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 3f9k_1_a DATA FIRST_RESID 347 DATA SEQUENCE SMDSRLQRIH AEIKNSLKID NLDVNRCIEA LDELASLQVT MQQAQKHTEM DATA SEQUENCE ITTLKKIRRF KVSQVIMEKS TMLYNKFKNM FLVGEGDSVL EVLF 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 347 S HA 0.000 nan 4.470 nan 0.000 0.327 347 S C 0.000 174.625 174.600 0.042 0.000 1.055 347 S CA 0.000 58.224 58.200 0.040 0.000 1.107 347 S CB 0.000 63.217 63.200 0.029 0.000 0.593 348 M N 2.391 122.022 119.600 0.051 0.000 2.287 348 M HA 0.305 4.785 4.480 -0.000 0.000 0.266 348 M C 1.020 177.368 176.300 0.080 0.000 1.079 348 M CA 2.162 57.491 55.300 0.048 0.000 1.146 348 M CB -0.486 32.144 32.600 0.050 0.000 1.374 348 M HN 0.188 nan 8.290 nan 0.000 0.435 349 D N -0.111 120.383 120.400 0.156 0.000 2.149 349 D HA -0.147 4.492 4.640 -0.000 0.000 0.198 349 D C 2.121 178.559 176.300 0.231 0.000 0.990 349 D CA 1.975 56.158 54.000 0.305 0.000 0.839 349 D CB -0.224 40.689 40.800 0.190 0.000 0.948 349 D HN 0.600 nan 8.370 nan 0.000 0.460 350 S N -0.501 115.271 115.700 0.119 0.000 2.425 350 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 350 S C 1.944 176.575 174.600 0.053 0.000 1.024 350 S CA 0.119 58.371 58.200 0.087 0.000 0.951 350 S CB 0.050 63.285 63.200 0.058 0.000 0.796 350 S HN 0.015 nan 8.310 nan 0.000 0.498 351 R N 1.189 121.707 120.500 0.030 0.000 2.096 351 R HA 0.124 4.464 4.340 -0.000 0.000 0.235 351 R C 2.100 178.382 176.300 -0.031 0.000 1.127 351 R CA 1.142 57.244 56.100 0.003 0.000 0.968 351 R CB -0.741 29.559 30.300 -0.000 0.000 0.861 351 R HN 0.502 nan 8.270 nan 0.000 0.440 352 L N 0.066 121.229 121.223 -0.101 0.000 2.095 352 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 352 L C 2.550 179.363 176.870 -0.095 0.000 1.080 352 L CA 1.062 55.752 54.840 -0.251 0.000 0.759 352 L CB -0.394 41.151 42.059 -0.856 0.000 0.914 352 L HN 0.183 nan 8.230 nan 0.000 0.439 353 Q N -0.371 119.462 119.800 0.055 0.000 2.135 353 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 353 Q C 2.340 178.398 176.000 0.096 0.000 0.981 353 Q CA 1.467 57.362 55.803 0.154 0.000 0.856 353 Q CB -0.136 28.701 28.738 0.164 0.000 0.902 353 Q HN 0.317 nan 8.270 nan 0.000 0.425 354 R N 0.501 121.033 120.500 0.052 0.000 2.073 354 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 354 R C 2.153 178.469 176.300 0.026 0.000 1.134 354 R CA 1.282 57.400 56.100 0.030 0.000 0.952 354 R CB -0.211 30.100 30.300 0.019 0.000 0.850 354 R HN 0.301 nan 8.270 nan 0.000 0.433 355 I N -0.843 119.742 120.570 0.026 0.000 2.179 355 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 355 I C 2.575 178.732 176.117 0.066 0.000 1.088 355 I CA 1.382 62.699 61.300 0.029 0.000 1.357 355 I CB -0.677 37.331 38.000 0.014 0.000 1.051 355 I HN 0.393 nan 8.210 nan 0.000 0.409 356 H N 1.178 120.228 119.070 -0.033 0.000 2.319 356 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 356 H C 2.302 177.616 175.328 -0.023 0.000 1.092 356 H CA 1.588 57.620 56.048 -0.027 0.000 1.302 356 H CB 0.254 30.013 29.762 -0.006 0.000 1.373 356 H HN 0.356 nan 8.280 nan 0.000 0.497 357 A N 1.218 123.998 122.820 -0.067 0.000 1.908 357 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 357 A C 2.305 179.831 177.584 -0.096 0.000 1.181 357 A CA 1.666 53.629 52.037 -0.125 0.000 0.627 357 A CB -0.436 18.534 19.000 -0.051 0.000 0.818 357 A HN 0.478 nan 8.150 nan 0.000 0.445 358 E N -0.019 120.153 120.200 -0.046 0.000 2.070 358 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 358 E C 1.993 178.561 176.600 -0.053 0.000 1.004 358 E CA 1.434 57.812 56.400 -0.037 0.000 0.805 358 E CB -0.408 29.284 29.700 -0.013 0.000 0.744 358 E HN 0.732 nan 8.360 nan 0.000 0.451 359 I N 0.607 121.146 120.570 -0.053 0.000 2.142 359 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 359 I C 2.444 178.489 176.117 -0.119 0.000 1.078 359 I CA 1.289 62.549 61.300 -0.066 0.000 1.343 359 I CB -0.235 37.753 38.000 -0.019 0.000 1.046 359 I HN 0.008 nan 8.210 nan 0.000 0.405 360 K N 0.874 121.173 120.400 -0.169 0.000 2.044 360 K HA -0.188 4.131 4.320 -0.000 0.000 0.210 360 K C 1.840 178.362 176.600 -0.131 0.000 1.049 360 K CA 1.680 57.858 56.287 -0.182 0.000 0.927 360 K CB -0.234 32.116 32.500 -0.250 0.000 0.713 360 K HN 0.236 nan 8.250 nan 0.000 0.443 361 N N -0.106 118.530 118.700 -0.107 0.000 2.309 361 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 361 N C 1.301 176.773 175.510 -0.062 0.000 1.018 361 N CA 1.447 54.453 53.050 -0.074 0.000 0.876 361 N CB -0.111 38.342 38.487 -0.057 0.000 0.972 361 N HN 0.243 nan 8.380 nan 0.000 0.434 362 S N -0.662 114.996 115.700 -0.070 0.000 2.593 362 S HA 0.194 4.663 4.470 -0.000 0.000 0.217 362 S C 1.342 175.894 174.600 -0.080 0.000 0.966 362 S CA 0.001 58.166 58.200 -0.057 0.000 0.914 362 S CB 0.020 63.192 63.200 -0.046 0.000 0.776 362 S HN 0.185 nan 8.310 nan 0.000 0.523 363 L N 0.374 121.524 121.223 -0.121 0.000 2.906 363 L HA 0.308 4.647 4.340 -0.000 0.000 0.255 363 L C -0.030 176.779 176.870 -0.102 0.000 1.166 363 L CA -0.347 54.388 54.840 -0.175 0.000 0.977 363 L CB 0.205 42.065 42.059 -0.332 0.000 1.313 363 L HN 0.051 nan 8.230 nan 0.000 0.549 364 K N 1.036 121.397 120.400 -0.065 0.000 2.489 364 K HA 0.068 4.388 4.320 -0.000 0.000 0.278 364 K C 1.208 177.804 176.600 -0.006 0.000 1.000 364 K CA 0.103 56.369 56.287 -0.036 0.000 1.012 364 K CB 1.616 34.097 32.500 -0.031 0.000 0.903 364 K HN 0.123 nan 8.250 nan 0.000 0.485 365 I N 1.440 122.014 120.570 0.006 0.000 2.361 365 I HA -0.279 3.890 4.170 -0.000 0.000 0.251 365 I C 1.162 177.295 176.117 0.026 0.000 1.133 365 I CA 1.373 62.691 61.300 0.029 0.000 1.413 365 I CB -0.247 37.770 38.000 0.027 0.000 1.073 365 I HN 0.595 nan 8.210 nan 0.000 0.424 366 D N -0.437 119.971 120.400 0.013 0.000 2.587 366 D HA 0.019 4.659 4.640 -0.000 0.000 0.233 366 D C 0.208 176.513 176.300 0.009 0.000 1.213 366 D CA -0.034 53.973 54.000 0.011 0.000 0.827 366 D CB -0.430 40.374 40.800 0.006 0.000 1.006 366 D HN 0.220 nan 8.370 nan 0.000 0.490 367 N N 0.718 119.425 118.700 0.012 0.000 2.968 367 N HA -0.007 4.732 4.740 -0.000 0.000 0.192 367 N C -1.500 174.017 175.510 0.011 0.000 1.357 367 N CA -0.389 52.666 53.050 0.008 0.000 1.069 367 N CB 0.243 38.729 38.487 -0.002 0.000 1.596 367 N HN 0.052 nan 8.380 nan 0.000 0.588 368 L N 2.018 123.260 121.223 0.031 0.000 2.369 368 L HA 0.412 4.752 4.340 -0.000 0.000 0.279 368 L C -0.306 176.588 176.870 0.040 0.000 1.108 368 L CA 0.543 55.413 54.840 0.050 0.000 0.852 368 L CB 0.614 42.735 42.059 0.103 0.000 1.169 368 L HN 0.179 nan 8.230 nan 0.000 0.452 369 D N 4.008 124.423 120.400 0.026 0.000 2.412 369 D HA 0.146 4.786 4.640 -0.000 0.000 0.276 369 D C 1.015 177.333 176.300 0.030 0.000 1.196 369 D CA -0.234 53.779 54.000 0.023 0.000 0.905 369 D CB 0.956 41.761 40.800 0.008 0.000 1.081 369 D HN 0.366 nan 8.370 nan 0.000 0.502 370 V N 3.275 123.222 119.914 0.057 0.000 2.282 370 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 370 V C 2.021 178.143 176.094 0.047 0.000 1.057 370 V CA 1.970 64.315 62.300 0.074 0.000 1.032 370 V CB -0.611 31.270 31.823 0.097 0.000 0.645 370 V HN 0.515 nan 8.190 nan 0.000 0.447 371 N N -0.362 118.359 118.700 0.035 0.000 2.120 371 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 371 N C 2.057 177.578 175.510 0.018 0.000 1.024 371 N CA 1.275 54.341 53.050 0.026 0.000 0.852 371 N CB -0.277 38.223 38.487 0.021 0.000 1.003 371 N HN 0.379 nan 8.380 nan 0.000 0.424 372 R N 0.661 121.168 120.500 0.012 0.000 2.103 372 R HA -0.179 4.160 4.340 -0.000 0.000 0.242 372 R C 2.290 178.590 176.300 0.000 0.000 1.142 372 R CA 1.472 57.575 56.100 0.004 0.000 0.960 372 R CB -0.685 29.614 30.300 -0.002 0.000 0.858 372 R HN 0.368 nan 8.270 nan 0.000 0.439 373 C N 0.180 119.479 119.300 -0.002 0.000 2.453 373 C HA -0.003 4.457 4.460 -0.000 0.000 0.277 373 C C 2.566 177.560 174.990 0.007 0.000 1.262 373 C CA 0.553 59.564 59.018 -0.011 0.000 1.718 373 C CB -0.875 26.848 27.740 -0.029 0.000 2.031 373 C HN 0.586 nan 8.230 nan 0.000 0.480 374 I N 0.651 121.234 120.570 0.021 0.000 2.179 374 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 374 I C 2.573 178.704 176.117 0.023 0.000 1.088 374 I CA 1.875 63.192 61.300 0.028 0.000 1.357 374 I CB -0.792 37.229 38.000 0.034 0.000 1.051 374 I HN 0.466 nan 8.210 nan 0.000 0.409 375 E N 1.107 121.318 120.200 0.018 0.000 2.070 375 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 375 E C 2.343 178.953 176.600 0.015 0.000 1.004 375 E CA 1.537 57.946 56.400 0.015 0.000 0.805 375 E CB -0.247 29.460 29.700 0.011 0.000 0.744 375 E HN 0.535 nan 8.360 nan 0.000 0.451 376 A N 1.054 123.881 122.820 0.013 0.000 1.908 376 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 376 A C 2.192 179.791 177.584 0.024 0.000 1.181 376 A CA 1.122 53.167 52.037 0.014 0.000 0.627 376 A CB -0.615 18.389 19.000 0.007 0.000 0.818 376 A HN 0.146 nan 8.150 nan 0.000 0.445 377 L N -0.673 120.567 121.223 0.028 0.000 2.056 377 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 377 L C 2.103 178.999 176.870 0.044 0.000 1.078 377 L CA 1.444 56.309 54.840 0.042 0.000 0.749 377 L CB -0.661 41.424 42.059 0.044 0.000 0.901 377 L HN 0.322 nan 8.230 nan 0.000 0.433 378 D N -0.196 120.224 120.400 0.033 0.000 2.117 378 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 378 D C 1.992 178.306 176.300 0.024 0.000 0.987 378 D CA 1.132 55.148 54.000 0.027 0.000 0.829 378 D CB 0.024 40.837 40.800 0.021 0.000 0.961 378 D HN 0.357 nan 8.370 nan 0.000 0.460 379 E N 0.106 120.319 120.200 0.022 0.000 2.058 379 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 379 E C 2.132 178.746 176.600 0.024 0.000 0.997 379 E CA 0.663 57.074 56.400 0.018 0.000 0.801 379 E CB -0.117 29.592 29.700 0.014 0.000 0.746 379 E HN 0.076 nan 8.360 nan 0.000 0.450 380 L N 0.763 122.009 121.223 0.038 0.000 2.083 380 L HA -0.082 4.257 4.340 -0.000 0.000 0.209 380 L C 2.202 179.113 176.870 0.068 0.000 1.083 380 L CA 2.122 57.000 54.840 0.064 0.000 0.752 380 L CB -0.632 41.481 42.059 0.090 0.000 0.899 380 L HN 0.197 nan 8.230 nan 0.000 0.433 381 A N -1.271 121.581 122.820 0.054 0.000 2.070 381 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 381 A C 2.184 179.770 177.584 0.003 0.000 1.159 381 A CA 1.476 53.534 52.037 0.034 0.000 0.656 381 A CB -0.772 18.248 19.000 0.034 0.000 0.800 381 A HN 0.637 nan 8.150 nan 0.000 0.453 382 S N -1.298 114.405 115.700 0.004 0.000 2.572 382 S HA 0.485 4.954 4.470 -0.000 0.000 0.228 382 S C 0.162 174.753 174.600 -0.015 0.000 0.963 382 S CA -0.493 57.702 58.200 -0.009 0.000 0.939 382 S CB -0.255 62.943 63.200 -0.003 0.000 0.804 382 S HN 0.287 nan 8.310 nan 0.000 0.480 383 L N 1.704 122.918 121.223 -0.014 0.000 2.322 383 L HA 0.528 4.868 4.340 -0.000 0.000 0.279 383 L C -0.145 176.695 176.870 -0.050 0.000 1.036 383 L CA -0.697 54.130 54.840 -0.020 0.000 0.807 383 L CB 1.633 43.692 42.059 -0.001 0.000 1.226 383 L HN 0.165 nan 8.230 nan 0.000 0.433 384 Q N 2.102 121.871 119.800 -0.051 0.000 2.377 384 Q HA 0.319 4.658 4.340 -0.000 0.000 0.249 384 Q C -1.176 174.782 176.000 -0.070 0.000 1.005 384 Q CA -0.129 55.628 55.803 -0.076 0.000 0.912 384 Q CB 1.070 29.772 28.738 -0.061 0.000 1.223 384 Q HN 0.364 nan 8.270 nan 0.000 0.459 385 V N 4.434 124.280 119.914 -0.113 0.000 2.357 385 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 385 V C 0.273 176.310 176.094 -0.096 0.000 1.018 385 V CA -0.729 61.531 62.300 -0.067 0.000 0.841 385 V CB 1.162 32.977 31.823 -0.012 0.000 0.991 385 V HN 0.932 nan 8.190 nan 0.000 0.437 386 T N 2.014 116.544 114.554 -0.039 0.000 2.900 386 T HA 0.190 4.540 4.350 -0.000 0.000 0.307 386 T C 1.266 175.946 174.700 -0.033 0.000 1.065 386 T CA -0.058 62.013 62.100 -0.048 0.000 1.105 386 T CB 0.774 69.633 68.868 -0.015 0.000 0.979 386 T HN 0.649 nan 8.240 nan 0.000 0.544 387 M N 1.539 121.090 119.600 -0.082 0.000 2.202 387 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 387 M C 2.235 178.596 176.300 0.102 0.000 1.063 387 M CA 1.519 56.768 55.300 -0.084 0.000 1.097 387 M CB -0.327 32.185 32.600 -0.146 0.000 1.382 387 M HN 0.762 nan 8.290 nan 0.000 0.413 388 Q N -0.104 119.744 119.800 0.080 0.000 2.172 388 Q HA -0.183 4.156 4.340 -0.000 0.000 0.200 388 Q C 1.735 177.810 176.000 0.125 0.000 0.964 388 Q CA 1.573 57.438 55.803 0.102 0.000 0.855 388 Q CB -0.759 28.017 28.738 0.063 0.000 0.918 388 Q HN 0.684 nan 8.270 nan 0.000 0.444 389 Q N 0.791 120.671 119.800 0.133 0.000 2.123 389 Q HA 0.051 4.390 4.340 -0.000 0.000 0.199 389 Q C 2.153 178.333 176.000 0.299 0.000 0.966 389 Q CA 1.312 57.230 55.803 0.191 0.000 0.845 389 Q CB -0.153 28.685 28.738 0.166 0.000 0.907 389 Q HN 0.512 nan 8.270 nan 0.000 0.439 390 A N 0.844 123.853 122.820 0.315 0.000 1.969 390 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 390 A C 1.893 179.685 177.584 0.347 0.000 1.169 390 A CA 1.106 53.405 52.037 0.436 0.000 0.635 390 A CB -0.317 19.049 19.000 0.610 0.000 0.810 390 A HN 0.325 nan 8.150 nan 0.000 0.445 391 Q N -0.914 119.056 119.800 0.284 0.000 2.226 391 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 391 Q C 0.865 176.879 176.000 0.024 0.000 0.975 391 Q CA 0.893 56.782 55.803 0.145 0.000 0.866 391 Q CB -0.013 28.808 28.738 0.137 0.000 0.915 391 Q HN 0.277 nan 8.270 nan 0.000 0.440 392 K N 0.105 120.486 120.400 -0.031 0.000 2.965 392 K HA 0.068 4.388 4.320 -0.000 0.000 0.216 392 K C -0.602 175.642 176.600 -0.593 0.000 1.164 392 K CA 0.040 56.188 56.287 -0.232 0.000 1.153 392 K CB 0.224 32.580 32.500 -0.240 0.000 1.045 392 K HN 0.227 nan 8.250 nan 0.000 0.460 393 H N -0.805 118.260 119.070 -0.007 0.000 3.233 393 H HA 0.015 4.571 4.556 -0.000 0.000 0.232 393 H C 1.037 176.279 175.328 -0.143 0.000 1.322 393 H CA -0.095 55.902 56.048 -0.084 0.000 1.043 393 H CB 0.617 30.333 29.762 -0.076 0.000 2.572 393 H HN 0.073 nan 8.280 nan 0.000 0.597 394 T N -0.116 114.412 114.554 -0.043 0.000 2.833 394 T HA -0.101 4.248 4.350 -0.000 0.000 0.269 394 T C 1.630 176.283 174.700 -0.079 0.000 1.054 394 T CA 1.578 63.646 62.100 -0.054 0.000 1.135 394 T CB 0.323 69.160 68.868 -0.051 0.000 0.869 394 T HN 0.456 nan 8.240 nan 0.000 0.466 395 E N 0.243 120.383 120.200 -0.100 0.000 2.106 395 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 395 E C 2.161 178.604 176.600 -0.260 0.000 0.984 395 E CA 1.053 57.396 56.400 -0.094 0.000 0.806 395 E CB -0.226 29.472 29.700 -0.004 0.000 0.750 395 E HN 0.532 nan 8.360 nan 0.000 0.458 396 M N 0.842 120.096 119.600 -0.578 0.000 2.132 396 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 396 M C 2.125 178.216 176.300 -0.349 0.000 1.065 396 M CA 1.391 56.185 55.300 -0.843 0.000 1.122 396 M CB -0.021 32.125 32.600 -0.756 0.000 1.365 396 M HN 0.069 nan 8.290 nan 0.000 0.411 397 I N -0.197 120.204 120.570 -0.282 0.000 2.208 397 I HA -0.323 3.846 4.170 -0.000 0.000 0.245 397 I C 2.194 178.322 176.117 0.018 0.000 1.097 397 I CA 1.684 62.886 61.300 -0.163 0.000 1.363 397 I CB -0.879 37.062 38.000 -0.100 0.000 1.051 397 I HN 0.346 nan 8.210 nan 0.000 0.413 398 T N 0.148 114.698 114.554 -0.008 0.000 2.652 398 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 398 T C 1.915 176.606 174.700 -0.015 0.000 1.039 398 T CA 2.232 64.335 62.100 0.006 0.000 1.153 398 T CB -0.429 68.444 68.868 0.008 0.000 0.863 398 T HN 0.380 nan 8.240 nan 0.000 0.428 399 T N 2.504 117.066 114.554 0.013 0.000 2.699 399 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 399 T C 1.962 176.660 174.700 -0.004 0.000 1.036 399 T CA 1.000 63.130 62.100 0.049 0.000 1.147 399 T CB -0.534 68.464 68.868 0.216 0.000 0.862 399 T HN 0.249 nan 8.240 nan 0.000 0.446 400 L N 0.574 121.791 121.223 -0.010 0.000 1.989 400 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 400 L C 2.747 179.572 176.870 -0.076 0.000 1.071 400 L CA 1.612 56.455 54.840 0.005 0.000 0.749 400 L CB -0.534 41.566 42.059 0.068 0.000 0.890 400 L HN 0.239 nan 8.230 nan 0.000 0.431 401 K N 0.636 120.905 120.400 -0.218 0.000 2.063 401 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 401 K C 2.247 178.690 176.600 -0.262 0.000 1.048 401 K CA 1.740 57.693 56.287 -0.557 0.000 0.928 401 K CB -0.031 32.075 32.500 -0.657 0.000 0.713 401 K HN 0.127 nan 8.250 nan 0.000 0.442 402 K N 1.218 121.537 120.400 -0.134 0.000 2.002 402 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 402 K C 2.032 178.613 176.600 -0.032 0.000 1.048 402 K CA 1.898 58.144 56.287 -0.067 0.000 0.930 402 K CB -0.293 32.184 32.500 -0.037 0.000 0.714 402 K HN 0.423 nan 8.250 nan 0.000 0.438 403 I N -1.940 118.612 120.570 -0.029 0.000 3.444 403 I HA -0.033 4.137 4.170 -0.000 0.000 0.287 403 I C 1.368 177.526 176.117 0.070 0.000 1.302 403 I CA 0.425 61.736 61.300 0.019 0.000 1.368 403 I CB -0.183 37.785 38.000 -0.053 0.000 1.048 403 I HN 0.024 nan 8.210 nan 0.000 0.487 404 R N 1.554 122.062 120.500 0.014 0.000 2.200 404 R HA -0.033 4.306 4.340 -0.000 0.000 0.234 404 R C 1.554 177.883 176.300 0.050 0.000 1.127 404 R CA 1.251 57.364 56.100 0.022 0.000 0.989 404 R CB -0.181 30.095 30.300 -0.039 0.000 0.869 404 R HN 0.468 nan 8.270 nan 0.000 0.459 405 R N -0.990 119.549 120.500 0.065 0.000 2.509 405 R HA 0.090 4.430 4.340 -0.000 0.000 0.300 405 R C -0.506 175.866 176.300 0.120 0.000 0.985 405 R CA -0.359 55.780 56.100 0.066 0.000 1.092 405 R CB 0.392 30.715 30.300 0.039 0.000 1.237 405 R HN -0.007 nan 8.270 nan 0.000 0.546 406 F N 2.357 122.300 119.950 -0.010 0.000 2.685 406 F HA 0.077 4.604 4.527 -0.000 0.000 0.349 406 F C 1.301 177.100 175.800 -0.002 0.000 1.294 406 F CA -0.452 57.544 58.000 -0.006 0.000 1.201 406 F CB 0.253 39.251 39.000 -0.003 0.000 1.615 406 F HN -0.263 nan 8.300 nan 0.000 0.674 407 K N 2.376 122.638 120.400 -0.230 0.000 2.360 407 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 407 K C 1.824 178.214 176.600 -0.349 0.000 1.046 407 K CA 0.911 57.068 56.287 -0.216 0.000 0.940 407 K CB -0.468 31.947 32.500 -0.141 0.000 0.748 407 K HN 0.474 nan 8.250 nan 0.000 0.465 408 V N -0.526 118.947 119.914 -0.736 0.000 2.407 408 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 408 V C 1.008 176.880 176.094 -0.369 0.000 1.055 408 V CA 1.574 63.469 62.300 -0.674 0.000 1.049 408 V CB -0.235 30.926 31.823 -1.104 0.000 0.662 408 V HN 0.317 nan 8.190 nan 0.000 0.455 409 S N -1.083 114.444 115.700 -0.287 0.000 2.707 409 S HA 0.269 4.739 4.470 -0.000 0.000 0.312 409 S C 0.656 175.272 174.600 0.027 0.000 1.116 409 S CA -0.664 57.529 58.200 -0.011 0.000 1.078 409 S CB 1.445 64.742 63.200 0.163 0.000 0.997 409 S HN 0.257 nan 8.310 nan 0.000 0.477 410 Q N 3.031 122.833 119.800 0.002 0.000 2.096 410 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 410 Q C 2.033 178.059 176.000 0.043 0.000 0.982 410 Q CA 1.717 57.530 55.803 0.016 0.000 0.850 410 Q CB -0.398 28.343 28.738 0.005 0.000 0.901 410 Q HN 0.734 nan 8.270 nan 0.000 0.422 411 V N 1.054 120.997 119.914 0.049 0.000 2.295 411 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 411 V C 2.379 178.518 176.094 0.075 0.000 1.049 411 V CA 1.481 63.814 62.300 0.054 0.000 1.024 411 V CB -0.558 31.293 31.823 0.048 0.000 0.648 411 V HN 0.297 nan 8.190 nan 0.000 0.447 412 I N -0.743 119.892 120.570 0.108 0.000 2.208 412 I HA -0.334 3.835 4.170 -0.000 0.000 0.245 412 I C 2.535 178.725 176.117 0.122 0.000 1.097 412 I CA 1.881 63.259 61.300 0.130 0.000 1.363 412 I CB -0.328 37.802 38.000 0.217 0.000 1.051 412 I HN 0.308 nan 8.210 nan 0.000 0.413 413 M N 0.023 119.698 119.600 0.125 0.000 2.067 413 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 413 M C 2.333 178.678 176.300 0.076 0.000 1.069 413 M CA 1.880 57.238 55.300 0.098 0.000 1.117 413 M CB -0.515 32.130 32.600 0.075 0.000 1.334 413 M HN 0.182 nan 8.290 nan 0.000 0.407 414 E N 0.651 120.890 120.200 0.065 0.000 2.049 414 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 414 E C 1.926 178.564 176.600 0.063 0.000 1.007 414 E CA 1.593 58.027 56.400 0.056 0.000 0.809 414 E CB 0.112 29.839 29.700 0.045 0.000 0.749 414 E HN 0.392 nan 8.360 nan 0.000 0.450 415 K N 0.035 120.474 120.400 0.065 0.000 2.025 415 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 415 K C 2.495 179.147 176.600 0.087 0.000 1.049 415 K CA 1.519 57.847 56.287 0.068 0.000 0.933 415 K CB -0.207 32.330 32.500 0.061 0.000 0.714 415 K HN 0.163 nan 8.250 nan 0.000 0.438 416 S N 0.444 116.197 115.700 0.088 0.000 2.382 416 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 416 S C 2.068 176.750 174.600 0.137 0.000 1.027 416 S CA 1.663 59.924 58.200 0.101 0.000 0.991 416 S CB -0.621 62.622 63.200 0.071 0.000 0.823 416 S HN 0.147 nan 8.310 nan 0.000 0.469 417 T N 3.029 117.653 114.554 0.117 0.000 2.643 417 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 417 T C 1.850 176.652 174.700 0.171 0.000 1.045 417 T CA 1.637 63.822 62.100 0.143 0.000 1.155 417 T CB -0.491 68.437 68.868 0.099 0.000 0.863 417 T HN 0.310 nan 8.240 nan 0.000 0.420 418 M N 0.848 120.518 119.600 0.118 0.000 2.073 418 M HA -0.109 4.370 4.480 -0.000 0.000 0.258 418 M C 2.183 178.551 176.300 0.113 0.000 1.070 418 M CA 1.716 57.071 55.300 0.092 0.000 1.103 418 M CB -1.000 31.638 32.600 0.063 0.000 1.321 418 M HN 0.211 nan 8.290 nan 0.000 0.405 419 L N -0.113 121.200 121.223 0.150 0.000 2.017 419 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 419 L C 2.479 179.547 176.870 0.331 0.000 1.073 419 L CA 1.969 56.936 54.840 0.213 0.000 0.745 419 L CB -1.639 40.550 42.059 0.217 0.000 0.894 419 L HN 0.498 nan 8.230 nan 0.000 0.432 420 Y N 0.161 120.563 120.300 0.169 0.000 2.181 420 Y HA -0.279 4.271 4.550 -0.000 0.000 0.288 420 Y C 2.397 178.389 175.900 0.154 0.000 1.146 420 Y CA 1.904 60.099 58.100 0.157 0.000 1.164 420 Y CB -0.210 38.293 38.460 0.073 0.000 0.982 420 Y HN 0.307 nan 8.280 nan 0.000 0.515 421 N N 1.047 119.772 118.700 0.042 0.000 2.104 421 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 421 N C 1.850 177.275 175.510 -0.140 0.000 1.024 421 N CA 1.593 54.591 53.050 -0.087 0.000 0.853 421 N CB -0.503 38.001 38.487 0.029 0.000 1.008 421 N HN 0.461 nan 8.380 nan 0.000 0.424 422 K N 0.383 120.735 120.400 -0.079 0.000 1.987 422 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 422 K C 1.985 178.417 176.600 -0.281 0.000 1.051 422 K CA 1.458 57.632 56.287 -0.187 0.000 0.942 422 K CB -0.343 32.021 32.500 -0.227 0.000 0.722 422 K HN 0.039 nan 8.250 nan 0.000 0.444 423 F N 1.391 121.206 119.950 -0.223 0.000 2.095 423 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 423 F C 2.661 178.276 175.800 -0.309 0.000 1.104 423 F CA 1.643 59.504 58.000 -0.231 0.000 1.232 423 F CB -0.343 38.614 39.000 -0.070 0.000 0.987 423 F HN 0.132 nan 8.300 nan 0.000 0.475 424 K N 0.436 120.671 120.400 -0.275 0.000 2.103 424 K HA -0.270 4.050 4.320 -0.000 0.000 0.207 424 K C 1.844 178.203 176.600 -0.402 0.000 1.048 424 K CA 1.792 57.746 56.287 -0.555 0.000 0.930 424 K CB -0.364 31.653 32.500 -0.804 0.000 0.716 424 K HN 0.211 nan 8.250 nan 0.000 0.444 425 N N 0.698 119.223 118.700 -0.291 0.000 2.270 425 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 425 N C 1.797 177.172 175.510 -0.226 0.000 1.016 425 N CA 1.218 54.142 53.050 -0.210 0.000 0.870 425 N CB -0.037 38.349 38.487 -0.169 0.000 0.979 425 N HN 0.306 nan 8.380 nan 0.000 0.431 426 M N -2.152 117.230 119.600 -0.363 0.000 2.558 426 M HA 0.126 4.606 4.480 -0.000 0.000 0.255 426 M C 0.369 176.384 176.300 -0.475 0.000 1.113 426 M CA 0.987 56.026 55.300 -0.436 0.000 1.097 426 M CB -0.171 32.106 32.600 -0.538 0.000 1.426 426 M HN -0.053 nan 8.290 nan 0.000 0.488 427 F N 0.184 120.065 119.950 -0.114 0.000 2.530 427 F HA 0.172 4.699 4.527 -0.000 0.000 0.292 427 F C 1.822 177.648 175.800 0.043 0.000 1.109 427 F CA 0.151 58.145 58.000 -0.010 0.000 1.450 427 F CB -0.473 38.554 39.000 0.044 0.000 1.114 427 F HN 0.099 nan 8.300 nan 0.000 0.560 428 L N 0.324 121.616 121.223 0.116 0.000 2.141 428 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 428 L C 2.345 179.254 176.870 0.065 0.000 1.094 428 L CA 1.355 56.264 54.840 0.114 0.000 0.763 428 L CB -0.530 41.547 42.059 0.031 0.000 0.908 428 L HN 0.148 nan 8.230 nan 0.000 0.437 429 V N -3.711 116.207 119.914 0.006 0.000 2.992 429 V HA 0.345 4.465 4.120 -0.000 0.000 0.250 429 V C 1.392 177.490 176.094 0.006 0.000 1.090 429 V CA 0.292 62.587 62.300 -0.008 0.000 1.101 429 V CB -1.578 30.215 31.823 -0.049 0.000 0.743 429 V HN 0.254 nan 8.190 nan 0.000 0.468 430 G N 1.004 109.813 108.800 0.016 0.000 2.178 430 G HA2 0.123 4.083 3.960 -0.000 0.000 0.244 430 G HA3 0.123 4.083 3.960 -0.000 0.000 0.244 430 G C 0.435 175.372 174.900 0.060 0.000 1.213 430 G CA 0.428 45.551 45.100 0.039 0.000 0.912 430 G HN 0.673 nan 8.290 nan 0.000 0.474 431 E N 1.869 122.092 120.200 0.040 0.000 2.364 431 E HA 0.120 4.469 4.350 -0.000 0.000 0.196 431 E C 1.953 178.577 176.600 0.041 0.000 0.990 431 E CA 0.198 56.620 56.400 0.037 0.000 0.886 431 E CB 0.382 30.094 29.700 0.021 0.000 0.866 431 E HN 0.573 nan 8.360 nan 0.000 0.493 432 G N 1.070 109.898 108.800 0.046 0.000 2.486 432 G HA2 0.008 3.968 3.960 -0.000 0.000 0.272 432 G HA3 0.008 3.968 3.960 -0.000 0.000 0.272 432 G C -0.231 174.700 174.900 0.051 0.000 1.426 432 G CA -0.311 44.815 45.100 0.044 0.000 1.058 432 G HN -0.020 nan 8.290 nan 0.000 0.531 433 D N 0.379 120.805 120.400 0.044 0.000 2.517 433 D HA 0.320 4.960 4.640 -0.000 0.000 0.301 433 D C -0.067 176.257 176.300 0.041 0.000 1.202 433 D CA -0.077 53.947 54.000 0.039 0.000 0.910 433 D CB 0.753 41.569 40.800 0.026 0.000 1.021 433 D HN 0.344 nan 8.370 nan 0.000 0.499 434 S N -1.433 114.302 115.700 0.058 0.000 2.503 434 S HA 0.362 4.831 4.470 -0.000 0.000 0.301 434 S C 1.687 176.311 174.600 0.041 0.000 1.087 434 S CA -0.789 57.444 58.200 0.055 0.000 1.042 434 S CB 2.180 65.431 63.200 0.085 0.000 1.043 434 S HN -0.003 nan 8.310 nan 0.000 0.489 435 V N 1.554 121.473 119.914 0.009 0.000 2.242 435 V HA -0.315 3.805 4.120 -0.000 0.000 0.257 435 V C 2.094 178.162 176.094 -0.044 0.000 1.073 435 V CA 2.171 64.455 62.300 -0.026 0.000 1.058 435 V CB -1.783 30.013 31.823 -0.044 0.000 0.664 435 V HN 0.785 nan 8.190 nan 0.000 0.451 436 L N 0.152 121.342 121.223 -0.054 0.000 2.056 436 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 436 L C 2.671 179.616 176.870 0.126 0.000 1.078 436 L CA 2.001 56.770 54.840 -0.119 0.000 0.749 436 L CB -0.953 40.797 42.059 -0.516 0.000 0.901 436 L HN 0.368 nan 8.230 nan 0.000 0.433 437 E N -0.636 119.693 120.200 0.216 0.000 2.153 437 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 437 E C 2.251 178.948 176.600 0.161 0.000 0.988 437 E CA 1.133 57.694 56.400 0.268 0.000 0.811 437 E CB -0.044 29.781 29.700 0.210 0.000 0.746 437 E HN 0.283 nan 8.360 nan 0.000 0.466 438 V N 1.452 121.413 119.914 0.078 0.000 2.453 438 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 438 V C 2.271 178.356 176.094 -0.015 0.000 1.048 438 V CA 1.466 63.783 62.300 0.028 0.000 1.049 438 V CB -0.378 31.447 31.823 0.004 0.000 0.672 438 V HN 0.289 nan 8.190 nan 0.000 0.457 439 L N -2.139 119.033 121.223 -0.086 0.000 2.131 439 L HA 0.241 4.580 4.340 -0.000 0.000 0.206 439 L C 1.078 177.796 176.870 -0.254 0.000 1.087 439 L CA 1.246 55.946 54.840 -0.233 0.000 0.767 439 L CB -0.717 41.096 42.059 -0.410 0.000 0.917 439 L HN 0.078 nan 8.230 nan 0.000 0.441 440 F N 0.000 119.967 119.950 0.028 0.000 2.286 440 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 440 F CA 0.000 58.035 58.000 0.058 0.000 1.383 440 F CB 0.000 39.066 39.000 0.110 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574