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 3cby_1_B DATA FIRST_RESID 264 DATA SEQUENCE NIITVTLNME KYNFLGISIV GQSXXXXDGG IYIGSIMKGG AVAADGRIEP DATA SEQUENCE GDMLLQVNDM NFENMSNDDA VRVLRDIVHK PGPIVLTVAK SXXGWKDYGW DATA SEQUENCE IDGK 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 264 N HA 0.000 nan 4.740 nan 0.000 0.220 264 N C 0.000 175.499 175.510 -0.018 0.000 1.280 264 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 264 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 265 I N 3.110 123.667 120.570 -0.022 0.000 2.530 265 I HA 0.529 4.698 4.170 -0.002 0.000 0.297 265 I C -0.146 175.952 176.117 -0.031 0.000 1.011 265 I CA -0.934 60.348 61.300 -0.029 0.000 1.107 265 I CB 1.305 39.288 38.000 -0.029 0.000 1.285 265 I HN 0.333 nan 8.210 nan 0.000 0.436 266 I N 0.946 121.494 120.570 -0.037 0.000 2.686 266 I HA 0.628 4.797 4.170 -0.002 0.000 0.295 266 I C -0.765 175.327 176.117 -0.041 0.000 1.114 266 I CA -0.341 60.936 61.300 -0.037 0.000 1.038 266 I CB 2.532 40.509 38.000 -0.038 0.000 1.238 266 I HN 0.342 nan 8.210 nan 0.000 0.420 267 T N 4.921 119.451 114.554 -0.039 0.000 2.823 267 T HA 0.648 4.997 4.350 -0.002 0.000 0.279 267 T C -0.545 174.132 174.700 -0.039 0.000 0.998 267 T CA -0.504 61.572 62.100 -0.041 0.000 0.994 267 T CB 1.967 70.811 68.868 -0.041 0.000 0.960 267 T HN 0.445 nan 8.240 nan 0.000 0.448 268 V N 3.128 123.017 119.914 -0.041 0.000 2.531 268 V HA 0.433 4.552 4.120 -0.002 0.000 0.301 268 V C 0.034 176.105 176.094 -0.037 0.000 1.034 268 V CA -0.778 61.498 62.300 -0.041 0.000 0.865 268 V CB 2.220 34.014 31.823 -0.048 0.000 0.995 268 V HN 0.957 nan 8.190 nan 0.000 0.424 269 T N 6.631 121.166 114.554 -0.031 0.000 2.744 269 T HA 0.586 4.935 4.350 -0.002 0.000 0.291 269 T C -0.137 174.550 174.700 -0.023 0.000 0.957 269 T CA -0.157 61.927 62.100 -0.026 0.000 1.002 269 T CB 0.488 69.344 68.868 -0.020 0.000 0.919 269 T HN 0.329 nan 8.240 nan 0.000 0.468 270 L N 3.449 124.658 121.223 -0.023 0.000 2.375 270 L HA 0.420 4.759 4.340 -0.002 0.000 0.271 270 L C 0.969 177.845 176.870 0.009 0.000 1.107 270 L CA -0.920 53.907 54.840 -0.022 0.000 0.806 270 L CB 0.578 42.615 42.059 -0.037 0.000 1.146 270 L HN 0.482 nan 8.230 nan 0.000 0.447 271 N N 3.031 121.761 118.700 0.050 0.000 2.807 271 N HA 0.089 4.828 4.740 -0.002 0.000 0.259 271 N C 0.345 175.923 175.510 0.113 0.000 1.149 271 N CA -0.172 52.936 53.050 0.097 0.000 1.042 271 N CB 0.588 39.178 38.487 0.172 0.000 1.367 271 N HN 0.499 nan 8.380 nan 0.000 0.516 272 M N 0.736 120.364 119.600 0.047 0.000 2.618 272 M HA 0.104 4.583 4.480 -0.002 0.000 0.240 272 M C 1.117 177.424 176.300 0.012 0.000 1.123 272 M CA 0.366 55.686 55.300 0.033 0.000 1.060 272 M CB -0.299 32.309 32.600 0.014 0.000 1.535 272 M HN 0.468 nan 8.290 nan 0.000 0.507 273 E N 0.402 120.599 120.200 -0.005 0.000 2.057 273 E HA -0.100 4.249 4.350 -0.002 0.000 0.190 273 E C 1.929 178.477 176.600 -0.086 0.000 0.969 273 E CA 0.613 56.993 56.400 -0.033 0.000 0.812 273 E CB 0.242 29.922 29.700 -0.032 0.000 0.777 273 E HN 0.398 nan 8.360 nan 0.000 0.455 274 K N 0.132 120.442 120.400 -0.151 0.000 2.025 274 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 274 K C 0.061 176.345 176.600 -0.527 0.000 1.049 274 K CA 0.992 57.061 56.287 -0.363 0.000 0.933 274 K CB 0.050 32.253 32.500 -0.496 0.000 0.714 274 K HN -0.042 nan 8.250 nan 0.000 0.438 275 Y N 0.083 120.326 120.300 -0.095 0.000 2.376 275 Y HA 0.203 4.752 4.550 -0.002 0.000 0.325 275 Y C 0.552 176.380 175.900 -0.120 0.000 1.199 275 Y CA -0.476 57.525 58.100 -0.165 0.000 1.206 275 Y CB 1.428 39.738 38.460 -0.251 0.000 1.229 275 Y HN 0.047 nan 8.280 nan 0.000 0.480 276 N N 1.080 119.795 118.700 0.025 0.000 2.171 276 N HA 0.186 4.925 4.740 -0.002 0.000 0.212 276 N C -1.522 174.121 175.510 0.223 0.000 1.184 276 N CA -0.087 53.032 53.050 0.114 0.000 0.888 276 N CB 0.708 39.300 38.487 0.174 0.000 1.038 276 N HN 0.454 nan 8.380 nan 0.000 0.517 277 F N -3.009 116.979 119.950 0.063 0.000 2.678 277 F HA 0.410 4.936 4.527 -0.002 0.000 0.308 277 F C -0.001 175.802 175.800 0.004 0.000 1.118 277 F CA -1.150 56.858 58.000 0.012 0.000 0.959 277 F CB 0.824 39.834 39.000 0.017 0.000 1.305 277 F HN -0.356 nan 8.300 nan 0.000 0.443 278 L N 2.006 123.293 121.223 0.107 0.000 2.072 278 L HA 0.200 4.539 4.340 -0.002 0.000 0.205 278 L C 1.474 178.372 176.870 0.046 0.000 1.079 278 L CA 1.314 56.158 54.840 0.006 0.000 0.752 278 L CB -0.735 41.335 42.059 0.019 0.000 0.906 278 L HN 1.251 nan 8.230 nan 0.000 0.436 279 G N 1.687 110.661 108.800 0.290 0.000 2.326 279 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.286 279 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.286 279 G C -0.166 174.806 174.900 0.120 0.000 1.096 279 G CA 0.436 45.725 45.100 0.316 0.000 1.003 279 G HN 0.492 nan 8.290 nan 0.000 0.503 280 I N -2.287 118.335 120.570 0.086 0.000 2.769 280 I HA 0.886 5.055 4.170 -0.002 0.000 0.298 280 I C 0.112 176.251 176.117 0.037 0.000 1.128 280 I CA -0.778 60.544 61.300 0.037 0.000 1.031 280 I CB 2.322 40.326 38.000 0.007 0.000 1.235 280 I HN 0.384 nan 8.210 nan 0.000 0.423 281 S N 5.686 121.401 115.700 0.025 0.000 2.690 281 S HA 0.762 5.231 4.470 -0.002 0.000 0.291 281 S C -0.515 174.102 174.600 0.029 0.000 1.138 281 S CA -0.711 57.506 58.200 0.029 0.000 1.013 281 S CB 1.800 65.014 63.200 0.023 0.000 1.053 281 S HN 0.559 nan 8.310 nan 0.000 0.539 282 I N 1.686 122.277 120.570 0.036 0.000 2.545 282 I HA 0.480 4.649 4.170 -0.002 0.000 0.292 282 I C -0.865 175.298 176.117 0.076 0.000 1.040 282 I CA -0.888 60.434 61.300 0.037 0.000 1.068 282 I CB 1.799 39.796 38.000 -0.005 0.000 1.251 282 I HN 0.525 nan 8.210 nan 0.000 0.424 283 V N 4.114 124.108 119.914 0.132 0.000 2.495 283 V HA 0.681 4.800 4.120 -0.002 0.000 0.298 283 V C 0.482 176.699 176.094 0.205 0.000 1.031 283 V CA -0.593 61.816 62.300 0.182 0.000 0.871 283 V CB 1.930 33.936 31.823 0.305 0.000 0.988 283 V HN 0.925 nan 8.190 nan 0.000 0.432 284 G N 3.587 112.474 108.800 0.145 0.000 2.348 284 G HA2 0.622 4.581 3.960 -0.002 0.000 0.312 284 G HA3 0.622 4.581 3.960 -0.002 0.000 0.312 284 G C -0.810 174.183 174.900 0.156 0.000 1.126 284 G CA -0.370 44.821 45.100 0.152 0.000 0.865 284 G HN 0.614 nan 8.290 nan 0.000 0.474 285 Q N 0.037 119.963 119.800 0.209 0.000 2.353 285 Q HA 0.628 4.967 4.340 -0.002 0.000 0.268 285 Q C -0.408 175.665 176.000 0.122 0.000 1.045 285 Q CA -0.763 55.118 55.803 0.130 0.000 0.811 285 Q CB 2.380 31.160 28.738 0.071 0.000 1.305 285 Q HN 0.685 nan 8.270 nan 0.000 0.447 292 G N 0.403 109.258 108.800 0.092 0.000 2.486 292 G HA2 0.552 4.511 3.960 -0.002 0.000 0.210 292 G HA3 0.552 4.511 3.960 -0.002 0.000 0.210 292 G C 0.644 175.616 174.900 0.119 0.000 1.168 292 G CA 0.680 45.856 45.100 0.126 0.000 0.820 292 G HN 0.809 nan 8.290 nan 0.000 0.544 293 G N -0.799 108.082 108.800 0.134 0.000 2.324 293 G HA2 0.414 4.373 3.960 -0.002 0.000 0.293 293 G HA3 0.414 4.373 3.960 -0.002 0.000 0.293 293 G C -1.459 173.436 174.900 -0.009 0.000 1.297 293 G CA -0.398 44.691 45.100 -0.019 0.000 0.853 293 G HN 0.851 nan 8.290 nan 0.000 0.535 294 I N -2.265 118.180 120.570 -0.209 0.000 2.493 294 I HA 0.884 5.053 4.170 -0.002 0.000 0.298 294 I C -1.212 174.695 176.117 -0.350 0.000 0.998 294 I CA -1.230 59.987 61.300 -0.137 0.000 1.137 294 I CB 1.868 39.753 38.000 -0.191 0.000 1.310 294 I HN 0.464 nan 8.210 nan 0.000 0.445 295 Y N 4.433 124.686 120.300 -0.079 0.000 2.545 295 Y HA 0.533 5.082 4.550 -0.001 0.000 0.348 295 Y C -0.033 175.759 175.900 -0.180 0.000 1.002 295 Y CA -1.172 56.832 58.100 -0.161 0.000 1.039 295 Y CB 1.752 40.084 38.460 -0.212 0.000 1.271 295 Y HN 0.360 nan 8.280 nan 0.000 0.467 296 I N 2.356 122.853 120.570 -0.121 0.000 2.517 296 I HA 0.044 4.213 4.170 -0.002 0.000 0.285 296 I C 1.061 177.068 176.117 -0.184 0.000 1.106 296 I CA 0.678 61.892 61.300 -0.145 0.000 1.402 296 I CB 0.255 38.146 38.000 -0.182 0.000 1.399 296 I HN 1.003 nan 8.210 nan 0.000 0.535 297 G N 5.436 114.239 108.800 0.006 0.000 2.564 297 G HA2 0.064 4.023 3.960 -0.002 0.000 0.212 297 G HA3 0.064 4.023 3.960 -0.002 0.000 0.212 297 G C 0.389 175.395 174.900 0.177 0.000 1.199 297 G CA 0.161 45.381 45.100 0.199 0.000 0.832 297 G HN 0.547 nan 8.290 nan 0.000 0.565 298 S N -0.727 115.010 115.700 0.063 0.000 2.570 298 S HA 0.688 5.157 4.470 -0.002 0.000 0.286 298 S C -1.136 173.462 174.600 -0.003 0.000 1.099 298 S CA -0.411 57.802 58.200 0.021 0.000 0.913 298 S CB 2.090 65.273 63.200 -0.028 0.000 1.085 298 S HN 0.206 nan 8.310 nan 0.000 0.480 299 I N 2.208 122.771 120.570 -0.012 0.000 2.436 299 I HA 0.384 4.553 4.170 -0.002 0.000 0.289 299 I C -0.753 175.368 176.117 0.006 0.000 1.010 299 I CA -0.678 60.615 61.300 -0.011 0.000 1.098 299 I CB 1.795 39.772 38.000 -0.038 0.000 1.266 299 I HN 0.467 nan 8.210 nan 0.000 0.434 300 M N 7.104 126.731 119.600 0.045 0.000 2.120 300 M HA 0.230 4.709 4.480 -0.002 0.000 0.354 300 M C 0.019 176.363 176.300 0.072 0.000 1.287 300 M CA -0.029 55.324 55.300 0.088 0.000 1.103 300 M CB 0.415 33.127 32.600 0.185 0.000 1.623 300 M HN 0.377 nan 8.290 nan 0.000 0.471 301 K N 3.439 123.873 120.400 0.056 0.000 2.489 301 K HA 0.311 4.630 4.320 -0.002 0.000 0.278 301 K C 0.832 177.477 176.600 0.075 0.000 1.000 301 K CA 1.298 57.606 56.287 0.035 0.000 1.012 301 K CB 0.053 32.575 32.500 0.038 0.000 0.903 301 K HN 0.970 nan 8.250 nan 0.000 0.485 302 G N 2.204 111.012 108.800 0.014 0.000 2.234 302 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.235 302 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.235 302 G C 0.361 175.156 174.900 -0.176 0.000 0.997 302 G CA -0.094 45.032 45.100 0.043 0.000 0.623 302 G HN 0.953 nan 8.290 nan 0.000 0.514 303 G N -0.713 107.892 108.800 -0.325 0.000 2.535 303 G HA2 0.694 4.653 3.960 -0.002 0.000 0.303 303 G HA3 0.694 4.653 3.960 -0.002 0.000 0.303 303 G C 1.254 175.739 174.900 -0.692 0.000 1.237 303 G CA 0.788 45.439 45.100 -0.747 0.000 0.986 303 G HN 1.207 nan 8.290 nan 0.000 0.494 304 A N -0.864 121.591 122.820 -0.607 0.000 1.969 304 A HA 0.044 4.363 4.320 -0.002 0.000 0.218 304 A C 2.428 179.767 177.584 -0.409 0.000 1.169 304 A CA 1.782 53.478 52.037 -0.569 0.000 0.635 304 A CB -0.470 18.391 19.000 -0.231 0.000 0.810 304 A HN 0.479 nan 8.150 nan 0.000 0.445 305 V N -0.308 119.445 119.914 -0.269 0.000 2.379 305 V HA -0.178 3.941 4.120 -0.002 0.000 0.245 305 V C 3.031 179.011 176.094 -0.191 0.000 1.044 305 V CA 1.727 63.919 62.300 -0.180 0.000 1.036 305 V CB -1.107 30.649 31.823 -0.111 0.000 0.664 305 V HN 0.589 nan 8.190 nan 0.000 0.453 306 A N 0.149 122.844 122.820 -0.208 0.000 1.933 306 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 306 A C 2.423 179.878 177.584 -0.216 0.000 1.175 306 A CA 2.037 53.969 52.037 -0.174 0.000 0.628 306 A CB -0.755 18.162 19.000 -0.137 0.000 0.814 306 A HN 0.559 nan 8.150 nan 0.000 0.444 307 A N -0.078 122.519 122.820 -0.372 0.000 1.933 307 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 307 A C 1.824 179.278 177.584 -0.217 0.000 1.175 307 A CA 2.187 53.996 52.037 -0.379 0.000 0.628 307 A CB -0.712 17.767 19.000 -0.869 0.000 0.814 307 A HN 0.639 nan 8.150 nan 0.000 0.444 308 D N -2.477 117.797 120.400 -0.210 0.000 2.103 308 D HA 0.156 4.795 4.640 -0.002 0.000 0.199 308 D C 1.456 177.701 176.300 -0.093 0.000 0.978 308 D CA 2.309 56.235 54.000 -0.124 0.000 0.829 308 D CB -0.122 40.610 40.800 -0.114 0.000 0.981 308 D HN 0.619 nan 8.370 nan 0.000 0.464 309 G N -0.243 108.498 108.800 -0.100 0.000 2.217 309 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.246 309 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.246 309 G C 1.316 176.178 174.900 -0.064 0.000 0.990 309 G CA 0.414 45.468 45.100 -0.076 0.000 0.627 309 G HN 0.363 nan 8.290 nan 0.000 0.522 310 R N -0.370 120.091 120.500 -0.064 0.000 2.210 310 R HA 0.374 4.713 4.340 -0.002 0.000 0.203 310 R C 1.065 177.328 176.300 -0.062 0.000 1.010 310 R CA 0.392 56.459 56.100 -0.056 0.000 1.008 310 R CB 0.240 30.510 30.300 -0.050 0.000 0.923 310 R HN 0.461 nan 8.270 nan 0.000 0.469 311 I N 1.249 121.775 120.570 -0.072 0.000 2.428 311 I HA 0.139 4.308 4.170 -0.002 0.000 0.296 311 I C -0.091 175.972 176.117 -0.089 0.000 0.985 311 I CA -0.192 61.059 61.300 -0.081 0.000 1.260 311 I CB 1.539 39.490 38.000 -0.081 0.000 1.389 311 I HN 0.005 nan 8.210 nan 0.000 0.484 312 E N 6.056 126.193 120.200 -0.106 0.000 2.369 312 E HA 0.414 4.763 4.350 -0.002 0.000 0.270 312 E C -2.551 173.931 176.600 -0.197 0.000 0.909 312 E CA -2.125 54.204 56.400 -0.118 0.000 0.775 312 E CB 1.797 31.441 29.700 -0.094 0.000 1.270 312 E HN 0.262 nan 8.360 nan 0.000 0.445 313 P HA -0.022 nan 4.420 nan 0.000 0.264 313 P C 0.505 177.263 177.300 -0.904 0.000 1.183 313 P CA 1.206 64.044 63.100 -0.437 0.000 0.763 313 P CB 0.370 32.003 31.700 -0.112 0.000 0.807 314 G N 1.818 109.681 108.800 -1.561 0.000 2.217 314 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.246 314 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.246 314 G C -0.024 174.594 174.900 -0.470 0.000 0.990 314 G CA -0.304 43.887 45.100 -1.515 0.000 0.627 314 G HN 0.498 nan 8.290 nan 0.000 0.522 315 D N 0.532 120.735 120.400 -0.328 0.000 2.414 315 D HA 0.395 5.034 4.640 -0.002 0.000 0.242 315 D C 0.781 176.993 176.300 -0.145 0.000 1.129 315 D CA 0.182 54.089 54.000 -0.156 0.000 0.885 315 D CB 0.826 41.539 40.800 -0.144 0.000 1.198 315 D HN 0.391 nan 8.370 nan 0.000 0.437 316 M N 2.764 122.251 119.600 -0.188 0.000 2.144 316 M HA 0.190 4.669 4.480 -0.002 0.000 0.356 316 M C -1.069 175.075 176.300 -0.260 0.000 1.217 316 M CA -0.895 54.125 55.300 -0.467 0.000 1.087 316 M CB 0.797 33.083 32.600 -0.523 0.000 1.609 316 M HN 0.137 nan 8.290 nan 0.000 0.467 317 L N 6.184 127.269 121.223 -0.229 0.000 2.313 317 L HA 0.227 4.566 4.340 -0.002 0.000 0.282 317 L C -0.115 176.814 176.870 0.099 0.000 1.092 317 L CA 0.605 55.431 54.840 -0.023 0.000 0.831 317 L CB 0.766 42.848 42.059 0.039 0.000 1.159 317 L HN 0.922 nan 8.230 nan 0.000 0.442 318 L N 3.001 124.264 121.223 0.066 0.000 2.388 318 L HA 0.312 4.651 4.340 -0.002 0.000 0.209 318 L C 0.466 177.258 176.870 -0.131 0.000 1.061 318 L CA 0.099 54.952 54.840 0.022 0.000 0.834 318 L CB 0.072 42.104 42.059 -0.046 0.000 1.029 318 L HN 0.670 nan 8.230 nan 0.000 0.473 319 Q N -0.082 119.573 119.800 -0.241 0.000 2.386 319 Q HA 0.441 4.780 4.340 -0.002 0.000 0.274 319 Q C -2.028 173.753 176.000 -0.364 0.000 1.011 319 Q CA -0.263 55.236 55.803 -0.506 0.000 0.867 319 Q CB 3.395 31.954 28.738 -0.297 0.000 1.409 319 Q HN -0.145 nan 8.270 nan 0.000 0.395 320 V N 4.878 124.506 119.914 -0.477 0.000 2.483 320 V HA 0.496 4.615 4.120 -0.002 0.000 0.297 320 V C -0.292 175.707 176.094 -0.159 0.000 1.027 320 V CA 0.021 62.216 62.300 -0.175 0.000 0.855 320 V CB 1.443 33.276 31.823 0.017 0.000 0.995 320 V HN 1.076 nan 8.190 nan 0.000 0.424 321 N N 4.470 123.111 118.700 -0.099 0.000 1.188 321 N HA -0.238 4.501 4.740 -0.002 0.000 0.128 321 N C 0.508 175.956 175.510 -0.102 0.000 0.759 321 N CA 2.058 55.061 53.050 -0.077 0.000 0.905 321 N CB -0.710 37.750 38.487 -0.044 0.000 1.156 321 N HN 0.827 nan 8.380 nan 0.000 0.553 322 D N 0.465 120.814 120.400 -0.086 0.000 2.325 322 D HA 0.087 4.726 4.640 -0.002 0.000 0.225 322 D C -0.041 176.185 176.300 -0.122 0.000 1.096 322 D CA 0.339 54.285 54.000 -0.090 0.000 0.844 322 D CB -0.024 40.742 40.800 -0.055 0.000 0.925 322 D HN 0.234 nan 8.370 nan 0.000 0.513 323 M N 1.225 120.714 119.600 -0.185 0.000 2.055 323 M HA 0.167 4.646 4.480 -0.002 0.000 0.347 323 M C -0.050 175.930 176.300 -0.534 0.000 1.123 323 M CA -0.392 54.759 55.300 -0.249 0.000 1.035 323 M CB 0.797 33.307 32.600 -0.150 0.000 1.484 323 M HN -0.221 nan 8.290 nan 0.000 0.428 324 N N 2.908 121.391 118.700 -0.361 0.000 2.426 324 N HA 0.301 5.040 4.740 -0.002 0.000 0.275 324 N C -0.305 175.072 175.510 -0.221 0.000 1.019 324 N CA -0.131 52.697 53.050 -0.371 0.000 0.941 324 N CB 0.921 39.298 38.487 -0.183 0.000 1.123 324 N HN 0.503 nan 8.380 nan 0.000 0.486 325 F N 1.363 121.291 119.950 -0.036 0.000 2.765 325 F HA 0.174 4.700 4.527 -0.002 0.000 0.302 325 F C 1.782 177.559 175.800 -0.038 0.000 1.111 325 F CA -0.211 57.766 58.000 -0.038 0.000 1.359 325 F CB 0.528 39.497 39.000 -0.053 0.000 1.097 325 F HN 0.472 nan 8.300 nan 0.000 0.577 326 E N 0.504 120.764 120.200 0.100 0.000 2.265 326 E HA -0.133 4.216 4.350 -0.002 0.000 0.196 326 E C 0.745 177.373 176.600 0.047 0.000 0.996 326 E CA 0.702 57.134 56.400 0.053 0.000 0.832 326 E CB -0.082 29.625 29.700 0.013 0.000 0.756 326 E HN 0.348 nan 8.360 nan 0.000 0.491 327 N N 0.317 119.047 118.700 0.051 0.000 2.338 327 N HA 0.134 4.873 4.740 -0.002 0.000 0.251 327 N C -0.272 175.269 175.510 0.051 0.000 1.199 327 N CA 0.097 53.171 53.050 0.040 0.000 0.879 327 N CB 0.634 39.136 38.487 0.025 0.000 1.159 327 N HN 0.210 nan 8.380 nan 0.000 0.514 328 M N -1.132 118.513 119.600 0.075 0.000 2.724 328 M HA 0.560 5.039 4.480 -0.002 0.000 0.310 328 M C 0.439 176.765 176.300 0.043 0.000 1.217 328 M CA -0.894 54.447 55.300 0.067 0.000 0.894 328 M CB 1.620 34.279 32.600 0.098 0.000 1.719 328 M HN -0.108 nan 8.290 nan 0.000 0.479 329 S N 0.720 116.436 115.700 0.027 0.000 2.584 329 S HA 0.161 4.630 4.470 -0.002 0.000 0.270 329 S C 0.469 175.060 174.600 -0.015 0.000 1.346 329 S CA -0.302 57.904 58.200 0.011 0.000 1.018 329 S CB 0.405 63.612 63.200 0.011 0.000 0.899 329 S HN 0.822 nan 8.310 nan 0.000 0.542 330 N N 1.842 120.530 118.700 -0.019 0.000 2.104 330 N HA -0.116 4.623 4.740 -0.002 0.000 0.190 330 N C 1.066 176.537 175.510 -0.065 0.000 1.024 330 N CA 1.696 54.716 53.050 -0.050 0.000 0.853 330 N CB -0.772 37.708 38.487 -0.011 0.000 1.008 330 N HN 0.691 nan 8.380 nan 0.000 0.424 331 D N 0.853 121.235 120.400 -0.031 0.000 2.117 331 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 331 D C 1.325 177.605 176.300 -0.033 0.000 0.987 331 D CA 0.850 54.834 54.000 -0.027 0.000 0.829 331 D CB -0.321 40.474 40.800 -0.008 0.000 0.961 331 D HN 0.214 nan 8.370 nan 0.000 0.460 332 D N 0.240 120.626 120.400 -0.022 0.000 2.117 332 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 332 D C 2.000 178.284 176.300 -0.027 0.000 0.987 332 D CA 1.159 55.156 54.000 -0.005 0.000 0.829 332 D CB -0.101 40.712 40.800 0.021 0.000 0.961 332 D HN 0.113 nan 8.370 nan 0.000 0.460 333 A N 0.631 123.388 122.820 -0.105 0.000 1.883 333 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 333 A C 2.565 179.918 177.584 -0.385 0.000 1.186 333 A CA 1.444 53.276 52.037 -0.341 0.000 0.624 333 A CB -0.775 17.856 19.000 -0.615 0.000 0.822 333 A HN 0.160 nan 8.150 nan 0.000 0.444 334 V N -0.012 119.752 119.914 -0.249 0.000 2.427 334 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 334 V C 2.611 178.669 176.094 -0.060 0.000 1.051 334 V CA 2.136 64.341 62.300 -0.159 0.000 1.048 334 V CB -0.866 30.898 31.823 -0.098 0.000 0.666 334 V HN 0.664 nan 8.190 nan 0.000 0.456 335 R N 0.103 120.583 120.500 -0.033 0.000 2.083 335 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 335 R C 2.209 178.532 176.300 0.039 0.000 1.137 335 R CA 2.008 58.112 56.100 0.008 0.000 0.951 335 R CB -0.359 29.948 30.300 0.011 0.000 0.851 335 R HN 0.390 nan 8.270 nan 0.000 0.434 336 V N 1.315 121.263 119.914 0.056 0.000 2.358 336 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 336 V C 2.284 178.465 176.094 0.145 0.000 1.047 336 V CA 1.449 63.818 62.300 0.116 0.000 1.035 336 V CB -0.502 31.428 31.823 0.180 0.000 0.658 336 V HN 0.350 nan 8.190 nan 0.000 0.452 337 L N 0.198 121.501 121.223 0.134 0.000 2.012 337 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 337 L C 2.561 179.501 176.870 0.116 0.000 1.073 337 L CA 1.997 56.926 54.840 0.149 0.000 0.748 337 L CB -0.689 41.396 42.059 0.044 0.000 0.891 337 L HN 0.140 nan 8.230 nan 0.000 0.431 338 R N -0.519 120.043 120.500 0.105 0.000 2.083 338 R HA -0.176 4.163 4.340 -0.002 0.000 0.237 338 R C 1.974 178.411 176.300 0.228 0.000 1.137 338 R CA 1.720 57.927 56.100 0.179 0.000 0.951 338 R CB -0.472 29.905 30.300 0.130 0.000 0.851 338 R HN 0.475 nan 8.270 nan 0.000 0.434 339 D N 0.386 120.871 120.400 0.141 0.000 2.123 339 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 339 D C 1.873 178.248 176.300 0.125 0.000 0.992 339 D CA 1.184 55.259 54.000 0.124 0.000 0.833 339 D CB -0.166 40.683 40.800 0.083 0.000 0.954 339 D HN 0.254 nan 8.370 nan 0.000 0.455 340 I N 0.685 121.318 120.570 0.106 0.000 2.252 340 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 340 I C 2.429 178.576 176.117 0.049 0.000 1.102 340 I CA 0.728 62.073 61.300 0.074 0.000 1.385 340 I CB -0.195 37.849 38.000 0.072 0.000 1.064 340 I HN -0.038 nan 8.210 nan 0.000 0.414 341 V N -2.179 117.753 119.914 0.031 0.000 2.970 341 V HA -0.182 3.937 4.120 -0.002 0.000 0.260 341 V C 1.451 177.419 176.094 -0.210 0.000 1.100 341 V CA 1.508 63.760 62.300 -0.081 0.000 1.122 341 V CB -1.241 30.513 31.823 -0.116 0.000 0.721 341 V HN 0.427 nan 8.190 nan 0.000 0.483 342 H N 0.279 119.378 119.070 0.048 0.000 2.519 342 H HA 0.437 4.992 4.556 -0.002 0.000 0.289 342 H C 0.190 175.540 175.328 0.037 0.000 1.040 342 H CA -0.134 55.940 56.048 0.044 0.000 1.165 342 H CB 0.162 29.947 29.762 0.037 0.000 1.462 342 H HN 0.449 nan 8.280 nan 0.000 0.555 343 K N 2.213 122.668 120.400 0.093 0.000 2.235 343 K HA 0.242 4.561 4.320 -0.002 0.000 0.266 343 K C -2.440 174.184 176.600 0.039 0.000 0.980 343 K CA -2.078 54.248 56.287 0.065 0.000 0.849 343 K CB 1.400 33.932 32.500 0.052 0.000 1.098 343 K HN 0.041 nan 8.250 nan 0.000 0.445 344 P HA 0.042 nan 4.420 nan 0.000 0.267 344 P C 0.180 177.491 177.300 0.018 0.000 1.201 344 P CA 0.241 63.357 63.100 0.027 0.000 0.775 344 P CB 0.613 32.330 31.700 0.027 0.000 0.854 345 G N 1.494 110.301 108.800 0.012 0.000 2.343 345 G HA2 0.105 4.064 3.960 -0.002 0.000 0.465 345 G HA3 0.105 4.064 3.960 -0.002 0.000 0.465 345 G C -3.242 171.659 174.900 0.002 0.000 1.282 345 G CA -0.859 44.245 45.100 0.006 0.000 0.996 345 G HN 0.583 nan 8.290 nan 0.000 0.521 346 P HA 0.611 nan 4.420 nan 0.000 0.275 346 P C -0.631 176.665 177.300 -0.008 0.000 1.228 346 P CA -0.221 62.876 63.100 -0.005 0.000 0.786 346 P CB 1.033 32.729 31.700 -0.007 0.000 0.927 347 I N 2.287 122.850 120.570 -0.011 0.000 2.478 347 I HA 0.219 4.388 4.170 -0.002 0.000 0.287 347 I C -0.363 175.741 176.117 -0.021 0.000 1.042 347 I CA -0.877 60.415 61.300 -0.014 0.000 1.067 347 I CB 2.031 40.023 38.000 -0.013 0.000 1.233 347 I HN 0.047 nan 8.210 nan 0.000 0.431 348 V N 7.245 127.142 119.914 -0.028 0.000 2.384 348 V HA 0.507 4.625 4.120 -0.002 0.000 0.287 348 V C 0.030 176.098 176.094 -0.043 0.000 1.020 348 V CA -0.533 61.746 62.300 -0.036 0.000 0.850 348 V CB 2.275 34.074 31.823 -0.041 0.000 0.987 348 V HN 0.433 nan 8.190 nan 0.000 0.436 349 L N 4.149 125.348 121.223 -0.040 0.000 2.341 349 L HA 0.662 5.001 4.340 -0.002 0.000 0.278 349 L C -0.070 176.772 176.870 -0.047 0.000 1.005 349 L CA -0.264 54.554 54.840 -0.037 0.000 0.818 349 L CB 2.302 44.347 42.059 -0.023 0.000 1.259 349 L HN 0.554 nan 8.230 nan 0.000 0.418 350 T N 2.664 117.185 114.554 -0.056 0.000 2.792 350 T HA 0.572 4.921 4.350 -0.002 0.000 0.280 350 T C -0.304 174.367 174.700 -0.049 0.000 0.990 350 T CA -0.505 61.561 62.100 -0.057 0.000 0.960 350 T CB 1.935 70.761 68.868 -0.071 0.000 0.939 350 T HN 0.419 nan 8.240 nan 0.000 0.439 351 V N 0.196 120.079 119.914 -0.051 0.000 3.074 351 V HA 1.032 5.151 4.120 -0.002 0.000 0.314 351 V C -0.442 175.617 176.094 -0.059 0.000 1.117 351 V CA -1.521 60.742 62.300 -0.060 0.000 1.014 351 V CB 1.590 33.370 31.823 -0.070 0.000 1.057 351 V HN 0.999 nan 8.190 nan 0.000 0.438 352 A N 2.136 124.916 122.820 -0.067 0.000 2.292 352 A HA 0.700 5.019 4.320 -0.002 0.000 0.319 352 A C 0.140 177.697 177.584 -0.044 0.000 1.206 352 A CA -0.742 51.266 52.037 -0.049 0.000 0.835 352 A CB 0.656 19.628 19.000 -0.046 0.000 1.164 352 A HN 0.734 nan 8.150 nan 0.000 0.505 353 K N 2.778 123.160 120.400 -0.030 0.000 2.111 353 K HA 0.195 4.514 4.320 -0.002 0.000 0.249 353 K C 0.128 176.723 176.600 -0.009 0.000 1.157 353 K CA 0.223 56.492 56.287 -0.029 0.000 1.048 353 K CB -0.203 32.282 32.500 -0.025 0.000 1.498 353 K HN 0.797 nan 8.250 nan 0.000 0.344 358 W N 1.744 123.028 121.300 -0.028 0.000 2.647 358 W HA 0.735 5.395 4.660 -0.001 0.000 0.328 358 W C -1.629 174.848 176.519 -0.069 0.000 1.018 358 W CA -1.358 55.965 57.345 -0.037 0.000 1.245 358 W CB 1.685 31.123 29.460 -0.036 0.000 1.356 358 W HN 0.066 nan 8.180 nan 0.000 0.443 359 K N 4.676 125.163 120.400 0.145 0.000 2.376 359 K HA 0.230 4.549 4.320 -0.002 0.000 0.257 359 K C -1.034 175.477 176.600 -0.148 0.000 0.939 359 K CA -0.420 55.832 56.287 -0.059 0.000 0.809 359 K CB 1.272 33.603 32.500 -0.281 0.000 1.121 359 K HN 0.274 nan 8.250 nan 0.000 0.425 360 D N 3.529 123.871 120.400 -0.097 0.000 2.313 360 D HA 0.095 4.734 4.640 -0.002 0.000 0.239 360 D C -0.272 175.901 176.300 -0.213 0.000 1.142 360 D CA -0.037 53.917 54.000 -0.077 0.000 0.847 360 D CB 0.539 41.349 40.800 0.015 0.000 1.082 360 D HN 0.519 nan 8.370 nan 0.000 0.480 361 Y N 2.568 122.851 120.300 -0.027 0.000 2.466 361 Y HA 0.274 4.824 4.550 -0.001 0.000 0.272 361 Y C 1.802 177.687 175.900 -0.025 0.000 1.169 361 Y CA 0.434 58.523 58.100 -0.018 0.000 1.285 361 Y CB 0.215 38.666 38.460 -0.016 0.000 1.078 361 Y HN 0.671 nan 8.280 nan 0.000 0.523 362 G N 0.031 108.854 108.800 0.038 0.000 2.698 362 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.233 362 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.233 362 G C -0.548 174.339 174.900 -0.021 0.000 1.352 362 G CA -0.660 44.395 45.100 -0.075 0.000 0.879 362 G HN 0.350 nan 8.290 nan 0.000 0.567 363 W N -0.688 120.649 121.300 0.061 0.000 2.264 363 W HA 0.396 5.056 4.660 -0.001 0.000 0.331 363 W C 1.593 178.135 176.519 0.039 0.000 1.364 363 W CA -0.238 57.133 57.345 0.042 0.000 1.253 363 W CB 0.368 29.847 29.460 0.032 0.000 1.215 363 W HN 0.529 nan 8.180 nan 0.000 0.561 364 I N 2.440 123.193 120.570 0.305 0.000 2.493 364 I HA -0.221 3.948 4.170 -0.002 0.000 0.254 364 I C 1.120 177.315 176.117 0.129 0.000 1.160 364 I CA 1.337 62.733 61.300 0.160 0.000 1.445 364 I CB -0.348 37.712 38.000 0.100 0.000 1.086 364 I HN 0.300 nan 8.210 nan 0.000 0.433 365 D N 1.900 122.382 120.400 0.138 0.000 2.934 365 D HA 0.257 4.896 4.640 -0.002 0.000 0.237 365 D C 0.384 176.732 176.300 0.081 0.000 1.158 365 D CA 0.281 54.317 54.000 0.060 0.000 0.971 365 D CB -0.316 40.471 40.800 -0.022 0.000 1.123 365 D HN 0.390 nan 8.370 nan 0.000 0.467 366 G N -0.803 108.062 108.800 0.109 0.000 2.672 366 G HA2 0.531 4.490 3.960 -0.002 0.000 0.292 366 G HA3 0.531 4.490 3.960 -0.002 0.000 0.292 366 G C -0.241 174.706 174.900 0.078 0.000 1.375 366 G CA -0.626 44.536 45.100 0.104 0.000 0.890 366 G HN 0.278 nan 8.290 nan 0.000 0.476 367 K N 0.000 120.439 120.400 0.065 0.000 2.780 367 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 367 K CA 0.000 56.319 56.287 0.053 0.000 0.838 367 K CB 0.000 32.525 32.500 0.041 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543