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_K DATA FIRST_RESID 347 DATA SEQUENCE SMDSRLQRIH AEIKNSLKID NLDVNRCIEA LDELAXXXXX XXXXXXXXEM DATA SEQUENCE ITTLKKIRRF KVSQVIMEKS TMLYNKFKNM 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 0.000 174.605 174.600 0.008 0.000 1.055 347 S CA 0.000 58.204 58.200 0.006 0.000 1.107 347 S CB 0.000 63.203 63.200 0.006 0.000 0.593 348 M N 2.831 122.436 119.600 0.009 0.000 2.346 348 M HA 0.055 4.535 4.480 0.000 0.000 0.263 348 M C 1.041 177.347 176.300 0.010 0.000 1.064 348 M CA 2.683 57.990 55.300 0.012 0.000 1.083 348 M CB -0.757 31.851 32.600 0.013 0.000 1.399 348 M HN 0.489 nan 8.290 nan 0.000 0.435 349 D N -0.877 119.527 120.400 0.006 0.000 2.183 349 D HA -0.078 4.562 4.640 0.000 0.000 0.203 349 D C 1.878 178.180 176.300 0.003 0.000 0.969 349 D CA 1.521 55.522 54.000 0.001 0.000 0.842 349 D CB 0.023 40.822 40.800 -0.002 0.000 0.957 349 D HN 0.595 nan 8.370 nan 0.000 0.484 350 S N -1.072 114.632 115.700 0.007 0.000 2.503 350 S HA 0.056 4.526 4.470 0.000 0.000 0.217 350 S C 1.941 176.551 174.600 0.015 0.000 0.999 350 S CA -0.220 57.986 58.200 0.010 0.000 0.914 350 S CB 0.085 63.290 63.200 0.009 0.000 0.782 350 S HN 0.143 nan 8.310 nan 0.000 0.520 351 R N 1.052 121.562 120.500 0.016 0.000 2.062 351 R HA 0.130 4.470 4.340 0.000 0.000 0.231 351 R C 2.114 178.431 176.300 0.028 0.000 1.136 351 R CA 1.415 57.528 56.100 0.021 0.000 0.948 351 R CB -0.500 29.813 30.300 0.021 0.000 0.845 351 R HN 0.438 nan 8.270 nan 0.000 0.430 352 L N 0.609 121.847 121.223 0.025 0.000 2.093 352 L HA -0.157 4.183 4.340 0.000 0.000 0.208 352 L C 2.749 179.643 176.870 0.039 0.000 1.085 352 L CA 1.330 56.186 54.840 0.028 0.000 0.755 352 L CB -0.380 41.682 42.059 0.005 0.000 0.904 352 L HN 0.363 nan 8.230 nan 0.000 0.435 353 Q N -0.073 119.746 119.800 0.031 0.000 2.297 353 Q HA -0.234 4.106 4.340 0.000 0.000 0.208 353 Q C 2.277 178.324 176.000 0.077 0.000 0.981 353 Q CA 1.337 57.172 55.803 0.053 0.000 0.876 353 Q CB 0.121 28.876 28.738 0.029 0.000 0.921 353 Q HN 0.338 nan 8.270 nan 0.000 0.446 354 R N -0.349 120.183 120.500 0.053 0.000 2.225 354 R HA 0.094 4.434 4.340 0.000 0.000 0.194 354 R C 1.766 178.088 176.300 0.036 0.000 0.957 354 R CA 0.199 56.321 56.100 0.036 0.000 1.042 354 R CB 0.183 30.496 30.300 0.022 0.000 1.004 354 R HN 0.291 nan 8.270 nan 0.000 0.509 355 I N 0.439 121.041 120.570 0.053 0.000 2.676 355 I HA -0.198 3.972 4.170 0.000 0.000 0.259 355 I C 2.424 178.590 176.117 0.082 0.000 1.194 355 I CA 0.945 62.278 61.300 0.056 0.000 1.473 355 I CB -0.406 37.631 38.000 0.062 0.000 1.096 355 I HN 0.331 nan 8.210 nan 0.000 0.443 356 H N 1.340 120.404 119.070 -0.011 0.000 2.343 356 H HA -0.065 4.492 4.556 0.000 0.000 0.303 356 H C 2.308 177.623 175.328 -0.022 0.000 1.068 356 H CA 1.321 57.357 56.048 -0.021 0.000 1.359 356 H CB 0.358 30.102 29.762 -0.030 0.000 1.402 356 H HN 0.292 nan 8.280 nan 0.000 0.515 357 A N 1.045 123.805 122.820 -0.100 0.000 1.978 357 A HA -0.176 4.144 4.320 0.000 0.000 0.220 357 A C 2.224 179.737 177.584 -0.117 0.000 1.170 357 A CA 1.690 53.635 52.037 -0.153 0.000 0.636 357 A CB -0.440 18.523 19.000 -0.061 0.000 0.810 357 A HN 0.606 nan 8.150 nan 0.000 0.448 358 E N -0.407 119.755 120.200 -0.064 0.000 2.072 358 E HA -0.111 4.239 4.350 0.000 0.000 0.191 358 E C 1.832 178.395 176.600 -0.061 0.000 0.985 358 E CA 1.099 57.471 56.400 -0.046 0.000 0.801 358 E CB -0.238 29.453 29.700 -0.016 0.000 0.750 358 E HN 0.725 nan 8.360 nan 0.000 0.452 359 I N 1.023 121.551 120.570 -0.070 0.000 2.226 359 I HA -0.299 3.871 4.170 0.000 0.000 0.245 359 I C 2.225 178.266 176.117 -0.128 0.000 1.100 359 I CA 1.240 62.494 61.300 -0.076 0.000 1.374 359 I CB -0.174 37.805 38.000 -0.035 0.000 1.057 359 I HN 0.012 nan 8.210 nan 0.000 0.413 360 K N 0.732 121.017 120.400 -0.191 0.000 1.980 360 K HA -0.099 4.221 4.320 0.000 0.000 0.208 360 K C 1.887 178.411 176.600 -0.128 0.000 1.043 360 K CA 1.500 57.672 56.287 -0.191 0.000 0.938 360 K CB -0.230 32.109 32.500 -0.269 0.000 0.724 360 K HN 0.161 nan 8.250 nan 0.000 0.438 361 N N 0.738 119.372 118.700 -0.109 0.000 2.258 361 N HA -0.151 4.589 4.740 0.000 0.000 0.187 361 N C 1.545 177.024 175.510 -0.052 0.000 1.012 361 N CA 1.654 54.662 53.050 -0.070 0.000 0.870 361 N CB -0.333 38.120 38.487 -0.056 0.000 0.977 361 N HN 0.236 nan 8.380 nan 0.000 0.434 362 S N -0.908 114.759 115.700 -0.056 0.000 2.593 362 S HA 0.159 4.629 4.470 0.000 0.000 0.217 362 S C 1.314 175.893 174.600 -0.035 0.000 0.966 362 S CA 0.034 58.213 58.200 -0.035 0.000 0.914 362 S CB -0.030 63.153 63.200 -0.029 0.000 0.776 362 S HN 0.224 nan 8.310 nan 0.000 0.523 363 L N 0.241 121.424 121.223 -0.066 0.000 2.906 363 L HA 0.330 4.670 4.340 0.000 0.000 0.255 363 L C 0.021 176.868 176.870 -0.038 0.000 1.166 363 L CA -0.397 54.396 54.840 -0.078 0.000 0.977 363 L CB 0.221 42.155 42.059 -0.208 0.000 1.313 363 L HN 0.022 nan 8.230 nan 0.000 0.549 364 K N 0.604 120.987 120.400 -0.028 0.000 2.397 364 K HA 0.064 4.384 4.320 0.000 0.000 0.265 364 K C 1.189 177.797 176.600 0.015 0.000 0.982 364 K CA 0.251 56.531 56.287 -0.012 0.000 0.931 364 K CB 1.225 33.716 32.500 -0.015 0.000 0.943 364 K HN 0.027 nan 8.250 nan 0.000 0.501 365 I N 0.961 121.543 120.570 0.020 0.000 2.333 365 I HA -0.210 3.960 4.170 0.000 0.000 0.246 365 I C 1.408 177.540 176.117 0.025 0.000 1.106 365 I CA 0.997 62.317 61.300 0.034 0.000 1.411 365 I CB -0.157 37.862 38.000 0.032 0.000 1.082 365 I HN 0.587 nan 8.210 nan 0.000 0.420 366 D N 0.005 120.414 120.400 0.015 0.000 2.332 366 D HA -0.122 4.518 4.640 0.000 0.000 0.244 366 D C 0.322 176.629 176.300 0.011 0.000 1.136 366 D CA 0.487 54.494 54.000 0.012 0.000 0.884 366 D CB -0.357 40.447 40.800 0.007 0.000 0.906 366 D HN 0.251 nan 8.370 nan 0.000 0.520 367 N N -0.085 118.625 118.700 0.016 0.000 2.471 367 N HA 0.057 4.797 4.740 0.000 0.000 0.253 367 N C -1.045 174.478 175.510 0.022 0.000 1.451 367 N CA -0.307 52.751 53.050 0.014 0.000 1.068 367 N CB -0.259 38.232 38.487 0.005 0.000 1.396 367 N HN 0.067 nan 8.380 nan 0.000 0.524 368 L N 1.096 122.342 121.223 0.037 0.000 2.617 368 L HA 0.110 4.450 4.340 0.000 0.000 0.282 368 L C 0.016 176.920 176.870 0.056 0.000 1.174 368 L CA 0.308 55.185 54.840 0.062 0.000 1.016 368 L CB 0.056 42.169 42.059 0.091 0.000 1.337 368 L HN 0.159 nan 8.230 nan 0.000 0.460 369 D N 2.748 123.174 120.400 0.044 0.000 2.518 369 D HA 0.087 4.727 4.640 0.000 0.000 0.230 369 D C 1.152 177.481 176.300 0.048 0.000 1.138 369 D CA -0.362 53.660 54.000 0.036 0.000 0.964 369 D CB 1.035 41.847 40.800 0.019 0.000 1.011 369 D HN 0.311 nan 8.370 nan 0.000 0.517 370 V N 1.139 121.095 119.914 0.070 0.000 3.078 370 V HA -0.085 4.035 4.120 0.000 0.000 0.265 370 V C 1.396 177.526 176.094 0.060 0.000 1.122 370 V CA 0.970 63.325 62.300 0.091 0.000 1.141 370 V CB -0.509 31.380 31.823 0.110 0.000 0.735 370 V HN 0.199 nan 8.190 nan 0.000 0.498 371 N N 0.832 119.556 118.700 0.041 0.000 2.409 371 N HA 0.051 4.791 4.740 0.000 0.000 0.174 371 N C 1.879 177.404 175.510 0.024 0.000 1.037 371 N CA 0.924 53.992 53.050 0.031 0.000 0.898 371 N CB -0.338 38.163 38.487 0.024 0.000 1.010 371 N HN 0.533 nan 8.380 nan 0.000 0.445 372 R N -0.268 120.244 120.500 0.020 0.000 2.275 372 R HA 0.098 4.438 4.340 0.000 0.000 0.199 372 R C 1.697 178.003 176.300 0.010 0.000 0.989 372 R CA 0.390 56.498 56.100 0.013 0.000 1.016 372 R CB -0.274 30.030 30.300 0.007 0.000 0.918 372 R HN 0.219 nan 8.270 nan 0.000 0.473 373 C N -0.168 119.141 119.300 0.015 0.000 2.519 373 C HA 0.203 4.663 4.460 0.000 0.000 0.281 373 C C 2.327 177.330 174.990 0.022 0.000 1.331 373 C CA 0.016 59.039 59.018 0.008 0.000 1.725 373 C CB -0.546 27.195 27.740 0.002 0.000 2.079 373 C HN 0.530 nan 8.230 nan 0.000 0.496 374 I N 0.978 121.567 120.570 0.032 0.000 2.493 374 I HA -0.142 4.028 4.170 0.000 0.000 0.254 374 I C 2.578 178.713 176.117 0.029 0.000 1.160 374 I CA 1.676 62.997 61.300 0.036 0.000 1.445 374 I CB -0.694 37.329 38.000 0.039 0.000 1.086 374 I HN 0.526 nan 8.210 nan 0.000 0.433 375 E N 1.548 121.762 120.200 0.024 0.000 2.274 375 E HA -0.148 4.202 4.350 0.000 0.000 0.194 375 E C 2.011 178.624 176.600 0.022 0.000 0.996 375 E CA 1.009 57.422 56.400 0.021 0.000 0.840 375 E CB 0.174 29.884 29.700 0.017 0.000 0.772 375 E HN 0.499 nan 8.360 nan 0.000 0.491 376 A N 0.224 123.058 122.820 0.022 0.000 2.197 376 A HA 0.186 4.506 4.320 0.000 0.000 0.210 376 A C 1.844 179.450 177.584 0.038 0.000 1.180 376 A CA -0.235 51.817 52.037 0.025 0.000 0.846 376 A CB 0.070 19.080 19.000 0.017 0.000 0.884 376 A HN 0.236 nan 8.150 nan 0.000 0.487 377 L N -0.461 120.786 121.223 0.039 0.000 2.492 377 L HA -0.026 4.314 4.340 0.000 0.000 0.223 377 L C 1.241 178.141 176.870 0.049 0.000 1.132 377 L CA 0.558 55.429 54.840 0.052 0.000 0.850 377 L CB -0.120 41.970 42.059 0.051 0.000 0.966 377 L HN 0.248 nan 8.230 nan 0.000 0.454 378 D N -0.240 120.183 120.400 0.039 0.000 2.201 378 D HA -0.133 4.507 4.640 0.000 0.000 0.209 378 D C 1.659 177.978 176.300 0.032 0.000 0.961 378 D CA 0.665 54.685 54.000 0.032 0.000 0.861 378 D CB 0.151 40.967 40.800 0.026 0.000 0.997 378 D HN 0.175 nan 8.370 nan 0.000 0.486 379 E N 0.033 120.252 120.200 0.032 0.000 2.482 379 E HA -0.074 4.276 4.350 0.000 0.000 0.200 379 E C 0.079 176.705 176.600 0.044 0.000 1.147 379 E CA 0.038 56.457 56.400 0.033 0.000 0.912 379 E CB -0.034 29.683 29.700 0.029 0.000 0.938 379 E HN 0.016 nan 8.360 nan 0.000 0.519 380 L N -0.163 121.092 121.223 0.053 0.000 3.313 380 L HA 0.425 4.765 4.340 0.000 0.000 0.320 380 L C -0.722 176.184 176.870 0.059 0.000 1.304 380 L CA -0.089 54.796 54.840 0.075 0.000 0.920 380 L CB 0.994 43.117 42.059 0.107 0.000 1.357 380 L HN 0.078 nan 8.230 nan 0.000 0.602 396 M N 1.150 120.388 119.600 -0.603 0.000 2.374 396 M HA 0.056 4.536 4.480 0.000 0.000 0.264 396 M C 1.187 177.342 176.300 -0.242 0.000 1.067 396 M CA 1.536 56.427 55.300 -0.682 0.000 1.103 396 M CB 0.145 32.408 32.600 -0.562 0.000 1.402 396 M HN 0.141 nan 8.290 nan 0.000 0.444 397 I N -1.355 119.079 120.570 -0.227 0.000 2.852 397 I HA -0.122 4.048 4.170 0.000 0.000 0.264 397 I C 1.928 178.074 176.117 0.049 0.000 1.179 397 I CA 0.659 61.897 61.300 -0.103 0.000 1.480 397 I CB -0.837 37.034 38.000 -0.214 0.000 1.111 397 I HN 0.200 nan 8.210 nan 0.000 0.441 398 T N 0.849 115.403 114.554 -0.000 0.000 2.684 398 T HA -0.162 4.188 4.350 0.000 0.000 0.267 398 T C 1.967 176.695 174.700 0.047 0.000 1.036 398 T CA 2.240 64.360 62.100 0.033 0.000 1.148 398 T CB -0.302 68.573 68.868 0.011 0.000 0.863 398 T HN 0.343 nan 8.240 nan 0.000 0.436 399 T N 2.052 116.648 114.554 0.070 0.000 2.821 399 T HA 0.101 4.451 4.350 0.000 0.000 0.267 399 T C 1.949 176.682 174.700 0.054 0.000 1.046 399 T CA 0.699 62.851 62.100 0.087 0.000 1.139 399 T CB -0.345 68.658 68.868 0.224 0.000 0.871 399 T HN 0.226 nan 8.240 nan 0.000 0.454 400 L N 0.430 121.704 121.223 0.086 0.000 2.201 400 L HA -0.015 4.325 4.340 0.000 0.000 0.212 400 L C 2.591 179.503 176.870 0.069 0.000 1.105 400 L CA 1.137 56.044 54.840 0.113 0.000 0.775 400 L CB -0.262 41.911 42.059 0.190 0.000 0.913 400 L HN 0.184 nan 8.230 nan 0.000 0.440 401 K N 0.494 120.910 120.400 0.027 0.000 2.044 401 K HA -0.176 4.144 4.320 0.000 0.000 0.204 401 K C 2.207 178.740 176.600 -0.112 0.000 1.045 401 K CA 0.858 57.033 56.287 -0.186 0.000 0.951 401 K CB 0.013 32.402 32.500 -0.184 0.000 0.738 401 K HN -0.014 nan 8.250 nan 0.000 0.443 402 K N 1.586 121.957 120.400 -0.049 0.000 2.293 402 K HA -0.160 4.160 4.320 0.000 0.000 0.204 402 K C 1.650 178.225 176.600 -0.041 0.000 1.045 402 K CA 1.705 57.970 56.287 -0.038 0.000 0.933 402 K CB -0.246 32.239 32.500 -0.024 0.000 0.736 402 K HN 0.489 nan 8.250 nan 0.000 0.463 403 I N -2.935 117.601 120.570 -0.058 0.000 3.904 403 I HA 0.096 4.266 4.170 0.000 0.000 0.333 403 I C 1.061 177.190 176.117 0.020 0.000 1.361 403 I CA -0.360 60.895 61.300 -0.074 0.000 1.116 403 I CB 0.188 38.073 38.000 -0.191 0.000 1.028 403 I HN -0.079 nan 8.210 nan 0.000 0.398 404 R N 1.429 121.927 120.500 -0.002 0.000 2.093 404 R HA 0.142 4.482 4.340 0.000 0.000 0.224 404 R C 1.254 177.586 176.300 0.053 0.000 1.101 404 R CA 0.755 56.861 56.100 0.010 0.000 0.979 404 R CB -0.157 30.099 30.300 -0.073 0.000 0.877 404 R HN 0.334 nan 8.270 nan 0.000 0.441 405 R N 0.570 121.103 120.500 0.055 0.000 3.541 405 R HA 0.076 4.416 4.340 0.000 0.000 0.277 405 R C -0.768 175.623 176.300 0.152 0.000 1.539 405 R CA -0.208 55.933 56.100 0.068 0.000 1.338 405 R CB -0.022 30.299 30.300 0.034 0.000 1.343 405 R HN -0.009 nan 8.270 nan 0.000 0.623 406 F N 1.866 121.806 119.950 -0.016 0.000 2.384 406 F HA 0.215 4.741 4.527 -0.000 0.000 0.359 406 F C 0.882 176.677 175.800 -0.007 0.000 1.143 406 F CA -1.222 56.772 58.000 -0.010 0.000 1.216 406 F CB 0.593 39.590 39.000 -0.006 0.000 1.512 406 F HN -0.187 nan 8.300 nan 0.000 0.573 407 K N 2.675 122.961 120.400 -0.190 0.000 2.280 407 K HA -0.078 4.242 4.320 0.000 0.000 0.202 407 K C 2.079 178.485 176.600 -0.322 0.000 1.047 407 K CA 0.808 56.977 56.287 -0.197 0.000 0.942 407 K CB -0.384 32.037 32.500 -0.132 0.000 0.739 407 K HN 0.474 nan 8.250 nan 0.000 0.457 408 V N 0.814 120.327 119.914 -0.668 0.000 2.233 408 V HA -0.154 3.966 4.120 0.000 0.000 0.247 408 V C 1.345 177.235 176.094 -0.340 0.000 1.050 408 V CA 1.368 63.309 62.300 -0.599 0.000 1.010 408 V CB -0.200 31.059 31.823 -0.940 0.000 0.637 408 V HN 0.220 nan 8.190 nan 0.000 0.444 409 S N -0.970 114.553 115.700 -0.294 0.000 2.437 409 S HA 0.256 4.726 4.470 0.000 0.000 0.305 409 S C 0.687 175.293 174.600 0.011 0.000 1.109 409 S CA -0.740 57.440 58.200 -0.033 0.000 1.099 409 S CB 1.481 64.757 63.200 0.126 0.000 1.004 409 S HN 0.350 nan 8.310 nan 0.000 0.475 410 Q N 3.295 123.097 119.800 0.004 0.000 2.212 410 Q HA 0.023 4.363 4.340 0.000 0.000 0.199 410 Q C 1.965 177.988 176.000 0.038 0.000 0.950 410 Q CA 0.884 56.696 55.803 0.015 0.000 0.863 410 Q CB -0.318 28.420 28.738 0.000 0.000 0.944 410 Q HN 0.649 nan 8.270 nan 0.000 0.465 411 V N 1.045 120.985 119.914 0.043 0.000 2.871 411 V HA -0.122 3.998 4.120 0.000 0.000 0.256 411 V C 2.129 178.263 176.094 0.067 0.000 1.082 411 V CA 0.980 63.309 62.300 0.048 0.000 1.105 411 V CB -0.357 31.490 31.823 0.040 0.000 0.713 411 V HN 0.238 nan 8.190 nan 0.000 0.473 412 I N -0.842 119.788 120.570 0.100 0.000 2.584 412 I HA -0.160 4.010 4.170 0.000 0.000 0.255 412 I C 2.356 178.545 176.117 0.120 0.000 1.145 412 I CA 1.248 62.622 61.300 0.123 0.000 1.462 412 I CB -0.124 37.997 38.000 0.201 0.000 1.102 412 I HN 0.272 nan 8.210 nan 0.000 0.433 413 M N 0.093 119.766 119.600 0.122 0.000 2.175 413 M HA -0.217 4.263 4.480 0.000 0.000 0.264 413 M C 2.178 178.517 176.300 0.065 0.000 1.063 413 M CA 1.728 57.085 55.300 0.096 0.000 1.119 413 M CB -0.271 32.374 32.600 0.076 0.000 1.377 413 M HN 0.190 nan 8.290 nan 0.000 0.415 414 E N 0.746 120.981 120.200 0.058 0.000 2.016 414 E HA -0.158 4.192 4.350 0.000 0.000 0.190 414 E C 1.703 178.335 176.600 0.054 0.000 0.985 414 E CA 1.095 57.523 56.400 0.048 0.000 0.802 414 E CB 0.178 29.901 29.700 0.039 0.000 0.762 414 E HN 0.368 nan 8.360 nan 0.000 0.448 415 K N 0.332 120.766 120.400 0.057 0.000 2.362 415 K HA -0.066 4.254 4.320 0.000 0.000 0.200 415 K C 2.253 178.900 176.600 0.079 0.000 1.046 415 K CA 1.054 57.377 56.287 0.060 0.000 0.952 415 K CB 0.052 32.584 32.500 0.053 0.000 0.753 415 K HN 0.126 nan 8.250 nan 0.000 0.466 416 S N 0.019 115.768 115.700 0.081 0.000 2.406 416 S HA -0.060 4.410 4.470 0.000 0.000 0.224 416 S C 1.989 176.663 174.600 0.124 0.000 1.030 416 S CA 1.021 59.279 58.200 0.096 0.000 0.958 416 S CB -0.201 63.039 63.200 0.066 0.000 0.811 416 S HN 0.074 nan 8.310 nan 0.000 0.489 417 T N 2.278 116.888 114.554 0.094 0.000 2.942 417 T HA 0.139 4.489 4.350 0.000 0.000 0.265 417 T C 1.719 176.511 174.700 0.152 0.000 1.062 417 T CA 1.195 63.361 62.100 0.109 0.000 1.139 417 T CB -0.348 68.553 68.868 0.055 0.000 0.883 417 T HN 0.398 nan 8.240 nan 0.000 0.468 418 M N 0.751 120.414 119.600 0.105 0.000 2.067 418 M HA -0.089 4.391 4.480 0.000 0.000 0.260 418 M C 1.749 178.096 176.300 0.078 0.000 1.069 418 M CA 1.664 57.010 55.300 0.077 0.000 1.117 418 M CB -0.266 32.362 32.600 0.047 0.000 1.334 418 M HN 0.150 nan 8.290 nan 0.000 0.407 419 L N -0.377 120.912 121.223 0.110 0.000 2.265 419 L HA -0.199 4.141 4.340 0.000 0.000 0.215 419 L C 2.193 179.209 176.870 0.243 0.000 1.117 419 L CA 1.664 56.580 54.840 0.127 0.000 0.782 419 L CB -1.366 40.816 42.059 0.205 0.000 0.914 419 L HN 0.406 nan 8.230 nan 0.000 0.441 420 Y N 0.197 120.589 120.300 0.153 0.000 2.263 420 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 420 Y C 2.290 178.264 175.900 0.123 0.000 1.130 420 Y CA 1.313 59.523 58.100 0.182 0.000 1.179 420 Y CB 0.071 38.596 38.460 0.110 0.000 0.998 420 Y HN 0.266 nan 8.280 nan 0.000 0.532 421 N N 0.395 119.192 118.700 0.161 0.000 2.396 421 N HA -0.148 4.592 4.740 0.000 0.000 0.180 421 N C 1.663 177.133 175.510 -0.066 0.000 1.028 421 N CA 0.930 54.012 53.050 0.053 0.000 0.893 421 N CB -0.290 38.237 38.487 0.067 0.000 0.967 421 N HN 0.378 nan 8.380 nan 0.000 0.440 422 K N -0.010 120.298 120.400 -0.154 0.000 2.211 422 K HA -0.014 4.306 4.320 0.000 0.000 0.203 422 K C -0.001 176.325 176.600 -0.457 0.000 1.050 422 K CA 0.773 56.849 56.287 -0.351 0.000 0.945 422 K CB -0.000 32.181 32.500 -0.531 0.000 0.732 422 K HN 0.043 nan 8.250 nan 0.000 0.451 423 F N 0.632 120.495 119.950 -0.146 0.000 2.798 423 F HA 0.242 4.769 4.527 -0.000 0.000 0.291 423 F C 1.038 176.695 175.800 -0.237 0.000 1.174 423 F CA 0.041 57.925 58.000 -0.194 0.000 1.392 423 F CB 0.608 39.467 39.000 -0.236 0.000 0.966 423 F HN -0.114 nan 8.300 nan 0.000 0.509 424 K N -1.036 119.323 120.400 -0.068 0.000 2.590 424 K HA 0.169 4.489 4.320 0.000 0.000 0.218 424 K C 0.853 177.433 176.600 -0.034 0.000 1.536 424 K CA 0.143 56.394 56.287 -0.059 0.000 1.013 424 K CB 0.534 32.990 32.500 -0.073 0.000 1.265 424 K HN 0.028 nan 8.250 nan 0.000 0.603 425 N N 0.447 119.120 118.700 -0.044 0.000 2.332 425 N HA 0.072 4.812 4.740 0.000 0.000 0.190 425 N C 0.786 176.270 175.510 -0.044 0.000 1.117 425 N CA -0.015 53.014 53.050 -0.036 0.000 0.883 425 N CB 0.505 38.973 38.487 -0.033 0.000 1.089 425 N HN 0.123 nan 8.380 nan 0.000 0.480 426 M N 0.000 119.560 119.600 -0.067 0.000 2.572 426 M HA 0.000 4.480 4.480 0.000 0.000 0.227 426 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 426 M CB 0.000 32.528 32.600 -0.121 0.000 1.302 426 M HN 0.000 nan 8.290 nan 0.000 0.411