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 2h48_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYAASADV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR AFYLFPGH 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 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -0.756 119.810 120.570 -0.006 0.000 2.499 318 I HA 0.857 5.027 4.170 -0.001 0.000 0.296 318 I C -0.133 175.977 176.117 -0.011 0.000 0.992 318 I CA -0.628 60.667 61.300 -0.008 0.000 1.297 318 I CB 1.339 39.334 38.000 -0.008 0.000 1.410 318 I HN 0.494 nan 8.210 nan 0.000 0.507 319 K N 3.838 124.230 120.400 -0.014 0.000 2.426 319 K HA 0.482 4.802 4.320 -0.001 0.000 0.251 319 K C -1.161 175.423 176.600 -0.028 0.000 0.941 319 K CA -0.702 55.573 56.287 -0.020 0.000 0.808 319 K CB 2.034 34.524 32.500 -0.017 0.000 1.265 319 K HN 0.534 nan 8.250 nan 0.000 0.432 320 K N 1.376 121.750 120.400 -0.042 0.000 2.249 320 K HA 0.626 4.946 4.320 -0.001 0.000 0.280 320 K C -0.928 175.620 176.600 -0.087 0.000 1.033 320 K CA -0.473 55.776 56.287 -0.064 0.000 0.946 320 K CB 1.428 33.879 32.500 -0.081 0.000 1.005 320 K HN 0.614 nan 8.250 nan 0.000 0.469 321 A N 2.652 125.420 122.820 -0.086 0.000 2.435 321 A HA 0.364 4.684 4.320 -0.001 0.000 0.304 321 A C -1.053 176.476 177.584 -0.092 0.000 1.064 321 A CA -0.855 51.133 52.037 -0.083 0.000 0.727 321 A CB 0.651 19.643 19.000 -0.013 0.000 1.284 321 A HN 0.719 nan 8.150 nan 0.000 0.415 322 H N 1.705 120.787 119.070 0.018 0.000 2.964 322 H HA 0.044 4.600 4.556 -0.001 0.000 0.328 322 H C 1.207 176.559 175.328 0.039 0.000 1.030 322 H CA 0.946 57.011 56.048 0.028 0.000 1.445 322 H CB 1.230 31.011 29.762 0.032 0.000 1.449 322 H HN 0.691 nan 8.280 nan 0.000 0.581 323 I N 1.613 122.277 120.570 0.157 0.000 2.315 323 I HA -0.128 4.042 4.170 -0.001 0.000 0.248 323 I C 0.687 176.898 176.117 0.157 0.000 1.117 323 I CA 1.250 62.621 61.300 0.118 0.000 1.404 323 I CB 0.303 38.352 38.000 0.082 0.000 1.071 323 I HN 0.558 nan 8.210 nan 0.000 0.419 324 E N 1.444 121.750 120.200 0.177 0.000 2.244 324 E HA 0.374 4.724 4.350 -0.001 0.000 0.260 324 E C -0.965 175.758 176.600 0.206 0.000 0.884 324 E CA -0.648 55.891 56.400 0.231 0.000 0.777 324 E CB 1.021 30.801 29.700 0.133 0.000 1.197 324 E HN 0.064 nan 8.360 nan 0.000 0.416 325 K N 3.245 123.788 120.400 0.239 0.000 2.597 325 K HA 0.182 4.501 4.320 -0.001 0.000 0.282 325 K C -1.321 175.288 176.600 0.014 0.000 0.975 325 K CA -0.411 55.938 56.287 0.103 0.000 0.867 325 K CB 1.164 33.685 32.500 0.034 0.000 1.465 325 K HN 0.535 nan 8.250 nan 0.000 0.417 326 D N 1.007 121.394 120.400 -0.022 0.000 2.835 326 D HA -0.200 4.440 4.640 -0.001 0.000 0.230 326 D C -0.807 175.374 176.300 -0.198 0.000 1.130 326 D CA 1.117 55.042 54.000 -0.125 0.000 0.738 326 D CB -1.248 39.435 40.800 -0.195 0.000 1.090 326 D HN 0.174 nan 8.370 nan 0.000 0.433 327 F N 0.219 120.159 119.950 -0.016 0.000 2.470 327 F HA 0.696 5.223 4.527 -0.001 0.000 0.329 327 F C 0.600 176.423 175.800 0.039 0.000 1.072 327 F CA -0.828 57.179 58.000 0.012 0.000 0.989 327 F CB 1.707 40.718 39.000 0.019 0.000 1.193 327 F HN -0.046 nan 8.300 nan 0.000 0.481 328 I N 1.922 122.688 120.570 0.328 0.000 2.649 328 I HA 0.652 4.821 4.170 -0.001 0.000 0.289 328 I C -1.627 174.679 176.117 0.315 0.000 1.222 328 I CA -0.349 61.118 61.300 0.279 0.000 1.046 328 I CB 1.239 39.390 38.000 0.251 0.000 1.272 328 I HN 0.632 nan 8.210 nan 0.000 0.425 329 A N 6.580 129.549 122.820 0.249 0.000 2.317 329 A HA 0.783 5.103 4.320 -0.001 0.000 0.327 329 A C -1.617 176.124 177.584 0.262 0.000 1.178 329 A CA -0.338 51.830 52.037 0.219 0.000 0.817 329 A CB 1.053 20.123 19.000 0.117 0.000 1.189 329 A HN 0.571 nan 8.150 nan 0.000 0.489 330 F N 2.604 122.542 119.950 -0.020 0.000 2.496 330 F HA 0.510 5.037 4.527 -0.001 0.000 0.341 330 F C -0.437 175.260 175.800 -0.172 0.000 1.134 330 F CA -1.538 56.368 58.000 -0.157 0.000 0.968 330 F CB 0.945 39.627 39.000 -0.531 0.000 1.205 330 F HN 0.617 nan 8.300 nan 0.000 0.436 331 C N 2.790 121.878 119.300 -0.352 0.000 2.364 331 C HA 0.394 4.853 4.460 -0.001 0.000 0.356 331 C C 1.780 176.024 174.990 -1.244 0.000 1.201 331 C CA -0.042 58.610 59.018 -0.610 0.000 2.227 331 C CB 1.426 28.962 27.740 -0.341 0.000 2.387 331 C HN 0.885 nan 8.230 nan 0.000 0.546 332 S N 0.735 115.644 115.700 -1.319 0.000 2.481 332 S HA 0.024 4.494 4.470 -0.001 0.000 0.231 332 S C 0.560 174.621 174.600 -0.898 0.000 0.996 332 S CA 0.665 57.916 58.200 -1.582 0.000 0.942 332 S CB -0.370 62.265 63.200 -0.942 0.000 0.768 332 S HN 1.020 nan 8.310 nan 0.000 0.520 333 S N 0.394 115.726 115.700 -0.614 0.000 2.688 333 S HA 0.600 5.070 4.470 -0.001 0.000 0.275 333 S C -0.481 173.945 174.600 -0.289 0.000 1.175 333 S CA -0.583 57.373 58.200 -0.406 0.000 0.818 333 S CB 0.852 63.864 63.200 -0.312 0.000 1.157 333 S HN 0.393 nan 8.310 nan 0.000 0.482 334 T N -0.391 114.045 114.554 -0.196 0.000 2.882 334 T HA 0.627 4.977 4.350 -0.001 0.000 0.287 334 T C -2.901 171.726 174.700 -0.122 0.000 1.014 334 T CA -1.550 60.470 62.100 -0.132 0.000 1.049 334 T CB -0.167 68.649 68.868 -0.086 0.000 1.001 334 T HN 0.446 nan 8.240 nan 0.000 0.525 335 P HA 0.180 nan 4.420 nan 0.000 0.266 335 P C 0.267 177.520 177.300 -0.079 0.000 1.195 335 P CA 0.466 63.514 63.100 -0.087 0.000 0.768 335 P CB 0.139 31.799 31.700 -0.066 0.000 0.838 336 D N -0.594 119.756 120.400 -0.083 0.000 2.748 336 D HA -0.142 4.497 4.640 -0.001 0.000 0.189 336 D C -0.352 175.895 176.300 -0.089 0.000 0.982 336 D CA 1.146 55.101 54.000 -0.075 0.000 1.017 336 D CB -1.507 39.260 40.800 -0.056 0.000 1.076 336 D HN 0.544 nan 8.370 nan 0.000 0.446 337 N N -0.149 118.485 118.700 -0.110 0.000 2.370 337 N HA 0.479 5.219 4.740 -0.001 0.000 0.303 337 N C 0.031 175.429 175.510 -0.186 0.000 1.103 337 N CA -0.727 52.250 53.050 -0.122 0.000 0.848 337 N CB 2.568 40.997 38.487 -0.095 0.000 1.235 337 N HN -0.028 nan 8.380 nan 0.000 0.496 338 V N -0.702 119.072 119.914 -0.233 0.000 3.051 338 V HA 0.504 4.624 4.120 -0.001 0.000 0.306 338 V C 0.026 175.844 176.094 -0.460 0.000 1.083 338 V CA -0.145 61.915 62.300 -0.399 0.000 1.104 338 V CB 1.247 32.704 31.823 -0.610 0.000 1.027 338 V HN 0.549 nan 8.190 nan 0.000 0.483 339 S N 2.025 117.416 115.700 -0.515 0.000 2.513 339 S HA 0.657 5.126 4.470 -0.001 0.000 0.299 339 S C -1.161 173.165 174.600 -0.455 0.000 1.087 339 S CA -0.386 57.572 58.200 -0.402 0.000 1.012 339 S CB 1.325 64.356 63.200 -0.282 0.000 1.044 339 S HN 0.791 nan 8.310 nan 0.000 0.485 340 W N 1.867 123.165 121.300 -0.004 0.000 2.496 340 W HA 0.667 5.327 4.660 -0.000 0.000 0.327 340 W C 0.506 177.066 176.519 0.068 0.000 1.086 340 W CA -0.744 56.623 57.345 0.036 0.000 1.222 340 W CB 0.798 30.297 29.460 0.063 0.000 1.304 340 W HN 0.415 nan 8.180 nan 0.000 0.547 341 R N 2.805 123.487 120.500 0.304 0.000 2.502 341 R HA 0.169 4.509 4.340 -0.001 0.000 0.298 341 R C -0.886 175.546 176.300 0.219 0.000 1.018 341 R CA -0.707 55.523 56.100 0.218 0.000 0.899 341 R CB 0.884 31.258 30.300 0.122 0.000 1.181 341 R HN 0.618 nan 8.270 nan 0.000 0.444 342 H N 6.354 125.506 119.070 0.136 0.000 2.803 342 H HA 0.122 4.678 4.556 -0.001 0.000 0.330 342 H C -1.609 173.762 175.328 0.072 0.000 1.057 342 H CA -1.377 54.729 56.048 0.096 0.000 1.458 342 H CB 1.824 31.628 29.762 0.071 0.000 1.470 342 H HN 0.501 nan 8.280 nan 0.000 0.560 343 P HA -0.103 nan 4.420 nan 0.000 0.225 343 P C 0.947 178.334 177.300 0.144 0.000 1.148 343 P CA 1.359 64.484 63.100 0.042 0.000 0.779 343 P CB 0.346 32.016 31.700 -0.050 0.000 0.780 344 T N -6.826 107.932 114.554 0.340 0.000 2.954 344 T HA 0.225 4.574 4.350 -0.001 0.000 0.252 344 T C 1.552 176.344 174.700 0.153 0.000 0.983 344 T CA -0.114 62.121 62.100 0.225 0.000 0.941 344 T CB -0.340 68.640 68.868 0.186 0.000 1.141 344 T HN -0.192 nan 8.240 nan 0.000 0.500 345 M N 1.574 121.274 119.600 0.167 0.000 2.509 345 M HA 0.358 4.838 4.480 -0.001 0.000 0.250 345 M C 1.442 177.769 176.300 0.046 0.000 1.132 345 M CA 0.847 56.117 55.300 -0.050 0.000 1.080 345 M CB -0.670 31.704 32.600 -0.376 0.000 1.408 345 M HN 0.655 nan 8.290 nan 0.000 0.484 346 G N 0.467 109.344 108.800 0.128 0.000 2.728 346 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.294 346 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.294 346 G C -0.549 174.438 174.900 0.145 0.000 1.342 346 G CA -0.614 44.553 45.100 0.113 0.000 0.866 346 G HN 0.314 nan 8.290 nan 0.000 0.534 347 S N -0.554 115.224 115.700 0.130 0.000 2.549 347 S HA 0.293 4.762 4.470 -0.001 0.000 0.283 347 S C 1.810 176.524 174.600 0.190 0.000 1.320 347 S CA -0.106 58.193 58.200 0.165 0.000 1.058 347 S CB 1.588 64.878 63.200 0.150 0.000 0.882 347 S HN 1.182 nan 8.310 nan 0.000 0.498 348 V N 3.009 123.081 119.914 0.263 0.000 2.343 348 V HA -0.164 3.956 4.120 -0.001 0.000 0.247 348 V C 1.731 178.066 176.094 0.403 0.000 1.051 348 V CA 1.828 64.315 62.300 0.311 0.000 1.036 348 V CB -0.849 31.216 31.823 0.405 0.000 0.654 348 V HN 0.912 nan 8.190 nan 0.000 0.451 349 F N 0.538 120.633 119.950 0.242 0.000 2.146 349 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 349 F C 2.168 178.031 175.800 0.104 0.000 1.096 349 F CA 1.454 59.552 58.000 0.163 0.000 1.275 349 F CB -0.218 38.707 39.000 -0.124 0.000 1.008 349 F HN -0.002 nan 8.300 nan 0.000 0.480 350 I N 1.071 121.573 120.570 -0.114 0.000 2.179 350 I HA -0.196 3.973 4.170 -0.001 0.000 0.242 350 I C 2.807 178.857 176.117 -0.112 0.000 1.088 350 I CA 1.644 62.817 61.300 -0.211 0.000 1.357 350 I CB -2.243 35.741 38.000 -0.028 0.000 1.051 350 I HN 0.330 nan 8.210 nan 0.000 0.409 351 G N 0.135 108.933 108.800 -0.003 0.000 2.422 351 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 351 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 351 G C 1.906 176.833 174.900 0.045 0.000 1.140 351 G CA 0.608 45.721 45.100 0.021 0.000 0.775 351 G HN 0.224 nan 8.290 nan 0.000 0.545 352 R N -0.332 120.216 120.500 0.079 0.000 2.090 352 R HA 0.120 4.459 4.340 -0.001 0.000 0.228 352 R C 2.354 178.793 176.300 0.233 0.000 1.110 352 R CA 0.768 56.971 56.100 0.172 0.000 0.973 352 R CB -0.655 29.756 30.300 0.185 0.000 0.869 352 R HN 0.346 nan 8.270 nan 0.000 0.440 353 L N 0.197 121.426 121.223 0.009 0.000 2.056 353 L HA -0.026 4.314 4.340 -0.001 0.000 0.207 353 L C 1.829 178.759 176.870 0.101 0.000 1.078 353 L CA 1.696 56.537 54.840 0.002 0.000 0.749 353 L CB -0.362 41.493 42.059 -0.340 0.000 0.901 353 L HN 0.243 nan 8.230 nan 0.000 0.433 354 I N -0.410 120.182 120.570 0.038 0.000 2.127 354 I HA -0.316 3.853 4.170 -0.001 0.000 0.241 354 I C 2.432 178.589 176.117 0.067 0.000 1.075 354 I CA 1.640 62.968 61.300 0.046 0.000 1.334 354 I CB -0.449 37.559 38.000 0.015 0.000 1.040 354 I HN 0.325 nan 8.210 nan 0.000 0.405 355 E N -0.059 120.183 120.200 0.071 0.000 2.070 355 E HA -0.290 4.059 4.350 -0.001 0.000 0.197 355 E C 2.148 178.753 176.600 0.009 0.000 1.004 355 E CA 1.864 58.274 56.400 0.017 0.000 0.805 355 E CB -0.206 29.494 29.700 0.001 0.000 0.744 355 E HN 0.573 nan 8.360 nan 0.000 0.451 356 H N -0.834 118.313 119.070 0.128 0.000 2.395 356 H HA -0.009 4.547 4.556 -0.001 0.000 0.299 356 H C 1.965 177.432 175.328 0.232 0.000 1.070 356 H CA 1.118 57.328 56.048 0.270 0.000 1.356 356 H CB 0.124 30.074 29.762 0.312 0.000 1.401 356 H HN 0.086 nan 8.280 nan 0.000 0.524 357 M N 0.330 120.080 119.600 0.250 0.000 2.086 357 M HA -0.174 4.306 4.480 -0.001 0.000 0.261 357 M C 2.014 178.346 176.300 0.053 0.000 1.067 357 M CA 1.540 56.926 55.300 0.144 0.000 1.116 357 M CB -0.849 31.821 32.600 0.117 0.000 1.348 357 M HN 0.398 nan 8.290 nan 0.000 0.407 358 Q N -0.353 119.457 119.800 0.016 0.000 2.096 358 Q HA -0.245 4.095 4.340 -0.001 0.000 0.204 358 Q C 2.021 177.954 176.000 -0.111 0.000 0.982 358 Q CA 1.831 57.608 55.803 -0.043 0.000 0.850 358 Q CB -0.155 28.553 28.738 -0.050 0.000 0.901 358 Q HN 0.420 nan 8.270 nan 0.000 0.422 359 E N -0.335 119.747 120.200 -0.197 0.000 2.076 359 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 359 E C 0.746 177.060 176.600 -0.477 0.000 0.979 359 E CA 1.219 57.346 56.400 -0.454 0.000 0.807 359 E CB 0.116 29.334 29.700 -0.803 0.000 0.761 359 E HN 0.407 nan 8.360 nan 0.000 0.454 360 Y N -1.176 119.113 120.300 -0.018 0.000 2.481 360 Y HA 0.487 5.036 4.550 -0.001 0.000 0.247 360 Y C 1.673 177.538 175.900 -0.058 0.000 1.151 360 Y CA 0.203 58.289 58.100 -0.023 0.000 1.238 360 Y CB 0.041 38.504 38.460 0.004 0.000 1.179 360 Y HN 0.116 nan 8.280 nan 0.000 0.524 361 A N 0.620 123.463 122.820 0.039 0.000 1.978 361 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 361 A C 2.381 179.933 177.584 -0.053 0.000 1.170 361 A CA 1.857 53.864 52.037 -0.051 0.000 0.636 361 A CB -0.833 18.129 19.000 -0.064 0.000 0.810 361 A HN 0.377 nan 8.150 nan 0.000 0.448 362 A N -0.244 122.566 122.820 -0.017 0.000 1.969 362 A HA 0.017 4.337 4.320 -0.001 0.000 0.218 362 A C 2.287 179.896 177.584 0.042 0.000 1.169 362 A CA 2.141 54.180 52.037 0.003 0.000 0.635 362 A CB -0.436 18.560 19.000 -0.007 0.000 0.810 362 A HN 1.003 nan 8.150 nan 0.000 0.445 363 S N -2.560 113.185 115.700 0.075 0.000 2.549 363 S HA 0.658 5.128 4.470 -0.001 0.000 0.225 363 S C 0.489 175.199 174.600 0.183 0.000 1.039 363 S CA 0.403 58.675 58.200 0.120 0.000 0.942 363 S CB 0.114 63.382 63.200 0.114 0.000 0.881 363 S HN 1.047 nan 8.310 nan 0.000 0.503 364 A N 2.539 125.415 122.820 0.094 0.000 2.435 364 A HA 0.615 4.935 4.320 -0.001 0.000 0.304 364 A C -0.680 176.618 177.584 -0.476 0.000 1.064 364 A CA -0.780 51.206 52.037 -0.084 0.000 0.727 364 A CB 0.989 19.935 19.000 -0.090 0.000 1.284 364 A HN 0.414 nan 8.150 nan 0.000 0.415 365 D N 1.207 121.039 120.400 -0.946 0.000 2.357 365 D HA 0.118 4.757 4.640 -0.001 0.000 0.242 365 D C 1.572 177.467 176.300 -0.675 0.000 1.153 365 D CA 0.225 53.560 54.000 -1.108 0.000 0.918 365 D CB 1.040 41.161 40.800 -1.131 0.000 1.181 365 D HN 0.673 nan 8.370 nan 0.000 0.435 366 V N -0.739 118.766 119.914 -0.682 0.000 2.392 366 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 366 V C 2.113 177.595 176.094 -1.020 0.000 1.059 366 V CA 1.699 63.505 62.300 -0.824 0.000 1.051 366 V CB -1.021 30.337 31.823 -0.775 0.000 0.658 366 V HN 0.622 nan 8.190 nan 0.000 0.455 367 E N 0.238 120.051 120.200 -0.645 0.000 2.085 367 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 367 E C 2.226 178.621 176.600 -0.342 0.000 0.994 367 E CA 1.707 57.840 56.400 -0.446 0.000 0.801 367 E CB -0.077 29.479 29.700 -0.240 0.000 0.743 367 E HN 0.806 nan 8.360 nan 0.000 0.453 368 E N 0.902 120.902 120.200 -0.333 0.000 2.072 368 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 368 E C 1.838 178.302 176.600 -0.227 0.000 0.985 368 E CA 0.988 57.240 56.400 -0.247 0.000 0.801 368 E CB -0.197 29.358 29.700 -0.243 0.000 0.750 368 E HN 0.256 nan 8.360 nan 0.000 0.452 369 I N 0.062 120.471 120.570 -0.269 0.000 2.226 369 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 369 I C 1.704 177.853 176.117 0.053 0.000 1.100 369 I CA 0.716 61.948 61.300 -0.114 0.000 1.374 369 I CB -0.356 37.601 38.000 -0.073 0.000 1.057 369 I HN 0.109 nan 8.210 nan 0.000 0.413 370 F N 0.909 120.697 119.950 -0.270 0.000 2.186 370 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 370 F C 2.647 178.290 175.800 -0.261 0.000 1.090 370 F CA 1.060 58.748 58.000 -0.521 0.000 1.307 370 F CB -1.209 37.118 39.000 -1.123 0.000 1.019 370 F HN 0.046 nan 8.300 nan 0.000 0.489 371 R N 1.050 121.549 120.500 -0.001 0.000 2.073 371 R HA -0.176 4.164 4.340 -0.001 0.000 0.234 371 R C 2.128 178.477 176.300 0.082 0.000 1.134 371 R CA 1.648 57.769 56.100 0.036 0.000 0.952 371 R CB -0.163 30.122 30.300 -0.026 0.000 0.850 371 R HN 0.192 nan 8.270 nan 0.000 0.433 372 K N -0.158 120.242 120.400 -0.000 0.000 2.103 372 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 372 K C 2.036 178.638 176.600 0.004 0.000 1.048 372 K CA 1.599 57.888 56.287 0.004 0.000 0.930 372 K CB -0.087 32.333 32.500 -0.134 0.000 0.716 372 K HN 0.053 nan 8.250 nan 0.000 0.444 373 V N 1.491 121.354 119.914 -0.085 0.000 2.295 373 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 373 V C 2.254 178.548 176.094 0.334 0.000 1.049 373 V CA 1.681 63.936 62.300 -0.075 0.000 1.024 373 V CB -0.502 31.479 31.823 0.264 0.000 0.648 373 V HN 0.295 nan 8.190 nan 0.000 0.447 374 R N -0.877 119.859 120.500 0.395 0.000 2.083 374 R HA -0.204 4.136 4.340 -0.001 0.000 0.237 374 R C 2.277 178.776 176.300 0.332 0.000 1.137 374 R CA 2.116 58.441 56.100 0.375 0.000 0.951 374 R CB -0.651 29.825 30.300 0.293 0.000 0.851 374 R HN 0.541 nan 8.270 nan 0.000 0.434 375 F N 1.951 121.988 119.950 0.144 0.000 2.161 375 F HA -0.256 4.271 4.527 -0.001 0.000 0.300 375 F C 2.516 178.383 175.800 0.111 0.000 1.089 375 F CA 1.809 59.872 58.000 0.106 0.000 1.282 375 F CB -0.181 38.856 39.000 0.061 0.000 1.010 375 F HN 0.020 nan 8.300 nan 0.000 0.485 376 S N -0.798 114.987 115.700 0.143 0.000 2.447 376 S HA -0.181 4.289 4.470 -0.001 0.000 0.233 376 S C 1.594 176.076 174.600 -0.197 0.000 1.006 376 S CA 0.862 59.050 58.200 -0.021 0.000 0.957 376 S CB -1.194 62.044 63.200 0.065 0.000 0.773 376 S HN 0.363 nan 8.310 nan 0.000 0.507 377 F N 1.701 121.635 119.950 -0.026 0.000 2.765 377 F HA 0.386 4.913 4.527 -0.001 0.000 0.302 377 F C 2.255 178.013 175.800 -0.071 0.000 1.111 377 F CA -0.316 57.673 58.000 -0.019 0.000 1.359 377 F CB -0.113 38.905 39.000 0.030 0.000 1.097 377 F HN 0.205 nan 8.300 nan 0.000 0.577 378 E N 0.158 120.339 120.200 -0.031 0.000 2.130 378 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 378 E C 0.570 177.130 176.600 -0.067 0.000 0.998 378 E CA 0.853 57.198 56.400 -0.092 0.000 0.806 378 E CB 0.038 29.561 29.700 -0.294 0.000 0.738 378 E HN 0.293 nan 8.360 nan 0.000 0.459 379 Q N 1.418 121.164 119.800 -0.090 0.000 2.377 379 Q HA 0.252 4.591 4.340 -0.001 0.000 0.249 379 Q C -2.211 173.777 176.000 -0.020 0.000 1.005 379 Q CA -1.633 54.134 55.803 -0.060 0.000 0.912 379 Q CB 0.805 29.495 28.738 -0.081 0.000 1.223 379 Q HN 0.101 nan 8.270 nan 0.000 0.459 380 P HA 0.125 nan 4.420 nan 0.000 0.274 380 P C -0.644 176.649 177.300 -0.013 0.000 1.237 380 P CA -0.189 62.921 63.100 0.016 0.000 0.793 380 P CB 0.828 32.541 31.700 0.022 0.000 0.977 381 D N -1.421 118.963 120.400 -0.028 0.000 2.961 381 D HA 0.374 5.013 4.640 -0.001 0.000 0.257 381 D C 1.382 177.627 176.300 -0.090 0.000 1.211 381 D CA -0.800 53.162 54.000 -0.062 0.000 1.066 381 D CB -0.423 40.328 40.800 -0.081 0.000 1.291 381 D HN 0.227 nan 8.370 nan 0.000 0.629 382 G N -1.312 107.408 108.800 -0.134 0.000 2.509 382 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.218 382 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.218 382 G C 0.379 175.088 174.900 -0.319 0.000 1.124 382 G CA 0.228 45.225 45.100 -0.171 0.000 0.776 382 G HN 0.254 nan 8.290 nan 0.000 0.547 383 R N 0.173 120.398 120.500 -0.458 0.000 2.547 383 R HA 0.524 4.864 4.340 -0.001 0.000 0.280 383 R C -0.666 175.380 176.300 -0.423 0.000 1.630 383 R CA -0.369 55.146 56.100 -0.974 0.000 1.470 383 R CB 1.543 30.848 30.300 -1.658 0.000 1.178 383 R HN 0.163 nan 8.270 nan 0.000 0.591 384 A N 2.526 125.363 122.820 0.029 0.000 2.306 384 A HA 0.536 4.855 4.320 -0.001 0.000 0.314 384 A C -0.380 177.396 177.584 0.319 0.000 1.164 384 A CA -0.487 51.654 52.037 0.174 0.000 0.822 384 A CB 0.911 19.978 19.000 0.112 0.000 1.130 384 A HN 0.649 nan 8.150 nan 0.000 0.496 385 Q N 0.626 120.558 119.800 0.220 0.000 2.391 385 Q HA 0.675 5.014 4.340 -0.001 0.000 0.279 385 Q C -1.649 174.249 176.000 -0.170 0.000 1.028 385 Q CA -0.928 54.887 55.803 0.019 0.000 0.836 385 Q CB 1.641 30.362 28.738 -0.028 0.000 1.414 385 Q HN 0.541 nan 8.270 nan 0.000 0.397 386 M N 2.344 121.812 119.600 -0.220 0.000 1.999 386 M HA 0.481 4.960 4.480 -0.001 0.000 0.299 386 M C -2.774 173.345 176.300 -0.301 0.000 0.900 386 M CA -2.178 52.997 55.300 -0.209 0.000 0.904 386 M CB 1.435 33.997 32.600 -0.064 0.000 1.477 386 M HN 0.403 nan 8.290 nan 0.000 0.403 387 P HA 0.179 nan 4.420 nan 0.000 0.265 387 P C -1.030 176.187 177.300 -0.139 0.000 1.187 387 P CA 0.260 63.045 63.100 -0.525 0.000 0.766 387 P CB 0.464 31.812 31.700 -0.587 0.000 0.820 388 T N 1.721 116.187 114.554 -0.147 0.000 2.879 388 T HA 0.337 4.687 4.350 -0.001 0.000 0.290 388 T C -0.365 174.489 174.700 0.257 0.000 0.993 388 T CA -0.542 61.598 62.100 0.066 0.000 0.975 388 T CB 0.820 69.659 68.868 -0.048 0.000 0.981 388 T HN 0.120 nan 8.240 nan 0.000 0.439 389 T N 4.442 119.170 114.554 0.291 0.000 2.780 389 T HA 0.362 4.712 4.350 -0.001 0.000 0.294 389 T C -0.042 174.736 174.700 0.131 0.000 0.949 389 T CA -0.575 61.669 62.100 0.240 0.000 1.074 389 T CB 0.564 69.508 68.868 0.127 0.000 0.910 389 T HN 0.452 nan 8.240 nan 0.000 0.501 390 E N 1.811 122.082 120.200 0.119 0.000 2.277 390 E HA 0.343 4.693 4.350 -0.001 0.000 0.266 390 E C -0.140 176.494 176.600 0.058 0.000 0.901 390 E CA -1.051 55.385 56.400 0.061 0.000 0.782 390 E CB 1.564 31.280 29.700 0.027 0.000 1.228 390 E HN 0.503 nan 8.360 nan 0.000 0.424 391 R N 0.683 121.198 120.500 0.025 0.000 2.965 391 R HA -0.164 4.175 4.340 -0.001 0.000 0.245 391 R C -0.916 175.417 176.300 0.054 0.000 0.861 391 R CA 0.044 56.150 56.100 0.010 0.000 0.614 391 R CB -1.327 28.945 30.300 -0.046 0.000 1.229 391 R HN 0.204 nan 8.270 nan 0.000 0.503 392 V N 1.978 121.929 119.914 0.062 0.000 2.406 392 V HA 0.177 4.296 4.120 -0.001 0.000 0.272 392 V C 1.308 177.440 176.094 0.064 0.000 1.043 392 V CA 0.533 62.882 62.300 0.081 0.000 0.915 392 V CB 1.588 33.448 31.823 0.061 0.000 0.988 392 V HN 0.594 nan 8.190 nan 0.000 0.466 393 T N 1.642 116.252 114.554 0.094 0.000 3.288 393 T HA 0.384 4.734 4.350 -0.001 0.000 0.293 393 T C 0.085 174.801 174.700 0.027 0.000 1.008 393 T CA -0.319 61.815 62.100 0.056 0.000 0.929 393 T CB -0.284 68.636 68.868 0.087 0.000 1.152 393 T HN 0.280 nan 8.240 nan 0.000 0.517 394 L N 3.069 124.307 121.223 0.026 0.000 2.513 394 L HA 0.215 4.555 4.340 -0.001 0.000 0.272 394 L C 1.849 178.712 176.870 -0.011 0.000 1.187 394 L CA 0.090 54.926 54.840 -0.006 0.000 0.895 394 L CB 0.516 42.574 42.059 -0.002 0.000 1.147 394 L HN 0.452 nan 8.230 nan 0.000 0.483 395 T N -0.283 114.260 114.554 -0.019 0.000 3.022 395 T HA 0.218 4.568 4.350 -0.001 0.000 0.250 395 T C 0.802 175.504 174.700 0.004 0.000 1.060 395 T CA -0.148 61.944 62.100 -0.013 0.000 1.013 395 T CB 0.320 69.176 68.868 -0.020 0.000 0.982 395 T HN 0.525 nan 8.240 nan 0.000 0.508 396 R N 0.076 120.583 120.500 0.011 0.000 2.855 396 R HA 0.775 5.115 4.340 -0.001 0.000 0.266 396 R C -1.068 175.262 176.300 0.050 0.000 1.034 396 R CA -0.931 55.193 56.100 0.040 0.000 0.944 396 R CB 1.494 31.827 30.300 0.055 0.000 1.219 396 R HN 0.190 nan 8.270 nan 0.000 0.474 397 A N 1.283 124.154 122.820 0.085 0.000 2.409 397 A HA 0.318 4.638 4.320 -0.001 0.000 0.262 397 A C -0.989 176.681 177.584 0.144 0.000 1.113 397 A CA 0.091 52.162 52.037 0.056 0.000 0.790 397 A CB 0.003 19.067 19.000 0.106 0.000 1.046 397 A HN 0.509 nan 8.150 nan 0.000 0.496 398 F N 4.329 124.168 119.950 -0.186 0.000 2.303 398 F HA 0.539 5.066 4.527 -0.001 0.000 0.368 398 F C -1.253 174.365 175.800 -0.304 0.000 1.105 398 F CA -1.669 56.240 58.000 -0.151 0.000 1.153 398 F CB -0.156 38.758 39.000 -0.144 0.000 1.362 398 F HN 0.503 nan 8.300 nan 0.000 0.511 399 Y N 5.576 125.717 120.300 -0.265 0.000 2.323 399 Y HA 0.223 4.772 4.550 -0.001 0.000 0.331 399 Y C 0.946 176.418 175.900 -0.713 0.000 1.092 399 Y CA -0.761 56.929 58.100 -0.683 0.000 1.150 399 Y CB 1.265 39.060 38.460 -1.109 0.000 1.200 399 Y HN 0.363 nan 8.280 nan 0.000 0.472 400 L N 2.655 123.551 121.223 -0.546 0.000 2.313 400 L HA -0.018 4.322 4.340 -0.001 0.000 0.214 400 L C 0.377 177.266 176.870 0.032 0.000 1.119 400 L CA 0.755 55.419 54.840 -0.293 0.000 0.809 400 L CB -1.095 40.801 42.059 -0.272 0.000 0.933 400 L HN 0.771 nan 8.230 nan 0.000 0.449 401 F N -0.022 119.966 119.950 0.063 0.000 2.829 401 F HA -0.181 4.346 4.527 -0.001 0.000 0.237 401 F C -1.542 174.274 175.800 0.026 0.000 1.017 401 F CA -0.830 57.232 58.000 0.104 0.000 0.882 401 F CB -2.002 37.109 39.000 0.185 0.000 0.795 401 F HN 0.177 nan 8.300 nan 0.000 0.848 402 P HA 0.247 nan 4.420 nan 0.000 0.265 402 P C 1.102 178.321 177.300 -0.134 0.000 1.193 402 P CA 1.479 64.571 63.100 -0.013 0.000 0.765 402 P CB 1.276 32.955 31.700 -0.034 0.000 0.823 403 G N 1.621 110.337 108.800 -0.139 0.000 2.234 403 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.235 403 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.235 403 G C 0.027 174.761 174.900 -0.277 0.000 0.997 403 G CA 0.042 44.992 45.100 -0.251 0.000 0.623 403 G HN 0.730 nan 8.290 nan 0.000 0.514 404 H N 0.000 119.114 119.070 0.074 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.081 56.048 0.055 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