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_F 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 0.000 174.588 174.600 -0.019 0.000 1.055 343 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 343 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 344 N N 0.589 119.280 118.700 -0.015 0.000 2.494 344 N HA 0.867 5.607 4.740 -0.000 0.000 0.270 344 N C -1.651 173.869 175.510 0.017 0.000 1.285 344 N CA 0.165 53.217 53.050 0.004 0.000 0.812 344 N CB 2.188 40.686 38.487 0.018 0.000 1.557 344 N HN 0.937 nan 8.380 nan 0.000 0.487 345 A N 0.881 123.741 122.820 0.066 0.000 2.485 345 A HA 0.554 4.874 4.320 -0.000 0.000 0.285 345 A C -1.489 176.289 177.584 0.323 0.000 1.045 345 A CA -0.552 51.577 52.037 0.153 0.000 0.792 345 A CB 0.320 19.302 19.000 -0.029 0.000 1.307 345 A HN 0.883 nan 8.150 nan 0.000 0.406 346 V N 0.401 120.524 119.914 0.348 0.000 2.588 346 V HA 0.764 4.884 4.120 -0.000 0.000 0.304 346 V C -0.538 175.598 176.094 0.069 0.000 1.042 346 V CA -0.597 61.832 62.300 0.215 0.000 0.877 346 V CB 1.545 33.422 31.823 0.091 0.000 0.996 346 V HN 0.977 nan 8.190 nan 0.000 0.425 347 Q N 3.800 123.430 119.800 -0.284 0.000 2.278 347 Q HA 0.497 4.837 4.340 -0.000 0.000 0.257 347 Q C 0.024 175.820 176.000 -0.341 0.000 0.928 347 Q CA -0.668 54.709 55.803 -0.709 0.000 0.932 347 Q CB 1.252 29.216 28.738 -1.289 0.000 1.221 347 Q HN 0.848 nan 8.270 nan 0.000 0.434 348 R N 2.003 122.344 120.500 -0.264 0.000 2.738 348 R HA -0.021 4.319 4.340 -0.000 0.000 0.268 348 R C 0.901 177.103 176.300 -0.163 0.000 1.062 348 R CA -0.385 55.622 56.100 -0.155 0.000 1.158 348 R CB 0.508 30.751 30.300 -0.094 0.000 1.046 348 R HN 0.715 nan 8.270 nan 0.000 0.493 349 E N 1.569 121.707 120.200 -0.103 0.000 2.153 349 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 349 E C 1.111 177.665 176.600 -0.078 0.000 0.988 349 E CA 1.474 57.822 56.400 -0.086 0.000 0.811 349 E CB -0.177 29.490 29.700 -0.055 0.000 0.746 349 E HN 0.626 nan 8.360 nan 0.000 0.466 350 D N -0.725 119.636 120.400 -0.066 0.000 2.378 350 D HA -0.023 4.617 4.640 -0.000 0.000 0.227 350 D C 1.332 177.599 176.300 -0.055 0.000 1.012 350 D CA 1.020 54.992 54.000 -0.047 0.000 0.905 350 D CB -0.054 40.730 40.800 -0.026 0.000 0.895 350 D HN 0.219 nan 8.370 nan 0.000 0.532 351 G N -0.337 108.398 108.800 -0.108 0.000 2.232 351 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 351 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 351 G C 0.482 175.291 174.900 -0.152 0.000 0.996 351 G CA 0.307 45.332 45.100 -0.125 0.000 0.626 351 G HN 0.870 nan 8.290 nan 0.000 0.509 352 S N -0.731 114.923 115.700 -0.077 0.000 2.600 352 S HA 0.586 5.056 4.470 -0.000 0.000 0.265 352 S C -0.330 174.211 174.600 -0.097 0.000 1.325 352 S CA -0.039 58.193 58.200 0.054 0.000 1.002 352 S CB 1.049 64.315 63.200 0.110 0.000 0.921 352 S HN 0.549 nan 8.310 nan 0.000 0.554 353 W N 0.617 121.990 121.300 0.121 0.000 2.532 353 W HA 0.548 5.208 4.660 -0.000 0.000 0.321 353 W C -0.931 175.594 176.519 0.010 0.000 1.037 353 W CA -0.842 56.524 57.345 0.035 0.000 1.220 353 W CB 1.346 30.777 29.460 -0.048 0.000 1.361 353 W HN 0.498 nan 8.180 nan 0.000 0.468 354 L N 5.131 126.498 121.223 0.240 0.000 2.260 354 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 354 L C -0.291 176.672 176.870 0.154 0.000 1.057 354 L CA -0.365 54.567 54.840 0.154 0.000 0.811 354 L CB 0.116 42.230 42.059 0.092 0.000 1.184 354 L HN 0.247 nan 8.230 nan 0.000 0.429 355 L N 2.680 123.955 121.223 0.087 0.000 2.365 355 L HA 0.413 4.753 4.340 -0.000 0.000 0.273 355 L C -0.388 176.488 176.870 0.009 0.000 1.000 355 L CA -0.775 54.084 54.840 0.031 0.000 0.819 355 L CB 2.240 44.279 42.059 -0.033 0.000 1.284 355 L HN 0.448 nan 8.230 nan 0.000 0.418 356 D N 1.293 121.693 120.400 0.001 0.000 2.424 356 D HA 0.149 4.789 4.640 -0.000 0.000 0.244 356 D C 1.257 177.545 176.300 -0.019 0.000 1.134 356 D CA 0.656 54.654 54.000 -0.004 0.000 0.881 356 D CB 1.774 42.572 40.800 -0.003 0.000 1.191 356 D HN 0.653 nan 8.370 nan 0.000 0.445 357 G N 2.843 111.634 108.800 -0.016 0.000 2.450 357 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 357 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 357 G C 1.243 176.131 174.900 -0.020 0.000 1.130 357 G CA 0.414 45.500 45.100 -0.023 0.000 0.760 357 G HN 0.566 nan 8.290 nan 0.000 0.557 358 L N 0.439 121.655 121.223 -0.011 0.000 2.612 358 L HA 0.371 4.711 4.340 -0.000 0.000 0.230 358 L C 1.084 177.949 176.870 -0.008 0.000 1.140 358 L CA -0.551 54.287 54.840 -0.003 0.000 0.896 358 L CB -0.187 41.873 42.059 0.002 0.000 1.065 358 L HN 0.156 nan 8.230 nan 0.000 0.447 359 I N 1.655 122.211 120.570 -0.024 0.000 2.826 359 I HA -0.029 4.141 4.170 -0.000 0.000 0.295 359 I C 1.000 177.101 176.117 -0.026 0.000 1.213 359 I CA -0.030 61.248 61.300 -0.037 0.000 1.436 359 I CB 0.634 38.593 38.000 -0.069 0.000 1.348 359 I HN 0.118 nan 8.210 nan 0.000 0.570 360 A N 6.240 129.047 122.820 -0.022 0.000 2.332 360 A HA 0.285 4.605 4.320 -0.000 0.000 0.258 360 A C 1.152 178.727 177.584 -0.014 0.000 1.087 360 A CA -0.510 51.527 52.037 -0.001 0.000 0.802 360 A CB 0.918 19.914 19.000 -0.007 0.000 1.042 360 A HN 0.736 nan 8.150 nan 0.000 0.489 361 V N 1.794 121.714 119.914 0.012 0.000 2.252 361 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 361 V C -0.421 175.653 176.094 -0.033 0.000 1.056 361 V CA 2.798 65.095 62.300 -0.005 0.000 1.022 361 V CB -1.805 30.017 31.823 -0.002 0.000 0.641 361 V HN 0.810 nan 8.190 nan 0.000 0.445 362 P HA -0.200 nan 4.420 nan 0.000 0.215 362 P C 1.728 178.992 177.300 -0.060 0.000 1.157 362 P CA 1.731 64.807 63.100 -0.040 0.000 0.868 362 P CB -0.002 31.678 31.700 -0.034 0.000 0.788 363 E N -0.786 119.373 120.200 -0.069 0.000 2.110 363 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 363 E C 1.867 178.376 176.600 -0.153 0.000 0.988 363 E CA 0.626 56.966 56.400 -0.099 0.000 0.804 363 E CB -0.493 29.154 29.700 -0.087 0.000 0.745 363 E HN -0.003 nan 8.360 nan 0.000 0.458 364 L N 1.551 122.688 121.223 -0.143 0.000 2.017 364 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 364 L C 2.034 178.779 176.870 -0.207 0.000 1.073 364 L CA 1.839 56.561 54.840 -0.197 0.000 0.745 364 L CB -0.289 41.684 42.059 -0.144 0.000 0.894 364 L HN -0.027 nan 8.230 nan 0.000 0.432 365 K N -0.645 119.683 120.400 -0.119 0.000 2.057 365 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 365 K C 1.907 178.449 176.600 -0.097 0.000 1.049 365 K CA 1.581 57.824 56.287 -0.074 0.000 0.931 365 K CB -0.489 31.999 32.500 -0.020 0.000 0.714 365 K HN 0.388 nan 8.250 nan 0.000 0.440 366 D N 0.590 120.923 120.400 -0.111 0.000 2.084 366 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 366 D C 1.718 177.911 176.300 -0.178 0.000 0.990 366 D CA 1.493 55.429 54.000 -0.106 0.000 0.826 366 D CB -0.122 40.622 40.800 -0.094 0.000 0.971 366 D HN 0.065 nan 8.370 nan 0.000 0.453 367 T N 0.368 114.733 114.554 -0.315 0.000 2.684 367 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 367 T C 1.872 176.174 174.700 -0.664 0.000 1.036 367 T CA 0.877 62.619 62.100 -0.597 0.000 1.148 367 T CB -0.212 68.173 68.868 -0.805 0.000 0.863 367 T HN 0.174 nan 8.240 nan 0.000 0.436 368 L N 0.400 121.272 121.223 -0.585 0.000 2.592 368 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 368 L C 1.665 178.531 176.870 -0.007 0.000 1.127 368 L CA 0.095 54.581 54.840 -0.590 0.000 0.884 368 L CB -0.583 40.835 42.059 -1.069 0.000 1.065 368 L HN 0.482 nan 8.230 nan 0.000 0.457 369 G N 1.584 110.384 108.800 -0.000 0.000 2.323 369 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 369 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 369 G C 0.141 175.126 174.900 0.142 0.000 1.040 369 G CA -0.047 45.115 45.100 0.104 0.000 0.942 369 G HN 0.269 nan 8.290 nan 0.000 0.506 370 L N -1.092 120.189 121.223 0.097 0.000 2.397 370 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 370 L C 1.961 178.908 176.870 0.129 0.000 1.148 370 L CA -0.543 54.393 54.840 0.159 0.000 0.825 370 L CB 0.732 42.902 42.059 0.185 0.000 1.117 370 L HN 0.240 nan 8.230 nan 0.000 0.456 371 R N 1.693 122.270 120.500 0.129 0.000 2.093 371 R HA 0.162 4.502 4.340 -0.000 0.000 0.224 371 R C 0.279 176.655 176.300 0.127 0.000 1.101 371 R CA 0.976 57.132 56.100 0.094 0.000 0.979 371 R CB 0.330 30.664 30.300 0.057 0.000 0.877 371 R HN 0.846 nan 8.270 nan 0.000 0.441 372 A N -0.707 122.249 122.820 0.227 0.000 2.568 372 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 372 A C -1.281 176.592 177.584 0.480 0.000 1.159 372 A CA -0.596 51.610 52.037 0.281 0.000 0.679 372 A CB 1.358 20.520 19.000 0.270 0.000 1.285 372 A HN 0.009 nan 8.150 nan 0.000 0.428 373 V N -2.655 117.407 119.914 0.246 0.000 3.040 373 V HA 0.869 4.989 4.120 -0.000 0.000 0.312 373 V C -3.014 172.908 176.094 -0.286 0.000 1.115 373 V CA -2.626 59.613 62.300 -0.101 0.000 0.998 373 V CB 1.585 33.340 31.823 -0.112 0.000 1.042 373 V HN 0.712 nan 8.190 nan 0.000 0.433 374 P HA 0.192 nan 4.420 nan 0.000 0.268 374 P C -0.131 176.819 177.300 -0.584 0.000 1.205 374 P CA 0.664 63.349 63.100 -0.691 0.000 0.771 374 P CB 0.249 31.368 31.700 -0.967 0.000 0.858 375 E N -1.203 118.683 120.200 -0.522 0.000 2.791 375 E HA -0.202 4.148 4.350 -0.000 0.000 0.271 375 E C -0.165 176.198 176.600 -0.395 0.000 1.044 375 E CA 0.872 56.984 56.400 -0.478 0.000 0.814 375 E CB -1.660 27.605 29.700 -0.725 0.000 1.400 375 E HN 0.609 nan 8.360 nan 0.000 0.423 376 E N 0.728 120.759 120.200 -0.281 0.000 2.608 376 E HA -0.079 4.271 4.350 -0.000 0.000 0.259 376 E C 0.635 177.121 176.600 -0.190 0.000 0.951 376 E CA 0.761 57.026 56.400 -0.224 0.000 0.945 376 E CB 0.180 29.817 29.700 -0.105 0.000 0.916 376 E HN 0.192 nan 8.360 nan 0.000 0.477 377 E N 1.515 121.596 120.200 -0.197 0.000 2.971 377 E HA -0.279 4.071 4.350 -0.000 0.000 0.278 377 E C 0.335 176.848 176.600 -0.145 0.000 1.009 377 E CA 0.869 57.184 56.400 -0.142 0.000 0.862 377 E CB -0.420 29.227 29.700 -0.087 0.000 1.436 377 E HN 0.407 nan 8.360 nan 0.000 0.434 378 K N -0.548 119.726 120.400 -0.210 0.000 2.367 378 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 378 K C 1.157 177.643 176.600 -0.191 0.000 1.027 378 K CA 0.528 56.709 56.287 -0.177 0.000 1.075 378 K CB 0.753 33.142 32.500 -0.185 0.000 0.845 378 K HN 0.294 nan 8.250 nan 0.000 0.529 379 G N 1.824 110.464 108.800 -0.268 0.000 2.273 379 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.280 379 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.280 379 G C 0.673 175.366 174.900 -0.345 0.000 1.047 379 G CA 0.402 45.339 45.100 -0.271 0.000 0.869 379 G HN 0.140 nan 8.290 nan 0.000 0.502 380 V N -1.239 118.404 119.914 -0.452 0.000 2.488 380 V HA 0.263 4.383 4.120 -0.000 0.000 0.246 380 V C 1.013 176.976 176.094 -0.218 0.000 1.046 380 V CA 2.098 64.239 62.300 -0.264 0.000 1.053 380 V CB -0.742 30.967 31.823 -0.190 0.000 0.679 380 V HN 1.013 nan 8.190 nan 0.000 0.458 381 Y N -3.519 116.515 120.300 -0.444 0.000 2.670 381 Y HA 0.669 5.219 4.550 -0.000 0.000 0.334 381 Y C 0.007 175.514 175.900 -0.655 0.000 1.185 381 Y CA -1.294 56.569 58.100 -0.394 0.000 1.053 381 Y CB 0.938 39.279 38.460 -0.198 0.000 1.298 381 Y HN -0.067 nan 8.280 nan 0.000 0.459 382 H N -0.459 118.685 119.070 0.123 0.000 3.540 382 H HA 0.230 4.785 4.556 -0.000 0.000 0.259 382 H C -0.388 174.988 175.328 0.080 0.000 1.197 382 H CA 0.698 56.754 56.048 0.014 0.000 1.136 382 H CB 1.150 30.896 29.762 -0.027 0.000 1.605 382 H HN 0.835 nan 8.280 nan 0.000 0.657 383 T N -2.114 112.576 114.554 0.228 0.000 2.901 383 T HA 0.261 4.611 4.350 -0.000 0.000 0.293 383 T C 1.021 175.747 174.700 0.043 0.000 1.084 383 T CA -0.796 61.368 62.100 0.108 0.000 1.008 383 T CB 2.096 71.002 68.868 0.063 0.000 1.170 383 T HN -0.057 nan 8.240 nan 0.000 0.509 384 L N 1.533 122.739 121.223 -0.028 0.000 2.079 384 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 384 L C 2.660 179.454 176.870 -0.126 0.000 1.081 384 L CA 2.518 57.298 54.840 -0.100 0.000 0.752 384 L CB -1.186 40.818 42.059 -0.092 0.000 0.896 384 L HN 0.920 nan 8.230 nan 0.000 0.433 385 S N -0.577 115.078 115.700 -0.075 0.000 2.353 385 S HA -0.048 4.422 4.470 -0.000 0.000 0.222 385 S C 1.336 175.874 174.600 -0.104 0.000 1.035 385 S CA 0.806 58.965 58.200 -0.069 0.000 1.025 385 S CB -1.059 62.123 63.200 -0.030 0.000 0.902 385 S HN 0.677 nan 8.310 nan 0.000 0.440 391 L N 1.358 122.620 121.223 0.066 0.000 2.083 391 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 391 L C 2.078 178.882 176.870 -0.109 0.000 1.083 391 L CA 1.478 56.325 54.840 0.013 0.000 0.752 391 L CB -0.671 41.449 42.059 0.101 0.000 0.899 391 L HN 0.084 nan 8.230 nan 0.000 0.433 392 L N -0.770 120.393 121.223 -0.100 0.000 2.313 392 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 392 L C 1.565 178.354 176.870 -0.136 0.000 1.119 392 L CA 0.754 55.541 54.840 -0.088 0.000 0.809 392 L CB -0.519 41.503 42.059 -0.062 0.000 0.933 392 L HN 0.511 nan 8.230 nan 0.000 0.449 393 G N 1.134 109.807 108.800 -0.212 0.000 2.136 393 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.242 393 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.242 393 G C 0.245 175.059 174.900 -0.143 0.000 0.989 393 G CA 0.524 45.483 45.100 -0.236 0.000 0.682 393 G HN 0.567 nan 8.290 nan 0.000 0.522 394 R N -2.565 117.873 120.500 -0.104 0.000 2.780 394 R HA 0.621 4.961 4.340 -0.000 0.000 0.280 394 R C -0.731 175.538 176.300 -0.050 0.000 1.016 394 R CA -1.196 54.864 56.100 -0.066 0.000 0.854 394 R CB 0.314 30.581 30.300 -0.054 0.000 1.293 394 R HN 0.656 nan 8.270 nan 0.000 0.483 395 L N 2.181 123.383 121.223 -0.035 0.000 2.559 395 L HA 0.249 4.589 4.340 -0.000 0.000 0.274 395 L C -2.221 174.631 176.870 -0.029 0.000 1.205 395 L CA -0.804 54.020 54.840 -0.027 0.000 0.907 395 L CB 0.004 42.052 42.059 -0.018 0.000 1.153 395 L HN 0.514 nan 8.230 nan 0.000 0.490 396 P HA 0.181 nan 4.420 nan 0.000 0.272 396 P C -1.430 175.856 177.300 -0.022 0.000 1.223 396 P CA -0.239 62.843 63.100 -0.030 0.000 0.784 396 P CB 0.551 32.229 31.700 -0.036 0.000 0.923 397 Q N 0.039 119.827 119.800 -0.020 0.000 2.394 397 Q HA 0.355 4.695 4.340 -0.000 0.000 0.273 397 Q C -0.591 175.401 176.000 -0.013 0.000 1.089 397 Q CA -0.826 54.969 55.803 -0.014 0.000 0.812 397 Q CB 1.498 30.230 28.738 -0.011 0.000 1.353 397 Q HN 0.297 nan 8.270 nan 0.000 0.438 398 T N 1.100 115.648 114.554 -0.010 0.000 2.831 398 T HA 0.252 4.602 4.350 -0.000 0.000 0.291 398 T C 1.053 175.749 174.700 -0.006 0.000 0.981 398 T CA 1.425 63.521 62.100 -0.008 0.000 1.174 398 T CB 0.090 68.955 68.868 -0.004 0.000 0.929 398 T HN 0.963 nan 8.240 nan 0.000 0.532 399 G N 3.543 112.339 108.800 -0.007 0.000 2.278 399 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.210 399 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.210 399 G C -0.057 174.838 174.900 -0.009 0.000 1.000 399 G CA -0.480 44.618 45.100 -0.004 0.000 0.635 399 G HN 0.644 nan 8.290 nan 0.000 0.495 400 D N 1.148 121.538 120.400 -0.016 0.000 2.399 400 D HA 0.481 5.121 4.640 -0.000 0.000 0.241 400 D C 0.519 176.790 176.300 -0.048 0.000 1.133 400 D CA 0.456 54.442 54.000 -0.023 0.000 0.890 400 D CB 0.819 41.603 40.800 -0.027 0.000 1.201 400 D HN 0.200 nan 8.370 nan 0.000 0.432 401 I N 1.152 121.684 120.570 -0.064 0.000 2.533 401 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 401 I C 0.542 176.520 176.117 -0.232 0.000 1.056 401 I CA -0.448 60.751 61.300 -0.168 0.000 1.057 401 I CB 1.380 39.291 38.000 -0.149 0.000 1.240 401 I HN 0.197 nan 8.210 nan 0.000 0.423 402 T N 5.233 119.564 114.554 -0.371 0.000 2.831 402 T HA 0.838 5.188 4.350 -0.000 0.000 0.287 402 T C -1.677 172.681 174.700 -0.570 0.000 1.070 402 T CA -0.257 61.669 62.100 -0.290 0.000 1.010 402 T CB 1.387 70.231 68.868 -0.040 0.000 1.264 402 T HN 0.229 nan 8.240 nan 0.000 0.532 403 F N 1.061 121.123 119.950 0.186 0.000 2.608 403 F HA 0.666 5.193 4.527 -0.000 0.000 0.309 403 F C -0.966 175.064 175.800 0.383 0.000 1.103 403 F CA -0.908 57.233 58.000 0.235 0.000 0.954 403 F CB 1.893 40.987 39.000 0.157 0.000 1.267 403 F HN 0.527 nan 8.300 nan 0.000 0.444 404 W N 5.110 126.597 121.300 0.312 0.000 3.615 404 W HA 0.336 4.996 4.660 -0.000 0.000 0.319 404 W C -0.451 176.233 176.519 0.275 0.000 1.172 404 W CA -0.490 57.002 57.345 0.245 0.000 1.240 404 W CB 1.699 31.267 29.460 0.180 0.000 1.313 404 W HN 0.839 nan 8.180 nan 0.000 0.487 405 E N 1.535 121.434 120.200 -0.501 0.000 3.289 405 E HA -0.387 3.963 4.350 -0.000 0.000 0.386 405 E C 0.708 177.266 176.600 -0.070 0.000 1.526 405 E CA 1.990 58.181 56.400 -0.348 0.000 1.519 405 E CB -1.078 28.450 29.700 -0.287 0.000 1.657 405 E HN 0.604 nan 8.360 nan 0.000 0.479 406 N N 0.231 118.918 118.700 -0.021 0.000 2.383 406 N HA 0.033 4.773 4.740 -0.000 0.000 0.192 406 N C -0.502 174.755 175.510 -0.422 0.000 1.141 406 N CA 0.401 53.291 53.050 -0.266 0.000 0.851 406 N CB 0.155 38.387 38.487 -0.426 0.000 0.976 406 N HN 0.155 nan 8.380 nan 0.000 0.465 407 W N 1.165 122.543 121.300 0.130 0.000 2.702 407 W HA 0.414 5.074 4.660 -0.000 0.000 0.331 407 W C 0.433 177.066 176.519 0.189 0.000 1.049 407 W CA -0.848 56.591 57.345 0.157 0.000 1.230 407 W CB 1.234 30.782 29.460 0.146 0.000 1.408 407 W HN -0.318 nan 8.180 nan 0.000 0.492 408 R N 3.550 124.253 120.500 0.339 0.000 2.297 408 R HA 0.588 4.928 4.340 -0.000 0.000 0.308 408 R C -1.225 175.103 176.300 0.048 0.000 1.029 408 R CA -0.382 55.760 56.100 0.071 0.000 0.929 408 R CB 0.529 30.896 30.300 0.112 0.000 1.046 408 R HN 0.723 nan 8.270 nan 0.000 0.461 409 L N 4.484 125.619 121.223 -0.146 0.000 2.342 409 L HA 0.414 4.754 4.340 -0.000 0.000 0.276 409 L C -0.594 176.208 176.870 -0.113 0.000 0.997 409 L CA -0.518 54.288 54.840 -0.057 0.000 0.838 409 L CB 1.959 44.001 42.059 -0.028 0.000 1.224 409 L HN 0.591 nan 8.230 nan 0.000 0.416 410 E N 2.656 122.826 120.200 -0.049 0.000 2.166 410 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 410 E C -0.871 175.713 176.600 -0.027 0.000 0.941 410 E CA -0.842 55.530 56.400 -0.047 0.000 0.784 410 E CB 2.835 32.525 29.700 -0.018 0.000 1.115 410 E HN 0.217 nan 8.360 nan 0.000 0.399 411 V N 5.313 125.207 119.914 -0.033 0.000 2.415 411 V HA -0.020 4.100 4.120 -0.000 0.000 0.267 411 V C 1.028 177.116 176.094 -0.011 0.000 1.042 411 V CA 0.150 62.436 62.300 -0.023 0.000 1.000 411 V CB 0.165 31.972 31.823 -0.027 0.000 1.015 411 V HN 0.769 nan 8.190 nan 0.000 0.478 412 I N 2.314 122.882 120.570 -0.004 0.000 2.867 412 I HA 0.216 4.386 4.170 -0.000 0.000 0.265 412 I C 0.771 176.888 176.117 0.001 0.000 1.162 412 I CA 1.080 62.381 61.300 0.002 0.000 1.471 412 I CB -0.150 37.856 38.000 0.010 0.000 1.123 412 I HN 0.687 nan 8.210 nan 0.000 0.440 416 S N 2.477 118.176 115.700 -0.001 0.000 4.150 416 S HA -0.363 4.107 4.470 -0.000 0.000 0.541 416 S C 1.309 175.908 174.600 -0.002 0.000 1.860 416 S CA 1.462 59.661 58.200 -0.001 0.000 4.226 416 S CB -0.715 62.485 63.200 0.000 0.000 0.445 416 S HN 0.623 nan 8.310 nan 0.000 0.470 417 K N 2.372 122.771 120.400 -0.000 0.000 2.504 417 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 417 K C 0.815 177.415 176.600 -0.001 0.000 1.036 417 K CA 0.680 56.967 56.287 -0.000 0.000 0.984 417 K CB -0.010 32.492 32.500 0.003 0.000 0.788 417 K HN 0.316 nan 8.250 nan 0.000 0.488 418 R N 0.054 120.553 120.500 -0.002 0.000 2.888 418 R HA 0.421 4.761 4.340 -0.000 0.000 0.266 418 R C -0.454 175.841 176.300 -0.009 0.000 1.020 418 R CA -0.917 55.181 56.100 -0.004 0.000 0.963 418 R CB 1.486 31.787 30.300 0.001 0.000 1.197 418 R HN -0.083 nan 8.270 nan 0.000 0.481 419 I N 1.191 121.752 120.570 -0.015 0.000 2.496 419 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 419 I C 0.870 176.980 176.117 -0.012 0.000 1.080 419 I CA 0.350 61.640 61.300 -0.017 0.000 1.404 419 I CB 0.818 38.801 38.000 -0.028 0.000 1.403 419 I HN 0.721 nan 8.210 nan 0.000 0.539 420 D N 4.836 125.232 120.400 -0.008 0.000 2.197 420 D HA 0.046 4.686 4.640 -0.000 0.000 0.212 420 D C 0.203 176.501 176.300 -0.003 0.000 0.963 420 D CA 1.446 55.444 54.000 -0.004 0.000 0.864 420 D CB 0.560 41.360 40.800 -0.001 0.000 1.009 420 D HN 0.206 nan 8.370 nan 0.000 0.479 421 K N 0.027 120.426 120.400 -0.002 0.000 2.501 421 K HA 0.440 4.760 4.320 -0.000 0.000 0.252 421 K C -1.504 175.096 176.600 0.001 0.000 0.934 421 K CA -0.788 55.502 56.287 0.003 0.000 0.797 421 K CB 2.810 35.316 32.500 0.011 0.000 1.270 421 K HN -0.152 nan 8.250 nan 0.000 0.431 422 V N 2.939 122.855 119.914 0.004 0.000 2.680 422 V HA 0.422 4.542 4.120 -0.000 0.000 0.309 422 V C -0.727 175.388 176.094 0.034 0.000 1.052 422 V CA -1.066 61.237 62.300 0.004 0.000 0.908 422 V CB 2.065 33.878 31.823 -0.017 0.000 1.001 422 V HN 0.571 nan 8.190 nan 0.000 0.431 423 L N 4.346 125.594 121.223 0.043 0.000 2.265 423 L HA 0.824 5.164 4.340 -0.000 0.000 0.289 423 L C 0.227 177.165 176.870 0.113 0.000 1.033 423 L CA -0.123 54.766 54.840 0.081 0.000 0.814 423 L CB 0.861 42.959 42.059 0.066 0.000 1.203 423 L HN 0.781 nan 8.230 nan 0.000 0.423 424 A N 3.687 126.618 122.820 0.185 0.000 2.258 424 A HA 0.766 5.086 4.320 -0.000 0.000 0.316 424 A C -0.352 177.558 177.584 0.544 0.000 1.279 424 A CA -0.381 51.829 52.037 0.289 0.000 0.876 424 A CB 0.414 19.466 19.000 0.088 0.000 1.170 424 A HN 0.689 nan 8.150 nan 0.000 0.520 425 T N 2.317 117.188 114.554 0.529 0.000 2.824 425 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 425 T C -0.121 174.704 174.700 0.208 0.000 0.993 425 T CA -0.559 61.773 62.100 0.386 0.000 0.967 425 T CB 1.275 70.255 68.868 0.186 0.000 0.960 425 T HN 0.624 nan 8.240 nan 0.000 0.441 426 K N 3.845 124.131 120.400 -0.191 0.000 2.412 426 K HA 0.189 4.509 4.320 -0.000 0.000 0.284 426 K C 0.541 176.984 176.600 -0.261 0.000 1.046 426 K CA -0.304 55.595 56.287 -0.646 0.000 0.999 426 K CB 0.209 32.289 32.500 -0.701 0.000 0.941 426 K HN 0.435 nan 8.250 nan 0.000 0.474 427 I N 0.000 120.441 120.570 -0.215 0.000 2.984 427 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 427 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 427 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 427 I HN 0.000 nan 8.210 nan 0.000 0.494