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 1dgw_1_Y DATA FIRST_RESID 332 DATA SEQUENCE QLRRYAATLS EGDIIVIPSS FPVALKAASD LNMVGIGVNA ENNERNFLAG DATA SEQUENCE HKENVIRQIP RQVSDLTFPG SGEEVEELLE NQKESYFVDG QP 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 332 Q HA 0.000 nan 4.340 nan 0.000 0.214 332 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 332 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 332 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 333 L N 2.099 123.284 121.223 -0.064 0.000 2.360 333 L HA 0.771 5.107 4.340 -0.007 0.000 0.271 333 L C -0.968 175.829 176.870 -0.121 0.000 1.057 333 L CA 0.143 54.928 54.840 -0.091 0.000 0.803 333 L CB 1.464 43.474 42.059 -0.082 0.000 1.207 333 L HN 0.689 nan 8.230 nan 0.000 0.445 334 R N 2.690 123.079 120.500 -0.184 0.000 2.604 334 R HA 0.508 4.844 4.340 -0.007 0.000 0.270 334 R C -1.631 174.366 176.300 -0.505 0.000 1.052 334 R CA -0.616 55.279 56.100 -0.340 0.000 0.902 334 R CB 1.177 31.239 30.300 -0.395 0.000 1.233 334 R HN 0.667 nan 8.270 nan 0.000 0.455 335 R N 3.604 123.797 120.500 -0.512 0.000 2.387 335 R HA 0.363 4.699 4.340 -0.007 0.000 0.314 335 R C -1.210 174.794 176.300 -0.492 0.000 0.958 335 R CA -0.558 55.309 56.100 -0.388 0.000 0.846 335 R CB 0.900 31.098 30.300 -0.170 0.000 1.147 335 R HN 0.674 nan 8.270 nan 0.000 0.447 336 Y N 2.306 122.626 120.300 0.034 0.000 2.587 336 Y HA 0.447 4.994 4.550 -0.005 0.000 0.328 336 Y C 0.293 176.215 175.900 0.037 0.000 0.980 336 Y CA -0.598 57.525 58.100 0.040 0.000 1.272 336 Y CB 1.627 40.121 38.460 0.057 0.000 1.094 336 Y HN 0.549 nan 8.280 nan 0.000 0.503 337 A N 2.291 125.180 122.820 0.115 0.000 2.325 337 A HA 1.002 5.318 4.320 -0.007 0.000 0.333 337 A C -0.438 177.195 177.584 0.081 0.000 1.155 337 A CA -0.078 52.010 52.037 0.086 0.000 0.814 337 A CB 1.067 20.095 19.000 0.046 0.000 1.206 337 A HN 0.978 nan 8.150 nan 0.000 0.482 338 A N 0.410 123.271 122.820 0.069 0.000 2.550 338 A HA 0.627 4.943 4.320 -0.007 0.000 0.295 338 A C -0.605 177.008 177.584 0.048 0.000 1.001 338 A CA -0.377 51.694 52.037 0.056 0.000 0.660 338 A CB 0.190 19.227 19.000 0.061 0.000 1.308 338 A HN 1.079 nan 8.150 nan 0.000 0.426 339 T N 2.223 116.800 114.554 0.039 0.000 2.758 339 T HA 0.609 4.955 4.350 -0.007 0.000 0.285 339 T C -0.151 174.566 174.700 0.029 0.000 0.981 339 T CA -0.258 61.862 62.100 0.033 0.000 0.965 339 T CB 0.366 69.251 68.868 0.028 0.000 0.927 339 T HN 0.521 nan 8.240 nan 0.000 0.448 340 L N 2.064 123.304 121.223 0.028 0.000 2.334 340 L HA 0.687 5.023 4.340 -0.007 0.000 0.275 340 L C 0.418 177.299 176.870 0.018 0.000 1.036 340 L CA -0.834 54.020 54.840 0.022 0.000 0.807 340 L CB 1.369 43.441 42.059 0.021 0.000 1.231 340 L HN 0.551 nan 8.230 nan 0.000 0.438 341 S N -0.112 115.597 115.700 0.014 0.000 2.726 341 S HA 0.349 4.815 4.470 -0.007 0.000 0.308 341 S C -0.711 173.894 174.600 0.009 0.000 1.115 341 S CA -0.860 57.347 58.200 0.011 0.000 0.965 341 S CB 1.529 64.735 63.200 0.010 0.000 1.145 341 S HN 0.515 nan 8.310 nan 0.000 0.532 342 E N 0.735 120.939 120.200 0.007 0.000 2.829 342 E HA 0.255 4.601 4.350 -0.007 0.000 0.264 342 E C 1.275 177.878 176.600 0.005 0.000 0.922 342 E CA 1.758 58.161 56.400 0.005 0.000 0.960 342 E CB -0.317 29.385 29.700 0.004 0.000 0.918 342 E HN 0.929 nan 8.360 nan 0.000 0.497 343 G N 2.848 111.650 108.800 0.004 0.000 2.320 343 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.242 343 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.242 343 G C 0.052 174.953 174.900 0.003 0.000 1.033 343 G CA 0.185 45.286 45.100 0.002 0.000 0.620 343 G HN 0.582 nan 8.290 nan 0.000 0.517 344 D N 0.606 121.008 120.400 0.005 0.000 2.368 344 D HA 0.593 5.229 4.640 -0.007 0.000 0.240 344 D C 0.835 177.137 176.300 0.004 0.000 1.169 344 D CA 0.425 54.428 54.000 0.005 0.000 0.906 344 D CB 0.926 41.731 40.800 0.009 0.000 1.187 344 D HN 0.439 nan 8.370 nan 0.000 0.435 345 I N 0.800 121.371 120.570 0.001 0.000 2.769 345 I HA 0.407 4.573 4.170 -0.007 0.000 0.298 345 I C -1.011 175.102 176.117 -0.006 0.000 1.128 345 I CA -1.059 60.239 61.300 -0.004 0.000 1.031 345 I CB 2.342 40.336 38.000 -0.010 0.000 1.235 345 I HN 0.121 nan 8.210 nan 0.000 0.423 346 I N 5.437 126.002 120.570 -0.008 0.000 2.534 346 I HA 0.430 4.596 4.170 -0.007 0.000 0.288 346 I C -1.234 174.864 176.117 -0.030 0.000 1.077 346 I CA -0.491 60.800 61.300 -0.015 0.000 1.051 346 I CB 1.934 39.936 38.000 0.004 0.000 1.234 346 I HN 0.167 nan 8.210 nan 0.000 0.425 347 V N 8.371 128.252 119.914 -0.055 0.000 2.439 347 V HA 0.444 4.560 4.120 -0.007 0.000 0.282 347 V C 0.084 176.117 176.094 -0.101 0.000 1.039 347 V CA -0.338 61.915 62.300 -0.079 0.000 0.913 347 V CB 1.390 33.154 31.823 -0.099 0.000 0.983 347 V HN 0.507 nan 8.190 nan 0.000 0.460 348 I N 6.968 127.478 120.570 -0.100 0.000 2.371 348 I HA 0.343 4.509 4.170 -0.007 0.000 0.282 348 I C -2.169 173.826 176.117 -0.204 0.000 1.031 348 I CA -1.632 59.602 61.300 -0.110 0.000 1.180 348 I CB 1.482 39.454 38.000 -0.045 0.000 1.336 348 I HN 0.472 nan 8.210 nan 0.000 0.467 349 P HA 0.071 nan 4.420 nan 0.000 0.268 349 P C -0.071 176.961 177.300 -0.446 0.000 1.204 349 P CA -0.204 62.528 63.100 -0.614 0.000 0.768 349 P CB 0.489 31.395 31.700 -1.323 0.000 0.842 350 S N 1.698 117.246 115.700 -0.254 0.000 2.558 350 S HA 0.059 4.525 4.470 -0.007 0.000 0.287 350 S C 0.897 175.513 174.600 0.027 0.000 1.321 350 S CA 0.406 58.549 58.200 -0.094 0.000 1.048 350 S CB 0.140 63.302 63.200 -0.063 0.000 0.844 350 S HN 0.516 nan 8.310 nan 0.000 0.512 351 S N -0.352 115.407 115.700 0.098 0.000 2.524 351 S HA -0.158 4.308 4.470 -0.007 0.000 0.254 351 S C -0.029 174.769 174.600 0.330 0.000 1.258 351 S CA 1.199 59.511 58.200 0.188 0.000 1.448 351 S CB -1.580 61.737 63.200 0.195 0.000 1.806 351 S HN 0.677 nan 8.310 nan 0.000 0.630 352 F N 2.421 122.365 119.950 -0.009 0.000 2.427 352 F HA 0.455 4.979 4.527 -0.004 0.000 0.352 352 F C -1.575 174.225 175.800 0.001 0.000 1.100 352 F CA -2.376 55.631 58.000 0.011 0.000 1.191 352 F CB -0.526 38.488 39.000 0.023 0.000 1.128 352 F HN -0.082 nan 8.300 nan 0.000 0.533 353 P HA 0.330 nan 4.420 nan 0.000 0.271 353 P C -1.007 176.347 177.300 0.090 0.000 1.216 353 P CA -0.143 62.998 63.100 0.068 0.000 0.776 353 P CB 1.331 33.051 31.700 0.033 0.000 0.881 354 V N 1.383 121.329 119.914 0.053 0.000 3.087 354 V HA 0.862 4.978 4.120 -0.007 0.000 0.306 354 V C -1.656 174.471 176.094 0.054 0.000 1.187 354 V CA -0.595 61.746 62.300 0.067 0.000 0.999 354 V CB 2.046 33.909 31.823 0.068 0.000 1.049 354 V HN 0.733 nan 8.190 nan 0.000 0.431 355 A N 5.641 128.506 122.820 0.075 0.000 2.589 355 A HA 0.935 5.251 4.320 -0.007 0.000 0.296 355 A C -1.590 176.051 177.584 0.095 0.000 1.062 355 A CA -0.353 51.737 52.037 0.089 0.000 0.686 355 A CB 1.793 20.845 19.000 0.085 0.000 1.282 355 A HN 1.940 nan 8.150 nan 0.000 0.404 356 L N -1.049 120.242 121.223 0.113 0.000 2.513 356 L HA 0.760 5.096 4.340 -0.007 0.000 0.261 356 L C -0.882 176.057 176.870 0.115 0.000 0.945 356 L CA -0.844 54.059 54.840 0.104 0.000 0.848 356 L CB 2.014 44.133 42.059 0.099 0.000 1.334 356 L HN 0.741 nan 8.230 nan 0.000 0.407 357 K N 2.318 122.771 120.400 0.088 0.000 2.138 357 K HA 0.794 5.110 4.320 -0.007 0.000 0.263 357 K C -0.428 176.209 176.600 0.061 0.000 0.965 357 K CA -0.423 55.912 56.287 0.080 0.000 0.868 357 K CB 1.998 34.535 32.500 0.063 0.000 1.083 357 K HN 0.907 nan 8.250 nan 0.000 0.443 358 A N 3.399 126.250 122.820 0.052 0.000 2.376 358 A HA 0.380 4.696 4.320 -0.007 0.000 0.298 358 A C 0.878 178.475 177.584 0.022 0.000 1.271 358 A CA 0.094 52.148 52.037 0.029 0.000 0.926 358 A CB 0.449 19.454 19.000 0.008 0.000 1.141 358 A HN 0.942 nan 8.150 nan 0.000 0.539 359 A N 2.806 125.639 122.820 0.021 0.000 1.930 359 A HA 0.232 4.548 4.320 -0.007 0.000 0.217 359 A C 1.478 179.068 177.584 0.011 0.000 1.175 359 A CA 1.787 53.835 52.037 0.018 0.000 0.627 359 A CB -0.384 18.627 19.000 0.018 0.000 0.815 359 A HN 1.625 nan 8.150 nan 0.000 0.443 360 S N -1.724 113.980 115.700 0.007 0.000 2.794 360 S HA 0.469 4.935 4.470 -0.007 0.000 0.299 360 S C -1.520 173.077 174.600 -0.006 0.000 1.179 360 S CA -0.832 57.368 58.200 0.001 0.000 0.838 360 S CB 0.469 63.670 63.200 0.001 0.000 1.206 360 S HN 0.034 nan 8.310 nan 0.000 0.523 361 D N 1.128 121.522 120.400 -0.011 0.000 2.479 361 D HA 0.326 4.962 4.640 -0.007 0.000 0.257 361 D C -0.539 175.750 176.300 -0.019 0.000 1.230 361 D CA 0.438 54.426 54.000 -0.020 0.000 0.912 361 D CB -0.174 40.614 40.800 -0.019 0.000 1.130 361 D HN 0.441 nan 8.370 nan 0.000 0.515 362 L N 3.223 124.430 121.223 -0.026 0.000 2.334 362 L HA 0.455 4.791 4.340 -0.007 0.000 0.275 362 L C -0.364 176.492 176.870 -0.024 0.000 1.036 362 L CA -0.435 54.395 54.840 -0.018 0.000 0.807 362 L CB 1.385 43.439 42.059 -0.007 0.000 1.231 362 L HN 0.261 nan 8.230 nan 0.000 0.438 363 N N 5.529 124.222 118.700 -0.011 0.000 2.558 363 N HA 0.400 5.136 4.740 -0.007 0.000 0.285 363 N C -1.679 173.832 175.510 0.002 0.000 1.112 363 N CA -0.324 52.721 53.050 -0.010 0.000 0.857 363 N CB 1.027 39.508 38.487 -0.010 0.000 1.376 363 N HN 0.655 nan 8.380 nan 0.000 0.526 364 M N 1.391 120.997 119.600 0.009 0.000 2.796 364 M HA 0.573 5.049 4.480 -0.007 0.000 0.303 364 M C -0.742 175.568 176.300 0.016 0.000 1.240 364 M CA -1.111 54.198 55.300 0.016 0.000 0.831 364 M CB 2.377 34.993 32.600 0.027 0.000 1.750 364 M HN 0.040 nan 8.290 nan 0.000 0.484 365 V N 0.199 120.122 119.914 0.014 0.000 2.760 365 V HA 0.776 4.892 4.120 -0.007 0.000 0.309 365 V C -0.323 175.777 176.094 0.010 0.000 1.077 365 V CA -0.661 61.646 62.300 0.011 0.000 0.910 365 V CB 2.092 33.918 31.823 0.005 0.000 1.008 365 V HN 0.989 nan 8.190 nan 0.000 0.424 366 G N 3.911 112.716 108.800 0.009 0.000 2.513 366 G HA2 0.758 4.714 3.960 -0.007 0.000 0.317 366 G HA3 0.758 4.714 3.960 -0.007 0.000 0.317 366 G C -1.035 173.862 174.900 -0.004 0.000 1.277 366 G CA -0.521 44.581 45.100 0.003 0.000 0.955 366 G HN 0.625 nan 8.290 nan 0.000 0.484 367 I N 2.632 123.195 120.570 -0.011 0.000 2.428 367 I HA 0.339 4.505 4.170 -0.007 0.000 0.279 367 I C 0.779 176.883 176.117 -0.022 0.000 1.040 367 I CA -0.684 60.607 61.300 -0.014 0.000 1.171 367 I CB 1.645 39.636 38.000 -0.015 0.000 1.312 367 I HN 0.500 nan 8.210 nan 0.000 0.470 368 G N 5.758 114.545 108.800 -0.021 0.000 2.338 368 G HA2 0.537 4.493 3.960 -0.007 0.000 0.298 368 G HA3 0.537 4.493 3.960 -0.007 0.000 0.298 368 G C -0.131 174.751 174.900 -0.029 0.000 1.140 368 G CA -0.352 44.731 45.100 -0.029 0.000 0.860 368 G HN 0.432 nan 8.290 nan 0.000 0.470 369 V N 0.965 120.857 119.914 -0.036 0.000 2.713 369 V HA 0.636 4.752 4.120 -0.007 0.000 0.307 369 V C 0.664 176.737 176.094 -0.035 0.000 1.052 369 V CA -1.007 61.273 62.300 -0.034 0.000 0.967 369 V CB 1.409 33.209 31.823 -0.038 0.000 1.019 369 V HN 0.906 nan 8.190 nan 0.000 0.459 370 N N 1.043 119.726 118.700 -0.028 0.000 2.738 370 N HA -0.197 4.539 4.740 -0.007 0.000 0.249 370 N C 0.713 176.208 175.510 -0.025 0.000 1.047 370 N CA 1.130 54.164 53.050 -0.026 0.000 0.707 370 N CB -0.998 37.471 38.487 -0.031 0.000 0.937 370 N HN 1.296 nan 8.380 nan 0.000 0.545 371 A N -0.191 122.616 122.820 -0.022 0.000 2.169 371 A HA 0.014 4.330 4.320 -0.007 0.000 0.212 371 A C 0.865 178.440 177.584 -0.015 0.000 1.153 371 A CA 0.668 52.693 52.037 -0.020 0.000 0.756 371 A CB -0.152 18.837 19.000 -0.018 0.000 0.813 371 A HN 0.658 nan 8.150 nan 0.000 0.471 372 E N 1.091 121.283 120.200 -0.013 0.000 2.529 372 E HA -0.094 4.252 4.350 -0.007 0.000 0.259 372 E C -0.267 176.328 176.600 -0.009 0.000 0.966 372 E CA 0.154 56.548 56.400 -0.010 0.000 0.937 372 E CB -0.030 29.665 29.700 -0.009 0.000 0.923 372 E HN 0.395 nan 8.360 nan 0.000 0.468 373 N N 2.031 120.727 118.700 -0.007 0.000 2.714 373 N HA -0.275 4.461 4.740 -0.007 0.000 0.250 373 N C -0.747 174.759 175.510 -0.007 0.000 1.117 373 N CA 1.183 54.230 53.050 -0.005 0.000 0.719 373 N CB -1.410 37.075 38.487 -0.003 0.000 1.081 373 N HN 0.631 nan 8.380 nan 0.000 0.557 374 N N 1.101 119.795 118.700 -0.010 0.000 2.444 374 N HA 0.282 5.018 4.740 -0.007 0.000 0.255 374 N C -0.438 175.065 175.510 -0.012 0.000 1.255 374 N CA 0.286 53.327 53.050 -0.014 0.000 0.933 374 N CB 0.782 39.257 38.487 -0.019 0.000 1.143 374 N HN 0.289 nan 8.380 nan 0.000 0.453 375 E N 0.327 120.518 120.200 -0.016 0.000 2.375 375 E HA 0.275 4.621 4.350 -0.007 0.000 0.280 375 E C -1.292 175.290 176.600 -0.030 0.000 0.972 375 E CA -0.685 55.708 56.400 -0.011 0.000 0.782 375 E CB 1.093 30.794 29.700 0.002 0.000 1.229 375 E HN 0.524 nan 8.360 nan 0.000 0.439 376 R N 2.007 122.487 120.500 -0.033 0.000 2.486 376 R HA 0.494 4.830 4.340 -0.007 0.000 0.286 376 R C -0.960 175.288 176.300 -0.087 0.000 0.999 376 R CA -0.726 55.304 56.100 -0.116 0.000 0.993 376 R CB 0.967 31.169 30.300 -0.163 0.000 1.084 376 R HN 0.381 nan 8.270 nan 0.000 0.487 377 N N 1.403 119.981 118.700 -0.202 0.000 2.430 377 N HA 0.289 5.025 4.740 -0.007 0.000 0.290 377 N C -1.499 173.894 175.510 -0.195 0.000 1.063 377 N CA -0.442 52.566 53.050 -0.069 0.000 0.883 377 N CB 1.176 39.652 38.487 -0.019 0.000 1.465 377 N HN 0.262 nan 8.380 nan 0.000 0.493 378 F N 0.984 120.961 119.950 0.045 0.000 2.379 378 F HA 0.384 4.908 4.527 -0.005 0.000 0.332 378 F C 1.365 177.185 175.800 0.032 0.000 1.096 378 F CA -0.745 57.279 58.000 0.040 0.000 1.105 378 F CB 1.130 40.159 39.000 0.048 0.000 1.189 378 F HN 0.377 nan 8.300 nan 0.000 0.515 379 L N 1.743 123.073 121.223 0.179 0.000 2.513 379 L HA 0.405 4.741 4.340 -0.007 0.000 0.222 379 L C 0.670 177.605 176.870 0.107 0.000 1.096 379 L CA 0.145 55.057 54.840 0.120 0.000 0.857 379 L CB -0.109 42.002 42.059 0.087 0.000 1.026 379 L HN 0.671 nan 8.230 nan 0.000 0.469 380 A N -0.692 122.210 122.820 0.136 0.000 2.485 380 A HA 0.813 5.129 4.320 -0.007 0.000 0.292 380 A C -0.065 177.551 177.584 0.053 0.000 1.147 380 A CA -0.059 52.023 52.037 0.075 0.000 0.750 380 A CB 1.225 20.263 19.000 0.064 0.000 1.331 380 A HN 0.170 nan 8.150 nan 0.000 0.419 381 G N -1.158 107.637 108.800 -0.008 0.000 2.663 381 G HA2 -0.081 3.876 3.960 -0.007 0.000 0.686 381 G HA3 -0.081 3.876 3.960 -0.007 0.000 0.686 381 G C 0.338 175.212 174.900 -0.042 0.000 1.288 381 G CA 0.478 45.532 45.100 -0.077 0.000 0.836 381 G HN 1.492 nan 8.290 nan 0.000 0.584 382 H N 0.590 119.536 119.070 -0.207 0.000 2.268 382 H HA 0.123 4.675 4.556 -0.006 0.000 0.304 382 H C 1.398 176.618 175.328 -0.179 0.000 1.064 382 H CA 1.321 57.267 56.048 -0.170 0.000 1.316 382 H CB 0.101 29.762 29.762 -0.169 0.000 1.386 382 H HN 0.412 nan 8.280 nan 0.000 0.496 383 K N 0.964 121.129 120.400 -0.392 0.000 2.218 383 K HA -0.009 4.307 4.320 -0.007 0.000 0.276 383 K C -0.101 176.374 176.600 -0.208 0.000 1.022 383 K CA 0.203 56.257 56.287 -0.389 0.000 0.946 383 K CB 0.820 33.077 32.500 -0.404 0.000 1.000 383 K HN 0.411 nan 8.250 nan 0.000 0.468 384 E N 0.218 120.394 120.200 -0.040 0.000 2.883 384 E HA -0.286 4.060 4.350 -0.007 0.000 0.271 384 E C -0.440 176.269 176.600 0.182 0.000 1.049 384 E CA 0.262 56.738 56.400 0.126 0.000 0.817 384 E CB -0.884 29.000 29.700 0.307 0.000 1.407 384 E HN 0.472 nan 8.360 nan 0.000 0.434 385 N N 0.767 119.519 118.700 0.087 0.000 2.422 385 N HA 0.120 4.856 4.740 -0.007 0.000 0.264 385 N C 1.059 176.625 175.510 0.092 0.000 1.063 385 N CA 0.537 53.655 53.050 0.114 0.000 0.959 385 N CB 1.544 40.069 38.487 0.063 0.000 1.087 385 N HN 0.058 nan 8.380 nan 0.000 0.483 386 V N 3.588 123.565 119.914 0.105 0.000 2.346 386 V HA -0.103 4.013 4.120 -0.007 0.000 0.244 386 V C 2.222 178.368 176.094 0.086 0.000 1.037 386 V CA 1.006 63.357 62.300 0.085 0.000 1.029 386 V CB -0.776 31.095 31.823 0.080 0.000 0.663 386 V HN 0.641 nan 8.190 nan 0.000 0.454 387 I N 0.273 120.902 120.570 0.098 0.000 2.381 387 I HA -0.256 3.910 4.170 -0.007 0.000 0.255 387 I C 2.873 179.031 176.117 0.068 0.000 1.140 387 I CA 1.867 63.234 61.300 0.112 0.000 1.404 387 I CB -0.673 37.371 38.000 0.073 0.000 1.075 387 I HN 0.296 nan 8.210 nan 0.000 0.433 388 R N 0.429 120.959 120.500 0.050 0.000 2.276 388 R HA -0.036 4.301 4.340 -0.007 0.000 0.203 388 R C 1.681 178.005 176.300 0.040 0.000 1.017 388 R CA 0.510 56.631 56.100 0.035 0.000 1.010 388 R CB 0.039 30.360 30.300 0.035 0.000 0.900 388 R HN 0.465 nan 8.270 nan 0.000 0.469 389 Q N 0.193 120.022 119.800 0.050 0.000 2.352 389 Q HA 0.192 4.528 4.340 -0.007 0.000 0.212 389 Q C 0.590 176.619 176.000 0.048 0.000 0.888 389 Q CA 0.138 55.967 55.803 0.043 0.000 0.934 389 Q CB 0.596 29.358 28.738 0.041 0.000 1.093 389 Q HN 0.306 nan 8.270 nan 0.000 0.523 390 I N 3.850 124.459 120.570 0.065 0.000 2.662 390 I HA -0.005 4.161 4.170 -0.007 0.000 0.285 390 I C -1.946 174.207 176.117 0.060 0.000 1.161 390 I CA -1.440 59.904 61.300 0.073 0.000 1.415 390 I CB -0.001 38.070 38.000 0.119 0.000 1.385 390 I HN -0.182 nan 8.210 nan 0.000 0.552 391 P HA -0.024 nan 4.420 nan 0.000 0.266 391 P C 0.677 178.002 177.300 0.042 0.000 1.193 391 P CA -0.066 63.056 63.100 0.037 0.000 0.770 391 P CB 0.525 32.243 31.700 0.030 0.000 0.836 392 R N 1.967 122.487 120.500 0.033 0.000 2.096 392 R HA -0.291 4.045 4.340 -0.007 0.000 0.240 392 R C 1.729 178.050 176.300 0.036 0.000 1.139 392 R CA 2.058 58.177 56.100 0.032 0.000 0.952 392 R CB -0.294 30.019 30.300 0.021 0.000 0.854 392 R HN 0.490 nan 8.270 nan 0.000 0.436 393 Q N -0.061 119.757 119.800 0.029 0.000 1.967 393 Q HA -0.187 4.149 4.340 -0.007 0.000 0.210 393 Q C 2.086 178.106 176.000 0.033 0.000 1.005 393 Q CA 1.999 57.818 55.803 0.027 0.000 0.862 393 Q CB -0.898 27.852 28.738 0.020 0.000 0.939 393 Q HN 0.298 nan 8.270 nan 0.000 0.417 394 V N -0.170 119.764 119.914 0.034 0.000 2.594 394 V HA -0.243 3.873 4.120 -0.007 0.000 0.253 394 V C 1.853 177.982 176.094 0.058 0.000 1.069 394 V CA 2.188 64.509 62.300 0.035 0.000 1.082 394 V CB -0.409 31.431 31.823 0.028 0.000 0.680 394 V HN 0.387 nan 8.190 nan 0.000 0.469 395 S N -0.317 115.435 115.700 0.087 0.000 2.447 395 S HA -0.180 4.286 4.470 -0.007 0.000 0.233 395 S C 1.567 176.261 174.600 0.158 0.000 1.006 395 S CA 1.529 59.826 58.200 0.161 0.000 0.957 395 S CB -0.399 62.893 63.200 0.154 0.000 0.773 395 S HN 0.894 nan 8.310 nan 0.000 0.507 396 D N 0.479 120.934 120.400 0.091 0.000 2.348 396 D HA 0.028 4.664 4.640 -0.007 0.000 0.216 396 D C 1.420 177.759 176.300 0.064 0.000 0.970 396 D CA 0.701 54.746 54.000 0.076 0.000 0.889 396 D CB 0.099 40.927 40.800 0.046 0.000 0.912 396 D HN 0.338 nan 8.370 nan 0.000 0.524 397 L N -1.418 119.834 121.223 0.048 0.000 2.609 397 L HA 0.158 4.494 4.340 -0.007 0.000 0.230 397 L C 2.199 179.061 176.870 -0.013 0.000 1.087 397 L CA 0.352 55.203 54.840 0.017 0.000 0.874 397 L CB 0.100 42.162 42.059 0.005 0.000 1.114 397 L HN 0.021 nan 8.230 nan 0.000 0.488 398 T N -0.422 114.121 114.554 -0.019 0.000 3.009 398 T HA 0.132 4.478 4.350 -0.007 0.000 0.258 398 T C 0.419 174.933 174.700 -0.310 0.000 1.063 398 T CA 0.636 62.630 62.100 -0.178 0.000 1.139 398 T CB 0.087 68.826 68.868 -0.215 0.000 0.890 398 T HN -0.047 nan 8.240 nan 0.000 0.471 399 F N 0.924 120.874 119.950 -0.000 0.000 2.556 399 F HA 0.468 4.991 4.527 -0.007 0.000 0.327 399 F C -1.334 174.465 175.800 -0.001 0.000 1.059 399 F CA -2.211 55.788 58.000 -0.001 0.000 0.953 399 F CB 1.535 40.536 39.000 0.001 0.000 1.227 399 F HN -0.193 nan 8.300 nan 0.000 0.478 400 P HA -0.008 nan 4.420 nan 0.000 0.219 400 P C 0.696 178.050 177.300 0.090 0.000 1.150 400 P CA 0.725 63.890 63.100 0.108 0.000 0.814 400 P CB -0.090 31.662 31.700 0.086 0.000 0.787 401 G N 0.940 109.799 108.800 0.098 0.000 2.825 401 G HA2 0.123 4.079 3.960 -0.007 0.000 0.241 401 G HA3 0.123 4.079 3.960 -0.007 0.000 0.241 401 G C 0.034 174.962 174.900 0.047 0.000 1.239 401 G CA 0.078 45.206 45.100 0.047 0.000 0.859 401 G HN 0.348 nan 8.290 nan 0.000 0.598 402 S N 0.285 115.999 115.700 0.024 0.000 2.543 402 S HA 0.484 4.950 4.470 -0.007 0.000 0.299 402 S C 1.564 176.174 174.600 0.017 0.000 1.125 402 S CA 0.233 58.446 58.200 0.022 0.000 1.098 402 S CB 0.634 63.842 63.200 0.013 0.000 1.063 402 S HN 2.098 nan 8.310 nan 0.000 0.493 403 G N 4.181 112.997 108.800 0.028 0.000 3.472 403 G HA2 -0.463 3.493 3.960 -0.007 0.000 0.285 403 G HA3 -0.463 3.493 3.960 -0.007 0.000 0.285 403 G C 0.903 175.808 174.900 0.009 0.000 2.069 403 G CA 1.600 46.714 45.100 0.023 0.000 2.320 403 G HN 0.659 nan 8.290 nan 0.000 0.890 404 E N 0.697 120.897 120.200 0.001 0.000 2.190 404 E HA 0.213 4.559 4.350 -0.007 0.000 0.191 404 E C 2.344 178.932 176.600 -0.020 0.000 0.978 404 E CA 0.995 57.391 56.400 -0.008 0.000 0.839 404 E CB -0.248 29.448 29.700 -0.007 0.000 0.787 404 E HN 0.757 nan 8.360 nan 0.000 0.473 405 E N 0.498 120.686 120.200 -0.019 0.000 2.118 405 E HA -0.166 4.180 4.350 -0.007 0.000 0.195 405 E C 1.933 178.498 176.600 -0.058 0.000 0.992 405 E CA 1.369 57.750 56.400 -0.031 0.000 0.804 405 E CB -0.053 29.634 29.700 -0.022 0.000 0.741 405 E HN 0.094 nan 8.360 nan 0.000 0.458 406 V N 1.306 121.177 119.914 -0.072 0.000 2.323 406 V HA -0.227 3.889 4.120 -0.007 0.000 0.244 406 V C 2.371 178.398 176.094 -0.112 0.000 1.041 406 V CA 1.842 64.058 62.300 -0.140 0.000 1.025 406 V CB -0.426 31.286 31.823 -0.186 0.000 0.656 406 V HN 0.269 nan 8.190 nan 0.000 0.451 407 E N 0.200 120.362 120.200 -0.064 0.000 2.058 407 E HA -0.280 4.066 4.350 -0.007 0.000 0.194 407 E C 2.149 178.721 176.600 -0.047 0.000 0.997 407 E CA 1.857 58.231 56.400 -0.044 0.000 0.801 407 E CB -0.042 29.645 29.700 -0.021 0.000 0.746 407 E HN 0.714 nan 8.360 nan 0.000 0.450 408 E N 0.324 120.496 120.200 -0.047 0.000 2.012 408 E HA -0.228 4.118 4.350 -0.007 0.000 0.197 408 E C 2.240 178.806 176.600 -0.057 0.000 1.007 408 E CA 1.231 57.603 56.400 -0.046 0.000 0.816 408 E CB -0.296 29.380 29.700 -0.039 0.000 0.762 408 E HN 0.198 nan 8.360 nan 0.000 0.451 409 L N 1.341 122.524 121.223 -0.067 0.000 1.991 409 L HA -0.237 4.099 4.340 -0.007 0.000 0.221 409 L C 1.998 178.823 176.870 -0.075 0.000 1.079 409 L CA 1.802 56.597 54.840 -0.075 0.000 0.778 409 L CB -0.564 41.435 42.059 -0.101 0.000 0.893 409 L HN 0.155 nan 8.230 nan 0.000 0.437 410 L N -0.585 120.586 121.223 -0.086 0.000 2.721 410 L HA -0.123 4.213 4.340 -0.007 0.000 0.241 410 L C 1.462 178.304 176.870 -0.045 0.000 1.168 410 L CA 0.749 55.548 54.840 -0.068 0.000 0.866 410 L CB -0.544 41.473 42.059 -0.070 0.000 0.996 410 L HN 0.503 nan 8.230 nan 0.000 0.451 411 E N -1.431 118.736 120.200 -0.056 0.000 2.676 411 E HA 0.064 4.410 4.350 -0.007 0.000 0.222 411 E C 0.573 177.120 176.600 -0.088 0.000 0.968 411 E CA -0.205 56.152 56.400 -0.072 0.000 1.090 411 E CB 0.419 30.075 29.700 -0.074 0.000 1.066 411 E HN 0.335 nan 8.360 nan 0.000 0.496 412 N N 1.518 120.178 118.700 -0.068 0.000 2.575 412 N HA -0.066 4.670 4.740 -0.007 0.000 0.192 412 N C -0.022 175.450 175.510 -0.063 0.000 1.200 412 N CA 0.694 53.707 53.050 -0.062 0.000 0.897 412 N CB 0.194 38.652 38.487 -0.048 0.000 0.990 412 N HN 0.109 nan 8.380 nan 0.000 0.449 413 Q N 0.245 120.000 119.800 -0.074 0.000 2.320 413 Q HA 0.240 4.576 4.340 -0.007 0.000 0.268 413 Q C 0.323 176.258 176.000 -0.108 0.000 1.023 413 Q CA -0.489 55.272 55.803 -0.070 0.000 0.744 413 Q CB 1.609 30.318 28.738 -0.049 0.000 1.246 413 Q HN -0.240 nan 8.270 nan 0.000 0.462 414 K N 2.119 122.449 120.400 -0.118 0.000 2.323 414 K HA 0.175 4.491 4.320 -0.007 0.000 0.197 414 K C -0.063 176.484 176.600 -0.089 0.000 1.043 414 K CA 0.732 56.916 56.287 -0.171 0.000 0.997 414 K CB 0.577 32.986 32.500 -0.152 0.000 0.807 414 K HN 0.534 nan 8.250 nan 0.000 0.497 415 E N 0.397 120.555 120.200 -0.069 0.000 2.349 415 E HA 0.200 4.546 4.350 -0.007 0.000 0.262 415 E C -0.510 176.001 176.600 -0.149 0.000 1.088 415 E CA -0.047 56.310 56.400 -0.071 0.000 0.899 415 E CB 1.552 31.231 29.700 -0.034 0.000 1.044 415 E HN 0.072 nan 8.360 nan 0.000 0.420 416 S N 0.179 115.713 115.700 -0.277 0.000 2.634 416 S HA 0.380 4.846 4.470 -0.007 0.000 0.296 416 S C -0.394 173.798 174.600 -0.680 0.000 1.104 416 S CA -0.613 57.199 58.200 -0.646 0.000 0.920 416 S CB 0.955 63.471 63.200 -1.140 0.000 1.111 416 S HN 0.626 nan 8.310 nan 0.000 0.493 417 Y N -1.133 118.828 120.300 -0.565 0.000 2.741 417 Y HA -0.318 4.228 4.550 -0.006 0.000 0.489 417 Y C 0.105 175.640 175.900 -0.607 0.000 1.038 417 Y CA 1.430 59.046 58.100 -0.808 0.000 3.074 417 Y CB -1.613 36.299 38.460 -0.913 0.000 0.891 417 Y HN 0.571 nan 8.280 nan 0.000 0.563 418 F N -0.164 119.843 119.950 0.096 0.000 2.507 418 F HA 0.611 5.134 4.527 -0.007 0.000 0.325 418 F C 0.513 176.331 175.800 0.031 0.000 1.116 418 F CA -0.968 57.083 58.000 0.084 0.000 0.930 418 F CB 1.724 40.779 39.000 0.091 0.000 1.146 418 F HN 0.023 nan 8.300 nan 0.000 0.447 419 V N -1.165 118.883 119.914 0.223 0.000 3.528 419 V HA 0.675 4.791 4.120 -0.007 0.000 0.301 419 V C -0.941 175.211 176.094 0.098 0.000 1.332 419 V CA -0.600 61.771 62.300 0.118 0.000 1.004 419 V CB 1.336 33.201 31.823 0.070 0.000 1.222 419 V HN 0.566 nan 8.190 nan 0.000 0.478 420 D N -1.156 119.280 120.400 0.061 0.000 2.539 420 D HA 0.747 5.383 4.640 -0.007 0.000 0.280 420 D C 0.353 176.680 176.300 0.045 0.000 1.208 420 D CA 0.408 54.435 54.000 0.045 0.000 1.088 420 D CB 1.750 42.567 40.800 0.028 0.000 1.149 420 D HN 1.141 nan 8.370 nan 0.000 0.596 421 G N -0.048 108.772 108.800 0.033 0.000 5.542 421 G HA2 0.082 4.038 3.960 -0.007 0.000 0.207 421 G HA3 0.082 4.038 3.960 -0.007 0.000 0.207 421 G C -1.214 173.699 174.900 0.022 0.000 0.764 421 G CA -0.357 44.761 45.100 0.031 0.000 0.692 421 G HN 0.129 nan 8.290 nan 0.000 0.330 422 Q N 2.276 122.086 119.800 0.017 0.000 2.394 422 Q HA 0.446 4.782 4.340 -0.007 0.000 0.259 422 Q C -1.786 174.220 176.000 0.009 0.000 1.021 422 Q CA -1.265 54.545 55.803 0.012 0.000 0.805 422 Q CB 2.112 30.856 28.738 0.010 0.000 1.226 422 Q HN 0.491 nan 8.270 nan 0.000 0.476 423 P HA 0.000 nan 4.420 nan 0.000 0.216 423 P CA 0.000 63.104 63.100 0.006 0.000 0.800 423 P CB 0.000 31.704 31.700 0.007 0.000 0.726