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_N 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 RS 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 0.000 174.737 174.700 0.062 0.000 1.109 301 T CA 0.000 62.127 62.100 0.046 0.000 1.349 301 T CB 0.000 68.897 68.868 0.049 0.000 0.612 302 T N 2.778 117.370 114.554 0.064 0.000 2.991 302 T HA 0.670 5.020 4.350 -0.000 0.000 0.303 302 T C -0.880 173.869 174.700 0.080 0.000 1.015 302 T CA -0.526 61.621 62.100 0.078 0.000 1.007 302 T CB 0.872 69.792 68.868 0.087 0.000 1.034 302 T HN 0.496 nan 8.240 nan 0.000 0.446 303 I N 3.206 123.830 120.570 0.091 0.000 2.498 303 I HA 0.649 4.819 4.170 -0.000 0.000 0.290 303 I C -0.207 175.976 176.117 0.109 0.000 1.032 303 I CA -1.238 60.121 61.300 0.098 0.000 1.073 303 I CB 1.974 40.038 38.000 0.106 0.000 1.251 303 I HN 0.449 nan 8.210 nan 0.000 0.426 304 V N 2.752 122.733 119.914 0.111 0.000 2.864 304 V HA 1.035 5.154 4.120 -0.000 0.000 0.314 304 V C -0.478 175.697 176.094 0.136 0.000 1.073 304 V CA -0.515 61.859 62.300 0.123 0.000 0.956 304 V CB 1.759 33.649 31.823 0.111 0.000 1.023 304 V HN 0.840 nan 8.190 nan 0.000 0.435 305 A N 3.906 126.818 122.820 0.153 0.000 2.520 305 A HA 0.971 5.291 4.320 -0.000 0.000 0.298 305 A C -1.184 176.512 177.584 0.186 0.000 1.051 305 A CA -0.540 51.595 52.037 0.163 0.000 0.690 305 A CB 1.713 20.807 19.000 0.157 0.000 1.281 305 A HN 2.273 nan 8.150 nan 0.000 0.402 306 L N -1.269 120.080 121.223 0.209 0.000 2.506 306 L HA 0.728 5.068 4.340 -0.000 0.000 0.257 306 L C -0.832 176.210 176.870 0.286 0.000 0.964 306 L CA -0.823 54.170 54.840 0.255 0.000 0.836 306 L CB 1.424 43.674 42.059 0.318 0.000 1.384 306 L HN 0.527 nan 8.230 nan 0.000 0.410 307 K N 1.662 122.233 120.400 0.285 0.000 2.143 307 K HA 0.641 4.961 4.320 -0.000 0.000 0.272 307 K C -1.410 175.384 176.600 0.324 0.000 1.001 307 K CA -0.504 55.909 56.287 0.210 0.000 0.915 307 K CB 1.351 33.928 32.500 0.128 0.000 1.047 307 K HN 0.764 nan 8.250 nan 0.000 0.458 308 Y N -0.807 119.591 120.300 0.163 0.000 2.605 308 Y HA 0.491 5.041 4.550 -0.000 0.000 0.343 308 Y C -2.944 173.006 175.900 0.083 0.000 1.036 308 Y CA -3.671 54.492 58.100 0.105 0.000 1.065 308 Y CB 0.343 38.850 38.460 0.078 0.000 1.288 308 Y HN 0.390 nan 8.280 nan 0.000 0.481 309 P HA 0.179 nan 4.420 nan 0.000 0.257 309 P C 0.675 177.995 177.300 0.035 0.000 1.189 309 P CA 2.373 65.524 63.100 0.085 0.000 0.780 309 P CB 0.323 32.097 31.700 0.123 0.000 0.772 310 G N 2.151 110.904 108.800 -0.078 0.000 2.194 310 G HA2 0.003 3.963 3.960 -0.000 0.000 0.236 310 G HA3 0.003 3.963 3.960 -0.000 0.000 0.236 310 G C 0.361 175.173 174.900 -0.146 0.000 0.987 310 G CA -0.266 44.823 45.100 -0.018 0.000 0.635 310 G HN 0.940 nan 8.290 nan 0.000 0.520 311 G N -2.202 106.179 108.800 -0.698 0.000 2.435 311 G HA2 0.674 4.634 3.960 -0.000 0.000 0.296 311 G HA3 0.674 4.634 3.960 -0.000 0.000 0.296 311 G C -1.502 173.018 174.900 -0.633 0.000 1.240 311 G CA 0.444 45.201 45.100 -0.571 0.000 0.872 311 G HN 1.564 nan 8.290 nan 0.000 0.480 312 V N -1.139 118.680 119.914 -0.159 0.000 3.087 312 V HA 0.814 4.933 4.120 -0.000 0.000 0.306 312 V C -1.305 174.973 176.094 0.308 0.000 1.187 312 V CA -0.511 61.845 62.300 0.095 0.000 0.999 312 V CB 1.940 33.814 31.823 0.085 0.000 1.049 312 V HN 1.551 nan 8.190 nan 0.000 0.431 313 V N 6.908 127.009 119.914 0.312 0.000 2.789 313 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 313 V C -0.796 175.410 176.094 0.187 0.000 1.073 313 V CA -0.508 61.940 62.300 0.247 0.000 0.921 313 V CB 1.863 33.822 31.823 0.225 0.000 1.009 313 V HN 1.045 nan 8.190 nan 0.000 0.426 314 M N 6.240 125.931 119.600 0.152 0.000 2.327 314 M HA 0.891 5.370 4.480 -0.000 0.000 0.298 314 M C -1.060 175.305 176.300 0.109 0.000 1.065 314 M CA -0.365 55.017 55.300 0.137 0.000 0.916 314 M CB 1.856 34.543 32.600 0.144 0.000 1.630 314 M HN 0.961 nan 8.290 nan 0.000 0.442 315 A N 2.891 125.773 122.820 0.102 0.000 2.475 315 A HA 0.970 5.289 4.320 -0.000 0.000 0.301 315 A C -0.862 176.769 177.584 0.079 0.000 1.059 315 A CA -0.479 51.608 52.037 0.082 0.000 0.710 315 A CB 1.906 20.955 19.000 0.082 0.000 1.288 315 A HN 0.970 nan 8.150 nan 0.000 0.408 316 G N 0.772 109.609 108.800 0.062 0.000 2.612 316 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 316 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 316 G C -0.966 173.963 174.900 0.048 0.000 1.336 316 G CA -0.310 44.824 45.100 0.056 0.000 0.953 316 G HN 0.891 nan 8.290 nan 0.000 0.482 317 D N -0.237 120.190 120.400 0.045 0.000 2.414 317 D HA 0.196 4.836 4.640 -0.000 0.000 0.251 317 D C 0.123 176.432 176.300 0.016 0.000 1.252 317 D CA -0.511 53.508 54.000 0.032 0.000 0.999 317 D CB 1.310 42.125 40.800 0.025 0.000 1.093 317 D HN 0.231 nan 8.370 nan 0.000 0.515 318 R N -0.547 119.955 120.500 0.002 0.000 2.508 318 R HA 0.146 4.486 4.340 -0.000 0.000 0.300 318 R C 0.534 176.826 176.300 -0.013 0.000 0.970 318 R CA -0.418 55.676 56.100 -0.009 0.000 1.102 318 R CB -0.156 30.132 30.300 -0.020 0.000 1.246 318 R HN 0.483 nan 8.270 nan 0.000 0.539 319 R N 1.694 122.187 120.500 -0.010 0.000 2.404 319 R HA 0.263 4.603 4.340 -0.000 0.000 0.291 319 R C -0.498 175.800 176.300 -0.003 0.000 1.025 319 R CA 0.009 56.102 56.100 -0.013 0.000 0.991 319 R CB 0.897 31.186 30.300 -0.018 0.000 1.053 319 R HN 0.060 nan 8.270 nan 0.000 0.479 320 S N 1.702 117.398 115.700 -0.006 0.000 2.526 320 S HA 0.609 5.079 4.470 -0.000 0.000 0.293 320 S C -0.628 173.969 174.600 -0.005 0.000 1.092 320 S CA -0.603 57.596 58.200 -0.001 0.000 0.980 320 S CB 2.039 65.240 63.200 0.002 0.000 1.048 320 S HN 0.751 nan 8.310 nan 0.000 0.483 321 T N -0.335 114.218 114.554 -0.002 0.000 2.887 321 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 321 T C -1.352 173.346 174.700 -0.003 0.000 1.087 321 T CA -0.874 61.223 62.100 -0.004 0.000 1.009 321 T CB 1.653 70.519 68.868 -0.004 0.000 1.203 321 T HN 0.696 nan 8.240 nan 0.000 0.518 322 Q N 0.700 120.497 119.800 -0.004 0.000 2.444 322 Q HA 0.499 4.839 4.340 -0.000 0.000 0.251 322 Q C 0.572 176.570 176.000 -0.004 0.000 0.939 322 Q CA -0.495 55.306 55.803 -0.004 0.000 0.740 322 Q CB 1.466 30.201 28.738 -0.005 0.000 1.308 322 Q HN 1.370 nan 8.270 nan 0.000 0.461 323 G N 3.206 112.005 108.800 -0.002 0.000 2.583 323 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.292 323 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.292 323 G C 0.546 175.445 174.900 -0.002 0.000 1.203 323 G CA 0.402 45.501 45.100 -0.001 0.000 0.987 323 G HN 0.609 nan 8.290 nan 0.000 0.554 324 N N 0.798 119.496 118.700 -0.004 0.000 2.463 324 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 324 N C 1.213 176.718 175.510 -0.009 0.000 1.078 324 N CA 0.625 53.671 53.050 -0.006 0.000 0.902 324 N CB -0.107 38.376 38.487 -0.006 0.000 0.970 324 N HN 0.538 nan 8.380 nan 0.000 0.451 325 M N 0.892 120.488 119.600 -0.008 0.000 2.211 325 M HA 0.227 4.707 4.480 -0.000 0.000 0.356 325 M C 0.128 176.421 176.300 -0.011 0.000 1.216 325 M CA -0.055 55.239 55.300 -0.010 0.000 1.134 325 M CB 1.375 33.969 32.600 -0.009 0.000 1.564 325 M HN -0.197 nan 8.290 nan 0.000 0.463 326 I N 2.461 123.022 120.570 -0.015 0.000 2.363 326 I HA 0.013 4.182 4.170 -0.000 0.000 0.292 326 I C 0.971 177.079 176.117 -0.015 0.000 1.075 326 I CA 0.071 61.361 61.300 -0.017 0.000 1.333 326 I CB 0.819 38.805 38.000 -0.023 0.000 1.415 326 I HN 0.839 nan 8.210 nan 0.000 0.502 327 S N 3.407 119.099 115.700 -0.012 0.000 2.512 327 S HA 0.343 4.813 4.470 -0.000 0.000 0.216 327 S C 0.596 175.189 174.600 -0.010 0.000 1.006 327 S CA -0.165 58.029 58.200 -0.010 0.000 0.915 327 S CB 0.678 63.873 63.200 -0.007 0.000 0.824 327 S HN 0.696 nan 8.310 nan 0.000 0.497 328 G N 0.348 109.141 108.800 -0.012 0.000 2.733 328 G HA2 0.598 4.558 3.960 -0.000 0.000 0.297 328 G HA3 0.598 4.558 3.960 -0.000 0.000 0.297 328 G C -0.429 174.459 174.900 -0.020 0.000 1.422 328 G CA -0.990 44.102 45.100 -0.013 0.000 0.942 328 G HN 0.117 nan 8.290 nan 0.000 0.510 329 R N -0.317 120.169 120.500 -0.024 0.000 2.531 329 R HA 0.198 4.538 4.340 -0.000 0.000 0.316 329 R C -0.188 176.091 176.300 -0.036 0.000 0.955 329 R CA 0.378 56.457 56.100 -0.035 0.000 1.120 329 R CB 1.022 31.295 30.300 -0.045 0.000 1.361 329 R HN 0.583 nan 8.270 nan 0.000 0.534 330 D N -0.861 119.525 120.400 -0.024 0.000 2.636 330 D HA 0.068 4.708 4.640 -0.000 0.000 0.270 330 D C -0.083 176.209 176.300 -0.014 0.000 1.430 330 D CA -0.343 53.645 54.000 -0.020 0.000 0.796 330 D CB 0.309 41.099 40.800 -0.016 0.000 1.117 330 D HN -0.247 nan 8.370 nan 0.000 0.480 331 V N 0.945 120.852 119.914 -0.011 0.000 2.763 331 V HA 0.121 4.241 4.120 -0.000 0.000 0.306 331 V C 0.796 176.873 176.094 -0.027 0.000 1.059 331 V CA -0.015 62.281 62.300 -0.008 0.000 1.138 331 V CB 0.555 32.381 31.823 0.004 0.000 0.940 331 V HN 0.183 nan 8.190 nan 0.000 0.489 332 R N 3.575 124.042 120.500 -0.056 0.000 2.295 332 R HA 0.402 4.742 4.340 -0.000 0.000 0.324 332 R C 0.266 176.440 176.300 -0.209 0.000 0.968 332 R CA -0.497 55.522 56.100 -0.137 0.000 0.837 332 R CB 1.325 31.514 30.300 -0.184 0.000 1.133 332 R HN 0.642 nan 8.270 nan 0.000 0.450 333 K N 1.059 121.364 120.400 -0.157 0.000 2.373 333 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 333 K C -0.142 176.413 176.600 -0.076 0.000 1.054 333 K CA 0.149 56.397 56.287 -0.066 0.000 1.065 333 K CB 1.191 33.711 32.500 0.032 0.000 0.886 333 K HN 0.194 nan 8.250 nan 0.000 0.546 334 V N 1.959 121.744 119.914 -0.214 0.000 2.384 334 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 334 V C -1.059 174.898 176.094 -0.229 0.000 1.020 334 V CA -0.847 61.407 62.300 -0.077 0.000 0.850 334 V CB 0.594 32.416 31.823 -0.001 0.000 0.987 334 V HN 0.058 nan 8.190 nan 0.000 0.436 335 Y N 3.691 124.041 120.300 0.082 0.000 2.446 335 Y HA 0.593 5.143 4.550 -0.000 0.000 0.345 335 Y C 0.247 176.196 175.900 0.083 0.000 0.984 335 Y CA -0.897 57.249 58.100 0.077 0.000 1.058 335 Y CB 1.880 40.390 38.460 0.084 0.000 1.220 335 Y HN 0.444 nan 8.280 nan 0.000 0.455 336 I N 2.856 123.554 120.570 0.213 0.000 2.363 336 I HA 0.039 4.208 4.170 -0.000 0.000 0.292 336 I C 0.807 177.013 176.117 0.148 0.000 1.075 336 I CA 0.151 61.537 61.300 0.143 0.000 1.333 336 I CB 0.985 39.033 38.000 0.079 0.000 1.415 336 I HN 0.856 nan 8.210 nan 0.000 0.502 337 T N 0.587 115.226 114.554 0.140 0.000 3.051 337 T HA 0.091 4.441 4.350 -0.000 0.000 0.255 337 T C 0.193 174.892 174.700 -0.001 0.000 1.085 337 T CA 0.087 62.235 62.100 0.080 0.000 1.109 337 T CB -0.080 68.864 68.868 0.127 0.000 0.921 337 T HN 0.718 nan 8.240 nan 0.000 0.488 338 D N -0.593 119.820 120.400 0.023 0.000 2.779 338 D HA 0.154 4.793 4.640 -0.000 0.000 0.331 338 D C -0.397 175.898 176.300 -0.007 0.000 1.331 338 D CA -0.665 53.339 54.000 0.006 0.000 0.866 338 D CB 0.160 40.962 40.800 0.002 0.000 1.409 338 D HN -0.225 nan 8.370 nan 0.000 0.486 339 D N -1.152 119.219 120.400 -0.048 0.000 2.265 339 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 339 D C 0.285 176.273 176.300 -0.520 0.000 0.977 339 D CA 1.442 55.286 54.000 -0.260 0.000 0.871 339 D CB 0.083 40.702 40.800 -0.301 0.000 0.925 339 D HN 0.356 nan 8.370 nan 0.000 0.485 340 Y N -0.696 119.649 120.300 0.074 0.000 2.707 340 Y HA 0.161 4.711 4.550 -0.000 0.000 0.249 340 Y C 0.387 176.385 175.900 0.162 0.000 1.166 340 Y CA -0.401 57.765 58.100 0.110 0.000 1.184 340 Y CB 0.761 39.296 38.460 0.124 0.000 1.240 340 Y HN -0.200 nan 8.280 nan 0.000 0.547 341 T N -1.793 112.896 114.554 0.225 0.000 2.894 341 T HA 0.908 5.258 4.350 -0.000 0.000 0.309 341 T C -0.864 173.960 174.700 0.206 0.000 1.208 341 T CA -0.794 61.464 62.100 0.263 0.000 1.016 341 T CB 2.124 71.176 68.868 0.307 0.000 1.192 341 T HN 0.076 nan 8.240 nan 0.000 0.491 342 A N 1.440 124.399 122.820 0.232 0.000 2.435 342 A HA 0.858 5.177 4.320 -0.000 0.000 0.304 342 A C -0.328 177.402 177.584 0.244 0.000 1.064 342 A CA -0.899 51.268 52.037 0.216 0.000 0.727 342 A CB 1.802 20.909 19.000 0.178 0.000 1.284 342 A HN 0.944 nan 8.150 nan 0.000 0.415 343 T N 0.856 115.566 114.554 0.260 0.000 2.848 343 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 343 T C 0.048 174.909 174.700 0.267 0.000 0.995 343 T CA -0.139 62.101 62.100 0.233 0.000 0.970 343 T CB 1.784 70.772 68.868 0.200 0.000 0.976 343 T HN 1.175 nan 8.240 nan 0.000 0.441 344 G N 2.215 111.140 108.800 0.209 0.000 2.513 344 G HA2 0.748 4.707 3.960 -0.000 0.000 0.317 344 G HA3 0.748 4.707 3.960 -0.000 0.000 0.317 344 G C -0.956 174.053 174.900 0.181 0.000 1.277 344 G CA -0.682 44.538 45.100 0.200 0.000 0.955 344 G HN 0.739 nan 8.290 nan 0.000 0.484 345 I N 1.043 121.729 120.570 0.193 0.000 2.545 345 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 345 I C 0.151 176.341 176.117 0.122 0.000 1.040 345 I CA -1.068 60.326 61.300 0.157 0.000 1.068 345 I CB 2.247 40.348 38.000 0.168 0.000 1.251 345 I HN 0.592 nan 8.210 nan 0.000 0.424 346 A N 3.530 126.412 122.820 0.102 0.000 2.354 346 A HA 1.009 5.329 4.320 -0.000 0.000 0.321 346 A C 0.182 177.798 177.584 0.054 0.000 1.125 346 A CA 0.062 52.144 52.037 0.076 0.000 0.799 346 A CB 1.530 20.578 19.000 0.079 0.000 1.293 346 A HN 1.252 nan 8.150 nan 0.000 0.452 347 G N -0.614 108.206 108.800 0.035 0.000 2.443 347 G HA2 0.066 4.025 3.960 -0.000 0.000 0.209 347 G HA3 0.066 4.025 3.960 -0.000 0.000 0.209 347 G C -0.033 174.861 174.900 -0.010 0.000 1.176 347 G CA -0.183 44.925 45.100 0.013 0.000 1.074 347 G HN 1.440 nan 8.290 nan 0.000 0.577 348 T N 2.037 116.567 114.554 -0.040 0.000 2.793 348 T HA 0.450 4.800 4.350 -0.000 0.000 0.289 348 T C 1.802 176.460 174.700 -0.069 0.000 0.956 348 T CA 1.116 63.181 62.100 -0.058 0.000 1.177 348 T CB 1.120 69.938 68.868 -0.083 0.000 0.897 348 T HN 1.684 nan 8.240 nan 0.000 0.533 349 A N 4.157 126.953 122.820 -0.039 0.000 1.892 349 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 349 A C 2.563 180.116 177.584 -0.052 0.000 1.188 349 A CA 1.856 53.877 52.037 -0.026 0.000 0.631 349 A CB -1.069 17.928 19.000 -0.005 0.000 0.822 349 A HN 0.936 nan 8.150 nan 0.000 0.447 350 A N -0.685 122.094 122.820 -0.068 0.000 1.883 350 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 350 A C 2.249 179.742 177.584 -0.151 0.000 1.186 350 A CA 1.961 53.948 52.037 -0.084 0.000 0.624 350 A CB -0.981 17.976 19.000 -0.072 0.000 0.822 350 A HN 0.461 nan 8.150 nan 0.000 0.444 351 V N -0.219 119.557 119.914 -0.230 0.000 2.358 351 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 351 V C 3.035 178.789 176.094 -0.566 0.000 1.047 351 V CA 1.813 63.840 62.300 -0.455 0.000 1.035 351 V CB -1.314 30.183 31.823 -0.545 0.000 0.658 351 V HN 0.614 nan 8.190 nan 0.000 0.452 352 A N -0.022 122.605 122.820 -0.322 0.000 1.877 352 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 352 A C 2.406 179.944 177.584 -0.076 0.000 1.186 352 A CA 2.135 54.080 52.037 -0.154 0.000 0.620 352 A CB -0.733 18.260 19.000 -0.011 0.000 0.822 352 A HN 0.327 nan 8.150 nan 0.000 0.443 353 V N 0.106 119.981 119.914 -0.064 0.000 2.343 353 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 353 V C 2.547 178.579 176.094 -0.105 0.000 1.051 353 V CA 2.275 64.538 62.300 -0.061 0.000 1.036 353 V CB -0.683 31.144 31.823 0.007 0.000 0.654 353 V HN 0.758 nan 8.190 nan 0.000 0.451 354 E N -0.462 119.682 120.200 -0.093 0.000 2.110 354 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 354 E C 2.201 178.844 176.600 0.071 0.000 0.988 354 E CA 1.223 57.597 56.400 -0.043 0.000 0.804 354 E CB -0.072 29.586 29.700 -0.069 0.000 0.745 354 E HN 0.504 nan 8.360 nan 0.000 0.458 355 F N 0.996 120.882 119.950 -0.108 0.000 2.075 355 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 355 F C 2.527 178.250 175.800 -0.129 0.000 1.113 355 F CA 1.079 59.005 58.000 -0.123 0.000 1.218 355 F CB -1.347 37.561 39.000 -0.153 0.000 0.984 355 F HN 0.092 nan 8.300 nan 0.000 0.472 356 A N -0.340 122.472 122.820 -0.015 0.000 1.902 356 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 356 A C 2.417 179.910 177.584 -0.152 0.000 1.181 356 A CA 1.744 53.659 52.037 -0.202 0.000 0.623 356 A CB -0.769 17.744 19.000 -0.811 0.000 0.818 356 A HN 0.297 nan 8.150 nan 0.000 0.443 357 R N -1.084 119.318 120.500 -0.163 0.000 2.066 357 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 357 R C 2.098 178.389 176.300 -0.015 0.000 1.131 357 R CA 1.594 57.644 56.100 -0.084 0.000 0.955 357 R CB -0.396 29.865 30.300 -0.065 0.000 0.851 357 R HN 0.449 nan 8.270 nan 0.000 0.432 358 L N 0.004 121.240 121.223 0.021 0.000 2.046 358 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 358 L C 1.966 178.872 176.870 0.060 0.000 1.077 358 L CA 1.753 56.614 54.840 0.035 0.000 0.747 358 L CB -0.912 41.182 42.059 0.058 0.000 0.896 358 L HN 0.214 nan 8.230 nan 0.000 0.432 359 Y N 0.444 120.698 120.300 -0.077 0.000 2.128 359 Y HA -0.234 4.315 4.550 -0.000 0.000 0.284 359 Y C 2.418 178.282 175.900 -0.060 0.000 1.154 359 Y CA 1.708 59.749 58.100 -0.099 0.000 1.149 359 Y CB -0.817 37.557 38.460 -0.143 0.000 0.976 359 Y HN 0.266 nan 8.280 nan 0.000 0.505 360 A N -0.825 121.947 122.820 -0.079 0.000 1.902 360 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 360 A C 2.417 179.942 177.584 -0.099 0.000 1.181 360 A CA 2.006 53.960 52.037 -0.138 0.000 0.623 360 A CB -1.316 17.657 19.000 -0.044 0.000 0.818 360 A HN 0.326 nan 8.150 nan 0.000 0.443 361 V N -0.045 119.839 119.914 -0.050 0.000 2.343 361 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 361 V C 2.531 178.617 176.094 -0.014 0.000 1.051 361 V CA 2.328 64.614 62.300 -0.023 0.000 1.036 361 V CB -0.647 31.161 31.823 -0.026 0.000 0.654 361 V HN 0.785 nan 8.190 nan 0.000 0.451 362 E N -0.318 119.855 120.200 -0.044 0.000 2.077 362 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 362 E C 2.174 178.783 176.600 0.014 0.000 0.989 362 E CA 1.191 57.586 56.400 -0.009 0.000 0.800 362 E CB -0.038 29.656 29.700 -0.010 0.000 0.746 362 E HN 0.365 nan 8.360 nan 0.000 0.452 363 L N 1.358 122.496 121.223 -0.141 0.000 2.017 363 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 363 L C 2.356 179.238 176.870 0.020 0.000 1.073 363 L CA 1.925 56.685 54.840 -0.133 0.000 0.745 363 L CB -0.827 41.048 42.059 -0.308 0.000 0.894 363 L HN 0.226 nan 8.230 nan 0.000 0.432 364 E N -1.814 118.397 120.200 0.018 0.000 2.150 364 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 364 E C 2.175 178.835 176.600 0.100 0.000 0.985 364 E CA 0.785 57.217 56.400 0.053 0.000 0.814 364 E CB 0.030 29.750 29.700 0.032 0.000 0.752 364 E HN 0.565 nan 8.360 nan 0.000 0.466 365 H N -0.751 118.332 119.070 0.021 0.000 2.321 365 H HA -0.204 4.352 4.556 -0.000 0.000 0.300 365 H C 1.785 177.135 175.328 0.035 0.000 1.087 365 H CA 2.271 58.332 56.048 0.022 0.000 1.319 365 H CB -0.431 29.346 29.762 0.024 0.000 1.379 365 H HN 0.279 nan 8.280 nan 0.000 0.501 366 Y N 1.155 121.471 120.300 0.026 0.000 2.128 366 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 366 Y C 2.708 178.571 175.900 -0.062 0.000 1.154 366 Y CA 2.181 60.258 58.100 -0.038 0.000 1.149 366 Y CB -0.239 38.220 38.460 -0.002 0.000 0.976 366 Y HN 0.398 nan 8.280 nan 0.000 0.505 367 E N 0.071 120.361 120.200 0.149 0.000 2.085 367 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 367 E C 2.065 178.637 176.600 -0.047 0.000 0.994 367 E CA 1.689 58.136 56.400 0.078 0.000 0.801 367 E CB -0.054 29.702 29.700 0.094 0.000 0.743 367 E HN 0.501 nan 8.360 nan 0.000 0.453 368 K N 0.017 120.370 120.400 -0.077 0.000 2.062 368 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 368 K C 2.305 178.801 176.600 -0.172 0.000 1.051 368 K CA 0.809 57.034 56.287 -0.102 0.000 0.941 368 K CB -0.034 32.416 32.500 -0.083 0.000 0.719 368 K HN 0.181 nan 8.250 nan 0.000 0.440 369 L N 0.949 122.002 121.223 -0.283 0.000 2.056 369 L HA -0.158 4.181 4.340 -0.000 0.000 0.207 369 L C 1.924 178.618 176.870 -0.294 0.000 1.078 369 L CA 1.109 55.759 54.840 -0.316 0.000 0.749 369 L CB -0.095 41.704 42.059 -0.433 0.000 0.901 369 L HN 0.148 nan 8.230 nan 0.000 0.433 370 E N -0.733 119.235 120.200 -0.387 0.000 2.472 370 E HA 0.095 4.444 4.350 -0.000 0.000 0.196 370 E C 1.558 178.059 176.600 -0.165 0.000 1.033 370 E CA 0.772 56.970 56.400 -0.337 0.000 0.886 370 E CB 0.693 30.030 29.700 -0.605 0.000 0.944 370 E HN 0.452 nan 8.360 nan 0.000 0.492 371 G N 0.972 109.702 108.800 -0.118 0.000 2.205 371 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 371 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 371 G C 0.238 175.141 174.900 0.005 0.000 0.980 371 G CA 0.538 45.610 45.100 -0.046 0.000 0.632 371 G HN 0.306 nan 8.290 nan 0.000 0.533 372 V N 1.547 121.482 119.914 0.036 0.000 3.049 372 V HA 0.812 4.932 4.120 -0.000 0.000 0.309 372 V C -2.254 173.959 176.094 0.198 0.000 1.148 372 V CA -1.476 60.888 62.300 0.107 0.000 0.990 372 V CB 2.623 34.508 31.823 0.105 0.000 1.039 372 V HN 0.102 nan 8.190 nan 0.000 0.430 373 P HA 0.281 nan 4.420 nan 0.000 0.274 373 P C -0.337 177.066 177.300 0.172 0.000 1.246 373 P CA -0.297 62.923 63.100 0.199 0.000 0.795 373 P CB 0.853 32.644 31.700 0.152 0.000 1.006 374 L N 0.815 122.041 121.223 0.006 0.000 2.467 374 L HA 0.108 4.448 4.340 -0.000 0.000 0.270 374 L C 1.556 178.405 176.870 -0.035 0.000 1.205 374 L CA -0.021 54.690 54.840 -0.215 0.000 0.828 374 L CB -0.053 41.752 42.059 -0.423 0.000 1.101 374 L HN 0.509 nan 8.230 nan 0.000 0.479 375 T N -1.600 112.934 114.554 -0.033 0.000 2.802 375 T HA -0.002 4.348 4.350 -0.000 0.000 0.305 375 T C 0.894 175.617 174.700 0.037 0.000 1.053 375 T CA -0.334 61.813 62.100 0.079 0.000 1.058 375 T CB 0.490 69.381 68.868 0.038 0.000 0.988 375 T HN 0.430 nan 8.240 nan 0.000 0.539 376 F N 1.693 121.635 119.950 -0.012 0.000 2.126 376 F HA -0.013 4.513 4.527 -0.000 0.000 0.299 376 F C 2.590 178.336 175.800 -0.090 0.000 1.096 376 F CA 1.676 59.651 58.000 -0.043 0.000 1.255 376 F CB -1.039 37.932 39.000 -0.049 0.000 0.997 376 F HN 0.773 nan 8.300 nan 0.000 0.479 377 A N 0.035 122.781 122.820 -0.122 0.000 1.933 377 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 377 A C 2.520 179.906 177.584 -0.331 0.000 1.175 377 A CA 1.700 53.581 52.037 -0.259 0.000 0.628 377 A CB -1.770 17.153 19.000 -0.129 0.000 0.814 377 A HN 0.490 nan 8.150 nan 0.000 0.444 378 G N -0.394 108.259 108.800 -0.245 0.000 2.422 378 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 378 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 378 G C 1.663 176.397 174.900 -0.277 0.000 1.146 378 G CA 1.058 46.005 45.100 -0.255 0.000 0.769 378 G HN 0.584 nan 8.290 nan 0.000 0.547 379 K N -0.109 120.105 120.400 -0.310 0.000 2.057 379 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 379 K C 2.405 178.879 176.600 -0.211 0.000 1.049 379 K CA 0.881 57.028 56.287 -0.234 0.000 0.931 379 K CB -0.230 32.097 32.500 -0.288 0.000 0.714 379 K HN 0.318 nan 8.250 nan 0.000 0.440 380 I N 1.391 121.688 120.570 -0.455 0.000 2.179 380 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 380 I C 2.250 178.166 176.117 -0.335 0.000 1.088 380 I CA 1.121 62.175 61.300 -0.410 0.000 1.357 380 I CB -0.335 37.221 38.000 -0.741 0.000 1.051 380 I HN 0.204 nan 8.210 nan 0.000 0.409 381 N N 0.821 119.285 118.700 -0.392 0.000 2.166 381 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 381 N C 1.951 177.383 175.510 -0.130 0.000 1.019 381 N CA 1.316 54.213 53.050 -0.256 0.000 0.856 381 N CB 0.008 38.374 38.487 -0.203 0.000 0.993 381 N HN 0.068 nan 8.380 nan 0.000 0.426 382 R N 0.027 120.461 120.500 -0.110 0.000 2.081 382 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 382 R C 1.926 178.151 176.300 -0.125 0.000 1.131 382 R CA 0.588 56.660 56.100 -0.048 0.000 0.960 382 R CB -1.140 29.183 30.300 0.038 0.000 0.856 382 R HN 0.318 nan 8.270 nan 0.000 0.436 383 L N 0.798 121.862 121.223 -0.266 0.000 2.056 383 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 383 L C 2.198 178.718 176.870 -0.583 0.000 1.078 383 L CA 1.933 56.330 54.840 -0.738 0.000 0.749 383 L CB -0.875 40.479 42.059 -1.174 0.000 0.901 383 L HN 0.126 nan 8.230 nan 0.000 0.433 384 A N -0.251 122.450 122.820 -0.198 0.000 1.908 384 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 384 A C 2.289 179.859 177.584 -0.024 0.000 1.181 384 A CA 2.187 54.275 52.037 0.084 0.000 0.627 384 A CB -0.889 18.324 19.000 0.355 0.000 0.818 384 A HN 0.505 nan 8.150 nan 0.000 0.445 385 I N -1.116 119.420 120.570 -0.057 0.000 2.226 385 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 385 I C 2.714 178.767 176.117 -0.106 0.000 1.100 385 I CA 1.709 62.981 61.300 -0.046 0.000 1.374 385 I CB -0.215 37.766 38.000 -0.032 0.000 1.057 385 I HN 0.454 nan 8.210 nan 0.000 0.413 386 M N 0.279 119.748 119.600 -0.218 0.000 2.117 386 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 386 M C 2.316 178.394 176.300 -0.370 0.000 1.065 386 M CA 1.775 56.892 55.300 -0.304 0.000 1.114 386 M CB 0.030 32.340 32.600 -0.483 0.000 1.361 386 M HN 0.035 nan 8.290 nan 0.000 0.408 387 V N 0.402 120.034 119.914 -0.470 0.000 2.295 387 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 387 V C 2.426 178.511 176.094 -0.015 0.000 1.049 387 V CA 2.153 64.290 62.300 -0.271 0.000 1.024 387 V CB -0.917 30.778 31.823 -0.213 0.000 0.648 387 V HN 0.509 nan 8.190 nan 0.000 0.447 388 R N 1.476 121.968 120.500 -0.013 0.000 2.103 388 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 388 R C 2.151 178.473 176.300 0.037 0.000 1.142 388 R CA 1.966 58.085 56.100 0.031 0.000 0.960 388 R CB -1.372 28.949 30.300 0.035 0.000 0.858 388 R HN 0.466 nan 8.270 nan 0.000 0.439 389 G N -0.682 108.133 108.800 0.024 0.000 2.498 389 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 389 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 389 G C 1.292 176.238 174.900 0.076 0.000 1.119 389 G CA 0.839 45.964 45.100 0.042 0.000 0.766 389 G HN 0.481 nan 8.290 nan 0.000 0.552 390 N N -0.368 118.406 118.700 0.122 0.000 2.336 390 N HA 0.064 4.803 4.740 -0.000 0.000 0.189 390 N C 1.848 177.412 175.510 0.090 0.000 1.113 390 N CA -0.176 52.959 53.050 0.142 0.000 0.858 390 N CB -0.065 38.598 38.487 0.294 0.000 0.970 390 N HN 0.133 nan 8.380 nan 0.000 0.471 391 L N 0.802 122.069 121.223 0.074 0.000 1.997 391 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 391 L C 2.061 178.953 176.870 0.037 0.000 1.074 391 L CA 2.187 57.059 54.840 0.054 0.000 0.763 391 L CB -1.209 40.877 42.059 0.044 0.000 0.890 391 L HN 0.223 nan 8.230 nan 0.000 0.434 392 A N -0.730 122.108 122.820 0.031 0.000 1.865 392 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 392 A C 2.456 180.050 177.584 0.016 0.000 1.191 392 A CA 2.329 54.378 52.037 0.021 0.000 0.623 392 A CB -1.344 17.667 19.000 0.018 0.000 0.826 392 A HN 0.612 nan 8.150 nan 0.000 0.444 393 A N -0.287 122.542 122.820 0.016 0.000 1.940 393 A HA 0.127 4.446 4.320 -0.000 0.000 0.219 393 A C 2.487 180.071 177.584 0.001 0.000 1.176 393 A CA 2.214 54.253 52.037 0.003 0.000 0.631 393 A CB -1.011 17.986 19.000 -0.005 0.000 0.814 393 A HN 1.153 nan 8.150 nan 0.000 0.446 394 A N -0.787 122.041 122.820 0.013 0.000 1.972 394 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 394 A C 2.166 179.757 177.584 0.013 0.000 1.169 394 A CA 1.687 53.733 52.037 0.015 0.000 0.635 394 A CB -0.501 18.522 19.000 0.038 0.000 0.810 394 A HN 0.538 nan 8.150 nan 0.000 0.446 395 M N -0.939 118.670 119.600 0.014 0.000 2.476 395 M HA -0.048 4.432 4.480 -0.000 0.000 0.262 395 M C 1.418 177.722 176.300 0.006 0.000 1.079 395 M CA 0.703 56.010 55.300 0.011 0.000 1.104 395 M CB 0.072 32.680 32.600 0.012 0.000 1.409 395 M HN 0.289 nan 8.290 nan 0.000 0.467 396 Q N -0.388 119.414 119.800 0.003 0.000 2.320 396 Q HA 0.163 4.503 4.340 -0.000 0.000 0.201 396 Q C 1.219 177.216 176.000 -0.005 0.000 0.910 396 Q CA 0.630 56.432 55.803 -0.001 0.000 0.946 396 Q CB 0.776 29.512 28.738 -0.003 0.000 1.062 396 Q HN 0.699 nan 8.270 nan 0.000 0.503 397 G N 0.500 109.297 108.800 -0.004 0.000 2.194 397 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 397 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 397 G C 0.035 174.924 174.900 -0.017 0.000 0.987 397 G CA -0.213 44.883 45.100 -0.008 0.000 0.635 397 G HN 0.276 nan 8.290 nan 0.000 0.520 398 L N 1.457 122.665 121.223 -0.024 0.000 2.536 398 L HA 0.624 4.964 4.340 -0.000 0.000 0.242 398 L C 0.306 177.145 176.870 -0.050 0.000 1.280 398 L CA -0.293 54.519 54.840 -0.047 0.000 1.221 398 L CB 0.694 42.719 42.059 -0.057 0.000 1.449 398 L HN 0.338 nan 8.230 nan 0.000 0.405 399 L N 1.576 122.779 121.223 -0.033 0.000 2.296 399 L HA 0.908 5.248 4.340 -0.000 0.000 0.286 399 L C -0.198 176.660 176.870 -0.020 0.000 1.023 399 L CA -0.412 54.422 54.840 -0.010 0.000 0.812 399 L CB 1.255 43.323 42.059 0.015 0.000 1.223 399 L HN 0.315 nan 8.230 nan 0.000 0.421 400 A N 6.021 128.839 122.820 -0.004 0.000 2.422 400 A HA 0.806 5.126 4.320 -0.000 0.000 0.302 400 A C -1.606 176.075 177.584 0.163 0.000 1.041 400 A CA -0.528 51.515 52.037 0.011 0.000 0.708 400 A CB 1.241 20.129 19.000 -0.185 0.000 1.257 400 A HN 0.706 nan 8.150 nan 0.000 0.414 401 L N 3.903 125.213 121.223 0.145 0.000 2.376 401 L HA 0.520 4.859 4.340 -0.000 0.000 0.275 401 L C -2.398 174.558 176.870 0.144 0.000 0.987 401 L CA -1.822 53.112 54.840 0.157 0.000 0.828 401 L CB 2.850 44.989 42.059 0.134 0.000 1.249 401 L HN 0.550 nan 8.230 nan 0.000 0.409 402 P HA 0.379 nan 4.420 nan 0.000 0.283 402 P C -1.440 175.960 177.300 0.166 0.000 1.271 402 P CA -0.687 62.439 63.100 0.043 0.000 0.841 402 P CB 2.605 34.170 31.700 -0.225 0.000 1.122 403 L N 2.011 123.339 121.223 0.175 0.000 2.409 403 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 403 L C -1.423 175.589 176.870 0.236 0.000 0.980 403 L CA -0.910 54.078 54.840 0.246 0.000 0.826 403 L CB 1.461 43.633 42.059 0.188 0.000 1.268 403 L HN 0.181 nan 8.230 nan 0.000 0.407 404 L N 5.040 126.457 121.223 0.323 0.000 2.322 404 L HA 0.959 5.299 4.340 -0.000 0.000 0.281 404 L C -0.721 176.333 176.870 0.306 0.000 1.014 404 L CA -0.058 54.966 54.840 0.308 0.000 0.815 404 L CB 1.570 43.857 42.059 0.381 0.000 1.247 404 L HN 0.794 nan 8.230 nan 0.000 0.421 405 A N 3.102 126.095 122.820 0.288 0.000 2.386 405 A HA 0.975 5.295 4.320 -0.000 0.000 0.311 405 A C -0.382 177.371 177.584 0.283 0.000 1.068 405 A CA 0.132 52.319 52.037 0.250 0.000 0.743 405 A CB 1.480 20.598 19.000 0.197 0.000 1.258 405 A HN 1.034 nan 8.150 nan 0.000 0.429 406 G N -0.702 108.216 108.800 0.197 0.000 2.608 406 G HA2 0.528 4.487 3.960 -0.000 0.000 0.291 406 G HA3 0.528 4.487 3.960 -0.000 0.000 0.291 406 G C -2.158 172.742 174.900 0.000 0.000 1.425 406 G CA -0.423 44.788 45.100 0.185 0.000 0.787 406 G HN 1.079 nan 8.290 nan 0.000 0.484 407 Y N 0.855 121.121 120.300 -0.056 0.000 2.338 407 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 407 Y C -1.036 174.713 175.900 -0.251 0.000 0.968 407 Y CA -0.916 57.108 58.100 -0.127 0.000 1.123 407 Y CB 2.220 40.717 38.460 0.062 0.000 1.165 407 Y HN 0.455 nan 8.280 nan 0.000 0.452 408 D N 6.798 126.781 120.400 -0.694 0.000 2.380 408 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 408 D C 1.273 177.253 176.300 -0.533 0.000 1.154 408 D CA -0.188 53.495 54.000 -0.529 0.000 0.859 408 D CB 0.510 41.015 40.800 -0.492 0.000 1.045 408 D HN 0.728 nan 8.370 nan 0.000 0.495 409 I N 1.519 121.785 120.570 -0.508 0.000 2.454 409 I HA -0.168 4.001 4.170 -0.000 0.000 0.254 409 I C 0.805 176.697 176.117 -0.376 0.000 1.156 409 I CA 0.922 61.943 61.300 -0.464 0.000 1.433 409 I CB -0.263 37.337 38.000 -0.668 0.000 1.082 409 I HN 0.282 nan 8.210 nan 0.000 0.432 410 H N 1.879 120.869 119.070 -0.133 0.000 2.539 410 H HA 0.467 5.022 4.556 -0.000 0.000 0.267 410 H C 1.202 176.468 175.328 -0.103 0.000 0.982 410 H CA 0.108 56.102 56.048 -0.089 0.000 1.146 410 H CB -0.372 29.358 29.762 -0.054 0.000 1.382 410 H HN 0.435 nan 8.280 nan 0.000 0.577 411 A N 1.194 123.953 122.820 -0.102 0.000 2.445 411 A HA 0.174 4.494 4.320 -0.000 0.000 0.242 411 A C 1.610 179.147 177.584 -0.078 0.000 1.075 411 A CA 0.338 52.305 52.037 -0.118 0.000 0.777 411 A CB 0.444 19.300 19.000 -0.239 0.000 1.013 411 A HN 0.422 nan 8.150 nan 0.000 0.493 412 S N 0.913 116.579 115.700 -0.056 0.000 2.343 412 S HA -0.127 4.343 4.470 -0.000 0.000 0.219 412 S C 0.634 175.208 174.600 -0.044 0.000 1.033 412 S CA 1.348 59.526 58.200 -0.036 0.000 1.014 412 S CB -0.449 62.735 63.200 -0.027 0.000 0.915 412 S HN 0.843 nan 8.310 nan 0.000 0.435 413 D N 2.732 123.095 120.400 -0.061 0.000 2.396 413 D HA 0.416 5.056 4.640 -0.000 0.000 0.225 413 D C -2.031 174.219 176.300 -0.082 0.000 1.121 413 D CA -2.655 51.313 54.000 -0.054 0.000 0.853 413 D CB 1.472 42.246 40.800 -0.043 0.000 1.043 413 D HN -0.070 nan 8.370 nan 0.000 0.500 414 P HA -0.184 nan 4.420 nan 0.000 0.216 414 P C 1.248 178.549 177.300 0.001 0.000 1.150 414 P CA 0.980 64.072 63.100 -0.013 0.000 0.843 414 P CB 0.260 32.000 31.700 0.067 0.000 0.787 415 Q N -0.649 119.150 119.800 -0.000 0.000 2.226 415 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 415 Q C 1.706 177.679 176.000 -0.045 0.000 0.975 415 Q CA 1.814 57.618 55.803 0.002 0.000 0.866 415 Q CB -0.611 28.132 28.738 0.009 0.000 0.915 415 Q HN 0.371 nan 8.270 nan 0.000 0.440 416 S N -1.898 113.752 115.700 -0.084 0.000 2.593 416 S HA 0.390 4.860 4.470 -0.000 0.000 0.236 416 S C 1.446 175.919 174.600 -0.212 0.000 0.991 416 S CA 0.217 58.349 58.200 -0.113 0.000 0.963 416 S CB 0.621 63.776 63.200 -0.075 0.000 0.865 416 S HN 0.219 nan 8.310 nan 0.000 0.488 417 A N 1.411 124.026 122.820 -0.341 0.000 2.259 417 A HA 0.414 4.734 4.320 -0.000 0.000 0.212 417 A C 1.371 178.566 177.584 -0.647 0.000 1.178 417 A CA 0.493 52.165 52.037 -0.608 0.000 0.734 417 A CB -1.151 17.208 19.000 -1.068 0.000 0.774 417 A HN 0.697 nan 8.150 nan 0.000 0.481 418 G N -0.088 108.477 108.800 -0.392 0.000 2.441 418 G HA2 0.438 4.398 3.960 -0.000 0.000 0.243 418 G HA3 0.438 4.398 3.960 -0.000 0.000 0.243 418 G C -0.075 174.669 174.900 -0.261 0.000 1.281 418 G CA -0.399 44.551 45.100 -0.251 0.000 0.854 418 G HN 0.275 nan 8.290 nan 0.000 0.560 419 R N 1.023 121.369 120.500 -0.257 0.000 2.686 419 R HA 0.497 4.837 4.340 -0.000 0.000 0.283 419 R C -0.978 175.315 176.300 -0.012 0.000 0.978 419 R CA -0.744 55.216 56.100 -0.233 0.000 0.897 419 R CB 2.200 32.090 30.300 -0.684 0.000 1.192 419 R HN 0.478 nan 8.270 nan 0.000 0.457 420 I N 2.026 122.629 120.570 0.055 0.000 2.499 420 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 420 I C -0.674 175.520 176.117 0.128 0.000 1.048 420 I CA -1.041 60.327 61.300 0.114 0.000 1.062 420 I CB 2.488 40.529 38.000 0.070 0.000 1.238 420 I HN 0.094 nan 8.210 nan 0.000 0.426 421 V N 4.445 124.461 119.914 0.171 0.000 2.638 421 V HA 0.508 4.627 4.120 -0.000 0.000 0.306 421 V C -0.080 176.025 176.094 0.018 0.000 1.052 421 V CA -0.574 61.766 62.300 0.068 0.000 0.885 421 V CB 1.951 33.807 31.823 0.055 0.000 0.999 421 V HN 0.849 nan 8.190 nan 0.000 0.424 422 S N 3.525 119.150 115.700 -0.125 0.000 2.681 422 S HA 0.909 5.379 4.470 -0.000 0.000 0.299 422 S C -1.050 173.363 174.600 -0.311 0.000 1.113 422 S CA -0.617 57.565 58.200 -0.030 0.000 1.013 422 S CB 1.797 65.008 63.200 0.019 0.000 1.076 422 S HN 0.370 nan 8.310 nan 0.000 0.534 423 F N 0.365 120.356 119.950 0.069 0.000 2.588 423 F HA 0.492 5.018 4.527 -0.000 0.000 0.310 423 F C -0.259 175.566 175.800 0.042 0.000 1.082 423 F CA -0.805 57.234 58.000 0.066 0.000 0.929 423 F CB 1.945 40.965 39.000 0.033 0.000 1.254 423 F HN 0.775 nan 8.300 nan 0.000 0.455 424 D N 0.719 121.239 120.400 0.200 0.000 2.442 424 D HA 0.538 5.178 4.640 -0.000 0.000 0.254 424 D C 0.731 177.109 176.300 0.130 0.000 1.069 424 D CA -0.631 53.441 54.000 0.121 0.000 1.017 424 D CB 1.049 41.879 40.800 0.050 0.000 1.172 424 D HN 0.531 nan 8.370 nan 0.000 0.561 425 A N -0.100 122.775 122.820 0.093 0.000 2.024 425 A HA 0.081 4.401 4.320 -0.000 0.000 0.220 425 A C 1.970 179.602 177.584 0.080 0.000 1.164 425 A CA 1.868 53.958 52.037 0.088 0.000 0.643 425 A CB -1.154 17.885 19.000 0.065 0.000 0.806 425 A HN 0.694 nan 8.150 nan 0.000 0.451 426 A N -2.185 120.675 122.820 0.067 0.000 2.251 426 A HA 0.439 4.759 4.320 -0.000 0.000 0.209 426 A C 1.662 179.291 177.584 0.074 0.000 1.187 426 A CA 1.115 53.186 52.037 0.056 0.000 0.823 426 A CB -0.670 18.349 19.000 0.032 0.000 0.846 426 A HN 1.817 nan 8.150 nan 0.000 0.486 427 G N -1.802 107.068 108.800 0.116 0.000 2.159 427 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.227 427 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.227 427 G C 0.652 175.695 174.900 0.239 0.000 0.986 427 G CA 0.047 45.253 45.100 0.178 0.000 0.651 427 G HN 1.358 nan 8.290 nan 0.000 0.523 428 G N 0.457 109.326 108.800 0.115 0.000 2.406 428 G HA2 0.493 4.453 3.960 -0.000 0.000 0.251 428 G HA3 0.493 4.453 3.960 -0.000 0.000 0.251 428 G C 0.493 175.377 174.900 -0.026 0.000 1.271 428 G CA 0.248 45.325 45.100 -0.039 0.000 0.859 428 G HN 0.970 nan 8.290 nan 0.000 0.540 429 W N 1.213 122.399 121.300 -0.190 0.000 2.882 429 W HA 0.679 5.339 4.660 -0.000 0.000 0.345 429 W C -1.197 175.121 176.519 -0.335 0.000 1.125 429 W CA -1.629 55.420 57.345 -0.493 0.000 1.167 429 W CB 1.537 30.577 29.460 -0.700 0.000 1.431 429 W HN 0.473 nan 8.180 nan 0.000 0.543 430 N N 1.045 119.674 118.700 -0.119 0.000 2.478 430 N HA 0.356 5.096 4.740 -0.000 0.000 0.291 430 N C -1.537 173.998 175.510 0.042 0.000 1.090 430 N CA -0.482 52.517 53.050 -0.086 0.000 0.911 430 N CB 1.759 40.156 38.487 -0.149 0.000 1.546 430 N HN 0.431 nan 8.380 nan 0.000 0.500 431 I N 2.515 123.178 120.570 0.155 0.000 2.436 431 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 431 I C 0.304 176.439 176.117 0.029 0.000 1.083 431 I CA -0.255 61.123 61.300 0.130 0.000 1.372 431 I CB 0.465 38.579 38.000 0.191 0.000 1.408 431 I HN 0.385 nan 8.210 nan 0.000 0.516 432 E N 7.009 127.209 120.200 -0.000 0.000 2.338 432 E HA 0.100 4.450 4.350 -0.000 0.000 0.272 432 E C 0.344 176.907 176.600 -0.062 0.000 1.029 432 E CA 0.116 56.483 56.400 -0.055 0.000 0.872 432 E CB 1.139 30.794 29.700 -0.075 0.000 1.015 432 E HN 0.499 nan 8.360 nan 0.000 0.417 433 E N 1.612 121.759 120.200 -0.088 0.000 2.601 433 E HA 0.041 4.390 4.350 -0.000 0.000 0.219 433 E C 0.211 176.748 176.600 -0.106 0.000 0.964 433 E CA 0.036 56.392 56.400 -0.074 0.000 1.050 433 E CB 0.584 30.255 29.700 -0.049 0.000 1.068 433 E HN 0.481 nan 8.360 nan 0.000 0.496 434 E N 0.381 120.463 120.200 -0.197 0.000 2.465 434 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 434 E C 1.008 177.358 176.600 -0.416 0.000 1.053 434 E CA 0.360 56.594 56.400 -0.277 0.000 0.869 434 E CB 0.513 29.996 29.700 -0.361 0.000 0.977 434 E HN 0.363 nan 8.360 nan 0.000 0.483 435 G N 0.956 109.564 108.800 -0.320 0.000 2.279 435 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 435 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 435 G C -0.113 174.601 174.900 -0.310 0.000 1.015 435 G CA 0.310 45.215 45.100 -0.325 0.000 0.621 435 G HN 0.314 nan 8.290 nan 0.000 0.506 436 Y N -1.758 118.358 120.300 -0.308 0.000 2.689 436 Y HA 0.871 5.420 4.550 -0.000 0.000 0.333 436 Y C -0.717 175.128 175.900 -0.093 0.000 1.208 436 Y CA -1.091 56.900 58.100 -0.183 0.000 1.055 436 Y CB 0.928 39.241 38.460 -0.245 0.000 1.304 436 Y HN 0.488 nan 8.280 nan 0.000 0.455 437 Q N 1.294 121.198 119.800 0.173 0.000 2.687 437 Q HA 0.886 5.226 4.340 -0.000 0.000 0.295 437 Q C -2.057 174.040 176.000 0.161 0.000 0.920 437 Q CA -0.123 55.749 55.803 0.115 0.000 0.766 437 Q CB 2.520 31.281 28.738 0.039 0.000 1.467 437 Q HN 1.467 nan 8.270 nan 0.000 0.415 438 A N 0.359 123.256 122.820 0.128 0.000 2.604 438 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 438 A C -1.447 176.197 177.584 0.100 0.000 1.067 438 A CA 0.020 52.129 52.037 0.120 0.000 0.683 438 A CB 1.061 20.134 19.000 0.121 0.000 1.281 438 A HN 1.287 nan 8.150 nan 0.000 0.407 439 V N -1.418 118.556 119.914 0.101 0.000 3.040 439 V HA 1.040 5.159 4.120 -0.000 0.000 0.312 439 V C 0.323 176.468 176.094 0.085 0.000 1.115 439 V CA -0.110 62.245 62.300 0.092 0.000 0.998 439 V CB 0.921 32.809 31.823 0.108 0.000 1.042 439 V HN 2.943 nan 8.190 nan 0.000 0.433 440 G N 1.750 110.594 108.800 0.073 0.000 2.541 440 G HA2 0.123 4.082 3.960 -0.000 0.000 0.686 440 G HA3 0.123 4.082 3.960 -0.000 0.000 0.686 440 G C 0.475 175.414 174.900 0.064 0.000 1.286 440 G CA 0.328 45.469 45.100 0.068 0.000 0.894 440 G HN 2.284 nan 8.290 nan 0.000 0.575 441 S N -1.172 114.568 115.700 0.066 0.000 2.440 441 S HA 0.118 4.587 4.470 -0.000 0.000 0.238 441 S C 2.104 176.777 174.600 0.122 0.000 1.010 441 S CA 1.970 60.215 58.200 0.075 0.000 0.972 441 S CB 0.007 63.250 63.200 0.073 0.000 0.774 441 S HN 2.146 nan 8.310 nan 0.000 0.501 442 G N 1.070 109.953 108.800 0.139 0.000 3.233 442 G HA2 0.214 4.174 3.960 -0.000 0.000 0.234 442 G HA3 0.214 4.174 3.960 -0.000 0.000 0.234 442 G C 1.305 176.315 174.900 0.184 0.000 1.137 442 G CA 0.340 45.583 45.100 0.239 0.000 0.763 442 G HN 0.647 nan 8.290 nan 0.000 0.549 443 S N 0.663 116.420 115.700 0.094 0.000 2.383 443 S HA -0.106 4.363 4.470 -0.000 0.000 0.229 443 S C 2.162 176.776 174.600 0.024 0.000 1.030 443 S CA 0.764 59.006 58.200 0.069 0.000 1.002 443 S CB -0.248 62.986 63.200 0.057 0.000 0.829 443 S HN 0.074 nan 8.310 nan 0.000 0.467 444 L N 0.483 121.653 121.223 -0.089 0.000 2.093 444 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 444 L C 2.269 179.035 176.870 -0.174 0.000 1.085 444 L CA 1.213 55.941 54.840 -0.186 0.000 0.755 444 L CB -1.581 40.270 42.059 -0.347 0.000 0.904 444 L HN 0.268 nan 8.230 nan 0.000 0.435 445 F N -0.457 119.512 119.950 0.032 0.000 2.146 445 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 445 F C 2.457 178.273 175.800 0.027 0.000 1.096 445 F CA 0.994 59.010 58.000 0.027 0.000 1.275 445 F CB -1.208 37.803 39.000 0.019 0.000 1.008 445 F HN 0.053 nan 8.300 nan 0.000 0.480 446 A N 0.083 123.024 122.820 0.202 0.000 1.873 446 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 446 A C 2.251 179.869 177.584 0.057 0.000 1.186 446 A CA 1.583 53.692 52.037 0.120 0.000 0.616 446 A CB -0.617 18.451 19.000 0.112 0.000 0.823 446 A HN 0.301 nan 8.150 nan 0.000 0.442 447 K N -0.129 120.316 120.400 0.076 0.000 2.097 447 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 447 K C 2.246 178.877 176.600 0.051 0.000 1.050 447 K CA 1.447 57.794 56.287 0.101 0.000 0.938 447 K CB -0.155 32.455 32.500 0.183 0.000 0.718 447 K HN 0.421 nan 8.250 nan 0.000 0.442 448 S N 0.365 116.099 115.700 0.055 0.000 2.428 448 S HA -0.103 4.367 4.470 -0.000 0.000 0.230 448 S C 1.953 176.574 174.600 0.034 0.000 1.014 448 S CA 1.091 59.323 58.200 0.054 0.000 0.957 448 S CB -0.028 63.210 63.200 0.063 0.000 0.784 448 S HN 0.299 nan 8.310 nan 0.000 0.499 449 S N 1.464 117.182 115.700 0.030 0.000 2.357 449 S HA 0.049 4.519 4.470 -0.000 0.000 0.221 449 S C 1.911 176.469 174.600 -0.070 0.000 1.031 449 S CA 0.843 59.052 58.200 0.015 0.000 0.982 449 S CB -0.305 62.925 63.200 0.050 0.000 0.853 449 S HN 0.425 nan 8.310 nan 0.000 0.458 450 M N 1.106 120.589 119.600 -0.196 0.000 2.213 450 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 450 M C 2.302 178.335 176.300 -0.446 0.000 1.062 450 M CA 1.419 56.463 55.300 -0.427 0.000 1.105 450 M CB -0.355 31.724 32.600 -0.867 0.000 1.385 450 M HN 0.331 nan 8.290 nan 0.000 0.417 451 K N 0.566 120.793 120.400 -0.288 0.000 2.103 451 K HA -0.180 4.139 4.320 -0.000 0.000 0.207 451 K C 1.725 178.358 176.600 0.055 0.000 1.048 451 K CA 1.233 57.530 56.287 0.016 0.000 0.930 451 K CB 0.168 32.741 32.500 0.120 0.000 0.716 451 K HN 0.137 nan 8.250 nan 0.000 0.444 452 K N 0.161 120.572 120.400 0.019 0.000 2.314 452 K HA 0.043 4.362 4.320 -0.000 0.000 0.198 452 K C 1.783 178.404 176.600 0.036 0.000 1.045 452 K CA 0.582 56.891 56.287 0.038 0.000 0.988 452 K CB 0.353 32.871 32.500 0.031 0.000 0.783 452 K HN 0.258 nan 8.250 nan 0.000 0.484 453 L N -0.951 120.285 121.223 0.021 0.000 2.590 453 L HA 0.095 4.434 4.340 -0.000 0.000 0.227 453 L C 1.928 178.836 176.870 0.063 0.000 1.099 453 L CA -0.031 54.825 54.840 0.026 0.000 0.872 453 L CB -0.205 41.857 42.059 0.006 0.000 1.088 453 L HN -0.041 nan 8.230 nan 0.000 0.479 454 Y N 1.839 122.106 120.300 -0.055 0.000 2.256 454 Y HA -0.297 4.252 4.550 -0.000 0.000 0.288 454 Y C 2.802 178.729 175.900 0.045 0.000 1.155 454 Y CA 1.361 59.461 58.100 -0.001 0.000 1.203 454 Y CB -0.196 38.300 38.460 0.060 0.000 0.980 454 Y HN 0.281 nan 8.280 nan 0.000 0.530 455 S N -0.845 114.845 115.700 -0.017 0.000 2.474 455 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 455 S C 1.569 176.100 174.600 -0.115 0.000 0.997 455 S CA 1.202 59.350 58.200 -0.086 0.000 0.949 455 S CB -0.488 62.711 63.200 -0.002 0.000 0.766 455 S HN 0.674 nan 8.310 nan 0.000 0.517 456 Q N 0.630 120.376 119.800 -0.090 0.000 2.432 456 Q HA 0.195 4.534 4.340 -0.000 0.000 0.205 456 Q C -0.253 175.686 176.000 -0.102 0.000 0.945 456 Q CA 0.167 55.925 55.803 -0.075 0.000 0.924 456 Q CB 0.056 28.767 28.738 -0.043 0.000 1.016 456 Q HN 0.408 nan 8.270 nan 0.000 0.503 457 V N 2.070 121.877 119.914 -0.179 0.000 2.415 457 V HA 0.003 4.123 4.120 -0.000 0.000 0.267 457 V C 1.107 177.128 176.094 -0.121 0.000 1.042 457 V CA 0.939 63.148 62.300 -0.150 0.000 1.000 457 V CB 0.795 32.499 31.823 -0.198 0.000 1.015 457 V HN 0.371 nan 8.190 nan 0.000 0.478 458 T N -0.609 113.912 114.554 -0.055 0.000 2.975 458 T HA 0.283 4.633 4.350 -0.000 0.000 0.261 458 T C 0.066 174.785 174.700 0.032 0.000 0.984 458 T CA 0.325 62.415 62.100 -0.017 0.000 0.911 458 T CB 0.314 69.165 68.868 -0.028 0.000 1.127 458 T HN 0.706 nan 8.240 nan 0.000 0.514 459 D N -1.057 119.342 120.400 -0.002 0.000 2.792 459 D HA 0.385 5.025 4.640 -0.000 0.000 0.335 459 D C 1.297 177.317 176.300 -0.468 0.000 1.353 459 D CA -0.193 53.781 54.000 -0.044 0.000 0.839 459 D CB 0.373 41.140 40.800 -0.054 0.000 1.396 459 D HN -0.031 nan 8.370 nan 0.000 0.479 460 G N -0.563 107.740 108.800 -0.828 0.000 2.440 460 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 460 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 460 G C 1.023 175.605 174.900 -0.530 0.000 1.154 460 G CA 1.411 45.789 45.100 -1.203 0.000 0.767 460 G HN 0.601 nan 8.290 nan 0.000 0.552 461 D N 0.258 120.478 120.400 -0.299 0.000 2.149 461 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 461 D C 2.829 179.044 176.300 -0.143 0.000 0.972 461 D CA 1.477 55.369 54.000 -0.179 0.000 0.835 461 D CB 0.010 40.737 40.800 -0.121 0.000 0.966 461 D HN 0.378 nan 8.370 nan 0.000 0.476 462 S N -1.138 114.479 115.700 -0.139 0.000 2.414 462 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 462 S C 2.257 176.814 174.600 -0.072 0.000 1.022 462 S CA 0.775 58.921 58.200 -0.090 0.000 0.958 462 S CB -0.651 62.504 63.200 -0.075 0.000 0.797 462 S HN 0.260 nan 8.310 nan 0.000 0.493 463 G N 2.161 110.896 108.800 -0.108 0.000 2.421 463 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 463 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 463 G C 1.353 176.256 174.900 0.006 0.000 1.171 463 G CA 1.025 46.118 45.100 -0.011 0.000 0.775 463 G HN 0.454 nan 8.290 nan 0.000 0.543 464 L N 0.649 121.835 121.223 -0.061 0.000 2.046 464 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 464 L C 2.740 179.603 176.870 -0.013 0.000 1.077 464 L CA 2.195 57.019 54.840 -0.027 0.000 0.747 464 L CB -0.576 41.447 42.059 -0.060 0.000 0.896 464 L HN 0.254 nan 8.230 nan 0.000 0.432 465 R N -1.122 119.358 120.500 -0.033 0.000 2.081 465 R HA -0.125 4.214 4.340 -0.000 0.000 0.235 465 R C 2.077 178.375 176.300 -0.003 0.000 1.131 465 R CA 1.817 57.902 56.100 -0.026 0.000 0.960 465 R CB -0.307 29.968 30.300 -0.043 0.000 0.856 465 R HN 0.342 nan 8.270 nan 0.000 0.436 466 V N 1.117 121.037 119.914 0.010 0.000 2.407 466 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 466 V C 2.471 178.591 176.094 0.044 0.000 1.055 466 V CA 1.821 64.138 62.300 0.028 0.000 1.049 466 V CB -0.535 31.320 31.823 0.054 0.000 0.662 466 V HN 0.542 nan 8.190 nan 0.000 0.455 467 A N -0.307 122.549 122.820 0.060 0.000 1.902 467 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 467 A C 2.366 179.994 177.584 0.074 0.000 1.181 467 A CA 2.014 54.095 52.037 0.074 0.000 0.623 467 A CB -0.599 18.454 19.000 0.089 0.000 0.818 467 A HN 0.340 nan 8.150 nan 0.000 0.443 468 V N -0.093 119.859 119.914 0.063 0.000 2.427 468 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 468 V C 2.478 178.636 176.094 0.107 0.000 1.051 468 V CA 2.228 64.577 62.300 0.082 0.000 1.048 468 V CB -0.646 31.212 31.823 0.057 0.000 0.666 468 V HN 0.779 nan 8.190 nan 0.000 0.456 469 E N 0.247 120.487 120.200 0.067 0.000 2.150 469 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 469 E C 2.203 178.878 176.600 0.124 0.000 0.985 469 E CA 1.132 57.576 56.400 0.073 0.000 0.814 469 E CB -0.188 29.516 29.700 0.007 0.000 0.752 469 E HN 0.572 nan 8.360 nan 0.000 0.466 470 A N 0.829 123.701 122.820 0.087 0.000 1.898 470 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 470 A C 2.139 179.790 177.584 0.112 0.000 1.181 470 A CA 0.927 53.013 52.037 0.082 0.000 0.620 470 A CB -0.549 18.476 19.000 0.042 0.000 0.819 470 A HN 0.307 nan 8.150 nan 0.000 0.442 471 L N -2.249 119.045 121.223 0.118 0.000 2.141 471 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 471 L C 2.543 179.479 176.870 0.110 0.000 1.094 471 L CA 1.552 56.457 54.840 0.108 0.000 0.763 471 L CB -0.556 41.566 42.059 0.105 0.000 0.908 471 L HN 0.595 nan 8.230 nan 0.000 0.437 472 Y N 0.961 121.281 120.300 0.033 0.000 2.181 472 Y HA -0.293 4.257 4.550 -0.000 0.000 0.288 472 Y C 2.392 178.294 175.900 0.003 0.000 1.146 472 Y CA 1.763 59.875 58.100 0.021 0.000 1.164 472 Y CB -0.037 38.437 38.460 0.024 0.000 0.982 472 Y HN 0.204 nan 8.280 nan 0.000 0.515 473 D N -0.193 120.321 120.400 0.190 0.000 2.178 473 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 473 D C 2.187 178.482 176.300 -0.009 0.000 0.974 473 D CA 1.189 55.247 54.000 0.096 0.000 0.841 473 D CB -0.248 40.631 40.800 0.132 0.000 0.953 473 D HN 0.498 nan 8.370 nan 0.000 0.478 474 A N 1.274 124.117 122.820 0.039 0.000 1.873 474 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 474 A C 2.339 179.872 177.584 -0.085 0.000 1.186 474 A CA 1.973 54.042 52.037 0.052 0.000 0.616 474 A CB -0.617 18.447 19.000 0.106 0.000 0.823 474 A HN 0.224 nan 8.150 nan 0.000 0.442 475 A N -0.430 122.318 122.820 -0.120 0.000 2.019 475 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 475 A C 1.808 179.237 177.584 -0.258 0.000 1.164 475 A CA 2.023 53.952 52.037 -0.179 0.000 0.644 475 A CB -0.582 18.297 19.000 -0.202 0.000 0.805 475 A HN 0.481 nan 8.150 nan 0.000 0.449 476 D N -0.354 119.856 120.400 -0.315 0.000 2.178 476 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 476 D C 0.995 177.111 176.300 -0.307 0.000 0.974 476 D CA 1.339 55.159 54.000 -0.300 0.000 0.841 476 D CB -0.011 40.646 40.800 -0.237 0.000 0.953 476 D HN 0.413 nan 8.370 nan 0.000 0.478 477 D N -0.963 119.161 120.400 -0.460 0.000 2.454 477 D HA 0.022 4.662 4.640 -0.000 0.000 0.214 477 D C -0.328 175.624 176.300 -0.579 0.000 1.088 477 D CA 0.064 53.635 54.000 -0.715 0.000 0.855 477 D CB 0.509 40.391 40.800 -1.530 0.000 1.025 477 D HN 0.166 nan 8.370 nan 0.000 0.502 478 D N 0.193 120.386 120.400 -0.344 0.000 2.440 478 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 478 D C 1.242 177.500 176.300 -0.070 0.000 1.084 478 D CA -0.374 53.573 54.000 -0.088 0.000 0.843 478 D CB 1.375 42.226 40.800 0.085 0.000 1.097 478 D HN -0.188 nan 8.370 nan 0.000 0.531 479 S N 2.599 118.268 115.700 -0.051 0.000 2.469 479 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 479 S C 1.732 176.316 174.600 -0.027 0.000 0.998 479 S CA 0.671 58.843 58.200 -0.046 0.000 0.957 479 S CB -0.135 63.044 63.200 -0.035 0.000 0.764 479 S HN 0.440 nan 8.310 nan 0.000 0.514 480 A N 0.576 123.394 122.820 -0.004 0.000 2.251 480 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 480 A C 0.882 178.468 177.584 0.003 0.000 1.187 480 A CA 0.238 52.277 52.037 0.004 0.000 0.823 480 A CB -0.229 18.784 19.000 0.022 0.000 0.846 480 A HN 0.444 nan 8.150 nan 0.000 0.486 481 T N 0.390 114.940 114.554 -0.007 0.000 2.797 481 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 481 T C 0.337 175.014 174.700 -0.038 0.000 0.991 481 T CA -0.029 62.066 62.100 -0.007 0.000 0.979 481 T CB 1.533 70.406 68.868 0.009 0.000 0.943 481 T HN 0.314 nan 8.240 nan 0.000 0.444 482 G N 1.668 110.448 108.800 -0.033 0.000 2.370 482 G HA2 0.529 4.489 3.960 -0.000 0.000 0.272 482 G HA3 0.529 4.489 3.960 -0.000 0.000 0.272 482 G C 0.489 175.347 174.900 -0.069 0.000 1.208 482 G CA -0.554 44.513 45.100 -0.055 0.000 0.856 482 G HN 0.858 nan 8.290 nan 0.000 0.500 483 G N 1.663 110.398 108.800 -0.107 0.000 2.580 483 G HA2 0.546 4.506 3.960 -0.000 0.000 0.278 483 G HA3 0.546 4.506 3.960 -0.000 0.000 0.278 483 G C -2.413 172.442 174.900 -0.076 0.000 1.212 483 G CA -1.043 43.981 45.100 -0.126 0.000 0.939 483 G HN 0.524 nan 8.290 nan 0.000 0.513 484 P HA 0.125 nan 4.420 nan 0.000 0.268 484 P C -0.833 176.349 177.300 -0.197 0.000 1.204 484 P CA 0.071 63.140 63.100 -0.051 0.000 0.768 484 P CB 0.809 32.649 31.700 0.233 0.000 0.842 485 D N 3.442 123.590 120.400 -0.420 0.000 2.472 485 D HA 0.100 4.739 4.640 -0.000 0.000 0.234 485 D C 0.637 176.718 176.300 -0.366 0.000 1.088 485 D CA -0.364 53.456 54.000 -0.300 0.000 0.882 485 D CB 0.504 41.157 40.800 -0.245 0.000 1.037 485 D HN -0.031 nan 8.370 nan 0.000 0.520 486 L N 3.659 124.774 121.223 -0.180 0.000 2.201 486 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 486 L C 2.367 179.213 176.870 -0.039 0.000 1.105 486 L CA 0.846 55.651 54.840 -0.058 0.000 0.775 486 L CB -0.502 41.583 42.059 0.043 0.000 0.913 486 L HN 0.347 nan 8.230 nan 0.000 0.440 487 V N -0.568 119.312 119.914 -0.056 0.000 2.307 487 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 487 V C 2.388 178.456 176.094 -0.043 0.000 1.045 487 V CA 1.653 63.931 62.300 -0.036 0.000 1.024 487 V CB -0.457 31.345 31.823 -0.036 0.000 0.651 487 V HN 0.409 nan 8.190 nan 0.000 0.449 488 R N -0.146 120.306 120.500 -0.080 0.000 2.300 488 R HA 0.258 4.597 4.340 -0.000 0.000 0.199 488 R C 1.430 177.682 176.300 -0.080 0.000 0.920 488 R CA 0.621 56.678 56.100 -0.072 0.000 1.046 488 R CB 0.191 30.442 30.300 -0.083 0.000 0.984 488 R HN 0.572 nan 8.270 nan 0.000 0.493 489 G N 2.182 110.903 108.800 -0.132 0.000 2.272 489 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 489 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 489 G C -0.081 174.699 174.900 -0.200 0.000 1.067 489 G CA 0.010 45.064 45.100 -0.077 0.000 0.902 489 G HN 0.246 nan 8.290 nan 0.000 0.500 490 I N -0.528 119.726 120.570 -0.527 0.000 2.406 490 I HA 0.716 4.886 4.170 -0.000 0.000 0.290 490 I C -0.014 175.697 176.117 -0.677 0.000 0.999 490 I CA -0.973 60.114 61.300 -0.355 0.000 1.124 490 I CB 1.236 39.119 38.000 -0.194 0.000 1.289 490 I HN 0.006 nan 8.210 nan 0.000 0.441 491 F N 5.080 125.035 119.950 0.008 0.000 2.640 491 F HA 0.575 5.101 4.527 -0.000 0.000 0.324 491 F C -2.329 173.478 175.800 0.011 0.000 1.077 491 F CA -2.510 55.499 58.000 0.015 0.000 0.965 491 F CB 0.927 39.937 39.000 0.018 0.000 1.351 491 F HN 0.179 nan 8.300 nan 0.000 0.487 492 P HA 0.094 nan 4.420 nan 0.000 0.266 492 P C -0.468 176.896 177.300 0.107 0.000 1.193 492 P CA -0.052 63.121 63.100 0.121 0.000 0.770 492 P CB 0.383 32.157 31.700 0.123 0.000 0.836 493 T N -0.726 113.864 114.554 0.060 0.000 2.927 493 T HA 0.809 5.159 4.350 -0.000 0.000 0.281 493 T C -0.447 174.275 174.700 0.037 0.000 0.998 493 T CA -0.750 61.373 62.100 0.037 0.000 1.019 493 T CB 1.458 70.324 68.868 -0.003 0.000 1.061 493 T HN 0.465 nan 8.240 nan 0.000 0.518 494 A N 0.697 123.535 122.820 0.031 0.000 2.606 494 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 494 A C -1.314 176.294 177.584 0.039 0.000 1.082 494 A CA -0.817 51.245 52.037 0.042 0.000 0.685 494 A CB 1.731 20.758 19.000 0.046 0.000 1.284 494 A HN 0.905 nan 8.150 nan 0.000 0.408 495 V N 1.866 121.816 119.914 0.060 0.000 2.638 495 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 495 V C -0.648 175.500 176.094 0.091 0.000 1.052 495 V CA -0.274 62.065 62.300 0.064 0.000 0.885 495 V CB 1.712 33.581 31.823 0.075 0.000 0.999 495 V HN 0.747 nan 8.190 nan 0.000 0.424 496 I N 5.303 125.924 120.570 0.084 0.000 2.493 496 I HA 0.574 4.744 4.170 -0.000 0.000 0.298 496 I C -0.871 175.315 176.117 0.116 0.000 0.998 496 I CA -0.614 60.765 61.300 0.131 0.000 1.137 496 I CB 2.017 40.081 38.000 0.107 0.000 1.310 496 I HN 0.425 nan 8.210 nan 0.000 0.445 497 I N 4.966 125.630 120.570 0.157 0.000 2.499 497 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 497 I C -1.206 174.946 176.117 0.058 0.000 1.048 497 I CA -0.548 60.810 61.300 0.096 0.000 1.062 497 I CB 1.868 39.956 38.000 0.147 0.000 1.238 497 I HN 0.562 nan 8.210 nan 0.000 0.426 498 D N 4.574 124.905 120.400 -0.114 0.000 2.837 498 D HA 0.453 5.093 4.640 -0.000 0.000 0.294 498 D C 0.863 176.639 176.300 -0.873 0.000 1.158 498 D CA -0.488 53.272 54.000 -0.401 0.000 1.073 498 D CB 0.744 41.473 40.800 -0.118 0.000 1.419 498 D HN 0.364 nan 8.370 nan 0.000 0.584 499 A N -0.582 121.653 122.820 -0.975 0.000 2.032 499 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 499 A C 1.178 178.680 177.584 -0.137 0.000 1.165 499 A CA 1.761 53.401 52.037 -0.663 0.000 0.645 499 A CB -0.791 18.063 19.000 -0.242 0.000 0.807 499 A HN 0.514 nan 8.150 nan 0.000 0.453 500 D N -0.789 119.536 120.400 -0.125 0.000 2.328 500 D HA 0.362 5.002 4.640 -0.000 0.000 0.226 500 D C 1.061 177.281 176.300 -0.134 0.000 1.066 500 D CA 1.245 55.211 54.000 -0.056 0.000 0.861 500 D CB 0.057 40.824 40.800 -0.055 0.000 0.912 500 D HN 0.639 nan 8.370 nan 0.000 0.521 501 G N 0.381 109.044 108.800 -0.229 0.000 2.592 501 G HA2 0.115 4.074 3.960 -0.000 0.000 0.684 501 G HA3 0.115 4.074 3.960 -0.000 0.000 0.684 501 G C -0.626 174.112 174.900 -0.270 0.000 1.291 501 G CA -0.533 44.241 45.100 -0.543 0.000 0.891 501 G HN 0.334 nan 8.290 nan 0.000 0.544 502 A N -0.638 122.029 122.820 -0.255 0.000 2.320 502 A HA 0.845 5.165 4.320 -0.000 0.000 0.287 502 A C 0.649 178.195 177.584 -0.063 0.000 1.181 502 A CA 0.414 52.398 52.037 -0.089 0.000 0.831 502 A CB 0.523 19.498 19.000 -0.041 0.000 1.102 502 A HN 2.371 nan 8.150 nan 0.000 0.513 503 V N 0.258 120.159 119.914 -0.022 0.000 2.789 503 V HA 0.516 4.636 4.120 -0.000 0.000 0.311 503 V C -0.747 175.349 176.094 0.004 0.000 1.073 503 V CA -1.200 61.091 62.300 -0.016 0.000 0.921 503 V CB 1.901 33.711 31.823 -0.022 0.000 1.009 503 V HN 0.734 nan 8.190 nan 0.000 0.426 504 D N 2.347 122.748 120.400 0.002 0.000 2.389 504 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 504 D C -0.007 176.295 176.300 0.002 0.000 1.128 504 D CA 0.232 54.235 54.000 0.006 0.000 0.884 504 D CB 2.077 42.878 40.800 0.002 0.000 1.194 504 D HN 0.520 nan 8.370 nan 0.000 0.441 505 V N 5.242 125.160 119.914 0.006 0.000 2.530 505 V HA 0.143 4.263 4.120 -0.000 0.000 0.282 505 V C -1.651 174.437 176.094 -0.009 0.000 1.048 505 V CA -1.237 61.061 62.300 -0.004 0.000 0.997 505 V CB 0.980 32.802 31.823 -0.002 0.000 0.987 505 V HN 0.458 nan 8.190 nan 0.000 0.477 506 P HA 0.053 nan 4.420 nan 0.000 0.268 506 P C 0.712 177.994 177.300 -0.030 0.000 1.204 506 P CA 0.005 63.093 63.100 -0.020 0.000 0.768 506 P CB 0.923 32.608 31.700 -0.026 0.000 0.842 507 E N 2.524 122.714 120.200 -0.016 0.000 2.147 507 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 507 E C 1.649 178.183 176.600 -0.110 0.000 1.005 507 E CA 2.062 58.450 56.400 -0.020 0.000 0.810 507 E CB -0.066 29.659 29.700 0.041 0.000 0.736 507 E HN 0.565 nan 8.360 nan 0.000 0.460 508 S N 0.227 115.871 115.700 -0.094 0.000 2.399 508 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 508 S C 1.991 176.495 174.600 -0.161 0.000 1.022 508 S CA 1.117 59.237 58.200 -0.133 0.000 0.983 508 S CB -0.247 62.906 63.200 -0.079 0.000 0.803 508 S HN 0.108 nan 8.310 nan 0.000 0.480 509 R N 1.628 122.055 120.500 -0.120 0.000 2.073 509 R HA 0.250 4.590 4.340 -0.000 0.000 0.229 509 R C 2.007 178.219 176.300 -0.147 0.000 1.120 509 R CA 1.446 57.478 56.100 -0.113 0.000 0.967 509 R CB -1.273 28.980 30.300 -0.078 0.000 0.862 509 R HN 0.596 nan 8.270 nan 0.000 0.436 510 I N 0.444 120.920 120.570 -0.156 0.000 2.226 510 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 510 I C 2.302 178.211 176.117 -0.346 0.000 1.100 510 I CA 1.408 62.610 61.300 -0.163 0.000 1.374 510 I CB -0.415 37.543 38.000 -0.070 0.000 1.057 510 I HN 0.206 nan 8.210 nan 0.000 0.413 511 A N 0.206 122.626 122.820 -0.666 0.000 1.908 511 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 511 A C 2.240 179.523 177.584 -0.501 0.000 1.181 511 A CA 2.022 53.357 52.037 -1.170 0.000 0.627 511 A CB -0.648 17.632 19.000 -1.199 0.000 0.818 511 A HN 0.432 nan 8.150 nan 0.000 0.445 512 E N -0.346 119.670 120.200 -0.308 0.000 2.058 512 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 512 E C 1.963 178.482 176.600 -0.135 0.000 0.997 512 E CA 1.360 57.654 56.400 -0.175 0.000 0.801 512 E CB -0.244 29.377 29.700 -0.132 0.000 0.746 512 E HN 0.645 nan 8.360 nan 0.000 0.450 513 L N 0.031 121.176 121.223 -0.131 0.000 2.046 513 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 513 L C 2.523 179.346 176.870 -0.078 0.000 1.077 513 L CA 1.016 55.802 54.840 -0.091 0.000 0.747 513 L CB -0.465 41.551 42.059 -0.073 0.000 0.896 513 L HN 0.185 nan 8.230 nan 0.000 0.432 514 A N 0.175 122.955 122.820 -0.066 0.000 1.877 514 A HA -0.193 4.126 4.320 -0.000 0.000 0.216 514 A C 2.401 179.986 177.584 0.002 0.000 1.186 514 A CA 1.410 53.460 52.037 0.022 0.000 0.620 514 A CB -0.470 18.649 19.000 0.197 0.000 0.822 514 A HN 0.311 nan 8.150 nan 0.000 0.443 515 R N -0.522 119.971 120.500 -0.012 0.000 2.105 515 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 515 R C 2.433 178.709 176.300 -0.041 0.000 1.135 515 R CA 1.232 57.332 56.100 -0.000 0.000 0.967 515 R CB -0.502 29.791 30.300 -0.012 0.000 0.861 515 R HN 0.524 nan 8.270 nan 0.000 0.442 516 A N 1.201 123.983 122.820 -0.065 0.000 1.930 516 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 516 A C 2.148 179.670 177.584 -0.103 0.000 1.175 516 A CA 1.086 53.079 52.037 -0.072 0.000 0.627 516 A CB -0.374 18.584 19.000 -0.070 0.000 0.815 516 A HN 0.161 nan 8.150 nan 0.000 0.443 517 I N -0.354 120.126 120.570 -0.150 0.000 2.179 517 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 517 I C 2.263 178.205 176.117 -0.292 0.000 1.088 517 I CA 1.286 62.435 61.300 -0.253 0.000 1.357 517 I CB -0.256 37.517 38.000 -0.379 0.000 1.051 517 I HN 0.296 nan 8.210 nan 0.000 0.409 518 I N 0.413 120.837 120.570 -0.243 0.000 2.226 518 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 518 I C 2.433 178.510 176.117 -0.066 0.000 1.100 518 I CA 1.469 62.688 61.300 -0.135 0.000 1.374 518 I CB -0.412 37.592 38.000 0.005 0.000 1.057 518 I HN 0.244 nan 8.210 nan 0.000 0.413 519 E N 0.248 120.415 120.200 -0.055 0.000 2.058 519 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 519 E C 2.275 178.850 176.600 -0.041 0.000 0.997 519 E CA 1.712 58.091 56.400 -0.034 0.000 0.801 519 E CB -0.213 29.468 29.700 -0.032 0.000 0.746 519 E HN 0.380 nan 8.360 nan 0.000 0.450 520 S N 0.707 116.370 115.700 -0.062 0.000 2.370 520 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 520 S C 1.862 176.433 174.600 -0.049 0.000 1.033 520 S CA 1.082 59.247 58.200 -0.058 0.000 1.011 520 S CB -0.096 63.059 63.200 -0.075 0.000 0.852 520 S HN 0.158 nan 8.310 nan 0.000 0.457 521 R N 0.921 121.384 120.500 -0.062 0.000 2.275 521 R HA 0.221 4.561 4.340 -0.000 0.000 0.199 521 R C 0.905 177.203 176.300 -0.004 0.000 0.989 521 R CA 0.208 56.290 56.100 -0.030 0.000 1.016 521 R CB -0.223 30.061 30.300 -0.027 0.000 0.918 521 R HN 0.337 nan 8.270 nan 0.000 0.473 522 S N 0.000 115.696 115.700 -0.006 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.204 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517