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 1i3o_1_D DATA FIRST_RESID 310 DATA SEQUENCE SGVDDDMACH KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ DATA SEQUENCE YADKLEFMHI LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 310 S HA 0.000 nan 4.470 nan 0.000 0.327 310 S C 0.000 174.601 174.600 0.002 0.000 1.055 310 S CA 0.000 58.201 58.200 0.002 0.000 1.107 310 S CB 0.000 63.201 63.200 0.002 0.000 0.593 311 G N -0.552 108.250 108.800 0.003 0.000 2.600 311 G HA2 0.692 4.652 3.960 -0.001 0.000 0.303 311 G HA3 0.692 4.652 3.960 -0.001 0.000 0.303 311 G C -1.290 173.612 174.900 0.004 0.000 1.253 311 G CA -0.823 44.279 45.100 0.003 0.000 0.974 311 G HN 0.954 nan 8.290 nan 0.000 0.483 312 V N -0.065 119.851 119.914 0.004 0.000 2.850 312 V HA 0.279 4.399 4.120 -0.001 0.000 0.315 312 V C 0.208 176.305 176.094 0.006 0.000 1.064 312 V CA -0.520 61.783 62.300 0.005 0.000 0.979 312 V CB 2.026 33.852 31.823 0.005 0.000 1.039 312 V HN 0.722 nan 8.190 nan 0.000 0.452 313 D N 1.975 122.378 120.400 0.006 0.000 2.396 313 D HA -0.017 4.623 4.640 -0.001 0.000 0.255 313 D C 0.682 176.988 176.300 0.009 0.000 1.224 313 D CA 0.139 54.143 54.000 0.007 0.000 0.894 313 D CB -0.181 40.623 40.800 0.006 0.000 0.939 313 D HN 0.703 nan 8.370 nan 0.000 0.506 314 D N -1.072 119.333 120.400 0.009 0.000 2.519 314 D HA -0.049 4.591 4.640 -0.001 0.000 0.238 314 D C 0.878 177.187 176.300 0.015 0.000 1.192 314 D CA -0.230 53.777 54.000 0.012 0.000 0.835 314 D CB 0.184 40.991 40.800 0.012 0.000 0.975 314 D HN -0.072 nan 8.370 nan 0.000 0.490 315 D N 0.429 120.838 120.400 0.014 0.000 2.149 315 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 315 D C 1.633 177.948 176.300 0.025 0.000 0.990 315 D CA 0.906 54.916 54.000 0.017 0.000 0.839 315 D CB 0.141 40.950 40.800 0.014 0.000 0.948 315 D HN 0.255 nan 8.370 nan 0.000 0.460 316 M N -0.249 119.366 119.600 0.024 0.000 2.619 316 M HA 0.074 4.553 4.480 -0.001 0.000 0.251 316 M C 1.607 177.927 176.300 0.034 0.000 1.106 316 M CA 0.251 55.569 55.300 0.030 0.000 1.086 316 M CB -0.262 32.351 32.600 0.021 0.000 1.465 316 M HN -0.093 nan 8.290 nan 0.000 0.506 317 A N -1.218 121.621 122.820 0.031 0.000 2.348 317 A HA 0.095 4.415 4.320 -0.001 0.000 0.224 317 A C 0.736 178.348 177.584 0.046 0.000 1.227 317 A CA -0.194 51.862 52.037 0.032 0.000 0.885 317 A CB -0.068 18.945 19.000 0.022 0.000 0.933 317 A HN 0.475 nan 8.150 nan 0.000 0.506 318 C N 0.484 119.816 119.300 0.053 0.000 2.298 318 C HA 0.703 5.163 4.460 -0.001 0.000 0.323 318 C C -0.473 174.573 174.990 0.093 0.000 1.284 318 C CA -0.670 58.383 59.018 0.058 0.000 1.577 318 C CB -0.427 27.330 27.740 0.029 0.000 2.249 318 C HN 0.550 nan 8.230 nan 0.000 0.497 319 H N 4.162 123.235 119.070 0.005 0.000 2.459 319 H HA 0.618 5.173 4.556 -0.001 0.000 0.332 319 H C -0.419 174.913 175.328 0.007 0.000 1.094 319 H CA 0.134 56.185 56.048 0.005 0.000 1.224 319 H CB 0.746 30.510 29.762 0.004 0.000 1.449 319 H HN 0.757 nan 8.280 nan 0.000 0.484 320 K N 4.683 124.721 120.400 -0.604 0.000 2.400 320 K HA 0.472 4.792 4.320 -0.001 0.000 0.246 320 K C -0.880 175.473 176.600 -0.411 0.000 0.995 320 K CA -1.111 54.949 56.287 -0.377 0.000 0.840 320 K CB 2.517 34.910 32.500 -0.178 0.000 1.293 320 K HN 0.651 nan 8.250 nan 0.000 0.445 321 I N -1.778 118.680 120.570 -0.185 0.000 2.689 321 I HA 0.528 4.698 4.170 -0.001 0.000 0.299 321 I C -2.612 173.482 176.117 -0.038 0.000 1.059 321 I CA -2.690 58.554 61.300 -0.095 0.000 1.055 321 I CB 1.599 39.578 38.000 -0.034 0.000 1.243 321 I HN 0.295 nan 8.210 nan 0.000 0.425 322 P HA 0.035 nan 4.420 nan 0.000 0.265 322 P C 1.028 178.359 177.300 0.053 0.000 1.193 322 P CA -0.451 62.662 63.100 0.021 0.000 0.765 322 P CB 0.940 32.661 31.700 0.036 0.000 0.823 323 V N 0.244 120.191 119.914 0.054 0.000 2.913 323 V HA -0.112 4.007 4.120 -0.001 0.000 0.260 323 V C 1.466 177.657 176.094 0.162 0.000 1.098 323 V CA 1.564 63.917 62.300 0.089 0.000 1.121 323 V CB -0.881 30.978 31.823 0.061 0.000 0.714 323 V HN 0.407 nan 8.190 nan 0.000 0.487 324 E N 0.599 120.876 120.200 0.128 0.000 2.474 324 E HA 0.460 4.810 4.350 -0.001 0.000 0.195 324 E C 1.082 177.853 176.600 0.285 0.000 1.039 324 E CA 0.510 56.990 56.400 0.134 0.000 0.881 324 E CB 0.224 29.941 29.700 0.028 0.000 0.970 324 E HN 0.842 nan 8.360 nan 0.000 0.486 325 A N 0.566 123.524 122.820 0.231 0.000 2.313 325 A HA 0.273 4.593 4.320 -0.001 0.000 0.261 325 A C 0.018 177.724 177.584 0.204 0.000 1.090 325 A CA 0.258 52.410 52.037 0.192 0.000 0.807 325 A CB 0.189 19.247 19.000 0.097 0.000 1.055 325 A HN 0.312 nan 8.150 nan 0.000 0.492 326 D N -1.948 118.514 120.400 0.104 0.000 2.981 326 D HA -0.147 4.492 4.640 -0.001 0.000 0.223 326 D C -0.834 175.381 176.300 -0.141 0.000 1.151 326 D CA 1.397 55.379 54.000 -0.030 0.000 0.827 326 D CB -1.589 39.146 40.800 -0.109 0.000 1.101 326 D HN 0.368 nan 8.370 nan 0.000 0.426 327 F N -0.105 119.819 119.950 -0.043 0.000 2.492 327 F HA 0.615 5.142 4.527 -0.001 0.000 0.327 327 F C 0.258 175.955 175.800 -0.171 0.000 1.079 327 F CA -1.022 56.883 58.000 -0.158 0.000 0.967 327 F CB 1.622 40.537 39.000 -0.142 0.000 1.169 327 F HN -0.135 nan 8.300 nan 0.000 0.472 328 L N 4.181 125.321 121.223 -0.139 0.000 2.439 328 L HA 0.501 4.841 4.340 -0.001 0.000 0.270 328 L C -2.036 174.712 176.870 -0.202 0.000 0.972 328 L CA -0.708 54.106 54.840 -0.044 0.000 0.836 328 L CB 0.984 43.093 42.059 0.082 0.000 1.255 328 L HN 0.417 nan 8.230 nan 0.000 0.404 329 Y N 4.274 124.627 120.300 0.088 0.000 2.356 329 Y HA 0.706 5.255 4.550 -0.001 0.000 0.334 329 Y C 0.496 176.349 175.900 -0.079 0.000 0.958 329 Y CA -0.771 57.283 58.100 -0.077 0.000 1.196 329 Y CB 1.684 40.036 38.460 -0.181 0.000 1.137 329 Y HN 0.726 nan 8.280 nan 0.000 0.485 330 A N 4.685 127.537 122.820 0.055 0.000 2.621 330 A HA 0.475 4.794 4.320 -0.001 0.000 0.329 330 A C -1.117 176.494 177.584 0.045 0.000 1.458 330 A CA -0.467 51.657 52.037 0.145 0.000 1.052 330 A CB -0.700 18.461 19.000 0.268 0.000 1.142 330 A HN 0.729 nan 8.150 nan 0.000 0.523 331 Y N 1.221 121.514 120.300 -0.013 0.000 2.304 331 Y HA 0.196 4.745 4.550 -0.001 0.000 0.327 331 Y C 1.885 177.360 175.900 -0.708 0.000 1.209 331 Y CA 0.708 58.672 58.100 -0.226 0.000 1.299 331 Y CB 1.408 39.788 38.460 -0.134 0.000 1.249 331 Y HN 0.770 nan 8.280 nan 0.000 0.519 332 S N -0.498 114.726 115.700 -0.793 0.000 2.461 332 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 332 S C 0.659 174.972 174.600 -0.479 0.000 1.005 332 S CA 0.750 58.182 58.200 -1.281 0.000 0.942 332 S CB 0.043 62.765 63.200 -0.797 0.000 0.776 332 S HN 0.659 nan 8.310 nan 0.000 0.514 333 T N 0.459 114.867 114.554 -0.244 0.000 2.883 333 T HA 0.664 5.013 4.350 -0.001 0.000 0.301 333 T C -0.649 173.992 174.700 -0.098 0.000 1.158 333 T CA -0.262 61.765 62.100 -0.122 0.000 1.007 333 T CB 1.475 70.303 68.868 -0.067 0.000 1.186 333 T HN 0.500 nan 8.240 nan 0.000 0.499 334 A N 3.544 126.311 122.820 -0.089 0.000 2.448 334 A HA 0.567 4.886 4.320 -0.001 0.000 0.239 334 A C -2.355 175.241 177.584 0.019 0.000 1.080 334 A CA -0.792 51.203 52.037 -0.071 0.000 0.779 334 A CB -0.736 18.176 19.000 -0.147 0.000 1.026 334 A HN 0.658 nan 8.150 nan 0.000 0.499 335 P HA 0.222 nan 4.420 nan 0.000 0.266 335 P C 1.112 178.444 177.300 0.052 0.000 1.193 335 P CA 1.782 64.836 63.100 -0.076 0.000 0.770 335 P CB 0.473 32.106 31.700 -0.112 0.000 0.836 336 G N 0.166 108.943 108.800 -0.040 0.000 2.257 336 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.267 336 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.267 336 G C -0.075 174.725 174.900 -0.167 0.000 0.984 336 G CA -0.003 45.034 45.100 -0.105 0.000 0.626 336 G HN 0.452 nan 8.290 nan 0.000 0.540 337 Y N -0.858 119.412 120.300 -0.050 0.000 2.374 337 Y HA 0.644 5.194 4.550 -0.000 0.000 0.322 337 Y C 0.707 176.601 175.900 -0.009 0.000 1.275 337 Y CA -1.052 57.042 58.100 -0.010 0.000 1.307 337 Y CB 0.534 38.998 38.460 0.006 0.000 1.282 337 Y HN 0.198 nan 8.280 nan 0.000 0.509 338 Y N 0.343 120.654 120.300 0.018 0.000 2.281 338 Y HA 0.375 4.924 4.550 -0.001 0.000 0.337 338 Y C -0.002 175.796 175.900 -0.170 0.000 1.304 338 Y CA -0.338 57.666 58.100 -0.160 0.000 1.465 338 Y CB 1.011 39.284 38.460 -0.311 0.000 1.350 338 Y HN 0.447 nan 8.280 nan 0.000 0.575 339 S N 3.424 118.586 115.700 -0.896 0.000 2.647 339 S HA 0.397 4.867 4.470 -0.001 0.000 0.300 339 S C -1.671 172.418 174.600 -0.851 0.000 1.129 339 S CA -0.625 57.211 58.200 -0.606 0.000 1.029 339 S CB 0.111 63.065 63.200 -0.409 0.000 1.007 339 S HN 0.591 nan 8.310 nan 0.000 0.484 340 W N 3.663 124.576 121.300 -0.646 0.000 2.251 340 W HA 0.585 5.245 4.660 -0.000 0.000 0.329 340 W C 0.928 177.076 176.519 -0.619 0.000 1.234 340 W CA -0.584 56.306 57.345 -0.758 0.000 1.228 340 W CB 0.619 29.186 29.460 -1.489 0.000 1.135 340 W HN 0.398 nan 8.180 nan 0.000 0.576 341 R N 1.968 122.409 120.500 -0.098 0.000 2.744 341 R HA 0.307 4.646 4.340 -0.001 0.000 0.279 341 R C -0.545 175.861 176.300 0.176 0.000 0.977 341 R CA -1.196 54.916 56.100 0.021 0.000 0.906 341 R CB 1.518 31.824 30.300 0.010 0.000 1.197 341 R HN 0.406 nan 8.270 nan 0.000 0.463 342 N N 0.646 119.500 118.700 0.257 0.000 2.514 342 N HA -0.036 4.704 4.740 -0.001 0.000 0.277 342 N C 0.999 176.633 175.510 0.207 0.000 1.126 342 N CA 0.177 53.410 53.050 0.305 0.000 0.978 342 N CB 1.789 40.471 38.487 0.326 0.000 1.106 342 N HN 0.587 nan 8.380 nan 0.000 0.461 343 S N 2.359 118.177 115.700 0.198 0.000 2.457 343 S HA -0.269 4.201 4.470 -0.001 0.000 0.269 343 S C 1.149 175.819 174.600 0.117 0.000 1.139 343 S CA 2.102 60.390 58.200 0.147 0.000 1.176 343 S CB 0.084 63.364 63.200 0.133 0.000 1.088 343 S HN 0.765 nan 8.310 nan 0.000 0.443 344 K N -1.057 119.414 120.400 0.117 0.000 2.618 344 K HA 0.138 4.457 4.320 -0.001 0.000 0.205 344 K C -0.510 176.149 176.600 0.098 0.000 1.445 344 K CA 0.354 56.698 56.287 0.094 0.000 1.034 344 K CB 0.486 33.031 32.500 0.075 0.000 1.209 344 K HN 0.191 nan 8.250 nan 0.000 0.627 345 D N 1.032 121.507 120.400 0.125 0.000 2.722 345 D HA 0.220 4.860 4.640 -0.001 0.000 0.239 345 D C 0.408 176.797 176.300 0.148 0.000 1.249 345 D CA 0.894 54.970 54.000 0.126 0.000 0.830 345 D CB 0.303 41.184 40.800 0.134 0.000 1.025 345 D HN 0.481 nan 8.370 nan 0.000 0.486 346 G N 0.083 108.962 108.800 0.132 0.000 2.632 346 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.224 346 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.224 346 G C -0.203 174.802 174.900 0.175 0.000 1.341 346 G CA -0.215 44.964 45.100 0.132 0.000 0.880 346 G HN 0.811 nan 8.290 nan 0.000 0.566 347 S N -1.098 114.703 115.700 0.169 0.000 2.578 347 S HA 0.605 5.074 4.470 -0.001 0.000 0.301 347 S C 0.846 175.611 174.600 0.275 0.000 1.091 347 S CA 0.240 58.556 58.200 0.193 0.000 1.032 347 S CB 1.708 64.982 63.200 0.123 0.000 1.064 347 S HN 0.906 nan 8.310 nan 0.000 0.508 348 W N 1.103 122.376 121.300 -0.045 0.000 2.302 348 W HA -0.115 4.545 4.660 -0.000 0.000 0.320 348 W C 1.980 178.297 176.519 -0.337 0.000 1.241 348 W CA 0.588 57.659 57.345 -0.456 0.000 1.264 348 W CB -1.430 27.638 29.460 -0.653 0.000 1.154 348 W HN 0.863 nan 8.180 nan 0.000 0.483 349 F N 0.772 120.721 119.950 -0.000 0.000 2.031 349 F HA -0.229 4.298 4.527 -0.001 0.000 0.295 349 F C 2.235 178.047 175.800 0.019 0.000 1.133 349 F CA 1.695 59.690 58.000 -0.008 0.000 1.188 349 F CB -0.977 38.033 39.000 0.017 0.000 0.974 349 F HN -0.321 nan 8.300 nan 0.000 0.473 350 I N 0.728 121.302 120.570 0.006 0.000 2.194 350 I HA -0.352 3.818 4.170 -0.001 0.000 0.246 350 I C 2.463 178.528 176.117 -0.087 0.000 1.093 350 I CA 1.772 63.003 61.300 -0.114 0.000 1.355 350 I CB -1.688 36.333 38.000 0.036 0.000 1.046 350 I HN 0.418 nan 8.210 nan 0.000 0.413 351 Q N 0.727 120.536 119.800 0.016 0.000 2.077 351 Q HA -0.210 4.130 4.340 -0.001 0.000 0.206 351 Q C 2.337 178.360 176.000 0.038 0.000 0.989 351 Q CA 2.743 58.586 55.803 0.067 0.000 0.853 351 Q CB 0.085 28.931 28.738 0.179 0.000 0.907 351 Q HN 0.435 nan 8.270 nan 0.000 0.418 352 S N 0.537 116.238 115.700 0.002 0.000 2.387 352 S HA -0.113 4.356 4.470 -0.001 0.000 0.226 352 S C 1.722 176.279 174.600 -0.073 0.000 1.026 352 S CA 0.857 59.064 58.200 0.011 0.000 0.972 352 S CB -0.328 62.883 63.200 0.019 0.000 0.814 352 S HN 0.372 nan 8.310 nan 0.000 0.477 353 L N 1.970 123.049 121.223 -0.240 0.000 1.971 353 L HA -0.152 4.188 4.340 -0.001 0.000 0.215 353 L C 2.334 179.145 176.870 -0.099 0.000 1.072 353 L CA 1.798 56.478 54.840 -0.267 0.000 0.758 353 L CB -1.222 40.541 42.059 -0.493 0.000 0.889 353 L HN 0.332 nan 8.230 nan 0.000 0.433 354 C N -0.339 118.910 119.300 -0.085 0.000 2.393 354 C HA -0.191 4.269 4.460 -0.001 0.000 0.276 354 C C 2.974 177.960 174.990 -0.007 0.000 1.215 354 C CA 0.756 59.749 59.018 -0.040 0.000 1.743 354 C CB -1.798 25.924 27.740 -0.031 0.000 2.044 354 C HN 0.768 nan 8.230 nan 0.000 0.464 355 A N 0.553 123.379 122.820 0.010 0.000 1.869 355 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 355 A C 2.126 179.748 177.584 0.063 0.000 1.203 355 A CA 2.441 54.498 52.037 0.032 0.000 0.638 355 A CB -0.596 18.437 19.000 0.055 0.000 0.831 355 A HN 0.504 nan 8.150 nan 0.000 0.450 356 M N -0.612 119.052 119.600 0.107 0.000 2.159 356 M HA -0.008 4.471 4.480 -0.001 0.000 0.263 356 M C 2.159 178.603 176.300 0.240 0.000 1.063 356 M CA 1.045 56.488 55.300 0.239 0.000 1.110 356 M CB -1.537 31.181 32.600 0.198 0.000 1.374 356 M HN 0.393 nan 8.290 nan 0.000 0.411 357 L N -0.335 120.962 121.223 0.123 0.000 2.046 357 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 357 L C 2.713 179.614 176.870 0.052 0.000 1.077 357 L CA 1.178 56.074 54.840 0.094 0.000 0.747 357 L CB -0.604 41.452 42.059 -0.006 0.000 0.896 357 L HN 0.337 nan 8.230 nan 0.000 0.432 358 K N 0.133 120.542 120.400 0.014 0.000 2.026 358 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 358 K C 2.023 178.593 176.600 -0.050 0.000 1.048 358 K CA 1.658 57.933 56.287 -0.021 0.000 0.929 358 K CB -0.002 32.481 32.500 -0.029 0.000 0.713 358 K HN 0.434 nan 8.250 nan 0.000 0.439 359 Q N -1.211 118.525 119.800 -0.106 0.000 2.083 359 Q HA -0.134 4.206 4.340 -0.001 0.000 0.198 359 Q C 1.440 177.215 176.000 -0.376 0.000 0.969 359 Q CA 1.516 57.114 55.803 -0.342 0.000 0.838 359 Q CB 0.058 28.388 28.738 -0.680 0.000 0.900 359 Q HN 0.450 nan 8.270 nan 0.000 0.436 360 Y N -1.089 119.263 120.300 0.086 0.000 2.444 360 Y HA 0.352 4.901 4.550 -0.001 0.000 0.249 360 Y C 2.036 178.059 175.900 0.206 0.000 1.134 360 Y CA 0.019 58.200 58.100 0.134 0.000 1.261 360 Y CB 0.002 38.549 38.460 0.145 0.000 1.143 360 Y HN 0.052 nan 8.280 nan 0.000 0.523 361 A N 1.227 124.233 122.820 0.309 0.000 1.971 361 A HA -0.325 3.995 4.320 -0.001 0.000 0.222 361 A C 1.481 179.337 177.584 0.453 0.000 1.182 361 A CA 2.530 54.770 52.037 0.338 0.000 0.649 361 A CB -0.893 18.183 19.000 0.127 0.000 0.818 361 A HN 0.608 nan 8.150 nan 0.000 0.458 362 D N -1.691 118.903 120.400 0.324 0.000 2.325 362 D HA 0.082 4.721 4.640 -0.001 0.000 0.225 362 D C 0.782 177.119 176.300 0.062 0.000 1.096 362 D CA 0.676 54.842 54.000 0.276 0.000 0.844 362 D CB -0.064 40.782 40.800 0.076 0.000 0.925 362 D HN 0.699 nan 8.370 nan 0.000 0.513 363 K N -0.382 120.204 120.400 0.309 0.000 2.614 363 K HA 0.271 4.590 4.320 -0.001 0.000 0.190 363 K C -0.566 176.312 176.600 0.463 0.000 1.255 363 K CA -0.450 55.968 56.287 0.219 0.000 1.099 363 K CB 0.310 32.872 32.500 0.105 0.000 1.023 363 K HN 0.058 nan 8.250 nan 0.000 0.576 364 L N 1.010 122.585 121.223 0.585 0.000 2.465 364 L HA 0.399 4.739 4.340 -0.001 0.000 0.257 364 L C -0.694 176.361 176.870 0.309 0.000 0.988 364 L CA -1.010 54.094 54.840 0.441 0.000 0.827 364 L CB 2.408 44.643 42.059 0.294 0.000 1.397 364 L HN 0.098 nan 8.230 nan 0.000 0.410 365 E N 0.585 120.806 120.200 0.036 0.000 2.390 365 E HA 0.004 4.354 4.350 -0.001 0.000 0.261 365 E C 0.346 176.848 176.600 -0.163 0.000 1.076 365 E CA -0.032 56.072 56.400 -0.494 0.000 0.905 365 E CB 0.917 30.188 29.700 -0.715 0.000 0.984 365 E HN 0.434 nan 8.360 nan 0.000 0.427 366 F N 3.839 123.573 119.950 -0.360 0.000 2.091 366 F HA -0.283 4.243 4.527 -0.001 0.000 0.299 366 F C 2.009 177.763 175.800 -0.078 0.000 1.103 366 F CA 1.523 59.440 58.000 -0.139 0.000 1.228 366 F CB -0.154 38.733 39.000 -0.190 0.000 0.984 366 F HN 0.479 nan 8.300 nan 0.000 0.477 367 M N -0.471 119.017 119.600 -0.187 0.000 2.082 367 M HA -0.269 4.211 4.480 -0.001 0.000 0.258 367 M C 2.321 178.591 176.300 -0.050 0.000 1.069 367 M CA 1.911 57.102 55.300 -0.181 0.000 1.102 367 M CB -1.896 30.621 32.600 -0.139 0.000 1.336 367 M HN 0.362 nan 8.290 nan 0.000 0.404 368 H N -0.696 118.311 119.070 -0.105 0.000 2.389 368 H HA -0.015 4.541 4.556 -0.001 0.000 0.299 368 H C 2.224 177.473 175.328 -0.131 0.000 1.081 368 H CA 0.893 56.883 56.048 -0.098 0.000 1.345 368 H CB 0.106 29.830 29.762 -0.064 0.000 1.393 368 H HN 0.315 nan 8.280 nan 0.000 0.520 369 I N 0.806 121.389 120.570 0.022 0.000 2.142 369 I HA -0.268 3.901 4.170 -0.001 0.000 0.240 369 I C 2.042 178.112 176.117 -0.077 0.000 1.078 369 I CA 1.149 62.445 61.300 -0.007 0.000 1.343 369 I CB -0.215 37.883 38.000 0.164 0.000 1.046 369 I HN 0.228 nan 8.210 nan 0.000 0.405 370 L N 0.141 121.243 121.223 -0.202 0.000 2.362 370 L HA -0.148 4.192 4.340 -0.001 0.000 0.219 370 L C 2.338 179.167 176.870 -0.069 0.000 1.134 370 L CA 1.083 55.807 54.840 -0.192 0.000 0.807 370 L CB -0.752 41.087 42.059 -0.366 0.000 0.927 370 L HN 0.285 nan 8.230 nan 0.000 0.447 371 T N -1.462 113.060 114.554 -0.055 0.000 3.043 371 T HA -0.019 4.331 4.350 -0.001 0.000 0.263 371 T C 2.031 176.711 174.700 -0.033 0.000 1.094 371 T CA 0.411 62.497 62.100 -0.024 0.000 1.127 371 T CB 0.016 68.876 68.868 -0.013 0.000 0.905 371 T HN 0.178 nan 8.240 nan 0.000 0.490 372 R N 0.910 121.375 120.500 -0.059 0.000 2.073 372 R HA 0.049 4.389 4.340 -0.001 0.000 0.229 372 R C 2.459 178.762 176.300 0.005 0.000 1.120 372 R CA 0.757 56.819 56.100 -0.063 0.000 0.967 372 R CB -1.062 29.154 30.300 -0.141 0.000 0.862 372 R HN 0.317 nan 8.270 nan 0.000 0.436 373 V N 2.154 122.076 119.914 0.013 0.000 2.343 373 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 373 V C 1.896 178.044 176.094 0.089 0.000 1.051 373 V CA 1.746 64.071 62.300 0.043 0.000 1.036 373 V CB -0.627 31.198 31.823 0.005 0.000 0.654 373 V HN 0.240 nan 8.190 nan 0.000 0.451 374 N N 0.375 119.124 118.700 0.080 0.000 2.069 374 N HA -0.194 4.546 4.740 -0.001 0.000 0.191 374 N C 1.979 177.530 175.510 0.069 0.000 1.031 374 N CA 1.789 54.890 53.050 0.085 0.000 0.852 374 N CB -0.450 38.068 38.487 0.053 0.000 1.018 374 N HN 0.459 nan 8.380 nan 0.000 0.423 375 R N 1.145 121.672 120.500 0.045 0.000 2.081 375 R HA -0.026 4.313 4.340 -0.001 0.000 0.235 375 R C 2.073 178.413 176.300 0.066 0.000 1.131 375 R CA 1.317 57.440 56.100 0.039 0.000 0.960 375 R CB -0.032 30.276 30.300 0.015 0.000 0.856 375 R HN 0.133 nan 8.270 nan 0.000 0.436 376 K N -0.137 120.315 120.400 0.087 0.000 2.009 376 K HA -0.126 4.194 4.320 -0.001 0.000 0.210 376 K C 1.856 178.590 176.600 0.222 0.000 1.049 376 K CA 1.834 58.203 56.287 0.136 0.000 0.929 376 K CB -0.034 32.556 32.500 0.151 0.000 0.714 376 K HN 0.086 nan 8.250 nan 0.000 0.440 377 V N 1.189 121.205 119.914 0.171 0.000 2.343 377 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 377 V C 2.141 178.332 176.094 0.162 0.000 1.051 377 V CA 1.900 64.274 62.300 0.123 0.000 1.036 377 V CB -0.638 31.239 31.823 0.091 0.000 0.654 377 V HN 0.448 nan 8.190 nan 0.000 0.451 378 A N -0.602 122.289 122.820 0.118 0.000 2.264 378 A HA -0.128 4.192 4.320 -0.001 0.000 0.207 378 A C 1.579 179.196 177.584 0.054 0.000 1.196 378 A CA 0.752 52.838 52.037 0.082 0.000 0.778 378 A CB -0.833 18.198 19.000 0.052 0.000 0.779 378 A HN 0.678 nan 8.150 nan 0.000 0.483 379 E N -1.519 118.653 120.200 -0.047 0.000 2.614 379 E HA -0.260 4.090 4.350 -0.001 0.000 0.253 379 E C -0.393 175.864 176.600 -0.571 0.000 1.236 379 E CA 1.068 57.306 56.400 -0.270 0.000 0.930 379 E CB -0.612 28.895 29.700 -0.322 0.000 0.794 379 E HN 0.772 nan 8.360 nan 0.000 0.492 380 F N -1.654 118.028 119.950 -0.447 0.000 2.613 380 F HA 0.323 4.850 4.527 -0.001 0.000 0.342 380 F C 0.616 175.986 175.800 -0.717 0.000 1.066 380 F CA -1.351 56.129 58.000 -0.867 0.000 1.002 380 F CB 0.613 38.641 39.000 -1.620 0.000 1.319 380 F HN -0.180 nan 8.300 nan 0.000 0.495 381 H N 0.895 120.057 119.070 0.152 0.000 2.972 381 H HA 0.354 4.910 4.556 -0.001 0.000 0.343 381 H C 0.512 175.875 175.328 0.059 0.000 1.054 381 H CA 0.466 56.568 56.048 0.088 0.000 1.412 381 H CB 0.442 30.244 29.762 0.066 0.000 1.385 381 H HN 0.819 nan 8.280 nan 0.000 0.600 382 A N 2.701 125.058 122.820 -0.772 0.000 2.872 382 A HA -0.200 4.119 4.320 -0.001 0.000 0.273 382 A C 0.115 177.593 177.584 -0.177 0.000 1.442 382 A CA 0.956 52.689 52.037 -0.506 0.000 0.801 382 A CB -1.917 16.846 19.000 -0.395 0.000 1.031 382 A HN 0.551 nan 8.150 nan 0.000 0.582 383 K N 0.322 120.635 120.400 -0.145 0.000 2.118 383 K HA 0.614 4.934 4.320 -0.001 0.000 0.264 383 K C 0.518 177.141 176.600 0.038 0.000 1.000 383 K CA -0.251 56.050 56.287 0.024 0.000 0.929 383 K CB 0.828 33.485 32.500 0.262 0.000 1.021 383 K HN 0.422 nan 8.250 nan 0.000 0.463 384 K N 1.099 121.595 120.400 0.159 0.000 2.354 384 K HA 0.412 4.732 4.320 -0.001 0.000 0.238 384 K C -0.534 176.257 176.600 0.318 0.000 1.068 384 K CA -0.757 55.664 56.287 0.223 0.000 0.925 384 K CB 1.457 34.027 32.500 0.118 0.000 1.286 384 K HN 0.574 nan 8.250 nan 0.000 0.500 385 Q N 0.561 120.552 119.800 0.318 0.000 2.386 385 Q HA 0.449 4.789 4.340 -0.001 0.000 0.274 385 Q C -1.957 174.127 176.000 0.140 0.000 1.011 385 Q CA -0.650 55.305 55.803 0.254 0.000 0.867 385 Q CB 1.942 30.931 28.738 0.418 0.000 1.409 385 Q HN 0.477 nan 8.270 nan 0.000 0.395 386 I N 4.420 125.003 120.570 0.022 0.000 2.447 386 I HA 0.545 4.714 4.170 -0.001 0.000 0.287 386 I C -2.698 173.410 176.117 -0.014 0.000 1.023 386 I CA -2.210 59.093 61.300 0.005 0.000 1.083 386 I CB 2.011 39.980 38.000 -0.051 0.000 1.245 386 I HN 0.515 nan 8.210 nan 0.000 0.434 387 P HA 0.204 nan 4.420 nan 0.000 0.274 387 P C -1.385 175.906 177.300 -0.016 0.000 1.260 387 P CA -0.446 62.637 63.100 -0.028 0.000 0.793 387 P CB 0.506 32.285 31.700 0.131 0.000 1.048 388 C N 1.959 121.251 119.300 -0.013 0.000 2.442 388 C HA 0.531 4.990 4.460 -0.001 0.000 0.335 388 C C -0.542 174.532 174.990 0.141 0.000 1.134 388 C CA -0.582 58.463 59.018 0.045 0.000 1.344 388 C CB -1.386 26.352 27.740 -0.004 0.000 1.956 388 C HN 0.378 nan 8.230 nan 0.000 0.438 389 I N 6.938 127.575 120.570 0.111 0.000 2.325 389 I HA 0.461 4.630 4.170 -0.001 0.000 0.291 389 I C 0.183 176.391 176.117 0.151 0.000 1.019 389 I CA 0.052 61.425 61.300 0.122 0.000 1.302 389 I CB 0.965 38.996 38.000 0.052 0.000 1.401 389 I HN 0.347 nan 8.210 nan 0.000 0.485 393 M N 4.433 124.134 119.600 0.169 0.000 2.747 393 M HA 0.314 4.793 4.480 -0.001 0.000 0.402 393 M C -0.646 175.723 176.300 0.115 0.000 1.238 393 M CA -0.110 55.284 55.300 0.157 0.000 0.877 393 M CB 0.425 33.163 32.600 0.230 0.000 1.424 393 M HN 0.402 nan 8.290 nan 0.000 0.511 394 L N 0.510 121.778 121.223 0.076 0.000 2.452 394 L HA 0.238 4.577 4.340 -0.001 0.000 0.267 394 L C 1.444 178.327 176.870 0.022 0.000 1.188 394 L CA 0.137 54.995 54.840 0.030 0.000 0.821 394 L CB 0.809 42.873 42.059 0.007 0.000 1.102 394 L HN 0.359 nan 8.230 nan 0.000 0.470 395 T N -2.467 112.090 114.554 0.004 0.000 2.990 395 T HA 0.236 4.585 4.350 -0.001 0.000 0.250 395 T C 0.511 175.207 174.700 -0.007 0.000 1.041 395 T CA -0.087 62.018 62.100 0.007 0.000 1.010 395 T CB 0.374 69.251 68.868 0.014 0.000 1.003 395 T HN 0.457 nan 8.240 nan 0.000 0.499 396 K N 0.656 121.039 120.400 -0.027 0.000 2.409 396 K HA 0.549 4.868 4.320 -0.001 0.000 0.252 396 K C -1.026 175.530 176.600 -0.073 0.000 1.036 396 K CA -0.889 55.376 56.287 -0.037 0.000 0.871 396 K CB 2.075 34.553 32.500 -0.037 0.000 1.374 396 K HN 0.108 nan 8.250 nan 0.000 0.459 397 E N 0.959 121.111 120.200 -0.079 0.000 2.343 397 E HA 0.211 4.560 4.350 -0.001 0.000 0.269 397 E C -1.074 175.358 176.600 -0.280 0.000 1.047 397 E CA -0.665 55.619 56.400 -0.193 0.000 0.874 397 E CB 0.848 30.452 29.700 -0.160 0.000 1.033 397 E HN 0.106 nan 8.360 nan 0.000 0.409 398 L N 3.670 124.616 121.223 -0.462 0.000 2.316 398 L HA 0.344 4.683 4.340 -0.001 0.000 0.280 398 L C -1.909 174.493 176.870 -0.780 0.000 1.006 398 L CA -0.602 53.922 54.840 -0.526 0.000 0.836 398 L CB 0.130 41.896 42.059 -0.489 0.000 1.221 398 L HN 0.397 nan 8.230 nan 0.000 0.418 399 Y N 4.797 124.799 120.300 -0.497 0.000 2.352 399 Y HA 0.362 4.912 4.550 -0.001 0.000 0.339 399 Y C 0.540 176.098 175.900 -0.571 0.000 0.992 399 Y CA -0.295 57.462 58.100 -0.571 0.000 1.100 399 Y CB 1.408 39.364 38.460 -0.841 0.000 1.192 399 Y HN 0.554 nan 8.280 nan 0.000 0.458 400 F N 0.587 120.484 119.950 -0.089 0.000 2.615 400 F HA -0.036 4.490 4.527 -0.001 0.000 0.297 400 F C 0.666 176.493 175.800 0.046 0.000 1.124 400 F CA -0.111 57.866 58.000 -0.039 0.000 1.451 400 F CB -0.055 38.942 39.000 -0.006 0.000 1.103 400 F HN 0.514 nan 8.300 nan 0.000 0.569 401 Y N 0.000 120.442 120.300 0.237 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.187 58.100 0.144 0.000 1.940 401 Y CB 0.000 38.538 38.460 0.130 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758