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 1aa0_1_A DATA FIRST_RESID 371 DATA SEQUENCE VSGLNNAVQN LQVEIGNNSA GIKGQVVALN TLVNGTNPNG STVEERGLTN DATA SEQUENCE SIKANETNIA SVTQEVNTAK GNISSLQGDV QALQEAGYIP EAPRDGQAYV DATA SEQUENCE RKDGEWVLLS TFL 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 371 V HA 0.000 nan 4.120 nan 0.000 0.244 371 V C 0.000 176.094 176.094 0.000 0.000 1.182 371 V CA 0.000 62.300 62.300 0.000 0.000 1.235 371 V CB 0.000 31.823 31.823 0.000 0.000 1.184 372 S N 3.552 119.252 115.700 0.000 0.000 2.440 372 S HA -0.176 nan 4.470 nan 0.000 0.240 372 S C 1.887 176.487 174.600 0.000 0.000 1.014 372 S CA 2.850 61.050 58.200 0.000 0.000 0.980 372 S CB -0.838 62.362 63.200 0.000 0.000 0.775 372 S HN 0.473 8.783 8.310 0.000 0.000 0.499 373 G N 1.449 110.249 108.800 0.000 0.000 2.396 373 G HA2 -0.036 nan 3.960 nan 0.000 0.214 373 G HA3 -0.036 nan 3.960 nan 0.000 0.214 373 G C 0.654 175.554 174.900 0.000 0.000 1.166 373 G CA 1.443 46.543 45.100 0.000 0.000 0.793 373 G HN 0.165 8.404 8.290 0.000 0.051 0.533 374 L N 1.415 122.638 121.223 0.000 0.000 2.217 374 L HA -0.365 nan 4.340 nan 0.000 0.211 374 L C 1.973 178.843 176.870 0.000 0.000 1.107 374 L CA 2.323 57.163 54.840 0.000 0.000 0.783 374 L CB -0.251 41.808 42.059 0.000 0.000 0.919 374 L HN -0.496 7.734 8.230 0.000 0.000 0.442 375 N N -0.803 117.897 118.700 0.000 0.000 2.142 375 N HA -0.352 nan 4.740 nan 0.000 0.186 375 N C 1.585 177.095 175.510 0.000 0.000 1.023 375 N CA 3.738 56.788 53.050 0.000 0.000 0.852 375 N CB -0.161 38.326 38.487 0.000 0.000 0.998 375 N HN 0.078 8.432 8.380 0.000 0.026 0.424 376 N N 0.644 119.344 118.700 0.000 0.000 2.006 376 N HA -0.330 nan 4.740 nan 0.000 0.196 376 N C 1.411 176.921 175.510 0.000 0.000 1.057 376 N CA 3.220 56.270 53.050 0.000 0.000 0.853 376 N CB 0.326 38.813 38.487 0.000 0.000 1.051 376 N HN -0.606 7.678 8.380 0.000 0.095 0.423 377 A N -0.375 122.445 122.820 0.000 0.000 1.927 377 A HA -0.314 nan 4.320 nan 0.000 0.220 377 A C 2.352 179.937 177.584 0.000 0.000 1.185 377 A CA 3.164 55.202 52.037 0.000 0.000 0.639 377 A CB -0.620 18.380 19.000 0.000 0.000 0.820 377 A HN 0.054 8.204 8.150 0.000 0.000 0.451 378 V N -0.831 119.083 119.914 0.000 0.000 2.295 378 V HA -0.500 nan 4.120 nan 0.000 0.246 378 V C 2.060 178.154 176.094 0.000 0.000 1.049 378 V CA 4.526 66.826 62.300 0.000 0.000 1.024 378 V CB -0.751 31.072 31.823 0.000 0.000 0.648 378 V HN 0.064 8.143 8.190 0.000 0.110 0.447 379 Q N -1.056 118.744 119.800 0.000 0.000 2.170 379 Q HA -0.428 nan 4.340 nan 0.000 0.203 379 Q C 2.308 178.308 176.000 0.000 0.000 0.976 379 Q CA 3.460 59.264 55.803 0.000 0.000 0.858 379 Q CB -0.273 28.465 28.738 0.000 0.000 0.907 379 Q HN -0.140 8.130 8.270 0.000 0.000 0.433 380 N N 0.682 119.382 118.700 0.000 0.000 2.188 380 N HA -0.247 nan 4.740 nan 0.000 0.184 380 N C 2.699 178.209 175.510 0.000 0.000 1.018 380 N CA 3.310 56.360 53.050 0.000 0.000 0.858 380 N CB -0.261 38.226 38.487 0.000 0.000 0.989 380 N HN -0.289 7.990 8.380 0.000 0.100 0.426 381 L N -0.781 120.442 121.223 0.000 0.000 2.156 381 L HA -0.335 nan 4.340 nan 0.000 0.208 381 L C 1.717 178.587 176.870 0.000 0.000 1.095 381 L CA 3.006 57.846 54.840 0.000 0.000 0.770 381 L CB -0.656 41.403 42.059 0.000 0.000 0.914 381 L HN -0.347 7.795 8.230 0.000 0.088 0.439 382 Q N -0.336 119.464 119.800 0.000 0.000 2.046 382 Q HA -0.331 nan 4.340 nan 0.000 0.200 382 Q C 2.810 178.810 176.000 0.000 0.000 0.975 382 Q CA 3.503 59.306 55.803 0.000 0.000 0.836 382 Q CB -0.194 28.544 28.738 0.000 0.000 0.896 382 Q HN -0.475 7.675 8.270 0.000 0.120 0.428 383 V N -0.607 119.307 119.914 0.000 0.000 2.407 383 V HA -0.353 nan 4.120 nan 0.000 0.248 383 V C 1.165 177.259 176.094 0.000 0.000 1.055 383 V CA 3.576 65.876 62.300 0.000 0.000 1.049 383 V CB -0.573 31.250 31.823 0.000 0.000 0.662 383 V HN -0.170 8.020 8.190 0.000 0.000 0.455 384 E N -1.508 118.692 120.200 0.000 0.000 2.072 384 E HA -0.211 nan 4.350 nan 0.000 0.191 384 E C 2.241 178.841 176.600 0.000 0.000 0.985 384 E CA 2.796 59.196 56.400 0.000 0.000 0.801 384 E CB 0.426 30.126 29.700 0.000 0.000 0.750 384 E HN -0.634 7.617 8.360 0.000 0.109 0.452 385 I N -7.008 113.562 120.570 0.000 0.000 2.439 385 I HA -0.195 nan 4.170 nan 0.000 0.251 385 I C 0.851 176.968 176.117 0.000 0.000 1.139 385 I CA 1.671 62.971 61.300 0.000 0.000 1.438 385 I CB 0.399 38.399 38.000 0.000 0.000 1.085 385 I HN 0.000 8.210 8.210 0.000 0.000 0.427 386 G N -1.206 107.594 108.800 0.000 0.000 2.601 386 G HA2 -0.568 nan 3.960 nan 0.000 0.252 386 G HA3 -0.568 nan 3.960 nan 0.000 0.252 386 G C -2.336 172.565 174.900 0.000 0.000 1.294 386 G CA 0.153 45.253 45.100 0.000 0.000 0.912 386 G HN 0.117 8.401 8.290 0.000 0.006 0.574 387 N N -1.645 117.055 118.700 0.000 0.000 3.283 387 N HA 0.290 nan 4.740 nan 0.000 0.338 387 N C 0.308 175.818 175.510 0.000 0.000 1.517 387 N CA -1.542 51.508 53.050 0.000 0.000 0.733 387 N CB 1.999 40.486 38.487 0.000 0.000 1.797 387 N HN 0.134 8.415 8.380 0.000 0.099 0.637 388 N N -2.132 116.568 118.700 0.000 0.000 2.272 388 N HA -0.258 nan 4.740 nan 0.000 0.185 388 N C 0.266 175.776 175.510 0.000 0.000 1.014 388 N CA 2.672 55.722 53.050 0.000 0.000 0.870 388 N CB -0.771 37.716 38.487 0.000 0.000 0.975 388 N HN 0.453 8.833 8.380 0.000 0.000 0.433 389 S N -3.177 112.523 115.700 0.000 0.000 2.492 389 S HA 0.079 nan 4.470 nan 0.000 0.218 389 S C -1.313 173.287 174.600 0.000 0.000 1.016 389 S CA 0.513 58.713 58.200 0.000 0.000 0.916 389 S CB 1.616 64.816 63.200 0.000 0.000 0.791 389 S HN -0.258 8.346 8.310 0.000 -0.294 0.513 390 A N -1.328 121.492 122.820 0.000 0.000 2.594 390 A HA 0.318 nan 4.320 nan 0.000 0.291 390 A C -1.855 175.729 177.584 0.000 0.000 1.105 390 A CA -0.533 51.505 52.037 0.000 0.000 0.694 390 A CB 2.285 21.285 19.000 0.000 0.000 1.291 390 A HN -0.707 7.401 8.150 0.000 0.043 0.410 391 G N -0.500 108.301 108.800 0.000 0.000 2.584 391 G HA2 -0.377 nan 3.960 nan 0.000 0.229 391 G HA3 -0.377 nan 3.960 nan 0.000 0.229 391 G C 0.572 175.472 174.900 0.000 0.000 1.320 391 G CA 0.074 45.175 45.100 0.000 0.000 0.891 391 G HN 0.014 8.304 8.290 0.000 0.000 0.573 392 I N 2.052 122.622 120.570 0.000 0.000 2.315 392 I HA -0.491 nan 4.170 nan 0.000 0.248 392 I C 1.462 177.579 176.117 0.000 0.000 1.117 392 I CA 3.901 65.201 61.300 0.000 0.000 1.404 392 I CB -0.146 37.854 38.000 0.000 0.000 1.071 392 I HN -0.301 7.909 8.210 0.000 0.000 0.419 393 K N -0.623 119.777 120.400 0.000 0.000 2.147 393 K HA -0.282 nan 4.320 nan 0.000 0.205 393 K C 2.400 179.000 176.600 0.000 0.000 1.049 393 K CA 3.511 59.798 56.287 0.000 0.000 0.936 393 K CB -0.281 32.219 32.500 0.000 0.000 0.722 393 K HN 0.503 8.636 8.250 0.000 0.117 0.446 394 G N -1.856 106.944 108.800 0.000 0.000 2.408 394 G HA2 -0.169 nan 3.960 nan 0.000 0.215 394 G HA3 -0.169 nan 3.960 nan 0.000 0.215 394 G C 1.321 176.221 174.900 0.000 0.000 1.156 394 G CA 1.534 46.634 45.100 0.000 0.000 0.793 394 G HN -0.640 7.530 8.290 0.000 0.120 0.535 395 Q N 1.601 121.401 119.800 0.000 0.000 2.119 395 Q HA -0.274 nan 4.340 nan 0.000 0.201 395 Q C 2.829 178.829 176.000 0.000 0.000 0.972 395 Q CA 3.296 59.100 55.803 0.000 0.000 0.847 395 Q CB 0.004 28.742 28.738 0.000 0.000 0.903 395 Q HN -0.412 7.858 8.270 0.000 0.000 0.433 396 V N 0.012 119.926 119.914 0.000 0.000 2.548 396 V HA -0.247 nan 4.120 nan 0.000 0.249 396 V C 1.670 177.764 176.094 0.000 0.000 1.055 396 V CA 4.216 66.516 62.300 0.000 0.000 1.065 396 V CB -0.803 31.020 31.823 0.000 0.000 0.681 396 V HN -0.210 7.980 8.190 0.000 0.000 0.462 397 V N 0.062 119.976 119.914 0.000 0.000 2.343 397 V HA -0.440 nan 4.120 nan 0.000 0.247 397 V C 1.489 177.583 176.094 0.000 0.000 1.051 397 V CA 4.534 66.834 62.300 0.000 0.000 1.036 397 V CB -1.278 30.545 31.823 0.000 0.000 0.654 397 V HN -0.449 7.741 8.190 0.000 0.000 0.451 398 A N -0.965 121.855 122.820 0.000 0.000 1.898 398 A HA -0.275 nan 4.320 nan 0.000 0.216 398 A C 1.819 179.403 177.584 0.000 0.000 1.181 398 A CA 3.433 55.470 52.037 0.000 0.000 0.620 398 A CB -0.852 18.148 19.000 0.000 0.000 0.819 398 A HN -0.474 7.676 8.150 0.000 0.000 0.442 399 L N -2.336 118.887 121.223 0.000 0.000 2.046 399 L HA -0.522 nan 4.340 nan 0.000 0.208 399 L C 2.329 179.199 176.870 0.000 0.000 1.077 399 L CA 3.194 58.034 54.840 0.000 0.000 0.747 399 L CB -0.465 41.595 42.059 0.000 0.000 0.896 399 L HN -0.327 7.816 8.230 0.000 0.087 0.432 400 N N -1.792 116.908 118.700 0.000 0.000 2.409 400 N HA -0.168 nan 4.740 nan 0.000 0.179 400 N C 2.271 177.781 175.510 0.000 0.000 1.032 400 N CA 3.514 56.565 53.050 0.000 0.000 0.898 400 N CB 0.174 38.661 38.487 0.000 0.000 0.971 400 N HN 0.023 8.403 8.380 0.000 0.000 0.441 401 T N 4.157 118.711 114.554 0.000 0.000 2.812 401 T HA -0.189 nan 4.350 nan 0.000 0.264 401 T C 1.740 176.440 174.700 0.000 0.000 1.042 401 T CA 4.352 66.452 62.100 0.000 0.000 1.140 401 T CB -0.247 68.621 68.868 0.000 0.000 0.870 401 T HN -0.350 7.767 8.240 0.000 0.123 0.445 402 L N 0.853 122.077 121.223 0.000 0.000 2.056 402 L HA -0.240 nan 4.340 nan 0.000 0.207 402 L C 1.564 178.434 176.870 0.000 0.000 1.078 402 L CA 3.157 57.997 54.840 0.000 0.000 0.749 402 L CB -0.273 41.786 42.059 0.000 0.000 0.901 402 L HN -0.142 8.088 8.230 0.000 0.000 0.433 403 V N -0.605 119.309 119.914 0.000 0.000 2.261 403 V HA -0.537 nan 4.120 nan 0.000 0.246 403 V C 2.064 178.158 176.094 0.000 0.000 1.047 403 V CA 5.033 67.333 62.300 0.000 0.000 1.015 403 V CB -0.872 30.951 31.823 0.000 0.000 0.642 403 V HN -0.157 8.033 8.190 0.000 0.000 0.446 404 N N -2.770 115.930 118.700 0.000 0.000 2.092 404 N HA -0.118 nan 4.740 nan 0.000 0.189 404 N C 0.677 176.187 175.510 0.000 0.000 1.040 404 N CA 2.010 55.060 53.050 0.000 0.000 0.845 404 N CB 1.202 39.689 38.487 0.000 0.000 1.017 404 N HN -0.488 7.892 8.380 0.000 0.000 0.426 405 G N -3.190 105.610 108.800 0.000 0.000 2.539 405 G HA2 -0.202 nan 3.960 nan 0.000 0.686 405 G HA3 -0.202 nan 3.960 nan 0.000 0.686 405 G C -0.573 174.327 174.900 0.000 0.000 1.258 405 G CA -0.458 44.643 45.100 0.000 0.000 0.846 405 G HN -0.344 7.946 8.290 0.000 0.000 0.647 406 T N 0.641 115.195 114.554 0.000 0.000 2.983 406 T HA -0.067 nan 4.350 nan 0.000 0.250 406 T C 0.256 174.956 174.700 0.000 0.000 1.037 406 T CA 1.232 63.332 62.100 0.000 0.000 1.142 406 T CB 1.073 69.941 68.868 0.000 0.000 0.876 406 T HN -0.094 8.052 8.240 0.000 0.094 0.455 407 N N 0.132 118.832 118.700 0.000 0.000 2.558 407 N HA 0.465 nan 4.740 nan 0.000 0.285 407 N C -2.118 173.392 175.510 0.000 0.000 1.112 407 N CA -3.065 49.985 53.050 0.000 0.000 0.857 407 N CB 2.225 40.712 38.487 0.000 0.000 1.376 407 N HN -0.197 8.058 8.380 0.000 0.124 0.526 408 P HA -0.080 nan 4.420 nan 0.000 0.218 408 P C -1.211 176.089 177.300 0.000 0.000 1.149 408 P CA 1.560 64.660 63.100 0.000 0.000 0.817 408 P CB -0.068 31.632 31.700 0.000 0.000 0.785 409 N N -2.799 115.901 118.700 0.000 0.000 2.389 409 N HA -0.050 nan 4.740 nan 0.000 0.237 409 N C -0.388 175.122 175.510 0.000 0.000 1.148 409 N CA -0.719 52.332 53.050 0.000 0.000 0.854 409 N CB -1.139 37.348 38.487 0.000 0.000 1.115 409 N HN -0.241 8.118 8.380 0.000 0.021 0.492 410 G N -0.361 108.439 108.800 0.000 0.000 2.504 410 G HA2 0.267 nan 3.960 nan 0.000 0.288 410 G HA3 0.267 nan 3.960 nan 0.000 0.288 410 G C -0.131 174.770 174.900 0.000 0.000 1.182 410 G CA -0.955 44.145 45.100 0.000 0.000 0.894 410 G HN -0.647 7.534 8.290 0.000 0.109 0.521 411 S N 1.223 116.923 115.700 0.000 0.000 2.345 411 S HA -0.167 nan 4.470 nan 0.000 0.219 411 S C 1.286 175.886 174.600 0.000 0.000 1.031 411 S CA 2.673 60.873 58.200 0.000 0.000 0.984 411 S CB 0.396 63.597 63.200 0.000 0.000 0.874 411 S HN -0.131 8.338 8.310 0.000 -0.158 0.451 412 T N 4.929 119.483 114.554 0.000 0.000 2.828 412 T HA -0.004 nan 4.350 nan 0.000 0.290 412 T C 0.992 175.692 174.700 0.000 0.000 1.019 412 T CA 0.635 62.736 62.100 0.000 0.000 1.031 412 T CB 0.956 69.824 68.868 0.000 0.000 1.001 412 T HN -0.685 7.772 8.240 0.000 -0.216 0.531 413 V N 3.750 123.664 119.914 0.000 0.000 2.343 413 V HA -0.278 nan 4.120 nan 0.000 0.247 413 V C 1.929 178.023 176.094 0.000 0.000 1.051 413 V CA 3.382 65.682 62.300 0.000 0.000 1.036 413 V CB -0.746 31.077 31.823 0.000 0.000 0.654 413 V HN 0.487 8.677 8.190 0.000 0.000 0.451 414 E N -2.262 117.938 120.200 0.000 0.000 2.106 414 E HA -0.233 nan 4.350 nan 0.000 0.192 414 E C 2.598 179.198 176.600 0.000 0.000 0.984 414 E CA 2.870 59.270 56.400 0.000 0.000 0.806 414 E CB -1.046 28.654 29.700 0.000 0.000 0.750 414 E HN 0.604 8.945 8.360 0.000 0.019 0.458 415 E N -0.213 119.987 120.200 0.000 0.000 2.047 415 E HA -0.233 nan 4.350 nan 0.000 0.191 415 E C 2.640 179.240 176.600 0.000 0.000 0.987 415 E CA 2.906 59.307 56.400 0.000 0.000 0.799 415 E CB -0.321 29.379 29.700 0.000 0.000 0.752 415 E HN 0.127 8.371 8.360 0.000 0.116 0.449 416 R N -2.739 117.761 120.500 0.000 0.000 2.115 416 R HA -0.223 nan 4.340 nan 0.000 0.226 416 R C 0.487 176.787 176.300 0.000 0.000 1.100 416 R CA 1.474 57.575 56.100 0.000 0.000 0.980 416 R CB 0.919 31.219 30.300 0.000 0.000 0.875 416 R HN -0.268 8.002 8.270 0.000 0.000 0.445 417 G N -4.237 104.563 108.800 0.000 0.000 2.675 417 G HA2 -0.303 nan 3.960 nan 0.000 0.686 417 G HA3 -0.303 nan 3.960 nan 0.000 0.686 417 G C -0.357 174.543 174.900 0.000 0.000 1.215 417 G CA -0.838 44.262 45.100 0.000 0.000 0.777 417 G HN -0.372 7.919 8.290 0.000 0.000 0.638 418 L N 1.467 122.690 121.223 0.000 0.000 1.989 418 L HA -0.502 nan 4.340 nan 0.000 0.211 418 L C 1.917 178.787 176.870 0.000 0.000 1.071 418 L CA 4.065 58.905 54.840 0.000 0.000 0.749 418 L CB -0.657 41.402 42.059 0.000 0.000 0.890 418 L HN 0.613 8.669 8.230 0.000 0.174 0.431 419 T N -3.311 111.243 114.554 0.000 0.000 2.635 419 T HA -0.437 nan 4.350 nan 0.000 0.267 419 T C 2.136 176.836 174.700 0.000 0.000 1.040 419 T CA 4.054 66.154 62.100 0.000 0.000 1.156 419 T CB -0.877 67.991 68.868 0.000 0.000 0.863 419 T HN -0.134 8.106 8.240 0.000 0.000 0.430 420 N N 1.470 120.170 118.700 0.000 0.000 2.244 420 N HA -0.152 nan 4.740 nan 0.000 0.183 420 N C 2.187 177.697 175.510 0.000 0.000 1.016 420 N CA 2.808 55.858 53.050 0.000 0.000 0.866 420 N CB -0.780 37.708 38.487 0.000 0.000 0.980 420 N HN 0.057 8.438 8.380 0.000 0.000 0.430 421 S N 2.180 117.880 115.700 0.000 0.000 2.368 421 S HA -0.257 nan 4.470 nan 0.000 0.225 421 S C 1.804 176.404 174.600 0.000 0.000 1.030 421 S CA 4.318 62.518 58.200 0.000 0.000 0.999 421 S CB -0.112 63.088 63.200 0.000 0.000 0.844 421 S HN -0.222 8.088 8.310 0.000 0.000 0.459 422 I N 1.638 122.208 120.570 0.000 0.000 2.226 422 I HA -0.560 nan 4.170 nan 0.000 0.245 422 I C 1.537 177.654 176.117 0.000 0.000 1.100 422 I CA 4.222 65.522 61.300 0.000 0.000 1.374 422 I CB -0.237 37.763 38.000 0.000 0.000 1.057 422 I HN 0.110 8.320 8.210 0.000 0.000 0.413 423 K N -1.123 119.277 120.400 0.000 0.000 2.097 423 K HA -0.365 nan 4.320 nan 0.000 0.206 423 K C 2.248 178.848 176.600 0.000 0.000 1.049 423 K CA 3.532 59.819 56.287 0.000 0.000 0.933 423 K CB -0.372 32.128 32.500 0.000 0.000 0.717 423 K HN -0.275 7.975 8.250 0.000 0.000 0.442 424 A N -0.605 122.215 122.820 0.000 0.000 1.873 424 A HA -0.247 nan 4.320 nan 0.000 0.215 424 A C 2.162 179.746 177.584 0.000 0.000 1.186 424 A CA 3.090 55.127 52.037 0.000 0.000 0.616 424 A CB -0.749 18.251 19.000 0.000 0.000 0.823 424 A HN -0.022 8.034 8.150 0.000 0.095 0.442 425 N N -1.531 117.169 118.700 0.000 0.000 2.104 425 N HA -0.394 nan 4.740 nan 0.000 0.190 425 N C 2.021 177.531 175.510 0.000 0.000 1.024 425 N CA 2.974 56.024 53.050 0.000 0.000 0.853 425 N CB -0.616 37.871 38.487 0.000 0.000 1.008 425 N HN -0.078 8.302 8.380 0.000 0.000 0.424 426 E N 0.117 120.317 120.200 0.000 0.000 2.033 426 E HA -0.402 nan 4.350 nan 0.000 0.199 426 E C 2.087 178.688 176.600 0.000 0.000 1.011 426 E CA 3.683 60.083 56.400 0.000 0.000 0.815 426 E CB 0.057 29.757 29.700 0.000 0.000 0.755 426 E HN -0.073 8.276 8.360 0.000 0.012 0.451 427 T N -2.536 112.018 114.554 0.000 0.000 2.867 427 T HA -0.211 nan 4.350 nan 0.000 0.268 427 T C 2.473 177.173 174.700 0.000 0.000 1.057 427 T CA 4.014 66.115 62.100 0.000 0.000 1.136 427 T CB -0.792 68.076 68.868 0.000 0.000 0.874 427 T HN -0.398 7.842 8.240 0.000 0.000 0.466 428 N N 2.906 121.607 118.700 0.000 0.000 2.142 428 N HA -0.163 nan 4.740 nan 0.000 0.186 428 N C 1.824 177.335 175.510 0.001 0.000 1.023 428 N CA 2.956 56.006 53.050 0.001 0.000 0.852 428 N CB -0.494 37.993 38.487 0.000 0.000 0.998 428 N HN -0.089 8.280 8.380 0.000 0.012 0.424 429 I N 0.444 121.014 120.570 0.001 0.000 2.179 429 I HA -0.532 nan 4.170 nan 0.000 0.242 429 I C 1.258 177.376 176.117 0.001 0.000 1.088 429 I CA 4.366 65.666 61.300 0.001 0.000 1.357 429 I CB -0.311 37.689 38.000 0.000 0.000 1.051 429 I HN 0.369 8.579 8.210 0.000 0.000 0.409 430 A N -0.984 121.836 122.820 0.001 0.000 1.917 430 A HA -0.438 nan 4.320 nan 0.000 0.219 430 A C 2.192 179.776 177.584 0.001 0.000 1.182 430 A CA 3.459 55.496 52.037 0.001 0.000 0.633 430 A CB -1.022 17.978 19.000 0.000 0.000 0.819 430 A HN -0.042 8.109 8.150 0.000 0.000 0.448 431 S N -1.107 114.593 115.700 0.001 0.000 2.348 431 S HA -0.292 nan 4.470 nan 0.000 0.221 431 S C 1.955 176.556 174.600 0.001 0.000 1.033 431 S CA 4.252 62.452 58.200 0.001 0.000 1.010 431 S CB -0.111 63.090 63.200 0.001 0.000 0.891 431 S HN -0.381 7.851 8.310 0.001 0.078 0.442 432 V N 1.699 121.614 119.914 0.001 0.000 2.469 432 V HA -0.411 nan 4.120 nan 0.000 0.251 432 V C 1.254 177.348 176.094 0.001 0.000 1.064 432 V CA 3.591 65.891 62.300 0.001 0.000 1.066 432 V CB -0.506 31.317 31.823 0.001 0.000 0.667 432 V HN 0.107 8.298 8.190 0.001 0.000 0.461 433 T N 1.814 116.368 114.554 0.001 0.000 2.821 433 T HA -0.322 nan 4.350 nan 0.000 0.267 433 T C 1.621 176.321 174.700 0.001 0.000 1.046 433 T CA 4.788 66.888 62.100 0.001 0.000 1.139 433 T CB -0.455 68.414 68.868 0.001 0.000 0.871 433 T HN 0.082 8.216 8.240 0.001 0.106 0.454 434 Q N 1.611 121.411 119.800 0.001 0.000 2.046 434 Q HA -0.352 nan 4.340 nan 0.000 0.200 434 Q C 2.044 178.044 176.000 0.001 0.000 0.975 434 Q CA 3.629 59.433 55.803 0.001 0.000 0.836 434 Q CB -0.274 28.464 28.738 0.001 0.000 0.896 434 Q HN -0.324 7.849 8.270 0.001 0.097 0.428 435 E N -0.058 120.143 120.200 0.001 0.000 2.110 435 E HA -0.325 nan 4.350 nan 0.000 0.193 435 E C 2.612 179.212 176.600 0.001 0.000 0.988 435 E CA 3.210 59.610 56.400 0.001 0.000 0.804 435 E CB -0.101 29.600 29.700 0.001 0.000 0.745 435 E HN -0.476 7.885 8.360 0.001 0.000 0.458 436 V N -0.872 119.042 119.914 0.001 0.000 2.667 436 V HA -0.335 nan 4.120 nan 0.000 0.252 436 V C 1.825 177.919 176.094 0.001 0.000 1.065 436 V CA 3.941 66.242 62.300 0.001 0.000 1.083 436 V CB -1.058 30.766 31.823 0.001 0.000 0.692 436 V HN 0.096 8.196 8.190 0.001 0.090 0.468 437 N N -0.958 117.743 118.700 0.001 0.000 2.250 437 N HA -0.162 nan 4.740 nan 0.000 0.181 437 N C 2.155 177.666 175.510 0.001 0.000 1.017 437 N CA 3.240 56.290 53.050 0.001 0.000 0.866 437 N CB 0.297 38.784 38.487 0.001 0.000 0.985 437 N HN -0.140 8.106 8.380 0.001 0.134 0.429 438 T N 3.316 117.871 114.554 0.001 0.000 2.737 438 T HA -0.201 nan 4.350 nan 0.000 0.265 438 T C 1.378 176.079 174.700 0.002 0.000 1.038 438 T CA 4.532 66.632 62.100 0.002 0.000 1.144 438 T CB -0.394 68.475 68.868 0.002 0.000 0.866 438 T HN -0.168 7.996 8.240 0.001 0.077 0.434 439 A N 1.342 124.163 122.820 0.002 0.000 1.902 439 A HA -0.302 nan 4.320 nan 0.000 0.217 439 A C 1.635 179.221 177.584 0.002 0.000 1.181 439 A CA 3.315 55.353 52.037 0.002 0.000 0.623 439 A CB -0.817 18.184 19.000 0.002 0.000 0.818 439 A HN 0.230 8.381 8.150 0.002 0.000 0.443 440 K N -1.959 118.443 120.400 0.002 0.000 2.113 440 K HA -0.395 nan 4.320 nan 0.000 0.208 440 K C 2.602 179.203 176.600 0.002 0.000 1.047 440 K CA 3.274 59.562 56.287 0.002 0.000 0.928 440 K CB -0.241 32.260 32.500 0.001 0.000 0.716 440 K HN -0.473 7.778 8.250 0.002 0.000 0.446 441 G N -2.042 106.759 108.800 0.002 0.000 2.394 441 G HA2 -0.256 nan 3.960 nan 0.000 0.215 441 G HA3 -0.256 nan 3.960 nan 0.000 0.215 441 G C 1.202 176.104 174.900 0.003 0.000 1.165 441 G CA 1.769 46.870 45.100 0.002 0.000 0.784 441 G HN -0.438 7.748 8.290 0.002 0.105 0.535 442 N N 2.492 121.194 118.700 0.003 0.000 2.166 442 N HA -0.237 nan 4.740 nan 0.000 0.186 442 N C 2.471 177.983 175.510 0.004 0.000 1.019 442 N CA 2.782 55.834 53.050 0.003 0.000 0.856 442 N CB -0.037 38.452 38.487 0.003 0.000 0.993 442 N HN -0.351 7.945 8.380 0.003 0.085 0.426 443 I N -2.350 118.222 120.570 0.004 0.000 2.546 443 I HA -0.199 nan 4.170 nan 0.000 0.255 443 I C 1.434 177.553 176.117 0.004 0.000 1.163 443 I CA 3.369 64.671 61.300 0.004 0.000 1.457 443 I CB -0.211 37.791 38.000 0.003 0.000 1.092 443 I HN 0.034 8.130 8.210 0.003 0.116 0.434 444 S N 1.338 117.040 115.700 0.003 0.000 2.383 444 S HA -0.264 nan 4.470 nan 0.000 0.227 444 S C 2.343 176.945 174.600 0.004 0.000 1.026 444 S CA 3.938 62.140 58.200 0.003 0.000 0.981 444 S CB -0.487 62.714 63.200 0.002 0.000 0.818 444 S HN -0.174 8.048 8.310 0.003 0.089 0.472 445 S N 2.364 118.067 115.700 0.004 0.000 2.406 445 S HA -0.195 nan 4.470 nan 0.000 0.228 445 S C 1.884 176.488 174.600 0.007 0.000 1.020 445 S CA 3.365 61.568 58.200 0.005 0.000 0.965 445 S CB -0.357 62.846 63.200 0.005 0.000 0.798 445 S HN -0.354 7.951 8.310 0.004 0.007 0.488 446 L N 2.529 123.756 121.223 0.007 0.000 2.056 446 L HA -0.383 nan 4.340 nan 0.000 0.207 446 L C 1.995 178.871 176.870 0.009 0.000 1.078 446 L CA 3.067 57.912 54.840 0.008 0.000 0.749 446 L CB -0.492 41.572 42.059 0.008 0.000 0.901 446 L HN -0.113 8.018 8.230 0.006 0.103 0.433 447 Q N -1.713 118.091 119.800 0.007 0.000 2.170 447 Q HA -0.336 nan 4.340 nan 0.000 0.203 447 Q C 3.014 179.017 176.000 0.005 0.000 0.976 447 Q CA 3.349 59.156 55.803 0.006 0.000 0.858 447 Q CB -0.412 28.328 28.738 0.004 0.000 0.907 447 Q HN 0.397 8.670 8.270 0.006 0.000 0.433 448 G N -0.831 107.972 108.800 0.005 0.000 2.403 448 G HA2 -0.304 nan 3.960 nan 0.000 0.216 448 G HA3 -0.304 nan 3.960 nan 0.000 0.216 448 G C 0.845 175.749 174.900 0.007 0.000 1.154 448 G CA 1.539 46.641 45.100 0.004 0.000 0.784 448 G HN -0.464 7.816 8.290 0.005 0.013 0.538 449 D N 2.657 123.063 120.400 0.011 0.000 2.117 449 D HA -0.161 nan 4.640 nan 0.000 0.197 449 D C 2.627 178.941 176.300 0.023 0.000 0.987 449 D CA 3.289 57.300 54.000 0.018 0.000 0.829 449 D CB -0.236 40.576 40.800 0.019 0.000 0.961 449 D HN -0.229 8.077 8.370 0.010 0.070 0.460 450 V N 0.208 120.133 119.914 0.019 0.000 2.548 450 V HA -0.333 nan 4.120 nan 0.000 0.249 450 V C 2.212 178.316 176.094 0.016 0.000 1.055 450 V CA 3.929 66.243 62.300 0.022 0.000 1.065 450 V CB -0.540 31.294 31.823 0.018 0.000 0.681 450 V HN -0.018 8.181 8.190 0.016 0.000 0.462 451 Q N -0.463 119.341 119.800 0.007 0.000 2.084 451 Q HA -0.365 nan 4.340 nan 0.000 0.202 451 Q C 2.069 178.063 176.000 -0.010 0.000 0.978 451 Q CA 3.298 59.099 55.803 -0.002 0.000 0.844 451 Q CB -0.502 28.233 28.738 -0.005 0.000 0.898 451 Q HN -0.023 8.172 8.270 0.008 0.079 0.426 452 A N -0.032 122.785 122.820 -0.005 0.000 1.865 452 A HA -0.279 nan 4.320 nan 0.000 0.217 452 A C 2.044 179.614 177.584 -0.023 0.000 1.191 452 A CA 3.015 55.044 52.037 -0.014 0.000 0.623 452 A CB -0.673 18.328 19.000 0.002 0.000 0.826 452 A HN -0.298 7.853 8.150 0.003 0.000 0.444 453 L N -3.528 117.709 121.223 0.023 0.000 2.083 453 L HA -0.423 nan 4.340 nan 0.000 0.209 453 L C 3.245 180.120 176.870 0.008 0.000 1.083 453 L CA 2.787 57.670 54.840 0.072 0.000 0.752 453 L CB -0.212 41.929 42.059 0.137 0.000 0.899 453 L HN -0.419 7.831 8.230 0.034 0.000 0.433 454 Q N -1.095 118.704 119.800 -0.001 0.000 2.119 454 Q HA -0.266 nan 4.340 nan 0.000 0.201 454 Q C 2.589 178.549 176.000 -0.066 0.000 0.972 454 Q CA 2.920 58.714 55.803 -0.015 0.000 0.847 454 Q CB -0.072 28.663 28.738 -0.005 0.000 0.903 454 Q HN -0.032 8.229 8.270 0.008 0.014 0.433 455 E N -2.235 117.915 120.200 -0.083 0.000 2.489 455 E HA -0.023 nan 4.350 nan 0.000 0.193 455 E C 0.034 176.530 176.600 -0.174 0.000 1.057 455 E CA 0.290 56.629 56.400 -0.102 0.000 0.866 455 E CB -0.951 28.705 29.700 -0.073 0.000 0.916 455 E HN -0.303 7.925 8.360 -0.066 0.092 0.500 456 A N -0.705 121.941 122.820 -0.290 0.000 2.014 456 A HA -0.028 nan 4.320 nan 0.000 0.218 456 A C 0.532 177.806 177.584 -0.518 0.000 1.163 456 A CA 0.510 52.237 52.037 -0.516 0.000 0.652 456 A CB 0.272 18.662 19.000 -1.016 0.000 0.808 456 A HN -0.503 7.302 8.150 -0.268 0.184 0.449 457 G N -2.212 106.360 108.800 -0.381 0.000 2.212 457 G HA2 -0.389 nan 3.960 nan 0.000 0.255 457 G HA3 -0.389 nan 3.960 nan 0.000 0.255 457 G C -0.366 174.450 174.900 -0.140 0.000 1.062 457 G CA -0.110 44.862 45.100 -0.213 0.000 0.815 457 G HN -0.112 7.957 8.290 -0.324 0.026 0.497 458 Y N -0.767 119.527 120.300 -0.011 0.000 2.426 458 Y HA -0.173 nan 4.550 nan 0.000 0.344 458 Y C 0.843 176.740 175.900 -0.006 0.000 1.256 458 Y CA -0.532 57.566 58.100 -0.003 0.000 1.451 458 Y CB 0.755 39.220 38.460 0.009 0.000 1.342 458 Y HN -0.275 7.836 8.280 -0.281 0.000 0.600 459 I N -0.007 120.684 120.570 0.201 0.000 2.562 459 I HA 0.551 nan 4.170 nan 0.000 0.301 459 I C -1.721 174.496 176.117 0.166 0.000 1.003 459 I CA -2.372 58.994 61.300 0.110 0.000 1.127 459 I CB 0.862 38.870 38.000 0.012 0.000 1.304 459 I HN -0.016 8.342 8.210 0.247 0.000 0.446 460 P HA 0.288 nan 4.420 nan 0.000 0.282 460 P C -1.186 176.284 177.300 0.284 0.000 1.259 460 P CA -0.891 62.316 63.100 0.178 0.000 0.826 460 P CB 0.945 32.724 31.700 0.130 0.000 1.064 461 E N 1.249 121.534 120.200 0.143 0.000 2.604 461 E HA -0.236 nan 4.350 nan 0.000 0.267 461 E C -0.826 175.733 176.600 -0.068 0.000 0.970 461 E CA 0.300 56.720 56.400 0.032 0.000 0.956 461 E CB 0.357 30.035 29.700 -0.038 0.000 0.939 461 E HN 0.002 8.416 8.360 0.089 0.000 0.465 462 A N 6.276 128.777 122.820 -0.532 0.000 2.322 462 A HA 0.276 nan 4.320 nan 0.000 0.269 462 A C -2.044 175.119 177.584 -0.703 0.000 1.094 462 A CA -1.330 49.975 52.037 -1.220 0.000 0.807 462 A CB -0.109 17.623 19.000 -2.114 0.000 1.047 462 A HN 0.167 7.998 8.150 -0.531 0.000 0.487 463 P HA -0.108 nan 4.420 nan 0.000 0.264 463 P C -1.217 175.921 177.300 -0.269 0.000 1.179 463 P CA 0.232 63.080 63.100 -0.420 0.000 0.763 463 P CB 0.463 31.906 31.700 -0.429 0.000 0.806 464 R N 4.273 124.695 120.500 -0.129 0.000 2.346 464 R HA 0.106 nan 4.340 nan 0.000 0.309 464 R C -0.813 175.481 176.300 -0.009 0.000 1.119 464 R CA 0.178 56.240 56.100 -0.063 0.000 1.112 464 R CB 0.244 30.507 30.300 -0.061 0.000 1.132 464 R HN 0.347 8.549 8.270 -0.113 0.000 0.538 465 D N 2.577 123.004 120.400 0.044 0.000 2.712 465 D HA 0.010 nan 4.640 nan 0.000 0.300 465 D C 0.586 176.918 176.300 0.054 0.000 1.521 465 D CA -0.510 53.524 54.000 0.057 0.000 0.790 465 D CB 0.054 40.905 40.800 0.086 0.000 1.155 465 D HN 0.023 8.440 8.370 0.078 0.000 0.456 466 G N -0.532 108.292 108.800 0.039 0.000 2.189 466 G HA2 -0.400 nan 3.960 nan 0.000 0.267 466 G HA3 -0.400 nan 3.960 nan 0.000 0.267 466 G C -0.652 174.255 174.900 0.011 0.000 0.975 466 G CA 0.454 45.565 45.100 0.019 0.000 0.644 466 G HN -0.005 8.305 8.290 0.033 0.000 0.537 467 Q N -0.398 119.422 119.800 0.034 0.000 2.297 467 Q HA 0.151 nan 4.340 nan 0.000 0.268 467 Q C -1.427 174.521 176.000 -0.087 0.000 1.045 467 Q CA -1.513 54.249 55.803 -0.069 0.000 0.861 467 Q CB 2.179 30.812 28.738 -0.176 0.000 1.344 467 Q HN -0.616 7.834 8.270 0.105 -0.116 0.452 468 A N 1.806 124.516 122.820 -0.183 0.000 2.309 468 A HA 0.305 nan 4.320 nan 0.000 0.298 468 A C -1.584 175.839 177.584 -0.268 0.000 1.165 468 A CA -0.413 51.557 52.037 -0.111 0.000 0.821 468 A CB 1.191 20.157 19.000 -0.057 0.000 1.102 468 A HN 0.246 8.287 8.150 -0.181 0.000 0.500 469 Y N -0.407 119.886 120.300 -0.012 0.000 2.536 469 Y HA 0.658 nan 4.550 nan 0.000 0.347 469 Y C -0.617 175.409 175.900 0.211 0.000 1.000 469 Y CA -0.940 57.211 58.100 0.085 0.000 1.051 469 Y CB 3.404 41.841 38.460 -0.037 0.000 1.259 469 Y HN -0.175 8.196 8.280 0.153 0.000 0.468 470 V N -2.992 117.228 119.914 0.510 0.000 3.141 470 V HA 0.588 nan 4.120 nan 0.000 0.312 470 V C -1.912 174.433 176.094 0.419 0.000 1.157 470 V CA -3.058 59.478 62.300 0.394 0.000 1.041 470 V CB 4.298 36.188 31.823 0.111 0.000 1.071 470 V HN 0.995 9.517 8.190 0.552 0.000 0.441 471 R N 0.805 121.393 120.500 0.146 0.000 2.221 471 R HA 0.630 nan 4.340 nan 0.000 0.327 471 R C -0.797 175.457 176.300 -0.077 0.000 1.033 471 R CA -0.679 55.347 56.100 -0.124 0.000 0.887 471 R CB -0.324 29.816 30.300 -0.267 0.000 1.057 471 R HN 0.271 8.612 8.270 0.119 0.000 0.455 472 K N 5.343 125.706 120.400 -0.061 0.000 2.535 472 K HA 0.141 nan 4.320 nan 0.000 0.251 472 K C -1.722 174.859 176.600 -0.032 0.000 0.942 472 K CA -0.462 55.817 56.287 -0.013 0.000 0.798 472 K CB 2.797 35.351 32.500 0.090 0.000 1.267 472 K HN -0.088 8.109 8.250 -0.088 0.000 0.434 473 D N 3.973 124.352 120.400 -0.035 0.000 2.894 473 D HA -0.320 nan 4.640 nan 0.000 0.216 473 D C 1.041 177.306 176.300 -0.058 0.000 1.245 473 D CA 1.093 55.071 54.000 -0.035 0.000 0.728 473 D CB -0.883 39.914 40.800 -0.005 0.000 0.924 473 D HN 0.734 9.085 8.370 -0.033 0.000 0.395 474 G N -1.482 107.255 108.800 -0.104 0.000 2.530 474 G HA2 -0.456 nan 3.960 nan 0.000 0.247 474 G HA3 -0.456 nan 3.960 nan 0.000 0.247 474 G C -0.518 174.287 174.900 -0.158 0.000 1.067 474 G CA 0.652 45.677 45.100 -0.126 0.000 0.650 474 G HN 0.388 8.609 8.290 -0.115 0.000 0.531 475 E N 0.765 120.906 120.200 -0.098 0.000 2.312 475 E HA 0.061 nan 4.350 nan 0.000 0.259 475 E C -1.111 175.449 176.600 -0.068 0.000 1.122 475 E CA -1.247 55.128 56.400 -0.043 0.000 0.922 475 E CB 1.345 31.078 29.700 0.056 0.000 1.109 475 E HN -0.480 7.776 8.360 -0.051 0.074 0.442 476 W N -1.490 119.850 121.300 0.067 0.000 2.329 476 W HA 0.337 nan 4.660 nan 0.000 0.312 476 W C -0.334 176.357 176.519 0.288 0.000 1.054 476 W CA -0.825 56.591 57.345 0.117 0.000 1.245 476 W CB 1.319 30.745 29.460 -0.057 0.000 1.255 476 W HN -0.095 8.223 8.180 0.229 0.000 0.436 477 V N 4.841 125.110 119.914 0.591 0.000 2.630 477 V HA 0.304 nan 4.120 nan 0.000 0.305 477 V C -0.790 175.539 176.094 0.392 0.000 1.046 477 V CA -2.275 60.308 62.300 0.471 0.000 0.934 477 V CB 2.789 34.853 31.823 0.402 0.000 1.003 477 V HN 0.698 9.214 8.190 0.544 0.000 0.451 478 L N 2.460 123.758 121.223 0.125 0.000 2.462 478 L HA -0.067 nan 4.340 nan 0.000 0.272 478 L C 1.316 178.224 176.870 0.064 0.000 1.166 478 L CA 0.720 55.452 54.840 -0.180 0.000 0.880 478 L CB -0.437 41.505 42.059 -0.195 0.000 1.142 478 L HN 0.324 8.641 8.230 0.145 0.000 0.473 479 L N 6.742 127.983 121.223 0.030 0.000 2.042 479 L HA -0.352 nan 4.340 nan 0.000 0.210 479 L C 0.888 177.873 176.870 0.192 0.000 1.076 479 L CA 3.211 58.160 54.840 0.181 0.000 0.749 479 L CB 0.088 42.187 42.059 0.066 0.000 0.893 479 L HN 0.712 8.749 8.230 -0.139 0.110 0.432 480 S N -2.510 113.210 115.700 0.033 0.000 2.462 480 S HA -0.327 nan 4.470 nan 0.000 0.243 480 S C 1.070 175.654 174.600 -0.026 0.000 1.003 480 S CA 2.573 60.775 58.200 0.004 0.000 0.970 480 S CB -0.618 62.556 63.200 -0.044 0.000 0.762 480 S HN 0.354 8.633 8.310 -0.042 0.006 0.510 481 T N 1.710 116.214 114.554 -0.084 0.000 3.160 481 T HA -0.059 nan 4.350 nan 0.000 0.257 481 T C 0.224 174.593 174.700 -0.552 0.000 1.147 481 T CA 2.541 64.444 62.100 -0.328 0.000 1.064 481 T CB -0.052 68.536 68.868 -0.467 0.000 0.949 481 T HN -0.455 7.602 8.240 -0.018 0.173 0.526 482 F N -2.792 117.154 119.950 -0.006 0.000 2.729 482 F HA 0.144 nan 4.527 nan 0.000 0.304 482 F C 0.010 175.809 175.800 -0.003 0.000 1.008 482 F CA 0.507 58.507 58.000 0.001 0.000 1.188 482 F CB 1.593 40.598 39.000 0.008 0.000 0.980 482 F HN 0.137 8.328 8.300 0.143 0.195 0.627 483 L N 0.000 121.332 121.223 0.182 0.000 2.949 483 L HA 0.000 nan 4.340 nan 0.000 0.249 483 L CA 0.000 54.897 54.840 0.094 0.000 0.813 483 L CB 0.000 42.105 42.059 0.077 0.000 0.961 483 L HN 0.000 8.358 8.230 0.213 0.000 0.502