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_e 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 0.000 174.613 174.600 0.022 0.000 1.055 347 S CA 0.000 58.217 58.200 0.028 0.000 1.107 347 S CB 0.000 63.212 63.200 0.021 0.000 0.593 348 M N 2.366 121.982 119.600 0.027 0.000 2.287 348 M HA 0.313 4.793 4.480 -0.000 0.000 0.266 348 M C 1.010 177.312 176.300 0.003 0.000 1.079 348 M CA 2.132 57.439 55.300 0.012 0.000 1.146 348 M CB -0.469 32.144 32.600 0.022 0.000 1.374 348 M HN 0.184 nan 8.290 nan 0.000 0.435 349 D N -0.110 120.338 120.400 0.081 0.000 2.123 349 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 349 D C 2.116 178.488 176.300 0.119 0.000 0.992 349 D CA 1.974 56.104 54.000 0.216 0.000 0.833 349 D CB -0.221 40.730 40.800 0.251 0.000 0.954 349 D HN 0.597 nan 8.370 nan 0.000 0.455 350 S N -0.487 115.254 115.700 0.069 0.000 2.425 350 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 350 S C 1.944 176.548 174.600 0.007 0.000 1.024 350 S CA 0.119 58.349 58.200 0.050 0.000 0.951 350 S CB 0.045 63.270 63.200 0.042 0.000 0.796 350 S HN 0.016 nan 8.310 nan 0.000 0.498 351 R N 1.203 121.694 120.500 -0.015 0.000 2.096 351 R HA 0.119 4.459 4.340 -0.000 0.000 0.235 351 R C 2.098 178.361 176.300 -0.062 0.000 1.127 351 R CA 1.162 57.245 56.100 -0.028 0.000 0.968 351 R CB -0.745 29.541 30.300 -0.023 0.000 0.861 351 R HN 0.502 nan 8.270 nan 0.000 0.440 352 L N 0.051 121.182 121.223 -0.153 0.000 2.095 352 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 352 L C 2.549 179.324 176.870 -0.158 0.000 1.080 352 L CA 1.038 55.721 54.840 -0.262 0.000 0.759 352 L CB -0.377 41.286 42.059 -0.660 0.000 0.914 352 L HN 0.184 nan 8.230 nan 0.000 0.439 353 Q N -0.380 119.372 119.800 -0.079 0.000 2.135 353 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 353 Q C 2.340 178.382 176.000 0.070 0.000 0.981 353 Q CA 1.440 57.299 55.803 0.093 0.000 0.856 353 Q CB -0.129 28.693 28.738 0.140 0.000 0.902 353 Q HN 0.314 nan 8.270 nan 0.000 0.425 354 R N 0.528 121.045 120.500 0.028 0.000 2.073 354 R HA -0.137 4.202 4.340 -0.000 0.000 0.234 354 R C 2.149 178.461 176.300 0.019 0.000 1.134 354 R CA 1.275 57.386 56.100 0.018 0.000 0.952 354 R CB -0.219 30.086 30.300 0.007 0.000 0.850 354 R HN 0.303 nan 8.270 nan 0.000 0.433 355 I N -0.822 119.761 120.570 0.021 0.000 2.179 355 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 355 I C 2.581 178.742 176.117 0.073 0.000 1.088 355 I CA 1.386 62.706 61.300 0.032 0.000 1.357 355 I CB -0.666 37.348 38.000 0.023 0.000 1.051 355 I HN 0.393 nan 8.210 nan 0.000 0.409 356 H N 1.162 120.217 119.070 -0.026 0.000 2.319 356 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 356 H C 2.302 177.621 175.328 -0.014 0.000 1.092 356 H CA 1.560 57.599 56.048 -0.016 0.000 1.302 356 H CB 0.262 30.024 29.762 -0.000 0.000 1.373 356 H HN 0.353 nan 8.280 nan 0.000 0.497 357 A N 1.231 124.012 122.820 -0.066 0.000 1.908 357 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 357 A C 2.304 179.833 177.584 -0.092 0.000 1.181 357 A CA 1.644 53.608 52.037 -0.122 0.000 0.627 357 A CB -0.431 18.538 19.000 -0.051 0.000 0.818 357 A HN 0.475 nan 8.150 nan 0.000 0.445 358 E N -0.007 120.168 120.200 -0.043 0.000 2.070 358 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 358 E C 1.994 178.566 176.600 -0.047 0.000 1.004 358 E CA 1.450 57.831 56.400 -0.032 0.000 0.805 358 E CB -0.416 29.278 29.700 -0.010 0.000 0.744 358 E HN 0.731 nan 8.360 nan 0.000 0.451 359 I N 0.626 121.170 120.570 -0.043 0.000 2.127 359 I HA -0.308 3.861 4.170 -0.000 0.000 0.241 359 I C 2.452 178.505 176.117 -0.108 0.000 1.075 359 I CA 1.318 62.586 61.300 -0.054 0.000 1.334 359 I CB -0.241 37.758 38.000 -0.001 0.000 1.040 359 I HN 0.011 nan 8.210 nan 0.000 0.405 360 K N 0.864 121.170 120.400 -0.158 0.000 2.044 360 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 360 K C 1.846 178.372 176.600 -0.124 0.000 1.049 360 K CA 1.679 57.862 56.287 -0.172 0.000 0.927 360 K CB -0.235 32.120 32.500 -0.241 0.000 0.713 360 K HN 0.234 nan 8.250 nan 0.000 0.443 361 N N -0.083 118.556 118.700 -0.101 0.000 2.289 361 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 361 N C 1.316 176.792 175.510 -0.057 0.000 1.016 361 N CA 1.468 54.476 53.050 -0.069 0.000 0.872 361 N CB -0.128 38.327 38.487 -0.054 0.000 0.973 361 N HN 0.247 nan 8.380 nan 0.000 0.433 362 S N -0.681 114.980 115.700 -0.064 0.000 2.593 362 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 362 S C 1.341 175.897 174.600 -0.073 0.000 0.966 362 S CA 0.000 58.170 58.200 -0.051 0.000 0.914 362 S CB 0.021 63.197 63.200 -0.040 0.000 0.776 362 S HN 0.186 nan 8.310 nan 0.000 0.523 363 L N 0.388 121.543 121.223 -0.114 0.000 2.906 363 L HA 0.308 4.648 4.340 -0.000 0.000 0.255 363 L C -0.028 176.784 176.870 -0.096 0.000 1.166 363 L CA -0.345 54.394 54.840 -0.168 0.000 0.977 363 L CB 0.210 42.076 42.059 -0.322 0.000 1.313 363 L HN 0.053 nan 8.230 nan 0.000 0.549 364 K N 1.021 121.385 120.400 -0.060 0.000 2.489 364 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 364 K C 1.209 177.807 176.600 -0.003 0.000 1.000 364 K CA 0.100 56.367 56.287 -0.032 0.000 1.012 364 K CB 1.621 34.105 32.500 -0.027 0.000 0.903 364 K HN 0.123 nan 8.250 nan 0.000 0.485 365 I N 1.452 122.027 120.570 0.010 0.000 2.361 365 I HA -0.281 3.888 4.170 -0.000 0.000 0.251 365 I C 1.190 177.325 176.117 0.029 0.000 1.133 365 I CA 1.387 62.707 61.300 0.032 0.000 1.413 365 I CB -0.243 37.774 38.000 0.030 0.000 1.073 365 I HN 0.599 nan 8.210 nan 0.000 0.424 366 D N -0.443 119.967 120.400 0.016 0.000 2.491 366 D HA 0.015 4.655 4.640 -0.000 0.000 0.228 366 D C 0.214 176.521 176.300 0.011 0.000 1.183 366 D CA -0.023 53.985 54.000 0.014 0.000 0.827 366 D CB -0.436 40.369 40.800 0.008 0.000 0.989 366 D HN 0.226 nan 8.370 nan 0.000 0.494 367 N N 0.711 119.420 118.700 0.014 0.000 2.968 367 N HA -0.006 4.734 4.740 -0.000 0.000 0.192 367 N C -1.500 174.019 175.510 0.015 0.000 1.357 367 N CA -0.392 52.665 53.050 0.011 0.000 1.069 367 N CB 0.248 38.735 38.487 0.000 0.000 1.596 367 N HN 0.048 nan 8.380 nan 0.000 0.588 368 L N 2.018 123.261 121.223 0.035 0.000 2.369 368 L HA 0.411 4.751 4.340 -0.000 0.000 0.279 368 L C -0.304 176.592 176.870 0.044 0.000 1.108 368 L CA 0.541 55.414 54.840 0.054 0.000 0.852 368 L CB 0.611 42.733 42.059 0.106 0.000 1.169 368 L HN 0.179 nan 8.230 nan 0.000 0.452 369 D N 4.012 124.430 120.400 0.030 0.000 2.412 369 D HA 0.145 4.785 4.640 -0.000 0.000 0.276 369 D C 1.027 177.347 176.300 0.034 0.000 1.196 369 D CA -0.229 53.787 54.000 0.027 0.000 0.905 369 D CB 0.963 41.770 40.800 0.011 0.000 1.081 369 D HN 0.369 nan 8.370 nan 0.000 0.502 370 V N 3.276 123.227 119.914 0.061 0.000 2.282 370 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 370 V C 2.021 178.145 176.094 0.050 0.000 1.057 370 V CA 1.967 64.314 62.300 0.079 0.000 1.032 370 V CB -0.606 31.277 31.823 0.100 0.000 0.645 370 V HN 0.516 nan 8.190 nan 0.000 0.447 371 N N -0.371 118.351 118.700 0.037 0.000 2.120 371 N HA -0.199 4.541 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 1.273 54.339 53.050 0.027 0.000 0.852 371 N CB -0.275 38.225 38.487 0.022 0.000 1.003 371 N HN 0.380 nan 8.380 nan 0.000 0.424 372 R N 0.645 121.154 120.500 0.014 0.000 2.103 372 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 372 R C 2.288 178.590 176.300 0.004 0.000 1.142 372 R CA 1.463 57.567 56.100 0.006 0.000 0.960 372 R CB -0.678 29.622 30.300 0.001 0.000 0.858 372 R HN 0.365 nan 8.270 nan 0.000 0.439 373 C N 0.174 119.476 119.300 0.003 0.000 2.453 373 C HA -0.001 4.458 4.460 -0.000 0.000 0.277 373 C C 2.565 177.562 174.990 0.013 0.000 1.262 373 C CA 0.558 59.573 59.018 -0.005 0.000 1.718 373 C CB -0.873 26.855 27.740 -0.020 0.000 2.031 373 C HN 0.586 nan 8.230 nan 0.000 0.480 374 I N 0.654 121.239 120.570 0.025 0.000 2.179 374 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 374 I C 2.566 178.697 176.117 0.024 0.000 1.088 374 I CA 1.872 63.190 61.300 0.030 0.000 1.357 374 I CB -0.784 37.237 38.000 0.035 0.000 1.051 374 I HN 0.470 nan 8.210 nan 0.000 0.409 375 E N 1.087 121.298 120.200 0.018 0.000 2.070 375 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 375 E C 2.345 178.954 176.600 0.015 0.000 1.004 375 E CA 1.499 57.908 56.400 0.014 0.000 0.805 375 E CB -0.234 29.472 29.700 0.011 0.000 0.744 375 E HN 0.535 nan 8.360 nan 0.000 0.451 376 A N 1.051 123.880 122.820 0.015 0.000 1.902 376 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 376 A C 2.187 179.789 177.584 0.029 0.000 1.181 376 A CA 1.082 53.130 52.037 0.018 0.000 0.623 376 A CB -0.595 18.413 19.000 0.014 0.000 0.818 376 A HN 0.143 nan 8.150 nan 0.000 0.443 377 L N -0.653 120.590 121.223 0.033 0.000 2.056 377 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 377 L C 2.085 178.978 176.870 0.038 0.000 1.078 377 L CA 1.431 56.298 54.840 0.046 0.000 0.749 377 L CB -0.654 41.434 42.059 0.048 0.000 0.901 377 L HN 0.322 nan 8.230 nan 0.000 0.433 378 D N -0.214 120.202 120.400 0.026 0.000 2.117 378 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 378 D C 1.991 178.298 176.300 0.012 0.000 0.987 378 D CA 1.124 55.134 54.000 0.017 0.000 0.829 378 D CB 0.041 40.849 40.800 0.013 0.000 0.961 378 D HN 0.363 nan 8.370 nan 0.000 0.460 379 E N 0.154 120.362 120.200 0.014 0.000 2.038 379 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 379 E C 2.159 178.767 176.600 0.013 0.000 1.000 379 E CA 0.625 57.031 56.400 0.010 0.000 0.803 379 E CB -0.134 29.572 29.700 0.010 0.000 0.750 379 E HN 0.073 nan 8.360 nan 0.000 0.448 380 L N 0.828 122.069 121.223 0.030 0.000 2.079 380 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 380 L C 2.214 179.104 176.870 0.034 0.000 1.081 380 L CA 2.170 57.041 54.840 0.052 0.000 0.752 380 L CB -0.602 41.513 42.059 0.093 0.000 0.896 380 L HN 0.210 nan 8.230 nan 0.000 0.433 381 A N -1.341 121.489 122.820 0.017 0.000 2.067 381 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 381 A C 2.261 179.820 177.584 -0.042 0.000 1.158 381 A CA 1.450 53.475 52.037 -0.020 0.000 0.661 381 A CB -0.792 18.202 19.000 -0.010 0.000 0.801 381 A HN 0.636 nan 8.150 nan 0.000 0.452 382 S N -1.184 114.501 115.700 -0.026 0.000 2.557 382 S HA 0.443 4.912 4.470 -0.000 0.000 0.223 382 S C 0.282 174.863 174.600 -0.032 0.000 0.969 382 S CA -0.508 57.674 58.200 -0.030 0.000 0.927 382 S CB -0.383 62.806 63.200 -0.018 0.000 0.806 382 S HN 0.312 nan 8.310 nan 0.000 0.489 383 L N 1.297 122.500 121.223 -0.033 0.000 2.360 383 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 383 L C -0.047 176.793 176.870 -0.051 0.000 1.057 383 L CA -0.701 54.123 54.840 -0.028 0.000 0.803 383 L CB 1.358 43.415 42.059 -0.004 0.000 1.207 383 L HN 0.176 nan 8.230 nan 0.000 0.445 384 Q N 1.609 121.385 119.800 -0.039 0.000 2.462 384 Q HA 0.352 4.692 4.340 -0.000 0.000 0.247 384 Q C -1.300 174.682 176.000 -0.030 0.000 1.044 384 Q CA -0.229 55.544 55.803 -0.050 0.000 0.803 384 Q CB 1.258 29.971 28.738 -0.042 0.000 1.190 384 Q HN 0.358 nan 8.270 nan 0.000 0.507 385 V N 3.446 123.339 119.914 -0.034 0.000 2.394 385 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 385 V C 0.481 176.578 176.094 0.006 0.000 1.031 385 V CA -0.649 61.663 62.300 0.019 0.000 0.881 385 V CB 1.263 33.153 31.823 0.112 0.000 0.982 385 V HN 0.870 nan 8.190 nan 0.000 0.451 386 T N 2.024 116.595 114.554 0.028 0.000 2.868 386 T HA 0.279 4.629 4.350 -0.000 0.000 0.292 386 T C 1.083 175.818 174.700 0.059 0.000 1.028 386 T CA -0.263 61.854 62.100 0.028 0.000 1.059 386 T CB 0.920 69.808 68.868 0.034 0.000 0.991 386 T HN 0.570 nan 8.240 nan 0.000 0.531 387 M N 1.551 121.186 119.600 0.058 0.000 2.213 387 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 387 M C 2.413 178.813 176.300 0.166 0.000 1.062 387 M CA 1.447 56.818 55.300 0.119 0.000 1.105 387 M CB -0.345 32.331 32.600 0.128 0.000 1.385 387 M HN 0.778 nan 8.290 nan 0.000 0.417 388 Q N -0.122 119.746 119.800 0.114 0.000 2.124 388 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 388 Q C 1.768 177.835 176.000 0.111 0.000 0.977 388 Q CA 1.858 57.721 55.803 0.099 0.000 0.850 388 Q CB -0.935 27.844 28.738 0.068 0.000 0.901 388 Q HN 0.660 nan 8.270 nan 0.000 0.429 389 Q N 0.797 120.673 119.800 0.127 0.000 2.123 389 Q HA 0.052 4.392 4.340 -0.000 0.000 0.199 389 Q C 2.237 178.383 176.000 0.243 0.000 0.966 389 Q CA 1.365 57.277 55.803 0.181 0.000 0.845 389 Q CB -0.230 28.599 28.738 0.153 0.000 0.907 389 Q HN 0.525 nan 8.270 nan 0.000 0.439 390 A N 0.855 123.806 122.820 0.217 0.000 1.933 390 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 390 A C 1.930 179.693 177.584 0.298 0.000 1.175 390 A CA 1.511 53.704 52.037 0.260 0.000 0.628 390 A CB -0.395 18.746 19.000 0.235 0.000 0.814 390 A HN 0.331 nan 8.150 nan 0.000 0.444 391 Q N -0.993 118.957 119.800 0.251 0.000 2.172 391 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 391 Q C 2.146 178.159 176.000 0.022 0.000 0.964 391 Q CA 1.163 57.052 55.803 0.143 0.000 0.855 391 Q CB -0.035 28.764 28.738 0.103 0.000 0.918 391 Q HN 0.412 nan 8.270 nan 0.000 0.444 392 K N 0.147 120.526 120.400 -0.035 0.000 2.062 392 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 392 K C 0.652 177.055 176.600 -0.329 0.000 1.051 392 K CA 1.020 57.173 56.287 -0.223 0.000 0.941 392 K CB 0.161 32.446 32.500 -0.359 0.000 0.719 392 K HN 0.345 nan 8.250 nan 0.000 0.440 393 H N 0.460 119.511 119.070 -0.031 0.000 2.713 393 H HA 0.029 4.585 4.556 -0.000 0.000 0.294 393 H C 1.149 176.383 175.328 -0.157 0.000 1.366 393 H CA 0.190 56.174 56.048 -0.106 0.000 1.139 393 H CB 0.099 29.788 29.762 -0.122 0.000 1.487 393 H HN 0.156 nan 8.280 nan 0.000 0.504 394 T N -0.398 114.127 114.554 -0.048 0.000 2.951 394 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 394 T C 1.657 176.316 174.700 -0.069 0.000 1.073 394 T CA 1.024 63.100 62.100 -0.039 0.000 1.134 394 T CB 0.262 69.117 68.868 -0.023 0.000 0.884 394 T HN 0.483 nan 8.240 nan 0.000 0.479 395 E N 0.407 120.551 120.200 -0.093 0.000 2.110 395 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 395 E C 2.136 178.590 176.600 -0.244 0.000 0.988 395 E CA 1.284 57.633 56.400 -0.085 0.000 0.804 395 E CB -0.255 29.445 29.700 -0.001 0.000 0.745 395 E HN 0.545 nan 8.360 nan 0.000 0.458 396 M N 0.776 120.040 119.600 -0.561 0.000 2.132 396 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 396 M C 2.139 178.263 176.300 -0.295 0.000 1.065 396 M CA 1.410 56.224 55.300 -0.811 0.000 1.122 396 M CB -0.032 32.131 32.600 -0.729 0.000 1.365 396 M HN 0.069 nan 8.290 nan 0.000 0.411 397 I N -0.210 120.222 120.570 -0.230 0.000 2.208 397 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 397 I C 2.191 178.348 176.117 0.067 0.000 1.097 397 I CA 1.672 62.920 61.300 -0.087 0.000 1.363 397 I CB -0.881 37.100 38.000 -0.031 0.000 1.051 397 I HN 0.347 nan 8.210 nan 0.000 0.413 398 T N 0.150 114.721 114.554 0.028 0.000 2.652 398 T HA -0.202 4.147 4.350 -0.000 0.000 0.267 398 T C 1.918 176.631 174.700 0.021 0.000 1.039 398 T CA 2.228 64.349 62.100 0.034 0.000 1.153 398 T CB -0.432 68.453 68.868 0.027 0.000 0.863 398 T HN 0.379 nan 8.240 nan 0.000 0.428 399 T N 2.495 117.078 114.554 0.048 0.000 2.699 399 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 399 T C 1.962 176.686 174.700 0.041 0.000 1.036 399 T CA 1.010 63.160 62.100 0.084 0.000 1.147 399 T CB -0.535 68.482 68.868 0.248 0.000 0.862 399 T HN 0.248 nan 8.240 nan 0.000 0.446 400 L N 0.570 121.822 121.223 0.048 0.000 1.989 400 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 400 L C 2.749 179.616 176.870 -0.005 0.000 1.071 400 L CA 1.609 56.492 54.840 0.070 0.000 0.749 400 L CB -0.535 41.620 42.059 0.160 0.000 0.890 400 L HN 0.240 nan 8.230 nan 0.000 0.431 401 K N 0.640 120.973 120.400 -0.111 0.000 2.063 401 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 401 K C 2.248 178.738 176.600 -0.184 0.000 1.048 401 K CA 1.745 57.800 56.287 -0.386 0.000 0.928 401 K CB -0.034 32.176 32.500 -0.483 0.000 0.713 401 K HN 0.127 nan 8.250 nan 0.000 0.442 402 K N 1.223 121.574 120.400 -0.082 0.000 2.009 402 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 402 K C 2.041 178.638 176.600 -0.005 0.000 1.049 402 K CA 1.911 58.177 56.287 -0.035 0.000 0.929 402 K CB -0.299 32.194 32.500 -0.012 0.000 0.714 402 K HN 0.427 nan 8.250 nan 0.000 0.440 403 I N -1.933 118.636 120.570 -0.001 0.000 3.444 403 I HA -0.035 4.135 4.170 -0.000 0.000 0.287 403 I C 1.359 177.529 176.117 0.088 0.000 1.302 403 I CA 0.434 61.757 61.300 0.039 0.000 1.368 403 I CB -0.185 37.795 38.000 -0.033 0.000 1.048 403 I HN 0.023 nan 8.210 nan 0.000 0.487 404 R N 1.540 122.062 120.500 0.037 0.000 2.200 404 R HA -0.030 4.309 4.340 -0.000 0.000 0.234 404 R C 1.534 177.870 176.300 0.061 0.000 1.127 404 R CA 1.215 57.339 56.100 0.038 0.000 0.989 404 R CB -0.185 30.102 30.300 -0.021 0.000 0.869 404 R HN 0.468 nan 8.270 nan 0.000 0.459 405 R N -0.976 119.570 120.500 0.078 0.000 2.509 405 R HA 0.091 4.431 4.340 -0.000 0.000 0.300 405 R C -0.522 175.856 176.300 0.131 0.000 0.985 405 R CA -0.358 55.788 56.100 0.076 0.000 1.092 405 R CB 0.400 30.729 30.300 0.048 0.000 1.237 405 R HN -0.008 nan 8.270 nan 0.000 0.546 406 F N 2.334 122.283 119.950 -0.001 0.000 2.685 406 F HA 0.087 4.614 4.527 -0.000 0.000 0.349 406 F C 1.295 177.097 175.800 0.003 0.000 1.294 406 F CA -0.495 57.506 58.000 0.002 0.000 1.201 406 F CB 0.264 39.267 39.000 0.006 0.000 1.615 406 F HN -0.264 nan 8.300 nan 0.000 0.674 407 K N 2.374 122.645 120.400 -0.215 0.000 2.360 407 K HA -0.087 4.232 4.320 -0.000 0.000 0.201 407 K C 1.833 178.226 176.600 -0.346 0.000 1.046 407 K CA 0.921 57.082 56.287 -0.210 0.000 0.940 407 K CB -0.478 31.941 32.500 -0.136 0.000 0.748 407 K HN 0.474 nan 8.250 nan 0.000 0.465 408 V N -0.516 118.958 119.914 -0.733 0.000 2.407 408 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 408 V C 1.011 176.879 176.094 -0.377 0.000 1.055 408 V CA 1.577 63.470 62.300 -0.679 0.000 1.049 408 V CB -0.238 30.918 31.823 -1.113 0.000 0.662 408 V HN 0.316 nan 8.190 nan 0.000 0.455 409 S N -1.077 114.445 115.700 -0.297 0.000 2.707 409 S HA 0.268 4.738 4.470 -0.000 0.000 0.312 409 S C 0.662 175.277 174.600 0.025 0.000 1.116 409 S CA -0.664 57.526 58.200 -0.016 0.000 1.078 409 S CB 1.434 64.730 63.200 0.160 0.000 0.997 409 S HN 0.260 nan 8.310 nan 0.000 0.477 410 Q N 3.018 122.819 119.800 0.001 0.000 2.096 410 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 410 Q C 2.025 178.050 176.000 0.042 0.000 0.982 410 Q CA 1.714 57.526 55.803 0.016 0.000 0.850 410 Q CB -0.383 28.358 28.738 0.004 0.000 0.901 410 Q HN 0.734 nan 8.270 nan 0.000 0.422 411 V N 1.029 120.972 119.914 0.048 0.000 2.295 411 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 411 V C 2.377 178.516 176.094 0.074 0.000 1.049 411 V CA 1.456 63.788 62.300 0.053 0.000 1.024 411 V CB -0.551 31.300 31.823 0.047 0.000 0.648 411 V HN 0.295 nan 8.190 nan 0.000 0.447 412 I N -0.733 119.903 120.570 0.110 0.000 2.208 412 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 412 I C 2.542 178.735 176.117 0.126 0.000 1.097 412 I CA 1.892 63.273 61.300 0.135 0.000 1.363 412 I CB -0.327 37.809 38.000 0.227 0.000 1.051 412 I HN 0.306 nan 8.210 nan 0.000 0.413 413 M N 0.017 119.694 119.600 0.129 0.000 2.067 413 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 413 M C 2.335 178.681 176.300 0.077 0.000 1.069 413 M CA 1.900 57.261 55.300 0.102 0.000 1.117 413 M CB -0.521 32.125 32.600 0.077 0.000 1.334 413 M HN 0.187 nan 8.290 nan 0.000 0.407 414 E N 0.616 120.854 120.200 0.064 0.000 2.038 414 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 414 E C 1.924 178.558 176.600 0.057 0.000 1.000 414 E CA 1.576 58.008 56.400 0.052 0.000 0.803 414 E CB 0.117 29.841 29.700 0.040 0.000 0.750 414 E HN 0.395 nan 8.360 nan 0.000 0.448 415 K N 0.027 120.462 120.400 0.059 0.000 2.025 415 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 415 K C 2.493 179.140 176.600 0.078 0.000 1.049 415 K CA 1.468 57.791 56.287 0.059 0.000 0.933 415 K CB -0.189 32.343 32.500 0.054 0.000 0.714 415 K HN 0.156 nan 8.250 nan 0.000 0.438 416 S N 0.457 116.211 115.700 0.089 0.000 2.382 416 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 416 S C 2.064 176.749 174.600 0.140 0.000 1.027 416 S CA 1.677 59.943 58.200 0.110 0.000 0.991 416 S CB -0.633 62.620 63.200 0.089 0.000 0.823 416 S HN 0.144 nan 8.310 nan 0.000 0.469 417 T N 3.049 117.672 114.554 0.115 0.000 2.643 417 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 417 T C 1.850 176.644 174.700 0.157 0.000 1.045 417 T CA 1.668 63.849 62.100 0.135 0.000 1.155 417 T CB -0.500 68.424 68.868 0.093 0.000 0.863 417 T HN 0.312 nan 8.240 nan 0.000 0.420 418 M N 0.856 120.515 119.600 0.099 0.000 2.073 418 M HA -0.108 4.372 4.480 -0.000 0.000 0.258 418 M C 2.176 178.513 176.300 0.060 0.000 1.070 418 M CA 1.699 57.036 55.300 0.061 0.000 1.103 418 M CB -1.030 31.590 32.600 0.033 0.000 1.321 418 M HN 0.210 nan 8.290 nan 0.000 0.405 419 L N -0.157 121.124 121.223 0.097 0.000 2.046 419 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 419 L C 2.433 179.441 176.870 0.230 0.000 1.077 419 L CA 1.896 56.807 54.840 0.118 0.000 0.747 419 L CB -1.594 40.567 42.059 0.171 0.000 0.896 419 L HN 0.473 nan 8.230 nan 0.000 0.432 420 Y N 0.390 120.782 120.300 0.154 0.000 2.128 420 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 420 Y C 2.391 178.353 175.900 0.104 0.000 1.154 420 Y CA 1.977 60.181 58.100 0.174 0.000 1.149 420 Y CB -0.168 38.360 38.460 0.113 0.000 0.976 420 Y HN 0.321 nan 8.280 nan 0.000 0.505 421 N N 0.938 119.647 118.700 0.014 0.000 2.192 421 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 421 N C 1.794 177.177 175.510 -0.211 0.000 1.013 421 N CA 1.622 54.601 53.050 -0.118 0.000 0.863 421 N CB -0.453 38.028 38.487 -0.009 0.000 0.990 421 N HN 0.499 nan 8.380 nan 0.000 0.430 422 K N 0.338 120.614 120.400 -0.207 0.000 1.985 422 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 422 K C 1.821 178.155 176.600 -0.445 0.000 1.047 422 K CA 1.167 57.252 56.287 -0.338 0.000 0.932 422 K CB -0.263 31.974 32.500 -0.438 0.000 0.716 422 K HN -0.042 nan 8.250 nan 0.000 0.439 423 F N 1.717 121.463 119.950 -0.341 0.000 2.126 423 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 423 F C 2.584 178.022 175.800 -0.604 0.000 1.096 423 F CA 1.616 59.328 58.000 -0.481 0.000 1.255 423 F CB -0.421 38.394 39.000 -0.309 0.000 0.997 423 F HN 0.126 nan 8.300 nan 0.000 0.479 424 K N 0.379 120.503 120.400 -0.460 0.000 2.044 424 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 424 K C 1.966 178.237 176.600 -0.549 0.000 1.049 424 K CA 1.959 57.792 56.287 -0.757 0.000 0.927 424 K CB -0.378 31.632 32.500 -0.816 0.000 0.713 424 K HN 0.198 nan 8.250 nan 0.000 0.443 425 N N 0.441 118.918 118.700 -0.371 0.000 2.244 425 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 425 N C 1.781 177.158 175.510 -0.223 0.000 1.016 425 N CA 1.517 54.419 53.050 -0.246 0.000 0.866 425 N CB -0.039 38.329 38.487 -0.198 0.000 0.980 425 N HN 0.332 nan 8.380 nan 0.000 0.430 426 M N -2.234 117.174 119.600 -0.320 0.000 2.558 426 M HA 0.169 4.649 4.480 -0.000 0.000 0.255 426 M C 0.441 176.585 176.300 -0.260 0.000 1.113 426 M CA 0.816 55.934 55.300 -0.304 0.000 1.097 426 M CB -0.031 32.337 32.600 -0.386 0.000 1.426 426 M HN -0.088 nan 8.290 nan 0.000 0.488 427 F N 0.619 120.501 119.950 -0.113 0.000 2.416 427 F HA 0.125 4.652 4.527 -0.000 0.000 0.296 427 F C 1.753 177.567 175.800 0.023 0.000 1.099 427 F CA 0.402 58.393 58.000 -0.015 0.000 1.427 427 F CB -0.459 38.563 39.000 0.035 0.000 1.079 427 F HN 0.178 nan 8.300 nan 0.000 0.536 428 L N 0.305 121.592 121.223 0.107 0.000 2.610 428 L HA 0.056 4.396 4.340 -0.000 0.000 0.232 428 L C 1.706 178.612 176.870 0.060 0.000 1.149 428 L CA 0.937 55.837 54.840 0.100 0.000 0.872 428 L CB -0.876 41.197 42.059 0.024 0.000 0.992 428 L HN 0.116 nan 8.230 nan 0.000 0.447 429 V N -4.781 115.157 119.914 0.039 0.000 3.548 429 V HA 0.537 4.657 4.120 -0.000 0.000 0.279 429 V C 1.138 177.254 176.094 0.037 0.000 1.446 429 V CA 0.173 62.484 62.300 0.019 0.000 1.023 429 V CB -0.498 31.311 31.823 -0.023 0.000 0.820 429 V HN 0.185 nan 8.190 nan 0.000 0.438 430 G N 0.903 109.747 108.800 0.074 0.000 2.441 430 G HA2 0.385 4.345 3.960 -0.000 0.000 0.243 430 G HA3 0.385 4.345 3.960 -0.000 0.000 0.243 430 G C 0.443 175.392 174.900 0.082 0.000 1.281 430 G CA 0.047 45.201 45.100 0.090 0.000 0.854 430 G HN 0.327 nan 8.290 nan 0.000 0.560 431 E N 1.754 121.990 120.200 0.060 0.000 2.431 431 E HA 0.077 4.427 4.350 -0.000 0.000 0.200 431 E C 1.794 178.420 176.600 0.044 0.000 0.995 431 E CA 0.332 56.761 56.400 0.047 0.000 0.915 431 E CB 0.613 30.332 29.700 0.032 0.000 0.930 431 E HN 0.511 nan 8.360 nan 0.000 0.496 432 G N 1.298 110.128 108.800 0.050 0.000 2.514 432 G HA2 0.082 4.042 3.960 -0.000 0.000 0.245 432 G HA3 0.082 4.042 3.960 -0.000 0.000 0.245 432 G C -0.277 174.645 174.900 0.037 0.000 1.488 432 G CA -0.279 44.846 45.100 0.041 0.000 1.063 432 G HN -0.084 nan 8.290 nan 0.000 0.557 433 D N 0.483 120.900 120.400 0.029 0.000 2.404 433 D HA 0.415 5.055 4.640 -0.000 0.000 0.267 433 D C -0.343 175.964 176.300 0.011 0.000 1.194 433 D CA -0.080 53.930 54.000 0.016 0.000 0.910 433 D CB 1.110 41.915 40.800 0.009 0.000 1.090 433 D HN 0.402 nan 8.370 nan 0.000 0.511 434 S N -1.483 114.222 115.700 0.008 0.000 2.595 434 S HA 0.370 4.840 4.470 -0.000 0.000 0.281 434 S C 1.396 175.967 174.600 -0.049 0.000 1.117 434 S CA -0.778 57.415 58.200 -0.012 0.000 0.873 434 S CB 1.767 64.973 63.200 0.009 0.000 1.108 434 S HN -0.010 nan 8.310 nan 0.000 0.477 435 V N 0.751 120.620 119.914 -0.075 0.000 2.252 435 V HA -0.287 3.833 4.120 -0.000 0.000 0.255 435 V C 2.010 177.998 176.094 -0.176 0.000 1.071 435 V CA 2.250 64.481 62.300 -0.115 0.000 1.050 435 V CB -1.731 30.021 31.823 -0.118 0.000 0.654 435 V HN 0.775 nan 8.190 nan 0.000 0.448 436 L N -0.182 120.893 121.223 -0.247 0.000 2.127 436 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 436 L C 2.579 179.361 176.870 -0.147 0.000 1.080 436 L CA 1.616 56.220 54.840 -0.393 0.000 0.768 436 L CB -0.889 40.579 42.059 -0.986 0.000 0.924 436 L HN 0.254 nan 8.230 nan 0.000 0.444 437 E N -0.160 120.018 120.200 -0.035 0.000 2.097 437 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 437 E C 2.273 178.920 176.600 0.077 0.000 1.000 437 E CA 1.588 58.067 56.400 0.131 0.000 0.804 437 E CB -0.220 29.552 29.700 0.121 0.000 0.740 437 E HN 0.236 nan 8.360 nan 0.000 0.454 438 V N 1.396 121.306 119.914 -0.007 0.000 2.427 438 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 438 V C 2.265 178.314 176.094 -0.075 0.000 1.051 438 V CA 1.661 63.942 62.300 -0.030 0.000 1.048 438 V CB -0.416 31.379 31.823 -0.047 0.000 0.666 438 V HN 0.312 nan 8.190 nan 0.000 0.456 439 L N -2.433 118.683 121.223 -0.178 0.000 2.395 439 L HA 0.258 4.598 4.340 -0.000 0.000 0.218 439 L C 0.749 177.377 176.870 -0.403 0.000 1.130 439 L CA 1.191 55.832 54.840 -0.333 0.000 0.826 439 L CB -0.561 41.207 42.059 -0.485 0.000 0.941 439 L HN 0.079 nan 8.230 nan 0.000 0.451 440 F N 0.000 119.947 119.950 -0.005 0.000 2.286 440 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 440 F CA 0.000 58.020 58.000 0.034 0.000 1.383 440 F CB 0.000 39.050 39.000 0.083 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574