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_S 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 0.023 0.000 0.593 348 M N 2.395 122.014 119.600 0.031 0.000 2.287 348 M HA 0.302 4.783 4.480 0.000 0.000 0.266 348 M C 1.014 177.322 176.300 0.013 0.000 1.079 348 M CA 2.152 57.460 55.300 0.013 0.000 1.146 348 M CB -0.482 32.127 32.600 0.015 0.000 1.374 348 M HN 0.189 nan 8.290 nan 0.000 0.435 349 D N -0.131 120.332 120.400 0.105 0.000 2.149 349 D HA -0.147 4.494 4.640 0.000 0.000 0.198 349 D C 2.118 178.550 176.300 0.220 0.000 0.990 349 D CA 1.959 56.129 54.000 0.283 0.000 0.839 349 D CB -0.222 40.727 40.800 0.248 0.000 0.948 349 D HN 0.598 nan 8.370 nan 0.000 0.460 350 S N -0.520 115.247 115.700 0.112 0.000 2.425 350 S HA -0.006 4.464 4.470 0.000 0.000 0.225 350 S C 1.942 176.570 174.600 0.048 0.000 1.024 350 S CA 0.098 58.350 58.200 0.086 0.000 0.951 350 S CB 0.058 63.292 63.200 0.058 0.000 0.796 350 S HN 0.015 nan 8.310 nan 0.000 0.498 351 R N 1.194 121.703 120.500 0.016 0.000 2.096 351 R HA 0.120 4.461 4.340 0.000 0.000 0.235 351 R C 2.102 178.382 176.300 -0.034 0.000 1.127 351 R CA 1.150 57.246 56.100 -0.006 0.000 0.968 351 R CB -0.743 29.549 30.300 -0.013 0.000 0.861 351 R HN 0.501 nan 8.270 nan 0.000 0.440 352 L N 0.071 121.226 121.223 -0.113 0.000 2.095 352 L HA -0.124 4.216 4.340 0.000 0.000 0.204 352 L C 2.559 179.397 176.870 -0.053 0.000 1.080 352 L CA 1.085 55.793 54.840 -0.220 0.000 0.759 352 L CB -0.396 41.223 42.059 -0.734 0.000 0.914 352 L HN 0.185 nan 8.230 nan 0.000 0.439 353 Q N -0.382 119.466 119.800 0.080 0.000 2.135 353 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 353 Q C 2.344 178.413 176.000 0.115 0.000 0.981 353 Q CA 1.463 57.376 55.803 0.184 0.000 0.856 353 Q CB -0.132 28.718 28.738 0.186 0.000 0.902 353 Q HN 0.315 nan 8.270 nan 0.000 0.425 354 R N 0.490 121.029 120.500 0.065 0.000 2.073 354 R HA -0.138 4.203 4.340 0.000 0.000 0.234 354 R C 2.150 178.472 176.300 0.038 0.000 1.134 354 R CA 1.276 57.400 56.100 0.040 0.000 0.952 354 R CB -0.210 30.105 30.300 0.025 0.000 0.850 354 R HN 0.302 nan 8.270 nan 0.000 0.433 355 I N -0.852 119.743 120.570 0.043 0.000 2.202 355 I HA -0.309 3.861 4.170 0.000 0.000 0.242 355 I C 2.575 178.745 176.117 0.088 0.000 1.091 355 I CA 1.372 62.701 61.300 0.048 0.000 1.368 355 I CB -0.670 37.352 38.000 0.036 0.000 1.058 355 I HN 0.391 nan 8.210 nan 0.000 0.410 356 H N 1.173 120.240 119.070 -0.004 0.000 2.319 356 H HA -0.216 4.340 4.556 0.000 0.000 0.299 356 H C 2.295 177.621 175.328 -0.004 0.000 1.092 356 H CA 1.575 57.624 56.048 0.000 0.000 1.302 356 H CB 0.264 30.039 29.762 0.022 0.000 1.373 356 H HN 0.356 nan 8.280 nan 0.000 0.497 357 A N 1.193 123.981 122.820 -0.053 0.000 1.908 357 A HA -0.183 4.137 4.320 0.000 0.000 0.218 357 A C 2.305 179.838 177.584 -0.086 0.000 1.181 357 A CA 1.612 53.579 52.037 -0.115 0.000 0.627 357 A CB -0.410 18.564 19.000 -0.044 0.000 0.818 357 A HN 0.470 nan 8.150 nan 0.000 0.445 358 E N 0.007 120.186 120.200 -0.036 0.000 2.070 358 E HA -0.196 4.154 4.350 0.000 0.000 0.197 358 E C 1.992 178.566 176.600 -0.042 0.000 1.004 358 E CA 1.402 57.786 56.400 -0.027 0.000 0.805 358 E CB -0.401 29.297 29.700 -0.004 0.000 0.744 358 E HN 0.731 nan 8.360 nan 0.000 0.451 359 I N 0.612 121.159 120.570 -0.039 0.000 2.127 359 I HA -0.304 3.866 4.170 0.000 0.000 0.241 359 I C 2.441 178.494 176.117 -0.106 0.000 1.075 359 I CA 1.290 62.560 61.300 -0.051 0.000 1.334 359 I CB -0.231 37.770 38.000 0.003 0.000 1.040 359 I HN 0.007 nan 8.210 nan 0.000 0.405 360 K N 0.866 121.172 120.400 -0.156 0.000 2.044 360 K HA -0.184 4.137 4.320 0.000 0.000 0.210 360 K C 1.852 178.378 176.600 -0.123 0.000 1.049 360 K CA 1.651 57.835 56.287 -0.171 0.000 0.927 360 K CB -0.229 32.127 32.500 -0.240 0.000 0.713 360 K HN 0.233 nan 8.250 nan 0.000 0.443 361 N N -0.065 118.575 118.700 -0.099 0.000 2.289 361 N HA -0.103 4.638 4.740 0.000 0.000 0.184 361 N C 1.330 176.807 175.510 -0.056 0.000 1.016 361 N CA 1.483 54.492 53.050 -0.068 0.000 0.872 361 N CB -0.141 38.315 38.487 -0.052 0.000 0.973 361 N HN 0.244 nan 8.380 nan 0.000 0.433 362 S N -0.645 115.017 115.700 -0.063 0.000 2.593 362 S HA 0.188 4.658 4.470 0.000 0.000 0.217 362 S C 1.346 175.903 174.600 -0.073 0.000 0.966 362 S CA 0.018 58.188 58.200 -0.050 0.000 0.914 362 S CB 0.010 63.187 63.200 -0.038 0.000 0.776 362 S HN 0.190 nan 8.310 nan 0.000 0.523 363 L N 0.359 121.514 121.223 -0.114 0.000 2.906 363 L HA 0.308 4.648 4.340 0.000 0.000 0.255 363 L C -0.032 176.779 176.870 -0.098 0.000 1.166 363 L CA -0.344 54.395 54.840 -0.168 0.000 0.977 363 L CB 0.209 42.075 42.059 -0.321 0.000 1.313 363 L HN 0.052 nan 8.230 nan 0.000 0.549 364 K N 1.046 121.410 120.400 -0.060 0.000 2.448 364 K HA 0.076 4.396 4.320 0.000 0.000 0.278 364 K C 1.213 177.811 176.600 -0.003 0.000 1.009 364 K CA 0.087 56.355 56.287 -0.032 0.000 0.995 364 K CB 1.631 34.114 32.500 -0.027 0.000 0.917 364 K HN 0.124 nan 8.250 nan 0.000 0.481 365 I N 1.449 122.025 120.570 0.009 0.000 2.454 365 I HA -0.282 3.889 4.170 0.000 0.000 0.254 365 I C 1.145 177.279 176.117 0.028 0.000 1.156 365 I CA 1.378 62.697 61.300 0.032 0.000 1.433 365 I CB -0.260 37.758 38.000 0.030 0.000 1.082 365 I HN 0.594 nan 8.210 nan 0.000 0.432 366 D N -0.476 119.933 120.400 0.016 0.000 2.525 366 D HA 0.021 4.662 4.640 0.000 0.000 0.229 366 D C 0.213 176.520 176.300 0.011 0.000 1.202 366 D CA -0.038 53.970 54.000 0.014 0.000 0.828 366 D CB -0.423 40.382 40.800 0.008 0.000 1.008 366 D HN 0.215 nan 8.370 nan 0.000 0.493 367 N N 0.740 119.448 118.700 0.014 0.000 3.091 367 N HA 0.000 4.740 4.740 0.000 0.000 0.185 367 N C -1.522 173.996 175.510 0.014 0.000 1.398 367 N CA -0.392 52.665 53.050 0.011 0.000 0.938 367 N CB 0.296 38.783 38.487 0.001 0.000 1.605 367 N HN 0.048 nan 8.380 nan 0.000 0.597 368 L N 2.056 123.300 121.223 0.035 0.000 2.315 368 L HA 0.418 4.759 4.340 0.000 0.000 0.283 368 L C -0.302 176.595 176.870 0.044 0.000 1.089 368 L CA 0.510 55.382 54.840 0.054 0.000 0.833 368 L CB 0.628 42.751 42.059 0.107 0.000 1.170 368 L HN 0.187 nan 8.230 nan 0.000 0.442 369 D N 4.014 124.432 120.400 0.031 0.000 2.412 369 D HA 0.144 4.784 4.640 0.000 0.000 0.276 369 D C 1.036 177.357 176.300 0.035 0.000 1.196 369 D CA -0.227 53.789 54.000 0.027 0.000 0.905 369 D CB 0.936 41.743 40.800 0.012 0.000 1.081 369 D HN 0.367 nan 8.370 nan 0.000 0.502 370 V N 3.236 123.187 119.914 0.062 0.000 2.282 370 V HA -0.313 3.807 4.120 0.000 0.000 0.249 370 V C 2.021 178.146 176.094 0.051 0.000 1.057 370 V CA 1.997 64.345 62.300 0.080 0.000 1.032 370 V CB -0.615 31.269 31.823 0.101 0.000 0.645 370 V HN 0.515 nan 8.190 nan 0.000 0.447 371 N N -0.402 118.321 118.700 0.038 0.000 2.120 371 N HA -0.199 4.542 4.740 0.000 0.000 0.188 371 N C 2.057 177.579 175.510 0.021 0.000 1.024 371 N CA 1.276 54.343 53.050 0.028 0.000 0.852 371 N CB -0.275 38.225 38.487 0.022 0.000 1.003 371 N HN 0.381 nan 8.380 nan 0.000 0.424 372 R N 0.642 121.152 120.500 0.016 0.000 2.103 372 R HA -0.173 4.167 4.340 0.000 0.000 0.242 372 R C 2.289 178.592 176.300 0.005 0.000 1.142 372 R CA 1.444 57.549 56.100 0.008 0.000 0.960 372 R CB -0.677 29.625 30.300 0.002 0.000 0.858 372 R HN 0.365 nan 8.270 nan 0.000 0.439 373 C N 0.194 119.497 119.300 0.005 0.000 2.453 373 C HA -0.008 4.453 4.460 0.000 0.000 0.277 373 C C 2.562 177.560 174.990 0.014 0.000 1.262 373 C CA 0.574 59.591 59.018 -0.003 0.000 1.718 373 C CB -0.872 26.857 27.740 -0.018 0.000 2.031 373 C HN 0.584 nan 8.230 nan 0.000 0.480 374 I N 0.619 121.204 120.570 0.026 0.000 2.226 374 I HA -0.192 3.979 4.170 0.000 0.000 0.245 374 I C 2.568 178.700 176.117 0.025 0.000 1.100 374 I CA 1.838 63.157 61.300 0.031 0.000 1.374 374 I CB -0.777 37.244 38.000 0.035 0.000 1.057 374 I HN 0.467 nan 8.210 nan 0.000 0.413 375 E N 1.098 121.310 120.200 0.019 0.000 2.058 375 E HA -0.252 4.099 4.350 0.000 0.000 0.194 375 E C 2.349 178.959 176.600 0.017 0.000 0.997 375 E CA 1.488 57.897 56.400 0.016 0.000 0.801 375 E CB -0.226 29.482 29.700 0.012 0.000 0.746 375 E HN 0.531 nan 8.360 nan 0.000 0.450 376 A N 1.047 123.878 122.820 0.017 0.000 1.902 376 A HA -0.168 4.152 4.320 0.000 0.000 0.217 376 A C 2.186 179.789 177.584 0.032 0.000 1.181 376 A CA 1.078 53.128 52.037 0.021 0.000 0.623 376 A CB -0.599 18.412 19.000 0.018 0.000 0.818 376 A HN 0.143 nan 8.150 nan 0.000 0.443 377 L N -0.639 120.605 121.223 0.035 0.000 2.046 377 L HA -0.181 4.159 4.340 0.000 0.000 0.208 377 L C 2.094 178.987 176.870 0.038 0.000 1.077 377 L CA 1.446 56.314 54.840 0.047 0.000 0.747 377 L CB -0.660 41.428 42.059 0.049 0.000 0.896 377 L HN 0.322 nan 8.230 nan 0.000 0.432 378 D N -0.204 120.212 120.400 0.027 0.000 2.117 378 D HA -0.218 4.423 4.640 0.000 0.000 0.197 378 D C 1.997 178.304 176.300 0.012 0.000 0.987 378 D CA 1.120 55.130 54.000 0.016 0.000 0.829 378 D CB 0.024 40.832 40.800 0.013 0.000 0.961 378 D HN 0.357 nan 8.370 nan 0.000 0.460 379 E N 0.110 120.319 120.200 0.015 0.000 2.058 379 E HA -0.191 4.159 4.350 0.000 0.000 0.194 379 E C 2.150 178.758 176.600 0.014 0.000 0.997 379 E CA 0.638 57.045 56.400 0.011 0.000 0.801 379 E CB -0.116 29.591 29.700 0.012 0.000 0.746 379 E HN 0.077 nan 8.360 nan 0.000 0.450 380 L N 0.604 121.845 121.223 0.030 0.000 2.083 380 L HA -0.081 4.260 4.340 0.000 0.000 0.209 380 L C 2.216 179.101 176.870 0.025 0.000 1.083 380 L CA 1.989 56.859 54.840 0.050 0.000 0.752 380 L CB -0.489 41.628 42.059 0.097 0.000 0.899 380 L HN 0.202 nan 8.230 nan 0.000 0.433 381 A N -1.409 121.418 122.820 0.011 0.000 2.067 381 A HA -0.113 4.207 4.320 0.000 0.000 0.219 381 A C 2.062 179.620 177.584 -0.043 0.000 1.158 381 A CA 1.386 53.408 52.037 -0.024 0.000 0.661 381 A CB -0.709 18.284 19.000 -0.011 0.000 0.801 381 A HN 0.594 nan 8.150 nan 0.000 0.452 382 S N -1.122 114.562 115.700 -0.027 0.000 2.588 382 S HA 0.556 5.026 4.470 0.000 0.000 0.245 382 S C -0.069 174.512 174.600 -0.031 0.000 1.021 382 S CA -0.549 57.633 58.200 -0.031 0.000 1.006 382 S CB -0.332 62.857 63.200 -0.020 0.000 0.830 382 S HN 0.258 nan 8.310 nan 0.000 0.468 383 L N 1.516 122.719 121.223 -0.034 0.000 2.325 383 L HA 0.547 4.887 4.340 0.000 0.000 0.278 383 L C -0.295 176.545 176.870 -0.050 0.000 1.023 383 L CA -0.663 54.160 54.840 -0.029 0.000 0.811 383 L CB 1.902 43.956 42.059 -0.008 0.000 1.249 383 L HN 0.202 nan 8.230 nan 0.000 0.431 384 Q N 2.189 121.964 119.800 -0.042 0.000 2.421 384 Q HA 0.372 4.713 4.340 0.000 0.000 0.242 384 Q C -1.187 174.792 176.000 -0.036 0.000 1.024 384 Q CA -0.189 55.583 55.803 -0.053 0.000 0.891 384 Q CB 1.194 29.905 28.738 -0.045 0.000 1.222 384 Q HN 0.368 nan 8.270 nan 0.000 0.483 385 V N 3.338 123.228 119.914 -0.039 0.000 2.435 385 V HA 0.466 4.586 4.120 0.000 0.000 0.290 385 V C 0.384 176.473 176.094 -0.009 0.000 1.030 385 V CA -0.775 61.527 62.300 0.003 0.000 0.881 385 V CB 1.528 33.402 31.823 0.085 0.000 0.983 385 V HN 0.888 nan 8.190 nan 0.000 0.445 386 T N 1.891 116.452 114.554 0.011 0.000 2.899 386 T HA 0.254 4.604 4.350 0.000 0.000 0.295 386 T C 1.119 175.834 174.700 0.025 0.000 1.033 386 T CA -0.217 61.888 62.100 0.009 0.000 1.084 386 T CB 0.823 69.704 68.868 0.022 0.000 0.979 386 T HN 0.656 nan 8.240 nan 0.000 0.532 387 M N 1.552 121.158 119.600 0.010 0.000 2.279 387 M HA -0.141 4.339 4.480 0.000 0.000 0.264 387 M C 2.181 178.562 176.300 0.136 0.000 1.062 387 M CA 1.384 56.702 55.300 0.030 0.000 1.099 387 M CB -0.225 32.396 32.600 0.034 0.000 1.394 387 M HN 0.771 nan 8.290 nan 0.000 0.426 388 Q N -0.315 119.549 119.800 0.107 0.000 2.187 388 Q HA -0.153 4.187 4.340 0.000 0.000 0.199 388 Q C 1.652 177.729 176.000 0.128 0.000 0.957 388 Q CA 1.363 57.234 55.803 0.113 0.000 0.857 388 Q CB -0.674 28.111 28.738 0.077 0.000 0.929 388 Q HN 0.647 nan 8.270 nan 0.000 0.453 389 Q N 1.044 120.921 119.800 0.129 0.000 2.123 389 Q HA 0.066 4.406 4.340 0.000 0.000 0.199 389 Q C 2.231 178.381 176.000 0.250 0.000 0.966 389 Q CA 1.304 57.217 55.803 0.184 0.000 0.845 389 Q CB -0.246 28.568 28.738 0.128 0.000 0.907 389 Q HN 0.488 nan 8.270 nan 0.000 0.439 390 A N 1.056 123.992 122.820 0.193 0.000 1.908 390 A HA -0.293 4.027 4.320 0.000 0.000 0.218 390 A C 1.958 179.726 177.584 0.307 0.000 1.181 390 A CA 1.676 53.841 52.037 0.213 0.000 0.627 390 A CB -0.482 18.590 19.000 0.121 0.000 0.818 390 A HN 0.350 nan 8.150 nan 0.000 0.445 391 Q N -1.081 118.907 119.800 0.314 0.000 2.224 391 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 391 Q C 2.056 178.102 176.000 0.077 0.000 0.970 391 Q CA 1.068 56.999 55.803 0.213 0.000 0.865 391 Q CB -0.049 28.791 28.738 0.170 0.000 0.922 391 Q HN 0.474 nan 8.270 nan 0.000 0.445 392 K N 0.114 120.548 120.400 0.057 0.000 2.288 392 K HA -0.090 4.230 4.320 0.000 0.000 0.201 392 K C 0.245 176.623 176.600 -0.370 0.000 1.048 392 K CA 0.882 57.084 56.287 -0.142 0.000 0.956 392 K CB 0.305 32.710 32.500 -0.159 0.000 0.746 392 K HN 0.372 nan 8.250 nan 0.000 0.461 393 H N 0.081 119.132 119.070 -0.032 0.000 2.502 393 H HA 0.131 4.687 4.556 0.000 0.000 0.268 393 H C 0.666 175.899 175.328 -0.157 0.000 1.177 393 H CA -0.144 55.839 56.048 -0.107 0.000 0.961 393 H CB 0.653 30.333 29.762 -0.137 0.000 1.737 393 H HN 0.026 nan 8.280 nan 0.000 0.569 394 T N 0.303 114.835 114.554 -0.037 0.000 2.684 394 T HA -0.171 4.179 4.350 0.000 0.000 0.267 394 T C 1.859 176.516 174.700 -0.072 0.000 1.036 394 T CA 1.361 63.443 62.100 -0.031 0.000 1.148 394 T CB 0.171 69.026 68.868 -0.022 0.000 0.863 394 T HN 0.548 nan 8.240 nan 0.000 0.436 395 E N 0.599 120.742 120.200 -0.095 0.000 2.118 395 E HA -0.155 4.195 4.350 0.000 0.000 0.195 395 E C 2.162 178.613 176.600 -0.250 0.000 0.992 395 E CA 1.017 57.363 56.400 -0.090 0.000 0.804 395 E CB -0.263 29.432 29.700 -0.007 0.000 0.741 395 E HN 0.476 nan 8.360 nan 0.000 0.458 396 M N 0.714 119.972 119.600 -0.570 0.000 2.132 396 M HA -0.159 4.322 4.480 0.000 0.000 0.263 396 M C 2.151 178.273 176.300 -0.296 0.000 1.065 396 M CA 1.405 56.216 55.300 -0.816 0.000 1.122 396 M CB -0.026 32.134 32.600 -0.734 0.000 1.365 396 M HN 0.070 nan 8.290 nan 0.000 0.411 397 I N -0.195 120.234 120.570 -0.235 0.000 2.194 397 I HA -0.329 3.841 4.170 0.000 0.000 0.246 397 I C 2.195 178.364 176.117 0.087 0.000 1.093 397 I CA 1.713 62.970 61.300 -0.071 0.000 1.355 397 I CB -0.904 37.084 38.000 -0.020 0.000 1.046 397 I HN 0.349 nan 8.210 nan 0.000 0.413 398 T N 0.132 114.709 114.554 0.038 0.000 2.652 398 T HA -0.202 4.148 4.350 0.000 0.000 0.267 398 T C 1.916 176.624 174.700 0.013 0.000 1.039 398 T CA 2.223 64.346 62.100 0.037 0.000 1.153 398 T CB -0.431 68.456 68.868 0.031 0.000 0.863 398 T HN 0.382 nan 8.240 nan 0.000 0.428 399 T N 2.489 117.070 114.554 0.045 0.000 2.699 399 T HA -0.049 4.301 4.350 0.000 0.000 0.268 399 T C 1.963 176.682 174.700 0.032 0.000 1.036 399 T CA 0.996 63.144 62.100 0.079 0.000 1.147 399 T CB -0.530 68.487 68.868 0.248 0.000 0.862 399 T HN 0.250 nan 8.240 nan 0.000 0.446 400 L N 0.588 121.837 121.223 0.044 0.000 1.989 400 L HA -0.153 4.187 4.340 0.000 0.000 0.211 400 L C 2.745 179.588 176.870 -0.046 0.000 1.071 400 L CA 1.614 56.492 54.840 0.064 0.000 0.749 400 L CB -0.538 41.630 42.059 0.181 0.000 0.890 400 L HN 0.238 nan 8.230 nan 0.000 0.431 401 K N 0.639 120.917 120.400 -0.204 0.000 2.063 401 K HA -0.271 4.049 4.320 0.000 0.000 0.208 401 K C 2.247 178.698 176.600 -0.248 0.000 1.048 401 K CA 1.739 57.694 56.287 -0.552 0.000 0.928 401 K CB -0.029 32.075 32.500 -0.659 0.000 0.713 401 K HN 0.131 nan 8.250 nan 0.000 0.442 402 K N 1.221 121.550 120.400 -0.118 0.000 2.002 402 K HA -0.143 4.177 4.320 0.000 0.000 0.209 402 K C 2.039 178.627 176.600 -0.019 0.000 1.048 402 K CA 1.859 58.114 56.287 -0.053 0.000 0.930 402 K CB -0.284 32.202 32.500 -0.024 0.000 0.714 402 K HN 0.421 nan 8.250 nan 0.000 0.438 403 I N -1.941 118.620 120.570 -0.015 0.000 3.444 403 I HA -0.032 4.139 4.170 0.000 0.000 0.287 403 I C 1.359 177.524 176.117 0.081 0.000 1.302 403 I CA 0.423 61.741 61.300 0.030 0.000 1.368 403 I CB -0.181 37.796 38.000 -0.039 0.000 1.048 403 I HN 0.021 nan 8.210 nan 0.000 0.487 404 R N 1.546 122.062 120.500 0.026 0.000 2.200 404 R HA -0.033 4.307 4.340 0.000 0.000 0.234 404 R C 1.535 177.870 176.300 0.058 0.000 1.127 404 R CA 1.232 57.352 56.100 0.032 0.000 0.989 404 R CB -0.184 30.100 30.300 -0.026 0.000 0.869 404 R HN 0.470 nan 8.270 nan 0.000 0.459 405 R N -0.988 119.556 120.500 0.074 0.000 2.509 405 R HA 0.090 4.430 4.340 0.000 0.000 0.300 405 R C -0.515 175.862 176.300 0.130 0.000 0.985 405 R CA -0.358 55.787 56.100 0.075 0.000 1.092 405 R CB 0.400 30.729 30.300 0.047 0.000 1.237 405 R HN -0.008 nan 8.270 nan 0.000 0.546 406 F N 2.447 122.395 119.950 -0.003 0.000 2.685 406 F HA 0.084 4.612 4.527 0.001 0.000 0.349 406 F C 1.311 177.112 175.800 0.002 0.000 1.294 406 F CA -0.479 57.521 58.000 0.000 0.000 1.201 406 F CB 0.283 39.286 39.000 0.004 0.000 1.615 406 F HN -0.269 nan 8.300 nan 0.000 0.674 407 K N 2.479 122.750 120.400 -0.215 0.000 2.360 407 K HA -0.088 4.232 4.320 0.000 0.000 0.201 407 K C 1.862 178.255 176.600 -0.345 0.000 1.046 407 K CA 0.895 57.057 56.287 -0.209 0.000 0.940 407 K CB -0.505 31.913 32.500 -0.135 0.000 0.748 407 K HN 0.471 nan 8.250 nan 0.000 0.465 408 V N -0.389 119.087 119.914 -0.729 0.000 2.392 408 V HA -0.127 3.993 4.120 0.000 0.000 0.249 408 V C 1.085 176.951 176.094 -0.380 0.000 1.059 408 V CA 1.595 63.486 62.300 -0.681 0.000 1.051 408 V CB -0.254 30.890 31.823 -1.133 0.000 0.658 408 V HN 0.311 nan 8.190 nan 0.000 0.455 409 S N -1.124 114.394 115.700 -0.302 0.000 2.707 409 S HA 0.270 4.740 4.470 0.000 0.000 0.312 409 S C 0.651 175.264 174.600 0.023 0.000 1.116 409 S CA -0.669 57.519 58.200 -0.020 0.000 1.078 409 S CB 1.456 64.750 63.200 0.156 0.000 0.997 409 S HN 0.259 nan 8.310 nan 0.000 0.477 410 Q N 3.033 122.833 119.800 -0.000 0.000 2.096 410 Q HA -0.096 4.245 4.340 0.000 0.000 0.204 410 Q C 2.043 178.068 176.000 0.041 0.000 0.982 410 Q CA 1.726 57.537 55.803 0.015 0.000 0.850 410 Q CB -0.412 28.328 28.738 0.003 0.000 0.901 410 Q HN 0.736 nan 8.270 nan 0.000 0.422 411 V N 1.077 121.019 119.914 0.046 0.000 2.295 411 V HA -0.258 3.862 4.120 0.000 0.000 0.246 411 V C 2.382 178.520 176.094 0.073 0.000 1.049 411 V CA 1.502 63.833 62.300 0.052 0.000 1.024 411 V CB -0.565 31.286 31.823 0.046 0.000 0.648 411 V HN 0.297 nan 8.190 nan 0.000 0.447 412 I N -0.757 119.879 120.570 0.109 0.000 2.208 412 I HA -0.333 3.838 4.170 0.000 0.000 0.245 412 I C 2.538 178.730 176.117 0.126 0.000 1.097 412 I CA 1.880 63.260 61.300 0.134 0.000 1.363 412 I CB -0.322 37.814 38.000 0.227 0.000 1.051 412 I HN 0.307 nan 8.210 nan 0.000 0.413 413 M N 0.015 119.692 119.600 0.128 0.000 2.067 413 M HA -0.260 4.221 4.480 0.000 0.000 0.260 413 M C 2.328 178.673 176.300 0.076 0.000 1.069 413 M CA 1.888 57.248 55.300 0.100 0.000 1.117 413 M CB -0.517 32.129 32.600 0.077 0.000 1.334 413 M HN 0.183 nan 8.290 nan 0.000 0.407 414 E N 0.641 120.879 120.200 0.062 0.000 2.038 414 E HA -0.235 4.115 4.350 0.000 0.000 0.195 414 E C 1.928 178.561 176.600 0.055 0.000 1.000 414 E CA 1.589 58.020 56.400 0.051 0.000 0.803 414 E CB 0.112 29.836 29.700 0.039 0.000 0.750 414 E HN 0.391 nan 8.360 nan 0.000 0.448 415 K N 0.033 120.468 120.400 0.057 0.000 2.025 415 K HA -0.120 4.200 4.320 0.000 0.000 0.207 415 K C 2.491 179.136 176.600 0.075 0.000 1.049 415 K CA 1.505 57.825 56.287 0.056 0.000 0.933 415 K CB -0.199 32.332 32.500 0.052 0.000 0.714 415 K HN 0.161 nan 8.250 nan 0.000 0.438 416 S N 0.426 116.178 115.700 0.087 0.000 2.382 416 S HA -0.134 4.336 4.470 0.000 0.000 0.228 416 S C 2.067 176.751 174.600 0.140 0.000 1.027 416 S CA 1.664 59.929 58.200 0.109 0.000 0.991 416 S CB -0.616 62.636 63.200 0.087 0.000 0.823 416 S HN 0.145 nan 8.310 nan 0.000 0.469 417 T N 3.037 117.660 114.554 0.115 0.000 2.643 417 T HA -0.062 4.288 4.350 0.000 0.000 0.264 417 T C 1.852 176.642 174.700 0.150 0.000 1.045 417 T CA 1.652 63.835 62.100 0.137 0.000 1.155 417 T CB -0.493 68.432 68.868 0.094 0.000 0.863 417 T HN 0.312 nan 8.240 nan 0.000 0.420 418 M N 0.861 120.515 119.600 0.091 0.000 2.073 418 M HA -0.106 4.374 4.480 0.000 0.000 0.258 418 M C 2.170 178.496 176.300 0.044 0.000 1.070 418 M CA 1.706 57.036 55.300 0.051 0.000 1.103 418 M CB -1.027 31.589 32.600 0.026 0.000 1.321 418 M HN 0.209 nan 8.290 nan 0.000 0.405 419 L N -0.167 121.104 121.223 0.080 0.000 2.017 419 L HA -0.216 4.125 4.340 0.000 0.000 0.208 419 L C 2.461 179.441 176.870 0.183 0.000 1.073 419 L CA 1.933 56.825 54.840 0.087 0.000 0.745 419 L CB -1.618 40.532 42.059 0.152 0.000 0.894 419 L HN 0.483 nan 8.230 nan 0.000 0.432 420 Y N 0.227 120.610 120.300 0.138 0.000 2.128 420 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 420 Y C 2.423 178.377 175.900 0.091 0.000 1.154 420 Y CA 1.940 60.142 58.100 0.170 0.000 1.149 420 Y CB -0.188 38.340 38.460 0.112 0.000 0.976 420 Y HN 0.302 nan 8.280 nan 0.000 0.505 421 N N 0.974 119.661 118.700 -0.023 0.000 2.192 421 N HA -0.226 4.514 4.740 0.000 0.000 0.188 421 N C 1.794 177.169 175.510 -0.225 0.000 1.013 421 N CA 1.565 54.523 53.050 -0.152 0.000 0.863 421 N CB -0.389 38.081 38.487 -0.029 0.000 0.990 421 N HN 0.512 nan 8.380 nan 0.000 0.430 422 K N 0.221 120.488 120.400 -0.221 0.000 1.985 422 K HA -0.104 4.216 4.320 0.000 0.000 0.210 422 K C 1.828 178.169 176.600 -0.431 0.000 1.047 422 K CA 1.124 57.204 56.287 -0.345 0.000 0.932 422 K CB -0.241 31.985 32.500 -0.457 0.000 0.716 422 K HN -0.054 nan 8.250 nan 0.000 0.439 423 F N 1.763 121.536 119.950 -0.296 0.000 2.095 423 F HA -0.170 4.357 4.527 0.000 0.000 0.298 423 F C 2.575 178.078 175.800 -0.496 0.000 1.104 423 F CA 1.625 59.395 58.000 -0.382 0.000 1.232 423 F CB -0.506 38.357 39.000 -0.228 0.000 0.987 423 F HN 0.108 nan 8.300 nan 0.000 0.475 424 K N 0.274 120.420 120.400 -0.424 0.000 2.089 424 K HA -0.296 4.025 4.320 0.000 0.000 0.210 424 K C 1.833 178.109 176.600 -0.540 0.000 1.048 424 K CA 1.960 57.769 56.287 -0.797 0.000 0.926 424 K CB -0.389 31.595 32.500 -0.860 0.000 0.714 424 K HN 0.204 nan 8.250 nan 0.000 0.448 425 N N 0.237 118.723 118.700 -0.356 0.000 2.494 425 N HA -0.082 4.659 4.740 0.000 0.000 0.182 425 N C 1.529 176.915 175.510 -0.206 0.000 1.076 425 N CA 0.707 53.619 53.050 -0.231 0.000 0.908 425 N CB 0.096 38.470 38.487 -0.188 0.000 0.967 425 N HN 0.322 nan 8.380 nan 0.000 0.449 426 M N -2.665 116.759 119.600 -0.293 0.000 2.382 426 M HA 0.278 4.758 4.480 0.000 0.000 0.247 426 M C 0.103 176.229 176.300 -0.291 0.000 1.104 426 M CA 0.340 55.464 55.300 -0.294 0.000 1.030 426 M CB 0.079 32.461 32.600 -0.364 0.000 1.424 426 M HN -0.139 nan 8.290 nan 0.000 0.486 427 F N 0.719 120.619 119.950 -0.084 0.000 2.569 427 F HA 0.215 4.743 4.527 0.000 0.000 0.295 427 F C 1.754 177.591 175.800 0.062 0.000 1.115 427 F CA 0.377 58.395 58.000 0.029 0.000 1.450 427 F CB -0.273 38.811 39.000 0.141 0.000 1.107 427 F HN 0.161 nan 8.300 nan 0.000 0.563 428 L N 0.024 121.332 121.223 0.142 0.000 2.362 428 L HA -0.072 4.268 4.340 0.000 0.000 0.219 428 L C 1.985 178.897 176.870 0.071 0.000 1.134 428 L CA 0.922 55.830 54.840 0.113 0.000 0.807 428 L CB -0.162 41.918 42.059 0.035 0.000 0.927 428 L HN 0.121 nan 8.230 nan 0.000 0.447 429 V N -4.461 115.477 119.914 0.040 0.000 3.661 429 V HA 0.452 4.572 4.120 0.000 0.000 0.271 429 V C 1.097 177.214 176.094 0.039 0.000 1.315 429 V CA 0.160 62.471 62.300 0.019 0.000 1.072 429 V CB -0.729 31.080 31.823 -0.023 0.000 0.830 429 V HN 0.157 nan 8.190 nan 0.000 0.443 430 G N 0.301 109.149 108.800 0.080 0.000 2.403 430 G HA2 0.465 4.425 3.960 0.000 0.000 0.259 430 G HA3 0.465 4.425 3.960 0.000 0.000 0.259 430 G C 0.121 175.077 174.900 0.093 0.000 1.244 430 G CA -0.136 45.023 45.100 0.098 0.000 0.849 430 G HN 0.486 nan 8.290 nan 0.000 0.532 431 E N 1.179 121.420 120.200 0.068 0.000 2.583 431 E HA 0.167 4.518 4.350 0.000 0.000 0.213 431 E C 1.592 178.220 176.600 0.047 0.000 0.989 431 E CA -0.275 56.157 56.400 0.053 0.000 0.991 431 E CB 0.848 30.571 29.700 0.037 0.000 1.040 431 E HN 0.585 nan 8.360 nan 0.000 0.481 432 G N 0.656 109.489 108.800 0.056 0.000 2.489 432 G HA2 -0.004 3.956 3.960 0.000 0.000 0.271 432 G HA3 -0.004 3.956 3.960 0.000 0.000 0.271 432 G C 0.224 175.147 174.900 0.038 0.000 1.427 432 G CA -0.165 44.961 45.100 0.045 0.000 1.057 432 G HN 0.025 nan 8.290 nan 0.000 0.532 433 D N -0.356 120.060 120.400 0.027 0.000 2.623 433 D HA 0.163 4.803 4.640 0.000 0.000 0.252 433 D C 0.699 177.000 176.300 0.001 0.000 1.294 433 D CA -0.077 53.930 54.000 0.012 0.000 0.824 433 D CB 0.466 41.270 40.800 0.007 0.000 1.070 433 D HN 0.332 nan 8.370 nan 0.000 0.487 434 S N -0.390 115.314 115.700 0.007 0.000 2.580 434 S HA 0.142 4.613 4.470 0.000 0.000 0.274 434 S C 2.054 176.623 174.600 -0.052 0.000 1.329 434 S CA -0.737 57.454 58.200 -0.015 0.000 1.036 434 S CB 1.870 65.071 63.200 0.002 0.000 0.919 434 S HN 0.004 nan 8.310 nan 0.000 0.515 435 V N 1.202 121.070 119.914 -0.077 0.000 2.277 435 V HA -0.276 3.844 4.120 0.000 0.000 0.253 435 V C 2.060 178.045 176.094 -0.181 0.000 1.067 435 V CA 1.948 64.179 62.300 -0.115 0.000 1.047 435 V CB -1.668 30.086 31.823 -0.114 0.000 0.649 435 V HN 0.781 nan 8.190 nan 0.000 0.447 436 L N 0.297 121.377 121.223 -0.238 0.000 2.027 436 L HA -0.088 4.253 4.340 0.000 0.000 0.206 436 L C 2.678 179.421 176.870 -0.211 0.000 1.074 436 L CA 2.087 56.689 54.840 -0.396 0.000 0.745 436 L CB -1.001 40.571 42.059 -0.811 0.000 0.898 436 L HN 0.310 nan 8.230 nan 0.000 0.433 437 E N -0.519 119.642 120.200 -0.064 0.000 2.110 437 E HA -0.169 4.181 4.350 0.000 0.000 0.193 437 E C 2.251 178.883 176.600 0.053 0.000 0.988 437 E CA 1.186 57.653 56.400 0.111 0.000 0.804 437 E CB -0.121 29.655 29.700 0.127 0.000 0.745 437 E HN 0.253 nan 8.360 nan 0.000 0.458 438 V N 1.401 121.298 119.914 -0.027 0.000 2.626 438 V HA -0.196 3.924 4.120 0.000 0.000 0.252 438 V C 2.069 178.113 176.094 -0.084 0.000 1.067 438 V CA 1.447 63.721 62.300 -0.042 0.000 1.081 438 V CB -0.332 31.459 31.823 -0.054 0.000 0.686 438 V HN 0.307 nan 8.190 nan 0.000 0.468 439 L N -3.965 117.146 121.223 -0.188 0.000 2.554 439 L HA 0.448 4.789 4.340 0.000 0.000 0.225 439 L C 0.621 177.292 176.870 -0.331 0.000 1.104 439 L CA 0.772 55.429 54.840 -0.304 0.000 0.866 439 L CB -0.471 41.317 42.059 -0.450 0.000 1.047 439 L HN 0.019 nan 8.230 nan 0.000 0.468 440 F N 0.000 119.952 119.950 0.003 0.000 2.286 440 F HA 0.000 4.527 4.527 0.000 0.000 0.279 440 F CA 0.000 58.024 58.000 0.040 0.000 1.383 440 F CB 0.000 39.057 39.000 0.095 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574