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_i 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 0.000 174.624 174.600 0.040 0.000 1.055 347 S CA 0.000 58.224 58.200 0.040 0.000 1.107 347 S CB 0.000 63.217 63.200 0.028 0.000 0.593 348 M N 2.391 122.021 119.600 0.049 0.000 2.287 348 M HA 0.307 4.787 4.480 -0.000 0.000 0.266 348 M C 1.020 177.360 176.300 0.067 0.000 1.079 348 M CA 2.158 57.485 55.300 0.044 0.000 1.146 348 M CB -0.488 32.141 32.600 0.049 0.000 1.374 348 M HN 0.187 nan 8.290 nan 0.000 0.435 349 D N -0.105 120.383 120.400 0.147 0.000 2.123 349 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 349 D C 2.123 178.550 176.300 0.211 0.000 0.992 349 D CA 1.982 56.155 54.000 0.288 0.000 0.833 349 D CB -0.237 40.687 40.800 0.206 0.000 0.954 349 D HN 0.598 nan 8.370 nan 0.000 0.455 350 S N -0.474 115.292 115.700 0.110 0.000 2.425 350 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 350 S C 1.947 176.575 174.600 0.046 0.000 1.024 350 S CA 0.137 58.384 58.200 0.079 0.000 0.951 350 S CB 0.036 63.269 63.200 0.055 0.000 0.796 350 S HN 0.016 nan 8.310 nan 0.000 0.498 351 R N 1.181 121.696 120.500 0.025 0.000 2.096 351 R HA 0.120 4.460 4.340 -0.000 0.000 0.235 351 R C 2.101 178.386 176.300 -0.026 0.000 1.127 351 R CA 1.145 57.246 56.100 0.002 0.000 0.968 351 R CB -0.743 29.556 30.300 -0.000 0.000 0.861 351 R HN 0.503 nan 8.270 nan 0.000 0.440 352 L N 0.050 121.221 121.223 -0.087 0.000 2.095 352 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 352 L C 2.549 179.377 176.870 -0.070 0.000 1.080 352 L CA 1.055 55.774 54.840 -0.201 0.000 0.759 352 L CB -0.394 41.255 42.059 -0.683 0.000 0.914 352 L HN 0.184 nan 8.230 nan 0.000 0.439 353 Q N -0.370 119.453 119.800 0.039 0.000 2.096 353 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 353 Q C 2.339 178.391 176.000 0.087 0.000 0.982 353 Q CA 1.478 57.359 55.803 0.130 0.000 0.850 353 Q CB -0.140 28.683 28.738 0.142 0.000 0.901 353 Q HN 0.316 nan 8.270 nan 0.000 0.422 354 R N 0.506 121.034 120.500 0.047 0.000 2.073 354 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 354 R C 2.152 178.467 176.300 0.025 0.000 1.134 354 R CA 1.284 57.401 56.100 0.028 0.000 0.952 354 R CB -0.211 30.099 30.300 0.018 0.000 0.850 354 R HN 0.303 nan 8.270 nan 0.000 0.433 355 I N -0.852 119.734 120.570 0.028 0.000 2.202 355 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 355 I C 2.577 178.734 176.117 0.066 0.000 1.091 355 I CA 1.361 62.680 61.300 0.031 0.000 1.368 355 I CB -0.670 37.342 38.000 0.019 0.000 1.058 355 I HN 0.391 nan 8.210 nan 0.000 0.410 356 H N 1.194 120.244 119.070 -0.033 0.000 2.319 356 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 356 H C 2.303 177.615 175.328 -0.026 0.000 1.092 356 H CA 1.571 57.601 56.048 -0.030 0.000 1.302 356 H CB 0.262 30.015 29.762 -0.015 0.000 1.373 356 H HN 0.352 nan 8.280 nan 0.000 0.497 357 A N 1.239 124.014 122.820 -0.075 0.000 1.908 357 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 357 A C 2.304 179.829 177.584 -0.099 0.000 1.181 357 A CA 1.666 53.625 52.037 -0.129 0.000 0.627 357 A CB -0.445 18.522 19.000 -0.055 0.000 0.818 357 A HN 0.475 nan 8.150 nan 0.000 0.445 358 E N -0.017 120.154 120.200 -0.049 0.000 2.070 358 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 358 E C 1.989 178.556 176.600 -0.055 0.000 1.004 358 E CA 1.454 57.831 56.400 -0.038 0.000 0.805 358 E CB -0.410 29.282 29.700 -0.014 0.000 0.744 358 E HN 0.731 nan 8.360 nan 0.000 0.451 359 I N 0.586 121.123 120.570 -0.055 0.000 2.142 359 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 359 I C 2.448 178.493 176.117 -0.121 0.000 1.078 359 I CA 1.287 62.546 61.300 -0.068 0.000 1.343 359 I CB -0.232 37.756 38.000 -0.021 0.000 1.046 359 I HN 0.009 nan 8.210 nan 0.000 0.405 360 K N 0.880 121.178 120.400 -0.171 0.000 2.044 360 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 360 K C 1.848 178.368 176.600 -0.133 0.000 1.049 360 K CA 1.694 57.870 56.287 -0.184 0.000 0.927 360 K CB -0.240 32.109 32.500 -0.253 0.000 0.713 360 K HN 0.231 nan 8.250 nan 0.000 0.443 361 N N -0.058 118.577 118.700 -0.108 0.000 2.289 361 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 361 N C 1.324 176.796 175.510 -0.063 0.000 1.016 361 N CA 1.484 54.489 53.050 -0.075 0.000 0.872 361 N CB -0.146 38.306 38.487 -0.058 0.000 0.973 361 N HN 0.248 nan 8.380 nan 0.000 0.433 362 S N -0.672 114.985 115.700 -0.071 0.000 2.593 362 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 362 S C 1.351 175.903 174.600 -0.081 0.000 0.966 362 S CA 0.006 58.172 58.200 -0.057 0.000 0.914 362 S CB 0.022 63.194 63.200 -0.047 0.000 0.776 362 S HN 0.188 nan 8.310 nan 0.000 0.523 363 L N 0.374 121.523 121.223 -0.122 0.000 2.906 363 L HA 0.307 4.647 4.340 -0.000 0.000 0.255 363 L C -0.033 176.776 176.870 -0.103 0.000 1.166 363 L CA -0.344 54.390 54.840 -0.176 0.000 0.977 363 L CB 0.202 42.062 42.059 -0.332 0.000 1.313 363 L HN 0.050 nan 8.230 nan 0.000 0.549 364 K N 1.070 121.431 120.400 -0.066 0.000 2.489 364 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 364 K C 1.218 177.814 176.600 -0.007 0.000 1.000 364 K CA 0.100 56.365 56.287 -0.037 0.000 1.012 364 K CB 1.610 34.091 32.500 -0.032 0.000 0.903 364 K HN 0.128 nan 8.250 nan 0.000 0.485 365 I N 1.484 122.058 120.570 0.006 0.000 2.335 365 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 365 I C 1.171 177.304 176.117 0.026 0.000 1.129 365 I CA 1.409 62.726 61.300 0.029 0.000 1.402 365 I CB -0.256 37.760 38.000 0.027 0.000 1.069 365 I HN 0.598 nan 8.210 nan 0.000 0.424 366 D N -0.492 119.915 120.400 0.013 0.000 2.525 366 D HA 0.019 4.659 4.640 -0.000 0.000 0.229 366 D C 0.215 176.521 176.300 0.009 0.000 1.202 366 D CA -0.036 53.971 54.000 0.011 0.000 0.828 366 D CB -0.427 40.377 40.800 0.006 0.000 1.008 366 D HN 0.223 nan 8.370 nan 0.000 0.493 367 N N 0.729 119.436 118.700 0.011 0.000 2.968 367 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 367 N C -1.511 174.006 175.510 0.011 0.000 1.357 367 N CA -0.390 52.665 53.050 0.008 0.000 1.069 367 N CB 0.269 38.754 38.487 -0.003 0.000 1.596 367 N HN 0.049 nan 8.380 nan 0.000 0.588 368 L N 2.031 123.272 121.223 0.031 0.000 2.315 368 L HA 0.419 4.759 4.340 -0.000 0.000 0.283 368 L C -0.316 176.578 176.870 0.040 0.000 1.089 368 L CA 0.526 55.396 54.840 0.050 0.000 0.833 368 L CB 0.630 42.750 42.059 0.102 0.000 1.170 368 L HN 0.183 nan 8.230 nan 0.000 0.442 369 D N 4.009 124.425 120.400 0.026 0.000 2.412 369 D HA 0.146 4.786 4.640 -0.000 0.000 0.276 369 D C 1.016 177.334 176.300 0.029 0.000 1.196 369 D CA -0.233 53.781 54.000 0.023 0.000 0.905 369 D CB 0.962 41.767 40.800 0.007 0.000 1.081 369 D HN 0.366 nan 8.370 nan 0.000 0.502 370 V N 3.284 123.232 119.914 0.057 0.000 2.282 370 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 370 V C 2.024 178.147 176.094 0.047 0.000 1.057 370 V CA 1.981 64.326 62.300 0.075 0.000 1.032 370 V CB -0.613 31.269 31.823 0.098 0.000 0.645 370 V HN 0.518 nan 8.190 nan 0.000 0.447 371 N N -0.372 118.349 118.700 0.035 0.000 2.120 371 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 371 N C 2.059 177.579 175.510 0.018 0.000 1.024 371 N CA 1.294 54.360 53.050 0.026 0.000 0.852 371 N CB -0.276 38.224 38.487 0.021 0.000 1.003 371 N HN 0.381 nan 8.380 nan 0.000 0.424 372 R N 0.655 121.163 120.500 0.012 0.000 2.103 372 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 372 R C 2.296 178.596 176.300 -0.000 0.000 1.142 372 R CA 1.446 57.548 56.100 0.004 0.000 0.960 372 R CB -0.677 29.622 30.300 -0.002 0.000 0.858 372 R HN 0.365 nan 8.270 nan 0.000 0.439 373 C N 0.210 119.509 119.300 -0.002 0.000 2.453 373 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 373 C C 2.569 177.563 174.990 0.007 0.000 1.262 373 C CA 0.600 59.611 59.018 -0.011 0.000 1.718 373 C CB -0.882 26.841 27.740 -0.029 0.000 2.031 373 C HN 0.584 nan 8.230 nan 0.000 0.480 374 I N 0.641 121.224 120.570 0.021 0.000 2.179 374 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 374 I C 2.566 178.697 176.117 0.023 0.000 1.088 374 I CA 1.891 63.208 61.300 0.029 0.000 1.357 374 I CB -0.801 37.220 38.000 0.035 0.000 1.051 374 I HN 0.473 nan 8.210 nan 0.000 0.409 375 E N 1.099 121.309 120.200 0.018 0.000 2.070 375 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 375 E C 2.347 178.956 176.600 0.015 0.000 1.004 375 E CA 1.518 57.927 56.400 0.015 0.000 0.805 375 E CB -0.241 29.466 29.700 0.011 0.000 0.744 375 E HN 0.535 nan 8.360 nan 0.000 0.451 376 A N 1.038 123.866 122.820 0.013 0.000 1.902 376 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 376 A C 2.188 179.787 177.584 0.025 0.000 1.181 376 A CA 1.100 53.146 52.037 0.015 0.000 0.623 376 A CB -0.601 18.403 19.000 0.007 0.000 0.818 376 A HN 0.145 nan 8.150 nan 0.000 0.443 377 L N -0.670 120.570 121.223 0.029 0.000 2.056 377 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 377 L C 2.108 179.004 176.870 0.044 0.000 1.078 377 L CA 1.445 56.310 54.840 0.043 0.000 0.749 377 L CB -0.656 41.429 42.059 0.044 0.000 0.901 377 L HN 0.321 nan 8.230 nan 0.000 0.433 378 D N -0.203 120.217 120.400 0.033 0.000 2.117 378 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 378 D C 1.989 178.304 176.300 0.023 0.000 0.987 378 D CA 1.141 55.157 54.000 0.027 0.000 0.829 378 D CB 0.025 40.838 40.800 0.021 0.000 0.961 378 D HN 0.357 nan 8.370 nan 0.000 0.460 379 E N 0.078 120.292 120.200 0.022 0.000 2.038 379 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 379 E C 2.119 178.734 176.600 0.024 0.000 1.000 379 E CA 0.672 57.083 56.400 0.018 0.000 0.803 379 E CB -0.110 29.599 29.700 0.015 0.000 0.750 379 E HN 0.067 nan 8.360 nan 0.000 0.448 380 L N 0.885 122.132 121.223 0.039 0.000 2.046 380 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 380 L C 2.249 179.160 176.870 0.070 0.000 1.077 380 L CA 2.205 57.083 54.840 0.064 0.000 0.747 380 L CB -0.846 41.267 42.059 0.089 0.000 0.896 380 L HN 0.207 nan 8.230 nan 0.000 0.432 381 A N -0.911 121.943 122.820 0.057 0.000 1.940 381 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 381 A C 2.187 179.771 177.584 -0.001 0.000 1.176 381 A CA 1.853 53.910 52.037 0.033 0.000 0.631 381 A CB -1.049 17.969 19.000 0.031 0.000 0.814 381 A HN 0.658 nan 8.150 nan 0.000 0.446 382 S N -0.951 114.750 115.700 0.003 0.000 2.679 382 S HA 0.519 4.989 4.470 -0.000 0.000 0.233 382 S C 0.106 174.698 174.600 -0.014 0.000 0.951 382 S CA -0.506 57.688 58.200 -0.010 0.000 0.973 382 S CB -0.608 62.590 63.200 -0.004 0.000 0.778 382 S HN 0.314 nan 8.310 nan 0.000 0.477 383 L N 0.892 122.105 121.223 -0.016 0.000 2.334 383 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 383 L C -0.120 176.720 176.870 -0.049 0.000 1.013 383 L CA -0.876 53.952 54.840 -0.020 0.000 0.816 383 L CB 1.709 43.768 42.059 -0.000 0.000 1.278 383 L HN 0.105 nan 8.230 nan 0.000 0.431 384 Q N 1.744 121.516 119.800 -0.047 0.000 2.490 384 Q HA 0.311 4.651 4.340 -0.000 0.000 0.226 384 Q C -1.166 174.798 176.000 -0.060 0.000 1.132 384 Q CA -0.184 55.578 55.803 -0.067 0.000 0.928 384 Q CB 0.796 29.503 28.738 -0.052 0.000 1.299 384 Q HN 0.375 nan 8.270 nan 0.000 0.528 385 V N 3.541 123.399 119.914 -0.093 0.000 2.383 385 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 385 V C 0.545 176.592 176.094 -0.079 0.000 1.036 385 V CA -0.757 61.515 62.300 -0.048 0.000 0.889 385 V CB 0.975 32.807 31.823 0.016 0.000 0.985 385 V HN 0.836 nan 8.190 nan 0.000 0.459 386 T N 1.976 116.515 114.554 -0.026 0.000 2.868 386 T HA 0.267 4.617 4.350 -0.000 0.000 0.292 386 T C 1.166 175.852 174.700 -0.023 0.000 1.028 386 T CA -0.134 61.943 62.100 -0.038 0.000 1.059 386 T CB 0.932 69.796 68.868 -0.007 0.000 0.991 386 T HN 0.624 nan 8.240 nan 0.000 0.531 387 M N 1.529 121.087 119.600 -0.070 0.000 2.149 387 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 387 M C 2.391 178.753 176.300 0.104 0.000 1.064 387 M CA 1.630 56.888 55.300 -0.069 0.000 1.102 387 M CB -0.369 32.160 32.600 -0.118 0.000 1.369 387 M HN 0.803 nan 8.290 nan 0.000 0.408 388 Q N -0.313 119.536 119.800 0.083 0.000 2.224 388 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 388 Q C 1.688 177.760 176.000 0.121 0.000 0.970 388 Q CA 1.514 57.378 55.803 0.102 0.000 0.865 388 Q CB -0.687 28.090 28.738 0.065 0.000 0.922 388 Q HN 0.690 nan 8.270 nan 0.000 0.445 389 Q N 0.798 120.676 119.800 0.131 0.000 2.049 389 Q HA 0.040 4.380 4.340 -0.000 0.000 0.198 389 Q C 2.219 178.403 176.000 0.308 0.000 0.971 389 Q CA 1.377 57.294 55.803 0.190 0.000 0.833 389 Q CB -0.154 28.681 28.738 0.161 0.000 0.896 389 Q HN 0.538 nan 8.270 nan 0.000 0.434 390 A N 0.766 123.776 122.820 0.315 0.000 2.019 390 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 390 A C 1.873 179.688 177.584 0.386 0.000 1.164 390 A CA 1.310 53.613 52.037 0.442 0.000 0.644 390 A CB -0.383 18.946 19.000 0.548 0.000 0.805 390 A HN 0.355 nan 8.150 nan 0.000 0.449 391 Q N -0.756 119.229 119.800 0.310 0.000 2.167 391 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 391 Q C 0.925 176.943 176.000 0.030 0.000 0.970 391 Q CA 0.883 56.789 55.803 0.173 0.000 0.855 391 Q CB -0.009 28.823 28.738 0.156 0.000 0.911 391 Q HN 0.315 nan 8.270 nan 0.000 0.438 392 K N 0.290 120.663 120.400 -0.045 0.000 2.708 392 K HA 0.043 4.363 4.320 -0.000 0.000 0.219 392 K C -0.415 175.787 176.600 -0.662 0.000 1.068 392 K CA 0.262 56.382 56.287 -0.278 0.000 1.212 392 K CB 0.344 32.674 32.500 -0.284 0.000 0.978 392 K HN 0.284 nan 8.250 nan 0.000 0.475 393 H N -0.643 118.425 119.070 -0.003 0.000 3.233 393 H HA 0.019 4.575 4.556 -0.000 0.000 0.232 393 H C 1.242 176.489 175.328 -0.134 0.000 1.322 393 H CA 0.063 56.065 56.048 -0.076 0.000 1.043 393 H CB 0.326 30.042 29.762 -0.077 0.000 2.572 393 H HN 0.144 nan 8.280 nan 0.000 0.597 394 T N -2.176 112.357 114.554 -0.036 0.000 2.915 394 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 394 T C 1.537 176.187 174.700 -0.083 0.000 1.071 394 T CA 1.104 63.172 62.100 -0.054 0.000 1.132 394 T CB 0.331 69.169 68.868 -0.050 0.000 0.878 394 T HN 0.323 nan 8.240 nan 0.000 0.479 395 E N 0.531 120.670 120.200 -0.101 0.000 2.072 395 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 395 E C 2.152 178.589 176.600 -0.271 0.000 0.985 395 E CA 1.173 57.513 56.400 -0.100 0.000 0.801 395 E CB -0.269 29.425 29.700 -0.010 0.000 0.750 395 E HN 0.537 nan 8.360 nan 0.000 0.452 396 M N 0.829 120.074 119.600 -0.591 0.000 2.132 396 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 396 M C 2.145 178.234 176.300 -0.350 0.000 1.065 396 M CA 1.402 56.192 55.300 -0.850 0.000 1.122 396 M CB -0.033 32.109 32.600 -0.763 0.000 1.365 396 M HN 0.068 nan 8.290 nan 0.000 0.411 397 I N -0.185 120.215 120.570 -0.283 0.000 2.163 397 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 397 I C 2.201 178.305 176.117 -0.021 0.000 1.085 397 I CA 1.728 62.928 61.300 -0.166 0.000 1.347 397 I CB -0.903 37.042 38.000 -0.093 0.000 1.044 397 I HN 0.348 nan 8.210 nan 0.000 0.408 398 T N 0.142 114.675 114.554 -0.035 0.000 2.635 398 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 398 T C 1.912 176.592 174.700 -0.033 0.000 1.040 398 T CA 2.253 64.341 62.100 -0.021 0.000 1.156 398 T CB -0.453 68.409 68.868 -0.010 0.000 0.863 398 T HN 0.383 nan 8.240 nan 0.000 0.430 399 T N 2.457 117.012 114.554 0.001 0.000 2.699 399 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 399 T C 1.962 176.656 174.700 -0.010 0.000 1.036 399 T CA 0.992 63.117 62.100 0.042 0.000 1.147 399 T CB -0.526 68.470 68.868 0.214 0.000 0.862 399 T HN 0.249 nan 8.240 nan 0.000 0.446 400 L N 0.577 121.789 121.223 -0.020 0.000 1.989 400 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 400 L C 2.747 179.570 176.870 -0.078 0.000 1.071 400 L CA 1.608 56.446 54.840 -0.004 0.000 0.749 400 L CB -0.535 41.556 42.059 0.053 0.000 0.890 400 L HN 0.236 nan 8.230 nan 0.000 0.431 401 K N 0.636 120.908 120.400 -0.214 0.000 2.074 401 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 401 K C 2.247 178.700 176.600 -0.244 0.000 1.048 401 K CA 1.763 57.749 56.287 -0.502 0.000 0.926 401 K CB -0.036 32.100 32.500 -0.607 0.000 0.713 401 K HN 0.129 nan 8.250 nan 0.000 0.444 402 K N 1.200 121.522 120.400 -0.129 0.000 2.002 402 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 402 K C 2.042 178.626 176.600 -0.028 0.000 1.048 402 K CA 1.868 58.116 56.287 -0.064 0.000 0.930 402 K CB -0.279 32.198 32.500 -0.038 0.000 0.714 402 K HN 0.424 nan 8.250 nan 0.000 0.438 403 I N -2.004 118.550 120.570 -0.025 0.000 3.444 403 I HA -0.029 4.141 4.170 -0.000 0.000 0.287 403 I C 1.376 177.538 176.117 0.075 0.000 1.302 403 I CA 0.407 61.721 61.300 0.022 0.000 1.368 403 I CB -0.182 37.788 38.000 -0.051 0.000 1.048 403 I HN 0.015 nan 8.210 nan 0.000 0.487 404 R N 1.568 122.080 120.500 0.021 0.000 2.200 404 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 404 R C 1.542 177.875 176.300 0.056 0.000 1.127 404 R CA 1.278 57.396 56.100 0.031 0.000 0.989 404 R CB -0.199 30.085 30.300 -0.026 0.000 0.869 404 R HN 0.469 nan 8.270 nan 0.000 0.459 405 R N -0.986 119.557 120.500 0.071 0.000 2.509 405 R HA 0.090 4.430 4.340 -0.000 0.000 0.300 405 R C -0.518 175.856 176.300 0.124 0.000 0.985 405 R CA -0.362 55.780 56.100 0.070 0.000 1.092 405 R CB 0.398 30.723 30.300 0.042 0.000 1.237 405 R HN -0.007 nan 8.270 nan 0.000 0.546 406 F N 2.326 122.271 119.950 -0.008 0.000 2.685 406 F HA 0.082 4.609 4.527 -0.000 0.000 0.349 406 F C 1.298 177.097 175.800 -0.001 0.000 1.294 406 F CA -0.465 57.533 58.000 -0.004 0.000 1.201 406 F CB 0.259 39.258 39.000 -0.002 0.000 1.615 406 F HN -0.263 nan 8.300 nan 0.000 0.674 407 K N 2.362 122.625 120.400 -0.229 0.000 2.360 407 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 407 K C 1.819 178.210 176.600 -0.348 0.000 1.046 407 K CA 0.906 57.063 56.287 -0.216 0.000 0.940 407 K CB -0.466 31.950 32.500 -0.141 0.000 0.748 407 K HN 0.474 nan 8.250 nan 0.000 0.465 408 V N -0.533 118.940 119.914 -0.735 0.000 2.407 408 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 408 V C 1.014 176.886 176.094 -0.370 0.000 1.055 408 V CA 1.577 63.471 62.300 -0.676 0.000 1.049 408 V CB -0.237 30.925 31.823 -1.102 0.000 0.662 408 V HN 0.315 nan 8.190 nan 0.000 0.455 409 S N -1.060 114.466 115.700 -0.290 0.000 2.707 409 S HA 0.267 4.737 4.470 -0.000 0.000 0.312 409 S C 0.668 175.284 174.600 0.027 0.000 1.116 409 S CA -0.663 57.530 58.200 -0.011 0.000 1.078 409 S CB 1.429 64.730 63.200 0.167 0.000 0.997 409 S HN 0.260 nan 8.310 nan 0.000 0.477 410 Q N 3.033 122.835 119.800 0.003 0.000 2.112 410 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 410 Q C 2.037 178.064 176.000 0.044 0.000 0.987 410 Q CA 1.739 57.552 55.803 0.017 0.000 0.858 410 Q CB -0.414 28.328 28.738 0.005 0.000 0.905 410 Q HN 0.735 nan 8.270 nan 0.000 0.420 411 V N 1.069 121.013 119.914 0.049 0.000 2.295 411 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 411 V C 2.383 178.523 176.094 0.076 0.000 1.049 411 V CA 1.497 63.831 62.300 0.055 0.000 1.024 411 V CB -0.561 31.291 31.823 0.049 0.000 0.648 411 V HN 0.298 nan 8.190 nan 0.000 0.447 412 I N -0.765 119.871 120.570 0.110 0.000 2.208 412 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 412 I C 2.540 178.731 176.117 0.123 0.000 1.097 412 I CA 1.884 63.263 61.300 0.132 0.000 1.363 412 I CB -0.326 37.806 38.000 0.220 0.000 1.051 412 I HN 0.308 nan 8.210 nan 0.000 0.413 413 M N 0.024 119.701 119.600 0.128 0.000 2.067 413 M HA -0.262 4.218 4.480 -0.000 0.000 0.260 413 M C 2.334 178.681 176.300 0.079 0.000 1.069 413 M CA 1.899 57.260 55.300 0.101 0.000 1.117 413 M CB -0.519 32.127 32.600 0.077 0.000 1.334 413 M HN 0.184 nan 8.290 nan 0.000 0.407 414 E N 0.614 120.854 120.200 0.067 0.000 2.038 414 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 414 E C 1.925 178.564 176.600 0.065 0.000 1.000 414 E CA 1.586 58.021 56.400 0.058 0.000 0.803 414 E CB 0.114 29.842 29.700 0.046 0.000 0.750 414 E HN 0.393 nan 8.360 nan 0.000 0.448 415 K N 0.031 120.471 120.400 0.066 0.000 2.025 415 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 415 K C 2.495 179.147 176.600 0.087 0.000 1.049 415 K CA 1.497 57.825 56.287 0.068 0.000 0.933 415 K CB -0.201 32.335 32.500 0.061 0.000 0.714 415 K HN 0.159 nan 8.250 nan 0.000 0.438 416 S N 0.452 116.206 115.700 0.089 0.000 2.382 416 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 416 S C 2.069 176.753 174.600 0.140 0.000 1.027 416 S CA 1.684 59.945 58.200 0.102 0.000 0.991 416 S CB -0.633 62.610 63.200 0.073 0.000 0.823 416 S HN 0.146 nan 8.310 nan 0.000 0.469 417 T N 3.013 117.641 114.554 0.123 0.000 2.643 417 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 417 T C 1.849 176.655 174.700 0.177 0.000 1.045 417 T CA 1.649 63.841 62.100 0.153 0.000 1.155 417 T CB -0.493 68.440 68.868 0.108 0.000 0.863 417 T HN 0.312 nan 8.240 nan 0.000 0.420 418 M N 0.851 120.523 119.600 0.119 0.000 2.073 418 M HA -0.108 4.372 4.480 -0.000 0.000 0.258 418 M C 2.173 178.537 176.300 0.107 0.000 1.070 418 M CA 1.701 57.054 55.300 0.089 0.000 1.103 418 M CB -1.001 31.635 32.600 0.061 0.000 1.321 418 M HN 0.210 nan 8.290 nan 0.000 0.405 419 L N -0.148 121.163 121.223 0.147 0.000 2.046 419 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 419 L C 2.441 179.506 176.870 0.324 0.000 1.077 419 L CA 1.893 56.857 54.840 0.207 0.000 0.747 419 L CB -1.583 40.604 42.059 0.213 0.000 0.896 419 L HN 0.485 nan 8.230 nan 0.000 0.432 420 Y N 0.140 120.538 120.300 0.163 0.000 2.181 420 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 420 Y C 2.373 178.357 175.900 0.140 0.000 1.146 420 Y CA 1.912 60.104 58.100 0.153 0.000 1.164 420 Y CB -0.094 38.414 38.460 0.081 0.000 0.982 420 Y HN 0.309 nan 8.280 nan 0.000 0.515 421 N N 0.915 119.597 118.700 -0.029 0.000 2.166 421 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 421 N C 1.821 177.234 175.510 -0.161 0.000 1.019 421 N CA 1.540 54.501 53.050 -0.149 0.000 0.856 421 N CB -0.476 38.002 38.487 -0.016 0.000 0.993 421 N HN 0.455 nan 8.380 nan 0.000 0.426 422 K N 0.179 120.523 120.400 -0.093 0.000 2.032 422 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 422 K C 1.769 178.193 176.600 -0.294 0.000 1.048 422 K CA 1.191 57.367 56.287 -0.186 0.000 0.927 422 K CB -0.180 32.206 32.500 -0.191 0.000 0.712 422 K HN 0.024 nan 8.250 nan 0.000 0.441 423 F N 1.276 121.104 119.950 -0.202 0.000 2.128 423 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 423 F C 2.554 178.190 175.800 -0.274 0.000 1.100 423 F CA 1.348 59.227 58.000 -0.201 0.000 1.260 423 F CB -0.232 38.740 39.000 -0.046 0.000 1.009 423 F HN 0.019 nan 8.300 nan 0.000 0.476 424 K N 0.451 120.684 120.400 -0.278 0.000 2.103 424 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 424 K C 1.875 178.220 176.600 -0.426 0.000 1.048 424 K CA 1.855 57.800 56.287 -0.570 0.000 0.930 424 K CB -0.308 31.703 32.500 -0.815 0.000 0.716 424 K HN 0.175 nan 8.250 nan 0.000 0.444 425 N N 0.635 119.155 118.700 -0.299 0.000 2.188 425 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 425 N C 1.829 177.206 175.510 -0.222 0.000 1.018 425 N CA 1.492 54.412 53.050 -0.217 0.000 0.858 425 N CB -0.077 38.304 38.487 -0.177 0.000 0.989 425 N HN 0.334 nan 8.380 nan 0.000 0.426 426 M N -1.819 117.579 119.600 -0.336 0.000 2.562 426 M HA 0.062 4.542 4.480 -0.000 0.000 0.257 426 M C 0.408 176.441 176.300 -0.446 0.000 1.099 426 M CA 1.141 56.198 55.300 -0.405 0.000 1.099 426 M CB -0.216 32.077 32.600 -0.511 0.000 1.427 426 M HN -0.026 nan 8.290 nan 0.000 0.489 427 F N 0.196 120.069 119.950 -0.128 0.000 2.530 427 F HA 0.143 4.670 4.527 -0.000 0.000 0.292 427 F C 1.850 177.667 175.800 0.029 0.000 1.109 427 F CA 0.219 58.204 58.000 -0.026 0.000 1.450 427 F CB -0.453 38.555 39.000 0.013 0.000 1.114 427 F HN 0.130 nan 8.300 nan 0.000 0.560 428 L N 0.372 121.651 121.223 0.093 0.000 2.217 428 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 428 L C 2.252 179.157 176.870 0.059 0.000 1.107 428 L CA 1.293 56.195 54.840 0.104 0.000 0.783 428 L CB -0.523 41.550 42.059 0.023 0.000 0.919 428 L HN 0.130 nan 8.230 nan 0.000 0.442 429 V N -3.425 116.490 119.914 0.001 0.000 3.354 429 V HA 0.355 4.475 4.120 -0.000 0.000 0.258 429 V C 1.311 177.408 176.094 0.005 0.000 1.159 429 V CA 0.234 62.528 62.300 -0.012 0.000 1.125 429 V CB -1.481 30.310 31.823 -0.053 0.000 0.774 429 V HN 0.260 nan 8.190 nan 0.000 0.464 430 G N 0.732 109.549 108.800 0.030 0.000 2.305 430 G HA2 0.235 4.195 3.960 -0.000 0.000 0.243 430 G HA3 0.235 4.195 3.960 -0.000 0.000 0.243 430 G C 0.385 175.325 174.900 0.066 0.000 1.288 430 G CA 0.148 45.281 45.100 0.055 0.000 0.901 430 G HN 0.610 nan 8.290 nan 0.000 0.516 431 E N 1.690 121.917 120.200 0.045 0.000 2.473 431 E HA 0.123 4.473 4.350 -0.000 0.000 0.204 431 E C 1.817 178.442 176.600 0.042 0.000 0.994 431 E CA 0.111 56.534 56.400 0.039 0.000 0.945 431 E CB 0.658 30.372 29.700 0.023 0.000 0.990 431 E HN 0.570 nan 8.360 nan 0.000 0.493 432 G N 1.064 109.893 108.800 0.048 0.000 2.504 432 G HA2 0.059 4.019 3.960 -0.000 0.000 0.257 432 G HA3 0.059 4.019 3.960 -0.000 0.000 0.257 432 G C -0.287 174.643 174.900 0.050 0.000 1.451 432 G CA -0.325 44.802 45.100 0.044 0.000 1.059 432 G HN -0.043 nan 8.290 nan 0.000 0.550 433 D N 0.560 120.987 120.400 0.044 0.000 2.434 433 D HA 0.387 5.027 4.640 -0.000 0.000 0.275 433 D C -0.251 176.074 176.300 0.042 0.000 1.172 433 D CA -0.089 53.934 54.000 0.038 0.000 0.916 433 D CB 0.923 41.738 40.800 0.025 0.000 1.041 433 D HN 0.370 nan 8.370 nan 0.000 0.501 434 S N -1.431 114.303 115.700 0.057 0.000 2.548 434 S HA 0.373 4.843 4.470 -0.000 0.000 0.286 434 S C 1.467 176.089 174.600 0.038 0.000 1.098 434 S CA -0.782 57.451 58.200 0.055 0.000 0.930 434 S CB 2.009 65.262 63.200 0.089 0.000 1.070 434 S HN -0.019 nan 8.310 nan 0.000 0.480 435 V N 1.618 121.535 119.914 0.006 0.000 2.242 435 V HA -0.308 3.812 4.120 -0.000 0.000 0.257 435 V C 2.119 178.180 176.094 -0.055 0.000 1.073 435 V CA 2.235 64.516 62.300 -0.032 0.000 1.058 435 V CB -1.793 30.001 31.823 -0.048 0.000 0.664 435 V HN 0.789 nan 8.190 nan 0.000 0.451 436 L N 0.143 121.327 121.223 -0.065 0.000 2.027 436 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 436 L C 2.654 179.596 176.870 0.121 0.000 1.074 436 L CA 2.046 56.810 54.840 -0.125 0.000 0.745 436 L CB -1.006 40.727 42.059 -0.544 0.000 0.898 436 L HN 0.332 nan 8.230 nan 0.000 0.433 437 E N -0.441 119.896 120.200 0.227 0.000 2.097 437 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 437 E C 2.261 178.958 176.600 0.161 0.000 1.000 437 E CA 1.570 58.138 56.400 0.279 0.000 0.804 437 E CB -0.243 29.586 29.700 0.216 0.000 0.740 437 E HN 0.251 nan 8.360 nan 0.000 0.454 438 V N 1.433 121.390 119.914 0.072 0.000 2.515 438 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 438 V C 2.253 178.326 176.094 -0.035 0.000 1.058 438 V CA 1.573 63.885 62.300 0.019 0.000 1.064 438 V CB -0.398 31.424 31.823 -0.001 0.000 0.675 438 V HN 0.297 nan 8.190 nan 0.000 0.461 439 L N -2.129 119.026 121.223 -0.115 0.000 2.179 439 L HA 0.249 4.589 4.340 -0.000 0.000 0.208 439 L C 0.939 177.599 176.870 -0.350 0.000 1.096 439 L CA 1.304 55.968 54.840 -0.292 0.000 0.779 439 L CB -0.512 41.263 42.059 -0.474 0.000 0.922 439 L HN 0.087 nan 8.230 nan 0.000 0.443 440 F N 0.000 119.964 119.950 0.023 0.000 2.286 440 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 440 F CA 0.000 58.032 58.000 0.053 0.000 1.383 440 F CB 0.000 39.061 39.000 0.102 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574