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 1sc3_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 -0.005 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 -0.978 119.588 120.570 -0.007 0.000 2.498 318 I HA 0.914 5.084 4.170 -0.001 0.000 0.301 318 I C -0.293 175.817 176.117 -0.012 0.000 0.984 318 I CA -0.771 60.524 61.300 -0.008 0.000 1.204 318 I CB 1.743 39.738 38.000 -0.008 0.000 1.362 318 I HN 0.499 nan 8.210 nan 0.000 0.471 319 K N 3.403 123.795 120.400 -0.014 0.000 2.435 319 K HA 0.513 4.833 4.320 -0.001 0.000 0.251 319 K C -1.192 175.391 176.600 -0.029 0.000 0.954 319 K CA -0.784 55.490 56.287 -0.021 0.000 0.820 319 K CB 2.295 34.785 32.500 -0.018 0.000 1.292 319 K HN 0.499 nan 8.250 nan 0.000 0.436 320 K N 1.050 121.424 120.400 -0.044 0.000 2.218 320 K HA 0.639 4.959 4.320 -0.001 0.000 0.276 320 K C -0.936 175.611 176.600 -0.087 0.000 1.022 320 K CA -0.519 55.729 56.287 -0.066 0.000 0.946 320 K CB 1.474 33.923 32.500 -0.085 0.000 1.000 320 K HN 0.600 nan 8.250 nan 0.000 0.468 321 A N 2.597 125.366 122.820 -0.086 0.000 2.435 321 A HA 0.350 4.669 4.320 -0.001 0.000 0.304 321 A C -1.020 176.512 177.584 -0.087 0.000 1.064 321 A CA -0.852 51.138 52.037 -0.078 0.000 0.727 321 A CB 0.640 19.633 19.000 -0.012 0.000 1.284 321 A HN 0.723 nan 8.150 nan 0.000 0.415 322 H N 1.880 120.959 119.070 0.015 0.000 3.034 322 H HA 0.025 4.581 4.556 -0.001 0.000 0.324 322 H C 1.244 176.593 175.328 0.036 0.000 1.015 322 H CA 1.028 57.091 56.048 0.025 0.000 1.429 322 H CB 1.194 30.972 29.762 0.028 0.000 1.429 322 H HN 0.704 nan 8.280 nan 0.000 0.585 323 I N 1.582 122.243 120.570 0.153 0.000 2.315 323 I HA -0.133 4.037 4.170 -0.001 0.000 0.248 323 I C 0.666 176.878 176.117 0.158 0.000 1.117 323 I CA 1.289 62.659 61.300 0.117 0.000 1.404 323 I CB 0.285 38.334 38.000 0.083 0.000 1.071 323 I HN 0.559 nan 8.210 nan 0.000 0.419 324 E N 1.514 121.823 120.200 0.182 0.000 2.255 324 E HA 0.358 4.708 4.350 -0.001 0.000 0.256 324 E C -0.968 175.756 176.600 0.206 0.000 0.887 324 E CA -0.611 55.933 56.400 0.240 0.000 0.782 324 E CB 0.946 30.740 29.700 0.157 0.000 1.214 324 E HN 0.075 nan 8.360 nan 0.000 0.417 325 K N 3.196 123.723 120.400 0.212 0.000 2.575 325 K HA 0.182 4.501 4.320 -0.001 0.000 0.279 325 K C -1.250 175.326 176.600 -0.040 0.000 0.969 325 K CA -0.403 55.927 56.287 0.073 0.000 0.868 325 K CB 1.166 33.675 32.500 0.014 0.000 1.457 325 K HN 0.538 nan 8.250 nan 0.000 0.426 326 D N 1.013 121.379 120.400 -0.057 0.000 2.870 326 D HA -0.206 4.434 4.640 -0.001 0.000 0.228 326 D C -0.742 175.426 176.300 -0.219 0.000 1.147 326 D CA 1.071 54.981 54.000 -0.149 0.000 0.757 326 D CB -1.304 39.368 40.800 -0.214 0.000 1.091 326 D HN 0.155 nan 8.370 nan 0.000 0.429 327 F N 0.343 120.283 119.950 -0.017 0.000 2.425 327 F HA 0.670 5.196 4.527 -0.001 0.000 0.331 327 F C 0.634 176.456 175.800 0.037 0.000 1.085 327 F CA -0.813 57.194 58.000 0.012 0.000 1.028 327 F CB 1.633 40.644 39.000 0.018 0.000 1.177 327 F HN -0.049 nan 8.300 nan 0.000 0.487 328 I N 2.067 122.829 120.570 0.319 0.000 2.610 328 I HA 0.698 4.868 4.170 -0.001 0.000 0.289 328 I C -1.522 174.779 176.117 0.307 0.000 1.163 328 I CA -0.394 61.070 61.300 0.273 0.000 1.044 328 I CB 1.310 39.460 38.000 0.249 0.000 1.251 328 I HN 0.636 nan 8.210 nan 0.000 0.424 329 A N 6.580 129.542 122.820 0.237 0.000 2.337 329 A HA 0.788 5.108 4.320 -0.001 0.000 0.329 329 A C -1.617 176.113 177.584 0.242 0.000 1.146 329 A CA -0.352 51.810 52.037 0.207 0.000 0.800 329 A CB 1.132 20.197 19.000 0.109 0.000 1.220 329 A HN 0.574 nan 8.150 nan 0.000 0.472 330 F N 2.344 122.275 119.950 -0.032 0.000 2.553 330 F HA 0.504 5.031 4.527 -0.001 0.000 0.335 330 F C -0.542 175.159 175.800 -0.165 0.000 1.148 330 F CA -1.572 56.331 58.000 -0.162 0.000 0.963 330 F CB 0.957 39.641 39.000 -0.528 0.000 1.217 330 F HN 0.613 nan 8.300 nan 0.000 0.441 331 C N 2.917 122.077 119.300 -0.233 0.000 2.365 331 C HA 0.396 4.856 4.460 -0.001 0.000 0.349 331 C C 1.794 176.100 174.990 -1.141 0.000 1.191 331 C CA -0.022 58.673 59.018 -0.537 0.000 2.114 331 C CB 1.431 28.992 27.740 -0.298 0.000 2.367 331 C HN 0.884 nan 8.230 nan 0.000 0.530 332 S N 0.898 115.829 115.700 -1.282 0.000 2.453 332 S HA 0.011 4.481 4.470 -0.001 0.000 0.231 332 S C 0.563 174.634 174.600 -0.882 0.000 1.005 332 S CA 0.688 57.937 58.200 -1.584 0.000 0.949 332 S CB -0.349 62.268 63.200 -0.972 0.000 0.774 332 S HN 0.994 nan 8.310 nan 0.000 0.510 333 S N 0.414 115.762 115.700 -0.587 0.000 2.705 333 S HA 0.612 5.082 4.470 -0.001 0.000 0.280 333 S C -0.479 173.960 174.600 -0.268 0.000 1.174 333 S CA -0.624 57.345 58.200 -0.385 0.000 0.823 333 S CB 0.915 63.928 63.200 -0.311 0.000 1.162 333 S HN 0.393 nan 8.310 nan 0.000 0.487 334 T N -0.409 114.034 114.554 -0.184 0.000 2.882 334 T HA 0.598 4.948 4.350 -0.001 0.000 0.287 334 T C -2.879 171.750 174.700 -0.119 0.000 1.014 334 T CA -1.517 60.509 62.100 -0.124 0.000 1.049 334 T CB -0.272 68.548 68.868 -0.081 0.000 1.001 334 T HN 0.431 nan 8.240 nan 0.000 0.525 335 P HA 0.150 nan 4.420 nan 0.000 0.265 335 P C 0.260 177.512 177.300 -0.080 0.000 1.187 335 P CA 0.549 63.597 63.100 -0.086 0.000 0.766 335 P CB 0.135 31.796 31.700 -0.065 0.000 0.820 336 D N -0.743 119.607 120.400 -0.084 0.000 2.603 336 D HA -0.147 4.492 4.640 -0.001 0.000 0.180 336 D C -0.313 175.931 176.300 -0.093 0.000 0.972 336 D CA 1.225 55.179 54.000 -0.077 0.000 1.022 336 D CB -1.570 39.196 40.800 -0.057 0.000 1.079 336 D HN 0.531 nan 8.370 nan 0.000 0.455 337 N N -0.054 118.577 118.700 -0.115 0.000 2.384 337 N HA 0.481 5.220 4.740 -0.001 0.000 0.301 337 N C 0.053 175.441 175.510 -0.202 0.000 1.133 337 N CA -0.700 52.270 53.050 -0.132 0.000 0.853 337 N CB 2.441 40.866 38.487 -0.104 0.000 1.241 337 N HN -0.012 nan 8.380 nan 0.000 0.502 338 V N -0.746 119.012 119.914 -0.260 0.000 3.096 338 V HA 0.410 4.529 4.120 -0.001 0.000 0.306 338 V C 0.061 175.854 176.094 -0.501 0.000 1.088 338 V CA -0.098 61.935 62.300 -0.444 0.000 1.129 338 V CB 1.132 32.534 31.823 -0.702 0.000 1.014 338 V HN 0.537 nan 8.190 nan 0.000 0.486 339 S N 2.429 117.804 115.700 -0.542 0.000 2.521 339 S HA 0.608 5.078 4.470 -0.001 0.000 0.295 339 S C -1.056 173.295 174.600 -0.415 0.000 1.098 339 S CA -0.415 57.536 58.200 -0.415 0.000 0.999 339 S CB 1.168 64.192 63.200 -0.294 0.000 1.034 339 S HN 0.775 nan 8.310 nan 0.000 0.483 340 W N 2.164 123.457 121.300 -0.013 0.000 2.449 340 W HA 0.691 5.351 4.660 -0.000 0.000 0.331 340 W C 0.582 177.140 176.519 0.064 0.000 1.119 340 W CA -0.715 56.651 57.345 0.034 0.000 1.240 340 W CB 0.765 30.264 29.460 0.066 0.000 1.251 340 W HN 0.392 nan 8.180 nan 0.000 0.576 341 R N 2.179 122.882 120.500 0.337 0.000 2.604 341 R HA 0.217 4.557 4.340 -0.001 0.000 0.281 341 R C -1.371 175.071 176.300 0.237 0.000 1.020 341 R CA -0.727 55.513 56.100 0.233 0.000 0.899 341 R CB 1.454 31.833 30.300 0.131 0.000 1.205 341 R HN 0.631 nan 8.270 nan 0.000 0.450 342 H N 5.470 124.615 119.070 0.124 0.000 2.458 342 H HA 0.259 4.815 4.556 -0.001 0.000 0.330 342 H C -1.707 173.661 175.328 0.066 0.000 1.111 342 H CA -1.980 54.121 56.048 0.089 0.000 1.245 342 H CB 2.251 32.054 29.762 0.067 0.000 1.456 342 H HN 0.465 nan 8.280 nan 0.000 0.488 343 P HA -0.136 nan 4.420 nan 0.000 0.219 343 P C 1.002 178.339 177.300 0.062 0.000 1.146 343 P CA 1.606 64.666 63.100 -0.067 0.000 0.808 343 P CB 0.336 31.944 31.700 -0.154 0.000 0.779 344 T N -6.245 108.444 114.554 0.225 0.000 2.964 344 T HA 0.214 4.563 4.350 -0.001 0.000 0.249 344 T C 1.661 176.479 174.700 0.197 0.000 1.000 344 T CA -0.052 62.171 62.100 0.206 0.000 0.992 344 T CB -0.350 68.629 68.868 0.185 0.000 1.087 344 T HN -0.168 nan 8.240 nan 0.000 0.489 345 M N 1.476 121.252 119.600 0.292 0.000 2.509 345 M HA 0.341 4.820 4.480 -0.001 0.000 0.250 345 M C 1.535 177.899 176.300 0.106 0.000 1.132 345 M CA 0.824 56.175 55.300 0.084 0.000 1.080 345 M CB -0.854 31.659 32.600 -0.144 0.000 1.408 345 M HN 0.641 nan 8.290 nan 0.000 0.484 346 G N 0.498 109.393 108.800 0.158 0.000 2.681 346 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.220 346 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.220 346 G C -0.562 174.429 174.900 0.152 0.000 1.353 346 G CA -0.519 44.657 45.100 0.126 0.000 0.872 346 G HN 0.341 nan 8.290 nan 0.000 0.557 347 S N -0.633 115.147 115.700 0.133 0.000 2.505 347 S HA 0.324 4.794 4.470 -0.001 0.000 0.276 347 S C 1.492 176.204 174.600 0.187 0.000 1.274 347 S CA 0.195 58.493 58.200 0.165 0.000 1.053 347 S CB 1.637 64.925 63.200 0.146 0.000 0.919 347 S HN 1.619 nan 8.310 nan 0.000 0.490 348 V N 4.463 124.529 119.914 0.253 0.000 2.407 348 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 348 V C 1.615 177.940 176.094 0.384 0.000 1.055 348 V CA 1.936 64.411 62.300 0.292 0.000 1.049 348 V CB -0.657 31.382 31.823 0.360 0.000 0.662 348 V HN 0.908 nan 8.190 nan 0.000 0.455 349 F N 0.486 120.568 119.950 0.221 0.000 2.102 349 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 349 F C 2.063 177.906 175.800 0.071 0.000 1.105 349 F CA 2.047 60.116 58.000 0.116 0.000 1.239 349 F CB -0.333 38.572 39.000 -0.158 0.000 0.991 349 F HN 0.129 nan 8.300 nan 0.000 0.474 350 I N 0.980 121.497 120.570 -0.089 0.000 2.142 350 I HA -0.199 3.970 4.170 -0.001 0.000 0.240 350 I C 2.862 178.919 176.117 -0.100 0.000 1.078 350 I CA 1.603 62.795 61.300 -0.180 0.000 1.343 350 I CB -2.269 35.725 38.000 -0.009 0.000 1.046 350 I HN 0.316 nan 8.210 nan 0.000 0.405 351 G N 0.375 109.177 108.800 0.003 0.000 2.440 351 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 351 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 351 G C 1.910 176.833 174.900 0.038 0.000 1.154 351 G CA 0.929 46.044 45.100 0.025 0.000 0.767 351 G HN 0.226 nan 8.290 nan 0.000 0.552 352 R N -0.298 120.240 120.500 0.063 0.000 2.092 352 R HA 0.082 4.422 4.340 -0.001 0.000 0.231 352 R C 2.406 178.803 176.300 0.163 0.000 1.119 352 R CA 0.906 57.086 56.100 0.133 0.000 0.970 352 R CB -0.722 29.663 30.300 0.142 0.000 0.864 352 R HN 0.363 nan 8.270 nan 0.000 0.440 353 L N 0.175 121.364 121.223 -0.056 0.000 2.017 353 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 353 L C 1.880 178.798 176.870 0.079 0.000 1.073 353 L CA 1.721 56.526 54.840 -0.059 0.000 0.745 353 L CB -0.376 41.447 42.059 -0.393 0.000 0.894 353 L HN 0.245 nan 8.230 nan 0.000 0.432 354 I N -0.468 120.120 120.570 0.030 0.000 2.163 354 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 354 I C 2.422 178.583 176.117 0.073 0.000 1.085 354 I CA 1.614 62.943 61.300 0.049 0.000 1.347 354 I CB -0.422 37.591 38.000 0.021 0.000 1.044 354 I HN 0.329 nan 8.210 nan 0.000 0.408 355 E N -0.160 120.090 120.200 0.084 0.000 2.058 355 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 355 E C 2.154 178.769 176.600 0.026 0.000 0.997 355 E CA 1.638 58.060 56.400 0.037 0.000 0.801 355 E CB -0.147 29.569 29.700 0.028 0.000 0.746 355 E HN 0.564 nan 8.360 nan 0.000 0.450 356 H N -0.780 118.357 119.070 0.112 0.000 2.395 356 H HA -0.006 4.550 4.556 -0.001 0.000 0.299 356 H C 1.907 177.360 175.328 0.208 0.000 1.070 356 H CA 1.108 57.303 56.048 0.244 0.000 1.356 356 H CB 0.127 30.075 29.762 0.311 0.000 1.401 356 H HN 0.088 nan 8.280 nan 0.000 0.524 357 M N 0.233 119.982 119.600 0.248 0.000 2.132 357 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 357 M C 1.938 178.274 176.300 0.060 0.000 1.065 357 M CA 1.477 56.865 55.300 0.148 0.000 1.122 357 M CB -0.734 31.942 32.600 0.126 0.000 1.365 357 M HN 0.398 nan 8.290 nan 0.000 0.411 358 Q N -0.333 119.481 119.800 0.023 0.000 2.084 358 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 358 Q C 1.980 177.921 176.000 -0.098 0.000 0.978 358 Q CA 1.796 57.581 55.803 -0.031 0.000 0.844 358 Q CB -0.085 28.631 28.738 -0.037 0.000 0.898 358 Q HN 0.510 nan 8.270 nan 0.000 0.426 359 E N -0.570 119.512 120.200 -0.195 0.000 2.122 359 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 359 E C 0.672 176.994 176.600 -0.464 0.000 0.977 359 E CA 0.984 57.118 56.400 -0.444 0.000 0.820 359 E CB 0.184 29.409 29.700 -0.792 0.000 0.770 359 E HN 0.356 nan 8.360 nan 0.000 0.462 360 Y N -1.037 119.257 120.300 -0.010 0.000 2.481 360 Y HA 0.485 5.035 4.550 -0.001 0.000 0.247 360 Y C 1.648 177.525 175.900 -0.040 0.000 1.151 360 Y CA 0.137 58.229 58.100 -0.013 0.000 1.238 360 Y CB 0.200 38.667 38.460 0.012 0.000 1.179 360 Y HN 0.146 nan 8.280 nan 0.000 0.524 361 A N 0.028 122.884 122.820 0.060 0.000 1.972 361 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 361 A C 2.190 179.759 177.584 -0.024 0.000 1.169 361 A CA 1.830 53.854 52.037 -0.022 0.000 0.635 361 A CB -1.364 17.616 19.000 -0.034 0.000 0.810 361 A HN 0.682 nan 8.150 nan 0.000 0.446 362 C N -1.047 118.261 119.300 0.013 0.000 2.432 362 C HA 0.077 4.537 4.460 -0.001 0.000 0.280 362 C C 2.599 177.611 174.990 0.036 0.000 1.353 362 C CA 1.103 60.138 59.018 0.027 0.000 1.766 362 C CB -1.163 26.595 27.740 0.030 0.000 1.924 362 C HN 0.700 nan 8.230 nan 0.000 0.509 363 S N -1.802 113.942 115.700 0.074 0.000 2.593 363 S HA 0.312 4.782 4.470 -0.001 0.000 0.235 363 S C 0.261 174.966 174.600 0.176 0.000 1.059 363 S CA 0.022 58.284 58.200 0.104 0.000 0.953 363 S CB -0.461 62.805 63.200 0.110 0.000 0.897 363 S HN 0.654 nan 8.310 nan 0.000 0.507 364 C N 3.289 122.656 119.300 0.111 0.000 2.561 364 C HA 0.738 5.198 4.460 -0.001 0.000 0.319 364 C C -0.092 174.673 174.990 -0.375 0.000 1.198 364 C CA -1.276 57.718 59.018 -0.040 0.000 1.665 364 C CB 1.145 28.835 27.740 -0.083 0.000 2.258 364 C HN 0.729 nan 8.230 nan 0.000 0.493 365 D N 0.538 120.448 120.400 -0.816 0.000 2.358 365 D HA 0.262 4.901 4.640 -0.001 0.000 0.244 365 D C 1.220 177.128 176.300 -0.652 0.000 1.163 365 D CA -0.507 52.860 54.000 -1.054 0.000 0.945 365 D CB 0.670 40.755 40.800 -1.192 0.000 1.152 365 D HN 0.391 nan 8.370 nan 0.000 0.451 366 V N -1.401 118.115 119.914 -0.664 0.000 2.392 366 V HA -0.244 3.875 4.120 -0.001 0.000 0.249 366 V C 1.853 177.352 176.094 -0.992 0.000 1.059 366 V CA 1.669 63.479 62.300 -0.816 0.000 1.051 366 V CB -1.059 30.317 31.823 -0.744 0.000 0.658 366 V HN 0.620 nan 8.190 nan 0.000 0.455 367 E N 0.342 120.173 120.200 -0.614 0.000 2.077 367 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 367 E C 2.321 178.727 176.600 -0.323 0.000 0.989 367 E CA 1.803 57.953 56.400 -0.417 0.000 0.800 367 E CB -0.148 29.411 29.700 -0.235 0.000 0.746 367 E HN 0.784 nan 8.360 nan 0.000 0.452 368 E N 0.403 120.411 120.200 -0.321 0.000 2.072 368 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 368 E C 2.172 178.647 176.600 -0.208 0.000 0.985 368 E CA 0.743 57.001 56.400 -0.236 0.000 0.801 368 E CB -0.054 29.504 29.700 -0.237 0.000 0.750 368 E HN 0.262 nan 8.360 nan 0.000 0.452 369 I N 0.610 121.034 120.570 -0.244 0.000 2.226 369 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 369 I C 2.010 178.182 176.117 0.093 0.000 1.100 369 I CA 0.856 62.110 61.300 -0.077 0.000 1.374 369 I CB -0.239 37.729 38.000 -0.053 0.000 1.057 369 I HN 0.053 nan 8.210 nan 0.000 0.413 370 F N 0.940 120.759 119.950 -0.219 0.000 2.171 370 F HA -0.152 4.374 4.527 -0.001 0.000 0.300 370 F C 2.655 178.318 175.800 -0.228 0.000 1.090 370 F CA 1.149 58.879 58.000 -0.451 0.000 1.293 370 F CB -1.212 37.177 39.000 -1.019 0.000 1.013 370 F HN 0.054 nan 8.300 nan 0.000 0.486 371 R N 0.952 121.464 120.500 0.019 0.000 2.081 371 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 371 R C 2.146 178.506 176.300 0.101 0.000 1.131 371 R CA 1.499 57.627 56.100 0.046 0.000 0.960 371 R CB -0.139 30.151 30.300 -0.017 0.000 0.856 371 R HN 0.211 nan 8.270 nan 0.000 0.436 372 K N -0.173 120.250 120.400 0.038 0.000 2.057 372 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 372 K C 2.039 178.677 176.600 0.063 0.000 1.049 372 K CA 1.507 57.833 56.287 0.064 0.000 0.931 372 K CB -0.065 32.419 32.500 -0.026 0.000 0.714 372 K HN 0.049 nan 8.250 nan 0.000 0.440 373 V N 1.567 121.449 119.914 -0.053 0.000 2.295 373 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 373 V C 2.262 178.552 176.094 0.327 0.000 1.049 373 V CA 1.692 63.942 62.300 -0.083 0.000 1.024 373 V CB -0.498 31.480 31.823 0.257 0.000 0.648 373 V HN 0.304 nan 8.190 nan 0.000 0.447 374 R N -0.942 119.798 120.500 0.399 0.000 2.091 374 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 374 R C 2.272 178.776 176.300 0.341 0.000 1.136 374 R CA 2.111 58.443 56.100 0.386 0.000 0.959 374 R CB -0.636 29.843 30.300 0.299 0.000 0.856 374 R HN 0.539 nan 8.270 nan 0.000 0.437 375 F N 1.946 121.990 119.950 0.157 0.000 2.171 375 F HA -0.240 4.286 4.527 -0.001 0.000 0.300 375 F C 2.565 178.437 175.800 0.119 0.000 1.090 375 F CA 1.763 59.834 58.000 0.118 0.000 1.293 375 F CB -0.221 38.824 39.000 0.076 0.000 1.013 375 F HN 0.017 nan 8.300 nan 0.000 0.486 376 S N -0.672 115.140 115.700 0.187 0.000 2.442 376 S HA -0.215 4.255 4.470 -0.001 0.000 0.236 376 S C 1.623 176.106 174.600 -0.195 0.000 1.007 376 S CA 1.056 59.262 58.200 0.010 0.000 0.965 376 S CB -1.219 62.024 63.200 0.072 0.000 0.773 376 S HN 0.364 nan 8.310 nan 0.000 0.504 377 F N 1.549 121.492 119.950 -0.013 0.000 2.727 377 F HA 0.383 4.910 4.527 -0.001 0.000 0.302 377 F C 2.132 177.890 175.800 -0.070 0.000 1.097 377 F CA -0.145 57.848 58.000 -0.013 0.000 1.330 377 F CB -0.154 38.870 39.000 0.039 0.000 1.084 377 F HN 0.258 nan 8.300 nan 0.000 0.578 378 E N 0.312 120.489 120.200 -0.038 0.000 2.070 378 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 378 E C 0.629 177.184 176.600 -0.074 0.000 1.004 378 E CA 1.042 57.375 56.400 -0.111 0.000 0.805 378 E CB 0.064 29.545 29.700 -0.365 0.000 0.744 378 E HN 0.133 nan 8.360 nan 0.000 0.451 379 Q N 1.796 121.533 119.800 -0.105 0.000 2.337 379 Q HA 0.224 4.564 4.340 -0.001 0.000 0.255 379 Q C -2.209 173.781 176.000 -0.018 0.000 0.997 379 Q CA -1.706 54.060 55.803 -0.063 0.000 0.925 379 Q CB 1.000 29.689 28.738 -0.081 0.000 1.212 379 Q HN 0.212 nan 8.270 nan 0.000 0.436 380 P HA 0.135 nan 4.420 nan 0.000 0.285 380 P C -0.695 176.604 177.300 -0.002 0.000 1.259 380 P CA -0.319 62.796 63.100 0.025 0.000 0.794 380 P CB 0.923 32.642 31.700 0.033 0.000 0.940 381 D N 0.074 120.465 120.400 -0.014 0.000 2.577 381 D HA 0.367 5.007 4.640 -0.001 0.000 0.248 381 D C 1.615 177.870 176.300 -0.075 0.000 1.181 381 D CA -0.772 53.198 54.000 -0.050 0.000 1.083 381 D CB -0.411 40.346 40.800 -0.071 0.000 1.198 381 D HN 0.210 nan 8.370 nan 0.000 0.626 382 G N -1.360 107.366 108.800 -0.123 0.000 2.422 382 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.218 382 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.218 382 G C 0.491 175.203 174.900 -0.313 0.000 1.140 382 G CA 0.171 45.173 45.100 -0.164 0.000 0.775 382 G HN 0.256 nan 8.290 nan 0.000 0.545 383 R N 0.671 120.890 120.500 -0.469 0.000 2.396 383 R HA 0.554 4.894 4.340 -0.001 0.000 0.292 383 R C -0.619 175.456 176.300 -0.376 0.000 1.240 383 R CA -0.333 55.161 56.100 -1.011 0.000 1.270 383 R CB 1.372 30.747 30.300 -1.541 0.000 1.108 383 R HN 0.177 nan 8.270 nan 0.000 0.573 384 A N 2.827 125.691 122.820 0.072 0.000 2.303 384 A HA 0.489 4.809 4.320 -0.001 0.000 0.317 384 A C -0.219 177.574 177.584 0.347 0.000 1.149 384 A CA -0.462 51.701 52.037 0.210 0.000 0.822 384 A CB 0.949 20.030 19.000 0.136 0.000 1.131 384 A HN 0.701 nan 8.150 nan 0.000 0.493 385 Q N 0.475 120.403 119.800 0.213 0.000 2.527 385 Q HA 0.634 4.974 4.340 -0.001 0.000 0.280 385 Q C -1.789 174.116 176.000 -0.159 0.000 0.977 385 Q CA -0.910 54.896 55.803 0.006 0.000 0.837 385 Q CB 1.440 30.138 28.738 -0.067 0.000 1.454 385 Q HN 0.591 nan 8.270 nan 0.000 0.387 386 M N 2.114 121.592 119.600 -0.204 0.000 2.022 386 M HA 0.483 4.963 4.480 -0.001 0.000 0.298 386 M C -2.783 173.362 176.300 -0.258 0.000 0.909 386 M CA -2.031 53.161 55.300 -0.181 0.000 0.914 386 M CB 1.552 34.123 32.600 -0.048 0.000 1.486 386 M HN 0.396 nan 8.290 nan 0.000 0.415 387 P HA 0.200 nan 4.420 nan 0.000 0.267 387 P C -1.015 176.265 177.300 -0.034 0.000 1.200 387 P CA 0.187 63.044 63.100 -0.406 0.000 0.772 387 P CB 0.499 31.946 31.700 -0.422 0.000 0.855 388 T N 1.799 116.334 114.554 -0.032 0.000 2.848 388 T HA 0.343 4.693 4.350 -0.001 0.000 0.285 388 T C -0.355 174.499 174.700 0.257 0.000 0.995 388 T CA -0.499 61.663 62.100 0.105 0.000 0.970 388 T CB 0.834 69.691 68.868 -0.019 0.000 0.976 388 T HN 0.134 nan 8.240 nan 0.000 0.441 389 T N 4.382 119.072 114.554 0.226 0.000 2.817 389 T HA 0.369 4.719 4.350 -0.001 0.000 0.293 389 T C -0.104 174.657 174.700 0.102 0.000 0.964 389 T CA -0.595 61.604 62.100 0.165 0.000 1.085 389 T CB 0.541 69.442 68.868 0.056 0.000 0.921 389 T HN 0.457 nan 8.240 nan 0.000 0.502 390 E N 1.882 122.142 120.200 0.099 0.000 2.288 390 E HA 0.335 4.684 4.350 -0.001 0.000 0.268 390 E C -0.212 176.418 176.600 0.049 0.000 0.885 390 E CA -1.010 55.421 56.400 0.052 0.000 0.767 390 E CB 1.734 31.448 29.700 0.023 0.000 1.220 390 E HN 0.528 nan 8.360 nan 0.000 0.427 391 R N 0.772 121.284 120.500 0.020 0.000 3.092 391 R HA -0.161 4.178 4.340 -0.001 0.000 0.245 391 R C -0.939 175.390 176.300 0.049 0.000 0.881 391 R CA 0.049 56.153 56.100 0.007 0.000 0.614 391 R CB -1.385 28.888 30.300 -0.046 0.000 1.128 391 R HN 0.246 nan 8.270 nan 0.000 0.483 392 V N 1.768 121.716 119.914 0.057 0.000 2.432 392 V HA 0.167 4.287 4.120 -0.001 0.000 0.271 392 V C 1.348 177.478 176.094 0.062 0.000 1.046 392 V CA 0.590 62.936 62.300 0.077 0.000 0.945 392 V CB 1.534 33.390 31.823 0.056 0.000 0.992 392 V HN 0.546 nan 8.190 nan 0.000 0.471 393 T N 1.722 116.331 114.554 0.091 0.000 3.288 393 T HA 0.390 4.739 4.350 -0.001 0.000 0.293 393 T C 0.064 174.774 174.700 0.018 0.000 1.008 393 T CA -0.329 61.801 62.100 0.050 0.000 0.929 393 T CB -0.299 68.616 68.868 0.079 0.000 1.152 393 T HN 0.290 nan 8.240 nan 0.000 0.517 394 L N 3.084 124.318 121.223 0.018 0.000 2.534 394 L HA 0.210 4.550 4.340 -0.001 0.000 0.271 394 L C 1.864 178.721 176.870 -0.021 0.000 1.178 394 L CA 0.010 54.842 54.840 -0.014 0.000 0.907 394 L CB 0.513 42.567 42.059 -0.008 0.000 1.164 394 L HN 0.449 nan 8.230 nan 0.000 0.482 395 T N -0.255 114.282 114.554 -0.029 0.000 3.044 395 T HA 0.192 4.541 4.350 -0.001 0.000 0.250 395 T C 0.846 175.542 174.700 -0.006 0.000 1.081 395 T CA -0.070 62.017 62.100 -0.023 0.000 1.040 395 T CB 0.298 69.148 68.868 -0.029 0.000 0.962 395 T HN 0.504 nan 8.240 nan 0.000 0.506 396 R N -0.693 119.807 120.500 -0.001 0.000 2.905 396 R HA 0.666 5.005 4.340 -0.001 0.000 0.260 396 R C -1.010 175.307 176.300 0.027 0.000 1.086 396 R CA -0.931 55.185 56.100 0.026 0.000 0.978 396 R CB 1.126 31.453 30.300 0.045 0.000 1.215 396 R HN 0.110 nan 8.270 nan 0.000 0.480 397 C N 1.647 120.978 119.300 0.053 0.000 2.585 397 C HA 0.230 4.690 4.460 -0.001 0.000 0.406 397 C C -0.222 174.811 174.990 0.072 0.000 1.312 397 C CA -0.311 58.701 59.018 -0.010 0.000 1.924 397 C CB -0.915 26.831 27.740 0.011 0.000 2.578 397 C HN 0.483 nan 8.230 nan 0.000 0.580 398 F N 4.852 124.659 119.950 -0.239 0.000 2.334 398 F HA 0.446 4.973 4.527 -0.001 0.000 0.365 398 F C -0.554 175.044 175.800 -0.337 0.000 1.124 398 F CA -1.440 56.448 58.000 -0.186 0.000 1.166 398 F CB -0.407 38.499 39.000 -0.157 0.000 1.355 398 F HN 0.586 nan 8.300 nan 0.000 0.532 399 Y N 5.731 125.876 120.300 -0.259 0.000 2.320 399 Y HA 0.208 4.757 4.550 -0.001 0.000 0.334 399 Y C 0.922 176.383 175.900 -0.733 0.000 1.055 399 Y CA -0.733 56.953 58.100 -0.691 0.000 1.143 399 Y CB 1.265 39.056 38.460 -1.115 0.000 1.193 399 Y HN 0.372 nan 8.280 nan 0.000 0.477 400 L N 2.997 123.879 121.223 -0.567 0.000 2.313 400 L HA -0.007 4.332 4.340 -0.001 0.000 0.214 400 L C 0.331 177.205 176.870 0.007 0.000 1.119 400 L CA 0.715 55.361 54.840 -0.323 0.000 0.809 400 L CB -1.180 40.705 42.059 -0.291 0.000 0.933 400 L HN 0.746 nan 8.230 nan 0.000 0.449 401 F N 0.258 120.227 119.950 0.032 0.000 2.738 401 F HA -0.184 4.342 4.527 -0.001 0.000 0.232 401 F C -1.563 174.310 175.800 0.121 0.000 1.025 401 F CA -0.811 57.219 58.000 0.050 0.000 0.895 401 F CB -1.923 37.077 39.000 -0.000 0.000 0.839 401 F HN 0.179 nan 8.300 nan 0.000 0.850 402 P HA 0.258 nan 4.420 nan 0.000 0.263 402 P C 1.073 178.483 177.300 0.184 0.000 1.195 402 P CA 1.508 64.698 63.100 0.149 0.000 0.762 402 P CB 1.244 32.989 31.700 0.075 0.000 0.799 403 G N 1.956 110.828 108.800 0.120 0.000 2.232 403 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.226 403 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.226 403 G C 0.048 174.877 174.900 -0.120 0.000 0.996 403 G CA -0.151 44.955 45.100 0.010 0.000 0.626 403 G HN 0.648 nan 8.290 nan 0.000 0.509 404 H N 0.000 119.117 119.070 0.078 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.079 56.048 0.052 0.000 1.023 404 H CB 0.000 29.779 29.762 0.027 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496