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_H DATA FIRST_RESID 256 DATA SEQUENCE SKKPRQKRTA TKQYNVTQAF GRRGPEQTQG NFGDQDLIRQ GTDYKHWPQI DATA SEQUENCE AQFAPSASAF FGMSRIGMEV TPSGTWLTYH GAIKLDDKDP QFKDNVILLN DATA SEQUENCE KHIDAYKTFP 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 256 S HA 0.000 nan 4.470 nan 0.000 0.327 256 S C 0.000 174.512 174.600 -0.147 0.000 1.055 256 S CA 0.000 58.098 58.200 -0.171 0.000 1.107 256 S CB 0.000 63.055 63.200 -0.242 0.000 0.593 257 K N 1.999 122.354 120.400 -0.076 0.000 2.778 257 K HA 0.551 4.870 4.320 -0.001 0.000 0.238 257 K C -0.046 176.538 176.600 -0.027 0.000 1.233 257 K CA -0.685 55.582 56.287 -0.033 0.000 1.195 257 K CB 0.049 32.541 32.500 -0.013 0.000 1.743 257 K HN 0.666 nan 8.250 nan 0.000 0.418 258 K N 1.930 122.305 120.400 -0.041 0.000 2.319 258 K HA 0.222 4.541 4.320 -0.001 0.000 0.265 258 K C -2.334 174.277 176.600 0.019 0.000 1.000 258 K CA -1.409 54.867 56.287 -0.019 0.000 0.943 258 K CB 0.519 33.002 32.500 -0.030 0.000 0.950 258 K HN 0.281 nan 8.250 nan 0.000 0.485 259 P HA 0.036 nan 4.420 nan 0.000 0.267 259 P C 0.146 177.492 177.300 0.076 0.000 1.200 259 P CA -0.244 62.878 63.100 0.037 0.000 0.772 259 P CB 0.692 32.406 31.700 0.023 0.000 0.855 260 R N 2.277 122.835 120.500 0.098 0.000 2.081 260 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 260 R C 2.096 178.498 176.300 0.170 0.000 1.131 260 R CA 1.716 57.919 56.100 0.170 0.000 0.960 260 R CB -0.573 29.830 30.300 0.172 0.000 0.856 260 R HN 0.629 nan 8.270 nan 0.000 0.436 261 Q N 0.396 120.248 119.800 0.085 0.000 2.152 261 Q HA -0.173 4.167 4.340 -0.001 0.000 0.206 261 Q C 0.803 176.814 176.000 0.018 0.000 0.985 261 Q CA 1.288 57.096 55.803 0.008 0.000 0.863 261 Q CB -0.267 28.456 28.738 -0.025 0.000 0.904 261 Q HN 0.085 nan 8.270 nan 0.000 0.422 262 K N 0.872 121.305 120.400 0.054 0.000 2.417 262 K HA 0.216 4.535 4.320 -0.001 0.000 0.196 262 K C 0.324 176.973 176.600 0.080 0.000 1.023 262 K CA -0.014 56.298 56.287 0.041 0.000 1.122 262 K CB 0.347 32.860 32.500 0.022 0.000 0.850 262 K HN 0.182 nan 8.250 nan 0.000 0.521 263 R N 1.362 121.965 120.500 0.171 0.000 2.390 263 R HA 0.141 4.480 4.340 -0.001 0.000 0.291 263 R C -0.026 176.410 176.300 0.226 0.000 1.070 263 R CA 0.077 56.300 56.100 0.205 0.000 1.014 263 R CB 0.731 31.224 30.300 0.321 0.000 1.007 263 R HN 0.024 nan 8.270 nan 0.000 0.466 264 T N -0.323 114.295 114.554 0.108 0.000 2.842 264 T HA 0.535 4.884 4.350 -0.001 0.000 0.308 264 T C -0.024 174.691 174.700 0.024 0.000 1.041 264 T CA -0.951 61.188 62.100 0.065 0.000 0.964 264 T CB 1.598 70.469 68.868 0.006 0.000 0.972 264 T HN 0.583 nan 8.240 nan 0.000 0.460 265 A N 4.071 126.859 122.820 -0.053 0.000 2.450 265 A HA 0.661 4.981 4.320 -0.001 0.000 0.255 265 A C 0.897 178.406 177.584 -0.125 0.000 1.096 265 A CA -0.343 51.607 52.037 -0.146 0.000 0.778 265 A CB -0.135 18.635 19.000 -0.384 0.000 1.031 265 A HN 1.215 nan 8.150 nan 0.000 0.494 266 T N -0.315 114.210 114.554 -0.048 0.000 2.804 266 T HA 0.467 4.816 4.350 -0.001 0.000 0.290 266 T C 0.811 175.490 174.700 -0.034 0.000 1.099 266 T CA -0.666 61.402 62.100 -0.053 0.000 1.011 266 T CB 1.202 70.060 68.868 -0.017 0.000 1.291 266 T HN 0.465 nan 8.240 nan 0.000 0.523 267 K N 0.258 120.646 120.400 -0.019 0.000 2.057 267 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 267 K C 2.315 178.915 176.600 -0.001 0.000 1.049 267 K CA 2.001 58.281 56.287 -0.011 0.000 0.931 267 K CB -0.273 32.230 32.500 0.004 0.000 0.714 267 K HN 0.727 nan 8.250 nan 0.000 0.440 268 Q N -0.946 118.866 119.800 0.019 0.000 2.439 268 Q HA -0.162 4.178 4.340 -0.001 0.000 0.211 268 Q C -0.003 176.061 176.000 0.106 0.000 0.978 268 Q CA 1.263 57.090 55.803 0.040 0.000 0.897 268 Q CB -0.236 28.520 28.738 0.029 0.000 0.956 268 Q HN 0.389 nan 8.270 nan 0.000 0.483 269 Y N 1.229 121.477 120.300 -0.086 0.000 2.517 269 Y HA 0.271 4.819 4.550 -0.004 0.000 0.328 269 Y C -1.045 174.760 175.900 -0.158 0.000 1.130 269 Y CA -1.144 56.888 58.100 -0.114 0.000 1.280 269 Y CB 0.285 38.675 38.460 -0.117 0.000 1.101 269 Y HN 0.088 nan 8.280 nan 0.000 0.610 270 N N 1.359 119.884 118.700 -0.293 0.000 2.178 270 N HA -0.093 4.647 4.740 -0.001 0.000 0.220 270 N C 0.953 176.186 175.510 -0.462 0.000 1.292 270 N CA 0.388 53.263 53.050 -0.290 0.000 0.871 270 N CB 0.965 39.334 38.487 -0.196 0.000 1.085 270 N HN 0.307 nan 8.380 nan 0.000 0.438 271 V N 0.435 120.165 119.914 -0.307 0.000 2.270 271 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 271 V C 2.605 178.545 176.094 -0.257 0.000 1.043 271 V CA 2.015 64.133 62.300 -0.303 0.000 1.014 271 V CB -0.815 31.013 31.823 0.008 0.000 0.645 271 V HN 0.843 nan 8.190 nan 0.000 0.447 272 T N -0.513 113.957 114.554 -0.139 0.000 2.624 272 T HA -0.319 4.031 4.350 -0.001 0.000 0.268 272 T C 1.967 176.558 174.700 -0.180 0.000 1.041 272 T CA 2.380 64.424 62.100 -0.094 0.000 1.159 272 T CB -0.239 68.599 68.868 -0.050 0.000 0.863 272 T HN 0.635 nan 8.240 nan 0.000 0.434 273 Q N 0.417 120.029 119.800 -0.314 0.000 2.045 273 Q HA -0.141 4.199 4.340 -0.001 0.000 0.206 273 Q C 2.685 178.382 176.000 -0.506 0.000 0.991 273 Q CA 1.742 57.292 55.803 -0.422 0.000 0.851 273 Q CB -0.460 27.907 28.738 -0.617 0.000 0.911 273 Q HN 0.637 nan 8.270 nan 0.000 0.418 274 A N 0.621 122.962 122.820 -0.797 0.000 1.841 274 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 274 A C 1.596 179.064 177.584 -0.193 0.000 1.199 274 A CA 1.528 53.148 52.037 -0.695 0.000 0.621 274 A CB -0.639 17.354 19.000 -1.678 0.000 0.835 274 A HN 0.441 nan 8.150 nan 0.000 0.445 275 F N -1.602 118.322 119.950 -0.043 0.000 2.706 275 F HA 0.427 4.953 4.527 -0.002 0.000 0.313 275 F C 1.384 177.191 175.800 0.012 0.000 1.096 275 F CA -0.002 58.006 58.000 0.013 0.000 1.219 275 F CB 0.614 39.628 39.000 0.024 0.000 1.051 275 F HN 0.622 nan 8.300 nan 0.000 0.568 276 G N 1.661 110.541 108.800 0.133 0.000 2.660 276 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.215 276 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.215 276 G C -0.653 174.282 174.900 0.059 0.000 1.345 276 G CA -1.124 44.020 45.100 0.074 0.000 0.877 276 G HN 0.112 nan 8.290 nan 0.000 0.549 277 R N 0.892 121.410 120.500 0.029 0.000 2.438 277 R HA 0.256 4.596 4.340 -0.001 0.000 0.287 277 R C 0.754 177.030 176.300 -0.040 0.000 1.077 277 R CA -0.623 55.480 56.100 0.006 0.000 1.034 277 R CB 0.531 30.824 30.300 -0.011 0.000 0.993 277 R HN 0.612 nan 8.270 nan 0.000 0.459 278 R N 1.435 121.892 120.500 -0.072 0.000 2.522 278 R HA 0.236 4.575 4.340 -0.001 0.000 0.284 278 R C 0.450 176.405 176.300 -0.575 0.000 1.032 278 R CA -0.013 55.917 56.100 -0.283 0.000 1.049 278 R CB 0.239 30.373 30.300 -0.277 0.000 0.956 278 R HN 0.843 nan 8.270 nan 0.000 0.422 279 G N 2.029 110.421 108.800 -0.681 0.000 2.871 279 G HA2 0.410 4.369 3.960 -0.001 0.000 0.282 279 G HA3 0.410 4.369 3.960 -0.001 0.000 0.282 279 G C -2.396 172.236 174.900 -0.447 0.000 1.212 279 G CA -0.642 44.064 45.100 -0.657 0.000 0.812 279 G HN 0.318 nan 8.290 nan 0.000 0.547 280 P HA 0.261 nan 4.420 nan 0.000 0.252 280 P C 0.334 177.602 177.300 -0.055 0.000 1.218 280 P CA 0.140 63.224 63.100 -0.027 0.000 0.807 280 P CB 0.627 32.344 31.700 0.029 0.000 1.072 281 E N 0.503 120.655 120.200 -0.080 0.000 2.410 281 E HA -0.020 4.330 4.350 -0.001 0.000 0.255 281 E C 1.786 178.327 176.600 -0.099 0.000 1.194 281 E CA 0.062 56.411 56.400 -0.085 0.000 0.955 281 E CB 0.364 30.011 29.700 -0.088 0.000 0.988 281 E HN 0.118 nan 8.360 nan 0.000 0.461 282 Q N 0.234 119.962 119.800 -0.120 0.000 2.096 282 Q HA -0.119 4.221 4.340 -0.001 0.000 0.197 282 Q C 1.747 177.647 176.000 -0.167 0.000 0.964 282 Q CA 1.852 57.568 55.803 -0.145 0.000 0.838 282 Q CB -0.921 27.709 28.738 -0.180 0.000 0.906 282 Q HN 0.709 nan 8.270 nan 0.000 0.444 283 T N -1.864 112.573 114.554 -0.194 0.000 3.007 283 T HA -0.077 4.272 4.350 -0.001 0.000 0.270 283 T C 0.864 175.505 174.700 -0.100 0.000 1.107 283 T CA 0.457 62.432 62.100 -0.209 0.000 1.118 283 T CB -0.021 68.699 68.868 -0.247 0.000 0.889 283 T HN 0.137 nan 8.240 nan 0.000 0.506 284 Q N 1.280 121.023 119.800 -0.095 0.000 2.327 284 Q HA 0.539 4.879 4.340 -0.001 0.000 0.254 284 Q C 0.430 176.394 176.000 -0.059 0.000 0.952 284 Q CA 0.090 55.846 55.803 -0.079 0.000 0.884 284 Q CB 0.950 29.614 28.738 -0.124 0.000 1.224 284 Q HN 0.527 nan 8.270 nan 0.000 0.422 285 G N 2.322 111.104 108.800 -0.031 0.000 2.378 285 G HA2 0.087 4.046 3.960 -0.001 0.000 0.255 285 G HA3 0.087 4.046 3.960 -0.001 0.000 0.255 285 G C 0.266 175.135 174.900 -0.052 0.000 1.270 285 G CA -0.348 44.754 45.100 0.003 0.000 0.876 285 G HN 0.854 nan 8.290 nan 0.000 0.521 286 N N 1.981 120.688 118.700 0.012 0.000 2.184 286 N HA 0.066 4.805 4.740 -0.001 0.000 0.206 286 N C -0.348 175.250 175.510 0.147 0.000 1.151 286 N CA -0.563 52.489 53.050 0.004 0.000 0.878 286 N CB 0.278 38.795 38.487 0.050 0.000 1.014 286 N HN 0.346 nan 8.380 nan 0.000 0.512 287 F N 1.381 121.368 119.950 0.061 0.000 2.410 287 F HA 0.594 5.118 4.527 -0.004 0.000 0.349 287 F C 0.368 176.255 175.800 0.145 0.000 1.117 287 F CA 0.339 58.405 58.000 0.110 0.000 1.104 287 F CB 1.066 40.123 39.000 0.095 0.000 1.122 287 F HN 0.231 nan 8.300 nan 0.000 0.483 288 G N 5.807 114.578 108.800 -0.048 0.000 2.661 288 G HA2 0.016 3.976 3.960 -0.001 0.000 0.262 288 G HA3 0.016 3.976 3.960 -0.001 0.000 0.262 288 G C -1.672 173.386 174.900 0.263 0.000 1.310 288 G CA -0.872 44.335 45.100 0.178 0.000 1.160 288 G HN 0.854 nan 8.290 nan 0.000 0.598 289 D N 2.590 123.210 120.400 0.368 0.000 2.443 289 D HA 0.071 4.710 4.640 -0.001 0.000 0.239 289 D C 1.499 177.978 176.300 0.298 0.000 1.136 289 D CA 0.097 54.321 54.000 0.373 0.000 0.879 289 D CB 0.933 41.766 40.800 0.054 0.000 1.195 289 D HN 0.549 nan 8.370 nan 0.000 0.443 290 Q N 1.811 121.709 119.800 0.162 0.000 2.167 290 Q HA -0.286 4.053 4.340 -0.001 0.000 0.218 290 Q C 1.101 177.053 176.000 -0.079 0.000 1.033 290 Q CA 2.610 58.270 55.803 -0.238 0.000 0.918 290 Q CB -0.136 28.289 28.738 -0.521 0.000 1.019 290 Q HN 0.635 nan 8.270 nan 0.000 0.417 291 D N 0.047 120.433 120.400 -0.023 0.000 2.178 291 D HA -0.093 4.546 4.640 -0.001 0.000 0.202 291 D C 1.773 178.034 176.300 -0.065 0.000 0.974 291 D CA 0.563 54.579 54.000 0.027 0.000 0.841 291 D CB -0.178 40.721 40.800 0.165 0.000 0.953 291 D HN 0.207 nan 8.370 nan 0.000 0.478 292 L N 0.152 121.260 121.223 -0.192 0.000 2.072 292 L HA -0.052 4.287 4.340 -0.001 0.000 0.205 292 L C 2.141 178.987 176.870 -0.040 0.000 1.079 292 L CA 0.713 55.367 54.840 -0.311 0.000 0.752 292 L CB 0.011 41.913 42.059 -0.261 0.000 0.906 292 L HN -0.038 nan 8.230 nan 0.000 0.436 293 I N -0.091 120.503 120.570 0.040 0.000 2.142 293 I HA -0.326 3.843 4.170 -0.001 0.000 0.240 293 I C 3.210 179.321 176.117 -0.011 0.000 1.078 293 I CA 1.542 62.875 61.300 0.055 0.000 1.343 293 I CB -0.675 37.388 38.000 0.105 0.000 1.046 293 I HN 0.237 nan 8.210 nan 0.000 0.405 294 R N 0.650 121.139 120.500 -0.019 0.000 2.096 294 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 294 R C 1.899 178.189 176.300 -0.018 0.000 1.127 294 R CA 1.772 57.856 56.100 -0.027 0.000 0.968 294 R CB -1.349 28.940 30.300 -0.018 0.000 0.861 294 R HN 0.564 nan 8.270 nan 0.000 0.440 295 Q N -1.291 118.515 119.800 0.010 0.000 2.319 295 Q HA 0.259 4.598 4.340 -0.001 0.000 0.209 295 Q C 1.543 177.538 176.000 -0.007 0.000 0.884 295 Q CA 0.069 55.898 55.803 0.043 0.000 0.938 295 Q CB 0.754 29.587 28.738 0.158 0.000 1.098 295 Q HN 0.701 nan 8.270 nan 0.000 0.517 296 G N 1.827 110.591 108.800 -0.061 0.000 2.660 296 G HA2 -0.485 3.475 3.960 -0.001 0.000 0.338 296 G HA3 -0.485 3.475 3.960 -0.001 0.000 0.338 296 G C 1.018 175.723 174.900 -0.324 0.000 1.336 296 G CA 1.593 46.585 45.100 -0.180 0.000 0.990 296 G HN 0.447 nan 8.290 nan 0.000 0.537 297 T N -2.175 112.012 114.554 -0.613 0.000 3.035 297 T HA 0.045 4.394 4.350 -0.001 0.000 0.268 297 T C 1.558 176.101 174.700 -0.261 0.000 1.109 297 T CA 1.822 63.360 62.100 -0.937 0.000 1.119 297 T CB -0.077 68.284 68.868 -0.845 0.000 0.900 297 T HN 0.416 nan 8.240 nan 0.000 0.503 298 D N 0.481 120.827 120.400 -0.090 0.000 2.392 298 D HA 0.006 4.646 4.640 -0.001 0.000 0.228 298 D C 0.288 176.686 176.300 0.163 0.000 1.003 298 D CA 0.198 54.219 54.000 0.035 0.000 0.917 298 D CB -0.487 40.330 40.800 0.028 0.000 0.890 298 D HN 0.509 nan 8.370 nan 0.000 0.532 299 Y N 2.168 122.531 120.300 0.105 0.000 2.717 299 Y HA -0.113 4.441 4.550 0.007 0.000 0.330 299 Y C 1.575 177.634 175.900 0.265 0.000 1.217 299 Y CA -0.255 57.985 58.100 0.232 0.000 1.506 299 Y CB 0.684 39.346 38.460 0.337 0.000 1.268 299 Y HN -0.263 nan 8.280 nan 0.000 0.561 300 K N 2.843 123.170 120.400 -0.122 0.000 2.103 300 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 300 K C 0.451 176.787 176.600 -0.440 0.000 1.048 300 K CA 2.182 58.332 56.287 -0.228 0.000 0.930 300 K CB -0.120 32.275 32.500 -0.175 0.000 0.716 300 K HN 0.890 nan 8.250 nan 0.000 0.444 301 H N -1.527 117.165 119.070 -0.630 0.000 2.505 301 H HA 0.060 4.624 4.556 0.014 0.000 0.286 301 H C 0.573 175.799 175.328 -0.170 0.000 1.072 301 H CA -0.369 55.472 56.048 -0.344 0.000 1.141 301 H CB -0.198 29.408 29.762 -0.260 0.000 1.550 301 H HN 0.303 nan 8.280 nan 0.000 0.547 302 W N 2.722 123.964 121.300 -0.096 0.000 2.290 302 W HA -0.190 4.462 4.660 -0.013 0.000 0.323 302 W C -1.473 175.119 176.519 0.121 0.000 1.260 302 W CA 1.730 59.194 57.345 0.198 0.000 1.266 302 W CB -1.269 28.322 29.460 0.218 0.000 1.149 302 W HN 0.264 nan 8.180 nan 0.000 0.482 303 P HA -0.245 nan 4.420 nan 0.000 0.215 303 P C 1.691 178.829 177.300 -0.270 0.000 1.157 303 P CA 2.420 65.363 63.100 -0.261 0.000 0.868 303 P CB -0.639 31.022 31.700 -0.064 0.000 0.788 304 Q N -0.950 118.774 119.800 -0.128 0.000 2.389 304 Q HA -0.182 4.158 4.340 -0.001 0.000 0.213 304 Q C 1.680 177.706 176.000 0.042 0.000 0.989 304 Q CA 1.078 56.866 55.803 -0.026 0.000 0.891 304 Q CB -0.382 28.410 28.738 0.089 0.000 0.923 304 Q HN 0.302 nan 8.270 nan 0.000 0.455 305 I N -1.322 119.162 120.570 -0.143 0.000 2.685 305 I HA -0.054 4.116 4.170 -0.001 0.000 0.251 305 I C 2.277 178.196 176.117 -0.331 0.000 1.102 305 I CA 0.587 61.807 61.300 -0.133 0.000 1.442 305 I CB -0.420 37.397 38.000 -0.304 0.000 1.194 305 I HN 0.079 nan 8.210 nan 0.000 0.448 306 A N 1.757 124.112 122.820 -0.775 0.000 1.896 306 A HA -0.370 3.950 4.320 -0.001 0.000 0.220 306 A C 2.222 179.624 177.584 -0.303 0.000 1.206 306 A CA 2.762 54.439 52.037 -0.601 0.000 0.647 306 A CB -1.299 17.351 19.000 -0.584 0.000 0.828 306 A HN 0.667 nan 8.150 nan 0.000 0.455 307 Q N -1.656 117.926 119.800 -0.363 0.000 2.315 307 Q HA -0.225 4.114 4.340 -0.001 0.000 0.213 307 Q C 1.448 177.150 176.000 -0.498 0.000 0.994 307 Q CA 2.145 57.670 55.803 -0.463 0.000 0.906 307 Q CB -0.754 27.571 28.738 -0.690 0.000 0.918 307 Q HN 0.703 nan 8.270 nan 0.000 0.427 308 F N 0.720 120.600 119.950 -0.117 0.000 2.765 308 F HA 0.380 4.906 4.527 -0.002 0.000 0.302 308 F C 1.047 176.798 175.800 -0.082 0.000 1.111 308 F CA -0.266 57.686 58.000 -0.081 0.000 1.359 308 F CB 0.224 39.180 39.000 -0.072 0.000 1.097 308 F HN 0.051 nan 8.300 nan 0.000 0.577 309 A N 2.314 125.140 122.820 0.010 0.000 2.401 309 A HA 0.374 4.693 4.320 -0.001 0.000 0.259 309 A C -1.945 175.641 177.584 0.002 0.000 1.103 309 A CA -1.347 50.687 52.037 -0.005 0.000 0.789 309 A CB -0.511 18.471 19.000 -0.031 0.000 1.035 309 A HN -0.038 nan 8.150 nan 0.000 0.491 310 P HA 0.122 nan 4.420 nan 0.000 0.267 310 P C -0.049 177.239 177.300 -0.020 0.000 1.205 310 P CA 0.072 63.195 63.100 0.038 0.000 0.765 310 P CB 0.584 32.368 31.700 0.141 0.000 0.828 311 S N 1.789 117.490 115.700 0.001 0.000 2.596 311 S HA 0.224 4.694 4.470 -0.001 0.000 0.260 311 S C 1.800 176.414 174.600 0.023 0.000 1.336 311 S CA -0.025 58.174 58.200 -0.002 0.000 0.993 311 S CB 0.465 63.675 63.200 0.016 0.000 0.923 311 S HN 0.605 nan 8.310 nan 0.000 0.567 312 A N 1.503 124.347 122.820 0.039 0.000 1.873 312 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 312 A C 2.413 180.168 177.584 0.285 0.000 1.193 312 A CA 2.318 54.443 52.037 0.147 0.000 0.629 312 A CB -1.448 17.658 19.000 0.176 0.000 0.826 312 A HN 0.684 nan 8.150 nan 0.000 0.447 313 S N -0.819 114.998 115.700 0.195 0.000 2.368 313 S HA -0.168 4.302 4.470 -0.001 0.000 0.226 313 S C 2.143 176.853 174.600 0.183 0.000 1.044 313 S CA 2.009 60.320 58.200 0.185 0.000 1.062 313 S CB -0.478 62.785 63.200 0.103 0.000 0.931 313 S HN 0.903 nan 8.310 nan 0.000 0.440 314 A N -0.554 122.343 122.820 0.128 0.000 2.016 314 A HA 0.131 4.450 4.320 -0.001 0.000 0.217 314 A C 1.898 179.538 177.584 0.092 0.000 1.162 314 A CA 1.007 53.101 52.037 0.094 0.000 0.662 314 A CB -0.697 18.342 19.000 0.066 0.000 0.812 314 A HN 0.655 nan 8.150 nan 0.000 0.450 315 F N -0.949 118.932 119.950 -0.114 0.000 2.293 315 F HA 0.051 4.578 4.527 0.000 0.000 0.297 315 F C 1.360 176.968 175.800 -0.320 0.000 1.089 315 F CA 0.962 58.803 58.000 -0.265 0.000 1.377 315 F CB -0.010 38.735 39.000 -0.426 0.000 1.051 315 F HN 0.182 nan 8.300 nan 0.000 0.511 316 F N -0.184 119.851 119.950 0.140 0.000 2.780 316 F HA 0.223 4.750 4.527 -0.001 0.000 0.299 316 F C 2.303 178.093 175.800 -0.017 0.000 1.146 316 F CA 0.840 58.863 58.000 0.039 0.000 1.428 316 F CB -0.537 38.511 39.000 0.080 0.000 1.115 316 F HN 0.042 nan 8.300 nan 0.000 0.583 317 G N -1.423 107.454 108.800 0.128 0.000 2.748 317 G HA2 0.036 3.995 3.960 -0.001 0.000 0.204 317 G HA3 0.036 3.995 3.960 -0.001 0.000 0.204 317 G C 1.560 176.466 174.900 0.010 0.000 1.095 317 G CA -0.013 45.130 45.100 0.071 0.000 0.775 317 G HN 0.134 nan 8.290 nan 0.000 0.531 318 M N 1.375 120.959 119.600 -0.026 0.000 2.334 318 M HA 0.136 4.616 4.480 -0.001 0.000 0.266 318 M C 1.039 177.288 176.300 -0.085 0.000 1.082 318 M CA 0.542 55.819 55.300 -0.039 0.000 1.141 318 M CB 0.195 32.779 32.600 -0.027 0.000 1.380 318 M HN 0.281 nan 8.290 nan 0.000 0.440 319 S N 0.195 115.792 115.700 -0.171 0.000 2.689 319 S HA 0.517 4.986 4.470 -0.001 0.000 0.306 319 S C -0.179 174.284 174.600 -0.228 0.000 1.104 319 S CA -1.128 56.928 58.200 -0.240 0.000 0.973 319 S CB 1.402 64.347 63.200 -0.426 0.000 1.121 319 S HN 0.212 nan 8.310 nan 0.000 0.523 320 R N 1.139 121.465 120.500 -0.290 0.000 2.309 320 R HA 0.349 4.688 4.340 -0.001 0.000 0.331 320 R C -0.684 175.373 176.300 -0.405 0.000 1.116 320 R CA 0.119 56.017 56.100 -0.336 0.000 0.970 320 R CB -0.686 29.351 30.300 -0.439 0.000 1.024 320 R HN 0.593 nan 8.270 nan 0.000 0.472 321 I N 1.328 121.788 120.570 -0.184 0.000 2.437 321 I HA 0.492 4.662 4.170 -0.001 0.000 0.298 321 I C 0.901 177.012 176.117 -0.010 0.000 0.984 321 I CA -0.400 60.857 61.300 -0.072 0.000 1.214 321 I CB 1.946 39.972 38.000 0.043 0.000 1.365 321 I HN 0.619 nan 8.210 nan 0.000 0.469 322 G N 4.747 113.573 108.800 0.043 0.000 2.815 322 G HA2 0.796 4.756 3.960 -0.001 0.000 0.305 322 G HA3 0.796 4.756 3.960 -0.001 0.000 0.305 322 G C -1.688 173.276 174.900 0.106 0.000 1.277 322 G CA -0.507 44.634 45.100 0.068 0.000 0.795 322 G HN 0.367 nan 8.290 nan 0.000 0.528 323 M N -0.941 118.721 119.600 0.103 0.000 2.471 323 M HA 0.669 5.148 4.480 -0.001 0.000 0.284 323 M C -0.792 175.576 176.300 0.112 0.000 1.203 323 M CA 0.060 55.431 55.300 0.120 0.000 0.915 323 M CB 2.068 34.728 32.600 0.100 0.000 1.734 323 M HN 1.230 nan 8.290 nan 0.000 0.485 324 E N 0.970 121.258 120.200 0.146 0.000 2.375 324 E HA 0.683 5.032 4.350 -0.001 0.000 0.280 324 E C -1.211 175.490 176.600 0.169 0.000 0.972 324 E CA -0.425 56.052 56.400 0.128 0.000 0.782 324 E CB 0.963 30.717 29.700 0.091 0.000 1.229 324 E HN 1.527 nan 8.360 nan 0.000 0.439 325 V N -1.040 118.948 119.914 0.124 0.000 3.698 325 V HA 0.961 5.080 4.120 -0.001 0.000 0.280 325 V C 0.282 176.468 176.094 0.153 0.000 0.995 325 V CA 0.810 63.186 62.300 0.127 0.000 1.000 325 V CB 1.041 32.912 31.823 0.080 0.000 1.248 325 V HN 1.567 nan 8.190 nan 0.000 0.429 326 T N 1.183 115.823 114.554 0.143 0.000 3.199 326 T HA 0.147 4.496 4.350 -0.001 0.000 0.417 326 T C -2.253 172.543 174.700 0.159 0.000 1.608 326 T CA 0.009 62.202 62.100 0.154 0.000 1.018 326 T CB 0.284 69.286 68.868 0.224 0.000 1.671 326 T HN 0.607 nan 8.240 nan 0.000 0.464 327 P HA -0.158 nan 4.420 nan 0.000 0.219 327 P C 1.392 178.768 177.300 0.126 0.000 1.153 327 P CA 1.457 64.617 63.100 0.099 0.000 0.865 327 P CB 0.122 31.869 31.700 0.078 0.000 0.788 328 S N -2.059 113.767 115.700 0.210 0.000 2.496 328 S HA 0.332 4.802 4.470 -0.001 0.000 0.224 328 S C 1.018 175.693 174.600 0.126 0.000 0.996 328 S CA 0.798 59.133 58.200 0.225 0.000 0.927 328 S CB -0.155 63.282 63.200 0.396 0.000 0.774 328 S HN 0.476 nan 8.310 nan 0.000 0.524 329 G N 0.700 109.596 108.800 0.161 0.000 2.347 329 G HA2 0.109 4.068 3.960 -0.001 0.000 0.477 329 G HA3 0.109 4.068 3.960 -0.001 0.000 0.477 329 G C -0.392 174.554 174.900 0.078 0.000 1.349 329 G CA -0.554 44.557 45.100 0.020 0.000 1.000 329 G HN 0.241 nan 8.290 nan 0.000 0.605 330 T N -0.607 113.965 114.554 0.030 0.000 2.793 330 T HA 0.420 4.769 4.350 -0.001 0.000 0.289 330 T C -0.188 174.560 174.700 0.079 0.000 0.956 330 T CA 0.427 62.586 62.100 0.098 0.000 1.177 330 T CB -0.255 68.655 68.868 0.070 0.000 0.897 330 T HN 0.607 nan 8.240 nan 0.000 0.533 331 W N 3.330 124.660 121.300 0.050 0.000 2.516 331 W HA 0.580 5.239 4.660 -0.002 0.000 0.343 331 W C -0.156 176.412 176.519 0.082 0.000 1.094 331 W CA -1.400 55.984 57.345 0.064 0.000 1.250 331 W CB 1.052 30.543 29.460 0.052 0.000 1.308 331 W HN 0.525 nan 8.180 nan 0.000 0.588 332 L N 3.184 124.625 121.223 0.363 0.000 2.265 332 L HA 0.471 4.811 4.340 -0.001 0.000 0.288 332 L C 0.497 177.560 176.870 0.321 0.000 1.058 332 L CA -0.071 54.952 54.840 0.305 0.000 0.809 332 L CB 0.077 42.318 42.059 0.305 0.000 1.179 332 L HN 0.479 nan 8.230 nan 0.000 0.429 333 T N 2.398 117.084 114.554 0.219 0.000 2.927 333 T HA 0.729 5.078 4.350 -0.001 0.000 0.281 333 T C -0.729 174.051 174.700 0.135 0.000 0.998 333 T CA -0.277 61.899 62.100 0.127 0.000 1.019 333 T CB 1.411 70.335 68.868 0.092 0.000 1.061 333 T HN 0.692 nan 8.240 nan 0.000 0.518 334 Y N -0.792 119.500 120.300 -0.012 0.000 2.457 334 Y HA 0.638 5.188 4.550 -0.001 0.000 0.322 334 Y C -1.156 174.671 175.900 -0.122 0.000 1.218 334 Y CA -1.335 56.614 58.100 -0.253 0.000 1.116 334 Y CB 0.563 38.859 38.460 -0.272 0.000 1.335 334 Y HN 1.153 nan 8.280 nan 0.000 0.452 335 H N 1.117 120.194 119.070 0.012 0.000 3.014 335 H HA 0.897 5.452 4.556 -0.001 0.000 0.337 335 H C -0.660 174.657 175.328 -0.017 0.000 1.320 335 H CA -1.022 55.025 56.048 -0.001 0.000 1.128 335 H CB 1.653 31.382 29.762 -0.055 0.000 1.862 335 H HN 1.539 nan 8.280 nan 0.000 0.536 336 G N -0.611 108.274 108.800 0.142 0.000 2.336 336 G HA2 0.582 4.541 3.960 -0.001 0.000 0.286 336 G HA3 0.582 4.541 3.960 -0.001 0.000 0.286 336 G C -1.982 172.956 174.900 0.064 0.000 1.269 336 G CA -0.087 45.053 45.100 0.067 0.000 0.873 336 G HN 1.058 nan 8.290 nan 0.000 0.494 337 A N -0.714 122.134 122.820 0.046 0.000 2.465 337 A HA 0.688 5.007 4.320 -0.001 0.000 0.292 337 A C -1.477 176.138 177.584 0.052 0.000 1.041 337 A CA -0.401 51.665 52.037 0.048 0.000 0.718 337 A CB 1.288 20.312 19.000 0.042 0.000 1.266 337 A HN 0.935 nan 8.150 nan 0.000 0.403 338 I N 3.105 123.713 120.570 0.064 0.000 2.325 338 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 338 I C 0.629 176.803 176.117 0.095 0.000 1.019 338 I CA 0.009 61.362 61.300 0.089 0.000 1.302 338 I CB 1.394 39.470 38.000 0.127 0.000 1.401 338 I HN 0.609 nan 8.210 nan 0.000 0.485 339 K N 7.299 127.758 120.400 0.099 0.000 2.350 339 K HA 0.478 4.798 4.320 -0.001 0.000 0.279 339 K C -1.148 175.547 176.600 0.159 0.000 1.027 339 K CA -0.323 56.026 56.287 0.102 0.000 0.969 339 K CB 0.497 33.041 32.500 0.074 0.000 0.954 339 K HN 0.442 nan 8.250 nan 0.000 0.474 340 L N 2.334 123.671 121.223 0.189 0.000 2.294 340 L HA 0.272 4.612 4.340 -0.001 0.000 0.283 340 L C -0.891 176.131 176.870 0.253 0.000 1.015 340 L CA -1.203 53.822 54.840 0.309 0.000 0.831 340 L CB 1.001 43.276 42.059 0.361 0.000 1.217 340 L HN 0.510 nan 8.230 nan 0.000 0.420 341 D N 1.922 122.427 120.400 0.176 0.000 2.531 341 D HA -0.069 4.571 4.640 -0.001 0.000 0.239 341 D C 0.528 176.758 176.300 -0.117 0.000 1.144 341 D CA 0.607 54.627 54.000 0.032 0.000 0.869 341 D CB 0.888 41.715 40.800 0.045 0.000 1.160 341 D HN 0.489 nan 8.370 nan 0.000 0.484 342 D N 2.139 122.255 120.400 -0.474 0.000 2.491 342 D HA 0.015 4.654 4.640 -0.001 0.000 0.228 342 D C 0.889 176.917 176.300 -0.453 0.000 1.183 342 D CA -0.022 53.304 54.000 -1.123 0.000 0.827 342 D CB 0.237 40.277 40.800 -1.267 0.000 0.989 342 D HN 0.248 nan 8.370 nan 0.000 0.494 343 K N -0.067 120.211 120.400 -0.203 0.000 2.244 343 K HA 0.017 4.337 4.320 -0.001 0.000 0.200 343 K C 0.360 176.950 176.600 -0.017 0.000 1.052 343 K CA -0.204 56.029 56.287 -0.090 0.000 0.980 343 K CB 0.357 32.826 32.500 -0.051 0.000 0.838 343 K HN -0.021 nan 8.250 nan 0.000 0.481 344 D N 0.810 121.232 120.400 0.037 0.000 2.563 344 D HA -0.084 4.556 4.640 -0.001 0.000 0.229 344 D C -1.554 174.822 176.300 0.127 0.000 1.159 344 D CA -0.676 53.386 54.000 0.103 0.000 0.869 344 D CB 1.033 41.942 40.800 0.181 0.000 1.203 344 D HN 0.038 nan 8.370 nan 0.000 0.478 345 P HA -0.130 nan 4.420 nan 0.000 0.220 345 P C 1.044 178.423 177.300 0.132 0.000 1.152 345 P CA 0.888 64.049 63.100 0.103 0.000 0.812 345 P CB 0.119 31.859 31.700 0.068 0.000 0.792 346 Q N -1.232 118.649 119.800 0.136 0.000 2.439 346 Q HA -0.131 4.209 4.340 -0.001 0.000 0.211 346 Q C 1.790 177.892 176.000 0.171 0.000 0.978 346 Q CA 0.325 56.210 55.803 0.136 0.000 0.897 346 Q CB -0.716 28.097 28.738 0.125 0.000 0.956 346 Q HN 0.106 nan 8.270 nan 0.000 0.483 347 F N 1.710 121.702 119.950 0.071 0.000 2.045 347 F HA -0.408 4.119 4.527 -0.000 0.000 0.297 347 F C 1.910 177.737 175.800 0.046 0.000 1.114 347 F CA 2.416 60.456 58.000 0.066 0.000 1.207 347 F CB 0.008 39.036 39.000 0.046 0.000 0.964 347 F HN 0.105 nan 8.300 nan 0.000 0.486 348 K N -0.454 119.924 120.400 -0.036 0.000 2.103 348 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 348 K C 1.578 178.103 176.600 -0.125 0.000 1.052 348 K CA 1.620 57.821 56.287 -0.144 0.000 0.945 348 K CB -0.769 31.750 32.500 0.032 0.000 0.722 348 K HN 0.146 nan 8.250 nan 0.000 0.443 349 D N 0.911 121.290 120.400 -0.035 0.000 2.190 349 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 349 D C 1.420 177.699 176.300 -0.036 0.000 0.992 349 D CA 0.975 54.968 54.000 -0.012 0.000 0.854 349 D CB -0.216 40.607 40.800 0.040 0.000 0.936 349 D HN 0.268 nan 8.370 nan 0.000 0.462 350 N N -0.250 118.394 118.700 -0.093 0.000 2.207 350 N HA -0.063 4.676 4.740 -0.001 0.000 0.182 350 N C 2.063 177.418 175.510 -0.258 0.000 1.020 350 N CA 0.316 53.302 53.050 -0.107 0.000 0.858 350 N CB -0.299 38.184 38.487 -0.007 0.000 0.991 350 N HN 0.083 nan 8.380 nan 0.000 0.427 351 V N 2.610 122.269 119.914 -0.425 0.000 2.233 351 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 351 V C 2.404 178.380 176.094 -0.197 0.000 1.050 351 V CA 1.211 63.280 62.300 -0.385 0.000 1.010 351 V CB -0.471 31.082 31.823 -0.450 0.000 0.637 351 V HN 0.163 nan 8.190 nan 0.000 0.444 352 I N -0.386 120.091 120.570 -0.154 0.000 2.093 352 I HA -0.346 3.823 4.170 -0.001 0.000 0.239 352 I C 2.454 178.540 176.117 -0.052 0.000 1.026 352 I CA 2.213 63.460 61.300 -0.088 0.000 1.295 352 I CB -1.254 36.708 38.000 -0.065 0.000 1.007 352 I HN 0.357 nan 8.210 nan 0.000 0.401 353 L N 0.770 121.986 121.223 -0.012 0.000 1.941 353 L HA -0.283 4.056 4.340 -0.001 0.000 0.224 353 L C 2.647 179.608 176.870 0.153 0.000 1.081 353 L CA 2.004 56.899 54.840 0.091 0.000 0.784 353 L CB -0.542 41.607 42.059 0.151 0.000 0.894 353 L HN 0.194 nan 8.230 nan 0.000 0.436 354 L N 0.256 121.551 121.223 0.119 0.000 2.137 354 L HA -0.269 4.071 4.340 -0.001 0.000 0.213 354 L C 2.436 179.363 176.870 0.095 0.000 1.085 354 L CA 1.265 56.239 54.840 0.224 0.000 0.760 354 L CB -1.327 40.784 42.059 0.086 0.000 0.893 354 L HN 0.467 nan 8.230 nan 0.000 0.434 355 N N 1.162 119.855 118.700 -0.012 0.000 2.006 355 N HA -0.253 4.486 4.740 -0.001 0.000 0.196 355 N C 2.178 177.603 175.510 -0.141 0.000 1.057 355 N CA 2.369 55.373 53.050 -0.076 0.000 0.853 355 N CB -0.725 37.712 38.487 -0.084 0.000 1.051 355 N HN 0.360 nan 8.380 nan 0.000 0.423 356 K N 1.596 121.897 120.400 -0.165 0.000 2.229 356 K HA -0.259 4.060 4.320 -0.001 0.000 0.213 356 K C 1.800 178.071 176.600 -0.548 0.000 1.038 356 K CA 2.338 58.415 56.287 -0.351 0.000 0.936 356 K CB -1.492 30.752 32.500 -0.426 0.000 0.771 356 K HN 0.587 nan 8.250 nan 0.000 0.480 357 H N -1.195 117.697 119.070 -0.296 0.000 2.750 357 H HA 0.287 4.841 4.556 -0.002 0.000 0.263 357 H C 0.616 175.438 175.328 -0.843 0.000 0.964 357 H CA 0.121 55.776 56.048 -0.655 0.000 1.205 357 H CB 0.167 29.271 29.762 -1.097 0.000 1.454 357 H HN 0.516 nan 8.280 nan 0.000 0.503 358 I N 2.762 123.061 120.570 -0.451 0.000 2.671 358 I HA -0.080 4.089 4.170 -0.001 0.000 0.285 358 I C -0.095 175.920 176.117 -0.169 0.000 1.148 358 I CA 0.240 61.393 61.300 -0.244 0.000 1.386 358 I CB -0.060 37.894 38.000 -0.076 0.000 1.406 358 I HN -0.021 nan 8.210 nan 0.000 0.540 359 D N 4.227 124.590 120.400 -0.063 0.000 2.708 359 D HA -0.239 4.401 4.640 -0.001 0.000 0.236 359 D C 1.301 177.381 176.300 -0.367 0.000 1.146 359 D CA 1.057 55.067 54.000 0.017 0.000 0.662 359 D CB -0.571 40.197 40.800 -0.053 0.000 1.059 359 D HN 0.806 nan 8.370 nan 0.000 0.428 360 A N -0.128 122.531 122.820 -0.268 0.000 1.908 360 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 360 A C 1.976 178.928 177.584 -1.053 0.000 1.181 360 A CA 1.956 53.746 52.037 -0.411 0.000 0.627 360 A CB -1.000 17.913 19.000 -0.144 0.000 0.818 360 A HN 0.625 nan 8.150 nan 0.000 0.445 361 Y N -0.417 119.010 120.300 -1.455 0.000 2.219 361 Y HA -0.176 4.372 4.550 -0.002 0.000 0.283 361 Y C 1.130 176.488 175.900 -0.905 0.000 1.191 361 Y CA 1.553 58.509 58.100 -1.906 0.000 1.199 361 Y CB -0.613 37.411 38.460 -0.726 0.000 0.972 361 Y HN 0.134 nan 8.280 nan 0.000 0.527 362 K N 1.030 120.553 120.400 -1.462 0.000 2.480 362 K HA 0.189 4.508 4.320 -0.001 0.000 0.241 362 K C -0.186 176.117 176.600 -0.497 0.000 1.261 362 K CA 0.629 56.343 56.287 -0.954 0.000 1.193 362 K CB -0.042 31.804 32.500 -1.089 0.000 1.598 362 K HN 0.449 nan 8.250 nan 0.000 0.278 363 T N -0.408 113.974 114.554 -0.287 0.000 4.344 363 T HA -0.003 4.346 4.350 -0.001 0.000 0.288 363 T C -0.674 174.127 174.700 0.169 0.000 0.956 363 T CA -0.441 61.611 62.100 -0.080 0.000 0.621 363 T CB -0.184 68.622 68.868 -0.102 0.000 1.042 363 T HN 0.114 nan 8.240 nan 0.000 0.792 364 F N 4.902 124.812 119.950 -0.067 0.000 2.502 364 F HA 0.437 4.964 4.527 -0.001 0.000 0.371 364 F C -0.938 174.852 175.800 -0.015 0.000 1.083 364 F CA -2.890 55.097 58.000 -0.021 0.000 1.174 364 F CB -0.404 38.609 39.000 0.022 0.000 1.096 364 F HN 0.126 nan 8.300 nan 0.000 0.545 365 P HA 0.000 nan 4.420 nan 0.000 0.216 365 P CA 0.000 63.147 63.100 0.078 0.000 0.800 365 P CB 0.000 31.723 31.700 0.038 0.000 0.726