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_G DATA FIRST_RESID 343 DATA SEQUENCE SNAVQREDGS WLLDGLIAVP ELKDTLGLRA VPEEEKGVYH TLSGXIXWLL DATA SEQUENCE GRLPQTGDIT FWENWRLEVI DXDSKRIDKV LATKI 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 343 S HA 0.000 nan 4.470 nan 0.000 0.327 343 S C 0.000 174.589 174.600 -0.018 0.000 1.055 343 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 343 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 344 N N 2.350 121.050 118.700 0.001 0.000 2.444 344 N HA 0.572 5.312 4.740 -0.000 0.000 0.255 344 N C -0.527 175.004 175.510 0.034 0.000 1.255 344 N CA 0.658 53.721 53.050 0.023 0.000 0.933 344 N CB 1.098 39.606 38.487 0.036 0.000 1.143 344 N HN 0.476 nan 8.380 nan 0.000 0.453 345 A N 1.864 124.735 122.820 0.085 0.000 2.375 345 A HA 0.515 4.835 4.320 -0.000 0.000 0.295 345 A C -1.083 176.743 177.584 0.404 0.000 1.066 345 A CA -0.608 51.543 52.037 0.190 0.000 0.722 345 A CB 0.909 19.882 19.000 -0.045 0.000 1.206 345 A HN 0.320 nan 8.150 nan 0.000 0.435 346 V N 2.766 122.913 119.914 0.389 0.000 2.487 346 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 346 V C 0.065 176.149 176.094 -0.016 0.000 1.028 346 V CA -0.479 61.937 62.300 0.194 0.000 0.860 346 V CB 1.560 33.432 31.823 0.082 0.000 0.991 346 V HN 0.975 nan 8.190 nan 0.000 0.427 347 Q N 4.182 123.711 119.800 -0.451 0.000 2.267 347 Q HA 0.474 4.814 4.340 -0.000 0.000 0.255 347 Q C -0.086 175.662 176.000 -0.421 0.000 0.923 347 Q CA -0.514 54.749 55.803 -0.900 0.000 0.925 347 Q CB 1.060 28.968 28.738 -1.383 0.000 1.195 347 Q HN 0.660 nan 8.270 nan 0.000 0.417 348 R N 1.551 121.853 120.500 -0.330 0.000 2.583 348 R HA 0.028 4.368 4.340 -0.000 0.000 0.268 348 R C 1.139 177.341 176.300 -0.164 0.000 1.101 348 R CA -0.362 55.634 56.100 -0.174 0.000 1.180 348 R CB 0.417 30.659 30.300 -0.096 0.000 1.128 348 R HN 0.765 nan 8.270 nan 0.000 0.568 349 E N 1.541 121.680 120.200 -0.101 0.000 2.153 349 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 349 E C 0.565 177.122 176.600 -0.071 0.000 0.988 349 E CA 1.825 58.177 56.400 -0.081 0.000 0.811 349 E CB 0.011 29.680 29.700 -0.052 0.000 0.746 349 E HN 0.693 nan 8.360 nan 0.000 0.466 350 D N -0.695 119.668 120.400 -0.061 0.000 2.378 350 D HA -0.008 4.632 4.640 -0.000 0.000 0.227 350 D C 1.384 177.658 176.300 -0.044 0.000 1.012 350 D CA 1.152 55.127 54.000 -0.041 0.000 0.905 350 D CB 0.123 40.910 40.800 -0.021 0.000 0.895 350 D HN 0.413 nan 8.370 nan 0.000 0.532 351 G N -0.080 108.664 108.800 -0.093 0.000 2.232 351 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 351 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 351 G C 0.454 175.288 174.900 -0.109 0.000 0.996 351 G CA 0.354 45.396 45.100 -0.097 0.000 0.626 351 G HN 0.840 nan 8.290 nan 0.000 0.509 352 S N -0.668 115.008 115.700 -0.041 0.000 2.600 352 S HA 0.574 5.044 4.470 -0.000 0.000 0.265 352 S C -0.267 174.283 174.600 -0.083 0.000 1.325 352 S CA -0.010 58.248 58.200 0.097 0.000 1.002 352 S CB 1.020 64.297 63.200 0.129 0.000 0.921 352 S HN 0.530 nan 8.310 nan 0.000 0.554 353 W N 0.462 121.840 121.300 0.129 0.000 2.632 353 W HA 0.552 5.212 4.660 -0.000 0.000 0.328 353 W C -0.795 175.737 176.519 0.020 0.000 1.044 353 W CA -0.882 56.489 57.345 0.043 0.000 1.225 353 W CB 1.370 30.809 29.460 -0.035 0.000 1.396 353 W HN 0.491 nan 8.180 nan 0.000 0.499 354 L N 5.137 126.508 121.223 0.247 0.000 2.255 354 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 354 L C -0.406 176.565 176.870 0.168 0.000 1.046 354 L CA -0.442 54.492 54.840 0.156 0.000 0.816 354 L CB 0.033 42.146 42.059 0.091 0.000 1.197 354 L HN 0.243 nan 8.230 nan 0.000 0.427 355 L N 3.043 124.328 121.223 0.103 0.000 2.322 355 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 355 L C 0.135 177.014 176.870 0.014 0.000 1.014 355 L CA -0.642 54.224 54.840 0.043 0.000 0.815 355 L CB 1.970 44.017 42.059 -0.020 0.000 1.247 355 L HN 0.510 nan 8.230 nan 0.000 0.421 356 D N 1.985 122.389 120.400 0.006 0.000 2.414 356 D HA 0.013 4.653 4.640 -0.000 0.000 0.242 356 D C 1.031 177.320 176.300 -0.018 0.000 1.129 356 D CA 0.288 54.287 54.000 -0.002 0.000 0.885 356 D CB 2.147 42.946 40.800 -0.001 0.000 1.198 356 D HN 0.760 nan 8.370 nan 0.000 0.437 357 G N 3.054 111.844 108.800 -0.016 0.000 2.509 357 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 357 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 357 G C 1.257 176.144 174.900 -0.021 0.000 1.124 357 G CA 0.077 45.162 45.100 -0.025 0.000 0.776 357 G HN 0.426 nan 8.290 nan 0.000 0.547 358 L N 0.390 121.604 121.223 -0.014 0.000 2.591 358 L HA 0.411 4.751 4.340 -0.000 0.000 0.228 358 L C 1.246 178.107 176.870 -0.015 0.000 1.133 358 L CA -0.740 54.096 54.840 -0.008 0.000 0.880 358 L CB -0.585 41.471 42.059 -0.005 0.000 1.033 358 L HN 0.215 nan 8.230 nan 0.000 0.450 359 I N 0.920 121.471 120.570 -0.031 0.000 2.752 359 I HA 0.070 4.240 4.170 -0.000 0.000 0.289 359 I C 0.888 176.983 176.117 -0.037 0.000 1.197 359 I CA -0.176 61.096 61.300 -0.047 0.000 1.432 359 I CB 0.632 38.584 38.000 -0.080 0.000 1.359 359 I HN 0.193 nan 8.210 nan 0.000 0.571 360 A N 6.205 129.006 122.820 -0.032 0.000 2.366 360 A HA 0.236 4.556 4.320 -0.000 0.000 0.249 360 A C 1.147 178.713 177.584 -0.029 0.000 1.084 360 A CA -0.447 51.582 52.037 -0.013 0.000 0.794 360 A CB 0.828 19.819 19.000 -0.014 0.000 1.034 360 A HN 0.742 nan 8.150 nan 0.000 0.491 361 V N 1.787 121.696 119.914 -0.008 0.000 2.287 361 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 361 V C -0.473 175.593 176.094 -0.046 0.000 1.053 361 V CA 2.738 65.025 62.300 -0.022 0.000 1.027 361 V CB -1.627 30.185 31.823 -0.017 0.000 0.646 361 V HN 0.807 nan 8.190 nan 0.000 0.447 362 P HA -0.133 nan 4.420 nan 0.000 0.215 362 P C 1.477 178.736 177.300 -0.069 0.000 1.157 362 P CA 1.311 64.382 63.100 -0.048 0.000 0.868 362 P CB 0.022 31.698 31.700 -0.040 0.000 0.788 363 E N -0.679 119.474 120.200 -0.079 0.000 2.051 363 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 363 E C 1.888 178.387 176.600 -0.169 0.000 0.991 363 E CA 0.734 57.066 56.400 -0.112 0.000 0.799 363 E CB -1.424 28.216 29.700 -0.100 0.000 0.748 363 E HN 0.080 nan 8.360 nan 0.000 0.449 364 L N 1.314 122.441 121.223 -0.161 0.000 2.013 364 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 364 L C 1.710 178.445 176.870 -0.225 0.000 1.073 364 L CA 1.974 56.684 54.840 -0.217 0.000 0.753 364 L CB -0.239 41.720 42.059 -0.167 0.000 0.890 364 L HN -0.003 nan 8.230 nan 0.000 0.432 365 K N -0.812 119.508 120.400 -0.133 0.000 2.057 365 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 365 K C 1.728 178.270 176.600 -0.097 0.000 1.049 365 K CA 1.617 57.855 56.287 -0.081 0.000 0.931 365 K CB -0.255 32.229 32.500 -0.026 0.000 0.714 365 K HN 0.368 nan 8.250 nan 0.000 0.440 366 D N -0.395 119.935 120.400 -0.115 0.000 2.194 366 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 366 D C 1.915 178.110 176.300 -0.174 0.000 0.964 366 D CA 1.123 55.060 54.000 -0.104 0.000 0.846 366 D CB -0.115 40.639 40.800 -0.077 0.000 0.962 366 D HN 0.202 nan 8.370 nan 0.000 0.490 367 T N -0.868 113.498 114.554 -0.314 0.000 2.857 367 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 367 T C 1.757 176.093 174.700 -0.607 0.000 1.048 367 T CA 0.660 62.427 62.100 -0.556 0.000 1.139 367 T CB -0.116 68.230 68.868 -0.870 0.000 0.874 367 T HN 0.088 nan 8.240 nan 0.000 0.455 368 L N 0.312 121.205 121.223 -0.549 0.000 2.567 368 L HA 0.367 4.707 4.340 -0.000 0.000 0.225 368 L C 1.760 178.612 176.870 -0.031 0.000 1.119 368 L CA 0.305 54.787 54.840 -0.597 0.000 0.871 368 L CB -0.459 40.946 42.059 -1.090 0.000 1.036 368 L HN 0.551 nan 8.230 nan 0.000 0.459 369 G N 1.660 110.459 108.800 -0.001 0.000 2.295 369 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 369 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 369 G C 0.068 175.061 174.900 0.155 0.000 1.055 369 G CA -0.118 45.048 45.100 0.111 0.000 0.922 369 G HN 0.236 nan 8.290 nan 0.000 0.503 370 L N -0.637 120.651 121.223 0.108 0.000 2.380 370 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 370 L C 1.965 178.920 176.870 0.142 0.000 1.138 370 L CA -0.606 54.337 54.840 0.171 0.000 0.832 370 L CB 0.863 43.035 42.059 0.189 0.000 1.124 370 L HN 0.302 nan 8.230 nan 0.000 0.454 371 R N 2.311 122.899 120.500 0.146 0.000 2.073 371 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 371 R C 0.306 176.690 176.300 0.140 0.000 1.120 371 R CA 1.185 57.352 56.100 0.111 0.000 0.967 371 R CB 0.298 30.644 30.300 0.076 0.000 0.862 371 R HN 0.815 nan 8.270 nan 0.000 0.436 372 A N -0.423 122.540 122.820 0.238 0.000 2.588 372 A HA 0.514 4.834 4.320 -0.000 0.000 0.290 372 A C -1.102 176.782 177.584 0.500 0.000 1.136 372 A CA -0.451 51.759 52.037 0.288 0.000 0.681 372 A CB 1.493 20.656 19.000 0.272 0.000 1.282 372 A HN 0.069 nan 8.150 nan 0.000 0.421 373 V N -2.513 117.561 119.914 0.267 0.000 2.960 373 V HA 0.857 4.977 4.120 -0.000 0.000 0.315 373 V C -3.000 172.990 176.094 -0.172 0.000 1.087 373 V CA -2.699 59.559 62.300 -0.071 0.000 0.982 373 V CB 1.355 33.104 31.823 -0.124 0.000 1.039 373 V HN 0.663 nan 8.190 nan 0.000 0.437 374 P HA 0.244 nan 4.420 nan 0.000 0.268 374 P C -0.169 176.956 177.300 -0.292 0.000 1.204 374 P CA 0.586 63.495 63.100 -0.319 0.000 0.768 374 P CB 0.248 31.768 31.700 -0.300 0.000 0.842 375 E N -0.920 119.146 120.200 -0.223 0.000 2.513 375 E HA -0.239 4.111 4.350 -0.000 0.000 0.257 375 E C -0.115 176.269 176.600 -0.360 0.000 1.098 375 E CA 0.764 56.951 56.400 -0.355 0.000 0.752 375 E CB -1.811 27.418 29.700 -0.785 0.000 1.324 375 E HN 0.610 nan 8.360 nan 0.000 0.403 376 E N 0.147 120.217 120.200 -0.216 0.000 2.383 376 E HA 0.173 4.523 4.350 -0.000 0.000 0.264 376 E C 0.344 176.830 176.600 -0.190 0.000 1.050 376 E CA 0.365 56.634 56.400 -0.219 0.000 0.896 376 E CB 0.367 30.006 29.700 -0.102 0.000 0.982 376 E HN 0.245 nan 8.360 nan 0.000 0.424 377 E N 0.942 121.017 120.200 -0.208 0.000 3.286 377 E HA -0.261 4.089 4.350 -0.000 0.000 0.292 377 E C -0.224 176.287 176.600 -0.149 0.000 0.928 377 E CA 1.409 57.720 56.400 -0.147 0.000 0.982 377 E CB -0.790 28.856 29.700 -0.090 0.000 1.500 377 E HN 0.580 nan 8.360 nan 0.000 0.441 378 K N -1.388 118.883 120.400 -0.214 0.000 2.469 378 K HA 0.431 4.751 4.320 -0.000 0.000 0.204 378 K C 0.924 177.374 176.600 -0.249 0.000 1.047 378 K CA 0.004 56.176 56.287 -0.192 0.000 1.072 378 K CB 0.913 33.317 32.500 -0.161 0.000 0.863 378 K HN 0.175 nan 8.250 nan 0.000 0.530 379 G N 1.063 109.664 108.800 -0.332 0.000 2.273 379 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 379 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 379 G C 0.553 175.177 174.900 -0.460 0.000 1.047 379 G CA 0.304 45.201 45.100 -0.338 0.000 0.869 379 G HN 0.215 nan 8.290 nan 0.000 0.502 380 V N -0.985 118.559 119.914 -0.617 0.000 3.129 380 V HA 0.335 4.455 4.120 -0.000 0.000 0.259 380 V C 0.809 176.647 176.094 -0.426 0.000 1.116 380 V CA 1.953 63.959 62.300 -0.491 0.000 1.127 380 V CB -0.807 30.671 31.823 -0.575 0.000 0.742 380 V HN 0.964 nan 8.190 nan 0.000 0.474 381 Y N -3.527 116.411 120.300 -0.603 0.000 2.702 381 Y HA 0.582 5.132 4.550 -0.000 0.000 0.336 381 Y C -0.241 175.234 175.900 -0.709 0.000 1.203 381 Y CA -1.525 56.254 58.100 -0.534 0.000 1.072 381 Y CB 0.767 39.052 38.460 -0.291 0.000 1.327 381 Y HN 0.064 nan 8.280 nan 0.000 0.456 382 H N -1.011 118.120 119.070 0.102 0.000 3.233 382 H HA 0.471 5.027 4.556 -0.000 0.000 0.263 382 H C -0.555 174.812 175.328 0.065 0.000 1.168 382 H CA 0.210 56.263 56.048 0.008 0.000 1.159 382 H CB 1.564 31.305 29.762 -0.035 0.000 1.593 382 H HN 0.759 nan 8.280 nan 0.000 0.580 383 T N -0.008 114.671 114.554 0.209 0.000 2.868 383 T HA 0.118 4.468 4.350 -0.000 0.000 0.306 383 T C 0.535 175.236 174.700 0.002 0.000 1.224 383 T CA -0.642 61.510 62.100 0.087 0.000 1.012 383 T CB 1.805 70.715 68.868 0.070 0.000 1.221 383 T HN 0.058 nan 8.240 nan 0.000 0.499 384 L N 2.830 124.022 121.223 -0.052 0.000 2.042 384 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 384 L C 2.545 179.336 176.870 -0.131 0.000 1.076 384 L CA 2.640 57.410 54.840 -0.117 0.000 0.749 384 L CB -0.838 41.160 42.059 -0.102 0.000 0.893 384 L HN 0.700 nan 8.230 nan 0.000 0.432 385 S N -0.471 115.183 115.700 -0.078 0.000 2.370 385 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 385 S C 1.358 175.908 174.600 -0.084 0.000 1.033 385 S CA 0.715 58.877 58.200 -0.065 0.000 1.011 385 S CB -1.120 62.062 63.200 -0.029 0.000 0.852 385 S HN 0.663 nan 8.310 nan 0.000 0.457 391 L N 1.329 122.526 121.223 -0.043 0.000 2.083 391 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 391 L C 2.124 178.893 176.870 -0.169 0.000 1.083 391 L CA 1.577 56.342 54.840 -0.125 0.000 0.752 391 L CB -0.806 41.266 42.059 0.022 0.000 0.899 391 L HN 0.051 nan 8.230 nan 0.000 0.433 392 L N -0.583 120.567 121.223 -0.122 0.000 2.156 392 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 392 L C 1.711 178.501 176.870 -0.133 0.000 1.095 392 L CA 0.859 55.641 54.840 -0.097 0.000 0.770 392 L CB -0.835 41.187 42.059 -0.062 0.000 0.914 392 L HN 0.515 nan 8.230 nan 0.000 0.439 393 G N 1.135 109.821 108.800 -0.189 0.000 2.153 393 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 393 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 393 G C 0.269 175.109 174.900 -0.099 0.000 0.994 393 G CA 0.733 45.723 45.100 -0.183 0.000 0.698 393 G HN 0.595 nan 8.290 nan 0.000 0.521 394 R N -2.466 117.992 120.500 -0.071 0.000 2.728 394 R HA 0.683 5.023 4.340 -0.000 0.000 0.274 394 R C -0.409 175.873 176.300 -0.030 0.000 1.030 394 R CA -1.239 54.836 56.100 -0.042 0.000 0.876 394 R CB 0.472 30.750 30.300 -0.037 0.000 1.259 394 R HN 0.693 nan 8.270 nan 0.000 0.468 395 L N 2.256 123.467 121.223 -0.019 0.000 2.667 395 L HA 0.184 4.524 4.340 -0.000 0.000 0.278 395 L C -2.258 174.602 176.870 -0.018 0.000 1.217 395 L CA -0.678 54.153 54.840 -0.014 0.000 0.935 395 L CB -0.247 41.807 42.059 -0.009 0.000 1.193 395 L HN 0.541 nan 8.230 nan 0.000 0.493 396 P HA 0.204 nan 4.420 nan 0.000 0.271 396 P C -1.412 175.879 177.300 -0.015 0.000 1.233 396 P CA -0.248 62.840 63.100 -0.020 0.000 0.789 396 P CB 0.509 32.195 31.700 -0.025 0.000 0.951 397 Q N -0.617 119.175 119.800 -0.014 0.000 2.423 397 Q HA 0.390 4.730 4.340 -0.000 0.000 0.278 397 Q C -0.688 175.306 176.000 -0.010 0.000 1.097 397 Q CA -0.793 55.004 55.803 -0.010 0.000 0.809 397 Q CB 1.489 30.222 28.738 -0.008 0.000 1.391 397 Q HN 0.294 nan 8.270 nan 0.000 0.428 398 T N 0.923 115.473 114.554 -0.007 0.000 2.908 398 T HA 0.263 4.613 4.350 -0.000 0.000 0.301 398 T C 1.124 175.820 174.700 -0.006 0.000 1.019 398 T CA 1.261 63.358 62.100 -0.006 0.000 1.152 398 T CB 0.158 69.024 68.868 -0.003 0.000 0.966 398 T HN 0.951 nan 8.240 nan 0.000 0.540 399 G N 2.912 111.707 108.800 -0.008 0.000 2.176 399 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 399 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 399 G C -0.060 174.831 174.900 -0.015 0.000 0.979 399 G CA -0.198 44.897 45.100 -0.009 0.000 0.641 399 G HN 0.716 nan 8.290 nan 0.000 0.530 400 D N 0.799 121.187 120.400 -0.019 0.000 2.455 400 D HA 0.401 5.041 4.640 -0.000 0.000 0.241 400 D C 0.910 177.180 176.300 -0.050 0.000 1.138 400 D CA 0.492 54.477 54.000 -0.026 0.000 0.877 400 D CB 0.538 41.323 40.800 -0.025 0.000 1.187 400 D HN 0.288 nan 8.370 nan 0.000 0.451 401 I N 1.552 122.082 120.570 -0.066 0.000 2.498 401 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 401 I C 0.357 176.361 176.117 -0.187 0.000 1.032 401 I CA -0.404 60.798 61.300 -0.162 0.000 1.073 401 I CB 1.943 39.833 38.000 -0.183 0.000 1.251 401 I HN 0.110 nan 8.210 nan 0.000 0.426 402 T N 5.486 119.867 114.554 -0.289 0.000 2.903 402 T HA 0.721 5.071 4.350 -0.000 0.000 0.299 402 T C -1.244 173.285 174.700 -0.285 0.000 1.093 402 T CA -0.284 61.734 62.100 -0.137 0.000 1.002 402 T CB 1.588 70.439 68.868 -0.028 0.000 1.127 402 T HN 0.217 nan 8.240 nan 0.000 0.488 403 F N 1.868 121.925 119.950 0.177 0.000 2.551 403 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 403 F C -0.646 175.360 175.800 0.342 0.000 1.089 403 F CA -0.848 57.278 58.000 0.210 0.000 0.915 403 F CB 1.820 40.896 39.000 0.127 0.000 1.186 403 F HN 0.422 nan 8.300 nan 0.000 0.456 404 W N 5.266 126.755 121.300 0.316 0.000 3.326 404 W HA 0.318 4.978 4.660 -0.000 0.000 0.333 404 W C -0.448 176.239 176.519 0.280 0.000 1.108 404 W CA -0.579 56.911 57.345 0.243 0.000 1.245 404 W CB 1.598 31.160 29.460 0.171 0.000 1.331 404 W HN 0.818 nan 8.180 nan 0.000 0.464 405 E N 1.221 121.056 120.200 -0.607 0.000 3.374 405 E HA -0.430 3.920 4.350 -0.000 0.000 0.375 405 E C 0.708 177.285 176.600 -0.039 0.000 1.535 405 E CA 1.791 57.996 56.400 -0.325 0.000 1.664 405 E CB -1.044 28.520 29.700 -0.227 0.000 1.707 405 E HN 0.646 nan 8.360 nan 0.000 0.469 406 N N 0.575 119.280 118.700 0.010 0.000 2.421 406 N HA -0.005 4.735 4.740 -0.000 0.000 0.201 406 N C -0.980 174.347 175.510 -0.304 0.000 1.198 406 N CA 0.085 53.028 53.050 -0.179 0.000 0.838 406 N CB 0.176 38.481 38.487 -0.303 0.000 1.011 406 N HN 0.151 nan 8.380 nan 0.000 0.463 407 W N 1.083 122.468 121.300 0.142 0.000 2.683 407 W HA 0.406 5.066 4.660 -0.000 0.000 0.329 407 W C -0.011 176.622 176.519 0.190 0.000 1.037 407 W CA -0.951 56.493 57.345 0.165 0.000 1.232 407 W CB 1.120 30.674 29.460 0.158 0.000 1.390 407 W HN -0.201 nan 8.180 nan 0.000 0.465 408 R N 3.861 124.554 120.500 0.322 0.000 2.254 408 R HA 0.573 4.913 4.340 -0.000 0.000 0.318 408 R C -1.135 175.191 176.300 0.043 0.000 1.031 408 R CA -0.342 55.762 56.100 0.006 0.000 0.905 408 R CB 0.479 30.782 30.300 0.005 0.000 1.050 408 R HN 0.675 nan 8.270 nan 0.000 0.456 409 L N 4.381 125.542 121.223 -0.103 0.000 2.316 409 L HA 0.398 4.738 4.340 -0.000 0.000 0.280 409 L C -0.333 176.482 176.870 -0.092 0.000 1.006 409 L CA -0.436 54.387 54.840 -0.029 0.000 0.836 409 L CB 1.694 43.755 42.059 0.004 0.000 1.221 409 L HN 0.655 nan 8.230 nan 0.000 0.418 410 E N 3.029 123.202 120.200 -0.045 0.000 2.158 410 E HA 0.362 4.712 4.350 -0.000 0.000 0.271 410 E C -1.031 175.555 176.600 -0.024 0.000 0.911 410 E CA -0.809 55.562 56.400 -0.048 0.000 0.767 410 E CB 2.052 31.733 29.700 -0.031 0.000 1.120 410 E HN 0.304 nan 8.360 nan 0.000 0.405 411 V N 7.446 127.343 119.914 -0.029 0.000 2.421 411 V HA 0.007 4.127 4.120 -0.000 0.000 0.271 411 V C 1.139 177.227 176.094 -0.010 0.000 1.031 411 V CA 0.485 62.774 62.300 -0.019 0.000 1.032 411 V CB -0.035 31.775 31.823 -0.022 0.000 1.009 411 V HN 0.683 nan 8.190 nan 0.000 0.477 412 I N 0.046 120.615 120.570 -0.002 0.000 4.181 412 I HA 0.555 4.725 4.170 -0.000 0.000 0.331 412 I C 0.441 176.560 176.117 0.003 0.000 1.312 412 I CA 0.254 61.556 61.300 0.003 0.000 1.146 412 I CB 0.646 38.652 38.000 0.010 0.000 1.074 412 I HN 0.577 nan 8.210 nan 0.000 0.402 416 S N 1.085 116.785 115.700 0.001 0.000 3.927 416 S HA -0.250 4.220 4.470 -0.000 0.000 0.618 416 S C 0.617 175.218 174.600 0.001 0.000 2.201 416 S CA 0.755 58.956 58.200 0.001 0.000 4.160 416 S CB -0.351 62.850 63.200 0.002 0.000 0.266 416 S HN 0.607 nan 8.310 nan 0.000 0.760 417 K N 2.532 122.933 120.400 0.002 0.000 2.681 417 K HA 0.377 4.697 4.320 -0.000 0.000 0.211 417 K C 0.193 176.794 176.600 0.001 0.000 1.075 417 K CA 0.174 56.462 56.287 0.002 0.000 1.141 417 K CB 0.274 32.776 32.500 0.003 0.000 0.896 417 K HN 0.336 nan 8.250 nan 0.000 0.470 418 R N 0.034 120.534 120.500 0.000 0.000 2.837 418 R HA 0.494 4.833 4.340 -0.000 0.000 0.271 418 R C -0.084 176.213 176.300 -0.005 0.000 0.993 418 R CA -0.967 55.132 56.100 -0.002 0.000 0.931 418 R CB 1.704 32.005 30.300 0.002 0.000 1.206 418 R HN -0.003 nan 8.270 nan 0.000 0.474 419 I N 1.493 122.057 120.570 -0.011 0.000 2.598 419 I HA -0.105 4.065 4.170 -0.000 0.000 0.284 419 I C 0.840 176.952 176.117 -0.010 0.000 1.140 419 I CA 0.646 61.938 61.300 -0.013 0.000 1.420 419 I CB 0.504 38.490 38.000 -0.024 0.000 1.387 419 I HN 0.693 nan 8.210 nan 0.000 0.553 420 D N 4.280 124.677 120.400 -0.006 0.000 2.379 420 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 420 D C 0.177 176.477 176.300 -0.000 0.000 1.006 420 D CA 0.865 54.864 54.000 -0.002 0.000 0.893 420 D CB 0.521 41.322 40.800 0.001 0.000 1.019 420 D HN 0.332 nan 8.370 nan 0.000 0.503 421 K N -0.411 119.990 120.400 0.000 0.000 2.523 421 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 421 K C -1.900 174.703 176.600 0.005 0.000 0.932 421 K CA -0.766 55.525 56.287 0.007 0.000 0.812 421 K CB 2.386 34.895 32.500 0.014 0.000 1.326 421 K HN -0.218 nan 8.250 nan 0.000 0.433 422 V N 3.787 123.707 119.914 0.011 0.000 2.656 422 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 422 V C -1.207 174.912 176.094 0.042 0.000 1.051 422 V CA -0.998 61.308 62.300 0.011 0.000 0.893 422 V CB 1.642 33.460 31.823 -0.009 0.000 0.999 422 V HN 0.690 nan 8.190 nan 0.000 0.426 423 L N 4.792 126.043 121.223 0.047 0.000 2.257 423 L HA 0.853 5.193 4.340 -0.000 0.000 0.290 423 L C 0.206 177.145 176.870 0.115 0.000 1.044 423 L CA -0.116 54.773 54.840 0.082 0.000 0.810 423 L CB 0.830 42.926 42.059 0.062 0.000 1.193 423 L HN 0.773 nan 8.230 nan 0.000 0.425 424 A N 3.821 126.756 122.820 0.193 0.000 2.273 424 A HA 0.795 5.115 4.320 -0.000 0.000 0.315 424 A C -0.342 177.556 177.584 0.524 0.000 1.256 424 A CA -0.376 51.846 52.037 0.308 0.000 0.851 424 A CB 0.544 19.631 19.000 0.146 0.000 1.172 424 A HN 0.718 nan 8.150 nan 0.000 0.508 425 T N 2.523 117.377 114.554 0.501 0.000 2.876 425 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 425 T C -0.260 174.514 174.700 0.124 0.000 1.014 425 T CA -0.680 61.624 62.100 0.341 0.000 0.986 425 T CB 1.354 70.320 68.868 0.162 0.000 1.021 425 T HN 0.627 nan 8.240 nan 0.000 0.458 426 K N 2.136 122.383 120.400 -0.255 0.000 2.326 426 K HA 0.368 4.688 4.320 -0.000 0.000 0.275 426 K C 0.205 176.665 176.600 -0.235 0.000 1.018 426 K CA -0.254 55.673 56.287 -0.599 0.000 0.962 426 K CB 0.790 32.929 32.500 -0.601 0.000 0.953 426 K HN 0.455 nan 8.250 nan 0.000 0.475 427 I N 0.000 120.446 120.570 -0.206 0.000 2.984 427 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 427 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 427 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 427 I HN 0.000 nan 8.210 nan 0.000 0.494