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_F DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMT GYEARLITFG TWMYSVNKEQ LARAGFYAIG QEDKVQCFHC DATA SEQUENCE GGGLANWKPK EDPWEQHAKW YPGCKYLLEE KGHEYINNIH LTRSLEGALV DATA SEQUENCE QTT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.746 174.700 0.076 0.000 1.109 254 T CA 0.000 62.133 62.100 0.056 0.000 1.349 254 T CB 0.000 68.893 68.868 0.041 0.000 0.612 255 N N -0.209 118.546 118.700 0.092 0.000 2.056 255 N HA 0.084 4.824 4.740 -0.000 0.000 0.291 255 N C -0.144 175.459 175.510 0.155 0.000 1.096 255 N CA 0.570 53.701 53.050 0.136 0.000 0.725 255 N CB 0.274 38.817 38.487 0.093 0.000 1.802 255 N HN 0.504 nan 8.380 nan 0.000 0.682 256 L N 2.470 123.722 121.223 0.048 0.000 2.417 256 L HA 0.697 5.037 4.340 -0.000 0.000 0.268 256 L C -2.249 174.479 176.870 -0.236 0.000 1.158 256 L CA -1.529 53.281 54.840 -0.051 0.000 0.819 256 L CB -0.759 41.285 42.059 -0.026 0.000 1.112 256 L HN -0.034 nan 8.230 nan 0.000 0.458 257 P HA 0.212 nan 4.420 nan 0.000 0.275 257 P C -0.188 176.982 177.300 -0.216 0.000 1.228 257 P CA -0.375 62.357 63.100 -0.614 0.000 0.786 257 P CB 0.989 32.406 31.700 -0.472 0.000 0.927 258 R N 1.604 122.012 120.500 -0.153 0.000 2.115 258 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 258 R C 1.002 177.300 176.300 -0.003 0.000 1.111 258 R CA 1.130 57.203 56.100 -0.046 0.000 0.976 258 R CB -0.183 30.108 30.300 -0.015 0.000 0.870 258 R HN 0.600 nan 8.270 nan 0.000 0.445 259 N N 0.484 119.205 118.700 0.033 0.000 2.762 259 N HA 0.142 4.882 4.740 -0.000 0.000 0.252 259 N C -2.087 173.455 175.510 0.053 0.000 1.269 259 N CA -1.491 51.582 53.050 0.038 0.000 0.799 259 N CB 1.310 39.829 38.487 0.053 0.000 1.173 259 N HN -0.147 nan 8.380 nan 0.000 0.516 260 P HA -0.165 nan 4.420 nan 0.000 0.221 260 P C 1.156 178.418 177.300 -0.063 0.000 1.145 260 P CA 1.102 64.207 63.100 0.008 0.000 0.795 260 P CB 0.191 31.884 31.700 -0.011 0.000 0.775 261 S N -1.882 113.760 115.700 -0.097 0.000 2.515 261 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 261 S C 1.527 175.993 174.600 -0.223 0.000 0.987 261 S CA 0.542 58.656 58.200 -0.144 0.000 0.936 261 S CB -0.756 62.361 63.200 -0.139 0.000 0.766 261 S HN -0.037 nan 8.310 nan 0.000 0.528 262 M N 1.635 121.078 119.600 -0.262 0.000 2.576 262 M HA 0.264 4.744 4.480 -0.000 0.000 0.322 262 M C 0.916 176.871 176.300 -0.575 0.000 1.184 262 M CA 0.151 55.224 55.300 -0.378 0.000 0.967 262 M CB -0.550 31.738 32.600 -0.520 0.000 1.372 262 M HN 0.244 nan 8.290 nan 0.000 0.509 263 T N 0.196 114.414 114.554 -0.560 0.000 2.867 263 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 263 T C 1.142 175.434 174.700 -0.680 0.000 1.057 263 T CA 1.004 62.561 62.100 -0.905 0.000 1.136 263 T CB -0.001 68.667 68.868 -0.333 0.000 0.874 263 T HN 0.564 nan 8.240 nan 0.000 0.466 264 G N -0.731 107.845 108.800 -0.374 0.000 2.420 264 G HA2 0.374 4.334 3.960 -0.000 0.000 0.284 264 G HA3 0.374 4.334 3.960 -0.000 0.000 0.284 264 G C 0.253 175.067 174.900 -0.144 0.000 1.177 264 G CA -0.583 44.399 45.100 -0.198 0.000 0.841 264 G HN 0.202 nan 8.290 nan 0.000 0.527 265 Y N 1.443 121.657 120.300 -0.142 0.000 2.097 265 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 265 Y C 2.578 178.444 175.900 -0.056 0.000 1.152 265 Y CA 2.589 60.641 58.100 -0.081 0.000 1.136 265 Y CB -0.022 38.421 38.460 -0.029 0.000 0.975 265 Y HN 0.611 nan 8.280 nan 0.000 0.498 266 E N 0.356 120.466 120.200 -0.150 0.000 2.077 266 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 266 E C 2.405 178.880 176.600 -0.208 0.000 0.989 266 E CA 1.449 57.718 56.400 -0.219 0.000 0.800 266 E CB -0.703 28.958 29.700 -0.065 0.000 0.746 266 E HN 0.558 nan 8.360 nan 0.000 0.452 267 A N 0.832 123.549 122.820 -0.173 0.000 1.940 267 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 267 A C 2.071 179.535 177.584 -0.202 0.000 1.176 267 A CA 1.741 53.671 52.037 -0.180 0.000 0.631 267 A CB -0.369 18.514 19.000 -0.195 0.000 0.814 267 A HN 0.089 nan 8.150 nan 0.000 0.446 268 R N -1.045 119.332 120.500 -0.204 0.000 2.073 268 R HA 0.094 4.434 4.340 -0.000 0.000 0.229 268 R C 2.199 178.464 176.300 -0.058 0.000 1.120 268 R CA 0.997 57.029 56.100 -0.113 0.000 0.967 268 R CB -0.457 29.834 30.300 -0.014 0.000 0.862 268 R HN 0.519 nan 8.270 nan 0.000 0.436 269 L N 1.064 122.177 121.223 -0.183 0.000 2.012 269 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 269 L C 2.359 179.233 176.870 0.007 0.000 1.073 269 L CA 1.500 56.270 54.840 -0.117 0.000 0.748 269 L CB -0.258 41.523 42.059 -0.464 0.000 0.891 269 L HN 0.285 nan 8.230 nan 0.000 0.431 270 I N -0.089 120.430 120.570 -0.085 0.000 2.567 270 I HA -0.310 3.860 4.170 -0.000 0.000 0.257 270 I C 2.313 178.392 176.117 -0.064 0.000 1.184 270 I CA 1.655 62.921 61.300 -0.057 0.000 1.451 270 I CB 0.026 37.982 38.000 -0.073 0.000 1.089 270 I HN 0.463 nan 8.210 nan 0.000 0.441 271 T N -2.176 112.284 114.554 -0.157 0.000 3.007 271 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 271 T C 0.956 175.466 174.700 -0.315 0.000 1.107 271 T CA 0.683 62.630 62.100 -0.256 0.000 1.118 271 T CB -0.710 67.942 68.868 -0.361 0.000 0.889 271 T HN 0.306 nan 8.240 nan 0.000 0.506 272 F N 1.900 121.811 119.950 -0.066 0.000 2.873 272 F HA 0.517 5.044 4.527 -0.000 0.000 0.289 272 F C 2.077 177.928 175.800 0.086 0.000 1.206 272 F CA -0.948 57.032 58.000 -0.034 0.000 1.401 272 F CB -0.546 38.262 39.000 -0.320 0.000 0.996 272 F HN 0.202 nan 8.300 nan 0.000 0.511 273 G N 0.474 109.377 108.800 0.172 0.000 2.764 273 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 273 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 273 G C 1.043 176.046 174.900 0.172 0.000 1.259 273 G CA 1.168 46.350 45.100 0.135 0.000 0.793 273 G HN 0.301 nan 8.290 nan 0.000 0.633 274 T N 0.775 115.437 114.554 0.179 0.000 3.379 274 T HA 0.175 4.525 4.350 -0.000 0.000 0.274 274 T C -0.332 174.489 174.700 0.203 0.000 1.555 274 T CA -0.578 61.608 62.100 0.143 0.000 1.297 274 T CB -0.114 68.794 68.868 0.067 0.000 1.132 274 T HN 0.365 nan 8.240 nan 0.000 0.722 275 W N 5.011 126.358 121.300 0.079 0.000 2.659 275 W HA 0.172 4.832 4.660 -0.000 0.000 0.342 275 W C 0.582 177.084 176.519 -0.029 0.000 1.287 275 W CA -0.643 56.770 57.345 0.114 0.000 1.460 275 W CB 0.179 29.750 29.460 0.186 0.000 1.503 275 W HN 0.525 nan 8.180 nan 0.000 0.483 276 M N 5.033 124.293 119.600 -0.566 0.000 2.626 276 M HA 0.242 4.722 4.480 -0.000 0.000 0.262 276 M C -1.590 174.140 176.300 -0.950 0.000 1.256 276 M CA 0.024 54.936 55.300 -0.647 0.000 0.981 276 M CB -0.255 31.985 32.600 -0.600 0.000 1.492 276 M HN 0.113 nan 8.290 nan 0.000 0.474 277 Y N 0.104 119.926 120.300 -0.796 0.000 2.496 277 Y HA 0.399 4.949 4.550 -0.000 0.000 0.331 277 Y C 1.662 177.438 175.900 -0.206 0.000 1.140 277 Y CA -0.552 57.200 58.100 -0.579 0.000 1.166 277 Y CB 1.466 39.401 38.460 -0.875 0.000 1.249 277 Y HN 0.323 nan 8.280 nan 0.000 0.479 278 S N -0.840 114.915 115.700 0.092 0.000 2.469 278 S HA -0.031 4.439 4.470 -0.000 0.000 0.238 278 S C 0.351 175.038 174.600 0.144 0.000 0.998 278 S CA 0.295 58.558 58.200 0.105 0.000 0.957 278 S CB -0.681 62.584 63.200 0.107 0.000 0.764 278 S HN 0.290 nan 8.310 nan 0.000 0.514 279 V N 2.977 123.016 119.914 0.208 0.000 2.407 279 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 279 V C 0.310 176.483 176.094 0.132 0.000 1.037 279 V CA -1.027 61.344 62.300 0.118 0.000 0.900 279 V CB 0.726 32.503 31.823 -0.077 0.000 0.983 279 V HN 0.407 nan 8.190 nan 0.000 0.459 280 N N 3.912 122.610 118.700 -0.004 0.000 2.411 280 N HA -0.032 4.708 4.740 -0.000 0.000 0.265 280 N C 1.375 176.684 175.510 -0.335 0.000 1.266 280 N CA 0.258 53.264 53.050 -0.074 0.000 0.889 280 N CB 0.624 39.077 38.487 -0.058 0.000 1.069 280 N HN 0.773 nan 8.380 nan 0.000 0.476 281 K N 2.145 122.263 120.400 -0.471 0.000 2.148 281 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 281 K C 0.849 176.994 176.600 -0.759 0.000 1.050 281 K CA 1.251 56.892 56.287 -1.077 0.000 0.942 281 K CB 0.025 31.942 32.500 -0.972 0.000 0.724 281 K HN 0.451 nan 8.250 nan 0.000 0.446 282 E N 1.486 121.488 120.200 -0.330 0.000 2.072 282 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 282 E C 2.157 178.715 176.600 -0.069 0.000 0.985 282 E CA 1.409 57.750 56.400 -0.097 0.000 0.801 282 E CB -0.037 29.680 29.700 0.029 0.000 0.750 282 E HN 0.400 nan 8.360 nan 0.000 0.452 283 Q N -0.096 119.619 119.800 -0.143 0.000 2.119 283 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 283 Q C 2.230 178.114 176.000 -0.195 0.000 0.972 283 Q CA 0.904 56.639 55.803 -0.113 0.000 0.847 283 Q CB -0.084 28.605 28.738 -0.082 0.000 0.903 283 Q HN 0.291 nan 8.270 nan 0.000 0.433 284 L N 0.028 121.031 121.223 -0.368 0.000 2.017 284 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 284 L C 2.523 179.327 176.870 -0.110 0.000 1.073 284 L CA 1.105 55.739 54.840 -0.342 0.000 0.745 284 L CB -0.596 40.957 42.059 -0.844 0.000 0.894 284 L HN 0.216 nan 8.230 nan 0.000 0.432 285 A N -0.018 122.688 122.820 -0.189 0.000 1.902 285 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 285 A C 2.369 180.059 177.584 0.178 0.000 1.181 285 A CA 1.478 53.553 52.037 0.063 0.000 0.623 285 A CB -0.501 18.451 19.000 -0.080 0.000 0.818 285 A HN 0.323 nan 8.150 nan 0.000 0.443 286 R N -0.546 120.071 120.500 0.194 0.000 2.096 286 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 286 R C 2.066 178.312 176.300 -0.091 0.000 1.127 286 R CA 1.140 57.328 56.100 0.147 0.000 0.968 286 R CB -0.451 29.894 30.300 0.075 0.000 0.861 286 R HN 0.482 nan 8.270 nan 0.000 0.440 287 A N 0.169 122.696 122.820 -0.488 0.000 2.252 287 A HA 0.185 4.505 4.320 -0.000 0.000 0.207 287 A C 1.367 178.596 177.584 -0.592 0.000 1.194 287 A CA 0.851 52.138 52.037 -1.250 0.000 0.809 287 A CB -0.260 18.234 19.000 -0.843 0.000 0.814 287 A HN 0.499 nan 8.150 nan 0.000 0.482 288 G N -2.258 106.465 108.800 -0.130 0.000 2.176 288 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 288 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 288 G C -0.059 174.792 174.900 -0.082 0.000 0.979 288 G CA 0.177 45.255 45.100 -0.037 0.000 0.641 288 G HN 0.327 nan 8.290 nan 0.000 0.530 289 F N 0.525 120.551 119.950 0.125 0.000 2.377 289 F HA 0.727 5.254 4.527 -0.000 0.000 0.328 289 F C 0.561 176.504 175.800 0.239 0.000 1.094 289 F CA -0.968 57.090 58.000 0.096 0.000 1.093 289 F CB 0.907 39.925 39.000 0.031 0.000 1.214 289 F HN 0.303 nan 8.300 nan 0.000 0.518 290 Y N -0.296 120.145 120.300 0.234 0.000 2.504 290 Y HA 0.819 5.369 4.550 0.000 0.000 0.344 290 Y C -0.856 174.821 175.900 -0.372 0.000 1.023 290 Y CA -2.256 55.734 58.100 -0.183 0.000 1.020 290 Y CB 0.511 38.878 38.460 -0.155 0.000 1.282 290 Y HN 0.782 nan 8.280 nan 0.000 0.454 291 A N 3.607 125.906 122.820 -0.869 0.000 2.425 291 A HA 0.465 4.785 4.320 -0.000 0.000 0.249 291 A C 0.715 178.209 177.584 -0.151 0.000 1.084 291 A CA -0.214 51.523 52.037 -0.500 0.000 0.781 291 A CB -0.275 18.372 19.000 -0.589 0.000 1.019 291 A HN 1.162 nan 8.150 nan 0.000 0.490 292 I N -0.143 120.389 120.570 -0.063 0.000 3.928 292 I HA 0.478 4.648 4.170 -0.000 0.000 0.335 292 I C 0.966 177.104 176.117 0.035 0.000 1.325 292 I CA 0.338 61.647 61.300 0.014 0.000 1.107 292 I CB -0.034 37.960 38.000 -0.011 0.000 1.014 292 I HN 0.930 nan 8.210 nan 0.000 0.400 293 G N 1.742 110.572 108.800 0.050 0.000 2.149 293 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 293 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 293 G C -0.122 174.820 174.900 0.070 0.000 1.018 293 G CA 0.003 45.144 45.100 0.068 0.000 0.728 293 G HN 0.642 nan 8.290 nan 0.000 0.508 294 Q N -0.161 119.685 119.800 0.076 0.000 2.533 294 Q HA 0.494 4.834 4.340 -0.000 0.000 0.251 294 Q C 0.414 176.452 176.000 0.065 0.000 0.966 294 Q CA -0.511 55.326 55.803 0.057 0.000 0.714 294 Q CB 1.486 30.241 28.738 0.028 0.000 1.284 294 Q HN 0.440 nan 8.270 nan 0.000 0.478 295 E N 0.604 120.860 120.200 0.093 0.000 3.303 295 E HA -0.278 4.072 4.350 -0.000 0.000 0.309 295 E C 0.001 176.581 176.600 -0.034 0.000 1.470 295 E CA 1.946 58.403 56.400 0.094 0.000 1.869 295 E CB -0.572 29.136 29.700 0.014 0.000 1.914 295 E HN 0.845 nan 8.360 nan 0.000 0.498 296 D N 1.212 121.360 120.400 -0.421 0.000 2.395 296 D HA 0.094 4.734 4.640 -0.000 0.000 0.226 296 D C -0.541 175.841 176.300 0.136 0.000 1.146 296 D CA 0.025 53.685 54.000 -0.567 0.000 0.830 296 D CB -0.243 39.798 40.800 -1.264 0.000 0.958 296 D HN 0.202 nan 8.370 nan 0.000 0.501 297 K N 0.450 120.907 120.400 0.096 0.000 2.368 297 K HA 0.349 4.669 4.320 -0.000 0.000 0.282 297 K C 0.151 176.808 176.600 0.096 0.000 1.035 297 K CA -0.441 55.896 56.287 0.084 0.000 0.973 297 K CB 1.806 34.311 32.500 0.008 0.000 0.957 297 K HN 0.117 nan 8.250 nan 0.000 0.474 298 V N -0.294 119.658 119.914 0.064 0.000 3.102 298 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 298 V C -1.086 174.931 176.094 -0.127 0.000 1.135 298 V CA -1.009 61.260 62.300 -0.052 0.000 1.022 298 V CB 2.064 33.903 31.823 0.027 0.000 1.056 298 V HN 0.756 nan 8.190 nan 0.000 0.436 299 Q N 0.715 120.346 119.800 -0.282 0.000 2.379 299 Q HA 0.500 4.840 4.340 -0.000 0.000 0.278 299 Q C -1.327 174.597 176.000 -0.126 0.000 1.068 299 Q CA -0.519 55.145 55.803 -0.232 0.000 0.816 299 Q CB 2.551 31.045 28.738 -0.406 0.000 1.387 299 Q HN 1.089 nan 8.270 nan 0.000 0.413 300 C N 2.826 122.132 119.300 0.010 0.000 2.585 300 C HA 0.258 4.718 4.460 -0.000 0.000 0.406 300 C C 1.736 176.764 174.990 0.064 0.000 1.312 300 C CA -0.388 58.575 59.018 -0.092 0.000 1.924 300 C CB -0.997 26.608 27.740 -0.225 0.000 2.578 300 C HN 0.981 nan 8.230 nan 0.000 0.580 301 F N 3.534 123.572 119.950 0.146 0.000 2.293 301 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 301 F C 2.052 177.880 175.800 0.048 0.000 1.086 301 F CA 1.825 59.929 58.000 0.174 0.000 1.375 301 F CB -0.786 38.220 39.000 0.010 0.000 1.045 301 F HN 0.802 nan 8.300 nan 0.000 0.516 302 H N 0.905 119.314 119.070 -1.103 0.000 2.316 302 H HA -0.020 4.536 4.556 -0.000 0.000 0.314 302 H C 2.365 177.518 175.328 -0.292 0.000 1.057 302 H CA 2.023 57.579 56.048 -0.821 0.000 1.402 302 H CB -0.468 28.709 29.762 -0.974 0.000 1.443 302 H HN 0.436 nan 8.280 nan 0.000 0.559 303 C N -0.001 119.317 119.300 0.029 0.000 2.539 303 C HA 0.396 4.856 4.460 -0.000 0.000 0.268 303 C C 1.891 176.848 174.990 -0.055 0.000 1.395 303 C CA 0.608 59.652 59.018 0.043 0.000 1.757 303 C CB -0.542 27.242 27.740 0.073 0.000 1.851 303 C HN 0.802 nan 8.230 nan 0.000 0.545 304 G N 0.375 109.125 108.800 -0.084 0.000 2.184 304 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.264 304 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.264 304 G C 0.481 175.260 174.900 -0.202 0.000 0.975 304 G CA 0.330 45.379 45.100 -0.086 0.000 0.642 304 G HN 1.327 nan 8.290 nan 0.000 0.536 305 G N 0.344 108.892 108.800 -0.420 0.000 2.343 305 G HA2 0.617 4.577 3.960 -0.000 0.000 0.254 305 G HA3 0.617 4.577 3.960 -0.000 0.000 0.254 305 G C 0.588 175.235 174.900 -0.422 0.000 1.277 305 G CA 0.681 45.212 45.100 -0.948 0.000 0.909 305 G HN 1.202 nan 8.290 nan 0.000 0.502 306 G N 0.215 108.907 108.800 -0.180 0.000 2.389 306 G HA2 0.571 4.531 3.960 -0.000 0.000 0.328 306 G HA3 0.571 4.531 3.960 -0.000 0.000 0.328 306 G C -1.216 173.683 174.900 -0.001 0.000 1.133 306 G CA -0.482 44.587 45.100 -0.052 0.000 0.891 306 G HN 0.531 nan 8.290 nan 0.000 0.485 307 L N 0.592 121.745 121.223 -0.116 0.000 2.431 307 L HA 0.853 5.193 4.340 -0.000 0.000 0.266 307 L C 0.107 176.794 176.870 -0.305 0.000 0.978 307 L CA -0.813 53.837 54.840 -0.318 0.000 0.822 307 L CB 1.719 43.487 42.059 -0.484 0.000 1.310 307 L HN 0.880 nan 8.230 nan 0.000 0.409 308 A N 2.203 124.749 122.820 -0.456 0.000 2.564 308 A HA 0.704 5.024 4.320 -0.000 0.000 0.288 308 A C -0.409 176.920 177.584 -0.425 0.000 1.164 308 A CA -0.392 51.453 52.037 -0.319 0.000 0.712 308 A CB 0.952 19.842 19.000 -0.184 0.000 1.303 308 A HN 0.842 nan 8.150 nan 0.000 0.418 309 N N -0.885 117.679 118.700 -0.228 0.000 2.746 309 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 309 N C -1.185 174.231 175.510 -0.157 0.000 1.055 309 N CA 0.647 53.600 53.050 -0.162 0.000 0.699 309 N CB -1.105 37.281 38.487 -0.169 0.000 0.919 309 N HN 0.612 nan 8.380 nan 0.000 0.548 310 W N 1.526 122.773 121.300 -0.090 0.000 2.181 310 W HA 0.195 4.855 4.660 -0.000 0.000 0.335 310 W C 1.079 177.603 176.519 0.009 0.000 1.310 310 W CA 0.048 57.379 57.345 -0.023 0.000 1.226 310 W CB 0.438 29.905 29.460 0.011 0.000 1.155 310 W HN -0.031 nan 8.180 nan 0.000 0.565 311 K N 3.757 124.310 120.400 0.255 0.000 2.156 311 K HA 0.385 4.705 4.320 -0.000 0.000 0.250 311 K C -2.331 174.391 176.600 0.202 0.000 0.955 311 K CA -1.946 54.446 56.287 0.175 0.000 0.855 311 K CB 0.911 33.479 32.500 0.114 0.000 1.101 311 K HN -0.016 nan 8.250 nan 0.000 0.434 312 P HA -0.101 nan 4.420 nan 0.000 0.264 312 P C -0.518 176.858 177.300 0.127 0.000 1.183 312 P CA 0.535 63.712 63.100 0.129 0.000 0.763 312 P CB 0.385 32.139 31.700 0.090 0.000 0.807 313 K N 0.052 120.527 120.400 0.125 0.000 3.281 313 K HA -0.208 4.112 4.320 -0.000 0.000 0.295 313 K C -0.568 176.121 176.600 0.149 0.000 1.233 313 K CA 0.640 56.997 56.287 0.117 0.000 0.866 313 K CB -0.901 31.653 32.500 0.090 0.000 1.265 313 K HN 0.561 nan 8.250 nan 0.000 0.482 314 E N 1.103 121.427 120.200 0.208 0.000 2.301 314 E HA 0.070 4.420 4.350 -0.000 0.000 0.275 314 E C -0.486 176.285 176.600 0.285 0.000 1.030 314 E CA -0.528 56.033 56.400 0.269 0.000 0.852 314 E CB 0.947 30.882 29.700 0.392 0.000 1.060 314 E HN 0.181 nan 8.360 nan 0.000 0.401 315 D N 3.949 124.521 120.400 0.287 0.000 2.313 315 D HA 0.105 4.745 4.640 -0.000 0.000 0.239 315 D C -1.883 174.669 176.300 0.420 0.000 1.142 315 D CA -2.184 51.995 54.000 0.299 0.000 0.847 315 D CB 1.503 42.472 40.800 0.281 0.000 1.082 315 D HN 0.076 nan 8.370 nan 0.000 0.480 316 P HA -0.135 nan 4.420 nan 0.000 0.216 316 P C 1.087 178.769 177.300 0.636 0.000 1.157 316 P CA 1.312 64.691 63.100 0.465 0.000 0.880 316 P CB 0.076 31.854 31.700 0.130 0.000 0.791 317 W N 0.003 121.578 121.300 0.459 0.000 2.358 317 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 317 W C 2.643 179.459 176.519 0.495 0.000 1.208 317 W CA 0.498 58.101 57.345 0.429 0.000 1.274 317 W CB -0.371 29.217 29.460 0.214 0.000 1.138 317 W HN -0.018 nan 8.180 nan 0.000 0.515 318 E N 0.289 120.890 120.200 0.669 0.000 2.077 318 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 318 E C 1.952 178.752 176.600 0.335 0.000 0.989 318 E CA 1.370 58.017 56.400 0.411 0.000 0.800 318 E CB -0.223 29.638 29.700 0.268 0.000 0.746 318 E HN 0.291 nan 8.360 nan 0.000 0.452 319 Q N -0.444 119.619 119.800 0.438 0.000 2.119 319 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 319 Q C 2.142 178.507 176.000 0.609 0.000 0.972 319 Q CA 1.201 57.257 55.803 0.421 0.000 0.847 319 Q CB -0.551 28.423 28.738 0.393 0.000 0.903 319 Q HN 0.615 nan 8.270 nan 0.000 0.433 320 H N 0.075 119.556 119.070 0.686 0.000 2.321 320 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 320 H C 1.906 177.577 175.328 0.571 0.000 1.087 320 H CA 1.292 57.811 56.048 0.785 0.000 1.319 320 H CB 0.315 30.525 29.762 0.747 0.000 1.379 320 H HN 0.288 nan 8.280 nan 0.000 0.501 321 A N 0.852 124.036 122.820 0.606 0.000 1.930 321 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 321 A C 2.246 179.975 177.584 0.242 0.000 1.175 321 A CA 1.596 53.858 52.037 0.375 0.000 0.627 321 A CB -0.467 18.706 19.000 0.289 0.000 0.815 321 A HN 0.471 nan 8.150 nan 0.000 0.443 322 K N -1.314 119.087 120.400 0.002 0.000 2.002 322 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 322 K C 1.816 178.259 176.600 -0.261 0.000 1.048 322 K CA 1.804 57.870 56.287 -0.368 0.000 0.930 322 K CB -0.307 31.798 32.500 -0.659 0.000 0.714 322 K HN 0.656 nan 8.250 nan 0.000 0.438 323 W N -0.740 120.545 121.300 -0.024 0.000 2.523 323 W HA 0.031 4.691 4.660 -0.000 0.000 0.278 323 W C 0.318 176.517 176.519 -0.533 0.000 1.236 323 W CA -0.100 57.036 57.345 -0.347 0.000 1.306 323 W CB 0.261 29.360 29.460 -0.601 0.000 1.101 323 W HN 0.002 nan 8.180 nan 0.000 0.577 324 Y N 0.724 121.308 120.300 0.473 0.000 2.495 324 Y HA 0.247 4.797 4.550 0.000 0.000 0.362 324 Y C -1.571 174.503 175.900 0.291 0.000 0.956 324 Y CA -2.131 56.193 58.100 0.375 0.000 1.127 324 Y CB 0.107 38.833 38.460 0.444 0.000 1.173 324 Y HN -0.192 nan 8.280 nan 0.000 0.639 325 P HA -0.139 nan 4.420 nan 0.000 0.223 325 P C 1.409 178.784 177.300 0.125 0.000 1.144 325 P CA 1.389 64.592 63.100 0.172 0.000 0.783 325 P CB 0.330 32.023 31.700 -0.012 0.000 0.771 326 G N -0.605 108.292 108.800 0.162 0.000 2.920 326 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.208 326 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.208 326 G C 0.432 175.402 174.900 0.118 0.000 1.159 326 G CA -0.183 44.992 45.100 0.124 0.000 0.784 326 G HN 0.401 nan 8.290 nan 0.000 0.535 327 C N 1.944 121.336 119.300 0.154 0.000 2.633 327 C HA 0.290 4.750 4.460 -0.000 0.000 0.415 327 C C 1.951 176.917 174.990 -0.041 0.000 1.393 327 C CA -0.603 58.468 59.018 0.089 0.000 1.700 327 C CB 0.312 28.143 27.740 0.152 0.000 2.541 327 C HN 0.386 nan 8.230 nan 0.000 0.603 328 K N 4.084 124.391 120.400 -0.155 0.000 2.155 328 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 328 K C 1.500 177.904 176.600 -0.326 0.000 1.052 328 K CA 1.531 57.668 56.287 -0.251 0.000 0.948 328 K CB -0.563 31.761 32.500 -0.293 0.000 0.728 328 K HN 0.956 nan 8.250 nan 0.000 0.448 329 Y N 2.028 121.960 120.300 -0.613 0.000 2.163 329 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 329 Y C 2.171 178.015 175.900 -0.093 0.000 1.136 329 Y CA 0.982 58.898 58.100 -0.308 0.000 1.147 329 Y CB -0.446 37.879 38.460 -0.225 0.000 0.987 329 Y HN -0.037 nan 8.280 nan 0.000 0.509 330 L N 0.036 121.154 121.223 -0.174 0.000 2.012 330 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 330 L C 2.280 178.984 176.870 -0.277 0.000 1.073 330 L CA 2.009 56.706 54.840 -0.238 0.000 0.748 330 L CB -1.310 40.642 42.059 -0.178 0.000 0.891 330 L HN 0.408 nan 8.230 nan 0.000 0.431 331 L N 0.468 121.592 121.223 -0.165 0.000 1.989 331 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 331 L C 2.591 179.368 176.870 -0.155 0.000 1.071 331 L CA 2.408 57.181 54.840 -0.112 0.000 0.749 331 L CB -1.150 40.882 42.059 -0.045 0.000 0.890 331 L HN 0.672 nan 8.230 nan 0.000 0.431 332 E N -1.561 118.538 120.200 -0.168 0.000 2.110 332 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 332 E C 1.671 178.140 176.600 -0.219 0.000 0.988 332 E CA 1.327 57.641 56.400 -0.144 0.000 0.804 332 E CB -0.450 29.206 29.700 -0.074 0.000 0.745 332 E HN 0.540 nan 8.360 nan 0.000 0.458 333 E N 0.807 120.778 120.200 -0.382 0.000 2.086 333 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 333 E C 1.919 178.190 176.600 -0.549 0.000 0.975 333 E CA 0.823 56.943 56.400 -0.466 0.000 0.813 333 E CB 0.093 29.402 29.700 -0.651 0.000 0.768 333 E HN 0.193 nan 8.360 nan 0.000 0.457 334 K N -0.218 119.785 120.400 -0.661 0.000 2.308 334 K HA 0.212 4.532 4.320 -0.000 0.000 0.197 334 K C 0.964 177.376 176.600 -0.313 0.000 1.049 334 K CA 0.747 56.627 56.287 -0.679 0.000 0.991 334 K CB 0.517 32.409 32.500 -1.014 0.000 0.836 334 K HN 0.174 nan 8.250 nan 0.000 0.500 335 G N 1.137 109.822 108.800 -0.191 0.000 2.712 335 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.686 335 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.686 335 G C 0.302 175.228 174.900 0.044 0.000 1.321 335 G CA -0.006 45.062 45.100 -0.053 0.000 0.813 335 G HN 0.318 nan 8.290 nan 0.000 0.599 336 H N 0.409 119.464 119.070 -0.025 0.000 2.387 336 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 336 H C 2.328 177.662 175.328 0.010 0.000 1.099 336 H CA 2.333 58.378 56.048 -0.006 0.000 1.315 336 H CB 0.202 29.954 29.762 -0.016 0.000 1.380 336 H HN 0.743 nan 8.280 nan 0.000 0.513 337 E N -0.291 119.961 120.200 0.086 0.000 2.058 337 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 337 E C 2.124 178.722 176.600 -0.003 0.000 0.997 337 E CA 1.337 57.756 56.400 0.032 0.000 0.801 337 E CB -0.300 29.427 29.700 0.046 0.000 0.746 337 E HN 0.485 nan 8.360 nan 0.000 0.450 338 Y N 1.152 121.396 120.300 -0.094 0.000 2.128 338 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 338 Y C 1.988 177.830 175.900 -0.096 0.000 1.154 338 Y CA 2.001 60.037 58.100 -0.108 0.000 1.149 338 Y CB -0.218 38.146 38.460 -0.160 0.000 0.976 338 Y HN 0.039 nan 8.280 nan 0.000 0.505 339 I N 0.385 120.934 120.570 -0.035 0.000 2.226 339 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 339 I C 2.065 178.121 176.117 -0.100 0.000 1.100 339 I CA 1.479 62.738 61.300 -0.070 0.000 1.374 339 I CB -0.591 37.394 38.000 -0.025 0.000 1.057 339 I HN 0.337 nan 8.210 nan 0.000 0.413 340 N N 1.151 119.738 118.700 -0.189 0.000 2.120 340 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 340 N C 1.564 177.005 175.510 -0.115 0.000 1.024 340 N CA 1.227 54.184 53.050 -0.155 0.000 0.852 340 N CB -0.508 37.867 38.487 -0.187 0.000 1.003 340 N HN 0.411 nan 8.380 nan 0.000 0.424 341 N N 1.391 119.992 118.700 -0.165 0.000 2.166 341 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 341 N C 1.758 177.128 175.510 -0.232 0.000 1.019 341 N CA 0.484 53.429 53.050 -0.175 0.000 0.856 341 N CB -0.247 38.131 38.487 -0.181 0.000 0.993 341 N HN 0.214 nan 8.380 nan 0.000 0.426 342 I N 1.122 121.480 120.570 -0.353 0.000 2.264 342 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 342 I C 1.338 177.201 176.117 -0.422 0.000 1.111 342 I CA 1.375 62.420 61.300 -0.424 0.000 1.382 342 I CB -1.052 36.631 38.000 -0.528 0.000 1.060 342 I HN 0.270 nan 8.210 nan 0.000 0.418 343 H N 1.050 120.002 119.070 -0.196 0.000 2.524 343 H HA 0.260 4.816 4.556 -0.000 0.000 0.280 343 H C 0.807 176.057 175.328 -0.130 0.000 1.018 343 H CA -0.195 55.757 56.048 -0.161 0.000 1.165 343 H CB 0.184 29.856 29.762 -0.150 0.000 1.411 343 H HN 0.237 nan 8.280 nan 0.000 0.569 344 L N 1.952 123.137 121.223 -0.064 0.000 3.739 344 L HA -0.276 4.064 4.340 -0.000 0.000 0.442 344 L C 0.350 177.201 176.870 -0.032 0.000 1.241 344 L CA 0.958 55.765 54.840 -0.056 0.000 0.819 344 L CB -2.014 40.009 42.059 -0.059 0.000 1.679 344 L HN 0.460 nan 8.230 nan 0.000 0.889 345 T N -3.696 110.841 114.554 -0.029 0.000 2.618 345 T HA 0.790 5.140 4.350 -0.000 0.000 0.293 345 T C -0.479 174.202 174.700 -0.031 0.000 1.093 345 T CA -1.163 60.921 62.100 -0.027 0.000 1.061 345 T CB 2.245 71.098 68.868 -0.024 0.000 1.498 345 T HN 0.223 nan 8.240 nan 0.000 0.494 346 R N 0.183 120.671 120.500 -0.020 0.000 2.510 346 R HA 0.705 5.045 4.340 -0.000 0.000 0.294 346 R C -0.940 175.372 176.300 0.020 0.000 1.056 346 R CA -0.627 55.472 56.100 -0.001 0.000 0.918 346 R CB 2.083 32.387 30.300 0.006 0.000 1.187 346 R HN 0.738 nan 8.270 nan 0.000 0.437 347 S N 2.582 118.321 115.700 0.065 0.000 2.766 347 S HA 0.610 5.080 4.470 -0.000 0.000 0.307 347 S C 0.018 174.726 174.600 0.180 0.000 1.121 347 S CA -0.715 57.556 58.200 0.120 0.000 0.980 347 S CB 0.817 64.097 63.200 0.133 0.000 1.159 347 S HN 0.403 nan 8.310 nan 0.000 0.546 348 L N 1.866 123.154 121.223 0.109 0.000 2.475 348 L HA 0.369 4.709 4.340 -0.000 0.000 0.253 348 L C 1.728 178.525 176.870 -0.122 0.000 1.198 348 L CA -0.350 54.498 54.840 0.015 0.000 0.814 348 L CB 0.142 42.197 42.059 -0.007 0.000 1.134 348 L HN 0.755 nan 8.230 nan 0.000 0.478 349 E N 1.664 121.766 120.200 -0.164 0.000 2.068 349 E HA -0.193 4.157 4.350 -0.000 0.000 0.207 349 E C 1.437 177.793 176.600 -0.406 0.000 1.032 349 E CA 2.002 58.234 56.400 -0.279 0.000 0.839 349 E CB -0.241 29.372 29.700 -0.147 0.000 0.758 349 E HN 0.775 nan 8.360 nan 0.000 0.457 350 G N -1.547 107.120 108.800 -0.221 0.000 3.707 350 G HA2 0.505 4.465 3.960 -0.000 0.000 0.286 350 G HA3 0.505 4.465 3.960 -0.000 0.000 0.286 350 G C -0.471 174.380 174.900 -0.081 0.000 1.112 350 G CA 0.216 45.220 45.100 -0.160 0.000 0.861 350 G HN 0.360 nan 8.290 nan 0.000 0.534 351 A N 0.496 123.278 122.820 -0.063 0.000 2.292 351 A HA 0.749 5.069 4.320 -0.000 0.000 0.319 351 A C -0.410 177.276 177.584 0.171 0.000 1.206 351 A CA -0.448 51.619 52.037 0.050 0.000 0.835 351 A CB 1.004 20.034 19.000 0.049 0.000 1.164 351 A HN 0.182 nan 8.150 nan 0.000 0.505 352 L N 1.976 123.255 121.223 0.094 0.000 2.417 352 L HA 0.241 4.581 4.340 -0.000 0.000 0.268 352 L C 0.386 177.265 176.870 0.015 0.000 1.158 352 L CA 0.191 55.075 54.840 0.074 0.000 0.819 352 L CB 1.199 43.283 42.059 0.042 0.000 1.112 352 L HN 0.417 nan 8.230 nan 0.000 0.458 353 V N 3.652 123.527 119.914 -0.065 0.000 2.326 353 V HA 0.106 4.226 4.120 -0.000 0.000 0.249 353 V C 0.773 176.765 176.094 -0.170 0.000 1.114 353 V CA 0.060 62.260 62.300 -0.167 0.000 1.028 353 V CB -0.305 31.312 31.823 -0.343 0.000 1.170 353 V HN 0.858 nan 8.190 nan 0.000 0.494 354 Q N 1.849 121.591 119.800 -0.096 0.000 2.316 354 Q HA 0.024 4.364 4.340 -0.000 0.000 0.235 354 Q C 1.668 177.631 176.000 -0.062 0.000 0.863 354 Q CA 0.688 56.451 55.803 -0.066 0.000 0.939 354 Q CB 0.528 29.253 28.738 -0.020 0.000 1.108 354 Q HN 0.861 nan 8.270 nan 0.000 0.522 355 T N -2.609 111.907 114.554 -0.065 0.000 3.069 355 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 355 T C 0.563 175.231 174.700 -0.053 0.000 1.053 355 T CA 0.230 62.302 62.100 -0.046 0.000 0.964 355 T CB 0.754 69.605 68.868 -0.029 0.000 1.005 355 T HN 0.033 nan 8.240 nan 0.000 0.532 356 T N 0.000 114.501 114.554 -0.088 0.000 3.816 356 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 356 T CA 0.000 62.061 62.100 -0.066 0.000 1.349 356 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658