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 2pls_1_H DATA FIRST_RESID 344 DATA SEQUENCE NAVQREDGSW LLDGLIAVPE LKDTLGLRAV PEEEKGVYHT LSGXIXWLLG DATA SEQUENCE RLPQTGDITF WENWRLEVID XDSKRIDKVL ATKID 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 344 N HA 0.000 nan 4.740 nan 0.000 0.220 344 N C 0.000 175.524 175.510 0.023 0.000 1.280 344 N CA 0.000 53.054 53.050 0.007 0.000 0.885 344 N CB 0.000 38.498 38.487 0.019 0.000 1.341 345 A N 1.155 124.020 122.820 0.074 0.000 2.429 345 A HA 0.591 4.911 4.320 -0.000 0.000 0.289 345 A C -1.205 176.575 177.584 0.326 0.000 1.043 345 A CA -0.611 51.535 52.037 0.182 0.000 0.722 345 A CB 0.995 20.023 19.000 0.047 0.000 1.243 345 A HN 0.709 nan 8.150 nan 0.000 0.415 346 V N 2.538 122.631 119.914 0.298 0.000 2.378 346 V HA 0.577 4.697 4.120 -0.000 0.000 0.288 346 V C -0.163 175.939 176.094 0.014 0.000 1.016 346 V CA -0.409 61.990 62.300 0.164 0.000 0.840 346 V CB 1.247 33.110 31.823 0.066 0.000 0.994 346 V HN 1.000 nan 8.190 nan 0.000 0.431 347 Q N 5.225 124.822 119.800 -0.338 0.000 2.332 347 Q HA 0.422 4.762 4.340 -0.000 0.000 0.263 347 Q C -0.146 175.623 176.000 -0.386 0.000 0.979 347 Q CA -0.257 55.046 55.803 -0.834 0.000 0.885 347 Q CB 0.812 28.753 28.738 -1.329 0.000 1.218 347 Q HN 0.851 nan 8.270 nan 0.000 0.405 348 R N 1.993 122.295 120.500 -0.329 0.000 2.573 348 R HA 0.065 4.405 4.340 -0.000 0.000 0.272 348 R C 1.007 177.209 176.300 -0.162 0.000 1.009 348 R CA -0.752 55.243 56.100 -0.174 0.000 1.059 348 R CB 0.616 30.852 30.300 -0.106 0.000 1.112 348 R HN 0.757 nan 8.270 nan 0.000 0.517 349 E N 1.898 122.036 120.200 -0.103 0.000 2.200 349 E HA -0.326 4.024 4.350 -0.000 0.000 0.211 349 E C 0.624 177.177 176.600 -0.078 0.000 1.048 349 E CA 2.473 58.826 56.400 -0.079 0.000 0.851 349 E CB 0.007 29.676 29.700 -0.051 0.000 0.747 349 E HN 0.744 nan 8.360 nan 0.000 0.462 350 D N -1.889 118.466 120.400 -0.074 0.000 2.340 350 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 350 D C 1.393 177.652 176.300 -0.069 0.000 1.039 350 D CA 1.147 55.113 54.000 -0.057 0.000 0.866 350 D CB 0.047 40.826 40.800 -0.034 0.000 0.913 350 D HN 0.388 nan 8.370 nan 0.000 0.523 351 G N 0.189 108.911 108.800 -0.129 0.000 2.234 351 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.235 351 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.235 351 G C 0.478 175.260 174.900 -0.197 0.000 0.997 351 G CA 0.348 45.351 45.100 -0.161 0.000 0.623 351 G HN 0.838 nan 8.290 nan 0.000 0.514 352 S N -0.630 115.013 115.700 -0.096 0.000 2.580 352 S HA 0.510 4.980 4.470 -0.000 0.000 0.266 352 S C -0.164 174.363 174.600 -0.122 0.000 1.354 352 S CA 0.231 58.459 58.200 0.046 0.000 1.008 352 S CB 0.842 64.094 63.200 0.086 0.000 0.898 352 S HN 0.571 nan 8.310 nan 0.000 0.555 353 W N 0.466 121.850 121.300 0.141 0.000 2.632 353 W HA 0.580 5.240 4.660 -0.000 0.000 0.328 353 W C -0.856 175.679 176.519 0.026 0.000 1.044 353 W CA -0.948 56.431 57.345 0.058 0.000 1.225 353 W CB 1.331 30.790 29.460 -0.002 0.000 1.396 353 W HN 0.498 nan 8.180 nan 0.000 0.499 354 L N 4.850 126.216 121.223 0.239 0.000 2.255 354 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 354 L C -0.642 176.319 176.870 0.151 0.000 1.046 354 L CA -0.780 54.148 54.840 0.145 0.000 0.816 354 L CB 0.059 42.169 42.059 0.085 0.000 1.197 354 L HN 0.122 nan 8.230 nan 0.000 0.427 355 L N 3.008 124.285 121.223 0.089 0.000 2.329 355 L HA 0.441 4.781 4.340 -0.000 0.000 0.279 355 L C 0.029 176.899 176.870 0.002 0.000 1.014 355 L CA -0.416 54.441 54.840 0.028 0.000 0.814 355 L CB 1.648 43.686 42.059 -0.034 0.000 1.257 355 L HN 0.424 nan 8.230 nan 0.000 0.424 356 D N 1.892 122.286 120.400 -0.009 0.000 2.389 356 D HA 0.126 4.766 4.640 -0.000 0.000 0.247 356 D C 1.043 177.317 176.300 -0.042 0.000 1.128 356 D CA 0.325 54.314 54.000 -0.019 0.000 0.884 356 D CB 1.714 42.505 40.800 -0.014 0.000 1.194 356 D HN 0.786 nan 8.370 nan 0.000 0.441 357 G N 1.794 110.568 108.800 -0.044 0.000 2.470 357 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 357 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 357 G C 1.278 176.129 174.900 -0.082 0.000 1.121 357 G CA 0.322 45.383 45.100 -0.064 0.000 0.766 357 G HN 0.474 nan 8.290 nan 0.000 0.553 358 L N 0.308 121.492 121.223 -0.066 0.000 2.667 358 L HA 0.409 4.749 4.340 -0.000 0.000 0.232 358 L C 1.017 177.850 176.870 -0.062 0.000 1.138 358 L CA -0.597 54.200 54.840 -0.073 0.000 0.921 358 L CB 0.057 42.089 42.059 -0.045 0.000 1.180 358 L HN 0.117 nan 8.230 nan 0.000 0.487 359 I N 1.788 122.319 120.570 -0.065 0.000 2.996 359 I HA -0.126 4.043 4.170 -0.000 0.000 0.311 359 I C 1.051 177.128 176.117 -0.066 0.000 1.219 359 I CA 0.019 61.279 61.300 -0.068 0.000 1.452 359 I CB 0.643 38.587 38.000 -0.092 0.000 1.319 359 I HN 0.160 nan 8.210 nan 0.000 0.564 360 A N 6.295 129.088 122.820 -0.046 0.000 2.313 360 A HA 0.249 4.569 4.320 -0.000 0.000 0.261 360 A C 1.101 178.660 177.584 -0.043 0.000 1.090 360 A CA -0.465 51.557 52.037 -0.026 0.000 0.807 360 A CB 0.923 19.919 19.000 -0.007 0.000 1.055 360 A HN 0.734 nan 8.150 nan 0.000 0.492 361 V N 1.709 121.610 119.914 -0.022 0.000 2.287 361 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 361 V C -0.475 175.587 176.094 -0.052 0.000 1.053 361 V CA 2.739 65.021 62.300 -0.030 0.000 1.027 361 V CB -1.615 30.199 31.823 -0.015 0.000 0.646 361 V HN 0.807 nan 8.190 nan 0.000 0.447 362 P HA -0.200 nan 4.420 nan 0.000 0.215 362 P C 1.698 178.956 177.300 -0.069 0.000 1.157 362 P CA 1.621 64.691 63.100 -0.050 0.000 0.874 362 P CB 0.026 31.701 31.700 -0.040 0.000 0.790 363 E N -0.872 119.281 120.200 -0.078 0.000 2.072 363 E HA -0.171 4.178 4.350 -0.000 0.000 0.191 363 E C 1.891 178.394 176.600 -0.162 0.000 0.985 363 E CA 0.587 56.922 56.400 -0.107 0.000 0.801 363 E CB -0.492 29.152 29.700 -0.093 0.000 0.750 363 E HN 0.008 nan 8.360 nan 0.000 0.452 364 L N 1.624 122.753 121.223 -0.158 0.000 2.012 364 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 364 L C 2.040 178.775 176.870 -0.225 0.000 1.073 364 L CA 1.910 56.622 54.840 -0.213 0.000 0.748 364 L CB -0.241 41.715 42.059 -0.172 0.000 0.891 364 L HN -0.050 nan 8.230 nan 0.000 0.431 365 K N -0.657 119.660 120.400 -0.138 0.000 2.057 365 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 365 K C 1.860 178.395 176.600 -0.108 0.000 1.049 365 K CA 1.645 57.877 56.287 -0.091 0.000 0.931 365 K CB -0.308 32.171 32.500 -0.036 0.000 0.714 365 K HN 0.353 nan 8.250 nan 0.000 0.440 366 D N 0.013 120.342 120.400 -0.118 0.000 2.097 366 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 366 D C 1.804 177.986 176.300 -0.196 0.000 0.989 366 D CA 1.382 55.311 54.000 -0.119 0.000 0.827 366 D CB -0.200 40.541 40.800 -0.099 0.000 0.966 366 D HN 0.118 nan 8.370 nan 0.000 0.456 367 T N 0.030 114.390 114.554 -0.323 0.000 2.777 367 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 367 T C 1.831 176.126 174.700 -0.675 0.000 1.040 367 T CA 0.719 62.471 62.100 -0.579 0.000 1.141 367 T CB -0.070 68.360 68.868 -0.729 0.000 0.868 367 T HN 0.141 nan 8.240 nan 0.000 0.444 368 L N 0.155 121.020 121.223 -0.597 0.000 2.607 368 L HA 0.347 4.687 4.340 -0.000 0.000 0.228 368 L C 1.539 178.343 176.870 -0.109 0.000 1.123 368 L CA -0.040 54.391 54.840 -0.682 0.000 0.890 368 L CB -0.320 40.980 42.059 -1.266 0.000 1.103 368 L HN 0.417 nan 8.230 nan 0.000 0.468 369 G N 1.811 110.574 108.800 -0.062 0.000 2.314 369 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 369 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 369 G C 0.041 175.006 174.900 0.108 0.000 1.059 369 G CA -0.052 45.084 45.100 0.060 0.000 0.982 369 G HN 0.238 nan 8.290 nan 0.000 0.505 370 L N -1.370 119.893 121.223 0.066 0.000 2.395 370 L HA 0.429 4.769 4.340 -0.000 0.000 0.269 370 L C 1.958 178.902 176.870 0.123 0.000 1.133 370 L CA -0.714 54.210 54.840 0.140 0.000 0.812 370 L CB 0.703 42.874 42.059 0.187 0.000 1.125 370 L HN 0.198 nan 8.230 nan 0.000 0.452 371 R N 1.222 121.802 120.500 0.134 0.000 2.127 371 R HA 0.241 4.581 4.340 -0.000 0.000 0.217 371 R C 0.136 176.518 176.300 0.137 0.000 1.074 371 R CA 0.820 56.982 56.100 0.103 0.000 0.991 371 R CB 0.281 30.622 30.300 0.068 0.000 0.895 371 R HN 0.811 nan 8.270 nan 0.000 0.450 372 A N -0.538 122.429 122.820 0.243 0.000 2.581 372 A HA 0.577 4.897 4.320 -0.000 0.000 0.290 372 A C -1.341 176.525 177.584 0.470 0.000 1.119 372 A CA -0.715 51.501 52.037 0.297 0.000 0.670 372 A CB 1.249 20.435 19.000 0.311 0.000 1.280 372 A HN -0.025 nan 8.150 nan 0.000 0.425 373 V N -2.152 117.884 119.914 0.204 0.000 3.001 373 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 373 V C -2.931 172.943 176.094 -0.367 0.000 1.099 373 V CA -2.541 59.639 62.300 -0.200 0.000 0.989 373 V CB 1.620 33.352 31.823 -0.151 0.000 1.040 373 V HN 0.747 nan 8.190 nan 0.000 0.434 374 P HA 0.139 nan 4.420 nan 0.000 0.267 374 P C -0.275 176.697 177.300 -0.546 0.000 1.200 374 P CA 0.588 63.281 63.100 -0.679 0.000 0.772 374 P CB 0.211 31.367 31.700 -0.906 0.000 0.855 375 E N 0.047 119.963 120.200 -0.473 0.000 2.328 375 E HA -0.252 4.098 4.350 -0.000 0.000 0.233 375 E C 0.936 177.338 176.600 -0.330 0.000 1.219 375 E CA 0.919 57.078 56.400 -0.402 0.000 0.717 375 E CB -2.067 27.268 29.700 -0.608 0.000 1.210 375 E HN 0.696 nan 8.360 nan 0.000 0.381 376 E N 0.257 120.327 120.200 -0.216 0.000 2.267 376 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 376 E C 0.961 177.451 176.600 -0.183 0.000 0.998 376 E CA 1.230 57.517 56.400 -0.189 0.000 0.830 376 E CB 0.303 29.955 29.700 -0.080 0.000 0.751 376 E HN 0.221 nan 8.360 nan 0.000 0.491 377 E N -0.672 119.435 120.200 -0.154 0.000 2.526 377 E HA 0.059 4.409 4.350 -0.000 0.000 0.208 377 E C 0.763 177.278 176.600 -0.141 0.000 0.997 377 E CA 0.108 56.431 56.400 -0.128 0.000 0.961 377 E CB 0.512 30.166 29.700 -0.078 0.000 1.030 377 E HN 0.162 nan 8.360 nan 0.000 0.483 378 K N 0.398 120.688 120.400 -0.183 0.000 2.404 378 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 378 K C 0.885 177.380 176.600 -0.175 0.000 1.023 378 K CA 0.448 56.644 56.287 -0.153 0.000 1.094 378 K CB 0.403 32.824 32.500 -0.132 0.000 0.841 378 K HN 0.142 nan 8.250 nan 0.000 0.523 379 G N 1.602 110.254 108.800 -0.247 0.000 2.356 379 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.296 379 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.296 379 G C 0.705 175.479 174.900 -0.211 0.000 1.022 379 G CA 0.398 45.355 45.100 -0.239 0.000 0.961 379 G HN 0.152 nan 8.290 nan 0.000 0.510 380 V N -1.154 118.574 119.914 -0.309 0.000 2.379 380 V HA 0.149 4.269 4.120 -0.000 0.000 0.245 380 V C 1.194 177.280 176.094 -0.013 0.000 1.044 380 V CA 2.134 64.351 62.300 -0.138 0.000 1.036 380 V CB -0.776 30.954 31.823 -0.154 0.000 0.664 380 V HN 0.893 nan 8.190 nan 0.000 0.453 381 Y N -1.610 118.651 120.300 -0.065 0.000 2.638 381 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 381 Y C 0.401 176.315 175.900 0.023 0.000 1.084 381 Y CA -1.282 56.810 58.100 -0.012 0.000 1.068 381 Y CB 0.833 39.237 38.460 -0.093 0.000 1.294 381 Y HN 0.157 nan 8.280 nan 0.000 0.480 382 H N -1.803 117.336 119.070 0.115 0.000 3.230 382 H HA 0.471 5.027 4.556 -0.000 0.000 0.259 382 H C -1.003 174.372 175.328 0.078 0.000 1.195 382 H CA -0.119 55.941 56.048 0.021 0.000 1.112 382 H CB 0.622 30.367 29.762 -0.029 0.000 1.638 382 H HN 0.606 nan 8.280 nan 0.000 0.624 383 T N 1.389 115.874 114.554 -0.116 0.000 2.868 383 T HA 0.197 4.547 4.350 -0.000 0.000 0.306 383 T C 0.798 175.411 174.700 -0.145 0.000 1.224 383 T CA -0.580 61.401 62.100 -0.198 0.000 1.012 383 T CB 2.515 71.127 68.868 -0.426 0.000 1.221 383 T HN 0.107 nan 8.240 nan 0.000 0.499 384 L N 2.357 123.489 121.223 -0.153 0.000 2.079 384 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 384 L C 2.452 179.197 176.870 -0.208 0.000 1.081 384 L CA 2.388 57.115 54.840 -0.188 0.000 0.752 384 L CB -0.845 41.124 42.059 -0.150 0.000 0.896 384 L HN 0.671 nan 8.230 nan 0.000 0.433 385 S N -0.386 115.214 115.700 -0.167 0.000 2.359 385 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 385 S C 1.343 175.845 174.600 -0.164 0.000 1.038 385 S CA 0.897 59.012 58.200 -0.142 0.000 1.051 385 S CB -1.180 61.952 63.200 -0.114 0.000 0.944 385 S HN 0.726 nan 8.310 nan 0.000 0.433 391 L N 1.454 122.769 121.223 0.154 0.000 2.046 391 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 391 L C 2.145 178.984 176.870 -0.051 0.000 1.077 391 L CA 1.610 56.489 54.840 0.065 0.000 0.747 391 L CB -0.928 41.228 42.059 0.162 0.000 0.896 391 L HN 0.081 nan 8.230 nan 0.000 0.432 392 L N -0.327 120.871 121.223 -0.042 0.000 2.056 392 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 392 L C 1.633 178.444 176.870 -0.100 0.000 1.078 392 L CA 1.076 55.886 54.840 -0.050 0.000 0.749 392 L CB -0.876 41.164 42.059 -0.031 0.000 0.901 392 L HN 0.528 nan 8.230 nan 0.000 0.433 393 G N 0.854 109.564 108.800 -0.151 0.000 2.137 393 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.237 393 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.237 393 G C 0.198 175.043 174.900 -0.092 0.000 1.002 393 G CA 0.497 45.495 45.100 -0.170 0.000 0.702 393 G HN 0.617 nan 8.290 nan 0.000 0.515 394 R N -2.086 118.377 120.500 -0.061 0.000 2.780 394 R HA 0.652 4.991 4.340 -0.000 0.000 0.280 394 R C -0.588 175.698 176.300 -0.023 0.000 1.016 394 R CA -1.253 54.826 56.100 -0.035 0.000 0.854 394 R CB 0.381 30.663 30.300 -0.030 0.000 1.293 394 R HN 0.366 nan 8.270 nan 0.000 0.483 395 L N 2.234 123.448 121.223 -0.014 0.000 2.499 395 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 395 L C -2.022 174.839 176.870 -0.014 0.000 1.195 395 L CA -1.073 53.761 54.840 -0.010 0.000 0.882 395 L CB 0.355 42.410 42.059 -0.006 0.000 1.133 395 L HN 0.589 nan 8.230 nan 0.000 0.483 396 P HA 0.186 nan 4.420 nan 0.000 0.272 396 P C -1.340 175.951 177.300 -0.014 0.000 1.230 396 P CA -0.205 62.884 63.100 -0.018 0.000 0.788 396 P CB 0.687 32.371 31.700 -0.025 0.000 0.949 397 Q N -0.431 119.362 119.800 -0.012 0.000 2.413 397 Q HA 0.407 4.747 4.340 -0.000 0.000 0.276 397 Q C -0.570 175.424 176.000 -0.010 0.000 1.099 397 Q CA -0.789 55.009 55.803 -0.009 0.000 0.814 397 Q CB 1.304 30.039 28.738 -0.006 0.000 1.379 397 Q HN 0.295 nan 8.270 nan 0.000 0.436 398 T N 1.072 115.622 114.554 -0.008 0.000 2.908 398 T HA 0.255 4.605 4.350 -0.000 0.000 0.301 398 T C 1.128 175.824 174.700 -0.006 0.000 1.019 398 T CA 1.338 63.434 62.100 -0.007 0.000 1.152 398 T CB 0.094 68.959 68.868 -0.005 0.000 0.966 398 T HN 0.947 nan 8.240 nan 0.000 0.540 399 G N 3.067 111.863 108.800 -0.007 0.000 2.195 399 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 399 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 399 G C -0.054 174.841 174.900 -0.009 0.000 0.984 399 G CA -0.222 44.875 45.100 -0.006 0.000 0.633 399 G HN 0.705 nan 8.290 nan 0.000 0.525 400 D N 0.824 121.216 120.400 -0.013 0.000 2.443 400 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 400 D C 0.765 177.044 176.300 -0.034 0.000 1.136 400 D CA 0.402 54.393 54.000 -0.015 0.000 0.879 400 D CB 0.637 41.427 40.800 -0.016 0.000 1.195 400 D HN 0.170 nan 8.370 nan 0.000 0.443 401 I N 1.541 122.089 120.570 -0.037 0.000 2.406 401 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 401 I C 0.673 176.723 176.117 -0.111 0.000 0.999 401 I CA -0.372 60.862 61.300 -0.110 0.000 1.124 401 I CB 1.304 39.248 38.000 -0.094 0.000 1.289 401 I HN 0.155 nan 8.210 nan 0.000 0.441 402 T N 5.558 119.985 114.554 -0.212 0.000 2.864 402 T HA 0.792 5.142 4.350 -0.000 0.000 0.289 402 T C -1.383 173.125 174.700 -0.320 0.000 1.082 402 T CA -0.270 61.776 62.100 -0.092 0.000 1.009 402 T CB 1.299 70.183 68.868 0.028 0.000 1.234 402 T HN 0.209 nan 8.240 nan 0.000 0.526 403 F N 1.229 121.284 119.950 0.175 0.000 2.576 403 F HA 0.670 5.197 4.527 -0.000 0.000 0.313 403 F C -0.782 175.230 175.800 0.353 0.000 1.078 403 F CA -0.879 57.250 58.000 0.215 0.000 0.921 403 F CB 1.842 40.924 39.000 0.137 0.000 1.232 403 F HN 0.447 nan 8.300 nan 0.000 0.459 404 W N 4.070 125.556 121.300 0.309 0.000 3.211 404 W HA 0.265 4.925 4.660 0.000 0.000 0.335 404 W C -0.987 175.702 176.519 0.283 0.000 1.113 404 W CA -1.137 56.353 57.345 0.242 0.000 1.235 404 W CB 1.799 31.351 29.460 0.153 0.000 1.365 404 W HN 0.801 nan 8.180 nan 0.000 0.476 405 E N 3.885 123.721 120.200 -0.607 0.000 1.079 405 E HA -0.371 3.979 4.350 -0.000 0.000 0.238 405 E C 0.514 177.091 176.600 -0.039 0.000 0.891 405 E CA 1.795 57.946 56.400 -0.415 0.000 0.759 405 E CB -1.430 27.889 29.700 -0.635 0.000 0.929 405 E HN 0.666 nan 8.360 nan 0.000 0.277 406 N N -0.271 118.426 118.700 -0.006 0.000 2.984 406 N HA -0.234 4.506 4.740 -0.000 0.000 0.227 406 N C -1.062 174.345 175.510 -0.172 0.000 0.903 406 N CA 1.207 54.207 53.050 -0.083 0.000 0.995 406 N CB -1.431 36.955 38.487 -0.168 0.000 1.065 406 N HN 0.480 nan 8.380 nan 0.000 0.585 407 W N 1.718 123.100 121.300 0.136 0.000 2.587 407 W HA 0.528 5.188 4.660 -0.000 0.000 0.324 407 W C 0.450 177.064 176.519 0.157 0.000 1.040 407 W CA -0.894 56.540 57.345 0.148 0.000 1.222 407 W CB 1.136 30.674 29.460 0.129 0.000 1.381 407 W HN 0.085 nan 8.180 nan 0.000 0.483 408 R N 3.895 124.549 120.500 0.257 0.000 2.265 408 R HA 0.559 4.899 4.340 -0.000 0.000 0.314 408 R C -1.130 175.137 176.300 -0.055 0.000 1.053 408 R CA -0.289 55.712 56.100 -0.165 0.000 0.931 408 R CB 0.417 30.660 30.300 -0.095 0.000 1.024 408 R HN 0.667 nan 8.270 nan 0.000 0.457 409 L N 4.192 125.292 121.223 -0.205 0.000 2.343 409 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 409 L C -0.482 176.319 176.870 -0.115 0.000 0.996 409 L CA -0.513 54.285 54.840 -0.071 0.000 0.831 409 L CB 1.855 43.897 42.059 -0.028 0.000 1.232 409 L HN 0.686 nan 8.230 nan 0.000 0.413 410 E N 2.899 123.066 120.200 -0.055 0.000 2.176 410 E HA 0.369 4.719 4.350 -0.000 0.000 0.267 410 E C -1.089 175.494 176.600 -0.028 0.000 0.893 410 E CA -0.808 55.561 56.400 -0.050 0.000 0.761 410 E CB 2.107 31.788 29.700 -0.031 0.000 1.133 410 E HN 0.317 nan 8.360 nan 0.000 0.409 411 V N 7.387 127.282 119.914 -0.031 0.000 2.425 411 V HA 0.002 4.122 4.120 -0.000 0.000 0.276 411 V C 1.082 177.169 176.094 -0.013 0.000 1.017 411 V CA 0.577 62.864 62.300 -0.023 0.000 1.062 411 V CB -0.278 31.530 31.823 -0.025 0.000 0.997 411 V HN 0.681 nan 8.190 nan 0.000 0.476 412 I N 0.195 120.760 120.570 -0.007 0.000 4.139 412 I HA 0.584 4.754 4.170 -0.000 0.000 0.335 412 I C 0.400 176.516 176.117 -0.002 0.000 1.327 412 I CA 0.148 61.447 61.300 -0.001 0.000 1.112 412 I CB 0.650 38.654 38.000 0.006 0.000 1.058 412 I HN 0.600 nan 8.210 nan 0.000 0.396 416 S N 0.685 116.384 115.700 -0.001 0.000 3.387 416 S HA -0.256 4.214 4.470 -0.000 0.000 0.633 416 S C 0.786 175.386 174.600 -0.001 0.000 2.641 416 S CA 0.458 58.657 58.200 0.000 0.000 2.931 416 S CB -0.346 62.855 63.200 0.002 0.000 0.327 416 S HN 0.732 nan 8.310 nan 0.000 1.716 417 K N 2.737 123.137 120.400 0.001 0.000 2.743 417 K HA -0.005 4.315 4.320 -0.000 0.000 0.219 417 K C 0.593 177.191 176.600 -0.004 0.000 1.003 417 K CA 0.374 56.661 56.287 0.000 0.000 1.156 417 K CB -0.413 32.090 32.500 0.005 0.000 0.932 417 K HN 0.456 nan 8.250 nan 0.000 0.490 418 R N -1.100 119.395 120.500 -0.009 0.000 2.781 418 R HA 0.349 4.689 4.340 -0.000 0.000 0.269 418 R C -0.842 175.445 176.300 -0.022 0.000 1.025 418 R CA -0.921 55.169 56.100 -0.017 0.000 0.914 418 R CB 0.477 30.765 30.300 -0.020 0.000 1.236 418 R HN -0.097 nan 8.270 nan 0.000 0.465 419 I N 1.848 122.398 120.570 -0.033 0.000 2.436 419 I HA 0.012 4.182 4.170 -0.000 0.000 0.289 419 I C 0.398 176.495 176.117 -0.033 0.000 1.083 419 I CA 0.190 61.469 61.300 -0.035 0.000 1.372 419 I CB 1.019 38.990 38.000 -0.048 0.000 1.408 419 I HN 0.769 nan 8.210 nan 0.000 0.516 420 D N 4.441 124.828 120.400 -0.022 0.000 2.277 420 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 420 D C 0.277 176.567 176.300 -0.016 0.000 0.970 420 D CA 1.113 55.102 54.000 -0.017 0.000 0.874 420 D CB 0.480 41.275 40.800 -0.010 0.000 0.982 420 D HN 0.249 nan 8.370 nan 0.000 0.504 421 K N -0.389 120.003 120.400 -0.013 0.000 2.501 421 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 421 K C -1.825 174.771 176.600 -0.007 0.000 0.934 421 K CA -0.774 55.510 56.287 -0.006 0.000 0.797 421 K CB 2.322 34.825 32.500 0.004 0.000 1.270 421 K HN -0.220 nan 8.250 nan 0.000 0.431 422 V N 3.955 123.868 119.914 -0.002 0.000 2.656 422 V HA 0.507 4.627 4.120 -0.000 0.000 0.307 422 V C -1.081 175.033 176.094 0.033 0.000 1.051 422 V CA -1.041 61.259 62.300 -0.000 0.000 0.893 422 V CB 1.674 33.483 31.823 -0.023 0.000 0.999 422 V HN 0.683 nan 8.190 nan 0.000 0.426 423 L N 4.529 125.776 121.223 0.040 0.000 2.257 423 L HA 0.838 5.178 4.340 -0.000 0.000 0.290 423 L C 0.217 177.154 176.870 0.111 0.000 1.044 423 L CA -0.063 54.824 54.840 0.077 0.000 0.810 423 L CB 0.838 42.931 42.059 0.057 0.000 1.193 423 L HN 0.786 nan 8.230 nan 0.000 0.425 424 A N 3.613 126.551 122.820 0.197 0.000 2.287 424 A HA 0.777 5.097 4.320 -0.000 0.000 0.317 424 A C -0.418 177.493 177.584 0.545 0.000 1.220 424 A CA -0.406 51.817 52.037 0.311 0.000 0.835 424 A CB 0.548 19.648 19.000 0.166 0.000 1.180 424 A HN 0.694 nan 8.150 nan 0.000 0.500 425 T N 2.423 117.270 114.554 0.488 0.000 2.812 425 T HA 0.340 4.690 4.350 -0.000 0.000 0.282 425 T C -0.133 174.595 174.700 0.047 0.000 0.990 425 T CA -0.577 61.709 62.100 0.310 0.000 0.960 425 T CB 1.269 70.220 68.868 0.137 0.000 0.948 425 T HN 0.666 nan 8.240 nan 0.000 0.438 426 K N 3.076 123.197 120.400 -0.465 0.000 2.350 426 K HA 0.345 4.665 4.320 -0.000 0.000 0.279 426 K C -0.606 175.784 176.600 -0.350 0.000 1.027 426 K CA -0.288 55.462 56.287 -0.896 0.000 0.969 426 K CB 0.343 32.199 32.500 -1.073 0.000 0.954 426 K HN 0.524 nan 8.250 nan 0.000 0.474 427 I N 4.080 124.486 120.570 -0.273 0.000 2.359 427 I HA 0.161 4.331 4.170 -0.000 0.000 0.294 427 I C 0.112 176.144 176.117 -0.141 0.000 0.987 427 I CA -0.477 60.752 61.300 -0.118 0.000 1.225 427 I CB 1.430 39.419 38.000 -0.019 0.000 1.366 427 I HN 0.603 nan 8.210 nan 0.000 0.466 428 D N 0.000 120.340 120.400 -0.100 0.000 6.856 428 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 428 D CA 0.000 53.949 54.000 -0.086 0.000 0.868 428 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683