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 2e43_1_B DATA FIRST_RESID 271 DATA SEQUENCE SDEYKIRRER NNIAVRKSRD KAKMRNLETQ HKVLELTAEN ERLQKKVEQL DATA SEQUENCE SRELSTLRNL FKQL 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 271 S HA 0.000 nan 4.470 nan 0.000 0.327 271 S C 0.000 174.671 174.600 0.119 0.000 1.055 271 S CA 0.000 58.246 58.200 0.076 0.000 1.107 271 S CB 0.000 63.244 63.200 0.074 0.000 0.593 272 D N 1.676 122.122 120.400 0.077 0.000 2.137 272 D HA -0.060 4.580 4.640 0.000 0.000 0.202 272 D C 1.597 177.935 176.300 0.064 0.000 0.970 272 D CA 0.549 54.586 54.000 0.061 0.000 0.837 272 D CB 0.064 40.886 40.800 0.037 0.000 0.981 272 D HN 0.612 nan 8.370 nan 0.000 0.475 273 E N 0.792 121.035 120.200 0.072 0.000 2.058 273 E HA -0.193 4.157 4.350 0.000 0.000 0.194 273 E C 2.074 178.725 176.600 0.084 0.000 0.997 273 E CA 0.772 57.210 56.400 0.064 0.000 0.801 273 E CB -0.454 29.285 29.700 0.064 0.000 0.746 273 E HN 0.331 nan 8.360 nan 0.000 0.450 274 Y N 1.764 122.064 120.300 0.000 0.000 2.053 274 Y HA -0.258 4.292 4.550 0.000 0.000 0.277 274 Y C 2.252 178.153 175.900 0.000 0.000 1.159 274 Y CA 2.477 60.577 58.100 0.000 0.000 1.125 274 Y CB -0.266 38.195 38.460 0.000 0.000 0.969 274 Y HN -0.035 nan 8.280 nan 0.000 0.492 275 K N 0.041 120.431 120.400 -0.015 0.000 2.044 275 K HA -0.225 4.095 4.320 0.000 0.000 0.210 275 K C 2.088 178.610 176.600 -0.131 0.000 1.049 275 K CA 2.253 58.476 56.287 -0.107 0.000 0.927 275 K CB -0.476 32.032 32.500 0.014 0.000 0.713 275 K HN 0.412 nan 8.250 nan 0.000 0.443 276 I N 0.493 121.022 120.570 -0.069 0.000 2.127 276 I HA -0.312 3.858 4.170 0.000 0.000 0.241 276 I C 2.745 178.810 176.117 -0.087 0.000 1.075 276 I CA 1.281 62.546 61.300 -0.058 0.000 1.334 276 I CB -0.306 37.679 38.000 -0.025 0.000 1.040 276 I HN 0.179 nan 8.210 nan 0.000 0.405 277 R N 0.635 121.072 120.500 -0.105 0.000 2.081 277 R HA -0.157 4.183 4.340 0.000 0.000 0.235 277 R C 2.567 178.770 176.300 -0.161 0.000 1.131 277 R CA 1.272 57.306 56.100 -0.110 0.000 0.960 277 R CB -0.021 30.228 30.300 -0.085 0.000 0.856 277 R HN 0.171 nan 8.270 nan 0.000 0.436 278 R N 0.616 120.944 120.500 -0.287 0.000 2.073 278 R HA -0.139 4.201 4.340 0.000 0.000 0.234 278 R C 2.110 178.314 176.300 -0.160 0.000 1.134 278 R CA 1.632 57.561 56.100 -0.284 0.000 0.952 278 R CB -0.726 29.293 30.300 -0.469 0.000 0.850 278 R HN 0.301 nan 8.270 nan 0.000 0.433 279 E N 1.073 121.190 120.200 -0.137 0.000 2.097 279 E HA -0.169 4.181 4.350 0.000 0.000 0.196 279 E C 1.955 178.518 176.600 -0.063 0.000 1.000 279 E CA 1.493 57.843 56.400 -0.082 0.000 0.804 279 E CB -0.057 29.605 29.700 -0.064 0.000 0.740 279 E HN 0.173 nan 8.360 nan 0.000 0.454 280 R N 0.161 120.623 120.500 -0.063 0.000 2.083 280 R HA -0.129 4.211 4.340 0.000 0.000 0.237 280 R C 2.434 178.709 176.300 -0.042 0.000 1.137 280 R CA 1.456 57.529 56.100 -0.045 0.000 0.951 280 R CB -0.748 29.527 30.300 -0.041 0.000 0.851 280 R HN 0.405 nan 8.270 nan 0.000 0.434 281 N N 0.842 119.511 118.700 -0.052 0.000 2.142 281 N HA -0.142 4.598 4.740 0.000 0.000 0.186 281 N C 1.269 176.757 175.510 -0.036 0.000 1.023 281 N CA 1.013 54.038 53.050 -0.042 0.000 0.852 281 N CB -0.014 38.444 38.487 -0.047 0.000 0.998 281 N HN 0.183 nan 8.380 nan 0.000 0.424 282 N N 1.349 120.022 118.700 -0.044 0.000 2.149 282 N HA -0.110 4.630 4.740 0.000 0.000 0.188 282 N C 1.914 177.409 175.510 -0.025 0.000 1.019 282 N CA 0.719 53.748 53.050 -0.034 0.000 0.857 282 N CB -0.310 38.154 38.487 -0.039 0.000 0.997 282 N HN 0.417 nan 8.380 nan 0.000 0.426 283 I N 0.930 121.485 120.570 -0.026 0.000 2.252 283 I HA -0.200 3.970 4.170 0.000 0.000 0.245 283 I C 2.278 178.385 176.117 -0.016 0.000 1.102 283 I CA 0.829 62.117 61.300 -0.020 0.000 1.385 283 I CB -0.247 37.741 38.000 -0.020 0.000 1.064 283 I HN 0.059 nan 8.210 nan 0.000 0.414 284 A N 0.396 123.205 122.820 -0.018 0.000 1.902 284 A HA -0.144 4.176 4.320 0.000 0.000 0.217 284 A C 2.417 179.994 177.584 -0.011 0.000 1.181 284 A CA 1.609 53.638 52.037 -0.014 0.000 0.623 284 A CB -0.897 18.094 19.000 -0.015 0.000 0.818 284 A HN 0.237 nan 8.150 nan 0.000 0.443 285 V N 0.161 120.067 119.914 -0.013 0.000 2.295 285 V HA -0.281 3.839 4.120 0.000 0.000 0.246 285 V C 2.640 178.729 176.094 -0.008 0.000 1.049 285 V CA 2.250 64.544 62.300 -0.010 0.000 1.024 285 V CB -0.833 30.983 31.823 -0.011 0.000 0.648 285 V HN 0.526 nan 8.190 nan 0.000 0.447 286 R N -0.040 120.455 120.500 -0.009 0.000 2.105 286 R HA -0.202 4.138 4.340 0.000 0.000 0.239 286 R C 2.441 178.738 176.300 -0.005 0.000 1.135 286 R CA 1.633 57.729 56.100 -0.006 0.000 0.967 286 R CB -0.368 29.928 30.300 -0.007 0.000 0.861 286 R HN 0.478 nan 8.270 nan 0.000 0.442 287 K N 0.317 120.714 120.400 -0.006 0.000 2.057 287 K HA -0.121 4.199 4.320 0.000 0.000 0.207 287 K C 2.262 178.861 176.600 -0.003 0.000 1.049 287 K CA 1.574 57.859 56.287 -0.004 0.000 0.931 287 K CB -0.102 32.395 32.500 -0.005 0.000 0.714 287 K HN -0.012 nan 8.250 nan 0.000 0.440 288 S N 0.420 116.118 115.700 -0.003 0.000 2.368 288 S HA -0.089 4.381 4.470 0.000 0.000 0.225 288 S C 1.917 176.517 174.600 -0.001 0.000 1.030 288 S CA 0.913 59.111 58.200 -0.002 0.000 0.999 288 S CB -0.106 63.093 63.200 -0.003 0.000 0.844 288 S HN 0.321 nan 8.310 nan 0.000 0.459 289 R N 0.859 121.358 120.500 -0.001 0.000 2.092 289 R HA -0.042 4.298 4.340 0.000 0.000 0.231 289 R C 1.827 178.127 176.300 0.001 0.000 1.119 289 R CA 1.454 57.554 56.100 -0.000 0.000 0.970 289 R CB -0.772 29.527 30.300 -0.001 0.000 0.864 289 R HN 0.461 nan 8.270 nan 0.000 0.440 290 D N 0.899 121.299 120.400 0.001 0.000 2.104 290 D HA -0.159 4.481 4.640 0.000 0.000 0.194 290 D C 1.791 178.094 176.300 0.005 0.000 0.994 290 D CA 1.197 55.199 54.000 0.003 0.000 0.830 290 D CB -0.107 40.694 40.800 0.002 0.000 0.959 290 D HN 0.160 nan 8.370 nan 0.000 0.452 291 K N 0.474 120.876 120.400 0.004 0.000 2.057 291 K HA -0.105 4.215 4.320 0.000 0.000 0.207 291 K C 2.013 178.617 176.600 0.007 0.000 1.049 291 K CA 1.249 57.539 56.287 0.005 0.000 0.931 291 K CB -0.028 32.474 32.500 0.003 0.000 0.714 291 K HN 0.023 nan 8.250 nan 0.000 0.440 292 A N 1.317 124.140 122.820 0.005 0.000 1.902 292 A HA -0.168 4.152 4.320 0.000 0.000 0.217 292 A C 1.882 179.470 177.584 0.006 0.000 1.181 292 A CA 1.581 53.621 52.037 0.005 0.000 0.623 292 A CB -0.304 18.698 19.000 0.003 0.000 0.818 292 A HN 0.276 nan 8.150 nan 0.000 0.443 293 K N -1.603 118.801 120.400 0.006 0.000 2.148 293 K HA -0.102 4.218 4.320 0.000 0.000 0.204 293 K C 2.022 178.630 176.600 0.013 0.000 1.050 293 K CA 1.529 57.820 56.287 0.007 0.000 0.942 293 K CB -0.210 32.294 32.500 0.006 0.000 0.724 293 K HN 0.458 nan 8.250 nan 0.000 0.446 294 M N 1.194 120.804 119.600 0.016 0.000 2.099 294 M HA -0.117 4.363 4.480 0.000 0.000 0.262 294 M C 2.007 178.326 176.300 0.031 0.000 1.067 294 M CA 1.511 56.827 55.300 0.025 0.000 1.124 294 M CB -0.217 32.395 32.600 0.020 0.000 1.353 294 M HN -0.067 nan 8.290 nan 0.000 0.410 295 R N -0.337 120.176 120.500 0.022 0.000 2.117 295 R HA -0.233 4.107 4.340 0.000 0.000 0.243 295 R C 2.048 178.362 176.300 0.024 0.000 1.143 295 R CA 2.074 58.187 56.100 0.022 0.000 0.968 295 R CB -0.577 29.731 30.300 0.013 0.000 0.863 295 R HN 0.552 nan 8.270 nan 0.000 0.444 296 N N 0.402 119.111 118.700 0.016 0.000 2.084 296 N HA -0.139 4.601 4.740 0.000 0.000 0.190 296 N C 1.844 177.359 175.510 0.009 0.000 1.030 296 N CA 1.510 54.565 53.050 0.008 0.000 0.849 296 N CB -0.203 38.285 38.487 0.001 0.000 1.012 296 N HN 0.222 nan 8.380 nan 0.000 0.423 297 L N 0.346 121.582 121.223 0.022 0.000 2.042 297 L HA -0.149 4.191 4.340 0.000 0.000 0.210 297 L C 2.204 179.142 176.870 0.113 0.000 1.076 297 L CA 1.345 56.205 54.840 0.032 0.000 0.749 297 L CB -0.536 41.570 42.059 0.077 0.000 0.893 297 L HN 0.341 nan 8.230 nan 0.000 0.432 298 E N -0.442 119.837 120.200 0.131 0.000 2.077 298 E HA -0.188 4.162 4.350 0.000 0.000 0.193 298 E C 2.103 178.769 176.600 0.109 0.000 0.989 298 E CA 1.780 58.271 56.400 0.151 0.000 0.800 298 E CB -0.183 29.563 29.700 0.076 0.000 0.746 298 E HN 0.444 nan 8.360 nan 0.000 0.452 299 T N 1.294 115.880 114.554 0.053 0.000 2.788 299 T HA -0.185 4.165 4.350 0.000 0.000 0.268 299 T C 1.835 176.543 174.700 0.014 0.000 1.044 299 T CA 1.212 63.330 62.100 0.030 0.000 1.139 299 T CB -0.144 68.732 68.868 0.013 0.000 0.867 299 T HN 0.196 nan 8.240 nan 0.000 0.454 300 Q N -0.221 119.567 119.800 -0.020 0.000 2.079 300 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 300 Q C 2.284 178.230 176.000 -0.089 0.000 0.974 300 Q CA 1.093 56.847 55.803 -0.082 0.000 0.840 300 Q CB -0.143 28.502 28.738 -0.156 0.000 0.898 300 Q HN 0.619 nan 8.270 nan 0.000 0.430 301 H N 0.186 119.255 119.070 -0.000 0.000 2.423 301 H HA -0.063 4.493 4.556 0.000 0.000 0.297 301 H C 2.031 177.358 175.328 -0.000 0.000 1.075 301 H CA 1.274 57.322 56.048 -0.000 0.000 1.342 301 H CB 0.243 30.004 29.762 -0.000 0.000 1.395 301 H HN 0.013 nan 8.280 nan 0.000 0.530 302 K N 0.951 121.422 120.400 0.117 0.000 2.097 302 K HA -0.068 4.252 4.320 0.000 0.000 0.206 302 K C 2.163 178.786 176.600 0.039 0.000 1.049 302 K CA 0.735 57.061 56.287 0.065 0.000 0.933 302 K CB -0.426 32.101 32.500 0.046 0.000 0.717 302 K HN -0.009 nan 8.250 nan 0.000 0.442 303 V N 1.023 120.952 119.914 0.024 0.000 2.343 303 V HA -0.233 3.887 4.120 0.000 0.000 0.247 303 V C 2.248 178.349 176.094 0.012 0.000 1.051 303 V CA 1.732 64.037 62.300 0.009 0.000 1.036 303 V CB -0.427 31.393 31.823 -0.006 0.000 0.654 303 V HN 0.272 nan 8.190 nan 0.000 0.451 304 L N -0.181 121.052 121.223 0.016 0.000 2.046 304 L HA -0.207 4.133 4.340 0.000 0.000 0.208 304 L C 2.609 179.497 176.870 0.030 0.000 1.077 304 L CA 2.016 56.868 54.840 0.021 0.000 0.747 304 L CB -0.559 41.519 42.059 0.032 0.000 0.896 304 L HN 0.448 nan 8.230 nan 0.000 0.432 305 E N 0.692 120.917 120.200 0.041 0.000 2.047 305 E HA -0.209 4.141 4.350 0.000 0.000 0.191 305 E C 2.375 178.987 176.600 0.021 0.000 0.987 305 E CA 1.030 57.450 56.400 0.033 0.000 0.799 305 E CB -0.008 29.714 29.700 0.037 0.000 0.752 305 E HN 0.445 nan 8.360 nan 0.000 0.449 306 L N 0.435 121.670 121.223 0.019 0.000 2.093 306 L HA -0.135 4.205 4.340 0.000 0.000 0.208 306 L C 2.619 179.495 176.870 0.010 0.000 1.085 306 L CA 1.344 56.191 54.840 0.013 0.000 0.755 306 L CB -0.369 41.697 42.059 0.012 0.000 0.904 306 L HN 0.203 nan 8.230 nan 0.000 0.435 307 T N -0.192 114.368 114.554 0.010 0.000 2.777 307 T HA -0.128 4.222 4.350 0.000 0.000 0.266 307 T C 2.025 176.730 174.700 0.008 0.000 1.040 307 T CA 1.243 63.347 62.100 0.007 0.000 1.141 307 T CB -0.145 68.726 68.868 0.005 0.000 0.868 307 T HN 0.438 nan 8.240 nan 0.000 0.444 308 A N 1.492 124.318 122.820 0.011 0.000 1.877 308 A HA -0.123 4.197 4.320 0.000 0.000 0.216 308 A C 2.182 179.771 177.584 0.008 0.000 1.186 308 A CA 2.012 54.055 52.037 0.010 0.000 0.620 308 A CB -0.617 18.390 19.000 0.013 0.000 0.822 308 A HN 0.485 nan 8.150 nan 0.000 0.443 309 E N 0.624 120.830 120.200 0.009 0.000 2.153 309 E HA -0.191 4.159 4.350 0.000 0.000 0.194 309 E C 1.896 178.499 176.600 0.006 0.000 0.988 309 E CA 1.479 57.883 56.400 0.007 0.000 0.811 309 E CB -0.357 29.347 29.700 0.007 0.000 0.746 309 E HN 0.668 nan 8.360 nan 0.000 0.466 310 N N 0.332 119.036 118.700 0.006 0.000 2.142 310 N HA -0.182 4.558 4.740 0.000 0.000 0.186 310 N C 1.451 176.963 175.510 0.004 0.000 1.023 310 N CA 1.432 54.485 53.050 0.004 0.000 0.852 310 N CB 0.007 38.496 38.487 0.004 0.000 0.998 310 N HN 0.313 nan 8.380 nan 0.000 0.424 311 E N 0.488 120.691 120.200 0.004 0.000 2.077 311 E HA -0.174 4.176 4.350 0.000 0.000 0.193 311 E C 2.204 178.806 176.600 0.004 0.000 0.989 311 E CA 0.648 57.051 56.400 0.004 0.000 0.800 311 E CB -0.103 29.599 29.700 0.004 0.000 0.746 311 E HN 0.332 nan 8.360 nan 0.000 0.452 312 R N 1.039 121.541 120.500 0.005 0.000 2.073 312 R HA -0.132 4.208 4.340 0.000 0.000 0.234 312 R C 2.326 178.628 176.300 0.004 0.000 1.134 312 R CA 1.058 57.160 56.100 0.004 0.000 0.952 312 R CB -0.200 30.103 30.300 0.005 0.000 0.850 312 R HN 0.159 nan 8.270 nan 0.000 0.433 313 L N 0.541 121.767 121.223 0.004 0.000 2.046 313 L HA -0.193 4.147 4.340 0.000 0.000 0.208 313 L C 2.743 179.615 176.870 0.003 0.000 1.077 313 L CA 1.466 56.308 54.840 0.003 0.000 0.747 313 L CB -0.405 41.655 42.059 0.003 0.000 0.896 313 L HN 0.351 nan 8.230 nan 0.000 0.432 314 Q N -0.017 119.785 119.800 0.003 0.000 2.050 314 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 314 Q C 2.254 178.256 176.000 0.003 0.000 0.980 314 Q CA 1.622 57.427 55.803 0.003 0.000 0.840 314 Q CB -0.020 28.719 28.738 0.003 0.000 0.898 314 Q HN 0.451 nan 8.270 nan 0.000 0.424 315 K N 0.443 120.845 120.400 0.004 0.000 2.057 315 K HA -0.192 4.128 4.320 0.000 0.000 0.207 315 K C 2.064 178.667 176.600 0.004 0.000 1.049 315 K CA 1.185 57.474 56.287 0.004 0.000 0.931 315 K CB -0.071 32.431 32.500 0.004 0.000 0.714 315 K HN -0.093 nan 8.250 nan 0.000 0.440 316 K N 1.150 121.552 120.400 0.004 0.000 2.026 316 K HA -0.102 4.218 4.320 0.000 0.000 0.208 316 K C 1.847 178.449 176.600 0.004 0.000 1.048 316 K CA 1.098 57.388 56.287 0.004 0.000 0.929 316 K CB -0.350 32.153 32.500 0.004 0.000 0.713 316 K HN -0.093 nan 8.250 nan 0.000 0.439 317 V N 0.852 120.768 119.914 0.004 0.000 2.343 317 V HA -0.215 3.905 4.120 0.000 0.000 0.247 317 V C 2.313 178.410 176.094 0.004 0.000 1.051 317 V CA 2.202 64.504 62.300 0.003 0.000 1.036 317 V CB -0.505 31.320 31.823 0.003 0.000 0.654 317 V HN 0.445 nan 8.190 nan 0.000 0.451 318 E N -0.033 120.170 120.200 0.004 0.000 2.072 318 E HA -0.226 4.124 4.350 0.000 0.000 0.191 318 E C 2.274 178.878 176.600 0.006 0.000 0.985 318 E CA 1.419 57.822 56.400 0.005 0.000 0.801 318 E CB -0.412 29.291 29.700 0.004 0.000 0.750 318 E HN 0.527 nan 8.360 nan 0.000 0.452 319 Q N 0.311 120.115 119.800 0.006 0.000 2.050 319 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 319 Q C 2.300 178.305 176.000 0.008 0.000 0.980 319 Q CA 1.607 57.415 55.803 0.007 0.000 0.840 319 Q CB -0.318 28.424 28.738 0.006 0.000 0.898 319 Q HN 0.433 nan 8.270 nan 0.000 0.424 320 L N 0.313 121.541 121.223 0.007 0.000 2.093 320 L HA -0.147 4.193 4.340 0.000 0.000 0.208 320 L C 2.597 179.473 176.870 0.009 0.000 1.085 320 L CA 1.126 55.971 54.840 0.008 0.000 0.755 320 L CB -0.405 41.658 42.059 0.006 0.000 0.904 320 L HN 0.117 nan 8.230 nan 0.000 0.435 321 S N -0.206 115.498 115.700 0.008 0.000 2.368 321 S HA -0.164 4.306 4.470 0.000 0.000 0.225 321 S C 2.040 176.646 174.600 0.011 0.000 1.030 321 S CA 1.216 59.420 58.200 0.008 0.000 0.999 321 S CB -0.225 62.979 63.200 0.006 0.000 0.844 321 S HN 0.382 nan 8.310 nan 0.000 0.459 322 R N 0.928 121.435 120.500 0.011 0.000 2.092 322 R HA -0.035 4.305 4.340 0.000 0.000 0.231 322 R C 2.469 178.779 176.300 0.017 0.000 1.119 322 R CA 1.199 57.307 56.100 0.013 0.000 0.970 322 R CB -0.240 30.066 30.300 0.011 0.000 0.864 322 R HN 0.518 nan 8.270 nan 0.000 0.440 323 E N 0.843 121.054 120.200 0.017 0.000 2.051 323 E HA -0.216 4.134 4.350 0.000 0.000 0.192 323 E C 1.900 178.518 176.600 0.030 0.000 0.991 323 E CA 1.006 57.419 56.400 0.022 0.000 0.799 323 E CB 0.040 29.752 29.700 0.020 0.000 0.748 323 E HN 0.105 nan 8.360 nan 0.000 0.449 324 L N 0.452 121.690 121.223 0.025 0.000 2.056 324 L HA -0.116 4.224 4.340 0.000 0.000 0.207 324 L C 2.418 179.308 176.870 0.034 0.000 1.078 324 L CA 2.007 56.864 54.840 0.027 0.000 0.749 324 L CB -0.801 41.266 42.059 0.014 0.000 0.901 324 L HN 0.040 nan 8.230 nan 0.000 0.433 325 S N -1.536 114.180 115.700 0.027 0.000 2.370 325 S HA -0.213 4.257 4.470 0.000 0.000 0.226 325 S C 1.925 176.548 174.600 0.038 0.000 1.033 325 S CA 1.959 60.176 58.200 0.028 0.000 1.011 325 S CB -0.445 62.767 63.200 0.020 0.000 0.852 325 S HN 0.665 nan 8.310 nan 0.000 0.457 326 T N 2.436 117.012 114.554 0.036 0.000 2.746 326 T HA -0.052 4.298 4.350 0.000 0.000 0.267 326 T C 1.673 176.409 174.700 0.060 0.000 1.039 326 T CA 1.380 63.503 62.100 0.038 0.000 1.142 326 T CB -0.452 68.433 68.868 0.028 0.000 0.866 326 T HN 0.285 nan 8.240 nan 0.000 0.444 327 L N 1.170 122.442 121.223 0.082 0.000 2.046 327 L HA 0.040 4.380 4.340 0.000 0.000 0.208 327 L C 2.438 179.447 176.870 0.232 0.000 1.077 327 L CA 1.683 56.614 54.840 0.151 0.000 0.747 327 L CB -0.489 41.667 42.059 0.161 0.000 0.896 327 L HN 0.062 nan 8.230 nan 0.000 0.432 328 R N -0.655 119.936 120.500 0.151 0.000 2.096 328 R HA -0.197 4.143 4.340 0.000 0.000 0.235 328 R C 2.144 178.530 176.300 0.143 0.000 1.127 328 R CA 1.499 57.684 56.100 0.140 0.000 0.968 328 R CB -0.516 29.820 30.300 0.060 0.000 0.861 328 R HN 0.486 nan 8.270 nan 0.000 0.440 329 N N 0.747 119.503 118.700 0.094 0.000 2.120 329 N HA -0.137 4.603 4.740 0.000 0.000 0.188 329 N C 1.609 177.157 175.510 0.062 0.000 1.024 329 N CA 1.195 54.283 53.050 0.065 0.000 0.852 329 N CB -0.086 38.424 38.487 0.039 0.000 1.003 329 N HN 0.121 nan 8.380 nan 0.000 0.424 330 L N -1.001 120.256 121.223 0.056 0.000 1.994 330 L HA -0.148 4.192 4.340 0.000 0.000 0.208 330 L C 1.940 178.785 176.870 -0.041 0.000 1.071 330 L CA 1.210 56.036 54.840 -0.023 0.000 0.745 330 L CB -0.625 41.382 42.059 -0.087 0.000 0.892 330 L HN 0.168 nan 8.230 nan 0.000 0.431 331 F N 0.376 120.326 119.950 0.000 0.000 2.126 331 F HA -0.252 4.275 4.527 0.000 0.000 0.299 331 F C 2.675 178.475 175.800 0.000 0.000 1.096 331 F CA 1.643 59.643 58.000 0.000 0.000 1.255 331 F CB -0.305 38.695 39.000 0.000 0.000 0.997 331 F HN -0.010 nan 8.300 nan 0.000 0.479 332 K N -0.004 120.507 120.400 0.186 0.000 2.211 332 K HA -0.205 4.115 4.320 0.000 0.000 0.204 332 K C 1.872 178.508 176.600 0.060 0.000 1.047 332 K CA 1.159 57.508 56.287 0.103 0.000 0.935 332 K CB -0.013 32.532 32.500 0.074 0.000 0.728 332 K HN 0.184 nan 8.250 nan 0.000 0.452 333 Q N 0.539 120.362 119.800 0.038 0.000 2.369 333 Q HA 0.003 4.343 4.340 0.000 0.000 0.206 333 Q C 0.936 176.938 176.000 0.004 0.000 0.963 333 Q CA 0.558 56.367 55.803 0.010 0.000 0.894 333 Q CB -0.114 28.618 28.738 -0.010 0.000 0.965 333 Q HN 0.369 nan 8.270 nan 0.000 0.475 334 L N 0.000 121.229 121.223 0.011 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.845 54.840 0.008 0.000 0.813 334 L CB 0.000 42.073 42.059 0.024 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502