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_W 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 0.000 174.617 174.600 0.028 0.000 1.055 347 S CA 0.000 58.220 58.200 0.033 0.000 1.107 347 S CB 0.000 63.214 63.200 0.024 0.000 0.593 348 M N 2.395 122.017 119.600 0.036 0.000 2.287 348 M HA 0.302 4.782 4.480 -0.000 0.000 0.266 348 M C 1.016 177.329 176.300 0.022 0.000 1.079 348 M CA 2.153 57.467 55.300 0.024 0.000 1.146 348 M CB -0.482 32.139 32.600 0.035 0.000 1.374 348 M HN 0.192 nan 8.290 nan 0.000 0.435 349 D N -0.128 120.341 120.400 0.115 0.000 2.149 349 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 349 D C 2.116 178.509 176.300 0.155 0.000 0.990 349 D CA 1.969 56.149 54.000 0.300 0.000 0.839 349 D CB -0.220 40.747 40.800 0.279 0.000 0.948 349 D HN 0.597 nan 8.370 nan 0.000 0.460 350 S N -0.516 115.233 115.700 0.081 0.000 2.425 350 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 350 S C 1.943 176.544 174.600 0.002 0.000 1.024 350 S CA 0.106 58.338 58.200 0.052 0.000 0.951 350 S CB 0.051 63.277 63.200 0.045 0.000 0.796 350 S HN 0.016 nan 8.310 nan 0.000 0.498 351 R N 1.190 121.678 120.500 -0.020 0.000 2.096 351 R HA 0.123 4.463 4.340 -0.000 0.000 0.235 351 R C 2.095 178.349 176.300 -0.077 0.000 1.127 351 R CA 1.140 57.220 56.100 -0.034 0.000 0.968 351 R CB -0.738 29.547 30.300 -0.025 0.000 0.861 351 R HN 0.501 nan 8.270 nan 0.000 0.440 352 L N 0.045 121.156 121.223 -0.186 0.000 2.095 352 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 352 L C 2.544 179.290 176.870 -0.207 0.000 1.080 352 L CA 1.048 55.700 54.840 -0.312 0.000 0.759 352 L CB -0.376 41.230 42.059 -0.755 0.000 0.914 352 L HN 0.182 nan 8.230 nan 0.000 0.439 353 Q N -0.388 119.334 119.800 -0.130 0.000 2.135 353 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 353 Q C 2.339 178.373 176.000 0.056 0.000 0.981 353 Q CA 1.435 57.281 55.803 0.072 0.000 0.856 353 Q CB -0.122 28.696 28.738 0.134 0.000 0.902 353 Q HN 0.314 nan 8.270 nan 0.000 0.425 354 R N 0.514 121.023 120.500 0.016 0.000 2.073 354 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 354 R C 2.154 178.460 176.300 0.011 0.000 1.134 354 R CA 1.272 57.378 56.100 0.010 0.000 0.952 354 R CB -0.217 30.084 30.300 0.001 0.000 0.850 354 R HN 0.301 nan 8.270 nan 0.000 0.433 355 I N -0.804 119.773 120.570 0.012 0.000 2.179 355 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 355 I C 2.583 178.739 176.117 0.065 0.000 1.088 355 I CA 1.415 62.730 61.300 0.025 0.000 1.357 355 I CB -0.683 37.327 38.000 0.017 0.000 1.051 355 I HN 0.396 nan 8.210 nan 0.000 0.409 356 H N 1.163 120.212 119.070 -0.036 0.000 2.319 356 H HA -0.214 4.342 4.556 0.000 0.000 0.299 356 H C 2.297 177.612 175.328 -0.022 0.000 1.092 356 H CA 1.570 57.602 56.048 -0.026 0.000 1.302 356 H CB 0.261 30.015 29.762 -0.012 0.000 1.373 356 H HN 0.356 nan 8.280 nan 0.000 0.497 357 A N 1.215 123.991 122.820 -0.074 0.000 1.908 357 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 357 A C 2.305 179.831 177.584 -0.097 0.000 1.181 357 A CA 1.626 53.586 52.037 -0.129 0.000 0.627 357 A CB -0.421 18.545 19.000 -0.056 0.000 0.818 357 A HN 0.472 nan 8.150 nan 0.000 0.445 358 E N 0.010 120.181 120.200 -0.048 0.000 2.070 358 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 358 E C 1.992 178.562 176.600 -0.050 0.000 1.004 358 E CA 1.439 57.817 56.400 -0.036 0.000 0.805 358 E CB -0.417 29.276 29.700 -0.013 0.000 0.744 358 E HN 0.730 nan 8.360 nan 0.000 0.451 359 I N 0.624 121.165 120.570 -0.047 0.000 2.127 359 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 359 I C 2.450 178.500 176.117 -0.112 0.000 1.075 359 I CA 1.322 62.587 61.300 -0.058 0.000 1.334 359 I CB -0.241 37.755 38.000 -0.007 0.000 1.040 359 I HN 0.011 nan 8.210 nan 0.000 0.405 360 K N 0.855 121.158 120.400 -0.162 0.000 2.044 360 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 360 K C 1.844 178.368 176.600 -0.127 0.000 1.049 360 K CA 1.652 57.833 56.287 -0.177 0.000 0.927 360 K CB -0.225 32.128 32.500 -0.246 0.000 0.713 360 K HN 0.238 nan 8.250 nan 0.000 0.443 361 N N -0.105 118.532 118.700 -0.104 0.000 2.309 361 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 361 N C 1.304 176.779 175.510 -0.060 0.000 1.018 361 N CA 1.447 54.454 53.050 -0.072 0.000 0.876 361 N CB -0.106 38.348 38.487 -0.056 0.000 0.972 361 N HN 0.240 nan 8.380 nan 0.000 0.434 362 S N -0.654 115.006 115.700 -0.067 0.000 2.593 362 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 362 S C 1.346 175.901 174.600 -0.076 0.000 0.966 362 S CA 0.000 58.168 58.200 -0.053 0.000 0.914 362 S CB 0.020 63.195 63.200 -0.042 0.000 0.776 362 S HN 0.185 nan 8.310 nan 0.000 0.523 363 L N 0.379 121.532 121.223 -0.117 0.000 2.906 363 L HA 0.307 4.647 4.340 -0.000 0.000 0.255 363 L C -0.026 176.783 176.870 -0.101 0.000 1.166 363 L CA -0.343 54.394 54.840 -0.172 0.000 0.977 363 L CB 0.206 42.070 42.059 -0.325 0.000 1.313 363 L HN 0.053 nan 8.230 nan 0.000 0.549 364 K N 1.038 121.400 120.400 -0.063 0.000 2.489 364 K HA 0.068 4.388 4.320 -0.000 0.000 0.278 364 K C 1.207 177.804 176.600 -0.006 0.000 1.000 364 K CA 0.099 56.365 56.287 -0.035 0.000 1.012 364 K CB 1.615 34.097 32.500 -0.030 0.000 0.903 364 K HN 0.125 nan 8.250 nan 0.000 0.485 365 I N 1.456 122.030 120.570 0.006 0.000 2.454 365 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 365 I C 1.162 177.294 176.117 0.026 0.000 1.156 365 I CA 1.366 62.684 61.300 0.029 0.000 1.433 365 I CB -0.255 37.761 38.000 0.027 0.000 1.082 365 I HN 0.595 nan 8.210 nan 0.000 0.432 366 D N -0.464 119.944 120.400 0.014 0.000 2.491 366 D HA 0.018 4.658 4.640 -0.000 0.000 0.228 366 D C 0.219 176.524 176.300 0.010 0.000 1.183 366 D CA -0.033 53.974 54.000 0.012 0.000 0.827 366 D CB -0.424 40.380 40.800 0.007 0.000 0.989 366 D HN 0.217 nan 8.370 nan 0.000 0.494 367 N N 0.715 119.422 118.700 0.012 0.000 3.091 367 N HA -0.002 4.737 4.740 -0.000 0.000 0.185 367 N C -1.521 173.996 175.510 0.012 0.000 1.398 367 N CA -0.391 52.665 53.050 0.009 0.000 0.938 367 N CB 0.269 38.755 38.487 -0.001 0.000 1.605 367 N HN 0.050 nan 8.380 nan 0.000 0.597 368 L N 2.036 123.279 121.223 0.032 0.000 2.315 368 L HA 0.422 4.762 4.340 -0.000 0.000 0.283 368 L C -0.318 176.578 176.870 0.042 0.000 1.089 368 L CA 0.520 55.391 54.840 0.052 0.000 0.833 368 L CB 0.638 42.759 42.059 0.103 0.000 1.170 368 L HN 0.184 nan 8.230 nan 0.000 0.442 369 D N 4.001 124.418 120.400 0.029 0.000 2.412 369 D HA 0.145 4.785 4.640 -0.000 0.000 0.276 369 D C 1.023 177.342 176.300 0.032 0.000 1.196 369 D CA -0.231 53.784 54.000 0.025 0.000 0.905 369 D CB 0.949 41.755 40.800 0.009 0.000 1.081 369 D HN 0.365 nan 8.370 nan 0.000 0.502 370 V N 3.245 123.195 119.914 0.059 0.000 2.282 370 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 370 V C 2.021 178.144 176.094 0.049 0.000 1.057 370 V CA 1.999 64.346 62.300 0.078 0.000 1.032 370 V CB -0.615 31.267 31.823 0.099 0.000 0.645 370 V HN 0.517 nan 8.190 nan 0.000 0.447 371 N N -0.394 118.328 118.700 0.036 0.000 2.120 371 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 371 N C 2.055 177.576 175.510 0.019 0.000 1.024 371 N CA 1.278 54.344 53.050 0.026 0.000 0.852 371 N CB -0.275 38.225 38.487 0.021 0.000 1.003 371 N HN 0.384 nan 8.380 nan 0.000 0.424 372 R N 0.651 121.159 120.500 0.013 0.000 2.103 372 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 372 R C 2.300 178.601 176.300 0.002 0.000 1.142 372 R CA 1.445 57.548 56.100 0.005 0.000 0.960 372 R CB -0.675 29.625 30.300 -0.001 0.000 0.858 372 R HN 0.364 nan 8.270 nan 0.000 0.439 373 C N 0.203 119.504 119.300 0.002 0.000 2.453 373 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 373 C C 2.565 177.562 174.990 0.011 0.000 1.262 373 C CA 0.608 59.622 59.018 -0.006 0.000 1.718 373 C CB -0.885 26.843 27.740 -0.020 0.000 2.031 373 C HN 0.588 nan 8.230 nan 0.000 0.480 374 I N 0.660 121.244 120.570 0.024 0.000 2.179 374 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 374 I C 2.570 178.701 176.117 0.023 0.000 1.088 374 I CA 1.906 63.224 61.300 0.030 0.000 1.357 374 I CB -0.791 37.230 38.000 0.035 0.000 1.051 374 I HN 0.473 nan 8.210 nan 0.000 0.409 375 E N 1.073 121.284 120.200 0.018 0.000 2.070 375 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 375 E C 2.343 178.952 176.600 0.015 0.000 1.004 375 E CA 1.500 57.909 56.400 0.014 0.000 0.805 375 E CB -0.235 29.471 29.700 0.010 0.000 0.744 375 E HN 0.538 nan 8.360 nan 0.000 0.451 376 A N 1.035 123.864 122.820 0.014 0.000 1.902 376 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 376 A C 2.185 179.786 177.584 0.028 0.000 1.181 376 A CA 1.075 53.122 52.037 0.017 0.000 0.623 376 A CB -0.590 18.417 19.000 0.011 0.000 0.818 376 A HN 0.143 nan 8.150 nan 0.000 0.443 377 L N -0.648 120.594 121.223 0.032 0.000 2.056 377 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 377 L C 2.087 178.981 176.870 0.040 0.000 1.078 377 L CA 1.429 56.296 54.840 0.046 0.000 0.749 377 L CB -0.649 41.438 42.059 0.048 0.000 0.901 377 L HN 0.322 nan 8.230 nan 0.000 0.433 378 D N -0.201 120.215 120.400 0.028 0.000 2.117 378 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 378 D C 1.994 178.302 176.300 0.015 0.000 0.987 378 D CA 1.124 55.136 54.000 0.019 0.000 0.829 378 D CB 0.031 40.840 40.800 0.014 0.000 0.961 378 D HN 0.358 nan 8.370 nan 0.000 0.460 379 E N 0.087 120.296 120.200 0.016 0.000 2.058 379 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 379 E C 2.120 178.730 176.600 0.017 0.000 0.997 379 E CA 0.624 57.032 56.400 0.012 0.000 0.801 379 E CB -0.100 29.606 29.700 0.011 0.000 0.746 379 E HN 0.060 nan 8.360 nan 0.000 0.450 380 L N 0.854 122.097 121.223 0.033 0.000 2.083 380 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 380 L C 2.227 179.121 176.870 0.039 0.000 1.083 380 L CA 2.155 57.029 54.840 0.057 0.000 0.752 380 L CB -0.742 41.376 42.059 0.099 0.000 0.899 380 L HN 0.199 nan 8.230 nan 0.000 0.433 381 A N -1.368 121.466 122.820 0.023 0.000 2.070 381 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 381 A C 2.163 179.727 177.584 -0.034 0.000 1.159 381 A CA 1.607 53.638 52.037 -0.010 0.000 0.656 381 A CB -0.751 18.248 19.000 -0.001 0.000 0.800 381 A HN 0.643 nan 8.150 nan 0.000 0.453 382 S N -1.479 114.208 115.700 -0.020 0.000 2.593 382 S HA 0.504 4.974 4.470 -0.000 0.000 0.236 382 S C 0.168 174.751 174.600 -0.027 0.000 0.991 382 S CA -0.578 57.606 58.200 -0.026 0.000 0.963 382 S CB -0.317 62.873 63.200 -0.016 0.000 0.865 382 S HN 0.289 nan 8.310 nan 0.000 0.488 383 L N 1.331 122.538 121.223 -0.025 0.000 2.360 383 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 383 L C -0.021 176.823 176.870 -0.043 0.000 1.057 383 L CA -0.754 54.073 54.840 -0.022 0.000 0.803 383 L CB 1.197 43.255 42.059 -0.001 0.000 1.207 383 L HN 0.144 nan 8.230 nan 0.000 0.445 384 Q N 1.486 121.265 119.800 -0.035 0.000 2.431 384 Q HA 0.364 4.704 4.340 -0.000 0.000 0.249 384 Q C -1.271 174.712 176.000 -0.028 0.000 1.025 384 Q CA -0.258 55.516 55.803 -0.048 0.000 0.835 384 Q CB 1.325 30.039 28.738 -0.040 0.000 1.207 384 Q HN 0.380 nan 8.270 nan 0.000 0.490 385 V N 3.659 123.552 119.914 -0.035 0.000 2.394 385 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 385 V C 0.443 176.539 176.094 0.003 0.000 1.031 385 V CA -0.669 61.642 62.300 0.019 0.000 0.881 385 V CB 1.246 33.135 31.823 0.110 0.000 0.982 385 V HN 0.895 nan 8.190 nan 0.000 0.451 386 T N 2.141 116.712 114.554 0.029 0.000 2.899 386 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 386 T C 1.099 175.831 174.700 0.053 0.000 1.033 386 T CA -0.236 61.879 62.100 0.026 0.000 1.084 386 T CB 0.873 69.762 68.868 0.035 0.000 0.979 386 T HN 0.582 nan 8.240 nan 0.000 0.532 387 M N 1.793 121.419 119.600 0.043 0.000 2.202 387 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 387 M C 2.311 178.702 176.300 0.153 0.000 1.063 387 M CA 1.608 56.964 55.300 0.093 0.000 1.097 387 M CB -0.380 32.279 32.600 0.099 0.000 1.382 387 M HN 0.778 nan 8.290 nan 0.000 0.413 388 Q N -0.414 119.451 119.800 0.107 0.000 2.291 388 Q HA -0.185 4.155 4.340 -0.000 0.000 0.205 388 Q C 1.615 177.679 176.000 0.106 0.000 0.970 388 Q CA 1.487 57.347 55.803 0.096 0.000 0.876 388 Q CB -0.590 28.188 28.738 0.066 0.000 0.935 388 Q HN 0.681 nan 8.270 nan 0.000 0.455 389 Q N 0.742 120.621 119.800 0.131 0.000 2.134 389 Q HA 0.169 4.509 4.340 -0.000 0.000 0.195 389 Q C 2.293 178.447 176.000 0.256 0.000 0.958 389 Q CA 0.927 56.843 55.803 0.188 0.000 0.840 389 Q CB -0.184 28.662 28.738 0.180 0.000 0.918 389 Q HN 0.442 nan 8.270 nan 0.000 0.467 390 A N 1.229 124.192 122.820 0.239 0.000 1.927 390 A HA -0.328 3.992 4.320 -0.000 0.000 0.220 390 A C 1.984 179.736 177.584 0.280 0.000 1.185 390 A CA 1.880 54.082 52.037 0.276 0.000 0.639 390 A CB -0.598 18.574 19.000 0.287 0.000 0.820 390 A HN 0.364 nan 8.150 nan 0.000 0.451 391 Q N -1.205 118.752 119.800 0.262 0.000 2.167 391 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 391 Q C 2.163 178.170 176.000 0.013 0.000 0.970 391 Q CA 1.273 57.168 55.803 0.153 0.000 0.855 391 Q CB -0.076 28.740 28.738 0.129 0.000 0.911 391 Q HN 0.426 nan 8.270 nan 0.000 0.438 392 K N 0.174 120.541 120.400 -0.055 0.000 2.097 392 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 392 K C 0.496 176.859 176.600 -0.395 0.000 1.050 392 K CA 1.037 57.166 56.287 -0.263 0.000 0.938 392 K CB 0.129 32.387 32.500 -0.403 0.000 0.718 392 K HN 0.339 nan 8.250 nan 0.000 0.442 393 H N 0.410 119.467 119.070 -0.021 0.000 2.557 393 H HA 0.080 4.636 4.556 0.000 0.000 0.236 393 H C 0.806 176.043 175.328 -0.151 0.000 1.676 393 H CA 0.035 56.026 56.048 -0.096 0.000 1.197 393 H CB 0.319 30.016 29.762 -0.108 0.000 1.604 393 H HN 0.031 nan 8.280 nan 0.000 0.509 394 T N 0.174 114.691 114.554 -0.062 0.000 2.896 394 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 394 T C 1.801 176.451 174.700 -0.084 0.000 1.050 394 T CA 0.845 62.914 62.100 -0.052 0.000 1.140 394 T CB 0.330 69.174 68.868 -0.041 0.000 0.877 394 T HN 0.538 nan 8.240 nan 0.000 0.457 395 E N 0.713 120.852 120.200 -0.102 0.000 2.110 395 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 395 E C 2.106 178.549 176.600 -0.261 0.000 0.988 395 E CA 0.996 57.339 56.400 -0.095 0.000 0.804 395 E CB -0.191 29.507 29.700 -0.002 0.000 0.745 395 E HN 0.483 nan 8.360 nan 0.000 0.458 396 M N 0.751 120.005 119.600 -0.577 0.000 2.132 396 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 396 M C 2.138 178.243 176.300 -0.325 0.000 1.065 396 M CA 1.409 56.209 55.300 -0.834 0.000 1.122 396 M CB -0.025 32.126 32.600 -0.748 0.000 1.365 396 M HN 0.069 nan 8.290 nan 0.000 0.411 397 I N -0.159 120.254 120.570 -0.262 0.000 2.151 397 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 397 I C 2.198 178.323 176.117 0.014 0.000 1.080 397 I CA 1.739 62.968 61.300 -0.118 0.000 1.339 397 I CB -0.923 37.053 38.000 -0.039 0.000 1.039 397 I HN 0.350 nan 8.210 nan 0.000 0.409 398 T N 0.132 114.678 114.554 -0.012 0.000 2.652 398 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 398 T C 1.913 176.599 174.700 -0.024 0.000 1.039 398 T CA 2.237 64.332 62.100 -0.009 0.000 1.153 398 T CB -0.442 68.427 68.868 0.002 0.000 0.863 398 T HN 0.385 nan 8.240 nan 0.000 0.428 399 T N 2.461 117.022 114.554 0.013 0.000 2.699 399 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 399 T C 1.967 176.670 174.700 0.006 0.000 1.036 399 T CA 0.967 63.100 62.100 0.055 0.000 1.147 399 T CB -0.519 68.485 68.868 0.226 0.000 0.862 399 T HN 0.250 nan 8.240 nan 0.000 0.446 400 L N 0.601 121.826 121.223 0.004 0.000 1.989 400 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 400 L C 2.746 179.569 176.870 -0.078 0.000 1.071 400 L CA 1.613 56.466 54.840 0.021 0.000 0.749 400 L CB -0.538 41.589 42.059 0.114 0.000 0.890 400 L HN 0.236 nan 8.230 nan 0.000 0.431 401 K N 0.643 120.899 120.400 -0.240 0.000 2.063 401 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 401 K C 2.252 178.708 176.600 -0.240 0.000 1.048 401 K CA 1.768 57.738 56.287 -0.528 0.000 0.928 401 K CB -0.041 32.066 32.500 -0.655 0.000 0.713 401 K HN 0.128 nan 8.250 nan 0.000 0.442 402 K N 1.215 121.540 120.400 -0.125 0.000 2.002 402 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 402 K C 2.041 178.629 176.600 -0.021 0.000 1.048 402 K CA 1.888 58.140 56.287 -0.058 0.000 0.930 402 K CB -0.289 32.192 32.500 -0.032 0.000 0.714 402 K HN 0.430 nan 8.250 nan 0.000 0.438 403 I N -2.003 118.556 120.570 -0.019 0.000 3.444 403 I HA -0.029 4.141 4.170 -0.000 0.000 0.287 403 I C 1.381 177.547 176.117 0.082 0.000 1.302 403 I CA 0.408 61.726 61.300 0.029 0.000 1.368 403 I CB -0.181 37.794 38.000 -0.042 0.000 1.048 403 I HN 0.018 nan 8.210 nan 0.000 0.487 404 R N 1.559 122.077 120.500 0.029 0.000 2.200 404 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 404 R C 1.537 177.875 176.300 0.062 0.000 1.127 404 R CA 1.270 57.393 56.100 0.038 0.000 0.989 404 R CB -0.190 30.102 30.300 -0.013 0.000 0.869 404 R HN 0.470 nan 8.270 nan 0.000 0.459 405 R N -1.003 119.543 120.500 0.077 0.000 2.509 405 R HA 0.089 4.429 4.340 -0.000 0.000 0.300 405 R C -0.519 175.859 176.300 0.129 0.000 0.985 405 R CA -0.362 55.784 56.100 0.076 0.000 1.092 405 R CB 0.402 30.731 30.300 0.049 0.000 1.237 405 R HN -0.009 nan 8.270 nan 0.000 0.546 406 F N 2.454 122.403 119.950 -0.003 0.000 2.662 406 F HA 0.081 4.608 4.527 -0.000 0.000 0.343 406 F C 1.311 177.112 175.800 0.002 0.000 1.302 406 F CA -0.472 57.528 58.000 0.000 0.000 1.142 406 F CB 0.292 39.294 39.000 0.002 0.000 1.524 406 F HN -0.269 nan 8.300 nan 0.000 0.668 407 K N 2.535 122.803 120.400 -0.220 0.000 2.360 407 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 407 K C 1.849 178.240 176.600 -0.348 0.000 1.046 407 K CA 0.873 57.033 56.287 -0.212 0.000 0.940 407 K CB -0.496 31.922 32.500 -0.136 0.000 0.748 407 K HN 0.473 nan 8.250 nan 0.000 0.465 408 V N -0.394 119.080 119.914 -0.734 0.000 2.407 408 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 408 V C 1.073 176.941 176.094 -0.378 0.000 1.055 408 V CA 1.571 63.463 62.300 -0.680 0.000 1.049 408 V CB -0.243 30.910 31.823 -1.116 0.000 0.662 408 V HN 0.311 nan 8.190 nan 0.000 0.455 409 S N -1.098 114.421 115.700 -0.301 0.000 2.707 409 S HA 0.268 4.738 4.470 -0.000 0.000 0.312 409 S C 0.654 175.266 174.600 0.020 0.000 1.116 409 S CA -0.666 57.521 58.200 -0.022 0.000 1.078 409 S CB 1.443 64.734 63.200 0.151 0.000 0.997 409 S HN 0.257 nan 8.310 nan 0.000 0.477 410 Q N 3.011 122.810 119.800 -0.002 0.000 2.112 410 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 410 Q C 2.032 178.056 176.000 0.041 0.000 0.987 410 Q CA 1.751 57.563 55.803 0.014 0.000 0.858 410 Q CB -0.403 28.337 28.738 0.003 0.000 0.905 410 Q HN 0.736 nan 8.270 nan 0.000 0.420 411 V N 1.034 120.976 119.914 0.046 0.000 2.295 411 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 411 V C 2.378 178.516 176.094 0.074 0.000 1.049 411 V CA 1.464 63.796 62.300 0.052 0.000 1.024 411 V CB -0.555 31.295 31.823 0.046 0.000 0.648 411 V HN 0.295 nan 8.190 nan 0.000 0.447 412 I N -0.737 119.898 120.570 0.109 0.000 2.208 412 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 412 I C 2.541 178.733 176.117 0.125 0.000 1.097 412 I CA 1.886 63.267 61.300 0.134 0.000 1.363 412 I CB -0.328 37.808 38.000 0.227 0.000 1.051 412 I HN 0.305 nan 8.210 nan 0.000 0.413 413 M N 0.032 119.709 119.600 0.128 0.000 2.067 413 M HA -0.262 4.218 4.480 -0.000 0.000 0.260 413 M C 2.335 178.681 176.300 0.078 0.000 1.069 413 M CA 1.902 57.262 55.300 0.101 0.000 1.117 413 M CB -0.525 32.121 32.600 0.077 0.000 1.334 413 M HN 0.184 nan 8.290 nan 0.000 0.407 414 E N 0.614 120.853 120.200 0.064 0.000 2.049 414 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 414 E C 1.927 178.562 176.600 0.058 0.000 1.007 414 E CA 1.589 58.020 56.400 0.053 0.000 0.809 414 E CB 0.115 29.839 29.700 0.041 0.000 0.749 414 E HN 0.393 nan 8.360 nan 0.000 0.450 415 K N 0.004 120.441 120.400 0.060 0.000 2.025 415 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 415 K C 2.490 179.138 176.600 0.079 0.000 1.049 415 K CA 1.469 57.791 56.287 0.060 0.000 0.933 415 K CB -0.182 32.351 32.500 0.055 0.000 0.714 415 K HN 0.157 nan 8.250 nan 0.000 0.438 416 S N 0.431 116.183 115.700 0.088 0.000 2.382 416 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 416 S C 2.064 176.748 174.600 0.140 0.000 1.027 416 S CA 1.658 59.922 58.200 0.107 0.000 0.991 416 S CB -0.620 62.629 63.200 0.082 0.000 0.823 416 S HN 0.142 nan 8.310 nan 0.000 0.469 417 T N 3.029 117.655 114.554 0.119 0.000 2.643 417 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 417 T C 1.850 176.645 174.700 0.159 0.000 1.045 417 T CA 1.653 63.841 62.100 0.146 0.000 1.155 417 T CB -0.492 68.438 68.868 0.103 0.000 0.863 417 T HN 0.309 nan 8.240 nan 0.000 0.420 418 M N 0.852 120.511 119.600 0.099 0.000 2.073 418 M HA -0.106 4.374 4.480 -0.000 0.000 0.258 418 M C 2.172 178.509 176.300 0.061 0.000 1.070 418 M CA 1.701 57.037 55.300 0.060 0.000 1.103 418 M CB -1.015 31.605 32.600 0.035 0.000 1.321 418 M HN 0.210 nan 8.290 nan 0.000 0.405 419 L N -0.159 121.125 121.223 0.102 0.000 2.046 419 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 419 L C 2.432 179.450 176.870 0.247 0.000 1.077 419 L CA 1.904 56.822 54.840 0.131 0.000 0.747 419 L CB -1.587 40.581 42.059 0.182 0.000 0.896 419 L HN 0.471 nan 8.230 nan 0.000 0.432 420 Y N 0.491 120.884 120.300 0.155 0.000 2.081 420 Y HA -0.363 4.187 4.550 -0.000 0.000 0.280 420 Y C 2.424 178.391 175.900 0.111 0.000 1.163 420 Y CA 2.053 60.256 58.100 0.171 0.000 1.135 420 Y CB -0.162 38.359 38.460 0.102 0.000 0.970 420 Y HN 0.329 nan 8.280 nan 0.000 0.498 421 N N 0.919 119.576 118.700 -0.071 0.000 2.192 421 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 421 N C 1.765 177.126 175.510 -0.248 0.000 1.013 421 N CA 1.733 54.656 53.050 -0.211 0.000 0.863 421 N CB -0.476 37.971 38.487 -0.066 0.000 0.990 421 N HN 0.508 nan 8.380 nan 0.000 0.430 422 K N 0.219 120.492 120.400 -0.212 0.000 2.002 422 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 422 K C 1.807 178.138 176.600 -0.449 0.000 1.048 422 K CA 1.091 57.176 56.287 -0.335 0.000 0.930 422 K CB -0.198 32.054 32.500 -0.414 0.000 0.714 422 K HN -0.027 nan 8.250 nan 0.000 0.438 423 F N 1.621 121.392 119.950 -0.299 0.000 2.102 423 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 423 F C 2.546 178.032 175.800 -0.523 0.000 1.105 423 F CA 1.493 59.252 58.000 -0.402 0.000 1.239 423 F CB -0.434 38.445 39.000 -0.202 0.000 0.991 423 F HN 0.052 nan 8.300 nan 0.000 0.474 424 K N 0.434 120.596 120.400 -0.396 0.000 2.059 424 K HA -0.305 4.015 4.320 -0.000 0.000 0.212 424 K C 1.877 178.146 176.600 -0.551 0.000 1.050 424 K CA 2.039 57.862 56.287 -0.774 0.000 0.927 424 K CB -0.417 31.546 32.500 -0.895 0.000 0.714 424 K HN 0.221 nan 8.250 nan 0.000 0.447 425 N N 0.155 118.628 118.700 -0.378 0.000 2.381 425 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 425 N C 1.635 177.006 175.510 -0.231 0.000 1.025 425 N CA 1.038 53.936 53.050 -0.253 0.000 0.888 425 N CB 0.047 38.409 38.487 -0.209 0.000 0.965 425 N HN 0.320 nan 8.380 nan 0.000 0.438 426 M N -2.474 116.923 119.600 -0.339 0.000 2.428 426 M HA 0.258 4.738 4.480 -0.000 0.000 0.239 426 M C 0.080 176.176 176.300 -0.339 0.000 1.121 426 M CA 0.432 55.526 55.300 -0.343 0.000 1.019 426 M CB 0.128 32.478 32.600 -0.417 0.000 1.485 426 M HN -0.106 nan 8.290 nan 0.000 0.484 427 F N 0.332 120.241 119.950 -0.067 0.000 2.619 427 F HA 0.207 4.734 4.527 0.000 0.000 0.293 427 F C 1.610 177.455 175.800 0.075 0.000 1.119 427 F CA 0.173 58.200 58.000 0.046 0.000 1.445 427 F CB -0.187 38.915 39.000 0.170 0.000 1.119 427 F HN 0.173 nan 8.300 nan 0.000 0.573 428 L N 0.306 121.621 121.223 0.154 0.000 2.610 428 L HA 0.081 4.421 4.340 -0.000 0.000 0.232 428 L C 1.630 178.538 176.870 0.063 0.000 1.149 428 L CA 0.831 55.747 54.840 0.127 0.000 0.872 428 L CB -0.596 41.499 42.059 0.059 0.000 0.992 428 L HN 0.098 nan 8.230 nan 0.000 0.447 429 V N -4.833 115.101 119.914 0.034 0.000 3.604 429 V HA 0.541 4.661 4.120 -0.000 0.000 0.277 429 V C 1.103 177.215 176.094 0.029 0.000 1.399 429 V CA 0.158 62.464 62.300 0.011 0.000 1.034 429 V CB -0.550 31.253 31.823 -0.033 0.000 0.824 429 V HN 0.171 nan 8.190 nan 0.000 0.439 430 G N 0.981 109.821 108.800 0.067 0.000 2.378 430 G HA2 0.437 4.397 3.960 -0.000 0.000 0.255 430 G HA3 0.437 4.397 3.960 -0.000 0.000 0.255 430 G C 0.259 175.210 174.900 0.085 0.000 1.270 430 G CA -0.095 45.057 45.100 0.086 0.000 0.876 430 G HN 0.501 nan 8.290 nan 0.000 0.521 431 E N 2.070 122.306 120.200 0.060 0.000 2.548 431 E HA 0.143 4.493 4.350 -0.000 0.000 0.206 431 E C 1.426 178.052 176.600 0.044 0.000 1.005 431 E CA -0.221 56.208 56.400 0.049 0.000 0.951 431 E CB 1.084 30.804 29.700 0.033 0.000 1.035 431 E HN 0.531 nan 8.360 nan 0.000 0.470 432 G N 0.970 109.802 108.800 0.053 0.000 2.582 432 G HA2 0.103 4.063 3.960 -0.000 0.000 0.232 432 G HA3 0.103 4.063 3.960 -0.000 0.000 0.232 432 G C -0.038 174.886 174.900 0.040 0.000 1.458 432 G CA -0.235 44.891 45.100 0.044 0.000 1.062 432 G HN -0.024 nan 8.290 nan 0.000 0.566 433 D N 0.348 120.767 120.400 0.032 0.000 2.656 433 D HA 0.300 4.940 4.640 -0.000 0.000 0.303 433 D C -0.229 176.079 176.300 0.012 0.000 1.199 433 D CA -0.055 53.957 54.000 0.019 0.000 0.797 433 D CB 0.878 41.684 40.800 0.012 0.000 1.170 433 D HN 0.351 nan 8.370 nan 0.000 0.509 434 S N -1.604 114.105 115.700 0.015 0.000 2.607 434 S HA 0.401 4.871 4.470 -0.000 0.000 0.303 434 S C 1.751 176.330 174.600 -0.036 0.000 1.086 434 S CA -0.757 57.441 58.200 -0.004 0.000 0.995 434 S CB 2.077 65.285 63.200 0.013 0.000 1.084 434 S HN -0.034 nan 8.310 nan 0.000 0.507 435 V N 0.716 120.592 119.914 -0.063 0.000 2.252 435 V HA -0.289 3.831 4.120 -0.000 0.000 0.255 435 V C 2.049 178.051 176.094 -0.153 0.000 1.071 435 V CA 2.144 64.384 62.300 -0.100 0.000 1.050 435 V CB -1.748 30.012 31.823 -0.106 0.000 0.654 435 V HN 0.782 nan 8.190 nan 0.000 0.448 436 L N -0.051 121.045 121.223 -0.212 0.000 2.179 436 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 436 L C 2.558 179.349 176.870 -0.132 0.000 1.096 436 L CA 1.616 56.249 54.840 -0.345 0.000 0.779 436 L CB -0.901 40.678 42.059 -0.800 0.000 0.922 436 L HN 0.316 nan 8.230 nan 0.000 0.443 437 E N -0.308 119.890 120.200 -0.004 0.000 2.110 437 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 437 E C 2.259 178.904 176.600 0.074 0.000 0.988 437 E CA 1.163 57.651 56.400 0.147 0.000 0.804 437 E CB -0.099 29.683 29.700 0.137 0.000 0.745 437 E HN 0.249 nan 8.360 nan 0.000 0.458 438 V N 1.446 121.353 119.914 -0.011 0.000 2.667 438 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 438 V C 2.135 178.175 176.094 -0.090 0.000 1.065 438 V CA 1.417 63.694 62.300 -0.038 0.000 1.083 438 V CB -0.267 31.526 31.823 -0.050 0.000 0.692 438 V HN 0.293 nan 8.190 nan 0.000 0.468 439 L N -2.996 118.110 121.223 -0.195 0.000 2.416 439 L HA 0.392 4.732 4.340 -0.000 0.000 0.216 439 L C 0.704 177.312 176.870 -0.436 0.000 1.098 439 L CA 1.036 55.660 54.840 -0.361 0.000 0.840 439 L CB -0.298 41.447 42.059 -0.524 0.000 0.981 439 L HN 0.054 nan 8.230 nan 0.000 0.462 440 F N 0.000 119.957 119.950 0.012 0.000 2.286 440 F HA 0.000 4.527 4.527 0.000 0.000 0.279 440 F CA 0.000 58.029 58.000 0.048 0.000 1.383 440 F CB 0.000 39.062 39.000 0.104 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574