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 3hpg_1_L DATA FIRST_RESID 348 DATA SEQUENCE MDSRLQRIHA EIKNSLKIDN LDVNRCIEAL DEXXXXXVTM QQAQKHTEMI DATA SEQUENCE TTLKKIRRFK VSQVIM 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 348 M HA 0.000 nan 4.480 nan 0.000 0.227 348 M C 0.000 176.321 176.300 0.036 0.000 1.140 348 M CA 0.000 55.310 55.300 0.017 0.000 0.988 348 M CB 0.000 32.613 32.600 0.022 0.000 1.302 349 D N 0.257 120.703 120.400 0.077 0.000 2.183 349 D HA 0.002 4.643 4.640 0.001 0.000 0.203 349 D C 1.659 178.027 176.300 0.113 0.000 0.969 349 D CA 2.016 56.118 54.000 0.170 0.000 0.842 349 D CB 0.289 41.166 40.800 0.129 0.000 0.957 349 D HN 0.576 nan 8.370 nan 0.000 0.484 350 S N -1.083 114.644 115.700 0.045 0.000 2.503 350 S HA 0.057 4.528 4.470 0.001 0.000 0.217 350 S C 1.942 176.529 174.600 -0.023 0.000 0.999 350 S CA -0.228 57.983 58.200 0.020 0.000 0.914 350 S CB 0.082 63.295 63.200 0.022 0.000 0.782 350 S HN 0.144 nan 8.310 nan 0.000 0.520 351 R N 1.064 121.542 120.500 -0.038 0.000 2.062 351 R HA 0.132 4.473 4.340 0.001 0.000 0.231 351 R C 2.113 178.354 176.300 -0.100 0.000 1.136 351 R CA 1.398 57.467 56.100 -0.052 0.000 0.948 351 R CB -0.497 29.780 30.300 -0.038 0.000 0.845 351 R HN 0.439 nan 8.270 nan 0.000 0.430 352 L N 0.605 121.709 121.223 -0.198 0.000 2.093 352 L HA -0.156 4.184 4.340 0.001 0.000 0.208 352 L C 2.742 179.436 176.870 -0.293 0.000 1.085 352 L CA 1.318 55.965 54.840 -0.321 0.000 0.755 352 L CB -0.370 41.320 42.059 -0.614 0.000 0.904 352 L HN 0.364 nan 8.230 nan 0.000 0.435 353 Q N -0.066 119.574 119.800 -0.266 0.000 2.291 353 Q HA -0.230 4.110 4.340 0.001 0.000 0.206 353 Q C 2.275 178.285 176.000 0.017 0.000 0.976 353 Q CA 1.302 57.070 55.803 -0.059 0.000 0.875 353 Q CB 0.128 28.883 28.738 0.028 0.000 0.927 353 Q HN 0.338 nan 8.270 nan 0.000 0.450 354 R N -0.328 120.161 120.500 -0.018 0.000 2.225 354 R HA 0.092 4.433 4.340 0.001 0.000 0.194 354 R C 1.776 178.069 176.300 -0.011 0.000 0.957 354 R CA 0.215 56.310 56.100 -0.008 0.000 1.042 354 R CB 0.170 30.461 30.300 -0.014 0.000 1.004 354 R HN 0.292 nan 8.270 nan 0.000 0.509 355 I N 0.462 121.022 120.570 -0.015 0.000 2.676 355 I HA -0.205 3.966 4.170 0.001 0.000 0.259 355 I C 2.432 178.565 176.117 0.026 0.000 1.194 355 I CA 0.971 62.266 61.300 -0.009 0.000 1.473 355 I CB -0.424 37.563 38.000 -0.022 0.000 1.096 355 I HN 0.336 nan 8.210 nan 0.000 0.443 356 H N 1.362 120.392 119.070 -0.067 0.000 2.333 356 H HA -0.078 4.478 4.556 0.001 0.000 0.302 356 H C 2.317 177.620 175.328 -0.041 0.000 1.075 356 H CA 1.344 57.361 56.048 -0.052 0.000 1.348 356 H CB 0.348 30.082 29.762 -0.047 0.000 1.393 356 H HN 0.295 nan 8.280 nan 0.000 0.509 357 A N 1.066 123.818 122.820 -0.113 0.000 1.940 357 A HA -0.184 4.136 4.320 0.001 0.000 0.219 357 A C 2.227 179.734 177.584 -0.127 0.000 1.176 357 A CA 1.753 53.696 52.037 -0.158 0.000 0.631 357 A CB -0.462 18.499 19.000 -0.065 0.000 0.814 357 A HN 0.611 nan 8.150 nan 0.000 0.446 358 E N -0.456 119.695 120.200 -0.081 0.000 2.106 358 E HA -0.104 4.247 4.350 0.001 0.000 0.192 358 E C 1.835 178.387 176.600 -0.080 0.000 0.984 358 E CA 1.062 57.424 56.400 -0.064 0.000 0.806 358 E CB -0.226 29.451 29.700 -0.039 0.000 0.750 358 E HN 0.724 nan 8.360 nan 0.000 0.458 359 I N 0.985 121.499 120.570 -0.093 0.000 2.226 359 I HA -0.284 3.887 4.170 0.001 0.000 0.245 359 I C 2.184 178.215 176.117 -0.143 0.000 1.100 359 I CA 1.188 62.429 61.300 -0.097 0.000 1.374 359 I CB -0.153 37.809 38.000 -0.062 0.000 1.057 359 I HN 0.012 nan 8.210 nan 0.000 0.413 360 K N 0.787 121.065 120.400 -0.203 0.000 1.973 360 K HA -0.104 4.217 4.320 0.001 0.000 0.210 360 K C 1.860 178.380 176.600 -0.134 0.000 1.045 360 K CA 1.520 57.688 56.287 -0.198 0.000 0.937 360 K CB -0.257 32.078 32.500 -0.274 0.000 0.721 360 K HN 0.149 nan 8.250 nan 0.000 0.438 361 N N 0.750 119.381 118.700 -0.116 0.000 2.322 361 N HA -0.154 4.587 4.740 0.001 0.000 0.189 361 N C 1.516 176.991 175.510 -0.058 0.000 1.012 361 N CA 1.670 54.675 53.050 -0.075 0.000 0.880 361 N CB -0.325 38.124 38.487 -0.062 0.000 0.967 361 N HN 0.250 nan 8.380 nan 0.000 0.439 362 S N -1.030 114.631 115.700 -0.065 0.000 2.593 362 S HA 0.180 4.651 4.470 0.001 0.000 0.217 362 S C 1.280 175.854 174.600 -0.043 0.000 0.966 362 S CA -0.057 58.117 58.200 -0.044 0.000 0.914 362 S CB 0.015 63.191 63.200 -0.040 0.000 0.776 362 S HN 0.214 nan 8.310 nan 0.000 0.523 363 L N 0.366 121.545 121.223 -0.074 0.000 2.906 363 L HA 0.334 4.675 4.340 0.001 0.000 0.255 363 L C -0.026 176.818 176.870 -0.043 0.000 1.166 363 L CA -0.413 54.377 54.840 -0.084 0.000 0.977 363 L CB 0.221 42.152 42.059 -0.215 0.000 1.313 363 L HN 0.015 nan 8.230 nan 0.000 0.549 364 K N 0.633 121.013 120.400 -0.032 0.000 2.440 364 K HA 0.053 4.373 4.320 0.001 0.000 0.270 364 K C 1.170 177.778 176.600 0.013 0.000 0.980 364 K CA 0.287 56.566 56.287 -0.013 0.000 0.953 364 K CB 1.222 33.712 32.500 -0.017 0.000 0.925 364 K HN 0.039 nan 8.250 nan 0.000 0.497 365 I N 1.008 121.590 120.570 0.020 0.000 2.480 365 I HA -0.207 3.964 4.170 0.001 0.000 0.251 365 I C 1.426 177.558 176.117 0.025 0.000 1.124 365 I CA 0.950 62.270 61.300 0.034 0.000 1.444 365 I CB -0.161 37.860 38.000 0.034 0.000 1.098 365 I HN 0.592 nan 8.210 nan 0.000 0.428 366 D N 0.091 120.500 120.400 0.015 0.000 2.348 366 D HA -0.136 4.505 4.640 0.001 0.000 0.248 366 D C 0.316 176.622 176.300 0.010 0.000 1.142 366 D CA 0.524 54.531 54.000 0.011 0.000 0.904 366 D CB -0.374 40.429 40.800 0.006 0.000 0.901 366 D HN 0.258 nan 8.370 nan 0.000 0.523 367 N N -0.128 118.581 118.700 0.014 0.000 2.537 367 N HA 0.050 4.791 4.740 0.001 0.000 0.239 367 N C -1.085 174.436 175.510 0.019 0.000 1.402 367 N CA -0.310 52.747 53.050 0.012 0.000 1.311 367 N CB -0.330 38.159 38.487 0.003 0.000 1.386 367 N HN 0.068 nan 8.380 nan 0.000 0.561 368 L N 1.064 122.308 121.223 0.034 0.000 2.617 368 L HA 0.123 4.464 4.340 0.001 0.000 0.282 368 L C 0.018 176.919 176.870 0.051 0.000 1.174 368 L CA 0.285 55.160 54.840 0.058 0.000 1.016 368 L CB 0.078 42.191 42.059 0.089 0.000 1.337 368 L HN 0.162 nan 8.230 nan 0.000 0.460 369 D N 2.756 123.179 120.400 0.038 0.000 2.518 369 D HA 0.085 4.726 4.640 0.001 0.000 0.230 369 D C 1.167 177.491 176.300 0.041 0.000 1.138 369 D CA -0.346 53.672 54.000 0.030 0.000 0.964 369 D CB 1.006 41.813 40.800 0.012 0.000 1.011 369 D HN 0.316 nan 8.370 nan 0.000 0.517 370 V N 1.060 121.012 119.914 0.064 0.000 3.078 370 V HA -0.093 4.028 4.120 0.001 0.000 0.265 370 V C 1.424 177.549 176.094 0.051 0.000 1.122 370 V CA 0.976 63.326 62.300 0.084 0.000 1.141 370 V CB -0.513 31.373 31.823 0.105 0.000 0.735 370 V HN 0.197 nan 8.190 nan 0.000 0.498 371 N N 0.864 119.584 118.700 0.033 0.000 2.402 371 N HA 0.048 4.788 4.740 0.001 0.000 0.174 371 N C 1.889 177.406 175.510 0.013 0.000 1.027 371 N CA 0.953 54.016 53.050 0.021 0.000 0.891 371 N CB -0.356 38.141 38.487 0.016 0.000 1.016 371 N HN 0.522 nan 8.380 nan 0.000 0.439 372 R N -0.249 120.256 120.500 0.009 0.000 2.276 372 R HA 0.088 4.429 4.340 0.001 0.000 0.203 372 R C 1.684 177.980 176.300 -0.006 0.000 1.017 372 R CA 0.418 56.518 56.100 -0.000 0.000 1.010 372 R CB -0.272 30.025 30.300 -0.005 0.000 0.900 372 R HN 0.227 nan 8.270 nan 0.000 0.469 373 C N -0.255 119.045 119.300 -0.001 0.000 2.519 373 C HA 0.211 4.672 4.460 0.001 0.000 0.281 373 C C 2.322 177.312 174.990 -0.000 0.000 1.331 373 C CA -0.020 58.992 59.018 -0.010 0.000 1.725 373 C CB -0.522 27.210 27.740 -0.013 0.000 2.079 373 C HN 0.527 nan 8.230 nan 0.000 0.496 374 I N 1.022 121.600 120.570 0.013 0.000 2.493 374 I HA -0.144 4.027 4.170 0.001 0.000 0.254 374 I C 2.571 178.693 176.117 0.008 0.000 1.160 374 I CA 1.684 62.993 61.300 0.015 0.000 1.445 374 I CB -0.698 37.316 38.000 0.023 0.000 1.086 374 I HN 0.531 nan 8.210 nan 0.000 0.433 375 E N 1.554 121.757 120.200 0.004 0.000 2.274 375 E HA -0.151 4.199 4.350 0.001 0.000 0.194 375 E C 2.019 178.617 176.600 -0.003 0.000 0.996 375 E CA 1.026 57.426 56.400 0.001 0.000 0.840 375 E CB 0.170 29.870 29.700 -0.000 0.000 0.772 375 E HN 0.501 nan 8.360 nan 0.000 0.491 376 A N 0.233 123.050 122.820 -0.006 0.000 2.197 376 A HA 0.185 4.506 4.320 0.001 0.000 0.210 376 A C 1.853 179.434 177.584 -0.006 0.000 1.180 376 A CA -0.240 51.791 52.037 -0.010 0.000 0.846 376 A CB 0.061 19.051 19.000 -0.017 0.000 0.884 376 A HN 0.235 nan 8.150 nan 0.000 0.487 377 L N -0.430 120.791 121.223 -0.003 0.000 2.478 377 L HA -0.036 4.305 4.340 0.001 0.000 0.223 377 L C 1.237 178.109 176.870 0.002 0.000 1.140 377 L CA 0.602 55.443 54.840 0.001 0.000 0.842 377 L CB -0.142 41.920 42.059 0.005 0.000 0.953 377 L HN 0.251 nan 8.230 nan 0.000 0.452 378 D N -0.550 119.851 120.400 0.001 0.000 2.259 378 D HA -0.041 4.600 4.640 0.001 0.000 0.216 378 D C 1.136 177.436 176.300 -0.001 0.000 0.961 378 D CA 0.419 54.420 54.000 0.002 0.000 0.878 378 D CB 0.324 41.125 40.800 0.003 0.000 1.009 378 D HN 0.253 nan 8.370 nan 0.000 0.490 386 T N 0.779 115.343 114.554 0.016 0.000 2.948 386 T HA 0.600 4.951 4.350 0.001 0.000 0.285 386 T C 0.805 175.513 174.700 0.014 0.000 1.019 386 T CA -0.761 61.346 62.100 0.013 0.000 1.013 386 T CB 1.640 70.514 68.868 0.010 0.000 1.117 386 T HN 0.533 nan 8.240 nan 0.000 0.533 387 M N 0.652 120.257 119.600 0.009 0.000 2.686 387 M HA -0.029 4.451 4.480 0.001 0.000 0.246 387 M C 2.217 178.518 176.300 0.003 0.000 1.096 387 M CA 0.538 55.842 55.300 0.006 0.000 1.076 387 M CB -0.203 32.399 32.600 0.003 0.000 1.504 387 M HN 0.708 nan 8.290 nan 0.000 0.524 388 Q N 0.718 120.521 119.800 0.004 0.000 2.107 388 Q HA -0.103 4.238 4.340 0.001 0.000 0.195 388 Q C 1.399 177.398 176.000 -0.002 0.000 0.964 388 Q CA 1.394 57.197 55.803 -0.001 0.000 0.833 388 Q CB 0.054 28.792 28.738 0.000 0.000 0.910 388 Q HN 0.546 nan 8.270 nan 0.000 0.465 389 Q N -0.352 119.457 119.800 0.015 0.000 2.488 389 Q HA 0.087 4.428 4.340 0.001 0.000 0.211 389 Q C 1.433 177.469 176.000 0.060 0.000 0.967 389 Q CA 0.702 56.526 55.803 0.035 0.000 0.926 389 Q CB 0.113 28.895 28.738 0.073 0.000 0.992 389 Q HN 0.301 nan 8.270 nan 0.000 0.506 390 A N 0.399 123.242 122.820 0.038 0.000 2.238 390 A HA -0.090 4.231 4.320 0.001 0.000 0.208 390 A C 1.766 179.353 177.584 0.005 0.000 1.177 390 A CA 0.444 52.506 52.037 0.042 0.000 0.804 390 A CB 0.048 19.063 19.000 0.025 0.000 0.823 390 A HN 0.297 nan 8.150 nan 0.000 0.482 391 Q N -0.806 118.977 119.800 -0.028 0.000 2.396 391 Q HA 0.064 4.405 4.340 0.001 0.000 0.209 391 Q C 1.533 177.473 176.000 -0.101 0.000 0.906 391 Q CA 0.242 56.016 55.803 -0.050 0.000 0.927 391 Q CB 0.149 28.863 28.738 -0.041 0.000 1.069 391 Q HN 0.326 nan 8.270 nan 0.000 0.523 392 K N -0.085 120.209 120.400 -0.177 0.000 2.155 392 K HA -0.037 4.283 4.320 0.001 0.000 0.203 392 K C 0.215 176.547 176.600 -0.447 0.000 1.052 392 K CA 0.852 56.933 56.287 -0.342 0.000 0.948 392 K CB 0.250 32.455 32.500 -0.491 0.000 0.728 392 K HN 0.313 nan 8.250 nan 0.000 0.448 393 H N 0.757 119.792 119.070 -0.059 0.000 2.421 393 H HA 0.136 4.693 4.556 0.001 0.000 0.241 393 H C 0.935 176.192 175.328 -0.119 0.000 1.428 393 H CA 0.065 56.054 56.048 -0.098 0.000 1.136 393 H CB 0.101 29.806 29.762 -0.095 0.000 1.612 393 H HN 0.138 nan 8.280 nan 0.000 0.537 394 T N -2.301 112.228 114.554 -0.041 0.000 3.014 394 T HA -0.078 4.273 4.350 0.001 0.000 0.263 394 T C 1.544 176.202 174.700 -0.071 0.000 1.078 394 T CA 0.463 62.535 62.100 -0.046 0.000 1.135 394 T CB 0.325 69.168 68.868 -0.041 0.000 0.895 394 T HN 0.194 nan 8.240 nan 0.000 0.480 395 E N 1.419 121.560 120.200 -0.099 0.000 2.153 395 E HA 0.002 4.352 4.350 0.001 0.000 0.194 395 E C 2.003 178.445 176.600 -0.262 0.000 0.988 395 E CA 0.891 57.219 56.400 -0.119 0.000 0.811 395 E CB -0.485 29.165 29.700 -0.083 0.000 0.746 395 E HN 0.525 nan 8.360 nan 0.000 0.466 396 M N 0.172 119.490 119.600 -0.470 0.000 2.296 396 M HA -0.089 4.392 4.480 0.001 0.000 0.265 396 M C 1.413 177.636 176.300 -0.127 0.000 1.064 396 M CA 1.413 56.383 55.300 -0.549 0.000 1.109 396 M CB 0.122 32.476 32.600 -0.410 0.000 1.396 396 M HN 0.109 nan 8.290 nan 0.000 0.430 397 I N -1.414 119.107 120.570 -0.082 0.000 2.852 397 I HA -0.125 4.046 4.170 0.001 0.000 0.264 397 I C 1.953 178.065 176.117 -0.008 0.000 1.179 397 I CA 0.678 61.962 61.300 -0.026 0.000 1.480 397 I CB -0.846 37.142 38.000 -0.020 0.000 1.111 397 I HN 0.200 nan 8.210 nan 0.000 0.441 398 T N 0.832 115.380 114.554 -0.010 0.000 2.684 398 T HA -0.165 4.186 4.350 0.001 0.000 0.267 398 T C 1.961 176.679 174.700 0.029 0.000 1.036 398 T CA 2.248 64.354 62.100 0.010 0.000 1.148 398 T CB -0.300 68.576 68.868 0.014 0.000 0.863 398 T HN 0.339 nan 8.240 nan 0.000 0.436 399 T N 1.978 116.570 114.554 0.064 0.000 2.821 399 T HA 0.109 4.460 4.350 0.001 0.000 0.267 399 T C 1.938 176.658 174.700 0.034 0.000 1.046 399 T CA 0.675 62.824 62.100 0.081 0.000 1.139 399 T CB -0.321 68.680 68.868 0.222 0.000 0.871 399 T HN 0.223 nan 8.240 nan 0.000 0.454 400 L N 0.390 121.634 121.223 0.034 0.000 2.201 400 L HA 0.001 4.341 4.340 0.001 0.000 0.212 400 L C 2.583 179.459 176.870 0.010 0.000 1.105 400 L CA 1.119 55.969 54.840 0.017 0.000 0.775 400 L CB -0.238 41.830 42.059 0.016 0.000 0.913 400 L HN 0.177 nan 8.230 nan 0.000 0.440 401 K N 0.443 120.850 120.400 0.011 0.000 2.044 401 K HA -0.174 4.147 4.320 0.001 0.000 0.204 401 K C 2.207 178.815 176.600 0.014 0.000 1.045 401 K CA 0.836 57.131 56.287 0.013 0.000 0.951 401 K CB 0.023 32.530 32.500 0.012 0.000 0.738 401 K HN -0.017 nan 8.250 nan 0.000 0.443 402 K N 1.574 121.980 120.400 0.010 0.000 2.228 402 K HA -0.162 4.159 4.320 0.001 0.000 0.205 402 K C 1.661 178.262 176.600 0.001 0.000 1.045 402 K CA 1.737 58.028 56.287 0.007 0.000 0.931 402 K CB -0.245 32.254 32.500 -0.001 0.000 0.727 402 K HN 0.485 nan 8.250 nan 0.000 0.458 403 I N -2.886 117.672 120.570 -0.021 0.000 3.904 403 I HA 0.095 4.265 4.170 0.001 0.000 0.333 403 I C 1.059 177.207 176.117 0.052 0.000 1.361 403 I CA -0.337 60.935 61.300 -0.047 0.000 1.116 403 I CB 0.179 38.069 38.000 -0.183 0.000 1.028 403 I HN -0.076 nan 8.210 nan 0.000 0.398 404 R N 1.423 121.957 120.500 0.058 0.000 2.119 404 R HA 0.144 4.484 4.340 0.001 0.000 0.222 404 R C 1.255 177.615 176.300 0.100 0.000 1.088 404 R CA 0.739 56.883 56.100 0.072 0.000 0.984 404 R CB -0.150 30.177 30.300 0.046 0.000 0.884 404 R HN 0.338 nan 8.270 nan 0.000 0.447 405 R N 0.565 121.128 120.500 0.105 0.000 3.081 405 R HA 0.076 4.416 4.340 0.001 0.000 0.280 405 R C -0.763 175.643 176.300 0.177 0.000 1.372 405 R CA -0.206 55.957 56.100 0.106 0.000 1.242 405 R CB -0.022 30.322 30.300 0.074 0.000 1.316 405 R HN -0.009 nan 8.270 nan 0.000 0.585 406 F N 1.902 121.855 119.950 0.005 0.000 2.384 406 F HA 0.213 4.741 4.527 0.001 0.000 0.359 406 F C 0.891 176.693 175.800 0.003 0.000 1.143 406 F CA -1.222 56.780 58.000 0.004 0.000 1.216 406 F CB 0.590 39.593 39.000 0.004 0.000 1.512 406 F HN -0.187 nan 8.300 nan 0.000 0.573 407 K N 2.693 122.983 120.400 -0.182 0.000 2.280 407 K HA -0.080 4.240 4.320 0.001 0.000 0.202 407 K C 2.088 178.496 176.600 -0.321 0.000 1.047 407 K CA 0.835 57.007 56.287 -0.191 0.000 0.942 407 K CB -0.402 32.023 32.500 -0.125 0.000 0.739 407 K HN 0.475 nan 8.250 nan 0.000 0.457 408 V N 0.855 120.368 119.914 -0.667 0.000 2.233 408 V HA -0.159 3.962 4.120 0.001 0.000 0.247 408 V C 1.358 177.247 176.094 -0.341 0.000 1.050 408 V CA 1.402 63.344 62.300 -0.596 0.000 1.010 408 V CB -0.212 31.054 31.823 -0.928 0.000 0.637 408 V HN 0.227 nan 8.190 nan 0.000 0.444 409 S N -1.021 114.502 115.700 -0.295 0.000 2.437 409 S HA 0.261 4.732 4.470 0.001 0.000 0.305 409 S C 0.668 175.273 174.600 0.009 0.000 1.109 409 S CA -0.747 57.432 58.200 -0.035 0.000 1.099 409 S CB 1.510 64.783 63.200 0.122 0.000 1.004 409 S HN 0.349 nan 8.310 nan 0.000 0.475 410 Q N 3.287 123.088 119.800 0.002 0.000 2.212 410 Q HA 0.027 4.368 4.340 0.001 0.000 0.199 410 Q C 1.960 177.980 176.000 0.034 0.000 0.950 410 Q CA 0.874 56.685 55.803 0.013 0.000 0.863 410 Q CB -0.313 28.424 28.738 -0.002 0.000 0.944 410 Q HN 0.647 nan 8.270 nan 0.000 0.465 411 V N 1.055 120.991 119.914 0.037 0.000 2.871 411 V HA -0.121 4.000 4.120 0.001 0.000 0.256 411 V C 2.128 178.255 176.094 0.055 0.000 1.082 411 V CA 0.978 63.301 62.300 0.039 0.000 1.105 411 V CB -0.354 31.488 31.823 0.031 0.000 0.713 411 V HN 0.239 nan 8.190 nan 0.000 0.473 412 I N -1.163 119.460 120.570 0.089 0.000 2.500 412 I HA -0.057 4.114 4.170 0.001 0.000 0.252 412 I C 1.518 177.699 176.117 0.106 0.000 1.142 412 I CA 0.644 62.009 61.300 0.109 0.000 1.451 412 I CB -0.015 38.099 38.000 0.190 0.000 1.093 412 I HN 0.281 nan 8.210 nan 0.000 0.430 413 M N 0.000 119.669 119.600 0.115 0.000 2.572 413 M HA 0.000 4.481 4.480 0.001 0.000 0.227 413 M CA 0.000 55.356 55.300 0.093 0.000 0.988 413 M CB 0.000 32.647 32.600 0.079 0.000 1.302 413 M HN 0.000 nan 8.290 nan 0.000 0.411