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 1xb0_1_C DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHCG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGCKYLLEEK GHEYINNIHL T 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 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.594 175.510 0.140 0.000 1.280 255 N CA 0.000 53.143 53.050 0.155 0.000 0.885 255 N CB 0.000 38.541 38.487 0.090 0.000 1.341 256 L N 4.445 125.691 121.223 0.037 0.000 2.319 256 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 256 L C -1.919 174.824 176.870 -0.211 0.000 1.099 256 L CA -1.380 53.429 54.840 -0.051 0.000 0.828 256 L CB 0.202 42.248 42.059 -0.021 0.000 1.150 256 L HN 0.245 nan 8.230 nan 0.000 0.442 257 P HA 0.080 nan 4.420 nan 0.000 0.269 257 P C 0.216 177.387 177.300 -0.215 0.000 1.215 257 P CA -0.273 62.463 63.100 -0.606 0.000 0.780 257 P CB 0.788 32.209 31.700 -0.466 0.000 0.898 258 R N 1.023 121.430 120.500 -0.156 0.000 2.189 258 R HA -0.035 4.304 4.340 -0.000 0.000 0.223 258 R C 0.930 177.232 176.300 0.004 0.000 1.092 258 R CA 0.933 57.005 56.100 -0.045 0.000 0.989 258 R CB -0.145 30.144 30.300 -0.019 0.000 0.876 258 R HN 0.606 nan 8.270 nan 0.000 0.457 259 N N 0.148 118.872 118.700 0.040 0.000 2.707 259 N HA 0.131 4.871 4.740 -0.000 0.000 0.249 259 N C -2.139 173.404 175.510 0.055 0.000 1.299 259 N CA -1.315 51.761 53.050 0.044 0.000 0.769 259 N CB 1.299 39.825 38.487 0.065 0.000 1.236 259 N HN -0.179 nan 8.380 nan 0.000 0.524 260 P HA -0.181 nan 4.420 nan 0.000 0.219 260 P C 1.204 178.465 177.300 -0.065 0.000 1.146 260 P CA 1.188 64.294 63.100 0.009 0.000 0.808 260 P CB 0.177 31.872 31.700 -0.010 0.000 0.779 261 S N -1.946 113.696 115.700 -0.096 0.000 2.507 261 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 261 S C 1.538 176.005 174.600 -0.221 0.000 0.988 261 S CA 0.579 58.694 58.200 -0.142 0.000 0.944 261 S CB -0.772 62.347 63.200 -0.136 0.000 0.762 261 S HN -0.032 nan 8.310 nan 0.000 0.526 262 M N 1.590 121.032 119.600 -0.262 0.000 2.576 262 M HA 0.260 4.740 4.480 -0.000 0.000 0.322 262 M C 0.952 176.907 176.300 -0.575 0.000 1.184 262 M CA 0.156 55.231 55.300 -0.376 0.000 0.967 262 M CB -0.574 31.720 32.600 -0.511 0.000 1.372 262 M HN 0.247 nan 8.290 nan 0.000 0.509 263 T N 0.236 114.449 114.554 -0.569 0.000 2.867 263 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 263 T C 1.149 175.436 174.700 -0.687 0.000 1.057 263 T CA 1.033 62.580 62.100 -0.922 0.000 1.136 263 T CB -0.036 68.622 68.868 -0.350 0.000 0.874 263 T HN 0.564 nan 8.240 nan 0.000 0.466 264 G N -0.725 107.849 108.800 -0.378 0.000 2.444 264 G HA2 0.366 4.326 3.960 -0.000 0.000 0.268 264 G HA3 0.366 4.326 3.960 -0.000 0.000 0.268 264 G C 0.254 175.065 174.900 -0.147 0.000 1.203 264 G CA -0.577 44.403 45.100 -0.201 0.000 0.835 264 G HN 0.206 nan 8.290 nan 0.000 0.543 265 Y N 1.403 121.617 120.300 -0.143 0.000 2.097 265 Y HA -0.201 4.348 4.550 -0.000 0.000 0.282 265 Y C 2.587 178.451 175.900 -0.059 0.000 1.152 265 Y CA 2.543 60.593 58.100 -0.083 0.000 1.136 265 Y CB -0.038 38.403 38.460 -0.033 0.000 0.975 265 Y HN 0.610 nan 8.280 nan 0.000 0.498 266 E N 0.366 120.477 120.200 -0.149 0.000 2.085 266 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 266 E C 2.386 178.864 176.600 -0.203 0.000 0.994 266 E CA 1.438 57.709 56.400 -0.215 0.000 0.801 266 E CB -0.665 28.997 29.700 -0.064 0.000 0.743 266 E HN 0.560 nan 8.360 nan 0.000 0.453 267 A N 0.890 123.608 122.820 -0.170 0.000 1.940 267 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 267 A C 2.033 179.504 177.584 -0.188 0.000 1.176 267 A CA 1.631 53.563 52.037 -0.173 0.000 0.631 267 A CB -0.330 18.555 19.000 -0.191 0.000 0.814 267 A HN 0.093 nan 8.150 nan 0.000 0.446 268 R N -0.987 119.400 120.500 -0.190 0.000 2.075 268 R HA 0.115 4.455 4.340 -0.000 0.000 0.226 268 R C 2.170 178.467 176.300 -0.006 0.000 1.114 268 R CA 0.936 56.986 56.100 -0.083 0.000 0.972 268 R CB -0.501 29.802 30.300 0.004 0.000 0.869 268 R HN 0.497 nan 8.270 nan 0.000 0.437 269 L N 1.186 122.308 121.223 -0.168 0.000 2.042 269 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 269 L C 2.367 179.252 176.870 0.026 0.000 1.076 269 L CA 1.434 56.201 54.840 -0.121 0.000 0.749 269 L CB -0.238 41.535 42.059 -0.477 0.000 0.893 269 L HN 0.262 nan 8.230 nan 0.000 0.432 270 I N -0.079 120.453 120.570 -0.064 0.000 2.567 270 I HA -0.292 3.878 4.170 -0.000 0.000 0.257 270 I C 2.238 178.334 176.117 -0.034 0.000 1.184 270 I CA 1.599 62.877 61.300 -0.037 0.000 1.451 270 I CB 0.024 37.987 38.000 -0.061 0.000 1.089 270 I HN 0.448 nan 8.210 nan 0.000 0.441 271 T N -2.413 112.080 114.554 -0.100 0.000 3.072 271 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 271 T C 0.954 175.496 174.700 -0.264 0.000 1.127 271 T CA 0.634 62.612 62.100 -0.204 0.000 1.107 271 T CB -0.638 68.048 68.868 -0.305 0.000 0.910 271 T HN 0.310 nan 8.240 nan 0.000 0.513 272 F N 1.669 121.585 119.950 -0.057 0.000 2.798 272 F HA 0.522 5.049 4.527 -0.000 0.000 0.291 272 F C 2.081 177.932 175.800 0.084 0.000 1.174 272 F CA -0.987 56.995 58.000 -0.030 0.000 1.392 272 F CB -0.341 38.472 39.000 -0.312 0.000 0.966 272 F HN 0.209 nan 8.300 nan 0.000 0.509 273 G N 0.649 109.559 108.800 0.182 0.000 2.639 273 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 273 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 273 G C 1.168 176.178 174.900 0.183 0.000 1.267 273 G CA 1.272 46.458 45.100 0.142 0.000 0.801 273 G HN 0.350 nan 8.290 nan 0.000 0.592 274 T N -2.709 111.952 114.554 0.180 0.000 3.855 274 T HA 0.282 4.632 4.350 -0.000 0.000 0.306 274 T C -0.220 174.628 174.700 0.246 0.000 1.575 274 T CA -0.646 61.548 62.100 0.157 0.000 1.214 274 T CB -0.245 68.676 68.868 0.088 0.000 1.262 274 T HN 0.335 nan 8.240 nan 0.000 0.883 275 W N 6.519 127.881 121.300 0.103 0.000 2.342 275 W HA 0.402 5.062 4.660 -0.000 0.000 0.310 275 W C -0.046 176.504 176.519 0.051 0.000 1.128 275 W CA -1.332 56.111 57.345 0.163 0.000 1.322 275 W CB 0.755 30.364 29.460 0.249 0.000 1.251 275 W HN 0.589 nan 8.180 nan 0.000 0.439 276 M N 6.072 125.356 119.600 -0.526 0.000 3.231 276 M HA 0.323 4.803 4.480 -0.000 0.000 0.231 276 M C -2.272 173.369 176.300 -1.098 0.000 1.136 276 M CA -0.279 54.638 55.300 -0.639 0.000 0.990 276 M CB -0.074 32.213 32.600 -0.522 0.000 1.291 276 M HN 0.195 nan 8.290 nan 0.000 0.565 277 Y N -0.682 119.137 120.300 -0.802 0.000 2.576 277 Y HA 0.401 4.951 4.550 -0.000 0.000 0.346 277 Y C 1.533 177.349 175.900 -0.140 0.000 1.018 277 Y CA -0.436 57.340 58.100 -0.540 0.000 1.050 277 Y CB 2.036 39.999 38.460 -0.828 0.000 1.280 277 Y HN 0.489 nan 8.280 nan 0.000 0.474 278 S N -0.593 115.194 115.700 0.145 0.000 2.365 278 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 278 S C 0.592 175.304 174.600 0.186 0.000 1.039 278 S CA 0.915 59.202 58.200 0.144 0.000 1.033 278 S CB -0.817 62.468 63.200 0.143 0.000 0.887 278 S HN 0.315 nan 8.310 nan 0.000 0.447 279 V N 4.323 124.376 119.914 0.231 0.000 2.529 279 V HA 0.085 4.205 4.120 -0.000 0.000 0.292 279 V C 0.835 176.991 176.094 0.103 0.000 1.028 279 V CA -0.511 61.857 62.300 0.113 0.000 1.074 279 V CB -0.263 31.494 31.823 -0.110 0.000 0.958 279 V HN 0.553 nan 8.190 nan 0.000 0.481 280 N N 5.060 123.751 118.700 -0.015 0.000 2.365 280 N HA -0.047 4.693 4.740 -0.000 0.000 0.265 280 N C 1.341 176.642 175.510 -0.348 0.000 1.288 280 N CA 0.173 53.171 53.050 -0.086 0.000 0.869 280 N CB 0.726 39.178 38.487 -0.060 0.000 1.071 280 N HN 0.848 nan 8.380 nan 0.000 0.480 281 K N 3.097 123.205 120.400 -0.487 0.000 2.148 281 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 281 K C 0.937 177.062 176.600 -0.791 0.000 1.050 281 K CA 1.152 56.788 56.287 -1.085 0.000 0.942 281 K CB 0.075 31.960 32.500 -1.026 0.000 0.724 281 K HN 0.406 nan 8.250 nan 0.000 0.446 282 E N 1.513 121.501 120.200 -0.355 0.000 2.072 282 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 282 E C 2.162 178.713 176.600 -0.083 0.000 0.985 282 E CA 1.412 57.742 56.400 -0.118 0.000 0.801 282 E CB -0.035 29.674 29.700 0.015 0.000 0.750 282 E HN 0.392 nan 8.360 nan 0.000 0.452 283 Q N -0.066 119.646 119.800 -0.147 0.000 2.124 283 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 283 Q C 2.243 178.131 176.000 -0.187 0.000 0.977 283 Q CA 0.925 56.662 55.803 -0.110 0.000 0.850 283 Q CB -0.098 28.594 28.738 -0.077 0.000 0.901 283 Q HN 0.291 nan 8.270 nan 0.000 0.429 284 L N 0.042 121.050 121.223 -0.358 0.000 2.017 284 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 284 L C 2.529 179.332 176.870 -0.112 0.000 1.073 284 L CA 1.117 55.757 54.840 -0.333 0.000 0.745 284 L CB -0.606 40.974 42.059 -0.798 0.000 0.894 284 L HN 0.219 nan 8.230 nan 0.000 0.432 285 A N -0.042 122.648 122.820 -0.216 0.000 1.902 285 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 285 A C 2.365 180.055 177.584 0.176 0.000 1.181 285 A CA 1.502 53.557 52.037 0.031 0.000 0.623 285 A CB -0.505 18.418 19.000 -0.129 0.000 0.818 285 A HN 0.327 nan 8.150 nan 0.000 0.443 286 R N -0.576 120.041 120.500 0.195 0.000 2.096 286 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 286 R C 2.075 178.343 176.300 -0.053 0.000 1.127 286 R CA 1.107 57.302 56.100 0.158 0.000 0.968 286 R CB -0.434 29.916 30.300 0.083 0.000 0.861 286 R HN 0.482 nan 8.270 nan 0.000 0.440 287 A N 0.159 122.715 122.820 -0.439 0.000 2.252 287 A HA 0.178 4.498 4.320 -0.000 0.000 0.207 287 A C 1.375 178.625 177.584 -0.556 0.000 1.194 287 A CA 0.870 52.197 52.037 -1.184 0.000 0.809 287 A CB -0.248 18.262 19.000 -0.816 0.000 0.814 287 A HN 0.496 nan 8.150 nan 0.000 0.482 288 G N -2.280 106.454 108.800 -0.111 0.000 2.175 288 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 288 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 288 G C -0.047 174.809 174.900 -0.073 0.000 0.982 288 G CA 0.161 45.245 45.100 -0.026 0.000 0.641 288 G HN 0.326 nan 8.290 nan 0.000 0.527 289 F N 0.531 120.554 119.950 0.122 0.000 2.377 289 F HA 0.724 5.250 4.527 -0.000 0.000 0.328 289 F C 0.585 176.526 175.800 0.235 0.000 1.094 289 F CA -0.848 57.205 58.000 0.087 0.000 1.093 289 F CB 0.861 39.869 39.000 0.013 0.000 1.214 289 F HN 0.304 nan 8.300 nan 0.000 0.518 290 Y N -0.354 120.086 120.300 0.233 0.000 2.504 290 Y HA 0.817 5.367 4.550 -0.000 0.000 0.344 290 Y C -0.872 174.799 175.900 -0.382 0.000 1.023 290 Y CA -2.266 55.752 58.100 -0.137 0.000 1.020 290 Y CB 0.516 38.907 38.460 -0.115 0.000 1.282 290 Y HN 0.777 nan 8.280 nan 0.000 0.454 291 A N 3.534 125.828 122.820 -0.877 0.000 2.388 291 A HA 0.476 4.796 4.320 -0.000 0.000 0.257 291 A C 0.725 178.205 177.584 -0.174 0.000 1.095 291 A CA -0.228 51.467 52.037 -0.570 0.000 0.791 291 A CB -0.259 18.314 19.000 -0.713 0.000 1.029 291 A HN 1.158 nan 8.150 nan 0.000 0.489 292 I N -0.227 120.290 120.570 -0.089 0.000 3.956 292 I HA 0.477 4.647 4.170 -0.000 0.000 0.333 292 I C 0.971 177.099 176.117 0.019 0.000 1.302 292 I CA 0.362 61.661 61.300 -0.001 0.000 1.122 292 I CB 0.045 38.032 38.000 -0.021 0.000 1.013 292 I HN 0.933 nan 8.210 nan 0.000 0.405 293 G N 1.745 110.563 108.800 0.029 0.000 2.149 293 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 293 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 293 G C -0.148 174.785 174.900 0.056 0.000 1.018 293 G CA -0.060 45.072 45.100 0.053 0.000 0.728 293 G HN 0.628 nan 8.290 nan 0.000 0.508 294 Q N -0.105 119.728 119.800 0.056 0.000 2.490 294 Q HA 0.502 4.841 4.340 -0.000 0.000 0.255 294 Q C 0.426 176.449 176.000 0.039 0.000 0.997 294 Q CA -0.533 55.294 55.803 0.041 0.000 0.709 294 Q CB 1.533 30.281 28.738 0.016 0.000 1.255 294 Q HN 0.419 nan 8.270 nan 0.000 0.486 295 E N 0.683 120.924 120.200 0.068 0.000 3.333 295 E HA -0.280 4.070 4.350 -0.000 0.000 0.342 295 E C 0.000 176.488 176.600 -0.188 0.000 1.501 295 E CA 1.993 58.427 56.400 0.056 0.000 1.770 295 E CB -0.571 29.129 29.700 -0.000 0.000 1.817 295 E HN 0.857 nan 8.360 nan 0.000 0.485 296 D N 1.171 121.251 120.400 -0.535 0.000 2.491 296 D HA 0.105 4.745 4.640 -0.000 0.000 0.228 296 D C -0.560 175.788 176.300 0.080 0.000 1.183 296 D CA -0.015 53.613 54.000 -0.619 0.000 0.827 296 D CB -0.234 39.949 40.800 -1.029 0.000 0.989 296 D HN 0.194 nan 8.370 nan 0.000 0.494 297 K N 0.476 120.907 120.400 0.051 0.000 2.368 297 K HA 0.352 4.672 4.320 -0.000 0.000 0.282 297 K C 0.151 176.784 176.600 0.055 0.000 1.035 297 K CA -0.447 55.874 56.287 0.058 0.000 0.973 297 K CB 1.813 34.309 32.500 -0.006 0.000 0.957 297 K HN 0.119 nan 8.250 nan 0.000 0.474 298 V N -0.268 119.665 119.914 0.032 0.000 3.102 298 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 298 V C -1.065 174.949 176.094 -0.134 0.000 1.135 298 V CA -1.014 61.235 62.300 -0.084 0.000 1.022 298 V CB 2.061 33.861 31.823 -0.039 0.000 1.056 298 V HN 0.749 nan 8.190 nan 0.000 0.436 299 Q N 0.648 120.277 119.800 -0.284 0.000 2.379 299 Q HA 0.499 4.839 4.340 -0.000 0.000 0.278 299 Q C -1.349 174.560 176.000 -0.152 0.000 1.068 299 Q CA -0.511 55.140 55.803 -0.253 0.000 0.816 299 Q CB 2.549 31.013 28.738 -0.456 0.000 1.387 299 Q HN 1.087 nan 8.270 nan 0.000 0.413 300 C N 2.881 122.169 119.300 -0.021 0.000 2.585 300 C HA 0.267 4.727 4.460 -0.000 0.000 0.406 300 C C 1.726 176.743 174.990 0.044 0.000 1.312 300 C CA -0.400 58.543 59.018 -0.126 0.000 1.924 300 C CB -0.981 26.602 27.740 -0.261 0.000 2.578 300 C HN 0.983 nan 8.230 nan 0.000 0.580 301 F N 3.549 123.576 119.950 0.129 0.000 2.293 301 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 301 F C 2.040 177.864 175.800 0.039 0.000 1.086 301 F CA 1.800 59.901 58.000 0.168 0.000 1.375 301 F CB -0.788 38.220 39.000 0.012 0.000 1.045 301 F HN 0.802 nan 8.300 nan 0.000 0.516 302 H N 0.881 119.298 119.070 -1.087 0.000 2.316 302 H HA -0.019 4.537 4.556 -0.000 0.000 0.314 302 H C 2.346 177.500 175.328 -0.289 0.000 1.057 302 H CA 2.034 57.596 56.048 -0.809 0.000 1.402 302 H CB -0.450 28.735 29.762 -0.962 0.000 1.443 302 H HN 0.435 nan 8.280 nan 0.000 0.559 303 C N 0.016 119.330 119.300 0.024 0.000 2.539 303 C HA 0.400 4.860 4.460 -0.000 0.000 0.268 303 C C 1.886 176.838 174.990 -0.062 0.000 1.395 303 C CA 0.592 59.634 59.018 0.040 0.000 1.757 303 C CB -0.549 27.237 27.740 0.076 0.000 1.851 303 C HN 0.801 nan 8.230 nan 0.000 0.545 304 G N 0.422 109.166 108.800 -0.093 0.000 2.168 304 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.263 304 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.263 304 G C 0.487 175.261 174.900 -0.209 0.000 0.977 304 G CA 0.350 45.394 45.100 -0.095 0.000 0.659 304 G HN 1.324 nan 8.290 nan 0.000 0.533 305 G N 0.300 108.841 108.800 -0.432 0.000 2.365 305 G HA2 0.619 4.579 3.960 -0.000 0.000 0.249 305 G HA3 0.619 4.579 3.960 -0.000 0.000 0.249 305 G C 0.583 175.223 174.900 -0.432 0.000 1.288 305 G CA 0.667 45.193 45.100 -0.957 0.000 0.887 305 G HN 1.197 nan 8.290 nan 0.000 0.524 306 G N 0.181 108.875 108.800 -0.176 0.000 2.389 306 G HA2 0.574 4.534 3.960 -0.000 0.000 0.328 306 G HA3 0.574 4.534 3.960 -0.000 0.000 0.328 306 G C -1.224 173.686 174.900 0.017 0.000 1.133 306 G CA -0.482 44.592 45.100 -0.044 0.000 0.891 306 G HN 0.529 nan 8.290 nan 0.000 0.485 307 L N 0.529 121.703 121.223 -0.083 0.000 2.422 307 L HA 0.865 5.205 4.340 -0.000 0.000 0.264 307 L C 0.092 176.833 176.870 -0.215 0.000 0.984 307 L CA -0.846 53.837 54.840 -0.262 0.000 0.819 307 L CB 1.743 43.560 42.059 -0.403 0.000 1.330 307 L HN 0.891 nan 8.230 nan 0.000 0.410 308 A N 2.124 124.712 122.820 -0.386 0.000 2.593 308 A HA 0.698 5.018 4.320 -0.000 0.000 0.290 308 A C -0.459 176.912 177.584 -0.355 0.000 1.126 308 A CA -0.380 51.514 52.037 -0.239 0.000 0.695 308 A CB 0.974 19.886 19.000 -0.146 0.000 1.290 308 A HN 0.843 nan 8.150 nan 0.000 0.414 309 N N -0.813 117.792 118.700 -0.158 0.000 2.746 309 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 309 N C -1.128 174.315 175.510 -0.112 0.000 1.055 309 N CA 0.645 53.627 53.050 -0.113 0.000 0.699 309 N CB -1.092 37.311 38.487 -0.140 0.000 0.919 309 N HN 0.615 nan 8.380 nan 0.000 0.548 310 W N 1.500 122.765 121.300 -0.058 0.000 2.158 310 W HA 0.219 4.879 4.660 -0.000 0.000 0.339 310 W C 1.074 177.614 176.519 0.035 0.000 1.294 310 W CA 0.075 57.421 57.345 0.002 0.000 1.231 310 W CB 0.425 29.905 29.460 0.034 0.000 1.143 310 W HN -0.039 nan 8.180 nan 0.000 0.571 311 K N 3.386 123.947 120.400 0.269 0.000 2.156 311 K HA 0.375 4.695 4.320 -0.000 0.000 0.254 311 K C -2.334 174.395 176.600 0.215 0.000 0.950 311 K CA -1.952 54.447 56.287 0.188 0.000 0.849 311 K CB 1.019 33.592 32.500 0.121 0.000 1.100 311 K HN -0.025 nan 8.250 nan 0.000 0.434 312 P HA -0.144 nan 4.420 nan 0.000 0.263 312 P C -0.174 177.209 177.300 0.139 0.000 1.175 312 P CA 0.666 63.851 63.100 0.141 0.000 0.761 312 P CB 0.384 32.144 31.700 0.101 0.000 0.794 313 K N 0.129 120.610 120.400 0.135 0.000 3.529 313 K HA -0.248 4.072 4.320 -0.000 0.000 0.313 313 K C -0.186 176.510 176.600 0.161 0.000 1.316 313 K CA 0.878 57.241 56.287 0.126 0.000 0.988 313 K CB -0.814 31.746 32.500 0.099 0.000 1.252 313 K HN 0.568 nan 8.250 nan 0.000 0.438 314 E N 1.457 121.788 120.200 0.218 0.000 2.413 314 E HA -0.052 4.298 4.350 -0.000 0.000 0.263 314 E C -0.215 176.567 176.600 0.304 0.000 1.015 314 E CA 0.187 56.756 56.400 0.283 0.000 0.916 314 E CB 0.517 30.462 29.700 0.409 0.000 0.947 314 E HN 0.143 nan 8.360 nan 0.000 0.440 315 D N 3.641 124.226 120.400 0.307 0.000 2.317 315 D HA 0.132 4.772 4.640 -0.000 0.000 0.234 315 D C -1.961 174.608 176.300 0.447 0.000 1.112 315 D CA -2.492 51.698 54.000 0.318 0.000 0.840 315 D CB 1.468 42.442 40.800 0.290 0.000 1.078 315 D HN 0.043 nan 8.370 nan 0.000 0.486 316 P HA -0.098 nan 4.420 nan 0.000 0.216 316 P C 1.169 178.855 177.300 0.643 0.000 1.153 316 P CA 1.263 64.657 63.100 0.489 0.000 0.858 316 P CB 0.082 31.866 31.700 0.141 0.000 0.789 317 W N -0.005 121.578 121.300 0.473 0.000 2.388 317 W HA -0.115 4.545 4.660 -0.000 0.000 0.294 317 W C 2.599 179.422 176.519 0.507 0.000 1.212 317 W CA 0.413 58.026 57.345 0.447 0.000 1.271 317 W CB -0.281 29.318 29.460 0.231 0.000 1.126 317 W HN -0.015 nan 8.180 nan 0.000 0.535 318 E N 0.317 120.915 120.200 0.663 0.000 2.051 318 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 318 E C 1.955 178.754 176.600 0.333 0.000 0.991 318 E CA 1.295 57.938 56.400 0.404 0.000 0.799 318 E CB -0.187 29.669 29.700 0.260 0.000 0.748 318 E HN 0.274 nan 8.360 nan 0.000 0.449 319 Q N -0.344 119.714 119.800 0.430 0.000 2.119 319 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 319 Q C 2.146 178.511 176.000 0.608 0.000 0.972 319 Q CA 1.278 57.329 55.803 0.412 0.000 0.847 319 Q CB -0.593 28.360 28.738 0.358 0.000 0.903 319 Q HN 0.613 nan 8.270 nan 0.000 0.433 320 H N 0.025 119.507 119.070 0.687 0.000 2.321 320 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 320 H C 1.896 177.576 175.328 0.585 0.000 1.087 320 H CA 1.237 57.758 56.048 0.787 0.000 1.319 320 H CB 0.324 30.532 29.762 0.743 0.000 1.379 320 H HN 0.290 nan 8.280 nan 0.000 0.501 321 A N 0.838 124.035 122.820 0.628 0.000 1.930 321 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 321 A C 2.243 179.983 177.584 0.261 0.000 1.175 321 A CA 1.529 53.810 52.037 0.406 0.000 0.627 321 A CB -0.440 18.759 19.000 0.333 0.000 0.815 321 A HN 0.461 nan 8.150 nan 0.000 0.443 322 K N -1.325 119.084 120.400 0.014 0.000 2.026 322 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 322 K C 1.811 178.260 176.600 -0.253 0.000 1.048 322 K CA 1.775 57.846 56.287 -0.359 0.000 0.929 322 K CB -0.304 31.808 32.500 -0.647 0.000 0.713 322 K HN 0.652 nan 8.250 nan 0.000 0.439 323 W N -0.692 120.597 121.300 -0.018 0.000 2.494 323 W HA 0.032 4.692 4.660 -0.000 0.000 0.286 323 W C 0.310 176.521 176.519 -0.514 0.000 1.218 323 W CA -0.092 57.050 57.345 -0.339 0.000 1.313 323 W CB 0.259 29.362 29.460 -0.595 0.000 1.105 323 W HN -0.008 nan 8.180 nan 0.000 0.561 324 Y N 0.773 121.362 120.300 0.481 0.000 2.495 324 Y HA 0.249 4.799 4.550 -0.000 0.000 0.362 324 Y C -1.569 174.514 175.900 0.306 0.000 0.956 324 Y CA -2.152 56.177 58.100 0.383 0.000 1.127 324 Y CB 0.103 38.830 38.460 0.445 0.000 1.173 324 Y HN -0.190 nan 8.280 nan 0.000 0.639 325 P HA -0.135 nan 4.420 nan 0.000 0.223 325 P C 1.395 178.779 177.300 0.139 0.000 1.144 325 P CA 1.369 64.586 63.100 0.196 0.000 0.783 325 P CB 0.344 32.052 31.700 0.014 0.000 0.771 326 G N -0.582 108.318 108.800 0.167 0.000 2.920 326 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.208 326 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.208 326 G C 0.425 175.400 174.900 0.125 0.000 1.159 326 G CA -0.192 44.983 45.100 0.124 0.000 0.784 326 G HN 0.394 nan 8.290 nan 0.000 0.535 327 C N 1.919 121.319 119.300 0.166 0.000 2.633 327 C HA 0.290 4.750 4.460 -0.000 0.000 0.415 327 C C 1.893 176.867 174.990 -0.026 0.000 1.393 327 C CA -0.585 58.495 59.018 0.104 0.000 1.700 327 C CB 0.281 28.120 27.740 0.166 0.000 2.541 327 C HN 0.353 nan 8.230 nan 0.000 0.603 328 K N 4.062 124.381 120.400 -0.135 0.000 2.217 328 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 328 K C 1.416 177.809 176.600 -0.344 0.000 1.051 328 K CA 1.448 57.592 56.287 -0.239 0.000 0.952 328 K CB -0.516 31.842 32.500 -0.236 0.000 0.736 328 K HN 0.961 nan 8.250 nan 0.000 0.453 329 Y N 1.673 121.599 120.300 -0.624 0.000 2.220 329 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 329 Y C 2.100 177.938 175.900 -0.104 0.000 1.129 329 Y CA 0.883 58.782 58.100 -0.337 0.000 1.161 329 Y CB -0.381 37.921 38.460 -0.263 0.000 0.997 329 Y HN -0.039 nan 8.280 nan 0.000 0.522 330 L N 0.045 121.159 121.223 -0.181 0.000 2.012 330 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 330 L C 2.258 178.971 176.870 -0.262 0.000 1.073 330 L CA 1.970 56.676 54.840 -0.222 0.000 0.748 330 L CB -1.252 40.715 42.059 -0.152 0.000 0.891 330 L HN 0.401 nan 8.230 nan 0.000 0.431 331 L N 0.489 121.621 121.223 -0.152 0.000 1.989 331 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 331 L C 2.585 179.345 176.870 -0.184 0.000 1.071 331 L CA 2.404 57.181 54.840 -0.104 0.000 0.749 331 L CB -1.161 40.883 42.059 -0.025 0.000 0.890 331 L HN 0.669 nan 8.230 nan 0.000 0.431 332 E N -1.498 118.584 120.200 -0.197 0.000 2.110 332 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 332 E C 1.676 178.124 176.600 -0.253 0.000 0.988 332 E CA 1.362 57.653 56.400 -0.182 0.000 0.804 332 E CB -0.476 29.161 29.700 -0.104 0.000 0.745 332 E HN 0.548 nan 8.360 nan 0.000 0.458 333 E N 0.775 120.734 120.200 -0.403 0.000 2.086 333 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 333 E C 1.932 178.193 176.600 -0.566 0.000 0.975 333 E CA 0.828 56.939 56.400 -0.482 0.000 0.813 333 E CB 0.090 29.399 29.700 -0.652 0.000 0.768 333 E HN 0.203 nan 8.360 nan 0.000 0.457 334 K N -0.269 119.733 120.400 -0.663 0.000 2.276 334 K HA 0.213 4.533 4.320 -0.000 0.000 0.198 334 K C 0.985 177.400 176.600 -0.308 0.000 1.052 334 K CA 0.785 56.669 56.287 -0.671 0.000 0.984 334 K CB 0.444 32.352 32.500 -0.986 0.000 0.836 334 K HN 0.173 nan 8.250 nan 0.000 0.490 335 G N 1.003 109.684 108.800 -0.198 0.000 2.712 335 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 335 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 335 G C 0.229 175.167 174.900 0.063 0.000 1.321 335 G CA -0.044 44.993 45.100 -0.104 0.000 0.813 335 G HN 0.360 nan 8.290 nan 0.000 0.599 336 H N 0.128 119.187 119.070 -0.018 0.000 2.319 336 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 336 H C 2.434 177.768 175.328 0.010 0.000 1.097 336 H CA 1.742 57.788 56.048 -0.003 0.000 1.285 336 H CB 0.278 30.031 29.762 -0.014 0.000 1.368 336 H HN 0.695 nan 8.280 nan 0.000 0.495 337 E N 0.451 120.737 120.200 0.144 0.000 2.085 337 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 337 E C 2.000 178.639 176.600 0.066 0.000 0.994 337 E CA 1.224 57.670 56.400 0.078 0.000 0.801 337 E CB -0.156 29.574 29.700 0.050 0.000 0.743 337 E HN 0.502 nan 8.360 nan 0.000 0.453 338 Y N 1.042 121.325 120.300 -0.028 0.000 2.114 338 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 338 Y C 1.978 177.872 175.900 -0.011 0.000 1.143 338 Y CA 1.990 60.060 58.100 -0.050 0.000 1.135 338 Y CB -0.206 38.181 38.460 -0.123 0.000 0.980 338 Y HN 0.026 nan 8.280 nan 0.000 0.499 339 I N 0.400 121.016 120.570 0.077 0.000 2.179 339 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 339 I C 2.064 178.209 176.117 0.048 0.000 1.088 339 I CA 1.456 62.794 61.300 0.063 0.000 1.357 339 I CB -0.593 37.498 38.000 0.151 0.000 1.051 339 I HN 0.323 nan 8.210 nan 0.000 0.409 340 N N 1.171 119.882 118.700 0.019 0.000 2.120 340 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 340 N C 1.574 177.067 175.510 -0.028 0.000 1.024 340 N CA 1.259 54.312 53.050 0.005 0.000 0.852 340 N CB -0.535 37.944 38.487 -0.013 0.000 1.003 340 N HN 0.407 nan 8.380 nan 0.000 0.424 341 N N 1.386 120.031 118.700 -0.092 0.000 2.120 341 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 341 N C 1.765 177.161 175.510 -0.189 0.000 1.024 341 N CA 0.497 53.469 53.050 -0.130 0.000 0.852 341 N CB -0.273 38.125 38.487 -0.148 0.000 1.003 341 N HN 0.213 nan 8.380 nan 0.000 0.424 342 I N 1.122 121.510 120.570 -0.302 0.000 2.264 342 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 342 I C 1.339 177.229 176.117 -0.378 0.000 1.111 342 I CA 1.389 62.461 61.300 -0.379 0.000 1.382 342 I CB -1.074 36.638 38.000 -0.480 0.000 1.060 342 I HN 0.276 nan 8.210 nan 0.000 0.418 343 H N 1.076 120.051 119.070 -0.158 0.000 2.524 343 H HA 0.258 4.814 4.556 -0.000 0.000 0.280 343 H C 0.755 176.019 175.328 -0.108 0.000 1.018 343 H CA -0.224 55.745 56.048 -0.132 0.000 1.165 343 H CB 0.152 29.844 29.762 -0.117 0.000 1.411 343 H HN 0.235 nan 8.280 nan 0.000 0.569 344 L N 1.826 123.026 121.223 -0.040 0.000 3.762 344 L HA -0.254 4.086 4.340 -0.000 0.000 0.460 344 L C 0.496 177.355 176.870 -0.018 0.000 1.255 344 L CA 0.829 55.645 54.840 -0.040 0.000 0.783 344 L CB -1.723 40.307 42.059 -0.048 0.000 1.600 344 L HN 0.325 nan 8.230 nan 0.000 0.862 345 T N 0.000 114.548 114.554 -0.010 0.000 3.816 345 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 345 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 345 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658