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 3bzx_1_B DATA FIRST_RESID 263 DATA SEQUENCE PTAIAICLYY KLGETPLPLV IETGKDAKAL QIIKLAELYD IPVIEDIPLA DATA SEQUENCE RSLYKNIHKG QYITEDFFEP VAQLIRIAID LDY 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 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P C 0.000 177.282 177.300 -0.030 0.000 1.155 263 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 263 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 264 T N 0.490 115.019 114.554 -0.042 0.000 2.930 264 T HA 0.716 5.062 4.350 -0.006 0.000 0.313 264 T C -0.191 174.455 174.700 -0.091 0.000 1.019 264 T CA -0.377 61.684 62.100 -0.065 0.000 1.004 264 T CB 1.125 69.949 68.868 -0.072 0.000 0.987 264 T HN 0.701 nan 8.240 nan 0.000 0.456 265 A N 4.416 127.183 122.820 -0.087 0.000 2.462 265 A HA 0.665 4.981 4.320 -0.006 0.000 0.243 265 A C -0.098 177.390 177.584 -0.160 0.000 1.076 265 A CA -0.230 51.750 52.037 -0.095 0.000 0.773 265 A CB 0.051 19.012 19.000 -0.066 0.000 1.010 265 A HN 0.695 nan 8.150 nan 0.000 0.493 266 I N 0.474 120.945 120.570 -0.165 0.000 2.647 266 I HA 0.653 4.820 4.170 -0.006 0.000 0.295 266 I C 0.115 176.165 176.117 -0.112 0.000 1.078 266 I CA -0.349 60.804 61.300 -0.244 0.000 1.048 266 I CB 1.496 39.297 38.000 -0.331 0.000 1.239 266 I HN 0.785 nan 8.210 nan 0.000 0.421 267 A N 6.403 129.182 122.820 -0.069 0.000 2.422 267 A HA 0.889 5.206 4.320 -0.006 0.000 0.302 267 A C -1.332 176.288 177.584 0.060 0.000 1.041 267 A CA -0.358 51.681 52.037 0.002 0.000 0.708 267 A CB 1.421 20.425 19.000 0.007 0.000 1.257 267 A HN 0.452 nan 8.150 nan 0.000 0.414 268 I N 1.518 122.127 120.570 0.065 0.000 2.439 268 I HA 0.342 4.509 4.170 -0.006 0.000 0.285 268 I C -0.585 175.569 176.117 0.061 0.000 1.021 268 I CA -0.098 61.249 61.300 0.080 0.000 1.091 268 I CB 1.601 39.645 38.000 0.073 0.000 1.242 268 I HN 0.566 nan 8.210 nan 0.000 0.439 269 C N 6.931 126.268 119.300 0.062 0.000 2.285 269 C HA 0.635 5.091 4.460 -0.006 0.000 0.335 269 C C 0.255 175.294 174.990 0.081 0.000 1.267 269 C CA -0.793 58.265 59.018 0.068 0.000 1.762 269 C CB -0.494 27.282 27.740 0.059 0.000 2.365 269 C HN 0.564 nan 8.230 nan 0.000 0.527 270 L N 3.442 124.727 121.223 0.103 0.000 2.329 270 L HA 0.513 4.850 4.340 -0.006 0.000 0.279 270 L C -0.611 176.391 176.870 0.220 0.000 1.014 270 L CA -0.520 54.400 54.840 0.133 0.000 0.814 270 L CB 1.160 43.278 42.059 0.099 0.000 1.257 270 L HN 0.684 nan 8.230 nan 0.000 0.424 271 Y N 3.445 123.801 120.300 0.093 0.000 2.361 271 Y HA 0.471 5.018 4.550 -0.006 0.000 0.337 271 Y C -1.650 174.376 175.900 0.210 0.000 0.965 271 Y CA -0.784 57.382 58.100 0.110 0.000 1.091 271 Y CB 1.517 40.015 38.460 0.063 0.000 1.182 271 Y HN 0.523 nan 8.280 nan 0.000 0.450 272 Y N 6.246 126.266 120.300 -0.467 0.000 2.396 272 Y HA 0.468 5.015 4.550 -0.006 0.000 0.332 272 Y C -1.737 173.838 175.900 -0.543 0.000 1.034 272 Y CA -0.987 56.850 58.100 -0.437 0.000 1.057 272 Y CB 1.243 39.602 38.460 -0.168 0.000 1.220 272 Y HN 0.593 nan 8.280 nan 0.000 0.440 273 K N 7.026 126.796 120.400 -1.050 0.000 2.579 273 K HA 0.296 4.612 4.320 -0.006 0.000 0.250 273 K C -1.823 174.331 176.600 -0.743 0.000 0.952 273 K CA -0.628 55.222 56.287 -0.728 0.000 0.857 273 K CB 0.941 33.140 32.500 -0.502 0.000 1.123 273 K HN 0.710 nan 8.250 nan 0.000 0.433 274 L N 4.033 124.870 121.223 -0.645 0.000 2.578 274 L HA 0.170 4.507 4.340 -0.006 0.000 0.279 274 L C 1.028 177.739 176.870 -0.266 0.000 1.227 274 L CA 2.824 57.398 54.840 -0.443 0.000 0.900 274 L CB -0.389 41.537 42.059 -0.223 0.000 1.144 274 L HN 1.065 nan 8.230 nan 0.000 0.496 275 G N 3.359 112.036 108.800 -0.205 0.000 2.199 275 G HA2 -0.314 3.643 3.960 -0.006 0.000 0.254 275 G HA3 -0.314 3.643 3.960 -0.006 0.000 0.254 275 G C 0.831 175.671 174.900 -0.101 0.000 0.982 275 G CA 0.632 45.660 45.100 -0.119 0.000 0.632 275 G HN 0.732 nan 8.290 nan 0.000 0.529 276 E N 0.051 120.167 120.200 -0.139 0.000 2.307 276 E HA 0.146 4.492 4.350 -0.006 0.000 0.192 276 E C 1.135 177.714 176.600 -0.035 0.000 0.967 276 E CA 0.824 57.185 56.400 -0.064 0.000 1.042 276 E CB 0.228 29.904 29.700 -0.040 0.000 1.126 276 E HN 0.545 nan 8.360 nan 0.000 0.484 277 T N 1.199 115.696 114.554 -0.095 0.000 2.749 277 T HA 0.260 4.607 4.350 -0.006 0.000 0.295 277 T C -1.768 172.927 174.700 -0.009 0.000 0.936 277 T CA -1.625 60.502 62.100 0.045 0.000 1.060 277 T CB 1.412 70.333 68.868 0.089 0.000 0.904 277 T HN 0.027 nan 8.240 nan 0.000 0.500 278 P HA 0.129 nan 4.420 nan 0.000 0.223 278 P C 0.053 177.302 177.300 -0.085 0.000 1.151 278 P CA 0.433 63.452 63.100 -0.136 0.000 0.787 278 P CB 0.356 31.895 31.700 -0.267 0.000 0.788 279 L N -1.635 119.531 121.223 -0.096 0.000 2.409 279 L HA 0.488 4.824 4.340 -0.006 0.000 0.255 279 L C -2.742 174.297 176.870 0.282 0.000 1.027 279 L CA -2.997 51.838 54.840 -0.009 0.000 0.834 279 L CB 2.481 44.466 42.059 -0.123 0.000 1.426 279 L HN -0.431 nan 8.230 nan 0.000 0.411 280 P HA 0.074 nan 4.420 nan 0.000 0.265 280 P C -1.189 176.292 177.300 0.302 0.000 1.193 280 P CA -0.000 63.210 63.100 0.184 0.000 0.765 280 P CB 0.495 32.182 31.700 -0.021 0.000 0.823 281 L N 4.817 126.206 121.223 0.277 0.000 2.346 281 L HA 0.374 4.711 4.340 -0.006 0.000 0.276 281 L C -0.860 176.073 176.870 0.105 0.000 1.006 281 L CA -0.623 54.313 54.840 0.160 0.000 0.817 281 L CB 1.993 44.137 42.059 0.141 0.000 1.272 281 L HN 0.020 nan 8.230 nan 0.000 0.421 282 V N 7.163 127.090 119.914 0.022 0.000 2.370 282 V HA 0.127 4.243 4.120 -0.006 0.000 0.257 282 V C 1.230 177.325 176.094 0.002 0.000 1.064 282 V CA 0.386 62.694 62.300 0.014 0.000 0.975 282 V CB 0.503 32.311 31.823 -0.024 0.000 1.067 282 V HN 0.842 nan 8.190 nan 0.000 0.485 283 I N 2.565 123.154 120.570 0.032 0.000 2.852 283 I HA 0.177 4.344 4.170 -0.006 0.000 0.264 283 I C 0.630 176.739 176.117 -0.012 0.000 1.179 283 I CA 0.901 62.199 61.300 -0.003 0.000 1.480 283 I CB 0.445 38.435 38.000 -0.016 0.000 1.111 283 I HN 0.556 nan 8.210 nan 0.000 0.441 284 E N 0.543 120.750 120.200 0.011 0.000 2.372 284 E HA 0.352 4.698 4.350 -0.006 0.000 0.279 284 E C -0.987 175.640 176.600 0.046 0.000 0.946 284 E CA -0.302 56.109 56.400 0.019 0.000 0.769 284 E CB 2.180 31.892 29.700 0.019 0.000 1.230 284 E HN 0.117 nan 8.360 nan 0.000 0.442 285 T N -1.907 112.686 114.554 0.064 0.000 2.865 285 T HA 0.903 5.250 4.350 -0.006 0.000 0.294 285 T C -0.085 174.700 174.700 0.140 0.000 1.119 285 T CA -0.762 61.417 62.100 0.132 0.000 1.007 285 T CB 2.324 71.303 68.868 0.186 0.000 1.225 285 T HN 0.540 nan 8.240 nan 0.000 0.515 286 G N 0.555 109.458 108.800 0.172 0.000 2.703 286 G HA2 0.628 4.584 3.960 -0.006 0.000 0.294 286 G HA3 0.628 4.584 3.960 -0.006 0.000 0.294 286 G C -1.751 173.143 174.900 -0.011 0.000 1.451 286 G CA -1.150 44.011 45.100 0.101 0.000 0.869 286 G HN 0.972 nan 8.290 nan 0.000 0.516 287 K N 0.549 120.927 120.400 -0.037 0.000 2.340 287 K HA 0.771 5.088 4.320 -0.006 0.000 0.244 287 K C -0.221 176.337 176.600 -0.070 0.000 0.973 287 K CA -0.575 55.623 56.287 -0.149 0.000 0.828 287 K CB 2.292 34.661 32.500 -0.218 0.000 1.226 287 K HN 0.442 nan 8.250 nan 0.000 0.437 288 D N 0.227 120.578 120.400 -0.081 0.000 3.685 288 D HA -0.380 4.257 4.640 -0.006 0.000 0.152 288 D C 1.325 177.605 176.300 -0.033 0.000 0.966 288 D CA 2.164 56.135 54.000 -0.048 0.000 1.085 288 D CB -1.296 39.484 40.800 -0.033 0.000 0.521 288 D HN 0.694 nan 8.370 nan 0.000 0.543 289 A N 0.689 123.497 122.820 -0.020 0.000 1.948 289 A HA -0.249 4.067 4.320 -0.006 0.000 0.220 289 A C 2.075 179.653 177.584 -0.011 0.000 1.177 289 A CA 3.015 55.044 52.037 -0.014 0.000 0.636 289 A CB -0.501 18.493 19.000 -0.009 0.000 0.815 289 A HN 0.482 nan 8.150 nan 0.000 0.449 290 K N -0.527 119.869 120.400 -0.007 0.000 2.155 290 K HA 0.016 4.333 4.320 -0.006 0.000 0.203 290 K C 2.124 178.724 176.600 -0.000 0.000 1.052 290 K CA 0.965 57.253 56.287 0.002 0.000 0.948 290 K CB -0.286 32.224 32.500 0.015 0.000 0.728 290 K HN 0.379 nan 8.250 nan 0.000 0.448 291 A N 1.623 124.433 122.820 -0.017 0.000 1.877 291 A HA -0.132 4.185 4.320 -0.006 0.000 0.216 291 A C 2.071 179.645 177.584 -0.017 0.000 1.186 291 A CA 1.260 53.282 52.037 -0.024 0.000 0.620 291 A CB -0.642 18.322 19.000 -0.060 0.000 0.822 291 A HN 0.294 nan 8.150 nan 0.000 0.443 292 L N -0.929 120.282 121.223 -0.020 0.000 2.042 292 L HA -0.281 4.056 4.340 -0.006 0.000 0.210 292 L C 2.880 179.743 176.870 -0.012 0.000 1.076 292 L CA 1.995 56.825 54.840 -0.017 0.000 0.749 292 L CB -0.775 41.273 42.059 -0.018 0.000 0.893 292 L HN 0.531 nan 8.230 nan 0.000 0.432 293 Q N 0.972 120.767 119.800 -0.008 0.000 2.061 293 Q HA -0.197 4.139 4.340 -0.006 0.000 0.204 293 Q C 2.083 178.085 176.000 0.003 0.000 0.984 293 Q CA 1.841 57.642 55.803 -0.004 0.000 0.846 293 Q CB -0.350 28.389 28.738 0.002 0.000 0.902 293 Q HN 0.469 nan 8.270 nan 0.000 0.421 294 I N -0.013 120.564 120.570 0.012 0.000 2.208 294 I HA -0.273 3.893 4.170 -0.006 0.000 0.245 294 I C 1.845 177.975 176.117 0.021 0.000 1.097 294 I CA 0.766 62.081 61.300 0.026 0.000 1.363 294 I CB -0.322 37.695 38.000 0.030 0.000 1.051 294 I HN 0.312 nan 8.210 nan 0.000 0.413 295 I N 0.752 121.326 120.570 0.007 0.000 2.315 295 I HA -0.236 3.931 4.170 -0.006 0.000 0.248 295 I C 2.412 178.522 176.117 -0.012 0.000 1.117 295 I CA 1.569 62.870 61.300 0.002 0.000 1.404 295 I CB -1.071 36.926 38.000 -0.004 0.000 1.071 295 I HN 0.252 nan 8.210 nan 0.000 0.419 296 K N 0.596 120.982 120.400 -0.023 0.000 2.063 296 K HA -0.135 4.181 4.320 -0.006 0.000 0.208 296 K C 2.169 178.721 176.600 -0.081 0.000 1.048 296 K CA 1.181 57.440 56.287 -0.046 0.000 0.928 296 K CB -0.179 32.294 32.500 -0.045 0.000 0.713 296 K HN 0.257 nan 8.250 nan 0.000 0.442 297 L N 0.287 121.473 121.223 -0.061 0.000 2.093 297 L HA -0.141 4.196 4.340 -0.006 0.000 0.208 297 L C 2.559 179.395 176.870 -0.057 0.000 1.085 297 L CA 0.883 55.662 54.840 -0.101 0.000 0.755 297 L CB -0.540 41.545 42.059 0.044 0.000 0.904 297 L HN 0.200 nan 8.230 nan 0.000 0.435 298 A N -0.055 122.780 122.820 0.025 0.000 1.883 298 A HA -0.283 4.034 4.320 -0.006 0.000 0.217 298 A C 2.295 179.889 177.584 0.015 0.000 1.186 298 A CA 2.015 54.088 52.037 0.059 0.000 0.624 298 A CB -0.581 18.448 19.000 0.048 0.000 0.822 298 A HN 0.482 nan 8.150 nan 0.000 0.444 299 E N -0.515 119.668 120.200 -0.029 0.000 2.058 299 E HA -0.234 4.112 4.350 -0.006 0.000 0.194 299 E C 1.958 178.507 176.600 -0.086 0.000 0.997 299 E CA 1.582 57.956 56.400 -0.043 0.000 0.801 299 E CB -0.253 29.418 29.700 -0.048 0.000 0.746 299 E HN 0.440 nan 8.360 nan 0.000 0.450 300 L N 0.303 121.409 121.223 -0.195 0.000 2.042 300 L HA -0.207 4.130 4.340 -0.006 0.000 0.210 300 L C 1.573 178.262 176.870 -0.302 0.000 1.076 300 L CA 1.805 56.445 54.840 -0.334 0.000 0.749 300 L CB -0.473 41.222 42.059 -0.608 0.000 0.893 300 L HN 0.253 nan 8.230 nan 0.000 0.432 301 Y N -0.564 119.738 120.300 0.003 0.000 2.468 301 Y HA 0.144 4.691 4.550 -0.005 0.000 0.268 301 Y C 0.376 176.281 175.900 0.009 0.000 1.177 301 Y CA -0.455 57.648 58.100 0.005 0.000 1.265 301 Y CB 0.045 38.508 38.460 0.005 0.000 1.103 301 Y HN 0.157 nan 8.280 nan 0.000 0.522 302 D N 0.837 121.299 120.400 0.104 0.000 2.708 302 D HA -0.178 4.458 4.640 -0.006 0.000 0.236 302 D C -0.632 175.716 176.300 0.080 0.000 1.146 302 D CA 0.678 54.719 54.000 0.070 0.000 0.662 302 D CB -0.987 39.847 40.800 0.058 0.000 1.059 302 D HN 0.195 nan 8.370 nan 0.000 0.428 303 I N 0.479 121.106 120.570 0.095 0.000 2.371 303 I HA 0.212 4.378 4.170 -0.006 0.000 0.290 303 I C -1.613 174.541 176.117 0.061 0.000 1.028 303 I CA -2.113 59.239 61.300 0.087 0.000 1.345 303 I CB 0.153 38.217 38.000 0.108 0.000 1.407 303 I HN -0.275 nan 8.210 nan 0.000 0.501 304 P HA 0.093 nan 4.420 nan 0.000 0.264 304 P C -0.583 176.742 177.300 0.042 0.000 1.193 304 P CA 0.060 63.185 63.100 0.041 0.000 0.763 304 P CB 0.577 32.300 31.700 0.038 0.000 0.810 305 V N 5.652 125.585 119.914 0.032 0.000 2.409 305 V HA 0.396 4.513 4.120 -0.006 0.000 0.291 305 V C 0.225 176.334 176.094 0.025 0.000 1.020 305 V CA -0.398 61.920 62.300 0.029 0.000 0.848 305 V CB 1.433 33.269 31.823 0.023 0.000 0.990 305 V HN 0.408 nan 8.190 nan 0.000 0.430 306 I N 3.721 124.307 120.570 0.027 0.000 2.406 306 I HA 0.400 4.567 4.170 -0.006 0.000 0.290 306 I C 0.129 176.260 176.117 0.023 0.000 0.999 306 I CA -0.407 60.908 61.300 0.025 0.000 1.124 306 I CB 1.970 39.988 38.000 0.030 0.000 1.289 306 I HN 0.651 nan 8.210 nan 0.000 0.441 307 E N 6.273 126.484 120.200 0.018 0.000 2.152 307 E HA 0.135 4.482 4.350 -0.006 0.000 0.285 307 E C -1.219 175.393 176.600 0.021 0.000 1.043 307 E CA -0.199 56.211 56.400 0.016 0.000 0.839 307 E CB 0.772 30.478 29.700 0.010 0.000 1.069 307 E HN 0.425 nan 8.360 nan 0.000 0.399 308 D N 5.650 126.065 120.400 0.025 0.000 2.319 308 D HA 0.131 4.767 4.640 -0.006 0.000 0.237 308 D C 0.598 176.919 176.300 0.035 0.000 1.353 308 D CA -0.358 53.661 54.000 0.032 0.000 0.992 308 D CB 0.608 41.433 40.800 0.042 0.000 1.368 308 D HN 0.533 nan 8.370 nan 0.000 0.564 309 I N 3.067 123.653 120.570 0.028 0.000 2.202 309 I HA -0.063 4.103 4.170 -0.006 0.000 0.242 309 I C -0.767 175.374 176.117 0.039 0.000 1.091 309 I CA 0.606 61.921 61.300 0.025 0.000 1.368 309 I CB -0.774 37.236 38.000 0.015 0.000 1.058 309 I HN 0.317 nan 8.210 nan 0.000 0.410 310 P HA -0.185 nan 4.420 nan 0.000 0.215 310 P C 1.804 179.159 177.300 0.092 0.000 1.153 310 P CA 1.158 64.293 63.100 0.059 0.000 0.853 310 P CB 0.052 31.780 31.700 0.047 0.000 0.788 311 L N -0.397 120.884 121.223 0.096 0.000 2.056 311 L HA -0.013 4.324 4.340 -0.006 0.000 0.207 311 L C 2.234 179.178 176.870 0.122 0.000 1.078 311 L CA 1.893 56.818 54.840 0.141 0.000 0.749 311 L CB -1.575 40.558 42.059 0.124 0.000 0.901 311 L HN -0.129 nan 8.230 nan 0.000 0.433 312 A N -0.317 122.552 122.820 0.082 0.000 1.883 312 A HA -0.224 4.093 4.320 -0.006 0.000 0.217 312 A C 2.432 180.074 177.584 0.097 0.000 1.186 312 A CA 1.838 53.916 52.037 0.068 0.000 0.624 312 A CB -0.564 18.456 19.000 0.034 0.000 0.822 312 A HN 0.483 nan 8.150 nan 0.000 0.444 313 R N -0.848 119.707 120.500 0.092 0.000 2.081 313 R HA -0.100 4.237 4.340 -0.006 0.000 0.235 313 R C 2.651 179.049 176.300 0.164 0.000 1.131 313 R CA 1.493 57.663 56.100 0.116 0.000 0.960 313 R CB -0.478 29.871 30.300 0.082 0.000 0.856 313 R HN 0.562 nan 8.270 nan 0.000 0.436 314 S N 0.848 116.650 115.700 0.170 0.000 2.355 314 S HA -0.038 4.429 4.470 -0.006 0.000 0.222 314 S C 2.017 176.717 174.600 0.166 0.000 1.031 314 S CA 0.778 59.120 58.200 0.237 0.000 0.993 314 S CB -0.094 63.317 63.200 0.351 0.000 0.859 314 S HN 0.185 nan 8.310 nan 0.000 0.453 315 L N -0.161 121.071 121.223 0.015 0.000 2.042 315 L HA -0.119 4.218 4.340 -0.006 0.000 0.210 315 L C 2.349 179.172 176.870 -0.079 0.000 1.076 315 L CA 1.913 56.585 54.840 -0.279 0.000 0.749 315 L CB -0.636 41.286 42.059 -0.228 0.000 0.893 315 L HN 0.444 nan 8.230 nan 0.000 0.432 316 Y N 0.739 121.012 120.300 -0.044 0.000 2.181 316 Y HA -0.332 4.217 4.550 -0.003 0.000 0.288 316 Y C 2.768 178.698 175.900 0.050 0.000 1.146 316 Y CA 1.978 60.079 58.100 0.003 0.000 1.164 316 Y CB 0.031 38.498 38.460 0.011 0.000 0.982 316 Y HN 0.029 nan 8.280 nan 0.000 0.515 317 K N -0.297 120.164 120.400 0.101 0.000 2.103 317 K HA -0.145 4.171 4.320 -0.006 0.000 0.204 317 K C 1.570 178.196 176.600 0.044 0.000 1.052 317 K CA 1.616 57.947 56.287 0.073 0.000 0.945 317 K CB -0.079 32.495 32.500 0.125 0.000 0.722 317 K HN 0.357 nan 8.250 nan 0.000 0.443 318 N N -0.167 118.532 118.700 -0.002 0.000 2.432 318 N HA 0.028 4.765 4.740 -0.006 0.000 0.174 318 N C -0.207 175.164 175.510 -0.233 0.000 1.037 318 N CA 0.455 53.473 53.050 -0.053 0.000 0.892 318 N CB 0.767 39.332 38.487 0.131 0.000 1.049 318 N HN 0.077 nan 8.380 nan 0.000 0.442 319 I N 2.237 122.667 120.570 -0.234 0.000 2.405 319 I HA 0.217 4.384 4.170 -0.006 0.000 0.280 319 I C 0.124 176.172 176.117 -0.116 0.000 1.027 319 I CA -0.659 60.498 61.300 -0.238 0.000 1.161 319 I CB 0.101 37.940 38.000 -0.268 0.000 1.300 319 I HN -0.036 nan 8.210 nan 0.000 0.463 320 H N 3.475 122.464 119.070 -0.136 0.000 2.603 320 H HA 0.185 4.738 4.556 -0.005 0.000 0.370 320 H C 0.459 175.716 175.328 -0.118 0.000 1.225 320 H CA -0.762 55.197 56.048 -0.149 0.000 1.410 320 H CB 1.403 31.093 29.762 -0.120 0.000 1.495 320 H HN 0.373 nan 8.280 nan 0.000 0.602 321 K N 0.847 121.261 120.400 0.023 0.000 2.491 321 K HA -0.044 4.273 4.320 -0.006 0.000 0.279 321 K C 0.782 177.366 176.600 -0.027 0.000 1.026 321 K CA 1.015 57.294 56.287 -0.014 0.000 1.070 321 K CB -0.140 32.346 32.500 -0.024 0.000 0.887 321 K HN 0.954 nan 8.250 nan 0.000 0.481 322 G N 2.570 111.333 108.800 -0.062 0.000 2.176 322 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.253 322 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.253 322 G C -0.273 174.516 174.900 -0.184 0.000 0.979 322 G CA 0.130 45.165 45.100 -0.108 0.000 0.641 322 G HN 0.632 nan 8.290 nan 0.000 0.530 323 Q N -0.575 119.133 119.800 -0.152 0.000 2.245 323 Q HA 0.589 4.926 4.340 -0.006 0.000 0.256 323 Q C -0.394 175.497 176.000 -0.182 0.000 0.942 323 Q CA -0.852 54.853 55.803 -0.163 0.000 0.896 323 Q CB 1.255 29.946 28.738 -0.078 0.000 1.272 323 Q HN 0.413 nan 8.270 nan 0.000 0.442 324 Y N 1.311 121.642 120.300 0.050 0.000 2.379 324 Y HA 0.107 4.654 4.550 -0.005 0.000 0.337 324 Y C 1.060 177.008 175.900 0.079 0.000 1.238 324 Y CA -0.737 57.409 58.100 0.077 0.000 1.405 324 Y CB 0.392 38.910 38.460 0.097 0.000 1.310 324 Y HN 0.501 nan 8.280 nan 0.000 0.569 325 I N 0.099 120.842 120.570 0.288 0.000 2.892 325 I HA 0.228 4.394 4.170 -0.006 0.000 0.287 325 I C 0.358 176.704 176.117 0.382 0.000 1.205 325 I CA -0.474 60.975 61.300 0.248 0.000 1.409 325 I CB 0.602 38.757 38.000 0.258 0.000 1.367 325 I HN 0.617 nan 8.210 nan 0.000 0.597 326 T N 0.392 115.126 114.554 0.300 0.000 2.937 326 T HA 0.313 4.660 4.350 -0.006 0.000 0.283 326 T C 0.885 175.288 174.700 -0.494 0.000 1.012 326 T CA -0.146 61.996 62.100 0.071 0.000 0.997 326 T CB 1.538 70.454 68.868 0.081 0.000 1.136 326 T HN 0.835 nan 8.240 nan 0.000 0.551 327 E N 0.364 120.019 120.200 -0.909 0.000 2.160 327 E HA -0.240 4.106 4.350 -0.006 0.000 0.195 327 E C 0.899 176.975 176.600 -0.873 0.000 0.991 327 E CA 1.528 57.023 56.400 -1.508 0.000 0.810 327 E CB -0.480 28.785 29.700 -0.725 0.000 0.742 327 E HN 0.593 nan 8.360 nan 0.000 0.466 328 D N 0.253 120.292 120.400 -0.603 0.000 2.218 328 D HA -0.125 4.512 4.640 -0.006 0.000 0.204 328 D C 1.258 177.152 176.300 -0.676 0.000 0.976 328 D CA 0.943 54.557 54.000 -0.643 0.000 0.853 328 D CB -0.194 40.118 40.800 -0.814 0.000 0.939 328 D HN 0.353 nan 8.370 nan 0.000 0.481 329 F N -1.070 118.779 119.950 -0.170 0.000 2.746 329 F HA 0.232 4.756 4.527 -0.005 0.000 0.297 329 F C 1.879 177.744 175.800 0.109 0.000 1.113 329 F CA -0.313 57.676 58.000 -0.019 0.000 1.367 329 F CB -0.284 38.726 39.000 0.017 0.000 1.111 329 F HN -0.115 nan 8.300 nan 0.000 0.590 330 F N 1.272 121.273 119.950 0.086 0.000 2.065 330 F HA -0.266 4.257 4.527 -0.006 0.000 0.298 330 F C 2.274 178.076 175.800 0.003 0.000 1.112 330 F CA 1.328 59.345 58.000 0.028 0.000 1.212 330 F CB -0.332 38.664 39.000 -0.007 0.000 0.975 330 F HN 0.045 nan 8.300 nan 0.000 0.476 331 E N -0.003 120.313 120.200 0.193 0.000 2.046 331 E HA -0.140 4.206 4.350 -0.006 0.000 0.190 331 E C -0.649 175.999 176.600 0.079 0.000 0.982 331 E CA 0.791 57.250 56.400 0.097 0.000 0.800 331 E CB -1.305 28.430 29.700 0.059 0.000 0.756 331 E HN 0.306 nan 8.360 nan 0.000 0.449 332 P HA -0.133 nan 4.420 nan 0.000 0.216 332 P C 1.547 178.907 177.300 0.099 0.000 1.150 332 P CA 0.998 64.153 63.100 0.091 0.000 0.837 332 P CB 0.055 31.826 31.700 0.118 0.000 0.786 333 V N -0.003 119.989 119.914 0.130 0.000 2.453 333 V HA -0.176 3.940 4.120 -0.006 0.000 0.247 333 V C 2.498 178.609 176.094 0.028 0.000 1.048 333 V CA 1.883 64.237 62.300 0.090 0.000 1.049 333 V CB -1.676 30.215 31.823 0.112 0.000 0.672 333 V HN 0.084 nan 8.190 nan 0.000 0.457 334 A N -0.407 122.421 122.820 0.013 0.000 1.917 334 A HA -0.328 3.988 4.320 -0.006 0.000 0.219 334 A C 2.172 179.755 177.584 -0.002 0.000 1.182 334 A CA 2.176 54.195 52.037 -0.030 0.000 0.633 334 A CB -0.498 18.484 19.000 -0.030 0.000 0.819 334 A HN 0.634 nan 8.150 nan 0.000 0.448 335 Q N -0.499 119.313 119.800 0.020 0.000 2.084 335 Q HA -0.110 4.226 4.340 -0.006 0.000 0.202 335 Q C 2.105 178.120 176.000 0.025 0.000 0.978 335 Q CA 1.478 57.294 55.803 0.023 0.000 0.844 335 Q CB -0.367 28.388 28.738 0.029 0.000 0.898 335 Q HN 0.706 nan 8.270 nan 0.000 0.426 336 L N 0.191 121.433 121.223 0.032 0.000 2.046 336 L HA -0.194 4.143 4.340 -0.006 0.000 0.208 336 L C 2.321 179.210 176.870 0.032 0.000 1.077 336 L CA 0.982 55.843 54.840 0.035 0.000 0.747 336 L CB -0.430 41.655 42.059 0.044 0.000 0.896 336 L HN 0.243 nan 8.230 nan 0.000 0.432 337 I N -0.481 120.103 120.570 0.023 0.000 2.226 337 I HA -0.277 3.890 4.170 -0.006 0.000 0.245 337 I C 2.779 178.915 176.117 0.032 0.000 1.100 337 I CA 1.244 62.562 61.300 0.030 0.000 1.374 337 I CB -0.309 37.694 38.000 0.004 0.000 1.057 337 I HN 0.192 nan 8.210 nan 0.000 0.413 338 R N 0.630 121.143 120.500 0.022 0.000 2.081 338 R HA -0.128 4.209 4.340 -0.006 0.000 0.235 338 R C 2.317 178.632 176.300 0.025 0.000 1.131 338 R CA 1.404 57.519 56.100 0.024 0.000 0.960 338 R CB -0.360 29.951 30.300 0.019 0.000 0.856 338 R HN 0.352 nan 8.270 nan 0.000 0.436 339 I N 0.162 120.746 120.570 0.023 0.000 2.394 339 I HA -0.225 3.941 4.170 -0.006 0.000 0.251 339 I C 2.313 178.443 176.117 0.021 0.000 1.136 339 I CA 1.239 62.551 61.300 0.021 0.000 1.425 339 I CB -0.129 37.884 38.000 0.022 0.000 1.079 339 I HN 0.201 nan 8.210 nan 0.000 0.425 340 A N 0.046 122.884 122.820 0.029 0.000 2.063 340 A HA 0.181 4.498 4.320 -0.006 0.000 0.211 340 A C 1.257 178.862 177.584 0.035 0.000 1.177 340 A CA -0.225 51.833 52.037 0.034 0.000 0.759 340 A CB -0.156 18.872 19.000 0.046 0.000 0.857 340 A HN 0.281 nan 8.150 nan 0.000 0.468 341 I N 1.086 121.679 120.570 0.038 0.000 2.710 341 I HA -0.014 4.152 4.170 -0.006 0.000 0.286 341 I C -0.512 175.619 176.117 0.024 0.000 1.181 341 I CA -0.076 61.249 61.300 0.041 0.000 1.430 341 I CB 0.457 38.486 38.000 0.049 0.000 1.367 341 I HN 0.124 nan 8.210 nan 0.000 0.577 342 D N 6.848 127.263 120.400 0.024 0.000 2.295 342 D HA 0.155 4.792 4.640 -0.006 0.000 0.248 342 D C 0.708 177.016 176.300 0.014 0.000 1.154 342 D CA -0.010 53.993 54.000 0.006 0.000 0.857 342 D CB 1.181 41.990 40.800 0.014 0.000 1.117 342 D HN 0.492 nan 8.370 nan 0.000 0.468 343 L N 2.444 123.660 121.223 -0.012 0.000 2.599 343 L HA 0.032 4.369 4.340 -0.006 0.000 0.230 343 L C 0.515 177.451 176.870 0.110 0.000 1.141 343 L CA 0.096 54.966 54.840 0.050 0.000 0.877 343 L CB -0.112 41.969 42.059 0.036 0.000 1.009 343 L HN 0.484 nan 8.230 nan 0.000 0.447 344 D N -0.358 120.065 120.400 0.039 0.000 2.945 344 D HA -0.235 4.402 4.640 -0.006 0.000 0.225 344 D C -0.373 176.023 176.300 0.159 0.000 1.158 344 D CA 1.314 55.359 54.000 0.075 0.000 0.805 344 D CB -0.992 39.855 40.800 0.079 0.000 1.098 344 D HN 0.542 nan 8.370 nan 0.000 0.426 345 Y N 0.000 120.307 120.300 0.011 0.000 2.660 345 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 345 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 345 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 345 Y HN 0.000 nan 8.280 nan 0.000 0.758