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 1osg_1_A DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.096 176.094 0.004 0.000 1.182 142 V CA 0.000 62.301 62.300 0.002 0.000 1.235 142 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 143 T N 1.664 116.223 114.554 0.008 0.000 2.885 143 T HA 0.466 4.816 4.350 0.000 0.000 0.322 143 T C -1.632 173.081 174.700 0.022 0.000 1.387 143 T CA -0.383 61.726 62.100 0.015 0.000 1.041 143 T CB 2.377 71.257 68.868 0.021 0.000 1.287 143 T HN 0.813 nan 8.240 nan 0.000 0.491 144 Q N 2.577 122.397 119.800 0.033 0.000 2.466 144 Q HA 0.299 4.639 4.340 0.000 0.000 0.242 144 Q C -0.999 175.052 176.000 0.084 0.000 1.046 144 Q CA -0.778 55.052 55.803 0.046 0.000 0.841 144 Q CB 0.783 29.546 28.738 0.043 0.000 1.193 144 Q HN 0.545 nan 8.270 nan 0.000 0.508 145 D N 1.624 122.074 120.400 0.084 0.000 2.449 145 D HA 0.121 4.762 4.640 0.000 0.000 0.236 145 D C -0.279 176.113 176.300 0.153 0.000 1.149 145 D CA 0.377 54.444 54.000 0.113 0.000 0.878 145 D CB 0.542 41.404 40.800 0.105 0.000 1.198 145 D HN 0.529 nan 8.370 nan 0.000 0.446 146 C N 0.443 119.829 119.300 0.144 0.000 3.303 146 C HA 0.769 5.229 4.460 0.000 0.000 0.340 146 C C -1.181 173.728 174.990 -0.135 0.000 1.274 146 C CA -1.207 57.873 59.018 0.103 0.000 1.234 146 C CB 0.043 27.936 27.740 0.254 0.000 1.532 146 C HN 0.660 nan 8.230 nan 0.000 0.483 147 L N 1.483 122.513 121.223 -0.322 0.000 2.470 147 L HA 0.687 5.027 4.340 0.000 0.000 0.268 147 L C -0.864 175.617 176.870 -0.649 0.000 0.964 147 L CA 0.045 54.552 54.840 -0.555 0.000 0.839 147 L CB 1.749 43.595 42.059 -0.355 0.000 1.276 147 L HN 0.996 nan 8.230 nan 0.000 0.403 148 Q N 4.428 123.715 119.800 -0.854 0.000 2.353 148 Q HA 0.667 5.007 4.340 0.000 0.000 0.268 148 Q C -1.954 173.848 176.000 -0.330 0.000 1.045 148 Q CA -0.737 54.768 55.803 -0.498 0.000 0.811 148 Q CB 2.156 30.762 28.738 -0.221 0.000 1.305 148 Q HN 0.730 nan 8.270 nan 0.000 0.447 149 L N 5.117 126.154 121.223 -0.309 0.000 2.329 149 L HA 0.622 4.962 4.340 0.000 0.000 0.279 149 L C -0.259 176.649 176.870 0.063 0.000 1.014 149 L CA -0.912 53.814 54.840 -0.188 0.000 0.814 149 L CB 1.672 43.409 42.059 -0.537 0.000 1.257 149 L HN 0.638 nan 8.230 nan 0.000 0.424 150 I N -0.221 120.525 120.570 0.294 0.000 2.693 150 I HA 0.826 4.996 4.170 0.000 0.000 0.303 150 I C 0.220 176.695 176.117 0.596 0.000 1.025 150 I CA -0.915 60.661 61.300 0.459 0.000 1.086 150 I CB 1.904 40.084 38.000 0.300 0.000 1.268 150 I HN 0.608 nan 8.210 nan 0.000 0.440 151 A N 2.540 125.671 122.820 0.518 0.000 2.448 151 A HA 0.130 4.450 4.320 0.000 0.000 0.239 151 A C -0.280 177.376 177.584 0.121 0.000 1.080 151 A CA 0.073 52.227 52.037 0.195 0.000 0.779 151 A CB 0.092 19.100 19.000 0.015 0.000 1.026 151 A HN 0.826 nan 8.150 nan 0.000 0.499 152 D N 0.682 121.092 120.400 0.017 0.000 2.460 152 D HA 0.303 4.944 4.640 0.000 0.000 0.232 152 D C 1.244 177.539 176.300 -0.009 0.000 1.079 152 D CA 0.299 54.315 54.000 0.026 0.000 0.864 152 D CB 0.783 41.598 40.800 0.025 0.000 1.048 152 D HN 0.409 nan 8.370 nan 0.000 0.523 153 S N 2.814 118.519 115.700 0.008 0.000 2.419 153 S HA -0.179 4.291 4.470 0.000 0.000 0.235 153 S C 1.306 175.902 174.600 -0.008 0.000 1.019 153 S CA 0.761 58.959 58.200 -0.004 0.000 0.982 153 S CB -0.104 63.102 63.200 0.010 0.000 0.789 153 S HN 0.584 nan 8.310 nan 0.000 0.490 154 E N 1.259 121.459 120.200 -0.001 0.000 2.516 154 E HA 0.045 4.395 4.350 0.000 0.000 0.199 154 E C -0.234 176.360 176.600 -0.010 0.000 1.069 154 E CA 0.492 56.892 56.400 -0.002 0.000 0.876 154 E CB 0.025 29.729 29.700 0.006 0.000 0.843 154 E HN 0.483 nan 8.360 nan 0.000 0.530 155 T N 1.967 116.509 114.554 -0.021 0.000 2.876 155 T HA 0.327 4.677 4.350 0.000 0.000 0.289 155 T C -2.587 172.087 174.700 -0.042 0.000 1.014 155 T CA -1.589 60.494 62.100 -0.028 0.000 0.986 155 T CB 2.131 70.980 68.868 -0.031 0.000 1.021 155 T HN -0.087 nan 8.240 nan 0.000 0.458 156 P HA 0.230 nan 4.420 nan 0.000 0.284 156 P C 0.071 177.342 177.300 -0.050 0.000 1.253 156 P CA -0.452 62.626 63.100 -0.038 0.000 0.800 156 P CB 0.104 31.790 31.700 -0.023 0.000 0.961 157 T N 1.148 115.667 114.554 -0.058 0.000 2.923 157 T HA 0.115 4.465 4.350 0.000 0.000 0.304 157 T C 0.656 175.346 174.700 -0.017 0.000 1.044 157 T CA -0.199 61.864 62.100 -0.061 0.000 1.141 157 T CB -0.449 68.382 68.868 -0.061 0.000 1.023 157 T HN 0.212 nan 8.240 nan 0.000 0.533 158 I N 3.263 123.842 120.570 0.015 0.000 2.395 158 I HA 0.189 4.359 4.170 0.000 0.000 0.289 158 I C 0.548 176.750 176.117 0.141 0.000 1.023 158 I CA -0.733 60.608 61.300 0.068 0.000 1.350 158 I CB 0.870 38.913 38.000 0.071 0.000 1.409 158 I HN 0.585 nan 8.210 nan 0.000 0.507 159 Q N 7.010 126.877 119.800 0.112 0.000 2.333 159 Q HA 0.393 4.733 4.340 0.000 0.000 0.265 159 Q C -0.846 175.251 176.000 0.161 0.000 0.989 159 Q CA -0.550 55.333 55.803 0.133 0.000 0.842 159 Q CB 1.873 30.654 28.738 0.071 0.000 1.262 159 Q HN 0.530 nan 8.270 nan 0.000 0.451 160 K N 1.187 121.746 120.400 0.266 0.000 3.022 160 K HA 0.325 4.646 4.320 0.000 0.000 0.178 160 K C -0.230 176.519 176.600 0.249 0.000 1.089 160 K CA -0.327 56.095 56.287 0.224 0.000 0.916 160 K CB 0.896 33.529 32.500 0.222 0.000 1.159 160 K HN 0.953 nan 8.250 nan 0.000 0.592 161 G N 0.967 109.863 108.800 0.161 0.000 2.666 161 G HA2 -0.276 3.684 3.960 0.000 0.000 0.185 161 G HA3 -0.276 3.684 3.960 0.000 0.000 0.185 161 G C 0.370 175.341 174.900 0.118 0.000 0.483 161 G CA 0.437 45.606 45.100 0.115 0.000 0.902 161 G HN 0.410 nan 8.290 nan 0.000 0.380 162 S N 0.087 115.792 115.700 0.008 0.000 1.831 162 S HA -0.251 4.219 4.470 0.000 0.000 0.238 162 S C 0.782 175.189 174.600 -0.321 0.000 0.971 162 S CA 2.068 60.175 58.200 -0.156 0.000 1.450 162 S CB -1.244 61.838 63.200 -0.197 0.000 1.824 162 S HN 1.365 nan 8.310 nan 0.000 0.543 163 Y N 1.262 121.549 120.300 -0.022 0.000 2.457 163 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 163 Y C 0.708 176.517 175.900 -0.151 0.000 1.119 163 Y CA -0.449 57.572 58.100 -0.132 0.000 1.143 163 Y CB 1.499 39.847 38.460 -0.186 0.000 1.230 163 Y HN 0.010 nan 8.280 nan 0.000 0.469 164 T N 2.962 117.435 114.554 -0.135 0.000 2.856 164 T HA 0.592 4.942 4.350 0.000 0.000 0.283 164 T C -1.251 173.226 174.700 -0.371 0.000 1.008 164 T CA -0.631 61.391 62.100 -0.131 0.000 0.997 164 T CB 0.533 69.352 68.868 -0.081 0.000 0.992 164 T HN 0.253 nan 8.240 nan 0.000 0.454 165 F N 0.852 120.778 119.950 -0.040 0.000 2.563 165 F HA 0.602 5.129 4.527 0.000 0.000 0.316 165 F C -0.179 175.482 175.800 -0.231 0.000 1.076 165 F CA -1.048 56.891 58.000 -0.103 0.000 0.921 165 F CB 1.698 40.654 39.000 -0.072 0.000 1.209 165 F HN 0.186 nan 8.300 nan 0.000 0.462 166 V N 4.303 124.079 119.914 -0.230 0.000 2.439 166 V HA 0.381 4.501 4.120 0.000 0.000 0.282 166 V C -2.149 173.455 176.094 -0.817 0.000 1.039 166 V CA -1.871 60.060 62.300 -0.616 0.000 0.913 166 V CB 1.410 32.630 31.823 -1.004 0.000 0.983 166 V HN 0.447 nan 8.190 nan 0.000 0.460 167 P HA 0.189 nan 4.420 nan 0.000 0.282 167 P C -1.154 175.912 177.300 -0.391 0.000 1.262 167 P CA -0.293 62.588 63.100 -0.366 0.000 0.773 167 P CB 0.524 32.119 31.700 -0.175 0.000 0.879 168 W N 2.984 124.313 121.300 0.049 0.000 2.578 168 W HA 0.503 5.163 4.660 0.000 0.000 0.346 168 W C -0.462 176.083 176.519 0.044 0.000 1.075 168 W CA -0.976 56.406 57.345 0.061 0.000 1.233 168 W CB 1.365 30.874 29.460 0.082 0.000 1.358 168 W HN 0.125 nan 8.180 nan 0.000 0.574 169 L N 2.536 123.975 121.223 0.360 0.000 2.354 169 L HA 0.487 4.827 4.340 0.000 0.000 0.269 169 L C -0.670 176.302 176.870 0.170 0.000 1.005 169 L CA -1.350 53.614 54.840 0.206 0.000 0.819 169 L CB 1.535 43.691 42.059 0.162 0.000 1.311 169 L HN 0.287 nan 8.230 nan 0.000 0.423 170 L N 1.578 122.860 121.223 0.098 0.000 2.410 170 L HA 0.213 4.553 4.340 0.000 0.000 0.273 170 L C 1.240 178.153 176.870 0.072 0.000 1.144 170 L CA 0.885 55.750 54.840 0.041 0.000 0.863 170 L CB 1.063 43.132 42.059 0.017 0.000 1.140 170 L HN 0.836 nan 8.230 nan 0.000 0.463 171 S N 5.381 121.117 115.700 0.059 0.000 2.421 171 S HA 0.226 4.696 4.470 0.000 0.000 0.224 171 S C 0.101 174.871 174.600 0.284 0.000 1.035 171 S CA 0.530 58.825 58.200 0.159 0.000 0.953 171 S CB -0.128 63.192 63.200 0.200 0.000 0.810 171 S HN 0.708 nan 8.310 nan 0.000 0.497 172 F N -0.652 119.305 119.950 0.011 0.000 2.765 172 F HA 0.663 5.190 4.527 -0.000 0.000 0.313 172 F C -1.412 174.388 175.800 -0.000 0.000 1.136 172 F CA -1.265 56.739 58.000 0.008 0.000 0.952 172 F CB 0.853 39.860 39.000 0.011 0.000 1.268 172 F HN 0.018 nan 8.300 nan 0.000 0.441 173 K N 2.746 123.194 120.400 0.081 0.000 2.443 173 K HA 0.678 4.998 4.320 0.000 0.000 0.252 173 K C -1.717 174.969 176.600 0.143 0.000 0.933 173 K CA -0.832 55.446 56.287 -0.014 0.000 0.792 173 K CB 2.138 34.617 32.500 -0.035 0.000 1.185 173 K HN 0.966 nan 8.250 nan 0.000 0.425 174 R N 2.875 123.456 120.500 0.134 0.000 2.532 174 R HA 0.469 4.809 4.340 0.000 0.000 0.297 174 R C -0.574 175.782 176.300 0.093 0.000 0.984 174 R CA 0.333 56.529 56.100 0.159 0.000 0.884 174 R CB 1.614 32.068 30.300 0.257 0.000 1.182 174 R HN 0.967 nan 8.270 nan 0.000 0.442 175 G N 1.367 110.210 108.800 0.070 0.000 2.741 175 G HA2 -0.318 3.642 3.960 0.000 0.000 0.222 175 G HA3 -0.318 3.642 3.960 0.000 0.000 0.222 175 G C 0.345 175.269 174.900 0.040 0.000 1.364 175 G CA 0.034 45.166 45.100 0.054 0.000 0.866 175 G HN 0.694 nan 8.290 nan 0.000 0.555 176 S N -1.409 114.314 115.700 0.039 0.000 2.497 176 S HA 0.481 4.951 4.470 0.000 0.000 0.221 176 S C 2.455 177.075 174.600 0.033 0.000 1.037 176 S CA 1.228 59.445 58.200 0.029 0.000 0.920 176 S CB 0.314 63.530 63.200 0.026 0.000 0.800 176 S HN 2.126 nan 8.310 nan 0.000 0.505 177 A N 1.186 124.044 122.820 0.062 0.000 2.121 177 A HA 0.407 4.727 4.320 0.000 0.000 0.218 177 A C 0.718 178.341 177.584 0.065 0.000 1.154 177 A CA 0.570 52.668 52.037 0.102 0.000 0.679 177 A CB -0.415 18.699 19.000 0.191 0.000 0.795 177 A HN 0.550 nan 8.150 nan 0.000 0.458 178 L N -0.497 120.734 121.223 0.014 0.000 2.410 178 L HA 0.519 4.859 4.340 0.000 0.000 0.270 178 L C -0.649 176.168 176.870 -0.089 0.000 0.983 178 L CA -0.434 54.362 54.840 -0.072 0.000 0.822 178 L CB 2.238 44.233 42.059 -0.108 0.000 1.285 178 L HN 0.165 nan 8.230 nan 0.000 0.409 179 E N 1.484 121.619 120.200 -0.109 0.000 2.369 179 E HA 0.298 4.648 4.350 0.000 0.000 0.270 179 E C -1.427 175.106 176.600 -0.111 0.000 0.909 179 E CA -0.840 55.505 56.400 -0.091 0.000 0.775 179 E CB 3.123 32.785 29.700 -0.063 0.000 1.270 179 E HN 0.489 nan 8.360 nan 0.000 0.445 180 E N 2.746 122.893 120.200 -0.088 0.000 2.146 180 E HA 0.175 4.525 4.350 0.000 0.000 0.282 180 E C -1.163 175.412 176.600 -0.042 0.000 0.989 180 E CA -0.357 55.998 56.400 -0.075 0.000 0.799 180 E CB 0.992 30.657 29.700 -0.058 0.000 1.088 180 E HN 0.262 nan 8.360 nan 0.000 0.397 181 K N 4.657 125.036 120.400 -0.036 0.000 2.502 181 K HA 0.111 4.431 4.320 0.000 0.000 0.254 181 K C -0.807 175.788 176.600 -0.008 0.000 0.947 181 K CA -0.348 55.924 56.287 -0.025 0.000 0.834 181 K CB 0.845 33.322 32.500 -0.039 0.000 1.112 181 K HN 0.674 nan 8.250 nan 0.000 0.427 182 E N 2.828 123.027 120.200 -0.001 0.000 2.238 182 E HA -0.313 4.037 4.350 0.000 0.000 0.219 182 E C -0.619 175.997 176.600 0.026 0.000 1.275 182 E CA 0.683 57.082 56.400 -0.002 0.000 0.714 182 E CB -1.038 28.643 29.700 -0.030 0.000 1.154 182 E HN 0.879 nan 8.360 nan 0.000 0.363 183 N N -0.854 117.901 118.700 0.092 0.000 2.829 183 N HA -0.176 4.564 4.740 0.000 0.000 0.250 183 N C -1.201 174.470 175.510 0.269 0.000 1.090 183 N CA 1.983 55.175 53.050 0.237 0.000 0.781 183 N CB -0.218 38.383 38.487 0.191 0.000 1.124 183 N HN 0.440 nan 8.380 nan 0.000 0.559 184 K N -0.287 120.184 120.400 0.118 0.000 2.482 184 K HA 0.576 4.896 4.320 0.000 0.000 0.257 184 K C -0.514 176.068 176.600 -0.030 0.000 0.969 184 K CA -0.786 55.552 56.287 0.086 0.000 0.842 184 K CB 1.798 34.320 32.500 0.037 0.000 1.359 184 K HN -0.017 nan 8.250 nan 0.000 0.441 185 I N 2.853 123.366 120.570 -0.095 0.000 2.297 185 I HA 0.134 4.304 4.170 0.000 0.000 0.291 185 I C -0.654 175.353 176.117 -0.183 0.000 1.033 185 I CA -0.833 60.336 61.300 -0.219 0.000 1.253 185 I CB 0.681 38.434 38.000 -0.412 0.000 1.396 185 I HN 0.256 nan 8.210 nan 0.000 0.476 186 L N 8.820 129.951 121.223 -0.153 0.000 2.305 186 L HA 0.379 4.719 4.340 0.000 0.000 0.281 186 L C -0.267 176.503 176.870 -0.165 0.000 1.085 186 L CA -0.042 54.717 54.840 -0.135 0.000 0.813 186 L CB 1.349 43.352 42.059 -0.094 0.000 1.157 186 L HN 0.272 nan 8.230 nan 0.000 0.436 187 V N 6.665 126.472 119.914 -0.179 0.000 2.406 187 V HA 0.369 4.489 4.120 0.000 0.000 0.272 187 V C 0.762 176.801 176.094 -0.091 0.000 1.043 187 V CA -0.539 61.644 62.300 -0.195 0.000 0.915 187 V CB 0.875 32.540 31.823 -0.264 0.000 0.988 187 V HN 0.781 nan 8.190 nan 0.000 0.466 188 K N 2.487 122.865 120.400 -0.037 0.000 2.370 188 K HA 0.326 4.646 4.320 0.000 0.000 0.194 188 K C 0.293 176.912 176.600 0.032 0.000 1.070 188 K CA 0.271 56.554 56.287 -0.007 0.000 0.998 188 K CB 0.967 33.465 32.500 -0.003 0.000 0.911 188 K HN 0.678 nan 8.250 nan 0.000 0.533 189 E N 0.572 120.828 120.200 0.094 0.000 2.248 189 E HA 0.246 4.596 4.350 0.000 0.000 0.267 189 E C -1.131 175.586 176.600 0.194 0.000 0.877 189 E CA -0.351 56.120 56.400 0.119 0.000 0.759 189 E CB 2.071 31.837 29.700 0.111 0.000 1.182 189 E HN -0.203 nan 8.360 nan 0.000 0.418 190 T N 1.384 116.004 114.554 0.111 0.000 2.919 190 T HA 0.581 4.931 4.350 0.000 0.000 0.302 190 T C 0.162 174.896 174.700 0.058 0.000 1.031 190 T CA 0.349 62.511 62.100 0.104 0.000 1.127 190 T CB 0.908 69.798 68.868 0.037 0.000 0.952 190 T HN 0.704 nan 8.240 nan 0.000 0.540 191 G N 1.469 110.283 108.800 0.023 0.000 2.344 191 G HA2 0.326 4.286 3.960 0.000 0.000 0.282 191 G HA3 0.326 4.286 3.960 0.000 0.000 0.282 191 G C -2.194 172.510 174.900 -0.326 0.000 1.281 191 G CA -0.908 44.086 45.100 -0.175 0.000 0.877 191 G HN 0.513 nan 8.290 nan 0.000 0.494 192 Y N -0.497 119.659 120.300 -0.239 0.000 2.342 192 Y HA 0.751 5.301 4.550 -0.000 0.000 0.334 192 Y C -0.322 175.398 175.900 -0.299 0.000 1.067 192 Y CA -0.217 57.825 58.100 -0.097 0.000 1.128 192 Y CB 1.759 40.206 38.460 -0.020 0.000 1.200 192 Y HN 0.358 nan 8.280 nan 0.000 0.464 193 F N 3.142 123.233 119.950 0.236 0.000 2.562 193 F HA 0.272 4.799 4.527 0.000 0.000 0.319 193 F C -0.759 175.195 175.800 0.257 0.000 1.154 193 F CA -1.061 57.056 58.000 0.196 0.000 0.931 193 F CB 1.103 40.161 39.000 0.097 0.000 1.198 193 F HN 0.325 nan 8.300 nan 0.000 0.444 194 F N 5.636 125.761 119.950 0.292 0.000 2.502 194 F HA 0.572 5.099 4.527 0.000 0.000 0.371 194 F C -0.589 175.380 175.800 0.282 0.000 1.083 194 F CA -0.399 57.746 58.000 0.243 0.000 1.174 194 F CB 0.089 39.200 39.000 0.185 0.000 1.096 194 F HN 0.254 nan 8.300 nan 0.000 0.545 195 I N 7.810 128.132 120.570 -0.413 0.000 2.509 195 I HA 0.374 4.545 4.170 0.000 0.000 0.293 195 I C -1.257 174.570 176.117 -0.483 0.000 1.020 195 I CA -1.004 60.124 61.300 -0.286 0.000 1.088 195 I CB 1.769 39.784 38.000 0.026 0.000 1.267 195 I HN 0.569 nan 8.210 nan 0.000 0.430 196 Y N 2.881 122.977 120.300 -0.340 0.000 2.544 196 Y HA 0.934 5.484 4.550 0.000 0.000 0.342 196 Y C -0.565 175.325 175.900 -0.016 0.000 1.062 196 Y CA -1.371 56.539 58.100 -0.317 0.000 1.023 196 Y CB 1.707 40.076 38.460 -0.152 0.000 1.308 196 Y HN 0.604 nan 8.280 nan 0.000 0.457 197 G N 1.795 110.560 108.800 -0.058 0.000 2.746 197 G HA2 0.503 4.464 3.960 0.000 0.000 0.297 197 G HA3 0.503 4.464 3.960 0.000 0.000 0.297 197 G C -2.473 172.319 174.900 -0.180 0.000 1.426 197 G CA -0.937 44.150 45.100 -0.022 0.000 0.989 197 G HN 0.842 nan 8.290 nan 0.000 0.520 198 Q N 0.295 119.791 119.800 -0.506 0.000 2.387 198 Q HA 0.790 5.130 4.340 0.000 0.000 0.273 198 Q C -1.621 174.086 176.000 -0.487 0.000 1.089 198 Q CA -0.814 54.736 55.803 -0.422 0.000 0.824 198 Q CB 2.943 31.366 28.738 -0.525 0.000 1.367 198 Q HN 0.449 nan 8.270 nan 0.000 0.443 199 V N 3.072 122.748 119.914 -0.398 0.000 2.777 199 V HA 0.287 4.407 4.120 0.000 0.000 0.306 199 V C -1.238 174.545 176.094 -0.518 0.000 1.112 199 V CA -0.834 61.143 62.300 -0.538 0.000 0.917 199 V CB 1.844 33.145 31.823 -0.870 0.000 1.018 199 V HN 0.753 nan 8.190 nan 0.000 0.426 200 L N 5.619 126.593 121.223 -0.416 0.000 2.305 200 L HA 0.567 4.908 4.340 0.000 0.000 0.281 200 L C -1.153 175.437 176.870 -0.466 0.000 1.085 200 L CA 0.280 54.950 54.840 -0.284 0.000 0.813 200 L CB 0.454 42.443 42.059 -0.118 0.000 1.157 200 L HN 0.550 nan 8.230 nan 0.000 0.436 201 Y N 2.547 122.836 120.300 -0.020 0.000 2.331 201 Y HA 0.397 4.947 4.550 0.000 0.000 0.338 201 Y C 1.185 177.073 175.900 -0.019 0.000 0.992 201 Y CA -0.245 57.839 58.100 -0.028 0.000 1.121 201 Y CB 1.702 40.145 38.460 -0.028 0.000 1.184 201 Y HN 0.697 nan 8.280 nan 0.000 0.469 202 T N -2.439 112.172 114.554 0.096 0.000 3.132 202 T HA 0.119 4.469 4.350 0.000 0.000 0.274 202 T C -0.079 174.657 174.700 0.059 0.000 1.011 202 T CA -0.417 61.718 62.100 0.059 0.000 0.899 202 T CB -0.015 68.865 68.868 0.020 0.000 1.089 202 T HN 0.459 nan 8.240 nan 0.000 0.543 203 D N 1.568 122.020 120.400 0.088 0.000 2.345 203 D HA 0.242 4.882 4.640 0.000 0.000 0.247 203 D C 0.625 176.942 176.300 0.029 0.000 1.108 203 D CA -0.158 53.874 54.000 0.052 0.000 0.894 203 D CB 1.576 42.407 40.800 0.052 0.000 1.203 203 D HN 0.076 nan 8.370 nan 0.000 0.430 204 K N 0.423 120.836 120.400 0.022 0.000 2.459 204 K HA 0.049 4.369 4.320 0.000 0.000 0.193 204 K C 0.269 176.886 176.600 0.028 0.000 1.030 204 K CA 0.147 56.448 56.287 0.023 0.000 1.026 204 K CB 0.247 32.761 32.500 0.024 0.000 0.809 204 K HN 0.326 nan 8.250 nan 0.000 0.504 205 T N 1.438 116.002 114.554 0.016 0.000 2.908 205 T HA -0.097 4.253 4.350 0.000 0.000 0.301 205 T C 0.890 175.588 174.700 -0.005 0.000 1.019 205 T CA 0.170 62.291 62.100 0.035 0.000 1.152 205 T CB 0.265 69.126 68.868 -0.011 0.000 0.966 205 T HN 0.327 nan 8.240 nan 0.000 0.540 206 Y N 2.124 122.401 120.300 -0.038 0.000 2.271 206 Y HA 0.051 4.601 4.550 0.000 0.000 0.284 206 Y C 0.587 176.457 175.900 -0.049 0.000 1.189 206 Y CA 0.482 58.560 58.100 -0.036 0.000 1.229 206 Y CB -0.351 38.089 38.460 -0.033 0.000 0.973 206 Y HN 0.665 nan 8.280 nan 0.000 0.537 207 A N 0.937 123.122 122.820 -1.058 0.000 2.517 207 A HA 0.719 5.039 4.320 0.000 0.000 0.297 207 A C -0.927 176.293 177.584 -0.607 0.000 1.050 207 A CA -0.955 50.580 52.037 -0.838 0.000 0.694 207 A CB 1.228 19.576 19.000 -1.086 0.000 1.277 207 A HN 0.164 nan 8.150 nan 0.000 0.400 208 M N 0.755 120.062 119.600 -0.488 0.000 2.658 208 M HA 0.839 5.319 4.480 0.000 0.000 0.295 208 M C 0.239 176.148 176.300 -0.653 0.000 1.248 208 M CA -0.125 54.824 55.300 -0.586 0.000 0.843 208 M CB 1.928 34.086 32.600 -0.737 0.000 1.749 208 M HN 1.573 nan 8.290 nan 0.000 0.464 209 G N 0.363 108.753 108.800 -0.682 0.000 2.342 209 G HA2 0.579 4.539 3.960 0.000 0.000 0.297 209 G HA3 0.579 4.539 3.960 0.000 0.000 0.297 209 G C -2.109 172.792 174.900 0.002 0.000 1.313 209 G CA -0.726 44.168 45.100 -0.343 0.000 0.830 209 G HN 1.065 nan 8.290 nan 0.000 0.506 210 H N -2.243 116.805 119.070 -0.035 0.000 3.008 210 H HA 0.784 5.340 4.556 0.000 0.000 0.354 210 H C -1.135 174.180 175.328 -0.022 0.000 1.252 210 H CA -1.271 54.775 56.048 -0.003 0.000 1.117 210 H CB 1.717 31.510 29.762 0.051 0.000 1.857 210 H HN 0.540 nan 8.280 nan 0.000 0.547 211 L N 1.687 122.907 121.223 -0.004 0.000 2.341 211 L HA 0.510 4.850 4.340 0.000 0.000 0.278 211 L C -0.697 176.160 176.870 -0.022 0.000 1.005 211 L CA -0.914 53.899 54.840 -0.045 0.000 0.818 211 L CB 1.967 44.014 42.059 -0.019 0.000 1.259 211 L HN 0.510 nan 8.230 nan 0.000 0.418 212 I N 2.788 123.357 120.570 -0.002 0.000 2.315 212 I HA 0.300 4.470 4.170 0.000 0.000 0.291 212 I C -0.157 175.959 176.117 -0.001 0.000 1.006 212 I CA 0.053 61.375 61.300 0.036 0.000 1.265 212 I CB 1.183 39.332 38.000 0.248 0.000 1.387 212 I HN 0.656 nan 8.210 nan 0.000 0.475 213 Q N 5.858 125.660 119.800 0.003 0.000 2.387 213 Q HA 0.537 4.877 4.340 0.000 0.000 0.273 213 Q C -0.767 175.222 176.000 -0.018 0.000 1.089 213 Q CA -1.030 54.755 55.803 -0.030 0.000 0.824 213 Q CB 3.217 31.940 28.738 -0.026 0.000 1.367 213 Q HN 0.475 nan 8.270 nan 0.000 0.443 214 R N 1.696 122.164 120.500 -0.053 0.000 2.343 214 R HA 0.262 4.602 4.340 0.000 0.000 0.320 214 R C -0.916 175.356 176.300 -0.046 0.000 0.956 214 R CA -0.399 55.669 56.100 -0.053 0.000 0.836 214 R CB 0.923 31.180 30.300 -0.073 0.000 1.151 214 R HN 0.360 nan 8.270 nan 0.000 0.450 215 K N 4.730 125.103 120.400 -0.045 0.000 2.300 215 K HA 0.153 4.474 4.320 0.000 0.000 0.264 215 K C -0.727 175.842 176.600 -0.051 0.000 1.083 215 K CA -0.392 55.868 56.287 -0.045 0.000 0.958 215 K CB 0.626 33.098 32.500 -0.046 0.000 1.318 215 K HN 0.470 nan 8.250 nan 0.000 0.448 216 K N 2.293 122.670 120.400 -0.038 0.000 2.451 216 K HA -0.030 4.290 4.320 0.000 0.000 0.280 216 K C 1.031 177.608 176.600 -0.040 0.000 1.020 216 K CA -0.297 55.971 56.287 -0.031 0.000 1.008 216 K CB 1.369 33.872 32.500 0.004 0.000 0.917 216 K HN 0.262 nan 8.250 nan 0.000 0.478 217 V N 3.839 123.707 119.914 -0.077 0.000 2.548 217 V HA -0.141 3.979 4.120 0.000 0.000 0.249 217 V C 0.161 176.284 176.094 0.049 0.000 1.055 217 V CA 1.395 63.642 62.300 -0.088 0.000 1.065 217 V CB -0.294 31.395 31.823 -0.223 0.000 0.681 217 V HN 0.663 nan 8.190 nan 0.000 0.462 218 H N -1.277 117.741 119.070 -0.087 0.000 2.505 218 H HA 0.619 5.175 4.556 0.000 0.000 0.338 218 H C -1.057 174.127 175.328 -0.241 0.000 1.057 218 H CA -0.909 55.026 56.048 -0.188 0.000 1.202 218 H CB 1.913 31.606 29.762 -0.116 0.000 1.466 218 H HN 0.134 nan 8.280 nan 0.000 0.499 219 V N 4.369 124.094 119.914 -0.316 0.000 2.656 219 V HA 0.390 4.510 4.120 0.000 0.000 0.307 219 V C -0.811 174.978 176.094 -0.507 0.000 1.051 219 V CA -0.841 61.307 62.300 -0.252 0.000 0.893 219 V CB 1.547 33.305 31.823 -0.108 0.000 0.999 219 V HN 0.542 nan 8.190 nan 0.000 0.426 220 F N 1.286 121.237 119.950 0.001 0.000 2.577 220 F HA 0.846 5.373 4.527 0.000 0.000 0.318 220 F C 1.044 176.840 175.800 -0.006 0.000 1.065 220 F CA 0.325 58.320 58.000 -0.009 0.000 0.929 220 F CB 1.997 40.993 39.000 -0.008 0.000 1.237 220 F HN 0.914 nan 8.300 nan 0.000 0.468 221 G N 2.029 110.940 108.800 0.185 0.000 2.583 221 G HA2 -0.320 3.640 3.960 0.000 0.000 0.292 221 G HA3 -0.320 3.640 3.960 0.000 0.000 0.292 221 G C 0.073 175.012 174.900 0.066 0.000 1.203 221 G CA 0.494 45.658 45.100 0.107 0.000 0.987 221 G HN 0.958 nan 8.290 nan 0.000 0.554 222 D N 1.374 121.806 120.400 0.054 0.000 2.525 222 D HA 0.253 4.893 4.640 0.000 0.000 0.229 222 D C 0.548 176.870 176.300 0.037 0.000 1.202 222 D CA 0.226 54.247 54.000 0.035 0.000 0.828 222 D CB -0.251 40.564 40.800 0.026 0.000 1.008 222 D HN 0.718 nan 8.370 nan 0.000 0.493 223 E N 0.373 120.605 120.200 0.054 0.000 2.418 223 E HA 0.170 4.520 4.350 0.000 0.000 0.261 223 E C 0.081 176.698 176.600 0.028 0.000 1.070 223 E CA -0.124 56.306 56.400 0.051 0.000 0.931 223 E CB 1.184 30.937 29.700 0.089 0.000 0.954 223 E HN 0.262 nan 8.360 nan 0.000 0.439 224 L N 1.694 122.929 121.223 0.019 0.000 2.375 224 L HA 0.057 4.398 4.340 0.000 0.000 0.271 224 L C 1.481 178.353 176.870 0.003 0.000 1.107 224 L CA -0.158 54.686 54.840 0.007 0.000 0.806 224 L CB 1.275 43.336 42.059 0.002 0.000 1.146 224 L HN 0.638 nan 8.230 nan 0.000 0.447 225 S N 1.956 117.652 115.700 -0.008 0.000 2.436 225 S HA 0.015 4.485 4.470 0.000 0.000 0.228 225 S C 0.367 174.954 174.600 -0.021 0.000 1.014 225 S CA 0.057 58.248 58.200 -0.015 0.000 0.950 225 S CB -0.034 63.151 63.200 -0.024 0.000 0.784 225 S HN 0.375 nan 8.310 nan 0.000 0.504 226 L N 3.175 124.383 121.223 -0.024 0.000 2.264 226 L HA 0.507 4.847 4.340 0.000 0.000 0.287 226 L C -1.035 175.815 176.870 -0.034 0.000 1.039 226 L CA -0.529 54.291 54.840 -0.033 0.000 0.829 226 L CB 1.328 43.363 42.059 -0.041 0.000 1.211 226 L HN 0.043 nan 8.230 nan 0.000 0.427 227 V N 3.168 123.055 119.914 -0.044 0.000 2.439 227 V HA 0.374 4.494 4.120 0.000 0.000 0.282 227 V C 0.497 176.540 176.094 -0.086 0.000 1.039 227 V CA -0.640 61.624 62.300 -0.059 0.000 0.913 227 V CB 1.327 33.110 31.823 -0.067 0.000 0.983 227 V HN 0.714 nan 8.190 nan 0.000 0.460 228 T N 6.557 121.059 114.554 -0.086 0.000 2.738 228 T HA 0.328 4.678 4.350 0.000 0.000 0.294 228 T C 1.250 175.827 174.700 -0.205 0.000 0.914 228 T CA -0.059 61.974 62.100 -0.113 0.000 1.052 228 T CB 0.329 69.155 68.868 -0.070 0.000 0.897 228 T HN 0.445 nan 8.240 nan 0.000 0.522 229 L N 2.603 123.616 121.223 -0.351 0.000 2.007 229 L HA 0.190 4.530 4.340 0.000 0.000 0.205 229 L C 0.030 176.363 176.870 -0.895 0.000 1.073 229 L CA 1.215 55.590 54.840 -0.775 0.000 0.744 229 L CB -0.059 41.296 42.059 -1.174 0.000 0.898 229 L HN 0.497 nan 8.230 nan 0.000 0.435 230 F N -1.483 118.442 119.950 -0.042 0.000 2.576 230 F HA 0.650 5.177 4.527 0.000 0.000 0.313 230 F C -0.043 175.690 175.800 -0.111 0.000 1.078 230 F CA -0.930 57.030 58.000 -0.067 0.000 0.921 230 F CB 1.509 40.462 39.000 -0.079 0.000 1.232 230 F HN -0.190 nan 8.300 nan 0.000 0.459 231 R N 0.859 121.388 120.500 0.050 0.000 2.668 231 R HA 0.810 5.150 4.340 0.000 0.000 0.272 231 R C -2.266 173.964 176.300 -0.117 0.000 1.019 231 R CA -0.365 55.687 56.100 -0.080 0.000 0.894 231 R CB 1.991 32.256 30.300 -0.058 0.000 1.228 231 R HN 0.935 nan 8.270 nan 0.000 0.460 232 c N 5.300 123.766 118.600 -0.224 0.000 2.547 232 c HA 0.765 5.335 4.570 0.000 0.000 0.313 232 c C -1.081 172.908 174.090 -0.168 0.000 1.191 232 c CA -0.443 55.754 56.329 -0.221 0.000 1.474 232 c CB 0.733 42.945 42.510 -0.497 0.000 2.081 232 c HN 0.791 nan 8.230 nan 0.000 0.476 233 I N 4.503 125.007 120.570 -0.109 0.000 2.802 233 I HA 0.496 4.666 4.170 0.000 0.000 0.298 233 I C -1.223 174.833 176.117 -0.102 0.000 1.176 233 I CA -0.526 60.691 61.300 -0.138 0.000 1.025 233 I CB 2.123 40.044 38.000 -0.132 0.000 1.243 233 I HN 0.389 nan 8.210 nan 0.000 0.424 234 Q N 3.215 122.924 119.800 -0.152 0.000 2.268 234 Q HA 0.403 4.743 4.340 0.000 0.000 0.266 234 Q C -1.258 174.655 176.000 -0.146 0.000 1.006 234 Q CA -0.652 55.092 55.803 -0.099 0.000 0.824 234 Q CB 2.555 31.266 28.738 -0.044 0.000 1.306 234 Q HN 0.630 nan 8.270 nan 0.000 0.424 235 N N 1.918 120.559 118.700 -0.098 0.000 2.416 235 N HA 0.221 4.961 4.740 0.000 0.000 0.246 235 N C -0.229 175.240 175.510 -0.068 0.000 1.260 235 N CA 0.397 53.390 53.050 -0.095 0.000 0.897 235 N CB 0.539 39.009 38.487 -0.029 0.000 1.110 235 N HN 0.279 nan 8.380 nan 0.000 0.439 236 M N 1.671 121.234 119.600 -0.061 0.000 2.535 236 M HA 0.458 4.938 4.480 0.000 0.000 0.314 236 M C -2.388 173.918 176.300 0.010 0.000 1.153 236 M CA -2.094 53.194 55.300 -0.022 0.000 0.924 236 M CB 1.188 33.768 32.600 -0.034 0.000 1.710 236 M HN 0.394 nan 8.290 nan 0.000 0.451 237 P HA 0.380 nan 4.420 nan 0.000 0.281 237 P C -0.022 177.293 177.300 0.025 0.000 1.264 237 P CA -0.214 62.901 63.100 0.024 0.000 0.824 237 P CB 1.418 33.132 31.700 0.022 0.000 1.092 238 E N -0.784 119.431 120.200 0.025 0.000 2.152 238 E HA -0.055 4.295 4.350 0.000 0.000 0.192 238 E C 0.661 177.273 176.600 0.020 0.000 0.983 238 E CA 0.995 57.409 56.400 0.023 0.000 0.818 238 E CB -0.067 29.645 29.700 0.021 0.000 0.758 238 E HN 0.531 nan 8.360 nan 0.000 0.467 239 T N -1.128 113.437 114.554 0.019 0.000 2.771 239 T HA 0.320 4.670 4.350 0.000 0.000 0.281 239 T C 0.028 174.739 174.700 0.019 0.000 0.982 239 T CA -0.631 61.480 62.100 0.017 0.000 0.978 239 T CB 0.411 69.288 68.868 0.015 0.000 0.930 239 T HN 0.171 nan 8.240 nan 0.000 0.447 240 L N 3.412 124.646 121.223 0.018 0.000 3.713 240 L HA -0.091 4.249 4.340 0.000 0.000 0.499 240 L C -2.098 174.787 176.870 0.024 0.000 1.281 240 L CA -0.581 54.271 54.840 0.019 0.000 0.796 240 L CB -1.382 40.687 42.059 0.018 0.000 1.535 240 L HN 0.616 nan 8.230 nan 0.000 0.851 241 P HA 0.141 nan 4.420 nan 0.000 0.262 241 P C -0.579 176.746 177.300 0.042 0.000 1.199 241 P CA 0.429 63.550 63.100 0.036 0.000 0.763 241 P CB 0.442 32.165 31.700 0.038 0.000 0.790 242 N N 2.520 121.249 118.700 0.048 0.000 2.699 242 N HA 0.257 4.997 4.740 0.000 0.000 0.271 242 N C -1.398 174.151 175.510 0.066 0.000 1.216 242 N CA -0.575 52.507 53.050 0.053 0.000 0.844 242 N CB 0.720 39.230 38.487 0.038 0.000 1.462 242 N HN 0.174 nan 8.380 nan 0.000 0.555 243 N N 0.860 119.621 118.700 0.101 0.000 2.480 243 N HA 0.273 5.013 4.740 0.000 0.000 0.289 243 N C -0.966 174.647 175.510 0.171 0.000 1.073 243 N CA -0.427 52.695 53.050 0.119 0.000 0.885 243 N CB 1.709 40.264 38.487 0.114 0.000 1.421 243 N HN 0.525 nan 8.380 nan 0.000 0.503 244 S N 0.456 116.234 115.700 0.129 0.000 2.601 244 S HA 0.542 5.012 4.470 0.000 0.000 0.271 244 S C 0.079 174.800 174.600 0.202 0.000 1.305 244 S CA -0.544 57.736 58.200 0.133 0.000 1.022 244 S CB 1.410 64.664 63.200 0.091 0.000 0.940 244 S HN 0.565 nan 8.310 nan 0.000 0.525 245 c N 3.389 122.144 118.600 0.258 0.000 2.505 245 c HA 0.607 5.177 4.570 0.000 0.000 0.342 245 c C -1.283 173.019 174.090 0.353 0.000 1.121 245 c CA -0.720 55.790 56.329 0.303 0.000 1.306 245 c CB -0.270 42.451 42.510 0.351 0.000 1.897 245 c HN 0.955 nan 8.230 nan 0.000 0.446 246 Y N 4.485 124.877 120.300 0.153 0.000 2.360 246 Y HA 0.697 5.247 4.550 0.000 0.000 0.337 246 Y C 0.052 176.013 175.900 0.102 0.000 1.039 246 Y CA 0.317 58.498 58.100 0.135 0.000 1.109 246 Y CB 1.468 40.003 38.460 0.125 0.000 1.201 246 Y HN 0.718 nan 8.280 nan 0.000 0.458 247 S N 3.889 119.357 115.700 -0.386 0.000 2.564 247 S HA 0.945 5.415 4.470 0.000 0.000 0.274 247 S C -1.645 172.579 174.600 -0.627 0.000 1.124 247 S CA -0.007 57.989 58.200 -0.341 0.000 0.869 247 S CB 1.260 64.353 63.200 -0.179 0.000 1.105 247 S HN 1.249 nan 8.310 nan 0.000 0.472 248 A N 1.300 123.793 122.820 -0.545 0.000 2.605 248 A HA 0.917 5.238 4.320 0.000 0.000 0.294 248 A C -0.189 176.813 177.584 -0.970 0.000 1.062 248 A CA -0.103 51.461 52.037 -0.789 0.000 0.682 248 A CB 0.845 19.543 19.000 -0.503 0.000 1.278 248 A HN 1.734 nan 8.150 nan 0.000 0.410 249 G N -0.561 107.379 108.800 -1.434 0.000 2.489 249 G HA2 0.584 4.544 3.960 0.000 0.000 0.305 249 G HA3 0.584 4.544 3.960 0.000 0.000 0.305 249 G C -1.625 173.166 174.900 -0.182 0.000 1.311 249 G CA -0.480 44.146 45.100 -0.789 0.000 0.813 249 G HN 0.915 nan 8.290 nan 0.000 0.480 250 I N 0.531 121.288 120.570 0.312 0.000 2.493 250 I HA 0.713 4.884 4.170 0.000 0.000 0.298 250 I C 0.326 176.732 176.117 0.481 0.000 0.998 250 I CA -0.825 60.722 61.300 0.413 0.000 1.137 250 I CB 1.914 40.130 38.000 0.358 0.000 1.310 250 I HN 0.792 nan 8.210 nan 0.000 0.445 251 A N 4.766 127.840 122.820 0.423 0.000 2.572 251 A HA 0.604 4.924 4.320 0.000 0.000 0.295 251 A C -1.058 176.649 177.584 0.206 0.000 1.072 251 A CA -0.796 51.406 52.037 0.274 0.000 0.691 251 A CB 1.751 20.840 19.000 0.147 0.000 1.291 251 A HN 0.696 nan 8.150 nan 0.000 0.404 252 K N 1.450 121.854 120.400 0.006 0.000 2.276 252 K HA 0.612 4.932 4.320 0.000 0.000 0.285 252 K C -1.208 175.359 176.600 -0.055 0.000 1.062 252 K CA -0.015 56.112 56.287 -0.265 0.000 0.918 252 K CB 0.124 32.345 32.500 -0.464 0.000 1.055 252 K HN 0.571 nan 8.250 nan 0.000 0.477 253 L N 3.142 124.404 121.223 0.065 0.000 2.342 253 L HA 0.488 4.829 4.340 0.000 0.000 0.271 253 L C -0.263 176.633 176.870 0.042 0.000 1.008 253 L CA -0.975 53.882 54.840 0.029 0.000 0.818 253 L CB 2.003 44.005 42.059 -0.094 0.000 1.296 253 L HN 0.636 nan 8.230 nan 0.000 0.427 254 E N 1.088 121.277 120.200 -0.018 0.000 2.191 254 E HA 0.169 4.519 4.350 0.000 0.000 0.274 254 E C -0.793 175.773 176.600 -0.055 0.000 0.948 254 E CA -0.711 55.675 56.400 -0.023 0.000 0.802 254 E CB 2.000 31.680 29.700 -0.034 0.000 1.137 254 E HN 0.555 nan 8.360 nan 0.000 0.397 255 E N 1.719 121.898 120.200 -0.037 0.000 2.652 255 E HA -0.068 4.282 4.350 0.000 0.000 0.255 255 E C 0.601 177.132 176.600 -0.114 0.000 0.952 255 E CA 1.059 57.426 56.400 -0.055 0.000 0.947 255 E CB 0.049 29.734 29.700 -0.026 0.000 0.912 255 E HN 0.727 nan 8.360 nan 0.000 0.489 256 G N 3.734 112.467 108.800 -0.111 0.000 2.232 256 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 256 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 256 G C -0.089 174.735 174.900 -0.128 0.000 0.996 256 G CA 0.074 45.098 45.100 -0.127 0.000 0.626 256 G HN 0.668 nan 8.290 nan 0.000 0.509 257 D N 1.016 121.337 120.400 -0.131 0.000 2.371 257 D HA 0.560 5.200 4.640 0.000 0.000 0.242 257 D C 0.526 176.752 176.300 -0.123 0.000 1.218 257 D CA 0.428 54.356 54.000 -0.120 0.000 0.945 257 D CB 0.643 41.372 40.800 -0.119 0.000 1.137 257 D HN 0.503 nan 8.370 nan 0.000 0.464 258 E N -0.056 120.082 120.200 -0.102 0.000 2.291 258 E HA 0.332 4.682 4.350 0.000 0.000 0.276 258 E C -0.806 175.763 176.600 -0.052 0.000 0.896 258 E CA -0.490 55.858 56.400 -0.087 0.000 0.774 258 E CB 1.739 31.402 29.700 -0.062 0.000 1.227 258 E HN 0.185 nan 8.360 nan 0.000 0.413 259 L N 2.947 124.147 121.223 -0.037 0.000 2.357 259 L HA 0.457 4.797 4.340 0.000 0.000 0.273 259 L C -0.113 176.893 176.870 0.225 0.000 1.080 259 L CA -0.424 54.470 54.840 0.090 0.000 0.803 259 L CB 0.903 43.015 42.059 0.088 0.000 1.174 259 L HN 0.544 nan 8.230 nan 0.000 0.443 260 Q N 2.492 122.426 119.800 0.223 0.000 2.295 260 Q HA 0.501 4.841 4.340 0.000 0.000 0.268 260 Q C -1.727 174.235 176.000 -0.062 0.000 1.010 260 Q CA -0.786 55.117 55.803 0.166 0.000 0.856 260 Q CB 2.247 31.082 28.738 0.163 0.000 1.349 260 Q HN 0.595 nan 8.270 nan 0.000 0.412 261 L N 2.581 123.628 121.223 -0.293 0.000 2.265 261 L HA 0.844 5.184 4.340 0.000 0.000 0.288 261 L C -1.095 175.749 176.870 -0.044 0.000 1.058 261 L CA -0.291 54.360 54.840 -0.315 0.000 0.809 261 L CB 1.004 42.725 42.059 -0.563 0.000 1.179 261 L HN 0.890 nan 8.230 nan 0.000 0.429 262 A N 6.478 129.230 122.820 -0.113 0.000 2.356 262 A HA 0.670 4.990 4.320 0.000 0.000 0.310 262 A C -0.830 176.645 177.584 -0.183 0.000 1.075 262 A CA -0.539 51.264 52.037 -0.390 0.000 0.746 262 A CB 0.933 19.707 19.000 -0.377 0.000 1.221 262 A HN 0.687 nan 8.150 nan 0.000 0.443 263 I N 3.819 124.243 120.570 -0.244 0.000 2.297 263 I HA 0.296 4.466 4.170 0.000 0.000 0.291 263 I C -1.979 174.115 176.117 -0.038 0.000 1.033 263 I CA -1.953 59.317 61.300 -0.051 0.000 1.253 263 I CB 2.038 40.026 38.000 -0.020 0.000 1.396 263 I HN 0.382 nan 8.210 nan 0.000 0.476 264 P HA 0.179 nan 4.420 nan 0.000 0.225 264 P C -0.644 176.500 177.300 -0.260 0.000 1.768 264 P CA -0.098 62.843 63.100 -0.265 0.000 0.943 264 P CB -0.030 31.559 31.700 -0.184 0.000 1.936 265 R N 0.317 120.705 120.500 -0.187 0.000 2.837 265 R HA 0.416 4.756 4.340 0.000 0.000 0.271 265 R C -0.089 176.144 176.300 -0.111 0.000 0.993 265 R CA -1.035 54.982 56.100 -0.139 0.000 0.931 265 R CB 1.083 31.330 30.300 -0.088 0.000 1.206 265 R HN 0.151 nan 8.270 nan 0.000 0.474 266 E N 1.803 121.953 120.200 -0.082 0.000 2.229 266 E HA 0.129 4.479 4.350 0.000 0.000 0.283 266 E C -0.389 176.196 176.600 -0.026 0.000 1.030 266 E CA -0.209 56.161 56.400 -0.049 0.000 0.836 266 E CB 0.477 30.151 29.700 -0.043 0.000 1.068 266 E HN 0.328 nan 8.360 nan 0.000 0.401 267 N N 1.946 120.638 118.700 -0.014 0.000 2.678 267 N HA -0.230 4.510 4.740 0.000 0.000 0.268 267 N C -0.943 174.561 175.510 -0.010 0.000 1.010 267 N CA 0.562 53.607 53.050 -0.009 0.000 0.784 267 N CB -0.468 38.016 38.487 -0.004 0.000 0.905 267 N HN 0.510 nan 8.380 nan 0.000 0.552 268 A N 1.339 124.152 122.820 -0.012 0.000 2.511 268 A HA 0.098 4.418 4.320 0.000 0.000 0.242 268 A C 0.688 178.278 177.584 0.010 0.000 1.069 268 A CA 0.215 52.257 52.037 0.009 0.000 0.763 268 A CB 0.462 19.479 19.000 0.027 0.000 1.001 268 A HN 0.289 nan 8.150 nan 0.000 0.498 269 Q N 1.291 121.110 119.800 0.031 0.000 2.331 269 Q HA 0.564 4.904 4.340 0.000 0.000 0.257 269 Q C -0.308 175.702 176.000 0.018 0.000 0.957 269 Q CA 0.124 55.936 55.803 0.015 0.000 0.923 269 Q CB 1.027 29.777 28.738 0.020 0.000 1.212 269 Q HN 0.746 nan 8.270 nan 0.000 0.443 270 I N -2.113 118.428 120.570 -0.050 0.000 3.102 270 I HA 0.607 4.777 4.170 0.000 0.000 0.310 270 I C -0.505 175.536 176.117 -0.126 0.000 1.246 270 I CA -1.066 60.151 61.300 -0.139 0.000 0.979 270 I CB 2.282 40.126 38.000 -0.260 0.000 1.267 270 I HN 0.258 nan 8.210 nan 0.000 0.451 271 S N 2.262 117.874 115.700 -0.146 0.000 2.562 271 S HA 0.571 5.041 4.470 0.000 0.000 0.275 271 S C 0.122 174.662 174.600 -0.100 0.000 1.281 271 S CA -0.681 57.463 58.200 -0.093 0.000 1.045 271 S CB 0.717 63.880 63.200 -0.061 0.000 0.962 271 S HN 0.628 nan 8.310 nan 0.000 0.503 272 L N 3.189 124.373 121.223 -0.065 0.000 3.017 272 L HA 0.348 4.688 4.340 0.000 0.000 0.255 272 L C -0.390 176.482 176.870 0.003 0.000 1.247 272 L CA -0.353 54.454 54.840 -0.056 0.000 1.038 272 L CB -0.019 41.998 42.059 -0.070 0.000 1.380 272 L HN 0.519 nan 8.230 nan 0.000 0.548 273 D N 1.015 121.428 120.400 0.022 0.000 2.348 273 D HA 0.086 4.726 4.640 0.000 0.000 0.253 273 D C 1.347 177.716 176.300 0.115 0.000 1.161 273 D CA 0.214 54.249 54.000 0.058 0.000 0.876 273 D CB 2.171 43.003 40.800 0.053 0.000 1.160 273 D HN 0.199 nan 8.370 nan 0.000 0.459 274 G N 2.686 111.564 108.800 0.131 0.000 2.507 274 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 274 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 274 G C 0.960 176.008 174.900 0.247 0.000 1.119 274 G CA 0.791 46.007 45.100 0.193 0.000 0.751 274 G HN 0.568 nan 8.290 nan 0.000 0.574 275 D N -0.458 120.056 120.400 0.190 0.000 2.339 275 D HA 0.103 4.743 4.640 0.000 0.000 0.217 275 D C 1.646 178.133 176.300 0.312 0.000 1.050 275 D CA 0.106 54.219 54.000 0.189 0.000 0.856 275 D CB 0.411 41.272 40.800 0.102 0.000 0.922 275 D HN 0.244 nan 8.370 nan 0.000 0.518 276 V N -0.616 119.491 119.914 0.323 0.000 3.371 276 V HA 0.147 4.267 4.120 0.000 0.000 0.246 276 V C 0.047 176.236 176.094 0.157 0.000 1.303 276 V CA 0.807 63.253 62.300 0.242 0.000 1.156 276 V CB 0.969 32.856 31.823 0.106 0.000 0.929 276 V HN 0.122 nan 8.190 nan 0.000 0.459 277 T N 3.102 117.774 114.554 0.197 0.000 2.815 277 T HA 0.665 5.015 4.350 0.000 0.000 0.289 277 T C -0.982 173.966 174.700 0.414 0.000 1.000 277 T CA -0.165 61.991 62.100 0.093 0.000 0.958 277 T CB 0.758 69.626 68.868 0.001 0.000 0.944 277 T HN 0.360 nan 8.240 nan 0.000 0.442 278 F N 1.486 121.644 119.950 0.348 0.000 2.779 278 F HA 0.893 5.420 4.527 0.000 0.000 0.316 278 F C -2.220 173.669 175.800 0.149 0.000 1.164 278 F CA -1.940 56.242 58.000 0.303 0.000 0.924 278 F CB 1.361 40.513 39.000 0.253 0.000 1.348 278 F HN 0.409 nan 8.300 nan 0.000 0.467 279 F N 0.656 120.528 119.950 -0.130 0.000 2.651 279 F HA 0.721 5.249 4.527 0.000 0.000 0.327 279 F C -0.898 174.518 175.800 -0.640 0.000 1.133 279 F CA -0.662 57.018 58.000 -0.533 0.000 1.076 279 F CB 1.559 39.967 39.000 -0.988 0.000 1.315 279 F HN 1.112 nan 8.300 nan 0.000 0.499 280 G N 2.383 110.410 108.800 -1.288 0.000 2.660 280 G HA2 0.904 4.864 3.960 0.000 0.000 0.290 280 G HA3 0.904 4.864 3.960 0.000 0.000 0.290 280 G C -2.331 171.854 174.900 -1.192 0.000 1.432 280 G CA -0.321 43.992 45.100 -1.311 0.000 0.807 280 G HN 1.252 nan 8.290 nan 0.000 0.485 281 A N -0.689 121.803 122.820 -0.547 0.000 2.498 281 A HA 0.873 5.193 4.320 0.000 0.000 0.298 281 A C -1.750 175.942 177.584 0.179 0.000 1.075 281 A CA -0.665 51.284 52.037 -0.146 0.000 0.714 281 A CB 2.114 20.961 19.000 -0.254 0.000 1.299 281 A HN 1.996 nan 8.150 nan 0.000 0.407 282 L N 0.637 122.098 121.223 0.397 0.000 2.476 282 L HA 0.677 5.017 4.340 0.000 0.000 0.269 282 L C -0.612 176.469 176.870 0.352 0.000 0.965 282 L CA -0.413 54.661 54.840 0.391 0.000 0.845 282 L CB 1.711 44.036 42.059 0.443 0.000 1.259 282 L HN 0.669 nan 8.230 nan 0.000 0.403 283 K N 4.832 125.355 120.400 0.205 0.000 2.339 283 K HA 0.527 4.847 4.320 0.000 0.000 0.286 283 K C -0.938 175.616 176.600 -0.076 0.000 1.050 283 K CA -0.205 55.987 56.287 -0.157 0.000 0.956 283 K CB 0.464 32.836 32.500 -0.214 0.000 0.990 283 K HN 0.769 nan 8.250 nan 0.000 0.475 284 L N 5.605 126.765 121.223 -0.105 0.000 2.371 284 L HA 0.268 4.608 4.340 0.000 0.000 0.272 284 L C 0.380 177.216 176.870 -0.057 0.000 1.124 284 L CA -0.703 54.118 54.840 -0.032 0.000 0.816 284 L CB 0.419 42.488 42.059 0.017 0.000 1.129 284 L HN 0.567 nan 8.230 nan 0.000 0.448 285 L N 0.000 121.203 121.223 -0.034 0.000 2.949 285 L HA 0.000 4.340 4.340 0.000 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 285 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502