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 1pfc_1_A DATA FIRST_RESID 334 DATA SEQUENCE RTISKAKGPP RIPEVYLLPP PRNELSKKKV SLTcMITGFY PADINVEWDS DATA SEQUENCE SEXPXSDYKN TPPVFDTDGS FFLYSRLKVD TDAWNNGESF TcSVMHEALP DATA SEQUENCE NHVIQKSISR SPG 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 334 R HA 0.000 nan 4.340 nan 0.000 0.208 334 R C 0.000 176.295 176.300 -0.008 0.000 0.893 334 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 334 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 335 T N 2.292 116.842 114.554 -0.006 0.000 2.927 335 T HA 0.563 4.915 4.350 0.003 0.000 0.350 335 T C -1.311 173.385 174.700 -0.006 0.000 1.746 335 T CA -0.303 61.791 62.100 -0.009 0.000 1.081 335 T CB 1.020 69.881 68.868 -0.012 0.000 1.551 335 T HN 0.304 nan 8.240 nan 0.000 0.489 336 I N 0.971 121.537 120.570 -0.008 0.000 4.236 336 I HA 0.710 4.882 4.170 0.003 0.000 0.242 336 I C 0.307 176.414 176.117 -0.017 0.000 0.967 336 I CA -0.773 60.523 61.300 -0.007 0.000 1.546 336 I CB 1.225 39.226 38.000 0.002 0.000 1.156 336 I HN 0.700 nan 8.210 nan 0.000 0.379 337 S N -1.025 114.662 115.700 -0.022 0.000 4.151 337 S HA 0.611 5.083 4.470 0.003 0.000 0.220 337 S C -1.211 173.355 174.600 -0.057 0.000 1.151 337 S CA -0.561 57.617 58.200 -0.037 0.000 1.347 337 S CB 1.388 64.568 63.200 -0.033 0.000 1.781 337 S HN 0.404 nan 8.310 nan 0.000 0.681 338 K N -1.107 119.247 120.400 -0.076 0.000 4.273 338 K HA 0.465 4.787 4.320 0.003 0.000 0.528 338 K C 0.245 176.762 176.600 -0.137 0.000 1.013 338 K CA 0.201 56.412 56.287 -0.126 0.000 0.868 338 K CB -0.039 32.333 32.500 -0.214 0.000 1.646 338 K HN 0.477 nan 8.250 nan 0.000 0.691 339 A N 1.196 123.884 122.820 -0.220 0.000 1.838 339 A HA -0.046 4.275 4.320 0.003 0.000 0.215 339 A C 1.501 178.992 177.584 -0.156 0.000 1.273 339 A CA 1.950 53.870 52.037 -0.195 0.000 0.602 339 A CB -0.347 18.481 19.000 -0.287 0.000 0.934 339 A HN 0.603 nan 8.150 nan 0.000 0.461 340 K N -2.160 118.102 120.400 -0.229 0.000 2.287 340 K HA 0.391 4.712 4.320 0.003 0.000 0.199 340 K C 0.415 176.954 176.600 -0.102 0.000 1.061 340 K CA 0.837 57.057 56.287 -0.112 0.000 0.976 340 K CB 0.424 32.892 32.500 -0.052 0.000 0.898 340 K HN 1.118 nan 8.250 nan 0.000 0.492 341 G N 3.141 111.786 108.800 -0.258 0.000 2.372 341 G HA2 -0.008 3.954 3.960 0.003 0.000 0.207 341 G HA3 -0.008 3.954 3.960 0.003 0.000 0.207 341 G C -2.685 172.183 174.900 -0.053 0.000 1.473 341 G CA -0.643 44.367 45.100 -0.150 0.000 1.183 341 G HN -0.134 nan 8.290 nan 0.000 0.607 342 P HA -0.036 nan 4.420 nan 0.000 0.210 342 P C -0.776 176.510 177.300 -0.024 0.000 1.189 342 P CA 2.141 65.304 63.100 0.104 0.000 0.920 342 P CB -0.490 31.232 31.700 0.037 0.000 0.782 343 P HA -0.104 nan 4.420 nan 0.000 0.220 343 P C 0.126 177.193 177.300 -0.387 0.000 1.148 343 P CA 1.587 64.439 63.100 -0.412 0.000 0.803 343 P CB -0.199 31.393 31.700 -0.179 0.000 0.782 344 R N 1.014 121.585 120.500 0.119 0.000 2.360 344 R HA 0.697 5.039 4.340 0.003 0.000 0.318 344 R C -0.510 176.101 176.300 0.519 0.000 0.950 344 R CA -1.241 55.121 56.100 0.437 0.000 0.837 344 R CB -0.093 30.316 30.300 0.182 0.000 1.165 344 R HN 0.045 nan 8.270 nan 0.000 0.458 345 I N 3.410 124.238 120.570 0.429 0.000 2.424 345 I HA 0.046 4.218 4.170 0.003 0.000 0.233 345 I C -2.599 173.025 176.117 -0.821 0.000 1.400 345 I CA -0.844 60.339 61.300 -0.195 0.000 1.421 345 I CB 2.405 40.330 38.000 -0.125 0.000 1.817 345 I HN 0.430 nan 8.210 nan 0.000 0.385 346 P HA 0.313 nan 4.420 nan 0.000 0.220 346 P C -0.903 176.240 177.300 -0.262 0.000 1.806 346 P CA 0.388 63.329 63.100 -0.265 0.000 0.976 346 P CB 0.083 31.756 31.700 -0.044 0.000 1.952 347 E N -0.842 119.127 120.200 -0.385 0.000 2.423 347 E HA 0.477 4.829 4.350 0.003 0.000 0.280 347 E C -1.146 175.129 176.600 -0.542 0.000 1.030 347 E CA -1.031 55.136 56.400 -0.390 0.000 0.812 347 E CB 1.890 31.427 29.700 -0.272 0.000 1.313 347 E HN -0.180 nan 8.360 nan 0.000 0.456 348 V N 0.381 119.806 119.914 -0.816 0.000 2.769 348 V HA 0.645 4.767 4.120 0.003 0.000 0.312 348 V C -1.105 174.082 176.094 -1.512 0.000 1.061 348 V CA -0.860 60.929 62.300 -0.852 0.000 0.931 348 V CB 0.863 32.431 31.823 -0.424 0.000 1.010 348 V HN 0.634 nan 8.190 nan 0.000 0.433 349 Y N 2.443 122.682 120.300 -0.101 0.000 2.581 349 Y HA 0.828 5.380 4.550 0.003 0.000 0.345 349 Y C -0.729 175.148 175.900 -0.038 0.000 1.036 349 Y CA -1.150 56.892 58.100 -0.096 0.000 1.042 349 Y CB 2.187 40.530 38.460 -0.195 0.000 1.289 349 Y HN 0.494 nan 8.280 nan 0.000 0.471 350 L N 2.734 124.065 121.223 0.179 0.000 2.370 350 L HA 0.726 5.068 4.340 0.003 0.000 0.266 350 L C -1.102 175.826 176.870 0.096 0.000 1.002 350 L CA -0.924 53.990 54.840 0.124 0.000 0.818 350 L CB 1.771 43.887 42.059 0.095 0.000 1.325 350 L HN 0.508 nan 8.230 nan 0.000 0.418 351 L N -0.138 121.141 121.223 0.093 0.000 2.420 351 L HA 0.568 4.910 4.340 0.003 0.000 0.260 351 L C -2.771 174.142 176.870 0.072 0.000 1.508 351 L CA -1.146 53.732 54.840 0.063 0.000 0.835 351 L CB 0.903 42.983 42.059 0.035 0.000 1.018 351 L HN 0.254 nan 8.230 nan 0.000 0.520 352 P HA 0.358 nan 4.420 nan 0.000 0.285 352 P C -2.455 174.899 177.300 0.090 0.000 1.259 352 P CA -1.754 61.401 63.100 0.091 0.000 0.794 352 P CB 0.774 32.544 31.700 0.116 0.000 0.940 353 P HA -0.090 nan 4.420 nan 0.000 0.088 353 P C -2.108 175.250 177.300 0.097 0.000 0.712 353 P CA 0.236 63.397 63.100 0.102 0.000 1.102 353 P CB -1.436 30.348 31.700 0.141 0.000 1.624 354 P HA -0.031 nan 4.420 nan 0.000 0.286 354 P C 0.375 177.705 177.300 0.050 0.000 1.278 354 P CA -0.269 62.865 63.100 0.056 0.000 0.785 354 P CB 0.257 31.983 31.700 0.043 0.000 1.269 355 R N 0.343 120.866 120.500 0.039 0.000 4.885 355 R HA -0.004 4.338 4.340 0.003 0.000 0.170 355 R C -0.702 175.616 176.300 0.030 0.000 2.294 355 R CA 0.702 56.821 56.100 0.032 0.000 1.799 355 R CB -1.530 28.785 30.300 0.025 0.000 1.269 355 R HN 0.356 nan 8.270 nan 0.000 0.786 356 N N 1.547 120.269 118.700 0.036 0.000 2.609 356 N HA 0.013 4.754 4.740 0.003 0.000 0.268 356 N C -1.304 174.226 175.510 0.034 0.000 1.106 356 N CA -0.713 52.356 53.050 0.032 0.000 0.823 356 N CB 1.545 40.050 38.487 0.030 0.000 1.263 356 N HN 0.348 nan 8.380 nan 0.000 0.533 357 E N 3.082 123.300 120.200 0.029 0.000 2.918 357 E HA -0.065 4.287 4.350 0.003 0.000 0.232 357 E C -0.866 175.751 176.600 0.028 0.000 1.073 357 E CA 0.668 57.085 56.400 0.028 0.000 0.949 357 E CB 0.295 30.008 29.700 0.022 0.000 0.937 357 E HN 0.463 nan 8.360 nan 0.000 0.536 358 L N 2.347 123.590 121.223 0.033 0.000 2.251 358 L HA 0.510 4.851 4.340 0.003 0.000 0.244 358 L C -0.269 176.622 176.870 0.036 0.000 1.095 358 L CA -0.885 53.975 54.840 0.033 0.000 0.910 358 L CB 2.351 44.432 42.059 0.037 0.000 1.516 358 L HN 0.282 nan 8.230 nan 0.000 0.429 359 S N -1.035 114.686 115.700 0.035 0.000 2.648 359 S HA 0.411 4.883 4.470 0.003 0.000 0.305 359 S C -1.458 173.168 174.600 0.043 0.000 1.094 359 S CA -0.757 57.464 58.200 0.036 0.000 0.983 359 S CB 1.638 64.855 63.200 0.028 0.000 1.101 359 S HN 0.433 nan 8.310 nan 0.000 0.514 360 K N 2.068 122.497 120.400 0.048 0.000 2.402 360 K HA 0.254 4.576 4.320 0.003 0.000 0.279 360 K C 0.114 176.741 176.600 0.045 0.000 1.082 360 K CA 0.142 56.463 56.287 0.056 0.000 1.080 360 K CB 0.189 32.726 32.500 0.062 0.000 0.899 360 K HN 0.326 nan 8.250 nan 0.000 0.469 361 K N 2.222 122.648 120.400 0.042 0.000 1.302 361 K HA -0.031 4.291 4.320 0.003 0.000 0.079 361 K C 0.668 177.284 176.600 0.026 0.000 2.369 361 K CA 0.759 57.065 56.287 0.032 0.000 1.020 361 K CB -0.409 32.108 32.500 0.028 0.000 2.630 361 K HN 0.534 nan 8.250 nan 0.000 0.345 362 K N 0.523 120.937 120.400 0.024 0.000 2.424 362 K HA 0.242 4.564 4.320 0.003 0.000 0.200 362 K C 0.096 176.705 176.600 0.014 0.000 1.279 362 K CA 0.296 56.593 56.287 0.017 0.000 0.918 362 K CB 0.989 33.499 32.500 0.016 0.000 1.287 362 K HN -0.097 nan 8.250 nan 0.000 0.502 363 V N 2.177 122.102 119.914 0.019 0.000 2.450 363 V HA 0.142 4.263 4.120 0.003 0.000 0.281 363 V C -0.504 175.594 176.094 0.007 0.000 1.019 363 V CA 0.426 62.736 62.300 0.017 0.000 1.062 363 V CB 0.781 32.621 31.823 0.028 0.000 0.979 363 V HN 0.410 nan 8.190 nan 0.000 0.477 364 S N 6.604 122.304 115.700 -0.000 0.000 2.697 364 S HA 0.875 5.346 4.470 0.003 0.000 0.289 364 S C -1.398 173.202 174.600 0.000 0.000 1.149 364 S CA -0.749 57.442 58.200 -0.015 0.000 0.850 364 S CB 1.737 64.925 63.200 -0.020 0.000 1.151 364 S HN 0.536 nan 8.310 nan 0.000 0.491 365 L N 0.896 122.122 121.223 0.005 0.000 2.341 365 L HA 0.754 5.096 4.340 0.003 0.000 0.254 365 L C 0.165 177.078 176.870 0.072 0.000 1.040 365 L CA -0.282 54.581 54.840 0.038 0.000 0.837 365 L CB 1.771 43.856 42.059 0.043 0.000 1.425 365 L HN 0.846 nan 8.230 nan 0.000 0.414 366 T N -0.512 114.072 114.554 0.050 0.000 2.916 366 T HA 0.566 4.917 4.350 0.003 0.000 0.292 366 T C -1.505 173.220 174.700 0.042 0.000 1.064 366 T CA -0.269 61.798 62.100 -0.056 0.000 1.011 366 T CB 1.525 70.363 68.868 -0.050 0.000 1.152 366 T HN 0.611 nan 8.240 nan 0.000 0.510 367 c N 4.236 122.757 118.600 -0.132 0.000 2.396 367 c HA 0.833 5.405 4.570 0.003 0.000 0.321 367 c C -0.987 173.054 174.090 -0.082 0.000 1.233 367 c CA -0.729 55.599 56.329 -0.003 0.000 1.440 367 c CB -0.629 41.899 42.510 0.030 0.000 2.110 367 c HN 0.892 nan 8.230 nan 0.000 0.473 368 M N 6.135 125.715 119.600 -0.033 0.000 2.327 368 M HA 0.719 5.201 4.480 0.003 0.000 0.298 368 M C -1.426 174.907 176.300 0.054 0.000 1.065 368 M CA -0.433 54.746 55.300 -0.202 0.000 0.916 368 M CB 1.570 33.727 32.600 -0.738 0.000 1.630 368 M HN 0.344 nan 8.290 nan 0.000 0.442 369 I N 2.896 123.456 120.570 -0.017 0.000 2.476 369 I HA 0.507 4.679 4.170 0.003 0.000 0.281 369 I C -0.667 175.387 176.117 -0.104 0.000 1.040 369 I CA -0.346 60.932 61.300 -0.037 0.000 1.094 369 I CB 2.244 40.248 38.000 0.005 0.000 1.219 369 I HN 0.899 nan 8.210 nan 0.000 0.450 370 T N 1.466 115.912 114.554 -0.180 0.000 3.187 370 T HA 0.660 5.012 4.350 0.003 0.000 0.328 370 T C -0.465 174.077 174.700 -0.263 0.000 0.951 370 T CA -0.663 61.306 62.100 -0.218 0.000 1.049 370 T CB 1.088 69.987 68.868 0.051 0.000 1.015 370 T HN 0.712 nan 8.240 nan 0.000 0.461 371 G N 2.896 111.547 108.800 -0.248 0.000 2.866 371 G HA2 0.647 4.609 3.960 0.003 0.000 0.291 371 G HA3 0.647 4.609 3.960 0.003 0.000 0.291 371 G C -1.608 173.364 174.900 0.120 0.000 1.476 371 G CA -0.614 44.625 45.100 0.232 0.000 1.048 371 G HN 0.529 nan 8.290 nan 0.000 0.542 372 F N 1.449 121.292 119.950 -0.179 0.000 2.652 372 F HA 0.396 4.925 4.527 0.003 0.000 0.320 372 F C -1.050 174.845 175.800 0.157 0.000 1.115 372 F CA -1.673 56.266 58.000 -0.101 0.000 1.053 372 F CB 1.260 40.018 39.000 -0.404 0.000 1.297 372 F HN 0.407 nan 8.300 nan 0.000 0.471 373 Y N 4.498 124.918 120.300 0.200 0.000 2.486 373 Y HA 0.449 5.001 4.550 0.003 0.000 0.356 373 Y C -1.532 174.470 175.900 0.170 0.000 1.330 373 Y CA -1.450 56.746 58.100 0.161 0.000 1.557 373 Y CB -0.168 38.329 38.460 0.062 0.000 1.647 373 Y HN 0.279 nan 8.280 nan 0.000 0.585 374 P HA 0.081 nan 4.420 nan 0.000 0.214 374 P C -0.255 177.183 177.300 0.230 0.000 1.110 374 P CA 1.319 64.623 63.100 0.340 0.000 0.659 374 P CB 0.082 31.875 31.700 0.155 0.000 0.803 375 A N -1.935 120.957 122.820 0.120 0.000 2.430 375 A HA 0.328 4.650 4.320 0.003 0.000 0.243 375 A C -0.361 177.231 177.584 0.013 0.000 1.254 375 A CA 0.254 52.319 52.037 0.047 0.000 0.914 375 A CB -0.501 18.538 19.000 0.065 0.000 0.998 375 A HN 0.160 nan 8.150 nan 0.000 0.515 376 D N -0.179 120.243 120.400 0.036 0.000 2.977 376 D HA 0.478 5.120 4.640 0.003 0.000 0.220 376 D C -1.086 175.222 176.300 0.013 0.000 1.267 376 D CA 0.028 54.041 54.000 0.023 0.000 0.884 376 D CB 2.062 42.851 40.800 -0.020 0.000 1.667 376 D HN 0.283 nan 8.370 nan 0.000 0.536 377 I N -0.528 120.125 120.570 0.138 0.000 2.842 377 I HA 0.528 4.699 4.170 0.003 0.000 0.297 377 I C -1.839 174.398 176.117 0.199 0.000 1.380 377 I CA -0.480 60.939 61.300 0.198 0.000 1.018 377 I CB 2.283 40.614 38.000 0.553 0.000 1.311 377 I HN 0.242 nan 8.210 nan 0.000 0.439 378 N N 3.874 122.672 118.700 0.163 0.000 2.262 378 N HA 0.627 5.369 4.740 0.003 0.000 0.295 378 N C -1.579 174.039 175.510 0.180 0.000 1.161 378 N CA -0.666 52.474 53.050 0.148 0.000 0.767 378 N CB 3.342 41.893 38.487 0.107 0.000 1.499 378 N HN 0.360 nan 8.380 nan 0.000 0.476 379 V N 1.270 121.296 119.914 0.186 0.000 2.444 379 V HA 0.312 4.433 4.120 0.003 0.000 0.294 379 V C -0.501 175.791 176.094 0.330 0.000 1.022 379 V CA -0.331 62.103 62.300 0.223 0.000 0.850 379 V CB 1.619 33.535 31.823 0.155 0.000 0.992 379 V HN 0.699 nan 8.190 nan 0.000 0.426 380 E N 5.692 126.119 120.200 0.378 0.000 2.343 380 E HA 0.485 4.836 4.350 0.003 0.000 0.270 380 E C -1.878 174.965 176.600 0.405 0.000 0.895 380 E CA -0.801 55.861 56.400 0.437 0.000 0.767 380 E CB 2.163 32.013 29.700 0.251 0.000 1.248 380 E HN 0.670 nan 8.360 nan 0.000 0.440 381 W N 6.809 127.957 121.300 -0.253 0.000 2.728 381 W HA 0.377 5.038 4.660 0.002 0.000 0.324 381 W C -0.683 175.655 176.519 -0.302 0.000 1.012 381 W CA -0.529 56.717 57.345 -0.165 0.000 1.279 381 W CB 0.313 29.814 29.460 0.069 0.000 1.289 381 W HN 0.852 nan 8.180 nan 0.000 0.418 382 D N 2.928 123.269 120.400 -0.098 0.000 3.642 382 D HA -0.246 4.396 4.640 0.003 0.000 0.218 382 D C 0.782 177.037 176.300 -0.076 0.000 0.849 382 D CA 2.285 56.201 54.000 -0.139 0.000 2.163 382 D CB -1.031 39.658 40.800 -0.185 0.000 1.205 382 D HN 0.454 nan 8.370 nan 0.000 0.538 383 S N -2.073 113.573 115.700 -0.091 0.000 4.101 383 S HA 0.049 4.521 4.470 0.003 0.000 0.077 383 S C -0.522 174.029 174.600 -0.082 0.000 0.803 383 S CA 0.610 58.773 58.200 -0.061 0.000 1.218 383 S CB -0.487 62.703 63.200 -0.016 0.000 0.642 383 S HN 0.411 nan 8.310 nan 0.000 0.736 384 S N 2.100 117.742 115.700 -0.098 0.000 2.638 384 S HA 0.690 5.161 4.470 0.003 0.000 0.298 384 S C -0.439 174.107 174.600 -0.090 0.000 1.111 384 S CA -0.759 57.403 58.200 -0.064 0.000 1.027 384 S CB 1.625 64.807 63.200 -0.030 0.000 1.064 384 S HN 0.460 nan 8.310 nan 0.000 0.525 390 D N 1.584 122.047 120.400 0.105 0.000 2.767 390 D HA 0.391 5.032 4.640 0.003 0.000 0.241 390 D C -1.161 175.248 176.300 0.182 0.000 1.187 390 D CA -0.218 53.849 54.000 0.111 0.000 0.999 390 D CB -0.357 40.484 40.800 0.069 0.000 1.042 390 D HN 0.402 nan 8.370 nan 0.000 0.510 391 Y N 1.090 121.434 120.300 0.073 0.000 2.338 391 Y HA 0.528 5.079 4.550 0.003 0.000 0.328 391 Y C -1.198 174.701 175.900 -0.001 0.000 0.965 391 Y CA -0.817 57.324 58.100 0.067 0.000 1.208 391 Y CB 0.840 39.436 38.460 0.226 0.000 1.132 391 Y HN -0.259 nan 8.280 nan 0.000 0.469 392 K N 5.104 125.270 120.400 -0.391 0.000 2.469 392 K HA 0.340 4.662 4.320 0.003 0.000 0.254 392 K C -1.517 174.808 176.600 -0.458 0.000 0.939 392 K CA -0.828 55.202 56.287 -0.427 0.000 0.812 392 K CB 2.103 34.491 32.500 -0.187 0.000 1.301 392 K HN 1.018 nan 8.250 nan 0.000 0.433 393 N N 0.244 118.714 118.700 -0.383 0.000 2.370 393 N HA 0.378 5.120 4.740 0.003 0.000 0.303 393 N C -0.914 174.507 175.510 -0.149 0.000 1.103 393 N CA -0.525 52.369 53.050 -0.259 0.000 0.848 393 N CB 1.803 40.166 38.487 -0.205 0.000 1.235 393 N HN 0.394 nan 8.380 nan 0.000 0.496 394 T N -2.158 112.352 114.554 -0.072 0.000 2.812 394 T HA 0.428 4.780 4.350 0.003 0.000 0.282 394 T C -2.849 171.846 174.700 -0.007 0.000 0.990 394 T CA -1.742 60.331 62.100 -0.044 0.000 0.960 394 T CB 2.035 70.877 68.868 -0.042 0.000 0.948 394 T HN 0.352 nan 8.240 nan 0.000 0.438 395 P HA 0.289 nan 4.420 nan 0.000 0.275 395 P C -2.582 174.693 177.300 -0.042 0.000 1.227 395 P CA -1.416 61.651 63.100 -0.056 0.000 0.781 395 P CB -0.444 31.207 31.700 -0.081 0.000 0.906 396 P HA -0.085 nan 4.420 nan 0.000 0.264 396 P C -0.472 176.877 177.300 0.082 0.000 1.156 396 P CA 0.788 63.887 63.100 -0.001 0.000 0.756 396 P CB 0.112 31.806 31.700 -0.011 0.000 0.764 397 V N 5.111 125.161 119.914 0.227 0.000 2.612 397 V HA 0.397 4.519 4.120 0.003 0.000 0.301 397 V C -0.537 175.694 176.094 0.228 0.000 1.059 397 V CA -0.299 62.080 62.300 0.132 0.000 0.886 397 V CB 1.270 33.109 31.823 0.027 0.000 1.007 397 V HN 0.373 nan 8.190 nan 0.000 0.426 398 F N 2.696 122.440 119.950 -0.344 0.000 2.449 398 F HA 0.555 5.083 4.527 0.003 0.000 0.342 398 F C -0.035 175.349 175.800 -0.693 0.000 1.127 398 F CA -0.656 56.966 58.000 -0.631 0.000 0.975 398 F CB 2.093 40.873 39.000 -0.366 0.000 1.146 398 F HN 0.425 nan 8.300 nan 0.000 0.444 399 D N 1.371 121.481 120.400 -0.483 0.000 2.350 399 D HA 0.289 4.931 4.640 0.003 0.000 0.245 399 D C 0.757 177.047 176.300 -0.017 0.000 1.036 399 D CA -0.039 53.887 54.000 -0.124 0.000 0.848 399 D CB 2.082 43.031 40.800 0.248 0.000 1.307 399 D HN 0.463 nan 8.370 nan 0.000 0.469 400 T N 1.152 115.738 114.554 0.054 0.000 2.374 400 T HA -0.304 4.048 4.350 0.003 0.000 0.217 400 T C 0.944 175.696 174.700 0.087 0.000 1.488 400 T CA 2.209 64.350 62.100 0.068 0.000 1.061 400 T CB -0.346 68.570 68.868 0.080 0.000 0.819 400 T HN 0.583 nan 8.240 nan 0.000 0.445 401 D N 1.027 121.495 120.400 0.113 0.000 2.162 401 D HA 0.139 4.781 4.640 0.003 0.000 0.205 401 D C 1.418 177.810 176.300 0.155 0.000 0.964 401 D CA 0.700 54.779 54.000 0.132 0.000 0.847 401 D CB -0.818 40.062 40.800 0.134 0.000 0.988 401 D HN 0.592 nan 8.370 nan 0.000 0.480 402 G N 1.559 110.472 108.800 0.187 0.000 2.869 402 G HA2 -0.010 3.951 3.960 0.003 0.000 0.261 402 G HA3 -0.010 3.951 3.960 0.003 0.000 0.261 402 G C 0.338 175.233 174.900 -0.008 0.000 0.468 402 G CA 1.248 46.431 45.100 0.139 0.000 1.141 402 G HN 0.493 nan 8.290 nan 0.000 0.235 403 S N 0.905 116.637 115.700 0.054 0.000 4.014 403 S HA 0.082 4.553 4.470 0.003 0.000 0.638 403 S C -0.309 174.307 174.600 0.027 0.000 1.622 403 S CA 0.889 59.214 58.200 0.210 0.000 1.816 403 S CB -1.298 62.118 63.200 0.361 0.000 0.329 403 S HN 2.361 nan 8.310 nan 0.000 1.759 404 F N 2.120 122.032 119.950 -0.063 0.000 2.556 404 F HA 0.904 5.433 4.527 0.002 0.000 0.327 404 F C -1.219 174.785 175.800 0.340 0.000 1.059 404 F CA -1.741 56.060 58.000 -0.332 0.000 0.953 404 F CB 1.058 39.659 39.000 -0.665 0.000 1.227 404 F HN 0.447 nan 8.300 nan 0.000 0.478 405 F N 4.425 124.903 119.950 0.879 0.000 2.507 405 F HA 0.590 5.119 4.527 0.003 0.000 0.328 405 F C -0.857 175.444 175.800 0.835 0.000 1.136 405 F CA -1.758 56.660 58.000 0.697 0.000 0.930 405 F CB 1.303 40.550 39.000 0.411 0.000 1.166 405 F HN 0.538 nan 8.300 nan 0.000 0.436 406 L N 4.061 125.965 121.223 1.134 0.000 2.346 406 L HA 0.614 4.956 4.340 0.003 0.000 0.274 406 L C -1.611 175.765 176.870 0.843 0.000 1.007 406 L CA -0.761 54.604 54.840 0.876 0.000 0.818 406 L CB 2.486 44.995 42.059 0.751 0.000 1.284 406 L HN 0.660 nan 8.230 nan 0.000 0.424 407 Y N 1.985 122.363 120.300 0.128 0.000 2.396 407 Y HA 0.323 4.875 4.550 0.002 0.000 0.332 407 Y C -0.231 175.624 175.900 -0.075 0.000 1.034 407 Y CA -0.773 57.340 58.100 0.021 0.000 1.057 407 Y CB 2.519 40.981 38.460 0.004 0.000 1.220 407 Y HN 0.455 nan 8.280 nan 0.000 0.440 408 S N 3.390 119.058 115.700 -0.053 0.000 2.542 408 S HA 0.734 5.205 4.470 0.003 0.000 0.293 408 S C -1.052 173.217 174.600 -0.552 0.000 1.089 408 S CA -0.598 57.434 58.200 -0.280 0.000 0.961 408 S CB 1.413 64.441 63.200 -0.287 0.000 1.062 408 S HN 0.776 nan 8.310 nan 0.000 0.483 409 R N 1.008 121.178 120.500 -0.550 0.000 2.892 409 R HA 0.798 5.140 4.340 0.003 0.000 0.265 409 R C -1.736 174.337 176.300 -0.379 0.000 1.025 409 R CA -0.830 54.974 56.100 -0.494 0.000 0.982 409 R CB 1.735 31.923 30.300 -0.187 0.000 1.185 409 R HN 0.505 nan 8.270 nan 0.000 0.484 410 L N 1.435 122.697 121.223 0.066 0.000 2.482 410 L HA 0.585 4.927 4.340 0.003 0.000 0.263 410 L C -1.639 175.323 176.870 0.152 0.000 0.957 410 L CA -0.452 54.671 54.840 0.473 0.000 0.836 410 L CB 1.743 44.655 42.059 1.421 0.000 1.324 410 L HN 0.591 nan 8.230 nan 0.000 0.406 411 K N 2.757 123.210 120.400 0.087 0.000 2.495 411 K HA 0.769 5.091 4.320 0.003 0.000 0.268 411 K C -0.590 175.990 176.600 -0.033 0.000 1.008 411 K CA -0.019 56.249 56.287 -0.032 0.000 0.882 411 K CB 1.815 34.307 32.500 -0.013 0.000 1.443 411 K HN 0.538 nan 8.250 nan 0.000 0.447 412 V N -2.245 117.638 119.914 -0.052 0.000 3.159 412 V HA 0.457 4.578 4.120 0.003 0.000 0.234 412 V C 0.270 176.379 176.094 0.026 0.000 1.313 412 V CA 1.391 63.689 62.300 -0.003 0.000 1.271 412 V CB 0.209 32.022 31.823 -0.017 0.000 1.053 412 V HN 0.923 nan 8.190 nan 0.000 0.476 413 D N 0.557 120.967 120.400 0.016 0.000 1.874 413 D HA -0.073 4.569 4.640 0.003 0.000 0.249 413 D C 0.210 176.532 176.300 0.037 0.000 0.589 413 D CA 1.536 55.552 54.000 0.026 0.000 1.013 413 D CB -0.817 40.004 40.800 0.034 0.000 1.484 413 D HN 1.031 nan 8.370 nan 0.000 0.774 414 T N -0.733 113.855 114.554 0.058 0.000 3.112 414 T HA 0.126 4.477 4.350 0.003 0.000 0.371 414 T C -0.658 174.100 174.700 0.096 0.000 1.708 414 T CA 0.106 62.256 62.100 0.083 0.000 0.987 414 T CB 0.515 69.422 68.868 0.065 0.000 1.883 414 T HN 0.140 nan 8.240 nan 0.000 0.510 415 D N 0.466 120.938 120.400 0.120 0.000 2.699 415 D HA -0.131 4.511 4.640 0.003 0.000 0.239 415 D C 0.109 176.491 176.300 0.137 0.000 1.136 415 D CA 1.522 55.594 54.000 0.121 0.000 0.668 415 D CB -1.398 39.451 40.800 0.080 0.000 1.060 415 D HN 1.908 nan 8.370 nan 0.000 0.429 416 A N 0.511 123.449 122.820 0.197 0.000 3.068 416 A HA 0.362 4.684 4.320 0.003 0.000 0.269 416 A C -0.140 177.644 177.584 0.333 0.000 1.259 416 A CA 0.079 52.237 52.037 0.203 0.000 0.938 416 A CB -0.511 18.570 19.000 0.135 0.000 1.433 416 A HN 0.453 nan 8.150 nan 0.000 0.664 417 W N 1.971 123.346 121.300 0.125 0.000 3.539 417 W HA 0.030 4.690 4.660 0.002 0.000 0.233 417 W C 1.640 178.231 176.519 0.121 0.000 0.900 417 W CA 0.835 58.317 57.345 0.229 0.000 2.360 417 W CB -0.190 29.390 29.460 0.200 0.000 1.171 417 W HN 0.717 nan 8.180 nan 0.000 0.627 418 N N 0.734 119.722 118.700 0.480 0.000 2.067 418 N HA -0.369 4.373 4.740 0.003 0.000 0.190 418 N C 1.479 177.084 175.510 0.158 0.000 1.013 418 N CA 2.282 55.346 53.050 0.024 0.000 0.892 418 N CB -0.899 37.508 38.487 -0.134 0.000 1.067 418 N HN 0.144 nan 8.380 nan 0.000 0.641 419 N N 0.349 119.081 118.700 0.053 0.000 2.331 419 N HA -0.050 4.692 4.740 0.003 0.000 0.180 419 N C 1.653 177.150 175.510 -0.020 0.000 1.019 419 N CA 0.883 53.927 53.050 -0.010 0.000 0.881 419 N CB -0.386 38.087 38.487 -0.023 0.000 0.972 419 N HN 0.422 nan 8.380 nan 0.000 0.435 420 G N -0.094 108.735 108.800 0.048 0.000 2.442 420 G HA2 -0.175 3.787 3.960 0.003 0.000 0.219 420 G HA3 -0.175 3.787 3.960 0.003 0.000 0.219 420 G C 1.147 176.049 174.900 0.003 0.000 1.141 420 G CA 0.825 45.964 45.100 0.064 0.000 0.763 420 G HN 0.291 nan 8.290 nan 0.000 0.554 421 E N -0.891 119.197 120.200 -0.186 0.000 2.594 421 E HA 0.070 4.421 4.350 0.003 0.000 0.173 421 E C 0.166 175.911 176.600 -1.424 0.000 0.905 421 E CA -0.168 55.996 56.400 -0.394 0.000 1.344 421 E CB -0.028 29.842 29.700 0.283 0.000 1.156 421 E HN 0.128 nan 8.360 nan 0.000 0.578 422 S N 1.633 116.542 115.700 -1.317 0.000 4.359 422 S HA -0.154 4.318 4.470 0.003 0.000 0.523 422 S C -0.056 174.034 174.600 -0.850 0.000 0.950 422 S CA 0.860 58.464 58.200 -0.993 0.000 1.346 422 S CB -0.943 62.111 63.200 -0.244 0.000 0.952 422 S HN 0.093 nan 8.310 nan 0.000 0.516 423 F N 1.049 120.875 119.950 -0.208 0.000 2.522 423 F HA 0.692 5.220 4.527 0.003 0.000 0.324 423 F C 0.694 176.273 175.800 -0.369 0.000 1.077 423 F CA -0.966 56.824 58.000 -0.351 0.000 0.944 423 F CB 1.688 40.365 39.000 -0.537 0.000 1.175 423 F HN 0.161 nan 8.300 nan 0.000 0.468 424 T N 1.110 115.488 114.554 -0.293 0.000 2.909 424 T HA 0.450 4.801 4.350 0.003 0.000 0.299 424 T C -1.689 172.823 174.700 -0.315 0.000 1.073 424 T CA -0.517 61.406 62.100 -0.295 0.000 0.999 424 T CB 1.624 70.401 68.868 -0.150 0.000 1.098 424 T HN 0.877 nan 8.240 nan 0.000 0.477 425 c N 3.079 121.664 118.600 -0.025 0.000 2.369 425 c HA 0.872 5.444 4.570 0.003 0.000 0.322 425 c C 0.024 174.255 174.090 0.235 0.000 1.258 425 c CA -0.338 56.189 56.329 0.329 0.000 1.487 425 c CB 0.150 43.002 42.510 0.571 0.000 2.165 425 c HN 0.852 nan 8.230 nan 0.000 0.483 426 S N 4.091 119.956 115.700 0.275 0.000 2.513 426 S HA 0.843 5.315 4.470 0.003 0.000 0.299 426 S C -1.370 173.374 174.600 0.241 0.000 1.087 426 S CA -0.485 57.842 58.200 0.211 0.000 1.012 426 S CB 1.708 65.011 63.200 0.171 0.000 1.044 426 S HN 0.928 nan 8.310 nan 0.000 0.485 427 V N 5.157 125.203 119.914 0.220 0.000 2.709 427 V HA 0.876 4.998 4.120 0.003 0.000 0.308 427 V C -1.202 175.037 176.094 0.241 0.000 1.062 427 V CA -0.673 61.755 62.300 0.213 0.000 0.901 427 V CB 1.947 33.868 31.823 0.163 0.000 1.003 427 V HN 1.030 nan 8.190 nan 0.000 0.425 428 M N 7.098 126.805 119.600 0.179 0.000 2.238 428 M HA 0.526 5.008 4.480 0.003 0.000 0.278 428 M C -1.896 174.475 176.300 0.119 0.000 1.040 428 M CA -0.206 55.111 55.300 0.028 0.000 0.969 428 M CB 1.554 33.935 32.600 -0.366 0.000 1.694 428 M HN 0.805 nan 8.290 nan 0.000 0.472 429 H N 4.487 123.565 119.070 0.014 0.000 2.800 429 H HA 0.502 5.059 4.556 0.003 0.000 0.322 429 H C -1.543 173.779 175.328 -0.010 0.000 0.979 429 H CA -0.296 55.780 56.048 0.048 0.000 1.277 429 H CB 1.210 31.038 29.762 0.110 0.000 1.484 429 H HN 0.923 nan 8.280 nan 0.000 0.512 430 E N 3.717 123.788 120.200 -0.215 0.000 2.280 430 E HA 0.507 4.859 4.350 0.003 0.000 0.261 430 E C -0.067 176.338 176.600 -0.325 0.000 1.088 430 E CA 0.131 56.419 56.400 -0.187 0.000 0.915 430 E CB 1.676 31.308 29.700 -0.114 0.000 1.141 430 E HN 0.729 nan 8.360 nan 0.000 0.433 431 A N 0.718 123.423 122.820 -0.191 0.000 3.766 431 A HA 0.059 4.381 4.320 0.003 0.000 0.188 431 A C 0.122 177.641 177.584 -0.108 0.000 0.953 431 A CA 0.235 52.171 52.037 -0.169 0.000 2.087 431 A CB -1.047 17.791 19.000 -0.270 0.000 0.528 431 A HN 0.519 nan 8.150 nan 0.000 0.611 432 L N -0.173 120.988 121.223 -0.104 0.000 5.183 432 L HA 0.144 4.485 4.340 0.003 0.000 0.246 432 L C -2.909 173.963 176.870 0.004 0.000 1.145 432 L CA -0.758 54.055 54.840 -0.045 0.000 1.115 432 L CB 1.249 43.280 42.059 -0.046 0.000 1.784 432 L HN 0.185 nan 8.230 nan 0.000 0.517 433 P HA -0.040 nan 4.420 nan 0.000 0.255 433 P C -1.011 176.328 177.300 0.065 0.000 1.161 433 P CA 0.643 63.755 63.100 0.020 0.000 0.768 433 P CB 0.096 31.801 31.700 0.009 0.000 0.746 434 N N 2.667 121.430 118.700 0.104 0.000 2.430 434 N HA 0.176 4.918 4.740 0.003 0.000 0.290 434 N C -1.648 173.953 175.510 0.151 0.000 1.063 434 N CA -0.611 52.514 53.050 0.126 0.000 0.883 434 N CB 1.535 40.110 38.487 0.146 0.000 1.465 434 N HN 0.427 nan 8.380 nan 0.000 0.493 435 H N 1.648 120.762 119.070 0.073 0.000 2.708 435 H HA 0.397 4.955 4.556 0.003 0.000 0.320 435 H C -0.672 174.685 175.328 0.048 0.000 0.991 435 H CA -0.899 55.189 56.048 0.067 0.000 1.243 435 H CB 1.588 31.384 29.762 0.057 0.000 1.446 435 H HN 0.523 nan 8.280 nan 0.000 0.502 436 V N 3.866 123.899 119.914 0.198 0.000 2.769 436 V HA 0.681 4.803 4.120 0.003 0.000 0.312 436 V C -0.398 175.744 176.094 0.079 0.000 1.061 436 V CA -0.856 61.502 62.300 0.097 0.000 0.931 436 V CB 1.926 33.782 31.823 0.056 0.000 1.010 436 V HN 0.655 nan 8.190 nan 0.000 0.433 437 I N 1.440 122.028 120.570 0.031 0.000 2.607 437 I HA 0.739 4.911 4.170 0.003 0.000 0.290 437 I C -1.110 175.010 176.117 0.006 0.000 1.129 437 I CA -0.540 60.773 61.300 0.022 0.000 1.042 437 I CB 2.099 40.097 38.000 -0.003 0.000 1.242 437 I HN 0.872 nan 8.210 nan 0.000 0.421 438 Q N 6.429 126.239 119.800 0.017 0.000 2.345 438 Q HA 0.570 4.912 4.340 0.003 0.000 0.275 438 Q C -2.217 173.792 176.000 0.016 0.000 1.063 438 Q CA -0.598 55.208 55.803 0.004 0.000 0.819 438 Q CB 3.570 32.298 28.738 -0.016 0.000 1.356 438 Q HN 0.942 nan 8.270 nan 0.000 0.418 439 K N 0.977 121.380 120.400 0.006 0.000 2.533 439 K HA 0.809 5.131 4.320 0.003 0.000 0.272 439 K C -0.961 175.649 176.600 0.017 0.000 0.985 439 K CA -0.623 55.663 56.287 -0.002 0.000 0.876 439 K CB 1.845 34.327 32.500 -0.031 0.000 1.452 439 K HN 0.780 nan 8.250 nan 0.000 0.439 440 S N -0.556 115.160 115.700 0.026 0.000 3.226 440 S HA 0.195 4.667 4.470 0.003 0.000 0.484 440 S C -1.869 172.821 174.600 0.151 0.000 0.828 440 S CA -0.190 58.063 58.200 0.088 0.000 1.255 440 S CB -0.607 62.639 63.200 0.077 0.000 1.327 440 S HN 1.048 nan 8.310 nan 0.000 0.496 441 I N -0.356 120.349 120.570 0.226 0.000 2.604 441 I HA 0.525 4.697 4.170 0.003 0.000 0.306 441 I C -0.187 176.120 176.117 0.316 0.000 1.912 441 I CA 0.223 61.710 61.300 0.313 0.000 0.927 441 I CB 1.120 39.351 38.000 0.385 0.000 1.473 441 I HN 0.753 nan 8.210 nan 0.000 0.634 442 S N 3.489 119.356 115.700 0.279 0.000 3.600 442 S HA 0.271 4.742 4.470 0.003 0.000 0.179 442 S C 0.980 175.665 174.600 0.142 0.000 0.816 442 S CA -0.122 58.177 58.200 0.165 0.000 0.916 442 S CB -0.201 63.059 63.200 0.099 0.000 1.164 442 S HN 0.801 nan 8.310 nan 0.000 0.709 443 R N 2.513 123.098 120.500 0.142 0.000 0.636 443 R HA 0.415 4.756 4.340 0.003 0.000 0.050 443 R C 0.218 176.633 176.300 0.192 0.000 0.437 443 R CA 0.804 56.973 56.100 0.116 0.000 2.156 443 R CB -0.953 29.405 30.300 0.098 0.000 0.476 443 R HN 0.625 nan 8.270 nan 0.000 0.806 444 S N -2.510 113.314 115.700 0.207 0.000 2.596 444 S HA -0.060 4.412 4.470 0.003 0.000 0.342 444 S C -2.616 172.093 174.600 0.182 0.000 0.950 444 S CA -0.356 58.019 58.200 0.290 0.000 1.312 444 S CB -0.999 62.536 63.200 0.558 0.000 1.482 444 S HN 0.371 nan 8.310 nan 0.000 0.426 445 P HA 0.106 nan 4.420 nan 0.000 0.224 445 P C 0.698 178.050 177.300 0.087 0.000 1.138 445 P CA 2.248 65.430 63.100 0.137 0.000 0.780 445 P CB -0.589 31.207 31.700 0.161 0.000 0.755 446 G N 0.000 108.846 108.800 0.077 0.000 5.446 446 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 446 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 446 G CA 0.000 45.122 45.100 0.037 0.000 0.502 446 G HN 0.000 nan 8.290 nan 0.000 0.925