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 2hbz_1_B DATA FIRST_RESID 318 DATA SEQUENCE IKKAHIEKDF IAFCSSTPDN VSWRHPTMGS VFIGRLIEHM QEYACSCDVE DATA SEQUENCE EIFRKVRFSF EQPDGRAQMP TTARVTLTRC FYLFPGH 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 318 I HA 0.000 nan 4.170 nan 0.000 0.288 318 I C 0.000 176.111 176.117 -0.010 0.000 1.063 318 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 318 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 319 K N 1.937 122.330 120.400 -0.012 0.000 2.385 319 K HA 0.570 4.890 4.320 0.000 0.000 0.248 319 K C -1.208 175.378 176.600 -0.024 0.000 0.955 319 K CA -1.057 55.219 56.287 -0.017 0.000 0.816 319 K CB 2.800 35.291 32.500 -0.014 0.000 1.250 319 K HN 0.516 nan 8.250 nan 0.000 0.434 320 K N 1.002 121.379 120.400 -0.037 0.000 2.174 320 K HA 0.530 4.850 4.320 0.000 0.000 0.275 320 K C -1.070 175.486 176.600 -0.073 0.000 1.015 320 K CA -0.309 55.943 56.287 -0.058 0.000 0.933 320 K CB 1.475 33.928 32.500 -0.079 0.000 1.025 320 K HN 0.669 nan 8.250 nan 0.000 0.463 321 A N 2.716 125.491 122.820 -0.075 0.000 2.515 321 A HA 0.331 4.651 4.320 0.000 0.000 0.298 321 A C -1.199 176.342 177.584 -0.070 0.000 1.059 321 A CA -0.819 51.176 52.037 -0.069 0.000 0.698 321 A CB 0.671 19.669 19.000 -0.003 0.000 1.289 321 A HN 0.766 nan 8.150 nan 0.000 0.404 322 H N 1.743 120.825 119.070 0.019 0.000 3.034 322 H HA -0.009 4.547 4.556 0.000 0.000 0.324 322 H C 1.172 176.524 175.328 0.041 0.000 1.015 322 H CA 1.025 57.090 56.048 0.029 0.000 1.429 322 H CB 0.982 30.764 29.762 0.032 0.000 1.429 322 H HN 0.672 nan 8.280 nan 0.000 0.585 323 I N 2.141 122.805 120.570 0.157 0.000 2.315 323 I HA -0.136 4.035 4.170 0.000 0.000 0.248 323 I C 0.803 177.016 176.117 0.159 0.000 1.117 323 I CA 1.448 62.820 61.300 0.119 0.000 1.404 323 I CB 0.279 38.326 38.000 0.079 0.000 1.071 323 I HN 0.611 nan 8.210 nan 0.000 0.419 324 E N 1.018 121.326 120.200 0.179 0.000 2.255 324 E HA 0.417 4.768 4.350 0.000 0.000 0.256 324 E C -0.906 175.820 176.600 0.210 0.000 0.887 324 E CA -0.689 55.850 56.400 0.232 0.000 0.782 324 E CB 0.699 30.468 29.700 0.116 0.000 1.214 324 E HN 0.086 nan 8.360 nan 0.000 0.417 325 K N 3.274 123.822 120.400 0.246 0.000 2.568 325 K HA 0.194 4.514 4.320 0.000 0.000 0.273 325 K C -1.298 175.305 176.600 0.005 0.000 0.951 325 K CA -0.431 55.911 56.287 0.093 0.000 0.854 325 K CB 1.174 33.676 32.500 0.003 0.000 1.424 325 K HN 0.565 nan 8.250 nan 0.000 0.427 326 D N 1.421 121.804 120.400 -0.028 0.000 2.835 326 D HA -0.201 4.439 4.640 0.000 0.000 0.230 326 D C -0.818 175.359 176.300 -0.205 0.000 1.130 326 D CA 1.059 54.983 54.000 -0.127 0.000 0.738 326 D CB -1.218 39.466 40.800 -0.193 0.000 1.090 326 D HN 0.163 nan 8.370 nan 0.000 0.433 327 F N 0.325 120.264 119.950 -0.018 0.000 2.458 327 F HA 0.683 5.210 4.527 0.000 0.000 0.330 327 F C 0.590 176.411 175.800 0.036 0.000 1.082 327 F CA -0.833 57.174 58.000 0.010 0.000 0.995 327 F CB 1.745 40.754 39.000 0.015 0.000 1.170 327 F HN -0.031 nan 8.300 nan 0.000 0.478 328 I N 2.031 122.785 120.570 0.307 0.000 2.644 328 I HA 0.721 4.891 4.170 0.000 0.000 0.291 328 I C -1.614 174.684 176.117 0.301 0.000 1.180 328 I CA -0.421 61.040 61.300 0.268 0.000 1.040 328 I CB 1.413 39.560 38.000 0.245 0.000 1.255 328 I HN 0.632 nan 8.210 nan 0.000 0.422 329 A N 6.571 129.536 122.820 0.241 0.000 2.330 329 A HA 0.774 5.094 4.320 0.000 0.000 0.327 329 A C -1.657 176.075 177.584 0.248 0.000 1.155 329 A CA -0.358 51.806 52.037 0.212 0.000 0.803 329 A CB 1.122 20.192 19.000 0.117 0.000 1.208 329 A HN 0.576 nan 8.150 nan 0.000 0.477 330 F N 2.695 122.627 119.950 -0.030 0.000 2.496 330 F HA 0.534 5.061 4.527 0.000 0.000 0.341 330 F C -0.583 175.110 175.800 -0.178 0.000 1.134 330 F CA -1.633 56.268 58.000 -0.164 0.000 0.968 330 F CB 0.956 39.620 39.000 -0.559 0.000 1.205 330 F HN 0.606 nan 8.300 nan 0.000 0.436 331 C N 3.281 122.410 119.300 -0.284 0.000 2.366 331 C HA 0.390 4.850 4.460 0.000 0.000 0.345 331 C C 1.773 176.063 174.990 -1.166 0.000 1.209 331 C CA -0.081 58.586 59.018 -0.584 0.000 2.050 331 C CB 1.343 28.895 27.740 -0.313 0.000 2.359 331 C HN 0.889 nan 8.230 nan 0.000 0.527 332 S N 1.122 115.990 115.700 -1.387 0.000 2.447 332 S HA -0.019 4.451 4.470 0.000 0.000 0.233 332 S C 0.572 174.659 174.600 -0.855 0.000 1.006 332 S CA 0.806 58.035 58.200 -1.619 0.000 0.957 332 S CB -0.382 62.192 63.200 -1.044 0.000 0.773 332 S HN 1.012 nan 8.310 nan 0.000 0.507 333 S N 0.429 115.787 115.700 -0.570 0.000 2.607 333 S HA 0.592 5.062 4.470 0.000 0.000 0.273 333 S C -0.464 173.984 174.600 -0.253 0.000 1.148 333 S CA -0.716 57.265 58.200 -0.364 0.000 0.833 333 S CB 1.033 64.060 63.200 -0.289 0.000 1.130 333 S HN 0.381 nan 8.310 nan 0.000 0.470 334 T N -0.163 114.288 114.554 -0.171 0.000 2.900 334 T HA 0.483 4.833 4.350 0.000 0.000 0.307 334 T C -2.788 171.847 174.700 -0.109 0.000 1.065 334 T CA -1.162 60.871 62.100 -0.113 0.000 1.105 334 T CB -0.687 68.138 68.868 -0.071 0.000 0.979 334 T HN 0.445 nan 8.240 nan 0.000 0.544 335 P HA 0.130 nan 4.420 nan 0.000 0.265 335 P C 0.255 177.511 177.300 -0.073 0.000 1.187 335 P CA 0.565 63.618 63.100 -0.079 0.000 0.766 335 P CB 0.140 31.805 31.700 -0.059 0.000 0.820 336 D N -0.776 119.577 120.400 -0.077 0.000 2.603 336 D HA -0.149 4.491 4.640 0.000 0.000 0.180 336 D C -0.312 175.937 176.300 -0.086 0.000 0.972 336 D CA 1.203 55.161 54.000 -0.071 0.000 1.022 336 D CB -1.662 39.107 40.800 -0.052 0.000 1.079 336 D HN 0.529 nan 8.370 nan 0.000 0.455 337 N N -0.036 118.601 118.700 -0.105 0.000 2.384 337 N HA 0.503 5.243 4.740 0.000 0.000 0.301 337 N C -0.054 175.349 175.510 -0.179 0.000 1.133 337 N CA -0.761 52.220 53.050 -0.116 0.000 0.853 337 N CB 2.567 41.002 38.487 -0.087 0.000 1.241 337 N HN -0.004 nan 8.380 nan 0.000 0.502 338 V N -0.815 118.967 119.914 -0.220 0.000 2.881 338 V HA 0.487 4.607 4.120 0.000 0.000 0.303 338 V C 0.041 175.877 176.094 -0.430 0.000 1.070 338 V CA -0.210 61.857 62.300 -0.389 0.000 1.074 338 V CB 1.205 32.662 31.823 -0.609 0.000 1.012 338 V HN 0.552 nan 8.190 nan 0.000 0.482 339 S N 2.472 117.888 115.700 -0.473 0.000 2.578 339 S HA 0.697 5.168 4.470 0.000 0.000 0.301 339 S C -1.076 173.261 174.600 -0.439 0.000 1.091 339 S CA -0.388 57.594 58.200 -0.362 0.000 1.032 339 S CB 1.347 64.386 63.200 -0.269 0.000 1.064 339 S HN 0.812 nan 8.310 nan 0.000 0.508 340 W N 1.399 122.699 121.300 0.001 0.000 2.627 340 W HA 0.694 5.354 4.660 0.000 0.000 0.339 340 W C 0.336 176.897 176.519 0.070 0.000 1.058 340 W CA -0.775 56.595 57.345 0.041 0.000 1.223 340 W CB 1.000 30.503 29.460 0.070 0.000 1.389 340 W HN 0.409 nan 8.180 nan 0.000 0.541 341 R N 2.514 123.212 120.500 0.330 0.000 2.510 341 R HA 0.155 4.495 4.340 0.000 0.000 0.294 341 R C -1.083 175.352 176.300 0.226 0.000 1.056 341 R CA -0.691 55.546 56.100 0.229 0.000 0.918 341 R CB 1.047 31.423 30.300 0.128 0.000 1.187 341 R HN 0.649 nan 8.270 nan 0.000 0.437 342 H N 6.375 125.527 119.070 0.137 0.000 2.722 342 H HA 0.131 4.687 4.556 0.000 0.000 0.328 342 H C -1.571 173.801 175.328 0.074 0.000 1.067 342 H CA -1.312 54.794 56.048 0.097 0.000 1.447 342 H CB 1.817 31.620 29.762 0.069 0.000 1.469 342 H HN 0.485 nan 8.280 nan 0.000 0.544 343 P HA -0.142 nan 4.420 nan 0.000 0.218 343 P C 1.038 178.400 177.300 0.104 0.000 1.146 343 P CA 1.734 64.822 63.100 -0.022 0.000 0.813 343 P CB 0.300 31.933 31.700 -0.112 0.000 0.778 344 T N -6.564 108.166 114.554 0.293 0.000 2.964 344 T HA 0.214 4.564 4.350 0.000 0.000 0.249 344 T C 1.664 176.477 174.700 0.189 0.000 1.000 344 T CA -0.081 62.155 62.100 0.226 0.000 0.992 344 T CB -0.395 68.587 68.868 0.191 0.000 1.087 344 T HN -0.171 nan 8.240 nan 0.000 0.489 345 M N 1.476 121.226 119.600 0.250 0.000 2.509 345 M HA 0.342 4.822 4.480 0.000 0.000 0.250 345 M C 1.433 177.778 176.300 0.075 0.000 1.132 345 M CA 0.924 56.237 55.300 0.021 0.000 1.080 345 M CB -0.658 31.781 32.600 -0.268 0.000 1.408 345 M HN 0.669 nan 8.290 nan 0.000 0.484 346 G N 0.341 109.228 108.800 0.146 0.000 2.631 346 G HA2 -0.161 3.799 3.960 0.000 0.000 0.504 346 G HA3 -0.161 3.799 3.960 0.000 0.000 0.504 346 G C -0.685 174.305 174.900 0.150 0.000 1.306 346 G CA -0.755 44.417 45.100 0.121 0.000 0.897 346 G HN 0.280 nan 8.290 nan 0.000 0.520 347 S N -0.168 115.613 115.700 0.134 0.000 2.531 347 S HA 0.315 4.785 4.470 0.000 0.000 0.279 347 S C 1.851 176.567 174.600 0.193 0.000 1.305 347 S CA -0.125 58.177 58.200 0.169 0.000 1.058 347 S CB 1.549 64.841 63.200 0.153 0.000 0.899 347 S HN 1.249 nan 8.310 nan 0.000 0.493 348 V N 3.275 123.346 119.914 0.261 0.000 2.332 348 V HA -0.197 3.923 4.120 0.000 0.000 0.248 348 V C 1.771 178.096 176.094 0.386 0.000 1.055 348 V CA 1.914 64.393 62.300 0.299 0.000 1.038 348 V CB -0.980 31.066 31.823 0.371 0.000 0.651 348 V HN 0.905 nan 8.190 nan 0.000 0.450 349 F N 0.648 120.747 119.950 0.247 0.000 2.134 349 F HA -0.167 4.360 4.527 0.000 0.000 0.299 349 F C 2.183 178.033 175.800 0.082 0.000 1.097 349 F CA 1.577 59.665 58.000 0.146 0.000 1.264 349 F CB -0.210 38.702 39.000 -0.146 0.000 1.001 349 F HN 0.004 nan 8.300 nan 0.000 0.479 350 I N 0.961 121.478 120.570 -0.088 0.000 2.252 350 I HA -0.168 4.003 4.170 0.000 0.000 0.245 350 I C 2.831 178.885 176.117 -0.104 0.000 1.102 350 I CA 1.497 62.682 61.300 -0.192 0.000 1.385 350 I CB -2.260 35.737 38.000 -0.005 0.000 1.064 350 I HN 0.324 nan 8.210 nan 0.000 0.414 351 G N 0.473 109.275 108.800 0.003 0.000 2.446 351 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 351 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 351 G C 1.893 176.819 174.900 0.043 0.000 1.168 351 G CA 0.752 45.867 45.100 0.026 0.000 0.771 351 G HN 0.200 nan 8.290 nan 0.000 0.551 352 R N -0.223 120.323 120.500 0.077 0.000 2.096 352 R HA 0.031 4.371 4.340 0.000 0.000 0.235 352 R C 2.448 178.874 176.300 0.210 0.000 1.127 352 R CA 1.037 57.239 56.100 0.170 0.000 0.968 352 R CB -0.810 29.612 30.300 0.203 0.000 0.861 352 R HN 0.393 nan 8.270 nan 0.000 0.440 353 L N -0.015 121.180 121.223 -0.046 0.000 2.056 353 L HA -0.035 4.305 4.340 0.000 0.000 0.207 353 L C 1.895 178.814 176.870 0.081 0.000 1.078 353 L CA 1.664 56.469 54.840 -0.059 0.000 0.749 353 L CB -0.343 41.458 42.059 -0.431 0.000 0.901 353 L HN 0.220 nan 8.230 nan 0.000 0.433 354 I N -0.357 120.232 120.570 0.031 0.000 2.179 354 I HA -0.309 3.861 4.170 0.000 0.000 0.242 354 I C 2.422 178.582 176.117 0.072 0.000 1.088 354 I CA 1.628 62.958 61.300 0.049 0.000 1.357 354 I CB -0.355 37.658 38.000 0.020 0.000 1.051 354 I HN 0.326 nan 8.210 nan 0.000 0.409 355 E N -0.321 119.925 120.200 0.078 0.000 2.085 355 E HA -0.258 4.092 4.350 0.000 0.000 0.194 355 E C 2.101 178.707 176.600 0.009 0.000 0.994 355 E CA 1.494 57.906 56.400 0.021 0.000 0.801 355 E CB -0.111 29.584 29.700 -0.009 0.000 0.743 355 E HN 0.581 nan 8.360 nan 0.000 0.453 356 H N -0.771 118.375 119.070 0.126 0.000 2.403 356 H HA 0.027 4.583 4.556 0.000 0.000 0.298 356 H C 1.934 177.396 175.328 0.223 0.000 1.059 356 H CA 1.035 57.235 56.048 0.252 0.000 1.363 356 H CB 0.133 30.070 29.762 0.293 0.000 1.410 356 H HN 0.072 nan 8.280 nan 0.000 0.528 357 M N 0.361 120.118 119.600 0.262 0.000 2.117 357 M HA -0.177 4.303 4.480 0.000 0.000 0.262 357 M C 1.959 178.303 176.300 0.073 0.000 1.065 357 M CA 1.508 56.904 55.300 0.160 0.000 1.114 357 M CB -0.769 31.914 32.600 0.138 0.000 1.361 357 M HN 0.408 nan 8.290 nan 0.000 0.408 358 Q N -0.276 119.547 119.800 0.038 0.000 2.096 358 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 358 Q C 1.990 177.942 176.000 -0.081 0.000 0.982 358 Q CA 1.929 57.721 55.803 -0.019 0.000 0.850 358 Q CB -0.116 28.603 28.738 -0.032 0.000 0.901 358 Q HN 0.571 nan 8.270 nan 0.000 0.422 359 E N -0.818 119.289 120.200 -0.156 0.000 2.122 359 E HA -0.118 4.232 4.350 0.000 0.000 0.190 359 E C 0.788 177.124 176.600 -0.441 0.000 0.977 359 E CA 0.719 56.885 56.400 -0.390 0.000 0.820 359 E CB 0.245 29.544 29.700 -0.669 0.000 0.770 359 E HN 0.343 nan 8.360 nan 0.000 0.462 360 Y N -1.029 119.272 120.300 0.002 0.000 2.445 360 Y HA 0.439 4.990 4.550 0.000 0.000 0.247 360 Y C 1.715 177.596 175.900 -0.032 0.000 1.129 360 Y CA 0.198 58.297 58.100 -0.002 0.000 1.251 360 Y CB 0.304 38.779 38.460 0.025 0.000 1.176 360 Y HN 0.129 nan 8.280 nan 0.000 0.522 361 A N 0.052 122.912 122.820 0.067 0.000 2.024 361 A HA -0.256 4.064 4.320 0.000 0.000 0.220 361 A C 2.202 179.772 177.584 -0.024 0.000 1.164 361 A CA 1.892 53.918 52.037 -0.019 0.000 0.643 361 A CB -1.411 17.570 19.000 -0.032 0.000 0.806 361 A HN 0.697 nan 8.150 nan 0.000 0.451 362 C N -1.279 118.026 119.300 0.009 0.000 2.446 362 C HA 0.108 4.569 4.460 0.000 0.000 0.279 362 C C 2.531 177.535 174.990 0.023 0.000 1.366 362 C CA 1.108 60.136 59.018 0.017 0.000 1.763 362 C CB -1.076 26.675 27.740 0.017 0.000 1.929 362 C HN 0.747 nan 8.230 nan 0.000 0.509 363 S N -2.096 113.645 115.700 0.068 0.000 2.649 363 S HA 0.333 4.803 4.470 0.000 0.000 0.246 363 S C 0.150 174.850 174.600 0.167 0.000 1.057 363 S CA -0.058 58.199 58.200 0.095 0.000 1.051 363 S CB -0.463 62.801 63.200 0.107 0.000 1.018 363 S HN 0.646 nan 8.310 nan 0.000 0.569 364 C N 3.199 122.571 119.300 0.120 0.000 2.563 364 C HA 0.720 5.180 4.460 0.000 0.000 0.314 364 C C -0.163 174.632 174.990 -0.325 0.000 1.199 364 C CA -1.244 57.763 59.018 -0.018 0.000 1.564 364 C CB 1.156 28.857 27.740 -0.065 0.000 2.173 364 C HN 0.744 nan 8.230 nan 0.000 0.485 365 D N 0.610 120.559 120.400 -0.751 0.000 2.360 365 D HA 0.257 4.897 4.640 0.000 0.000 0.242 365 D C 1.238 177.156 176.300 -0.636 0.000 1.184 365 D CA -0.517 52.885 54.000 -0.996 0.000 0.930 365 D CB 0.716 40.821 40.800 -1.157 0.000 1.161 365 D HN 0.398 nan 8.370 nan 0.000 0.447 366 V N -1.150 118.365 119.914 -0.665 0.000 2.392 366 V HA -0.262 3.859 4.120 0.000 0.000 0.249 366 V C 1.779 177.238 176.094 -1.059 0.000 1.059 366 V CA 1.655 63.433 62.300 -0.870 0.000 1.051 366 V CB -1.007 30.318 31.823 -0.831 0.000 0.658 366 V HN 0.618 nan 8.190 nan 0.000 0.455 367 E N 0.367 120.188 120.200 -0.632 0.000 2.085 367 E HA -0.231 4.119 4.350 0.000 0.000 0.194 367 E C 2.304 178.714 176.600 -0.316 0.000 0.994 367 E CA 1.834 57.990 56.400 -0.407 0.000 0.801 367 E CB -0.161 29.401 29.700 -0.231 0.000 0.743 367 E HN 0.790 nan 8.360 nan 0.000 0.453 368 E N 0.452 120.461 120.200 -0.319 0.000 2.072 368 E HA -0.139 4.212 4.350 0.000 0.000 0.191 368 E C 2.198 178.671 176.600 -0.212 0.000 0.985 368 E CA 0.651 56.910 56.400 -0.236 0.000 0.801 368 E CB -0.055 29.508 29.700 -0.229 0.000 0.750 368 E HN 0.258 nan 8.360 nan 0.000 0.452 369 I N 0.662 121.083 120.570 -0.248 0.000 2.179 369 I HA -0.261 3.909 4.170 0.000 0.000 0.242 369 I C 2.047 178.204 176.117 0.067 0.000 1.088 369 I CA 0.943 62.189 61.300 -0.089 0.000 1.357 369 I CB -0.252 37.705 38.000 -0.071 0.000 1.051 369 I HN 0.052 nan 8.210 nan 0.000 0.409 370 F N 0.877 120.680 119.950 -0.245 0.000 2.171 370 F HA -0.127 4.400 4.527 0.000 0.000 0.300 370 F C 2.651 178.261 175.800 -0.316 0.000 1.090 370 F CA 1.114 58.806 58.000 -0.514 0.000 1.293 370 F CB -1.181 37.205 39.000 -1.025 0.000 1.013 370 F HN 0.046 nan 8.300 nan 0.000 0.486 371 R N 0.872 121.357 120.500 -0.025 0.000 2.096 371 R HA -0.159 4.181 4.340 0.000 0.000 0.235 371 R C 2.113 178.454 176.300 0.069 0.000 1.127 371 R CA 1.379 57.487 56.100 0.013 0.000 0.968 371 R CB -0.104 30.173 30.300 -0.038 0.000 0.861 371 R HN 0.207 nan 8.270 nan 0.000 0.440 372 K N -0.264 120.143 120.400 0.011 0.000 2.097 372 K HA -0.079 4.241 4.320 0.000 0.000 0.205 372 K C 2.004 178.611 176.600 0.011 0.000 1.050 372 K CA 1.370 57.676 56.287 0.032 0.000 0.938 372 K CB 0.017 32.483 32.500 -0.056 0.000 0.718 372 K HN 0.029 nan 8.250 nan 0.000 0.442 373 V N 1.496 121.353 119.914 -0.095 0.000 2.295 373 V HA -0.267 3.853 4.120 0.000 0.000 0.246 373 V C 2.225 178.512 176.094 0.322 0.000 1.049 373 V CA 1.696 63.942 62.300 -0.090 0.000 1.024 373 V CB -0.492 31.485 31.823 0.255 0.000 0.648 373 V HN 0.295 nan 8.190 nan 0.000 0.447 374 R N -0.955 119.773 120.500 0.380 0.000 2.091 374 R HA -0.188 4.152 4.340 0.000 0.000 0.238 374 R C 2.278 178.786 176.300 0.347 0.000 1.136 374 R CA 2.031 58.359 56.100 0.380 0.000 0.959 374 R CB -0.604 29.867 30.300 0.284 0.000 0.856 374 R HN 0.555 nan 8.270 nan 0.000 0.437 375 F N 1.863 121.901 119.950 0.148 0.000 2.161 375 F HA -0.257 4.270 4.527 0.000 0.000 0.300 375 F C 2.563 178.435 175.800 0.119 0.000 1.089 375 F CA 1.759 59.826 58.000 0.111 0.000 1.282 375 F CB -0.159 38.880 39.000 0.066 0.000 1.010 375 F HN 0.022 nan 8.300 nan 0.000 0.485 376 S N -0.653 115.110 115.700 0.104 0.000 2.469 376 S HA -0.200 4.270 4.470 0.000 0.000 0.238 376 S C 1.516 175.976 174.600 -0.234 0.000 0.998 376 S CA 0.954 59.108 58.200 -0.076 0.000 0.957 376 S CB -1.196 62.012 63.200 0.015 0.000 0.764 376 S HN 0.384 nan 8.310 nan 0.000 0.514 377 F N 1.550 121.480 119.950 -0.033 0.000 2.727 377 F HA 0.380 4.907 4.527 0.000 0.000 0.302 377 F C 2.058 177.820 175.800 -0.064 0.000 1.097 377 F CA -0.143 57.847 58.000 -0.017 0.000 1.330 377 F CB -0.139 38.888 39.000 0.044 0.000 1.084 377 F HN 0.238 nan 8.300 nan 0.000 0.578 378 E N 0.480 120.665 120.200 -0.025 0.000 2.065 378 E HA -0.211 4.139 4.350 0.000 0.000 0.201 378 E C 0.749 177.321 176.600 -0.048 0.000 1.016 378 E CA 1.178 57.529 56.400 -0.081 0.000 0.818 378 E CB -0.020 29.495 29.700 -0.308 0.000 0.749 378 E HN 0.097 nan 8.360 nan 0.000 0.453 379 Q N 1.304 121.051 119.800 -0.089 0.000 2.281 379 Q HA 0.077 4.417 4.340 0.000 0.000 0.267 379 Q C -1.976 174.019 176.000 -0.008 0.000 1.053 379 Q CA -1.482 54.290 55.803 -0.052 0.000 0.905 379 Q CB 0.906 29.599 28.738 -0.075 0.000 1.195 379 Q HN 0.317 nan 8.270 nan 0.000 0.398 380 P HA 0.054 nan 4.420 nan 0.000 0.228 380 P C -0.647 176.655 177.300 0.004 0.000 1.748 380 P CA -0.129 62.989 63.100 0.030 0.000 0.909 380 P CB 0.194 31.913 31.700 0.032 0.000 1.882 381 D N 0.776 121.167 120.400 -0.015 0.000 2.351 381 D HA 0.238 4.878 4.640 0.000 0.000 0.251 381 D C 1.626 177.887 176.300 -0.064 0.000 1.137 381 D CA 0.897 54.873 54.000 -0.039 0.000 0.879 381 D CB 1.098 41.868 40.800 -0.050 0.000 1.181 381 D HN 0.211 nan 8.370 nan 0.000 0.448 382 G N 4.055 112.806 108.800 -0.082 0.000 2.646 382 G HA2 -0.376 3.584 3.960 0.000 0.000 0.324 382 G HA3 -0.376 3.584 3.960 0.000 0.000 0.324 382 G C 0.295 175.067 174.900 -0.213 0.000 1.195 382 G CA 0.012 45.028 45.100 -0.141 0.000 0.976 382 G HN 0.602 nan 8.290 nan 0.000 0.546 383 R N 1.939 122.213 120.500 -0.376 0.000 2.891 383 R HA 0.566 4.906 4.340 0.000 0.000 0.248 383 R C 0.752 176.884 176.300 -0.280 0.000 1.439 383 R CA 0.314 55.976 56.100 -0.731 0.000 1.288 383 R CB 0.184 29.518 30.300 -1.610 0.000 1.212 383 R HN 0.787 nan 8.270 nan 0.000 0.605 384 A N 2.943 125.771 122.820 0.014 0.000 2.477 384 A HA 0.161 4.481 4.320 0.000 0.000 0.246 384 A C 0.102 177.861 177.584 0.291 0.000 1.078 384 A CA 0.014 52.145 52.037 0.156 0.000 0.770 384 A CB 0.335 19.400 19.000 0.109 0.000 1.011 384 A HN 0.727 nan 8.150 nan 0.000 0.494 385 Q N 0.887 120.830 119.800 0.237 0.000 2.522 385 Q HA 0.674 5.014 4.340 0.000 0.000 0.285 385 Q C -1.673 174.280 176.000 -0.078 0.000 0.982 385 Q CA -0.965 54.886 55.803 0.080 0.000 0.805 385 Q CB 1.394 30.170 28.738 0.064 0.000 1.457 385 Q HN 0.594 nan 8.270 nan 0.000 0.394 386 M N 2.106 121.605 119.600 -0.169 0.000 2.035 386 M HA 0.497 4.977 4.480 0.000 0.000 0.286 386 M C -2.800 173.348 176.300 -0.254 0.000 0.907 386 M CA -2.120 53.081 55.300 -0.166 0.000 0.935 386 M CB 1.622 34.201 32.600 -0.035 0.000 1.557 386 M HN 0.425 nan 8.290 nan 0.000 0.426 387 P HA 0.248 nan 4.420 nan 0.000 0.267 387 P C -1.013 176.279 177.300 -0.014 0.000 1.200 387 P CA 0.167 63.044 63.100 -0.371 0.000 0.772 387 P CB 0.524 32.016 31.700 -0.346 0.000 0.855 388 T N 0.823 115.381 114.554 0.007 0.000 2.886 388 T HA 0.460 4.811 4.350 0.000 0.000 0.292 388 T C -0.581 174.300 174.700 0.300 0.000 1.012 388 T CA -0.699 61.478 62.100 0.128 0.000 0.982 388 T CB 0.996 69.861 68.868 -0.005 0.000 1.018 388 T HN 0.292 nan 8.240 nan 0.000 0.451 389 T N 0.768 115.456 114.554 0.224 0.000 2.806 389 T HA 0.750 5.100 4.350 0.000 0.000 0.290 389 T C -0.141 174.623 174.700 0.107 0.000 0.966 389 T CA -0.879 61.324 62.100 0.171 0.000 1.060 389 T CB 1.194 70.101 68.868 0.065 0.000 0.927 389 T HN 0.809 nan 8.240 nan 0.000 0.485 390 A N 3.024 125.907 122.820 0.105 0.000 2.401 390 A HA 0.799 5.119 4.320 0.000 0.000 0.310 390 A C 0.407 178.023 177.584 0.054 0.000 1.075 390 A CA -1.211 50.859 52.037 0.055 0.000 0.746 390 A CB 0.872 19.888 19.000 0.026 0.000 1.277 390 A HN 0.918 nan 8.150 nan 0.000 0.425 391 R N 0.072 120.585 120.500 0.023 0.000 3.188 391 R HA -0.126 4.214 4.340 0.000 0.000 0.247 391 R C -1.012 175.318 176.300 0.051 0.000 0.918 391 R CA 0.544 56.649 56.100 0.007 0.000 0.629 391 R CB -1.781 28.491 30.300 -0.046 0.000 1.087 391 R HN 0.573 nan 8.270 nan 0.000 0.462 392 V N 1.639 121.588 119.914 0.058 0.000 2.408 392 V HA 0.182 4.302 4.120 0.000 0.000 0.267 392 V C 1.325 177.457 176.094 0.063 0.000 1.047 392 V CA 0.625 62.972 62.300 0.078 0.000 0.937 392 V CB 1.518 33.376 31.823 0.058 0.000 0.999 392 V HN 0.546 nan 8.190 nan 0.000 0.472 393 T N 1.842 116.453 114.554 0.094 0.000 3.252 393 T HA 0.386 4.736 4.350 0.000 0.000 0.286 393 T C 0.112 174.826 174.700 0.023 0.000 1.013 393 T CA -0.338 61.796 62.100 0.056 0.000 0.914 393 T CB -0.283 68.637 68.868 0.087 0.000 1.131 393 T HN 0.294 nan 8.240 nan 0.000 0.529 394 L N 3.111 124.347 121.223 0.023 0.000 2.534 394 L HA 0.193 4.533 4.340 0.000 0.000 0.271 394 L C 1.873 178.732 176.870 -0.019 0.000 1.178 394 L CA 0.001 54.835 54.840 -0.010 0.000 0.907 394 L CB 0.362 42.419 42.059 -0.004 0.000 1.164 394 L HN 0.430 nan 8.230 nan 0.000 0.482 395 T N -0.224 114.313 114.554 -0.028 0.000 3.044 395 T HA 0.184 4.534 4.350 0.000 0.000 0.250 395 T C 0.890 175.585 174.700 -0.007 0.000 1.081 395 T CA -0.007 62.078 62.100 -0.024 0.000 1.040 395 T CB 0.328 69.176 68.868 -0.033 0.000 0.962 395 T HN 0.516 nan 8.240 nan 0.000 0.506 396 R N -0.792 119.707 120.500 -0.001 0.000 2.905 396 R HA 0.653 4.993 4.340 0.000 0.000 0.260 396 R C -1.020 175.295 176.300 0.025 0.000 1.086 396 R CA -0.975 55.140 56.100 0.025 0.000 0.978 396 R CB 1.294 31.622 30.300 0.046 0.000 1.215 396 R HN 0.132 nan 8.270 nan 0.000 0.480 397 C N 1.577 120.906 119.300 0.049 0.000 2.585 397 C HA 0.263 4.723 4.460 0.000 0.000 0.406 397 C C -0.207 174.819 174.990 0.059 0.000 1.312 397 C CA -0.397 58.606 59.018 -0.025 0.000 1.924 397 C CB -0.795 26.926 27.740 -0.033 0.000 2.578 397 C HN 0.484 nan 8.230 nan 0.000 0.580 398 F N 4.611 124.411 119.950 -0.251 0.000 2.303 398 F HA 0.461 4.988 4.527 0.000 0.000 0.368 398 F C -0.605 174.997 175.800 -0.329 0.000 1.105 398 F CA -1.481 56.409 58.000 -0.183 0.000 1.153 398 F CB -0.386 38.526 39.000 -0.148 0.000 1.362 398 F HN 0.589 nan 8.300 nan 0.000 0.511 399 Y N 5.680 125.832 120.300 -0.247 0.000 2.313 399 Y HA 0.204 4.754 4.550 0.000 0.000 0.332 399 Y C 0.970 176.487 175.900 -0.638 0.000 1.071 399 Y CA -0.794 56.931 58.100 -0.626 0.000 1.169 399 Y CB 1.165 39.016 38.460 -1.014 0.000 1.192 399 Y HN 0.367 nan 8.280 nan 0.000 0.487 400 L N 2.738 123.660 121.223 -0.502 0.000 2.291 400 L HA -0.046 4.294 4.340 0.000 0.000 0.214 400 L C 0.413 177.319 176.870 0.060 0.000 1.120 400 L CA 0.819 55.493 54.840 -0.277 0.000 0.799 400 L CB -1.194 40.716 42.059 -0.249 0.000 0.925 400 L HN 0.765 nan 8.230 nan 0.000 0.446 401 F N -0.013 119.967 119.950 0.051 0.000 2.866 401 F HA -0.181 4.346 4.527 0.000 0.000 0.254 401 F C -1.566 174.319 175.800 0.141 0.000 1.009 401 F CA -0.811 57.248 58.000 0.097 0.000 0.907 401 F CB -1.900 37.139 39.000 0.064 0.000 0.859 401 F HN 0.176 nan 8.300 nan 0.000 0.842 402 P HA 0.258 nan 4.420 nan 0.000 0.264 402 P C 1.077 178.448 177.300 0.120 0.000 1.193 402 P CA 1.555 64.731 63.100 0.127 0.000 0.763 402 P CB 1.252 32.988 31.700 0.059 0.000 0.810 403 G N 2.013 110.845 108.800 0.054 0.000 2.254 403 G HA2 -0.178 3.782 3.960 0.000 0.000 0.225 403 G HA3 -0.178 3.782 3.960 0.000 0.000 0.225 403 G C 0.107 174.907 174.900 -0.168 0.000 1.003 403 G CA -0.114 44.943 45.100 -0.071 0.000 0.622 403 G HN 0.652 nan 8.290 nan 0.000 0.507 404 H N 0.000 119.115 119.070 0.075 0.000 2.539 404 H HA 0.000 4.556 4.556 0.000 0.000 0.296 404 H CA 0.000 56.076 56.048 0.047 0.000 1.023 404 H CB 0.000 29.777 29.762 0.025 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496