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 3ga9_1_S DATA FIRST_RESID 352 DATA SEQUENCE TTHFVIIDRD GTVVSSTNTL SNFFGTGKYT AGFFLNNQLQ NXXXXXXXXX DATA SEQUENCE EPGKRSRTFX APTVLKKDGE TIGIGSPGGN RIPQILTPIL DKYTHGKGSL DATA SEQUENCE QDIINEYRFT FEKNTAYTEI QLSSEVKNEL SRKGLNVKKK VSPAFFGGVQ DATA SEQUENCE ALIKDERDNV ITGAGDGRRN GTWKSN 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 352 T HA 0.000 nan 4.350 nan 0.000 0.228 352 T C 0.000 174.727 174.700 0.045 0.000 1.109 352 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 352 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 353 T N 1.302 115.898 114.554 0.071 0.000 2.982 353 T HA 0.548 4.898 4.350 0.000 0.000 0.321 353 T C -2.149 172.632 174.700 0.135 0.000 1.229 353 T CA -0.569 61.599 62.100 0.114 0.000 1.044 353 T CB 1.385 70.324 68.868 0.118 0.000 1.184 353 T HN 0.714 nan 8.240 nan 0.000 0.477 354 H N 3.580 122.690 119.070 0.068 0.000 2.637 354 H HA 0.702 5.258 4.556 0.000 0.000 0.363 354 H C -1.433 173.953 175.328 0.096 0.000 1.131 354 H CA -0.595 55.454 56.048 0.002 0.000 1.183 354 H CB 1.424 31.161 29.762 -0.043 0.000 1.637 354 H HN 0.644 nan 8.280 nan 0.000 0.531 355 F N 1.881 121.470 119.950 -0.601 0.000 2.662 355 F HA 0.674 5.201 4.527 -0.000 0.000 0.312 355 F C -2.073 173.547 175.800 -0.299 0.000 1.113 355 F CA -0.841 57.000 58.000 -0.265 0.000 0.951 355 F CB 1.103 40.025 39.000 -0.130 0.000 1.344 355 F HN 0.145 nan 8.300 nan 0.000 0.462 356 V N 2.846 122.847 119.914 0.144 0.000 2.760 356 V HA 0.563 4.683 4.120 0.000 0.000 0.309 356 V C -0.637 175.574 176.094 0.194 0.000 1.077 356 V CA -0.708 61.639 62.300 0.078 0.000 0.910 356 V CB 1.925 33.786 31.823 0.065 0.000 1.008 356 V HN 0.770 nan 8.190 nan 0.000 0.424 357 I N 4.936 125.597 120.570 0.152 0.000 2.582 357 I HA 0.575 4.745 4.170 0.000 0.000 0.292 357 I C -1.085 175.077 176.117 0.075 0.000 1.066 357 I CA -0.568 60.813 61.300 0.135 0.000 1.053 357 I CB 2.438 40.535 38.000 0.161 0.000 1.241 357 I HN 0.414 nan 8.210 nan 0.000 0.421 358 I N 4.825 125.433 120.570 0.063 0.000 2.447 358 I HA 0.243 4.413 4.170 0.000 0.000 0.287 358 I C -0.862 175.280 176.117 0.042 0.000 1.023 358 I CA -0.614 60.711 61.300 0.042 0.000 1.083 358 I CB 1.902 39.920 38.000 0.030 0.000 1.245 358 I HN 0.583 nan 8.210 nan 0.000 0.434 359 D N 5.217 125.637 120.400 0.033 0.000 2.478 359 D HA 0.317 4.957 4.640 0.000 0.000 0.263 359 D C 1.008 177.322 176.300 0.024 0.000 1.153 359 D CA -0.609 53.409 54.000 0.029 0.000 1.038 359 D CB 0.817 41.632 40.800 0.025 0.000 1.120 359 D HN 0.299 nan 8.370 nan 0.000 0.564 360 R N -0.761 119.751 120.500 0.021 0.000 2.134 360 R HA -0.195 4.145 4.340 0.000 0.000 0.248 360 R C 0.299 176.608 176.300 0.015 0.000 1.143 360 R CA 2.271 58.382 56.100 0.018 0.000 0.957 360 R CB -0.493 29.816 30.300 0.015 0.000 0.867 360 R HN 0.672 nan 8.270 nan 0.000 0.441 361 D N -1.635 118.773 120.400 0.014 0.000 2.561 361 D HA 0.181 4.821 4.640 0.000 0.000 0.232 361 D C 0.630 176.936 176.300 0.011 0.000 1.198 361 D CA 0.387 54.393 54.000 0.011 0.000 0.826 361 D CB 0.561 41.366 40.800 0.009 0.000 0.992 361 D HN 0.284 nan 8.370 nan 0.000 0.490 362 G N 0.026 108.833 108.800 0.013 0.000 2.168 362 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 362 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 362 G C 0.410 175.316 174.900 0.010 0.000 0.997 362 G CA 0.407 45.514 45.100 0.011 0.000 0.708 362 G HN 0.430 nan 8.290 nan 0.000 0.520 363 T N 0.127 114.688 114.554 0.012 0.000 2.888 363 T HA 0.404 4.754 4.350 0.000 0.000 0.301 363 T C 0.341 175.050 174.700 0.014 0.000 1.001 363 T CA 0.527 62.633 62.100 0.011 0.000 1.147 363 T CB 2.148 71.024 68.868 0.013 0.000 0.931 363 T HN 0.926 nan 8.240 nan 0.000 0.541 364 V N 5.360 125.280 119.914 0.009 0.000 2.459 364 V HA 0.661 4.781 4.120 0.000 0.000 0.295 364 V C -0.638 175.458 176.094 0.003 0.000 1.029 364 V CA -0.489 61.816 62.300 0.008 0.000 0.874 364 V CB 1.647 33.470 31.823 -0.001 0.000 0.985 364 V HN 0.668 nan 8.190 nan 0.000 0.438 365 V N 5.689 125.608 119.914 0.007 0.000 2.555 365 V HA 0.667 4.787 4.120 0.000 0.000 0.302 365 V C -0.079 175.960 176.094 -0.092 0.000 1.038 365 V CA -0.189 62.098 62.300 -0.022 0.000 0.887 365 V CB 1.984 33.827 31.823 0.032 0.000 0.991 365 V HN 0.949 nan 8.190 nan 0.000 0.434 366 S N 3.272 118.880 115.700 -0.153 0.000 2.733 366 S HA 0.710 5.180 4.470 0.000 0.000 0.294 366 S C -0.905 173.499 174.600 -0.328 0.000 1.149 366 S CA -0.329 57.748 58.200 -0.204 0.000 1.034 366 S CB 1.381 64.586 63.200 0.007 0.000 1.015 366 S HN 0.852 nan 8.310 nan 0.000 0.486 367 S N 2.797 117.999 115.700 -0.829 0.000 2.546 367 S HA 0.738 5.208 4.470 0.000 0.000 0.272 367 S C -1.120 172.989 174.600 -0.819 0.000 1.140 367 S CA -0.366 57.376 58.200 -0.763 0.000 0.920 367 S CB 1.911 64.536 63.200 -0.959 0.000 1.083 367 S HN 0.828 nan 8.310 nan 0.000 0.476 368 T N 3.626 118.025 114.554 -0.258 0.000 2.879 368 T HA 0.640 4.990 4.350 0.000 0.000 0.290 368 T C -1.449 173.237 174.700 -0.024 0.000 0.993 368 T CA -0.646 61.424 62.100 -0.050 0.000 0.975 368 T CB 0.600 69.594 68.868 0.210 0.000 0.981 368 T HN 0.589 nan 8.240 nan 0.000 0.439 369 N N 2.183 120.892 118.700 0.015 0.000 2.328 369 N HA 0.796 5.536 4.740 0.000 0.000 0.299 369 N C -0.949 174.579 175.510 0.029 0.000 1.179 369 N CA -0.481 52.589 53.050 0.033 0.000 0.793 369 N CB 2.168 40.697 38.487 0.070 0.000 1.366 369 N HN 0.742 nan 8.380 nan 0.000 0.493 370 T N -0.432 114.133 114.554 0.020 0.000 2.770 370 T HA 0.363 4.713 4.350 0.000 0.000 0.323 370 T C -0.664 174.042 174.700 0.011 0.000 1.683 370 T CA -0.443 61.657 62.100 0.001 0.000 1.024 370 T CB 0.398 69.252 68.868 -0.023 0.000 1.557 370 T HN 0.306 nan 8.240 nan 0.000 0.494 371 L N 2.069 123.291 121.223 -0.002 0.000 2.766 371 L HA 0.323 4.663 4.340 0.000 0.000 0.242 371 L C 1.441 178.310 176.870 -0.002 0.000 1.136 371 L CA 0.040 54.898 54.840 0.028 0.000 0.933 371 L CB -0.072 42.019 42.059 0.053 0.000 1.241 371 L HN 0.869 nan 8.230 nan 0.000 0.522 372 S N -0.435 115.235 115.700 -0.050 0.000 4.159 372 S HA -0.228 4.242 4.470 0.000 0.000 0.545 372 S C 0.511 175.015 174.600 -0.161 0.000 1.865 372 S CA 1.389 59.539 58.200 -0.082 0.000 4.250 372 S CB -0.840 62.339 63.200 -0.034 0.000 0.206 372 S HN 0.495 nan 8.310 nan 0.000 0.454 373 N N 2.286 120.921 118.700 -0.109 0.000 2.415 373 N HA 0.355 5.095 4.740 0.000 0.000 0.248 373 N C -0.319 175.090 175.510 -0.168 0.000 1.271 373 N CA 0.216 53.176 53.050 -0.149 0.000 0.913 373 N CB -0.322 38.165 38.487 0.001 0.000 1.129 373 N HN 0.317 nan 8.380 nan 0.000 0.444 374 F N 1.044 120.966 119.950 -0.045 0.000 2.593 374 F HA -0.009 4.518 4.527 -0.000 0.000 0.393 374 F C 1.021 176.772 175.800 -0.081 0.000 1.037 374 F CA 0.221 58.114 58.000 -0.178 0.000 1.195 374 F CB -0.946 37.989 39.000 -0.109 0.000 1.034 374 F HN 0.407 nan 8.300 nan 0.000 0.552 375 F N 0.098 120.029 119.950 -0.031 0.000 2.871 375 F HA -0.254 4.273 4.527 0.000 0.000 0.326 375 F C 1.554 177.339 175.800 -0.026 0.000 0.675 375 F CA 0.702 58.514 58.000 -0.314 0.000 1.188 375 F CB -1.844 36.771 39.000 -0.642 0.000 1.567 375 F HN 0.934 nan 8.300 nan 0.000 0.325 376 G N 0.639 109.531 108.800 0.153 0.000 2.583 376 G HA2 -0.408 3.552 3.960 0.000 0.000 0.292 376 G HA3 -0.408 3.552 3.960 0.000 0.000 0.292 376 G C 0.877 175.880 174.900 0.172 0.000 1.203 376 G CA 1.472 46.667 45.100 0.159 0.000 0.987 376 G HN 1.165 nan 8.290 nan 0.000 0.554 377 T N -0.895 113.772 114.554 0.187 0.000 3.118 377 T HA 0.386 4.736 4.350 0.000 0.000 0.260 377 T C 2.620 177.440 174.700 0.200 0.000 1.139 377 T CA 1.731 63.927 62.100 0.161 0.000 1.085 377 T CB -0.070 68.880 68.868 0.136 0.000 0.934 377 T HN 2.780 nan 8.240 nan 0.000 0.518 378 G N 1.240 110.230 108.800 0.318 0.000 2.205 378 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 378 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 378 G C 0.069 175.240 174.900 0.451 0.000 0.980 378 G CA 0.166 45.500 45.100 0.391 0.000 0.632 378 G HN 0.652 nan 8.290 nan 0.000 0.533 379 K N -0.282 120.303 120.400 0.308 0.000 2.326 379 K HA 0.506 4.826 4.320 0.000 0.000 0.275 379 K C -0.765 175.908 176.600 0.122 0.000 1.018 379 K CA -0.349 56.042 56.287 0.172 0.000 0.962 379 K CB 0.783 33.340 32.500 0.095 0.000 0.953 379 K HN 0.289 nan 8.250 nan 0.000 0.475 380 Y N 1.233 121.402 120.300 -0.218 0.000 2.361 380 Y HA 0.285 4.835 4.550 0.000 0.000 0.328 380 Y C -1.071 174.567 175.900 -0.436 0.000 1.044 380 Y CA -0.382 57.418 58.100 -0.500 0.000 1.085 380 Y CB 2.142 40.225 38.460 -0.628 0.000 1.194 380 Y HN 0.572 nan 8.280 nan 0.000 0.438 381 T N 4.546 118.493 114.554 -1.012 0.000 2.982 381 T HA 0.550 4.901 4.350 0.000 0.000 0.321 381 T C -0.349 173.723 174.700 -1.046 0.000 1.229 381 T CA 0.113 61.711 62.100 -0.837 0.000 1.044 381 T CB 0.965 69.516 68.868 -0.528 0.000 1.184 381 T HN 1.656 nan 8.240 nan 0.000 0.477 382 A N 1.886 124.352 122.820 -0.590 0.000 2.748 382 A HA 0.100 4.420 4.320 0.000 0.000 0.297 382 A C 1.681 179.105 177.584 -0.267 0.000 1.508 382 A CA 2.026 53.873 52.037 -0.316 0.000 0.799 382 A CB -2.137 16.804 19.000 -0.098 0.000 1.011 382 A HN 2.698 nan 8.150 nan 0.000 0.500 383 G N -3.467 104.982 108.800 -0.585 0.000 2.175 383 G HA2 0.031 3.991 3.960 0.000 0.000 0.244 383 G HA3 0.031 3.991 3.960 0.000 0.000 0.244 383 G C 0.105 174.814 174.900 -0.318 0.000 0.982 383 G CA 0.600 45.469 45.100 -0.385 0.000 0.641 383 G HN 2.388 nan 8.290 nan 0.000 0.527 384 F N -1.683 117.889 119.950 -0.631 0.000 2.613 384 F HA 0.839 5.366 4.527 0.000 0.000 0.314 384 F C -0.484 175.158 175.800 -0.263 0.000 1.075 384 F CA -2.865 54.990 58.000 -0.241 0.000 0.945 384 F CB 0.767 39.732 39.000 -0.058 0.000 1.310 384 F HN -0.098 nan 8.300 nan 0.000 0.467 385 F N 2.602 122.770 119.950 0.364 0.000 2.427 385 F HA 0.467 4.994 4.527 -0.000 0.000 0.352 385 F C 0.127 176.106 175.800 0.299 0.000 1.100 385 F CA -0.408 57.783 58.000 0.319 0.000 1.191 385 F CB 1.066 40.298 39.000 0.387 0.000 1.128 385 F HN 0.315 nan 8.300 nan 0.000 0.533 386 L N 3.993 125.425 121.223 0.347 0.000 2.331 386 L HA 0.176 4.516 4.340 0.000 0.000 0.278 386 L C 0.283 177.306 176.870 0.255 0.000 1.106 386 L CA -0.690 54.317 54.840 0.278 0.000 0.824 386 L CB 0.518 42.671 42.059 0.157 0.000 1.142 386 L HN 0.701 nan 8.230 nan 0.000 0.443 387 N N 2.500 121.323 118.700 0.204 0.000 2.305 387 N HA -0.100 4.640 4.740 0.000 0.000 0.232 387 N C -0.372 175.207 175.510 0.115 0.000 1.274 387 N CA -0.173 52.962 53.050 0.142 0.000 0.870 387 N CB 0.326 38.872 38.487 0.099 0.000 1.105 387 N HN 0.655 nan 8.380 nan 0.000 0.436 388 N N 0.699 119.451 118.700 0.086 0.000 2.419 388 N HA 0.031 4.771 4.740 0.000 0.000 0.277 388 N C -1.416 174.118 175.510 0.041 0.000 1.006 388 N CA -0.522 52.566 53.050 0.065 0.000 0.923 388 N CB 1.005 39.526 38.487 0.057 0.000 1.140 388 N HN 0.751 nan 8.380 nan 0.000 0.488 389 Q N 5.188 125.010 119.800 0.037 0.000 2.372 389 Q HA 0.227 4.567 4.340 0.000 0.000 0.259 389 Q C -0.834 175.177 176.000 0.019 0.000 0.993 389 Q CA -0.759 55.059 55.803 0.025 0.000 0.854 389 Q CB 0.838 29.591 28.738 0.025 0.000 1.231 389 Q HN 0.541 nan 8.270 nan 0.000 0.462 390 L N 3.875 125.106 121.223 0.012 0.000 2.410 390 L HA 0.103 4.443 4.340 0.000 0.000 0.273 390 L C 0.292 177.167 176.870 0.009 0.000 1.144 390 L CA 0.731 55.578 54.840 0.012 0.000 0.863 390 L CB 1.217 43.282 42.059 0.011 0.000 1.140 390 L HN 0.819 nan 8.230 nan 0.000 0.463 391 Q N 5.224 125.032 119.800 0.012 0.000 2.381 391 Q HA 0.126 4.466 4.340 0.000 0.000 0.243 391 Q C -0.792 175.211 176.000 0.005 0.000 1.154 391 Q CA 0.037 55.845 55.803 0.008 0.000 0.899 391 Q CB 0.410 29.155 28.738 0.011 0.000 1.396 391 Q HN 0.615 nan 8.270 nan 0.000 0.485 403 P HA -0.139 nan 4.420 nan 0.000 0.230 403 P C 0.776 178.077 177.300 0.002 0.000 0.853 403 P CA 1.542 64.644 63.100 0.003 0.000 1.096 403 P CB 0.002 31.703 31.700 0.003 0.000 0.677 404 G N -0.468 108.333 108.800 0.001 0.000 3.262 404 G HA2 -0.028 3.932 3.960 0.000 0.000 0.222 404 G HA3 -0.028 3.932 3.960 0.000 0.000 0.222 404 G C 0.333 175.232 174.900 -0.002 0.000 1.269 404 G CA -0.077 45.023 45.100 0.000 0.000 1.032 404 G HN 0.289 nan 8.290 nan 0.000 0.502 405 K N 0.048 120.446 120.400 -0.003 0.000 2.098 405 K HA 0.511 4.831 4.320 0.000 0.000 0.258 405 K C 0.242 176.837 176.600 -0.008 0.000 0.973 405 K CA -0.823 55.460 56.287 -0.007 0.000 0.898 405 K CB 1.001 33.496 32.500 -0.009 0.000 1.057 405 K HN 0.085 nan 8.250 nan 0.000 0.447 406 R N 0.721 121.213 120.500 -0.013 0.000 2.457 406 R HA 0.205 4.545 4.340 0.000 0.000 0.284 406 R C -0.288 175.999 176.300 -0.023 0.000 1.024 406 R CA -0.583 55.507 56.100 -0.016 0.000 1.025 406 R CB 1.442 31.730 30.300 -0.020 0.000 1.063 406 R HN 0.724 nan 8.270 nan 0.000 0.493 407 S N 1.874 117.560 115.700 -0.023 0.000 2.652 407 S HA 0.382 4.852 4.470 0.000 0.000 0.270 407 S C 0.124 174.692 174.600 -0.054 0.000 1.243 407 S CA -1.081 57.100 58.200 -0.032 0.000 0.999 407 S CB 1.032 64.219 63.200 -0.022 0.000 0.973 407 S HN 0.318 nan 8.310 nan 0.000 0.544 408 R N 0.959 121.413 120.500 -0.077 0.000 2.679 408 R HA 0.379 4.719 4.340 0.000 0.000 0.268 408 R C 0.438 176.656 176.300 -0.138 0.000 1.044 408 R CA 0.207 56.228 56.100 -0.132 0.000 1.105 408 R CB 0.037 30.229 30.300 -0.180 0.000 0.989 408 R HN 0.870 nan 8.270 nan 0.000 0.447 409 T N 1.047 115.495 114.554 -0.178 0.000 2.900 409 T HA 0.580 4.930 4.350 0.000 0.000 0.303 409 T C -0.617 173.956 174.700 -0.213 0.000 1.142 409 T CA -0.613 61.414 62.100 -0.122 0.000 1.007 409 T CB 0.713 69.551 68.868 -0.049 0.000 1.156 409 T HN 0.232 nan 8.240 nan 0.000 0.490 413 P HA 0.325 nan 4.420 nan 0.000 0.264 413 P C 0.240 177.529 177.300 -0.018 0.000 1.193 413 P CA 0.935 64.054 63.100 0.031 0.000 0.763 413 P CB 0.877 32.630 31.700 0.088 0.000 0.810 414 T N 0.179 114.709 114.554 -0.041 0.000 2.903 414 T HA 0.591 4.941 4.350 0.000 0.000 0.299 414 T C -0.994 173.687 174.700 -0.032 0.000 1.093 414 T CA -0.694 61.382 62.100 -0.040 0.000 1.002 414 T CB 1.107 69.943 68.868 -0.053 0.000 1.127 414 T HN 0.007 nan 8.240 nan 0.000 0.488 415 V N 3.484 123.382 119.914 -0.027 0.000 2.555 415 V HA 0.605 4.725 4.120 0.000 0.000 0.302 415 V C -0.906 175.174 176.094 -0.024 0.000 1.038 415 V CA -0.975 61.310 62.300 -0.026 0.000 0.887 415 V CB 1.628 33.439 31.823 -0.019 0.000 0.991 415 V HN 0.801 nan 8.190 nan 0.000 0.434 416 L N 4.347 125.554 121.223 -0.026 0.000 2.322 416 L HA 0.659 4.999 4.340 0.000 0.000 0.281 416 L C -0.244 176.620 176.870 -0.010 0.000 1.014 416 L CA -0.612 54.219 54.840 -0.015 0.000 0.815 416 L CB 1.372 43.425 42.059 -0.010 0.000 1.247 416 L HN 0.626 nan 8.230 nan 0.000 0.421 417 K N 2.647 123.044 120.400 -0.004 0.000 2.443 417 K HA 0.580 4.900 4.320 0.000 0.000 0.252 417 K C -0.729 175.871 176.600 0.001 0.000 0.933 417 K CA -0.649 55.638 56.287 -0.002 0.000 0.792 417 K CB 2.921 35.418 32.500 -0.004 0.000 1.185 417 K HN 0.446 nan 8.250 nan 0.000 0.425 418 K N 1.095 121.498 120.400 0.004 0.000 2.346 418 K HA 0.315 4.635 4.320 0.000 0.000 0.238 418 K C -1.135 175.466 176.600 0.002 0.000 1.039 418 K CA -1.036 55.252 56.287 0.002 0.000 0.861 418 K CB 1.309 33.812 32.500 0.004 0.000 1.278 418 K HN 0.515 nan 8.250 nan 0.000 0.460 419 D N -0.192 120.207 120.400 -0.000 0.000 2.389 419 D HA 0.198 4.838 4.640 0.000 0.000 0.247 419 D C 0.827 177.129 176.300 0.002 0.000 1.128 419 D CA 1.156 55.156 54.000 0.000 0.000 0.884 419 D CB 0.616 41.415 40.800 -0.001 0.000 1.194 419 D HN 0.726 nan 8.370 nan 0.000 0.441 420 G N 1.648 110.450 108.800 0.004 0.000 2.180 420 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 420 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 420 G C 0.238 175.145 174.900 0.011 0.000 0.989 420 G CA 0.694 45.797 45.100 0.007 0.000 0.692 420 G HN 0.628 nan 8.290 nan 0.000 0.526 421 E N -0.517 119.689 120.200 0.011 0.000 2.311 421 E HA 0.568 4.918 4.350 0.000 0.000 0.281 421 E C -0.883 175.722 176.600 0.007 0.000 0.905 421 E CA -0.522 55.888 56.400 0.016 0.000 0.778 421 E CB 1.238 30.959 29.700 0.036 0.000 1.240 421 E HN 0.098 nan 8.360 nan 0.000 0.410 422 T N 4.730 119.282 114.554 -0.002 0.000 2.840 422 T HA 0.522 4.872 4.350 0.000 0.000 0.287 422 T C -0.337 174.342 174.700 -0.035 0.000 0.991 422 T CA -0.474 61.618 62.100 -0.013 0.000 0.964 422 T CB 0.403 69.265 68.868 -0.010 0.000 0.954 422 T HN 0.342 nan 8.240 nan 0.000 0.438 423 I N 2.323 122.867 120.570 -0.045 0.000 2.389 423 I HA 0.592 4.762 4.170 0.000 0.000 0.288 423 I C 0.633 176.709 176.117 -0.067 0.000 0.999 423 I CA -0.833 60.416 61.300 -0.084 0.000 1.129 423 I CB 1.834 39.766 38.000 -0.114 0.000 1.288 423 I HN 0.738 nan 8.210 nan 0.000 0.444 424 G N 6.808 115.568 108.800 -0.067 0.000 2.379 424 G HA2 0.798 4.758 3.960 0.000 0.000 0.327 424 G HA3 0.798 4.758 3.960 0.000 0.000 0.327 424 G C -1.140 173.736 174.900 -0.040 0.000 1.145 424 G CA -0.451 44.627 45.100 -0.036 0.000 0.905 424 G HN 0.582 nan 8.290 nan 0.000 0.466 425 I N 0.763 121.314 120.570 -0.032 0.000 2.908 425 I HA 0.768 4.938 4.170 0.000 0.000 0.300 425 I C -0.094 175.849 176.117 -0.289 0.000 1.385 425 I CA -0.494 60.747 61.300 -0.097 0.000 1.004 425 I CB 2.356 40.268 38.000 -0.147 0.000 1.309 425 I HN 0.925 nan 8.210 nan 0.000 0.449 426 G N 2.387 110.813 108.800 -0.622 0.000 2.430 426 G HA2 0.563 4.523 3.960 0.000 0.000 0.300 426 G HA3 0.563 4.523 3.960 0.000 0.000 0.300 426 G C -1.955 172.525 174.900 -0.700 0.000 1.330 426 G CA -0.009 44.380 45.100 -1.186 0.000 0.813 426 G HN 0.756 nan 8.290 nan 0.000 0.487 427 S N -0.132 115.302 115.700 -0.444 0.000 2.558 427 S HA 0.762 5.232 4.470 0.000 0.000 0.277 427 S C -3.004 171.559 174.600 -0.062 0.000 1.143 427 S CA -0.542 57.577 58.200 -0.134 0.000 0.865 427 S CB 2.255 65.383 63.200 -0.120 0.000 1.102 427 S HN 0.597 nan 8.310 nan 0.000 0.454 428 P HA 0.583 nan 4.420 nan 0.000 0.289 428 P C 0.426 177.673 177.300 -0.090 0.000 1.299 428 P CA 0.438 63.517 63.100 -0.034 0.000 0.766 428 P CB 0.478 32.176 31.700 -0.003 0.000 1.226 429 G N -2.589 106.127 108.800 -0.139 0.000 2.157 429 G HA2 0.219 4.179 3.960 0.000 0.000 0.114 429 G HA3 0.219 4.179 3.960 0.000 0.000 0.114 429 G C 0.556 175.290 174.900 -0.278 0.000 1.041 429 G CA 0.271 45.231 45.100 -0.232 0.000 0.714 429 G HN 0.862 nan 8.290 nan 0.000 0.492 430 G N 1.199 109.882 108.800 -0.195 0.000 2.622 430 G HA2 -0.361 3.599 3.960 0.000 0.000 0.307 430 G HA3 -0.361 3.599 3.960 0.000 0.000 0.307 430 G C 1.171 175.944 174.900 -0.211 0.000 1.226 430 G CA 1.081 46.088 45.100 -0.155 0.000 0.997 430 G HN 1.847 nan 8.290 nan 0.000 0.551 431 N N 1.035 119.494 118.700 -0.402 0.000 2.449 431 N HA 0.053 4.793 4.740 0.000 0.000 0.191 431 N C 1.702 176.726 175.510 -0.810 0.000 1.161 431 N CA 0.555 52.984 53.050 -1.034 0.000 0.863 431 N CB 0.029 37.943 38.487 -0.954 0.000 0.980 431 N HN 0.630 nan 8.380 nan 0.000 0.458 432 R N 0.014 120.211 120.500 -0.505 0.000 2.334 432 R HA 0.291 4.631 4.340 0.000 0.000 0.216 432 R C 1.741 177.879 176.300 -0.270 0.000 0.905 432 R CA -0.209 55.657 56.100 -0.390 0.000 1.064 432 R CB 0.109 30.126 30.300 -0.472 0.000 1.046 432 R HN 0.209 nan 8.270 nan 0.000 0.508 433 I N 2.435 122.866 120.570 -0.230 0.000 2.087 433 I HA -0.267 3.903 4.170 0.000 0.000 0.240 433 I C -0.634 175.431 176.117 -0.086 0.000 1.054 433 I CA 1.743 62.969 61.300 -0.124 0.000 1.311 433 I CB -1.022 36.947 38.000 -0.051 0.000 1.024 433 I HN 0.069 nan 8.210 nan 0.000 0.402 434 P HA -0.171 nan 4.420 nan 0.000 0.220 434 P C 1.310 178.592 177.300 -0.030 0.000 1.148 434 P CA 1.501 64.594 63.100 -0.011 0.000 0.803 434 P CB -0.153 31.579 31.700 0.053 0.000 0.782 435 Q N -0.541 119.224 119.800 -0.059 0.000 2.123 435 Q HA -0.046 4.294 4.340 0.000 0.000 0.199 435 Q C 2.382 178.314 176.000 -0.113 0.000 0.966 435 Q CA 0.996 56.769 55.803 -0.051 0.000 0.845 435 Q CB -0.466 28.247 28.738 -0.043 0.000 0.907 435 Q HN 0.318 nan 8.270 nan 0.000 0.439 436 I N 0.504 121.002 120.570 -0.121 0.000 2.226 436 I HA -0.278 3.892 4.170 0.000 0.000 0.245 436 I C 2.082 178.140 176.117 -0.098 0.000 1.100 436 I CA 1.186 62.416 61.300 -0.116 0.000 1.374 436 I CB -0.079 37.861 38.000 -0.100 0.000 1.057 436 I HN 0.154 nan 8.210 nan 0.000 0.413 437 L N -0.658 120.516 121.223 -0.081 0.000 2.249 437 L HA -0.069 4.271 4.340 0.000 0.000 0.207 437 L C 2.537 179.385 176.870 -0.037 0.000 1.090 437 L CA 0.791 55.590 54.840 -0.068 0.000 0.802 437 L CB -0.597 41.415 42.059 -0.079 0.000 0.947 437 L HN 0.181 nan 8.230 nan 0.000 0.453 438 T N 0.591 115.133 114.554 -0.021 0.000 2.622 438 T HA -0.133 4.217 4.350 0.000 0.000 0.266 438 T C -0.474 174.244 174.700 0.030 0.000 1.047 438 T CA 1.701 63.810 62.100 0.015 0.000 1.159 438 T CB -1.073 67.816 68.868 0.035 0.000 0.863 438 T HN 0.193 nan 8.240 nan 0.000 0.422 439 P HA 0.014 nan 4.420 nan 0.000 0.216 439 P C 1.441 178.765 177.300 0.039 0.000 1.150 439 P CA 0.933 64.051 63.100 0.031 0.000 0.837 439 P CB -0.178 31.504 31.700 -0.031 0.000 0.786 440 I N -1.683 118.892 120.570 0.009 0.000 2.179 440 I HA -0.209 3.961 4.170 0.000 0.000 0.242 440 I C 2.014 178.178 176.117 0.078 0.000 1.088 440 I CA 1.137 62.451 61.300 0.023 0.000 1.357 440 I CB -0.560 37.424 38.000 -0.027 0.000 1.051 440 I HN -0.079 nan 8.210 nan 0.000 0.409 441 L N 0.426 121.687 121.223 0.064 0.000 2.072 441 L HA -0.193 4.147 4.340 0.000 0.000 0.205 441 L C 2.084 179.057 176.870 0.172 0.000 1.079 441 L CA 1.771 56.676 54.840 0.109 0.000 0.752 441 L CB -1.202 40.890 42.059 0.054 0.000 0.906 441 L HN 0.231 nan 8.230 nan 0.000 0.436 442 D N -0.162 120.329 120.400 0.152 0.000 2.108 442 D HA -0.232 4.408 4.640 0.000 0.000 0.190 442 D C 2.139 178.590 176.300 0.252 0.000 0.995 442 D CA 1.654 55.783 54.000 0.215 0.000 0.834 442 D CB 0.153 41.026 40.800 0.121 0.000 0.967 442 D HN 0.162 nan 8.370 nan 0.000 0.446 443 K N -1.113 119.376 120.400 0.149 0.000 2.059 443 K HA -0.240 4.080 4.320 0.000 0.000 0.212 443 K C 2.314 178.996 176.600 0.136 0.000 1.050 443 K CA 1.540 57.901 56.287 0.123 0.000 0.927 443 K CB -0.484 32.071 32.500 0.091 0.000 0.714 443 K HN 0.323 nan 8.250 nan 0.000 0.447 444 Y N 2.043 122.374 120.300 0.051 0.000 2.163 444 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 444 Y C 2.608 178.516 175.900 0.014 0.000 1.136 444 Y CA 2.125 60.237 58.100 0.019 0.000 1.147 444 Y CB -0.566 37.887 38.460 -0.012 0.000 0.987 444 Y HN 0.200 nan 8.280 nan 0.000 0.509 445 T N -2.630 111.914 114.554 -0.017 0.000 2.867 445 T HA -0.179 4.171 4.350 0.000 0.000 0.268 445 T C 1.208 175.731 174.700 -0.294 0.000 1.057 445 T CA 1.534 63.526 62.100 -0.179 0.000 1.136 445 T CB -0.667 68.142 68.868 -0.099 0.000 0.874 445 T HN 0.497 nan 8.240 nan 0.000 0.466 446 H N 1.428 120.434 119.070 -0.105 0.000 2.708 446 H HA 0.346 4.902 4.556 0.000 0.000 0.309 446 H C 1.861 177.120 175.328 -0.115 0.000 1.084 446 H CA 0.161 56.159 56.048 -0.084 0.000 1.165 446 H CB -0.622 29.118 29.762 -0.036 0.000 1.388 446 H HN 0.647 nan 8.280 nan 0.000 0.553 447 G N 1.963 110.675 108.800 -0.146 0.000 2.180 447 G HA2 -0.414 3.546 3.960 0.000 0.000 0.263 447 G HA3 -0.414 3.546 3.960 0.000 0.000 0.263 447 G C 1.296 176.139 174.900 -0.095 0.000 0.989 447 G CA 0.905 45.908 45.100 -0.161 0.000 0.692 447 G HN 0.484 nan 8.290 nan 0.000 0.526 448 K N 0.217 120.586 120.400 -0.052 0.000 2.519 448 K HA 0.329 4.649 4.320 0.000 0.000 0.196 448 K C 1.384 177.982 176.600 -0.003 0.000 1.041 448 K CA 1.406 57.688 56.287 -0.009 0.000 0.954 448 K CB -0.271 32.243 32.500 0.023 0.000 0.774 448 K HN 1.583 nan 8.250 nan 0.000 0.480 449 G N -0.485 108.304 108.800 -0.017 0.000 2.357 449 G HA2 -0.089 3.871 3.960 0.000 0.000 0.289 449 G HA3 -0.089 3.871 3.960 0.000 0.000 0.289 449 G C -1.164 173.785 174.900 0.082 0.000 1.302 449 G CA -0.398 44.714 45.100 0.021 0.000 0.936 449 G HN 0.215 nan 8.290 nan 0.000 0.513 450 S N -0.519 115.232 115.700 0.085 0.000 2.572 450 S HA 0.344 4.814 4.470 0.000 0.000 0.279 450 S C 1.592 176.264 174.600 0.119 0.000 1.341 450 S CA 0.346 58.614 58.200 0.113 0.000 1.043 450 S CB 1.373 64.614 63.200 0.069 0.000 0.887 450 S HN 1.693 nan 8.310 nan 0.000 0.516 451 L N 1.954 123.227 121.223 0.083 0.000 2.043 451 L HA -0.096 4.244 4.340 0.000 0.000 0.212 451 L C 2.738 179.568 176.870 -0.067 0.000 1.075 451 L CA 2.274 57.075 54.840 -0.065 0.000 0.752 451 L CB -1.392 40.463 42.059 -0.340 0.000 0.891 451 L HN 1.004 nan 8.230 nan 0.000 0.432 452 Q N -0.458 119.306 119.800 -0.060 0.000 2.061 452 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 452 Q C 1.914 177.918 176.000 0.006 0.000 0.984 452 Q CA 2.150 57.945 55.803 -0.013 0.000 0.846 452 Q CB -0.375 28.406 28.738 0.072 0.000 0.902 452 Q HN 0.534 nan 8.270 nan 0.000 0.421 453 D N -0.278 120.133 120.400 0.018 0.000 2.116 453 D HA -0.178 4.462 4.640 0.000 0.000 0.193 453 D C 1.883 178.173 176.300 -0.016 0.000 0.998 453 D CA 1.578 55.581 54.000 0.005 0.000 0.836 453 D CB -0.186 40.626 40.800 0.020 0.000 0.951 453 D HN 0.390 nan 8.370 nan 0.000 0.449 454 I N 0.230 120.804 120.570 0.006 0.000 2.252 454 I HA -0.223 3.947 4.170 0.000 0.000 0.245 454 I C 2.187 178.284 176.117 -0.033 0.000 1.102 454 I CA 0.367 61.669 61.300 0.002 0.000 1.385 454 I CB -0.070 37.964 38.000 0.056 0.000 1.064 454 I HN -0.083 nan 8.210 nan 0.000 0.414 455 I N 1.138 121.685 120.570 -0.039 0.000 2.335 455 I HA -0.324 3.846 4.170 0.000 0.000 0.251 455 I C 1.919 178.002 176.117 -0.058 0.000 1.129 455 I CA 1.836 63.109 61.300 -0.045 0.000 1.402 455 I CB -0.749 37.230 38.000 -0.035 0.000 1.069 455 I HN 0.261 nan 8.210 nan 0.000 0.424 456 N N -0.275 118.381 118.700 -0.073 0.000 2.457 456 N HA -0.051 4.689 4.740 0.000 0.000 0.180 456 N C 0.229 175.579 175.510 -0.268 0.000 1.050 456 N CA 0.024 52.998 53.050 -0.127 0.000 0.906 456 N CB 0.007 38.433 38.487 -0.101 0.000 0.968 456 N HN 0.430 nan 8.380 nan 0.000 0.445 457 E N 1.019 121.084 120.200 -0.225 0.000 2.413 457 E HA -0.044 4.306 4.350 0.000 0.000 0.263 457 E C -0.534 175.900 176.600 -0.276 0.000 1.015 457 E CA 0.062 56.285 56.400 -0.294 0.000 0.916 457 E CB 0.446 30.073 29.700 -0.122 0.000 0.947 457 E HN 0.187 nan 8.360 nan 0.000 0.440 458 Y N 1.535 121.808 120.300 -0.046 0.000 2.607 458 Y HA 0.049 4.599 4.550 0.000 0.000 0.348 458 Y C 1.019 176.843 175.900 -0.127 0.000 1.261 458 Y CA 0.486 58.521 58.100 -0.108 0.000 1.480 458 Y CB 0.348 38.759 38.460 -0.082 0.000 1.358 458 Y HN 0.313 nan 8.280 nan 0.000 0.630 459 R N 1.152 121.574 120.500 -0.130 0.000 2.836 459 R HA 0.698 5.038 4.340 0.000 0.000 0.269 459 R C -1.748 174.395 176.300 -0.262 0.000 1.010 459 R CA -1.002 54.934 56.100 -0.275 0.000 0.930 459 R CB 2.158 32.272 30.300 -0.312 0.000 1.218 459 R HN 0.593 nan 8.270 nan 0.000 0.473 460 F N -1.662 118.268 119.950 -0.034 0.000 2.619 460 F HA 0.689 5.216 4.527 0.000 0.000 0.308 460 F C -0.818 174.993 175.800 0.019 0.000 1.097 460 F CA -0.881 57.145 58.000 0.043 0.000 0.953 460 F CB 1.899 40.804 39.000 -0.158 0.000 1.287 460 F HN 0.498 nan 8.300 nan 0.000 0.446 461 T N -0.818 113.817 114.554 0.136 0.000 2.896 461 T HA 0.772 5.122 4.350 0.000 0.000 0.297 461 T C -1.424 173.185 174.700 -0.152 0.000 1.108 461 T CA -0.796 61.258 62.100 -0.076 0.000 1.004 461 T CB 1.802 70.687 68.868 0.028 0.000 1.159 461 T HN 0.528 nan 8.240 nan 0.000 0.499 462 F N 0.685 120.804 119.950 0.282 0.000 2.469 462 F HA 0.673 5.200 4.527 -0.000 0.000 0.332 462 F C 0.425 176.342 175.800 0.195 0.000 1.103 462 F CA -0.825 57.303 58.000 0.213 0.000 0.979 462 F CB 1.956 41.045 39.000 0.148 0.000 1.137 462 F HN 0.628 nan 8.300 nan 0.000 0.463 463 E N 2.865 123.286 120.200 0.367 0.000 2.437 463 E HA 0.329 4.679 4.350 0.000 0.000 0.238 463 E C -1.102 175.609 176.600 0.184 0.000 0.969 463 E CA -1.040 55.530 56.400 0.285 0.000 0.759 463 E CB 0.520 30.468 29.700 0.414 0.000 1.283 463 E HN 0.424 nan 8.360 nan 0.000 0.416 464 K N 3.610 124.096 120.400 0.143 0.000 4.405 464 K HA -0.292 4.028 4.320 0.000 0.000 0.287 464 K C -0.346 176.292 176.600 0.064 0.000 0.905 464 K CA 1.160 57.499 56.287 0.086 0.000 0.867 464 K CB -1.736 30.810 32.500 0.075 0.000 1.652 464 K HN 0.959 nan 8.250 nan 0.000 0.435 465 N N -2.092 116.644 118.700 0.059 0.000 2.965 465 N HA -0.183 4.557 4.740 0.000 0.000 0.232 465 N C -0.925 174.595 175.510 0.018 0.000 0.913 465 N CA 1.227 54.295 53.050 0.031 0.000 0.981 465 N CB -0.508 37.985 38.487 0.011 0.000 1.077 465 N HN 0.450 nan 8.380 nan 0.000 0.589 466 T N 0.538 115.092 114.554 0.001 0.000 2.770 466 T HA 0.614 4.964 4.350 0.000 0.000 0.283 466 T C 0.008 174.629 174.700 -0.132 0.000 0.988 466 T CA -0.283 61.716 62.100 -0.168 0.000 0.957 466 T CB 1.615 70.239 68.868 -0.408 0.000 0.930 466 T HN 0.289 nan 8.240 nan 0.000 0.443 467 A N 3.810 126.600 122.820 -0.050 0.000 2.276 467 A HA 0.616 4.936 4.320 0.000 0.000 0.300 467 A C -0.913 176.549 177.584 -0.203 0.000 1.235 467 A CA -0.462 51.568 52.037 -0.012 0.000 0.867 467 A CB -0.086 19.017 19.000 0.173 0.000 1.137 467 A HN 0.803 nan 8.150 nan 0.000 0.527 468 Y N 1.568 121.904 120.300 0.060 0.000 2.320 468 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 468 Y C 0.838 176.923 175.900 0.309 0.000 1.055 468 Y CA 0.007 58.196 58.100 0.148 0.000 1.143 468 Y CB 1.714 40.260 38.460 0.142 0.000 1.193 468 Y HN 0.639 nan 8.280 nan 0.000 0.477 469 T N 1.465 116.266 114.554 0.412 0.000 2.856 469 T HA 0.233 4.583 4.350 0.000 0.000 0.283 469 T C 0.768 175.563 174.700 0.158 0.000 1.008 469 T CA -0.972 61.278 62.100 0.250 0.000 0.997 469 T CB 2.228 71.151 68.868 0.091 0.000 0.992 469 T HN 0.737 nan 8.240 nan 0.000 0.454 470 E N 0.769 120.763 120.200 -0.344 0.000 2.046 470 E HA 0.033 4.383 4.350 0.000 0.000 0.190 470 E C 0.266 176.750 176.600 -0.193 0.000 0.982 470 E CA 0.644 56.751 56.400 -0.488 0.000 0.800 470 E CB 0.277 29.498 29.700 -0.798 0.000 0.756 470 E HN 0.363 nan 8.360 nan 0.000 0.449 471 I N 1.565 121.998 120.570 -0.228 0.000 2.441 471 I HA 0.112 4.282 4.170 0.000 0.000 0.295 471 I C -0.241 175.784 176.117 -0.153 0.000 0.994 471 I CA -0.530 60.597 61.300 -0.288 0.000 1.144 471 I CB 1.657 39.261 38.000 -0.660 0.000 1.314 471 I HN 0.119 nan 8.210 nan 0.000 0.445 472 Q N 5.571 125.297 119.800 -0.123 0.000 2.337 472 Q HA 0.306 4.646 4.340 0.000 0.000 0.270 472 Q C -1.365 174.595 176.000 -0.067 0.000 1.002 472 Q CA -0.103 55.658 55.803 -0.070 0.000 0.888 472 Q CB 0.822 29.527 28.738 -0.056 0.000 1.222 472 Q HN 0.494 nan 8.270 nan 0.000 0.400 473 L N 1.901 123.098 121.223 -0.044 0.000 2.332 473 L HA 0.451 4.791 4.340 0.000 0.000 0.269 473 L C 0.342 177.195 176.870 -0.029 0.000 1.016 473 L CA -0.927 53.891 54.840 -0.037 0.000 0.809 473 L CB 1.580 43.620 42.059 -0.032 0.000 1.280 473 L HN 0.718 nan 8.230 nan 0.000 0.447 474 S N -0.618 115.067 115.700 -0.025 0.000 2.584 474 S HA 0.049 4.519 4.470 0.000 0.000 0.270 474 S C 1.242 175.831 174.600 -0.019 0.000 1.346 474 S CA -0.099 58.090 58.200 -0.020 0.000 1.018 474 S CB 1.175 64.366 63.200 -0.016 0.000 0.899 474 S HN 0.782 nan 8.310 nan 0.000 0.542 475 S N 1.262 116.952 115.700 -0.016 0.000 2.359 475 S HA -0.296 4.174 4.470 0.000 0.000 0.223 475 S C 1.722 176.313 174.600 -0.015 0.000 1.039 475 S CA 1.531 59.722 58.200 -0.014 0.000 1.042 475 S CB -1.284 61.908 63.200 -0.012 0.000 0.915 475 S HN 0.974 nan 8.310 nan 0.000 0.439 476 E N 1.484 121.676 120.200 -0.014 0.000 2.072 476 E HA -0.215 4.135 4.350 0.000 0.000 0.218 476 E C 1.849 178.438 176.600 -0.018 0.000 1.051 476 E CA 2.380 58.771 56.400 -0.014 0.000 0.880 476 E CB -1.002 28.690 29.700 -0.013 0.000 0.783 476 E HN 0.347 nan 8.360 nan 0.000 0.473 477 V N 0.551 120.453 119.914 -0.020 0.000 2.287 477 V HA -0.276 3.844 4.120 0.000 0.000 0.248 477 V C 2.438 178.517 176.094 -0.025 0.000 1.053 477 V CA 2.433 64.718 62.300 -0.026 0.000 1.027 477 V CB -0.593 31.211 31.823 -0.032 0.000 0.646 477 V HN 0.307 nan 8.190 nan 0.000 0.447 478 K N 0.002 120.389 120.400 -0.022 0.000 2.152 478 K HA -0.182 4.138 4.320 0.000 0.000 0.206 478 K C 1.992 178.582 176.600 -0.016 0.000 1.048 478 K CA 1.561 57.837 56.287 -0.019 0.000 0.933 478 K CB -0.227 32.263 32.500 -0.017 0.000 0.721 478 K HN 0.464 nan 8.250 nan 0.000 0.447 479 N N 1.014 119.704 118.700 -0.016 0.000 2.109 479 N HA -0.122 4.618 4.740 0.000 0.000 0.188 479 N C 1.447 176.946 175.510 -0.017 0.000 1.034 479 N CA 1.147 54.188 53.050 -0.015 0.000 0.846 479 N CB -0.179 38.300 38.487 -0.014 0.000 1.010 479 N HN 0.263 nan 8.380 nan 0.000 0.425 480 E N 0.566 120.755 120.200 -0.019 0.000 2.171 480 E HA -0.133 4.217 4.350 0.000 0.000 0.197 480 E C 1.770 178.355 176.600 -0.024 0.000 0.997 480 E CA 0.785 57.172 56.400 -0.022 0.000 0.810 480 E CB -0.122 29.563 29.700 -0.025 0.000 0.738 480 E HN 0.323 nan 8.360 nan 0.000 0.467 481 L N -0.140 121.070 121.223 -0.022 0.000 2.307 481 L HA -0.020 4.320 4.340 0.000 0.000 0.211 481 L C 2.504 179.366 176.870 -0.015 0.000 1.099 481 L CA 0.238 55.067 54.840 -0.018 0.000 0.816 481 L CB -0.086 41.969 42.059 -0.006 0.000 0.952 481 L HN 0.019 nan 8.230 nan 0.000 0.455 482 S N -0.072 115.619 115.700 -0.014 0.000 2.382 482 S HA -0.143 4.327 4.470 0.000 0.000 0.228 482 S C 2.123 176.713 174.600 -0.016 0.000 1.027 482 S CA 1.177 59.369 58.200 -0.014 0.000 0.991 482 S CB -0.109 63.083 63.200 -0.013 0.000 0.823 482 S HN 0.284 nan 8.310 nan 0.000 0.469 483 R N 0.556 121.045 120.500 -0.018 0.000 2.193 483 R HA 0.014 4.354 4.340 0.000 0.000 0.229 483 R C 1.178 177.464 176.300 -0.023 0.000 1.110 483 R CA 0.905 56.993 56.100 -0.019 0.000 0.988 483 R CB -0.027 30.262 30.300 -0.019 0.000 0.871 483 R HN 0.324 nan 8.270 nan 0.000 0.458 484 K N -0.817 119.567 120.400 -0.028 0.000 2.397 484 K HA 0.130 4.450 4.320 0.000 0.000 0.202 484 K C 0.608 177.186 176.600 -0.035 0.000 1.022 484 K CA 0.533 56.799 56.287 -0.036 0.000 1.141 484 K CB 1.261 33.731 32.500 -0.050 0.000 0.857 484 K HN 0.285 nan 8.250 nan 0.000 0.514 485 G N 1.639 110.424 108.800 -0.025 0.000 2.157 485 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 485 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 485 G C -0.024 174.866 174.900 -0.017 0.000 0.979 485 G CA -0.172 44.916 45.100 -0.020 0.000 0.650 485 G HN 0.189 nan 8.290 nan 0.000 0.529 486 L N 1.071 122.285 121.223 -0.015 0.000 2.309 486 L HA 0.538 4.878 4.340 0.000 0.000 0.282 486 L C -0.138 176.732 176.870 0.000 0.000 1.036 486 L CA -1.068 53.774 54.840 0.003 0.000 0.806 486 L CB 1.456 43.529 42.059 0.025 0.000 1.220 486 L HN 0.318 nan 8.230 nan 0.000 0.429 487 N N 2.295 120.988 118.700 -0.012 0.000 2.706 487 N HA 0.234 4.974 4.740 0.000 0.000 0.240 487 N C -0.679 174.797 175.510 -0.057 0.000 1.039 487 N CA -0.646 52.386 53.050 -0.030 0.000 0.888 487 N CB 1.080 39.547 38.487 -0.033 0.000 1.128 487 N HN 0.184 nan 8.380 nan 0.000 0.512 488 V N 1.256 121.150 119.914 -0.034 0.000 2.726 488 V HA -0.126 3.994 4.120 0.000 0.000 0.304 488 V C 0.519 176.577 176.094 -0.061 0.000 1.115 488 V CA 0.687 62.962 62.300 -0.041 0.000 1.264 488 V CB -0.344 31.469 31.823 -0.016 0.000 0.867 488 V HN 0.763 nan 8.190 nan 0.000 0.498 489 K N 5.569 125.922 120.400 -0.079 0.000 2.541 489 K HA 0.387 4.707 4.320 0.000 0.000 0.250 489 K C -0.695 175.954 176.600 0.083 0.000 0.950 489 K CA -0.595 55.677 56.287 -0.025 0.000 0.805 489 K CB 1.384 33.831 32.500 -0.089 0.000 1.166 489 K HN 0.561 nan 8.250 nan 0.000 0.430 490 K N 3.437 123.880 120.400 0.071 0.000 2.249 490 K HA 0.231 4.551 4.320 0.000 0.000 0.280 490 K C -0.908 175.750 176.600 0.097 0.000 1.033 490 K CA -0.374 55.969 56.287 0.095 0.000 0.946 490 K CB 0.813 33.334 32.500 0.036 0.000 1.005 490 K HN 0.621 nan 8.250 nan 0.000 0.469 491 K N 2.356 122.840 120.400 0.139 0.000 2.207 491 K HA 0.185 4.505 4.320 0.000 0.000 0.255 491 K C 0.692 177.325 176.600 0.054 0.000 0.941 491 K CA -0.638 55.646 56.287 -0.004 0.000 0.825 491 K CB 1.721 34.031 32.500 -0.318 0.000 1.119 491 K HN 0.308 nan 8.250 nan 0.000 0.430 492 V N 1.215 121.115 119.914 -0.024 0.000 2.346 492 V HA -0.090 4.030 4.120 0.000 0.000 0.244 492 V C 0.795 176.920 176.094 0.051 0.000 1.037 492 V CA 1.095 63.404 62.300 0.013 0.000 1.029 492 V CB 0.109 31.925 31.823 -0.012 0.000 0.663 492 V HN 0.828 nan 8.190 nan 0.000 0.454 493 S N 1.271 116.984 115.700 0.021 0.000 2.466 493 S HA 0.102 4.572 4.470 0.000 0.000 0.286 493 S C -1.130 173.591 174.600 0.202 0.000 1.221 493 S CA -1.069 57.180 58.200 0.081 0.000 1.091 493 S CB 0.933 64.175 63.200 0.070 0.000 0.956 493 S HN 0.210 nan 8.310 nan 0.000 0.501 494 P HA 0.055 nan 4.420 nan 0.000 0.219 494 P C 1.323 178.793 177.300 0.285 0.000 1.150 494 P CA 1.001 64.266 63.100 0.275 0.000 0.814 494 P CB -0.034 31.767 31.700 0.169 0.000 0.787 495 A N -0.808 122.128 122.820 0.194 0.000 2.019 495 A HA -0.194 4.126 4.320 0.000 0.000 0.219 495 A C 2.009 179.691 177.584 0.162 0.000 1.164 495 A CA 1.047 53.190 52.037 0.177 0.000 0.644 495 A CB -1.943 17.152 19.000 0.158 0.000 0.805 495 A HN 0.159 nan 8.150 nan 0.000 0.449 496 F N -0.406 119.518 119.950 -0.042 0.000 2.192 496 F HA -0.182 4.345 4.527 0.000 0.000 0.301 496 F C 1.186 176.736 175.800 -0.416 0.000 1.079 496 F CA 1.508 59.333 58.000 -0.291 0.000 1.303 496 F CB -0.173 38.531 39.000 -0.495 0.000 1.024 496 F HN 0.227 nan 8.300 nan 0.000 0.494 497 F N 0.740 120.748 119.950 0.098 0.000 2.692 497 F HA 0.411 4.938 4.527 -0.000 0.000 0.303 497 F C 1.127 176.890 175.800 -0.062 0.000 1.114 497 F CA 0.515 58.508 58.000 -0.013 0.000 1.361 497 F CB -0.263 38.782 39.000 0.076 0.000 1.063 497 F HN 0.164 nan 8.300 nan 0.000 0.550 498 G N -0.035 108.798 108.800 0.054 0.000 2.526 498 G HA2 0.261 4.221 3.960 0.000 0.000 0.250 498 G HA3 0.261 4.221 3.960 0.000 0.000 0.250 498 G C -0.134 174.803 174.900 0.062 0.000 1.289 498 G CA -0.556 44.554 45.100 0.017 0.000 0.947 498 G HN 0.682 nan 8.290 nan 0.000 0.517 499 G N -1.266 107.559 108.800 0.043 0.000 3.982 499 G HA2 0.627 4.587 3.960 0.000 0.000 0.274 499 G HA3 0.627 4.587 3.960 0.000 0.000 0.274 499 G C -0.539 174.392 174.900 0.051 0.000 1.847 499 G CA 0.501 45.639 45.100 0.064 0.000 0.608 499 G HN 1.402 nan 8.290 nan 0.000 0.407 500 V N 2.074 122.004 119.914 0.026 0.000 2.530 500 V HA 0.412 4.532 4.120 0.000 0.000 0.282 500 V C -0.273 175.838 176.094 0.029 0.000 1.048 500 V CA -0.143 62.155 62.300 -0.004 0.000 0.997 500 V CB 1.332 33.131 31.823 -0.039 0.000 0.987 500 V HN 0.558 nan 8.190 nan 0.000 0.477 501 Q N 3.267 123.100 119.800 0.056 0.000 2.323 501 Q HA 0.821 5.162 4.340 0.000 0.000 0.271 501 Q C -0.640 175.398 176.000 0.062 0.000 1.048 501 Q CA -0.429 55.434 55.803 0.099 0.000 0.792 501 Q CB 2.684 31.538 28.738 0.193 0.000 1.280 501 Q HN 0.875 nan 8.270 nan 0.000 0.441 502 A N 2.631 125.437 122.820 -0.022 0.000 2.594 502 A HA 0.839 5.159 4.320 0.000 0.000 0.295 502 A C -1.509 175.974 177.584 -0.168 0.000 1.071 502 A CA -0.533 51.444 52.037 -0.099 0.000 0.685 502 A CB 1.451 20.340 19.000 -0.186 0.000 1.285 502 A HN 0.579 nan 8.150 nan 0.000 0.405 503 L N 1.262 122.396 121.223 -0.148 0.000 2.354 503 L HA 0.682 5.022 4.340 0.000 0.000 0.264 503 L C -1.051 175.703 176.870 -0.194 0.000 1.008 503 L CA -0.689 54.037 54.840 -0.190 0.000 0.819 503 L CB 2.200 44.217 42.059 -0.069 0.000 1.339 503 L HN 0.643 nan 8.230 nan 0.000 0.420 504 I N 2.007 122.449 120.570 -0.213 0.000 2.478 504 I HA 0.350 4.520 4.170 0.000 0.000 0.287 504 I C -0.584 175.483 176.117 -0.083 0.000 1.042 504 I CA -0.617 60.592 61.300 -0.150 0.000 1.067 504 I CB 2.136 40.031 38.000 -0.174 0.000 1.233 504 I HN 0.477 nan 8.210 nan 0.000 0.431 505 K N 6.430 126.805 120.400 -0.043 0.000 2.213 505 K HA 0.290 4.610 4.320 0.000 0.000 0.270 505 K C -0.991 175.607 176.600 -0.003 0.000 1.002 505 K CA -0.496 55.782 56.287 -0.014 0.000 0.868 505 K CB 1.327 33.826 32.500 -0.002 0.000 1.093 505 K HN 0.719 nan 8.250 nan 0.000 0.454 506 D N 2.742 123.146 120.400 0.007 0.000 2.392 506 D HA 0.121 4.761 4.640 0.000 0.000 0.246 506 D C -0.526 175.782 176.300 0.014 0.000 1.013 506 D CA -0.418 53.590 54.000 0.013 0.000 0.993 506 D CB 1.635 42.447 40.800 0.020 0.000 1.219 506 D HN 0.402 nan 8.370 nan 0.000 0.538 507 E N -0.171 120.036 120.200 0.013 0.000 2.338 507 E HA 0.152 4.502 4.350 0.000 0.000 0.231 507 E C -0.259 176.349 176.600 0.013 0.000 1.231 507 E CA -0.073 56.334 56.400 0.012 0.000 1.490 507 E CB -0.195 29.511 29.700 0.009 0.000 1.360 507 E HN 0.304 nan 8.360 nan 0.000 0.435 508 R N 1.990 122.499 120.500 0.015 0.000 2.639 508 R HA 0.168 4.508 4.340 0.000 0.000 0.273 508 R C -1.369 174.944 176.300 0.021 0.000 1.732 508 R CA -0.203 55.907 56.100 0.016 0.000 1.586 508 R CB -0.025 30.284 30.300 0.015 0.000 1.263 508 R HN -0.038 nan 8.270 nan 0.000 0.615 509 D N 1.182 121.595 120.400 0.022 0.000 3.784 509 D HA 0.059 4.699 4.640 0.000 0.000 0.261 509 D C -1.230 175.081 176.300 0.019 0.000 1.391 509 D CA -0.606 53.405 54.000 0.018 0.000 0.797 509 D CB -0.503 40.306 40.800 0.015 0.000 1.391 509 D HN 0.235 nan 8.370 nan 0.000 0.734 510 N N -0.348 118.364 118.700 0.021 0.000 2.472 510 N HA 0.614 5.354 4.740 0.000 0.000 0.289 510 N C -0.540 174.989 175.510 0.032 0.000 1.156 510 N CA -0.600 52.464 53.050 0.024 0.000 0.940 510 N CB 2.536 41.036 38.487 0.022 0.000 1.200 510 N HN -0.007 nan 8.380 nan 0.000 0.511 511 V N 1.507 121.442 119.914 0.034 0.000 2.588 511 V HA 0.458 4.578 4.120 0.000 0.000 0.304 511 V C 0.002 176.122 176.094 0.043 0.000 1.042 511 V CA -0.699 61.630 62.300 0.048 0.000 0.877 511 V CB 1.746 33.599 31.823 0.049 0.000 0.996 511 V HN 0.515 nan 8.190 nan 0.000 0.425 512 I N 4.453 125.064 120.570 0.067 0.000 2.392 512 I HA 0.641 4.811 4.170 0.000 0.000 0.295 512 I C 0.460 176.616 176.117 0.065 0.000 0.985 512 I CA 0.185 61.516 61.300 0.051 0.000 1.221 512 I CB 2.138 40.183 38.000 0.075 0.000 1.366 512 I HN 0.858 nan 8.210 nan 0.000 0.467 513 T N 1.659 116.140 114.554 -0.121 0.000 2.831 513 T HA 0.967 5.317 4.350 0.000 0.000 0.287 513 T C -0.252 173.901 174.700 -0.912 0.000 1.070 513 T CA -0.794 61.034 62.100 -0.455 0.000 1.010 513 T CB 2.124 70.840 68.868 -0.254 0.000 1.264 513 T HN 0.840 nan 8.240 nan 0.000 0.532 514 G N -0.902 106.850 108.800 -1.748 0.000 2.427 514 G HA2 0.722 4.682 3.960 0.000 0.000 0.306 514 G HA3 0.722 4.682 3.960 0.000 0.000 0.306 514 G C -1.988 172.024 174.900 -1.480 0.000 1.280 514 G CA -0.324 43.937 45.100 -1.398 0.000 0.837 514 G HN 1.341 nan 8.290 nan 0.000 0.482 515 A N -1.428 120.901 122.820 -0.817 0.000 2.486 515 A HA 0.950 5.270 4.320 0.000 0.000 0.300 515 A C -0.173 177.414 177.584 0.006 0.000 1.048 515 A CA 0.153 52.008 52.037 -0.303 0.000 0.696 515 A CB 1.797 20.676 19.000 -0.202 0.000 1.278 515 A HN 2.175 nan 8.150 nan 0.000 0.405 516 G N 0.264 109.187 108.800 0.205 0.000 2.571 516 G HA2 0.545 4.505 3.960 0.000 0.000 0.304 516 G HA3 0.545 4.505 3.960 0.000 0.000 0.304 516 G C -1.698 173.278 174.900 0.128 0.000 1.314 516 G CA -0.324 44.900 45.100 0.205 0.000 0.975 516 G HN 0.535 nan 8.290 nan 0.000 0.485 517 D N 1.155 121.613 120.400 0.098 0.000 2.359 517 D HA 0.300 4.940 4.640 0.000 0.000 0.230 517 D C 1.528 177.873 176.300 0.076 0.000 1.118 517 D CA -0.111 53.933 54.000 0.073 0.000 0.844 517 D CB 1.441 42.280 40.800 0.065 0.000 1.059 517 D HN 0.402 nan 8.370 nan 0.000 0.493 518 G N 3.429 112.269 108.800 0.068 0.000 2.535 518 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 518 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 518 G C 1.458 176.396 174.900 0.063 0.000 1.122 518 G CA 0.252 45.389 45.100 0.061 0.000 0.769 518 G HN 0.465 nan 8.290 nan 0.000 0.549 519 R N -0.329 120.215 120.500 0.073 0.000 2.235 519 R HA 0.103 4.443 4.340 0.000 0.000 0.213 519 R C 1.406 177.752 176.300 0.076 0.000 1.059 519 R CA 0.590 56.743 56.100 0.088 0.000 0.997 519 R CB 0.059 30.431 30.300 0.119 0.000 0.884 519 R HN 0.206 nan 8.270 nan 0.000 0.462 520 R N 0.785 121.327 120.500 0.069 0.000 2.659 520 R HA 0.100 4.440 4.340 0.000 0.000 0.418 520 R C -0.371 175.957 176.300 0.046 0.000 1.076 520 R CA -0.176 55.957 56.100 0.055 0.000 1.093 520 R CB 0.128 30.470 30.300 0.071 0.000 1.400 520 R HN 0.227 nan 8.270 nan 0.000 0.583 521 N N 0.970 119.697 118.700 0.044 0.000 2.714 521 N HA -0.148 4.592 4.740 0.000 0.000 0.253 521 N C -0.618 174.921 175.510 0.048 0.000 1.024 521 N CA 0.784 53.857 53.050 0.038 0.000 0.726 521 N CB -0.658 37.843 38.487 0.023 0.000 0.908 521 N HN 0.436 nan 8.380 nan 0.000 0.542 522 G N -0.456 108.384 108.800 0.067 0.000 2.462 522 G HA2 0.631 4.591 3.960 0.000 0.000 0.319 522 G HA3 0.631 4.591 3.960 0.000 0.000 0.319 522 G C -0.442 174.521 174.900 0.105 0.000 1.171 522 G CA 0.360 45.513 45.100 0.087 0.000 0.920 522 G HN 0.393 nan 8.290 nan 0.000 0.499 523 T N -0.515 114.119 114.554 0.133 0.000 2.665 523 T HA 0.684 5.034 4.350 0.000 0.000 0.303 523 T C -2.048 172.803 174.700 0.252 0.000 1.334 523 T CA -0.610 61.574 62.100 0.141 0.000 1.011 523 T CB 1.023 69.898 68.868 0.013 0.000 1.573 523 T HN 1.055 nan 8.240 nan 0.000 0.492 524 W N 0.921 122.229 121.300 0.013 0.000 3.153 524 W HA 0.769 5.429 4.660 -0.000 0.000 0.316 524 W C -2.344 174.180 176.519 0.008 0.000 1.255 524 W CA -0.907 56.447 57.345 0.014 0.000 1.192 524 W CB 0.600 30.070 29.460 0.017 0.000 1.400 524 W HN 0.765 nan 8.180 nan 0.000 0.568 525 K N 1.436 121.909 120.400 0.122 0.000 2.551 525 K HA 0.562 4.882 4.320 0.000 0.000 0.269 525 K C -0.910 175.804 176.600 0.190 0.000 0.949 525 K CA -0.518 55.721 56.287 -0.079 0.000 0.849 525 K CB 2.859 35.298 32.500 -0.102 0.000 1.411 525 K HN 0.582 nan 8.250 nan 0.000 0.432 526 S N 0.197 115.976 115.700 0.133 0.000 2.588 526 S HA 0.437 4.907 4.470 0.000 0.000 0.275 526 S C -0.477 174.167 174.600 0.074 0.000 1.130 526 S CA -1.103 57.198 58.200 0.168 0.000 0.855 526 S CB 1.238 64.606 63.200 0.279 0.000 1.116 526 S HN 0.724 nan 8.310 nan 0.000 0.472 527 N N 0.000 118.737 118.700 0.062 0.000 1.763 527 N HA 0.000 4.740 4.740 0.000 0.000 0.220 527 N CA 0.000 53.070 53.050 0.033 0.000 0.885 527 N CB 0.000 38.505 38.487 0.030 0.000 1.341 527 N HN 0.000 nan 8.380 nan 0.000 0.667