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_C 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 0.000 174.621 174.600 0.035 0.000 1.055 347 S CA 0.000 58.222 58.200 0.037 0.000 1.107 347 S CB 0.000 63.216 63.200 0.027 0.000 0.593 348 M N 2.379 122.004 119.600 0.042 0.000 2.287 348 M HA 0.308 4.788 4.480 -0.000 0.000 0.266 348 M C 1.014 177.340 176.300 0.043 0.000 1.079 348 M CA 2.153 57.472 55.300 0.031 0.000 1.146 348 M CB -0.475 32.146 32.600 0.035 0.000 1.374 348 M HN 0.185 nan 8.290 nan 0.000 0.435 349 D N -0.109 120.366 120.400 0.125 0.000 2.149 349 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 349 D C 2.120 178.544 176.300 0.207 0.000 0.990 349 D CA 1.963 56.125 54.000 0.269 0.000 0.839 349 D CB -0.220 40.713 40.800 0.223 0.000 0.948 349 D HN 0.600 nan 8.370 nan 0.000 0.460 350 S N -0.504 115.260 115.700 0.107 0.000 2.425 350 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 350 S C 1.945 176.572 174.600 0.045 0.000 1.024 350 S CA 0.107 58.354 58.200 0.079 0.000 0.951 350 S CB 0.049 63.282 63.200 0.055 0.000 0.796 350 S HN 0.014 nan 8.310 nan 0.000 0.498 351 R N 1.190 121.704 120.500 0.022 0.000 2.096 351 R HA 0.118 4.458 4.340 -0.000 0.000 0.235 351 R C 2.100 178.386 176.300 -0.023 0.000 1.127 351 R CA 1.156 57.257 56.100 0.001 0.000 0.968 351 R CB -0.746 29.552 30.300 -0.004 0.000 0.861 351 R HN 0.502 nan 8.270 nan 0.000 0.440 352 L N 0.049 121.223 121.223 -0.083 0.000 2.095 352 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 352 L C 2.551 179.390 176.870 -0.051 0.000 1.080 352 L CA 1.058 55.791 54.840 -0.179 0.000 0.759 352 L CB -0.387 41.306 42.059 -0.610 0.000 0.914 352 L HN 0.184 nan 8.230 nan 0.000 0.439 353 Q N -0.380 119.450 119.800 0.048 0.000 2.135 353 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 353 Q C 2.338 178.395 176.000 0.096 0.000 0.981 353 Q CA 1.455 57.342 55.803 0.140 0.000 0.856 353 Q CB -0.131 28.696 28.738 0.148 0.000 0.902 353 Q HN 0.315 nan 8.270 nan 0.000 0.425 354 R N 0.504 121.036 120.500 0.054 0.000 2.073 354 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 354 R C 2.153 178.472 176.300 0.031 0.000 1.134 354 R CA 1.287 57.407 56.100 0.033 0.000 0.952 354 R CB -0.214 30.098 30.300 0.021 0.000 0.850 354 R HN 0.301 nan 8.270 nan 0.000 0.433 355 I N -0.843 119.748 120.570 0.035 0.000 2.179 355 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 355 I C 2.577 178.740 176.117 0.076 0.000 1.088 355 I CA 1.389 62.713 61.300 0.040 0.000 1.357 355 I CB -0.678 37.339 38.000 0.029 0.000 1.051 355 I HN 0.393 nan 8.210 nan 0.000 0.409 356 H N 1.172 120.229 119.070 -0.021 0.000 2.319 356 H HA -0.221 4.335 4.556 0.000 0.000 0.299 356 H C 2.299 177.616 175.328 -0.018 0.000 1.092 356 H CA 1.590 57.627 56.048 -0.019 0.000 1.302 356 H CB 0.255 30.015 29.762 -0.004 0.000 1.373 356 H HN 0.357 nan 8.280 nan 0.000 0.497 357 A N 1.216 123.998 122.820 -0.064 0.000 1.908 357 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 357 A C 2.304 179.832 177.584 -0.093 0.000 1.181 357 A CA 1.649 53.612 52.037 -0.123 0.000 0.627 357 A CB -0.434 18.537 19.000 -0.049 0.000 0.818 357 A HN 0.476 nan 8.150 nan 0.000 0.445 358 E N -0.010 120.164 120.200 -0.042 0.000 2.070 358 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 358 E C 1.990 178.561 176.600 -0.049 0.000 1.004 358 E CA 1.448 57.829 56.400 -0.033 0.000 0.805 358 E CB -0.410 29.285 29.700 -0.009 0.000 0.744 358 E HN 0.732 nan 8.360 nan 0.000 0.451 359 I N 0.596 121.138 120.570 -0.048 0.000 2.142 359 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 359 I C 2.447 178.495 176.117 -0.115 0.000 1.078 359 I CA 1.288 62.551 61.300 -0.061 0.000 1.343 359 I CB -0.233 37.760 38.000 -0.012 0.000 1.046 359 I HN 0.008 nan 8.210 nan 0.000 0.405 360 K N 0.871 121.171 120.400 -0.166 0.000 2.044 360 K HA -0.187 4.132 4.320 -0.000 0.000 0.210 360 K C 1.845 178.368 176.600 -0.129 0.000 1.049 360 K CA 1.677 57.856 56.287 -0.180 0.000 0.927 360 K CB -0.232 32.118 32.500 -0.250 0.000 0.713 360 K HN 0.233 nan 8.250 nan 0.000 0.443 361 N N -0.090 118.547 118.700 -0.104 0.000 2.309 361 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 361 N C 1.303 176.778 175.510 -0.059 0.000 1.018 361 N CA 1.455 54.462 53.050 -0.072 0.000 0.876 361 N CB -0.121 38.333 38.487 -0.055 0.000 0.972 361 N HN 0.243 nan 8.380 nan 0.000 0.434 362 S N -0.671 114.989 115.700 -0.066 0.000 2.593 362 S HA 0.193 4.663 4.470 -0.000 0.000 0.217 362 S C 1.341 175.896 174.600 -0.075 0.000 0.966 362 S CA 0.003 58.172 58.200 -0.052 0.000 0.914 362 S CB 0.017 63.192 63.200 -0.041 0.000 0.776 362 S HN 0.187 nan 8.310 nan 0.000 0.523 363 L N 0.341 121.494 121.223 -0.116 0.000 2.906 363 L HA 0.307 4.647 4.340 -0.000 0.000 0.255 363 L C -0.029 176.782 176.870 -0.098 0.000 1.166 363 L CA -0.349 54.389 54.840 -0.169 0.000 0.977 363 L CB 0.203 42.066 42.059 -0.327 0.000 1.313 363 L HN 0.050 nan 8.230 nan 0.000 0.549 364 K N 1.082 121.445 120.400 -0.062 0.000 2.489 364 K HA 0.064 4.383 4.320 -0.000 0.000 0.278 364 K C 1.215 177.813 176.600 -0.004 0.000 1.000 364 K CA 0.114 56.380 56.287 -0.034 0.000 1.012 364 K CB 1.596 34.078 32.500 -0.029 0.000 0.903 364 K HN 0.131 nan 8.250 nan 0.000 0.485 365 I N 1.476 122.051 120.570 0.008 0.000 2.454 365 I HA -0.281 3.888 4.170 -0.000 0.000 0.254 365 I C 1.154 177.288 176.117 0.027 0.000 1.156 365 I CA 1.382 62.701 61.300 0.030 0.000 1.433 365 I CB -0.258 37.759 38.000 0.028 0.000 1.082 365 I HN 0.595 nan 8.210 nan 0.000 0.432 366 D N -0.471 119.938 120.400 0.014 0.000 2.525 366 D HA 0.021 4.660 4.640 -0.000 0.000 0.229 366 D C 0.215 176.521 176.300 0.010 0.000 1.202 366 D CA -0.037 53.971 54.000 0.012 0.000 0.828 366 D CB -0.422 40.382 40.800 0.007 0.000 1.008 366 D HN 0.216 nan 8.370 nan 0.000 0.493 367 N N 0.727 119.435 118.700 0.013 0.000 3.091 367 N HA -0.004 4.736 4.740 -0.000 0.000 0.185 367 N C -1.517 174.001 175.510 0.013 0.000 1.398 367 N CA -0.389 52.667 53.050 0.010 0.000 0.938 367 N CB 0.264 38.751 38.487 -0.001 0.000 1.605 367 N HN 0.051 nan 8.380 nan 0.000 0.597 368 L N 2.028 123.271 121.223 0.033 0.000 2.315 368 L HA 0.421 4.761 4.340 -0.000 0.000 0.283 368 L C -0.314 176.582 176.870 0.043 0.000 1.089 368 L CA 0.527 55.399 54.840 0.053 0.000 0.833 368 L CB 0.633 42.755 42.059 0.105 0.000 1.170 368 L HN 0.184 nan 8.230 nan 0.000 0.442 369 D N 4.010 124.428 120.400 0.030 0.000 2.412 369 D HA 0.145 4.785 4.640 -0.000 0.000 0.276 369 D C 1.009 177.329 176.300 0.033 0.000 1.196 369 D CA -0.234 53.782 54.000 0.026 0.000 0.905 369 D CB 0.976 41.783 40.800 0.010 0.000 1.081 369 D HN 0.368 nan 8.370 nan 0.000 0.502 370 V N 3.295 123.245 119.914 0.060 0.000 2.282 370 V HA -0.303 3.816 4.120 -0.000 0.000 0.249 370 V C 2.022 178.146 176.094 0.050 0.000 1.057 370 V CA 1.969 64.315 62.300 0.078 0.000 1.032 370 V CB -0.604 31.279 31.823 0.099 0.000 0.645 370 V HN 0.515 nan 8.190 nan 0.000 0.447 371 N N -0.368 118.355 118.700 0.037 0.000 2.120 371 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 371 N C 2.056 177.578 175.510 0.020 0.000 1.024 371 N CA 1.261 54.327 53.050 0.028 0.000 0.852 371 N CB -0.275 38.226 38.487 0.023 0.000 1.003 371 N HN 0.379 nan 8.380 nan 0.000 0.424 372 R N 0.651 121.160 120.500 0.015 0.000 2.103 372 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 372 R C 2.292 178.594 176.300 0.004 0.000 1.142 372 R CA 1.463 57.567 56.100 0.007 0.000 0.960 372 R CB -0.678 29.623 30.300 0.001 0.000 0.858 372 R HN 0.368 nan 8.270 nan 0.000 0.439 373 C N 0.177 119.478 119.300 0.003 0.000 2.453 373 C HA -0.001 4.458 4.460 -0.000 0.000 0.277 373 C C 2.563 177.560 174.990 0.012 0.000 1.262 373 C CA 0.550 59.565 59.018 -0.006 0.000 1.718 373 C CB -0.876 26.851 27.740 -0.021 0.000 2.031 373 C HN 0.587 nan 8.230 nan 0.000 0.480 374 I N 0.673 121.258 120.570 0.025 0.000 2.179 374 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 374 I C 2.573 178.705 176.117 0.026 0.000 1.088 374 I CA 1.894 63.213 61.300 0.032 0.000 1.357 374 I CB -0.797 37.225 38.000 0.037 0.000 1.051 374 I HN 0.470 nan 8.210 nan 0.000 0.409 375 E N 1.091 121.303 120.200 0.021 0.000 2.070 375 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 375 E C 2.342 178.953 176.600 0.018 0.000 1.004 375 E CA 1.508 57.919 56.400 0.017 0.000 0.805 375 E CB -0.235 29.473 29.700 0.013 0.000 0.744 375 E HN 0.536 nan 8.360 nan 0.000 0.451 376 A N 1.044 123.874 122.820 0.017 0.000 1.902 376 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 376 A C 2.188 179.790 177.584 0.030 0.000 1.181 376 A CA 1.079 53.127 52.037 0.019 0.000 0.623 376 A CB -0.597 18.411 19.000 0.013 0.000 0.818 376 A HN 0.142 nan 8.150 nan 0.000 0.443 377 L N -0.644 120.599 121.223 0.034 0.000 2.046 377 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 377 L C 2.096 178.993 176.870 0.046 0.000 1.077 377 L CA 1.450 56.319 54.840 0.048 0.000 0.747 377 L CB -0.657 41.432 42.059 0.050 0.000 0.896 377 L HN 0.321 nan 8.230 nan 0.000 0.432 378 D N -0.229 120.191 120.400 0.034 0.000 2.117 378 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 378 D C 1.993 178.306 176.300 0.022 0.000 0.987 378 D CA 1.118 55.134 54.000 0.026 0.000 0.829 378 D CB 0.042 40.854 40.800 0.021 0.000 0.961 378 D HN 0.363 nan 8.370 nan 0.000 0.460 379 E N 0.159 120.372 120.200 0.022 0.000 2.038 379 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 379 E C 2.169 178.782 176.600 0.022 0.000 1.000 379 E CA 0.649 57.059 56.400 0.017 0.000 0.803 379 E CB -0.135 29.574 29.700 0.015 0.000 0.750 379 E HN 0.085 nan 8.360 nan 0.000 0.448 380 L N 0.881 122.127 121.223 0.037 0.000 2.079 380 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 380 L C 2.234 179.138 176.870 0.056 0.000 1.081 380 L CA 2.240 57.116 54.840 0.060 0.000 0.752 380 L CB -0.652 41.463 42.059 0.093 0.000 0.896 380 L HN 0.201 nan 8.230 nan 0.000 0.433 381 A N -1.169 121.678 122.820 0.044 0.000 2.070 381 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 381 A C 2.196 179.774 177.584 -0.010 0.000 1.159 381 A CA 1.473 53.521 52.037 0.018 0.000 0.656 381 A CB -0.878 18.136 19.000 0.022 0.000 0.800 381 A HN 0.649 nan 8.150 nan 0.000 0.453 382 S N -0.905 114.793 115.700 -0.004 0.000 2.622 382 S HA 0.521 4.991 4.470 -0.000 0.000 0.236 382 S C 0.012 174.600 174.600 -0.019 0.000 0.956 382 S CA -0.557 57.635 58.200 -0.014 0.000 0.971 382 S CB -0.555 62.641 63.200 -0.007 0.000 0.782 382 S HN 0.292 nan 8.310 nan 0.000 0.468 383 L N 1.369 122.578 121.223 -0.024 0.000 2.329 383 L HA 0.518 4.858 4.340 -0.000 0.000 0.279 383 L C -0.029 176.808 176.870 -0.055 0.000 1.014 383 L CA -0.867 53.956 54.840 -0.027 0.000 0.814 383 L CB 1.720 43.774 42.059 -0.008 0.000 1.257 383 L HN 0.109 nan 8.230 nan 0.000 0.424 384 Q N 2.311 122.081 119.800 -0.050 0.000 2.513 384 Q HA 0.203 4.543 4.340 -0.000 0.000 0.227 384 Q C -1.081 174.880 176.000 -0.064 0.000 1.257 384 Q CA -0.050 55.713 55.803 -0.066 0.000 0.915 384 Q CB 0.218 28.927 28.738 -0.049 0.000 1.507 384 Q HN 0.394 nan 8.270 nan 0.000 0.543 385 V N 4.002 123.857 119.914 -0.099 0.000 2.348 385 V HA 0.264 4.383 4.120 -0.000 0.000 0.270 385 V C 0.476 176.508 176.094 -0.104 0.000 1.037 385 V CA -0.596 61.663 62.300 -0.067 0.000 0.872 385 V CB 0.729 32.539 31.823 -0.022 0.000 1.002 385 V HN 0.802 nan 8.190 nan 0.000 0.464 386 T N 2.232 116.756 114.554 -0.050 0.000 2.918 386 T HA 0.211 4.561 4.350 -0.000 0.000 0.302 386 T C 1.323 175.996 174.700 -0.044 0.000 1.045 386 T CA -0.065 61.999 62.100 -0.061 0.000 1.114 386 T CB 0.874 69.729 68.868 -0.022 0.000 0.965 386 T HN 0.677 nan 8.240 nan 0.000 0.540 387 M N 1.658 121.192 119.600 -0.109 0.000 2.195 387 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 387 M C 2.143 178.512 176.300 0.115 0.000 1.066 387 M CA 1.659 56.888 55.300 -0.118 0.000 1.089 387 M CB -0.407 32.063 32.600 -0.217 0.000 1.377 387 M HN 0.762 nan 8.290 nan 0.000 0.411 388 Q N 0.333 120.186 119.800 0.088 0.000 2.119 388 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 388 Q C 1.790 177.871 176.000 0.134 0.000 0.972 388 Q CA 1.751 57.623 55.803 0.114 0.000 0.847 388 Q CB -0.817 27.963 28.738 0.071 0.000 0.903 388 Q HN 0.722 nan 8.270 nan 0.000 0.433 389 Q N 1.008 120.886 119.800 0.130 0.000 2.046 389 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 389 Q C 2.284 178.463 176.000 0.298 0.000 0.975 389 Q CA 1.596 57.508 55.803 0.182 0.000 0.836 389 Q CB -0.289 28.528 28.738 0.133 0.000 0.896 389 Q HN 0.516 nan 8.270 nan 0.000 0.428 390 A N 0.889 123.889 122.820 0.300 0.000 1.908 390 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 390 A C 1.969 179.785 177.584 0.387 0.000 1.181 390 A CA 1.685 53.970 52.037 0.413 0.000 0.627 390 A CB -0.596 18.722 19.000 0.530 0.000 0.818 390 A HN 0.354 nan 8.150 nan 0.000 0.445 391 Q N -0.839 119.177 119.800 0.360 0.000 2.152 391 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 391 Q C 2.228 178.273 176.000 0.075 0.000 0.985 391 Q CA 1.859 57.798 55.803 0.227 0.000 0.863 391 Q CB -0.081 28.774 28.738 0.195 0.000 0.904 391 Q HN 0.484 nan 8.270 nan 0.000 0.422 392 K N 0.089 120.502 120.400 0.022 0.000 2.025 392 K HA -0.094 4.225 4.320 -0.000 0.000 0.207 392 K C 0.663 177.126 176.600 -0.229 0.000 1.049 392 K CA 1.083 57.275 56.287 -0.158 0.000 0.933 392 K CB -0.053 32.265 32.500 -0.305 0.000 0.714 392 K HN 0.406 nan 8.250 nan 0.000 0.438 393 H N 0.878 119.944 119.070 -0.005 0.000 3.332 393 H HA 0.002 4.557 4.556 -0.000 0.000 0.235 393 H C 0.976 176.228 175.328 -0.127 0.000 1.633 393 H CA 0.186 56.188 56.048 -0.076 0.000 1.288 393 H CB -0.215 29.494 29.762 -0.088 0.000 1.547 393 H HN 0.122 nan 8.280 nan 0.000 0.622 394 T N 0.202 114.735 114.554 -0.034 0.000 2.915 394 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 394 T C 1.758 176.414 174.700 -0.074 0.000 1.071 394 T CA 1.041 63.114 62.100 -0.045 0.000 1.132 394 T CB 0.224 69.065 68.868 -0.046 0.000 0.878 394 T HN 0.563 nan 8.240 nan 0.000 0.479 395 E N 0.366 120.507 120.200 -0.098 0.000 2.107 395 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 395 E C 2.127 178.570 176.600 -0.261 0.000 0.982 395 E CA 0.841 57.183 56.400 -0.096 0.000 0.809 395 E CB -0.179 29.516 29.700 -0.009 0.000 0.756 395 E HN 0.495 nan 8.360 nan 0.000 0.459 396 M N 0.886 120.143 119.600 -0.571 0.000 2.132 396 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 396 M C 2.129 178.226 176.300 -0.338 0.000 1.065 396 M CA 1.399 56.203 55.300 -0.826 0.000 1.122 396 M CB -0.022 32.134 32.600 -0.740 0.000 1.365 396 M HN 0.067 nan 8.290 nan 0.000 0.411 397 I N -0.169 120.233 120.570 -0.280 0.000 2.208 397 I HA -0.326 3.843 4.170 -0.000 0.000 0.245 397 I C 2.197 178.324 176.117 0.017 0.000 1.097 397 I CA 1.711 62.916 61.300 -0.158 0.000 1.363 397 I CB -0.896 37.052 38.000 -0.088 0.000 1.051 397 I HN 0.348 nan 8.210 nan 0.000 0.413 398 T N 0.148 114.697 114.554 -0.008 0.000 2.652 398 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 398 T C 1.913 176.604 174.700 -0.014 0.000 1.039 398 T CA 2.243 64.344 62.100 0.001 0.000 1.153 398 T CB -0.442 68.427 68.868 0.002 0.000 0.863 398 T HN 0.383 nan 8.240 nan 0.000 0.428 399 T N 2.476 117.040 114.554 0.017 0.000 2.699 399 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 399 T C 1.965 176.669 174.700 0.007 0.000 1.036 399 T CA 0.985 63.117 62.100 0.055 0.000 1.147 399 T CB -0.527 68.474 68.868 0.222 0.000 0.862 399 T HN 0.249 nan 8.240 nan 0.000 0.446 400 L N 0.596 121.822 121.223 0.004 0.000 1.989 400 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 400 L C 2.748 179.586 176.870 -0.054 0.000 1.071 400 L CA 1.622 56.477 54.840 0.025 0.000 0.749 400 L CB -0.540 41.577 42.059 0.098 0.000 0.890 400 L HN 0.238 nan 8.230 nan 0.000 0.431 401 K N 0.635 120.921 120.400 -0.191 0.000 2.063 401 K HA -0.273 4.046 4.320 -0.000 0.000 0.208 401 K C 2.247 178.705 176.600 -0.236 0.000 1.048 401 K CA 1.763 57.751 56.287 -0.500 0.000 0.928 401 K CB -0.035 32.103 32.500 -0.603 0.000 0.713 401 K HN 0.131 nan 8.250 nan 0.000 0.442 402 K N 1.211 121.540 120.400 -0.119 0.000 2.002 402 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 402 K C 2.036 178.622 176.600 -0.023 0.000 1.048 402 K CA 1.867 58.119 56.287 -0.058 0.000 0.930 402 K CB -0.284 32.196 32.500 -0.032 0.000 0.714 402 K HN 0.424 nan 8.250 nan 0.000 0.438 403 I N -1.956 118.602 120.570 -0.020 0.000 3.444 403 I HA -0.029 4.141 4.170 -0.000 0.000 0.287 403 I C 1.357 177.522 176.117 0.079 0.000 1.302 403 I CA 0.411 61.727 61.300 0.026 0.000 1.368 403 I CB -0.175 37.797 38.000 -0.047 0.000 1.048 403 I HN 0.019 nan 8.210 nan 0.000 0.487 404 R N 1.541 122.056 120.500 0.026 0.000 2.200 404 R HA -0.029 4.310 4.340 -0.000 0.000 0.234 404 R C 1.550 177.886 176.300 0.059 0.000 1.127 404 R CA 1.226 57.347 56.100 0.035 0.000 0.989 404 R CB -0.180 30.107 30.300 -0.022 0.000 0.869 404 R HN 0.466 nan 8.270 nan 0.000 0.459 405 R N -0.991 119.553 120.500 0.073 0.000 2.509 405 R HA 0.090 4.430 4.340 -0.000 0.000 0.300 405 R C -0.516 175.860 176.300 0.127 0.000 0.985 405 R CA -0.360 55.783 56.100 0.073 0.000 1.092 405 R CB 0.398 30.724 30.300 0.045 0.000 1.237 405 R HN -0.008 nan 8.270 nan 0.000 0.546 406 F N 2.292 122.239 119.950 -0.005 0.000 2.662 406 F HA 0.080 4.606 4.527 -0.001 0.000 0.343 406 F C 1.295 177.096 175.800 0.002 0.000 1.302 406 F CA -0.471 57.528 58.000 -0.001 0.000 1.142 406 F CB 0.246 39.247 39.000 0.002 0.000 1.524 406 F HN -0.258 nan 8.300 nan 0.000 0.668 407 K N 2.330 122.600 120.400 -0.218 0.000 2.360 407 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 407 K C 1.812 178.206 176.600 -0.343 0.000 1.046 407 K CA 0.920 57.082 56.287 -0.209 0.000 0.940 407 K CB -0.403 32.016 32.500 -0.136 0.000 0.748 407 K HN 0.479 nan 8.250 nan 0.000 0.465 408 V N -0.565 118.913 119.914 -0.726 0.000 2.407 408 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 408 V C 0.971 176.841 176.094 -0.373 0.000 1.055 408 V CA 1.559 63.457 62.300 -0.670 0.000 1.049 408 V CB -0.218 30.949 31.823 -1.093 0.000 0.662 408 V HN 0.312 nan 8.190 nan 0.000 0.455 409 S N -1.075 114.448 115.700 -0.295 0.000 2.707 409 S HA 0.270 4.740 4.470 -0.000 0.000 0.312 409 S C 0.656 175.271 174.600 0.026 0.000 1.116 409 S CA -0.662 57.528 58.200 -0.016 0.000 1.078 409 S CB 1.444 64.739 63.200 0.159 0.000 0.997 409 S HN 0.255 nan 8.310 nan 0.000 0.477 410 Q N 3.025 122.827 119.800 0.003 0.000 2.096 410 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 410 Q C 2.029 178.056 176.000 0.044 0.000 0.982 410 Q CA 1.698 57.511 55.803 0.018 0.000 0.850 410 Q CB -0.384 28.358 28.738 0.006 0.000 0.901 410 Q HN 0.732 nan 8.270 nan 0.000 0.422 411 V N 1.040 120.984 119.914 0.050 0.000 2.295 411 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 411 V C 2.377 178.518 176.094 0.077 0.000 1.049 411 V CA 1.463 63.797 62.300 0.056 0.000 1.024 411 V CB -0.551 31.302 31.823 0.050 0.000 0.648 411 V HN 0.295 nan 8.190 nan 0.000 0.447 412 I N -0.728 119.909 120.570 0.111 0.000 2.208 412 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 412 I C 2.538 178.732 176.117 0.128 0.000 1.097 412 I CA 1.886 63.267 61.300 0.135 0.000 1.363 412 I CB -0.327 37.809 38.000 0.225 0.000 1.051 412 I HN 0.307 nan 8.210 nan 0.000 0.413 413 M N 0.020 119.699 119.600 0.131 0.000 2.067 413 M HA -0.260 4.219 4.480 -0.000 0.000 0.260 413 M C 2.329 178.678 176.300 0.082 0.000 1.069 413 M CA 1.891 57.254 55.300 0.104 0.000 1.117 413 M CB -0.520 32.128 32.600 0.080 0.000 1.334 413 M HN 0.184 nan 8.290 nan 0.000 0.407 414 E N 0.635 120.877 120.200 0.069 0.000 2.038 414 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 414 E C 1.927 178.567 176.600 0.067 0.000 1.000 414 E CA 1.564 58.000 56.400 0.060 0.000 0.803 414 E CB 0.119 29.847 29.700 0.047 0.000 0.750 414 E HN 0.394 nan 8.360 nan 0.000 0.448 415 K N 0.043 120.484 120.400 0.068 0.000 2.025 415 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 415 K C 2.492 179.147 176.600 0.091 0.000 1.049 415 K CA 1.499 57.828 56.287 0.070 0.000 0.933 415 K CB -0.204 32.334 32.500 0.063 0.000 0.714 415 K HN 0.157 nan 8.250 nan 0.000 0.438 416 S N 0.457 116.215 115.700 0.096 0.000 2.382 416 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 416 S C 2.064 176.755 174.600 0.152 0.000 1.027 416 S CA 1.687 59.956 58.200 0.114 0.000 0.991 416 S CB -0.632 62.619 63.200 0.085 0.000 0.823 416 S HN 0.148 nan 8.310 nan 0.000 0.469 417 T N 2.996 117.628 114.554 0.130 0.000 2.643 417 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 417 T C 1.849 176.658 174.700 0.182 0.000 1.045 417 T CA 1.640 63.835 62.100 0.158 0.000 1.155 417 T CB -0.488 68.446 68.868 0.110 0.000 0.863 417 T HN 0.313 nan 8.240 nan 0.000 0.420 418 M N 0.830 120.502 119.600 0.122 0.000 2.073 418 M HA -0.105 4.375 4.480 -0.000 0.000 0.258 418 M C 2.175 178.536 176.300 0.103 0.000 1.070 418 M CA 1.700 57.053 55.300 0.089 0.000 1.103 418 M CB -0.981 31.654 32.600 0.058 0.000 1.321 418 M HN 0.209 nan 8.290 nan 0.000 0.405 419 L N -0.142 121.168 121.223 0.144 0.000 2.017 419 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 419 L C 2.461 179.529 176.870 0.329 0.000 1.073 419 L CA 1.929 56.888 54.840 0.197 0.000 0.745 419 L CB -1.626 40.565 42.059 0.220 0.000 0.894 419 L HN 0.485 nan 8.230 nan 0.000 0.432 420 Y N 0.228 120.647 120.300 0.198 0.000 2.165 420 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 420 Y C 2.392 178.399 175.900 0.179 0.000 1.155 420 Y CA 1.961 60.185 58.100 0.207 0.000 1.164 420 Y CB -0.168 38.364 38.460 0.120 0.000 0.978 420 Y HN 0.316 nan 8.280 nan 0.000 0.513 421 N N 0.860 119.575 118.700 0.024 0.000 2.166 421 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 421 N C 1.809 177.220 175.510 -0.166 0.000 1.019 421 N CA 1.476 54.460 53.050 -0.109 0.000 0.856 421 N CB -0.404 38.090 38.487 0.012 0.000 0.993 421 N HN 0.455 nan 8.380 nan 0.000 0.426 422 K N 0.070 120.396 120.400 -0.123 0.000 2.032 422 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 422 K C 1.793 178.157 176.600 -0.394 0.000 1.048 422 K CA 1.172 57.307 56.287 -0.252 0.000 0.927 422 K CB -0.105 32.226 32.500 -0.281 0.000 0.712 422 K HN 0.021 nan 8.250 nan 0.000 0.441 423 F N 1.181 120.977 119.950 -0.258 0.000 2.098 423 F HA -0.093 4.434 4.527 0.000 0.000 0.294 423 F C 2.521 178.073 175.800 -0.413 0.000 1.107 423 F CA 1.341 59.159 58.000 -0.304 0.000 1.234 423 F CB -0.386 38.548 39.000 -0.110 0.000 1.002 423 F HN -0.012 nan 8.300 nan 0.000 0.472 424 K N 0.508 120.686 120.400 -0.370 0.000 2.089 424 K HA -0.304 4.015 4.320 -0.000 0.000 0.210 424 K C 1.881 178.160 176.600 -0.534 0.000 1.048 424 K CA 2.084 57.962 56.287 -0.682 0.000 0.926 424 K CB -0.386 31.657 32.500 -0.760 0.000 0.714 424 K HN 0.205 nan 8.250 nan 0.000 0.448 425 N N 0.421 118.910 118.700 -0.353 0.000 2.270 425 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 425 N C 1.872 177.227 175.510 -0.258 0.000 1.016 425 N CA 1.366 54.267 53.050 -0.248 0.000 0.870 425 N CB -0.065 38.311 38.487 -0.185 0.000 0.979 425 N HN 0.356 nan 8.380 nan 0.000 0.431 426 M N -2.036 117.338 119.600 -0.375 0.000 2.492 426 M HA 0.089 4.569 4.480 -0.000 0.000 0.262 426 M C 0.568 176.622 176.300 -0.411 0.000 1.090 426 M CA 1.096 56.152 55.300 -0.406 0.000 1.110 426 M CB -0.263 32.040 32.600 -0.495 0.000 1.407 426 M HN -0.068 nan 8.290 nan 0.000 0.470 427 F N 0.641 120.468 119.950 -0.205 0.000 2.512 427 F HA 0.111 4.638 4.527 -0.000 0.000 0.296 427 F C 1.838 177.605 175.800 -0.055 0.000 1.110 427 F CA 0.455 58.382 58.000 -0.121 0.000 1.446 427 F CB -0.494 38.401 39.000 -0.174 0.000 1.092 427 F HN 0.153 nan 8.300 nan 0.000 0.554 428 L N -0.098 121.135 121.223 0.017 0.000 2.395 428 L HA 0.007 4.347 4.340 -0.000 0.000 0.218 428 L C 1.938 178.831 176.870 0.040 0.000 1.130 428 L CA 0.980 55.857 54.840 0.062 0.000 0.826 428 L CB -0.297 41.759 42.059 -0.005 0.000 0.941 428 L HN 0.124 nan 8.230 nan 0.000 0.451 429 V N -4.693 115.218 119.914 -0.005 0.000 3.645 429 V HA 0.511 4.631 4.120 -0.000 0.000 0.275 429 V C 1.183 177.277 176.094 -0.001 0.000 1.356 429 V CA 0.126 62.419 62.300 -0.012 0.000 1.051 429 V CB -0.770 31.024 31.823 -0.048 0.000 0.828 429 V HN 0.155 nan 8.190 nan 0.000 0.441 430 G N 0.959 109.769 108.800 0.016 0.000 2.484 430 G HA2 0.297 4.256 3.960 -0.000 0.000 0.235 430 G HA3 0.297 4.256 3.960 -0.000 0.000 0.235 430 G C 0.317 175.247 174.900 0.050 0.000 1.282 430 G CA 0.274 45.395 45.100 0.035 0.000 0.857 430 G HN 0.620 nan 8.290 nan 0.000 0.571 431 E N 1.148 121.371 120.200 0.039 0.000 2.526 431 E HA 0.168 4.518 4.350 -0.000 0.000 0.208 431 E C 1.586 178.209 176.600 0.039 0.000 0.997 431 E CA 0.046 56.467 56.400 0.035 0.000 0.961 431 E CB 0.812 30.524 29.700 0.020 0.000 1.030 431 E HN 0.522 nan 8.360 nan 0.000 0.483 432 G N 1.113 109.943 108.800 0.050 0.000 2.546 432 G HA2 0.076 4.036 3.960 -0.000 0.000 0.239 432 G HA3 0.076 4.036 3.960 -0.000 0.000 0.239 432 G C -0.006 174.925 174.900 0.052 0.000 1.476 432 G CA -0.254 44.874 45.100 0.048 0.000 1.064 432 G HN -0.010 nan 8.290 nan 0.000 0.561 433 D N 0.149 120.578 120.400 0.048 0.000 2.952 433 D HA 0.196 4.836 4.640 -0.000 0.000 0.373 433 D C 0.277 176.600 176.300 0.039 0.000 1.360 433 D CA -0.118 53.906 54.000 0.040 0.000 0.788 433 D CB 0.603 41.419 40.800 0.027 0.000 1.192 433 D HN 0.331 nan 8.370 nan 0.000 0.462 434 S N -0.788 114.947 115.700 0.057 0.000 2.610 434 S HA 0.259 4.729 4.470 -0.000 0.000 0.273 434 S C 2.009 176.625 174.600 0.026 0.000 1.274 434 S CA -0.744 57.485 58.200 0.048 0.000 1.023 434 S CB 2.086 65.335 63.200 0.081 0.000 0.962 434 S HN 0.006 nan 8.310 nan 0.000 0.523 435 V N 1.118 121.028 119.914 -0.006 0.000 2.252 435 V HA -0.292 3.828 4.120 -0.000 0.000 0.255 435 V C 2.097 178.151 176.094 -0.066 0.000 1.071 435 V CA 2.051 64.326 62.300 -0.041 0.000 1.050 435 V CB -1.723 30.065 31.823 -0.058 0.000 0.654 435 V HN 0.772 nan 8.190 nan 0.000 0.448 436 L N 0.230 121.395 121.223 -0.097 0.000 2.027 436 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 436 L C 2.697 179.632 176.870 0.108 0.000 1.074 436 L CA 2.096 56.839 54.840 -0.161 0.000 0.745 436 L CB -1.010 40.638 42.059 -0.685 0.000 0.898 436 L HN 0.352 nan 8.230 nan 0.000 0.433 437 E N -0.539 119.763 120.200 0.170 0.000 2.058 437 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 437 E C 2.264 178.959 176.600 0.159 0.000 0.997 437 E CA 1.551 58.097 56.400 0.242 0.000 0.801 437 E CB -0.197 29.618 29.700 0.192 0.000 0.746 437 E HN 0.254 nan 8.360 nan 0.000 0.450 438 V N 1.495 121.453 119.914 0.075 0.000 2.515 438 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 438 V C 2.206 178.295 176.094 -0.008 0.000 1.058 438 V CA 1.558 63.877 62.300 0.030 0.000 1.064 438 V CB -0.419 31.407 31.823 0.005 0.000 0.675 438 V HN 0.310 nan 8.190 nan 0.000 0.461 439 L N -3.026 118.154 121.223 -0.071 0.000 2.446 439 L HA 0.340 4.680 4.340 -0.000 0.000 0.219 439 L C 0.802 177.521 176.870 -0.251 0.000 1.116 439 L CA 0.898 55.615 54.840 -0.204 0.000 0.844 439 L CB -0.725 41.129 42.059 -0.342 0.000 0.970 439 L HN 0.068 nan 8.230 nan 0.000 0.457 440 F N 0.000 119.958 119.950 0.013 0.000 2.286 440 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 440 F CA 0.000 58.026 58.000 0.044 0.000 1.383 440 F CB 0.000 39.054 39.000 0.090 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574