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_K 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 0.000 174.622 174.600 0.036 0.000 1.055 347 S CA 0.000 58.223 58.200 0.039 0.000 1.107 347 S CB 0.000 63.216 63.200 0.027 0.000 0.593 348 M N 2.396 122.021 119.600 0.042 0.000 2.287 348 M HA 0.302 4.782 4.480 -0.001 0.000 0.266 348 M C 1.015 177.342 176.300 0.044 0.000 1.079 348 M CA 2.163 57.480 55.300 0.029 0.000 1.146 348 M CB -0.482 32.135 32.600 0.029 0.000 1.374 348 M HN 0.191 nan 8.290 nan 0.000 0.435 349 D N -0.127 120.354 120.400 0.136 0.000 2.149 349 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 349 D C 2.119 178.565 176.300 0.243 0.000 0.990 349 D CA 1.958 56.140 54.000 0.303 0.000 0.839 349 D CB -0.218 40.721 40.800 0.231 0.000 0.948 349 D HN 0.599 nan 8.370 nan 0.000 0.460 350 S N -0.511 115.262 115.700 0.123 0.000 2.425 350 S HA -0.008 4.461 4.470 -0.001 0.000 0.225 350 S C 1.943 176.577 174.600 0.056 0.000 1.024 350 S CA 0.106 58.361 58.200 0.092 0.000 0.951 350 S CB 0.054 63.291 63.200 0.061 0.000 0.796 350 S HN 0.015 nan 8.310 nan 0.000 0.498 351 R N 1.191 121.708 120.500 0.028 0.000 2.096 351 R HA 0.123 4.463 4.340 -0.001 0.000 0.235 351 R C 2.100 178.386 176.300 -0.022 0.000 1.127 351 R CA 1.147 57.248 56.100 0.003 0.000 0.968 351 R CB -0.743 29.554 30.300 -0.005 0.000 0.861 351 R HN 0.502 nan 8.270 nan 0.000 0.440 352 L N 0.065 121.235 121.223 -0.089 0.000 2.095 352 L HA -0.120 4.219 4.340 -0.001 0.000 0.204 352 L C 2.549 179.402 176.870 -0.029 0.000 1.080 352 L CA 1.065 55.790 54.840 -0.191 0.000 0.759 352 L CB -0.385 41.247 42.059 -0.711 0.000 0.914 352 L HN 0.184 nan 8.230 nan 0.000 0.439 353 Q N -0.384 119.471 119.800 0.091 0.000 2.135 353 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 353 Q C 2.337 178.405 176.000 0.113 0.000 0.981 353 Q CA 1.442 57.351 55.803 0.176 0.000 0.856 353 Q CB -0.130 28.712 28.738 0.173 0.000 0.902 353 Q HN 0.317 nan 8.270 nan 0.000 0.425 354 R N 0.509 121.049 120.500 0.067 0.000 2.073 354 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 354 R C 2.151 178.474 176.300 0.039 0.000 1.134 354 R CA 1.281 57.406 56.100 0.041 0.000 0.952 354 R CB -0.211 30.105 30.300 0.027 0.000 0.850 354 R HN 0.300 nan 8.270 nan 0.000 0.433 355 I N -0.833 119.763 120.570 0.044 0.000 2.179 355 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 355 I C 2.576 178.744 176.117 0.085 0.000 1.088 355 I CA 1.389 62.718 61.300 0.047 0.000 1.357 355 I CB -0.680 37.342 38.000 0.036 0.000 1.051 355 I HN 0.394 nan 8.210 nan 0.000 0.409 356 H N 1.169 120.236 119.070 -0.006 0.000 2.319 356 H HA -0.221 4.334 4.556 -0.001 0.000 0.299 356 H C 2.295 177.618 175.328 -0.008 0.000 1.092 356 H CA 1.588 57.634 56.048 -0.004 0.000 1.302 356 H CB 0.260 30.033 29.762 0.018 0.000 1.373 356 H HN 0.359 nan 8.280 nan 0.000 0.497 357 A N 1.207 123.991 122.820 -0.059 0.000 1.908 357 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 357 A C 2.306 179.837 177.584 -0.088 0.000 1.181 357 A CA 1.631 53.597 52.037 -0.118 0.000 0.627 357 A CB -0.427 18.546 19.000 -0.045 0.000 0.818 357 A HN 0.471 nan 8.150 nan 0.000 0.445 358 E N 0.003 120.180 120.200 -0.038 0.000 2.070 358 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 358 E C 1.989 178.562 176.600 -0.045 0.000 1.004 358 E CA 1.444 57.827 56.400 -0.029 0.000 0.805 358 E CB -0.415 29.282 29.700 -0.005 0.000 0.744 358 E HN 0.730 nan 8.360 nan 0.000 0.451 359 I N 0.603 121.148 120.570 -0.042 0.000 2.127 359 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 359 I C 2.445 178.496 176.117 -0.110 0.000 1.075 359 I CA 1.303 62.570 61.300 -0.056 0.000 1.334 359 I CB -0.234 37.763 38.000 -0.006 0.000 1.040 359 I HN 0.009 nan 8.210 nan 0.000 0.405 360 K N 0.864 121.168 120.400 -0.159 0.000 2.044 360 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 360 K C 1.843 178.367 176.600 -0.125 0.000 1.049 360 K CA 1.659 57.842 56.287 -0.174 0.000 0.927 360 K CB -0.233 32.122 32.500 -0.242 0.000 0.713 360 K HN 0.236 nan 8.250 nan 0.000 0.443 361 N N -0.099 118.540 118.700 -0.101 0.000 2.309 361 N HA -0.099 4.641 4.740 -0.001 0.000 0.182 361 N C 1.305 176.780 175.510 -0.058 0.000 1.018 361 N CA 1.454 54.462 53.050 -0.070 0.000 0.876 361 N CB -0.114 38.341 38.487 -0.053 0.000 0.972 361 N HN 0.242 nan 8.380 nan 0.000 0.434 362 S N -0.647 115.014 115.700 -0.065 0.000 2.593 362 S HA 0.191 4.661 4.470 -0.001 0.000 0.217 362 S C 1.353 175.908 174.600 -0.075 0.000 0.966 362 S CA 0.008 58.177 58.200 -0.052 0.000 0.914 362 S CB 0.021 63.197 63.200 -0.041 0.000 0.776 362 S HN 0.186 nan 8.310 nan 0.000 0.523 363 L N 0.373 121.526 121.223 -0.117 0.000 2.906 363 L HA 0.307 4.646 4.340 -0.001 0.000 0.255 363 L C -0.027 176.782 176.870 -0.101 0.000 1.166 363 L CA -0.344 54.393 54.840 -0.172 0.000 0.977 363 L CB 0.198 42.060 42.059 -0.328 0.000 1.313 363 L HN 0.051 nan 8.230 nan 0.000 0.549 364 K N 1.052 121.414 120.400 -0.062 0.000 2.489 364 K HA 0.069 4.389 4.320 -0.001 0.000 0.278 364 K C 1.211 177.808 176.600 -0.005 0.000 1.000 364 K CA 0.098 56.365 56.287 -0.034 0.000 1.012 364 K CB 1.624 34.107 32.500 -0.029 0.000 0.903 364 K HN 0.125 nan 8.250 nan 0.000 0.485 365 I N 1.460 122.035 120.570 0.007 0.000 2.361 365 I HA -0.282 3.888 4.170 -0.001 0.000 0.251 365 I C 1.171 177.304 176.117 0.027 0.000 1.133 365 I CA 1.386 62.704 61.300 0.030 0.000 1.413 365 I CB -0.250 37.766 38.000 0.028 0.000 1.073 365 I HN 0.597 nan 8.210 nan 0.000 0.424 366 D N -0.458 119.951 120.400 0.014 0.000 2.491 366 D HA 0.018 4.657 4.640 -0.001 0.000 0.228 366 D C 0.213 176.519 176.300 0.010 0.000 1.183 366 D CA -0.031 53.977 54.000 0.012 0.000 0.827 366 D CB -0.428 40.376 40.800 0.007 0.000 0.989 366 D HN 0.221 nan 8.370 nan 0.000 0.494 367 N N 0.727 119.435 118.700 0.013 0.000 2.968 367 N HA -0.004 4.735 4.740 -0.001 0.000 0.192 367 N C -1.510 174.008 175.510 0.013 0.000 1.357 367 N CA -0.390 52.665 53.050 0.010 0.000 1.069 367 N CB 0.261 38.748 38.487 -0.000 0.000 1.596 367 N HN 0.049 nan 8.380 nan 0.000 0.588 368 L N 2.035 123.278 121.223 0.033 0.000 2.369 368 L HA 0.417 4.756 4.340 -0.001 0.000 0.279 368 L C -0.314 176.582 176.870 0.043 0.000 1.108 368 L CA 0.528 55.400 54.840 0.053 0.000 0.852 368 L CB 0.620 42.741 42.059 0.105 0.000 1.169 368 L HN 0.184 nan 8.230 nan 0.000 0.452 369 D N 4.012 124.430 120.400 0.030 0.000 2.412 369 D HA 0.145 4.785 4.640 -0.001 0.000 0.276 369 D C 1.014 177.335 176.300 0.034 0.000 1.196 369 D CA -0.234 53.782 54.000 0.026 0.000 0.905 369 D CB 0.969 41.775 40.800 0.011 0.000 1.081 369 D HN 0.366 nan 8.370 nan 0.000 0.502 370 V N 3.294 123.244 119.914 0.060 0.000 2.282 370 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 370 V C 2.023 178.147 176.094 0.050 0.000 1.057 370 V CA 1.970 64.317 62.300 0.078 0.000 1.032 370 V CB -0.609 31.274 31.823 0.099 0.000 0.645 370 V HN 0.517 nan 8.190 nan 0.000 0.447 371 N N -0.383 118.340 118.700 0.038 0.000 2.120 371 N HA -0.198 4.542 4.740 -0.001 0.000 0.188 371 N C 2.058 177.581 175.510 0.021 0.000 1.024 371 N CA 1.263 54.330 53.050 0.028 0.000 0.852 371 N CB -0.272 38.229 38.487 0.023 0.000 1.003 371 N HN 0.380 nan 8.380 nan 0.000 0.424 372 R N 0.656 121.166 120.500 0.015 0.000 2.103 372 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 372 R C 2.296 178.599 176.300 0.005 0.000 1.142 372 R CA 1.461 57.566 56.100 0.008 0.000 0.960 372 R CB -0.687 29.614 30.300 0.002 0.000 0.858 372 R HN 0.364 nan 8.270 nan 0.000 0.439 373 C N 0.211 119.513 119.300 0.003 0.000 2.453 373 C HA -0.013 4.447 4.460 -0.001 0.000 0.277 373 C C 2.571 177.569 174.990 0.013 0.000 1.262 373 C CA 0.587 59.603 59.018 -0.005 0.000 1.718 373 C CB -0.885 26.843 27.740 -0.020 0.000 2.031 373 C HN 0.585 nan 8.230 nan 0.000 0.480 374 I N 0.637 121.222 120.570 0.025 0.000 2.179 374 I HA -0.199 3.970 4.170 -0.001 0.000 0.242 374 I C 2.573 178.706 176.117 0.026 0.000 1.088 374 I CA 1.896 63.216 61.300 0.032 0.000 1.357 374 I CB -0.800 37.222 38.000 0.037 0.000 1.051 374 I HN 0.468 nan 8.210 nan 0.000 0.409 375 E N 1.086 121.299 120.200 0.021 0.000 2.070 375 E HA -0.261 4.088 4.350 -0.001 0.000 0.197 375 E C 2.340 178.951 176.600 0.018 0.000 1.004 375 E CA 1.530 57.941 56.400 0.018 0.000 0.805 375 E CB -0.243 29.465 29.700 0.014 0.000 0.744 375 E HN 0.536 nan 8.360 nan 0.000 0.451 376 A N 1.035 123.866 122.820 0.017 0.000 1.902 376 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 376 A C 2.189 179.792 177.584 0.031 0.000 1.181 376 A CA 1.094 53.143 52.037 0.020 0.000 0.623 376 A CB -0.602 18.407 19.000 0.015 0.000 0.818 376 A HN 0.145 nan 8.150 nan 0.000 0.443 377 L N -0.654 120.590 121.223 0.034 0.000 2.046 377 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 377 L C 2.108 179.005 176.870 0.045 0.000 1.077 377 L CA 1.454 56.322 54.840 0.047 0.000 0.747 377 L CB -0.652 41.437 42.059 0.048 0.000 0.896 377 L HN 0.324 nan 8.230 nan 0.000 0.432 378 D N -0.228 120.193 120.400 0.034 0.000 2.117 378 D HA -0.219 4.420 4.640 -0.001 0.000 0.197 378 D C 1.988 178.301 176.300 0.022 0.000 0.987 378 D CA 1.138 55.154 54.000 0.027 0.000 0.829 378 D CB 0.030 40.842 40.800 0.021 0.000 0.961 378 D HN 0.361 nan 8.370 nan 0.000 0.460 379 E N 0.160 120.372 120.200 0.021 0.000 2.038 379 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 379 E C 2.157 178.769 176.600 0.020 0.000 1.000 379 E CA 0.664 57.074 56.400 0.017 0.000 0.803 379 E CB -0.133 29.576 29.700 0.015 0.000 0.750 379 E HN 0.083 nan 8.360 nan 0.000 0.448 380 L N 0.854 122.098 121.223 0.036 0.000 2.079 380 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 380 L C 2.212 179.113 176.870 0.051 0.000 1.081 380 L CA 2.251 57.124 54.840 0.055 0.000 0.752 380 L CB -0.679 41.433 42.059 0.089 0.000 0.896 380 L HN 0.200 nan 8.230 nan 0.000 0.433 381 A N -1.048 121.798 122.820 0.043 0.000 2.019 381 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 381 A C 2.281 179.860 177.584 -0.008 0.000 1.164 381 A CA 1.525 53.575 52.037 0.022 0.000 0.644 381 A CB -0.904 18.112 19.000 0.026 0.000 0.805 381 A HN 0.664 nan 8.150 nan 0.000 0.449 382 S N -0.873 114.824 115.700 -0.005 0.000 2.631 382 S HA 0.388 4.857 4.470 -0.001 0.000 0.217 382 S C 0.262 174.847 174.600 -0.025 0.000 0.958 382 S CA -0.398 57.793 58.200 -0.015 0.000 0.920 382 S CB -0.493 62.702 63.200 -0.008 0.000 0.776 382 S HN 0.334 nan 8.310 nan 0.000 0.517 383 L N 1.832 123.038 121.223 -0.028 0.000 2.295 383 L HA 0.495 4.835 4.340 -0.001 0.000 0.285 383 L C 0.020 176.848 176.870 -0.069 0.000 1.035 383 L CA -0.780 54.037 54.840 -0.037 0.000 0.806 383 L CB 1.240 43.286 42.059 -0.022 0.000 1.214 383 L HN 0.087 nan 8.230 nan 0.000 0.426 384 Q N 2.831 122.592 119.800 -0.066 0.000 2.381 384 Q HA 0.238 4.577 4.340 -0.001 0.000 0.243 384 Q C -1.080 174.867 176.000 -0.089 0.000 1.154 384 Q CA -0.004 55.747 55.803 -0.087 0.000 0.899 384 Q CB 0.603 29.301 28.738 -0.067 0.000 1.396 384 Q HN 0.416 nan 8.270 nan 0.000 0.485 385 V N 4.567 124.400 119.914 -0.135 0.000 2.347 385 V HA 0.340 4.460 4.120 -0.001 0.000 0.280 385 V C 0.410 176.425 176.094 -0.132 0.000 1.021 385 V CA -0.630 61.604 62.300 -0.109 0.000 0.847 385 V CB 1.014 32.775 31.823 -0.104 0.000 0.990 385 V HN 0.899 nan 8.190 nan 0.000 0.444 386 T N 2.124 116.638 114.554 -0.067 0.000 2.900 386 T HA 0.173 4.523 4.350 -0.001 0.000 0.307 386 T C 1.270 175.937 174.700 -0.054 0.000 1.065 386 T CA 0.091 62.151 62.100 -0.067 0.000 1.105 386 T CB 0.752 69.605 68.868 -0.025 0.000 0.979 386 T HN 0.685 nan 8.240 nan 0.000 0.544 387 M N 1.533 121.075 119.600 -0.098 0.000 2.213 387 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 387 M C 2.279 178.647 176.300 0.114 0.000 1.062 387 M CA 1.465 56.709 55.300 -0.092 0.000 1.105 387 M CB -0.383 32.109 32.600 -0.180 0.000 1.385 387 M HN 0.764 nan 8.290 nan 0.000 0.417 388 Q N 0.324 120.175 119.800 0.084 0.000 2.079 388 Q HA -0.222 4.118 4.340 -0.001 0.000 0.200 388 Q C 1.789 177.868 176.000 0.132 0.000 0.974 388 Q CA 1.869 57.737 55.803 0.108 0.000 0.840 388 Q CB -0.931 27.847 28.738 0.067 0.000 0.898 388 Q HN 0.705 nan 8.270 nan 0.000 0.430 389 Q N 0.868 120.745 119.800 0.129 0.000 2.119 389 Q HA -0.017 4.322 4.340 -0.001 0.000 0.201 389 Q C 2.213 178.393 176.000 0.299 0.000 0.972 389 Q CA 1.528 57.443 55.803 0.186 0.000 0.847 389 Q CB -0.251 28.571 28.738 0.140 0.000 0.903 389 Q HN 0.541 nan 8.270 nan 0.000 0.433 390 A N 0.755 123.756 122.820 0.302 0.000 1.972 390 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 390 A C 1.903 179.713 177.584 0.376 0.000 1.169 390 A CA 1.417 53.714 52.037 0.433 0.000 0.635 390 A CB -0.379 18.954 19.000 0.554 0.000 0.810 390 A HN 0.344 nan 8.150 nan 0.000 0.446 391 Q N -0.725 119.257 119.800 0.304 0.000 2.170 391 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 391 Q C 2.083 178.111 176.000 0.045 0.000 0.976 391 Q CA 1.328 57.225 55.803 0.157 0.000 0.858 391 Q CB -0.095 28.721 28.738 0.130 0.000 0.907 391 Q HN 0.455 nan 8.270 nan 0.000 0.433 392 K N 0.137 120.545 120.400 0.013 0.000 2.283 392 K HA -0.103 4.217 4.320 -0.001 0.000 0.202 392 K C 0.254 176.594 176.600 -0.432 0.000 1.048 392 K CA 0.923 57.080 56.287 -0.216 0.000 0.948 392 K CB 0.255 32.580 32.500 -0.292 0.000 0.742 392 K HN 0.399 nan 8.250 nan 0.000 0.458 393 H N -0.334 118.742 119.070 0.010 0.000 2.505 393 H HA 0.053 4.608 4.556 -0.001 0.000 0.260 393 H C 0.960 176.216 175.328 -0.120 0.000 1.232 393 H CA -0.058 55.955 56.048 -0.059 0.000 0.991 393 H CB 0.640 30.371 29.762 -0.053 0.000 1.729 393 H HN 0.044 nan 8.280 nan 0.000 0.561 394 T N -0.009 114.525 114.554 -0.034 0.000 2.867 394 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 394 T C 1.663 176.311 174.700 -0.087 0.000 1.057 394 T CA 1.325 63.392 62.100 -0.053 0.000 1.136 394 T CB 0.260 69.097 68.868 -0.051 0.000 0.874 394 T HN 0.489 nan 8.240 nan 0.000 0.466 395 E N 0.339 120.478 120.200 -0.102 0.000 2.110 395 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 395 E C 2.151 178.594 176.600 -0.261 0.000 0.988 395 E CA 1.143 57.485 56.400 -0.097 0.000 0.804 395 E CB -0.237 29.460 29.700 -0.005 0.000 0.745 395 E HN 0.537 nan 8.360 nan 0.000 0.458 396 M N 0.812 120.067 119.600 -0.574 0.000 2.132 396 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 396 M C 2.142 178.234 176.300 -0.346 0.000 1.065 396 M CA 1.414 56.212 55.300 -0.837 0.000 1.122 396 M CB -0.031 32.134 32.600 -0.725 0.000 1.365 396 M HN 0.070 nan 8.290 nan 0.000 0.411 397 I N -0.180 120.212 120.570 -0.297 0.000 2.194 397 I HA -0.330 3.840 4.170 -0.001 0.000 0.246 397 I C 2.200 178.317 176.117 -0.000 0.000 1.093 397 I CA 1.724 62.898 61.300 -0.210 0.000 1.355 397 I CB -0.891 37.004 38.000 -0.175 0.000 1.046 397 I HN 0.351 nan 8.210 nan 0.000 0.413 398 T N 0.130 114.677 114.554 -0.012 0.000 2.652 398 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 398 T C 1.912 176.613 174.700 0.002 0.000 1.039 398 T CA 2.227 64.336 62.100 0.015 0.000 1.153 398 T CB -0.428 68.446 68.868 0.010 0.000 0.863 398 T HN 0.383 nan 8.240 nan 0.000 0.428 399 T N 2.477 117.045 114.554 0.023 0.000 2.699 399 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 399 T C 1.961 176.668 174.700 0.012 0.000 1.036 399 T CA 0.988 63.125 62.100 0.061 0.000 1.147 399 T CB -0.525 68.479 68.868 0.226 0.000 0.862 399 T HN 0.249 nan 8.240 nan 0.000 0.446 400 L N 0.586 121.813 121.223 0.006 0.000 1.989 400 L HA -0.154 4.185 4.340 -0.001 0.000 0.211 400 L C 2.744 179.589 176.870 -0.042 0.000 1.071 400 L CA 1.625 56.478 54.840 0.022 0.000 0.749 400 L CB -0.538 41.564 42.059 0.071 0.000 0.890 400 L HN 0.238 nan 8.230 nan 0.000 0.431 401 K N 0.621 120.939 120.400 -0.136 0.000 2.074 401 K HA -0.275 4.045 4.320 -0.001 0.000 0.209 401 K C 2.248 178.718 176.600 -0.216 0.000 1.048 401 K CA 1.775 57.802 56.287 -0.432 0.000 0.926 401 K CB -0.037 32.174 32.500 -0.481 0.000 0.713 401 K HN 0.129 nan 8.250 nan 0.000 0.444 402 K N 1.196 121.534 120.400 -0.103 0.000 2.002 402 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 402 K C 2.035 178.622 176.600 -0.022 0.000 1.048 402 K CA 1.838 58.094 56.287 -0.052 0.000 0.930 402 K CB -0.275 32.210 32.500 -0.026 0.000 0.714 402 K HN 0.425 nan 8.250 nan 0.000 0.438 403 I N -1.956 118.602 120.570 -0.019 0.000 3.444 403 I HA -0.029 4.140 4.170 -0.001 0.000 0.287 403 I C 1.351 177.511 176.117 0.073 0.000 1.302 403 I CA 0.408 61.722 61.300 0.024 0.000 1.368 403 I CB -0.175 37.797 38.000 -0.047 0.000 1.048 403 I HN 0.016 nan 8.210 nan 0.000 0.487 404 R N 1.553 122.062 120.500 0.016 0.000 2.200 404 R HA -0.033 4.307 4.340 -0.001 0.000 0.234 404 R C 1.543 177.870 176.300 0.046 0.000 1.127 404 R CA 1.240 57.351 56.100 0.018 0.000 0.989 404 R CB -0.185 30.085 30.300 -0.050 0.000 0.869 404 R HN 0.467 nan 8.270 nan 0.000 0.459 405 R N -0.973 119.566 120.500 0.064 0.000 2.509 405 R HA 0.090 4.429 4.340 -0.001 0.000 0.300 405 R C -0.512 175.861 176.300 0.122 0.000 0.985 405 R CA -0.360 55.779 56.100 0.065 0.000 1.092 405 R CB 0.393 30.716 30.300 0.038 0.000 1.237 405 R HN -0.008 nan 8.270 nan 0.000 0.546 406 F N 2.322 122.266 119.950 -0.010 0.000 2.685 406 F HA 0.080 4.606 4.527 -0.001 0.000 0.349 406 F C 1.298 177.097 175.800 -0.002 0.000 1.294 406 F CA -0.477 57.520 58.000 -0.005 0.000 1.201 406 F CB 0.241 39.240 39.000 -0.002 0.000 1.615 406 F HN -0.259 nan 8.300 nan 0.000 0.674 407 K N 2.330 122.598 120.400 -0.220 0.000 2.360 407 K HA -0.090 4.229 4.320 -0.001 0.000 0.201 407 K C 1.831 178.223 176.600 -0.347 0.000 1.046 407 K CA 0.942 57.101 56.287 -0.213 0.000 0.940 407 K CB -0.450 31.967 32.500 -0.139 0.000 0.748 407 K HN 0.475 nan 8.250 nan 0.000 0.465 408 V N -0.538 118.937 119.914 -0.731 0.000 2.392 408 V HA -0.121 3.998 4.120 -0.001 0.000 0.249 408 V C 1.001 176.868 176.094 -0.379 0.000 1.059 408 V CA 1.596 63.489 62.300 -0.679 0.000 1.051 408 V CB -0.241 30.915 31.823 -1.112 0.000 0.658 408 V HN 0.323 nan 8.190 nan 0.000 0.455 409 S N -1.082 114.437 115.700 -0.302 0.000 2.707 409 S HA 0.267 4.736 4.470 -0.001 0.000 0.312 409 S C 0.663 175.275 174.600 0.020 0.000 1.116 409 S CA -0.666 57.521 58.200 -0.023 0.000 1.078 409 S CB 1.432 64.722 63.200 0.151 0.000 0.997 409 S HN 0.260 nan 8.310 nan 0.000 0.477 410 Q N 3.012 122.810 119.800 -0.002 0.000 2.112 410 Q HA -0.099 4.241 4.340 -0.001 0.000 0.206 410 Q C 2.022 178.046 176.000 0.040 0.000 0.987 410 Q CA 1.743 57.554 55.803 0.013 0.000 0.858 410 Q CB -0.393 28.347 28.738 0.003 0.000 0.905 410 Q HN 0.735 nan 8.270 nan 0.000 0.420 411 V N 0.991 120.933 119.914 0.047 0.000 2.295 411 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 411 V C 2.371 178.509 176.094 0.074 0.000 1.049 411 V CA 1.439 63.771 62.300 0.053 0.000 1.024 411 V CB -0.538 31.314 31.823 0.048 0.000 0.648 411 V HN 0.294 nan 8.190 nan 0.000 0.447 412 I N -0.735 119.901 120.570 0.109 0.000 2.208 412 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 412 I C 2.535 178.726 176.117 0.123 0.000 1.097 412 I CA 1.851 63.231 61.300 0.133 0.000 1.363 412 I CB -0.320 37.814 38.000 0.224 0.000 1.051 412 I HN 0.305 nan 8.210 nan 0.000 0.413 413 M N 0.030 119.704 119.600 0.125 0.000 2.067 413 M HA -0.261 4.218 4.480 -0.001 0.000 0.260 413 M C 2.329 178.673 176.300 0.073 0.000 1.069 413 M CA 1.893 57.251 55.300 0.096 0.000 1.117 413 M CB -0.520 32.123 32.600 0.072 0.000 1.334 413 M HN 0.187 nan 8.290 nan 0.000 0.407 414 E N 0.632 120.870 120.200 0.063 0.000 2.038 414 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 414 E C 1.928 178.565 176.600 0.062 0.000 1.000 414 E CA 1.566 57.999 56.400 0.054 0.000 0.803 414 E CB 0.118 29.844 29.700 0.044 0.000 0.750 414 E HN 0.394 nan 8.360 nan 0.000 0.448 415 K N 0.032 120.470 120.400 0.064 0.000 2.025 415 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 415 K C 2.488 179.140 176.600 0.086 0.000 1.049 415 K CA 1.486 57.813 56.287 0.067 0.000 0.933 415 K CB -0.193 32.344 32.500 0.061 0.000 0.714 415 K HN 0.157 nan 8.250 nan 0.000 0.438 416 S N 0.429 116.181 115.700 0.087 0.000 2.399 416 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 416 S C 2.058 176.735 174.600 0.130 0.000 1.022 416 S CA 1.650 59.910 58.200 0.100 0.000 0.983 416 S CB -0.599 62.644 63.200 0.072 0.000 0.803 416 S HN 0.143 nan 8.310 nan 0.000 0.480 417 T N 3.016 117.634 114.554 0.108 0.000 2.643 417 T HA -0.055 4.294 4.350 -0.001 0.000 0.264 417 T C 1.849 176.649 174.700 0.167 0.000 1.045 417 T CA 1.632 63.808 62.100 0.128 0.000 1.155 417 T CB -0.486 68.434 68.868 0.087 0.000 0.863 417 T HN 0.311 nan 8.240 nan 0.000 0.420 418 M N 0.876 120.546 119.600 0.118 0.000 2.073 418 M HA -0.107 4.372 4.480 -0.001 0.000 0.258 418 M C 2.180 178.552 176.300 0.121 0.000 1.070 418 M CA 1.702 57.059 55.300 0.096 0.000 1.103 418 M CB -1.013 31.627 32.600 0.065 0.000 1.321 418 M HN 0.209 nan 8.290 nan 0.000 0.405 419 L N -0.105 121.210 121.223 0.154 0.000 2.046 419 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 419 L C 2.450 179.524 176.870 0.340 0.000 1.077 419 L CA 1.923 56.890 54.840 0.213 0.000 0.747 419 L CB -1.619 40.568 42.059 0.213 0.000 0.896 419 L HN 0.483 nan 8.230 nan 0.000 0.432 420 Y N 0.332 120.735 120.300 0.173 0.000 2.181 420 Y HA -0.280 4.269 4.550 -0.001 0.000 0.288 420 Y C 2.380 178.380 175.900 0.166 0.000 1.146 420 Y CA 1.973 60.171 58.100 0.163 0.000 1.164 420 Y CB -0.191 38.316 38.460 0.079 0.000 0.982 420 Y HN 0.320 nan 8.280 nan 0.000 0.515 421 N N 0.878 119.643 118.700 0.107 0.000 2.205 421 N HA -0.208 4.531 4.740 -0.001 0.000 0.186 421 N C 1.825 177.274 175.510 -0.102 0.000 1.015 421 N CA 1.418 54.449 53.050 -0.032 0.000 0.862 421 N CB -0.414 38.106 38.487 0.055 0.000 0.986 421 N HN 0.469 nan 8.380 nan 0.000 0.429 422 K N 0.471 120.839 120.400 -0.053 0.000 2.009 422 K HA -0.126 4.194 4.320 -0.001 0.000 0.210 422 K C 1.865 178.293 176.600 -0.286 0.000 1.049 422 K CA 1.174 57.358 56.287 -0.172 0.000 0.929 422 K CB -0.211 32.167 32.500 -0.203 0.000 0.714 422 K HN 0.012 nan 8.250 nan 0.000 0.440 423 F N 1.548 121.355 119.950 -0.238 0.000 2.051 423 F HA -0.180 4.346 4.527 -0.001 0.000 0.296 423 F C 2.659 178.235 175.800 -0.372 0.000 1.122 423 F CA 1.633 59.466 58.000 -0.279 0.000 1.201 423 F CB -0.457 38.475 39.000 -0.114 0.000 0.978 423 F HN 0.074 nan 8.300 nan 0.000 0.472 424 K N 0.546 120.769 120.400 -0.295 0.000 2.089 424 K HA -0.325 3.995 4.320 -0.001 0.000 0.210 424 K C 1.904 178.217 176.600 -0.478 0.000 1.048 424 K CA 2.132 58.041 56.287 -0.630 0.000 0.926 424 K CB -0.472 31.573 32.500 -0.759 0.000 0.714 424 K HN 0.219 nan 8.250 nan 0.000 0.448 425 N N 0.636 119.147 118.700 -0.315 0.000 2.120 425 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 425 N C 1.929 177.299 175.510 -0.232 0.000 1.024 425 N CA 1.907 54.823 53.050 -0.225 0.000 0.852 425 N CB -0.141 38.242 38.487 -0.173 0.000 1.003 425 N HN 0.365 nan 8.380 nan 0.000 0.424 426 M N -1.989 117.404 119.600 -0.345 0.000 2.476 426 M HA 0.037 4.516 4.480 -0.001 0.000 0.262 426 M C 0.677 176.744 176.300 -0.388 0.000 1.079 426 M CA 1.214 56.280 55.300 -0.391 0.000 1.104 426 M CB -0.282 32.017 32.600 -0.502 0.000 1.409 426 M HN -0.036 nan 8.290 nan 0.000 0.467 427 F N 0.538 120.407 119.950 -0.135 0.000 2.387 427 F HA 0.107 4.633 4.527 -0.001 0.000 0.294 427 F C 1.932 177.741 175.800 0.014 0.000 1.093 427 F CA 0.408 58.388 58.000 -0.033 0.000 1.420 427 F CB -0.629 38.378 39.000 0.012 0.000 1.086 427 F HN 0.145 nan 8.300 nan 0.000 0.531 428 L N 0.290 121.556 121.223 0.071 0.000 2.291 428 L HA -0.026 4.313 4.340 -0.001 0.000 0.214 428 L C 2.000 178.902 176.870 0.054 0.000 1.120 428 L CA 1.249 56.142 54.840 0.088 0.000 0.799 428 L CB -0.506 41.552 42.059 -0.001 0.000 0.925 428 L HN 0.123 nan 8.230 nan 0.000 0.446 429 V N -4.217 115.699 119.914 0.003 0.000 3.661 429 V HA 0.480 4.599 4.120 -0.001 0.000 0.271 429 V C 1.264 177.360 176.094 0.003 0.000 1.315 429 V CA 0.133 62.428 62.300 -0.009 0.000 1.072 429 V CB -1.005 30.788 31.823 -0.049 0.000 0.830 429 V HN 0.214 nan 8.190 nan 0.000 0.443 430 G N 1.166 109.979 108.800 0.023 0.000 2.321 430 G HA2 0.203 4.162 3.960 -0.001 0.000 0.237 430 G HA3 0.203 4.162 3.960 -0.001 0.000 0.237 430 G C 0.497 175.433 174.900 0.059 0.000 1.282 430 G CA 0.448 45.575 45.100 0.045 0.000 0.886 430 G HN 0.614 nan 8.290 nan 0.000 0.528 431 E N 2.027 122.252 120.200 0.041 0.000 2.102 431 E HA 0.053 4.402 4.350 -0.001 0.000 0.190 431 E C 2.009 178.635 176.600 0.043 0.000 0.971 431 E CA 0.431 56.852 56.400 0.036 0.000 0.821 431 E CB 0.081 29.793 29.700 0.020 0.000 0.777 431 E HN 0.541 nan 8.360 nan 0.000 0.460 432 G N 1.484 110.312 108.800 0.048 0.000 2.514 432 G HA2 0.024 3.983 3.960 -0.001 0.000 0.245 432 G HA3 0.024 3.983 3.960 -0.001 0.000 0.245 432 G C -0.345 174.585 174.900 0.051 0.000 1.488 432 G CA -0.310 44.816 45.100 0.045 0.000 1.063 432 G HN -0.017 nan 8.290 nan 0.000 0.557 433 D N 0.548 120.975 120.400 0.045 0.000 2.434 433 D HA 0.413 5.052 4.640 -0.001 0.000 0.275 433 D C -0.346 175.978 176.300 0.039 0.000 1.172 433 D CA -0.081 53.942 54.000 0.038 0.000 0.916 433 D CB 0.976 41.791 40.800 0.025 0.000 1.041 433 D HN 0.366 nan 8.370 nan 0.000 0.501 434 S N -1.372 114.360 115.700 0.053 0.000 2.549 434 S HA 0.375 4.844 4.470 -0.001 0.000 0.280 434 S C 1.456 176.069 174.600 0.021 0.000 1.109 434 S CA -0.802 57.425 58.200 0.044 0.000 0.905 434 S CB 1.962 65.208 63.200 0.076 0.000 1.081 434 S HN 0.006 nan 8.310 nan 0.000 0.477 435 V N 1.269 121.174 119.914 -0.015 0.000 2.243 435 V HA -0.327 3.792 4.120 -0.001 0.000 0.258 435 V C 2.069 178.108 176.094 -0.091 0.000 1.073 435 V CA 2.258 64.523 62.300 -0.057 0.000 1.069 435 V CB -1.812 29.966 31.823 -0.075 0.000 0.681 435 V HN 0.779 nan 8.190 nan 0.000 0.457 436 L N 0.146 121.289 121.223 -0.133 0.000 2.027 436 L HA -0.075 4.265 4.340 -0.001 0.000 0.206 436 L C 2.685 179.602 176.870 0.078 0.000 1.074 436 L CA 2.062 56.770 54.840 -0.220 0.000 0.745 436 L CB -0.990 40.598 42.059 -0.786 0.000 0.898 436 L HN 0.364 nan 8.230 nan 0.000 0.433 437 E N -0.489 119.822 120.200 0.185 0.000 2.097 437 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 437 E C 2.241 178.940 176.600 0.165 0.000 1.000 437 E CA 1.597 58.160 56.400 0.272 0.000 0.804 437 E CB -0.175 29.654 29.700 0.215 0.000 0.740 437 E HN 0.273 nan 8.360 nan 0.000 0.454 438 V N 1.435 121.390 119.914 0.070 0.000 2.427 438 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 438 V C 2.261 178.341 176.094 -0.024 0.000 1.051 438 V CA 1.554 63.867 62.300 0.021 0.000 1.048 438 V CB -0.454 31.366 31.823 -0.005 0.000 0.666 438 V HN 0.307 nan 8.190 nan 0.000 0.456 439 L N -2.405 118.753 121.223 -0.108 0.000 2.341 439 L HA 0.282 4.621 4.340 -0.001 0.000 0.214 439 L C 0.907 177.591 176.870 -0.311 0.000 1.115 439 L CA 1.036 55.715 54.840 -0.268 0.000 0.820 439 L CB -0.730 41.065 42.059 -0.440 0.000 0.944 439 L HN 0.086 nan 8.230 nan 0.000 0.452 440 F N 0.000 119.963 119.950 0.021 0.000 2.286 440 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 440 F CA 0.000 58.028 58.000 0.047 0.000 1.383 440 F CB 0.000 39.052 39.000 0.087 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574