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 1v1h_1_A DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGXXXXXX XXGSXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVL LSTFL 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.213 176.094 0.199 0.000 1.182 319 V CA 0.000 62.383 62.300 0.138 0.000 1.235 319 V CB 0.000 31.919 31.823 0.159 0.000 1.184 320 S N 7.321 123.092 115.700 0.120 0.000 2.430 320 S HA 0.782 5.252 4.470 0.000 0.000 0.289 320 S C -0.301 174.334 174.600 0.059 0.000 1.143 320 S CA -0.420 57.843 58.200 0.104 0.000 1.067 320 S CB 0.802 64.039 63.200 0.061 0.000 0.964 320 S HN 1.420 nan 8.310 nan 0.000 0.485 321 I N -0.560 120.026 120.570 0.026 0.000 2.693 321 I HA 0.618 4.788 4.170 0.000 0.000 0.303 321 I C -0.509 175.569 176.117 -0.065 0.000 1.025 321 I CA -1.275 59.975 61.300 -0.083 0.000 1.086 321 I CB 1.952 39.785 38.000 -0.279 0.000 1.268 321 I HN 0.544 nan 8.210 nan 0.000 0.440 322 K N 4.189 124.550 120.400 -0.064 0.000 2.300 322 K HA 0.333 4.653 4.320 0.000 0.000 0.264 322 K C 0.155 176.722 176.600 -0.055 0.000 1.083 322 K CA -0.467 55.796 56.287 -0.041 0.000 0.958 322 K CB 0.874 33.359 32.500 -0.025 0.000 1.318 322 K HN 0.676 nan 8.250 nan 0.000 0.448 323 K N 0.560 120.929 120.400 -0.051 0.000 2.439 323 K HA -0.060 4.260 4.320 0.000 0.000 0.197 323 K C 1.399 177.982 176.600 -0.028 0.000 1.041 323 K CA 1.002 57.257 56.287 -0.053 0.000 0.970 323 K CB 0.264 32.743 32.500 -0.035 0.000 0.773 323 K HN 0.520 nan 8.250 nan 0.000 0.479 324 S N -0.295 115.395 115.700 -0.018 0.000 2.607 324 S HA 0.036 4.506 4.470 0.000 0.000 0.224 324 S C 1.047 175.639 174.600 -0.013 0.000 0.969 324 S CA 0.091 58.285 58.200 -0.011 0.000 0.927 324 S CB 0.263 63.460 63.200 -0.005 0.000 0.772 324 S HN -0.070 nan 8.310 nan 0.000 0.533 325 S N 0.827 116.514 115.700 -0.020 0.000 2.592 325 S HA 0.591 5.061 4.470 0.000 0.000 0.243 325 S C 0.989 175.576 174.600 -0.022 0.000 1.160 325 S CA -0.238 57.950 58.200 -0.018 0.000 1.145 325 S CB 0.303 63.492 63.200 -0.018 0.000 0.909 325 S HN 0.901 nan 8.310 nan 0.000 0.487 326 G N 1.345 110.132 108.800 -0.021 0.000 2.159 326 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 326 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 326 G C -0.110 174.778 174.900 -0.020 0.000 0.977 326 G CA -0.029 45.063 45.100 -0.014 0.000 0.652 326 G HN 0.503 nan 8.290 nan 0.000 0.531 327 L N -0.288 120.902 121.223 -0.055 0.000 2.334 327 L HA 0.781 5.121 4.340 0.000 0.000 0.273 327 L C 0.106 176.887 176.870 -0.149 0.000 1.013 327 L CA -1.192 53.588 54.840 -0.099 0.000 0.816 327 L CB 1.956 43.930 42.059 -0.141 0.000 1.278 327 L HN 0.140 nan 8.230 nan 0.000 0.431 328 N N 0.171 118.760 118.700 -0.186 0.000 2.853 328 N HA 0.498 5.238 4.740 0.000 0.000 0.258 328 N C -1.654 173.682 175.510 -0.290 0.000 1.444 328 N CA -0.571 52.355 53.050 -0.206 0.000 0.837 328 N CB 1.636 40.094 38.487 -0.048 0.000 1.489 328 N HN 0.164 nan 8.380 nan 0.000 0.529 329 F N 0.759 120.715 119.950 0.010 0.000 2.410 329 F HA 0.281 4.808 4.527 0.000 0.000 0.349 329 F C 0.561 176.362 175.800 0.001 0.000 1.117 329 F CA -0.604 57.398 58.000 0.002 0.000 1.104 329 F CB 0.862 39.863 39.000 0.002 0.000 1.122 329 F HN 0.158 nan 8.300 nan 0.000 0.483 330 D N 4.316 124.827 120.400 0.185 0.000 2.460 330 D HA 0.268 4.908 4.640 0.000 0.000 0.232 330 D C 0.328 176.681 176.300 0.088 0.000 1.079 330 D CA 0.207 54.267 54.000 0.099 0.000 0.864 330 D CB 0.223 41.047 40.800 0.040 0.000 1.048 330 D HN 0.785 nan 8.370 nan 0.000 0.523 331 N N 1.364 120.107 118.700 0.072 0.000 1.742 331 N HA -0.298 4.442 4.740 0.000 0.000 0.162 331 N C 0.724 176.249 175.510 0.025 0.000 0.678 331 N CA 1.878 54.950 53.050 0.036 0.000 1.210 331 N CB -0.835 37.663 38.487 0.018 0.000 1.358 331 N HN 0.386 nan 8.380 nan 0.000 0.440 332 T N -0.341 114.219 114.554 0.010 0.000 3.040 332 T HA 0.562 4.912 4.350 0.000 0.000 0.250 332 T C -0.223 174.522 174.700 0.076 0.000 1.058 332 T CA 0.517 62.588 62.100 -0.048 0.000 0.988 332 T CB -0.007 68.827 68.868 -0.057 0.000 0.993 332 T HN 0.561 nan 8.240 nan 0.000 0.519 333 A N 0.966 123.890 122.820 0.173 0.000 2.324 333 A HA 0.721 5.041 4.320 0.000 0.000 0.330 333 A C -0.282 177.450 177.584 0.246 0.000 1.165 333 A CA -0.684 51.464 52.037 0.185 0.000 0.813 333 A CB 0.558 19.602 19.000 0.074 0.000 1.197 333 A HN 0.466 nan 8.150 nan 0.000 0.484 334 I N 1.676 122.344 120.570 0.164 0.000 2.556 334 I HA 0.355 4.525 4.170 0.000 0.000 0.284 334 I C 0.747 176.839 176.117 -0.042 0.000 1.114 334 I CA 0.456 61.741 61.300 -0.025 0.000 1.418 334 I CB 0.898 38.867 38.000 -0.052 0.000 1.394 334 I HN 0.709 nan 8.210 nan 0.000 0.552 335 A N 7.253 130.026 122.820 -0.077 0.000 2.469 335 A HA 0.742 5.062 4.320 0.000 0.000 0.299 335 A C -0.544 177.024 177.584 -0.028 0.000 1.098 335 A CA -0.711 51.288 52.037 -0.064 0.000 0.737 335 A CB 1.102 20.069 19.000 -0.055 0.000 1.312 335 A HN 0.611 nan 8.150 nan 0.000 0.414 336 I N 1.592 122.187 120.570 0.042 0.000 2.529 336 I HA 0.077 4.247 4.170 0.000 0.000 0.284 336 I C 0.153 176.402 176.117 0.219 0.000 1.082 336 I CA -0.201 61.186 61.300 0.146 0.000 1.406 336 I CB 0.788 38.948 38.000 0.268 0.000 1.405 336 I HN 0.660 nan 8.210 nan 0.000 0.548 337 N N 5.916 124.689 118.700 0.120 0.000 2.589 337 N HA 0.370 5.110 4.740 0.000 0.000 0.232 337 N C -0.698 174.853 175.510 0.067 0.000 1.015 337 N CA -0.350 52.762 53.050 0.103 0.000 0.931 337 N CB 0.906 39.417 38.487 0.040 0.000 1.150 337 N HN 0.654 nan 8.380 nan 0.000 0.512 338 A N 2.043 124.898 122.820 0.057 0.000 2.320 338 A HA 0.686 5.006 4.320 0.000 0.000 0.287 338 A C 0.805 178.342 177.584 -0.079 0.000 1.181 338 A CA -0.184 51.789 52.037 -0.106 0.000 0.831 338 A CB 0.387 19.114 19.000 -0.454 0.000 1.102 338 A HN 0.664 nan 8.150 nan 0.000 0.513 339 G N 1.078 109.836 108.800 -0.070 0.000 3.039 339 G HA2 0.447 4.407 3.960 0.000 0.000 0.159 339 G HA3 0.447 4.407 3.960 0.000 0.000 0.159 339 G C -0.313 174.553 174.900 -0.057 0.000 1.284 339 G CA -0.846 44.225 45.100 -0.048 0.000 0.996 339 G HN 0.732 nan 8.290 nan 0.000 0.592 340 K N 0.075 120.452 120.400 -0.038 0.000 2.489 340 K HA 0.345 4.666 4.320 0.000 0.000 0.278 340 K C 1.085 177.662 176.600 -0.040 0.000 1.000 340 K CA 1.258 57.525 56.287 -0.034 0.000 1.012 340 K CB 0.573 33.060 32.500 -0.023 0.000 0.903 340 K HN 1.022 nan 8.250 nan 0.000 0.485 341 G N 2.090 110.866 108.800 -0.040 0.000 2.179 341 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 341 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 341 G C -0.112 174.759 174.900 -0.047 0.000 0.977 341 G CA 0.009 45.087 45.100 -0.036 0.000 0.641 341 G HN 0.450 nan 8.290 nan 0.000 0.533 342 L N -0.264 120.909 121.223 -0.084 0.000 2.350 342 L HA 0.870 5.211 4.340 0.000 0.000 0.260 342 L C 0.027 176.764 176.870 -0.220 0.000 1.015 342 L CA -0.897 53.858 54.840 -0.140 0.000 0.821 342 L CB 2.217 44.175 42.059 -0.167 0.000 1.370 342 L HN 0.530 nan 8.230 nan 0.000 0.416 343 E N 0.152 120.168 120.200 -0.307 0.000 2.439 343 E HA 0.512 4.862 4.350 0.000 0.000 0.279 343 E C -1.774 174.503 176.600 -0.539 0.000 1.077 343 E CA -0.893 55.264 56.400 -0.405 0.000 0.849 343 E CB 1.402 31.016 29.700 -0.143 0.000 1.408 343 E HN 0.161 nan 8.360 nan 0.000 0.457 344 F N 0.867 120.824 119.950 0.013 0.000 2.399 344 F HA 0.308 4.835 4.527 0.000 0.000 0.334 344 F C 0.311 176.115 175.800 0.006 0.000 1.097 344 F CA -0.788 57.216 58.000 0.006 0.000 1.076 344 F CB 1.147 40.150 39.000 0.004 0.000 1.162 344 F HN 0.380 nan 8.300 nan 0.000 0.495 345 D N 1.494 121.999 120.400 0.176 0.000 2.365 345 D HA 0.086 4.726 4.640 0.000 0.000 0.237 345 D C 0.831 177.182 176.300 0.085 0.000 1.190 345 D CA 0.036 54.089 54.000 0.088 0.000 0.867 345 D CB 0.829 41.654 40.800 0.041 0.000 1.050 345 D HN 0.658 nan 8.370 nan 0.000 0.491 346 T N 0.256 114.855 114.554 0.076 0.000 3.188 346 T HA 0.120 4.470 4.350 0.000 0.000 0.250 346 T C 0.593 175.315 174.700 0.037 0.000 1.077 346 T CA -0.339 61.796 62.100 0.057 0.000 0.967 346 T CB -0.012 68.892 68.868 0.060 0.000 1.006 346 T HN 0.150 nan 8.240 nan 0.000 0.552 347 N N 2.384 121.103 118.700 0.031 0.000 2.275 347 N HA 0.122 4.862 4.740 0.000 0.000 0.236 347 N C 0.513 176.030 175.510 0.012 0.000 1.154 347 N CA 0.045 53.108 53.050 0.021 0.000 0.866 347 N CB 1.093 39.594 38.487 0.023 0.000 1.093 347 N HN 0.704 nan 8.380 nan 0.000 0.515 348 T N -2.958 111.602 114.554 0.010 0.000 2.862 348 T HA 0.274 4.625 4.350 0.000 0.000 0.276 348 T C 1.542 176.244 174.700 0.003 0.000 0.974 348 T CA -0.390 61.712 62.100 0.003 0.000 0.966 348 T CB 1.262 70.131 68.868 0.001 0.000 1.072 348 T HN -0.091 nan 8.240 nan 0.000 0.538 349 S N 0.061 115.760 115.700 -0.001 0.000 2.387 349 S HA -0.120 4.350 4.470 0.000 0.000 0.230 349 S C 1.622 176.221 174.600 -0.001 0.000 1.035 349 S CA 1.672 59.871 58.200 -0.001 0.000 1.014 349 S CB -0.453 62.745 63.200 -0.003 0.000 0.836 349 S HN 0.888 nan 8.310 nan 0.000 0.466 350 E N 0.869 121.068 120.200 -0.001 0.000 2.476 350 E HA 0.226 4.576 4.350 0.000 0.000 0.196 350 E C -0.275 176.324 176.600 -0.003 0.000 1.029 350 E CA -0.152 56.246 56.400 -0.003 0.000 0.896 350 E CB 0.317 30.014 29.700 -0.005 0.000 1.012 350 E HN 0.233 nan 8.360 nan 0.000 0.475 351 S N 1.330 117.031 115.700 0.001 0.000 2.617 351 S HA 0.188 4.658 4.470 0.000 0.000 0.269 351 S C -1.667 172.934 174.600 0.002 0.000 1.292 351 S CA -0.907 57.295 58.200 0.004 0.000 1.010 351 S CB 0.974 64.182 63.200 0.013 0.000 0.944 351 S HN 0.229 nan 8.310 nan 0.000 0.536 352 P HA 0.137 nan 4.420 nan 0.000 0.249 352 P C -0.081 177.210 177.300 -0.016 0.000 1.229 352 P CA 0.313 63.411 63.100 -0.002 0.000 0.788 352 P CB 0.196 31.896 31.700 0.000 0.000 1.072 353 D N 0.716 121.106 120.400 -0.016 0.000 2.117 353 D HA -0.010 4.631 4.640 0.000 0.000 0.197 353 D C 0.865 177.144 176.300 -0.035 0.000 0.987 353 D CA 1.168 55.153 54.000 -0.024 0.000 0.829 353 D CB 0.019 40.808 40.800 -0.018 0.000 0.961 353 D HN 0.299 nan 8.370 nan 0.000 0.460 354 I N 1.328 121.882 120.570 -0.026 0.000 2.411 354 I HA 0.223 4.393 4.170 0.000 0.000 0.284 354 I C -0.758 175.349 176.117 -0.017 0.000 1.012 354 I CA -0.645 60.637 61.300 -0.029 0.000 1.119 354 I CB 1.369 39.357 38.000 -0.019 0.000 1.261 354 I HN -0.260 nan 8.210 nan 0.000 0.448 355 N N 7.910 126.594 118.700 -0.026 0.000 2.442 355 N HA 0.429 5.170 4.740 0.000 0.000 0.274 355 N C -2.542 173.011 175.510 0.071 0.000 1.002 355 N CA -1.249 51.816 53.050 0.025 0.000 0.910 355 N CB 1.963 40.476 38.487 0.043 0.000 1.244 355 N HN 0.301 nan 8.380 nan 0.000 0.492 356 P HA 0.203 nan 4.420 nan 0.000 0.272 356 P C 0.094 177.525 177.300 0.219 0.000 1.230 356 P CA -0.402 62.761 63.100 0.105 0.000 0.788 356 P CB 1.464 33.191 31.700 0.045 0.000 0.949 357 I N 0.992 121.693 120.570 0.218 0.000 2.532 357 I HA 0.255 4.425 4.170 0.000 0.000 0.292 357 I C 0.399 176.529 176.117 0.021 0.000 1.014 357 I CA -0.381 61.010 61.300 0.151 0.000 1.340 357 I CB 0.504 38.589 38.000 0.142 0.000 1.422 357 I HN 0.476 nan 8.210 nan 0.000 0.528 358 K N 3.721 124.096 120.400 -0.043 0.000 2.522 358 K HA 0.519 4.839 4.320 0.000 0.000 0.275 358 K C -0.894 175.697 176.600 -0.016 0.000 1.006 358 K CA -0.846 55.424 56.287 -0.028 0.000 0.890 358 K CB 1.353 33.830 32.500 -0.038 0.000 1.475 358 K HN 0.576 nan 8.250 nan 0.000 0.441 359 T N -1.239 113.357 114.554 0.070 0.000 2.828 359 T HA 0.221 4.572 4.350 0.000 0.000 0.290 359 T C -0.277 174.486 174.700 0.104 0.000 1.019 359 T CA -0.674 61.475 62.100 0.082 0.000 1.031 359 T CB 0.820 69.766 68.868 0.130 0.000 1.001 359 T HN 0.612 nan 8.240 nan 0.000 0.531 360 K N 1.508 121.928 120.400 0.034 0.000 2.450 360 K HA 0.560 4.880 4.320 0.000 0.000 0.257 360 K C -0.768 175.826 176.600 -0.010 0.000 0.953 360 K CA -0.968 55.330 56.287 0.019 0.000 0.844 360 K CB 0.572 33.060 32.500 -0.020 0.000 1.103 360 K HN 0.792 nan 8.250 nan 0.000 0.429 361 I N 0.343 120.894 120.570 -0.032 0.000 2.785 361 I HA 0.781 4.952 4.170 0.000 0.000 0.302 361 I C -0.163 175.906 176.117 -0.081 0.000 1.069 361 I CA -0.846 60.394 61.300 -0.100 0.000 1.045 361 I CB 2.312 40.158 38.000 -0.257 0.000 1.236 361 I HN 0.628 nan 8.210 nan 0.000 0.429 362 G N 2.246 111.001 108.800 -0.074 0.000 3.247 362 G HA2 0.446 4.406 3.960 0.000 0.000 0.226 362 G HA3 0.446 4.406 3.960 0.000 0.000 0.226 362 G C -0.967 173.899 174.900 -0.056 0.000 1.220 362 G CA -0.847 44.222 45.100 -0.052 0.000 0.875 362 G HN 0.653 nan 8.290 nan 0.000 0.606 363 S N -0.456 115.221 115.700 -0.038 0.000 2.573 363 S HA 0.352 4.822 4.470 0.000 0.000 0.297 363 S C 1.422 176.000 174.600 -0.037 0.000 1.280 363 S CA 1.525 59.705 58.200 -0.034 0.000 1.061 363 S CB 0.503 63.689 63.200 -0.023 0.000 0.812 363 S HN 2.127 nan 8.310 nan 0.000 0.500 364 G N 2.051 110.830 108.800 -0.035 0.000 2.217 364 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 364 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 364 G C -0.022 174.858 174.900 -0.034 0.000 0.990 364 G CA -0.065 45.017 45.100 -0.030 0.000 0.627 364 G HN 0.568 nan 8.290 nan 0.000 0.522 365 I N 0.741 121.273 120.570 -0.063 0.000 2.608 365 I HA 0.694 4.865 4.170 0.000 0.000 0.295 365 I C -0.711 175.312 176.117 -0.156 0.000 1.049 365 I CA -0.829 60.412 61.300 -0.097 0.000 1.063 365 I CB 1.824 39.751 38.000 -0.122 0.000 1.248 365 I HN 0.067 nan 8.210 nan 0.000 0.424 366 D N 2.850 123.151 120.400 -0.165 0.000 2.592 366 D HA 0.477 5.117 4.640 0.000 0.000 0.263 366 D C -1.432 174.709 176.300 -0.266 0.000 1.132 366 D CA -0.219 53.656 54.000 -0.208 0.000 0.996 366 D CB 1.824 42.592 40.800 -0.053 0.000 1.442 366 D HN 0.140 nan 8.370 nan 0.000 0.486 367 Y N 0.885 121.196 120.300 0.017 0.000 2.361 367 Y HA 0.289 4.840 4.550 0.000 0.000 0.332 367 Y C 1.060 176.968 175.900 0.013 0.000 1.101 367 Y CA -0.850 57.257 58.100 0.011 0.000 1.137 367 Y CB 0.833 39.297 38.460 0.006 0.000 1.207 367 Y HN 0.288 nan 8.280 nan 0.000 0.463 368 N N 0.810 119.618 118.700 0.180 0.000 2.431 368 N HA 0.021 4.761 4.740 0.000 0.000 0.289 368 N C 0.800 176.360 175.510 0.083 0.000 1.277 368 N CA -0.331 52.780 53.050 0.101 0.000 0.972 368 N CB 0.195 38.714 38.487 0.054 0.000 1.143 368 N HN 0.665 nan 8.380 nan 0.000 0.578 369 E N -0.813 119.415 120.200 0.048 0.000 2.338 369 E HA -0.150 4.200 4.350 0.000 0.000 0.197 369 E C -0.184 176.424 176.600 0.013 0.000 1.007 369 E CA 0.990 57.407 56.400 0.029 0.000 0.849 369 E CB -0.510 29.202 29.700 0.020 0.000 0.774 369 E HN 0.553 nan 8.360 nan 0.000 0.506 370 N N 0.495 119.204 118.700 0.014 0.000 2.230 370 N HA 0.102 4.842 4.740 0.000 0.000 0.202 370 N C 0.878 176.383 175.510 -0.008 0.000 1.119 370 N CA 0.798 53.848 53.050 -0.000 0.000 0.851 370 N CB 1.137 39.625 38.487 0.000 0.000 0.990 370 N HN 0.433 nan 8.380 nan 0.000 0.497 371 G N 0.202 109.004 108.800 0.002 0.000 2.157 371 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 371 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 371 G C 0.245 175.184 174.900 0.066 0.000 0.979 371 G CA 0.211 45.285 45.100 -0.043 0.000 0.650 371 G HN 0.600 nan 8.290 nan 0.000 0.529 372 A N 0.160 123.040 122.820 0.100 0.000 2.340 372 A HA 0.802 5.122 4.320 0.000 0.000 0.268 372 A C 0.655 178.350 177.584 0.186 0.000 1.100 372 A CA -0.030 52.075 52.037 0.115 0.000 0.803 372 A CB 0.374 19.400 19.000 0.043 0.000 1.043 372 A HN 0.529 nan 8.150 nan 0.000 0.488 373 M N 2.102 121.790 119.600 0.146 0.000 2.211 373 M HA 0.432 4.912 4.480 0.000 0.000 0.356 373 M C -0.173 176.135 176.300 0.013 0.000 1.216 373 M CA 0.294 55.626 55.300 0.054 0.000 1.134 373 M CB 0.417 33.025 32.600 0.013 0.000 1.564 373 M HN 0.671 nan 8.290 nan 0.000 0.463 374 I N -1.097 119.471 120.570 -0.002 0.000 3.042 374 I HA 0.667 4.837 4.170 0.000 0.000 0.310 374 I C -0.048 176.106 176.117 0.063 0.000 1.117 374 I CA -1.002 60.314 61.300 0.028 0.000 1.003 374 I CB 2.227 40.252 38.000 0.041 0.000 1.228 374 I HN 0.632 nan 8.210 nan 0.000 0.443 375 T N 0.247 114.894 114.554 0.155 0.000 2.907 375 T HA 0.254 4.604 4.350 0.000 0.000 0.298 375 T C -0.259 174.531 174.700 0.149 0.000 1.017 375 T CA -0.605 61.579 62.100 0.140 0.000 1.118 375 T CB 1.014 69.982 68.868 0.165 0.000 0.948 375 T HN 0.770 nan 8.240 nan 0.000 0.531 376 K N 3.317 123.744 120.400 0.044 0.000 2.264 376 K HA 0.440 4.761 4.320 0.000 0.000 0.277 376 K C -0.838 175.741 176.600 -0.035 0.000 1.067 376 K CA -0.681 55.616 56.287 0.016 0.000 0.900 376 K CB 0.257 32.752 32.500 -0.008 0.000 1.124 376 K HN 0.630 nan 8.250 nan 0.000 0.469 377 L N 3.618 124.792 121.223 -0.082 0.000 2.317 377 L HA 0.531 4.871 4.340 0.000 0.000 0.281 377 L C 0.734 177.543 176.870 -0.103 0.000 1.024 377 L CA -0.786 53.962 54.840 -0.152 0.000 0.810 377 L CB 1.772 43.629 42.059 -0.338 0.000 1.240 377 L HN 0.829 nan 8.230 nan 0.000 0.427 378 G N 1.072 109.822 108.800 -0.082 0.000 3.039 378 G HA2 0.625 4.585 3.960 0.000 0.000 0.159 378 G HA3 0.625 4.585 3.960 0.000 0.000 0.159 378 G C -0.613 174.250 174.900 -0.061 0.000 1.284 378 G CA -0.378 44.688 45.100 -0.058 0.000 0.996 378 G HN 0.697 nan 8.290 nan 0.000 0.592 379 A N -1.144 121.651 122.820 -0.042 0.000 2.522 379 A HA 0.500 4.821 4.320 0.000 0.000 0.256 379 A C 1.412 178.974 177.584 -0.036 0.000 1.086 379 A CA 1.352 53.365 52.037 -0.040 0.000 0.763 379 A CB -0.657 18.328 19.000 -0.025 0.000 1.024 379 A HN 2.481 nan 8.150 nan 0.000 0.502 380 G N 1.258 110.023 108.800 -0.058 0.000 2.194 380 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 380 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 380 G C -0.001 174.872 174.900 -0.045 0.000 0.987 380 G CA 0.268 45.339 45.100 -0.048 0.000 0.635 380 G HN 0.796 nan 8.290 nan 0.000 0.520 381 L N 1.207 122.382 121.223 -0.080 0.000 2.342 381 L HA 0.792 5.133 4.340 0.000 0.000 0.271 381 L C 0.508 177.264 176.870 -0.191 0.000 1.008 381 L CA -0.216 54.551 54.840 -0.122 0.000 0.818 381 L CB 2.171 44.147 42.059 -0.139 0.000 1.296 381 L HN 0.480 nan 8.230 nan 0.000 0.427 382 S N 0.323 115.887 115.700 -0.227 0.000 2.688 382 S HA 0.678 5.148 4.470 0.000 0.000 0.275 382 S C -1.174 173.224 174.600 -0.336 0.000 1.175 382 S CA -0.830 57.202 58.200 -0.280 0.000 0.818 382 S CB 1.566 64.697 63.200 -0.115 0.000 1.157 382 S HN 0.196 nan 8.310 nan 0.000 0.482 383 F N 2.139 122.088 119.950 -0.002 0.000 2.422 383 F HA 0.509 5.036 4.527 0.000 0.000 0.333 383 F C 0.767 176.567 175.800 0.000 0.000 1.095 383 F CA -0.717 57.283 58.000 0.000 0.000 1.038 383 F CB 1.080 40.080 39.000 -0.000 0.000 1.156 383 F HN 0.804 nan 8.300 nan 0.000 0.483 384 D N 0.240 120.763 120.400 0.205 0.000 2.447 384 D HA 0.066 4.706 4.640 0.000 0.000 0.265 384 D C 0.885 177.243 176.300 0.097 0.000 1.250 384 D CA -0.391 53.678 54.000 0.114 0.000 1.046 384 D CB 0.171 41.017 40.800 0.077 0.000 1.095 384 D HN 0.458 nan 8.370 nan 0.000 0.555 385 N N -1.114 117.621 118.700 0.058 0.000 2.192 385 N HA -0.226 4.514 4.740 0.000 0.000 0.188 385 N C 1.282 176.806 175.510 0.024 0.000 1.013 385 N CA 1.879 54.950 53.050 0.036 0.000 0.863 385 N CB -0.124 38.379 38.487 0.026 0.000 0.990 385 N HN 0.406 nan 8.380 nan 0.000 0.430 386 S N -1.802 113.916 115.700 0.030 0.000 2.593 386 S HA 0.247 4.717 4.470 0.000 0.000 0.217 386 S C 1.374 175.971 174.600 -0.005 0.000 0.966 386 S CA 0.277 58.485 58.200 0.013 0.000 0.914 386 S CB -0.236 62.976 63.200 0.019 0.000 0.776 386 S HN 0.516 nan 8.310 nan 0.000 0.523 387 G N 0.579 109.376 108.800 -0.004 0.000 2.143 387 G HA2 -0.107 3.853 3.960 0.000 0.000 0.248 387 G HA3 -0.107 3.853 3.960 0.000 0.000 0.248 387 G C 0.214 175.148 174.900 0.056 0.000 0.991 387 G CA -0.001 45.048 45.100 -0.085 0.000 0.689 387 G HN 1.274 nan 8.290 nan 0.000 0.522 388 A N -0.517 122.388 122.820 0.141 0.000 2.293 388 A HA 0.809 5.129 4.320 0.000 0.000 0.302 388 A C 0.458 178.195 177.584 0.255 0.000 1.119 388 A CA -0.516 51.621 52.037 0.168 0.000 0.823 388 A CB 0.639 19.693 19.000 0.091 0.000 1.097 388 A HN 0.735 nan 8.150 nan 0.000 0.491 389 I N 1.021 121.706 120.570 0.192 0.000 2.428 389 I HA 0.398 4.568 4.170 0.000 0.000 0.289 389 I C 0.659 176.792 176.117 0.026 0.000 1.019 389 I CA 0.282 61.627 61.300 0.074 0.000 1.351 389 I CB 1.487 39.500 38.000 0.022 0.000 1.412 389 I HN 0.618 nan 8.210 nan 0.000 0.513 390 T N 5.707 120.251 114.554 -0.017 0.000 2.909 390 T HA 0.503 4.853 4.350 0.000 0.000 0.299 390 T C 0.406 175.097 174.700 -0.016 0.000 1.073 390 T CA -0.696 61.404 62.100 -0.000 0.000 0.999 390 T CB 1.214 70.094 68.868 0.020 0.000 1.098 390 T HN 0.507 nan 8.240 nan 0.000 0.477 391 I N 1.368 121.947 120.570 0.016 0.000 3.806 391 I HA 0.610 4.780 4.170 0.000 0.000 0.321 391 I C 0.997 177.144 176.117 0.050 0.000 1.315 391 I CA -0.319 61.007 61.300 0.043 0.000 1.148 391 I CB -0.877 37.180 38.000 0.095 0.000 1.028 391 I HN 0.909 nan 8.210 nan 0.000 0.415 458 Y N 0.884 121.175 120.300 -0.014 0.000 2.903 458 Y HA 0.274 4.824 4.550 -0.000 0.000 0.338 458 Y C 1.066 176.969 175.900 0.006 0.000 1.265 458 Y CA -0.297 57.802 58.100 -0.002 0.000 1.532 458 Y CB 0.223 38.684 38.460 0.002 0.000 1.293 458 Y HN 0.002 nan 8.280 nan 0.000 0.609 459 I N 6.120 126.816 120.570 0.210 0.000 2.336 459 I HA 0.258 4.428 4.170 0.000 0.000 0.292 459 I C -1.684 174.546 176.117 0.189 0.000 0.991 459 I CA -1.948 59.440 61.300 0.147 0.000 1.227 459 I CB 1.195 39.265 38.000 0.117 0.000 1.366 459 I HN 0.546 nan 8.210 nan 0.000 0.466 460 P HA 0.159 nan 4.420 nan 0.000 0.274 460 P C -0.691 176.766 177.300 0.261 0.000 1.246 460 P CA -0.474 62.738 63.100 0.186 0.000 0.795 460 P CB 0.639 32.431 31.700 0.152 0.000 1.006 461 E N 0.457 120.719 120.200 0.104 0.000 2.414 461 E HA 0.326 4.676 4.350 0.000 0.000 0.263 461 E C -0.288 176.197 176.600 -0.192 0.000 1.000 461 E CA -0.158 56.222 56.400 -0.033 0.000 0.914 461 E CB 0.160 29.818 29.700 -0.070 0.000 0.948 461 E HN 0.530 nan 8.360 nan 0.000 0.444 462 A N 5.480 127.904 122.820 -0.659 0.000 2.386 462 A HA 0.411 4.732 4.320 0.000 0.000 0.248 462 A C -2.087 175.096 177.584 -0.668 0.000 1.082 462 A CA -1.242 50.079 52.037 -1.192 0.000 0.789 462 A CB -0.316 17.512 19.000 -1.953 0.000 1.025 462 A HN 0.647 nan 8.150 nan 0.000 0.490 463 P HA 0.056 nan 4.420 nan 0.000 0.265 463 P C -0.239 176.924 177.300 -0.228 0.000 1.187 463 P CA 0.323 63.204 63.100 -0.365 0.000 0.766 463 P CB 0.310 31.810 31.700 -0.333 0.000 0.820 464 R N 2.509 122.943 120.500 -0.110 0.000 3.760 464 R HA 0.055 4.395 4.340 0.000 0.000 0.310 464 R C 0.210 176.506 176.300 -0.007 0.000 1.414 464 R CA 0.001 56.066 56.100 -0.058 0.000 1.410 464 R CB -0.151 30.113 30.300 -0.060 0.000 1.459 464 R HN 0.504 nan 8.270 nan 0.000 0.663 465 D N -1.262 119.162 120.400 0.040 0.000 2.392 465 D HA 0.066 4.706 4.640 0.000 0.000 0.206 465 D C 1.123 177.449 176.300 0.043 0.000 1.046 465 D CA 0.811 54.843 54.000 0.053 0.000 0.865 465 D CB 0.616 41.471 40.800 0.091 0.000 0.969 465 D HN 0.345 nan 8.370 nan 0.000 0.509 466 G N -0.314 108.513 108.800 0.045 0.000 2.205 466 G HA2 -0.165 3.795 3.960 0.000 0.000 0.180 466 G HA3 -0.165 3.795 3.960 0.000 0.000 0.180 466 G C -0.218 174.692 174.900 0.016 0.000 1.004 466 G CA -0.419 44.695 45.100 0.023 0.000 0.670 466 G HN 0.264 nan 8.290 nan 0.000 0.496 467 Q N 0.017 119.837 119.800 0.034 0.000 2.377 467 Q HA 0.765 5.105 4.340 0.000 0.000 0.271 467 Q C 0.120 176.084 176.000 -0.060 0.000 1.077 467 Q CA -0.117 55.656 55.803 -0.049 0.000 0.820 467 Q CB 1.953 30.605 28.738 -0.144 0.000 1.347 467 Q HN 0.844 nan 8.270 nan 0.000 0.444 468 A N 1.967 124.719 122.820 -0.113 0.000 2.401 468 A HA 0.547 4.867 4.320 0.000 0.000 0.259 468 A C -1.132 176.352 177.584 -0.167 0.000 1.103 468 A CA 0.003 52.004 52.037 -0.060 0.000 0.789 468 A CB 0.111 19.096 19.000 -0.024 0.000 1.035 468 A HN 0.560 nan 8.150 nan 0.000 0.491 469 Y N 0.320 120.623 120.300 0.006 0.000 2.524 469 Y HA 0.518 5.069 4.550 0.000 0.000 0.344 469 Y C 0.459 176.516 175.900 0.262 0.000 1.012 469 Y CA -0.503 57.666 58.100 0.116 0.000 1.068 469 Y CB 2.333 40.785 38.460 -0.013 0.000 1.249 469 Y HN 0.742 nan 8.280 nan 0.000 0.468 470 V N -0.029 120.208 119.914 0.539 0.000 3.113 470 V HA 0.745 4.866 4.120 0.000 0.000 0.316 470 V C -1.092 175.243 176.094 0.400 0.000 1.125 470 V CA -1.378 61.180 62.300 0.429 0.000 1.026 470 V CB 2.077 33.977 31.823 0.128 0.000 1.080 470 V HN 0.706 nan 8.190 nan 0.000 0.444 471 R N 1.757 122.290 120.500 0.055 0.000 2.229 471 R HA 0.637 4.977 4.340 0.000 0.000 0.332 471 R C -0.644 175.561 176.300 -0.158 0.000 0.989 471 R CA -0.291 55.641 56.100 -0.279 0.000 0.842 471 R CB 0.870 30.857 30.300 -0.523 0.000 1.119 471 R HN 0.968 nan 8.270 nan 0.000 0.456 472 K N 3.174 123.511 120.400 -0.105 0.000 2.507 472 K HA 0.286 4.606 4.320 0.000 0.000 0.252 472 K C -1.103 175.470 176.600 -0.045 0.000 0.943 472 K CA -0.476 55.785 56.287 -0.043 0.000 0.808 472 K CB 1.127 33.669 32.500 0.070 0.000 1.142 472 K HN 0.550 nan 8.250 nan 0.000 0.426 473 D N 3.805 124.172 120.400 -0.054 0.000 2.708 473 D HA -0.173 4.467 4.640 0.000 0.000 0.236 473 D C 0.473 176.730 176.300 -0.071 0.000 1.146 473 D CA 2.086 56.058 54.000 -0.046 0.000 0.662 473 D CB -1.178 39.616 40.800 -0.010 0.000 1.059 473 D HN 1.160 nan 8.370 nan 0.000 0.428 474 G N -0.434 108.292 108.800 -0.123 0.000 2.198 474 G HA2 -0.297 3.664 3.960 0.000 0.000 0.257 474 G HA3 -0.297 3.664 3.960 0.000 0.000 0.257 474 G C 0.022 174.816 174.900 -0.177 0.000 1.042 474 G CA 0.718 45.728 45.100 -0.151 0.000 0.791 474 G HN 0.491 nan 8.290 nan 0.000 0.502 475 E N -1.971 118.100 120.200 -0.216 0.000 2.430 475 E HA 0.395 4.745 4.350 0.000 0.000 0.279 475 E C -1.009 175.468 176.600 -0.206 0.000 1.003 475 E CA -0.989 55.308 56.400 -0.171 0.000 0.801 475 E CB 1.276 30.964 29.700 -0.020 0.000 1.313 475 E HN 0.204 nan 8.360 nan 0.000 0.459 476 W N 1.545 122.878 121.300 0.054 0.000 2.332 476 W HA 0.375 5.035 4.660 -0.000 0.000 0.306 476 W C -0.362 176.323 176.519 0.277 0.000 1.149 476 W CA -0.449 56.960 57.345 0.106 0.000 1.271 476 W CB 0.963 30.355 29.460 -0.113 0.000 1.243 476 W HN 0.046 nan 8.180 nan 0.000 0.459 477 V N 5.537 125.825 119.914 0.624 0.000 2.555 477 V HA 0.323 4.443 4.120 0.000 0.000 0.302 477 V C 0.222 176.579 176.094 0.439 0.000 1.038 477 V CA -1.373 61.222 62.300 0.492 0.000 0.887 477 V CB 1.269 33.331 31.823 0.399 0.000 0.991 477 V HN 0.328 nan 8.190 nan 0.000 0.434 478 L N 3.291 124.589 121.223 0.125 0.000 2.543 478 L HA -0.012 4.328 4.340 0.000 0.000 0.285 478 L C 1.461 178.369 176.870 0.062 0.000 1.236 478 L CA 0.069 54.775 54.840 -0.224 0.000 0.871 478 L CB 0.164 42.068 42.059 -0.260 0.000 1.121 478 L HN 0.640 nan 8.230 nan 0.000 0.501 479 L N 1.871 123.099 121.223 0.007 0.000 2.141 479 L HA -0.132 4.208 4.340 0.000 0.000 0.209 479 L C 2.344 179.303 176.870 0.147 0.000 1.094 479 L CA 1.559 56.492 54.840 0.155 0.000 0.763 479 L CB -0.426 41.670 42.059 0.061 0.000 0.908 479 L HN 0.762 nan 8.230 nan 0.000 0.437 480 S N -0.483 115.220 115.700 0.006 0.000 2.372 480 S HA -0.266 4.204 4.470 0.000 0.000 0.227 480 S C 1.782 176.337 174.600 -0.075 0.000 1.044 480 S CA 1.985 60.166 58.200 -0.032 0.000 1.050 480 S CB -1.105 62.052 63.200 -0.072 0.000 0.901 480 S HN 0.775 nan 8.310 nan 0.000 0.447 481 T N -0.795 113.638 114.554 -0.201 0.000 3.052 481 T HA -0.011 4.339 4.350 0.000 0.000 0.270 481 T C 0.905 175.211 174.700 -0.657 0.000 1.147 481 T CA 0.921 62.739 62.100 -0.470 0.000 1.089 481 T CB -0.523 67.954 68.868 -0.652 0.000 0.875 481 T HN 0.439 nan 8.240 nan 0.000 0.541 482 F N -0.292 119.655 119.950 -0.005 0.000 2.767 482 F HA 0.518 5.045 4.527 0.000 0.000 0.323 482 F C 0.837 176.636 175.800 -0.002 0.000 1.091 482 F CA -0.952 57.048 58.000 0.000 0.000 1.192 482 F CB 0.152 39.157 39.000 0.007 0.000 1.056 482 F HN 0.057 nan 8.300 nan 0.000 0.571 483 L N 0.000 121.297 121.223 0.124 0.000 2.949 483 L HA 0.000 4.340 4.340 0.000 0.000 0.249 483 L CA 0.000 54.884 54.840 0.073 0.000 0.813 483 L CB 0.000 42.088 42.059 0.049 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502