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 3n70_1_F DATA FIRST_RESID 149 DATA SEQUENCE SEWINQYRRR LQQLXXXXXX XWLYGAPGTG RXTGARYLHX XXXXXXXXFV DATA SEQUENCE YRELTPDNAP QLNDFIALXX XXTLVLSHPE HLTREQQYHL VQLQSXXXXX DATA SEQUENCE XXXXXXXDTS LVELAASNHI IAELYYCFAX TQIACLP 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 149 S HA 0.000 nan 4.470 nan 0.000 0.327 149 S C 0.000 174.599 174.600 -0.001 0.000 1.055 149 S CA 0.000 58.200 58.200 0.000 0.000 1.107 149 S CB 0.000 63.202 63.200 0.003 0.000 0.593 150 E N 1.549 121.748 120.200 -0.001 0.000 2.077 150 E HA -0.096 4.254 4.350 0.001 0.000 0.193 150 E C 2.347 178.941 176.600 -0.010 0.000 0.989 150 E CA 1.825 58.224 56.400 -0.003 0.000 0.800 150 E CB -1.016 28.685 29.700 0.000 0.000 0.746 150 E HN 0.875 nan 8.360 nan 0.000 0.452 151 W N 2.365 123.659 121.300 -0.010 0.000 2.354 151 W HA -0.050 4.610 4.660 0.001 0.000 0.315 151 W C 2.909 179.418 176.519 -0.018 0.000 1.206 151 W CA 2.412 59.748 57.345 -0.016 0.000 1.290 151 W CB -1.241 28.212 29.460 -0.011 0.000 1.152 151 W HN 0.118 nan 8.180 nan 0.000 0.489 152 I N 1.730 122.293 120.570 -0.011 0.000 2.163 152 I HA -0.081 4.089 4.170 0.001 0.000 0.240 152 I C 1.993 178.102 176.117 -0.013 0.000 1.081 152 I CA 3.904 65.198 61.300 -0.011 0.000 1.353 152 I CB -2.187 35.810 38.000 -0.005 0.000 1.054 152 I HN 0.648 nan 8.210 nan 0.000 0.407 153 N N 0.222 118.916 118.700 -0.010 0.000 2.058 153 N HA -0.147 4.594 4.740 0.001 0.000 0.191 153 N C 2.232 177.732 175.510 -0.016 0.000 1.037 153 N CA 3.619 56.664 53.050 -0.009 0.000 0.848 153 N CB -1.086 37.398 38.487 -0.004 0.000 1.021 153 N HN 1.044 nan 8.380 nan 0.000 0.422 154 Q N -1.179 118.609 119.800 -0.019 0.000 2.020 154 Q HA 0.054 4.394 4.340 0.001 0.000 0.198 154 Q C 2.595 178.566 176.000 -0.049 0.000 0.974 154 Q CA 2.502 58.287 55.803 -0.030 0.000 0.829 154 Q CB -1.796 26.926 28.738 -0.026 0.000 0.894 154 Q HN 1.217 nan 8.270 nan 0.000 0.433 155 Y N 0.316 120.588 120.300 -0.048 0.000 2.145 155 Y HA 0.050 4.600 4.550 0.001 0.000 0.286 155 Y C 2.892 178.746 175.900 -0.077 0.000 1.145 155 Y CA 3.442 61.502 58.100 -0.067 0.000 1.148 155 Y CB -1.423 37.009 38.460 -0.048 0.000 0.981 155 Y HN 0.734 nan 8.280 nan 0.000 0.507 156 R N 0.429 120.900 120.500 -0.048 0.000 2.081 156 R HA -0.075 4.266 4.340 0.001 0.000 0.235 156 R C 2.517 178.789 176.300 -0.047 0.000 1.131 156 R CA 2.778 58.854 56.100 -0.040 0.000 0.960 156 R CB -1.699 28.591 30.300 -0.016 0.000 0.856 156 R HN 0.925 nan 8.270 nan 0.000 0.436 157 R N -0.106 120.369 120.500 -0.041 0.000 2.073 157 R HA -0.060 4.281 4.340 0.001 0.000 0.234 157 R C 2.856 179.121 176.300 -0.059 0.000 1.134 157 R CA 2.740 58.818 56.100 -0.036 0.000 0.952 157 R CB -1.715 28.571 30.300 -0.024 0.000 0.850 157 R HN 0.797 nan 8.270 nan 0.000 0.433 158 R N -0.075 120.376 120.500 -0.082 0.000 2.070 158 R HA 0.249 4.589 4.340 0.001 0.000 0.233 158 R C 3.040 179.218 176.300 -0.202 0.000 1.137 158 R CA 2.509 58.541 56.100 -0.114 0.000 0.945 158 R CB -1.840 28.390 30.300 -0.117 0.000 0.845 158 R HN 0.974 nan 8.270 nan 0.000 0.430 159 L N -0.200 120.848 121.223 -0.293 0.000 2.027 159 L HA 0.036 4.377 4.340 0.001 0.000 0.206 159 L C 2.966 179.659 176.870 -0.296 0.000 1.074 159 L CA 3.103 57.583 54.840 -0.600 0.000 0.745 159 L CB -1.968 39.740 42.059 -0.586 0.000 0.898 159 L HN 0.747 nan 8.230 nan 0.000 0.433 160 Q N -0.800 118.940 119.800 -0.099 0.000 2.083 160 Q HA -0.072 4.268 4.340 0.001 0.000 0.198 160 Q C 2.217 178.225 176.000 0.014 0.000 0.969 160 Q CA 2.430 58.240 55.803 0.012 0.000 0.838 160 Q CB -1.334 27.411 28.738 0.012 0.000 0.900 160 Q HN 1.218 nan 8.270 nan 0.000 0.436 161 Q N -0.440 119.349 119.800 -0.019 0.000 2.515 161 Q HA 0.574 4.915 4.340 0.001 0.000 0.214 161 Q C 1.655 177.659 176.000 0.006 0.000 0.971 161 Q CA 0.927 56.728 55.803 -0.004 0.000 0.952 161 Q CB -1.952 26.777 28.738 -0.014 0.000 0.999 161 Q HN 1.707 nan 8.270 nan 0.000 0.524 171 L N 6.647 127.505 121.223 -0.608 0.000 2.333 171 L HA 0.536 4.877 4.340 0.001 0.000 0.280 171 L C -0.522 175.899 176.870 -0.749 0.000 1.004 171 L CA -1.019 53.451 54.840 -0.616 0.000 0.820 171 L CB 0.854 42.699 42.059 -0.357 0.000 1.247 171 L HN 0.219 nan 8.230 nan 0.000 0.416 172 Y N -0.020 120.058 120.300 -0.370 0.000 2.341 172 Y HA 0.983 5.534 4.550 0.001 0.000 0.338 172 Y C 0.171 176.002 175.900 -0.116 0.000 0.965 172 Y CA -1.382 56.565 58.100 -0.255 0.000 1.108 172 Y CB 1.670 40.091 38.460 -0.065 0.000 1.180 172 Y HN 0.707 nan 8.280 nan 0.000 0.458 173 G N 0.743 109.570 108.800 0.045 0.000 2.692 173 G HA2 0.666 4.627 3.960 0.001 0.000 0.291 173 G HA3 0.666 4.627 3.960 0.001 0.000 0.291 173 G C -1.285 173.641 174.900 0.044 0.000 1.423 173 G CA -0.677 44.448 45.100 0.041 0.000 0.843 173 G HN 0.964 nan 8.290 nan 0.000 0.486 174 A N 0.492 123.338 122.820 0.043 0.000 2.292 174 A HA 0.770 5.091 4.320 0.001 0.000 0.265 174 A C -2.195 175.404 177.584 0.025 0.000 1.133 174 A CA -0.910 51.150 52.037 0.037 0.000 0.807 174 A CB -0.299 18.721 19.000 0.033 0.000 1.102 174 A HN 0.444 nan 8.150 nan 0.000 0.502 175 P HA 0.306 nan 4.420 nan 0.000 0.265 175 P C 0.992 178.297 177.300 0.010 0.000 1.193 175 P CA 1.898 65.011 63.100 0.021 0.000 0.765 175 P CB 0.492 32.206 31.700 0.024 0.000 0.823 176 G N 2.269 111.070 108.800 0.001 0.000 3.127 176 G HA2 -0.224 3.736 3.960 0.001 0.000 0.280 176 G HA3 -0.224 3.736 3.960 0.001 0.000 0.280 176 G C 1.202 176.095 174.900 -0.012 0.000 1.491 176 G CA 1.125 46.221 45.100 -0.007 0.000 1.029 176 G HN 0.999 nan 8.290 nan 0.000 0.582 177 T N -0.982 113.566 114.554 -0.010 0.000 8.916 177 T HA 0.234 4.584 4.350 0.001 0.000 0.358 177 T C 2.069 176.754 174.700 -0.025 0.000 1.831 177 T CA 2.960 65.051 62.100 -0.014 0.000 2.710 177 T CB -1.791 67.070 68.868 -0.012 0.000 2.731 177 T HN 3.056 nan 8.240 nan 0.000 1.221 178 G N 0.147 108.932 108.800 -0.025 0.000 2.136 178 G HA2 -0.055 3.905 3.960 0.001 0.000 0.242 178 G HA3 -0.055 3.905 3.960 0.001 0.000 0.242 178 G C 0.181 175.062 174.900 -0.033 0.000 0.989 178 G CA 1.092 46.177 45.100 -0.025 0.000 0.682 178 G HN 1.692 nan 8.290 nan 0.000 0.522 182 G N 1.498 110.305 108.800 0.011 0.000 2.432 182 G HA2 0.248 4.208 3.960 0.001 0.000 0.219 182 G HA3 0.248 4.208 3.960 0.001 0.000 0.219 182 G C 1.930 176.864 174.900 0.057 0.000 1.135 182 G CA 1.529 46.638 45.100 0.016 0.000 0.767 182 G HN 1.165 nan 8.290 nan 0.000 0.550 183 A N 0.764 123.631 122.820 0.078 0.000 1.972 183 A HA 0.106 4.426 4.320 0.001 0.000 0.219 183 A C 2.674 180.405 177.584 0.246 0.000 1.169 183 A CA 2.436 54.559 52.037 0.143 0.000 0.635 183 A CB -0.693 18.404 19.000 0.162 0.000 0.810 183 A HN 0.522 nan 8.150 nan 0.000 0.446 184 R N -1.277 119.348 120.500 0.209 0.000 2.096 184 R HA -0.184 4.157 4.340 0.001 0.000 0.235 184 R C 2.061 178.478 176.300 0.194 0.000 1.127 184 R CA 1.874 58.071 56.100 0.162 0.000 0.968 184 R CB -1.761 28.514 30.300 -0.041 0.000 0.861 184 R HN 0.779 nan 8.270 nan 0.000 0.440 185 Y N 1.250 121.583 120.300 0.054 0.000 2.081 185 Y HA -0.199 4.352 4.550 0.001 0.000 0.280 185 Y C 2.873 178.824 175.900 0.086 0.000 1.163 185 Y CA 2.329 60.454 58.100 0.041 0.000 1.135 185 Y CB -0.745 37.729 38.460 0.024 0.000 0.970 185 Y HN 0.271 nan 8.280 nan 0.000 0.498 186 L N 0.101 121.612 121.223 0.480 0.000 2.081 186 L HA -0.156 4.185 4.340 0.001 0.000 0.212 186 L C 1.962 179.022 176.870 0.317 0.000 1.080 186 L CA 2.370 57.429 54.840 0.365 0.000 0.754 186 L CB -2.001 40.192 42.059 0.223 0.000 0.893 186 L HN 0.579 nan 8.230 nan 0.000 0.433 198 V N 5.143 125.099 119.914 0.070 0.000 2.495 198 V HA 0.661 4.782 4.120 0.001 0.000 0.298 198 V C -2.012 174.080 176.094 -0.004 0.000 1.031 198 V CA -1.083 61.290 62.300 0.121 0.000 0.871 198 V CB 1.818 33.697 31.823 0.094 0.000 0.988 198 V HN 0.724 nan 8.190 nan 0.000 0.432 199 Y N 6.376 126.651 120.300 -0.042 0.000 2.341 199 Y HA 0.865 5.415 4.550 0.001 0.000 0.338 199 Y C -0.213 175.678 175.900 -0.016 0.000 0.965 199 Y CA -1.013 57.042 58.100 -0.076 0.000 1.108 199 Y CB 1.199 39.634 38.460 -0.042 0.000 1.180 199 Y HN 0.656 nan 8.280 nan 0.000 0.458 200 R N 4.520 124.792 120.500 -0.380 0.000 2.740 200 R HA 0.299 4.639 4.340 0.001 0.000 0.282 200 R C -1.316 174.599 176.300 -0.642 0.000 0.969 200 R CA -1.021 54.910 56.100 -0.282 0.000 0.918 200 R CB 2.217 32.447 30.300 -0.116 0.000 1.175 200 R HN 0.823 nan 8.270 nan 0.000 0.464 201 E N 1.769 121.799 120.200 -0.284 0.000 2.156 201 E HA 0.408 4.759 4.350 0.001 0.000 0.279 201 E C -0.662 175.865 176.600 -0.122 0.000 0.965 201 E CA -0.368 55.875 56.400 -0.261 0.000 0.789 201 E CB 1.515 31.178 29.700 -0.062 0.000 1.098 201 E HN 0.419 nan 8.360 nan 0.000 0.397 202 L N 2.063 123.238 121.223 -0.080 0.000 2.326 202 L HA 0.845 5.186 4.340 0.001 0.000 0.278 202 L C 0.468 177.506 176.870 0.281 0.000 1.092 202 L CA 0.364 55.262 54.840 0.097 0.000 0.810 202 L CB 0.662 42.802 42.059 0.135 0.000 1.153 202 L HN 0.847 nan 8.230 nan 0.000 0.439 203 T N 1.282 115.928 114.554 0.153 0.000 3.041 203 T HA 0.631 4.981 4.350 0.001 0.000 0.321 203 T C -1.467 173.132 174.700 -0.169 0.000 1.184 203 T CA -0.970 61.105 62.100 -0.042 0.000 1.050 203 T CB 1.207 70.071 68.868 -0.006 0.000 1.159 203 T HN 0.381 nan 8.240 nan 0.000 0.469 204 P HA -0.180 nan 4.420 nan 0.000 0.221 204 P C 1.351 178.594 177.300 -0.096 0.000 1.153 204 P CA 2.342 65.313 63.100 -0.214 0.000 0.858 204 P CB 0.034 31.590 31.700 -0.239 0.000 0.783 205 D N -2.760 117.590 120.400 -0.085 0.000 2.317 205 D HA -0.064 4.576 4.640 0.001 0.000 0.211 205 D C 1.780 178.067 176.300 -0.022 0.000 0.966 205 D CA 1.221 55.196 54.000 -0.042 0.000 0.876 205 D CB -1.532 39.248 40.800 -0.033 0.000 0.927 205 D HN 0.370 nan 8.370 nan 0.000 0.519 206 N N 0.114 118.805 118.700 -0.016 0.000 2.333 206 N HA 0.363 5.104 4.740 0.001 0.000 0.178 206 N C 2.381 177.893 175.510 0.003 0.000 1.018 206 N CA 1.380 54.430 53.050 0.000 0.000 0.882 206 N CB -0.405 38.089 38.487 0.012 0.000 0.984 206 N HN 0.632 nan 8.380 nan 0.000 0.434 207 A N 1.246 124.073 122.820 0.012 0.000 1.933 207 A HA 0.053 4.373 4.320 0.001 0.000 0.218 207 A C 0.155 177.739 177.584 0.000 0.000 1.175 207 A CA 1.867 53.914 52.037 0.018 0.000 0.628 207 A CB -1.038 17.988 19.000 0.042 0.000 0.814 207 A HN 0.456 nan 8.150 nan 0.000 0.444 208 P HA -0.066 nan 4.420 nan 0.000 0.217 208 P C 1.870 179.163 177.300 -0.012 0.000 1.150 208 P CA 2.203 65.299 63.100 -0.007 0.000 0.832 208 P CB -0.153 31.543 31.700 -0.006 0.000 0.787 209 Q N -0.026 119.767 119.800 -0.011 0.000 2.488 209 Q HA -0.004 4.336 4.340 0.001 0.000 0.211 209 Q C 1.927 177.915 176.000 -0.021 0.000 0.967 209 Q CA 1.096 56.892 55.803 -0.012 0.000 0.926 209 Q CB -1.727 27.007 28.738 -0.006 0.000 0.992 209 Q HN 0.375 nan 8.270 nan 0.000 0.506 210 L N -0.731 120.475 121.223 -0.029 0.000 2.046 210 L HA -0.181 4.159 4.340 0.001 0.000 0.208 210 L C 2.118 178.947 176.870 -0.068 0.000 1.077 210 L CA 2.084 56.897 54.840 -0.045 0.000 0.747 210 L CB -0.257 41.775 42.059 -0.046 0.000 0.896 210 L HN 0.417 nan 8.230 nan 0.000 0.432 211 N N 0.492 119.145 118.700 -0.078 0.000 2.120 211 N HA -0.199 4.542 4.740 0.001 0.000 0.188 211 N C 1.337 176.815 175.510 -0.054 0.000 1.024 211 N CA 1.860 54.852 53.050 -0.098 0.000 0.852 211 N CB -0.247 38.189 38.487 -0.085 0.000 1.003 211 N HN 0.614 nan 8.380 nan 0.000 0.424 212 D N 0.446 120.827 120.400 -0.032 0.000 2.144 212 D HA -0.169 4.471 4.640 0.001 0.000 0.199 212 D C 2.194 178.485 176.300 -0.016 0.000 0.984 212 D CA 1.025 55.015 54.000 -0.016 0.000 0.834 212 D CB -1.111 39.684 40.800 -0.008 0.000 0.955 212 D HN 0.358 nan 8.370 nan 0.000 0.465 213 F N 1.756 121.692 119.950 -0.024 0.000 2.171 213 F HA 0.057 4.585 4.527 0.001 0.000 0.300 213 F C 2.990 178.773 175.800 -0.028 0.000 1.090 213 F CA 2.016 60.002 58.000 -0.023 0.000 1.293 213 F CB -1.388 37.594 39.000 -0.030 0.000 1.013 213 F HN 0.168 nan 8.300 nan 0.000 0.486 214 I N 0.342 120.886 120.570 -0.043 0.000 3.176 214 I HA 0.374 4.544 4.170 0.001 0.000 0.275 214 I C 2.483 178.587 176.117 -0.021 0.000 1.298 214 I CA 1.410 62.683 61.300 -0.044 0.000 1.445 214 I CB -1.894 36.060 38.000 -0.078 0.000 1.075 214 I HN 0.682 nan 8.210 nan 0.000 0.482 215 A N 0.910 123.724 122.820 -0.011 0.000 1.837 215 A HA 0.252 4.573 4.320 0.001 0.000 0.216 215 A C 2.044 179.633 177.584 0.010 0.000 1.210 215 A CA 2.445 54.484 52.037 0.003 0.000 0.632 215 A CB -1.384 17.621 19.000 0.008 0.000 0.843 215 A HN 1.968 nan 8.150 nan 0.000 0.448 222 L N 2.030 123.117 121.223 -0.227 0.000 2.333 222 L HA 0.897 5.238 4.340 0.001 0.000 0.280 222 L C -1.090 175.669 176.870 -0.185 0.000 1.004 222 L CA -0.580 54.146 54.840 -0.191 0.000 0.820 222 L CB 1.393 43.392 42.059 -0.099 0.000 1.247 222 L HN 0.507 nan 8.230 nan 0.000 0.416 223 V N 6.728 126.506 119.914 -0.226 0.000 2.540 223 V HA 0.668 4.788 4.120 0.001 0.000 0.302 223 V C -1.011 174.908 176.094 -0.292 0.000 1.035 223 V CA -0.454 61.742 62.300 -0.173 0.000 0.873 223 V CB 1.850 33.614 31.823 -0.098 0.000 0.992 223 V HN 0.759 nan 8.190 nan 0.000 0.428 224 L N 5.368 126.453 121.223 -0.231 0.000 2.371 224 L HA 0.811 5.151 4.340 0.001 0.000 0.262 224 L C -0.495 176.237 176.870 -0.231 0.000 1.006 224 L CA -0.547 54.114 54.840 -0.297 0.000 0.818 224 L CB 2.708 44.702 42.059 -0.108 0.000 1.354 224 L HN 0.780 nan 8.230 nan 0.000 0.415 225 S N -1.468 114.066 115.700 -0.277 0.000 2.570 225 S HA 0.571 5.042 4.470 0.001 0.000 0.286 225 S C -0.642 173.927 174.600 -0.052 0.000 1.099 225 S CA -0.687 57.411 58.200 -0.169 0.000 0.913 225 S CB 1.545 64.559 63.200 -0.309 0.000 1.085 225 S HN 0.759 nan 8.310 nan 0.000 0.480 226 H N -1.206 117.889 119.070 0.041 0.000 2.756 226 H HA -0.057 4.500 4.556 0.001 0.000 0.315 226 H C -2.425 172.871 175.328 -0.053 0.000 1.210 226 H CA 0.743 56.777 56.048 -0.024 0.000 1.150 226 H CB -2.599 27.223 29.762 0.100 0.000 1.463 226 H HN 0.504 nan 8.280 nan 0.000 0.427 227 P HA -0.126 nan 4.420 nan 0.000 0.225 227 P C 1.660 178.963 177.300 0.005 0.000 1.148 227 P CA 1.537 64.673 63.100 0.060 0.000 0.779 227 P CB 0.299 32.047 31.700 0.079 0.000 0.780 228 E N -0.821 119.331 120.200 -0.081 0.000 2.153 228 E HA -0.249 4.102 4.350 0.001 0.000 0.194 228 E C 1.357 177.997 176.600 0.067 0.000 0.988 228 E CA 1.306 57.667 56.400 -0.065 0.000 0.811 228 E CB -1.274 28.343 29.700 -0.138 0.000 0.746 228 E HN 0.403 nan 8.360 nan 0.000 0.466 229 H N 1.300 120.445 119.070 0.125 0.000 2.421 229 H HA 0.087 4.643 4.556 0.001 0.000 0.298 229 H C 1.056 176.438 175.328 0.091 0.000 1.087 229 H CA 0.528 56.629 56.048 0.088 0.000 1.330 229 H CB -0.359 29.445 29.762 0.070 0.000 1.388 229 H HN 0.130 nan 8.280 nan 0.000 0.526 230 L N 2.022 123.368 121.223 0.205 0.000 2.485 230 L HA -0.014 4.327 4.340 0.001 0.000 0.275 230 L C 1.383 178.350 176.870 0.162 0.000 1.207 230 L CA -0.065 54.859 54.840 0.140 0.000 0.855 230 L CB 0.376 42.490 42.059 0.092 0.000 1.114 230 L HN 0.214 nan 8.230 nan 0.000 0.485 231 T N -0.225 114.395 114.554 0.110 0.000 2.766 231 T HA 0.223 4.574 4.350 0.001 0.000 0.295 231 T C 1.425 176.199 174.700 0.123 0.000 1.024 231 T CA 0.117 62.282 62.100 0.108 0.000 1.018 231 T CB 1.078 69.983 68.868 0.061 0.000 1.002 231 T HN 0.727 nan 8.240 nan 0.000 0.532 232 R N 0.498 121.077 120.500 0.131 0.000 2.096 232 R HA 0.050 4.390 4.340 0.001 0.000 0.235 232 R C 2.777 179.123 176.300 0.077 0.000 1.127 232 R CA 2.591 58.752 56.100 0.102 0.000 0.968 232 R CB -2.173 28.181 30.300 0.091 0.000 0.861 232 R HN 1.030 nan 8.270 nan 0.000 0.440 233 E N 1.547 121.793 120.200 0.076 0.000 2.077 233 E HA -0.273 4.078 4.350 0.001 0.000 0.193 233 E C 2.121 178.788 176.600 0.111 0.000 0.989 233 E CA 1.505 57.956 56.400 0.085 0.000 0.800 233 E CB -0.613 29.132 29.700 0.076 0.000 0.746 233 E HN 0.903 nan 8.360 nan 0.000 0.452 234 Q N -0.224 119.624 119.800 0.080 0.000 2.050 234 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 234 Q C 2.552 178.597 176.000 0.075 0.000 0.980 234 Q CA 1.548 57.383 55.803 0.052 0.000 0.840 234 Q CB -0.201 28.552 28.738 0.025 0.000 0.898 234 Q HN 0.662 nan 8.270 nan 0.000 0.424 235 Q N -0.350 119.492 119.800 0.069 0.000 2.084 235 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 235 Q C 2.432 178.473 176.000 0.069 0.000 0.978 235 Q CA 1.921 57.757 55.803 0.054 0.000 0.844 235 Q CB -0.552 28.195 28.738 0.016 0.000 0.898 235 Q HN 0.697 nan 8.270 nan 0.000 0.426 236 Y N 0.517 120.863 120.300 0.076 0.000 2.145 236 Y HA -0.285 4.265 4.550 0.001 0.000 0.286 236 Y C 1.906 177.864 175.900 0.096 0.000 1.145 236 Y CA 2.158 60.299 58.100 0.068 0.000 1.148 236 Y CB -1.522 36.972 38.460 0.056 0.000 0.981 236 Y HN 0.394 nan 8.280 nan 0.000 0.507 237 H N -0.551 118.529 119.070 0.015 0.000 2.492 237 H HA -0.133 4.424 4.556 0.001 0.000 0.296 237 H C 1.930 177.264 175.328 0.011 0.000 1.095 237 H CA 1.574 57.629 56.048 0.013 0.000 1.281 237 H CB -0.209 29.561 29.762 0.014 0.000 1.374 237 H HN 0.509 nan 8.280 nan 0.000 0.545 238 L N -1.151 120.185 121.223 0.190 0.000 2.209 238 L HA -0.047 4.294 4.340 0.001 0.000 0.207 238 L C 2.473 179.384 176.870 0.069 0.000 1.094 238 L CA 0.420 55.341 54.840 0.134 0.000 0.790 238 L CB 0.049 42.167 42.059 0.100 0.000 0.932 238 L HN 0.221 nan 8.230 nan 0.000 0.447 239 V N -0.453 119.489 119.914 0.048 0.000 2.591 239 V HA -0.244 3.877 4.120 0.001 0.000 0.249 239 V C 2.697 178.793 176.094 0.004 0.000 1.053 239 V CA 2.060 64.373 62.300 0.021 0.000 1.068 239 V CB 0.163 32.004 31.823 0.030 0.000 0.689 239 V HN 0.580 nan 8.190 nan 0.000 0.462 240 Q N -0.793 119.003 119.800 -0.007 0.000 2.049 240 Q HA -0.057 4.283 4.340 0.001 0.000 0.198 240 Q C 2.179 178.152 176.000 -0.045 0.000 0.971 240 Q CA 2.563 58.342 55.803 -0.039 0.000 0.833 240 Q CB -1.395 27.295 28.738 -0.080 0.000 0.896 240 Q HN 0.887 nan 8.270 nan 0.000 0.434 241 L N -0.600 120.604 121.223 -0.032 0.000 2.072 241 L HA -0.040 4.300 4.340 0.001 0.000 0.205 241 L C 2.486 179.363 176.870 0.010 0.000 1.079 241 L CA 2.219 57.060 54.840 0.001 0.000 0.752 241 L CB -1.251 40.868 42.059 0.101 0.000 0.906 241 L HN 0.533 nan 8.230 nan 0.000 0.436 242 Q N 0.579 120.387 119.800 0.013 0.000 2.488 242 Q HA 0.140 4.481 4.340 0.001 0.000 0.211 242 Q C 1.354 177.340 176.000 -0.023 0.000 0.967 242 Q CA 0.808 56.606 55.803 -0.008 0.000 0.926 242 Q CB -0.483 28.244 28.738 -0.019 0.000 0.992 242 Q HN 0.920 nan 8.270 nan 0.000 0.506 257 T N -0.856 113.813 114.554 0.191 0.000 2.883 257 T HA 0.619 4.969 4.350 0.001 0.000 0.296 257 T C -0.590 174.105 174.700 -0.009 0.000 1.117 257 T CA 0.021 62.163 62.100 0.070 0.000 1.006 257 T CB 1.699 70.609 68.868 0.070 0.000 1.191 257 T HN 0.330 nan 8.240 nan 0.000 0.508 258 S N 2.500 117.978 115.700 -0.371 0.000 2.568 258 S HA 0.132 4.603 4.470 0.001 0.000 0.282 258 S C 1.359 175.946 174.600 -0.021 0.000 1.338 258 S CA -0.661 57.255 58.200 -0.474 0.000 1.045 258 S CB 0.413 63.373 63.200 -0.400 0.000 0.873 258 S HN 0.714 nan 8.310 nan 0.000 0.516 259 L N 5.360 126.632 121.223 0.080 0.000 2.046 259 L HA 0.014 4.355 4.340 0.001 0.000 0.208 259 L C 2.365 179.144 176.870 -0.152 0.000 1.077 259 L CA 1.652 56.342 54.840 -0.249 0.000 0.747 259 L CB -1.227 40.628 42.059 -0.339 0.000 0.896 259 L HN 0.730 nan 8.230 nan 0.000 0.432 260 V N 0.274 120.169 119.914 -0.033 0.000 2.407 260 V HA -0.253 3.867 4.120 0.001 0.000 0.248 260 V C 2.999 178.938 176.094 -0.258 0.000 1.055 260 V CA 1.943 64.083 62.300 -0.267 0.000 1.049 260 V CB -1.216 30.539 31.823 -0.114 0.000 0.662 260 V HN 0.670 nan 8.190 nan 0.000 0.455 261 E N -0.153 119.949 120.200 -0.164 0.000 2.110 261 E HA -0.242 4.109 4.350 0.001 0.000 0.193 261 E C 2.110 178.625 176.600 -0.143 0.000 0.988 261 E CA 1.568 57.886 56.400 -0.137 0.000 0.804 261 E CB -0.590 29.046 29.700 -0.105 0.000 0.745 261 E HN 0.381 nan 8.360 nan 0.000 0.458 262 L N 0.687 121.814 121.223 -0.160 0.000 2.046 262 L HA 0.084 4.425 4.340 0.001 0.000 0.208 262 L C 2.728 179.490 176.870 -0.181 0.000 1.077 262 L CA 2.335 57.083 54.840 -0.153 0.000 0.747 262 L CB -1.228 40.719 42.059 -0.186 0.000 0.896 262 L HN 0.383 nan 8.230 nan 0.000 0.432 263 A N -0.497 122.174 122.820 -0.247 0.000 1.877 263 A HA -0.118 4.202 4.320 0.001 0.000 0.216 263 A C 2.469 179.949 177.584 -0.173 0.000 1.186 263 A CA 2.032 53.922 52.037 -0.245 0.000 0.620 263 A CB -1.023 17.779 19.000 -0.331 0.000 0.822 263 A HN 0.532 nan 8.150 nan 0.000 0.443 264 A N -0.524 122.198 122.820 -0.164 0.000 1.877 264 A HA 0.094 4.415 4.320 0.001 0.000 0.216 264 A C 2.616 180.151 177.584 -0.082 0.000 1.186 264 A CA 2.519 54.487 52.037 -0.114 0.000 0.620 264 A CB -1.273 17.661 19.000 -0.109 0.000 0.822 264 A HN 0.892 nan 8.150 nan 0.000 0.443 265 S N -0.896 114.754 115.700 -0.083 0.000 2.368 265 S HA -0.036 4.435 4.470 0.001 0.000 0.225 265 S C 1.189 175.761 174.600 -0.047 0.000 1.030 265 S CA 1.347 59.511 58.200 -0.059 0.000 0.999 265 S CB -0.161 63.005 63.200 -0.057 0.000 0.844 265 S HN 0.517 nan 8.310 nan 0.000 0.459 266 N N -0.734 117.934 118.700 -0.055 0.000 2.405 266 N HA 0.305 5.045 4.740 0.001 0.000 0.285 266 N C -1.217 174.291 175.510 -0.003 0.000 1.262 266 N CA -0.714 52.325 53.050 -0.018 0.000 0.773 266 N CB 1.420 39.891 38.487 -0.027 0.000 1.490 266 N HN 0.522 nan 8.380 nan 0.000 0.486 267 H N 1.466 120.489 119.070 -0.078 0.000 2.928 267 H HA 0.387 4.943 4.556 0.001 0.000 0.338 267 H C -0.343 174.931 175.328 -0.091 0.000 1.047 267 H CA 0.212 56.215 56.048 -0.075 0.000 1.435 267 H CB 0.477 30.209 29.762 -0.050 0.000 1.428 267 H HN 0.256 nan 8.280 nan 0.000 0.590 268 I N 4.413 124.696 120.570 -0.478 0.000 3.093 268 I HA 0.221 4.392 4.170 0.001 0.000 0.308 268 I C -0.373 175.535 176.117 -0.348 0.000 1.303 268 I CA -1.208 59.796 61.300 -0.494 0.000 0.975 268 I CB 2.260 40.056 38.000 -0.340 0.000 1.286 268 I HN 0.851 nan 8.210 nan 0.000 0.459 269 I N 0.256 120.661 120.570 -0.276 0.000 2.493 269 I HA 0.651 4.822 4.170 0.001 0.000 0.298 269 I C 0.898 176.910 176.117 -0.175 0.000 0.998 269 I CA -0.440 60.754 61.300 -0.177 0.000 1.137 269 I CB 2.107 40.040 38.000 -0.111 0.000 1.310 269 I HN 0.630 nan 8.210 nan 0.000 0.445 270 A N 3.646 126.345 122.820 -0.202 0.000 1.933 270 A HA -0.080 4.240 4.320 0.001 0.000 0.218 270 A C 2.198 179.552 177.584 -0.384 0.000 1.175 270 A CA 2.143 53.945 52.037 -0.393 0.000 0.628 270 A CB -1.198 17.543 19.000 -0.432 0.000 0.814 270 A HN 1.000 nan 8.150 nan 0.000 0.444 271 E N -0.734 119.413 120.200 -0.088 0.000 2.077 271 E HA 0.027 4.378 4.350 0.001 0.000 0.193 271 E C 2.323 178.965 176.600 0.070 0.000 0.989 271 E CA 2.222 58.672 56.400 0.083 0.000 0.800 271 E CB -1.615 28.134 29.700 0.081 0.000 0.746 271 E HN 1.265 nan 8.360 nan 0.000 0.452 272 L N -0.654 120.596 121.223 0.046 0.000 2.046 272 L HA 0.044 4.385 4.340 0.001 0.000 0.208 272 L C 2.751 179.793 176.870 0.286 0.000 1.077 272 L CA 2.511 57.442 54.840 0.152 0.000 0.747 272 L CB -1.568 40.548 42.059 0.095 0.000 0.896 272 L HN 0.687 nan 8.230 nan 0.000 0.432 273 Y N -1.030 119.246 120.300 -0.041 0.000 2.181 273 Y HA -0.242 4.309 4.550 0.001 0.000 0.288 273 Y C 2.547 178.521 175.900 0.124 0.000 1.146 273 Y CA 1.865 59.931 58.100 -0.057 0.000 1.164 273 Y CB -0.377 37.916 38.460 -0.279 0.000 0.982 273 Y HN 0.447 nan 8.280 nan 0.000 0.515 274 Y N -0.330 119.941 120.300 -0.048 0.000 2.224 274 Y HA -0.242 4.309 4.550 0.001 0.000 0.289 274 Y C 2.878 178.662 175.900 -0.192 0.000 1.146 274 Y CA 0.953 58.956 58.100 -0.161 0.000 1.182 274 Y CB -1.321 37.114 38.460 -0.041 0.000 0.983 274 Y HN 0.296 nan 8.280 nan 0.000 0.524 275 C N -0.962 118.314 119.300 -0.040 0.000 2.429 275 C HA -0.170 4.291 4.460 0.001 0.000 0.277 275 C C 2.481 177.243 174.990 -0.380 0.000 1.262 275 C CA 0.636 59.485 59.018 -0.282 0.000 1.733 275 C CB -1.864 25.577 27.740 -0.497 0.000 2.010 275 C HN 0.388 nan 8.230 nan 0.000 0.483 276 F N 1.749 121.647 119.950 -0.086 0.000 2.530 276 F HA 0.381 4.908 4.527 0.001 0.000 0.292 276 F C 1.969 177.674 175.800 -0.157 0.000 1.109 276 F CA 0.189 58.155 58.000 -0.056 0.000 1.450 276 F CB -1.085 37.921 39.000 0.010 0.000 1.114 276 F HN 0.068 nan 8.300 nan 0.000 0.560 280 Q N 2.594 122.538 119.800 0.241 0.000 2.307 280 Q HA 0.776 5.117 4.340 0.001 0.000 0.262 280 Q C -0.901 175.188 176.000 0.148 0.000 0.961 280 Q CA -0.640 55.392 55.803 0.382 0.000 0.882 280 Q CB 1.984 31.059 28.738 0.562 0.000 1.264 280 Q HN 0.735 nan 8.270 nan 0.000 0.446 281 I N 1.967 122.443 120.570 -0.156 0.000 2.465 281 I HA 0.664 4.834 4.170 0.001 0.000 0.291 281 I C -1.293 174.229 176.117 -0.993 0.000 1.014 281 I CA -0.600 60.469 61.300 -0.385 0.000 1.093 281 I CB 1.754 39.627 38.000 -0.212 0.000 1.267 281 I HN 0.654 nan 8.210 nan 0.000 0.431 282 A N 6.979 129.375 122.820 -0.707 0.000 2.253 282 A HA 0.522 4.842 4.320 0.001 0.000 0.316 282 A C -0.313 177.111 177.584 -0.266 0.000 1.327 282 A CA -0.458 51.242 52.037 -0.562 0.000 0.917 282 A CB -0.257 18.688 19.000 -0.093 0.000 1.162 282 A HN 0.797 nan 8.150 nan 0.000 0.535 283 C N 1.535 120.689 119.300 -0.243 0.000 2.585 283 C HA 0.604 5.064 4.460 0.001 0.000 0.406 283 C C 0.773 175.712 174.990 -0.085 0.000 1.312 283 C CA -0.296 58.633 59.018 -0.149 0.000 1.924 283 C CB -0.788 26.869 27.740 -0.139 0.000 2.578 283 C HN 0.919 nan 8.230 nan 0.000 0.580 284 L N 4.317 125.500 121.223 -0.067 0.000 2.362 284 L HA 0.830 5.171 4.340 0.001 0.000 0.275 284 L C -1.915 174.935 176.870 -0.034 0.000 0.998 284 L CA -1.665 53.151 54.840 -0.041 0.000 0.820 284 L CB -0.176 41.864 42.059 -0.033 0.000 1.270 284 L HN 0.645 nan 8.230 nan 0.000 0.415 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 285 P CB 0.000 31.693 31.700 -0.012 0.000 0.726