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 2w81_1_E DATA FIRST_RESID 322 DATA SEQUENCE LKPcDYPDIK HGGLYHENMR RPYFPVAVGK YYSYYcDEHF ETPSGSYWDH DATA SEQUENCE IHcTQDGWSP AVPcLRKcYF PYLENGYNQN HGRKFVQGKS IDVAcHPGYA DATA SEQUENCE LPKAQTTVTc MENGWSPTPR cI 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 322 L HA 0.000 nan 4.340 nan 0.000 0.249 322 L C 0.000 176.867 176.870 -0.004 0.000 1.165 322 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 322 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 323 K N 6.627 127.029 120.400 0.004 0.000 2.675 323 K HA 0.534 4.851 4.320 -0.005 0.000 0.224 323 K C -2.285 174.325 176.600 0.017 0.000 1.003 323 K CA -1.198 55.095 56.287 0.009 0.000 1.034 323 K CB 2.060 34.576 32.500 0.028 0.000 1.218 323 K HN 0.386 nan 8.250 nan 0.000 0.507 324 P HA 0.157 nan 4.420 nan 0.000 0.268 324 P C -0.121 177.169 177.300 -0.018 0.000 1.248 324 P CA -0.017 63.077 63.100 -0.011 0.000 0.851 324 P CB 0.323 32.001 31.700 -0.037 0.000 1.238 325 c N 2.236 120.804 118.600 -0.055 0.000 2.281 325 c HA 0.400 4.968 4.570 -0.005 0.000 0.336 325 c C 0.576 174.856 174.090 0.317 0.000 1.217 325 c CA -0.234 56.043 56.329 -0.086 0.000 1.730 325 c CB -0.895 41.237 42.510 -0.629 0.000 2.338 325 c HN 0.190 nan 8.230 nan 0.000 0.521 326 D N 0.104 120.734 120.400 0.383 0.000 2.432 326 D HA 0.175 4.812 4.640 -0.005 0.000 0.258 326 D C -0.160 176.374 176.300 0.391 0.000 1.146 326 D CA -0.355 53.891 54.000 0.409 0.000 1.015 326 D CB 0.332 41.272 40.800 0.233 0.000 1.107 326 D HN 0.582 nan 8.370 nan 0.000 0.529 327 Y N 1.603 121.799 120.300 -0.174 0.000 2.805 327 Y HA 0.072 4.619 4.550 -0.005 0.000 0.331 327 Y C -1.745 173.882 175.900 -0.455 0.000 1.241 327 Y CA -0.847 56.799 58.100 -0.756 0.000 1.546 327 Y CB 0.257 38.284 38.460 -0.721 0.000 1.248 327 Y HN 0.072 nan 8.280 nan 0.000 0.559 328 P HA 0.078 nan 4.420 nan 0.000 0.282 328 P C -1.405 175.562 177.300 -0.555 0.000 1.262 328 P CA -0.278 62.260 63.100 -0.937 0.000 0.773 328 P CB 1.131 31.877 31.700 -1.590 0.000 0.879 329 D N 3.299 123.517 120.400 -0.303 0.000 2.396 329 D HA 0.265 4.902 4.640 -0.005 0.000 0.225 329 D C -0.360 175.773 176.300 -0.278 0.000 1.121 329 D CA -0.403 53.474 54.000 -0.205 0.000 0.853 329 D CB -0.140 40.585 40.800 -0.126 0.000 1.043 329 D HN 0.202 nan 8.370 nan 0.000 0.500 330 I N 4.634 125.005 120.570 -0.332 0.000 2.291 330 I HA 0.116 4.283 4.170 -0.005 0.000 0.292 330 I C 0.442 176.372 176.117 -0.311 0.000 1.064 330 I CA -0.786 60.299 61.300 -0.359 0.000 1.269 330 I CB 0.635 38.361 38.000 -0.457 0.000 1.418 330 I HN 0.094 nan 8.210 nan 0.000 0.485 331 K N 6.586 126.816 120.400 -0.285 0.000 2.412 331 K HA 0.065 4.383 4.320 -0.005 0.000 0.284 331 K C 0.347 176.695 176.600 -0.420 0.000 1.046 331 K CA 0.188 56.230 56.287 -0.408 0.000 0.999 331 K CB 0.012 32.315 32.500 -0.329 0.000 0.941 331 K HN 0.627 nan 8.250 nan 0.000 0.474 332 H N -0.625 118.228 119.070 -0.362 0.000 2.999 332 H HA -0.161 4.393 4.556 -0.005 0.000 0.262 332 H C 0.695 175.747 175.328 -0.460 0.000 1.240 332 H CA 1.018 56.681 56.048 -0.641 0.000 1.115 332 H CB -1.529 27.436 29.762 -1.327 0.000 1.274 332 H HN 0.872 nan 8.280 nan 0.000 0.358 333 G N -1.588 107.042 108.800 -0.282 0.000 2.529 333 G HA2 0.635 4.592 3.960 -0.005 0.000 0.238 333 G HA3 0.635 4.592 3.960 -0.005 0.000 0.238 333 G C -0.300 174.212 174.900 -0.647 0.000 1.207 333 G CA 0.213 45.080 45.100 -0.388 0.000 0.928 333 G HN 0.890 nan 8.290 nan 0.000 0.495 334 G N -1.536 106.626 108.800 -1.064 0.000 2.322 334 G HA2 0.528 4.485 3.960 -0.005 0.000 0.295 334 G HA3 0.528 4.485 3.960 -0.005 0.000 0.295 334 G C -1.510 172.955 174.900 -0.725 0.000 1.369 334 G CA -0.791 43.819 45.100 -0.817 0.000 0.821 334 G HN 0.698 nan 8.290 nan 0.000 0.536 335 L N 0.040 121.065 121.223 -0.330 0.000 2.399 335 L HA 0.476 4.813 4.340 -0.005 0.000 0.266 335 L C -0.234 176.638 176.870 0.003 0.000 1.114 335 L CA -0.876 53.868 54.840 -0.159 0.000 0.804 335 L CB 1.009 42.965 42.059 -0.172 0.000 1.146 335 L HN 0.526 nan 8.230 nan 0.000 0.451 336 Y N 1.099 121.441 120.300 0.070 0.000 2.301 336 Y HA 0.159 4.706 4.550 -0.005 0.000 0.328 336 Y C 0.674 176.461 175.900 -0.189 0.000 1.242 336 Y CA -0.488 57.515 58.100 -0.162 0.000 1.323 336 Y CB 0.307 38.493 38.460 -0.458 0.000 1.266 336 Y HN 0.501 nan 8.280 nan 0.000 0.527 337 H N 0.833 120.098 119.070 0.326 0.000 2.713 337 H HA -0.243 4.310 4.556 -0.004 0.000 0.311 337 H C 1.548 176.998 175.328 0.204 0.000 1.175 337 H CA 0.920 57.095 56.048 0.211 0.000 1.143 337 H CB -1.481 28.390 29.762 0.181 0.000 1.434 337 H HN 0.937 nan 8.280 nan 0.000 0.418 338 E N 1.645 121.998 120.200 0.255 0.000 2.114 338 E HA -0.284 4.063 4.350 -0.005 0.000 0.199 338 E C 1.990 178.709 176.600 0.199 0.000 1.008 338 E CA 1.966 58.507 56.400 0.236 0.000 0.810 338 E CB 0.095 29.897 29.700 0.169 0.000 0.739 338 E HN 0.665 nan 8.360 nan 0.000 0.456 339 N N 0.868 119.666 118.700 0.163 0.000 2.084 339 N HA -0.218 4.519 4.740 -0.005 0.000 0.190 339 N C 1.906 177.521 175.510 0.174 0.000 1.030 339 N CA 2.029 55.154 53.050 0.125 0.000 0.849 339 N CB -0.723 37.822 38.487 0.097 0.000 1.012 339 N HN 0.327 nan 8.380 nan 0.000 0.423 340 M N -0.197 119.529 119.600 0.210 0.000 2.296 340 M HA 0.053 4.530 4.480 -0.005 0.000 0.265 340 M C 2.254 178.754 176.300 0.333 0.000 1.064 340 M CA 1.184 56.623 55.300 0.231 0.000 1.109 340 M CB -0.002 32.693 32.600 0.157 0.000 1.396 340 M HN 0.163 nan 8.290 nan 0.000 0.430 341 R N -0.667 120.034 120.500 0.336 0.000 2.066 341 R HA 0.012 4.349 4.340 -0.005 0.000 0.224 341 R C 2.247 178.896 176.300 0.582 0.000 1.122 341 R CA 0.712 57.058 56.100 0.411 0.000 0.974 341 R CB -0.325 30.172 30.300 0.328 0.000 0.871 341 R HN 0.280 nan 8.270 nan 0.000 0.435 342 R N 1.162 121.935 120.500 0.456 0.000 2.140 342 R HA -0.144 4.193 4.340 -0.005 0.000 0.250 342 R C -0.843 175.636 176.300 0.298 0.000 1.150 342 R CA 1.806 58.098 56.100 0.319 0.000 0.966 342 R CB -0.984 29.261 30.300 -0.092 0.000 0.869 342 R HN 0.145 nan 8.270 nan 0.000 0.445 343 P HA -0.086 nan 4.420 nan 0.000 0.234 343 P C -0.278 176.842 177.300 -0.301 0.000 1.167 343 P CA 1.123 64.132 63.100 -0.152 0.000 0.763 343 P CB 0.040 31.527 31.700 -0.355 0.000 0.835 344 Y N -2.748 117.648 120.300 0.159 0.000 2.555 344 Y HA 0.302 4.848 4.550 -0.005 0.000 0.259 344 Y C 0.616 176.483 175.900 -0.054 0.000 1.179 344 Y CA -0.641 57.475 58.100 0.028 0.000 1.230 344 Y CB -0.380 38.053 38.460 -0.044 0.000 1.146 344 Y HN -0.186 nan 8.280 nan 0.000 0.526 345 F N 2.172 122.227 119.950 0.176 0.000 2.403 345 F HA 0.487 5.011 4.527 -0.004 0.000 0.326 345 F C -1.651 174.220 175.800 0.117 0.000 1.081 345 F CA -2.787 55.319 58.000 0.177 0.000 1.041 345 F CB 0.321 39.460 39.000 0.231 0.000 1.234 345 F HN -0.125 nan 8.300 nan 0.000 0.503 346 P HA 0.164 nan 4.420 nan 0.000 0.270 346 P C -0.872 176.511 177.300 0.138 0.000 1.223 346 P CA -0.087 63.203 63.100 0.317 0.000 0.785 346 P CB 1.342 33.158 31.700 0.192 0.000 0.923 347 V N 0.802 120.786 119.914 0.118 0.000 2.881 347 V HA 0.601 4.718 4.120 -0.005 0.000 0.316 347 V C 0.480 176.569 176.094 -0.009 0.000 1.070 347 V CA -0.737 61.549 62.300 -0.023 0.000 0.976 347 V CB 1.748 33.516 31.823 -0.092 0.000 1.038 347 V HN 0.919 nan 8.190 nan 0.000 0.446 348 A N 2.975 125.784 122.820 -0.019 0.000 2.259 348 A HA 0.653 4.970 4.320 -0.005 0.000 0.278 348 A C -0.154 177.398 177.584 -0.054 0.000 1.107 348 A CA -0.353 51.666 52.037 -0.030 0.000 0.828 348 A CB 0.451 19.442 19.000 -0.016 0.000 1.111 348 A HN 0.695 nan 8.150 nan 0.000 0.498 349 V N 0.395 120.277 119.914 -0.054 0.000 2.740 349 V HA 0.451 4.569 4.120 -0.005 0.000 0.303 349 V C 1.564 177.651 176.094 -0.012 0.000 1.054 349 V CA 1.576 63.843 62.300 -0.055 0.000 1.106 349 V CB 0.203 31.999 31.823 -0.046 0.000 0.957 349 V HN 1.890 nan 8.190 nan 0.000 0.486 350 G N 3.333 112.145 108.800 0.021 0.000 2.313 350 G HA2 -0.174 3.784 3.960 -0.005 0.000 0.215 350 G HA3 -0.174 3.784 3.960 -0.005 0.000 0.215 350 G C 0.335 175.325 174.900 0.151 0.000 1.023 350 G CA -0.331 44.817 45.100 0.081 0.000 0.626 350 G HN 0.529 nan 8.290 nan 0.000 0.503 351 K N 0.919 121.355 120.400 0.061 0.000 2.414 351 K HA 0.516 4.833 4.320 -0.005 0.000 0.272 351 K C -0.086 176.557 176.600 0.071 0.000 0.993 351 K CA 0.317 56.588 56.287 -0.027 0.000 0.964 351 K CB 0.434 32.943 32.500 0.016 0.000 0.925 351 K HN 0.921 nan 8.250 nan 0.000 0.487 352 Y N -0.718 119.361 120.300 -0.369 0.000 2.592 352 Y HA 0.570 5.117 4.550 -0.005 0.000 0.334 352 Y C -1.606 173.916 175.900 -0.630 0.000 1.136 352 Y CA -1.384 56.543 58.100 -0.289 0.000 1.042 352 Y CB 0.995 39.194 38.460 -0.435 0.000 1.325 352 Y HN 0.445 nan 8.280 nan 0.000 0.457 353 Y N 0.607 121.092 120.300 0.308 0.000 2.534 353 Y HA 0.560 5.107 4.550 -0.005 0.000 0.345 353 Y C -0.250 175.898 175.900 0.413 0.000 1.031 353 Y CA -1.241 57.034 58.100 0.291 0.000 1.022 353 Y CB 2.512 41.091 38.460 0.197 0.000 1.292 353 Y HN 0.782 nan 8.280 nan 0.000 0.459 354 S N 1.914 117.952 115.700 0.564 0.000 2.549 354 S HA 0.475 4.942 4.470 -0.005 0.000 0.283 354 S C -0.939 173.897 174.600 0.393 0.000 1.320 354 S CA -0.361 58.030 58.200 0.320 0.000 1.058 354 S CB -0.063 63.358 63.200 0.368 0.000 0.882 354 S HN 0.657 nan 8.310 nan 0.000 0.498 355 Y N 0.005 120.368 120.300 0.105 0.000 2.609 355 Y HA 0.764 5.311 4.550 -0.005 0.000 0.342 355 Y C -1.102 174.682 175.900 -0.193 0.000 1.058 355 Y CA -1.994 55.994 58.100 -0.187 0.000 1.055 355 Y CB 0.902 39.216 38.460 -0.244 0.000 1.292 355 Y HN 0.782 nan 8.280 nan 0.000 0.476 356 Y N -0.656 119.407 120.300 -0.395 0.000 2.485 356 Y HA 0.822 5.369 4.550 -0.005 0.000 0.345 356 Y C -1.083 174.820 175.900 0.004 0.000 0.998 356 Y CA -1.928 56.015 58.100 -0.262 0.000 1.059 356 Y CB 1.021 39.266 38.460 -0.358 0.000 1.234 356 Y HN 0.903 nan 8.280 nan 0.000 0.461 357 c N 2.816 121.526 118.600 0.185 0.000 2.349 357 c HA 0.429 4.996 4.570 -0.005 0.000 0.361 357 c C 0.235 174.539 174.090 0.356 0.000 1.189 357 c CA -0.295 56.158 56.329 0.206 0.000 2.155 357 c CB 0.982 43.653 42.510 0.268 0.000 2.336 357 c HN 0.890 nan 8.230 nan 0.000 0.540 358 D N 0.389 120.957 120.400 0.280 0.000 2.440 358 D HA 0.064 4.701 4.640 -0.005 0.000 0.269 358 D C 1.210 177.677 176.300 0.280 0.000 1.249 358 D CA -0.365 53.808 54.000 0.289 0.000 1.055 358 D CB 0.111 41.021 40.800 0.183 0.000 1.104 358 D HN 0.605 nan 8.370 nan 0.000 0.561 359 E N -0.441 119.829 120.200 0.117 0.000 2.187 359 E HA -0.221 4.126 4.350 -0.005 0.000 0.199 359 E C 0.214 176.676 176.600 -0.229 0.000 1.004 359 E CA 1.339 57.664 56.400 -0.125 0.000 0.813 359 E CB -0.019 29.477 29.700 -0.340 0.000 0.736 359 E HN 0.395 nan 8.360 nan 0.000 0.468 360 H N -2.322 116.948 119.070 0.333 0.000 2.467 360 H HA 0.261 4.814 4.556 -0.005 0.000 0.275 360 H C -1.022 174.166 175.328 -0.235 0.000 1.131 360 H CA -0.482 55.628 56.048 0.103 0.000 0.989 360 H CB 0.136 29.910 29.762 0.021 0.000 1.696 360 H HN -0.100 nan 8.280 nan 0.000 0.574 361 F N 0.127 120.162 119.950 0.142 0.000 2.613 361 F HA 0.424 4.947 4.527 -0.006 0.000 0.310 361 F C -0.211 175.658 175.800 0.115 0.000 1.085 361 F CA -0.895 57.167 58.000 0.103 0.000 0.945 361 F CB 2.335 41.396 39.000 0.102 0.000 1.298 361 F HN -0.009 nan 8.300 nan 0.000 0.455 362 E N -0.037 120.301 120.200 0.231 0.000 2.393 362 E HA 0.413 4.760 4.350 -0.005 0.000 0.273 362 E C -1.065 175.612 176.600 0.128 0.000 0.918 362 E CA -1.020 55.472 56.400 0.153 0.000 0.773 362 E CB 2.617 32.363 29.700 0.077 0.000 1.275 362 E HN 0.651 nan 8.360 nan 0.000 0.451 363 T N -1.934 112.653 114.554 0.055 0.000 2.816 363 T HA 0.219 4.566 4.350 -0.005 0.000 0.282 363 T C -1.987 172.729 174.700 0.026 0.000 0.993 363 T CA -1.504 60.624 62.100 0.048 0.000 0.994 363 T CB 0.924 69.727 68.868 -0.108 0.000 1.025 363 T HN 0.103 nan 8.240 nan 0.000 0.529 364 P HA -0.010 nan 4.420 nan 0.000 0.228 364 P C 1.546 178.836 177.300 -0.016 0.000 1.151 364 P CA 0.765 63.880 63.100 0.025 0.000 0.770 364 P CB -0.091 31.637 31.700 0.047 0.000 0.786 365 S N -1.645 114.022 115.700 -0.055 0.000 2.527 365 S HA 0.170 4.637 4.470 -0.005 0.000 0.222 365 S C 1.699 176.243 174.600 -0.094 0.000 0.985 365 S CA 0.696 58.838 58.200 -0.097 0.000 0.921 365 S CB -1.184 61.908 63.200 -0.179 0.000 0.772 365 S HN 0.249 nan 8.310 nan 0.000 0.529 366 G N 0.465 109.222 108.800 -0.072 0.000 2.157 366 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.248 366 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.248 366 G C 0.150 175.026 174.900 -0.040 0.000 0.979 366 G CA 0.414 45.486 45.100 -0.046 0.000 0.650 366 G HN 0.950 nan 8.290 nan 0.000 0.529 367 S N -1.034 114.595 115.700 -0.118 0.000 2.719 367 S HA 0.676 5.143 4.470 -0.005 0.000 0.285 367 S C 1.305 175.862 174.600 -0.073 0.000 1.137 367 S CA 0.266 58.366 58.200 -0.166 0.000 1.012 367 S CB 0.662 63.557 63.200 -0.508 0.000 1.134 367 S HN 1.067 nan 8.310 nan 0.000 0.544 368 Y N -0.010 120.360 120.300 0.117 0.000 2.457 368 Y HA 0.483 5.031 4.550 -0.004 0.000 0.263 368 Y C 0.275 176.313 175.900 0.229 0.000 1.164 368 Y CA -1.153 57.057 58.100 0.183 0.000 1.274 368 Y CB -0.218 38.376 38.460 0.224 0.000 1.097 368 Y HN 0.570 nan 8.280 nan 0.000 0.523 369 W N -0.049 120.855 121.300 -0.660 0.000 3.075 369 W HA 0.714 5.371 4.660 -0.006 0.000 0.334 369 W C -1.760 174.404 176.519 -0.592 0.000 1.243 369 W CA -0.903 56.098 57.345 -0.573 0.000 1.170 369 W CB 1.592 30.849 29.460 -0.337 0.000 1.452 369 W HN -0.099 nan 8.180 nan 0.000 0.572 370 D N -0.801 119.121 120.400 -0.797 0.000 3.805 370 D HA 0.303 4.940 4.640 -0.005 0.000 0.358 370 D C -1.730 174.254 176.300 -0.527 0.000 1.539 370 D CA -0.289 53.227 54.000 -0.806 0.000 0.948 370 D CB 0.816 41.303 40.800 -0.522 0.000 1.486 370 D HN 0.523 nan 8.370 nan 0.000 0.594 371 H N -0.264 118.864 119.070 0.098 0.000 2.667 371 H HA 0.610 5.164 4.556 -0.004 0.000 0.353 371 H C -0.703 174.826 175.328 0.334 0.000 1.072 371 H CA -0.572 55.645 56.048 0.281 0.000 1.214 371 H CB 2.130 31.960 29.762 0.114 0.000 1.600 371 H HN 0.172 nan 8.280 nan 0.000 0.527 372 I N 3.913 124.736 120.570 0.421 0.000 2.377 372 I HA 0.257 4.425 4.170 -0.005 0.000 0.293 372 I C -0.622 175.726 176.117 0.384 0.000 0.987 372 I CA -0.501 60.964 61.300 0.275 0.000 1.185 372 I CB 0.303 38.243 38.000 -0.101 0.000 1.341 372 I HN 0.645 nan 8.210 nan 0.000 0.455 373 H N 5.858 125.228 119.070 0.501 0.000 2.472 373 H HA 0.196 4.749 4.556 -0.005 0.000 0.338 373 H C -0.741 174.753 175.328 0.276 0.000 1.133 373 H CA -0.606 55.694 56.048 0.419 0.000 1.216 373 H CB 2.146 32.033 29.762 0.207 0.000 1.497 373 H HN 0.587 nan 8.280 nan 0.000 0.500 374 c N 4.675 123.337 118.600 0.103 0.000 2.256 374 c HA 0.340 4.907 4.570 -0.005 0.000 0.333 374 c C 0.917 174.903 174.090 -0.173 0.000 1.183 374 c CA -0.241 55.834 56.329 -0.424 0.000 1.692 374 c CB -1.796 40.343 42.510 -0.618 0.000 2.274 374 c HN 0.871 nan 8.230 nan 0.000 0.509 375 T N 2.652 117.113 114.554 -0.155 0.000 2.949 375 T HA 0.343 4.690 4.350 -0.005 0.000 0.287 375 T C 0.900 175.541 174.700 -0.099 0.000 1.034 375 T CA -0.475 61.577 62.100 -0.080 0.000 1.018 375 T CB 1.209 70.062 68.868 -0.026 0.000 1.135 375 T HN 0.705 nan 8.240 nan 0.000 0.532 376 Q N -0.075 119.688 119.800 -0.062 0.000 2.217 376 Q HA -0.137 4.200 4.340 -0.005 0.000 0.209 376 Q C 0.494 176.465 176.000 -0.049 0.000 0.988 376 Q CA 1.590 57.361 55.803 -0.053 0.000 0.878 376 Q CB -0.096 28.621 28.738 -0.034 0.000 0.909 376 Q HN 0.621 nan 8.270 nan 0.000 0.424 377 D N -0.540 119.835 120.400 -0.042 0.000 2.491 377 D HA 0.240 4.877 4.640 -0.005 0.000 0.228 377 D C 0.434 176.718 176.300 -0.027 0.000 1.183 377 D CA 0.644 54.629 54.000 -0.025 0.000 0.827 377 D CB 0.396 41.190 40.800 -0.009 0.000 0.989 377 D HN 0.298 nan 8.370 nan 0.000 0.494 378 G N 0.328 109.082 108.800 -0.078 0.000 2.660 378 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.247 378 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.247 378 G C -0.742 174.095 174.900 -0.105 0.000 1.328 378 G CA -0.953 44.082 45.100 -0.109 0.000 0.884 378 G HN 0.202 nan 8.290 nan 0.000 0.531 379 W N 0.721 122.042 121.300 0.034 0.000 2.223 379 W HA 0.473 5.130 4.660 -0.004 0.000 0.334 379 W C 1.009 177.546 176.519 0.029 0.000 1.334 379 W CA 0.988 58.353 57.345 0.034 0.000 1.246 379 W CB 1.048 30.497 29.460 -0.019 0.000 1.184 379 W HN 0.863 nan 8.180 nan 0.000 0.563 380 S N 5.125 121.032 115.700 0.345 0.000 2.538 380 S HA 0.539 5.007 4.470 -0.005 0.000 0.288 380 S C -2.527 172.231 174.600 0.263 0.000 1.108 380 S CA -1.917 56.419 58.200 0.227 0.000 0.971 380 S CB 1.535 64.826 63.200 0.151 0.000 1.041 380 S HN 0.195 nan 8.310 nan 0.000 0.483 381 P HA 0.231 nan 4.420 nan 0.000 0.272 381 P C 0.625 177.970 177.300 0.076 0.000 1.223 381 P CA -0.222 62.943 63.100 0.109 0.000 0.784 381 P CB 0.781 32.541 31.700 0.101 0.000 0.923 382 A N 3.026 125.888 122.820 0.070 0.000 1.933 382 A HA -0.060 4.257 4.320 -0.005 0.000 0.218 382 A C 1.201 178.802 177.584 0.029 0.000 1.175 382 A CA 1.724 53.796 52.037 0.058 0.000 0.628 382 A CB -0.760 18.271 19.000 0.052 0.000 0.814 382 A HN 0.485 nan 8.150 nan 0.000 0.444 383 V N 0.583 120.517 119.914 0.033 0.000 2.250 383 V HA 0.358 4.475 4.120 -0.005 0.000 0.268 383 V C -1.783 174.336 176.094 0.041 0.000 1.043 383 V CA -1.519 60.801 62.300 0.034 0.000 0.814 383 V CB 1.331 33.188 31.823 0.056 0.000 1.072 383 V HN 0.254 nan 8.190 nan 0.000 0.451 384 P HA 0.027 nan 4.420 nan 0.000 0.217 384 P C 0.400 177.806 177.300 0.177 0.000 1.150 384 P CA 0.671 63.748 63.100 -0.038 0.000 0.832 384 P CB 0.230 31.645 31.700 -0.476 0.000 0.787 385 c N 1.097 119.783 118.600 0.144 0.000 2.369 385 c HA 0.584 5.151 4.570 -0.005 0.000 0.322 385 c C -0.380 173.901 174.090 0.319 0.000 1.258 385 c CA -0.669 55.811 56.329 0.252 0.000 1.487 385 c CB 0.857 43.480 42.510 0.187 0.000 2.165 385 c HN 0.079 nan 8.230 nan 0.000 0.483 386 L N 3.007 124.422 121.223 0.321 0.000 2.346 386 L HA 0.607 4.944 4.340 -0.005 0.000 0.274 386 L C 0.191 177.088 176.870 0.045 0.000 1.007 386 L CA -0.414 54.546 54.840 0.200 0.000 0.818 386 L CB 1.322 43.427 42.059 0.076 0.000 1.284 386 L HN 0.674 nan 8.230 nan 0.000 0.424 387 R N 3.189 123.555 120.500 -0.224 0.000 2.543 387 R HA 0.338 4.675 4.340 -0.005 0.000 0.277 387 R C -0.512 175.533 176.300 -0.425 0.000 1.074 387 R CA -0.009 55.650 56.100 -0.734 0.000 1.076 387 R CB 0.464 30.421 30.300 -0.573 0.000 0.993 387 R HN 0.636 nan 8.270 nan 0.000 0.459 388 K N 3.112 123.256 120.400 -0.426 0.000 2.324 388 K HA 0.507 4.824 4.320 -0.005 0.000 0.253 388 K C -1.333 175.073 176.600 -0.323 0.000 0.932 388 K CA -0.774 55.324 56.287 -0.316 0.000 0.799 388 K CB 1.293 33.631 32.500 -0.271 0.000 1.154 388 K HN 0.458 nan 8.250 nan 0.000 0.425 389 c N 2.358 120.721 118.600 -0.394 0.000 2.382 389 c HA 0.476 5.043 4.570 -0.005 0.000 0.327 389 c C -0.885 173.199 174.090 -0.010 0.000 1.250 389 c CA -0.782 55.297 56.329 -0.417 0.000 1.707 389 c CB -0.664 40.980 42.510 -1.444 0.000 2.272 389 c HN 0.734 nan 8.230 nan 0.000 0.506 390 Y N 0.848 121.287 120.300 0.232 0.000 2.330 390 Y HA 0.421 4.972 4.550 0.002 0.000 0.336 390 Y C 0.120 176.436 175.900 0.694 0.000 1.036 390 Y CA -0.839 57.492 58.100 0.385 0.000 1.125 390 Y CB 0.470 39.054 38.460 0.208 0.000 1.194 390 Y HN 0.642 nan 8.280 nan 0.000 0.469 391 F N 7.368 127.737 119.950 0.699 0.000 2.494 391 F HA 0.274 4.801 4.527 0.001 0.000 0.369 391 F C -1.931 174.088 175.800 0.364 0.000 1.098 391 F CA -2.589 55.714 58.000 0.504 0.000 1.154 391 F CB 0.329 39.614 39.000 0.476 0.000 1.103 391 F HN 0.317 nan 8.300 nan 0.000 0.549 392 P HA -0.042 nan 4.420 nan 0.000 0.272 392 P C -1.141 176.122 177.300 -0.062 0.000 1.240 392 P CA -0.122 62.943 63.100 -0.057 0.000 0.791 392 P CB 0.463 32.023 31.700 -0.234 0.000 0.978 393 Y N 1.529 121.696 120.300 -0.222 0.000 2.425 393 Y HA 0.216 4.763 4.550 -0.006 0.000 0.331 393 Y C -0.218 175.491 175.900 -0.318 0.000 1.157 393 Y CA 0.011 57.794 58.100 -0.528 0.000 1.372 393 Y CB 0.037 38.084 38.460 -0.688 0.000 1.253 393 Y HN 0.137 nan 8.280 nan 0.000 0.536 394 L N 7.727 128.361 121.223 -0.980 0.000 2.270 394 L HA 0.174 4.511 4.340 -0.005 0.000 0.286 394 L C 1.394 177.613 176.870 -1.085 0.000 1.059 394 L CA -0.140 54.221 54.840 -0.797 0.000 0.839 394 L CB 1.025 42.774 42.059 -0.517 0.000 1.221 394 L HN 0.837 nan 8.230 nan 0.000 0.431 395 E N 3.396 123.171 120.200 -0.709 0.000 2.065 395 E HA -0.251 4.096 4.350 -0.005 0.000 0.201 395 E C 0.315 176.617 176.600 -0.496 0.000 1.016 395 E CA 1.840 57.985 56.400 -0.425 0.000 0.818 395 E CB 0.184 29.773 29.700 -0.185 0.000 0.749 395 E HN 0.687 nan 8.360 nan 0.000 0.453 396 N N -0.292 118.040 118.700 -0.612 0.000 2.699 396 N HA 0.320 5.058 4.740 -0.005 0.000 0.317 396 N C -0.850 174.053 175.510 -1.011 0.000 1.661 396 N CA -0.057 52.498 53.050 -0.825 0.000 0.979 396 N CB 1.691 39.412 38.487 -1.277 0.000 1.329 396 N HN 0.194 nan 8.380 nan 0.000 0.497 397 G N -0.400 107.683 108.800 -1.195 0.000 2.649 397 G HA2 0.309 4.266 3.960 -0.005 0.000 0.290 397 G HA3 0.309 4.266 3.960 -0.005 0.000 0.290 397 G C -1.663 172.642 174.900 -0.991 0.000 1.426 397 G CA -0.589 43.863 45.100 -1.079 0.000 0.794 397 G HN 0.049 nan 8.290 nan 0.000 0.483 398 Y N 0.771 120.886 120.300 -0.308 0.000 2.377 398 Y HA 0.256 4.804 4.550 -0.003 0.000 0.330 398 Y C 1.166 177.015 175.900 -0.086 0.000 1.108 398 Y CA -0.410 57.629 58.100 -0.102 0.000 1.308 398 Y CB 0.909 39.374 38.460 0.008 0.000 1.216 398 Y HN 0.287 nan 8.280 nan 0.000 0.518 399 N N 3.767 122.534 118.700 0.111 0.000 3.025 399 N HA 0.052 4.789 4.740 -0.005 0.000 0.315 399 N C 0.244 175.877 175.510 0.206 0.000 1.511 399 N CA -0.002 53.133 53.050 0.140 0.000 1.097 399 N CB 0.750 39.304 38.487 0.111 0.000 1.395 399 N HN 0.787 nan 8.380 nan 0.000 0.511 400 Q N 0.088 119.975 119.800 0.145 0.000 2.187 400 Q HA 0.133 4.471 4.340 -0.005 0.000 0.199 400 Q C 0.833 176.889 176.000 0.093 0.000 0.957 400 Q CA 0.963 56.826 55.803 0.100 0.000 0.857 400 Q CB 0.256 29.019 28.738 0.041 0.000 0.929 400 Q HN 0.254 nan 8.270 nan 0.000 0.453 401 N N -0.136 118.604 118.700 0.067 0.000 2.268 401 N HA -0.046 4.691 4.740 -0.005 0.000 0.204 401 N C -0.610 175.101 175.510 0.335 0.000 1.124 401 N CA 0.056 53.139 53.050 0.055 0.000 0.838 401 N CB 0.108 38.389 38.487 -0.343 0.000 0.994 401 N HN 0.384 nan 8.380 nan 0.000 0.489 402 H N 0.177 119.417 119.070 0.283 0.000 3.046 402 H HA 0.145 4.697 4.556 -0.007 0.000 0.303 402 H C 1.192 176.681 175.328 0.269 0.000 1.002 402 H CA 1.122 57.377 56.048 0.345 0.000 1.460 402 H CB 0.323 30.263 29.762 0.297 0.000 1.493 402 H HN 0.426 nan 8.280 nan 0.000 0.559 403 G N 4.652 113.575 108.800 0.206 0.000 2.241 403 G HA2 -0.286 3.672 3.960 -0.005 0.000 0.244 403 G HA3 -0.286 3.672 3.960 -0.005 0.000 0.244 403 G C 0.561 175.546 174.900 0.141 0.000 0.998 403 G CA 0.061 45.203 45.100 0.070 0.000 0.621 403 G HN 0.675 nan 8.290 nan 0.000 0.519 404 R N 0.792 121.375 120.500 0.139 0.000 2.638 404 R HA 0.319 4.656 4.340 -0.005 0.000 0.268 404 R C 0.223 176.374 176.300 -0.249 0.000 1.006 404 R CA 0.565 56.598 56.100 -0.112 0.000 1.088 404 R CB 0.294 30.479 30.300 -0.191 0.000 0.950 404 R HN 0.233 nan 8.270 nan 0.000 0.419 405 K N 2.902 122.987 120.400 -0.525 0.000 2.265 405 K HA 0.294 4.611 4.320 -0.005 0.000 0.267 405 K C -1.125 175.074 176.600 -0.668 0.000 0.994 405 K CA -0.280 55.670 56.287 -0.561 0.000 0.860 405 K CB 0.882 33.087 32.500 -0.491 0.000 1.099 405 K HN 0.250 nan 8.250 nan 0.000 0.448 406 F N 1.199 121.075 119.950 -0.122 0.000 2.538 406 F HA 0.401 4.924 4.527 -0.007 0.000 0.325 406 F C 0.188 175.872 175.800 -0.192 0.000 1.066 406 F CA -1.023 56.925 58.000 -0.087 0.000 0.946 406 F CB 1.368 40.398 39.000 0.051 0.000 1.199 406 F HN 0.086 nan 8.300 nan 0.000 0.473 407 V N 1.823 121.770 119.914 0.056 0.000 2.837 407 V HA 0.287 4.404 4.120 -0.005 0.000 0.310 407 V C -0.197 175.859 176.094 -0.064 0.000 1.059 407 V CA -0.645 61.632 62.300 -0.039 0.000 1.004 407 V CB 1.715 33.531 31.823 -0.012 0.000 1.045 407 V HN 0.800 nan 8.190 nan 0.000 0.465 408 Q N 2.706 122.448 119.800 -0.096 0.000 2.262 408 Q HA 0.287 4.624 4.340 -0.005 0.000 0.298 408 Q C 1.028 177.005 176.000 -0.038 0.000 1.083 408 Q CA 1.259 57.005 55.803 -0.094 0.000 0.962 408 Q CB 0.229 28.928 28.738 -0.065 0.000 1.104 408 Q HN 1.281 nan 8.270 nan 0.000 0.376 409 G N 3.577 112.357 108.800 -0.035 0.000 2.259 409 G HA2 -0.230 3.728 3.960 -0.005 0.000 0.217 409 G HA3 -0.230 3.728 3.960 -0.005 0.000 0.217 409 G C -0.175 174.733 174.900 0.013 0.000 1.001 409 G CA -0.238 44.861 45.100 -0.001 0.000 0.627 409 G HN 0.542 nan 8.290 nan 0.000 0.501 410 K N 1.689 122.100 120.400 0.018 0.000 2.383 410 K HA 0.497 4.815 4.320 -0.005 0.000 0.286 410 K C -0.176 176.438 176.600 0.023 0.000 1.051 410 K CA 0.229 56.548 56.287 0.053 0.000 0.974 410 K CB 0.905 33.503 32.500 0.164 0.000 0.968 410 K HN 0.205 nan 8.250 nan 0.000 0.475 411 S N 3.049 118.749 115.700 -0.000 0.000 2.593 411 S HA 0.561 5.028 4.470 -0.005 0.000 0.297 411 S C -0.421 174.092 174.600 -0.147 0.000 1.112 411 S CA -0.765 57.430 58.200 -0.008 0.000 1.043 411 S CB 1.070 64.276 63.200 0.010 0.000 1.054 411 S HN 0.370 nan 8.310 nan 0.000 0.516 412 I N 2.264 122.720 120.570 -0.190 0.000 2.569 412 I HA 0.274 4.441 4.170 -0.005 0.000 0.290 412 I C -0.971 175.012 176.117 -0.223 0.000 1.088 412 I CA -0.645 60.450 61.300 -0.341 0.000 1.047 412 I CB 2.228 39.788 38.000 -0.732 0.000 1.237 412 I HN 0.544 nan 8.210 nan 0.000 0.421 413 D N 5.433 125.727 120.400 -0.177 0.000 2.350 413 D HA 0.241 4.879 4.640 -0.005 0.000 0.249 413 D C -0.180 176.045 176.300 -0.124 0.000 1.119 413 D CA -0.040 53.893 54.000 -0.111 0.000 0.886 413 D CB 2.246 43.002 40.800 -0.074 0.000 1.195 413 D HN 0.044 nan 8.370 nan 0.000 0.437 414 V N 1.449 121.328 119.914 -0.059 0.000 2.407 414 V HA 0.473 4.590 4.120 -0.005 0.000 0.278 414 V C 0.343 176.447 176.094 0.017 0.000 1.037 414 V CA -0.776 61.517 62.300 -0.011 0.000 0.900 414 V CB 1.339 33.171 31.823 0.016 0.000 0.983 414 V HN 0.647 nan 8.190 nan 0.000 0.459 415 A N 4.578 127.431 122.820 0.055 0.000 2.322 415 A HA 0.533 4.850 4.320 -0.005 0.000 0.327 415 A C -0.107 177.576 177.584 0.165 0.000 1.394 415 A CA -0.302 51.827 52.037 0.155 0.000 0.921 415 A CB 0.053 19.183 19.000 0.217 0.000 1.153 415 A HN 0.823 nan 8.150 nan 0.000 0.523 416 c N 1.574 120.226 118.600 0.087 0.000 2.459 416 c HA 0.353 4.920 4.570 -0.005 0.000 0.374 416 c C 1.083 175.180 174.090 0.012 0.000 1.241 416 c CA -0.260 56.052 56.329 -0.029 0.000 2.352 416 c CB -0.347 42.178 42.510 0.025 0.000 2.490 416 c HN 0.894 nan 8.230 nan 0.000 0.583 417 H N 1.483 120.403 119.070 -0.250 0.000 2.836 417 H HA 0.098 4.651 4.556 -0.004 0.000 0.368 417 H C -1.994 173.391 175.328 0.096 0.000 1.164 417 H CA -0.866 55.040 56.048 -0.238 0.000 1.425 417 H CB 0.195 29.794 29.762 -0.271 0.000 1.414 417 H HN 0.398 nan 8.280 nan 0.000 0.614 418 P HA -0.025 nan 4.420 nan 0.000 0.263 418 P C 0.565 177.937 177.300 0.119 0.000 1.195 418 P CA 1.178 64.366 63.100 0.148 0.000 0.762 418 P CB 0.593 32.348 31.700 0.091 0.000 0.799 419 G N 1.177 109.982 108.800 0.008 0.000 2.179 419 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.220 419 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.220 419 G C -0.341 174.306 174.900 -0.422 0.000 0.990 419 G CA -0.407 44.565 45.100 -0.213 0.000 0.646 419 G HN 0.456 nan 8.290 nan 0.000 0.517 420 Y N -0.045 120.254 120.300 -0.002 0.000 2.662 420 Y HA 0.825 5.373 4.550 -0.003 0.000 0.335 420 Y C 0.458 176.345 175.900 -0.022 0.000 1.066 420 Y CA -0.251 57.837 58.100 -0.021 0.000 1.116 420 Y CB 2.189 40.624 38.460 -0.043 0.000 1.308 420 Y HN 0.940 nan 8.280 nan 0.000 0.502 421 A N 0.127 123.033 122.820 0.144 0.000 2.522 421 A HA 0.471 4.788 4.320 -0.005 0.000 0.294 421 A C -1.883 175.719 177.584 0.031 0.000 1.001 421 A CA -0.960 51.115 52.037 0.063 0.000 0.642 421 A CB 0.383 19.407 19.000 0.040 0.000 1.326 421 A HN 0.678 nan 8.150 nan 0.000 0.435 422 L N 0.993 122.219 121.223 0.006 0.000 2.492 422 L HA 0.215 4.552 4.340 -0.005 0.000 0.280 422 L C -1.952 174.916 176.870 -0.004 0.000 1.240 422 L CA -1.046 53.786 54.840 -0.012 0.000 0.831 422 L CB 0.297 42.345 42.059 -0.018 0.000 1.100 422 L HN 0.440 nan 8.230 nan 0.000 0.505 423 P HA 0.095 nan 4.420 nan 0.000 0.279 423 P C -0.789 176.510 177.300 -0.002 0.000 1.239 423 P CA -0.224 62.873 63.100 -0.004 0.000 0.789 423 P CB 0.597 32.293 31.700 -0.007 0.000 0.933 424 K N 2.285 122.685 120.400 -0.000 0.000 3.167 424 K HA -0.221 4.096 4.320 -0.005 0.000 0.272 424 K C 0.371 176.972 176.600 0.002 0.000 1.137 424 K CA 0.852 57.140 56.287 0.001 0.000 0.800 424 K CB -2.384 30.118 32.500 0.003 0.000 1.253 424 K HN 0.807 nan 8.250 nan 0.000 0.497 425 A N -0.754 122.066 122.820 0.001 0.000 2.860 425 A HA -0.263 4.055 4.320 -0.005 0.000 0.267 425 A C 0.499 178.084 177.584 0.003 0.000 1.421 425 A CA 1.767 53.805 52.037 0.002 0.000 0.831 425 A CB -0.815 18.186 19.000 0.002 0.000 1.041 425 A HN 0.461 nan 8.150 nan 0.000 0.623 426 Q N -1.026 118.775 119.800 0.001 0.000 2.417 426 Q HA 0.455 4.792 4.340 -0.005 0.000 0.241 426 Q C 1.286 177.286 176.000 -0.000 0.000 1.008 426 Q CA 0.886 56.689 55.803 0.001 0.000 0.901 426 Q CB 1.118 29.855 28.738 -0.001 0.000 1.259 426 Q HN 0.913 nan 8.270 nan 0.000 0.489 427 T N -2.076 112.478 114.554 -0.001 0.000 2.992 427 T HA 0.148 4.495 4.350 -0.005 0.000 0.255 427 T C -0.235 174.458 174.700 -0.010 0.000 0.938 427 T CA 0.416 62.514 62.100 -0.003 0.000 0.895 427 T CB 0.531 69.398 68.868 -0.000 0.000 1.221 427 T HN 0.561 nan 8.240 nan 0.000 0.512 428 T N 1.830 116.380 114.554 -0.007 0.000 2.900 428 T HA 0.709 5.056 4.350 -0.005 0.000 0.295 428 T C -0.851 173.852 174.700 0.005 0.000 1.044 428 T CA -0.622 61.472 62.100 -0.010 0.000 0.995 428 T CB 1.919 70.786 68.868 -0.003 0.000 1.072 428 T HN 0.498 nan 8.240 nan 0.000 0.473 429 V N -0.715 119.202 119.914 0.004 0.000 2.540 429 V HA 0.879 4.996 4.120 -0.005 0.000 0.302 429 V C -0.551 175.686 176.094 0.239 0.000 1.035 429 V CA -0.558 61.781 62.300 0.065 0.000 0.873 429 V CB 1.511 33.276 31.823 -0.097 0.000 0.992 429 V HN 0.970 nan 8.190 nan 0.000 0.428 430 T N 3.534 118.283 114.554 0.324 0.000 2.888 430 T HA 0.351 4.698 4.350 -0.005 0.000 0.284 430 T C -0.289 174.577 174.700 0.276 0.000 1.017 430 T CA -0.319 61.958 62.100 0.295 0.000 1.022 430 T CB 1.507 70.450 68.868 0.125 0.000 1.013 430 T HN 1.049 nan 8.240 nan 0.000 0.465 431 c N 6.504 125.073 118.600 -0.051 0.000 2.252 431 c HA 0.467 5.035 4.570 -0.005 0.000 0.342 431 c C 0.399 174.361 174.090 -0.214 0.000 1.110 431 c CA -0.743 55.310 56.329 -0.460 0.000 1.581 431 c CB -2.285 39.854 42.510 -0.619 0.000 2.087 431 c HN 0.659 nan 8.230 nan 0.000 0.500 432 M N 3.079 122.590 119.600 -0.149 0.000 2.369 432 M HA 0.244 4.721 4.480 -0.005 0.000 0.291 432 M C 1.418 177.661 176.300 -0.096 0.000 1.178 432 M CA -0.089 55.167 55.300 -0.073 0.000 0.996 432 M CB 0.067 32.662 32.600 -0.009 0.000 1.472 432 M HN 0.693 nan 8.290 nan 0.000 0.496 433 E N 0.541 120.722 120.200 -0.031 0.000 2.265 433 E HA -0.185 4.163 4.350 -0.005 0.000 0.196 433 E C 0.563 177.155 176.600 -0.015 0.000 0.996 433 E CA 1.193 57.589 56.400 -0.007 0.000 0.832 433 E CB 0.267 30.015 29.700 0.081 0.000 0.756 433 E HN 0.507 nan 8.360 nan 0.000 0.491 434 N N -0.528 118.169 118.700 -0.005 0.000 2.205 434 N HA 0.179 4.917 4.740 -0.005 0.000 0.201 434 N C 0.199 175.688 175.510 -0.035 0.000 1.128 434 N CA 0.794 53.853 53.050 0.015 0.000 0.867 434 N CB 1.553 40.070 38.487 0.050 0.000 0.996 434 N HN 0.241 nan 8.380 nan 0.000 0.503 435 G N 0.039 108.775 108.800 -0.106 0.000 2.318 435 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.367 435 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.367 435 G C -1.638 173.190 174.900 -0.120 0.000 1.260 435 G CA -1.100 43.902 45.100 -0.164 0.000 1.055 435 G HN 0.139 nan 8.290 nan 0.000 0.484 436 W N 0.803 122.096 121.300 -0.012 0.000 2.210 436 W HA 0.513 5.167 4.660 -0.010 0.000 0.330 436 W C 0.837 177.348 176.519 -0.013 0.000 1.334 436 W CA 0.833 58.171 57.345 -0.011 0.000 1.227 436 W CB 1.263 30.705 29.460 -0.029 0.000 1.178 436 W HN 0.603 nan 8.180 nan 0.000 0.560 437 S N 5.323 121.218 115.700 0.324 0.000 2.776 437 S HA 0.428 4.895 4.470 -0.005 0.000 0.284 437 S C -2.359 172.325 174.600 0.140 0.000 1.160 437 S CA -1.497 56.806 58.200 0.171 0.000 1.051 437 S CB 0.899 64.165 63.200 0.109 0.000 1.037 437 S HN 0.175 nan 8.310 nan 0.000 0.485 438 P HA 0.310 nan 4.420 nan 0.000 0.284 438 P C -0.521 176.808 177.300 0.048 0.000 1.292 438 P CA -0.397 62.741 63.100 0.063 0.000 0.800 438 P CB 0.179 31.894 31.700 0.026 0.000 1.188 439 T N 2.546 117.114 114.554 0.024 0.000 2.866 439 T HA 0.106 4.453 4.350 -0.005 0.000 0.293 439 T C -2.076 172.540 174.700 -0.139 0.000 1.005 439 T CA 0.036 62.120 62.100 -0.028 0.000 1.162 439 T CB -1.039 67.816 68.868 -0.022 0.000 0.968 439 T HN 0.290 nan 8.240 nan 0.000 0.530 440 P HA 0.261 nan 4.420 nan 0.000 0.277 440 P C -0.334 176.760 177.300 -0.343 0.000 1.354 440 P CA -0.223 62.624 63.100 -0.422 0.000 0.891 440 P CB 0.191 31.340 31.700 -0.918 0.000 1.058 441 R N 1.848 122.217 120.500 -0.218 0.000 2.663 441 R HA 0.659 4.996 4.340 -0.005 0.000 0.267 441 R C -1.615 174.603 176.300 -0.137 0.000 1.038 441 R CA -0.702 55.284 56.100 -0.190 0.000 0.886 441 R CB 0.175 30.388 30.300 -0.145 0.000 1.249 441 R HN 0.175 nan 8.270 nan 0.000 0.463 442 c N 2.193 120.700 118.600 -0.155 0.000 2.358 442 c HA 0.792 5.360 4.570 -0.005 0.000 0.342 442 c C 0.134 174.231 174.090 0.010 0.000 1.234 442 c CA -0.230 56.044 56.329 -0.091 0.000 1.969 442 c CB 0.064 42.464 42.510 -0.184 0.000 2.346 442 c HN 0.808 nan 8.230 nan 0.000 0.525 443 I N 0.000 120.642 120.570 0.120 0.000 2.984 443 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 443 I CA 0.000 61.405 61.300 0.175 0.000 1.566 443 I CB 0.000 38.039 38.000 0.065 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494