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 2cjr_1_G DATA FIRST_RESID 255 DATA SEQUENCE ASKKPRQKRT ATKQYNVTQA FGRRGPEQTQ GNFGDQDLIR QGTDYKHWPQ DATA SEQUENCE IAQFAPSASA FFGMSRIGME VTPSGTWLTY HGAIKLDDKD PQFKDNVILL DATA SEQUENCE NKHIDAYKT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 255 A C 0.000 177.578 177.584 -0.010 0.000 1.274 255 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 255 A CB 0.000 19.082 19.000 0.137 0.000 0.831 256 S N -0.477 115.177 115.700 -0.077 0.000 6.176 256 S HA 0.219 4.687 4.470 -0.003 0.000 0.108 256 S C -0.169 174.368 174.600 -0.106 0.000 1.234 256 S CA -0.238 57.926 58.200 -0.060 0.000 1.275 256 S CB -0.212 62.987 63.200 -0.002 0.000 1.979 256 S HN 0.374 nan 8.310 nan 0.000 0.622 257 K N 2.444 122.804 120.400 -0.068 0.000 2.448 257 K HA 0.535 4.853 4.320 -0.003 0.000 0.278 257 K C -0.364 176.193 176.600 -0.072 0.000 1.009 257 K CA 0.679 56.929 56.287 -0.062 0.000 0.995 257 K CB 0.265 32.743 32.500 -0.037 0.000 0.917 257 K HN 0.229 nan 8.250 nan 0.000 0.481 258 K N 2.343 122.704 120.400 -0.066 0.000 2.610 258 K HA 0.269 4.587 4.320 -0.003 0.000 0.278 258 K C -2.844 173.733 176.600 -0.038 0.000 0.964 258 K CA -1.891 54.361 56.287 -0.058 0.000 0.859 258 K CB 1.506 33.959 32.500 -0.078 0.000 1.434 258 K HN 0.211 nan 8.250 nan 0.000 0.410 259 P HA -0.029 nan 4.420 nan 0.000 0.260 259 P C 0.157 177.464 177.300 0.013 0.000 1.172 259 P CA 0.340 63.427 63.100 -0.022 0.000 0.760 259 P CB 0.647 32.327 31.700 -0.033 0.000 0.773 260 R N 4.018 124.545 120.500 0.045 0.000 2.313 260 R HA -0.364 3.974 4.340 -0.003 0.000 0.218 260 R C 2.132 178.556 176.300 0.207 0.000 1.104 260 R CA 2.853 59.056 56.100 0.170 0.000 0.793 260 R CB -0.915 29.442 30.300 0.095 0.000 0.964 260 R HN 0.608 nan 8.270 nan 0.000 0.377 261 Q N -0.209 119.601 119.800 0.017 0.000 2.458 261 Q HA -0.202 4.136 4.340 -0.003 0.000 0.215 261 Q C 0.574 176.545 176.000 -0.049 0.000 0.989 261 Q CA 1.603 57.354 55.803 -0.087 0.000 0.895 261 Q CB 0.087 28.713 28.738 -0.188 0.000 0.934 261 Q HN 0.367 nan 8.270 nan 0.000 0.475 262 K N 0.448 120.858 120.400 0.016 0.000 2.391 262 K HA 0.235 4.553 4.320 -0.003 0.000 0.197 262 K C 0.389 177.018 176.600 0.049 0.000 1.087 262 K CA -0.079 56.211 56.287 0.005 0.000 1.012 262 K CB 0.529 33.016 32.500 -0.021 0.000 0.925 262 K HN 0.142 nan 8.250 nan 0.000 0.547 263 R N 1.000 121.577 120.500 0.130 0.000 2.640 263 R HA 0.057 4.395 4.340 -0.003 0.000 0.270 263 R C 0.058 176.441 176.300 0.138 0.000 1.024 263 R CA 0.699 56.842 56.100 0.071 0.000 1.085 263 R CB 0.337 30.609 30.300 -0.046 0.000 0.963 263 R HN -0.169 nan 8.270 nan 0.000 0.426 264 T N 1.649 116.176 114.554 -0.045 0.000 2.906 264 T HA 0.517 4.865 4.350 -0.003 0.000 0.302 264 T C -0.891 173.728 174.700 -0.134 0.000 1.002 264 T CA -0.541 61.535 62.100 -0.039 0.000 0.988 264 T CB 0.862 69.703 68.868 -0.045 0.000 0.972 264 T HN 0.644 nan 8.240 nan 0.000 0.447 265 A N 4.242 126.976 122.820 -0.143 0.000 2.363 265 A HA 0.729 5.047 4.320 -0.003 0.000 0.270 265 A C 0.489 177.986 177.584 -0.145 0.000 1.121 265 A CA -0.164 51.772 52.037 -0.168 0.000 0.800 265 A CB 0.564 19.469 19.000 -0.157 0.000 1.052 265 A HN 0.793 nan 8.150 nan 0.000 0.493 266 T N 0.676 115.204 114.554 -0.044 0.000 2.838 266 T HA 0.321 4.669 4.350 -0.003 0.000 0.292 266 T C 0.969 175.654 174.700 -0.025 0.000 1.113 266 T CA -0.654 61.450 62.100 0.006 0.000 1.008 266 T CB 1.636 70.624 68.868 0.199 0.000 1.259 266 T HN 0.631 nan 8.240 nan 0.000 0.520 267 K N 0.089 120.468 120.400 -0.034 0.000 2.362 267 K HA -0.022 4.296 4.320 -0.003 0.000 0.200 267 K C 1.417 177.953 176.600 -0.106 0.000 1.046 267 K CA 1.329 57.585 56.287 -0.051 0.000 0.952 267 K CB 0.137 32.614 32.500 -0.037 0.000 0.753 267 K HN 0.392 nan 8.250 nan 0.000 0.466 268 Q N -1.321 118.373 119.800 -0.177 0.000 2.164 268 Q HA 0.128 4.466 4.340 -0.003 0.000 0.226 268 Q C -1.049 174.562 176.000 -0.648 0.000 0.813 268 Q CA -0.100 55.459 55.803 -0.407 0.000 0.978 268 Q CB 0.952 29.375 28.738 -0.524 0.000 1.149 268 Q HN 0.187 nan 8.270 nan 0.000 0.489 269 Y N -0.088 120.159 120.300 -0.088 0.000 2.422 269 Y HA 0.298 4.847 4.550 -0.002 0.000 0.344 269 Y C -0.338 175.476 175.900 -0.144 0.000 1.097 269 Y CA -1.278 56.753 58.100 -0.115 0.000 1.307 269 Y CB 0.363 38.748 38.460 -0.125 0.000 1.102 269 Y HN -0.044 nan 8.280 nan 0.000 0.520 270 N N 0.829 119.513 118.700 -0.027 0.000 2.424 270 N HA 0.123 4.861 4.740 -0.003 0.000 0.257 270 N C 1.031 176.490 175.510 -0.084 0.000 1.250 270 N CA 0.167 53.185 53.050 -0.054 0.000 0.946 270 N CB 1.686 40.146 38.487 -0.044 0.000 1.175 270 N HN 0.414 nan 8.380 nan 0.000 0.477 271 V N 1.558 121.448 119.914 -0.040 0.000 2.343 271 V HA -0.200 3.918 4.120 -0.003 0.000 0.247 271 V C 2.266 178.391 176.094 0.053 0.000 1.051 271 V CA 1.804 64.121 62.300 0.028 0.000 1.036 271 V CB -0.949 30.945 31.823 0.118 0.000 0.654 271 V HN 0.720 nan 8.190 nan 0.000 0.451 272 T N -0.143 114.433 114.554 0.036 0.000 2.580 272 T HA -0.317 4.031 4.350 -0.003 0.000 0.265 272 T C 1.965 176.667 174.700 0.003 0.000 1.063 272 T CA 2.114 64.237 62.100 0.039 0.000 1.170 272 T CB -0.374 68.508 68.868 0.022 0.000 0.863 272 T HN 0.539 nan 8.240 nan 0.000 0.418 273 Q N 0.498 120.276 119.800 -0.037 0.000 2.077 273 Q HA -0.089 4.249 4.340 -0.003 0.000 0.206 273 Q C 2.559 178.490 176.000 -0.114 0.000 0.989 273 Q CA 1.635 57.406 55.803 -0.054 0.000 0.853 273 Q CB -0.278 28.432 28.738 -0.047 0.000 0.907 273 Q HN 0.572 nan 8.270 nan 0.000 0.418 274 A N -1.015 121.651 122.820 -0.257 0.000 2.132 274 A HA 0.030 4.348 4.320 -0.003 0.000 0.213 274 A C 0.920 178.094 177.584 -0.682 0.000 1.154 274 A CA 0.579 52.263 52.037 -0.589 0.000 0.753 274 A CB 0.269 18.712 19.000 -0.930 0.000 0.826 274 A HN 0.309 nan 8.150 nan 0.000 0.469 275 F N -1.343 118.622 119.950 0.026 0.000 2.856 275 F HA 0.442 4.966 4.527 -0.004 0.000 0.338 275 F C 1.221 177.052 175.800 0.052 0.000 1.100 275 F CA -0.218 57.805 58.000 0.038 0.000 1.150 275 F CB -0.034 38.992 39.000 0.044 0.000 1.101 275 F HN 0.354 nan 8.300 nan 0.000 0.548 276 G N 1.914 110.819 108.800 0.175 0.000 2.828 276 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.463 276 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.463 276 G C -0.038 174.939 174.900 0.130 0.000 1.394 276 G CA -0.543 44.636 45.100 0.131 0.000 0.862 276 G HN 0.447 nan 8.290 nan 0.000 0.540 277 R N -0.228 120.330 120.500 0.097 0.000 2.602 277 R HA 0.763 5.101 4.340 -0.003 0.000 0.237 277 R C 0.206 176.561 176.300 0.091 0.000 1.219 277 R CA -1.018 55.136 56.100 0.090 0.000 1.121 277 R CB 0.687 31.024 30.300 0.063 0.000 1.408 277 R HN 0.604 nan 8.270 nan 0.000 0.559 278 R N -0.196 120.349 120.500 0.075 0.000 2.457 278 R HA 0.571 4.909 4.340 -0.003 0.000 0.284 278 R C -0.017 176.326 176.300 0.072 0.000 1.024 278 R CA -0.511 55.629 56.100 0.067 0.000 1.025 278 R CB 1.366 31.683 30.300 0.029 0.000 1.063 278 R HN 0.918 nan 8.270 nan 0.000 0.493 279 G N 1.229 110.082 108.800 0.088 0.000 2.608 279 G HA2 0.383 4.341 3.960 -0.003 0.000 0.291 279 G HA3 0.383 4.341 3.960 -0.003 0.000 0.291 279 G C -2.219 172.757 174.900 0.127 0.000 1.425 279 G CA -0.894 44.269 45.100 0.105 0.000 0.787 279 G HN 0.273 nan 8.290 nan 0.000 0.484 280 P HA -0.101 nan 4.420 nan 0.000 0.205 280 P C 0.508 177.848 177.300 0.067 0.000 1.181 280 P CA 0.872 64.025 63.100 0.089 0.000 0.933 280 P CB -0.237 31.490 31.700 0.044 0.000 0.775 281 E N 0.054 120.279 120.200 0.042 0.000 2.598 281 E HA -0.148 4.200 4.350 -0.003 0.000 0.273 281 E C 0.819 177.426 176.600 0.011 0.000 1.029 281 E CA 0.325 56.735 56.400 0.017 0.000 0.985 281 E CB -0.073 29.631 29.700 0.008 0.000 0.988 281 E HN 0.274 nan 8.360 nan 0.000 0.460 282 Q N 1.456 121.246 119.800 -0.017 0.000 2.380 282 Q HA -0.039 4.299 4.340 -0.003 0.000 0.254 282 Q C 0.384 176.355 176.000 -0.048 0.000 0.927 282 Q CA 0.590 56.373 55.803 -0.033 0.000 0.950 282 Q CB -0.196 28.509 28.738 -0.055 0.000 1.206 282 Q HN 0.659 nan 8.270 nan 0.000 0.414 283 T N -5.301 109.245 114.554 -0.014 0.000 3.147 283 T HA 0.105 4.453 4.350 -0.003 0.000 0.275 283 T C 0.243 174.996 174.700 0.087 0.000 0.879 283 T CA -0.381 61.731 62.100 0.019 0.000 0.863 283 T CB 0.294 69.144 68.868 -0.031 0.000 1.236 283 T HN 0.172 nan 8.240 nan 0.000 0.582 284 Q N 1.334 121.178 119.800 0.074 0.000 2.221 284 Q HA 0.631 4.969 4.340 -0.003 0.000 0.242 284 Q C 0.694 176.749 176.000 0.090 0.000 0.940 284 Q CA -0.796 55.064 55.803 0.095 0.000 0.896 284 Q CB 0.912 29.702 28.738 0.087 0.000 1.226 284 Q HN 0.439 nan 8.270 nan 0.000 0.463 285 G N 1.207 110.068 108.800 0.100 0.000 2.664 285 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.242 285 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.242 285 G C 0.283 175.235 174.900 0.088 0.000 1.225 285 G CA -0.280 44.877 45.100 0.095 0.000 0.849 285 G HN 0.883 nan 8.290 nan 0.000 0.581 286 N N -0.711 118.047 118.700 0.096 0.000 2.240 286 N HA 0.098 4.836 4.740 -0.003 0.000 0.240 286 N C -0.932 174.628 175.510 0.083 0.000 1.277 286 N CA -0.441 52.638 53.050 0.049 0.000 0.873 286 N CB 0.571 39.074 38.487 0.027 0.000 1.222 286 N HN 0.296 nan 8.380 nan 0.000 0.507 287 F N 1.323 121.264 119.950 -0.016 0.000 2.518 287 F HA 0.684 5.210 4.527 -0.002 0.000 0.323 287 F C 0.073 175.899 175.800 0.044 0.000 1.129 287 F CA 0.411 58.415 58.000 0.007 0.000 0.920 287 F CB 1.583 40.594 39.000 0.019 0.000 1.160 287 F HN 0.274 nan 8.300 nan 0.000 0.440 288 G N 4.686 113.316 108.800 -0.283 0.000 2.627 288 G HA2 0.213 4.171 3.960 -0.003 0.000 0.680 288 G HA3 0.213 4.171 3.960 -0.003 0.000 0.680 288 G C -1.645 173.199 174.900 -0.093 0.000 1.341 288 G CA -0.524 44.519 45.100 -0.095 0.000 0.835 288 G HN 0.873 nan 8.290 nan 0.000 0.643 289 D N 0.108 120.461 120.400 -0.077 0.000 2.446 289 D HA 0.324 4.962 4.640 -0.003 0.000 0.288 289 D C 1.695 177.958 176.300 -0.062 0.000 1.195 289 D CA -0.002 53.922 54.000 -0.126 0.000 1.095 289 D CB 0.034 40.708 40.800 -0.210 0.000 1.153 289 D HN 0.482 nan 8.370 nan 0.000 0.568 290 Q N -0.753 119.018 119.800 -0.049 0.000 2.079 290 Q HA -0.103 4.235 4.340 -0.003 0.000 0.200 290 Q C 1.267 177.266 176.000 -0.001 0.000 0.974 290 Q CA 1.558 57.351 55.803 -0.017 0.000 0.840 290 Q CB -0.072 28.662 28.738 -0.006 0.000 0.898 290 Q HN 0.446 nan 8.270 nan 0.000 0.430 291 D N 0.748 121.156 120.400 0.012 0.000 2.123 291 D HA -0.117 4.521 4.640 -0.003 0.000 0.200 291 D C 1.764 178.049 176.300 -0.025 0.000 0.976 291 D CA 0.595 54.634 54.000 0.066 0.000 0.831 291 D CB -0.216 40.714 40.800 0.217 0.000 0.974 291 D HN 0.119 nan 8.370 nan 0.000 0.469 292 L N 0.396 121.486 121.223 -0.222 0.000 2.131 292 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 292 L C 1.767 178.577 176.870 -0.099 0.000 1.092 292 L CA 0.713 55.338 54.840 -0.358 0.000 0.759 292 L CB 0.028 41.802 42.059 -0.476 0.000 0.903 292 L HN -0.048 nan 8.230 nan 0.000 0.435 293 I N 0.823 121.368 120.570 -0.042 0.000 2.090 293 I HA -0.275 3.893 4.170 -0.003 0.000 0.236 293 I C 2.795 178.906 176.117 -0.010 0.000 1.064 293 I CA 1.785 63.083 61.300 -0.004 0.000 1.324 293 I CB -1.438 36.566 38.000 0.008 0.000 1.044 293 I HN 0.458 nan 8.210 nan 0.000 0.399 294 R N 0.911 121.408 120.500 -0.005 0.000 2.189 294 R HA -0.147 4.191 4.340 -0.003 0.000 0.223 294 R C 1.757 178.051 176.300 -0.010 0.000 1.092 294 R CA 1.157 57.252 56.100 -0.008 0.000 0.989 294 R CB -0.469 29.831 30.300 -0.001 0.000 0.876 294 R HN 0.503 nan 8.270 nan 0.000 0.457 295 Q N 0.481 120.285 119.800 0.006 0.000 2.226 295 Q HA 0.156 4.494 4.340 -0.003 0.000 0.199 295 Q C 1.250 177.225 176.000 -0.042 0.000 0.945 295 Q CA 0.485 56.302 55.803 0.023 0.000 0.861 295 Q CB 0.253 29.066 28.738 0.125 0.000 0.953 295 Q HN 0.508 nan 8.270 nan 0.000 0.490 296 G N 0.930 109.674 108.800 -0.094 0.000 2.660 296 G HA2 -0.437 3.521 3.960 -0.003 0.000 0.321 296 G HA3 -0.437 3.521 3.960 -0.003 0.000 0.321 296 G C 0.876 175.508 174.900 -0.447 0.000 1.246 296 G CA 0.924 45.853 45.100 -0.287 0.000 1.000 296 G HN 0.318 nan 8.290 nan 0.000 0.550 297 T N 1.230 115.438 114.554 -0.577 0.000 3.025 297 T HA 0.085 4.433 4.350 -0.003 0.000 0.270 297 T C 1.049 175.630 174.700 -0.199 0.000 1.126 297 T CA 1.948 63.645 62.100 -0.671 0.000 1.105 297 T CB -0.325 68.270 68.868 -0.455 0.000 0.884 297 T HN 0.507 nan 8.240 nan 0.000 0.522 298 D N 0.355 120.714 120.400 -0.069 0.000 2.895 298 D HA 0.173 4.811 4.640 -0.003 0.000 0.258 298 D C -0.539 175.855 176.300 0.157 0.000 1.311 298 D CA -0.372 53.657 54.000 0.047 0.000 0.843 298 D CB 0.133 40.949 40.800 0.027 0.000 1.055 298 D HN 0.298 nan 8.370 nan 0.000 0.486 299 Y N 1.256 121.609 120.300 0.087 0.000 2.307 299 Y HA 0.171 4.719 4.550 -0.004 0.000 0.324 299 Y C 1.451 177.468 175.900 0.196 0.000 1.238 299 Y CA -0.826 57.382 58.100 0.180 0.000 1.280 299 Y CB 1.094 39.731 38.460 0.295 0.000 1.248 299 Y HN -0.208 nan 8.280 nan 0.000 0.508 300 K N 2.017 122.205 120.400 -0.352 0.000 2.000 300 K HA -0.202 4.116 4.320 -0.003 0.000 0.218 300 K C 0.267 176.590 176.600 -0.462 0.000 1.053 300 K CA 2.252 58.288 56.287 -0.417 0.000 0.946 300 K CB -0.322 31.934 32.500 -0.407 0.000 0.723 300 K HN 0.841 nan 8.250 nan 0.000 0.446 301 H N -1.108 117.610 119.070 -0.586 0.000 2.533 301 H HA -0.024 4.530 4.556 -0.004 0.000 0.281 301 H C 0.567 175.922 175.328 0.045 0.000 1.238 301 H CA -0.540 55.392 56.048 -0.193 0.000 1.024 301 H CB -0.086 29.598 29.762 -0.129 0.000 1.604 301 H HN 0.499 nan 8.280 nan 0.000 0.531 302 W N 2.995 124.371 121.300 0.126 0.000 2.317 302 W HA -0.111 4.547 4.660 -0.005 0.000 0.318 302 W C -1.535 175.079 176.519 0.158 0.000 1.227 302 W CA 1.309 58.806 57.345 0.253 0.000 1.269 302 W CB -1.131 28.464 29.460 0.226 0.000 1.155 302 W HN 0.301 nan 8.180 nan 0.000 0.484 303 P HA -0.295 nan 4.420 nan 0.000 0.214 303 P C 1.748 178.952 177.300 -0.159 0.000 1.169 303 P CA 2.896 65.933 63.100 -0.105 0.000 0.908 303 P CB -0.611 31.088 31.700 -0.001 0.000 0.791 304 Q N -0.814 118.959 119.800 -0.046 0.000 2.156 304 Q HA -0.230 4.108 4.340 -0.003 0.000 0.211 304 Q C 2.059 178.048 176.000 -0.018 0.000 0.995 304 Q CA 1.715 57.506 55.803 -0.019 0.000 0.877 304 Q CB -0.622 28.183 28.738 0.111 0.000 0.920 304 Q HN 0.209 nan 8.270 nan 0.000 0.416 305 I N -0.155 120.409 120.570 -0.010 0.000 2.133 305 I HA -0.237 3.931 4.170 -0.003 0.000 0.238 305 I C 2.291 178.250 176.117 -0.263 0.000 1.074 305 I CA 0.916 62.203 61.300 -0.022 0.000 1.342 305 I CB -0.392 37.513 38.000 -0.159 0.000 1.053 305 I HN 0.238 nan 8.210 nan 0.000 0.404 306 A N 0.812 123.248 122.820 -0.640 0.000 2.139 306 A HA -0.277 4.041 4.320 -0.003 0.000 0.221 306 A C 2.207 179.595 177.584 -0.327 0.000 1.159 306 A CA 1.850 53.532 52.037 -0.591 0.000 0.662 306 A CB -0.896 17.760 19.000 -0.573 0.000 0.796 306 A HN 0.717 nan 8.150 nan 0.000 0.463 307 Q N -1.745 117.806 119.800 -0.415 0.000 2.291 307 Q HA -0.094 4.244 4.340 -0.003 0.000 0.205 307 Q C 1.142 176.843 176.000 -0.498 0.000 0.970 307 Q CA 1.579 57.068 55.803 -0.524 0.000 0.876 307 Q CB -0.443 27.852 28.738 -0.738 0.000 0.935 307 Q HN 0.667 nan 8.270 nan 0.000 0.455 308 F N 0.786 120.661 119.950 -0.126 0.000 2.721 308 F HA 0.443 4.968 4.527 -0.003 0.000 0.301 308 F C 1.084 176.821 175.800 -0.106 0.000 1.096 308 F CA -0.435 57.506 58.000 -0.098 0.000 1.308 308 F CB 0.314 39.253 39.000 -0.102 0.000 1.086 308 F HN 0.040 nan 8.300 nan 0.000 0.587 309 A N 2.389 125.216 122.820 0.012 0.000 2.462 309 A HA 0.384 4.702 4.320 -0.003 0.000 0.243 309 A C -2.019 175.564 177.584 -0.001 0.000 1.076 309 A CA -0.968 51.056 52.037 -0.022 0.000 0.773 309 A CB -0.587 18.380 19.000 -0.055 0.000 1.010 309 A HN 0.005 nan 8.150 nan 0.000 0.493 310 P HA 0.313 nan 4.420 nan 0.000 0.286 310 P C 0.015 177.329 177.300 0.024 0.000 1.261 310 P CA -0.391 62.732 63.100 0.037 0.000 0.821 310 P CB 1.122 32.873 31.700 0.085 0.000 1.013 311 S N 1.363 117.083 115.700 0.033 0.000 2.566 311 S HA 0.169 4.637 4.470 -0.003 0.000 0.280 311 S C 1.561 176.208 174.600 0.077 0.000 1.343 311 S CA 0.086 58.309 58.200 0.039 0.000 1.036 311 S CB 0.033 63.259 63.200 0.044 0.000 0.866 311 S HN 0.613 nan 8.310 nan 0.000 0.526 312 A N 3.076 125.936 122.820 0.066 0.000 1.873 312 A HA -0.196 4.122 4.320 -0.003 0.000 0.219 312 A C 2.607 180.343 177.584 0.253 0.000 1.269 312 A CA 2.787 54.904 52.037 0.132 0.000 0.671 312 A CB -1.945 17.115 19.000 0.099 0.000 0.842 312 A HN 1.195 nan 8.150 nan 0.000 0.460 313 S N -1.002 114.801 115.700 0.172 0.000 2.372 313 S HA -0.147 4.321 4.470 -0.003 0.000 0.227 313 S C 2.170 176.861 174.600 0.151 0.000 1.044 313 S CA 2.100 60.394 58.200 0.156 0.000 1.050 313 S CB -0.588 62.664 63.200 0.087 0.000 0.901 313 S HN 1.020 nan 8.310 nan 0.000 0.447 314 A N 0.353 123.240 122.820 0.111 0.000 1.930 314 A HA 0.029 4.347 4.320 -0.003 0.000 0.217 314 A C 1.948 179.565 177.584 0.056 0.000 1.175 314 A CA 1.532 53.612 52.037 0.071 0.000 0.627 314 A CB -0.973 18.055 19.000 0.048 0.000 0.815 314 A HN 0.709 nan 8.150 nan 0.000 0.443 315 F N -0.323 119.590 119.950 -0.062 0.000 2.046 315 F HA -0.172 4.352 4.527 -0.005 0.000 0.297 315 F C 1.753 177.445 175.800 -0.181 0.000 1.123 315 F CA 1.844 59.732 58.000 -0.186 0.000 1.199 315 F CB -0.481 38.324 39.000 -0.324 0.000 0.972 315 F HN 0.170 nan 8.300 nan 0.000 0.474 316 F N 0.451 120.357 119.950 -0.074 0.000 2.802 316 F HA 0.124 4.651 4.527 -0.001 0.000 0.300 316 F C 2.306 178.027 175.800 -0.132 0.000 1.168 316 F CA 0.448 58.334 58.000 -0.189 0.000 1.433 316 F CB -0.318 38.729 39.000 0.077 0.000 1.115 316 F HN 0.177 nan 8.300 nan 0.000 0.582 317 G N -0.324 108.506 108.800 0.049 0.000 2.437 317 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.212 317 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.212 317 G C 1.499 176.375 174.900 -0.040 0.000 1.174 317 G CA 0.067 45.179 45.100 0.020 0.000 0.811 317 G HN 0.197 nan 8.290 nan 0.000 0.537 318 M N 1.075 120.627 119.600 -0.080 0.000 2.514 318 M HA 0.201 4.679 4.480 -0.003 0.000 0.258 318 M C 0.425 176.633 176.300 -0.153 0.000 1.119 318 M CA 0.257 55.501 55.300 -0.092 0.000 1.111 318 M CB 0.473 33.032 32.600 -0.069 0.000 1.390 318 M HN -0.036 nan 8.290 nan 0.000 0.475 319 S N 0.244 115.819 115.700 -0.208 0.000 2.565 319 S HA 0.478 4.946 4.470 -0.003 0.000 0.290 319 S C -0.176 174.295 174.600 -0.214 0.000 1.150 319 S CA -0.716 57.319 58.200 -0.275 0.000 1.058 319 S CB 1.526 64.413 63.200 -0.521 0.000 1.032 319 S HN 0.168 nan 8.310 nan 0.000 0.510 320 R N 1.605 121.981 120.500 -0.207 0.000 2.202 320 R HA 0.507 4.845 4.340 -0.003 0.000 0.334 320 R C -1.235 175.066 176.300 0.002 0.000 1.036 320 R CA -0.094 55.955 56.100 -0.086 0.000 0.878 320 R CB 0.064 30.336 30.300 -0.046 0.000 1.067 320 R HN 0.444 nan 8.270 nan 0.000 0.457 321 I N 2.321 122.910 120.570 0.032 0.000 2.441 321 I HA 0.631 4.799 4.170 -0.003 0.000 0.295 321 I C 0.665 176.859 176.117 0.129 0.000 0.994 321 I CA -0.103 61.259 61.300 0.103 0.000 1.144 321 I CB 2.304 40.414 38.000 0.183 0.000 1.314 321 I HN 0.679 nan 8.210 nan 0.000 0.445 322 G N 4.186 113.081 108.800 0.159 0.000 2.866 322 G HA2 0.704 4.662 3.960 -0.003 0.000 0.289 322 G HA3 0.704 4.662 3.960 -0.003 0.000 0.289 322 G C -1.600 173.402 174.900 0.169 0.000 1.396 322 G CA -0.682 44.501 45.100 0.139 0.000 0.848 322 G HN 0.374 nan 8.290 nan 0.000 0.515 323 M N 1.348 121.033 119.600 0.140 0.000 1.980 323 M HA 0.344 4.822 4.480 -0.003 0.000 0.282 323 M C -0.357 176.026 176.300 0.139 0.000 0.878 323 M CA -0.427 54.964 55.300 0.150 0.000 0.900 323 M CB 1.222 33.894 32.600 0.119 0.000 1.577 323 M HN 0.578 nan 8.290 nan 0.000 0.396 324 E N 2.803 123.107 120.200 0.174 0.000 2.338 324 E HA 0.431 4.779 4.350 -0.003 0.000 0.272 324 E C -1.512 175.189 176.600 0.168 0.000 1.029 324 E CA -0.311 56.171 56.400 0.137 0.000 0.872 324 E CB 0.948 30.713 29.700 0.107 0.000 1.015 324 E HN 0.490 nan 8.360 nan 0.000 0.417 325 V N 4.704 124.680 119.914 0.103 0.000 2.483 325 V HA 0.330 4.448 4.120 -0.003 0.000 0.297 325 V C 0.188 176.314 176.094 0.054 0.000 1.027 325 V CA -0.511 61.856 62.300 0.112 0.000 0.855 325 V CB 1.489 33.371 31.823 0.098 0.000 0.995 325 V HN 0.911 nan 8.190 nan 0.000 0.424 326 T N 2.195 116.781 114.554 0.054 0.000 2.858 326 T HA 0.569 4.917 4.350 -0.003 0.000 0.285 326 T C -1.903 172.813 174.700 0.027 0.000 1.052 326 T CA -1.811 60.284 62.100 -0.007 0.000 1.009 326 T CB 1.791 70.587 68.868 -0.120 0.000 1.241 326 T HN 0.315 nan 8.240 nan 0.000 0.542 327 P HA -0.208 nan 4.420 nan 0.000 0.220 327 P C 1.870 179.198 177.300 0.048 0.000 1.155 327 P CA 2.065 65.177 63.100 0.019 0.000 0.880 327 P CB -0.237 31.461 31.700 -0.003 0.000 0.790 328 S N -2.187 113.537 115.700 0.039 0.000 2.402 328 S HA 0.202 4.670 4.470 -0.003 0.000 0.229 328 S C 1.199 175.962 174.600 0.273 0.000 1.021 328 S CA 1.038 59.308 58.200 0.117 0.000 0.974 328 S CB -0.626 62.583 63.200 0.015 0.000 0.800 328 S HN 0.431 nan 8.310 nan 0.000 0.484 329 G N -0.717 108.257 108.800 0.289 0.000 2.288 329 G HA2 0.265 4.223 3.960 -0.003 0.000 0.227 329 G HA3 0.265 4.223 3.960 -0.003 0.000 0.227 329 G C -1.198 173.965 174.900 0.438 0.000 1.339 329 G CA -0.313 44.984 45.100 0.329 0.000 1.057 329 G HN 0.401 nan 8.290 nan 0.000 0.470 330 T N 0.686 115.471 114.554 0.385 0.000 2.812 330 T HA 0.603 4.951 4.350 -0.003 0.000 0.282 330 T C -1.617 173.241 174.700 0.264 0.000 0.990 330 T CA 0.010 62.313 62.100 0.338 0.000 0.960 330 T CB 1.177 70.135 68.868 0.149 0.000 0.948 330 T HN 0.495 nan 8.240 nan 0.000 0.438 331 W N 2.841 124.179 121.300 0.064 0.000 2.683 331 W HA 0.569 5.228 4.660 -0.002 0.000 0.329 331 W C -0.564 176.018 176.519 0.105 0.000 1.037 331 W CA -1.180 56.214 57.345 0.082 0.000 1.232 331 W CB 0.926 30.425 29.460 0.066 0.000 1.390 331 W HN 0.472 nan 8.180 nan 0.000 0.465 332 L N 4.863 126.241 121.223 0.259 0.000 2.385 332 L HA 0.379 4.717 4.340 -0.003 0.000 0.281 332 L C 0.795 177.884 176.870 0.364 0.000 1.106 332 L CA 0.318 55.328 54.840 0.285 0.000 0.856 332 L CB 0.134 42.357 42.059 0.273 0.000 1.186 332 L HN 0.494 nan 8.230 nan 0.000 0.453 333 T N 2.345 117.085 114.554 0.310 0.000 2.934 333 T HA 0.560 4.908 4.350 -0.003 0.000 0.283 333 T C -0.717 174.153 174.700 0.284 0.000 1.005 333 T CA -0.446 61.805 62.100 0.252 0.000 1.041 333 T CB 1.339 70.283 68.868 0.127 0.000 1.042 333 T HN 0.491 nan 8.240 nan 0.000 0.505 334 Y N -0.084 120.279 120.300 0.104 0.000 2.396 334 Y HA 0.560 5.109 4.550 -0.002 0.000 0.332 334 Y C -0.612 175.335 175.900 0.079 0.000 1.034 334 Y CA -1.256 56.854 58.100 0.017 0.000 1.057 334 Y CB 0.970 39.416 38.460 -0.022 0.000 1.220 334 Y HN 1.011 nan 8.280 nan 0.000 0.440 335 H N 2.422 121.488 119.070 -0.007 0.000 2.481 335 H HA 0.829 5.383 4.556 -0.003 0.000 0.333 335 H C -0.976 174.350 175.328 -0.002 0.000 1.066 335 H CA -0.946 55.081 56.048 -0.034 0.000 1.209 335 H CB 1.565 31.304 29.762 -0.038 0.000 1.445 335 H HN 1.162 nan 8.280 nan 0.000 0.488 336 G N 1.998 110.915 108.800 0.194 0.000 2.704 336 G HA2 0.577 4.535 3.960 -0.003 0.000 0.293 336 G HA3 0.577 4.535 3.960 -0.003 0.000 0.293 336 G C -1.886 173.070 174.900 0.094 0.000 1.421 336 G CA -0.288 44.824 45.100 0.019 0.000 0.870 336 G HN 0.780 nan 8.290 nan 0.000 0.492 337 A N 0.522 123.352 122.820 0.016 0.000 2.371 337 A HA 0.874 5.192 4.320 -0.003 0.000 0.311 337 A C -1.122 176.470 177.584 0.014 0.000 1.068 337 A CA -0.610 51.448 52.037 0.035 0.000 0.744 337 A CB 1.404 20.432 19.000 0.047 0.000 1.239 337 A HN 0.947 nan 8.150 nan 0.000 0.435 338 I N 1.617 122.201 120.570 0.023 0.000 2.865 338 I HA 0.472 4.640 4.170 -0.003 0.000 0.302 338 I C -0.898 175.247 176.117 0.046 0.000 1.140 338 I CA -0.753 60.568 61.300 0.036 0.000 1.021 338 I CB 2.343 40.371 38.000 0.047 0.000 1.233 338 I HN 0.758 nan 8.210 nan 0.000 0.427 339 K N 7.143 127.592 120.400 0.082 0.000 2.207 339 K HA 0.530 4.848 4.320 -0.003 0.000 0.255 339 K C -1.585 175.120 176.600 0.175 0.000 0.941 339 K CA -0.684 55.663 56.287 0.100 0.000 0.825 339 K CB 2.037 34.584 32.500 0.078 0.000 1.119 339 K HN 0.525 nan 8.250 nan 0.000 0.430 340 L N 2.084 123.435 121.223 0.214 0.000 2.276 340 L HA 0.131 4.469 4.340 -0.003 0.000 0.286 340 L C 0.307 177.363 176.870 0.310 0.000 1.061 340 L CA -0.719 54.361 54.840 0.399 0.000 0.807 340 L CB 0.872 43.281 42.059 0.583 0.000 1.177 340 L HN 0.709 nan 8.230 nan 0.000 0.429 341 D N 2.917 123.462 120.400 0.243 0.000 2.357 341 D HA -0.097 4.541 4.640 -0.003 0.000 0.265 341 D C 0.908 177.021 176.300 -0.312 0.000 1.334 341 D CA 0.181 54.189 54.000 0.014 0.000 0.984 341 D CB 0.564 41.398 40.800 0.057 0.000 1.077 341 D HN 0.451 nan 8.370 nan 0.000 0.514 342 D N 3.118 123.066 120.400 -0.752 0.000 2.311 342 D HA -0.163 4.475 4.640 -0.003 0.000 0.212 342 D C 1.214 177.031 176.300 -0.804 0.000 0.972 342 D CA 1.051 54.145 54.000 -1.510 0.000 0.887 342 D CB 0.522 40.847 40.800 -0.792 0.000 0.915 342 D HN 0.424 nan 8.370 nan 0.000 0.497 343 K N 0.344 120.522 120.400 -0.370 0.000 2.078 343 K HA -0.009 4.309 4.320 -0.003 0.000 0.203 343 K C 0.836 177.401 176.600 -0.058 0.000 1.043 343 K CA 0.012 56.202 56.287 -0.162 0.000 0.960 343 K CB -0.087 32.354 32.500 -0.099 0.000 0.761 343 K HN 0.064 nan 8.250 nan 0.000 0.448 344 D N 1.380 121.770 120.400 -0.017 0.000 2.703 344 D HA -0.092 4.546 4.640 -0.003 0.000 0.225 344 D C -1.757 174.618 176.300 0.125 0.000 1.119 344 D CA -0.703 53.339 54.000 0.070 0.000 0.845 344 D CB 0.945 41.815 40.800 0.116 0.000 1.182 344 D HN -0.100 nan 8.370 nan 0.000 0.493 345 P HA -0.176 nan 4.420 nan 0.000 0.215 345 P C 0.815 178.191 177.300 0.127 0.000 1.157 345 P CA 1.569 64.724 63.100 0.093 0.000 0.868 345 P CB -0.122 31.615 31.700 0.062 0.000 0.788 346 Q N -1.463 118.413 119.800 0.128 0.000 2.265 346 Q HA 0.045 4.383 4.340 -0.003 0.000 0.217 346 Q C 0.952 177.051 176.000 0.164 0.000 0.916 346 Q CA -0.081 55.796 55.803 0.123 0.000 0.948 346 Q CB -1.225 27.569 28.738 0.094 0.000 1.020 346 Q HN 0.100 nan 8.270 nan 0.000 0.462 347 F N 1.022 121.007 119.950 0.059 0.000 2.771 347 F HA 0.095 4.620 4.527 -0.004 0.000 0.299 347 F C 1.665 177.490 175.800 0.042 0.000 1.177 347 F CA 0.563 58.598 58.000 0.058 0.000 1.450 347 F CB 0.275 39.304 39.000 0.048 0.000 1.114 347 F HN 0.183 nan 8.300 nan 0.000 0.587 348 K N 0.291 120.711 120.400 0.032 0.000 2.102 348 K HA -0.053 4.265 4.320 -0.003 0.000 0.208 348 K C 1.561 178.117 176.600 -0.073 0.000 1.027 348 K CA 1.389 57.658 56.287 -0.030 0.000 0.958 348 K CB -0.392 32.125 32.500 0.028 0.000 0.819 348 K HN 0.079 nan 8.250 nan 0.000 0.453 349 D N 1.097 121.486 120.400 -0.019 0.000 2.191 349 D HA -0.262 4.376 4.640 -0.003 0.000 0.190 349 D C 1.666 177.949 176.300 -0.029 0.000 1.007 349 D CA 1.641 55.633 54.000 -0.013 0.000 0.865 349 D CB -0.560 40.256 40.800 0.026 0.000 0.929 349 D HN 0.253 nan 8.370 nan 0.000 0.447 350 N N -0.197 118.485 118.700 -0.030 0.000 2.142 350 N HA -0.082 4.656 4.740 -0.003 0.000 0.186 350 N C 1.862 177.290 175.510 -0.138 0.000 1.023 350 N CA 0.347 53.387 53.050 -0.017 0.000 0.852 350 N CB -0.363 38.159 38.487 0.059 0.000 0.998 350 N HN 0.119 nan 8.380 nan 0.000 0.424 351 V N 1.275 121.024 119.914 -0.274 0.000 2.358 351 V HA -0.131 3.987 4.120 -0.003 0.000 0.246 351 V C 2.082 178.089 176.094 -0.145 0.000 1.047 351 V CA 1.112 63.246 62.300 -0.277 0.000 1.035 351 V CB -0.195 31.389 31.823 -0.398 0.000 0.658 351 V HN 0.185 nan 8.190 nan 0.000 0.452 352 I N -0.740 119.763 120.570 -0.112 0.000 2.179 352 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 352 I C 2.413 178.500 176.117 -0.050 0.000 1.088 352 I CA 1.186 62.443 61.300 -0.073 0.000 1.357 352 I CB -0.510 37.453 38.000 -0.060 0.000 1.051 352 I HN 0.282 nan 8.210 nan 0.000 0.409 353 L N 0.785 121.992 121.223 -0.026 0.000 1.970 353 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 353 L C 2.498 179.431 176.870 0.106 0.000 1.071 353 L CA 1.967 56.836 54.840 0.048 0.000 0.751 353 L CB -1.093 41.011 42.059 0.076 0.000 0.889 353 L HN 0.312 nan 8.230 nan 0.000 0.432 354 L N 0.214 121.476 121.223 0.064 0.000 2.043 354 L HA -0.282 4.056 4.340 -0.003 0.000 0.212 354 L C 2.132 179.050 176.870 0.079 0.000 1.075 354 L CA 2.207 57.120 54.840 0.122 0.000 0.752 354 L CB -1.068 40.980 42.059 -0.017 0.000 0.891 354 L HN 0.438 nan 8.230 nan 0.000 0.432 355 N N -0.051 118.644 118.700 -0.009 0.000 2.058 355 N HA -0.210 4.528 4.740 -0.003 0.000 0.191 355 N C 1.691 177.134 175.510 -0.111 0.000 1.037 355 N CA 1.192 54.215 53.050 -0.045 0.000 0.848 355 N CB -0.211 38.247 38.487 -0.049 0.000 1.021 355 N HN 0.232 nan 8.380 nan 0.000 0.422 356 K N -0.203 120.115 120.400 -0.137 0.000 2.318 356 K HA -0.239 4.079 4.320 -0.003 0.000 0.204 356 K C 0.778 177.065 176.600 -0.522 0.000 1.044 356 K CA 1.543 57.668 56.287 -0.271 0.000 0.932 356 K CB -0.108 32.242 32.500 -0.251 0.000 0.734 356 K HN 0.501 nan 8.250 nan 0.000 0.473 357 H N -1.917 116.944 119.070 -0.348 0.000 2.927 357 H HA 0.109 4.663 4.556 -0.003 0.000 0.255 357 H C 1.443 176.344 175.328 -0.712 0.000 0.974 357 H CA 0.011 55.634 56.048 -0.709 0.000 1.199 357 H CB 0.519 29.452 29.762 -1.381 0.000 1.447 357 H HN 0.016 nan 8.280 nan 0.000 0.467 358 I N 0.581 120.989 120.570 -0.269 0.000 2.876 358 I HA -0.051 4.117 4.170 -0.003 0.000 0.264 358 I C -0.100 175.874 176.117 -0.238 0.000 1.204 358 I CA 1.206 62.444 61.300 -0.104 0.000 1.485 358 I CB -0.024 38.048 38.000 0.120 0.000 1.103 358 I HN 0.165 nan 8.210 nan 0.000 0.446 359 D N 1.630 121.909 120.400 -0.202 0.000 2.485 359 D HA 0.468 5.106 4.640 -0.003 0.000 0.221 359 D C 0.161 176.339 176.300 -0.203 0.000 1.112 359 D CA 0.154 54.057 54.000 -0.163 0.000 0.911 359 D CB 0.978 41.756 40.800 -0.036 0.000 1.019 359 D HN 0.349 nan 8.370 nan 0.000 0.516 360 A N 3.473 126.111 122.820 -0.302 0.000 2.574 360 A HA 0.061 4.380 4.320 -0.003 0.000 0.246 360 A C 0.556 178.059 177.584 -0.134 0.000 1.025 360 A CA -0.308 51.610 52.037 -0.199 0.000 1.043 360 A CB -0.403 18.463 19.000 -0.224 0.000 1.177 360 A HN 0.421 nan 8.150 nan 0.000 0.526 361 Y N 1.090 121.375 120.300 -0.024 0.000 1.993 361 Y HA -0.180 4.368 4.550 -0.003 0.000 0.267 361 Y C 1.503 177.395 175.900 -0.014 0.000 1.155 361 Y CA 1.959 60.053 58.100 -0.010 0.000 1.105 361 Y CB -0.324 38.131 38.460 -0.007 0.000 0.960 361 Y HN 0.235 nan 8.280 nan 0.000 0.486 362 K N 2.027 122.563 120.400 0.226 0.000 2.021 362 K HA 0.351 4.669 4.320 -0.003 0.000 0.238 362 K C -0.418 176.212 176.600 0.050 0.000 1.149 362 K CA 1.147 57.497 56.287 0.105 0.000 1.105 362 K CB -0.941 31.611 32.500 0.087 0.000 1.246 362 K HN 0.597 nan 8.250 nan 0.000 0.307 363 T N 0.000 114.574 114.554 0.034 0.000 3.816 363 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 363 T CA 0.000 nan 62.100 nan 0.000 1.349 363 T CB 0.000 nan 68.868 nan 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658