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_G 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 0.000 174.618 174.600 0.031 0.000 1.055 347 S CA 0.000 58.220 58.200 0.034 0.000 1.107 347 S CB 0.000 63.215 63.200 0.024 0.000 0.593 348 M N 2.394 122.017 119.600 0.038 0.000 2.287 348 M HA 0.305 4.785 4.480 0.000 0.000 0.266 348 M C 1.015 177.338 176.300 0.038 0.000 1.079 348 M CA 2.151 57.468 55.300 0.028 0.000 1.146 348 M CB -0.486 32.135 32.600 0.034 0.000 1.374 348 M HN 0.188 nan 8.290 nan 0.000 0.435 349 D N -0.124 120.351 120.400 0.124 0.000 2.149 349 D HA -0.147 4.493 4.640 0.000 0.000 0.198 349 D C 2.116 178.535 176.300 0.198 0.000 0.990 349 D CA 1.969 56.149 54.000 0.300 0.000 0.839 349 D CB -0.228 40.716 40.800 0.240 0.000 0.948 349 D HN 0.597 nan 8.370 nan 0.000 0.460 350 S N -0.512 115.249 115.700 0.101 0.000 2.425 350 S HA -0.007 4.463 4.470 0.000 0.000 0.225 350 S C 1.940 176.555 174.600 0.024 0.000 1.024 350 S CA 0.105 58.347 58.200 0.071 0.000 0.951 350 S CB 0.058 63.289 63.200 0.052 0.000 0.796 350 S HN 0.016 nan 8.310 nan 0.000 0.498 351 R N 1.193 121.693 120.500 -0.000 0.000 2.096 351 R HA 0.123 4.463 4.340 0.000 0.000 0.235 351 R C 2.104 178.367 176.300 -0.062 0.000 1.127 351 R CA 1.150 57.237 56.100 -0.021 0.000 0.968 351 R CB -0.741 29.548 30.300 -0.017 0.000 0.861 351 R HN 0.500 nan 8.270 nan 0.000 0.440 352 L N 0.080 121.208 121.223 -0.158 0.000 2.095 352 L HA -0.123 4.217 4.340 0.000 0.000 0.204 352 L C 2.554 179.312 176.870 -0.186 0.000 1.080 352 L CA 1.079 55.740 54.840 -0.299 0.000 0.759 352 L CB -0.389 41.205 42.059 -0.776 0.000 0.914 352 L HN 0.188 nan 8.230 nan 0.000 0.439 353 Q N -0.390 119.365 119.800 -0.076 0.000 2.135 353 Q HA -0.246 4.095 4.340 0.000 0.000 0.204 353 Q C 2.343 178.386 176.000 0.072 0.000 0.981 353 Q CA 1.453 57.319 55.803 0.105 0.000 0.856 353 Q CB -0.130 28.703 28.738 0.158 0.000 0.902 353 Q HN 0.315 nan 8.270 nan 0.000 0.425 354 R N 0.509 121.027 120.500 0.029 0.000 2.073 354 R HA -0.137 4.203 4.340 0.000 0.000 0.234 354 R C 2.150 178.460 176.300 0.017 0.000 1.134 354 R CA 1.276 57.386 56.100 0.018 0.000 0.952 354 R CB -0.215 30.090 30.300 0.008 0.000 0.850 354 R HN 0.302 nan 8.270 nan 0.000 0.433 355 I N -0.834 119.745 120.570 0.016 0.000 2.179 355 I HA -0.311 3.859 4.170 0.000 0.000 0.242 355 I C 2.580 178.737 176.117 0.066 0.000 1.088 355 I CA 1.385 62.701 61.300 0.026 0.000 1.357 355 I CB -0.674 37.335 38.000 0.015 0.000 1.051 355 I HN 0.392 nan 8.210 nan 0.000 0.409 356 H N 1.177 120.226 119.070 -0.034 0.000 2.319 356 H HA -0.215 4.341 4.556 0.000 0.000 0.299 356 H C 2.297 177.614 175.328 -0.019 0.000 1.092 356 H CA 1.570 57.603 56.048 -0.024 0.000 1.302 356 H CB 0.263 30.019 29.762 -0.009 0.000 1.373 356 H HN 0.356 nan 8.280 nan 0.000 0.497 357 A N 1.199 123.977 122.820 -0.070 0.000 1.908 357 A HA -0.185 4.135 4.320 0.000 0.000 0.218 357 A C 2.307 179.834 177.584 -0.095 0.000 1.181 357 A CA 1.625 53.587 52.037 -0.125 0.000 0.627 357 A CB -0.412 18.557 19.000 -0.052 0.000 0.818 357 A HN 0.470 nan 8.150 nan 0.000 0.445 358 E N 0.003 120.175 120.200 -0.046 0.000 2.058 358 E HA -0.195 4.155 4.350 0.000 0.000 0.194 358 E C 1.993 178.564 176.600 -0.049 0.000 0.997 358 E CA 1.395 57.774 56.400 -0.035 0.000 0.801 358 E CB -0.402 29.291 29.700 -0.012 0.000 0.746 358 E HN 0.731 nan 8.360 nan 0.000 0.450 359 I N 0.625 121.168 120.570 -0.046 0.000 2.127 359 I HA -0.307 3.864 4.170 0.000 0.000 0.241 359 I C 2.442 178.493 176.117 -0.110 0.000 1.075 359 I CA 1.304 62.570 61.300 -0.057 0.000 1.334 359 I CB -0.235 37.762 38.000 -0.004 0.000 1.040 359 I HN 0.007 nan 8.210 nan 0.000 0.405 360 K N 0.854 121.157 120.400 -0.161 0.000 2.044 360 K HA -0.182 4.138 4.320 0.000 0.000 0.210 360 K C 1.841 178.365 176.600 -0.126 0.000 1.049 360 K CA 1.635 57.817 56.287 -0.175 0.000 0.927 360 K CB -0.223 32.130 32.500 -0.244 0.000 0.713 360 K HN 0.234 nan 8.250 nan 0.000 0.443 361 N N -0.113 118.525 118.700 -0.102 0.000 2.381 361 N HA -0.096 4.644 4.740 0.000 0.000 0.182 361 N C 1.281 176.756 175.510 -0.058 0.000 1.025 361 N CA 1.424 54.432 53.050 -0.071 0.000 0.888 361 N CB -0.088 38.366 38.487 -0.055 0.000 0.965 361 N HN 0.239 nan 8.380 nan 0.000 0.438 362 S N -0.684 114.977 115.700 -0.066 0.000 2.593 362 S HA 0.196 4.666 4.470 0.000 0.000 0.217 362 S C 1.317 175.872 174.600 -0.075 0.000 0.966 362 S CA -0.014 58.155 58.200 -0.052 0.000 0.914 362 S CB 0.023 63.198 63.200 -0.041 0.000 0.776 362 S HN 0.182 nan 8.310 nan 0.000 0.523 363 L N 0.403 121.556 121.223 -0.116 0.000 3.069 363 L HA 0.312 4.652 4.340 0.000 0.000 0.271 363 L C -0.047 176.764 176.870 -0.099 0.000 1.201 363 L CA -0.351 54.387 54.840 -0.170 0.000 1.015 363 L CB 0.220 42.085 42.059 -0.323 0.000 1.371 363 L HN 0.050 nan 8.230 nan 0.000 0.574 364 K N 1.023 121.386 120.400 -0.062 0.000 2.448 364 K HA 0.078 4.398 4.320 0.000 0.000 0.278 364 K C 1.205 177.803 176.600 -0.004 0.000 1.009 364 K CA 0.087 56.354 56.287 -0.033 0.000 0.995 364 K CB 1.649 34.132 32.500 -0.028 0.000 0.917 364 K HN 0.125 nan 8.250 nan 0.000 0.481 365 I N 1.446 122.021 120.570 0.008 0.000 2.454 365 I HA -0.277 3.893 4.170 0.000 0.000 0.254 365 I C 1.154 177.288 176.117 0.028 0.000 1.156 365 I CA 1.361 62.679 61.300 0.031 0.000 1.433 365 I CB -0.246 37.771 38.000 0.029 0.000 1.082 365 I HN 0.595 nan 8.210 nan 0.000 0.432 366 D N -0.486 119.923 120.400 0.015 0.000 2.525 366 D HA 0.018 4.658 4.640 0.000 0.000 0.229 366 D C 0.218 176.525 176.300 0.011 0.000 1.202 366 D CA -0.032 53.976 54.000 0.013 0.000 0.828 366 D CB -0.418 40.386 40.800 0.007 0.000 1.008 366 D HN 0.212 nan 8.370 nan 0.000 0.493 367 N N 0.726 119.434 118.700 0.013 0.000 3.091 367 N HA 0.002 4.742 4.740 0.000 0.000 0.185 367 N C -1.527 173.991 175.510 0.013 0.000 1.398 367 N CA -0.391 52.664 53.050 0.010 0.000 0.938 367 N CB 0.297 38.784 38.487 -0.001 0.000 1.605 367 N HN 0.047 nan 8.380 nan 0.000 0.597 368 L N 2.051 123.294 121.223 0.033 0.000 2.315 368 L HA 0.423 4.763 4.340 0.000 0.000 0.283 368 L C -0.324 176.572 176.870 0.043 0.000 1.089 368 L CA 0.503 55.374 54.840 0.053 0.000 0.833 368 L CB 0.644 42.766 42.059 0.105 0.000 1.170 368 L HN 0.187 nan 8.230 nan 0.000 0.442 369 D N 3.993 124.410 120.400 0.029 0.000 2.412 369 D HA 0.146 4.786 4.640 0.000 0.000 0.276 369 D C 1.015 177.334 176.300 0.033 0.000 1.196 369 D CA -0.234 53.782 54.000 0.026 0.000 0.905 369 D CB 0.962 41.768 40.800 0.010 0.000 1.081 369 D HN 0.364 nan 8.370 nan 0.000 0.502 370 V N 3.264 123.214 119.914 0.060 0.000 2.282 370 V HA -0.306 3.814 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 1.979 64.326 62.300 0.078 0.000 1.032 370 V CB -0.610 31.272 31.823 0.100 0.000 0.645 370 V HN 0.517 nan 8.190 nan 0.000 0.447 371 N N -0.384 118.338 118.700 0.037 0.000 2.120 371 N HA -0.198 4.542 4.740 0.000 0.000 0.188 371 N C 2.058 177.579 175.510 0.019 0.000 1.024 371 N CA 1.263 54.329 53.050 0.027 0.000 0.852 371 N CB -0.272 38.228 38.487 0.021 0.000 1.003 371 N HN 0.380 nan 8.380 nan 0.000 0.424 372 R N 0.648 121.157 120.500 0.014 0.000 2.103 372 R HA -0.175 4.165 4.340 0.000 0.000 0.242 372 R C 2.296 178.598 176.300 0.003 0.000 1.142 372 R CA 1.453 57.556 56.100 0.006 0.000 0.960 372 R CB -0.674 29.626 30.300 0.000 0.000 0.858 372 R HN 0.365 nan 8.270 nan 0.000 0.439 373 C N 0.184 119.485 119.300 0.002 0.000 2.453 373 C HA -0.007 4.453 4.460 0.000 0.000 0.277 373 C C 2.562 177.559 174.990 0.012 0.000 1.262 373 C CA 0.576 59.590 59.018 -0.005 0.000 1.718 373 C CB -0.876 26.852 27.740 -0.020 0.000 2.031 373 C HN 0.585 nan 8.230 nan 0.000 0.480 374 I N 0.649 121.234 120.570 0.024 0.000 2.179 374 I HA -0.198 3.973 4.170 0.000 0.000 0.242 374 I C 2.569 178.700 176.117 0.023 0.000 1.088 374 I CA 1.877 63.195 61.300 0.030 0.000 1.357 374 I CB -0.791 37.229 38.000 0.035 0.000 1.051 374 I HN 0.468 nan 8.210 nan 0.000 0.409 375 E N 1.087 121.298 120.200 0.018 0.000 2.097 375 E HA -0.257 4.094 4.350 0.000 0.000 0.196 375 E C 2.343 178.951 176.600 0.014 0.000 1.000 375 E CA 1.503 57.912 56.400 0.014 0.000 0.804 375 E CB -0.233 29.474 29.700 0.010 0.000 0.740 375 E HN 0.536 nan 8.360 nan 0.000 0.454 376 A N 1.030 123.858 122.820 0.014 0.000 1.902 376 A HA -0.166 4.154 4.320 0.000 0.000 0.217 376 A C 2.185 179.785 177.584 0.027 0.000 1.181 376 A CA 1.069 53.116 52.037 0.016 0.000 0.623 376 A CB -0.587 18.420 19.000 0.012 0.000 0.818 376 A HN 0.142 nan 8.150 nan 0.000 0.443 377 L N -0.636 120.606 121.223 0.032 0.000 2.056 377 L HA -0.179 4.161 4.340 0.000 0.000 0.207 377 L C 2.090 178.983 176.870 0.038 0.000 1.078 377 L CA 1.433 56.300 54.840 0.045 0.000 0.749 377 L CB -0.656 41.431 42.059 0.047 0.000 0.901 377 L HN 0.321 nan 8.230 nan 0.000 0.433 378 D N -0.211 120.205 120.400 0.026 0.000 2.117 378 D HA -0.220 4.420 4.640 0.000 0.000 0.197 378 D C 1.991 178.299 176.300 0.012 0.000 0.987 378 D CA 1.142 55.152 54.000 0.017 0.000 0.829 378 D CB 0.033 40.842 40.800 0.013 0.000 0.961 378 D HN 0.366 nan 8.370 nan 0.000 0.460 379 E N 0.151 120.360 120.200 0.014 0.000 2.038 379 E HA -0.187 4.163 4.350 0.000 0.000 0.195 379 E C 2.155 178.763 176.600 0.013 0.000 1.000 379 E CA 0.613 57.018 56.400 0.010 0.000 0.803 379 E CB -0.131 29.575 29.700 0.009 0.000 0.750 379 E HN 0.081 nan 8.360 nan 0.000 0.448 380 L N 0.764 122.004 121.223 0.028 0.000 2.079 380 L HA -0.102 4.238 4.340 0.000 0.000 0.210 380 L C 2.168 179.058 176.870 0.033 0.000 1.081 380 L CA 2.115 56.985 54.840 0.049 0.000 0.752 380 L CB -0.531 41.581 42.059 0.090 0.000 0.896 380 L HN 0.199 nan 8.230 nan 0.000 0.433 381 A N -1.384 121.446 122.820 0.017 0.000 2.121 381 A HA -0.093 4.227 4.320 0.000 0.000 0.218 381 A C 2.213 179.776 177.584 -0.036 0.000 1.154 381 A CA 1.293 53.319 52.037 -0.017 0.000 0.679 381 A CB -0.725 18.271 19.000 -0.007 0.000 0.795 381 A HN 0.629 nan 8.150 nan 0.000 0.458 382 S N -1.177 114.510 115.700 -0.022 0.000 2.554 382 S HA 0.460 4.930 4.470 0.000 0.000 0.226 382 S C 0.187 174.770 174.600 -0.028 0.000 0.980 382 S CA -0.511 57.673 58.200 -0.026 0.000 0.939 382 S CB -0.325 62.865 63.200 -0.016 0.000 0.832 382 S HN 0.287 nan 8.310 nan 0.000 0.486 383 L N 1.516 122.723 121.223 -0.027 0.000 2.343 383 L HA 0.538 4.878 4.340 0.000 0.000 0.275 383 L C -0.093 176.752 176.870 -0.043 0.000 1.056 383 L CA -0.661 54.165 54.840 -0.023 0.000 0.804 383 L CB 1.466 43.524 42.059 -0.002 0.000 1.203 383 L HN 0.158 nan 8.230 nan 0.000 0.440 384 Q N 1.932 121.710 119.800 -0.036 0.000 2.509 384 Q HA 0.301 4.641 4.340 0.000 0.000 0.230 384 Q C -1.114 174.867 176.000 -0.031 0.000 1.089 384 Q CA -0.250 55.523 55.803 -0.049 0.000 0.901 384 Q CB 1.028 29.740 28.738 -0.043 0.000 1.208 384 Q HN 0.390 nan 8.270 nan 0.000 0.529 385 V N 3.471 123.366 119.914 -0.032 0.000 2.432 385 V HA 0.290 4.410 4.120 0.000 0.000 0.271 385 V C 0.634 176.725 176.094 -0.004 0.000 1.046 385 V CA -0.575 61.736 62.300 0.018 0.000 0.945 385 V CB 0.812 32.706 31.823 0.118 0.000 0.992 385 V HN 0.838 nan 8.190 nan 0.000 0.471 386 T N 2.195 116.757 114.554 0.015 0.000 2.898 386 T HA 0.221 4.571 4.350 0.000 0.000 0.301 386 T C 1.142 175.859 174.700 0.029 0.000 1.049 386 T CA -0.247 61.859 62.100 0.009 0.000 1.095 386 T CB 0.799 69.679 68.868 0.021 0.000 0.976 386 T HN 0.614 nan 8.240 nan 0.000 0.539 387 M N 1.573 121.182 119.600 0.015 0.000 2.267 387 M HA -0.154 4.326 4.480 0.000 0.000 0.263 387 M C 2.247 178.621 176.300 0.124 0.000 1.063 387 M CA 1.431 56.759 55.300 0.047 0.000 1.090 387 M CB -0.251 32.382 32.600 0.055 0.000 1.392 387 M HN 0.764 nan 8.290 nan 0.000 0.422 388 Q N -0.242 119.613 119.800 0.092 0.000 2.224 388 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 388 Q C 1.543 177.604 176.000 0.102 0.000 0.970 388 Q CA 1.490 57.348 55.803 0.091 0.000 0.865 388 Q CB -0.648 28.127 28.738 0.062 0.000 0.922 388 Q HN 0.670 nan 8.270 nan 0.000 0.445 389 Q N 0.571 120.443 119.800 0.119 0.000 2.250 389 Q HA 0.177 4.517 4.340 0.000 0.000 0.200 389 Q C 2.138 178.290 176.000 0.253 0.000 0.941 389 Q CA 0.934 56.842 55.803 0.176 0.000 0.872 389 Q CB -0.055 28.776 28.738 0.155 0.000 0.965 389 Q HN 0.458 nan 8.270 nan 0.000 0.480 390 A N 1.163 124.107 122.820 0.207 0.000 1.898 390 A HA -0.225 4.095 4.320 0.000 0.000 0.216 390 A C 1.947 179.690 177.584 0.265 0.000 1.181 390 A CA 1.293 53.467 52.037 0.227 0.000 0.620 390 A CB -0.359 18.753 19.000 0.186 0.000 0.819 390 A HN 0.304 nan 8.150 nan 0.000 0.442 391 Q N -0.818 119.143 119.800 0.269 0.000 2.291 391 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 391 Q C 1.955 177.977 176.000 0.038 0.000 0.970 391 Q CA 0.930 56.841 55.803 0.181 0.000 0.876 391 Q CB -0.071 28.762 28.738 0.158 0.000 0.935 391 Q HN 0.509 nan 8.270 nan 0.000 0.455 392 K N 0.257 120.647 120.400 -0.016 0.000 2.155 392 K HA -0.078 4.242 4.320 0.000 0.000 0.203 392 K C 0.434 176.789 176.600 -0.409 0.000 1.052 392 K CA 0.834 56.983 56.287 -0.230 0.000 0.948 392 K CB 0.323 32.634 32.500 -0.315 0.000 0.728 392 K HN 0.346 nan 8.250 nan 0.000 0.448 393 H N 0.402 119.455 119.070 -0.028 0.000 2.476 393 H HA 0.078 4.635 4.556 0.000 0.000 0.256 393 H C 1.120 176.355 175.328 -0.155 0.000 1.321 393 H CA 0.133 56.119 56.048 -0.103 0.000 1.056 393 H CB 0.460 30.144 29.762 -0.131 0.000 1.643 393 H HN 0.223 nan 8.280 nan 0.000 0.541 394 T N -2.369 112.163 114.554 -0.037 0.000 2.867 394 T HA -0.113 4.237 4.350 0.000 0.000 0.268 394 T C 1.577 176.234 174.700 -0.071 0.000 1.057 394 T CA 0.800 62.881 62.100 -0.032 0.000 1.136 394 T CB 0.219 69.080 68.868 -0.012 0.000 0.874 394 T HN 0.365 nan 8.240 nan 0.000 0.466 395 E N 0.644 120.790 120.200 -0.090 0.000 2.118 395 E HA -0.131 4.219 4.350 0.000 0.000 0.195 395 E C 2.127 178.575 176.600 -0.252 0.000 0.992 395 E CA 1.361 57.709 56.400 -0.085 0.000 0.804 395 E CB -0.303 29.398 29.700 0.001 0.000 0.741 395 E HN 0.555 nan 8.360 nan 0.000 0.458 396 M N 0.719 119.976 119.600 -0.572 0.000 2.132 396 M HA -0.158 4.322 4.480 0.000 0.000 0.263 396 M C 2.150 178.265 176.300 -0.308 0.000 1.065 396 M CA 1.402 56.209 55.300 -0.822 0.000 1.122 396 M CB -0.027 32.127 32.600 -0.744 0.000 1.365 396 M HN 0.069 nan 8.290 nan 0.000 0.411 397 I N -0.177 120.245 120.570 -0.247 0.000 2.194 397 I HA -0.330 3.840 4.170 0.000 0.000 0.246 397 I C 2.198 178.350 176.117 0.059 0.000 1.093 397 I CA 1.725 62.968 61.300 -0.095 0.000 1.355 397 I CB -0.898 37.081 38.000 -0.035 0.000 1.046 397 I HN 0.349 nan 8.210 nan 0.000 0.413 398 T N 0.121 114.688 114.554 0.021 0.000 2.652 398 T HA -0.205 4.145 4.350 0.000 0.000 0.267 398 T C 1.912 176.615 174.700 0.005 0.000 1.039 398 T CA 2.231 64.345 62.100 0.023 0.000 1.153 398 T CB -0.433 68.448 68.868 0.021 0.000 0.863 398 T HN 0.383 nan 8.240 nan 0.000 0.428 399 T N 2.447 117.022 114.554 0.035 0.000 2.699 399 T HA -0.038 4.312 4.350 0.000 0.000 0.268 399 T C 1.962 176.678 174.700 0.027 0.000 1.036 399 T CA 0.963 63.107 62.100 0.072 0.000 1.147 399 T CB -0.511 68.501 68.868 0.239 0.000 0.862 399 T HN 0.250 nan 8.240 nan 0.000 0.446 400 L N 0.595 121.838 121.223 0.034 0.000 1.989 400 L HA -0.150 4.190 4.340 0.000 0.000 0.211 400 L C 2.744 179.591 176.870 -0.039 0.000 1.071 400 L CA 1.608 56.482 54.840 0.056 0.000 0.749 400 L CB -0.539 41.615 42.059 0.159 0.000 0.890 400 L HN 0.234 nan 8.230 nan 0.000 0.431 401 K N 0.651 120.941 120.400 -0.183 0.000 2.074 401 K HA -0.276 4.044 4.320 0.000 0.000 0.209 401 K C 2.251 178.712 176.600 -0.232 0.000 1.048 401 K CA 1.795 57.780 56.287 -0.503 0.000 0.926 401 K CB -0.045 32.089 32.500 -0.610 0.000 0.713 401 K HN 0.128 nan 8.250 nan 0.000 0.444 402 K N 1.200 121.533 120.400 -0.112 0.000 2.002 402 K HA -0.146 4.174 4.320 0.000 0.000 0.209 402 K C 2.036 178.626 176.600 -0.016 0.000 1.048 402 K CA 1.879 58.136 56.287 -0.051 0.000 0.930 402 K CB -0.284 32.202 32.500 -0.024 0.000 0.714 402 K HN 0.432 nan 8.250 nan 0.000 0.438 403 I N -2.023 118.540 120.570 -0.012 0.000 3.444 403 I HA -0.023 4.147 4.170 0.000 0.000 0.287 403 I C 1.366 177.533 176.117 0.085 0.000 1.302 403 I CA 0.382 61.701 61.300 0.033 0.000 1.368 403 I CB -0.170 37.807 38.000 -0.037 0.000 1.048 403 I HN 0.012 nan 8.210 nan 0.000 0.487 404 R N 1.562 122.081 120.500 0.031 0.000 2.200 404 R HA -0.037 4.303 4.340 0.000 0.000 0.234 404 R C 1.551 177.888 176.300 0.061 0.000 1.127 404 R CA 1.259 57.382 56.100 0.038 0.000 0.989 404 R CB -0.192 30.097 30.300 -0.018 0.000 0.869 404 R HN 0.469 nan 8.270 nan 0.000 0.459 405 R N -0.984 119.562 120.500 0.077 0.000 2.509 405 R HA 0.089 4.429 4.340 0.000 0.000 0.300 405 R C -0.503 175.874 176.300 0.128 0.000 0.985 405 R CA -0.359 55.786 56.100 0.075 0.000 1.092 405 R CB 0.395 30.724 30.300 0.048 0.000 1.237 405 R HN -0.007 nan 8.270 nan 0.000 0.546 406 F N 2.412 122.361 119.950 -0.002 0.000 2.685 406 F HA 0.083 4.610 4.527 0.000 0.000 0.349 406 F C 1.299 177.101 175.800 0.003 0.000 1.294 406 F CA -0.479 57.522 58.000 0.001 0.000 1.201 406 F CB 0.277 39.279 39.000 0.004 0.000 1.615 406 F HN -0.270 nan 8.300 nan 0.000 0.674 407 K N 2.448 122.717 120.400 -0.219 0.000 2.360 407 K HA -0.086 4.234 4.320 0.000 0.000 0.201 407 K C 1.845 178.237 176.600 -0.347 0.000 1.046 407 K CA 0.890 57.051 56.287 -0.211 0.000 0.940 407 K CB -0.498 31.920 32.500 -0.136 0.000 0.748 407 K HN 0.474 nan 8.250 nan 0.000 0.465 408 V N -0.471 119.002 119.914 -0.735 0.000 2.407 408 V HA -0.113 4.007 4.120 0.000 0.000 0.248 408 V C 1.029 176.897 176.094 -0.376 0.000 1.055 408 V CA 1.553 63.446 62.300 -0.678 0.000 1.049 408 V CB -0.229 30.925 31.823 -1.116 0.000 0.662 408 V HN 0.312 nan 8.190 nan 0.000 0.455 409 S N -1.106 114.415 115.700 -0.297 0.000 2.707 409 S HA 0.270 4.740 4.470 0.000 0.000 0.312 409 S C 0.644 175.258 174.600 0.024 0.000 1.116 409 S CA -0.664 57.525 58.200 -0.018 0.000 1.078 409 S CB 1.463 64.756 63.200 0.156 0.000 0.997 409 S HN 0.254 nan 8.310 nan 0.000 0.477 410 Q N 3.026 122.826 119.800 0.001 0.000 2.096 410 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 410 Q C 2.032 178.058 176.000 0.042 0.000 0.982 410 Q CA 1.726 57.539 55.803 0.016 0.000 0.850 410 Q CB -0.392 28.348 28.738 0.004 0.000 0.901 410 Q HN 0.737 nan 8.270 nan 0.000 0.422 411 V N 1.039 120.982 119.914 0.048 0.000 2.295 411 V HA -0.254 3.866 4.120 0.000 0.000 0.246 411 V C 2.379 178.518 176.094 0.075 0.000 1.049 411 V CA 1.463 63.795 62.300 0.053 0.000 1.024 411 V CB -0.556 31.295 31.823 0.047 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 0.110 0.000 2.208 412 I HA -0.333 3.837 4.170 0.000 0.000 0.245 412 I C 2.545 178.738 176.117 0.127 0.000 1.097 412 I CA 1.893 63.274 61.300 0.135 0.000 1.363 412 I CB -0.326 37.810 38.000 0.226 0.000 1.051 412 I HN 0.305 nan 8.210 nan 0.000 0.413 413 M N 0.019 119.697 119.600 0.130 0.000 2.067 413 M HA -0.262 4.218 4.480 0.000 0.000 0.260 413 M C 2.330 178.677 176.300 0.079 0.000 1.069 413 M CA 1.895 57.257 55.300 0.103 0.000 1.117 413 M CB -0.515 32.132 32.600 0.079 0.000 1.334 413 M HN 0.188 nan 8.290 nan 0.000 0.407 414 E N 0.620 120.859 120.200 0.066 0.000 2.038 414 E HA -0.233 4.117 4.350 0.000 0.000 0.195 414 E C 1.927 178.563 176.600 0.059 0.000 1.000 414 E CA 1.573 58.005 56.400 0.055 0.000 0.803 414 E CB 0.116 29.841 29.700 0.042 0.000 0.750 414 E HN 0.393 nan 8.360 nan 0.000 0.448 415 K N 0.040 120.477 120.400 0.061 0.000 2.025 415 K HA -0.119 4.201 4.320 0.000 0.000 0.207 415 K C 2.490 179.138 176.600 0.080 0.000 1.049 415 K CA 1.509 57.832 56.287 0.060 0.000 0.933 415 K CB -0.200 32.333 32.500 0.055 0.000 0.714 415 K HN 0.159 nan 8.250 nan 0.000 0.438 416 S N 0.429 116.183 115.700 0.091 0.000 2.382 416 S HA -0.135 4.335 4.470 0.000 0.000 0.228 416 S C 2.064 176.752 174.600 0.147 0.000 1.027 416 S CA 1.665 59.933 58.200 0.113 0.000 0.991 416 S CB -0.617 62.637 63.200 0.089 0.000 0.823 416 S HN 0.145 nan 8.310 nan 0.000 0.469 417 T N 3.009 117.637 114.554 0.124 0.000 2.643 417 T HA -0.059 4.291 4.350 0.000 0.000 0.264 417 T C 1.850 176.648 174.700 0.164 0.000 1.045 417 T CA 1.645 63.834 62.100 0.150 0.000 1.155 417 T CB -0.488 68.443 68.868 0.104 0.000 0.863 417 T HN 0.311 nan 8.240 nan 0.000 0.420 418 M N 0.836 120.497 119.600 0.102 0.000 2.082 418 M HA -0.105 4.375 4.480 0.000 0.000 0.258 418 M C 2.169 178.504 176.300 0.059 0.000 1.069 418 M CA 1.702 57.039 55.300 0.062 0.000 1.102 418 M CB -1.004 31.617 32.600 0.035 0.000 1.336 418 M HN 0.209 nan 8.290 nan 0.000 0.404 419 L N -0.157 121.124 121.223 0.098 0.000 2.017 419 L HA -0.214 4.126 4.340 0.000 0.000 0.208 419 L C 2.464 179.467 176.870 0.222 0.000 1.073 419 L CA 1.939 56.848 54.840 0.115 0.000 0.745 419 L CB -1.629 40.532 42.059 0.170 0.000 0.894 419 L HN 0.481 nan 8.230 nan 0.000 0.432 420 Y N 0.403 120.801 120.300 0.164 0.000 2.114 420 Y HA -0.337 4.213 4.550 0.000 0.000 0.282 420 Y C 2.393 178.370 175.900 0.128 0.000 1.165 420 Y CA 2.039 60.255 58.100 0.194 0.000 1.148 420 Y CB -0.196 38.340 38.460 0.126 0.000 0.972 420 Y HN 0.325 nan 8.280 nan 0.000 0.504 421 N N 0.938 119.624 118.700 -0.023 0.000 2.192 421 N HA -0.229 4.511 4.740 0.000 0.000 0.188 421 N C 1.787 177.165 175.510 -0.220 0.000 1.013 421 N CA 1.611 54.569 53.050 -0.153 0.000 0.863 421 N CB -0.452 38.018 38.487 -0.028 0.000 0.990 421 N HN 0.500 nan 8.380 nan 0.000 0.430 422 K N 0.199 120.471 120.400 -0.214 0.000 1.991 422 K HA -0.118 4.203 4.320 0.000 0.000 0.212 422 K C 1.809 178.127 176.600 -0.470 0.000 1.049 422 K CA 1.239 57.309 56.287 -0.363 0.000 0.932 422 K CB -0.219 31.988 32.500 -0.488 0.000 0.717 422 K HN -0.006 nan 8.250 nan 0.000 0.441 423 F N 1.510 121.274 119.950 -0.310 0.000 2.102 423 F HA -0.136 4.391 4.527 0.000 0.000 0.298 423 F C 2.566 178.047 175.800 -0.530 0.000 1.105 423 F CA 1.503 59.248 58.000 -0.426 0.000 1.239 423 F CB -0.473 38.380 39.000 -0.246 0.000 0.991 423 F HN 0.080 nan 8.300 nan 0.000 0.474 424 K N 0.447 120.598 120.400 -0.415 0.000 2.059 424 K HA -0.314 4.006 4.320 0.000 0.000 0.212 424 K C 1.956 178.255 176.600 -0.502 0.000 1.050 424 K CA 2.081 57.917 56.287 -0.752 0.000 0.927 424 K CB -0.394 31.670 32.500 -0.726 0.000 0.714 424 K HN 0.199 nan 8.250 nan 0.000 0.447 425 N N 0.363 118.859 118.700 -0.339 0.000 2.244 425 N HA -0.151 4.589 4.740 0.000 0.000 0.183 425 N C 1.800 177.182 175.510 -0.213 0.000 1.016 425 N CA 1.527 54.443 53.050 -0.223 0.000 0.866 425 N CB -0.049 38.324 38.487 -0.190 0.000 0.980 425 N HN 0.349 nan 8.380 nan 0.000 0.430 426 M N -2.049 117.363 119.600 -0.314 0.000 2.447 426 M HA 0.121 4.601 4.480 0.000 0.000 0.264 426 M C 0.637 176.769 176.300 -0.280 0.000 1.095 426 M CA 0.945 56.055 55.300 -0.316 0.000 1.125 426 M CB -0.190 32.163 32.600 -0.410 0.000 1.389 426 M HN -0.085 nan 8.290 nan 0.000 0.459 427 F N 1.067 120.932 119.950 -0.141 0.000 2.325 427 F HA 0.071 4.598 4.527 0.000 0.000 0.299 427 F C 1.885 177.686 175.800 0.002 0.000 1.090 427 F CA 0.731 58.701 58.000 -0.050 0.000 1.392 427 F CB -0.578 38.393 39.000 -0.048 0.000 1.053 427 F HN 0.175 nan 8.300 nan 0.000 0.521 428 L N -0.110 121.172 121.223 0.098 0.000 2.552 428 L HA -0.021 4.319 4.340 0.000 0.000 0.227 428 L C 1.848 178.750 176.870 0.053 0.000 1.146 428 L CA 0.689 55.585 54.840 0.093 0.000 0.858 428 L CB -0.186 41.896 42.059 0.038 0.000 0.969 428 L HN 0.114 nan 8.230 nan 0.000 0.451 429 V N -4.678 115.250 119.914 0.023 0.000 3.645 429 V HA 0.477 4.597 4.120 0.000 0.000 0.275 429 V C 1.162 177.273 176.094 0.028 0.000 1.356 429 V CA 0.163 62.468 62.300 0.008 0.000 1.051 429 V CB -0.749 31.056 31.823 -0.031 0.000 0.828 429 V HN 0.147 nan 8.190 nan 0.000 0.441 430 G N 0.825 109.663 108.800 0.063 0.000 2.398 430 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 430 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 430 G C 0.342 175.294 174.900 0.088 0.000 1.289 430 G CA -0.060 45.094 45.100 0.090 0.000 0.869 430 G HN 0.356 nan 8.290 nan 0.000 0.543 431 E N 1.818 122.057 120.200 0.065 0.000 2.538 431 E HA 0.118 4.468 4.350 0.000 0.000 0.207 431 E C 1.558 178.187 176.600 0.048 0.000 1.002 431 E CA -0.031 56.399 56.400 0.051 0.000 0.952 431 E CB 1.090 30.810 29.700 0.034 0.000 1.031 431 E HN 0.534 nan 8.360 nan 0.000 0.476 432 G N 0.757 109.592 108.800 0.058 0.000 2.546 432 G HA2 0.064 4.025 3.960 0.000 0.000 0.239 432 G HA3 0.064 4.025 3.960 0.000 0.000 0.239 432 G C 0.269 175.195 174.900 0.043 0.000 1.476 432 G CA -0.130 44.999 45.100 0.048 0.000 1.064 432 G HN -0.047 nan 8.290 nan 0.000 0.561 433 D N -0.382 120.038 120.400 0.034 0.000 2.673 433 D HA 0.150 4.790 4.640 0.000 0.000 0.278 433 D C 0.630 176.936 176.300 0.010 0.000 1.393 433 D CA -0.070 53.942 54.000 0.020 0.000 0.805 433 D CB 0.552 41.359 40.800 0.012 0.000 1.110 433 D HN 0.347 nan 8.370 nan 0.000 0.476 434 S N -0.238 115.473 115.700 0.018 0.000 2.576 434 S HA 0.143 4.613 4.470 0.000 0.000 0.276 434 S C 2.087 176.665 174.600 -0.036 0.000 1.339 434 S CA -0.682 57.516 58.200 -0.002 0.000 1.039 434 S CB 1.838 65.047 63.200 0.015 0.000 0.902 434 S HN -0.014 nan 8.310 nan 0.000 0.516 435 V N 1.743 121.622 119.914 -0.060 0.000 2.257 435 V HA -0.312 3.808 4.120 0.000 0.000 0.257 435 V C 2.160 178.163 176.094 -0.151 0.000 1.077 435 V CA 2.199 64.441 62.300 -0.096 0.000 1.063 435 V CB -1.777 29.986 31.823 -0.100 0.000 0.664 435 V HN 0.799 nan 8.190 nan 0.000 0.450 436 L N 0.278 121.384 121.223 -0.195 0.000 2.005 436 L HA -0.117 4.223 4.340 0.000 0.000 0.207 436 L C 2.665 179.466 176.870 -0.115 0.000 1.072 436 L CA 2.157 56.811 54.840 -0.311 0.000 0.744 436 L CB -1.064 40.590 42.059 -0.676 0.000 0.895 436 L HN 0.333 nan 8.230 nan 0.000 0.433 437 E N -0.482 119.711 120.200 -0.012 0.000 2.118 437 E HA -0.200 4.150 4.350 0.000 0.000 0.195 437 E C 2.277 178.924 176.600 0.078 0.000 0.992 437 E CA 1.388 57.870 56.400 0.138 0.000 0.804 437 E CB -0.205 29.576 29.700 0.135 0.000 0.741 437 E HN 0.266 nan 8.360 nan 0.000 0.458 438 V N 1.457 121.367 119.914 -0.005 0.000 2.407 438 V HA -0.229 3.891 4.120 0.000 0.000 0.248 438 V C 2.205 178.257 176.094 -0.070 0.000 1.055 438 V CA 1.712 63.994 62.300 -0.029 0.000 1.049 438 V CB -0.427 31.369 31.823 -0.046 0.000 0.662 438 V HN 0.318 nan 8.190 nan 0.000 0.455 439 L N -3.163 117.954 121.223 -0.176 0.000 2.509 439 L HA 0.365 4.705 4.340 0.000 0.000 0.222 439 L C 0.743 177.402 176.870 -0.351 0.000 1.123 439 L CA 0.806 55.465 54.840 -0.302 0.000 0.856 439 L CB -0.688 41.104 42.059 -0.445 0.000 0.985 439 L HN 0.051 nan 8.230 nan 0.000 0.456 440 F N 0.000 119.945 119.950 -0.008 0.000 2.286 440 F HA 0.000 4.527 4.527 0.000 0.000 0.279 440 F CA 0.000 58.016 58.000 0.027 0.000 1.383 440 F CB 0.000 39.042 39.000 0.070 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574