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_E 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 0.000 174.595 174.600 -0.009 0.000 1.055 343 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 343 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 344 N N 0.499 119.203 118.700 0.008 0.000 2.288 344 N HA 0.504 5.244 4.740 0.000 0.000 0.237 344 N C -0.467 175.067 175.510 0.040 0.000 1.311 344 N CA 0.432 53.499 53.050 0.028 0.000 0.909 344 N CB 0.599 39.110 38.487 0.040 0.000 1.167 344 N HN 0.779 nan 8.380 nan 0.000 0.476 345 A N 1.132 124.015 122.820 0.104 0.000 2.562 345 A HA 0.290 4.610 4.320 0.000 0.000 0.297 345 A C -1.104 176.709 177.584 0.381 0.000 1.100 345 A CA -0.593 51.571 52.037 0.211 0.000 0.914 345 A CB 0.050 19.078 19.000 0.046 0.000 1.490 345 A HN 0.269 nan 8.150 nan 0.000 0.391 346 V N 2.650 122.742 119.914 0.297 0.000 2.383 346 V HA 0.363 4.483 4.120 0.000 0.000 0.275 346 V C 0.560 176.668 176.094 0.023 0.000 1.036 346 V CA -0.308 62.091 62.300 0.165 0.000 0.889 346 V CB 1.394 33.257 31.823 0.067 0.000 0.985 346 V HN 0.912 nan 8.190 nan 0.000 0.459 347 Q N 4.129 123.686 119.800 -0.404 0.000 2.288 347 Q HA 0.403 4.743 4.340 0.000 0.000 0.254 347 Q C -0.182 175.558 176.000 -0.435 0.000 0.932 347 Q CA -0.409 54.817 55.803 -0.962 0.000 0.902 347 Q CB 0.912 28.732 28.738 -1.529 0.000 1.203 347 Q HN 0.645 nan 8.270 nan 0.000 0.415 348 R N 1.982 122.268 120.500 -0.357 0.000 2.536 348 R HA 0.113 4.453 4.340 0.000 0.000 0.279 348 R C 1.004 177.203 176.300 -0.168 0.000 1.001 348 R CA -0.584 55.406 56.100 -0.183 0.000 1.027 348 R CB 0.798 31.036 30.300 -0.103 0.000 1.096 348 R HN 0.752 nan 8.270 nan 0.000 0.502 349 E N 1.638 121.774 120.200 -0.106 0.000 2.172 349 E HA -0.297 4.053 4.350 0.000 0.000 0.213 349 E C 0.648 177.203 176.600 -0.076 0.000 1.051 349 E CA 2.139 58.490 56.400 -0.080 0.000 0.860 349 E CB -0.040 29.629 29.700 -0.051 0.000 0.755 349 E HN 0.686 nan 8.360 nan 0.000 0.462 350 D N -1.224 119.137 120.400 -0.065 0.000 2.324 350 D HA 0.041 4.681 4.640 0.000 0.000 0.235 350 D C 1.244 177.515 176.300 -0.048 0.000 1.095 350 D CA 0.783 54.757 54.000 -0.044 0.000 0.871 350 D CB 0.410 41.196 40.800 -0.023 0.000 0.906 350 D HN 0.315 nan 8.370 nan 0.000 0.522 351 G N 0.981 109.721 108.800 -0.099 0.000 2.176 351 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 351 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 351 G C 0.460 175.299 174.900 -0.102 0.000 0.979 351 G CA 0.362 45.396 45.100 -0.111 0.000 0.641 351 G HN 0.678 nan 8.290 nan 0.000 0.530 352 S N -0.918 114.746 115.700 -0.059 0.000 2.632 352 S HA 0.669 5.139 4.470 0.000 0.000 0.267 352 S C -0.337 174.215 174.600 -0.081 0.000 1.276 352 S CA -0.368 57.879 58.200 0.077 0.000 0.998 352 S CB 1.278 64.546 63.200 0.113 0.000 0.953 352 S HN 0.489 nan 8.310 nan 0.000 0.547 353 W N 0.447 121.819 121.300 0.120 0.000 2.632 353 W HA 0.592 5.252 4.660 0.000 0.000 0.328 353 W C -0.850 175.675 176.519 0.009 0.000 1.044 353 W CA -0.792 56.573 57.345 0.033 0.000 1.225 353 W CB 1.575 31.005 29.460 -0.049 0.000 1.396 353 W HN 0.504 nan 8.180 nan 0.000 0.499 354 L N 4.731 126.099 121.223 0.241 0.000 2.262 354 L HA 0.483 4.823 4.340 0.000 0.000 0.288 354 L C -1.134 175.823 176.870 0.143 0.000 1.035 354 L CA -0.536 54.390 54.840 0.143 0.000 0.820 354 L CB 0.026 42.135 42.059 0.084 0.000 1.204 354 L HN 0.176 nan 8.230 nan 0.000 0.424 355 L N 3.984 125.258 121.223 0.085 0.000 2.317 355 L HA 0.439 4.779 4.340 0.000 0.000 0.281 355 L C 0.132 177.007 176.870 0.009 0.000 1.024 355 L CA -0.387 54.471 54.840 0.030 0.000 0.810 355 L CB 1.364 43.401 42.059 -0.037 0.000 1.240 355 L HN 0.503 nan 8.230 nan 0.000 0.427 356 D N 1.500 121.902 120.400 0.002 0.000 2.425 356 D HA 0.042 4.682 4.640 0.000 0.000 0.247 356 D C 1.111 177.398 176.300 -0.022 0.000 1.147 356 D CA 0.456 54.453 54.000 -0.006 0.000 0.879 356 D CB 1.804 42.601 40.800 -0.004 0.000 1.179 356 D HN 0.764 nan 8.370 nan 0.000 0.456 357 G N 3.315 112.103 108.800 -0.020 0.000 2.470 357 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 357 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 357 G C 1.484 176.370 174.900 -0.024 0.000 1.121 357 G CA 0.252 45.334 45.100 -0.029 0.000 0.766 357 G HN 0.575 nan 8.290 nan 0.000 0.553 358 L N 0.439 121.653 121.223 -0.014 0.000 2.611 358 L HA 0.389 4.729 4.340 0.000 0.000 0.229 358 L C 1.005 177.870 176.870 -0.009 0.000 1.137 358 L CA -0.495 54.342 54.840 -0.005 0.000 0.901 358 L CB -0.045 42.013 42.059 -0.001 0.000 1.098 358 L HN 0.144 nan 8.230 nan 0.000 0.456 359 I N 1.712 122.267 120.570 -0.024 0.000 2.752 359 I HA -0.016 4.154 4.170 0.000 0.000 0.289 359 I C 0.998 177.100 176.117 -0.026 0.000 1.197 359 I CA -0.066 61.213 61.300 -0.036 0.000 1.432 359 I CB 0.714 38.675 38.000 -0.066 0.000 1.359 359 I HN 0.121 nan 8.210 nan 0.000 0.571 360 A N 6.278 129.087 122.820 -0.019 0.000 2.332 360 A HA 0.251 4.571 4.320 0.000 0.000 0.258 360 A C 1.149 178.723 177.584 -0.016 0.000 1.087 360 A CA -0.496 51.541 52.037 0.000 0.000 0.802 360 A CB 0.857 19.856 19.000 -0.002 0.000 1.042 360 A HN 0.730 nan 8.150 nan 0.000 0.489 361 V N 1.824 121.741 119.914 0.005 0.000 2.252 361 V HA -0.181 3.939 4.120 0.000 0.000 0.249 361 V C -0.451 175.619 176.094 -0.039 0.000 1.056 361 V CA 2.753 65.046 62.300 -0.013 0.000 1.022 361 V CB -1.767 30.049 31.823 -0.012 0.000 0.641 361 V HN 0.805 nan 8.190 nan 0.000 0.445 362 P HA -0.207 nan 4.420 nan 0.000 0.215 362 P C 1.706 178.971 177.300 -0.058 0.000 1.157 362 P CA 1.898 64.974 63.100 -0.040 0.000 0.874 362 P CB 0.011 31.692 31.700 -0.031 0.000 0.790 363 E N -0.574 119.587 120.200 -0.065 0.000 2.110 363 E HA -0.190 4.160 4.350 0.000 0.000 0.193 363 E C 1.910 178.424 176.600 -0.145 0.000 0.988 363 E CA 0.768 57.114 56.400 -0.091 0.000 0.804 363 E CB -0.818 28.836 29.700 -0.077 0.000 0.745 363 E HN 0.011 nan 8.360 nan 0.000 0.458 364 L N 1.304 122.443 121.223 -0.140 0.000 1.994 364 L HA -0.179 4.161 4.340 0.000 0.000 0.208 364 L C 2.123 178.870 176.870 -0.205 0.000 1.071 364 L CA 1.914 56.636 54.840 -0.198 0.000 0.745 364 L CB -0.359 41.609 42.059 -0.152 0.000 0.892 364 L HN -0.000 nan 8.230 nan 0.000 0.431 365 K N -0.396 119.933 120.400 -0.118 0.000 2.063 365 K HA -0.205 4.115 4.320 0.000 0.000 0.208 365 K C 1.909 178.456 176.600 -0.089 0.000 1.048 365 K CA 1.694 57.937 56.287 -0.072 0.000 0.928 365 K CB -0.545 31.939 32.500 -0.026 0.000 0.713 365 K HN 0.466 nan 8.250 nan 0.000 0.442 366 D N 0.323 120.660 120.400 -0.104 0.000 2.084 366 D HA -0.104 4.536 4.640 0.000 0.000 0.194 366 D C 1.883 178.082 176.300 -0.169 0.000 0.990 366 D CA 1.396 55.335 54.000 -0.101 0.000 0.826 366 D CB -0.182 40.564 40.800 -0.091 0.000 0.971 366 D HN 0.151 nan 8.370 nan 0.000 0.453 367 T N 0.902 115.271 114.554 -0.308 0.000 2.708 367 T HA -0.068 4.282 4.350 0.000 0.000 0.266 367 T C 1.967 176.271 174.700 -0.661 0.000 1.037 367 T CA 0.718 62.465 62.100 -0.589 0.000 1.146 367 T CB -0.127 68.261 68.868 -0.800 0.000 0.865 367 T HN 0.134 nan 8.240 nan 0.000 0.435 368 L N 0.285 121.165 121.223 -0.572 0.000 2.592 368 L HA 0.312 4.652 4.340 0.000 0.000 0.227 368 L C 1.632 178.514 176.870 0.020 0.000 1.127 368 L CA 0.055 54.568 54.840 -0.546 0.000 0.884 368 L CB -0.421 41.012 42.059 -1.043 0.000 1.065 368 L HN 0.461 nan 8.230 nan 0.000 0.457 369 G N 1.550 110.352 108.800 0.002 0.000 2.295 369 G HA2 -0.277 3.683 3.960 0.000 0.000 0.287 369 G HA3 -0.277 3.683 3.960 0.000 0.000 0.287 369 G C 0.132 175.117 174.900 0.142 0.000 1.055 369 G CA -0.054 45.107 45.100 0.101 0.000 0.922 369 G HN 0.262 nan 8.290 nan 0.000 0.503 370 L N -1.251 120.036 121.223 0.106 0.000 2.417 370 L HA 0.367 4.707 4.340 0.000 0.000 0.268 370 L C 2.009 178.957 176.870 0.131 0.000 1.158 370 L CA -0.618 54.321 54.840 0.165 0.000 0.819 370 L CB 0.568 42.740 42.059 0.189 0.000 1.112 370 L HN 0.173 nan 8.230 nan 0.000 0.458 371 R N 1.409 121.992 120.500 0.138 0.000 2.080 371 R HA 0.209 4.549 4.340 0.000 0.000 0.222 371 R C 0.245 176.621 176.300 0.127 0.000 1.107 371 R CA 0.897 57.058 56.100 0.102 0.000 0.980 371 R CB 0.283 30.625 30.300 0.069 0.000 0.879 371 R HN 0.826 nan 8.270 nan 0.000 0.439 372 A N -0.229 122.724 122.820 0.222 0.000 2.564 372 A HA 0.591 4.911 4.320 0.000 0.000 0.288 372 A C -1.103 176.735 177.584 0.422 0.000 1.164 372 A CA -0.677 51.516 52.037 0.261 0.000 0.712 372 A CB 1.493 20.652 19.000 0.266 0.000 1.303 372 A HN -0.007 nan 8.150 nan 0.000 0.418 373 V N -2.281 117.744 119.914 0.185 0.000 3.001 373 V HA 0.866 4.986 4.120 0.000 0.000 0.314 373 V C -2.936 172.963 176.094 -0.325 0.000 1.099 373 V CA -2.479 59.733 62.300 -0.147 0.000 0.989 373 V CB 1.692 33.429 31.823 -0.143 0.000 1.040 373 V HN 0.766 nan 8.190 nan 0.000 0.434 374 P HA 0.190 nan 4.420 nan 0.000 0.269 374 P C -0.233 176.719 177.300 -0.581 0.000 1.215 374 P CA 0.547 63.234 63.100 -0.689 0.000 0.780 374 P CB 0.386 31.530 31.700 -0.928 0.000 0.898 375 E N -1.821 118.048 120.200 -0.551 0.000 2.586 375 E HA -0.227 4.123 4.350 0.000 0.000 0.259 375 E C 0.081 176.433 176.600 -0.413 0.000 1.107 375 E CA 0.933 57.022 56.400 -0.519 0.000 0.754 375 E CB -1.875 27.338 29.700 -0.811 0.000 1.335 375 E HN 0.653 nan 8.360 nan 0.000 0.411 376 E N 0.325 120.354 120.200 -0.285 0.000 2.414 376 E HA 0.020 4.370 4.350 0.000 0.000 0.263 376 E C 0.437 176.912 176.600 -0.207 0.000 1.000 376 E CA 0.515 56.768 56.400 -0.246 0.000 0.914 376 E CB 0.297 29.922 29.700 -0.126 0.000 0.948 376 E HN 0.168 nan 8.360 nan 0.000 0.444 377 E N 1.723 121.791 120.200 -0.221 0.000 3.801 377 E HA -0.278 4.072 4.350 0.000 0.000 0.319 377 E C 0.274 176.777 176.600 -0.161 0.000 0.784 377 E CA 0.959 57.264 56.400 -0.157 0.000 1.183 377 E CB -0.530 29.111 29.700 -0.099 0.000 1.601 377 E HN 0.513 nan 8.360 nan 0.000 0.441 378 K N -0.130 120.133 120.400 -0.228 0.000 2.367 378 K HA 0.145 4.465 4.320 0.000 0.000 0.194 378 K C 1.175 177.645 176.600 -0.216 0.000 1.027 378 K CA 0.493 56.662 56.287 -0.196 0.000 1.075 378 K CB 0.657 33.037 32.500 -0.200 0.000 0.845 378 K HN 0.276 nan 8.250 nan 0.000 0.529 379 G N 1.824 110.445 108.800 -0.299 0.000 2.305 379 G HA2 -0.244 3.716 3.960 0.000 0.000 0.287 379 G HA3 -0.244 3.716 3.960 0.000 0.000 0.287 379 G C 0.724 175.400 174.900 -0.374 0.000 1.036 379 G CA 0.415 45.328 45.100 -0.311 0.000 0.887 379 G HN 0.161 nan 8.290 nan 0.000 0.505 380 V N -1.273 118.354 119.914 -0.479 0.000 2.548 380 V HA 0.210 4.330 4.120 0.000 0.000 0.249 380 V C 1.032 176.975 176.094 -0.251 0.000 1.055 380 V CA 2.153 64.281 62.300 -0.285 0.000 1.065 380 V CB -0.843 30.858 31.823 -0.203 0.000 0.681 380 V HN 0.991 nan 8.190 nan 0.000 0.462 381 Y N -3.683 116.332 120.300 -0.475 0.000 2.689 381 Y HA 0.632 5.182 4.550 0.000 0.000 0.333 381 Y C -0.041 175.426 175.900 -0.722 0.000 1.208 381 Y CA -1.376 56.468 58.100 -0.428 0.000 1.055 381 Y CB 0.840 39.182 38.460 -0.197 0.000 1.304 381 Y HN -0.038 nan 8.280 nan 0.000 0.455 382 H N -0.318 118.834 119.070 0.138 0.000 3.540 382 H HA 0.257 4.813 4.556 0.000 0.000 0.259 382 H C -0.429 174.950 175.328 0.086 0.000 1.197 382 H CA 0.568 56.638 56.048 0.036 0.000 1.136 382 H CB 1.208 30.959 29.762 -0.017 0.000 1.605 382 H HN 0.822 nan 8.280 nan 0.000 0.657 383 T N -2.156 112.533 114.554 0.224 0.000 2.865 383 T HA 0.251 4.602 4.350 0.000 0.000 0.294 383 T C 0.969 175.689 174.700 0.034 0.000 1.119 383 T CA -0.828 61.332 62.100 0.101 0.000 1.007 383 T CB 2.114 71.017 68.868 0.060 0.000 1.225 383 T HN -0.035 nan 8.240 nan 0.000 0.515 384 L N 1.492 122.694 121.223 -0.035 0.000 2.042 384 L HA 0.012 4.352 4.340 0.000 0.000 0.210 384 L C 2.663 179.451 176.870 -0.136 0.000 1.076 384 L CA 2.649 57.425 54.840 -0.106 0.000 0.749 384 L CB -1.139 40.860 42.059 -0.100 0.000 0.893 384 L HN 0.917 nan 8.230 nan 0.000 0.432 385 S N -0.416 115.234 115.700 -0.083 0.000 2.353 385 S HA -0.058 4.412 4.470 0.000 0.000 0.222 385 S C 1.373 175.907 174.600 -0.110 0.000 1.035 385 S CA 0.828 58.983 58.200 -0.076 0.000 1.025 385 S CB -1.213 61.966 63.200 -0.034 0.000 0.902 385 S HN 0.703 nan 8.310 nan 0.000 0.440 391 L N 1.435 122.689 121.223 0.053 0.000 2.083 391 L HA -0.171 4.169 4.340 0.000 0.000 0.209 391 L C 2.037 178.835 176.870 -0.119 0.000 1.083 391 L CA 1.480 56.317 54.840 -0.006 0.000 0.752 391 L CB -0.659 41.462 42.059 0.102 0.000 0.899 391 L HN 0.104 nan 8.230 nan 0.000 0.433 392 L N -0.866 120.289 121.223 -0.113 0.000 2.341 392 L HA 0.093 4.433 4.340 0.000 0.000 0.214 392 L C 1.530 178.312 176.870 -0.147 0.000 1.115 392 L CA 0.616 55.398 54.840 -0.096 0.000 0.820 392 L CB -0.445 41.574 42.059 -0.067 0.000 0.944 392 L HN 0.476 nan 8.230 nan 0.000 0.452 393 G N 1.487 110.149 108.800 -0.231 0.000 2.160 393 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 393 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 393 G C 0.215 175.026 174.900 -0.149 0.000 1.008 393 G CA 0.657 45.602 45.100 -0.258 0.000 0.724 393 G HN 0.574 nan 8.290 nan 0.000 0.514 394 R N -2.593 117.843 120.500 -0.107 0.000 2.728 394 R HA 0.609 4.949 4.340 0.000 0.000 0.274 394 R C -0.591 175.679 176.300 -0.051 0.000 1.032 394 R CA -1.272 54.789 56.100 -0.066 0.000 0.866 394 R CB 0.405 30.673 30.300 -0.055 0.000 1.263 394 R HN 0.642 nan 8.270 nan 0.000 0.475 395 L N 2.260 123.462 121.223 -0.035 0.000 2.601 395 L HA 0.188 4.528 4.340 0.000 0.000 0.277 395 L C -2.214 174.637 176.870 -0.031 0.000 1.219 395 L CA -0.575 54.249 54.840 -0.027 0.000 0.915 395 L CB -0.102 41.946 42.059 -0.019 0.000 1.160 395 L HN 0.540 nan 8.230 nan 0.000 0.494 396 P HA 0.217 nan 4.420 nan 0.000 0.272 396 P C -1.426 175.859 177.300 -0.024 0.000 1.230 396 P CA -0.363 62.717 63.100 -0.033 0.000 0.788 396 P CB 0.570 32.246 31.700 -0.040 0.000 0.949 397 Q N -0.421 119.366 119.800 -0.022 0.000 2.423 397 Q HA 0.348 4.688 4.340 0.000 0.000 0.278 397 Q C -0.654 175.337 176.000 -0.015 0.000 1.097 397 Q CA -0.820 54.974 55.803 -0.016 0.000 0.809 397 Q CB 1.527 30.258 28.738 -0.012 0.000 1.391 397 Q HN 0.281 nan 8.270 nan 0.000 0.428 398 T N 1.118 115.666 114.554 -0.011 0.000 2.792 398 T HA 0.238 4.588 4.350 0.000 0.000 0.286 398 T C 0.998 175.694 174.700 -0.007 0.000 0.970 398 T CA 1.559 63.653 62.100 -0.009 0.000 1.187 398 T CB -0.064 68.801 68.868 -0.006 0.000 0.915 398 T HN 0.952 nan 8.240 nan 0.000 0.529 399 G N 3.708 112.502 108.800 -0.009 0.000 2.284 399 G HA2 -0.168 3.792 3.960 0.000 0.000 0.201 399 G HA3 -0.168 3.792 3.960 0.000 0.000 0.201 399 G C -0.089 174.805 174.900 -0.011 0.000 0.998 399 G CA -0.549 44.547 45.100 -0.006 0.000 0.651 399 G HN 0.636 nan 8.290 nan 0.000 0.489 400 D N 1.336 121.725 120.400 -0.020 0.000 2.443 400 D HA 0.439 5.079 4.640 0.000 0.000 0.239 400 D C 0.568 176.834 176.300 -0.057 0.000 1.136 400 D CA 0.486 54.469 54.000 -0.028 0.000 0.879 400 D CB 0.825 41.606 40.800 -0.032 0.000 1.195 400 D HN 0.209 nan 8.370 nan 0.000 0.443 401 I N 1.243 121.767 120.570 -0.076 0.000 2.465 401 I HA 0.282 4.452 4.170 0.000 0.000 0.291 401 I C 0.620 176.563 176.117 -0.289 0.000 1.014 401 I CA -0.467 60.713 61.300 -0.201 0.000 1.093 401 I CB 1.283 39.170 38.000 -0.188 0.000 1.267 401 I HN 0.164 nan 8.210 nan 0.000 0.431 402 T N 5.347 119.638 114.554 -0.439 0.000 2.831 402 T HA 0.831 5.181 4.350 0.000 0.000 0.287 402 T C -1.587 172.725 174.700 -0.648 0.000 1.070 402 T CA -0.273 61.608 62.100 -0.366 0.000 1.010 402 T CB 1.323 70.157 68.868 -0.057 0.000 1.264 402 T HN 0.232 nan 8.240 nan 0.000 0.532 403 F N 1.258 121.320 119.950 0.186 0.000 2.581 403 F HA 0.671 5.198 4.527 0.000 0.000 0.311 403 F C -0.860 175.164 175.800 0.374 0.000 1.113 403 F CA -0.928 57.209 58.000 0.229 0.000 0.935 403 F CB 1.826 40.916 39.000 0.151 0.000 1.232 403 F HN 0.489 nan 8.300 nan 0.000 0.445 404 W N 5.090 126.575 121.300 0.308 0.000 3.615 404 W HA 0.321 4.981 4.660 0.000 0.000 0.319 404 W C -0.382 176.299 176.519 0.270 0.000 1.172 404 W CA -0.528 56.961 57.345 0.240 0.000 1.240 404 W CB 1.710 31.273 29.460 0.171 0.000 1.313 404 W HN 0.842 nan 8.180 nan 0.000 0.487 405 E N 1.510 121.391 120.200 -0.531 0.000 3.287 405 E HA -0.393 3.957 4.350 0.000 0.000 0.405 405 E C 0.717 177.280 176.600 -0.061 0.000 1.541 405 E CA 2.029 58.230 56.400 -0.332 0.000 1.405 405 E CB -1.069 28.485 29.700 -0.244 0.000 1.576 405 E HN 0.554 nan 8.360 nan 0.000 0.474 406 N N 0.176 118.881 118.700 0.008 0.000 2.383 406 N HA 0.047 4.787 4.740 0.000 0.000 0.192 406 N C -0.588 174.721 175.510 -0.336 0.000 1.141 406 N CA 0.397 53.300 53.050 -0.245 0.000 0.851 406 N CB 0.180 38.380 38.487 -0.477 0.000 0.976 406 N HN 0.155 nan 8.380 nan 0.000 0.465 407 W N 0.965 122.339 121.300 0.122 0.000 2.702 407 W HA 0.410 5.070 4.660 0.000 0.000 0.331 407 W C 0.391 177.018 176.519 0.180 0.000 1.049 407 W CA -0.840 56.594 57.345 0.148 0.000 1.230 407 W CB 1.362 30.904 29.460 0.138 0.000 1.408 407 W HN -0.346 nan 8.180 nan 0.000 0.492 408 R N 3.933 124.652 120.500 0.364 0.000 2.254 408 R HA 0.528 4.868 4.340 0.000 0.000 0.318 408 R C -1.271 175.074 176.300 0.075 0.000 1.031 408 R CA -0.335 55.840 56.100 0.126 0.000 0.905 408 R CB 0.417 30.819 30.300 0.171 0.000 1.050 408 R HN 0.712 nan 8.270 nan 0.000 0.456 409 L N 4.281 125.433 121.223 -0.119 0.000 2.319 409 L HA 0.415 4.755 4.340 0.000 0.000 0.281 409 L C -0.188 176.612 176.870 -0.118 0.000 1.005 409 L CA -0.498 54.308 54.840 -0.057 0.000 0.828 409 L CB 1.781 43.817 42.059 -0.039 0.000 1.227 409 L HN 0.609 nan 8.230 nan 0.000 0.415 410 E N 3.023 123.192 120.200 -0.052 0.000 2.158 410 E HA 0.375 4.725 4.350 0.000 0.000 0.271 410 E C -1.091 175.489 176.600 -0.033 0.000 0.911 410 E CA -0.808 55.561 56.400 -0.052 0.000 0.767 410 E CB 1.994 31.682 29.700 -0.019 0.000 1.120 410 E HN 0.337 nan 8.360 nan 0.000 0.405 411 V N 6.789 126.679 119.914 -0.041 0.000 2.403 411 V HA 0.007 4.127 4.120 0.000 0.000 0.265 411 V C 0.900 176.985 176.094 -0.014 0.000 1.034 411 V CA 0.221 62.504 62.300 -0.028 0.000 1.036 411 V CB 0.326 32.129 31.823 -0.033 0.000 1.032 411 V HN 0.798 nan 8.190 nan 0.000 0.478 412 I N 2.767 123.333 120.570 -0.007 0.000 2.867 412 I HA 0.221 4.391 4.170 0.000 0.000 0.265 412 I C 0.772 176.888 176.117 -0.000 0.000 1.162 412 I CA 1.100 62.401 61.300 0.001 0.000 1.471 412 I CB 0.170 38.176 38.000 0.009 0.000 1.123 412 I HN 0.729 nan 8.210 nan 0.000 0.440 416 S N 2.073 117.772 115.700 -0.002 0.000 4.138 416 S HA -0.331 4.139 4.470 0.000 0.000 0.574 416 S C 1.174 175.773 174.600 -0.003 0.000 1.895 416 S CA 1.355 59.554 58.200 -0.002 0.000 4.239 416 S CB -0.688 62.512 63.200 -0.000 0.000 0.264 416 S HN 0.608 nan 8.310 nan 0.000 0.489 417 K N 2.181 122.581 120.400 -0.001 0.000 2.525 417 K HA 0.128 4.448 4.320 0.000 0.000 0.192 417 K C 0.653 177.252 176.600 -0.002 0.000 1.029 417 K CA 0.566 56.852 56.287 -0.001 0.000 1.029 417 K CB 0.029 32.531 32.500 0.002 0.000 0.814 417 K HN 0.270 nan 8.250 nan 0.000 0.503 418 R N 0.109 120.608 120.500 -0.003 0.000 2.854 418 R HA 0.412 4.752 4.340 0.000 0.000 0.271 418 R C -0.529 175.765 176.300 -0.010 0.000 0.994 418 R CA -0.805 55.291 56.100 -0.006 0.000 0.945 418 R CB 1.740 32.040 30.300 -0.000 0.000 1.194 418 R HN -0.065 nan 8.270 nan 0.000 0.476 419 I N 1.435 121.995 120.570 -0.017 0.000 2.556 419 I HA -0.067 4.103 4.170 0.000 0.000 0.284 419 I C 0.828 176.937 176.117 -0.014 0.000 1.114 419 I CA 0.454 61.742 61.300 -0.020 0.000 1.418 419 I CB 0.875 38.856 38.000 -0.032 0.000 1.394 419 I HN 0.732 nan 8.210 nan 0.000 0.552 420 D N 5.376 125.770 120.400 -0.010 0.000 2.201 420 D HA 0.031 4.671 4.640 0.000 0.000 0.209 420 D C 0.057 176.354 176.300 -0.005 0.000 0.961 420 D CA 1.405 55.401 54.000 -0.006 0.000 0.861 420 D CB 0.555 41.354 40.800 -0.002 0.000 0.997 420 D HN 0.225 nan 8.370 nan 0.000 0.486 421 K N 0.012 120.409 120.400 -0.005 0.000 2.498 421 K HA 0.479 4.799 4.320 0.000 0.000 0.254 421 K C -1.379 175.219 176.600 -0.004 0.000 0.933 421 K CA -0.842 55.445 56.287 0.000 0.000 0.806 421 K CB 2.845 35.349 32.500 0.008 0.000 1.301 421 K HN -0.167 nan 8.250 nan 0.000 0.432 422 V N 2.387 122.301 119.914 -0.001 0.000 2.656 422 V HA 0.392 4.512 4.120 0.000 0.000 0.307 422 V C -0.865 175.246 176.094 0.028 0.000 1.051 422 V CA -1.060 61.239 62.300 -0.002 0.000 0.893 422 V CB 2.180 33.987 31.823 -0.027 0.000 0.999 422 V HN 0.605 nan 8.190 nan 0.000 0.426 423 L N 4.249 125.496 121.223 0.039 0.000 2.264 423 L HA 0.845 5.185 4.340 0.000 0.000 0.289 423 L C 0.253 177.190 176.870 0.113 0.000 1.044 423 L CA -0.022 54.866 54.840 0.081 0.000 0.807 423 L CB 0.984 43.083 42.059 0.068 0.000 1.192 423 L HN 0.808 nan 8.230 nan 0.000 0.425 424 A N 3.639 126.571 122.820 0.187 0.000 2.271 424 A HA 0.785 5.105 4.320 0.000 0.000 0.317 424 A C -0.416 177.494 177.584 0.544 0.000 1.245 424 A CA -0.376 51.836 52.037 0.291 0.000 0.857 424 A CB 0.522 19.543 19.000 0.034 0.000 1.175 424 A HN 0.695 nan 8.150 nan 0.000 0.512 425 T N 2.249 117.132 114.554 0.548 0.000 2.848 425 T HA 0.337 4.687 4.350 0.000 0.000 0.285 425 T C -0.224 174.607 174.700 0.219 0.000 0.995 425 T CA -0.606 61.731 62.100 0.396 0.000 0.970 425 T CB 1.368 70.354 68.868 0.196 0.000 0.976 425 T HN 0.651 nan 8.240 nan 0.000 0.441 426 K N 3.439 123.734 120.400 -0.176 0.000 2.379 426 K HA 0.320 4.640 4.320 0.000 0.000 0.284 426 K C 0.082 176.530 176.600 -0.254 0.000 1.044 426 K CA -0.266 55.646 56.287 -0.626 0.000 0.974 426 K CB 0.331 32.347 32.500 -0.807 0.000 0.962 426 K HN 0.492 nan 8.250 nan 0.000 0.474 427 I N 0.000 120.439 120.570 -0.218 0.000 2.984 427 I HA 0.000 4.170 4.170 0.000 0.000 0.288 427 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 427 I CB 0.000 37.989 38.000 -0.017 0.000 1.214 427 I HN 0.000 nan 8.210 nan 0.000 0.494