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 3d6f_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.006 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -1.186 119.380 120.570 -0.007 0.000 2.428 318 I HA 0.776 4.946 4.170 0.000 0.000 0.296 318 I C -0.200 175.909 176.117 -0.012 0.000 0.985 318 I CA -0.524 60.770 61.300 -0.009 0.000 1.260 318 I CB 1.487 39.483 38.000 -0.008 0.000 1.389 318 I HN 0.530 nan 8.210 nan 0.000 0.484 319 K N 4.055 124.446 120.400 -0.015 0.000 2.443 319 K HA 0.519 4.839 4.320 0.000 0.000 0.251 319 K C -1.081 175.501 176.600 -0.030 0.000 0.972 319 K CA -1.072 55.202 56.287 -0.022 0.000 0.833 319 K CB 2.617 35.105 32.500 -0.021 0.000 1.317 319 K HN 0.555 nan 8.250 nan 0.000 0.441 320 K N 0.946 121.319 120.400 -0.045 0.000 2.174 320 K HA 0.491 4.812 4.320 0.000 0.000 0.275 320 K C -0.743 175.802 176.600 -0.091 0.000 1.015 320 K CA -0.433 55.815 56.287 -0.066 0.000 0.933 320 K CB 1.484 33.935 32.500 -0.082 0.000 1.025 320 K HN 0.582 nan 8.250 nan 0.000 0.463 321 A N 2.408 125.175 122.820 -0.088 0.000 2.435 321 A HA 0.356 4.677 4.320 0.000 0.000 0.304 321 A C -0.987 176.541 177.584 -0.093 0.000 1.064 321 A CA -0.873 51.109 52.037 -0.091 0.000 0.727 321 A CB 0.625 19.614 19.000 -0.018 0.000 1.284 321 A HN 0.720 nan 8.150 nan 0.000 0.415 322 H N 1.808 120.888 119.070 0.017 0.000 3.034 322 H HA 0.014 4.570 4.556 0.000 0.000 0.324 322 H C 1.261 176.611 175.328 0.037 0.000 1.015 322 H CA 1.034 57.098 56.048 0.026 0.000 1.429 322 H CB 1.104 30.884 29.762 0.030 0.000 1.429 322 H HN 0.695 nan 8.280 nan 0.000 0.585 323 I N 1.551 122.215 120.570 0.157 0.000 2.315 323 I HA -0.137 4.033 4.170 0.000 0.000 0.248 323 I C 0.707 176.919 176.117 0.157 0.000 1.117 323 I CA 1.263 62.635 61.300 0.119 0.000 1.404 323 I CB 0.289 38.339 38.000 0.083 0.000 1.071 323 I HN 0.571 nan 8.210 nan 0.000 0.419 324 E N 1.502 121.809 120.200 0.177 0.000 2.216 324 E HA 0.369 4.719 4.350 0.000 0.000 0.260 324 E C -0.931 175.789 176.600 0.200 0.000 0.880 324 E CA -0.647 55.891 56.400 0.231 0.000 0.765 324 E CB 0.966 30.750 29.700 0.142 0.000 1.174 324 E HN 0.075 nan 8.360 nan 0.000 0.417 325 K N 3.281 123.814 120.400 0.221 0.000 2.575 325 K HA 0.188 4.508 4.320 0.000 0.000 0.279 325 K C -1.236 175.354 176.600 -0.017 0.000 0.969 325 K CA -0.383 55.955 56.287 0.084 0.000 0.868 325 K CB 1.171 33.687 32.500 0.026 0.000 1.457 325 K HN 0.551 nan 8.250 nan 0.000 0.426 326 D N 0.918 121.292 120.400 -0.043 0.000 2.907 326 D HA -0.198 4.442 4.640 0.000 0.000 0.226 326 D C -0.739 175.432 176.300 -0.215 0.000 1.141 326 D CA 1.092 55.007 54.000 -0.143 0.000 0.779 326 D CB -1.286 39.388 40.800 -0.210 0.000 1.095 326 D HN 0.166 nan 8.370 nan 0.000 0.430 327 F N 0.348 120.289 119.950 -0.016 0.000 2.425 327 F HA 0.666 5.193 4.527 0.000 0.000 0.331 327 F C 0.681 176.503 175.800 0.037 0.000 1.085 327 F CA -0.736 57.272 58.000 0.012 0.000 1.028 327 F CB 1.601 40.612 39.000 0.017 0.000 1.177 327 F HN -0.071 nan 8.300 nan 0.000 0.487 328 I N 1.902 122.660 120.570 0.313 0.000 2.644 328 I HA 0.694 4.864 4.170 0.000 0.000 0.291 328 I C -1.552 174.747 176.117 0.303 0.000 1.180 328 I CA -0.437 61.026 61.300 0.272 0.000 1.040 328 I CB 1.364 39.516 38.000 0.252 0.000 1.255 328 I HN 0.644 nan 8.210 nan 0.000 0.422 329 A N 6.486 129.447 122.820 0.236 0.000 2.337 329 A HA 0.799 5.119 4.320 0.000 0.000 0.329 329 A C -1.665 176.059 177.584 0.234 0.000 1.146 329 A CA -0.354 51.804 52.037 0.203 0.000 0.800 329 A CB 1.225 20.290 19.000 0.107 0.000 1.220 329 A HN 0.567 nan 8.150 nan 0.000 0.472 330 F N 2.328 122.247 119.950 -0.052 0.000 2.577 330 F HA 0.505 5.032 4.527 0.000 0.000 0.344 330 F C -0.593 175.096 175.800 -0.185 0.000 1.145 330 F CA -1.545 56.345 58.000 -0.183 0.000 0.996 330 F CB 0.943 39.601 39.000 -0.571 0.000 1.248 330 F HN 0.614 nan 8.300 nan 0.000 0.447 331 C N 2.990 122.123 119.300 -0.278 0.000 2.364 331 C HA 0.391 4.851 4.460 0.000 0.000 0.356 331 C C 1.821 176.112 174.990 -1.165 0.000 1.201 331 C CA 0.017 58.697 59.018 -0.563 0.000 2.227 331 C CB 1.378 28.930 27.740 -0.313 0.000 2.387 331 C HN 0.886 nan 8.230 nan 0.000 0.546 332 S N 0.999 115.910 115.700 -1.314 0.000 2.447 332 S HA -0.003 4.467 4.470 0.000 0.000 0.233 332 S C 0.565 174.631 174.600 -0.889 0.000 1.006 332 S CA 0.753 57.994 58.200 -1.599 0.000 0.957 332 S CB -0.367 62.257 63.200 -0.960 0.000 0.773 332 S HN 1.004 nan 8.310 nan 0.000 0.507 333 S N 0.321 115.664 115.700 -0.595 0.000 2.671 333 S HA 0.608 5.078 4.470 0.000 0.000 0.277 333 S C -0.458 173.980 174.600 -0.270 0.000 1.165 333 S CA -0.603 57.364 58.200 -0.387 0.000 0.822 333 S CB 0.919 63.934 63.200 -0.308 0.000 1.150 333 S HN 0.406 nan 8.310 nan 0.000 0.479 334 T N -0.436 114.008 114.554 -0.184 0.000 2.868 334 T HA 0.578 4.928 4.350 0.000 0.000 0.292 334 T C -2.847 171.783 174.700 -0.117 0.000 1.028 334 T CA -1.428 60.598 62.100 -0.123 0.000 1.059 334 T CB -0.375 68.445 68.868 -0.079 0.000 0.991 334 T HN 0.432 nan 8.240 nan 0.000 0.531 335 P HA 0.154 nan 4.420 nan 0.000 0.266 335 P C 0.420 177.673 177.300 -0.078 0.000 1.193 335 P CA 0.735 63.784 63.100 -0.084 0.000 0.770 335 P CB 0.114 31.777 31.700 -0.063 0.000 0.836 336 D N 0.129 120.480 120.400 -0.082 0.000 2.653 336 D HA -0.173 4.467 4.640 0.000 0.000 0.184 336 D C -0.548 175.698 176.300 -0.090 0.000 0.993 336 D CA 1.503 55.458 54.000 -0.075 0.000 1.027 336 D CB -1.747 39.020 40.800 -0.055 0.000 1.089 336 D HN 0.566 nan 8.370 nan 0.000 0.447 337 N N -0.706 117.928 118.700 -0.110 0.000 2.384 337 N HA 0.530 5.271 4.740 0.000 0.000 0.301 337 N C -0.263 175.133 175.510 -0.190 0.000 1.133 337 N CA -0.518 52.457 53.050 -0.125 0.000 0.853 337 N CB 2.048 40.476 38.487 -0.099 0.000 1.241 337 N HN 0.059 nan 8.380 nan 0.000 0.502 338 V N -0.858 118.913 119.914 -0.239 0.000 3.051 338 V HA 0.489 4.610 4.120 0.000 0.000 0.306 338 V C 0.021 175.836 176.094 -0.464 0.000 1.083 338 V CA -0.143 61.913 62.300 -0.407 0.000 1.104 338 V CB 1.231 32.680 31.823 -0.623 0.000 1.027 338 V HN 0.540 nan 8.190 nan 0.000 0.483 339 S N 2.126 117.516 115.700 -0.518 0.000 2.536 339 S HA 0.658 5.128 4.470 0.000 0.000 0.298 339 S C -1.152 173.172 174.600 -0.459 0.000 1.083 339 S CA -0.398 57.557 58.200 -0.408 0.000 0.995 339 S CB 1.341 64.368 63.200 -0.287 0.000 1.058 339 S HN 0.794 nan 8.310 nan 0.000 0.488 340 W N 1.867 123.162 121.300 -0.007 0.000 2.512 340 W HA 0.681 5.341 4.660 0.000 0.000 0.335 340 W C 0.489 177.047 176.519 0.066 0.000 1.088 340 W CA -0.743 56.624 57.345 0.036 0.000 1.236 340 W CB 0.820 30.321 29.460 0.068 0.000 1.307 340 W HN 0.413 nan 8.180 nan 0.000 0.567 341 R N 2.682 123.373 120.500 0.318 0.000 2.514 341 R HA 0.184 4.524 4.340 0.000 0.000 0.296 341 R C -1.057 175.377 176.300 0.224 0.000 1.012 341 R CA -0.697 55.538 56.100 0.224 0.000 0.897 341 R CB 1.046 31.421 30.300 0.124 0.000 1.184 341 R HN 0.635 nan 8.270 nan 0.000 0.440 342 H N 6.231 125.382 119.070 0.134 0.000 2.646 342 H HA 0.164 4.720 4.556 0.000 0.000 0.325 342 H C -1.612 173.759 175.328 0.071 0.000 1.075 342 H CA -1.558 54.547 56.048 0.095 0.000 1.421 342 H CB 1.952 31.756 29.762 0.071 0.000 1.461 342 H HN 0.495 nan 8.280 nan 0.000 0.525 343 P HA -0.137 nan 4.420 nan 0.000 0.219 343 P C 1.024 178.383 177.300 0.098 0.000 1.146 343 P CA 1.686 64.770 63.100 -0.028 0.000 0.808 343 P CB 0.321 31.950 31.700 -0.119 0.000 0.779 344 T N -6.170 108.552 114.554 0.281 0.000 2.964 344 T HA 0.203 4.553 4.350 0.000 0.000 0.249 344 T C 1.685 176.500 174.700 0.192 0.000 1.000 344 T CA -0.028 62.206 62.100 0.224 0.000 0.992 344 T CB -0.400 68.583 68.868 0.192 0.000 1.087 344 T HN -0.177 nan 8.240 nan 0.000 0.489 345 M N 1.479 121.233 119.600 0.258 0.000 2.514 345 M HA 0.347 4.828 4.480 0.000 0.000 0.258 345 M C 1.527 177.879 176.300 0.086 0.000 1.119 345 M CA 0.889 56.209 55.300 0.033 0.000 1.111 345 M CB -0.922 31.535 32.600 -0.239 0.000 1.390 345 M HN 0.656 nan 8.290 nan 0.000 0.475 346 G N 0.256 109.150 108.800 0.157 0.000 2.660 346 G HA2 -0.168 3.792 3.960 0.000 0.000 0.247 346 G HA3 -0.168 3.792 3.960 0.000 0.000 0.247 346 G C -0.656 174.337 174.900 0.155 0.000 1.328 346 G CA -0.608 44.569 45.100 0.127 0.000 0.884 346 G HN 0.295 nan 8.290 nan 0.000 0.531 347 S N -0.626 115.155 115.700 0.135 0.000 2.531 347 S HA 0.305 4.776 4.470 0.000 0.000 0.279 347 S C 1.557 176.272 174.600 0.192 0.000 1.305 347 S CA 0.240 58.541 58.200 0.167 0.000 1.058 347 S CB 1.605 64.893 63.200 0.147 0.000 0.899 347 S HN 1.732 nan 8.310 nan 0.000 0.493 348 V N 4.657 124.728 119.914 0.262 0.000 2.343 348 V HA -0.146 3.974 4.120 0.000 0.000 0.247 348 V C 1.597 177.929 176.094 0.397 0.000 1.051 348 V CA 1.972 64.454 62.300 0.304 0.000 1.036 348 V CB -0.664 31.385 31.823 0.377 0.000 0.654 348 V HN 0.905 nan 8.190 nan 0.000 0.451 349 F N 0.497 120.587 119.950 0.233 0.000 2.134 349 F HA -0.142 4.385 4.527 0.000 0.000 0.299 349 F C 2.062 177.912 175.800 0.082 0.000 1.097 349 F CA 2.071 60.150 58.000 0.131 0.000 1.264 349 F CB -0.311 38.595 39.000 -0.157 0.000 1.001 349 F HN 0.138 nan 8.300 nan 0.000 0.479 350 I N 0.960 121.490 120.570 -0.068 0.000 2.142 350 I HA -0.201 3.969 4.170 0.000 0.000 0.240 350 I C 2.853 178.912 176.117 -0.096 0.000 1.078 350 I CA 1.612 62.812 61.300 -0.167 0.000 1.343 350 I CB -2.258 35.742 38.000 -0.001 0.000 1.046 350 I HN 0.315 nan 8.210 nan 0.000 0.405 351 G N 0.401 109.204 108.800 0.006 0.000 2.440 351 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 351 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 351 G C 1.900 176.823 174.900 0.038 0.000 1.154 351 G CA 0.926 46.041 45.100 0.025 0.000 0.767 351 G HN 0.227 nan 8.290 nan 0.000 0.552 352 R N -0.244 120.295 120.500 0.064 0.000 2.092 352 R HA 0.065 4.405 4.340 0.000 0.000 0.231 352 R C 2.393 178.793 176.300 0.167 0.000 1.119 352 R CA 0.980 57.159 56.100 0.132 0.000 0.970 352 R CB -0.724 29.668 30.300 0.153 0.000 0.864 352 R HN 0.363 nan 8.270 nan 0.000 0.440 353 L N 0.177 121.373 121.223 -0.047 0.000 2.017 353 L HA -0.038 4.302 4.340 0.000 0.000 0.208 353 L C 1.901 178.825 176.870 0.089 0.000 1.073 353 L CA 1.718 56.532 54.840 -0.043 0.000 0.745 353 L CB -0.418 41.420 42.059 -0.369 0.000 0.894 353 L HN 0.254 nan 8.230 nan 0.000 0.432 354 I N -0.366 120.225 120.570 0.034 0.000 2.163 354 I HA -0.330 3.840 4.170 0.000 0.000 0.243 354 I C 2.429 178.590 176.117 0.074 0.000 1.085 354 I CA 1.696 63.026 61.300 0.051 0.000 1.347 354 I CB -0.476 37.537 38.000 0.022 0.000 1.044 354 I HN 0.347 nan 8.210 nan 0.000 0.408 355 E N -0.131 120.120 120.200 0.084 0.000 2.070 355 E HA -0.277 4.073 4.350 0.000 0.000 0.197 355 E C 2.167 178.788 176.600 0.035 0.000 1.004 355 E CA 1.747 58.171 56.400 0.041 0.000 0.805 355 E CB -0.220 29.500 29.700 0.034 0.000 0.744 355 E HN 0.581 nan 8.360 nan 0.000 0.451 356 H N -0.600 118.541 119.070 0.118 0.000 2.389 356 H HA -0.023 4.534 4.556 0.000 0.000 0.299 356 H C 1.985 177.440 175.328 0.212 0.000 1.081 356 H CA 1.174 57.373 56.048 0.252 0.000 1.345 356 H CB 0.099 30.048 29.762 0.312 0.000 1.393 356 H HN 0.085 nan 8.280 nan 0.000 0.520 357 M N 0.270 120.020 119.600 0.249 0.000 2.132 357 M HA -0.161 4.319 4.480 0.000 0.000 0.263 357 M C 1.976 178.310 176.300 0.058 0.000 1.065 357 M CA 1.496 56.884 55.300 0.146 0.000 1.122 357 M CB -0.803 31.872 32.600 0.125 0.000 1.365 357 M HN 0.403 nan 8.290 nan 0.000 0.411 358 Q N -0.332 119.481 119.800 0.022 0.000 2.084 358 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 358 Q C 2.001 177.941 176.000 -0.101 0.000 0.978 358 Q CA 1.789 57.573 55.803 -0.032 0.000 0.844 358 Q CB -0.118 28.597 28.738 -0.038 0.000 0.898 358 Q HN 0.481 nan 8.270 nan 0.000 0.426 359 E N -0.378 119.704 120.200 -0.198 0.000 2.076 359 E HA -0.133 4.217 4.350 0.000 0.000 0.190 359 E C 0.720 177.037 176.600 -0.471 0.000 0.979 359 E CA 1.107 57.234 56.400 -0.454 0.000 0.807 359 E CB 0.133 29.343 29.700 -0.817 0.000 0.761 359 E HN 0.374 nan 8.360 nan 0.000 0.454 360 Y N -0.998 119.296 120.300 -0.011 0.000 2.481 360 Y HA 0.490 5.041 4.550 0.000 0.000 0.247 360 Y C 1.675 177.551 175.900 -0.040 0.000 1.151 360 Y CA 0.163 58.255 58.100 -0.014 0.000 1.238 360 Y CB 0.101 38.566 38.460 0.009 0.000 1.179 360 Y HN 0.142 nan 8.280 nan 0.000 0.524 361 A N 0.074 122.928 122.820 0.058 0.000 1.978 361 A HA -0.241 4.079 4.320 0.000 0.000 0.220 361 A C 2.202 179.773 177.584 -0.022 0.000 1.170 361 A CA 1.855 53.877 52.037 -0.024 0.000 0.636 361 A CB -1.378 17.601 19.000 -0.036 0.000 0.810 361 A HN 0.694 nan 8.150 nan 0.000 0.448 362 C N -1.059 118.251 119.300 0.017 0.000 2.432 362 C HA 0.095 4.555 4.460 0.000 0.000 0.280 362 C C 2.563 177.586 174.990 0.054 0.000 1.353 362 C CA 1.105 60.147 59.018 0.040 0.000 1.766 362 C CB -1.138 26.626 27.740 0.039 0.000 1.924 362 C HN 0.710 nan 8.230 nan 0.000 0.509 363 S N -1.952 113.799 115.700 0.084 0.000 2.589 363 S HA 0.324 4.795 4.470 0.000 0.000 0.235 363 S C 0.233 174.940 174.600 0.178 0.000 1.051 363 S CA 0.013 58.282 58.200 0.116 0.000 0.978 363 S CB -0.432 62.839 63.200 0.119 0.000 0.929 363 S HN 0.647 nan 8.310 nan 0.000 0.523 364 C N 3.205 122.568 119.300 0.106 0.000 2.561 364 C HA 0.729 5.189 4.460 0.000 0.000 0.319 364 C C -0.180 174.567 174.990 -0.405 0.000 1.198 364 C CA -1.244 57.742 59.018 -0.054 0.000 1.665 364 C CB 1.239 28.927 27.740 -0.086 0.000 2.258 364 C HN 0.738 nan 8.230 nan 0.000 0.493 365 D N 0.537 120.424 120.400 -0.855 0.000 2.358 365 D HA 0.265 4.905 4.640 0.000 0.000 0.244 365 D C 1.221 177.122 176.300 -0.664 0.000 1.163 365 D CA -0.514 52.843 54.000 -1.072 0.000 0.945 365 D CB 0.665 40.748 40.800 -1.195 0.000 1.152 365 D HN 0.386 nan 8.370 nan 0.000 0.451 366 V N -1.379 118.133 119.914 -0.671 0.000 2.392 366 V HA -0.249 3.871 4.120 0.000 0.000 0.249 366 V C 1.827 177.307 176.094 -1.023 0.000 1.059 366 V CA 1.647 63.449 62.300 -0.831 0.000 1.051 366 V CB -1.054 30.323 31.823 -0.744 0.000 0.658 366 V HN 0.613 nan 8.190 nan 0.000 0.455 367 E N 0.382 120.204 120.200 -0.631 0.000 2.085 367 E HA -0.233 4.117 4.350 0.000 0.000 0.194 367 E C 2.312 178.711 176.600 -0.336 0.000 0.994 367 E CA 1.823 57.966 56.400 -0.429 0.000 0.801 367 E CB -0.174 29.384 29.700 -0.237 0.000 0.743 367 E HN 0.783 nan 8.360 nan 0.000 0.453 368 E N 0.484 120.486 120.200 -0.330 0.000 2.077 368 E HA -0.167 4.183 4.350 0.000 0.000 0.193 368 E C 2.192 178.659 176.600 -0.222 0.000 0.989 368 E CA 0.823 57.076 56.400 -0.246 0.000 0.800 368 E CB -0.090 29.464 29.700 -0.242 0.000 0.746 368 E HN 0.271 nan 8.360 nan 0.000 0.452 369 I N 0.602 121.012 120.570 -0.266 0.000 2.179 369 I HA -0.257 3.913 4.170 0.000 0.000 0.242 369 I C 2.042 178.190 176.117 0.051 0.000 1.088 369 I CA 0.891 62.126 61.300 -0.107 0.000 1.357 369 I CB -0.284 37.669 38.000 -0.079 0.000 1.051 369 I HN 0.047 nan 8.210 nan 0.000 0.409 370 F N 0.975 120.779 119.950 -0.243 0.000 2.171 370 F HA -0.155 4.372 4.527 0.000 0.000 0.300 370 F C 2.661 178.312 175.800 -0.248 0.000 1.090 370 F CA 1.142 58.846 58.000 -0.493 0.000 1.293 370 F CB -1.237 37.098 39.000 -1.107 0.000 1.013 370 F HN 0.046 nan 8.300 nan 0.000 0.486 371 R N 0.973 121.476 120.500 0.004 0.000 2.081 371 R HA -0.173 4.167 4.340 0.000 0.000 0.235 371 R C 2.139 178.495 176.300 0.094 0.000 1.131 371 R CA 1.579 57.703 56.100 0.040 0.000 0.960 371 R CB -0.154 30.133 30.300 -0.022 0.000 0.856 371 R HN 0.209 nan 8.270 nan 0.000 0.436 372 K N -0.191 120.225 120.400 0.027 0.000 2.063 372 K HA -0.108 4.212 4.320 0.000 0.000 0.208 372 K C 2.028 178.659 176.600 0.051 0.000 1.048 372 K CA 1.567 57.889 56.287 0.057 0.000 0.928 372 K CB -0.075 32.407 32.500 -0.029 0.000 0.713 372 K HN 0.048 nan 8.250 nan 0.000 0.442 373 V N 1.522 121.389 119.914 -0.078 0.000 2.343 373 V HA -0.264 3.856 4.120 0.000 0.000 0.247 373 V C 2.248 178.546 176.094 0.340 0.000 1.051 373 V CA 1.693 63.943 62.300 -0.085 0.000 1.036 373 V CB -0.496 31.484 31.823 0.262 0.000 0.654 373 V HN 0.298 nan 8.190 nan 0.000 0.451 374 R N -0.965 119.776 120.500 0.402 0.000 2.091 374 R HA -0.188 4.152 4.340 0.000 0.000 0.238 374 R C 2.273 178.782 176.300 0.349 0.000 1.136 374 R CA 2.041 58.376 56.100 0.391 0.000 0.959 374 R CB -0.600 29.881 30.300 0.303 0.000 0.856 374 R HN 0.540 nan 8.270 nan 0.000 0.437 375 F N 1.914 121.959 119.950 0.159 0.000 2.171 375 F HA -0.240 4.288 4.527 0.000 0.000 0.300 375 F C 2.542 178.416 175.800 0.123 0.000 1.090 375 F CA 1.757 59.829 58.000 0.120 0.000 1.293 375 F CB -0.182 38.864 39.000 0.077 0.000 1.013 375 F HN 0.013 nan 8.300 nan 0.000 0.486 376 S N -0.754 115.056 115.700 0.183 0.000 2.469 376 S HA -0.200 4.271 4.470 0.000 0.000 0.238 376 S C 1.555 176.041 174.600 -0.190 0.000 0.998 376 S CA 0.942 59.147 58.200 0.007 0.000 0.957 376 S CB -1.185 62.064 63.200 0.082 0.000 0.764 376 S HN 0.363 nan 8.310 nan 0.000 0.514 377 F N 1.492 121.439 119.950 -0.005 0.000 2.727 377 F HA 0.405 4.932 4.527 0.000 0.000 0.302 377 F C 2.133 177.898 175.800 -0.058 0.000 1.097 377 F CA -0.278 57.720 58.000 -0.004 0.000 1.330 377 F CB -0.077 38.952 39.000 0.048 0.000 1.084 377 F HN 0.259 nan 8.300 nan 0.000 0.578 378 E N 0.170 120.356 120.200 -0.022 0.000 2.085 378 E HA -0.168 4.182 4.350 0.000 0.000 0.194 378 E C 0.606 177.167 176.600 -0.064 0.000 0.994 378 E CA 0.831 57.178 56.400 -0.088 0.000 0.801 378 E CB 0.147 29.664 29.700 -0.306 0.000 0.743 378 E HN 0.142 nan 8.360 nan 0.000 0.453 379 Q N 1.825 121.569 119.800 -0.093 0.000 2.361 379 Q HA 0.223 4.563 4.340 0.000 0.000 0.250 379 Q C -2.254 173.737 176.000 -0.016 0.000 1.023 379 Q CA -1.780 53.988 55.803 -0.058 0.000 0.915 379 Q CB 0.990 29.680 28.738 -0.079 0.000 1.238 379 Q HN 0.184 nan 8.270 nan 0.000 0.451 380 P HA 0.104 nan 4.420 nan 0.000 0.281 380 P C -0.622 176.676 177.300 -0.004 0.000 1.252 380 P CA -0.277 62.838 63.100 0.025 0.000 0.778 380 P CB 0.866 32.586 31.700 0.032 0.000 0.895 381 D N 0.348 120.738 120.400 -0.018 0.000 2.538 381 D HA 0.349 4.990 4.640 0.000 0.000 0.262 381 D C 1.614 177.867 176.300 -0.079 0.000 1.186 381 D CA -0.744 53.224 54.000 -0.053 0.000 1.090 381 D CB -0.432 40.323 40.800 -0.074 0.000 1.187 381 D HN 0.210 nan 8.370 nan 0.000 0.614 382 G N -1.505 107.219 108.800 -0.127 0.000 2.471 382 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 382 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 382 G C 0.571 175.280 174.900 -0.318 0.000 1.125 382 G CA 0.257 45.258 45.100 -0.166 0.000 0.775 382 G HN 0.196 nan 8.290 nan 0.000 0.548 383 R N 0.412 120.632 120.500 -0.467 0.000 2.587 383 R HA 0.576 4.916 4.340 0.000 0.000 0.283 383 R C -0.130 175.934 176.300 -0.393 0.000 1.472 383 R CA -0.107 55.386 56.100 -1.012 0.000 1.578 383 R CB 1.159 30.538 30.300 -1.534 0.000 1.130 383 R HN 0.204 nan 8.270 nan 0.000 0.602 384 A N 1.989 124.841 122.820 0.053 0.000 2.316 384 A HA 0.622 4.943 4.320 0.000 0.000 0.284 384 A C -0.393 177.398 177.584 0.344 0.000 1.115 384 A CA -0.334 51.822 52.037 0.199 0.000 0.812 384 A CB 0.617 19.695 19.000 0.130 0.000 1.064 384 A HN 0.611 nan 8.150 nan 0.000 0.489 385 Q N 0.275 120.208 119.800 0.220 0.000 2.527 385 Q HA 0.618 4.958 4.340 0.000 0.000 0.280 385 Q C -1.757 174.160 176.000 -0.138 0.000 0.977 385 Q CA -0.890 54.928 55.803 0.025 0.000 0.837 385 Q CB 1.358 30.077 28.738 -0.031 0.000 1.454 385 Q HN 0.601 nan 8.270 nan 0.000 0.387 386 M N 2.084 121.566 119.600 -0.198 0.000 2.035 386 M HA 0.486 4.966 4.480 0.000 0.000 0.286 386 M C -2.795 173.347 176.300 -0.264 0.000 0.907 386 M CA -2.003 53.190 55.300 -0.179 0.000 0.935 386 M CB 1.599 34.172 32.600 -0.045 0.000 1.557 386 M HN 0.400 nan 8.290 nan 0.000 0.426 387 P HA 0.239 nan 4.420 nan 0.000 0.267 387 P C -1.005 176.262 177.300 -0.054 0.000 1.200 387 P CA 0.139 62.977 63.100 -0.437 0.000 0.772 387 P CB 0.405 31.816 31.700 -0.481 0.000 0.855 388 T N -1.229 113.295 114.554 -0.050 0.000 2.881 388 T HA 0.449 4.799 4.350 0.000 0.000 0.290 388 T C -0.389 174.466 174.700 0.260 0.000 1.000 388 T CA -0.717 61.445 62.100 0.103 0.000 0.978 388 T CB 0.481 69.340 68.868 -0.016 0.000 0.997 388 T HN 0.077 nan 8.240 nan 0.000 0.443 389 T N 4.004 118.701 114.554 0.238 0.000 2.817 389 T HA 0.432 4.783 4.350 0.000 0.000 0.293 389 T C -0.257 174.508 174.700 0.108 0.000 0.964 389 T CA -0.563 61.646 62.100 0.181 0.000 1.085 389 T CB 0.588 69.507 68.868 0.083 0.000 0.921 389 T HN 0.623 nan 8.240 nan 0.000 0.502 390 E N 1.804 122.065 120.200 0.102 0.000 2.288 390 E HA 0.370 4.721 4.350 0.000 0.000 0.268 390 E C -0.170 176.461 176.600 0.052 0.000 0.885 390 E CA -1.053 55.379 56.400 0.053 0.000 0.767 390 E CB 1.884 31.597 29.700 0.022 0.000 1.220 390 E HN 0.603 nan 8.360 nan 0.000 0.427 391 R N 0.480 120.993 120.500 0.023 0.000 3.188 391 R HA -0.162 4.178 4.340 0.000 0.000 0.247 391 R C -1.078 175.253 176.300 0.052 0.000 0.918 391 R CA 0.027 56.132 56.100 0.008 0.000 0.629 391 R CB -1.483 28.790 30.300 -0.044 0.000 1.087 391 R HN 0.233 nan 8.270 nan 0.000 0.462 392 V N 1.743 121.692 119.914 0.059 0.000 2.406 392 V HA 0.202 4.322 4.120 0.000 0.000 0.272 392 V C 1.328 177.460 176.094 0.063 0.000 1.043 392 V CA 0.600 62.947 62.300 0.079 0.000 0.915 392 V CB 1.485 33.343 31.823 0.059 0.000 0.988 392 V HN 0.545 nan 8.190 nan 0.000 0.466 393 T N 1.709 116.318 114.554 0.091 0.000 3.288 393 T HA 0.388 4.738 4.350 0.000 0.000 0.293 393 T C 0.061 174.774 174.700 0.021 0.000 1.008 393 T CA -0.332 61.799 62.100 0.052 0.000 0.929 393 T CB -0.309 68.606 68.868 0.079 0.000 1.152 393 T HN 0.287 nan 8.240 nan 0.000 0.517 394 L N 3.046 124.281 121.223 0.021 0.000 2.534 394 L HA 0.218 4.558 4.340 0.000 0.000 0.271 394 L C 1.888 178.748 176.870 -0.016 0.000 1.178 394 L CA 0.005 54.839 54.840 -0.010 0.000 0.907 394 L CB 0.476 42.532 42.059 -0.005 0.000 1.164 394 L HN 0.445 nan 8.230 nan 0.000 0.482 395 T N -0.260 114.280 114.554 -0.024 0.000 3.044 395 T HA 0.194 4.544 4.350 0.000 0.000 0.250 395 T C 0.861 175.560 174.700 -0.001 0.000 1.081 395 T CA -0.061 62.029 62.100 -0.017 0.000 1.040 395 T CB 0.309 69.165 68.868 -0.020 0.000 0.962 395 T HN 0.517 nan 8.240 nan 0.000 0.506 396 R N -0.765 119.738 120.500 0.004 0.000 2.905 396 R HA 0.662 5.002 4.340 0.000 0.000 0.260 396 R C -1.030 175.290 176.300 0.034 0.000 1.086 396 R CA -0.955 55.164 56.100 0.031 0.000 0.978 396 R CB 1.226 31.555 30.300 0.049 0.000 1.215 396 R HN 0.115 nan 8.270 nan 0.000 0.480 397 C N 1.628 120.965 119.300 0.062 0.000 2.585 397 C HA 0.247 4.707 4.460 0.000 0.000 0.406 397 C C -0.223 174.820 174.990 0.088 0.000 1.312 397 C CA -0.335 58.688 59.018 0.009 0.000 1.924 397 C CB -0.848 26.916 27.740 0.040 0.000 2.578 397 C HN 0.488 nan 8.230 nan 0.000 0.580 398 F N 4.772 124.585 119.950 -0.228 0.000 2.303 398 F HA 0.452 4.979 4.527 0.000 0.000 0.368 398 F C -0.598 174.999 175.800 -0.337 0.000 1.105 398 F CA -1.402 56.488 58.000 -0.183 0.000 1.153 398 F CB -0.380 38.528 39.000 -0.155 0.000 1.362 398 F HN 0.585 nan 8.300 nan 0.000 0.511 399 Y N 5.796 125.924 120.300 -0.287 0.000 2.320 399 Y HA 0.213 4.764 4.550 0.000 0.000 0.334 399 Y C 0.980 176.426 175.900 -0.757 0.000 1.055 399 Y CA -0.766 56.911 58.100 -0.706 0.000 1.143 399 Y CB 1.295 39.091 38.460 -1.107 0.000 1.193 399 Y HN 0.372 nan 8.280 nan 0.000 0.477 400 L N 3.050 123.927 121.223 -0.577 0.000 2.313 400 L HA -0.039 4.301 4.340 0.000 0.000 0.214 400 L C 0.320 177.191 176.870 0.003 0.000 1.119 400 L CA 0.778 55.422 54.840 -0.326 0.000 0.809 400 L CB -1.041 40.845 42.059 -0.288 0.000 0.933 400 L HN 0.761 nan 8.230 nan 0.000 0.449 401 F N 0.204 120.184 119.950 0.049 0.000 2.738 401 F HA -0.177 4.350 4.527 0.000 0.000 0.232 401 F C -1.554 174.338 175.800 0.152 0.000 1.025 401 F CA -0.841 57.212 58.000 0.088 0.000 0.895 401 F CB -1.926 37.098 39.000 0.039 0.000 0.839 401 F HN 0.176 nan 8.300 nan 0.000 0.850 402 P HA 0.255 nan 4.420 nan 0.000 0.264 402 P C 1.076 178.466 177.300 0.150 0.000 1.193 402 P CA 1.467 64.653 63.100 0.143 0.000 0.763 402 P CB 1.277 33.019 31.700 0.070 0.000 0.810 403 G N 1.816 110.656 108.800 0.066 0.000 2.213 403 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 403 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 403 G C 0.028 174.784 174.900 -0.240 0.000 0.992 403 G CA -0.060 44.989 45.100 -0.084 0.000 0.632 403 G HN 0.674 nan 8.290 nan 0.000 0.511 404 H N 0.000 119.116 119.070 0.077 0.000 2.539 404 H HA 0.000 4.556 4.556 0.000 0.000 0.296 404 H CA 0.000 56.081 56.048 0.054 0.000 1.023 404 H CB 0.000 29.781 29.762 0.031 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496