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 1ztx_1_E DATA FIRST_RESID 300 DATA SEQUENCE TTYGVcSKAF KFLGTPADTG HGTVVLELQY TGTDGPcKVP ISSVASLNDL DATA SEQUENCE TPVGRLVTVN PFVSVATANA KVLIELEPPF GDSYIVVGRG EQQINHHWHK DATA SEQUENCE S 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 300 T HA 0.000 nan 4.350 nan 0.000 0.228 300 T C 0.000 174.570 174.700 -0.217 0.000 1.109 300 T CA 0.000 61.999 62.100 -0.168 0.000 1.349 300 T CB 0.000 68.763 68.868 -0.175 0.000 0.612 301 T N 0.982 115.302 114.554 -0.390 0.000 3.087 301 T HA 0.680 5.030 4.350 -0.000 0.000 0.351 301 T C -1.992 172.434 174.700 -0.456 0.000 1.520 301 T CA -0.673 61.260 62.100 -0.279 0.000 1.111 301 T CB 1.826 70.650 68.868 -0.073 0.000 1.353 301 T HN 0.429 nan 8.240 nan 0.000 0.481 302 Y N 0.351 120.729 120.300 0.129 0.000 3.012 302 Y HA 0.771 5.321 4.550 0.000 0.000 0.324 302 Y C 1.432 177.376 175.900 0.073 0.000 1.342 302 Y CA -0.361 57.788 58.100 0.081 0.000 1.076 302 Y CB 0.068 38.560 38.460 0.053 0.000 1.372 302 Y HN 0.810 nan 8.280 nan 0.000 0.688 303 G N 0.028 108.973 108.800 0.240 0.000 2.679 303 G HA2 0.338 4.298 3.960 -0.000 0.000 0.202 303 G HA3 0.338 4.298 3.960 -0.000 0.000 0.202 303 G C -0.849 174.061 174.900 0.017 0.000 1.566 303 G CA -0.375 44.789 45.100 0.107 0.000 1.074 303 G HN 0.293 nan 8.290 nan 0.000 0.564 304 V N 0.078 119.981 119.914 -0.018 0.000 2.546 304 V HA 0.191 4.310 4.120 -0.000 0.000 0.284 304 V C 0.426 176.484 176.094 -0.059 0.000 1.050 304 V CA -0.944 61.307 62.300 -0.082 0.000 0.981 304 V CB 0.824 32.615 31.823 -0.053 0.000 0.990 304 V HN 0.691 nan 8.190 nan 0.000 0.474 305 c N 4.182 122.711 118.600 -0.117 0.000 2.523 305 c HA 0.065 4.635 4.570 -0.000 0.000 0.406 305 c C 1.976 176.108 174.090 0.070 0.000 1.449 305 c CA 0.441 56.718 56.329 -0.087 0.000 1.588 305 c CB -0.733 41.561 42.510 -0.359 0.000 2.514 305 c HN 1.108 nan 8.230 nan 0.000 0.606 306 S N 1.452 117.223 115.700 0.118 0.000 2.503 306 S HA 0.072 4.542 4.470 -0.000 0.000 0.215 306 S C 0.487 175.161 174.600 0.124 0.000 1.003 306 S CA 0.197 58.458 58.200 0.101 0.000 0.910 306 S CB 0.156 63.385 63.200 0.049 0.000 0.790 306 S HN 0.727 nan 8.310 nan 0.000 0.514 307 K N 1.890 122.410 120.400 0.201 0.000 2.090 307 K HA 0.728 5.047 4.320 -0.000 0.000 0.249 307 K C 0.119 176.798 176.600 0.133 0.000 0.995 307 K CA -0.394 55.923 56.287 0.050 0.000 0.914 307 K CB 1.017 33.355 32.500 -0.270 0.000 1.057 307 K HN 0.259 nan 8.250 nan 0.000 0.462 308 A N 1.272 124.105 122.820 0.021 0.000 2.366 308 A HA 0.516 4.836 4.320 -0.000 0.000 0.249 308 A C -0.554 177.052 177.584 0.037 0.000 1.084 308 A CA -0.031 52.077 52.037 0.118 0.000 0.794 308 A CB -0.028 19.014 19.000 0.070 0.000 1.034 308 A HN 0.456 nan 8.150 nan 0.000 0.491 309 F N -0.130 119.861 119.950 0.069 0.000 2.525 309 F HA 0.684 5.210 4.527 -0.000 0.000 0.346 309 F C 0.560 176.338 175.800 -0.038 0.000 1.072 309 F CA -0.426 57.596 58.000 0.036 0.000 1.033 309 F CB 1.705 40.670 39.000 -0.058 0.000 1.324 309 F HN 0.515 nan 8.300 nan 0.000 0.491 310 K N 0.533 121.015 120.400 0.136 0.000 2.501 310 K HA 0.445 4.764 4.320 -0.000 0.000 0.252 310 K C -1.807 174.817 176.600 0.039 0.000 0.934 310 K CA -0.567 55.776 56.287 0.094 0.000 0.797 310 K CB 1.260 33.812 32.500 0.087 0.000 1.270 310 K HN 0.362 nan 8.250 nan 0.000 0.431 311 F N 3.945 123.979 119.950 0.140 0.000 2.456 311 F HA 0.252 4.778 4.527 -0.000 0.000 0.358 311 F C 0.212 176.071 175.800 0.099 0.000 1.095 311 F CA -0.263 57.808 58.000 0.118 0.000 1.216 311 F CB 0.622 39.711 39.000 0.148 0.000 1.125 311 F HN 0.186 nan 8.300 nan 0.000 0.549 312 L N 4.407 125.775 121.223 0.242 0.000 2.264 312 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 312 L C 0.711 177.676 176.870 0.158 0.000 1.039 312 L CA -0.235 54.703 54.840 0.162 0.000 0.829 312 L CB 0.444 42.567 42.059 0.107 0.000 1.211 312 L HN 0.945 nan 8.230 nan 0.000 0.427 313 G N 3.310 112.198 108.800 0.147 0.000 2.554 313 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 313 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 313 G C -0.159 174.826 174.900 0.142 0.000 1.172 313 G CA -0.120 45.053 45.100 0.122 0.000 0.950 313 G HN 0.551 nan 8.290 nan 0.000 0.557 314 T N 2.281 116.905 114.554 0.116 0.000 3.193 314 T HA 0.573 4.922 4.350 -0.000 0.000 0.332 314 T C -2.916 171.803 174.700 0.033 0.000 1.208 314 T CA -0.188 61.972 62.100 0.100 0.000 1.080 314 T CB 2.215 71.178 68.868 0.158 0.000 1.180 314 T HN 0.586 nan 8.240 nan 0.000 0.469 315 P HA 0.277 nan 4.420 nan 0.000 0.261 315 P C -1.146 176.146 177.300 -0.014 0.000 1.165 315 P CA 0.065 63.042 63.100 -0.205 0.000 0.759 315 P CB 0.269 31.623 31.700 -0.578 0.000 0.772 316 A N 2.474 125.261 122.820 -0.055 0.000 2.324 316 A HA 0.356 4.675 4.320 -0.000 0.000 0.330 316 A C -0.202 177.403 177.584 0.034 0.000 1.165 316 A CA -0.558 51.509 52.037 0.050 0.000 0.813 316 A CB 0.650 19.666 19.000 0.026 0.000 1.197 316 A HN 0.482 nan 8.150 nan 0.000 0.484 317 D N 1.611 122.101 120.400 0.150 0.000 2.308 317 D HA 0.195 4.834 4.640 -0.000 0.000 0.251 317 D C 1.204 177.508 176.300 0.007 0.000 1.127 317 D CA 0.648 54.727 54.000 0.131 0.000 0.876 317 D CB 1.235 42.143 40.800 0.179 0.000 1.176 317 D HN 0.565 nan 8.370 nan 0.000 0.446 318 T N 0.285 114.814 114.554 -0.041 0.000 3.107 318 T HA 0.233 4.582 4.350 -0.000 0.000 0.249 318 T C 1.464 175.921 174.700 -0.405 0.000 1.096 318 T CA 0.362 62.389 62.100 -0.121 0.000 1.012 318 T CB 0.070 68.952 68.868 0.023 0.000 0.977 318 T HN 0.582 nan 8.240 nan 0.000 0.527 319 G N 1.792 110.448 108.800 -0.241 0.000 2.186 319 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.266 319 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.266 319 G C 0.553 175.270 174.900 -0.305 0.000 0.982 319 G CA 0.693 45.631 45.100 -0.270 0.000 0.670 319 G HN 0.681 nan 8.290 nan 0.000 0.533 320 H N -0.828 118.252 119.070 0.016 0.000 2.784 320 H HA 0.384 4.940 4.556 -0.001 0.000 0.273 320 H C 2.014 177.341 175.328 -0.001 0.000 1.112 320 H CA 0.438 56.491 56.048 0.009 0.000 1.162 320 H CB 0.548 30.308 29.762 -0.003 0.000 1.586 320 H HN 1.243 nan 8.280 nan 0.000 0.548 321 G N 1.612 110.450 108.800 0.064 0.000 2.176 321 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.232 321 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.232 321 G C 0.639 175.506 174.900 -0.055 0.000 0.986 321 G CA 0.482 45.582 45.100 -0.000 0.000 0.643 321 G HN 0.615 nan 8.290 nan 0.000 0.522 322 T N -2.211 112.329 114.554 -0.023 0.000 2.930 322 T HA 0.842 5.192 4.350 -0.000 0.000 0.290 322 T C -0.081 174.547 174.700 -0.121 0.000 1.052 322 T CA -0.178 61.872 62.100 -0.083 0.000 1.017 322 T CB 2.576 71.417 68.868 -0.046 0.000 1.137 322 T HN 1.715 nan 8.240 nan 0.000 0.511 323 V N -0.570 119.198 119.914 -0.243 0.000 2.628 323 V HA 0.885 5.005 4.120 -0.000 0.000 0.306 323 V C -0.862 175.082 176.094 -0.251 0.000 1.045 323 V CA -0.904 61.191 62.300 -0.342 0.000 0.905 323 V CB 1.569 32.896 31.823 -0.827 0.000 0.997 323 V HN 0.868 nan 8.190 nan 0.000 0.436 324 V N 6.025 125.832 119.914 -0.179 0.000 2.417 324 V HA 0.690 4.810 4.120 -0.000 0.000 0.291 324 V C -0.351 175.682 176.094 -0.101 0.000 1.024 324 V CA -0.361 61.873 62.300 -0.110 0.000 0.861 324 V CB 1.162 32.956 31.823 -0.048 0.000 0.985 324 V HN 1.047 nan 8.190 nan 0.000 0.436 325 L N 2.282 123.460 121.223 -0.075 0.000 2.388 325 L HA 0.794 5.134 4.340 -0.000 0.000 0.264 325 L C -0.596 176.284 176.870 0.016 0.000 0.998 325 L CA -0.804 54.029 54.840 -0.010 0.000 0.817 325 L CB 1.825 43.904 42.059 0.032 0.000 1.338 325 L HN 0.529 nan 8.230 nan 0.000 0.414 326 E N 1.761 121.995 120.200 0.057 0.000 2.171 326 E HA 0.727 5.077 4.350 -0.000 0.000 0.271 326 E C -1.499 175.126 176.600 0.042 0.000 0.916 326 E CA -0.654 55.772 56.400 0.044 0.000 0.774 326 E CB 1.759 31.492 29.700 0.054 0.000 1.128 326 E HN 0.665 nan 8.360 nan 0.000 0.403 327 L N 2.745 123.974 121.223 0.011 0.000 2.342 327 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 327 L C -0.351 176.581 176.870 0.105 0.000 1.008 327 L CA -0.781 54.061 54.840 0.003 0.000 0.818 327 L CB 2.031 44.061 42.059 -0.049 0.000 1.296 327 L HN 0.468 nan 8.230 nan 0.000 0.427 328 Q N 1.758 121.628 119.800 0.117 0.000 2.333 328 Q HA 0.297 4.637 4.340 -0.000 0.000 0.265 328 Q C -1.803 174.252 176.000 0.092 0.000 0.989 328 Q CA -0.646 55.214 55.803 0.096 0.000 0.842 328 Q CB 1.724 30.490 28.738 0.046 0.000 1.262 328 Q HN 0.507 nan 8.270 nan 0.000 0.451 329 Y N 2.741 122.959 120.300 -0.137 0.000 2.323 329 Y HA 0.220 4.770 4.550 -0.001 0.000 0.331 329 Y C 0.748 176.457 175.900 -0.320 0.000 1.092 329 Y CA -0.089 57.727 58.100 -0.474 0.000 1.150 329 Y CB 1.690 39.820 38.460 -0.550 0.000 1.200 329 Y HN 0.753 nan 8.280 nan 0.000 0.472 330 T N 0.835 114.784 114.554 -1.009 0.000 3.086 330 T HA 0.369 4.719 4.350 -0.000 0.000 0.250 330 T C 0.710 174.899 174.700 -0.852 0.000 1.074 330 T CA 0.223 61.892 62.100 -0.717 0.000 0.988 330 T CB -0.393 68.212 68.868 -0.438 0.000 0.988 330 T HN 0.704 nan 8.240 nan 0.000 0.530 331 G N 0.833 108.680 108.800 -1.587 0.000 2.488 331 G HA2 0.463 4.423 3.960 -0.000 0.000 0.318 331 G HA3 0.463 4.423 3.960 -0.000 0.000 0.318 331 G C 0.544 175.247 174.900 -0.327 0.000 1.188 331 G CA -0.103 44.511 45.100 -0.810 0.000 0.944 331 G HN 0.314 nan 8.290 nan 0.000 0.495 332 T N -2.679 111.794 114.554 -0.136 0.000 3.132 332 T HA 0.127 4.477 4.350 -0.000 0.000 0.274 332 T C 0.632 175.326 174.700 -0.010 0.000 1.011 332 T CA 0.494 62.564 62.100 -0.050 0.000 0.899 332 T CB 0.359 69.186 68.868 -0.067 0.000 1.089 332 T HN 0.453 nan 8.240 nan 0.000 0.543 333 D N 1.095 121.510 120.400 0.025 0.000 2.328 333 D HA 0.195 4.835 4.640 -0.000 0.000 0.221 333 D C 1.035 177.362 176.300 0.046 0.000 1.072 333 D CA -0.349 53.629 54.000 -0.037 0.000 0.850 333 D CB -0.389 40.385 40.800 -0.043 0.000 0.922 333 D HN 0.482 nan 8.370 nan 0.000 0.516 334 G N 0.755 109.655 108.800 0.167 0.000 2.653 334 G HA2 0.358 4.318 3.960 -0.000 0.000 0.265 334 G HA3 0.358 4.318 3.960 -0.000 0.000 0.265 334 G C -2.615 172.502 174.900 0.363 0.000 1.237 334 G CA -1.164 44.075 45.100 0.233 0.000 0.946 334 G HN -0.004 nan 8.290 nan 0.000 0.522 335 P HA 0.258 nan 4.420 nan 0.000 0.267 335 P C -0.083 177.406 177.300 0.315 0.000 1.205 335 P CA -0.146 63.128 63.100 0.291 0.000 0.765 335 P CB 0.348 32.187 31.700 0.232 0.000 0.828 336 c N 1.522 120.190 118.600 0.114 0.000 3.090 336 c HA 0.629 5.198 4.570 -0.000 0.000 0.305 336 c C -0.334 173.216 174.090 -0.900 0.000 1.292 336 c CA -1.399 54.827 56.329 -0.172 0.000 1.482 336 c CB 1.293 43.734 42.510 -0.116 0.000 1.897 336 c HN 0.451 nan 8.230 nan 0.000 0.469 337 K N 1.293 121.016 120.400 -1.128 0.000 2.276 337 K HA 0.526 4.846 4.320 -0.000 0.000 0.283 337 K C -0.504 175.724 176.600 -0.621 0.000 1.044 337 K CA -0.276 55.175 56.287 -1.393 0.000 0.944 337 K CB 0.843 32.878 32.500 -0.776 0.000 1.012 337 K HN 0.658 nan 8.250 nan 0.000 0.472 338 V N 6.997 126.609 119.914 -0.504 0.000 2.470 338 V HA 0.142 4.261 4.120 -0.000 0.000 0.276 338 V C -2.108 173.780 176.094 -0.343 0.000 1.040 338 V CA -1.472 60.595 62.300 -0.389 0.000 1.008 338 V CB 0.833 32.406 31.823 -0.417 0.000 0.990 338 V HN 0.784 nan 8.190 nan 0.000 0.477 339 P HA 0.450 nan 4.420 nan 0.000 0.251 339 P C -0.555 176.594 177.300 -0.252 0.000 1.718 339 P CA 0.123 63.096 63.100 -0.212 0.000 1.119 339 P CB 0.371 31.999 31.700 -0.120 0.000 1.762 340 I N 1.595 122.032 120.570 -0.222 0.000 2.689 340 I HA 0.698 4.867 4.170 -0.000 0.000 0.299 340 I C -0.941 175.113 176.117 -0.104 0.000 1.059 340 I CA -0.559 60.627 61.300 -0.190 0.000 1.055 340 I CB 2.021 39.875 38.000 -0.243 0.000 1.243 340 I HN 0.278 nan 8.210 nan 0.000 0.425 341 S N 3.195 118.858 115.700 -0.061 0.000 2.552 341 S HA 0.364 4.833 4.470 -0.000 0.000 0.272 341 S C -1.103 173.494 174.600 -0.004 0.000 1.150 341 S CA -0.770 57.411 58.200 -0.033 0.000 0.849 341 S CB 1.468 64.657 63.200 -0.019 0.000 1.113 341 S HN 0.601 nan 8.310 nan 0.000 0.458 342 S N 1.288 116.980 115.700 -0.013 0.000 2.423 342 S HA 0.657 5.126 4.470 -0.000 0.000 0.317 342 S C -0.160 174.457 174.600 0.029 0.000 1.065 342 S CA -0.379 57.819 58.200 -0.004 0.000 1.111 342 S CB -0.587 62.580 63.200 -0.054 0.000 0.968 342 S HN 1.522 nan 8.310 nan 0.000 0.474 343 V N 2.995 122.959 119.914 0.082 0.000 2.919 343 V HA 0.897 5.017 4.120 -0.000 0.000 0.316 343 V C 1.109 177.287 176.094 0.140 0.000 1.077 343 V CA -0.322 62.041 62.300 0.105 0.000 0.977 343 V CB 0.860 32.757 31.823 0.124 0.000 1.039 343 V HN 0.770 nan 8.190 nan 0.000 0.441 344 A N 2.289 125.183 122.820 0.122 0.000 1.854 344 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 344 A C 1.393 179.107 177.584 0.218 0.000 1.192 344 A CA 1.554 53.661 52.037 0.118 0.000 0.611 344 A CB -0.566 18.488 19.000 0.091 0.000 0.832 344 A HN 1.729 nan 8.150 nan 0.000 0.442 345 S N -2.579 113.284 115.700 0.271 0.000 2.627 345 S HA 0.597 5.067 4.470 -0.000 0.000 0.283 345 S C 0.304 175.042 174.600 0.229 0.000 1.127 345 S CA -0.553 57.873 58.200 0.376 0.000 0.863 345 S CB 0.973 64.308 63.200 0.224 0.000 1.121 345 S HN 0.194 nan 8.310 nan 0.000 0.479 346 L N 1.355 122.602 121.223 0.040 0.000 2.478 346 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 346 L C 1.627 178.480 176.870 -0.030 0.000 1.140 346 L CA 0.323 55.085 54.840 -0.130 0.000 0.842 346 L CB -0.578 41.274 42.059 -0.346 0.000 0.953 346 L HN 0.657 nan 8.230 nan 0.000 0.452 347 N N -0.537 118.176 118.700 0.022 0.000 2.494 347 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 347 N C 0.146 175.676 175.510 0.033 0.000 1.076 347 N CA 0.748 53.814 53.050 0.025 0.000 0.908 347 N CB 0.208 38.719 38.487 0.039 0.000 0.967 347 N HN 0.239 nan 8.380 nan 0.000 0.449 348 D N 0.204 120.633 120.400 0.048 0.000 2.616 348 D HA 0.119 4.758 4.640 -0.000 0.000 0.238 348 D C -0.367 175.965 176.300 0.053 0.000 1.354 348 D CA -0.470 53.557 54.000 0.046 0.000 0.970 348 D CB 1.225 42.056 40.800 0.051 0.000 1.369 348 D HN -0.257 nan 8.370 nan 0.000 0.585 349 L N 2.776 124.022 121.223 0.037 0.000 2.645 349 L HA 0.173 4.512 4.340 -0.000 0.000 0.234 349 L C 0.909 177.799 176.870 0.033 0.000 1.165 349 L CA 0.344 55.207 54.840 0.037 0.000 0.944 349 L CB -0.782 41.290 42.059 0.023 0.000 1.149 349 L HN 0.342 nan 8.230 nan 0.000 0.446 350 T N 2.388 116.963 114.554 0.035 0.000 2.784 350 T HA 0.117 4.466 4.350 -0.000 0.000 0.291 350 T C -2.225 172.492 174.700 0.029 0.000 0.942 350 T CA -0.792 61.324 62.100 0.027 0.000 1.161 350 T CB 0.296 69.181 68.868 0.028 0.000 0.885 350 T HN -0.010 nan 8.240 nan 0.000 0.534 351 P HA 0.035 nan 4.420 nan 0.000 0.261 351 P C 0.802 178.110 177.300 0.013 0.000 1.203 351 P CA -0.005 63.102 63.100 0.012 0.000 0.767 351 P CB 0.377 32.077 31.700 0.001 0.000 0.785 352 V N 1.828 121.751 119.914 0.015 0.000 3.455 352 V HA 0.379 4.499 4.120 -0.000 0.000 0.250 352 V C 0.887 176.980 176.094 -0.002 0.000 1.230 352 V CA 0.939 63.248 62.300 0.014 0.000 1.105 352 V CB -0.394 31.445 31.823 0.026 0.000 0.850 352 V HN 0.449 nan 8.190 nan 0.000 0.461 353 G N 1.319 110.110 108.800 -0.017 0.000 2.537 353 G HA2 0.650 4.610 3.960 -0.000 0.000 0.297 353 G HA3 0.650 4.610 3.960 -0.000 0.000 0.297 353 G C -0.498 174.376 174.900 -0.043 0.000 1.310 353 G CA -0.713 44.361 45.100 -0.044 0.000 1.027 353 G HN 0.828 nan 8.290 nan 0.000 0.505 354 R N -1.218 119.247 120.500 -0.059 0.000 2.673 354 R HA 0.587 4.927 4.340 -0.000 0.000 0.281 354 R C -1.545 174.717 176.300 -0.063 0.000 0.991 354 R CA -0.889 55.182 56.100 -0.050 0.000 0.896 354 R CB 1.313 31.590 30.300 -0.038 0.000 1.201 354 R HN 0.271 nan 8.270 nan 0.000 0.457 355 L N 3.464 124.654 121.223 -0.055 0.000 2.367 355 L HA 0.151 4.490 4.340 -0.000 0.000 0.275 355 L C 0.833 177.673 176.870 -0.051 0.000 1.129 355 L CA 0.217 55.021 54.840 -0.060 0.000 0.839 355 L CB 1.824 43.852 42.059 -0.051 0.000 1.133 355 L HN 0.753 nan 8.230 nan 0.000 0.453 356 V N 0.742 120.622 119.914 -0.056 0.000 2.825 356 V HA 0.011 4.131 4.120 -0.000 0.000 0.246 356 V C 0.927 176.999 176.094 -0.037 0.000 1.068 356 V CA 0.720 62.993 62.300 -0.046 0.000 1.088 356 V CB -0.132 31.661 31.823 -0.049 0.000 0.733 356 V HN 0.836 nan 8.190 nan 0.000 0.468 357 T N 1.794 116.325 114.554 -0.039 0.000 2.851 357 T HA 0.286 4.636 4.350 -0.000 0.000 0.298 357 T C -0.038 174.652 174.700 -0.016 0.000 0.977 357 T CA 0.087 62.171 62.100 -0.027 0.000 1.126 357 T CB 1.391 70.243 68.868 -0.027 0.000 0.916 357 T HN 0.011 nan 8.240 nan 0.000 0.529 358 V N 5.847 125.756 119.914 -0.010 0.000 2.529 358 V HA 0.051 4.171 4.120 -0.000 0.000 0.292 358 V C 1.110 177.219 176.094 0.025 0.000 1.028 358 V CA -0.467 61.832 62.300 -0.002 0.000 1.074 358 V CB 0.044 31.859 31.823 -0.014 0.000 0.958 358 V HN 0.991 nan 8.190 nan 0.000 0.481 359 N N 4.978 123.705 118.700 0.045 0.000 2.726 359 N HA -0.147 4.593 4.740 -0.000 0.000 0.287 359 N C -2.413 173.232 175.510 0.225 0.000 1.052 359 N CA 0.000 53.126 53.050 0.126 0.000 0.805 359 N CB -0.314 38.249 38.487 0.128 0.000 0.944 359 N HN 0.445 nan 8.380 nan 0.000 0.574 360 P HA 0.060 nan 4.420 nan 0.000 0.261 360 P C -0.463 176.942 177.300 0.175 0.000 1.173 360 P CA 0.668 63.821 63.100 0.088 0.000 0.760 360 P CB 0.170 31.841 31.700 -0.048 0.000 0.783 361 F N 1.549 121.475 119.950 -0.040 0.000 2.613 361 F HA 0.333 4.860 4.527 -0.000 0.000 0.310 361 F C -0.553 175.244 175.800 -0.006 0.000 1.085 361 F CA -0.832 57.152 58.000 -0.027 0.000 0.945 361 F CB 1.672 40.659 39.000 -0.021 0.000 1.298 361 F HN -0.119 nan 8.300 nan 0.000 0.455 362 V N 2.460 122.440 119.914 0.108 0.000 2.348 362 V HA 0.167 4.287 4.120 -0.000 0.000 0.270 362 V C 0.402 176.615 176.094 0.197 0.000 1.037 362 V CA 0.011 62.373 62.300 0.102 0.000 0.872 362 V CB 0.992 32.801 31.823 -0.024 0.000 1.002 362 V HN 0.881 nan 8.190 nan 0.000 0.464 363 S N 3.087 118.891 115.700 0.173 0.000 2.603 363 S HA 0.060 4.529 4.470 -0.000 0.000 0.220 363 S C 0.474 175.147 174.600 0.121 0.000 0.967 363 S CA 0.267 58.555 58.200 0.147 0.000 0.920 363 S CB 0.024 63.276 63.200 0.087 0.000 0.773 363 S HN 0.734 nan 8.310 nan 0.000 0.529 364 V N -2.453 117.536 119.914 0.125 0.000 3.103 364 V HA 0.941 5.061 4.120 -0.000 0.000 0.318 364 V C 0.150 176.323 176.094 0.133 0.000 1.114 364 V CA -0.890 61.476 62.300 0.110 0.000 1.020 364 V CB 1.563 33.435 31.823 0.083 0.000 1.085 364 V HN -0.077 nan 8.190 nan 0.000 0.446 365 A N 0.871 123.759 122.820 0.113 0.000 2.574 365 A HA 0.603 4.923 4.320 -0.000 0.000 0.283 365 A C 0.720 178.338 177.584 0.057 0.000 1.270 365 A CA 0.397 52.499 52.037 0.107 0.000 0.945 365 A CB -0.887 18.185 19.000 0.121 0.000 1.127 365 A HN 1.275 nan 8.150 nan 0.000 0.522 366 T N -2.287 112.297 114.554 0.050 0.000 2.885 366 T HA 0.755 5.104 4.350 -0.000 0.000 0.285 366 T C 0.167 174.866 174.700 -0.001 0.000 1.019 366 T CA -0.087 62.022 62.100 0.016 0.000 1.010 366 T CB 1.732 70.611 68.868 0.017 0.000 1.022 366 T HN 0.631 nan 8.240 nan 0.000 0.466 367 A N 1.645 124.435 122.820 -0.049 0.000 2.296 367 A HA 0.568 4.888 4.320 -0.000 0.000 0.264 367 A C 1.034 178.575 177.584 -0.071 0.000 1.097 367 A CA -0.107 51.866 52.037 -0.107 0.000 0.811 367 A CB -0.588 18.321 19.000 -0.152 0.000 1.072 367 A HN 1.263 nan 8.150 nan 0.000 0.495 368 N N -2.376 116.263 118.700 -0.102 0.000 2.850 368 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 368 N C 0.175 175.684 175.510 -0.001 0.000 1.060 368 N CA 0.116 53.135 53.050 -0.052 0.000 0.825 368 N CB -1.023 37.442 38.487 -0.036 0.000 1.132 368 N HN 1.186 nan 8.380 nan 0.000 0.564 369 A N 1.374 124.211 122.820 0.028 0.000 2.440 369 A HA 0.338 4.658 4.320 -0.000 0.000 0.251 369 A C 0.386 178.026 177.584 0.094 0.000 1.089 369 A CA 0.154 52.235 52.037 0.074 0.000 0.779 369 A CB 0.439 19.509 19.000 0.116 0.000 1.022 369 A HN 0.402 nan 8.150 nan 0.000 0.492 370 K N 1.013 121.461 120.400 0.080 0.000 2.182 370 K HA 0.693 5.013 4.320 -0.000 0.000 0.262 370 K C -0.809 175.842 176.600 0.084 0.000 0.957 370 K CA -0.669 55.668 56.287 0.084 0.000 0.842 370 K CB 1.829 34.365 32.500 0.060 0.000 1.099 370 K HN 0.666 nan 8.250 nan 0.000 0.438 371 V N 0.507 120.474 119.914 0.089 0.000 2.735 371 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 371 V C -1.123 174.988 176.094 0.029 0.000 1.061 371 V CA -1.159 61.179 62.300 0.064 0.000 0.913 371 V CB 1.451 33.320 31.823 0.077 0.000 1.005 371 V HN 0.783 nan 8.190 nan 0.000 0.428 372 L N 5.265 126.499 121.223 0.018 0.000 2.295 372 L HA 0.825 5.165 4.340 -0.000 0.000 0.285 372 L C -0.760 176.099 176.870 -0.018 0.000 1.035 372 L CA -0.074 54.766 54.840 0.001 0.000 0.806 372 L CB 1.089 43.153 42.059 0.007 0.000 1.214 372 L HN 0.741 nan 8.230 nan 0.000 0.426 373 I N 3.815 124.362 120.570 -0.039 0.000 2.619 373 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 373 I C -0.591 175.482 176.117 -0.074 0.000 1.100 373 I CA -0.448 60.816 61.300 -0.060 0.000 1.043 373 I CB 2.045 39.992 38.000 -0.089 0.000 1.239 373 I HN 0.570 nan 8.210 nan 0.000 0.420 374 E N 5.617 125.773 120.200 -0.073 0.000 2.176 374 E HA 0.765 5.114 4.350 -0.000 0.000 0.267 374 E C -1.791 174.746 176.600 -0.106 0.000 0.893 374 E CA -0.568 55.779 56.400 -0.088 0.000 0.761 374 E CB 1.279 30.946 29.700 -0.056 0.000 1.133 374 E HN 0.448 nan 8.360 nan 0.000 0.409 375 L N 2.999 124.131 121.223 -0.151 0.000 2.333 375 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 375 L C -0.480 176.285 176.870 -0.175 0.000 1.014 375 L CA -0.604 54.141 54.840 -0.159 0.000 0.820 375 L CB 1.920 43.863 42.059 -0.193 0.000 1.352 375 L HN 0.606 nan 8.230 nan 0.000 0.421 376 E N 3.526 123.639 120.200 -0.146 0.000 2.267 376 E HA 0.337 4.687 4.350 -0.000 0.000 0.241 376 E C -2.495 174.005 176.600 -0.167 0.000 0.950 376 E CA -1.760 54.548 56.400 -0.152 0.000 0.776 376 E CB 0.954 30.590 29.700 -0.106 0.000 1.207 376 E HN 0.305 nan 8.360 nan 0.000 0.436 377 P HA 0.165 nan 4.420 nan 0.000 0.272 377 P C -2.467 174.722 177.300 -0.185 0.000 1.230 377 P CA -1.251 61.745 63.100 -0.172 0.000 0.788 377 P CB 0.647 32.232 31.700 -0.191 0.000 0.949 378 P HA 0.126 nan 4.420 nan 0.000 0.274 378 P C -0.303 176.897 177.300 -0.168 0.000 1.260 378 P CA -0.012 63.028 63.100 -0.100 0.000 0.793 378 P CB 0.362 32.057 31.700 -0.008 0.000 1.048 379 F N -0.521 119.406 119.950 -0.039 0.000 2.389 379 F HA 0.448 4.975 4.527 -0.000 0.000 0.337 379 F C 1.697 177.422 175.800 -0.125 0.000 1.112 379 F CA 1.890 59.839 58.000 -0.085 0.000 1.192 379 F CB 0.277 39.242 39.000 -0.058 0.000 1.185 379 F HN 0.768 nan 8.300 nan 0.000 0.552 380 G N 2.724 111.473 108.800 -0.085 0.000 2.481 380 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.230 380 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.230 380 G C -1.179 173.631 174.900 -0.149 0.000 1.210 380 G CA -0.604 44.413 45.100 -0.139 0.000 0.936 380 G HN 0.578 nan 8.290 nan 0.000 0.583 381 D N 0.946 121.408 120.400 0.103 0.000 2.225 381 D HA 0.686 5.325 4.640 -0.000 0.000 0.249 381 D C 0.608 176.839 176.300 -0.115 0.000 1.052 381 D CA 0.946 54.963 54.000 0.029 0.000 0.909 381 D CB 1.533 42.405 40.800 0.119 0.000 1.186 381 D HN 1.154 nan 8.370 nan 0.000 0.431 382 S N 0.233 115.745 115.700 -0.314 0.000 2.636 382 S HA 0.599 5.068 4.470 -0.000 0.000 0.266 382 S C -1.816 172.526 174.600 -0.429 0.000 1.147 382 S CA -0.923 57.133 58.200 -0.241 0.000 0.815 382 S CB 0.575 63.736 63.200 -0.064 0.000 1.119 382 S HN 0.313 nan 8.310 nan 0.000 0.470 383 Y N -0.329 120.010 120.300 0.065 0.000 2.512 383 Y HA 0.691 5.241 4.550 -0.000 0.000 0.348 383 Y C -0.654 175.285 175.900 0.065 0.000 0.990 383 Y CA -1.015 57.140 58.100 0.092 0.000 1.033 383 Y CB 1.484 40.014 38.460 0.116 0.000 1.259 383 Y HN 0.637 nan 8.280 nan 0.000 0.461 384 I N 3.207 123.927 120.570 0.251 0.000 2.307 384 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 384 I C -0.660 175.608 176.117 0.252 0.000 1.021 384 I CA -0.374 61.026 61.300 0.168 0.000 1.224 384 I CB 0.736 38.806 38.000 0.118 0.000 1.376 384 I HN 0.228 nan 8.210 nan 0.000 0.470 385 V N 7.192 127.201 119.914 0.160 0.000 2.459 385 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 385 V C -0.152 175.964 176.094 0.038 0.000 1.029 385 V CA -0.711 61.666 62.300 0.129 0.000 0.874 385 V CB 2.051 33.922 31.823 0.080 0.000 0.985 385 V HN 0.385 nan 8.190 nan 0.000 0.438 386 V N 3.636 123.564 119.914 0.022 0.000 2.588 386 V HA 0.961 5.081 4.120 -0.000 0.000 0.304 386 V C 0.494 176.559 176.094 -0.049 0.000 1.042 386 V CA 0.292 62.504 62.300 -0.146 0.000 0.877 386 V CB 0.993 32.614 31.823 -0.338 0.000 0.996 386 V HN 1.368 nan 8.190 nan 0.000 0.425 387 G N 3.367 112.128 108.800 -0.064 0.000 2.760 387 G HA2 0.131 4.091 3.960 -0.000 0.000 0.246 387 G HA3 0.131 4.091 3.960 -0.000 0.000 0.246 387 G C -0.930 173.991 174.900 0.035 0.000 1.359 387 G CA 0.285 45.417 45.100 0.053 0.000 0.861 387 G HN 1.122 nan 8.290 nan 0.000 0.541 388 R N -0.875 119.654 120.500 0.050 0.000 2.781 388 R HA 0.780 5.120 4.340 -0.000 0.000 0.268 388 R C 1.250 177.571 176.300 0.035 0.000 1.047 388 R CA 1.554 57.673 56.100 0.032 0.000 0.925 388 R CB 0.598 30.909 30.300 0.019 0.000 1.246 388 R HN 2.837 nan 8.270 nan 0.000 0.456 389 G N 1.224 110.039 108.800 0.024 0.000 2.574 389 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.286 389 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.286 389 G C 0.340 175.254 174.900 0.024 0.000 1.212 389 G CA 0.582 45.695 45.100 0.021 0.000 0.979 389 G HN 0.624 nan 8.290 nan 0.000 0.557 390 E N 1.325 121.539 120.200 0.023 0.000 2.418 390 E HA -0.050 4.299 4.350 -0.000 0.000 0.197 390 E C 1.923 178.542 176.600 0.033 0.000 1.026 390 E CA 1.136 57.549 56.400 0.023 0.000 0.862 390 E CB -0.023 29.687 29.700 0.016 0.000 0.799 390 E HN 0.552 nan 8.360 nan 0.000 0.518 391 Q N 0.786 120.613 119.800 0.045 0.000 2.189 391 Q HA 0.084 4.424 4.340 -0.000 0.000 0.221 391 Q C 0.031 176.085 176.000 0.091 0.000 0.848 391 Q CA -0.058 55.785 55.803 0.066 0.000 1.007 391 Q CB -0.068 28.712 28.738 0.070 0.000 1.116 391 Q HN 0.186 nan 8.270 nan 0.000 0.481 392 Q N 1.794 121.636 119.800 0.071 0.000 2.288 392 Q HA 0.525 4.865 4.340 -0.000 0.000 0.254 392 Q C -0.624 175.429 176.000 0.088 0.000 0.932 392 Q CA -0.388 55.459 55.803 0.073 0.000 0.902 392 Q CB 0.730 29.494 28.738 0.045 0.000 1.203 392 Q HN 0.493 nan 8.270 nan 0.000 0.415 393 I N 0.753 121.396 120.570 0.122 0.000 2.892 393 I HA 0.695 4.865 4.170 -0.000 0.000 0.306 393 I C -1.464 174.786 176.117 0.221 0.000 1.078 393 I CA -1.166 60.239 61.300 0.174 0.000 1.032 393 I CB 2.409 40.558 38.000 0.248 0.000 1.229 393 I HN 0.785 nan 8.210 nan 0.000 0.435 394 N N 0.728 119.566 118.700 0.230 0.000 2.525 394 N HA 0.507 5.247 4.740 -0.000 0.000 0.270 394 N C -1.478 174.166 175.510 0.223 0.000 1.321 394 N CA -0.802 52.393 53.050 0.242 0.000 0.797 394 N CB 1.376 39.921 38.487 0.097 0.000 1.529 394 N HN 0.795 nan 8.380 nan 0.000 0.491 395 H N -0.221 118.912 119.070 0.106 0.000 2.877 395 H HA 0.223 4.778 4.556 -0.001 0.000 0.347 395 H C -1.171 174.293 175.328 0.226 0.000 1.042 395 H CA -0.378 55.652 56.048 -0.030 0.000 1.276 395 H CB 0.837 30.256 29.762 -0.572 0.000 1.681 395 H HN 0.762 nan 8.280 nan 0.000 0.521 396 H N 4.725 123.999 119.070 0.340 0.000 2.745 396 H HA 0.071 4.627 4.556 -0.001 0.000 0.373 396 H C -0.762 174.825 175.328 0.431 0.000 1.226 396 H CA 0.445 56.689 56.048 0.326 0.000 1.435 396 H CB 0.945 30.808 29.762 0.168 0.000 1.461 396 H HN 0.641 nan 8.280 nan 0.000 0.616 397 W N 3.290 123.978 121.300 -1.020 0.000 3.419 397 W HA 0.209 4.868 4.660 -0.001 0.000 0.298 397 W C -1.971 174.180 176.519 -0.614 0.000 1.260 397 W CA -0.422 56.591 57.345 -0.553 0.000 1.199 397 W CB 1.210 30.497 29.460 -0.287 0.000 1.349 397 W HN 0.804 nan 8.180 nan 0.000 0.557 398 H N 3.275 121.768 119.070 -0.961 0.000 2.840 398 H HA 0.341 4.896 4.556 -0.001 0.000 0.340 398 H C -1.398 173.650 175.328 -0.466 0.000 1.004 398 H CA -0.422 55.326 56.048 -0.499 0.000 1.288 398 H CB 1.834 31.428 29.762 -0.280 0.000 1.607 398 H HN 0.265 nan 8.280 nan 0.000 0.522 399 K N 4.570 124.574 120.400 -0.660 0.000 2.281 399 K HA 0.350 4.670 4.320 -0.000 0.000 0.272 399 K C -0.296 176.134 176.600 -0.283 0.000 1.048 399 K CA -0.530 55.557 56.287 -0.332 0.000 0.898 399 K CB 0.615 32.973 32.500 -0.236 0.000 1.128 399 K HN 0.755 nan 8.250 nan 0.000 0.460 400 S N 0.000 115.650 115.700 -0.084 0.000 2.498 400 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 400 S CA 0.000 58.256 58.200 0.093 0.000 1.107 400 S CB 0.000 63.268 63.200 0.113 0.000 0.593 400 S HN 0.000 nan 8.310 nan 0.000 0.517