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 3iql_1_B DATA FIRST_RESID 286 DATA SEQUENCE ASVGSDQPCC RALYDFEPEN EGELGFKEGD IITLTNQIDE NWYEGMLHGQ DATA SEQUENCE SGFFPINYVE ILVALPH 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 286 A HA 0.000 nan 4.320 nan 0.000 0.244 286 A C 0.000 177.585 177.584 0.002 0.000 1.274 286 A CA 0.000 52.038 52.037 0.002 0.000 0.836 286 A CB 0.000 19.001 19.000 0.001 0.000 0.831 287 S N 0.193 115.894 115.700 0.001 0.000 2.616 287 S HA 0.698 5.168 4.470 -0.000 0.000 0.277 287 S C 0.333 174.932 174.600 -0.001 0.000 1.234 287 S CA -0.363 57.838 58.200 0.001 0.000 1.028 287 S CB 0.633 63.833 63.200 -0.001 0.000 0.988 287 S HN 1.710 nan 8.310 nan 0.000 0.522 288 V N 1.969 121.883 119.914 -0.001 0.000 2.872 288 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 288 V C 1.527 177.618 176.094 -0.005 0.000 1.072 288 V CA 0.275 62.573 62.300 -0.003 0.000 1.148 288 V CB 0.845 32.666 31.823 -0.004 0.000 0.954 288 V HN 1.026 nan 8.190 nan 0.000 0.490 289 G N 2.607 111.404 108.800 -0.005 0.000 2.554 289 G HA2 0.184 4.144 3.960 -0.000 0.000 0.238 289 G HA3 0.184 4.144 3.960 -0.000 0.000 0.238 289 G C 1.092 175.987 174.900 -0.008 0.000 1.259 289 G CA 0.262 45.358 45.100 -0.006 0.000 0.843 289 G HN 1.085 nan 8.290 nan 0.000 0.582 290 S N -0.028 115.667 115.700 -0.008 0.000 2.507 290 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 290 S C 1.362 175.956 174.600 -0.010 0.000 0.988 290 S CA 1.252 59.446 58.200 -0.010 0.000 0.944 290 S CB -0.020 63.175 63.200 -0.008 0.000 0.762 290 S HN 0.691 nan 8.310 nan 0.000 0.526 291 D N 0.373 120.767 120.400 -0.009 0.000 2.328 291 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 291 D C 0.581 176.874 176.300 -0.011 0.000 1.066 291 D CA -0.137 53.858 54.000 -0.009 0.000 0.861 291 D CB -0.470 40.327 40.800 -0.007 0.000 0.912 291 D HN 0.447 nan 8.370 nan 0.000 0.521 292 Q N 1.751 121.543 119.800 -0.013 0.000 2.289 292 Q HA 0.225 4.565 4.340 -0.000 0.000 0.273 292 Q C -2.479 173.507 176.000 -0.023 0.000 1.029 292 Q CA -1.687 54.106 55.803 -0.016 0.000 0.896 292 Q CB 0.815 29.544 28.738 -0.015 0.000 1.182 292 Q HN -0.067 nan 8.270 nan 0.000 0.385 293 P HA 0.000 nan 4.420 nan 0.000 0.264 293 P C -0.991 176.277 177.300 -0.054 0.000 1.183 293 P CA 0.014 63.090 63.100 -0.041 0.000 0.763 293 P CB 0.327 32.000 31.700 -0.044 0.000 0.807 294 C N 1.459 120.717 119.300 -0.070 0.000 3.275 294 C HA 0.833 5.293 4.460 -0.000 0.000 0.340 294 C C -0.850 174.085 174.990 -0.092 0.000 1.366 294 C CA -0.913 58.057 59.018 -0.080 0.000 1.227 294 C CB 0.783 28.482 27.740 -0.069 0.000 1.512 294 C HN 0.914 nan 8.230 nan 0.000 0.461 295 C N 0.600 119.835 119.300 -0.108 0.000 3.239 295 C HA 0.898 5.358 4.460 -0.000 0.000 0.317 295 C C -0.766 174.133 174.990 -0.152 0.000 1.310 295 C CA -0.515 58.441 59.018 -0.103 0.000 1.371 295 C CB 1.465 29.165 27.740 -0.068 0.000 1.714 295 C HN 1.435 nan 8.230 nan 0.000 0.473 296 R N 1.625 122.045 120.500 -0.134 0.000 2.338 296 R HA 0.657 4.997 4.340 -0.000 0.000 0.317 296 R C 0.090 176.265 176.300 -0.209 0.000 0.968 296 R CA -0.062 55.938 56.100 -0.166 0.000 0.849 296 R CB 1.419 31.651 30.300 -0.114 0.000 1.128 296 R HN 1.222 nan 8.270 nan 0.000 0.448 297 A N 5.276 127.911 122.820 -0.308 0.000 2.492 297 A HA 0.146 4.466 4.320 -0.000 0.000 0.254 297 A C 0.833 178.324 177.584 -0.156 0.000 1.091 297 A CA -0.197 51.672 52.037 -0.281 0.000 0.768 297 A CB 0.173 18.974 19.000 -0.332 0.000 1.028 297 A HN 0.936 nan 8.150 nan 0.000 0.498 298 L N 1.473 122.553 121.223 -0.238 0.000 2.529 298 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 298 L C -0.506 175.858 176.870 -0.843 0.000 1.113 298 L CA 0.472 54.929 54.840 -0.637 0.000 0.861 298 L CB -0.367 41.116 42.059 -0.959 0.000 1.012 298 L HN 0.803 nan 8.230 nan 0.000 0.461 299 Y N -2.370 118.025 120.300 0.158 0.000 2.625 299 Y HA 0.347 4.897 4.550 0.000 0.000 0.338 299 Y C -0.490 175.627 175.900 0.362 0.000 1.123 299 Y CA -1.964 56.231 58.100 0.158 0.000 1.046 299 Y CB 0.428 38.866 38.460 -0.037 0.000 1.299 299 Y HN -0.217 nan 8.280 nan 0.000 0.464 300 D N 1.174 121.831 120.400 0.429 0.000 2.399 300 D HA 0.166 4.806 4.640 -0.000 0.000 0.241 300 D C -1.196 175.339 176.300 0.391 0.000 1.133 300 D CA 0.603 54.814 54.000 0.351 0.000 0.890 300 D CB 0.660 41.582 40.800 0.203 0.000 1.201 300 D HN 0.396 nan 8.370 nan 0.000 0.432 301 F N 1.624 121.457 119.950 -0.195 0.000 2.612 301 F HA 0.197 4.724 4.527 -0.000 0.000 0.332 301 F C -0.843 174.748 175.800 -0.348 0.000 1.167 301 F CA -0.805 56.956 58.000 -0.399 0.000 0.970 301 F CB 1.170 39.525 39.000 -1.075 0.000 1.234 301 F HN -0.024 nan 8.300 nan 0.000 0.453 302 E N 7.255 127.078 120.200 -0.627 0.000 2.227 302 E HA 0.312 4.662 4.350 -0.000 0.000 0.282 302 E C -2.605 173.512 176.600 -0.805 0.000 1.015 302 E CA -2.367 53.718 56.400 -0.525 0.000 0.823 302 E CB 0.983 30.534 29.700 -0.249 0.000 1.081 302 E HN 0.325 nan 8.360 nan 0.000 0.396 303 P HA 0.103 nan 4.420 nan 0.000 0.271 303 P C 0.021 177.157 177.300 -0.273 0.000 1.233 303 P CA 0.281 63.123 63.100 -0.430 0.000 0.764 303 P CB 0.978 32.550 31.700 -0.213 0.000 0.825 304 E N 2.132 122.193 120.200 -0.231 0.000 2.514 304 E HA 0.118 4.468 4.350 -0.000 0.000 0.215 304 E C -0.040 176.523 176.600 -0.062 0.000 0.946 304 E CA -0.000 56.329 56.400 -0.119 0.000 1.038 304 E CB 0.546 30.190 29.700 -0.093 0.000 1.069 304 E HN 0.499 nan 8.360 nan 0.000 0.503 305 N N 1.084 119.755 118.700 -0.048 0.000 2.240 305 N HA 0.132 4.872 4.740 -0.000 0.000 0.302 305 N C -0.849 174.651 175.510 -0.016 0.000 1.106 305 N CA -0.465 52.575 53.050 -0.017 0.000 0.778 305 N CB 1.853 40.344 38.487 0.007 0.000 1.431 305 N HN -0.026 nan 8.380 nan 0.000 0.479 306 E N 0.193 120.384 120.200 -0.014 0.000 2.414 306 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 306 E C 0.970 177.565 176.600 -0.009 0.000 1.000 306 E CA 0.727 57.117 56.400 -0.017 0.000 0.914 306 E CB 0.605 30.297 29.700 -0.012 0.000 0.948 306 E HN 0.944 nan 8.360 nan 0.000 0.444 307 G N 3.646 112.412 108.800 -0.056 0.000 2.195 307 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 307 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 307 G C 0.203 174.955 174.900 -0.247 0.000 0.984 307 G CA 0.190 45.184 45.100 -0.177 0.000 0.633 307 G HN 0.508 nan 8.290 nan 0.000 0.525 308 E N -0.228 119.956 120.200 -0.026 0.000 2.343 308 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 308 E C -0.310 176.370 176.600 0.133 0.000 1.047 308 E CA -0.691 55.797 56.400 0.148 0.000 0.874 308 E CB 1.613 31.443 29.700 0.218 0.000 1.033 308 E HN 0.215 nan 8.360 nan 0.000 0.409 309 L N 2.566 123.983 121.223 0.324 0.000 2.265 309 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 309 L C 0.061 177.135 176.870 0.340 0.000 1.033 309 L CA 0.047 55.064 54.840 0.296 0.000 0.814 309 L CB 0.889 43.171 42.059 0.372 0.000 1.203 309 L HN 0.525 nan 8.230 nan 0.000 0.423 310 G N 4.083 112.953 108.800 0.116 0.000 2.537 310 G HA2 0.580 4.540 3.960 -0.000 0.000 0.273 310 G HA3 0.580 4.540 3.960 -0.000 0.000 0.273 310 G C -1.061 173.903 174.900 0.107 0.000 1.189 310 G CA -0.279 44.783 45.100 -0.064 0.000 0.881 310 G HN 0.748 nan 8.290 nan 0.000 0.535 311 F N -2.105 117.923 119.950 0.131 0.000 2.807 311 F HA 0.669 5.197 4.527 0.001 0.000 0.316 311 F C -0.949 174.924 175.800 0.122 0.000 1.162 311 F CA -1.641 56.412 58.000 0.088 0.000 0.910 311 F CB 1.271 40.276 39.000 0.008 0.000 1.314 311 F HN 0.223 nan 8.300 nan 0.000 0.454 312 K N 0.841 121.488 120.400 0.412 0.000 2.208 312 K HA 0.256 4.576 4.320 -0.000 0.000 0.247 312 K C -0.533 176.247 176.600 0.301 0.000 0.953 312 K CA -0.840 55.626 56.287 0.300 0.000 0.837 312 K CB 1.796 34.403 32.500 0.179 0.000 1.131 312 K HN 0.808 nan 8.250 nan 0.000 0.431 313 E N 0.612 120.954 120.200 0.237 0.000 2.608 313 E HA -0.104 4.246 4.350 -0.000 0.000 0.259 313 E C 0.572 177.207 176.600 0.057 0.000 0.951 313 E CA 1.696 58.173 56.400 0.128 0.000 0.945 313 E CB 0.172 29.922 29.700 0.082 0.000 0.916 313 E HN 0.776 nan 8.360 nan 0.000 0.477 314 G N 4.513 113.308 108.800 -0.008 0.000 2.241 314 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 314 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 314 G C -0.022 174.852 174.900 -0.043 0.000 0.998 314 G CA 0.227 45.309 45.100 -0.029 0.000 0.621 314 G HN 0.623 nan 8.290 nan 0.000 0.519 315 D N 1.166 121.543 120.400 -0.039 0.000 2.443 315 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 315 D C 0.855 177.052 176.300 -0.172 0.000 1.136 315 D CA 0.140 54.095 54.000 -0.075 0.000 0.879 315 D CB 0.630 41.399 40.800 -0.051 0.000 1.195 315 D HN 0.153 nan 8.370 nan 0.000 0.443 316 I N 3.703 124.183 120.570 -0.150 0.000 2.297 316 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 316 I C 0.246 176.237 176.117 -0.210 0.000 1.033 316 I CA -0.509 60.692 61.300 -0.166 0.000 1.253 316 I CB 0.337 38.276 38.000 -0.102 0.000 1.396 316 I HN 0.104 nan 8.210 nan 0.000 0.476 317 I N 5.531 125.940 120.570 -0.269 0.000 2.353 317 I HA 0.166 4.336 4.170 -0.000 0.000 0.293 317 I C 0.749 176.775 176.117 -0.152 0.000 0.992 317 I CA -0.248 60.884 61.300 -0.281 0.000 1.268 317 I CB 1.354 39.058 38.000 -0.492 0.000 1.387 317 I HN 0.446 nan 8.210 nan 0.000 0.478 318 T N 7.159 121.654 114.554 -0.097 0.000 2.799 318 T HA 0.198 4.548 4.350 -0.000 0.000 0.296 318 T C 0.009 174.713 174.700 0.007 0.000 0.947 318 T CA -0.235 61.839 62.100 -0.043 0.000 1.141 318 T CB 0.423 69.275 68.868 -0.026 0.000 0.891 318 T HN 0.234 nan 8.240 nan 0.000 0.533 319 L N 4.855 126.070 121.223 -0.014 0.000 2.292 319 L HA 0.458 4.798 4.340 -0.000 0.000 0.284 319 L C 1.286 178.156 176.870 0.001 0.000 1.065 319 L CA 0.384 55.217 54.840 -0.011 0.000 0.806 319 L CB 1.137 43.110 42.059 -0.144 0.000 1.175 319 L HN 0.826 nan 8.230 nan 0.000 0.431 320 T N 0.419 115.001 114.554 0.046 0.000 2.954 320 T HA 0.374 4.724 4.350 -0.000 0.000 0.252 320 T C 0.450 175.185 174.700 0.059 0.000 0.983 320 T CA -0.048 62.083 62.100 0.052 0.000 0.941 320 T CB -0.090 68.824 68.868 0.077 0.000 1.141 320 T HN 0.493 nan 8.240 nan 0.000 0.500 321 N N 0.172 118.917 118.700 0.075 0.000 3.043 321 N HA 0.253 4.993 4.740 -0.000 0.000 0.243 321 N C -2.325 173.288 175.510 0.171 0.000 1.347 321 N CA -0.520 52.590 53.050 0.101 0.000 0.896 321 N CB 2.003 40.556 38.487 0.110 0.000 1.501 321 N HN 0.287 nan 8.380 nan 0.000 0.504 322 Q N 2.438 122.346 119.800 0.180 0.000 2.333 322 Q HA 0.495 4.835 4.340 -0.000 0.000 0.265 322 Q C 0.179 176.232 176.000 0.088 0.000 0.989 322 Q CA -0.467 55.472 55.803 0.227 0.000 0.842 322 Q CB 1.096 29.982 28.738 0.246 0.000 1.262 322 Q HN 0.758 nan 8.270 nan 0.000 0.451 323 I N 2.286 122.881 120.570 0.041 0.000 2.277 323 I HA -0.058 4.112 4.170 -0.000 0.000 0.243 323 I C 0.422 176.526 176.117 -0.021 0.000 1.094 323 I CA 1.029 62.313 61.300 -0.027 0.000 1.393 323 I CB 0.075 38.001 38.000 -0.124 0.000 1.078 323 I HN 0.730 nan 8.210 nan 0.000 0.417 324 D N -1.649 118.746 120.400 -0.010 0.000 3.309 324 D HA 0.039 4.679 4.640 -0.000 0.000 0.335 324 D C 0.169 176.435 176.300 -0.055 0.000 1.393 324 D CA -0.557 53.436 54.000 -0.013 0.000 0.963 324 D CB 0.112 40.922 40.800 0.017 0.000 1.431 324 D HN -0.094 nan 8.370 nan 0.000 0.583 325 E N -0.948 119.217 120.200 -0.058 0.000 2.482 325 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 325 E C 0.388 176.873 176.600 -0.191 0.000 1.047 325 E CA 0.650 56.987 56.400 -0.105 0.000 0.869 325 E CB -0.242 29.414 29.700 -0.073 0.000 0.836 325 E HN 0.341 nan 8.360 nan 0.000 0.520 326 N N -1.415 117.151 118.700 -0.223 0.000 2.297 326 N HA 0.088 4.828 4.740 -0.000 0.000 0.208 326 N C -0.744 174.326 175.510 -0.733 0.000 1.176 326 N CA -0.152 52.613 53.050 -0.475 0.000 0.882 326 N CB 0.656 38.826 38.487 -0.529 0.000 1.134 326 N HN 0.003 nan 8.380 nan 0.000 0.489 327 W N 0.378 121.484 121.300 -0.324 0.000 2.739 327 W HA 0.483 5.142 4.660 -0.001 0.000 0.331 327 W C -0.869 175.403 176.519 -0.413 0.000 1.049 327 W CA -0.775 56.356 57.345 -0.357 0.000 1.234 327 W CB 0.720 30.026 29.460 -0.257 0.000 1.404 327 W HN -0.154 nan 8.180 nan 0.000 0.477 328 Y N 0.995 121.139 120.300 -0.260 0.000 2.432 328 Y HA 0.386 4.937 4.550 0.001 0.000 0.322 328 Y C 0.458 176.152 175.900 -0.342 0.000 1.246 328 Y CA -1.079 56.778 58.100 -0.405 0.000 1.268 328 Y CB 1.556 39.561 38.460 -0.759 0.000 1.276 328 Y HN 0.309 nan 8.280 nan 0.000 0.499 329 E N 0.168 120.442 120.200 0.123 0.000 2.207 329 E HA 0.653 5.003 4.350 -0.000 0.000 0.270 329 E C -0.670 176.112 176.600 0.303 0.000 0.927 329 E CA -0.527 56.040 56.400 0.278 0.000 0.799 329 E CB 1.818 31.716 29.700 0.329 0.000 1.172 329 E HN 0.838 nan 8.360 nan 0.000 0.404 330 G N 1.945 111.012 108.800 0.445 0.000 2.561 330 G HA2 0.491 4.451 3.960 -0.000 0.000 0.310 330 G HA3 0.491 4.451 3.960 -0.000 0.000 0.310 330 G C -1.477 173.559 174.900 0.226 0.000 1.292 330 G CA -0.748 44.574 45.100 0.370 0.000 0.811 330 G HN 0.454 nan 8.290 nan 0.000 0.482 331 M N -0.123 119.545 119.600 0.112 0.000 2.501 331 M HA 0.696 5.176 4.480 -0.000 0.000 0.293 331 M C -1.733 174.542 176.300 -0.042 0.000 1.192 331 M CA -0.748 54.576 55.300 0.040 0.000 0.886 331 M CB 2.884 35.499 32.600 0.025 0.000 1.710 331 M HN 0.495 nan 8.290 nan 0.000 0.457 332 L N 2.436 123.618 121.223 -0.069 0.000 2.526 332 L HA 0.496 4.836 4.340 -0.000 0.000 0.263 332 L C -0.508 176.258 176.870 -0.172 0.000 0.943 332 L CA 0.259 54.961 54.840 -0.230 0.000 0.859 332 L CB 1.132 43.024 42.059 -0.279 0.000 1.313 332 L HN 0.789 nan 8.230 nan 0.000 0.406 333 H N 4.105 123.184 119.070 0.014 0.000 2.741 333 H HA -0.183 4.373 4.556 -0.001 0.000 0.305 333 H C 1.232 176.568 175.328 0.014 0.000 1.169 333 H CA 1.407 57.463 56.048 0.014 0.000 1.144 333 H CB -1.518 28.254 29.762 0.017 0.000 1.397 333 H HN 1.272 nan 8.280 nan 0.000 0.409 334 G N -1.246 107.600 108.800 0.077 0.000 2.268 334 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.240 334 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.240 334 G C 0.331 175.256 174.900 0.042 0.000 1.010 334 G CA 0.455 45.587 45.100 0.054 0.000 0.618 334 G HN 0.475 nan 8.290 nan 0.000 0.516 335 Q N 0.686 120.516 119.800 0.050 0.000 2.260 335 Q HA 0.690 5.030 4.340 -0.000 0.000 0.238 335 Q C -0.122 175.895 176.000 0.030 0.000 0.948 335 Q CA 0.146 55.971 55.803 0.036 0.000 0.895 335 Q CB 1.572 30.339 28.738 0.049 0.000 1.218 335 Q HN 0.333 nan 8.270 nan 0.000 0.470 336 S N -0.740 114.966 115.700 0.010 0.000 2.566 336 S HA 0.944 5.414 4.470 -0.000 0.000 0.298 336 S C -0.245 174.323 174.600 -0.053 0.000 1.083 336 S CA -0.299 57.904 58.200 0.004 0.000 0.978 336 S CB 2.032 65.222 63.200 -0.015 0.000 1.073 336 S HN 0.817 nan 8.310 nan 0.000 0.491 337 G N 0.775 109.551 108.800 -0.041 0.000 2.317 337 G HA2 0.459 4.419 3.960 -0.000 0.000 0.293 337 G HA3 0.459 4.419 3.960 -0.000 0.000 0.293 337 G C -2.122 172.778 174.900 -0.001 0.000 1.287 337 G CA -0.828 44.105 45.100 -0.278 0.000 0.850 337 G HN 0.382 nan 8.290 nan 0.000 0.515 338 F N 0.328 120.433 119.950 0.258 0.000 2.399 338 F HA 0.896 5.422 4.527 -0.000 0.000 0.328 338 F C 0.361 176.468 175.800 0.512 0.000 1.084 338 F CA -1.246 56.891 58.000 0.228 0.000 1.053 338 F CB 1.364 40.346 39.000 -0.030 0.000 1.209 338 F HN 0.594 nan 8.300 nan 0.000 0.502 339 F N -1.176 119.158 119.950 0.641 0.000 2.741 339 F HA 0.742 5.269 4.527 -0.001 0.000 0.311 339 F C -3.510 172.359 175.800 0.116 0.000 1.149 339 F CA -3.222 54.964 58.000 0.310 0.000 0.930 339 F CB 0.967 40.152 39.000 0.309 0.000 1.312 339 F HN 0.082 nan 8.300 nan 0.000 0.450 340 P HA 0.372 nan 4.420 nan 0.000 0.276 340 P C 0.910 178.106 177.300 -0.173 0.000 1.235 340 P CA -0.176 62.554 63.100 -0.618 0.000 0.772 340 P CB 1.038 32.257 31.700 -0.802 0.000 0.871 341 I N 1.680 122.000 120.570 -0.417 0.000 2.248 341 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 341 I C 1.426 177.548 176.117 0.008 0.000 1.107 341 I CA 1.639 62.715 61.300 -0.372 0.000 1.373 341 I CB -0.464 37.126 38.000 -0.683 0.000 1.055 341 I HN 0.386 nan 8.210 nan 0.000 0.418 342 N N -0.143 118.559 118.700 0.004 0.000 2.520 342 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 342 N C 1.343 177.051 175.510 0.330 0.000 1.068 342 N CA 0.971 54.094 53.050 0.120 0.000 0.911 342 N CB -0.237 38.277 38.487 0.045 0.000 0.961 342 N HN 0.481 nan 8.380 nan 0.000 0.446 343 Y N -0.375 120.049 120.300 0.206 0.000 2.466 343 Y HA 0.121 4.671 4.550 -0.000 0.000 0.272 343 Y C 0.763 176.899 175.900 0.393 0.000 1.169 343 Y CA -0.498 57.879 58.100 0.463 0.000 1.285 343 Y CB 0.653 39.383 38.460 0.451 0.000 1.078 343 Y HN -0.148 nan 8.280 nan 0.000 0.523 344 V N -2.682 117.460 119.914 0.380 0.000 3.040 344 V HA 0.496 4.616 4.120 -0.000 0.000 0.312 344 V C -0.938 175.233 176.094 0.128 0.000 1.115 344 V CA -1.233 61.177 62.300 0.184 0.000 0.998 344 V CB 2.228 34.179 31.823 0.213 0.000 1.042 344 V HN -0.013 nan 8.190 nan 0.000 0.433 345 E N 2.494 122.713 120.200 0.032 0.000 2.145 345 E HA 0.451 4.801 4.350 -0.000 0.000 0.270 345 E C -0.806 175.804 176.600 0.016 0.000 0.906 345 E CA -0.929 55.485 56.400 0.023 0.000 0.761 345 E CB 1.464 31.149 29.700 -0.025 0.000 1.116 345 E HN 0.717 nan 8.360 nan 0.000 0.408 346 I N 6.141 126.735 120.570 0.040 0.000 2.618 346 I HA -0.071 4.099 4.170 -0.000 0.000 0.284 346 I C 1.093 177.202 176.117 -0.013 0.000 1.146 346 I CA 0.628 61.932 61.300 0.008 0.000 1.425 346 I CB 0.527 38.544 38.000 0.029 0.000 1.383 346 I HN 0.826 nan 8.210 nan 0.000 0.562 347 L N 6.189 127.393 121.223 -0.032 0.000 2.349 347 L HA 0.207 4.547 4.340 -0.000 0.000 0.200 347 L C 0.173 177.030 176.870 -0.023 0.000 1.064 347 L CA 0.624 55.446 54.840 -0.030 0.000 0.821 347 L CB 0.094 42.129 42.059 -0.041 0.000 1.027 347 L HN 0.301 nan 8.230 nan 0.000 0.476 348 V N 0.643 120.539 119.914 -0.029 0.000 2.482 348 V HA 0.577 4.696 4.120 -0.000 0.000 0.295 348 V C -0.011 176.068 176.094 -0.024 0.000 1.026 348 V CA -0.926 61.362 62.300 -0.019 0.000 0.856 348 V CB 1.433 33.244 31.823 -0.020 0.000 1.001 348 V HN 0.187 nan 8.190 nan 0.000 0.424 349 A N 5.248 128.068 122.820 0.000 0.000 2.351 349 A HA 0.722 5.042 4.320 -0.000 0.000 0.257 349 A C 0.011 177.602 177.584 0.011 0.000 1.087 349 A CA -0.323 51.719 52.037 0.009 0.000 0.798 349 A CB 0.273 19.307 19.000 0.057 0.000 1.033 349 A HN 0.832 nan 8.150 nan 0.000 0.488 350 L N 1.521 122.744 121.223 0.001 0.000 2.482 350 L HA 0.185 4.525 4.340 -0.000 0.000 0.273 350 L C -1.670 175.232 176.870 0.054 0.000 1.228 350 L CA -1.281 53.568 54.840 0.016 0.000 0.827 350 L CB -0.254 41.816 42.059 0.018 0.000 1.099 350 L HN 0.504 nan 8.230 nan 0.000 0.494 351 P HA 0.064 nan 4.420 nan 0.000 0.268 351 P C -1.035 176.285 177.300 0.033 0.000 1.208 351 P CA 0.128 63.214 63.100 -0.022 0.000 0.777 351 P CB 0.372 32.043 31.700 -0.049 0.000 0.875 352 H N 0.000 119.079 119.070 0.015 0.000 2.539 352 H HA 0.000 4.556 4.556 0.000 0.000 0.296 352 H CA 0.000 56.059 56.048 0.018 0.000 1.023 352 H CB 0.000 29.773 29.762 0.019 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496