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 3mi0_1_Z DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RSG 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.738 174.700 0.063 0.000 1.109 301 T CA 0.000 62.129 62.100 0.048 0.000 1.349 301 T CB 0.000 68.897 68.868 0.049 0.000 0.612 302 T N 3.163 117.756 114.554 0.066 0.000 2.928 302 T HA 0.683 5.031 4.350 -0.003 0.000 0.296 302 T C -0.757 173.991 174.700 0.081 0.000 1.000 302 T CA -0.528 61.620 62.100 0.080 0.000 0.989 302 T CB 0.876 69.797 68.868 0.089 0.000 1.005 302 T HN 0.487 nan 8.240 nan 0.000 0.442 303 I N 3.316 123.940 120.570 0.091 0.000 2.498 303 I HA 0.631 4.799 4.170 -0.003 0.000 0.290 303 I C -0.191 175.990 176.117 0.108 0.000 1.032 303 I CA -1.221 60.138 61.300 0.098 0.000 1.073 303 I CB 1.942 40.006 38.000 0.106 0.000 1.251 303 I HN 0.433 nan 8.210 nan 0.000 0.426 304 V N 2.757 122.737 119.914 0.111 0.000 2.960 304 V HA 1.033 5.151 4.120 -0.003 0.000 0.315 304 V C -0.449 175.726 176.094 0.135 0.000 1.087 304 V CA -0.550 61.823 62.300 0.122 0.000 0.982 304 V CB 1.760 33.649 31.823 0.110 0.000 1.039 304 V HN 0.833 nan 8.190 nan 0.000 0.437 305 A N 3.822 126.733 122.820 0.152 0.000 2.520 305 A HA 0.955 5.273 4.320 -0.003 0.000 0.298 305 A C -1.190 176.505 177.584 0.185 0.000 1.051 305 A CA -0.549 51.585 52.037 0.163 0.000 0.690 305 A CB 1.680 20.774 19.000 0.158 0.000 1.281 305 A HN 2.226 nan 8.150 nan 0.000 0.402 306 L N -1.208 120.140 121.223 0.209 0.000 2.466 306 L HA 0.753 5.092 4.340 -0.003 0.000 0.258 306 L C -0.773 176.269 176.870 0.286 0.000 0.973 306 L CA -0.847 54.145 54.840 0.253 0.000 0.826 306 L CB 1.446 43.691 42.059 0.310 0.000 1.372 306 L HN 0.515 nan 8.230 nan 0.000 0.409 307 K N 1.618 122.188 120.400 0.283 0.000 2.143 307 K HA 0.630 4.948 4.320 -0.003 0.000 0.272 307 K C -1.377 175.418 176.600 0.325 0.000 1.001 307 K CA -0.451 55.963 56.287 0.211 0.000 0.915 307 K CB 1.227 33.802 32.500 0.125 0.000 1.047 307 K HN 0.747 nan 8.250 nan 0.000 0.458 308 Y N -0.653 119.746 120.300 0.166 0.000 2.605 308 Y HA 0.508 5.056 4.550 -0.003 0.000 0.343 308 Y C -2.911 173.039 175.900 0.084 0.000 1.036 308 Y CA -3.716 54.448 58.100 0.107 0.000 1.065 308 Y CB 0.319 38.827 38.460 0.080 0.000 1.288 308 Y HN 0.391 nan 8.280 nan 0.000 0.481 309 P HA 0.170 nan 4.420 nan 0.000 0.257 309 P C 0.659 177.980 177.300 0.036 0.000 1.189 309 P CA 2.335 65.485 63.100 0.083 0.000 0.780 309 P CB 0.277 32.050 31.700 0.123 0.000 0.772 310 G N 2.162 110.915 108.800 -0.078 0.000 2.176 310 G HA2 0.014 3.972 3.960 -0.003 0.000 0.232 310 G HA3 0.014 3.972 3.960 -0.003 0.000 0.232 310 G C 0.350 175.161 174.900 -0.149 0.000 0.986 310 G CA -0.297 44.792 45.100 -0.017 0.000 0.643 310 G HN 0.941 nan 8.290 nan 0.000 0.522 311 G N -2.276 106.107 108.800 -0.695 0.000 2.428 311 G HA2 0.668 4.627 3.960 -0.003 0.000 0.305 311 G HA3 0.668 4.627 3.960 -0.003 0.000 0.305 311 G C -1.537 172.959 174.900 -0.672 0.000 1.260 311 G CA 0.416 45.151 45.100 -0.608 0.000 0.853 311 G HN 1.558 nan 8.290 nan 0.000 0.480 312 V N -1.079 118.745 119.914 -0.151 0.000 3.087 312 V HA 0.809 4.927 4.120 -0.003 0.000 0.306 312 V C -1.267 175.019 176.094 0.320 0.000 1.187 312 V CA -0.557 61.810 62.300 0.112 0.000 0.999 312 V CB 1.916 33.796 31.823 0.096 0.000 1.049 312 V HN 1.540 nan 8.190 nan 0.000 0.431 313 V N 7.148 127.256 119.914 0.323 0.000 2.735 313 V HA 0.769 4.888 4.120 -0.003 0.000 0.310 313 V C -0.746 175.462 176.094 0.189 0.000 1.061 313 V CA -0.516 61.934 62.300 0.249 0.000 0.913 313 V CB 1.831 33.788 31.823 0.222 0.000 1.005 313 V HN 1.028 nan 8.190 nan 0.000 0.428 314 M N 6.314 126.007 119.600 0.154 0.000 2.326 314 M HA 0.885 5.363 4.480 -0.003 0.000 0.306 314 M C -1.006 175.360 176.300 0.110 0.000 1.054 314 M CA -0.376 55.007 55.300 0.138 0.000 0.922 314 M CB 1.830 34.517 32.600 0.145 0.000 1.632 314 M HN 0.938 nan 8.290 nan 0.000 0.436 315 A N 2.944 125.825 122.820 0.103 0.000 2.475 315 A HA 0.971 5.290 4.320 -0.003 0.000 0.301 315 A C -0.858 176.775 177.584 0.081 0.000 1.059 315 A CA -0.483 51.605 52.037 0.084 0.000 0.710 315 A CB 1.902 20.952 19.000 0.084 0.000 1.288 315 A HN 0.963 nan 8.150 nan 0.000 0.408 316 G N 0.812 109.651 108.800 0.065 0.000 2.659 316 G HA2 0.575 4.533 3.960 -0.003 0.000 0.296 316 G HA3 0.575 4.533 3.960 -0.003 0.000 0.296 316 G C -0.988 173.942 174.900 0.051 0.000 1.369 316 G CA -0.302 44.834 45.100 0.059 0.000 0.937 316 G HN 0.891 nan 8.290 nan 0.000 0.485 317 D N -0.256 120.173 120.400 0.048 0.000 2.414 317 D HA 0.209 4.848 4.640 -0.003 0.000 0.251 317 D C 0.179 176.491 176.300 0.019 0.000 1.252 317 D CA -0.512 53.510 54.000 0.037 0.000 0.999 317 D CB 1.289 42.107 40.800 0.031 0.000 1.093 317 D HN 0.226 nan 8.370 nan 0.000 0.515 318 R N -0.740 119.763 120.500 0.005 0.000 2.476 318 R HA 0.146 4.484 4.340 -0.003 0.000 0.276 318 R C 0.571 176.865 176.300 -0.011 0.000 0.941 318 R CA -0.434 55.662 56.100 -0.007 0.000 1.088 318 R CB -0.230 30.059 30.300 -0.018 0.000 1.216 318 R HN 0.478 nan 8.270 nan 0.000 0.533 319 R N 1.853 122.348 120.500 -0.008 0.000 2.441 319 R HA 0.220 4.558 4.340 -0.003 0.000 0.284 319 R C -0.464 175.836 176.300 -0.001 0.000 1.070 319 R CA 0.115 56.209 56.100 -0.010 0.000 1.047 319 R CB 0.757 31.049 30.300 -0.014 0.000 1.016 319 R HN 0.072 nan 8.270 nan 0.000 0.477 320 S N 1.684 117.381 115.700 -0.004 0.000 2.536 320 S HA 0.620 5.089 4.470 -0.003 0.000 0.287 320 S C -0.689 173.909 174.600 -0.003 0.000 1.101 320 S CA -0.629 57.571 58.200 0.001 0.000 0.950 320 S CB 2.076 65.277 63.200 0.002 0.000 1.056 320 S HN 0.743 nan 8.310 nan 0.000 0.481 321 T N -0.481 114.072 114.554 -0.001 0.000 2.865 321 T HA 0.673 5.021 4.350 -0.003 0.000 0.294 321 T C -1.409 173.289 174.700 -0.003 0.000 1.119 321 T CA -0.864 61.234 62.100 -0.003 0.000 1.007 321 T CB 1.690 70.556 68.868 -0.003 0.000 1.225 321 T HN 0.693 nan 8.240 nan 0.000 0.515 322 Q N 0.847 120.644 119.800 -0.004 0.000 2.533 322 Q HA 0.505 4.843 4.340 -0.003 0.000 0.251 322 Q C 0.568 176.565 176.000 -0.003 0.000 0.966 322 Q CA -0.497 55.303 55.803 -0.004 0.000 0.714 322 Q CB 1.397 30.132 28.738 -0.005 0.000 1.284 322 Q HN 1.388 nan 8.270 nan 0.000 0.478 323 G N 3.073 111.872 108.800 -0.002 0.000 2.556 323 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.283 323 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.283 323 G C 0.517 175.416 174.900 -0.002 0.000 1.177 323 G CA 0.308 45.407 45.100 -0.001 0.000 0.978 323 G HN 0.592 nan 8.290 nan 0.000 0.554 324 N N 0.752 119.450 118.700 -0.003 0.000 2.446 324 N HA 0.084 4.823 4.740 -0.003 0.000 0.179 324 N C 1.224 176.730 175.510 -0.008 0.000 1.054 324 N CA 0.644 53.691 53.050 -0.005 0.000 0.905 324 N CB -0.116 38.368 38.487 -0.006 0.000 0.973 324 N HN 0.542 nan 8.380 nan 0.000 0.448 325 M N 0.944 120.540 119.600 -0.007 0.000 2.217 325 M HA 0.216 4.694 4.480 -0.003 0.000 0.354 325 M C 0.106 176.400 176.300 -0.010 0.000 1.225 325 M CA -0.010 55.284 55.300 -0.009 0.000 1.137 325 M CB 1.305 33.900 32.600 -0.008 0.000 1.576 325 M HN -0.194 nan 8.290 nan 0.000 0.461 326 I N 2.547 123.109 120.570 -0.013 0.000 2.363 326 I HA 0.013 4.182 4.170 -0.003 0.000 0.292 326 I C 0.996 177.105 176.117 -0.013 0.000 1.075 326 I CA 0.076 61.367 61.300 -0.015 0.000 1.333 326 I CB 0.820 38.808 38.000 -0.021 0.000 1.415 326 I HN 0.839 nan 8.210 nan 0.000 0.502 327 S N 3.404 119.098 115.700 -0.011 0.000 2.512 327 S HA 0.344 4.812 4.470 -0.003 0.000 0.216 327 S C 0.589 175.183 174.600 -0.009 0.000 1.006 327 S CA -0.151 58.043 58.200 -0.009 0.000 0.915 327 S CB 0.669 63.865 63.200 -0.007 0.000 0.824 327 S HN 0.684 nan 8.310 nan 0.000 0.497 328 G N 0.227 109.020 108.800 -0.011 0.000 2.718 328 G HA2 0.606 4.564 3.960 -0.003 0.000 0.295 328 G HA3 0.606 4.564 3.960 -0.003 0.000 0.295 328 G C -0.408 174.482 174.900 -0.018 0.000 1.421 328 G CA -0.970 44.123 45.100 -0.011 0.000 0.902 328 G HN 0.116 nan 8.290 nan 0.000 0.501 329 R N -0.460 120.026 120.500 -0.022 0.000 2.531 329 R HA 0.190 4.528 4.340 -0.003 0.000 0.316 329 R C -0.100 176.180 176.300 -0.034 0.000 0.955 329 R CA 0.457 56.537 56.100 -0.033 0.000 1.120 329 R CB 1.000 31.275 30.300 -0.042 0.000 1.361 329 R HN 0.586 nan 8.270 nan 0.000 0.534 330 D N -0.700 119.686 120.400 -0.023 0.000 2.692 330 D HA 0.075 4.714 4.640 -0.003 0.000 0.290 330 D C -0.162 176.130 176.300 -0.014 0.000 1.455 330 D CA -0.342 53.647 54.000 -0.019 0.000 0.796 330 D CB 0.374 41.164 40.800 -0.016 0.000 1.131 330 D HN -0.250 nan 8.370 nan 0.000 0.467 331 V N 0.920 120.827 119.914 -0.011 0.000 2.763 331 V HA 0.124 4.243 4.120 -0.003 0.000 0.306 331 V C 0.803 176.880 176.094 -0.027 0.000 1.059 331 V CA -0.050 62.245 62.300 -0.008 0.000 1.138 331 V CB 0.535 32.361 31.823 0.004 0.000 0.940 331 V HN 0.192 nan 8.190 nan 0.000 0.489 332 R N 3.702 124.167 120.500 -0.058 0.000 2.295 332 R HA 0.400 4.739 4.340 -0.003 0.000 0.324 332 R C 0.278 176.452 176.300 -0.209 0.000 0.968 332 R CA -0.494 55.524 56.100 -0.137 0.000 0.837 332 R CB 1.332 31.519 30.300 -0.188 0.000 1.133 332 R HN 0.644 nan 8.270 nan 0.000 0.450 333 K N 1.073 121.381 120.400 -0.154 0.000 2.355 333 K HA 0.167 4.485 4.320 -0.003 0.000 0.198 333 K C -0.126 176.435 176.600 -0.064 0.000 1.039 333 K CA 0.152 56.403 56.287 -0.061 0.000 1.075 333 K CB 1.183 33.703 32.500 0.034 0.000 0.870 333 K HN 0.194 nan 8.250 nan 0.000 0.540 334 V N 2.081 121.873 119.914 -0.204 0.000 2.384 334 V HA 0.320 4.438 4.120 -0.003 0.000 0.287 334 V C -1.033 174.932 176.094 -0.216 0.000 1.020 334 V CA -0.822 61.437 62.300 -0.068 0.000 0.850 334 V CB 0.495 32.319 31.823 0.002 0.000 0.987 334 V HN 0.065 nan 8.190 nan 0.000 0.436 335 Y N 3.767 124.115 120.300 0.081 0.000 2.468 335 Y HA 0.600 5.148 4.550 -0.003 0.000 0.342 335 Y C 0.254 176.204 175.900 0.083 0.000 1.021 335 Y CA -0.938 57.208 58.100 0.077 0.000 1.079 335 Y CB 1.866 40.376 38.460 0.083 0.000 1.226 335 Y HN 0.433 nan 8.280 nan 0.000 0.460 336 I N 2.624 123.325 120.570 0.219 0.000 2.337 336 I HA 0.050 4.218 4.170 -0.003 0.000 0.291 336 I C 0.787 176.995 176.117 0.152 0.000 1.046 336 I CA 0.114 61.502 61.300 0.147 0.000 1.324 336 I CB 1.079 39.129 38.000 0.082 0.000 1.409 336 I HN 0.859 nan 8.210 nan 0.000 0.494 337 T N 0.498 115.138 114.554 0.144 0.000 3.051 337 T HA 0.104 4.452 4.350 -0.003 0.000 0.255 337 T C 0.166 174.868 174.700 0.004 0.000 1.085 337 T CA 0.059 62.211 62.100 0.086 0.000 1.109 337 T CB -0.074 68.876 68.868 0.137 0.000 0.921 337 T HN 0.718 nan 8.240 nan 0.000 0.488 338 D N -0.612 119.804 120.400 0.027 0.000 2.779 338 D HA 0.154 4.792 4.640 -0.003 0.000 0.331 338 D C -0.410 175.886 176.300 -0.006 0.000 1.331 338 D CA -0.657 53.348 54.000 0.009 0.000 0.866 338 D CB 0.171 40.974 40.800 0.004 0.000 1.409 338 D HN -0.226 nan 8.370 nan 0.000 0.486 339 D N -1.112 119.260 120.400 -0.046 0.000 2.265 339 D HA -0.129 4.510 4.640 -0.003 0.000 0.208 339 D C 0.326 176.324 176.300 -0.505 0.000 0.977 339 D CA 1.454 55.303 54.000 -0.253 0.000 0.871 339 D CB 0.063 40.687 40.800 -0.293 0.000 0.925 339 D HN 0.362 nan 8.370 nan 0.000 0.485 340 Y N -0.665 119.681 120.300 0.077 0.000 2.682 340 Y HA 0.165 4.713 4.550 -0.003 0.000 0.251 340 Y C 0.439 176.440 175.900 0.168 0.000 1.172 340 Y CA -0.387 57.782 58.100 0.114 0.000 1.186 340 Y CB 0.748 39.285 38.460 0.127 0.000 1.216 340 Y HN -0.197 nan 8.280 nan 0.000 0.540 341 T N -1.804 112.888 114.554 0.230 0.000 2.900 341 T HA 0.906 5.254 4.350 -0.003 0.000 0.303 341 T C -0.871 173.955 174.700 0.211 0.000 1.142 341 T CA -0.800 61.461 62.100 0.268 0.000 1.007 341 T CB 2.128 71.181 68.868 0.309 0.000 1.156 341 T HN 0.070 nan 8.240 nan 0.000 0.490 342 A N 1.440 124.401 122.820 0.234 0.000 2.435 342 A HA 0.848 5.167 4.320 -0.003 0.000 0.304 342 A C -0.319 177.410 177.584 0.241 0.000 1.064 342 A CA -0.896 51.272 52.037 0.217 0.000 0.727 342 A CB 1.787 20.894 19.000 0.179 0.000 1.284 342 A HN 0.941 nan 8.150 nan 0.000 0.415 343 T N 0.926 115.634 114.554 0.256 0.000 2.824 343 T HA 0.678 5.027 4.350 -0.003 0.000 0.282 343 T C 0.085 174.942 174.700 0.262 0.000 0.993 343 T CA -0.135 62.101 62.100 0.226 0.000 0.967 343 T CB 1.767 70.746 68.868 0.186 0.000 0.960 343 T HN 1.155 nan 8.240 nan 0.000 0.441 344 G N 2.246 111.169 108.800 0.204 0.000 2.461 344 G HA2 0.746 4.704 3.960 -0.003 0.000 0.323 344 G HA3 0.746 4.704 3.960 -0.003 0.000 0.323 344 G C -0.917 174.089 174.900 0.177 0.000 1.229 344 G CA -0.679 44.539 45.100 0.197 0.000 0.941 344 G HN 0.738 nan 8.290 nan 0.000 0.477 345 I N 1.007 121.691 120.570 0.189 0.000 2.608 345 I HA 0.667 4.835 4.170 -0.003 0.000 0.295 345 I C 0.140 176.328 176.117 0.117 0.000 1.049 345 I CA -1.071 60.320 61.300 0.152 0.000 1.063 345 I CB 2.257 40.352 38.000 0.158 0.000 1.248 345 I HN 0.594 nan 8.210 nan 0.000 0.424 346 A N 3.473 126.352 122.820 0.097 0.000 2.350 346 A HA 1.012 5.330 4.320 -0.003 0.000 0.318 346 A C 0.149 177.762 177.584 0.048 0.000 1.132 346 A CA 0.041 52.121 52.037 0.072 0.000 0.811 346 A CB 1.562 20.608 19.000 0.076 0.000 1.313 346 A HN 1.257 nan 8.150 nan 0.000 0.454 347 G N -0.660 108.158 108.800 0.030 0.000 2.418 347 G HA2 0.084 4.042 3.960 -0.003 0.000 0.206 347 G HA3 0.084 4.042 3.960 -0.003 0.000 0.206 347 G C -0.045 174.846 174.900 -0.015 0.000 1.202 347 G CA -0.191 44.914 45.100 0.008 0.000 1.061 347 G HN 1.412 nan 8.290 nan 0.000 0.563 348 T N 1.982 116.509 114.554 -0.045 0.000 2.829 348 T HA 0.449 4.798 4.350 -0.003 0.000 0.293 348 T C 1.793 176.448 174.700 -0.074 0.000 0.970 348 T CA 1.128 63.191 62.100 -0.061 0.000 1.168 348 T CB 1.123 69.940 68.868 -0.085 0.000 0.911 348 T HN 1.662 nan 8.240 nan 0.000 0.535 349 A N 4.141 126.935 122.820 -0.043 0.000 1.908 349 A HA -0.020 4.298 4.320 -0.003 0.000 0.218 349 A C 2.558 180.109 177.584 -0.055 0.000 1.181 349 A CA 1.772 53.791 52.037 -0.030 0.000 0.627 349 A CB -1.020 17.976 19.000 -0.008 0.000 0.818 349 A HN 0.927 nan 8.150 nan 0.000 0.445 350 A N -0.720 122.059 122.820 -0.069 0.000 1.902 350 A HA -0.017 4.301 4.320 -0.003 0.000 0.217 350 A C 2.226 179.724 177.584 -0.144 0.000 1.181 350 A CA 1.931 53.919 52.037 -0.081 0.000 0.623 350 A CB -0.878 18.081 19.000 -0.070 0.000 0.818 350 A HN 0.440 nan 8.150 nan 0.000 0.443 351 V N -0.369 119.412 119.914 -0.222 0.000 2.453 351 V HA -0.141 3.977 4.120 -0.003 0.000 0.247 351 V C 3.002 178.759 176.094 -0.563 0.000 1.048 351 V CA 1.578 63.621 62.300 -0.428 0.000 1.049 351 V CB -1.157 30.358 31.823 -0.514 0.000 0.672 351 V HN 0.608 nan 8.190 nan 0.000 0.457 352 A N 0.135 122.754 122.820 -0.335 0.000 1.883 352 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 352 A C 2.397 179.925 177.584 -0.093 0.000 1.186 352 A CA 2.220 54.148 52.037 -0.182 0.000 0.624 352 A CB -0.737 18.242 19.000 -0.036 0.000 0.822 352 A HN 0.325 nan 8.150 nan 0.000 0.444 353 V N -0.072 119.799 119.914 -0.071 0.000 2.343 353 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 353 V C 2.511 178.539 176.094 -0.111 0.000 1.051 353 V CA 2.237 64.499 62.300 -0.064 0.000 1.036 353 V CB -0.697 31.133 31.823 0.011 0.000 0.654 353 V HN 0.718 nan 8.190 nan 0.000 0.451 354 E N -0.373 119.768 120.200 -0.098 0.000 2.051 354 E HA -0.214 4.135 4.350 -0.003 0.000 0.192 354 E C 2.237 178.870 176.600 0.055 0.000 0.991 354 E CA 1.400 57.769 56.400 -0.051 0.000 0.799 354 E CB -0.101 29.550 29.700 -0.081 0.000 0.748 354 E HN 0.487 nan 8.360 nan 0.000 0.449 355 F N 0.861 120.745 119.950 -0.111 0.000 2.069 355 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 355 F C 2.487 178.204 175.800 -0.138 0.000 1.113 355 F CA 1.158 59.081 58.000 -0.128 0.000 1.214 355 F CB -1.372 37.533 39.000 -0.158 0.000 0.978 355 F HN 0.095 nan 8.300 nan 0.000 0.474 356 A N -0.326 122.483 122.820 -0.020 0.000 1.902 356 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 356 A C 2.428 179.912 177.584 -0.167 0.000 1.181 356 A CA 1.792 53.696 52.037 -0.221 0.000 0.623 356 A CB -0.798 17.694 19.000 -0.848 0.000 0.818 356 A HN 0.320 nan 8.150 nan 0.000 0.443 357 R N -0.972 119.424 120.500 -0.174 0.000 2.066 357 R HA -0.105 4.233 4.340 -0.003 0.000 0.232 357 R C 2.076 178.365 176.300 -0.018 0.000 1.131 357 R CA 1.668 57.715 56.100 -0.088 0.000 0.955 357 R CB -0.414 29.844 30.300 -0.070 0.000 0.851 357 R HN 0.423 nan 8.270 nan 0.000 0.432 358 L N 0.092 121.326 121.223 0.018 0.000 2.083 358 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 358 L C 2.036 178.940 176.870 0.057 0.000 1.083 358 L CA 1.670 56.530 54.840 0.033 0.000 0.752 358 L CB -0.738 41.355 42.059 0.057 0.000 0.899 358 L HN 0.235 nan 8.230 nan 0.000 0.433 359 Y N 0.185 120.438 120.300 -0.079 0.000 2.145 359 Y HA -0.190 4.359 4.550 -0.003 0.000 0.286 359 Y C 2.390 178.253 175.900 -0.062 0.000 1.145 359 Y CA 1.481 59.520 58.100 -0.101 0.000 1.148 359 Y CB -0.753 37.622 38.460 -0.142 0.000 0.981 359 Y HN 0.244 nan 8.280 nan 0.000 0.507 360 A N -0.783 121.992 122.820 -0.075 0.000 1.902 360 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 360 A C 2.401 179.925 177.584 -0.101 0.000 1.181 360 A CA 1.978 53.934 52.037 -0.136 0.000 0.623 360 A CB -1.311 17.665 19.000 -0.040 0.000 0.818 360 A HN 0.318 nan 8.150 nan 0.000 0.443 361 V N -0.023 119.860 119.914 -0.052 0.000 2.343 361 V HA -0.269 3.850 4.120 -0.003 0.000 0.247 361 V C 2.527 178.610 176.094 -0.020 0.000 1.051 361 V CA 2.333 64.617 62.300 -0.027 0.000 1.036 361 V CB -0.642 31.162 31.823 -0.032 0.000 0.654 361 V HN 0.780 nan 8.190 nan 0.000 0.451 362 E N -0.366 119.803 120.200 -0.051 0.000 2.110 362 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 362 E C 2.168 178.772 176.600 0.006 0.000 0.988 362 E CA 1.100 57.489 56.400 -0.018 0.000 0.804 362 E CB -0.024 29.665 29.700 -0.019 0.000 0.745 362 E HN 0.370 nan 8.360 nan 0.000 0.458 363 L N 1.325 122.459 121.223 -0.148 0.000 2.046 363 L HA -0.149 4.190 4.340 -0.003 0.000 0.208 363 L C 2.324 179.206 176.870 0.019 0.000 1.077 363 L CA 1.873 56.629 54.840 -0.140 0.000 0.747 363 L CB -0.737 41.130 42.059 -0.320 0.000 0.896 363 L HN 0.210 nan 8.230 nan 0.000 0.432 364 E N -1.830 118.381 120.200 0.018 0.000 2.152 364 E HA -0.260 4.088 4.350 -0.003 0.000 0.192 364 E C 2.168 178.828 176.600 0.101 0.000 0.983 364 E CA 0.735 57.167 56.400 0.054 0.000 0.818 364 E CB 0.028 29.748 29.700 0.032 0.000 0.758 364 E HN 0.569 nan 8.360 nan 0.000 0.467 365 H N -0.866 118.214 119.070 0.017 0.000 2.353 365 H HA -0.194 4.360 4.556 -0.003 0.000 0.300 365 H C 1.760 177.106 175.328 0.029 0.000 1.090 365 H CA 2.194 58.253 56.048 0.018 0.000 1.327 365 H CB -0.320 29.454 29.762 0.021 0.000 1.383 365 H HN 0.278 nan 8.280 nan 0.000 0.508 366 Y N 1.100 121.416 120.300 0.026 0.000 2.145 366 Y HA -0.180 4.368 4.550 -0.003 0.000 0.286 366 Y C 2.679 178.543 175.900 -0.060 0.000 1.145 366 Y CA 2.084 60.161 58.100 -0.038 0.000 1.148 366 Y CB -0.232 38.225 38.460 -0.005 0.000 0.981 366 Y HN 0.372 nan 8.280 nan 0.000 0.507 367 E N 0.126 120.399 120.200 0.121 0.000 2.085 367 E HA -0.262 4.086 4.350 -0.003 0.000 0.194 367 E C 2.042 178.604 176.600 -0.063 0.000 0.994 367 E CA 1.695 58.128 56.400 0.054 0.000 0.801 367 E CB -0.048 29.704 29.700 0.086 0.000 0.743 367 E HN 0.497 nan 8.360 nan 0.000 0.453 368 K N -0.020 120.329 120.400 -0.085 0.000 2.103 368 K HA -0.074 4.244 4.320 -0.003 0.000 0.204 368 K C 2.290 178.784 176.600 -0.177 0.000 1.052 368 K CA 0.787 57.010 56.287 -0.106 0.000 0.945 368 K CB -0.013 32.437 32.500 -0.084 0.000 0.722 368 K HN 0.188 nan 8.250 nan 0.000 0.443 369 L N 0.958 122.010 121.223 -0.286 0.000 2.072 369 L HA -0.143 4.196 4.340 -0.003 0.000 0.205 369 L C 1.909 178.598 176.870 -0.303 0.000 1.079 369 L CA 1.061 55.710 54.840 -0.319 0.000 0.752 369 L CB -0.083 41.717 42.059 -0.431 0.000 0.906 369 L HN 0.139 nan 8.230 nan 0.000 0.436 370 E N -0.624 119.330 120.200 -0.409 0.000 2.472 370 E HA 0.089 4.437 4.350 -0.003 0.000 0.196 370 E C 1.593 178.085 176.600 -0.181 0.000 1.033 370 E CA 0.796 56.977 56.400 -0.364 0.000 0.886 370 E CB 0.607 29.904 29.700 -0.672 0.000 0.944 370 E HN 0.455 nan 8.360 nan 0.000 0.492 371 G N 1.044 109.766 108.800 -0.131 0.000 2.205 371 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.261 371 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.261 371 G C 0.253 175.150 174.900 -0.005 0.000 0.980 371 G CA 0.553 45.620 45.100 -0.056 0.000 0.632 371 G HN 0.318 nan 8.290 nan 0.000 0.533 372 V N 1.701 121.626 119.914 0.018 0.000 3.049 372 V HA 0.807 4.925 4.120 -0.003 0.000 0.309 372 V C -2.245 173.963 176.094 0.191 0.000 1.148 372 V CA -1.518 60.840 62.300 0.097 0.000 0.990 372 V CB 2.619 34.501 31.823 0.099 0.000 1.039 372 V HN 0.105 nan 8.190 nan 0.000 0.430 373 P HA 0.273 nan 4.420 nan 0.000 0.274 373 P C -0.309 177.113 177.300 0.203 0.000 1.237 373 P CA -0.281 62.948 63.100 0.214 0.000 0.793 373 P CB 0.856 32.652 31.700 0.160 0.000 0.977 374 L N 0.975 122.230 121.223 0.054 0.000 2.483 374 L HA 0.086 4.424 4.340 -0.003 0.000 0.275 374 L C 1.609 178.464 176.870 -0.026 0.000 1.220 374 L CA 0.043 54.769 54.840 -0.190 0.000 0.833 374 L CB -0.111 41.698 42.059 -0.416 0.000 1.102 374 L HN 0.517 nan 8.230 nan 0.000 0.490 375 T N -1.493 113.044 114.554 -0.029 0.000 2.802 375 T HA -0.022 4.326 4.350 -0.003 0.000 0.305 375 T C 0.892 175.616 174.700 0.040 0.000 1.053 375 T CA -0.279 61.866 62.100 0.076 0.000 1.058 375 T CB 0.446 69.337 68.868 0.040 0.000 0.988 375 T HN 0.433 nan 8.240 nan 0.000 0.539 376 F N 1.668 121.610 119.950 -0.013 0.000 2.126 376 F HA 0.014 4.539 4.527 -0.003 0.000 0.299 376 F C 2.602 178.347 175.800 -0.091 0.000 1.096 376 F CA 1.650 59.624 58.000 -0.043 0.000 1.255 376 F CB -1.030 37.942 39.000 -0.047 0.000 0.997 376 F HN 0.769 nan 8.300 nan 0.000 0.479 377 A N -0.011 122.751 122.820 -0.097 0.000 1.933 377 A HA -0.072 4.247 4.320 -0.003 0.000 0.218 377 A C 2.496 179.883 177.584 -0.327 0.000 1.175 377 A CA 1.663 53.553 52.037 -0.245 0.000 0.628 377 A CB -1.747 17.180 19.000 -0.121 0.000 0.814 377 A HN 0.488 nan 8.150 nan 0.000 0.444 378 G N -0.415 108.237 108.800 -0.247 0.000 2.408 378 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 378 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 378 G C 1.657 176.387 174.900 -0.284 0.000 1.150 378 G CA 0.981 45.925 45.100 -0.261 0.000 0.776 378 G HN 0.582 nan 8.290 nan 0.000 0.542 379 K N -0.063 120.148 120.400 -0.316 0.000 2.057 379 K HA 0.061 4.380 4.320 -0.003 0.000 0.207 379 K C 2.390 178.858 176.600 -0.220 0.000 1.049 379 K CA 0.826 56.966 56.287 -0.246 0.000 0.931 379 K CB -0.232 32.090 32.500 -0.297 0.000 0.714 379 K HN 0.296 nan 8.250 nan 0.000 0.440 380 I N 1.574 121.864 120.570 -0.466 0.000 2.163 380 I HA -0.327 3.842 4.170 -0.003 0.000 0.243 380 I C 2.279 178.192 176.117 -0.340 0.000 1.085 380 I CA 1.190 62.241 61.300 -0.415 0.000 1.347 380 I CB -0.343 37.215 38.000 -0.736 0.000 1.044 380 I HN 0.215 nan 8.210 nan 0.000 0.408 381 N N 0.747 119.206 118.700 -0.402 0.000 2.120 381 N HA -0.179 4.560 4.740 -0.003 0.000 0.188 381 N C 1.925 177.351 175.510 -0.140 0.000 1.024 381 N CA 1.330 54.217 53.050 -0.272 0.000 0.852 381 N CB 0.030 38.385 38.487 -0.220 0.000 1.003 381 N HN 0.045 nan 8.380 nan 0.000 0.424 382 R N 0.192 120.622 120.500 -0.116 0.000 2.081 382 R HA -0.057 4.281 4.340 -0.003 0.000 0.235 382 R C 1.940 178.167 176.300 -0.121 0.000 1.131 382 R CA 0.515 56.582 56.100 -0.054 0.000 0.960 382 R CB -1.407 28.905 30.300 0.019 0.000 0.856 382 R HN 0.320 nan 8.270 nan 0.000 0.436 383 L N 0.813 121.890 121.223 -0.245 0.000 2.056 383 L HA -0.005 4.334 4.340 -0.003 0.000 0.207 383 L C 2.103 178.638 176.870 -0.558 0.000 1.078 383 L CA 1.932 56.344 54.840 -0.713 0.000 0.749 383 L CB -0.921 40.449 42.059 -1.148 0.000 0.901 383 L HN 0.163 nan 8.230 nan 0.000 0.433 384 A N -0.363 122.354 122.820 -0.172 0.000 1.902 384 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 384 A C 2.289 179.860 177.584 -0.022 0.000 1.181 384 A CA 2.068 54.161 52.037 0.093 0.000 0.623 384 A CB -0.835 18.365 19.000 0.334 0.000 0.818 384 A HN 0.485 nan 8.150 nan 0.000 0.443 385 I N -1.040 119.496 120.570 -0.058 0.000 2.286 385 I HA -0.275 3.893 4.170 -0.003 0.000 0.248 385 I C 2.704 178.756 176.117 -0.108 0.000 1.115 385 I CA 1.664 62.935 61.300 -0.049 0.000 1.392 385 I CB -0.194 37.784 38.000 -0.036 0.000 1.065 385 I HN 0.456 nan 8.210 nan 0.000 0.418 386 M N 0.213 119.679 119.600 -0.223 0.000 2.086 386 M HA -0.190 4.288 4.480 -0.003 0.000 0.261 386 M C 2.312 178.377 176.300 -0.391 0.000 1.067 386 M CA 1.747 56.855 55.300 -0.320 0.000 1.116 386 M CB 0.042 32.340 32.600 -0.504 0.000 1.348 386 M HN 0.029 nan 8.290 nan 0.000 0.407 387 V N 0.475 120.102 119.914 -0.479 0.000 2.295 387 V HA -0.278 3.841 4.120 -0.003 0.000 0.246 387 V C 2.428 178.509 176.094 -0.022 0.000 1.049 387 V CA 2.178 64.309 62.300 -0.281 0.000 1.024 387 V CB -0.906 30.794 31.823 -0.205 0.000 0.648 387 V HN 0.522 nan 8.190 nan 0.000 0.447 388 R N 1.516 122.006 120.500 -0.017 0.000 2.105 388 R HA -0.104 4.234 4.340 -0.003 0.000 0.239 388 R C 2.145 178.465 176.300 0.035 0.000 1.135 388 R CA 1.939 58.057 56.100 0.030 0.000 0.967 388 R CB -1.336 28.985 30.300 0.035 0.000 0.861 388 R HN 0.441 nan 8.270 nan 0.000 0.442 389 G N -0.588 108.223 108.800 0.020 0.000 2.498 389 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.219 389 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.219 389 G C 1.246 176.190 174.900 0.073 0.000 1.119 389 G CA 0.871 45.993 45.100 0.038 0.000 0.766 389 G HN 0.489 nan 8.290 nan 0.000 0.552 390 N N -0.470 118.301 118.700 0.119 0.000 2.280 390 N HA 0.097 4.836 4.740 -0.003 0.000 0.192 390 N C 1.761 177.326 175.510 0.092 0.000 1.109 390 N CA -0.253 52.882 53.050 0.141 0.000 0.855 390 N CB -0.009 38.654 38.487 0.293 0.000 0.974 390 N HN 0.130 nan 8.380 nan 0.000 0.482 391 L N 0.587 121.854 121.223 0.074 0.000 2.042 391 L HA -0.031 4.308 4.340 -0.003 0.000 0.210 391 L C 2.030 178.923 176.870 0.038 0.000 1.076 391 L CA 1.997 56.870 54.840 0.055 0.000 0.749 391 L CB -1.077 41.009 42.059 0.045 0.000 0.893 391 L HN 0.208 nan 8.230 nan 0.000 0.432 392 A N -0.530 122.309 122.820 0.032 0.000 1.865 392 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 392 A C 2.465 180.060 177.584 0.017 0.000 1.191 392 A CA 2.183 54.233 52.037 0.021 0.000 0.623 392 A CB -1.315 17.697 19.000 0.019 0.000 0.826 392 A HN 0.586 nan 8.150 nan 0.000 0.444 393 A N -0.295 122.536 122.820 0.017 0.000 1.933 393 A HA 0.143 4.462 4.320 -0.003 0.000 0.218 393 A C 2.494 180.079 177.584 0.002 0.000 1.175 393 A CA 2.162 54.202 52.037 0.005 0.000 0.628 393 A CB -1.006 17.993 19.000 -0.002 0.000 0.814 393 A HN 1.122 nan 8.150 nan 0.000 0.444 394 A N -0.385 122.444 122.820 0.014 0.000 1.933 394 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 394 A C 2.203 179.794 177.584 0.012 0.000 1.175 394 A CA 1.779 53.825 52.037 0.014 0.000 0.628 394 A CB -0.570 18.452 19.000 0.037 0.000 0.814 394 A HN 0.546 nan 8.150 nan 0.000 0.444 395 M N -0.996 118.613 119.600 0.014 0.000 2.374 395 M HA -0.154 4.324 4.480 -0.003 0.000 0.264 395 M C 1.623 177.926 176.300 0.006 0.000 1.067 395 M CA 1.140 56.446 55.300 0.011 0.000 1.103 395 M CB -0.257 32.350 32.600 0.012 0.000 1.402 395 M HN 0.462 nan 8.290 nan 0.000 0.444 396 Q N -0.267 119.535 119.800 0.003 0.000 2.320 396 Q HA 0.180 4.519 4.340 -0.003 0.000 0.201 396 Q C 0.978 176.975 176.000 -0.005 0.000 0.910 396 Q CA 0.328 56.130 55.803 -0.001 0.000 0.946 396 Q CB 0.598 29.335 28.738 -0.002 0.000 1.062 396 Q HN 0.687 nan 8.270 nan 0.000 0.503 397 G N 0.386 109.183 108.800 -0.005 0.000 2.159 397 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.227 397 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.227 397 G C 0.184 175.072 174.900 -0.019 0.000 0.986 397 G CA -0.303 44.792 45.100 -0.009 0.000 0.651 397 G HN 0.261 nan 8.290 nan 0.000 0.523 398 L N 0.544 121.752 121.223 -0.025 0.000 2.791 398 L HA 0.521 4.859 4.340 -0.003 0.000 0.239 398 L C 1.090 177.922 176.870 -0.064 0.000 1.203 398 L CA -0.492 54.318 54.840 -0.050 0.000 1.002 398 L CB 0.265 42.289 42.059 -0.058 0.000 1.295 398 L HN 0.426 nan 8.230 nan 0.000 0.504 399 L N 1.386 122.590 121.223 -0.031 0.000 2.499 399 L HA 0.431 4.770 4.340 -0.003 0.000 0.273 399 L C 0.258 177.109 176.870 -0.031 0.000 1.195 399 L CA 0.347 55.180 54.840 -0.013 0.000 0.882 399 L CB 0.313 42.380 42.059 0.014 0.000 1.133 399 L HN 0.223 nan 8.230 nan 0.000 0.483 400 A N 6.684 129.492 122.820 -0.020 0.000 2.374 400 A HA 0.736 5.055 4.320 -0.003 0.000 0.305 400 A C -1.313 176.363 177.584 0.152 0.000 1.053 400 A CA -0.589 51.438 52.037 -0.016 0.000 0.726 400 A CB 0.993 19.831 19.000 -0.271 0.000 1.229 400 A HN 0.687 nan 8.150 nan 0.000 0.431 401 L N 4.162 125.466 121.223 0.134 0.000 2.356 401 L HA 0.573 4.911 4.340 -0.003 0.000 0.277 401 L C -2.411 174.546 176.870 0.144 0.000 0.996 401 L CA -1.915 53.020 54.840 0.157 0.000 0.822 401 L CB 2.986 45.124 42.059 0.132 0.000 1.256 401 L HN 0.518 nan 8.230 nan 0.000 0.413 402 P HA 0.422 nan 4.420 nan 0.000 0.287 402 P C -1.475 175.925 177.300 0.166 0.000 1.279 402 P CA -0.745 62.383 63.100 0.047 0.000 0.867 402 P CB 2.688 34.255 31.700 -0.222 0.000 1.127 403 L N 2.414 123.741 121.223 0.174 0.000 2.381 403 L HA 0.557 4.895 4.340 -0.003 0.000 0.274 403 L C -1.406 175.605 176.870 0.235 0.000 0.988 403 L CA -0.887 54.100 54.840 0.245 0.000 0.824 403 L CB 1.448 43.619 42.059 0.188 0.000 1.263 403 L HN 0.165 nan 8.230 nan 0.000 0.410 404 L N 5.111 126.529 121.223 0.324 0.000 2.322 404 L HA 0.946 5.284 4.340 -0.003 0.000 0.281 404 L C -0.674 176.382 176.870 0.310 0.000 1.014 404 L CA -0.044 54.981 54.840 0.308 0.000 0.815 404 L CB 1.507 43.792 42.059 0.377 0.000 1.247 404 L HN 0.791 nan 8.230 nan 0.000 0.421 405 A N 3.113 126.108 122.820 0.292 0.000 2.386 405 A HA 0.983 5.301 4.320 -0.003 0.000 0.311 405 A C -0.379 177.383 177.584 0.298 0.000 1.068 405 A CA 0.120 52.312 52.037 0.258 0.000 0.743 405 A CB 1.522 20.644 19.000 0.203 0.000 1.258 405 A HN 1.022 nan 8.150 nan 0.000 0.429 406 G N -0.789 108.143 108.800 0.220 0.000 2.608 406 G HA2 0.523 4.481 3.960 -0.003 0.000 0.291 406 G HA3 0.523 4.481 3.960 -0.003 0.000 0.291 406 G C -2.187 172.731 174.900 0.030 0.000 1.425 406 G CA -0.413 44.816 45.100 0.216 0.000 0.787 406 G HN 1.102 nan 8.290 nan 0.000 0.484 407 Y N 0.884 121.162 120.300 -0.037 0.000 2.338 407 Y HA 0.544 5.092 4.550 -0.003 0.000 0.333 407 Y C -1.032 174.725 175.900 -0.238 0.000 0.968 407 Y CA -0.915 57.115 58.100 -0.117 0.000 1.123 407 Y CB 2.207 40.705 38.460 0.064 0.000 1.165 407 Y HN 0.459 nan 8.280 nan 0.000 0.452 408 D N 6.808 126.802 120.400 -0.676 0.000 2.380 408 D HA 0.095 4.734 4.640 -0.003 0.000 0.230 408 D C 1.313 177.293 176.300 -0.534 0.000 1.154 408 D CA -0.165 53.520 54.000 -0.525 0.000 0.859 408 D CB 0.529 41.033 40.800 -0.493 0.000 1.045 408 D HN 0.731 nan 8.370 nan 0.000 0.495 409 I N 1.573 121.837 120.570 -0.509 0.000 2.454 409 I HA -0.177 3.992 4.170 -0.003 0.000 0.254 409 I C 0.783 176.687 176.117 -0.354 0.000 1.156 409 I CA 0.952 61.976 61.300 -0.460 0.000 1.433 409 I CB -0.272 37.328 38.000 -0.668 0.000 1.082 409 I HN 0.285 nan 8.210 nan 0.000 0.432 410 H N 1.844 120.833 119.070 -0.136 0.000 2.539 410 H HA 0.473 5.027 4.556 -0.003 0.000 0.269 410 H C 1.176 176.441 175.328 -0.105 0.000 0.980 410 H CA 0.101 56.094 56.048 -0.091 0.000 1.152 410 H CB -0.350 29.379 29.762 -0.055 0.000 1.407 410 H HN 0.432 nan 8.280 nan 0.000 0.564 411 A N 1.180 123.941 122.820 -0.098 0.000 2.445 411 A HA 0.188 4.506 4.320 -0.003 0.000 0.242 411 A C 1.596 179.133 177.584 -0.079 0.000 1.075 411 A CA 0.316 52.282 52.037 -0.118 0.000 0.777 411 A CB 0.461 19.318 19.000 -0.238 0.000 1.013 411 A HN 0.415 nan 8.150 nan 0.000 0.493 412 S N 0.948 116.614 115.700 -0.057 0.000 2.343 412 S HA -0.127 4.342 4.470 -0.003 0.000 0.219 412 S C 0.638 175.211 174.600 -0.044 0.000 1.033 412 S CA 1.347 59.525 58.200 -0.037 0.000 1.014 412 S CB -0.453 62.730 63.200 -0.027 0.000 0.915 412 S HN 0.837 nan 8.310 nan 0.000 0.435 413 D N 2.776 123.139 120.400 -0.061 0.000 2.396 413 D HA 0.411 5.050 4.640 -0.003 0.000 0.225 413 D C -2.025 174.226 176.300 -0.082 0.000 1.121 413 D CA -2.652 51.316 54.000 -0.054 0.000 0.853 413 D CB 1.445 42.219 40.800 -0.043 0.000 1.043 413 D HN -0.066 nan 8.370 nan 0.000 0.500 414 P HA -0.182 nan 4.420 nan 0.000 0.216 414 P C 1.236 178.540 177.300 0.006 0.000 1.150 414 P CA 0.967 64.061 63.100 -0.010 0.000 0.843 414 P CB 0.264 32.005 31.700 0.068 0.000 0.787 415 Q N -0.680 119.120 119.800 0.000 0.000 2.226 415 Q HA -0.070 4.268 4.340 -0.003 0.000 0.204 415 Q C 1.687 177.660 176.000 -0.044 0.000 0.975 415 Q CA 1.782 57.587 55.803 0.003 0.000 0.866 415 Q CB -0.583 28.160 28.738 0.009 0.000 0.915 415 Q HN 0.369 nan 8.270 nan 0.000 0.440 416 S N -1.921 113.728 115.700 -0.084 0.000 2.593 416 S HA 0.393 4.862 4.470 -0.003 0.000 0.236 416 S C 1.433 175.907 174.600 -0.211 0.000 0.991 416 S CA 0.213 58.345 58.200 -0.113 0.000 0.963 416 S CB 0.632 63.786 63.200 -0.076 0.000 0.865 416 S HN 0.216 nan 8.310 nan 0.000 0.488 417 A N 1.403 124.020 122.820 -0.340 0.000 2.225 417 A HA 0.418 4.737 4.320 -0.003 0.000 0.215 417 A C 1.368 178.564 177.584 -0.647 0.000 1.164 417 A CA 0.498 52.169 52.037 -0.610 0.000 0.710 417 A CB -1.135 17.226 19.000 -1.065 0.000 0.780 417 A HN 0.697 nan 8.150 nan 0.000 0.473 418 G N -0.127 108.445 108.800 -0.380 0.000 2.441 418 G HA2 0.443 4.401 3.960 -0.003 0.000 0.243 418 G HA3 0.443 4.401 3.960 -0.003 0.000 0.243 418 G C -0.092 174.658 174.900 -0.250 0.000 1.281 418 G CA -0.413 44.545 45.100 -0.236 0.000 0.854 418 G HN 0.266 nan 8.290 nan 0.000 0.560 419 R N 1.059 121.415 120.500 -0.241 0.000 2.628 419 R HA 0.460 4.798 4.340 -0.003 0.000 0.288 419 R C -0.983 175.317 176.300 -0.001 0.000 0.980 419 R CA -0.718 55.246 56.100 -0.227 0.000 0.891 419 R CB 2.172 32.059 30.300 -0.688 0.000 1.188 419 R HN 0.476 nan 8.270 nan 0.000 0.450 420 I N 2.389 122.995 120.570 0.060 0.000 2.447 420 I HA 0.413 4.581 4.170 -0.003 0.000 0.287 420 I C -0.590 175.608 176.117 0.134 0.000 1.023 420 I CA -1.035 60.335 61.300 0.117 0.000 1.083 420 I CB 2.363 40.407 38.000 0.072 0.000 1.245 420 I HN 0.091 nan 8.210 nan 0.000 0.434 421 V N 4.566 124.590 119.914 0.182 0.000 2.588 421 V HA 0.514 4.633 4.120 -0.003 0.000 0.304 421 V C -0.047 176.068 176.094 0.035 0.000 1.042 421 V CA -0.573 61.778 62.300 0.086 0.000 0.877 421 V CB 1.952 33.825 31.823 0.082 0.000 0.996 421 V HN 0.845 nan 8.190 nan 0.000 0.425 422 S N 3.458 119.091 115.700 -0.111 0.000 2.621 422 S HA 0.904 5.373 4.470 -0.003 0.000 0.302 422 S C -1.058 173.357 174.600 -0.307 0.000 1.093 422 S CA -0.620 57.563 58.200 -0.028 0.000 1.017 422 S CB 1.762 64.974 63.200 0.020 0.000 1.077 422 S HN 0.368 nan 8.310 nan 0.000 0.517 423 F N 0.457 120.448 119.950 0.069 0.000 2.576 423 F HA 0.506 5.032 4.527 -0.003 0.000 0.313 423 F C -0.183 175.642 175.800 0.041 0.000 1.078 423 F CA -0.798 57.241 58.000 0.066 0.000 0.921 423 F CB 1.934 40.954 39.000 0.034 0.000 1.232 423 F HN 0.771 nan 8.300 nan 0.000 0.459 424 D N 0.691 121.202 120.400 0.185 0.000 2.494 424 D HA 0.533 5.172 4.640 -0.003 0.000 0.259 424 D C 0.714 177.091 176.300 0.128 0.000 1.109 424 D CA -0.655 53.414 54.000 0.115 0.000 1.040 424 D CB 1.007 41.834 40.800 0.045 0.000 1.175 424 D HN 0.526 nan 8.370 nan 0.000 0.584 425 A N -0.215 122.660 122.820 0.092 0.000 2.076 425 A HA 0.100 4.418 4.320 -0.003 0.000 0.220 425 A C 1.942 179.574 177.584 0.080 0.000 1.160 425 A CA 1.804 53.894 52.037 0.088 0.000 0.653 425 A CB -1.133 17.906 19.000 0.065 0.000 0.801 425 A HN 0.688 nan 8.150 nan 0.000 0.455 426 A N -2.111 120.749 122.820 0.066 0.000 2.275 426 A HA 0.440 4.759 4.320 -0.003 0.000 0.212 426 A C 1.675 179.303 177.584 0.074 0.000 1.201 426 A CA 1.088 53.158 52.037 0.055 0.000 0.843 426 A CB -0.716 18.303 19.000 0.031 0.000 0.873 426 A HN 1.808 nan 8.150 nan 0.000 0.492 427 G N -1.717 107.153 108.800 0.117 0.000 2.175 427 G HA2 -0.039 3.920 3.960 -0.003 0.000 0.244 427 G HA3 -0.039 3.920 3.960 -0.003 0.000 0.244 427 G C 0.683 175.725 174.900 0.236 0.000 0.982 427 G CA 0.104 45.311 45.100 0.178 0.000 0.641 427 G HN 1.382 nan 8.290 nan 0.000 0.527 428 G N 0.323 109.191 108.800 0.112 0.000 2.442 428 G HA2 0.497 4.455 3.960 -0.003 0.000 0.249 428 G HA3 0.497 4.455 3.960 -0.003 0.000 0.249 428 G C 0.476 175.352 174.900 -0.041 0.000 1.263 428 G CA 0.272 45.347 45.100 -0.041 0.000 0.846 428 G HN 1.004 nan 8.290 nan 0.000 0.555 429 W N 0.990 122.171 121.300 -0.200 0.000 2.975 429 W HA 0.687 5.345 4.660 -0.003 0.000 0.342 429 W C -1.228 175.096 176.519 -0.326 0.000 1.168 429 W CA -1.621 55.434 57.345 -0.483 0.000 1.141 429 W CB 1.555 30.599 29.460 -0.694 0.000 1.445 429 W HN 0.495 nan 8.180 nan 0.000 0.560 430 N N 0.771 119.389 118.700 -0.137 0.000 2.455 430 N HA 0.372 5.110 4.740 -0.003 0.000 0.285 430 N C -1.814 173.720 175.510 0.040 0.000 1.080 430 N CA -0.470 52.516 53.050 -0.106 0.000 0.932 430 N CB 1.875 40.264 38.487 -0.163 0.000 1.610 430 N HN 0.450 nan 8.380 nan 0.000 0.493 431 I N 1.998 122.658 120.570 0.150 0.000 2.436 431 I HA 0.118 4.286 4.170 -0.003 0.000 0.289 431 I C 0.603 176.741 176.117 0.036 0.000 1.083 431 I CA -0.345 61.037 61.300 0.136 0.000 1.372 431 I CB 0.576 38.695 38.000 0.200 0.000 1.408 431 I HN 0.582 nan 8.210 nan 0.000 0.516 432 E N 6.523 126.727 120.200 0.007 0.000 2.413 432 E HA -0.006 4.342 4.350 -0.003 0.000 0.263 432 E C 0.274 176.837 176.600 -0.061 0.000 1.015 432 E CA 0.610 56.979 56.400 -0.051 0.000 0.916 432 E CB 0.652 30.311 29.700 -0.068 0.000 0.947 432 E HN 0.519 nan 8.360 nan 0.000 0.440 433 E N 3.338 123.482 120.200 -0.094 0.000 2.541 433 E HA 0.042 4.391 4.350 -0.003 0.000 0.219 433 E C 0.116 176.651 176.600 -0.109 0.000 0.922 433 E CA 0.050 56.402 56.400 -0.079 0.000 1.095 433 E CB 0.487 30.152 29.700 -0.058 0.000 1.112 433 E HN 0.610 nan 8.360 nan 0.000 0.516 434 E N 0.629 120.707 120.200 -0.204 0.000 2.437 434 E HA 0.124 4.472 4.350 -0.003 0.000 0.189 434 E C 0.940 177.302 176.600 -0.395 0.000 1.054 434 E CA 0.348 56.587 56.400 -0.269 0.000 0.874 434 E CB 0.674 30.164 29.700 -0.350 0.000 1.011 434 E HN 0.349 nan 8.360 nan 0.000 0.474 435 G N 1.345 109.963 108.800 -0.302 0.000 2.234 435 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.235 435 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.235 435 G C -0.089 174.638 174.900 -0.289 0.000 0.997 435 G CA 0.413 45.349 45.100 -0.274 0.000 0.623 435 G HN 0.343 nan 8.290 nan 0.000 0.514 436 Y N -1.829 118.294 120.300 -0.295 0.000 2.656 436 Y HA 0.866 5.415 4.550 -0.002 0.000 0.334 436 Y C -0.746 175.099 175.900 -0.091 0.000 1.179 436 Y CA -1.182 56.809 58.100 -0.182 0.000 1.050 436 Y CB 0.942 39.245 38.460 -0.260 0.000 1.308 436 Y HN 0.464 nan 8.280 nan 0.000 0.456 437 Q N 1.401 121.300 119.800 0.165 0.000 2.630 437 Q HA 0.895 5.233 4.340 -0.003 0.000 0.295 437 Q C -2.051 174.043 176.000 0.156 0.000 0.944 437 Q CA -0.131 55.739 55.803 0.111 0.000 0.766 437 Q CB 2.548 31.309 28.738 0.038 0.000 1.471 437 Q HN 1.467 nan 8.270 nan 0.000 0.416 438 A N 0.386 123.280 122.820 0.123 0.000 2.604 438 A HA 0.801 5.119 4.320 -0.003 0.000 0.295 438 A C -1.454 176.186 177.584 0.094 0.000 1.067 438 A CA 0.017 52.123 52.037 0.115 0.000 0.683 438 A CB 1.071 20.139 19.000 0.114 0.000 1.281 438 A HN 1.250 nan 8.150 nan 0.000 0.407 439 V N -1.267 118.704 119.914 0.096 0.000 3.040 439 V HA 1.043 5.161 4.120 -0.003 0.000 0.312 439 V C 0.334 176.476 176.094 0.080 0.000 1.115 439 V CA -0.094 62.258 62.300 0.086 0.000 0.998 439 V CB 0.912 32.798 31.823 0.104 0.000 1.042 439 V HN 2.926 nan 8.190 nan 0.000 0.433 440 G N 1.887 110.727 108.800 0.067 0.000 2.479 440 G HA2 0.129 4.087 3.960 -0.003 0.000 0.686 440 G HA3 0.129 4.087 3.960 -0.003 0.000 0.686 440 G C 0.448 175.382 174.900 0.056 0.000 1.295 440 G CA 0.310 45.448 45.100 0.063 0.000 0.922 440 G HN 2.232 nan 8.290 nan 0.000 0.582 441 S N -1.223 114.513 115.700 0.061 0.000 2.469 441 S HA 0.150 4.618 4.470 -0.003 0.000 0.238 441 S C 2.023 176.691 174.600 0.114 0.000 0.998 441 S CA 1.928 60.169 58.200 0.069 0.000 0.957 441 S CB 0.076 63.319 63.200 0.071 0.000 0.764 441 S HN 2.131 nan 8.310 nan 0.000 0.514 442 G N 1.066 109.948 108.800 0.136 0.000 3.393 442 G HA2 0.244 4.203 3.960 -0.003 0.000 0.255 442 G HA3 0.244 4.203 3.960 -0.003 0.000 0.255 442 G C 1.229 176.233 174.900 0.173 0.000 1.097 442 G CA 0.312 45.562 45.100 0.250 0.000 0.780 442 G HN 0.622 nan 8.290 nan 0.000 0.540 443 S N 0.540 116.284 115.700 0.074 0.000 2.382 443 S HA -0.091 4.377 4.470 -0.003 0.000 0.228 443 S C 2.158 176.755 174.600 -0.005 0.000 1.027 443 S CA 0.711 58.940 58.200 0.049 0.000 0.991 443 S CB -0.222 63.004 63.200 0.043 0.000 0.823 443 S HN 0.073 nan 8.310 nan 0.000 0.469 444 L N 0.516 121.655 121.223 -0.140 0.000 2.093 444 L HA 0.193 4.532 4.340 -0.003 0.000 0.208 444 L C 2.260 179.008 176.870 -0.203 0.000 1.085 444 L CA 1.224 55.926 54.840 -0.230 0.000 0.755 444 L CB -1.564 40.254 42.059 -0.403 0.000 0.904 444 L HN 0.271 nan 8.230 nan 0.000 0.435 445 F N -0.420 119.546 119.950 0.026 0.000 2.146 445 F HA -0.107 4.419 4.527 -0.002 0.000 0.298 445 F C 2.478 178.290 175.800 0.020 0.000 1.096 445 F CA 0.968 58.980 58.000 0.020 0.000 1.275 445 F CB -1.324 37.682 39.000 0.011 0.000 1.008 445 F HN 0.055 nan 8.300 nan 0.000 0.480 446 A N 0.154 123.093 122.820 0.199 0.000 1.877 446 A HA -0.205 4.113 4.320 -0.003 0.000 0.216 446 A C 2.264 179.879 177.584 0.053 0.000 1.186 446 A CA 1.741 53.849 52.037 0.118 0.000 0.620 446 A CB -0.668 18.397 19.000 0.110 0.000 0.822 446 A HN 0.319 nan 8.150 nan 0.000 0.443 447 K N -0.171 120.269 120.400 0.067 0.000 2.097 447 K HA -0.059 4.259 4.320 -0.003 0.000 0.205 447 K C 2.260 178.883 176.600 0.039 0.000 1.050 447 K CA 1.449 57.787 56.287 0.085 0.000 0.938 447 K CB -0.156 32.445 32.500 0.168 0.000 0.718 447 K HN 0.438 nan 8.250 nan 0.000 0.442 448 S N 0.410 116.141 115.700 0.050 0.000 2.423 448 S HA -0.107 4.361 4.470 -0.003 0.000 0.231 448 S C 1.956 176.574 174.600 0.031 0.000 1.014 448 S CA 1.117 59.348 58.200 0.052 0.000 0.965 448 S CB -0.034 63.206 63.200 0.067 0.000 0.785 448 S HN 0.294 nan 8.310 nan 0.000 0.495 449 S N 1.436 117.153 115.700 0.028 0.000 2.357 449 S HA 0.055 4.524 4.470 -0.003 0.000 0.221 449 S C 1.898 176.458 174.600 -0.067 0.000 1.031 449 S CA 0.816 59.025 58.200 0.015 0.000 0.982 449 S CB -0.298 62.933 63.200 0.051 0.000 0.853 449 S HN 0.428 nan 8.310 nan 0.000 0.458 450 M N 1.060 120.544 119.600 -0.194 0.000 2.213 450 M HA -0.076 4.403 4.480 -0.003 0.000 0.263 450 M C 2.305 178.339 176.300 -0.444 0.000 1.062 450 M CA 1.359 56.410 55.300 -0.415 0.000 1.105 450 M CB -0.343 31.749 32.600 -0.847 0.000 1.385 450 M HN 0.322 nan 8.290 nan 0.000 0.417 451 K N 0.631 120.848 120.400 -0.306 0.000 2.074 451 K HA -0.187 4.132 4.320 -0.003 0.000 0.209 451 K C 1.760 178.387 176.600 0.046 0.000 1.048 451 K CA 1.289 57.571 56.287 -0.008 0.000 0.926 451 K CB 0.148 32.709 32.500 0.102 0.000 0.713 451 K HN 0.127 nan 8.250 nan 0.000 0.444 452 K N 0.214 120.624 120.400 0.017 0.000 2.305 452 K HA 0.027 4.345 4.320 -0.003 0.000 0.199 452 K C 1.826 178.449 176.600 0.038 0.000 1.047 452 K CA 0.626 56.936 56.287 0.038 0.000 0.976 452 K CB 0.312 32.832 32.500 0.032 0.000 0.765 452 K HN 0.273 nan 8.250 nan 0.000 0.474 453 L N -1.045 120.193 121.223 0.025 0.000 2.609 453 L HA 0.084 4.423 4.340 -0.003 0.000 0.230 453 L C 1.947 178.861 176.870 0.074 0.000 1.087 453 L CA -0.036 54.823 54.840 0.033 0.000 0.874 453 L CB -0.228 41.839 42.059 0.015 0.000 1.114 453 L HN -0.046 nan 8.230 nan 0.000 0.488 454 Y N 1.976 122.244 120.300 -0.054 0.000 2.241 454 Y HA -0.331 4.217 4.550 -0.003 0.000 0.286 454 Y C 2.830 178.757 175.900 0.045 0.000 1.166 454 Y CA 1.445 59.546 58.100 0.001 0.000 1.203 454 Y CB -0.281 38.215 38.460 0.061 0.000 0.977 454 Y HN 0.290 nan 8.280 nan 0.000 0.529 455 S N -0.913 114.780 115.700 -0.012 0.000 2.500 455 S HA -0.209 4.259 4.470 -0.003 0.000 0.239 455 S C 1.563 176.099 174.600 -0.107 0.000 0.989 455 S CA 1.222 59.372 58.200 -0.083 0.000 0.951 455 S CB -0.466 62.735 63.200 0.000 0.000 0.759 455 S HN 0.672 nan 8.310 nan 0.000 0.523 456 Q N 0.528 120.278 119.800 -0.083 0.000 2.451 456 Q HA 0.228 4.566 4.340 -0.003 0.000 0.206 456 Q C -0.387 175.558 176.000 -0.090 0.000 0.947 456 Q CA 0.056 55.819 55.803 -0.066 0.000 0.937 456 Q CB 0.268 28.985 28.738 -0.034 0.000 1.025 456 Q HN 0.404 nan 8.270 nan 0.000 0.511 457 V N 1.850 121.666 119.914 -0.165 0.000 2.405 457 V HA 0.027 4.145 4.120 -0.003 0.000 0.264 457 V C 1.043 177.070 176.094 -0.111 0.000 1.048 457 V CA 0.761 62.981 62.300 -0.134 0.000 0.966 457 V CB 0.898 32.618 31.823 -0.171 0.000 1.015 457 V HN 0.356 nan 8.190 nan 0.000 0.477 458 T N -0.465 114.059 114.554 -0.050 0.000 2.975 458 T HA 0.306 4.655 4.350 -0.003 0.000 0.261 458 T C 0.033 174.749 174.700 0.027 0.000 0.984 458 T CA 0.311 62.400 62.100 -0.017 0.000 0.911 458 T CB 0.255 69.107 68.868 -0.026 0.000 1.127 458 T HN 0.719 nan 8.240 nan 0.000 0.514 459 D N -1.242 119.158 120.400 -0.000 0.000 2.792 459 D HA 0.424 5.063 4.640 -0.003 0.000 0.335 459 D C 1.282 177.343 176.300 -0.399 0.000 1.353 459 D CA -0.269 53.711 54.000 -0.033 0.000 0.839 459 D CB 0.269 41.039 40.800 -0.049 0.000 1.396 459 D HN -0.049 nan 8.370 nan 0.000 0.479 460 G N -0.527 107.801 108.800 -0.788 0.000 2.469 460 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.219 460 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.219 460 G C 1.026 175.617 174.900 -0.515 0.000 1.150 460 G CA 1.512 45.902 45.100 -1.183 0.000 0.763 460 G HN 0.618 nan 8.290 nan 0.000 0.561 461 D N 0.313 120.540 120.400 -0.289 0.000 2.103 461 D HA -0.114 4.524 4.640 -0.003 0.000 0.199 461 D C 2.864 179.082 176.300 -0.137 0.000 0.978 461 D CA 1.624 55.521 54.000 -0.172 0.000 0.829 461 D CB -0.063 40.667 40.800 -0.117 0.000 0.981 461 D HN 0.364 nan 8.370 nan 0.000 0.464 462 S N -0.946 114.677 115.700 -0.128 0.000 2.419 462 S HA -0.052 4.417 4.470 -0.003 0.000 0.233 462 S C 2.218 176.779 174.600 -0.064 0.000 1.016 462 S CA 1.030 59.180 58.200 -0.083 0.000 0.974 462 S CB -0.786 62.373 63.200 -0.068 0.000 0.786 462 S HN 0.292 nan 8.310 nan 0.000 0.492 463 G N 1.767 110.506 108.800 -0.102 0.000 2.402 463 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.216 463 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.216 463 G C 1.337 176.236 174.900 -0.001 0.000 1.162 463 G CA 0.821 45.910 45.100 -0.017 0.000 0.777 463 G HN 0.462 nan 8.290 nan 0.000 0.539 464 L N 0.771 121.955 121.223 -0.065 0.000 2.083 464 L HA 0.079 4.417 4.340 -0.003 0.000 0.209 464 L C 2.693 179.556 176.870 -0.012 0.000 1.083 464 L CA 2.112 56.934 54.840 -0.030 0.000 0.752 464 L CB -0.547 41.475 42.059 -0.062 0.000 0.899 464 L HN 0.263 nan 8.230 nan 0.000 0.433 465 R N -1.115 119.368 120.500 -0.029 0.000 2.081 465 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 465 R C 2.030 178.330 176.300 0.000 0.000 1.131 465 R CA 1.838 57.924 56.100 -0.023 0.000 0.960 465 R CB -0.301 29.975 30.300 -0.039 0.000 0.856 465 R HN 0.338 nan 8.270 nan 0.000 0.436 466 V N 1.274 121.197 119.914 0.015 0.000 2.343 466 V HA -0.209 3.910 4.120 -0.003 0.000 0.247 466 V C 2.549 178.672 176.094 0.049 0.000 1.051 466 V CA 1.840 64.160 62.300 0.034 0.000 1.036 466 V CB -0.751 31.109 31.823 0.061 0.000 0.654 466 V HN 0.553 nan 8.190 nan 0.000 0.451 467 A N 0.001 122.859 122.820 0.063 0.000 1.883 467 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 467 A C 2.392 180.021 177.584 0.076 0.000 1.186 467 A CA 2.282 54.365 52.037 0.076 0.000 0.624 467 A CB -0.780 18.273 19.000 0.088 0.000 0.822 467 A HN 0.343 nan 8.150 nan 0.000 0.444 468 V N -0.087 119.866 119.914 0.065 0.000 2.343 468 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 468 V C 2.500 178.658 176.094 0.105 0.000 1.051 468 V CA 2.334 64.683 62.300 0.081 0.000 1.036 468 V CB -0.747 31.107 31.823 0.053 0.000 0.654 468 V HN 0.781 nan 8.190 nan 0.000 0.451 469 E N 0.208 120.450 120.200 0.070 0.000 2.106 469 E HA -0.179 4.170 4.350 -0.003 0.000 0.192 469 E C 2.221 178.900 176.600 0.132 0.000 0.984 469 E CA 1.177 57.626 56.400 0.081 0.000 0.806 469 E CB -0.218 29.497 29.700 0.024 0.000 0.750 469 E HN 0.573 nan 8.360 nan 0.000 0.458 470 A N 0.872 123.748 122.820 0.093 0.000 1.898 470 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 470 A C 2.163 179.815 177.584 0.114 0.000 1.181 470 A CA 0.999 53.087 52.037 0.085 0.000 0.620 470 A CB -0.608 18.419 19.000 0.046 0.000 0.819 470 A HN 0.309 nan 8.150 nan 0.000 0.442 471 L N -2.194 119.101 121.223 0.120 0.000 2.083 471 L HA -0.194 4.144 4.340 -0.003 0.000 0.209 471 L C 2.578 179.519 176.870 0.118 0.000 1.083 471 L CA 1.716 56.624 54.840 0.114 0.000 0.752 471 L CB -0.583 41.544 42.059 0.113 0.000 0.899 471 L HN 0.605 nan 8.230 nan 0.000 0.433 472 Y N 0.919 121.241 120.300 0.037 0.000 2.181 472 Y HA -0.280 4.268 4.550 -0.003 0.000 0.288 472 Y C 2.368 178.272 175.900 0.006 0.000 1.146 472 Y CA 1.716 59.830 58.100 0.024 0.000 1.164 472 Y CB -0.069 38.407 38.460 0.026 0.000 0.982 472 Y HN 0.199 nan 8.280 nan 0.000 0.515 473 D N -0.167 120.324 120.400 0.152 0.000 2.178 473 D HA -0.128 4.511 4.640 -0.003 0.000 0.202 473 D C 2.219 178.499 176.300 -0.033 0.000 0.974 473 D CA 1.183 55.218 54.000 0.059 0.000 0.841 473 D CB -0.285 40.585 40.800 0.116 0.000 0.953 473 D HN 0.489 nan 8.370 nan 0.000 0.478 474 A N 1.222 124.062 122.820 0.033 0.000 1.877 474 A HA -0.065 4.253 4.320 -0.003 0.000 0.216 474 A C 2.331 179.867 177.584 -0.080 0.000 1.186 474 A CA 2.093 54.167 52.037 0.062 0.000 0.620 474 A CB -0.603 18.465 19.000 0.114 0.000 0.822 474 A HN 0.232 nan 8.150 nan 0.000 0.443 475 A N -0.462 122.280 122.820 -0.129 0.000 1.969 475 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 475 A C 1.835 179.253 177.584 -0.277 0.000 1.169 475 A CA 1.974 53.898 52.037 -0.189 0.000 0.635 475 A CB -0.588 18.286 19.000 -0.209 0.000 0.810 475 A HN 0.464 nan 8.150 nan 0.000 0.445 476 D N -0.229 119.954 120.400 -0.361 0.000 2.178 476 D HA -0.115 4.524 4.640 -0.003 0.000 0.201 476 D C 0.938 177.041 176.300 -0.330 0.000 0.980 476 D CA 1.371 55.163 54.000 -0.346 0.000 0.842 476 D CB -0.031 40.581 40.800 -0.313 0.000 0.948 476 D HN 0.413 nan 8.370 nan 0.000 0.472 477 D N -0.970 119.149 120.400 -0.468 0.000 2.423 477 D HA 0.026 4.664 4.640 -0.003 0.000 0.208 477 D C -0.331 175.612 176.300 -0.595 0.000 1.068 477 D CA 0.075 53.641 54.000 -0.723 0.000 0.860 477 D CB 0.524 40.418 40.800 -1.510 0.000 0.992 477 D HN 0.165 nan 8.370 nan 0.000 0.504 478 D N 0.100 120.300 120.400 -0.333 0.000 2.462 478 D HA 0.063 4.701 4.640 -0.003 0.000 0.245 478 D C 1.202 177.465 176.300 -0.062 0.000 1.122 478 D CA -0.390 53.565 54.000 -0.076 0.000 0.864 478 D CB 1.356 42.222 40.800 0.110 0.000 1.098 478 D HN -0.192 nan 8.370 nan 0.000 0.541 479 S N 2.510 118.181 115.700 -0.047 0.000 2.469 479 S HA -0.137 4.332 4.470 -0.003 0.000 0.238 479 S C 1.705 176.292 174.600 -0.023 0.000 0.998 479 S CA 0.709 58.883 58.200 -0.044 0.000 0.957 479 S CB -0.123 63.057 63.200 -0.033 0.000 0.764 479 S HN 0.435 nan 8.310 nan 0.000 0.514 480 A N 0.524 123.345 122.820 0.000 0.000 2.251 480 A HA 0.349 4.668 4.320 -0.003 0.000 0.209 480 A C 0.892 178.481 177.584 0.008 0.000 1.187 480 A CA 0.197 52.239 52.037 0.008 0.000 0.823 480 A CB -0.177 18.838 19.000 0.026 0.000 0.846 480 A HN 0.440 nan 8.150 nan 0.000 0.486 481 T N 0.452 115.006 114.554 -0.000 0.000 2.797 481 T HA 0.517 4.866 4.350 -0.003 0.000 0.279 481 T C 0.332 175.013 174.700 -0.031 0.000 0.991 481 T CA -0.028 62.072 62.100 -0.001 0.000 0.979 481 T CB 1.519 70.397 68.868 0.017 0.000 0.943 481 T HN 0.311 nan 8.240 nan 0.000 0.444 482 G N 1.759 110.544 108.800 -0.025 0.000 2.355 482 G HA2 0.526 4.484 3.960 -0.003 0.000 0.276 482 G HA3 0.526 4.484 3.960 -0.003 0.000 0.276 482 G C 0.498 175.367 174.900 -0.051 0.000 1.198 482 G CA -0.553 44.521 45.100 -0.044 0.000 0.876 482 G HN 0.857 nan 8.290 nan 0.000 0.478 483 G N 1.923 110.673 108.800 -0.083 0.000 2.588 483 G HA2 0.549 4.507 3.960 -0.003 0.000 0.281 483 G HA3 0.549 4.507 3.960 -0.003 0.000 0.281 483 G C -2.411 172.468 174.900 -0.035 0.000 1.236 483 G CA -1.072 43.980 45.100 -0.079 0.000 0.969 483 G HN 0.518 nan 8.290 nan 0.000 0.504 484 P HA 0.120 nan 4.420 nan 0.000 0.267 484 P C -0.831 176.361 177.300 -0.180 0.000 1.205 484 P CA 0.083 63.164 63.100 -0.032 0.000 0.765 484 P CB 0.790 32.637 31.700 0.246 0.000 0.828 485 D N 3.492 123.649 120.400 -0.405 0.000 2.473 485 D HA 0.097 4.736 4.640 -0.003 0.000 0.226 485 D C 0.643 176.734 176.300 -0.349 0.000 1.089 485 D CA -0.341 53.486 54.000 -0.287 0.000 0.883 485 D CB 0.545 41.202 40.800 -0.238 0.000 1.029 485 D HN -0.022 nan 8.370 nan 0.000 0.517 486 L N 3.820 124.947 121.223 -0.161 0.000 2.156 486 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 486 L C 2.376 179.227 176.870 -0.032 0.000 1.095 486 L CA 0.810 55.623 54.840 -0.046 0.000 0.770 486 L CB -0.513 41.575 42.059 0.048 0.000 0.914 486 L HN 0.349 nan 8.230 nan 0.000 0.439 487 V N -0.557 119.329 119.914 -0.048 0.000 2.307 487 V HA -0.232 3.887 4.120 -0.003 0.000 0.245 487 V C 2.419 178.490 176.094 -0.038 0.000 1.045 487 V CA 1.625 63.907 62.300 -0.030 0.000 1.024 487 V CB -0.466 31.338 31.823 -0.031 0.000 0.651 487 V HN 0.412 nan 8.190 nan 0.000 0.449 488 R N -0.222 120.233 120.500 -0.074 0.000 2.280 488 R HA 0.256 4.594 4.340 -0.003 0.000 0.195 488 R C 1.453 177.709 176.300 -0.072 0.000 0.935 488 R CA 0.641 56.702 56.100 -0.066 0.000 1.033 488 R CB 0.231 30.484 30.300 -0.078 0.000 0.964 488 R HN 0.569 nan 8.270 nan 0.000 0.489 489 G N 2.127 110.853 108.800 -0.124 0.000 2.256 489 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.272 489 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.272 489 G C -0.085 174.706 174.900 -0.182 0.000 1.076 489 G CA -0.069 44.995 45.100 -0.060 0.000 0.882 489 G HN 0.228 nan 8.290 nan 0.000 0.497 490 I N -0.497 119.771 120.570 -0.503 0.000 2.404 490 I HA 0.729 4.898 4.170 -0.003 0.000 0.293 490 I C 0.026 175.733 176.117 -0.684 0.000 0.992 490 I CA -0.993 60.097 61.300 -0.351 0.000 1.149 490 I CB 1.247 39.131 38.000 -0.193 0.000 1.315 490 I HN 0.008 nan 8.210 nan 0.000 0.446 491 F N 4.981 124.937 119.950 0.010 0.000 2.640 491 F HA 0.576 5.103 4.527 -0.001 0.000 0.324 491 F C -2.328 173.480 175.800 0.014 0.000 1.077 491 F CA -2.460 55.551 58.000 0.018 0.000 0.965 491 F CB 0.887 39.898 39.000 0.018 0.000 1.351 491 F HN 0.172 nan 8.300 nan 0.000 0.487 492 P HA 0.104 nan 4.420 nan 0.000 0.268 492 P C -0.494 176.871 177.300 0.109 0.000 1.208 492 P CA -0.060 63.114 63.100 0.124 0.000 0.777 492 P CB 0.415 32.191 31.700 0.127 0.000 0.875 493 T N -0.930 113.661 114.554 0.062 0.000 2.944 493 T HA 0.816 5.165 4.350 -0.003 0.000 0.284 493 T C -0.539 174.185 174.700 0.039 0.000 1.010 493 T CA -0.770 61.354 62.100 0.039 0.000 1.025 493 T CB 1.467 70.334 68.868 -0.002 0.000 1.079 493 T HN 0.456 nan 8.240 nan 0.000 0.516 494 A N 0.791 123.630 122.820 0.032 0.000 2.594 494 A HA 0.710 5.028 4.320 -0.003 0.000 0.295 494 A C -1.289 176.319 177.584 0.040 0.000 1.071 494 A CA -0.800 51.263 52.037 0.043 0.000 0.685 494 A CB 1.754 20.782 19.000 0.046 0.000 1.285 494 A HN 0.898 nan 8.150 nan 0.000 0.405 495 V N 2.282 122.232 119.914 0.061 0.000 2.588 495 V HA 0.523 4.641 4.120 -0.003 0.000 0.304 495 V C -0.584 175.565 176.094 0.092 0.000 1.042 495 V CA -0.303 62.036 62.300 0.065 0.000 0.877 495 V CB 1.704 33.574 31.823 0.077 0.000 0.996 495 V HN 0.748 nan 8.190 nan 0.000 0.425 496 I N 5.417 126.038 120.570 0.084 0.000 2.474 496 I HA 0.573 4.741 4.170 -0.003 0.000 0.294 496 I C -0.853 175.333 176.117 0.116 0.000 1.005 496 I CA -0.592 60.787 61.300 0.130 0.000 1.113 496 I CB 1.991 40.053 38.000 0.103 0.000 1.289 496 I HN 0.423 nan 8.210 nan 0.000 0.436 497 I N 4.989 125.654 120.570 0.158 0.000 2.499 497 I HA 0.399 4.568 4.170 -0.003 0.000 0.288 497 I C -1.194 174.957 176.117 0.058 0.000 1.048 497 I CA -0.542 60.816 61.300 0.098 0.000 1.062 497 I CB 1.940 40.031 38.000 0.151 0.000 1.238 497 I HN 0.565 nan 8.210 nan 0.000 0.426 498 D N 4.472 124.798 120.400 -0.124 0.000 2.958 498 D HA 0.435 5.073 4.640 -0.003 0.000 0.306 498 D C 0.775 176.539 176.300 -0.893 0.000 1.226 498 D CA -0.455 53.290 54.000 -0.424 0.000 1.032 498 D CB 0.748 41.476 40.800 -0.119 0.000 1.400 498 D HN 0.370 nan 8.370 nan 0.000 0.587 499 A N -0.588 121.663 122.820 -0.948 0.000 2.024 499 A HA -0.139 4.179 4.320 -0.003 0.000 0.220 499 A C 1.170 178.684 177.584 -0.117 0.000 1.164 499 A CA 1.716 53.384 52.037 -0.615 0.000 0.643 499 A CB -0.768 18.103 19.000 -0.214 0.000 0.806 499 A HN 0.508 nan 8.150 nan 0.000 0.451 500 D N -0.779 119.552 120.400 -0.115 0.000 2.340 500 D HA 0.358 4.996 4.640 -0.003 0.000 0.220 500 D C 1.051 177.276 176.300 -0.125 0.000 1.039 500 D CA 1.250 55.220 54.000 -0.051 0.000 0.866 500 D CB 0.107 40.878 40.800 -0.050 0.000 0.913 500 D HN 0.626 nan 8.370 nan 0.000 0.523 501 G N 0.365 109.039 108.800 -0.210 0.000 2.541 501 G HA2 0.126 4.084 3.960 -0.003 0.000 0.686 501 G HA3 0.126 4.084 3.960 -0.003 0.000 0.686 501 G C -0.656 174.094 174.900 -0.251 0.000 1.286 501 G CA -0.533 44.263 45.100 -0.506 0.000 0.894 501 G HN 0.322 nan 8.290 nan 0.000 0.575 502 A N -0.615 122.060 122.820 -0.240 0.000 2.362 502 A HA 0.826 5.144 4.320 -0.003 0.000 0.276 502 A C 0.670 178.219 177.584 -0.059 0.000 1.153 502 A CA 0.430 52.418 52.037 -0.081 0.000 0.813 502 A CB 0.421 19.399 19.000 -0.035 0.000 1.081 502 A HN 2.355 nan 8.150 nan 0.000 0.507 503 V N 0.264 120.167 119.914 -0.019 0.000 2.789 503 V HA 0.519 4.637 4.120 -0.003 0.000 0.311 503 V C -0.720 175.378 176.094 0.006 0.000 1.073 503 V CA -1.213 61.079 62.300 -0.013 0.000 0.921 503 V CB 1.909 33.720 31.823 -0.020 0.000 1.009 503 V HN 0.735 nan 8.190 nan 0.000 0.426 504 D N 2.206 122.608 120.400 0.004 0.000 2.389 504 D HA 0.335 4.973 4.640 -0.003 0.000 0.247 504 D C -0.051 176.251 176.300 0.003 0.000 1.128 504 D CA 0.179 54.184 54.000 0.007 0.000 0.884 504 D CB 2.138 42.940 40.800 0.002 0.000 1.194 504 D HN 0.511 nan 8.370 nan 0.000 0.441 505 V N 5.132 125.049 119.914 0.006 0.000 2.530 505 V HA 0.145 4.263 4.120 -0.003 0.000 0.282 505 V C -1.643 174.446 176.094 -0.009 0.000 1.048 505 V CA -1.218 61.080 62.300 -0.003 0.000 0.997 505 V CB 0.962 32.784 31.823 -0.001 0.000 0.987 505 V HN 0.455 nan 8.190 nan 0.000 0.477 506 P HA 0.059 nan 4.420 nan 0.000 0.268 506 P C 0.705 177.987 177.300 -0.029 0.000 1.204 506 P CA -0.052 63.036 63.100 -0.020 0.000 0.768 506 P CB 0.918 32.602 31.700 -0.025 0.000 0.842 507 E N 2.523 122.715 120.200 -0.014 0.000 2.187 507 E HA -0.248 4.100 4.350 -0.003 0.000 0.199 507 E C 1.627 178.167 176.600 -0.099 0.000 1.004 507 E CA 2.006 58.397 56.400 -0.015 0.000 0.813 507 E CB -0.052 29.672 29.700 0.040 0.000 0.736 507 E HN 0.550 nan 8.360 nan 0.000 0.468 508 S N 0.241 115.889 115.700 -0.088 0.000 2.382 508 S HA -0.200 4.269 4.470 -0.003 0.000 0.228 508 S C 2.052 176.555 174.600 -0.161 0.000 1.027 508 S CA 1.165 59.289 58.200 -0.126 0.000 0.991 508 S CB -0.309 62.845 63.200 -0.078 0.000 0.823 508 S HN 0.141 nan 8.310 nan 0.000 0.469 509 R N 1.512 121.940 120.500 -0.120 0.000 2.075 509 R HA 0.203 4.541 4.340 -0.003 0.000 0.232 509 R C 2.050 178.257 176.300 -0.155 0.000 1.126 509 R CA 1.645 57.675 56.100 -0.117 0.000 0.963 509 R CB -1.244 29.008 30.300 -0.081 0.000 0.858 509 R HN 0.593 nan 8.270 nan 0.000 0.435 510 I N 0.506 120.981 120.570 -0.159 0.000 2.226 510 I HA -0.229 3.939 4.170 -0.003 0.000 0.245 510 I C 2.324 178.219 176.117 -0.370 0.000 1.100 510 I CA 1.487 62.687 61.300 -0.167 0.000 1.374 510 I CB -0.443 37.519 38.000 -0.064 0.000 1.057 510 I HN 0.241 nan 8.210 nan 0.000 0.413 511 A N 0.458 122.846 122.820 -0.720 0.000 1.908 511 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 511 A C 2.229 179.495 177.584 -0.530 0.000 1.181 511 A CA 1.950 53.231 52.037 -1.261 0.000 0.627 511 A CB -0.643 17.598 19.000 -1.265 0.000 0.818 511 A HN 0.498 nan 8.150 nan 0.000 0.445 512 E N -0.089 119.920 120.200 -0.318 0.000 2.031 512 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 512 E C 2.004 178.519 176.600 -0.142 0.000 0.994 512 E CA 1.333 57.625 56.400 -0.180 0.000 0.800 512 E CB -0.393 29.225 29.700 -0.136 0.000 0.752 512 E HN 0.626 nan 8.360 nan 0.000 0.447 513 L N 0.918 122.059 121.223 -0.137 0.000 2.012 513 L HA -0.238 4.101 4.340 -0.003 0.000 0.210 513 L C 2.682 179.497 176.870 -0.092 0.000 1.073 513 L CA 1.214 55.995 54.840 -0.100 0.000 0.748 513 L CB -0.648 41.363 42.059 -0.080 0.000 0.891 513 L HN 0.157 nan 8.230 nan 0.000 0.431 514 A N 0.202 122.973 122.820 -0.082 0.000 1.873 514 A HA -0.251 4.068 4.320 -0.003 0.000 0.218 514 A C 2.401 179.969 177.584 -0.027 0.000 1.193 514 A CA 1.941 53.977 52.037 -0.001 0.000 0.629 514 A CB -0.601 18.505 19.000 0.175 0.000 0.826 514 A HN 0.341 nan 8.150 nan 0.000 0.447 515 R N -0.705 119.776 120.500 -0.031 0.000 2.091 515 R HA -0.099 4.240 4.340 -0.003 0.000 0.238 515 R C 2.472 178.737 176.300 -0.058 0.000 1.136 515 R CA 1.227 57.317 56.100 -0.017 0.000 0.959 515 R CB -0.481 29.805 30.300 -0.022 0.000 0.856 515 R HN 0.538 nan 8.270 nan 0.000 0.437 516 A N 1.095 123.868 122.820 -0.078 0.000 1.902 516 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 516 A C 2.132 179.649 177.584 -0.112 0.000 1.181 516 A CA 1.189 53.178 52.037 -0.081 0.000 0.623 516 A CB -0.418 18.536 19.000 -0.076 0.000 0.818 516 A HN 0.181 nan 8.150 nan 0.000 0.443 517 I N -0.372 120.103 120.570 -0.159 0.000 2.226 517 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 517 I C 2.273 178.191 176.117 -0.331 0.000 1.100 517 I CA 1.226 62.372 61.300 -0.256 0.000 1.374 517 I CB -0.271 37.522 38.000 -0.346 0.000 1.057 517 I HN 0.308 nan 8.210 nan 0.000 0.413 518 I N 0.394 120.786 120.570 -0.296 0.000 2.202 518 I HA -0.265 3.904 4.170 -0.003 0.000 0.242 518 I C 2.436 178.500 176.117 -0.089 0.000 1.091 518 I CA 1.431 62.612 61.300 -0.198 0.000 1.368 518 I CB -0.318 37.651 38.000 -0.052 0.000 1.058 518 I HN 0.148 nan 8.210 nan 0.000 0.410 519 E N 0.308 120.468 120.200 -0.066 0.000 2.118 519 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 519 E C 2.287 178.861 176.600 -0.044 0.000 0.992 519 E CA 1.494 57.871 56.400 -0.039 0.000 0.804 519 E CB -0.131 29.550 29.700 -0.032 0.000 0.741 519 E HN 0.268 nan 8.360 nan 0.000 0.458 520 S N -0.210 115.450 115.700 -0.066 0.000 2.382 520 S HA -0.144 4.324 4.470 -0.003 0.000 0.228 520 S C 1.792 176.365 174.600 -0.045 0.000 1.027 520 S CA 0.915 59.080 58.200 -0.057 0.000 0.991 520 S CB -0.024 63.132 63.200 -0.073 0.000 0.823 520 S HN 0.117 nan 8.310 nan 0.000 0.469 521 R N 0.843 121.309 120.500 -0.057 0.000 2.193 521 R HA 0.202 4.540 4.340 -0.003 0.000 0.213 521 R C 2.375 178.679 176.300 0.007 0.000 1.055 521 R CA 0.925 57.015 56.100 -0.016 0.000 0.995 521 R CB -1.035 29.266 30.300 0.002 0.000 0.893 521 R HN 0.406 nan 8.270 nan 0.000 0.459 522 S N -0.000 115.700 115.700 -0.000 0.000 2.428 522 S HA 0.041 4.509 4.470 -0.003 0.000 0.230 522 S C 1.167 175.770 174.600 0.005 0.000 1.014 522 S CA 0.909 59.114 58.200 0.009 0.000 0.957 522 S CB 0.160 63.364 63.200 0.008 0.000 0.784 522 S HN 0.469 nan 8.310 nan 0.000 0.499 523 G N 0.000 108.799 108.800 -0.002 0.000 5.446 523 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 523 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 523 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925