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 1tq3_1_A DATA FIRST_RESID 306 DATA SEQUENCE DIPREPRRIV IHRGSTGLGF NIVGGEDGEG IFISFILAGG PADLSGELRK DATA SEQUENCE GDQILSVNGV DLRNASHEQA AIALKNAGQT VTIIAQYKPE EYSRFEANSR DATA SEQUENCE VDSSGRIVTD 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 306 D HA 0.000 nan 4.640 nan 0.000 0.175 306 D C 0.000 176.300 176.300 -0.000 0.000 2.045 306 D CA 0.000 54.007 54.000 0.012 0.000 0.868 306 D CB 0.000 40.813 40.800 0.021 0.000 0.688 307 I N 2.226 122.798 120.570 0.003 0.000 2.396 307 I HA 0.377 4.548 4.170 0.000 0.000 0.289 307 I C -1.879 174.246 176.117 0.013 0.000 1.056 307 I CA -1.606 59.655 61.300 -0.065 0.000 1.365 307 I CB 1.365 39.223 38.000 -0.237 0.000 1.407 307 I HN 0.286 nan 8.210 nan 0.000 0.509 308 P HA 0.037 nan 4.420 nan 0.000 0.264 308 P C -0.006 177.341 177.300 0.079 0.000 1.183 308 P CA -0.116 62.997 63.100 0.022 0.000 0.763 308 P CB 0.494 32.190 31.700 -0.008 0.000 0.807 309 R N 0.621 121.176 120.500 0.091 0.000 2.397 309 R HA 0.151 4.491 4.340 0.000 0.000 0.241 309 R C 0.045 176.392 176.300 0.078 0.000 0.914 309 R CA 0.034 56.206 56.100 0.120 0.000 1.071 309 R CB 0.023 30.386 30.300 0.104 0.000 1.116 309 R HN 0.538 nan 8.270 nan 0.000 0.524 310 E N 1.487 121.717 120.200 0.050 0.000 2.349 310 E HA 0.223 4.573 4.350 0.000 0.000 0.265 310 E C -2.364 174.252 176.600 0.027 0.000 1.064 310 E CA -2.070 54.349 56.400 0.031 0.000 0.886 310 E CB -0.047 29.664 29.700 0.018 0.000 1.036 310 E HN -0.107 nan 8.360 nan 0.000 0.413 311 P HA 0.152 nan 4.420 nan 0.000 0.269 311 P C -0.915 176.382 177.300 -0.004 0.000 1.215 311 P CA -0.069 63.034 63.100 0.005 0.000 0.780 311 P CB 0.611 32.309 31.700 -0.003 0.000 0.898 312 R N 0.806 121.298 120.500 -0.014 0.000 2.807 312 R HA 0.559 4.899 4.340 0.000 0.000 0.276 312 R C -0.219 176.062 176.300 -0.032 0.000 0.979 312 R CA -0.861 55.225 56.100 -0.023 0.000 0.928 312 R CB 1.928 32.209 30.300 -0.031 0.000 1.191 312 R HN 0.333 nan 8.270 nan 0.000 0.471 313 R N 1.997 122.478 120.500 -0.031 0.000 2.312 313 R HA 0.487 4.827 4.340 0.000 0.000 0.311 313 R C -1.015 175.259 176.300 -0.043 0.000 1.004 313 R CA -0.460 55.618 56.100 -0.036 0.000 0.902 313 R CB 0.626 30.910 30.300 -0.027 0.000 1.073 313 R HN 0.502 nan 8.270 nan 0.000 0.457 314 I N 4.294 124.829 120.570 -0.057 0.000 2.466 314 I HA 0.244 4.414 4.170 0.000 0.000 0.289 314 I C -0.731 175.338 176.117 -0.079 0.000 1.026 314 I CA -0.732 60.528 61.300 -0.068 0.000 1.078 314 I CB 2.250 40.196 38.000 -0.089 0.000 1.249 314 I HN 0.239 nan 8.210 nan 0.000 0.429 315 V N 6.621 126.483 119.914 -0.087 0.000 2.394 315 V HA 0.512 4.632 4.120 0.000 0.000 0.282 315 V C 0.131 176.081 176.094 -0.241 0.000 1.031 315 V CA -0.508 61.699 62.300 -0.156 0.000 0.881 315 V CB 1.214 32.956 31.823 -0.135 0.000 0.982 315 V HN 0.469 nan 8.190 nan 0.000 0.451 316 I N 3.990 124.392 120.570 -0.281 0.000 2.562 316 I HA 0.469 4.639 4.170 0.000 0.000 0.301 316 I C -0.447 175.388 176.117 -0.470 0.000 1.003 316 I CA -0.734 60.411 61.300 -0.258 0.000 1.127 316 I CB 1.806 39.770 38.000 -0.059 0.000 1.304 316 I HN 0.572 nan 8.210 nan 0.000 0.446 317 H N 5.525 124.612 119.070 0.029 0.000 2.623 317 H HA 0.250 4.806 4.556 0.000 0.000 0.299 317 H C 0.731 176.076 175.328 0.028 0.000 1.052 317 H CA -0.326 55.736 56.048 0.023 0.000 1.231 317 H CB 1.422 31.192 29.762 0.015 0.000 1.389 317 H HN 0.588 nan 8.280 nan 0.000 0.469 318 R N 2.877 123.427 120.500 0.083 0.000 2.091 318 R HA -0.155 4.185 4.340 0.000 0.000 0.238 318 R C 1.376 177.714 176.300 0.063 0.000 1.136 318 R CA 1.319 57.455 56.100 0.060 0.000 0.959 318 R CB -0.196 30.125 30.300 0.034 0.000 0.856 318 R HN 0.935 nan 8.270 nan 0.000 0.437 319 G N -0.361 108.482 108.800 0.073 0.000 2.700 319 G HA2 -0.498 3.463 3.960 0.000 0.000 0.350 319 G HA3 -0.498 3.463 3.960 0.000 0.000 0.350 319 G C 0.624 175.543 174.900 0.032 0.000 1.250 319 G CA 1.378 46.508 45.100 0.049 0.000 0.978 319 G HN 0.584 nan 8.290 nan 0.000 0.551 320 S N -0.393 115.323 115.700 0.026 0.000 2.568 320 S HA 0.523 4.993 4.470 0.000 0.000 0.232 320 S C 0.633 175.243 174.600 0.016 0.000 0.975 320 S CA 1.186 59.397 58.200 0.018 0.000 0.949 320 S CB 0.197 63.406 63.200 0.015 0.000 0.829 320 S HN 1.283 nan 8.310 nan 0.000 0.479 321 T N -0.604 113.962 114.554 0.020 0.000 2.645 321 T HA 0.666 5.016 4.350 0.000 0.000 0.273 321 T C 0.687 175.391 174.700 0.006 0.000 0.960 321 T CA 0.058 62.167 62.100 0.015 0.000 1.051 321 T CB 0.832 69.715 68.868 0.024 0.000 1.366 321 T HN 0.384 nan 8.240 nan 0.000 0.536 322 G N 0.305 109.102 108.800 -0.003 0.000 2.661 322 G HA2 0.262 4.223 3.960 0.000 0.000 0.272 322 G HA3 0.262 4.223 3.960 0.000 0.000 0.272 322 G C 0.879 175.768 174.900 -0.018 0.000 1.296 322 G CA -0.273 44.809 45.100 -0.029 0.000 0.998 322 G HN 0.721 nan 8.290 nan 0.000 0.553 323 L N 0.460 121.643 121.223 -0.066 0.000 2.552 323 L HA 0.182 4.522 4.340 0.000 0.000 0.227 323 L C 2.090 179.018 176.870 0.097 0.000 1.146 323 L CA 0.744 55.590 54.840 0.009 0.000 0.858 323 L CB -0.361 41.687 42.059 -0.020 0.000 0.969 323 L HN 0.944 nan 8.230 nan 0.000 0.451 324 G N 0.871 109.695 108.800 0.039 0.000 2.160 324 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 324 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 324 G C -0.041 175.018 174.900 0.265 0.000 1.022 324 G CA 0.331 45.513 45.100 0.137 0.000 0.741 324 G HN 0.412 nan 8.290 nan 0.000 0.508 325 F N -1.719 118.294 119.950 0.106 0.000 2.645 325 F HA 0.798 5.326 4.527 0.000 0.000 0.310 325 F C -0.687 175.218 175.800 0.174 0.000 1.102 325 F CA -1.919 56.169 58.000 0.147 0.000 0.952 325 F CB 0.858 39.896 39.000 0.064 0.000 1.326 325 F HN -0.052 nan 8.300 nan 0.000 0.456 326 N N 1.855 120.792 118.700 0.395 0.000 2.443 326 N HA 0.695 5.435 4.740 0.000 0.000 0.293 326 N C -1.069 174.644 175.510 0.339 0.000 1.159 326 N CA -0.523 52.672 53.050 0.241 0.000 0.904 326 N CB 2.460 41.070 38.487 0.205 0.000 1.214 326 N HN 0.875 nan 8.380 nan 0.000 0.513 327 I N -2.182 118.533 120.570 0.243 0.000 2.689 327 I HA 0.772 4.942 4.170 0.000 0.000 0.299 327 I C -0.192 176.107 176.117 0.302 0.000 1.059 327 I CA -1.111 60.337 61.300 0.247 0.000 1.055 327 I CB 1.995 40.054 38.000 0.100 0.000 1.243 327 I HN 0.239 nan 8.210 nan 0.000 0.425 328 V N 1.769 121.821 119.914 0.230 0.000 3.102 328 V HA 1.091 5.211 4.120 0.000 0.000 0.312 328 V C 0.215 176.285 176.094 -0.040 0.000 1.135 328 V CA 0.283 62.650 62.300 0.112 0.000 1.022 328 V CB 0.828 32.641 31.823 -0.017 0.000 1.056 328 V HN 1.763 nan 8.190 nan 0.000 0.436 329 G N 0.662 109.348 108.800 -0.191 0.000 2.451 329 G HA2 0.424 4.384 3.960 0.000 0.000 0.208 329 G HA3 0.424 4.384 3.960 0.000 0.000 0.208 329 G C 0.986 175.939 174.900 0.089 0.000 1.248 329 G CA 0.738 45.705 45.100 -0.223 0.000 0.989 329 G HN 2.788 nan 8.290 nan 0.000 0.559 330 G N -1.645 107.234 108.800 0.131 0.000 2.194 330 G HA2 -0.112 3.848 3.960 0.000 0.000 0.236 330 G HA3 -0.112 3.848 3.960 0.000 0.000 0.236 330 G C 0.180 175.155 174.900 0.125 0.000 0.987 330 G CA 1.174 46.349 45.100 0.126 0.000 0.635 330 G HN 1.364 nan 8.290 nan 0.000 0.520 331 E N 1.893 122.182 120.200 0.149 0.000 2.166 331 E HA 0.396 4.746 4.350 0.000 0.000 0.279 331 E C 0.261 176.933 176.600 0.120 0.000 1.095 331 E CA 0.039 56.513 56.400 0.123 0.000 0.888 331 E CB 0.487 30.262 29.700 0.126 0.000 1.041 331 E HN 0.351 nan 8.360 nan 0.000 0.414 332 D N 2.450 122.901 120.400 0.085 0.000 2.775 332 D HA -0.151 4.490 4.640 0.000 0.000 0.235 332 D C 0.765 177.111 176.300 0.077 0.000 1.120 332 D CA 1.189 55.230 54.000 0.069 0.000 0.708 332 D CB -1.381 39.456 40.800 0.061 0.000 1.084 332 D HN 0.877 nan 8.370 nan 0.000 0.434 333 G N 0.579 109.426 108.800 0.079 0.000 2.296 333 G HA2 -0.390 3.570 3.960 0.000 0.000 0.282 333 G HA3 -0.390 3.570 3.960 0.000 0.000 0.282 333 G C 0.971 175.944 174.900 0.122 0.000 1.014 333 G CA 1.074 46.222 45.100 0.080 0.000 0.812 333 G HN 0.701 nan 8.290 nan 0.000 0.508 334 E N -0.206 120.102 120.200 0.180 0.000 2.472 334 E HA 0.316 4.666 4.350 0.000 0.000 0.200 334 E C 1.411 178.227 176.600 0.361 0.000 1.046 334 E CA 0.354 56.928 56.400 0.290 0.000 0.871 334 E CB -0.149 29.797 29.700 0.411 0.000 0.806 334 E HN 1.899 nan 8.360 nan 0.000 0.533 335 G N 0.731 109.642 108.800 0.184 0.000 2.746 335 G HA2 -0.170 3.790 3.960 0.000 0.000 0.685 335 G HA3 -0.170 3.790 3.960 0.000 0.000 0.685 335 G C -0.828 174.045 174.900 -0.045 0.000 1.350 335 G CA -0.352 44.755 45.100 0.012 0.000 0.837 335 G HN 0.200 nan 8.290 nan 0.000 0.564 336 I N 0.195 120.567 120.570 -0.331 0.000 2.436 336 I HA 0.666 4.836 4.170 0.000 0.000 0.289 336 I C -0.579 175.328 176.117 -0.350 0.000 1.010 336 I CA -0.619 60.576 61.300 -0.175 0.000 1.098 336 I CB 1.530 39.458 38.000 -0.120 0.000 1.266 336 I HN 0.394 nan 8.210 nan 0.000 0.434 337 F N 5.834 125.781 119.950 -0.005 0.000 2.576 337 F HA 0.531 5.059 4.527 0.000 0.000 0.313 337 F C 0.051 175.917 175.800 0.111 0.000 1.078 337 F CA -0.673 57.369 58.000 0.069 0.000 0.921 337 F CB 1.729 40.837 39.000 0.180 0.000 1.232 337 F HN 0.131 nan 8.300 nan 0.000 0.459 338 I N 1.994 122.712 120.570 0.247 0.000 2.471 338 I HA 0.095 4.265 4.170 0.000 0.000 0.286 338 I C 0.873 177.097 176.117 0.177 0.000 1.079 338 I CA 0.266 61.679 61.300 0.188 0.000 1.398 338 I CB 1.205 39.197 38.000 -0.014 0.000 1.403 338 I HN 0.786 nan 8.210 nan 0.000 0.530 339 S N 6.231 122.105 115.700 0.291 0.000 2.505 339 S HA 0.216 4.686 4.470 0.000 0.000 0.216 339 S C -0.001 174.797 174.600 0.331 0.000 1.018 339 S CA -0.237 58.173 58.200 0.351 0.000 0.911 339 S CB 0.374 63.817 63.200 0.405 0.000 0.818 339 S HN 0.541 nan 8.310 nan 0.000 0.497 340 F N 0.486 120.515 119.950 0.133 0.000 2.652 340 F HA 0.589 5.116 4.527 0.000 0.000 0.320 340 F C -2.367 173.513 175.800 0.133 0.000 1.115 340 F CA -1.095 56.972 58.000 0.112 0.000 1.053 340 F CB 1.040 40.106 39.000 0.111 0.000 1.297 340 F HN 0.006 nan 8.300 nan 0.000 0.471 341 I N 6.817 127.001 120.570 -0.643 0.000 2.418 341 I HA 0.324 4.494 4.170 0.000 0.000 0.287 341 I C -1.113 174.571 176.117 -0.721 0.000 1.008 341 I CA -1.119 59.957 61.300 -0.373 0.000 1.104 341 I CB 1.795 39.674 38.000 -0.202 0.000 1.264 341 I HN 0.505 nan 8.210 nan 0.000 0.438 342 L N 6.792 127.846 121.223 -0.281 0.000 2.418 342 L HA 0.417 4.757 4.340 0.000 0.000 0.274 342 L C 0.715 177.546 176.870 -0.066 0.000 1.135 342 L CA 0.245 55.035 54.840 -0.084 0.000 0.870 342 L CB 0.782 42.976 42.059 0.224 0.000 1.154 342 L HN 0.724 nan 8.230 nan 0.000 0.462 343 A N 4.325 127.099 122.820 -0.077 0.000 2.566 343 A HA 0.414 4.734 4.320 0.000 0.000 0.245 343 A C 1.435 179.023 177.584 0.006 0.000 1.056 343 A CA 0.603 52.619 52.037 -0.035 0.000 0.757 343 A CB -0.845 18.144 19.000 -0.018 0.000 0.979 343 A HN 1.878 nan 8.150 nan 0.000 0.508 344 G N 1.692 110.494 108.800 0.003 0.000 2.199 344 G HA2 -0.022 3.938 3.960 0.000 0.000 0.254 344 G HA3 -0.022 3.938 3.960 0.000 0.000 0.254 344 G C 0.945 175.862 174.900 0.028 0.000 0.982 344 G CA 0.549 45.658 45.100 0.016 0.000 0.632 344 G HN 1.968 nan 8.290 nan 0.000 0.529 345 G N 0.166 108.987 108.800 0.036 0.000 2.562 345 G HA2 0.579 4.539 3.960 0.000 0.000 0.275 345 G HA3 0.579 4.539 3.960 0.000 0.000 0.275 345 G C -0.484 174.452 174.900 0.060 0.000 1.196 345 G CA -0.262 44.872 45.100 0.056 0.000 0.908 345 G HN 0.081 nan 8.290 nan 0.000 0.524 346 P HA -0.219 nan 4.420 nan 0.000 0.216 346 P C 2.158 179.506 177.300 0.080 0.000 1.157 346 P CA 2.474 65.624 63.100 0.083 0.000 0.880 346 P CB 0.108 31.863 31.700 0.092 0.000 0.791 347 A N -0.289 122.602 122.820 0.118 0.000 1.865 347 A HA -0.290 4.030 4.320 0.000 0.000 0.217 347 A C 2.277 179.860 177.584 -0.002 0.000 1.191 347 A CA 2.451 54.526 52.037 0.065 0.000 0.623 347 A CB -1.755 17.332 19.000 0.145 0.000 0.826 347 A HN 0.154 nan 8.150 nan 0.000 0.444 348 D N -0.047 120.355 120.400 0.003 0.000 2.106 348 D HA -0.158 4.482 4.640 0.000 0.000 0.191 348 D C 1.837 178.129 176.300 -0.014 0.000 0.997 348 D CA 1.509 55.494 54.000 -0.025 0.000 0.834 348 D CB -0.324 40.459 40.800 -0.029 0.000 0.956 348 D HN 0.420 nan 8.370 nan 0.000 0.448 349 L N 0.394 121.623 121.223 0.010 0.000 2.127 349 L HA -0.192 4.148 4.340 0.000 0.000 0.211 349 L C 2.590 179.471 176.870 0.018 0.000 1.089 349 L CA 1.359 56.209 54.840 0.018 0.000 0.757 349 L CB -0.740 41.343 42.059 0.040 0.000 0.899 349 L HN 0.158 nan 8.230 nan 0.000 0.434 350 S N -0.200 115.507 115.700 0.012 0.000 2.382 350 S HA -0.100 4.370 4.470 0.000 0.000 0.228 350 S C 1.774 176.362 174.600 -0.020 0.000 1.027 350 S CA 0.935 59.135 58.200 -0.000 0.000 0.991 350 S CB -0.402 62.783 63.200 -0.024 0.000 0.823 350 S HN 0.573 nan 8.310 nan 0.000 0.469 351 G N 0.709 109.487 108.800 -0.036 0.000 2.162 351 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 351 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 351 G C 0.445 175.305 174.900 -0.067 0.000 0.976 351 G CA 0.538 45.609 45.100 -0.048 0.000 0.655 351 G HN 0.628 nan 8.290 nan 0.000 0.533 352 E N -0.954 119.200 120.200 -0.077 0.000 2.539 352 E HA 0.368 4.718 4.350 0.000 0.000 0.215 352 E C 0.876 177.406 176.600 -0.117 0.000 0.965 352 E CA -0.232 56.114 56.400 -0.089 0.000 1.019 352 E CB 0.700 30.356 29.700 -0.073 0.000 1.059 352 E HN 0.476 nan 8.360 nan 0.000 0.496 353 L N 2.006 123.147 121.223 -0.137 0.000 2.344 353 L HA 0.543 4.883 4.340 0.000 0.000 0.272 353 L C -0.056 176.718 176.870 -0.160 0.000 1.035 353 L CA -0.792 53.944 54.840 -0.174 0.000 0.807 353 L CB 1.304 43.214 42.059 -0.248 0.000 1.237 353 L HN -0.006 nan 8.230 nan 0.000 0.442 354 R N 0.997 121.410 120.500 -0.144 0.000 2.740 354 R HA 0.413 4.753 4.340 0.000 0.000 0.273 354 R C -1.075 175.172 176.300 -0.088 0.000 0.998 354 R CA -1.122 54.902 56.100 -0.128 0.000 0.900 354 R CB 1.565 31.769 30.300 -0.161 0.000 1.223 354 R HN 0.336 nan 8.270 nan 0.000 0.466 355 K N 0.611 120.944 120.400 -0.111 0.000 2.543 355 K HA -0.058 4.262 4.320 0.000 0.000 0.279 355 K C 0.627 177.104 176.600 -0.205 0.000 1.001 355 K CA 2.191 58.367 56.287 -0.185 0.000 1.088 355 K CB -0.075 32.312 32.500 -0.188 0.000 0.863 355 K HN 0.909 nan 8.250 nan 0.000 0.488 356 G N 3.114 111.641 108.800 -0.456 0.000 2.195 356 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 356 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 356 G C -0.347 174.662 174.900 0.181 0.000 0.984 356 G CA 0.207 45.178 45.100 -0.213 0.000 0.633 356 G HN 0.729 nan 8.290 nan 0.000 0.525 357 D N 0.864 121.376 120.400 0.187 0.000 2.350 357 D HA 0.377 5.017 4.640 0.000 0.000 0.249 357 D C 0.565 176.933 176.300 0.113 0.000 1.119 357 D CA 0.187 54.289 54.000 0.169 0.000 0.886 357 D CB 1.021 41.843 40.800 0.036 0.000 1.195 357 D HN 0.474 nan 8.370 nan 0.000 0.437 358 Q N 1.819 121.608 119.800 -0.018 0.000 2.261 358 Q HA 0.314 4.654 4.340 0.000 0.000 0.252 358 Q C -0.402 175.449 176.000 -0.248 0.000 0.915 358 Q CA -0.567 54.992 55.803 -0.406 0.000 0.915 358 Q CB 0.874 29.285 28.738 -0.545 0.000 1.204 358 Q HN 0.446 nan 8.270 nan 0.000 0.421 359 I N 6.362 126.780 120.570 -0.254 0.000 2.308 359 I HA -0.030 4.140 4.170 0.000 0.000 0.293 359 I C 0.886 176.918 176.117 -0.142 0.000 1.078 359 I CA -0.041 61.167 61.300 -0.154 0.000 1.292 359 I CB 0.604 38.545 38.000 -0.098 0.000 1.423 359 I HN 0.723 nan 8.210 nan 0.000 0.493 360 L N 4.821 125.980 121.223 -0.107 0.000 2.179 360 L HA -0.001 4.339 4.340 0.000 0.000 0.208 360 L C 0.825 177.660 176.870 -0.058 0.000 1.096 360 L CA 0.656 55.447 54.840 -0.082 0.000 0.779 360 L CB -0.395 41.628 42.059 -0.061 0.000 0.922 360 L HN 0.739 nan 8.230 nan 0.000 0.443 361 S N -2.205 113.464 115.700 -0.051 0.000 2.611 361 S HA 0.620 5.090 4.470 0.000 0.000 0.268 361 S C -0.973 173.610 174.600 -0.028 0.000 1.156 361 S CA -0.852 57.326 58.200 -0.036 0.000 0.817 361 S CB 2.543 65.726 63.200 -0.028 0.000 1.122 361 S HN -0.235 nan 8.310 nan 0.000 0.466 362 V N 1.782 121.684 119.914 -0.019 0.000 2.567 362 V HA 0.516 4.636 4.120 0.000 0.000 0.298 362 V C -0.116 175.971 176.094 -0.012 0.000 1.047 362 V CA -0.632 61.662 62.300 -0.010 0.000 0.880 362 V CB 0.765 32.588 31.823 0.000 0.000 1.009 362 V HN 1.112 nan 8.190 nan 0.000 0.429 363 N N 3.950 122.642 118.700 -0.013 0.000 2.725 363 N HA -0.238 4.502 4.740 0.000 0.000 0.251 363 N C 1.209 176.712 175.510 -0.012 0.000 1.031 363 N CA 0.548 53.590 53.050 -0.013 0.000 0.720 363 N CB -0.526 37.956 38.487 -0.009 0.000 0.930 363 N HN 1.416 nan 8.380 nan 0.000 0.543 364 G N -1.647 107.145 108.800 -0.014 0.000 2.205 364 G HA2 -0.370 3.591 3.960 0.000 0.000 0.269 364 G HA3 -0.370 3.591 3.960 0.000 0.000 0.269 364 G C 0.257 175.149 174.900 -0.013 0.000 0.977 364 G CA 0.552 45.644 45.100 -0.013 0.000 0.652 364 G HN 0.419 nan 8.290 nan 0.000 0.539 365 V N 1.589 121.495 119.914 -0.013 0.000 2.427 365 V HA 0.321 4.441 4.120 0.000 0.000 0.268 365 V C 0.652 176.736 176.094 -0.017 0.000 1.046 365 V CA -0.408 61.884 62.300 -0.013 0.000 0.970 365 V CB 1.445 33.261 31.823 -0.012 0.000 1.001 365 V HN 0.401 nan 8.190 nan 0.000 0.476 366 D N 4.534 124.925 120.400 -0.016 0.000 2.472 366 D HA 0.021 4.661 4.640 0.000 0.000 0.248 366 D C 0.505 176.792 176.300 -0.022 0.000 1.174 366 D CA 0.542 54.530 54.000 -0.019 0.000 0.883 366 D CB 0.766 41.557 40.800 -0.014 0.000 1.149 366 D HN 0.455 nan 8.370 nan 0.000 0.488 367 L N 3.755 124.958 121.223 -0.032 0.000 2.858 367 L HA 0.204 4.544 4.340 0.000 0.000 0.251 367 L C 1.862 178.703 176.870 -0.048 0.000 1.149 367 L CA -0.167 54.649 54.840 -0.039 0.000 0.955 367 L CB 0.161 42.190 42.059 -0.049 0.000 1.289 367 L HN 0.346 nan 8.230 nan 0.000 0.542 368 R N 0.465 120.939 120.500 -0.044 0.000 2.303 368 R HA -0.054 4.286 4.340 0.000 0.000 0.225 368 R C 0.587 176.872 176.300 -0.026 0.000 1.114 368 R CA 0.868 56.939 56.100 -0.049 0.000 1.007 368 R CB -0.004 30.276 30.300 -0.033 0.000 0.861 368 R HN 0.337 nan 8.270 nan 0.000 0.471 369 N N -0.772 117.921 118.700 -0.013 0.000 2.390 369 N HA 0.135 4.875 4.740 0.000 0.000 0.259 369 N C -1.087 174.430 175.510 0.011 0.000 1.395 369 N CA -0.040 53.015 53.050 0.009 0.000 0.852 369 N CB 1.492 39.987 38.487 0.014 0.000 1.371 369 N HN 0.043 nan 8.380 nan 0.000 0.491 370 A N 1.015 123.835 122.820 -0.000 0.000 2.287 370 A HA 0.545 4.866 4.320 0.000 0.000 0.273 370 A C 0.923 178.521 177.584 0.023 0.000 1.091 370 A CA -0.230 51.809 52.037 0.004 0.000 0.817 370 A CB 0.442 19.433 19.000 -0.014 0.000 1.069 370 A HN 0.238 nan 8.150 nan 0.000 0.492 371 S N -0.571 115.147 115.700 0.031 0.000 2.589 371 S HA 0.099 4.569 4.470 0.000 0.000 0.265 371 S C 0.927 175.566 174.600 0.065 0.000 1.342 371 S CA 0.763 58.999 58.200 0.060 0.000 1.005 371 S CB 0.141 63.375 63.200 0.058 0.000 0.909 371 S HN 0.912 nan 8.310 nan 0.000 0.555 372 H N 0.360 119.437 119.070 0.012 0.000 2.319 372 H HA -0.117 4.439 4.556 0.000 0.000 0.299 372 H C 2.075 177.403 175.328 0.001 0.000 1.092 372 H CA 2.294 58.346 56.048 0.006 0.000 1.302 372 H CB -0.140 29.626 29.762 0.006 0.000 1.373 372 H HN 0.853 nan 8.280 nan 0.000 0.497 373 E N -0.409 119.884 120.200 0.155 0.000 2.097 373 E HA -0.231 4.119 4.350 0.000 0.000 0.196 373 E C 1.978 178.581 176.600 0.006 0.000 1.000 373 E CA 1.269 57.718 56.400 0.083 0.000 0.804 373 E CB 0.116 29.860 29.700 0.073 0.000 0.740 373 E HN 0.582 nan 8.360 nan 0.000 0.454 374 Q N -0.624 119.175 119.800 -0.001 0.000 2.245 374 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 374 Q C 1.941 177.913 176.000 -0.046 0.000 0.955 374 Q CA 0.923 56.715 55.803 -0.018 0.000 0.870 374 Q CB -0.041 28.693 28.738 -0.007 0.000 0.945 374 Q HN 0.283 nan 8.270 nan 0.000 0.461 375 A N 1.081 123.853 122.820 -0.080 0.000 1.877 375 A HA -0.128 4.192 4.320 0.000 0.000 0.216 375 A C 2.293 179.805 177.584 -0.120 0.000 1.186 375 A CA 1.994 53.967 52.037 -0.105 0.000 0.620 375 A CB -0.709 18.196 19.000 -0.159 0.000 0.822 375 A HN 0.352 nan 8.150 nan 0.000 0.443 376 A N -0.691 122.027 122.820 -0.170 0.000 1.972 376 A HA -0.043 4.277 4.320 0.000 0.000 0.219 376 A C 2.083 179.617 177.584 -0.082 0.000 1.169 376 A CA 1.559 53.508 52.037 -0.148 0.000 0.635 376 A CB -0.525 18.393 19.000 -0.137 0.000 0.810 376 A HN 0.482 nan 8.150 nan 0.000 0.446 377 I N -0.596 119.941 120.570 -0.055 0.000 2.406 377 I HA -0.162 4.008 4.170 0.000 0.000 0.249 377 I C 2.851 178.948 176.117 -0.033 0.000 1.122 377 I CA 0.906 62.185 61.300 -0.035 0.000 1.431 377 I CB -0.127 37.860 38.000 -0.021 0.000 1.087 377 I HN 0.319 nan 8.210 nan 0.000 0.424 378 A N 0.418 123.217 122.820 -0.035 0.000 1.902 378 A HA -0.169 4.151 4.320 0.000 0.000 0.217 378 A C 2.287 179.856 177.584 -0.025 0.000 1.181 378 A CA 1.498 53.519 52.037 -0.026 0.000 0.623 378 A CB -0.736 18.250 19.000 -0.024 0.000 0.818 378 A HN 0.375 nan 8.150 nan 0.000 0.443 379 L N -1.099 120.102 121.223 -0.038 0.000 2.049 379 L HA -0.115 4.225 4.340 0.000 0.000 0.203 379 L C 2.615 179.457 176.870 -0.046 0.000 1.074 379 L CA 1.732 56.550 54.840 -0.038 0.000 0.749 379 L CB -0.355 41.659 42.059 -0.076 0.000 0.907 379 L HN 0.444 nan 8.230 nan 0.000 0.439 380 K N 0.115 120.481 120.400 -0.058 0.000 2.160 380 K HA -0.176 4.144 4.320 0.000 0.000 0.206 380 K C 1.049 177.633 176.600 -0.027 0.000 1.047 380 K CA 1.507 57.767 56.287 -0.045 0.000 0.930 380 K CB 0.106 32.580 32.500 -0.044 0.000 0.720 380 K HN 0.297 nan 8.250 nan 0.000 0.450 381 N N -0.397 118.290 118.700 -0.022 0.000 2.214 381 N HA 0.089 4.829 4.740 0.000 0.000 0.214 381 N C 0.311 175.815 175.510 -0.010 0.000 1.132 381 N CA 0.405 53.447 53.050 -0.014 0.000 0.856 381 N CB 1.188 39.667 38.487 -0.012 0.000 1.020 381 N HN 0.179 nan 8.380 nan 0.000 0.509 382 A N 0.345 123.159 122.820 -0.010 0.000 2.208 382 A HA 0.450 4.770 4.320 0.000 0.000 0.209 382 A C 1.427 179.009 177.584 -0.002 0.000 1.161 382 A CA 0.755 52.789 52.037 -0.006 0.000 0.782 382 A CB -0.292 18.706 19.000 -0.004 0.000 0.816 382 A HN 0.348 nan 8.150 nan 0.000 0.477 383 G N -0.973 107.826 108.800 -0.001 0.000 2.512 383 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 383 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 383 G C 0.637 175.543 174.900 0.011 0.000 1.199 383 G CA 0.320 45.423 45.100 0.005 0.000 0.941 383 G HN 0.195 nan 8.290 nan 0.000 0.569 384 Q N -0.144 119.669 119.800 0.022 0.000 2.259 384 Q HA 0.183 4.524 4.340 0.000 0.000 0.201 384 Q C 1.113 177.144 176.000 0.051 0.000 0.938 384 Q CA 1.652 57.480 55.803 0.041 0.000 0.872 384 Q CB 0.141 28.910 28.738 0.052 0.000 0.971 384 Q HN 0.574 nan 8.270 nan 0.000 0.494 385 T N 1.084 115.658 114.554 0.032 0.000 2.770 385 T HA 0.499 4.849 4.350 0.000 0.000 0.283 385 T C -0.706 173.964 174.700 -0.051 0.000 0.988 385 T CA -0.298 61.794 62.100 -0.013 0.000 0.957 385 T CB 1.925 70.822 68.868 0.049 0.000 0.930 385 T HN -0.246 nan 8.240 nan 0.000 0.443 386 V N 4.352 124.204 119.914 -0.103 0.000 2.407 386 V HA 0.507 4.628 4.120 0.000 0.000 0.291 386 V C 0.332 176.381 176.094 -0.074 0.000 1.018 386 V CA -0.984 61.282 62.300 -0.056 0.000 0.842 386 V CB 1.732 33.544 31.823 -0.020 0.000 0.996 386 V HN 1.051 nan 8.190 nan 0.000 0.426 387 T N 3.693 118.218 114.554 -0.048 0.000 2.749 387 T HA 0.812 5.162 4.350 0.000 0.000 0.287 387 T C -0.582 174.095 174.700 -0.038 0.000 0.970 387 T CA -0.411 61.659 62.100 -0.049 0.000 0.980 387 T CB 1.135 69.981 68.868 -0.037 0.000 0.924 387 T HN 0.346 nan 8.240 nan 0.000 0.456 388 I N 3.489 124.029 120.570 -0.050 0.000 2.509 388 I HA 0.429 4.599 4.170 0.000 0.000 0.293 388 I C -0.560 175.522 176.117 -0.057 0.000 1.020 388 I CA -1.395 59.874 61.300 -0.053 0.000 1.088 388 I CB 1.974 39.927 38.000 -0.078 0.000 1.267 388 I HN 0.489 nan 8.210 nan 0.000 0.430 389 I N 5.111 125.649 120.570 -0.052 0.000 2.339 389 I HA 0.579 4.749 4.170 0.000 0.000 0.290 389 I C 0.237 176.317 176.117 -0.061 0.000 0.994 389 I CA -0.309 60.962 61.300 -0.049 0.000 1.191 389 I CB 1.108 39.085 38.000 -0.037 0.000 1.343 389 I HN 0.555 nan 8.210 nan 0.000 0.458 390 A N 6.291 129.075 122.820 -0.060 0.000 2.384 390 A HA 0.825 5.145 4.320 0.000 0.000 0.312 390 A C -0.704 176.865 177.584 -0.026 0.000 1.113 390 A CA -0.566 51.432 52.037 -0.065 0.000 0.779 390 A CB 2.349 21.299 19.000 -0.084 0.000 1.307 390 A HN 0.713 nan 8.150 nan 0.000 0.436 391 Q N 0.228 120.027 119.800 -0.002 0.000 2.309 391 Q HA 0.421 4.761 4.340 0.000 0.000 0.273 391 Q C -2.193 173.882 176.000 0.125 0.000 1.040 391 Q CA -0.636 55.198 55.803 0.052 0.000 0.834 391 Q CB 1.777 30.533 28.738 0.029 0.000 1.345 391 Q HN 0.758 nan 8.270 nan 0.000 0.414 392 Y N 3.851 124.162 120.300 0.018 0.000 2.480 392 Y HA 0.240 4.790 4.550 0.000 0.000 0.341 392 Y C -0.811 175.147 175.900 0.097 0.000 1.031 392 Y CA 0.314 58.441 58.100 0.045 0.000 1.295 392 Y CB 0.604 39.072 38.460 0.014 0.000 1.162 392 Y HN 0.414 nan 8.280 nan 0.000 0.523 393 K N 8.933 129.200 120.400 -0.221 0.000 2.920 393 K HA 0.196 4.516 4.320 0.000 0.000 0.175 393 K C -2.417 174.072 176.600 -0.186 0.000 1.099 393 K CA -1.424 54.805 56.287 -0.097 0.000 0.939 393 K CB 1.321 33.980 32.500 0.265 0.000 1.148 393 K HN 0.419 nan 8.250 nan 0.000 0.613 394 P HA -0.113 nan 4.420 nan 0.000 0.219 394 P C 0.628 177.888 177.300 -0.067 0.000 1.150 394 P CA 1.185 64.111 63.100 -0.291 0.000 0.814 394 P CB 0.594 32.074 31.700 -0.366 0.000 0.787 395 E N 0.706 120.853 120.200 -0.088 0.000 2.047 395 E HA -0.155 4.195 4.350 0.000 0.000 0.191 395 E C 2.098 178.642 176.600 -0.093 0.000 0.987 395 E CA 1.219 57.581 56.400 -0.064 0.000 0.799 395 E CB -0.870 28.799 29.700 -0.051 0.000 0.752 395 E HN 0.415 nan 8.360 nan 0.000 0.449 396 E N -0.450 119.698 120.200 -0.087 0.000 2.110 396 E HA -0.212 4.138 4.350 0.000 0.000 0.193 396 E C 1.881 178.257 176.600 -0.373 0.000 0.988 396 E CA 0.967 57.270 56.400 -0.163 0.000 0.804 396 E CB -0.222 29.480 29.700 0.004 0.000 0.745 396 E HN 0.314 nan 8.360 nan 0.000 0.458 397 Y N 1.901 121.920 120.300 -0.468 0.000 2.114 397 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 397 Y C 2.634 178.465 175.900 -0.115 0.000 1.143 397 Y CA 1.874 59.737 58.100 -0.395 0.000 1.135 397 Y CB -0.497 37.823 38.460 -0.233 0.000 0.980 397 Y HN 0.019 nan 8.280 nan 0.000 0.499 398 S N 1.033 116.671 115.700 -0.104 0.000 2.462 398 S HA -0.291 4.179 4.470 0.000 0.000 0.243 398 S C 1.872 176.326 174.600 -0.243 0.000 1.003 398 S CA 1.287 59.412 58.200 -0.125 0.000 0.970 398 S CB -0.819 62.382 63.200 0.001 0.000 0.762 398 S HN 0.729 nan 8.310 nan 0.000 0.510 399 R N -0.468 119.823 120.500 -0.349 0.000 2.276 399 R HA 0.216 4.556 4.340 0.000 0.000 0.203 399 R C 1.292 177.303 176.300 -0.480 0.000 1.017 399 R CA 0.876 56.733 56.100 -0.405 0.000 1.010 399 R CB -0.676 29.355 30.300 -0.450 0.000 0.900 399 R HN 0.459 nan 8.270 nan 0.000 0.469 400 F N 1.032 120.740 119.950 -0.404 0.000 2.387 400 F HA 0.193 4.720 4.527 0.000 0.000 0.294 400 F C 0.984 176.599 175.800 -0.308 0.000 1.093 400 F CA 0.200 57.987 58.000 -0.356 0.000 1.420 400 F CB 0.086 38.824 39.000 -0.436 0.000 1.086 400 F HN 0.081 nan 8.300 nan 0.000 0.531 401 E N 1.168 121.245 120.200 -0.205 0.000 2.200 401 E HA 0.484 4.834 4.350 0.000 0.000 0.283 401 E C -0.323 176.245 176.600 -0.053 0.000 1.015 401 E CA -0.666 55.674 56.400 -0.100 0.000 0.819 401 E CB 1.015 30.681 29.700 -0.058 0.000 1.081 401 E HN 0.134 nan 8.360 nan 0.000 0.397 402 A N 4.730 127.539 122.820 -0.018 0.000 2.540 402 A HA 0.043 4.363 4.320 0.000 0.000 0.239 402 A C 0.276 177.859 177.584 -0.002 0.000 1.061 402 A CA -0.042 51.986 52.037 -0.015 0.000 0.758 402 A CB -0.001 18.997 19.000 -0.003 0.000 0.991 402 A HN 0.952 nan 8.150 nan 0.000 0.502 403 N N -0.664 118.030 118.700 -0.009 0.000 2.725 403 N HA -0.164 4.576 4.740 0.000 0.000 0.249 403 N C 0.014 175.532 175.510 0.013 0.000 1.103 403 N CA 1.443 54.493 53.050 0.001 0.000 0.707 403 N CB -1.684 36.809 38.487 0.010 0.000 1.043 403 N HN 1.165 nan 8.380 nan 0.000 0.553 404 S N -0.730 114.974 115.700 0.007 0.000 2.621 404 S HA 0.888 5.359 4.470 0.000 0.000 0.302 404 S C 0.225 174.835 174.600 0.016 0.000 1.093 404 S CA -0.715 57.505 58.200 0.033 0.000 1.017 404 S CB 3.287 66.525 63.200 0.063 0.000 1.077 404 S HN 0.522 nan 8.310 nan 0.000 0.517 405 R N -0.601 119.920 120.500 0.036 0.000 2.762 405 R HA 0.731 5.071 4.340 0.000 0.000 0.271 405 R C -2.127 174.199 176.300 0.042 0.000 1.038 405 R CA -1.155 54.958 56.100 0.022 0.000 0.906 405 R CB 0.862 31.168 30.300 0.011 0.000 1.259 405 R HN 0.458 nan 8.270 nan 0.000 0.457 406 V N 2.317 122.248 119.914 0.029 0.000 2.407 406 V HA 0.197 4.317 4.120 0.000 0.000 0.291 406 V C -0.495 175.620 176.094 0.034 0.000 1.018 406 V CA -0.749 61.574 62.300 0.039 0.000 0.842 406 V CB 1.065 32.901 31.823 0.022 0.000 0.996 406 V HN 0.904 nan 8.190 nan 0.000 0.426 407 D N 3.619 124.044 120.400 0.042 0.000 2.380 407 D HA 0.061 4.701 4.640 0.000 0.000 0.254 407 D C 1.425 177.744 176.300 0.033 0.000 1.288 407 D CA 0.209 54.229 54.000 0.034 0.000 1.008 407 D CB 0.586 41.405 40.800 0.032 0.000 1.099 407 D HN 0.462 nan 8.370 nan 0.000 0.537 408 S N -1.840 113.876 115.700 0.026 0.000 2.522 408 S HA -0.085 4.385 4.470 0.000 0.000 0.227 408 S C 1.665 176.283 174.600 0.030 0.000 0.986 408 S CA 0.487 58.702 58.200 0.024 0.000 0.929 408 S CB -0.452 62.758 63.200 0.018 0.000 0.769 408 S HN 0.385 nan 8.310 nan 0.000 0.529 409 S N 0.449 116.170 115.700 0.034 0.000 2.650 409 S HA 0.367 4.837 4.470 0.000 0.000 0.219 409 S C 1.455 176.093 174.600 0.063 0.000 0.960 409 S CA 0.555 58.778 58.200 0.039 0.000 0.925 409 S CB -0.986 62.233 63.200 0.031 0.000 0.775 409 S HN 1.167 nan 8.310 nan 0.000 0.525 410 G N 1.611 110.457 108.800 0.076 0.000 2.168 410 G HA2 -0.233 3.727 3.960 0.000 0.000 0.263 410 G HA3 -0.233 3.727 3.960 0.000 0.000 0.263 410 G C -0.036 174.976 174.900 0.187 0.000 0.977 410 G CA 0.090 45.266 45.100 0.126 0.000 0.659 410 G HN 0.446 nan 8.290 nan 0.000 0.533 411 R N -0.050 120.527 120.500 0.128 0.000 2.459 411 R HA 0.602 4.942 4.340 0.000 0.000 0.281 411 R C 0.747 177.116 176.300 0.116 0.000 1.050 411 R CA -1.356 54.823 56.100 0.132 0.000 1.055 411 R CB 0.407 30.750 30.300 0.071 0.000 1.045 411 R HN 0.298 nan 8.270 nan 0.000 0.495 412 I N 2.442 123.091 120.570 0.130 0.000 2.416 412 I HA 0.102 4.272 4.170 0.000 0.000 0.288 412 I C 0.464 176.638 176.117 0.095 0.000 1.051 412 I CA -0.503 60.869 61.300 0.119 0.000 1.375 412 I CB 0.869 38.953 38.000 0.139 0.000 1.407 412 I HN 0.268 nan 8.210 nan 0.000 0.516 413 V N 1.993 121.956 119.914 0.082 0.000 2.680 413 V HA 0.667 4.787 4.120 0.000 0.000 0.309 413 V C -0.268 175.866 176.094 0.067 0.000 1.052 413 V CA -0.312 62.027 62.300 0.066 0.000 0.908 413 V CB 1.829 33.679 31.823 0.047 0.000 1.001 413 V HN 0.655 nan 8.190 nan 0.000 0.431 414 T N 3.660 118.252 114.554 0.064 0.000 2.815 414 T HA 0.437 4.788 4.350 0.000 0.000 0.289 414 T C -0.643 174.084 174.700 0.044 0.000 1.000 414 T CA -0.305 61.832 62.100 0.061 0.000 0.958 414 T CB 0.958 69.875 68.868 0.081 0.000 0.944 414 T HN 0.878 nan 8.240 nan 0.000 0.442 415 D N 0.000 120.420 120.400 0.033 0.000 6.856 415 D HA 0.000 4.640 4.640 0.000 0.000 0.175 415 D CA 0.000 54.015 54.000 0.025 0.000 0.868 415 D CB 0.000 40.811 40.800 0.018 0.000 0.688 415 D HN 0.000 nan 8.370 nan 0.000 0.683