 c CB 0.781 42.751 42.510 -0.901 0.000 2.348 243 c HN 1.028 nan 8.230 nan 0.000 0.508 244 A N 1.696 124.608 122.820 0.153 0.000 2.317 244 A HA 0.872 5.193 4.320 0.001 0.000 0.327 244 A C -0.978 176.817 177.584 0.352 0.000 1.178 244 A CA -0.298 51.752 52.037 0.022 0.000 0.817 244 A CB 0.531 19.276 19.000 -0.424 0.000 1.189 244 A HN 1.025 nan 8.150 nan 0.000 0.489 245 Y N 0.186 120.599 120.300 0.188 0.000 2.634 245 Y HA 0.775 5.325 4.550 0.001 0.000 0.340 245 Y C -0.889 175.042 175.900 0.053 0.000 1.058 245 Y CA -1.995 56.197 58.100 0.153 0.000 1.081 245 Y CB 1.122 39.506 38.460 -0.126 0.000 1.295 245 Y HN 0.642 nan 8.280 nan 0.000 0.487 246 I N 2.262 123.063 120.570 0.385 0.000 2.404 246 I HA 0.496 4.666 4.170 0.001 0.000 0.293 246 I C -1.260 175.085 176.117 0.380 0.000 0.992 246 I CA -0.598 60.842 61.300 0.233 0.000 1.149 246 I CB 1.487 39.509 38.000 0.037 0.000 1.315 246 I HN 0.906 nan 8.210 nan 0.000 0.446 247 Q N 7.173 127.198 119.800 0.375 0.000 2.284 247 Q HA 0.455 4.795 4.340 0.001 0.000 0.269 247 Q C -0.649 175.468 176.000 0.195 0.000 1.026 247 Q CA -0.651 55.310 55.803 0.264 0.000 0.831 247 Q CB 1.487 30.355 28.738 0.217 0.000 1.322 247 Q HN 0.743 nan 8.270 nan 0.000 0.419 248 R N 2.470 122.999 120.500 0.049 0.000 3.758 248 R HA -0.255 4.086 4.340 0.001 0.000 0.299 248 R C 0.563 176.875 176.300 0.019 0.000 1.182 248 R CA 0.954 57.058 56.100 0.007 0.000 0.809 248 R CB -2.084 28.234 30.300 0.030 0.000 1.249 248 R HN 1.265 nan 8.270 nan 0.000 0.497 249 G N -1.706 107.092 108.800 -0.002 0.000 2.148 249 G HA2 -0.267 3.693 3.960 0.001 0.000 0.254 249 G HA3 -0.267 3.693 3.960 0.001 0.000 0.254 249 G C 0.053 174.944 174.900 -0.016 0.000 0.981 249 G CA 0.440 45.522 45.100 -0.029 0.000 0.670 249 G HN 0.936 nan 8.290 nan 0.000 0.528 250 A N -0.743 122.099 122.820 0.036 0.000 2.401 250 A HA 0.852 5.172 4.320 0.001 0.000 0.310 250 A C -0.125 177.332 177.584 -0.212 0.000 1.075 250 A CA -0.234 51.733 52.037 -0.116 0.000 0.746 250 A CB 2.123 21.012 19.000 -0.185 0.000 1.277 250 A HN 1.156 nan 8.150 nan 0.000 0.425 251 V N 2.061 121.697 119.914 -0.462 0.000 2.465 251 V HA 0.418 4.539 4.120 0.001 0.000 0.279 251 V C -1.044 174.623 176.094 -0.712 0.000 1.045 251 V CA 0.003 61.989 62.300 -0.522 0.000 0.938 251 V CB 0.165 31.543 31.823 -0.743 0.000 0.986 251 V HN 0.708 nan 8.190 nan 0.000 0.467 252 Y N 2.024 121.946 120.300 -0.630 0.000 2.425 252 Y HA 0.722 5.273 4.550 0.001 0.000 0.344 252 Y C 0.341 175.825 175.900 -0.693 0.000 0.969 252 Y CA -0.849 56.863 58.100 -0.647 0.000 1.052 252 Y CB 1.851 39.884 38.460 -0.710 0.000 1.215 252 Y HN 0.709 nan 8.280 nan 0.000 0.451 253 A N 2.112 124.807 122.820 -0.208 0.000 2.331 253 A HA 0.732 5.053 4.320 0.001 0.000 0.283 253 A C -0.422 177.221 177.584 0.098 0.000 1.142 253 A CA -0.191 51.823 52.037 -0.038 0.000 0.812 253 A CB 0.959 20.073 19.000 0.190 0.000 1.074 253 A HN 0.739 nan 8.150 nan 0.000 0.497 254 E N 1.107 121.424 120.200 0.196 0.000 2.447 254 E HA 0.238 4.589 4.350 0.001 0.000 0.279 254 E C -1.040 175.565 176.600 0.009 0.000 1.053 254 E CA -0.709 55.790 56.400 0.165 0.000 0.840 254 E CB 0.932 30.807 29.700 0.291 0.000 1.409 254 E HN 0.552 nan 8.360 nan 0.000 0.461 255 N N 1.225 119.671 118.700 -0.424 0.000 2.452 255 N HA 0.004 4.744 4.740 0.001 0.000 0.266 255 N C 0.583 176.056 175.510 -0.061 0.000 1.209 255 N CA 0.162 52.772 53.050 -0.733 0.000 0.929 255 N CB 0.285 38.195 38.487 -0.962 0.000 1.063 255 N HN 0.592 nan 8.380 nan 0.000 0.472 256 c N 3.265 121.837 118.600 -0.047 0.000 2.411 256 c HA -0.159 4.412 4.570 0.001 0.000 0.279 256 c C 2.397 176.566 174.090 0.132 0.000 1.288 256 c CA 0.314 56.636 56.329 -0.012 0.000 1.764 256 c CB -1.402 41.014 42.510 -0.157 0.000 1.974 256 c HN 0.914 nan 8.230 nan 0.000 0.498 257 I N -0.513 120.105 120.570 0.082 0.000 3.164 257 I HA 0.040 4.211 4.170 0.001 0.000 0.278 257 I C 0.600 176.804 176.117 0.145 0.000 1.320 257 I CA 1.092 62.455 61.300 0.104 0.000 1.422 257 I CB -1.050 36.991 38.000 0.067 0.000 1.066 257 I HN 0.198 nan 8.210 nan 0.000 0.503 258 L N 1.888 123.238 121.223 0.212 0.000 2.350 258 L HA 0.619 4.960 4.340 0.001 0.000 0.275 258 L C 0.636 177.696 176.870 0.317 0.000 1.099 258 L CA -0.729 54.230 54.840 0.198 0.000 0.808 258 L CB 0.980 43.125 42.059 0.143 0.000 1.149 258 L HN 0.241 nan 8.230 nan 0.000 0.442 259 A N 3.024 125.929 122.820 0.141 0.000 2.328 259 A HA 0.789 5.109 4.320 0.001 0.000 0.284 259 A C -0.147 177.391 177.584 -0.077 0.000 1.160 259 A CA -0.026 52.073 52.037 0.104 0.000 0.818 259 A CB 0.696 19.664 19.000 -0.054 0.000 1.087 259 A HN 0.840 nan 8.150 nan 0.000 0.504 260 A N 1.697 124.462 122.820 -0.091 0.000 2.608 260 A HA 0.701 5.021 4.320 0.001 0.000 0.292 260 A C -0.524 176.939 177.584 -0.203 0.000 1.066 260 A CA -0.725 51.082 52.037 -0.384 0.000 0.676 260 A CB 0.187 18.603 19.000 -0.972 0.000 1.277 260 A HN 0.627 nan 8.150 nan 0.000 0.413 261 F N 1.406 121.089 119.950 -0.446 0.000 2.263 261 F HA 0.446 4.974 4.527 0.001 0.000 0.275 261 F C 1.641 177.448 175.800 0.011 0.000 1.215 261 F CA 1.405 59.240 58.000 -0.276 0.000 1.284 261 F CB 0.154 38.768 39.000 -0.644 0.000 1.509 261 F HN 0.918 nan 8.300 nan 0.000 0.491 262 S N -1.400 114.528 115.700 0.381 0.000 2.615 262 S HA 0.707 5.178 4.470 0.001 0.000 0.268 262 S C -1.373 173.397 174.600 0.284 0.000 1.146 262 S CA -1.082 57.345 58.200 0.378 0.000 0.818 262 S CB 1.527 64.899 63.200 0.287 0.000 1.111 262 S HN 0.401 nan 8.310 nan 0.000 0.465 263 I N 0.811 121.468 120.570 0.146 0.000 2.497 263 I HA 0.392 4.562 4.170 0.001 0.000 0.284 263 I C -0.891 175.201 176.117 -0.041 0.000 1.060 263 I CA -0.515 60.729 61.300 -0.094 0.000 1.071 263 I CB 1.557 39.402 38.000 -0.258 0.000 1.216 263 I HN 0.724 nan 8.210 nan 0.000 0.442 264 c N 4.779 123.308 118.600 -0.118 0.000 2.364 264 c HA 0.678 5.249 4.570 0.001 0.000 0.356 264 c C 0.124 174.206 174.090 -0.014 0.000 1.201 264 c CA -0.387 55.915 56.329 -0.044 0.000 2.227 264 c CB 1.036 43.521 42.510 -0.042 0.000 2.387 264 c HN 0.818 nan 8.230 nan 0.000 0.546 265 Q N 1.820 121.656 119.800 0.060 0.000 2.456 265 Q HA 0.827 5.168 4.340 0.001 0.000 0.284 265 Q C -1.653 174.375 176.000 0.047 0.000 1.061 265 Q CA -0.793 54.981 55.803 -0.049 0.000 0.799 265 Q CB 2.099 30.594 28.738 -0.405 0.000 1.445 265 Q HN 0.858 nan 8.270 nan 0.000 0.411 266 K N 0.457 120.849 120.400 -0.013 0.000 2.598 266 K HA 0.351 4.672 4.320 0.001 0.000 0.271 266 K C -1.406 175.150 176.600 -0.074 0.000 0.947 266 K CA -1.051 55.212 56.287 -0.040 0.000 0.854 266 K CB 1.562 34.034 32.500 -0.047 0.000 1.401 266 K HN 0.528 nan 8.250 nan 0.000 0.415 267 K N 1.202 121.566 120.400 -0.060 0.000 2.543 267 K HA 0.027 4.347 4.320 0.001 0.000 0.279 267 K C 0.001 176.571 176.600 -0.050 0.000 1.001 267 K CA 0.625 56.888 56.287 -0.039 0.000 1.088 267 K CB 0.391 32.871 32.500 -0.033 0.000 0.863 267 K HN 0.648 nan 8.250 nan 0.000 0.488 268 A N 3.553 126.376 122.820 0.004 0.000 2.327 268 A HA 0.119 4.439 4.320 0.001 0.000 0.283 268 A C -0.092 177.449 177.584 -0.072 0.000 1.127 268 A CA -0.551 51.472 52.037 -0.024 0.000 0.810 268 A CB 0.245 19.327 19.000 0.137 0.000 1.066 268 A HN 0.903 nan 8.150 nan 0.000 0.492 269 N N 2.311 120.918 118.700 -0.155 0.000 2.406 269 N HA 0.459 5.199 4.740 0.001 0.000 0.251 269 N C -0.499 174.911 175.510 -0.167 0.000 1.069 269 N CA -0.357 52.608 53.050 -0.141 0.000 0.947 269 N CB 0.182 38.577 38.487 -0.153 0.000 1.111 269 N HN 0.604 nan 8.380 nan 0.000 0.497 270 L N 0.000 121.167 121.223 -0.094 0.000 2.949 270 L HA 0.000 4.340 4.340 0.001 0.000 0.249 270 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 270 L CB 0.000 42.066 42.059 0.012 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502