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 3f89_1_A DATA FIRST_RESID 254 DATA SEQUENCE EDLRQQLQQA EEALVAKQEL IDKLKEEAEQ HNIVMETVPV LKAQADIYKA DATA SEQUENCE DFQAERHARE KLVEKKEYLQ EQLEQLQREF NKL 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 254 E HA 0.000 nan 4.350 nan 0.000 0.291 254 E C 0.000 176.600 176.600 0.000 0.000 1.382 254 E CA 0.000 56.400 56.400 0.000 0.000 0.976 254 E CB 0.000 29.700 29.700 0.000 0.000 0.812 255 D N 0.651 121.051 120.400 0.000 0.000 2.380 255 D HA 0.111 4.751 4.640 -0.000 0.000 0.212 255 D C 1.822 178.122 176.300 0.000 0.000 1.021 255 D CA 0.237 54.237 54.000 0.000 0.000 0.884 255 D CB 0.223 41.023 40.800 0.000 0.000 1.001 255 D HN 0.081 nan 8.370 nan 0.000 0.506 256 L N 0.745 121.968 121.223 0.000 0.000 2.351 256 L HA -0.064 4.276 4.340 -0.000 0.000 0.220 256 L C 2.122 178.992 176.870 0.000 0.000 1.127 256 L CA 1.489 56.329 54.840 0.000 0.000 0.786 256 L CB -0.439 41.620 42.059 0.000 0.000 0.914 256 L HN 0.253 nan 8.230 nan 0.000 0.443 257 R N -1.231 119.269 120.500 0.000 0.000 2.316 257 R HA 0.009 4.349 4.340 -0.000 0.000 0.201 257 R C 1.695 177.995 176.300 0.000 0.000 0.888 257 R CA 0.542 56.642 56.100 0.000 0.000 1.041 257 R CB -0.593 29.707 30.300 0.000 0.000 1.115 257 R HN 0.308 nan 8.270 nan 0.000 0.559 258 Q N 0.492 120.292 119.800 0.000 0.000 2.431 258 Q HA 0.035 4.375 4.340 -0.000 0.000 0.210 258 Q C 0.982 176.982 176.000 0.000 0.000 0.958 258 Q CA 0.865 56.668 55.803 0.000 0.000 0.957 258 Q CB 0.389 29.127 28.738 0.000 0.000 1.007 258 Q HN 0.321 nan 8.270 nan 0.000 0.511 259 Q N 0.133 119.933 119.800 0.000 0.000 2.320 259 Q HA 0.190 4.530 4.340 -0.000 0.000 0.201 259 Q C 1.244 177.244 176.000 0.000 0.000 0.910 259 Q CA 0.295 56.098 55.803 0.000 0.000 0.946 259 Q CB 0.065 28.803 28.738 0.000 0.000 1.062 259 Q HN 0.724 nan 8.270 nan 0.000 0.503 260 L N -2.381 118.842 121.223 0.000 0.000 2.270 260 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 260 L C 1.506 178.376 176.870 0.000 0.000 1.104 260 L CA 0.736 55.576 54.840 0.000 0.000 0.804 260 L CB -0.301 41.758 42.059 0.000 0.000 0.937 260 L HN -0.053 nan 8.230 nan 0.000 0.450 261 Q N 0.722 120.522 119.800 0.000 0.000 2.508 261 Q HA -0.200 4.140 4.340 -0.000 0.000 0.214 261 Q C 1.750 177.750 176.000 0.000 0.000 0.979 261 Q CA 1.362 57.165 55.803 0.000 0.000 0.911 261 Q CB -0.018 28.720 28.738 -0.000 0.000 0.969 261 Q HN 0.761 nan 8.270 nan 0.000 0.504 262 Q N -1.472 118.328 119.800 0.000 0.000 2.391 262 Q HA 0.177 4.517 4.340 -0.000 0.000 0.243 262 Q C 1.659 177.659 176.000 0.000 0.000 0.874 262 Q CA 0.454 56.257 55.803 0.000 0.000 0.950 262 Q CB 0.412 29.150 28.738 0.000 0.000 1.103 262 Q HN 0.286 nan 8.270 nan 0.000 0.544 263 A N 0.775 123.595 122.820 0.000 0.000 1.929 263 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 263 A C 1.602 179.186 177.584 0.000 0.000 1.176 263 A CA 1.394 53.432 52.037 0.000 0.000 0.628 263 A CB -0.224 18.776 19.000 0.000 0.000 0.816 263 A HN 0.351 nan 8.150 nan 0.000 0.444 264 E N -0.597 119.603 120.200 0.000 0.000 2.216 264 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 264 E C 1.818 178.418 176.600 -0.000 0.000 0.988 264 E CA 0.816 57.216 56.400 -0.000 0.000 0.834 264 E CB -0.040 29.660 29.700 -0.000 0.000 0.772 264 E HN 0.769 nan 8.360 nan 0.000 0.479 265 E N -0.063 120.137 120.200 0.000 0.000 2.333 265 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 265 E C 1.502 178.102 176.600 0.000 0.000 1.007 265 E CA 0.878 57.279 56.400 0.000 0.000 0.845 265 E CB 0.109 29.809 29.700 0.000 0.000 0.766 265 E HN 0.266 nan 8.360 nan 0.000 0.507 266 A N 0.106 122.926 122.820 0.000 0.000 1.963 266 A HA 0.124 4.444 4.320 -0.000 0.000 0.207 266 A C 1.907 179.492 177.584 0.000 0.000 1.243 266 A CA -0.223 51.815 52.037 0.001 0.000 0.728 266 A CB -0.270 18.730 19.000 0.001 0.000 0.895 266 A HN 0.274 nan 8.150 nan 0.000 0.467 267 L N -0.169 121.054 121.223 0.000 0.000 2.450 267 L HA -0.166 4.174 4.340 -0.000 0.000 0.225 267 L C 2.190 179.060 176.870 -0.000 0.000 1.145 267 L CA 1.235 56.076 54.840 0.000 0.000 0.801 267 L CB 0.016 42.075 42.059 -0.000 0.000 0.924 267 L HN 0.386 nan 8.230 nan 0.000 0.447 268 V N -1.298 118.616 119.914 -0.000 0.000 2.743 268 V HA 0.138 4.258 4.120 -0.000 0.000 0.237 268 V C 2.128 178.222 176.094 -0.000 0.000 1.113 268 V CA 1.008 63.308 62.300 -0.001 0.000 1.141 268 V CB 0.656 32.478 31.823 -0.001 0.000 0.873 268 V HN 0.294 nan 8.190 nan 0.000 0.486 269 A N -0.488 122.332 122.820 -0.000 0.000 2.276 269 A HA -0.079 4.241 4.320 -0.000 0.000 0.205 269 A C 1.781 179.365 177.584 0.001 0.000 1.234 269 A CA 1.580 53.617 52.037 0.000 0.000 0.797 269 A CB -0.402 18.599 19.000 0.001 0.000 0.769 269 A HN 0.466 nan 8.150 nan 0.000 0.491 270 K N -1.577 118.824 120.400 0.000 0.000 2.367 270 K HA 0.195 4.515 4.320 -0.000 0.000 0.198 270 K C 1.794 178.394 176.600 0.000 0.000 1.132 270 K CA 0.627 56.915 56.287 0.001 0.000 0.941 270 K CB 0.026 32.527 32.500 0.001 0.000 1.052 270 K HN 0.316 nan 8.250 nan 0.000 0.507 271 Q N 0.501 120.300 119.800 -0.001 0.000 2.436 271 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 271 Q C 1.229 177.227 176.000 -0.003 0.000 0.965 271 Q CA 0.974 56.776 55.803 -0.002 0.000 0.910 271 Q CB 0.211 28.948 28.738 -0.003 0.000 0.980 271 Q HN 0.227 nan 8.270 nan 0.000 0.491 272 E N -0.216 119.983 120.200 -0.002 0.000 2.017 272 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 272 E C 1.474 178.073 176.600 -0.001 0.000 0.997 272 E CA 1.135 57.534 56.400 -0.002 0.000 0.804 272 E CB -0.120 29.580 29.700 -0.000 0.000 0.757 272 E HN 0.345 nan 8.360 nan 0.000 0.448 273 L N 0.228 121.452 121.223 0.001 0.000 2.056 273 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 273 L C 2.352 179.223 176.870 0.001 0.000 1.078 273 L CA 0.908 55.750 54.840 0.003 0.000 0.749 273 L CB -0.232 41.831 42.059 0.005 0.000 0.901 273 L HN 0.287 nan 8.230 nan 0.000 0.433 274 I N -0.187 120.382 120.570 -0.000 0.000 2.335 274 I HA -0.331 3.839 4.170 -0.000 0.000 0.251 274 I C 1.845 177.958 176.117 -0.008 0.000 1.129 274 I CA 1.255 62.553 61.300 -0.002 0.000 1.402 274 I CB -0.239 37.760 38.000 -0.002 0.000 1.069 274 I HN 0.351 nan 8.210 nan 0.000 0.424 275 D N 0.291 120.685 120.400 -0.010 0.000 2.197 275 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 275 D C 2.006 178.292 176.300 -0.023 0.000 0.963 275 D CA 0.606 54.597 54.000 -0.016 0.000 0.864 275 D CB -0.354 40.438 40.800 -0.013 0.000 1.009 275 D HN 0.084 nan 8.370 nan 0.000 0.479 276 K N 0.946 121.335 120.400 -0.017 0.000 2.520 276 K HA -0.108 4.212 4.320 -0.000 0.000 0.197 276 K C 1.471 178.056 176.600 -0.025 0.000 1.044 276 K CA 0.482 56.758 56.287 -0.019 0.000 0.938 276 K CB 0.023 32.519 32.500 -0.007 0.000 0.767 276 K HN 0.226 nan 8.250 nan 0.000 0.481 277 L N -0.955 120.254 121.223 -0.024 0.000 2.519 277 L HA 0.047 4.387 4.340 -0.000 0.000 0.194 277 L C 2.239 179.077 176.870 -0.052 0.000 1.072 277 L CA 0.099 54.926 54.840 -0.023 0.000 0.845 277 L CB -0.202 41.862 42.059 0.007 0.000 1.138 277 L HN -0.075 nan 8.230 nan 0.000 0.487 278 K N 0.780 121.158 120.400 -0.038 0.000 2.152 278 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 278 K C 1.757 178.317 176.600 -0.067 0.000 1.048 278 K CA 1.485 57.748 56.287 -0.039 0.000 0.933 278 K CB 0.194 32.680 32.500 -0.024 0.000 0.721 278 K HN 0.166 nan 8.250 nan 0.000 0.447 279 E N -0.393 119.760 120.200 -0.078 0.000 2.190 279 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 279 E C 1.553 178.055 176.600 -0.163 0.000 0.978 279 E CA 0.550 56.895 56.400 -0.092 0.000 0.839 279 E CB 0.247 29.909 29.700 -0.063 0.000 0.787 279 E HN 0.284 nan 8.360 nan 0.000 0.473 280 E N 0.629 120.696 120.200 -0.222 0.000 2.051 280 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 280 E C 2.130 178.179 176.600 -0.918 0.000 0.991 280 E CA 0.952 57.075 56.400 -0.460 0.000 0.799 280 E CB -0.166 29.332 29.700 -0.337 0.000 0.748 280 E HN 0.246 nan 8.360 nan 0.000 0.449 281 A N 1.396 123.880 122.820 -0.559 0.000 1.997 281 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 281 A C 1.976 179.478 177.584 -0.136 0.000 1.172 281 A CA 1.603 53.491 52.037 -0.249 0.000 0.645 281 A CB -0.424 18.556 19.000 -0.033 0.000 0.813 281 A HN 0.217 nan 8.150 nan 0.000 0.454 282 E N -0.956 119.156 120.200 -0.145 0.000 2.112 282 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 282 E C 2.162 178.731 176.600 -0.052 0.000 0.979 282 E CA 0.929 57.288 56.400 -0.068 0.000 0.814 282 E CB -0.045 29.622 29.700 -0.055 0.000 0.762 282 E HN 0.782 nan 8.360 nan 0.000 0.460 283 Q N -0.882 118.860 119.800 -0.096 0.000 2.297 283 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 283 Q C 1.661 177.698 176.000 0.062 0.000 0.962 283 Q CA 0.877 56.661 55.803 -0.031 0.000 0.879 283 Q CB 0.013 28.727 28.738 -0.041 0.000 0.947 283 Q HN 0.493 nan 8.270 nan 0.000 0.462 284 H N -0.652 118.418 119.070 0.001 0.000 2.357 284 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 284 H C 1.421 176.749 175.328 0.001 0.000 1.082 284 H CA 1.021 57.069 56.048 0.001 0.000 1.342 284 H CB 0.238 30.000 29.762 0.000 0.000 1.389 284 H HN 0.243 nan 8.280 nan 0.000 0.511 285 N N 0.138 118.909 118.700 0.119 0.000 2.376 285 N HA -0.008 4.732 4.740 -0.000 0.000 0.177 285 N C 1.601 177.136 175.510 0.042 0.000 1.024 285 N CA 0.331 53.419 53.050 0.064 0.000 0.893 285 N CB 0.193 38.706 38.487 0.043 0.000 0.980 285 N HN 0.275 nan 8.380 nan 0.000 0.439 286 I N -0.191 120.400 120.570 0.037 0.000 2.163 286 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 286 I C 1.556 177.690 176.117 0.029 0.000 1.081 286 I CA 0.892 62.207 61.300 0.025 0.000 1.353 286 I CB -0.015 37.995 38.000 0.016 0.000 1.054 286 I HN -0.029 nan 8.210 nan 0.000 0.407 287 V N 0.087 120.025 119.914 0.040 0.000 2.809 287 V HA -0.247 3.873 4.120 -0.000 0.000 0.256 287 V C 2.239 178.350 176.094 0.029 0.000 1.080 287 V CA 1.244 63.565 62.300 0.036 0.000 1.102 287 V CB -0.498 31.352 31.823 0.044 0.000 0.705 287 V HN 0.463 nan 8.190 nan 0.000 0.475 288 M N 0.520 120.141 119.600 0.034 0.000 2.446 288 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 288 M C 1.738 178.048 176.300 0.017 0.000 1.066 288 M CA 1.582 56.897 55.300 0.024 0.000 1.087 288 M CB -0.651 31.967 32.600 0.029 0.000 1.406 288 M HN 0.365 nan 8.290 nan 0.000 0.459 289 E N -1.366 118.845 120.200 0.018 0.000 2.204 289 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 289 E C 1.680 178.287 176.600 0.012 0.000 0.989 289 E CA 1.333 57.741 56.400 0.013 0.000 0.824 289 E CB -0.205 29.502 29.700 0.013 0.000 0.756 289 E HN 0.489 nan 8.360 nan 0.000 0.477 290 T N 0.075 114.637 114.554 0.014 0.000 2.996 290 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 290 T C 1.764 176.470 174.700 0.011 0.000 1.126 290 T CA 1.134 63.242 62.100 0.014 0.000 1.103 290 T CB -0.093 68.784 68.868 0.014 0.000 0.870 290 T HN 0.208 nan 8.240 nan 0.000 0.528 291 V N -0.371 119.548 119.914 0.008 0.000 2.492 291 V HA 0.251 4.371 4.120 -0.000 0.000 0.241 291 V C -0.784 175.312 176.094 0.003 0.000 1.041 291 V CA 0.226 62.529 62.300 0.006 0.000 1.057 291 V CB -1.400 30.425 31.823 0.003 0.000 0.711 291 V HN 0.220 nan 8.190 nan 0.000 0.468 292 P HA -0.045 nan 4.420 nan 0.000 0.221 292 P C 2.049 179.346 177.300 -0.005 0.000 1.150 292 P CA 2.192 65.291 63.100 -0.003 0.000 0.800 292 P CB -0.363 31.335 31.700 -0.003 0.000 0.787 293 V N -2.891 117.023 119.914 0.000 0.000 2.244 293 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 293 V C 2.153 178.251 176.094 0.007 0.000 1.042 293 V CA 1.512 63.813 62.300 0.001 0.000 1.006 293 V CB -1.903 29.925 31.823 0.009 0.000 0.641 293 V HN -0.098 nan 8.190 nan 0.000 0.446 294 L N 0.498 121.732 121.223 0.017 0.000 2.013 294 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 294 L C 2.727 179.608 176.870 0.019 0.000 1.073 294 L CA 2.284 57.141 54.840 0.027 0.000 0.753 294 L CB -1.293 40.779 42.059 0.023 0.000 0.890 294 L HN 0.459 nan 8.230 nan 0.000 0.432 295 K N -0.957 119.447 120.400 0.006 0.000 2.044 295 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 295 K C 2.036 178.630 176.600 -0.011 0.000 1.049 295 K CA 1.564 57.851 56.287 -0.000 0.000 0.927 295 K CB -0.138 32.360 32.500 -0.004 0.000 0.713 295 K HN 0.338 nan 8.250 nan 0.000 0.443 296 A N 1.045 123.850 122.820 -0.024 0.000 1.877 296 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 296 A C 2.016 179.542 177.584 -0.097 0.000 1.186 296 A CA 1.616 53.619 52.037 -0.056 0.000 0.620 296 A CB -0.520 18.444 19.000 -0.061 0.000 0.822 296 A HN 0.460 nan 8.150 nan 0.000 0.443 297 Q N -0.673 119.086 119.800 -0.068 0.000 2.079 297 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 297 Q C 2.479 178.523 176.000 0.072 0.000 0.974 297 Q CA 1.166 56.930 55.803 -0.065 0.000 0.840 297 Q CB -0.412 28.411 28.738 0.141 0.000 0.898 297 Q HN 0.673 nan 8.270 nan 0.000 0.430 298 A N 2.416 125.278 122.820 0.069 0.000 1.849 298 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 298 A C 1.690 179.305 177.584 0.053 0.000 1.202 298 A CA 2.207 54.286 52.037 0.070 0.000 0.629 298 A CB -0.789 18.232 19.000 0.035 0.000 0.834 298 A HN 0.558 nan 8.150 nan 0.000 0.447 299 D N -0.820 119.588 120.400 0.013 0.000 2.289 299 D HA -0.031 4.609 4.640 -0.000 0.000 0.207 299 D C 1.486 177.786 176.300 -0.001 0.000 0.966 299 D CA 0.467 54.475 54.000 0.012 0.000 0.868 299 D CB -0.226 40.577 40.800 0.005 0.000 0.943 299 D HN 0.349 nan 8.370 nan 0.000 0.514 300 I N -0.004 120.529 120.570 -0.063 0.000 2.333 300 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 300 I C 1.855 177.931 176.117 -0.070 0.000 1.106 300 I CA 1.003 62.231 61.300 -0.120 0.000 1.411 300 I CB -1.075 36.779 38.000 -0.244 0.000 1.082 300 I HN 0.070 nan 8.210 nan 0.000 0.420 301 Y N 1.188 121.510 120.300 0.037 0.000 2.421 301 Y HA -0.199 4.351 4.550 -0.000 0.000 0.292 301 Y C 2.666 178.621 175.900 0.091 0.000 1.136 301 Y CA 0.889 59.021 58.100 0.054 0.000 1.255 301 Y CB -0.068 38.411 38.460 0.031 0.000 0.991 301 Y HN 0.156 nan 8.280 nan 0.000 0.552 302 K N 0.781 121.307 120.400 0.211 0.000 2.057 302 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 302 K C 2.294 179.041 176.600 0.245 0.000 1.050 302 K CA 1.079 57.484 56.287 0.196 0.000 0.935 302 K CB -0.258 32.306 32.500 0.107 0.000 0.715 302 K HN 0.193 nan 8.250 nan 0.000 0.439 303 A N 1.699 124.607 122.820 0.147 0.000 1.908 303 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 303 A C 1.629 179.282 177.584 0.115 0.000 1.181 303 A CA 2.089 54.188 52.037 0.103 0.000 0.627 303 A CB -0.647 18.379 19.000 0.044 0.000 0.818 303 A HN 0.438 nan 8.150 nan 0.000 0.445 304 D N -1.156 119.335 120.400 0.151 0.000 2.178 304 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 304 D C 1.575 177.975 176.300 0.167 0.000 0.974 304 D CA 1.244 55.336 54.000 0.152 0.000 0.841 304 D CB -0.445 40.482 40.800 0.213 0.000 0.953 304 D HN 0.573 nan 8.370 nan 0.000 0.478 305 F N 1.395 121.395 119.950 0.083 0.000 2.146 305 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 305 F C 2.211 178.043 175.800 0.054 0.000 1.096 305 F CA 1.293 59.330 58.000 0.061 0.000 1.275 305 F CB -0.081 38.953 39.000 0.056 0.000 1.008 305 F HN -0.140 nan 8.300 nan 0.000 0.480 306 Q N 0.420 120.171 119.800 -0.082 0.000 2.079 306 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 306 Q C 2.500 178.424 176.000 -0.127 0.000 0.974 306 Q CA 1.496 57.191 55.803 -0.179 0.000 0.840 306 Q CB -0.451 28.299 28.738 0.021 0.000 0.898 306 Q HN 0.566 nan 8.270 nan 0.000 0.430 307 A N 0.631 123.420 122.820 -0.051 0.000 1.930 307 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 307 A C 1.880 179.456 177.584 -0.014 0.000 1.175 307 A CA 1.619 53.641 52.037 -0.023 0.000 0.627 307 A CB -0.330 18.665 19.000 -0.009 0.000 0.815 307 A HN 0.236 nan 8.150 nan 0.000 0.443 308 E N -0.412 119.756 120.200 -0.054 0.000 2.107 308 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 308 E C 2.203 178.737 176.600 -0.110 0.000 0.982 308 E CA 0.798 57.166 56.400 -0.053 0.000 0.809 308 E CB -0.189 29.495 29.700 -0.026 0.000 0.756 308 E HN 0.472 nan 8.360 nan 0.000 0.459 309 R N -0.656 119.693 120.500 -0.252 0.000 2.105 309 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 309 R C 1.973 178.197 176.300 -0.126 0.000 1.135 309 R CA 1.851 57.783 56.100 -0.279 0.000 0.967 309 R CB -0.343 29.628 30.300 -0.548 0.000 0.861 309 R HN 0.355 nan 8.270 nan 0.000 0.442 310 H N -0.506 118.472 119.070 -0.154 0.000 2.428 310 H HA 0.072 4.628 4.556 -0.000 0.000 0.296 310 H C 1.692 176.980 175.328 -0.068 0.000 1.062 310 H CA 1.611 57.602 56.048 -0.095 0.000 1.350 310 H CB 0.119 29.835 29.762 -0.077 0.000 1.403 310 H HN 0.316 nan 8.280 nan 0.000 0.533 311 A N 0.587 123.430 122.820 0.038 0.000 1.970 311 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 311 A C 2.352 179.907 177.584 -0.048 0.000 1.170 311 A CA 1.004 53.044 52.037 0.006 0.000 0.645 311 A CB -0.475 18.540 19.000 0.026 0.000 0.816 311 A HN 0.427 nan 8.150 nan 0.000 0.447 312 R N -0.197 120.267 120.500 -0.060 0.000 2.080 312 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 312 R C 2.218 178.469 176.300 -0.082 0.000 1.137 312 R CA 1.715 57.778 56.100 -0.061 0.000 0.943 312 R CB -0.317 29.944 30.300 -0.066 0.000 0.846 312 R HN 0.587 nan 8.270 nan 0.000 0.431 313 E N 0.976 121.100 120.200 -0.127 0.000 2.035 313 E HA -0.256 4.094 4.350 -0.000 0.000 0.204 313 E C 1.781 178.290 176.600 -0.152 0.000 1.025 313 E CA 1.676 57.980 56.400 -0.160 0.000 0.835 313 E CB -0.067 29.476 29.700 -0.263 0.000 0.764 313 E HN 0.189 nan 8.360 nan 0.000 0.457 314 K N 0.271 120.555 120.400 -0.193 0.000 2.089 314 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 314 K C 2.457 179.018 176.600 -0.065 0.000 1.048 314 K CA 0.986 57.195 56.287 -0.130 0.000 0.926 314 K CB -0.554 31.883 32.500 -0.105 0.000 0.714 314 K HN 0.275 nan 8.250 nan 0.000 0.448 315 L N 0.420 121.613 121.223 -0.050 0.000 2.093 315 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 315 L C 2.385 179.248 176.870 -0.013 0.000 1.085 315 L CA 0.501 55.329 54.840 -0.021 0.000 0.755 315 L CB -0.288 41.761 42.059 -0.016 0.000 0.904 315 L HN -0.109 nan 8.230 nan 0.000 0.435 316 V N -0.226 119.672 119.914 -0.027 0.000 2.490 316 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 316 V C 2.321 178.414 176.094 -0.002 0.000 1.061 316 V CA 1.623 63.914 62.300 -0.016 0.000 1.064 316 V CB -0.390 31.418 31.823 -0.026 0.000 0.670 316 V HN 0.468 nan 8.190 nan 0.000 0.461 317 E N -0.016 120.176 120.200 -0.013 0.000 2.028 317 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 317 E C 2.250 178.890 176.600 0.067 0.000 0.988 317 E CA 1.385 57.788 56.400 0.004 0.000 0.799 317 E CB -0.163 29.512 29.700 -0.042 0.000 0.755 317 E HN 0.355 nan 8.360 nan 0.000 0.447 318 K N 1.746 122.184 120.400 0.063 0.000 2.063 318 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 318 K C 2.026 178.703 176.600 0.130 0.000 1.048 318 K CA 1.325 57.700 56.287 0.146 0.000 0.928 318 K CB -0.055 32.499 32.500 0.090 0.000 0.713 318 K HN -0.132 nan 8.250 nan 0.000 0.442 319 K N 0.912 121.349 120.400 0.062 0.000 2.152 319 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 319 K C 1.643 178.261 176.600 0.030 0.000 1.048 319 K CA 2.037 58.343 56.287 0.032 0.000 0.933 319 K CB -0.002 32.506 32.500 0.014 0.000 0.721 319 K HN 0.584 nan 8.250 nan 0.000 0.447 320 E N -1.358 118.874 120.200 0.054 0.000 2.364 320 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 320 E C 1.758 178.405 176.600 0.077 0.000 0.990 320 E CA 0.051 56.479 56.400 0.046 0.000 0.886 320 E CB -0.557 29.166 29.700 0.038 0.000 0.866 320 E HN 0.369 nan 8.360 nan 0.000 0.493 321 Y N 0.892 121.182 120.300 -0.015 0.000 2.583 321 Y HA 0.141 4.691 4.550 -0.000 0.000 0.293 321 Y C 1.475 177.368 175.900 -0.012 0.000 1.157 321 Y CA 0.317 58.410 58.100 -0.013 0.000 1.315 321 Y CB 0.293 38.745 38.460 -0.014 0.000 1.021 321 Y HN 0.091 nan 8.280 nan 0.000 0.536 322 L N 0.454 121.582 121.223 -0.159 0.000 2.463 322 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 322 L C 2.251 179.031 176.870 -0.150 0.000 1.088 322 L CA 1.224 55.931 54.840 -0.221 0.000 0.849 322 L CB -0.310 41.695 42.059 -0.090 0.000 1.012 322 L HN 0.486 nan 8.230 nan 0.000 0.468 323 Q N -2.080 117.667 119.800 -0.089 0.000 2.402 323 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 323 Q C 1.212 177.174 176.000 -0.064 0.000 0.919 323 Q CA 0.398 56.163 55.803 -0.065 0.000 0.923 323 Q CB -0.136 28.580 28.738 -0.035 0.000 1.048 323 Q HN 0.359 nan 8.270 nan 0.000 0.515 324 E N 1.263 121.418 120.200 -0.075 0.000 2.358 324 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 324 E C 1.571 178.116 176.600 -0.092 0.000 1.010 324 E CA 0.737 57.102 56.400 -0.059 0.000 0.856 324 E CB 0.271 29.957 29.700 -0.024 0.000 0.795 324 E HN 0.572 nan 8.360 nan 0.000 0.504 325 Q N -0.184 119.523 119.800 -0.155 0.000 2.297 325 Q HA 0.133 4.473 4.340 -0.000 0.000 0.203 325 Q C 2.195 178.134 176.000 -0.102 0.000 0.931 325 Q CA 0.097 55.810 55.803 -0.150 0.000 0.885 325 Q CB 0.369 28.962 28.738 -0.241 0.000 0.991 325 Q HN 0.186 nan 8.270 nan 0.000 0.498 326 L N 0.692 121.856 121.223 -0.098 0.000 2.376 326 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 326 L C 1.572 178.410 176.870 -0.054 0.000 1.133 326 L CA 1.023 55.818 54.840 -0.076 0.000 0.816 326 L CB 0.127 42.142 42.059 -0.073 0.000 0.933 326 L HN 0.299 nan 8.230 nan 0.000 0.449 327 E N -0.445 119.728 120.200 -0.044 0.000 2.035 327 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 327 E C 1.909 178.502 176.600 -0.012 0.000 0.966 327 E CA 0.979 57.364 56.400 -0.025 0.000 0.823 327 E CB 0.017 29.705 29.700 -0.020 0.000 0.791 327 E HN 0.455 nan 8.360 nan 0.000 0.459 328 Q N 0.807 120.598 119.800 -0.015 0.000 2.291 328 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 328 Q C 1.854 177.858 176.000 0.007 0.000 0.976 328 Q CA 1.149 56.950 55.803 -0.003 0.000 0.875 328 Q CB -0.248 28.486 28.738 -0.007 0.000 0.927 328 Q HN 0.202 nan 8.270 nan 0.000 0.450 329 L N -0.114 121.108 121.223 -0.001 0.000 2.131 329 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 329 L C 2.259 179.163 176.870 0.056 0.000 1.087 329 L CA 1.726 56.577 54.840 0.019 0.000 0.767 329 L CB -0.401 41.654 42.059 -0.007 0.000 0.917 329 L HN 0.275 nan 8.230 nan 0.000 0.441 330 Q N -0.456 119.362 119.800 0.029 0.000 2.297 330 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 330 Q C 2.132 178.190 176.000 0.096 0.000 0.962 330 Q CA 1.158 56.997 55.803 0.060 0.000 0.879 330 Q CB 0.052 28.789 28.738 -0.001 0.000 0.947 330 Q HN 0.605 nan 8.270 nan 0.000 0.462 331 R N -0.144 120.391 120.500 0.058 0.000 2.148 331 R HA -0.104 4.236 4.340 -0.000 0.000 0.227 331 R C 1.204 177.539 176.300 0.057 0.000 1.103 331 R CA 1.515 57.645 56.100 0.049 0.000 0.983 331 R CB -0.043 30.273 30.300 0.027 0.000 0.874 331 R HN 0.220 nan 8.270 nan 0.000 0.451 332 E N -0.063 120.180 120.200 0.073 0.000 2.190 332 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 332 E C 1.360 178.007 176.600 0.078 0.000 0.978 332 E CA 0.475 56.911 56.400 0.060 0.000 0.839 332 E CB -0.069 29.663 29.700 0.053 0.000 0.787 332 E HN 0.276 nan 8.360 nan 0.000 0.473 333 F N 2.015 121.958 119.950 -0.010 0.000 2.365 333 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 333 F C 1.659 177.454 175.800 -0.008 0.000 1.090 333 F CA 0.838 58.833 58.000 -0.010 0.000 1.408 333 F CB 0.253 39.247 39.000 -0.011 0.000 1.060 333 F HN -0.070 nan 8.300 nan 0.000 0.534 334 N N 0.355 119.141 118.700 0.143 0.000 2.463 334 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 334 N C 1.793 177.304 175.510 0.002 0.000 1.078 334 N CA 0.318 53.414 53.050 0.076 0.000 0.902 334 N CB -0.249 38.285 38.487 0.078 0.000 0.970 334 N HN 0.264 nan 8.380 nan 0.000 0.451 335 K N 1.452 121.838 120.400 -0.023 0.000 2.504 335 K HA -0.059 4.261 4.320 -0.000 0.000 0.195 335 K C 0.129 176.670 176.600 -0.098 0.000 1.036 335 K CA 0.132 56.390 56.287 -0.048 0.000 0.984 335 K CB 0.048 32.524 32.500 -0.040 0.000 0.788 335 K HN -0.033 nan 8.250 nan 0.000 0.488 336 L N 0.000 121.125 121.223 -0.164 0.000 2.949 336 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 336 L CA 0.000 54.680 54.840 -0.266 0.000 0.813 336 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502