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_A DATA FIRST_RESID 343 DATA SEQUENCE SNAVQREDGS WLLDGLIAVP ELKDTLGLRA VPEEEKGVYH TLSGXIXWLL DATA SEQUENCE GRLPQTGDIT FWENWRLEVI DXDSKRIDKV LATKID 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 0.000 174.596 174.600 -0.007 0.000 1.055 343 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 343 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 344 N N 2.461 121.165 118.700 0.007 0.000 2.399 344 N HA 0.636 5.376 4.740 0.000 0.000 0.250 344 N C -0.116 175.414 175.510 0.034 0.000 1.272 344 N CA 0.494 53.558 53.050 0.024 0.000 0.928 344 N CB 1.017 39.526 38.487 0.037 0.000 1.158 344 N HN 0.518 nan 8.380 nan 0.000 0.463 345 A N 0.437 123.301 122.820 0.074 0.000 2.498 345 A HA 0.725 5.045 4.320 0.000 0.000 0.298 345 A C -1.269 176.499 177.584 0.306 0.000 1.075 345 A CA -0.517 51.622 52.037 0.170 0.000 0.714 345 A CB 1.383 20.417 19.000 0.056 0.000 1.299 345 A HN 0.315 nan 8.150 nan 0.000 0.407 346 V N 1.194 121.353 119.914 0.408 0.000 2.752 346 V HA 0.364 4.484 4.120 0.000 0.000 0.302 346 V C -0.549 175.557 176.094 0.021 0.000 1.133 346 V CA -0.434 61.986 62.300 0.200 0.000 0.919 346 V CB 1.706 33.582 31.823 0.088 0.000 1.026 346 V HN 1.004 nan 8.190 nan 0.000 0.429 347 Q N 3.889 123.417 119.800 -0.452 0.000 2.322 347 Q HA 0.542 4.882 4.340 0.000 0.000 0.256 347 Q C 0.136 175.865 176.000 -0.451 0.000 0.960 347 Q CA -0.493 54.718 55.803 -0.986 0.000 0.934 347 Q CB 1.014 28.856 28.738 -1.494 0.000 1.200 347 Q HN 0.656 nan 8.270 nan 0.000 0.435 348 R N 1.626 121.922 120.500 -0.339 0.000 2.738 348 R HA 0.020 4.360 4.340 0.000 0.000 0.275 348 R C 1.022 177.220 176.300 -0.170 0.000 1.121 348 R CA -0.362 55.629 56.100 -0.181 0.000 1.207 348 R CB 0.420 30.656 30.300 -0.107 0.000 1.141 348 R HN 0.676 nan 8.270 nan 0.000 0.571 349 E N 1.039 121.177 120.200 -0.103 0.000 2.265 349 E HA -0.174 4.176 4.350 0.000 0.000 0.196 349 E C 0.460 177.016 176.600 -0.073 0.000 0.996 349 E CA 1.332 57.685 56.400 -0.080 0.000 0.832 349 E CB -0.126 29.543 29.700 -0.051 0.000 0.756 349 E HN 0.571 nan 8.360 nan 0.000 0.491 350 D N -1.663 118.694 120.400 -0.072 0.000 2.402 350 D HA 0.176 4.816 4.640 0.000 0.000 0.216 350 D C 1.232 177.502 176.300 -0.051 0.000 1.128 350 D CA 0.463 54.434 54.000 -0.048 0.000 0.833 350 D CB 0.495 41.280 40.800 -0.025 0.000 0.971 350 D HN 0.107 nan 8.370 nan 0.000 0.503 351 G N 0.285 109.022 108.800 -0.105 0.000 2.258 351 G HA2 -0.300 3.660 3.960 0.000 0.000 0.233 351 G HA3 -0.300 3.660 3.960 0.000 0.000 0.233 351 G C 0.552 175.368 174.900 -0.140 0.000 1.006 351 G CA 0.263 45.299 45.100 -0.107 0.000 0.620 351 G HN 0.896 nan 8.290 nan 0.000 0.511 352 S N -0.603 115.055 115.700 -0.070 0.000 2.600 352 S HA 0.553 5.023 4.470 0.000 0.000 0.265 352 S C -0.272 174.264 174.600 -0.106 0.000 1.325 352 S CA 0.160 58.396 58.200 0.060 0.000 1.002 352 S CB 0.934 64.199 63.200 0.108 0.000 0.921 352 S HN 0.593 nan 8.310 nan 0.000 0.554 353 W N 0.655 122.025 121.300 0.117 0.000 2.587 353 W HA 0.563 5.223 4.660 -0.000 0.000 0.324 353 W C -0.563 175.959 176.519 0.006 0.000 1.040 353 W CA -0.821 56.544 57.345 0.032 0.000 1.222 353 W CB 1.488 30.918 29.460 -0.051 0.000 1.381 353 W HN 0.526 nan 8.180 nan 0.000 0.483 354 L N 4.889 126.251 121.223 0.232 0.000 2.264 354 L HA 0.461 4.801 4.340 0.000 0.000 0.289 354 L C -0.975 175.986 176.870 0.151 0.000 1.044 354 L CA -0.806 54.121 54.840 0.145 0.000 0.807 354 L CB 0.586 42.696 42.059 0.085 0.000 1.192 354 L HN 0.192 nan 8.230 nan 0.000 0.425 355 L N 3.532 124.804 121.223 0.080 0.000 2.381 355 L HA 0.442 4.782 4.340 0.000 0.000 0.268 355 L C -0.016 176.858 176.870 0.007 0.000 0.997 355 L CA -0.604 54.253 54.840 0.029 0.000 0.818 355 L CB 1.592 43.630 42.059 -0.036 0.000 1.310 355 L HN 0.429 nan 8.230 nan 0.000 0.416 356 D N 1.005 121.405 120.400 0.000 0.000 2.424 356 D HA 0.106 4.746 4.640 0.000 0.000 0.244 356 D C 1.125 177.413 176.300 -0.020 0.000 1.134 356 D CA 0.521 54.518 54.000 -0.005 0.000 0.881 356 D CB 1.942 42.740 40.800 -0.004 0.000 1.191 356 D HN 0.748 nan 8.370 nan 0.000 0.445 357 G N 2.934 111.724 108.800 -0.017 0.000 2.471 357 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 357 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 357 G C 1.454 176.342 174.900 -0.019 0.000 1.125 357 G CA 0.194 45.279 45.100 -0.025 0.000 0.775 357 G HN 0.560 nan 8.290 nan 0.000 0.548 358 L N 0.607 121.824 121.223 -0.011 0.000 2.629 358 L HA 0.395 4.735 4.340 0.000 0.000 0.230 358 L C 0.898 177.764 176.870 -0.007 0.000 1.151 358 L CA -0.476 54.363 54.840 -0.002 0.000 0.924 358 L CB 0.013 42.073 42.059 0.002 0.000 1.137 358 L HN 0.126 nan 8.230 nan 0.000 0.457 359 I N 1.787 122.345 120.570 -0.021 0.000 2.741 359 I HA 0.020 4.190 4.170 0.000 0.000 0.288 359 I C 1.002 177.104 176.117 -0.025 0.000 1.192 359 I CA -0.100 61.180 61.300 -0.033 0.000 1.426 359 I CB 0.727 38.691 38.000 -0.061 0.000 1.367 359 I HN 0.140 nan 8.210 nan 0.000 0.563 360 A N 6.324 129.133 122.820 -0.019 0.000 2.366 360 A HA 0.219 4.539 4.320 0.000 0.000 0.249 360 A C 1.140 178.713 177.584 -0.019 0.000 1.084 360 A CA -0.483 51.553 52.037 -0.001 0.000 0.794 360 A CB 0.855 19.854 19.000 -0.002 0.000 1.034 360 A HN 0.721 nan 8.150 nan 0.000 0.491 361 V N 2.073 121.986 119.914 -0.001 0.000 2.287 361 V HA -0.167 3.953 4.120 0.000 0.000 0.248 361 V C -0.409 175.659 176.094 -0.044 0.000 1.053 361 V CA 2.658 64.944 62.300 -0.023 0.000 1.027 361 V CB -1.787 30.016 31.823 -0.032 0.000 0.646 361 V HN 0.802 nan 8.190 nan 0.000 0.447 362 P HA -0.251 nan 4.420 nan 0.000 0.216 362 P C 1.720 178.983 177.300 -0.061 0.000 1.167 362 P CA 1.935 65.010 63.100 -0.042 0.000 0.914 362 P CB -0.045 31.635 31.700 -0.033 0.000 0.793 363 E N -1.023 119.136 120.200 -0.068 0.000 2.153 363 E HA -0.191 4.159 4.350 0.000 0.000 0.194 363 E C 1.862 178.372 176.600 -0.151 0.000 0.988 363 E CA 0.552 56.895 56.400 -0.096 0.000 0.811 363 E CB -0.480 29.172 29.700 -0.081 0.000 0.746 363 E HN 0.015 nan 8.360 nan 0.000 0.466 364 L N 1.191 122.329 121.223 -0.143 0.000 2.056 364 L HA -0.124 4.216 4.340 0.000 0.000 0.207 364 L C 1.987 178.733 176.870 -0.207 0.000 1.078 364 L CA 1.751 56.472 54.840 -0.199 0.000 0.749 364 L CB -0.180 41.786 42.059 -0.155 0.000 0.901 364 L HN -0.065 nan 8.230 nan 0.000 0.433 365 K N -0.380 119.949 120.400 -0.119 0.000 2.026 365 K HA -0.175 4.145 4.320 0.000 0.000 0.208 365 K C 1.771 178.312 176.600 -0.098 0.000 1.048 365 K CA 1.787 58.029 56.287 -0.074 0.000 0.929 365 K CB -0.317 32.169 32.500 -0.023 0.000 0.713 365 K HN 0.340 nan 8.250 nan 0.000 0.439 366 D N 0.004 120.340 120.400 -0.106 0.000 2.104 366 D HA -0.141 4.499 4.640 0.000 0.000 0.194 366 D C 1.872 178.065 176.300 -0.179 0.000 0.994 366 D CA 1.525 55.462 54.000 -0.104 0.000 0.830 366 D CB -0.398 40.350 40.800 -0.087 0.000 0.959 366 D HN 0.118 nan 8.370 nan 0.000 0.452 367 T N 0.210 114.574 114.554 -0.317 0.000 2.674 367 T HA -0.062 4.288 4.350 0.000 0.000 0.265 367 T C 1.826 176.123 174.700 -0.672 0.000 1.039 367 T CA 0.772 62.510 62.100 -0.604 0.000 1.150 367 T CB -0.202 68.187 68.868 -0.799 0.000 0.864 367 T HN 0.123 nan 8.240 nan 0.000 0.427 368 L N 0.186 121.059 121.223 -0.583 0.000 2.592 368 L HA 0.300 4.640 4.340 0.000 0.000 0.227 368 L C 1.638 178.526 176.870 0.030 0.000 1.127 368 L CA 0.129 54.611 54.840 -0.597 0.000 0.884 368 L CB -0.402 40.972 42.059 -1.142 0.000 1.065 368 L HN 0.482 nan 8.230 nan 0.000 0.457 369 G N 1.611 110.422 108.800 0.018 0.000 2.273 369 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 369 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 369 G C 0.093 175.098 174.900 0.174 0.000 1.047 369 G CA -0.108 45.068 45.100 0.126 0.000 0.869 369 G HN 0.265 nan 8.290 nan 0.000 0.502 370 L N -1.003 120.294 121.223 0.124 0.000 2.380 370 L HA 0.360 4.700 4.340 0.000 0.000 0.273 370 L C 2.027 178.985 176.870 0.147 0.000 1.138 370 L CA -0.678 54.277 54.840 0.192 0.000 0.832 370 L CB 0.549 42.739 42.059 0.219 0.000 1.124 370 L HN 0.159 nan 8.230 nan 0.000 0.454 371 R N 1.875 122.465 120.500 0.150 0.000 2.075 371 R HA 0.164 4.504 4.340 0.000 0.000 0.226 371 R C 0.336 176.716 176.300 0.133 0.000 1.114 371 R CA 1.045 57.209 56.100 0.106 0.000 0.972 371 R CB 0.179 30.519 30.300 0.067 0.000 0.869 371 R HN 0.838 nan 8.270 nan 0.000 0.437 372 A N -0.332 122.629 122.820 0.235 0.000 2.583 372 A HA 0.582 4.902 4.320 0.000 0.000 0.289 372 A C -1.184 176.677 177.584 0.461 0.000 1.151 372 A CA -0.700 51.506 52.037 0.281 0.000 0.695 372 A CB 1.494 20.662 19.000 0.281 0.000 1.290 372 A HN -0.022 nan 8.150 nan 0.000 0.419 373 V N -2.405 117.652 119.914 0.238 0.000 2.962 373 V HA 0.851 4.971 4.120 0.000 0.000 0.313 373 V C -2.952 172.984 176.094 -0.263 0.000 1.099 373 V CA -2.456 59.788 62.300 -0.094 0.000 0.971 373 V CB 1.626 33.377 31.823 -0.120 0.000 1.028 373 V HN 0.764 nan 8.190 nan 0.000 0.430 374 P HA 0.184 nan 4.420 nan 0.000 0.269 374 P C -0.123 176.853 177.300 -0.539 0.000 1.215 374 P CA 0.490 63.209 63.100 -0.635 0.000 0.780 374 P CB 0.340 31.513 31.700 -0.878 0.000 0.898 375 E N -1.796 118.086 120.200 -0.530 0.000 2.539 375 E HA -0.245 4.105 4.350 0.000 0.000 0.253 375 E C 0.138 176.492 176.600 -0.411 0.000 1.145 375 E CA 0.962 57.066 56.400 -0.495 0.000 0.738 375 E CB -1.665 27.583 29.700 -0.754 0.000 1.308 375 E HN 0.656 nan 8.360 nan 0.000 0.409 376 E N 0.645 120.674 120.200 -0.284 0.000 2.442 376 E HA 0.003 4.353 4.350 0.000 0.000 0.262 376 E C 0.564 177.041 176.600 -0.205 0.000 1.004 376 E CA 0.623 56.874 56.400 -0.247 0.000 0.928 376 E CB 0.314 29.939 29.700 -0.125 0.000 0.937 376 E HN 0.220 nan 8.360 nan 0.000 0.446 377 E N 2.098 122.175 120.200 -0.205 0.000 2.294 377 E HA -0.291 4.059 4.350 0.000 0.000 0.228 377 E C -0.533 175.978 176.600 -0.148 0.000 1.253 377 E CA 1.397 57.706 56.400 -0.152 0.000 0.716 377 E CB -0.607 29.039 29.700 -0.091 0.000 1.184 377 E HN 0.482 nan 8.360 nan 0.000 0.374 378 K N -0.617 119.655 120.400 -0.214 0.000 2.447 378 K HA 0.227 4.547 4.320 0.000 0.000 0.205 378 K C 0.847 177.339 176.600 -0.179 0.000 1.059 378 K CA 0.212 56.396 56.287 -0.172 0.000 1.065 378 K CB 0.824 33.220 32.500 -0.174 0.000 0.885 378 K HN 0.339 nan 8.250 nan 0.000 0.545 379 G N 1.606 110.268 108.800 -0.231 0.000 2.323 379 G HA2 -0.229 3.731 3.960 0.000 0.000 0.292 379 G HA3 -0.229 3.731 3.960 0.000 0.000 0.292 379 G C 0.528 175.302 174.900 -0.211 0.000 1.040 379 G CA 0.529 45.530 45.100 -0.166 0.000 0.942 379 G HN 0.158 nan 8.290 nan 0.000 0.506 380 V N -1.402 118.259 119.914 -0.422 0.000 2.795 380 V HA 0.369 4.489 4.120 0.000 0.000 0.243 380 V C 0.787 176.785 176.094 -0.161 0.000 1.069 380 V CA 1.802 63.962 62.300 -0.234 0.000 1.089 380 V CB -0.488 31.186 31.823 -0.247 0.000 0.756 380 V HN 0.943 nan 8.190 nan 0.000 0.471 381 Y N -2.523 117.528 120.300 -0.415 0.000 2.609 381 Y HA 0.718 5.268 4.550 0.000 0.000 0.336 381 Y C -0.078 175.427 175.900 -0.659 0.000 1.129 381 Y CA -1.293 56.604 58.100 -0.338 0.000 1.040 381 Y CB 1.100 39.445 38.460 -0.191 0.000 1.310 381 Y HN 0.028 nan 8.280 nan 0.000 0.460 382 H N -0.615 118.506 119.070 0.085 0.000 3.398 382 H HA 0.302 4.858 4.556 0.000 0.000 0.260 382 H C -0.168 175.196 175.328 0.059 0.000 1.189 382 H CA 0.511 56.557 56.048 -0.003 0.000 1.145 382 H CB 1.157 30.893 29.762 -0.042 0.000 1.599 382 H HN 0.889 nan 8.280 nan 0.000 0.615 383 T N -2.641 112.030 114.554 0.195 0.000 2.864 383 T HA 0.203 4.553 4.350 0.000 0.000 0.289 383 T C 0.903 175.632 174.700 0.049 0.000 1.082 383 T CA -0.888 61.271 62.100 0.098 0.000 1.009 383 T CB 1.539 70.443 68.868 0.060 0.000 1.234 383 T HN -0.002 nan 8.240 nan 0.000 0.526 384 L N 1.415 122.624 121.223 -0.023 0.000 2.012 384 L HA 0.033 4.373 4.340 0.000 0.000 0.210 384 L C 2.735 179.536 176.870 -0.116 0.000 1.073 384 L CA 2.591 57.376 54.840 -0.092 0.000 0.748 384 L CB -1.270 40.733 42.059 -0.093 0.000 0.891 384 L HN 0.926 nan 8.230 nan 0.000 0.431 385 S N -0.471 115.189 115.700 -0.066 0.000 2.368 385 S HA -0.118 4.352 4.470 0.000 0.000 0.226 385 S C 1.325 175.874 174.600 -0.085 0.000 1.044 385 S CA 1.028 59.192 58.200 -0.060 0.000 1.062 385 S CB -1.185 62.001 63.200 -0.023 0.000 0.931 385 S HN 0.718 nan 8.310 nan 0.000 0.440 391 L N 1.483 122.746 121.223 0.067 0.000 2.131 391 L HA -0.176 4.164 4.340 0.000 0.000 0.210 391 L C 2.028 178.839 176.870 -0.099 0.000 1.092 391 L CA 1.486 56.333 54.840 0.012 0.000 0.759 391 L CB -0.651 41.462 42.059 0.090 0.000 0.903 391 L HN 0.100 nan 8.230 nan 0.000 0.435 392 L N -0.792 120.372 121.223 -0.098 0.000 2.313 392 L HA 0.071 4.411 4.340 0.000 0.000 0.214 392 L C 1.588 178.373 176.870 -0.141 0.000 1.119 392 L CA 0.623 55.410 54.840 -0.088 0.000 0.809 392 L CB -0.596 41.427 42.059 -0.060 0.000 0.933 392 L HN 0.465 nan 8.230 nan 0.000 0.449 393 G N 1.475 110.139 108.800 -0.226 0.000 2.198 393 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 393 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 393 G C 0.256 175.072 174.900 -0.141 0.000 1.025 393 G CA 0.801 45.750 45.100 -0.252 0.000 0.769 393 G HN 0.592 nan 8.290 nan 0.000 0.507 394 R N -2.547 117.892 120.500 -0.100 0.000 2.752 394 R HA 0.639 4.979 4.340 0.000 0.000 0.277 394 R C -0.594 175.680 176.300 -0.045 0.000 1.024 394 R CA -1.393 54.670 56.100 -0.061 0.000 0.866 394 R CB 0.289 30.559 30.300 -0.050 0.000 1.278 394 R HN 0.084 nan 8.270 nan 0.000 0.473 395 L N 2.211 123.416 121.223 -0.030 0.000 2.513 395 L HA 0.227 4.567 4.340 0.000 0.000 0.272 395 L C -1.872 174.984 176.870 -0.024 0.000 1.187 395 L CA -0.892 53.935 54.840 -0.022 0.000 0.895 395 L CB -0.307 41.743 42.059 -0.014 0.000 1.147 395 L HN 0.589 nan 8.230 nan 0.000 0.483 396 P HA 0.232 nan 4.420 nan 0.000 0.272 396 P C -0.864 176.424 177.300 -0.020 0.000 1.230 396 P CA -0.403 62.681 63.100 -0.027 0.000 0.788 396 P CB 0.790 32.471 31.700 -0.032 0.000 0.949 397 Q N -0.488 119.301 119.800 -0.018 0.000 2.423 397 Q HA 0.358 4.698 4.340 0.000 0.000 0.278 397 Q C -0.686 175.306 176.000 -0.013 0.000 1.097 397 Q CA -0.769 55.026 55.803 -0.013 0.000 0.809 397 Q CB 1.752 30.484 28.738 -0.010 0.000 1.391 397 Q HN 0.287 nan 8.270 nan 0.000 0.428 398 T N 0.924 115.472 114.554 -0.010 0.000 2.829 398 T HA 0.299 4.649 4.350 0.000 0.000 0.293 398 T C 0.930 175.626 174.700 -0.007 0.000 0.970 398 T CA 1.453 63.548 62.100 -0.008 0.000 1.168 398 T CB 0.107 68.972 68.868 -0.005 0.000 0.911 398 T HN 0.938 nan 8.240 nan 0.000 0.535 399 G N 3.693 112.488 108.800 -0.008 0.000 2.284 399 G HA2 -0.162 3.798 3.960 0.000 0.000 0.201 399 G HA3 -0.162 3.798 3.960 0.000 0.000 0.201 399 G C -0.088 174.806 174.900 -0.010 0.000 0.998 399 G CA -0.577 44.519 45.100 -0.005 0.000 0.651 399 G HN 0.629 nan 8.290 nan 0.000 0.489 400 D N 1.162 121.552 120.400 -0.017 0.000 2.382 400 D HA 0.478 5.118 4.640 0.000 0.000 0.245 400 D C 0.452 176.721 176.300 -0.051 0.000 1.120 400 D CA 0.376 54.362 54.000 -0.024 0.000 0.890 400 D CB 0.867 41.651 40.800 -0.027 0.000 1.201 400 D HN 0.163 nan 8.370 nan 0.000 0.433 401 I N 1.491 122.023 120.570 -0.064 0.000 2.436 401 I HA 0.236 4.406 4.170 0.000 0.000 0.289 401 I C 0.631 176.620 176.117 -0.215 0.000 1.010 401 I CA -0.426 60.772 61.300 -0.170 0.000 1.098 401 I CB 1.259 39.168 38.000 -0.152 0.000 1.266 401 I HN 0.176 nan 8.210 nan 0.000 0.434 402 T N 5.519 119.881 114.554 -0.320 0.000 2.858 402 T HA 0.823 5.173 4.350 0.000 0.000 0.285 402 T C -1.480 172.949 174.700 -0.451 0.000 1.052 402 T CA -0.250 61.714 62.100 -0.227 0.000 1.009 402 T CB 1.320 70.181 68.868 -0.012 0.000 1.241 402 T HN 0.210 nan 8.240 nan 0.000 0.542 403 F N 1.148 121.205 119.950 0.179 0.000 2.578 403 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 403 F C -0.883 175.141 175.800 0.372 0.000 1.094 403 F CA -0.878 57.258 58.000 0.228 0.000 0.923 403 F CB 1.965 41.056 39.000 0.152 0.000 1.230 403 F HN 0.510 nan 8.300 nan 0.000 0.450 404 W N 5.081 126.569 121.300 0.314 0.000 3.775 404 W HA 0.319 4.979 4.660 -0.000 0.000 0.315 404 W C -0.571 176.107 176.519 0.265 0.000 1.169 404 W CA -0.516 56.973 57.345 0.240 0.000 1.266 404 W CB 1.580 31.145 29.460 0.176 0.000 1.269 404 W HN 0.851 nan 8.180 nan 0.000 0.471 405 E N 1.505 121.503 120.200 -0.337 0.000 3.213 405 E HA -0.368 3.982 4.350 0.000 0.000 0.374 405 E C 0.909 177.483 176.600 -0.043 0.000 1.500 405 E CA 2.079 58.328 56.400 -0.252 0.000 1.497 405 E CB -1.231 28.340 29.700 -0.215 0.000 1.692 405 E HN 0.635 nan 8.360 nan 0.000 0.494 406 N N 0.803 119.485 118.700 -0.031 0.000 2.322 406 N HA 0.044 4.784 4.740 0.000 0.000 0.194 406 N C -0.354 174.929 175.510 -0.380 0.000 1.126 406 N CA 0.458 53.363 53.050 -0.241 0.000 0.845 406 N CB 0.039 38.299 38.487 -0.378 0.000 0.976 406 N HN 0.175 nan 8.380 nan 0.000 0.475 407 W N 1.250 122.634 121.300 0.141 0.000 2.632 407 W HA 0.441 5.101 4.660 -0.000 0.000 0.328 407 W C 0.384 177.015 176.519 0.185 0.000 1.044 407 W CA -0.985 56.456 57.345 0.161 0.000 1.225 407 W CB 1.451 30.999 29.460 0.147 0.000 1.396 407 W HN -0.267 nan 8.180 nan 0.000 0.499 408 R N 3.351 124.060 120.500 0.348 0.000 2.265 408 R HA 0.621 4.961 4.340 0.000 0.000 0.319 408 R C -1.209 175.120 176.300 0.050 0.000 1.006 408 R CA -0.410 55.712 56.100 0.037 0.000 0.880 408 R CB 0.482 30.821 30.300 0.065 0.000 1.077 408 R HN 0.652 nan 8.270 nan 0.000 0.454 409 L N 3.939 125.092 121.223 -0.117 0.000 2.319 409 L HA 0.441 4.781 4.340 0.000 0.000 0.281 409 L C -0.374 176.426 176.870 -0.117 0.000 1.005 409 L CA -0.536 54.272 54.840 -0.055 0.000 0.828 409 L CB 1.822 43.856 42.059 -0.040 0.000 1.227 409 L HN 0.653 nan 8.230 nan 0.000 0.415 410 E N 2.867 123.032 120.200 -0.057 0.000 2.171 410 E HA 0.430 4.780 4.350 0.000 0.000 0.271 410 E C -1.249 175.332 176.600 -0.032 0.000 0.916 410 E CA -0.789 55.579 56.400 -0.054 0.000 0.774 410 E CB 2.130 31.815 29.700 -0.024 0.000 1.128 410 E HN 0.326 nan 8.360 nan 0.000 0.403 411 V N 6.845 126.737 119.914 -0.035 0.000 2.427 411 V HA 0.046 4.166 4.120 0.000 0.000 0.268 411 V C 0.934 177.020 176.094 -0.013 0.000 1.046 411 V CA -0.167 62.117 62.300 -0.025 0.000 0.970 411 V CB 0.768 32.575 31.823 -0.028 0.000 1.001 411 V HN 0.812 nan 8.190 nan 0.000 0.476 412 I N 2.325 122.891 120.570 -0.007 0.000 3.339 412 I HA 0.280 4.450 4.170 0.000 0.000 0.285 412 I C 0.686 176.803 176.117 -0.000 0.000 1.201 412 I CA 1.006 62.306 61.300 0.000 0.000 1.434 412 I CB 0.075 38.080 38.000 0.008 0.000 1.152 412 I HN 0.696 nan 8.210 nan 0.000 0.443 416 S N 2.784 118.484 115.700 -0.001 0.000 4.137 416 S HA -0.349 4.121 4.470 0.000 0.000 0.541 416 S C 1.334 175.933 174.600 -0.002 0.000 1.855 416 S CA 1.387 59.587 58.200 -0.001 0.000 4.197 416 S CB -0.651 62.549 63.200 0.000 0.000 0.627 416 S HN 0.661 nan 8.310 nan 0.000 0.490 417 K N 1.850 122.250 120.400 -0.000 0.000 2.365 417 K HA 0.063 4.383 4.320 0.000 0.000 0.199 417 K C 0.774 177.373 176.600 -0.002 0.000 1.045 417 K CA 0.645 56.932 56.287 -0.001 0.000 0.962 417 K CB -0.001 32.500 32.500 0.002 0.000 0.759 417 K HN 0.309 nan 8.250 nan 0.000 0.469 418 R N 0.572 121.071 120.500 -0.001 0.000 2.668 418 R HA 0.367 4.707 4.340 0.000 0.000 0.279 418 R C -0.256 176.039 176.300 -0.007 0.000 0.976 418 R CA -0.756 55.342 56.100 -0.002 0.000 0.978 418 R CB 1.470 31.772 30.300 0.003 0.000 1.133 418 R HN -0.068 nan 8.270 nan 0.000 0.484 419 I N 1.172 121.734 120.570 -0.013 0.000 2.529 419 I HA -0.066 4.104 4.170 0.000 0.000 0.284 419 I C 1.000 177.109 176.117 -0.012 0.000 1.082 419 I CA 0.585 61.875 61.300 -0.017 0.000 1.406 419 I CB 0.836 38.820 38.000 -0.028 0.000 1.405 419 I HN 0.712 nan 8.210 nan 0.000 0.548 420 D N 4.012 124.407 120.400 -0.009 0.000 2.525 420 D HA 0.141 4.781 4.640 0.000 0.000 0.248 420 D C -0.003 176.295 176.300 -0.004 0.000 1.000 420 D CA 0.855 54.852 54.000 -0.005 0.000 0.923 420 D CB 0.565 41.364 40.800 -0.002 0.000 1.101 420 D HN 0.354 nan 8.370 nan 0.000 0.493 421 K N -0.253 120.145 120.400 -0.003 0.000 2.422 421 K HA 0.648 4.968 4.320 0.000 0.000 0.251 421 K C -1.663 174.936 176.600 -0.002 0.000 0.933 421 K CA -0.870 55.418 56.287 0.002 0.000 0.798 421 K CB 3.444 35.950 32.500 0.009 0.000 1.238 421 K HN -0.229 nan 8.250 nan 0.000 0.428 422 V N 3.058 122.973 119.914 0.003 0.000 2.686 422 V HA 0.357 4.477 4.120 0.000 0.000 0.306 422 V C -1.425 174.685 176.094 0.026 0.000 1.065 422 V CA -0.928 61.371 62.300 -0.002 0.000 0.894 422 V CB 1.820 33.627 31.823 -0.026 0.000 1.004 422 V HN 0.559 nan 8.190 nan 0.000 0.424 423 L N 4.841 126.086 121.223 0.035 0.000 2.265 423 L HA 0.868 5.208 4.340 0.000 0.000 0.289 423 L C 0.274 177.208 176.870 0.106 0.000 1.033 423 L CA -0.039 54.846 54.840 0.075 0.000 0.814 423 L CB 0.919 43.015 42.059 0.063 0.000 1.203 423 L HN 0.790 nan 8.230 nan 0.000 0.423 424 A N 3.630 126.553 122.820 0.173 0.000 2.276 424 A HA 0.808 5.128 4.320 0.000 0.000 0.316 424 A C -0.372 177.531 177.584 0.531 0.000 1.229 424 A CA -0.358 51.845 52.037 0.277 0.000 0.851 424 A CB 0.524 19.545 19.000 0.035 0.000 1.165 424 A HN 0.706 nan 8.150 nan 0.000 0.513 425 T N 2.003 116.903 114.554 0.576 0.000 2.881 425 T HA 0.359 4.709 4.350 0.000 0.000 0.290 425 T C -0.371 174.458 174.700 0.214 0.000 1.000 425 T CA -0.591 61.755 62.100 0.410 0.000 0.978 425 T CB 1.404 70.390 68.868 0.198 0.000 0.997 425 T HN 0.634 nan 8.240 nan 0.000 0.443 426 K N 3.614 123.869 120.400 -0.241 0.000 2.310 426 K HA 0.333 4.653 4.320 0.000 0.000 0.290 426 K C -0.039 176.389 176.600 -0.286 0.000 1.077 426 K CA -0.506 55.347 56.287 -0.723 0.000 0.922 426 K CB -0.090 31.813 32.500 -0.994 0.000 1.057 426 K HN 0.544 nan 8.250 nan 0.000 0.479 427 I N 4.723 125.180 120.570 -0.189 0.000 2.671 427 I HA -0.082 4.088 4.170 0.000 0.000 0.285 427 I C 0.631 176.683 176.117 -0.108 0.000 1.148 427 I CA 0.025 61.281 61.300 -0.074 0.000 1.386 427 I CB -0.384 37.615 38.000 -0.002 0.000 1.406 427 I HN 0.862 nan 8.210 nan 0.000 0.540 428 D N 0.000 120.354 120.400 -0.077 0.000 6.856 428 D HA 0.000 4.640 4.640 0.000 0.000 0.175 428 D CA 0.000 53.955 54.000 -0.074 0.000 0.868 428 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683