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 3krd_1_G 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 0.000 174.734 174.700 0.057 0.000 1.109 301 T CA 0.000 62.124 62.100 0.040 0.000 1.349 301 T CB 0.000 68.890 68.868 0.037 0.000 0.612 302 T N 2.810 117.400 114.554 0.061 0.000 2.971 302 T HA 0.688 5.038 4.350 -0.001 0.000 0.304 302 T C -0.943 173.803 174.700 0.077 0.000 1.038 302 T CA -0.534 61.612 62.100 0.076 0.000 1.007 302 T CB 0.882 69.804 68.868 0.089 0.000 1.055 302 T HN 0.494 nan 8.240 nan 0.000 0.451 303 I N 3.097 123.719 120.570 0.086 0.000 2.498 303 I HA 0.677 4.847 4.170 -0.001 0.000 0.290 303 I C -0.319 175.862 176.117 0.107 0.000 1.032 303 I CA -1.268 60.088 61.300 0.094 0.000 1.073 303 I CB 2.075 40.134 38.000 0.098 0.000 1.251 303 I HN 0.445 nan 8.210 nan 0.000 0.426 304 V N 2.398 122.379 119.914 0.112 0.000 3.001 304 V HA 1.044 5.164 4.120 -0.001 0.000 0.314 304 V C -0.555 175.623 176.094 0.139 0.000 1.099 304 V CA -0.624 61.752 62.300 0.126 0.000 0.989 304 V CB 1.820 33.713 31.823 0.117 0.000 1.040 304 V HN 0.872 nan 8.190 nan 0.000 0.434 305 A N 3.381 126.295 122.820 0.157 0.000 2.517 305 A HA 0.934 5.253 4.320 -0.001 0.000 0.297 305 A C -1.259 176.439 177.584 0.190 0.000 1.050 305 A CA -0.475 51.663 52.037 0.168 0.000 0.694 305 A CB 1.627 20.724 19.000 0.161 0.000 1.277 305 A HN 2.271 nan 8.150 nan 0.000 0.400 306 L N -1.292 120.060 121.223 0.215 0.000 2.506 306 L HA 0.783 5.122 4.340 -0.001 0.000 0.257 306 L C -0.757 176.285 176.870 0.288 0.000 0.964 306 L CA -0.817 54.179 54.840 0.260 0.000 0.836 306 L CB 1.503 43.761 42.059 0.332 0.000 1.384 306 L HN 0.487 nan 8.230 nan 0.000 0.410 307 K N 1.361 121.933 120.400 0.286 0.000 2.205 307 K HA 0.607 4.927 4.320 -0.001 0.000 0.279 307 K C -1.307 175.489 176.600 0.326 0.000 1.027 307 K CA -0.302 56.120 56.287 0.224 0.000 0.932 307 K CB 0.954 33.538 32.500 0.140 0.000 1.032 307 K HN 0.730 nan 8.250 nan 0.000 0.466 308 Y N 0.389 120.789 120.300 0.167 0.000 2.633 308 Y HA 0.618 5.167 4.550 -0.001 0.000 0.339 308 Y C -2.844 173.110 175.900 0.090 0.000 1.045 308 Y CA -3.698 54.467 58.100 0.108 0.000 1.098 308 Y CB 0.522 39.029 38.460 0.079 0.000 1.296 308 Y HN 0.405 nan 8.280 nan 0.000 0.494 309 P HA 0.245 nan 4.420 nan 0.000 0.271 309 P C 0.561 177.868 177.300 0.013 0.000 1.233 309 P CA 1.549 64.683 63.100 0.058 0.000 0.764 309 P CB 0.894 32.657 31.700 0.106 0.000 0.825 310 G N 2.137 110.899 108.800 -0.064 0.000 2.179 310 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.260 310 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.260 310 G C 0.362 175.189 174.900 -0.121 0.000 0.977 310 G CA -0.215 44.885 45.100 0.001 0.000 0.641 310 G HN 0.956 nan 8.290 nan 0.000 0.533 311 G N -2.168 106.235 108.800 -0.661 0.000 2.550 311 G HA2 0.803 4.763 3.960 -0.001 0.000 0.293 311 G HA3 0.803 4.763 3.960 -0.001 0.000 0.293 311 G C -0.817 173.666 174.900 -0.695 0.000 1.402 311 G CA 0.508 45.176 45.100 -0.720 0.000 0.784 311 G HN 1.677 nan 8.290 nan 0.000 0.482 312 V N -2.724 117.122 119.914 -0.114 0.000 3.001 312 V HA 0.919 5.038 4.120 -0.001 0.000 0.314 312 V C -0.662 175.627 176.094 0.326 0.000 1.099 312 V CA -1.149 61.230 62.300 0.131 0.000 0.989 312 V CB 1.341 33.240 31.823 0.126 0.000 1.040 312 V HN 1.547 nan 8.190 nan 0.000 0.434 313 V N 4.004 124.106 119.914 0.313 0.000 2.760 313 V HA 0.791 4.910 4.120 -0.001 0.000 0.309 313 V C -0.842 175.365 176.094 0.189 0.000 1.077 313 V CA -0.569 61.880 62.300 0.247 0.000 0.910 313 V CB 1.914 33.869 31.823 0.219 0.000 1.008 313 V HN 1.184 nan 8.190 nan 0.000 0.424 314 M N 6.302 125.995 119.600 0.154 0.000 2.327 314 M HA 0.895 5.374 4.480 -0.001 0.000 0.298 314 M C -1.064 175.302 176.300 0.111 0.000 1.065 314 M CA -0.368 55.015 55.300 0.139 0.000 0.916 314 M CB 1.855 34.542 32.600 0.145 0.000 1.630 314 M HN 0.974 nan 8.290 nan 0.000 0.442 315 A N 2.962 125.845 122.820 0.104 0.000 2.475 315 A HA 0.960 5.280 4.320 -0.001 0.000 0.301 315 A C -0.858 176.774 177.584 0.081 0.000 1.059 315 A CA -0.460 51.628 52.037 0.085 0.000 0.710 315 A CB 1.875 20.925 19.000 0.084 0.000 1.288 315 A HN 0.963 nan 8.150 nan 0.000 0.408 316 G N 0.629 109.468 108.800 0.065 0.000 2.619 316 G HA2 0.596 4.555 3.960 -0.001 0.000 0.296 316 G HA3 0.596 4.555 3.960 -0.001 0.000 0.296 316 G C -0.923 174.008 174.900 0.050 0.000 1.334 316 G CA -0.259 44.876 45.100 0.059 0.000 0.934 316 G HN 0.880 nan 8.290 nan 0.000 0.476 317 D N -0.758 119.669 120.400 0.046 0.000 2.440 317 D HA 0.239 4.878 4.640 -0.001 0.000 0.269 317 D C 0.160 176.470 176.300 0.017 0.000 1.249 317 D CA -0.512 53.509 54.000 0.035 0.000 1.055 317 D CB 1.179 41.996 40.800 0.028 0.000 1.104 317 D HN 0.240 nan 8.370 nan 0.000 0.561 318 R N -0.925 119.576 120.500 0.003 0.000 2.535 318 R HA 0.171 4.511 4.340 -0.001 0.000 0.323 318 R C 0.597 176.890 176.300 -0.013 0.000 0.979 318 R CA -0.457 55.638 56.100 -0.009 0.000 1.120 318 R CB -0.034 30.255 30.300 -0.018 0.000 1.306 318 R HN 0.471 nan 8.270 nan 0.000 0.540 319 R N 0.922 121.416 120.500 -0.011 0.000 2.500 319 R HA 0.328 4.667 4.340 -0.001 0.000 0.275 319 R C -0.615 175.682 176.300 -0.005 0.000 1.051 319 R CA 0.052 56.144 56.100 -0.013 0.000 1.088 319 R CB 1.024 31.314 30.300 -0.017 0.000 1.063 319 R HN -0.037 nan 8.270 nan 0.000 0.511 320 S N 1.427 117.122 115.700 -0.008 0.000 2.547 320 S HA 0.517 4.986 4.470 -0.001 0.000 0.281 320 S C -1.301 173.295 174.600 -0.007 0.000 1.118 320 S CA -0.541 57.656 58.200 -0.004 0.000 0.947 320 S CB 1.545 64.743 63.200 -0.003 0.000 1.053 320 S HN 0.746 nan 8.310 nan 0.000 0.482 321 T N 1.527 116.078 114.554 -0.005 0.000 2.906 321 T HA 0.673 5.023 4.350 -0.001 0.000 0.295 321 T C -1.071 173.626 174.700 -0.006 0.000 1.075 321 T CA -0.773 61.324 62.100 -0.006 0.000 1.005 321 T CB 1.794 70.660 68.868 -0.004 0.000 1.136 321 T HN 0.459 nan 8.240 nan 0.000 0.498 322 Q N 0.662 120.458 119.800 -0.006 0.000 2.771 322 Q HA 0.550 4.889 4.340 -0.001 0.000 0.247 322 Q C 0.638 176.634 176.000 -0.005 0.000 0.986 322 Q CA 0.735 56.534 55.803 -0.006 0.000 0.713 322 Q CB 0.208 28.942 28.738 -0.007 0.000 1.241 322 Q HN 1.457 nan 8.270 nan 0.000 0.488 323 G N 3.172 111.969 108.800 -0.004 0.000 2.536 323 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.280 323 G HA3 -0.425 3.535 3.960 -0.001 0.000 0.280 323 G C 0.705 175.604 174.900 -0.003 0.000 1.152 323 G CA 0.363 45.461 45.100 -0.003 0.000 0.970 323 G HN 0.619 nan 8.290 nan 0.000 0.549 324 N N 0.472 119.170 118.700 -0.004 0.000 2.424 324 N HA 0.223 4.962 4.740 -0.001 0.000 0.178 324 N C 0.989 176.493 175.510 -0.009 0.000 1.060 324 N CA -0.031 53.016 53.050 -0.006 0.000 0.901 324 N CB -0.011 38.472 38.487 -0.006 0.000 0.979 324 N HN 0.449 nan 8.380 nan 0.000 0.451 325 M N 1.389 120.984 119.600 -0.008 0.000 2.217 325 M HA 0.209 4.688 4.480 -0.001 0.000 0.354 325 M C -0.258 176.035 176.300 -0.011 0.000 1.225 325 M CA 0.024 55.318 55.300 -0.010 0.000 1.137 325 M CB 1.437 34.032 32.600 -0.009 0.000 1.576 325 M HN -0.063 nan 8.290 nan 0.000 0.461 326 I N 2.382 122.943 120.570 -0.014 0.000 2.396 326 I HA 0.015 4.184 4.170 -0.001 0.000 0.289 326 I C 1.014 177.123 176.117 -0.014 0.000 1.056 326 I CA 0.114 61.404 61.300 -0.016 0.000 1.365 326 I CB 1.012 39.000 38.000 -0.021 0.000 1.407 326 I HN 0.846 nan 8.210 nan 0.000 0.509 327 S N 3.333 119.026 115.700 -0.012 0.000 2.540 327 S HA 0.346 4.815 4.470 -0.001 0.000 0.222 327 S C 0.495 175.089 174.600 -0.010 0.000 1.008 327 S CA -0.186 58.008 58.200 -0.010 0.000 0.939 327 S CB 0.727 63.922 63.200 -0.008 0.000 0.865 327 S HN 0.719 nan 8.310 nan 0.000 0.499 328 G N 0.277 109.070 108.800 -0.012 0.000 2.733 328 G HA2 0.592 4.551 3.960 -0.001 0.000 0.297 328 G HA3 0.592 4.551 3.960 -0.001 0.000 0.297 328 G C -0.314 174.575 174.900 -0.018 0.000 1.422 328 G CA -0.907 44.186 45.100 -0.012 0.000 0.942 328 G HN 0.099 nan 8.290 nan 0.000 0.510 329 R N 0.038 120.524 120.500 -0.022 0.000 2.487 329 R HA 0.168 4.507 4.340 -0.001 0.000 0.272 329 R C -0.009 176.271 176.300 -0.034 0.000 0.928 329 R CA 0.295 56.376 56.100 -0.033 0.000 1.077 329 R CB 1.096 31.372 30.300 -0.040 0.000 1.265 329 R HN 0.646 nan 8.270 nan 0.000 0.537 330 D N 0.091 120.478 120.400 -0.023 0.000 2.636 330 D HA 0.047 4.687 4.640 -0.001 0.000 0.270 330 D C 0.090 176.381 176.300 -0.015 0.000 1.430 330 D CA -0.194 53.794 54.000 -0.019 0.000 0.796 330 D CB 0.194 40.985 40.800 -0.015 0.000 1.117 330 D HN -0.238 nan 8.370 nan 0.000 0.480 331 V N 1.282 121.188 119.914 -0.013 0.000 2.788 331 V HA 0.046 4.165 4.120 -0.001 0.000 0.307 331 V C 0.902 176.977 176.094 -0.031 0.000 1.069 331 V CA 0.121 62.414 62.300 -0.012 0.000 1.173 331 V CB 0.409 32.231 31.823 -0.001 0.000 0.925 331 V HN 0.096 nan 8.190 nan 0.000 0.492 332 R N 3.935 124.398 120.500 -0.062 0.000 2.229 332 R HA 0.369 4.708 4.340 -0.001 0.000 0.332 332 R C 0.264 176.437 176.300 -0.212 0.000 0.989 332 R CA -0.466 55.548 56.100 -0.143 0.000 0.842 332 R CB 1.142 31.326 30.300 -0.193 0.000 1.119 332 R HN 0.658 nan 8.270 nan 0.000 0.456 333 K N 0.989 121.299 120.400 -0.151 0.000 2.355 333 K HA 0.154 4.473 4.320 -0.001 0.000 0.198 333 K C 0.007 176.560 176.600 -0.078 0.000 1.039 333 K CA 0.162 56.405 56.287 -0.074 0.000 1.075 333 K CB 1.082 33.594 32.500 0.020 0.000 0.870 333 K HN 0.184 nan 8.250 nan 0.000 0.540 334 V N 2.153 121.956 119.914 -0.186 0.000 2.384 334 V HA 0.310 4.429 4.120 -0.001 0.000 0.287 334 V C -1.009 174.991 176.094 -0.156 0.000 1.020 334 V CA -0.835 61.434 62.300 -0.052 0.000 0.850 334 V CB 0.362 32.193 31.823 0.012 0.000 0.987 334 V HN 0.063 nan 8.190 nan 0.000 0.436 335 Y N 3.699 124.048 120.300 0.081 0.000 2.468 335 Y HA 0.595 5.144 4.550 -0.001 0.000 0.342 335 Y C 0.307 176.259 175.900 0.085 0.000 1.021 335 Y CA -0.965 57.182 58.100 0.078 0.000 1.079 335 Y CB 1.871 40.381 38.460 0.083 0.000 1.226 335 Y HN 0.431 nan 8.280 nan 0.000 0.460 336 I N 2.764 123.471 120.570 0.229 0.000 2.322 336 I HA 0.050 4.219 4.170 -0.001 0.000 0.292 336 I C 0.501 176.708 176.117 0.150 0.000 1.060 336 I CA 0.224 61.615 61.300 0.151 0.000 1.309 336 I CB 1.093 39.146 38.000 0.088 0.000 1.415 336 I HN 0.864 nan 8.210 nan 0.000 0.492 337 T N 3.859 118.500 114.554 0.145 0.000 2.894 337 T HA -0.017 4.332 4.350 -0.001 0.000 0.258 337 T C 0.217 174.933 174.700 0.027 0.000 1.043 337 T CA 0.731 62.886 62.100 0.091 0.000 1.141 337 T CB -0.099 68.844 68.868 0.125 0.000 0.873 337 T HN 0.816 nan 8.240 nan 0.000 0.449 338 D N -0.683 119.746 120.400 0.047 0.000 2.825 338 D HA 0.195 4.834 4.640 -0.001 0.000 0.327 338 D C -0.231 176.074 176.300 0.008 0.000 1.277 338 D CA -0.671 53.346 54.000 0.029 0.000 0.950 338 D CB 0.029 40.853 40.800 0.040 0.000 1.438 338 D HN -0.273 nan 8.370 nan 0.000 0.526 339 D N -1.307 119.069 120.400 -0.040 0.000 2.265 339 D HA -0.127 4.512 4.640 -0.001 0.000 0.208 339 D C 0.216 176.225 176.300 -0.486 0.000 0.977 339 D CA 1.417 55.261 54.000 -0.261 0.000 0.871 339 D CB 0.108 40.706 40.800 -0.336 0.000 0.925 339 D HN 0.358 nan 8.370 nan 0.000 0.485 340 Y N -0.485 119.869 120.300 0.090 0.000 2.719 340 Y HA 0.224 4.773 4.550 -0.001 0.000 0.251 340 Y C -0.005 175.992 175.900 0.161 0.000 1.159 340 Y CA -0.239 57.934 58.100 0.121 0.000 1.166 340 Y CB 0.941 39.489 38.460 0.146 0.000 1.219 340 Y HN -0.300 nan 8.280 nan 0.000 0.551 341 T N 0.380 115.076 114.554 0.237 0.000 2.933 341 T HA 0.840 5.189 4.350 -0.001 0.000 0.305 341 T C -0.845 173.983 174.700 0.212 0.000 1.092 341 T CA -0.779 61.478 62.100 0.261 0.000 1.008 341 T CB 2.000 71.033 68.868 0.276 0.000 1.102 341 T HN 0.078 nan 8.240 nan 0.000 0.469 342 A N 1.671 124.631 122.820 0.234 0.000 2.435 342 A HA 0.889 5.208 4.320 -0.001 0.000 0.304 342 A C -0.477 177.250 177.584 0.240 0.000 1.064 342 A CA -0.778 51.389 52.037 0.217 0.000 0.727 342 A CB 1.665 20.773 19.000 0.181 0.000 1.284 342 A HN 0.690 nan 8.150 nan 0.000 0.415 343 T N 0.657 115.361 114.554 0.250 0.000 2.861 343 T HA 0.703 5.052 4.350 -0.001 0.000 0.287 343 T C -0.009 174.836 174.700 0.241 0.000 1.003 343 T CA -0.130 62.103 62.100 0.223 0.000 0.977 343 T CB 1.844 70.831 68.868 0.199 0.000 0.996 343 T HN 1.218 nan 8.240 nan 0.000 0.448 344 G N 2.125 111.036 108.800 0.185 0.000 2.609 344 G HA2 0.725 4.685 3.960 -0.001 0.000 0.308 344 G HA3 0.725 4.685 3.960 -0.001 0.000 0.308 344 G C -1.028 173.959 174.900 0.146 0.000 1.369 344 G CA -0.601 44.604 45.100 0.175 0.000 0.958 344 G HN 0.727 nan 8.290 nan 0.000 0.499 345 I N 1.362 122.025 120.570 0.154 0.000 2.545 345 I HA 0.668 4.837 4.170 -0.001 0.000 0.292 345 I C 0.274 176.438 176.117 0.079 0.000 1.040 345 I CA -1.011 60.353 61.300 0.107 0.000 1.068 345 I CB 2.268 40.330 38.000 0.102 0.000 1.251 345 I HN 0.583 nan 8.210 nan 0.000 0.424 346 A N 3.676 126.528 122.820 0.054 0.000 2.350 346 A HA 1.016 5.335 4.320 -0.001 0.000 0.318 346 A C 0.199 177.786 177.584 0.005 0.000 1.132 346 A CA 0.039 52.098 52.037 0.037 0.000 0.811 346 A CB 1.425 20.454 19.000 0.049 0.000 1.313 346 A HN 1.205 nan 8.150 nan 0.000 0.454 347 G N -0.835 107.964 108.800 -0.002 0.000 2.418 347 G HA2 0.065 4.024 3.960 -0.001 0.000 0.206 347 G HA3 0.065 4.024 3.960 -0.001 0.000 0.206 347 G C -0.069 174.807 174.900 -0.040 0.000 1.202 347 G CA -0.179 44.907 45.100 -0.024 0.000 1.061 347 G HN 1.412 nan 8.290 nan 0.000 0.563 348 T N 2.135 116.648 114.554 -0.069 0.000 2.761 348 T HA 0.454 4.804 4.350 -0.001 0.000 0.287 348 T C 1.832 176.482 174.700 -0.084 0.000 0.931 348 T CA 1.150 63.206 62.100 -0.073 0.000 1.164 348 T CB 0.957 69.772 68.868 -0.088 0.000 0.876 348 T HN 1.700 nan 8.240 nan 0.000 0.534 349 A N 4.441 127.233 122.820 -0.047 0.000 1.903 349 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 349 A C 2.589 180.146 177.584 -0.045 0.000 1.191 349 A CA 2.139 54.158 52.037 -0.030 0.000 0.638 349 A CB -1.177 17.817 19.000 -0.008 0.000 0.823 349 A HN 0.940 nan 8.150 nan 0.000 0.451 350 A N -0.845 121.942 122.820 -0.054 0.000 1.892 350 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 350 A C 2.268 179.789 177.584 -0.105 0.000 1.188 350 A CA 2.179 54.182 52.037 -0.057 0.000 0.631 350 A CB -1.082 17.887 19.000 -0.051 0.000 0.822 350 A HN 0.552 nan 8.150 nan 0.000 0.447 351 V N -0.259 119.546 119.914 -0.181 0.000 2.358 351 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 351 V C 3.033 178.849 176.094 -0.464 0.000 1.047 351 V CA 1.768 63.852 62.300 -0.359 0.000 1.035 351 V CB -1.381 30.164 31.823 -0.464 0.000 0.658 351 V HN 0.630 nan 8.190 nan 0.000 0.452 352 A N 0.115 122.756 122.820 -0.300 0.000 1.883 352 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 352 A C 2.418 179.974 177.584 -0.047 0.000 1.186 352 A CA 2.312 54.249 52.037 -0.168 0.000 0.624 352 A CB -0.788 18.183 19.000 -0.047 0.000 0.822 352 A HN 0.332 nan 8.150 nan 0.000 0.444 353 V N 0.162 120.063 119.914 -0.022 0.000 2.295 353 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 353 V C 2.575 178.647 176.094 -0.038 0.000 1.049 353 V CA 2.314 64.613 62.300 -0.001 0.000 1.024 353 V CB -0.757 31.092 31.823 0.045 0.000 0.648 353 V HN 0.802 nan 8.190 nan 0.000 0.447 354 E N -0.285 119.906 120.200 -0.014 0.000 2.085 354 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 354 E C 2.207 178.907 176.600 0.166 0.000 0.994 354 E CA 1.608 58.035 56.400 0.045 0.000 0.801 354 E CB -0.160 29.563 29.700 0.039 0.000 0.743 354 E HN 0.480 nan 8.360 nan 0.000 0.453 355 F N 1.049 120.948 119.950 -0.086 0.000 2.069 355 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 355 F C 2.608 178.345 175.800 -0.105 0.000 1.113 355 F CA 1.118 59.058 58.000 -0.100 0.000 1.214 355 F CB -1.399 37.523 39.000 -0.129 0.000 0.978 355 F HN 0.131 nan 8.300 nan 0.000 0.474 356 A N -0.312 122.523 122.820 0.025 0.000 1.908 356 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 356 A C 2.391 179.878 177.584 -0.163 0.000 1.181 356 A CA 2.032 53.964 52.037 -0.176 0.000 0.627 356 A CB -0.841 17.741 19.000 -0.696 0.000 0.818 356 A HN 0.334 nan 8.150 nan 0.000 0.445 357 R N -1.140 119.261 120.500 -0.166 0.000 2.062 357 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 357 R C 2.072 178.356 176.300 -0.028 0.000 1.136 357 R CA 1.593 57.633 56.100 -0.098 0.000 0.948 357 R CB -0.433 29.826 30.300 -0.068 0.000 0.845 357 R HN 0.416 nan 8.270 nan 0.000 0.430 358 L N 0.012 121.240 121.223 0.009 0.000 2.017 358 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 358 L C 1.992 178.876 176.870 0.024 0.000 1.073 358 L CA 1.769 56.615 54.840 0.010 0.000 0.745 358 L CB -0.964 41.108 42.059 0.021 0.000 0.894 358 L HN 0.243 nan 8.230 nan 0.000 0.432 359 Y N 0.344 120.576 120.300 -0.113 0.000 2.081 359 Y HA -0.307 4.243 4.550 -0.001 0.000 0.280 359 Y C 2.422 178.279 175.900 -0.072 0.000 1.163 359 Y CA 1.873 59.900 58.100 -0.123 0.000 1.135 359 Y CB -0.885 37.483 38.460 -0.153 0.000 0.970 359 Y HN 0.262 nan 8.280 nan 0.000 0.498 360 A N -0.820 121.939 122.820 -0.103 0.000 1.908 360 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 360 A C 2.442 179.960 177.584 -0.111 0.000 1.181 360 A CA 2.080 54.026 52.037 -0.153 0.000 0.627 360 A CB -1.359 17.610 19.000 -0.053 0.000 0.818 360 A HN 0.342 nan 8.150 nan 0.000 0.445 361 V N 0.055 119.931 119.914 -0.064 0.000 2.295 361 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 361 V C 2.571 178.652 176.094 -0.022 0.000 1.049 361 V CA 2.440 64.720 62.300 -0.033 0.000 1.024 361 V CB -0.731 31.070 31.823 -0.037 0.000 0.648 361 V HN 0.828 nan 8.190 nan 0.000 0.447 362 E N -0.301 119.865 120.200 -0.057 0.000 2.085 362 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 362 E C 2.145 178.746 176.600 0.002 0.000 0.994 362 E CA 1.466 57.854 56.400 -0.021 0.000 0.801 362 E CB -0.116 29.560 29.700 -0.040 0.000 0.743 362 E HN 0.381 nan 8.360 nan 0.000 0.453 363 L N 1.341 122.474 121.223 -0.150 0.000 2.017 363 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 363 L C 2.409 179.287 176.870 0.014 0.000 1.073 363 L CA 2.075 56.833 54.840 -0.137 0.000 0.745 363 L CB -0.755 41.120 42.059 -0.307 0.000 0.894 363 L HN 0.256 nan 8.230 nan 0.000 0.432 364 E N -1.839 118.369 120.200 0.014 0.000 2.152 364 E HA -0.269 4.080 4.350 -0.001 0.000 0.192 364 E C 2.172 178.828 176.600 0.092 0.000 0.983 364 E CA 0.770 57.200 56.400 0.050 0.000 0.818 364 E CB 0.006 29.725 29.700 0.032 0.000 0.758 364 E HN 0.570 nan 8.360 nan 0.000 0.467 365 H N -0.818 118.260 119.070 0.013 0.000 2.353 365 H HA -0.196 4.360 4.556 -0.001 0.000 0.300 365 H C 1.729 177.073 175.328 0.027 0.000 1.090 365 H CA 2.186 58.242 56.048 0.014 0.000 1.327 365 H CB -0.334 29.436 29.762 0.013 0.000 1.383 365 H HN 0.290 nan 8.280 nan 0.000 0.508 366 Y N 1.036 121.331 120.300 -0.008 0.000 2.145 366 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 366 Y C 2.697 178.550 175.900 -0.079 0.000 1.145 366 Y CA 2.080 60.142 58.100 -0.063 0.000 1.148 366 Y CB -0.221 38.225 38.460 -0.023 0.000 0.981 366 Y HN 0.371 nan 8.280 nan 0.000 0.507 367 E N 0.127 120.404 120.200 0.127 0.000 2.070 367 E HA -0.293 4.056 4.350 -0.001 0.000 0.197 367 E C 2.074 178.638 176.600 -0.060 0.000 1.004 367 E CA 1.839 58.277 56.400 0.063 0.000 0.805 367 E CB -0.072 29.680 29.700 0.086 0.000 0.744 367 E HN 0.440 nan 8.360 nan 0.000 0.451 368 K N -0.149 120.201 120.400 -0.083 0.000 2.057 368 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 368 K C 2.092 178.586 176.600 -0.175 0.000 1.050 368 K CA 0.807 57.031 56.287 -0.105 0.000 0.935 368 K CB -0.089 32.360 32.500 -0.086 0.000 0.715 368 K HN 0.074 nan 8.250 nan 0.000 0.439 369 L N 1.234 122.286 121.223 -0.286 0.000 2.027 369 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 369 L C 1.648 178.335 176.870 -0.306 0.000 1.074 369 L CA 1.880 56.523 54.840 -0.329 0.000 0.745 369 L CB -0.263 41.518 42.059 -0.465 0.000 0.898 369 L HN 0.133 nan 8.230 nan 0.000 0.433 370 E N -1.178 118.781 120.200 -0.403 0.000 2.474 370 E HA 0.210 4.560 4.350 -0.001 0.000 0.195 370 E C 1.570 178.068 176.600 -0.170 0.000 1.039 370 E CA 0.679 56.873 56.400 -0.344 0.000 0.881 370 E CB 0.140 29.475 29.700 -0.609 0.000 0.970 370 E HN 0.433 nan 8.360 nan 0.000 0.486 371 G N 1.059 109.785 108.800 -0.124 0.000 2.189 371 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 371 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 371 G C 0.288 175.186 174.900 -0.002 0.000 0.975 371 G CA 0.740 45.809 45.100 -0.051 0.000 0.644 371 G HN 0.317 nan 8.290 nan 0.000 0.537 372 V N 1.063 120.990 119.914 0.021 0.000 3.049 372 V HA 0.826 4.945 4.120 -0.001 0.000 0.309 372 V C -2.273 173.923 176.094 0.170 0.000 1.148 372 V CA -1.529 60.824 62.300 0.088 0.000 0.990 372 V CB 2.627 34.498 31.823 0.081 0.000 1.039 372 V HN 0.070 nan 8.190 nan 0.000 0.430 373 P HA 0.286 nan 4.420 nan 0.000 0.276 373 P C -0.839 176.546 177.300 0.143 0.000 1.252 373 P CA -0.480 62.734 63.100 0.190 0.000 0.802 373 P CB 0.812 32.609 31.700 0.163 0.000 1.035 374 L N 1.662 122.887 121.223 0.003 0.000 2.456 374 L HA 0.133 4.473 4.340 -0.001 0.000 0.272 374 L C 1.191 178.008 176.870 -0.090 0.000 1.189 374 L CA 0.704 55.401 54.840 -0.239 0.000 0.846 374 L CB -0.339 41.467 42.059 -0.421 0.000 1.111 374 L HN 0.546 nan 8.230 nan 0.000 0.475 375 T N 0.582 115.069 114.554 -0.112 0.000 2.795 375 T HA -0.036 4.313 4.350 -0.001 0.000 0.314 375 T C 1.102 175.803 174.700 0.002 0.000 1.069 375 T CA 0.031 62.107 62.100 -0.041 0.000 1.071 375 T CB 0.048 68.871 68.868 -0.074 0.000 0.988 375 T HN 0.438 nan 8.240 nan 0.000 0.543 376 F N 1.302 121.223 119.950 -0.048 0.000 2.216 376 F HA 0.111 4.637 4.527 -0.001 0.000 0.300 376 F C 2.497 178.237 175.800 -0.100 0.000 1.085 376 F CA 1.160 59.132 58.000 -0.046 0.000 1.326 376 F CB -0.967 38.015 39.000 -0.030 0.000 1.027 376 F HN 0.752 nan 8.300 nan 0.000 0.497 377 A N 0.029 122.754 122.820 -0.158 0.000 1.898 377 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 377 A C 2.518 179.901 177.584 -0.335 0.000 1.181 377 A CA 1.425 53.288 52.037 -0.290 0.000 0.620 377 A CB -1.707 17.208 19.000 -0.142 0.000 0.819 377 A HN 0.450 nan 8.150 nan 0.000 0.442 378 G N -0.091 108.560 108.800 -0.248 0.000 2.418 378 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 378 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 378 G C 1.656 176.400 174.900 -0.260 0.000 1.158 378 G CA 1.112 46.061 45.100 -0.251 0.000 0.771 378 G HN 0.580 nan 8.290 nan 0.000 0.545 379 K N -0.103 120.132 120.400 -0.274 0.000 2.057 379 K HA 0.027 4.347 4.320 -0.001 0.000 0.207 379 K C 2.413 178.915 176.600 -0.163 0.000 1.049 379 K CA 0.930 57.106 56.287 -0.184 0.000 0.931 379 K CB -0.229 32.165 32.500 -0.177 0.000 0.714 379 K HN 0.332 nan 8.250 nan 0.000 0.440 380 I N 1.332 121.648 120.570 -0.423 0.000 2.142 380 I HA -0.301 3.869 4.170 -0.001 0.000 0.240 380 I C 2.284 178.191 176.117 -0.349 0.000 1.078 380 I CA 1.124 62.160 61.300 -0.440 0.000 1.343 380 I CB -0.380 37.100 38.000 -0.866 0.000 1.046 380 I HN 0.203 nan 8.210 nan 0.000 0.405 381 N N 0.994 119.461 118.700 -0.389 0.000 2.104 381 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 381 N C 1.960 177.408 175.510 -0.103 0.000 1.024 381 N CA 1.465 54.380 53.050 -0.224 0.000 0.853 381 N CB -0.024 38.365 38.487 -0.163 0.000 1.008 381 N HN 0.073 nan 8.380 nan 0.000 0.424 382 R N -0.087 120.361 120.500 -0.086 0.000 2.096 382 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 382 R C 1.923 178.185 176.300 -0.063 0.000 1.127 382 R CA 0.598 56.683 56.100 -0.026 0.000 0.968 382 R CB -1.069 29.249 30.300 0.031 0.000 0.861 382 R HN 0.327 nan 8.270 nan 0.000 0.440 383 L N 0.713 121.848 121.223 -0.147 0.000 2.109 383 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 383 L C 2.169 178.786 176.870 -0.421 0.000 1.086 383 L CA 1.767 56.272 54.840 -0.559 0.000 0.760 383 L CB -0.752 40.730 42.059 -0.962 0.000 0.910 383 L HN 0.105 nan 8.230 nan 0.000 0.437 384 A N -0.227 122.551 122.820 -0.070 0.000 1.902 384 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 384 A C 2.278 179.880 177.584 0.030 0.000 1.181 384 A CA 2.047 54.182 52.037 0.164 0.000 0.623 384 A CB -0.839 18.386 19.000 0.374 0.000 0.818 384 A HN 0.477 nan 8.150 nan 0.000 0.443 385 I N -1.059 119.500 120.570 -0.019 0.000 2.226 385 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 385 I C 2.725 178.783 176.117 -0.100 0.000 1.100 385 I CA 1.810 63.091 61.300 -0.031 0.000 1.374 385 I CB -0.227 37.756 38.000 -0.029 0.000 1.057 385 I HN 0.444 nan 8.210 nan 0.000 0.413 386 M N 0.179 119.648 119.600 -0.218 0.000 2.117 386 M HA -0.191 4.288 4.480 -0.001 0.000 0.262 386 M C 2.282 178.352 176.300 -0.383 0.000 1.065 386 M CA 1.699 56.772 55.300 -0.378 0.000 1.114 386 M CB 0.054 32.278 32.600 -0.626 0.000 1.361 386 M HN 0.037 nan 8.290 nan 0.000 0.408 387 V N 0.213 119.939 119.914 -0.314 0.000 2.307 387 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 387 V C 2.370 178.490 176.094 0.043 0.000 1.045 387 V CA 2.127 64.385 62.300 -0.070 0.000 1.024 387 V CB -0.865 30.947 31.823 -0.019 0.000 0.651 387 V HN 0.510 nan 8.190 nan 0.000 0.449 388 R N 1.437 121.952 120.500 0.026 0.000 2.091 388 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 388 R C 2.200 178.524 176.300 0.041 0.000 1.136 388 R CA 2.068 58.197 56.100 0.047 0.000 0.959 388 R CB -1.320 29.007 30.300 0.046 0.000 0.856 388 R HN 0.438 nan 8.270 nan 0.000 0.437 389 G N -0.534 108.277 108.800 0.018 0.000 2.479 389 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.220 389 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.220 389 G C 1.287 176.227 174.900 0.067 0.000 1.115 389 G CA 0.959 46.075 45.100 0.028 0.000 0.757 389 G HN 0.474 nan 8.290 nan 0.000 0.560 390 N N -0.445 118.326 118.700 0.117 0.000 2.336 390 N HA 0.091 4.830 4.740 -0.001 0.000 0.189 390 N C 1.792 177.357 175.510 0.093 0.000 1.113 390 N CA -0.230 52.911 53.050 0.152 0.000 0.858 390 N CB -0.035 38.650 38.487 0.329 0.000 0.970 390 N HN 0.149 nan 8.380 nan 0.000 0.471 391 L N 0.773 122.040 121.223 0.073 0.000 1.990 391 L HA -0.105 4.235 4.340 -0.001 0.000 0.213 391 L C 2.038 178.929 176.870 0.036 0.000 1.072 391 L CA 2.132 57.003 54.840 0.052 0.000 0.755 391 L CB -1.191 40.894 42.059 0.044 0.000 0.889 391 L HN 0.215 nan 8.230 nan 0.000 0.432 392 A N -0.842 121.997 122.820 0.031 0.000 1.902 392 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 392 A C 2.430 180.024 177.584 0.017 0.000 1.181 392 A CA 1.991 54.041 52.037 0.021 0.000 0.623 392 A CB -1.179 17.832 19.000 0.019 0.000 0.818 392 A HN 0.598 nan 8.150 nan 0.000 0.443 393 A N -0.195 122.638 122.820 0.020 0.000 1.933 393 A HA 0.167 4.486 4.320 -0.001 0.000 0.218 393 A C 2.476 180.060 177.584 0.000 0.000 1.175 393 A CA 1.993 54.035 52.037 0.009 0.000 0.628 393 A CB -0.942 18.064 19.000 0.010 0.000 0.814 393 A HN 1.065 nan 8.150 nan 0.000 0.444 394 A N -0.534 122.292 122.820 0.009 0.000 1.933 394 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 394 A C 2.208 179.794 177.584 0.003 0.000 1.175 394 A CA 1.779 53.818 52.037 0.003 0.000 0.628 394 A CB -0.538 18.475 19.000 0.021 0.000 0.814 394 A HN 0.529 nan 8.150 nan 0.000 0.444 395 M N -0.974 118.631 119.600 0.008 0.000 2.358 395 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 395 M C 1.496 177.797 176.300 0.002 0.000 1.064 395 M CA 1.149 56.453 55.300 0.006 0.000 1.093 395 M CB -0.133 32.472 32.600 0.009 0.000 1.401 395 M HN 0.454 nan 8.290 nan 0.000 0.440 396 Q N -0.499 119.301 119.800 -0.001 0.000 2.222 396 Q HA 0.200 4.539 4.340 -0.001 0.000 0.206 396 Q C 0.747 176.742 176.000 -0.009 0.000 0.877 396 Q CA 0.230 56.031 55.803 -0.004 0.000 0.958 396 Q CB 0.690 29.426 28.738 -0.003 0.000 1.075 396 Q HN 0.668 nan 8.270 nan 0.000 0.483 397 G N 0.646 109.440 108.800 -0.011 0.000 2.144 397 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 397 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 397 G C 0.218 175.100 174.900 -0.029 0.000 0.988 397 G CA -0.358 44.732 45.100 -0.017 0.000 0.659 397 G HN 0.368 nan 8.290 nan 0.000 0.522 398 L N 0.483 121.685 121.223 -0.035 0.000 3.154 398 L HA 0.453 4.792 4.340 -0.001 0.000 0.266 398 L C 0.582 177.403 176.870 -0.083 0.000 1.300 398 L CA -0.649 54.155 54.840 -0.061 0.000 1.028 398 L CB 0.528 42.553 42.059 -0.056 0.000 1.412 398 L HN 0.239 nan 8.230 nan 0.000 0.564 399 L N 1.684 122.870 121.223 -0.061 0.000 2.331 399 L HA 0.622 4.961 4.340 -0.001 0.000 0.278 399 L C 0.092 176.906 176.870 -0.094 0.000 1.106 399 L CA 0.148 54.953 54.840 -0.057 0.000 0.824 399 L CB 1.031 43.079 42.059 -0.017 0.000 1.142 399 L HN 0.150 nan 8.230 nan 0.000 0.443 400 A N 6.685 129.430 122.820 -0.124 0.000 2.353 400 A HA 0.674 4.994 4.320 -0.001 0.000 0.299 400 A C -1.273 176.311 177.584 -0.001 0.000 1.089 400 A CA -0.539 51.410 52.037 -0.147 0.000 0.736 400 A CB 0.752 19.491 19.000 -0.435 0.000 1.195 400 A HN 0.703 nan 8.150 nan 0.000 0.447 401 L N 4.892 126.135 121.223 0.033 0.000 2.296 401 L HA 0.537 4.876 4.340 -0.001 0.000 0.286 401 L C -2.176 174.741 176.870 0.079 0.000 1.023 401 L CA -1.846 53.045 54.840 0.084 0.000 0.812 401 L CB 2.489 44.603 42.059 0.092 0.000 1.223 401 L HN 0.538 nan 8.230 nan 0.000 0.421 402 P HA 0.400 nan 4.420 nan 0.000 0.285 402 P C -1.500 175.873 177.300 0.122 0.000 1.280 402 P CA -0.724 62.375 63.100 -0.002 0.000 0.862 402 P CB 2.718 34.274 31.700 -0.240 0.000 1.153 403 L N 1.651 122.961 121.223 0.144 0.000 2.409 403 L HA 0.540 4.880 4.340 -0.001 0.000 0.272 403 L C -1.454 175.550 176.870 0.224 0.000 0.980 403 L CA -0.936 54.045 54.840 0.235 0.000 0.826 403 L CB 1.398 43.566 42.059 0.182 0.000 1.268 403 L HN 0.177 nan 8.230 nan 0.000 0.407 404 L N 4.915 126.328 121.223 0.316 0.000 2.322 404 L HA 0.954 5.293 4.340 -0.001 0.000 0.281 404 L C -0.738 176.308 176.870 0.293 0.000 1.014 404 L CA -0.093 54.925 54.840 0.296 0.000 0.815 404 L CB 1.549 43.826 42.059 0.362 0.000 1.247 404 L HN 0.792 nan 8.230 nan 0.000 0.421 405 A N 3.096 126.083 122.820 0.278 0.000 2.393 405 A HA 0.974 5.293 4.320 -0.001 0.000 0.306 405 A C -0.414 177.333 177.584 0.272 0.000 1.050 405 A CA 0.150 52.335 52.037 0.248 0.000 0.724 405 A CB 1.503 20.623 19.000 0.201 0.000 1.248 405 A HN 1.024 nan 8.150 nan 0.000 0.424 406 G N -0.644 108.280 108.800 0.206 0.000 2.600 406 G HA2 0.523 4.482 3.960 -0.001 0.000 0.293 406 G HA3 0.523 4.482 3.960 -0.001 0.000 0.293 406 G C -2.169 172.758 174.900 0.046 0.000 1.408 406 G CA -0.430 44.785 45.100 0.190 0.000 0.782 406 G HN 1.066 nan 8.290 nan 0.000 0.482 407 Y N 0.923 121.206 120.300 -0.028 0.000 2.331 407 Y HA 0.537 5.087 4.550 -0.001 0.000 0.334 407 Y C -0.946 174.821 175.900 -0.221 0.000 0.960 407 Y CA -0.897 57.141 58.100 -0.103 0.000 1.130 407 Y CB 2.095 40.592 38.460 0.061 0.000 1.164 407 Y HN 0.449 nan 8.280 nan 0.000 0.458 408 D N 6.614 126.654 120.400 -0.602 0.000 2.365 408 D HA 0.099 4.738 4.640 -0.001 0.000 0.237 408 D C 1.139 177.178 176.300 -0.435 0.000 1.190 408 D CA -0.163 53.571 54.000 -0.443 0.000 0.867 408 D CB 0.487 41.004 40.800 -0.472 0.000 1.050 408 D HN 0.716 nan 8.370 nan 0.000 0.491 409 I N 0.988 121.348 120.570 -0.350 0.000 2.756 409 I HA -0.077 4.092 4.170 -0.001 0.000 0.262 409 I C 0.526 176.355 176.117 -0.479 0.000 1.225 409 I CA 0.834 61.881 61.300 -0.421 0.000 1.472 409 I CB -0.328 37.295 38.000 -0.629 0.000 1.094 409 I HN 0.249 nan 8.210 nan 0.000 0.454 410 H N 1.469 120.455 119.070 -0.139 0.000 2.537 410 H HA 0.578 5.133 4.556 -0.001 0.000 0.295 410 H C 0.856 176.121 175.328 -0.106 0.000 1.054 410 H CA 0.039 56.032 56.048 -0.092 0.000 1.156 410 H CB 0.085 29.815 29.762 -0.054 0.000 1.468 410 H HN 0.429 nan 8.280 nan 0.000 0.551 411 A N 0.489 123.243 122.820 -0.109 0.000 2.304 411 A HA 0.302 4.622 4.320 -0.001 0.000 0.271 411 A C 1.518 179.043 177.584 -0.098 0.000 1.091 411 A CA 0.032 51.994 52.037 -0.125 0.000 0.812 411 A CB 0.499 19.353 19.000 -0.242 0.000 1.056 411 A HN 0.461 nan 8.150 nan 0.000 0.489 412 S N 0.628 116.285 115.700 -0.072 0.000 2.336 412 S HA -0.125 4.344 4.470 -0.001 0.000 0.214 412 S C 0.618 175.182 174.600 -0.061 0.000 1.032 412 S CA 1.386 59.556 58.200 -0.050 0.000 1.001 412 S CB -0.621 62.558 63.200 -0.035 0.000 0.953 412 S HN 0.841 nan 8.310 nan 0.000 0.430 413 D N 2.862 123.218 120.400 -0.073 0.000 2.313 413 D HA 0.406 5.045 4.640 -0.001 0.000 0.239 413 D C -2.013 174.230 176.300 -0.095 0.000 1.142 413 D CA -2.456 51.505 54.000 -0.065 0.000 0.847 413 D CB 1.520 42.290 40.800 -0.049 0.000 1.082 413 D HN -0.050 nan 8.370 nan 0.000 0.480 414 P HA -0.165 nan 4.420 nan 0.000 0.216 414 P C 1.137 178.441 177.300 0.007 0.000 1.150 414 P CA 0.930 64.022 63.100 -0.012 0.000 0.837 414 P CB 0.220 31.956 31.700 0.059 0.000 0.786 415 Q N -1.319 118.479 119.800 -0.002 0.000 2.364 415 Q HA -0.025 4.314 4.340 -0.001 0.000 0.207 415 Q C 1.765 177.739 176.000 -0.043 0.000 0.970 415 Q CA 1.130 56.934 55.803 0.002 0.000 0.888 415 Q CB -0.551 28.192 28.738 0.007 0.000 0.951 415 Q HN 0.177 nan 8.270 nan 0.000 0.469 416 S N -0.924 114.723 115.700 -0.087 0.000 2.559 416 S HA 0.283 4.752 4.470 -0.001 0.000 0.226 416 S C 1.318 175.786 174.600 -0.221 0.000 1.000 416 S CA 0.309 58.439 58.200 -0.117 0.000 0.948 416 S CB 0.260 63.410 63.200 -0.082 0.000 0.870 416 S HN 0.312 nan 8.310 nan 0.000 0.497 417 A N 0.944 123.542 122.820 -0.369 0.000 2.248 417 A HA 0.349 4.668 4.320 -0.001 0.000 0.210 417 A C 1.268 178.465 177.584 -0.646 0.000 1.174 417 A CA 0.556 52.198 52.037 -0.659 0.000 0.750 417 A CB -0.905 17.350 19.000 -1.242 0.000 0.780 417 A HN 0.548 nan 8.150 nan 0.000 0.478 418 G N -0.223 108.356 108.800 -0.368 0.000 2.491 418 G HA2 0.457 4.416 3.960 -0.001 0.000 0.242 418 G HA3 0.457 4.416 3.960 -0.001 0.000 0.242 418 G C -0.081 174.685 174.900 -0.224 0.000 1.266 418 G CA -0.421 44.549 45.100 -0.217 0.000 0.844 418 G HN 0.271 nan 8.290 nan 0.000 0.571 419 R N 0.674 121.058 120.500 -0.194 0.000 2.673 419 R HA 0.491 4.830 4.340 -0.001 0.000 0.281 419 R C -1.079 175.246 176.300 0.041 0.000 0.991 419 R CA -0.716 55.288 56.100 -0.160 0.000 0.896 419 R CB 2.233 32.201 30.300 -0.554 0.000 1.201 419 R HN 0.481 nan 8.270 nan 0.000 0.457 420 I N 2.123 122.750 120.570 0.095 0.000 2.512 420 I HA 0.380 4.549 4.170 -0.001 0.000 0.287 420 I C -0.720 175.480 176.117 0.138 0.000 1.069 420 I CA -1.020 60.360 61.300 0.133 0.000 1.056 420 I CB 2.501 40.551 38.000 0.083 0.000 1.229 420 I HN 0.100 nan 8.210 nan 0.000 0.429 421 V N 4.517 124.536 119.914 0.174 0.000 2.531 421 V HA 0.485 4.605 4.120 -0.001 0.000 0.301 421 V C 0.051 176.176 176.094 0.052 0.000 1.034 421 V CA -0.569 61.773 62.300 0.070 0.000 0.865 421 V CB 1.896 33.730 31.823 0.018 0.000 0.995 421 V HN 0.851 nan 8.190 nan 0.000 0.424 422 S N 3.716 119.373 115.700 -0.072 0.000 2.690 422 S HA 0.896 5.365 4.470 -0.001 0.000 0.291 422 S C -1.019 173.457 174.600 -0.206 0.000 1.138 422 S CA -0.593 57.624 58.200 0.027 0.000 1.013 422 S CB 1.651 64.873 63.200 0.036 0.000 1.053 422 S HN 0.376 nan 8.310 nan 0.000 0.539 423 F N 0.406 120.404 119.950 0.080 0.000 2.578 423 F HA 0.447 4.974 4.527 -0.001 0.000 0.311 423 F C -0.267 175.567 175.800 0.056 0.000 1.094 423 F CA -0.845 57.206 58.000 0.085 0.000 0.923 423 F CB 1.937 40.978 39.000 0.068 0.000 1.230 423 F HN 0.754 nan 8.300 nan 0.000 0.450 424 D N 0.960 121.481 120.400 0.203 0.000 2.440 424 D HA 0.496 5.135 4.640 -0.001 0.000 0.258 424 D C 0.793 177.177 176.300 0.140 0.000 1.092 424 D CA -0.643 53.432 54.000 0.125 0.000 1.016 424 D CB 1.018 41.850 40.800 0.054 0.000 1.141 424 D HN 0.537 nan 8.370 nan 0.000 0.552 425 A N -0.179 122.698 122.820 0.094 0.000 2.131 425 A HA 0.100 4.419 4.320 -0.001 0.000 0.220 425 A C 1.880 179.515 177.584 0.085 0.000 1.158 425 A CA 1.726 53.815 52.037 0.087 0.000 0.665 425 A CB -1.053 17.981 19.000 0.057 0.000 0.795 425 A HN 0.680 nan 8.150 nan 0.000 0.460 426 A N -2.178 120.688 122.820 0.077 0.000 2.308 426 A HA 0.453 4.772 4.320 -0.001 0.000 0.217 426 A C 1.662 179.301 177.584 0.092 0.000 1.216 426 A CA 1.029 53.105 52.037 0.066 0.000 0.864 426 A CB -0.660 18.363 19.000 0.037 0.000 0.902 426 A HN 1.787 nan 8.150 nan 0.000 0.499 427 G N -1.479 107.408 108.800 0.146 0.000 2.175 427 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.244 427 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.244 427 G C 0.705 175.766 174.900 0.268 0.000 0.982 427 G CA 0.123 45.359 45.100 0.226 0.000 0.641 427 G HN 1.422 nan 8.290 nan 0.000 0.527 428 G N 0.656 109.532 108.800 0.126 0.000 2.365 428 G HA2 0.463 4.422 3.960 -0.001 0.000 0.249 428 G HA3 0.463 4.422 3.960 -0.001 0.000 0.249 428 G C 0.585 175.473 174.900 -0.020 0.000 1.288 428 G CA 0.276 45.361 45.100 -0.024 0.000 0.887 428 G HN 0.951 nan 8.290 nan 0.000 0.524 429 W N 1.823 122.998 121.300 -0.210 0.000 2.719 429 W HA 0.679 5.339 4.660 -0.000 0.000 0.352 429 W C -1.011 175.305 176.519 -0.339 0.000 1.085 429 W CA -1.606 55.438 57.345 -0.502 0.000 1.187 429 W CB 1.507 30.522 29.460 -0.742 0.000 1.417 429 W HN 0.446 nan 8.180 nan 0.000 0.557 430 N N 1.238 119.899 118.700 -0.065 0.000 2.454 430 N HA 0.341 5.080 4.740 -0.001 0.000 0.291 430 N C -1.879 173.663 175.510 0.053 0.000 1.079 430 N CA -0.521 52.510 53.050 -0.032 0.000 0.893 430 N CB 1.632 40.056 38.487 -0.105 0.000 1.512 430 N HN 0.463 nan 8.380 nan 0.000 0.497 431 I N 2.026 122.685 120.570 0.148 0.000 2.347 431 I HA 0.101 4.270 4.170 -0.001 0.000 0.294 431 I C 0.539 176.677 176.117 0.036 0.000 1.090 431 I CA -0.365 61.006 61.300 0.118 0.000 1.314 431 I CB 0.378 38.482 38.000 0.174 0.000 1.423 431 I HN 0.540 nan 8.210 nan 0.000 0.503 432 E N 6.127 126.329 120.200 0.004 0.000 2.415 432 E HA -0.040 4.310 4.350 -0.001 0.000 0.263 432 E C 0.398 176.963 176.600 -0.059 0.000 0.995 432 E CA 0.595 56.963 56.400 -0.053 0.000 0.915 432 E CB 0.601 30.256 29.700 -0.076 0.000 0.951 432 E HN 0.359 nan 8.360 nan 0.000 0.449 433 E N 3.487 123.636 120.200 -0.085 0.000 2.473 433 E HA 0.037 4.386 4.350 -0.001 0.000 0.204 433 E C 0.162 176.702 176.600 -0.101 0.000 0.994 433 E CA 0.191 56.549 56.400 -0.070 0.000 0.945 433 E CB 0.430 30.101 29.700 -0.050 0.000 0.990 433 E HN 0.622 nan 8.360 nan 0.000 0.493 434 E N 0.030 120.114 120.200 -0.192 0.000 2.465 434 E HA 0.144 4.494 4.350 -0.001 0.000 0.191 434 E C 0.837 177.199 176.600 -0.397 0.000 1.053 434 E CA 0.326 56.566 56.400 -0.266 0.000 0.869 434 E CB 0.484 29.972 29.700 -0.353 0.000 0.977 434 E HN 0.306 nan 8.360 nan 0.000 0.483 435 G N 1.079 109.699 108.800 -0.300 0.000 2.284 435 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.230 435 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.230 435 G C -0.073 174.666 174.900 -0.268 0.000 1.021 435 G CA 0.436 45.362 45.100 -0.290 0.000 0.619 435 G HN 0.337 nan 8.290 nan 0.000 0.510 436 Y N -1.445 118.662 120.300 -0.321 0.000 2.655 436 Y HA 0.890 5.439 4.550 -0.001 0.000 0.336 436 Y C -0.583 175.265 175.900 -0.088 0.000 1.154 436 Y CA -1.083 56.907 58.100 -0.182 0.000 1.055 436 Y CB 1.132 39.449 38.460 -0.238 0.000 1.295 436 Y HN 0.502 nan 8.280 nan 0.000 0.465 437 Q N 1.197 121.106 119.800 0.181 0.000 2.702 437 Q HA 0.850 5.189 4.340 -0.001 0.000 0.289 437 Q C -2.103 173.994 176.000 0.161 0.000 0.923 437 Q CA -0.117 55.757 55.803 0.118 0.000 0.787 437 Q CB 2.375 31.139 28.738 0.043 0.000 1.476 437 Q HN 1.407 nan 8.270 nan 0.000 0.402 438 A N 0.601 123.498 122.820 0.129 0.000 2.606 438 A HA 0.887 5.207 4.320 -0.001 0.000 0.293 438 A C -1.692 175.950 177.584 0.097 0.000 1.082 438 A CA -0.176 51.932 52.037 0.118 0.000 0.685 438 A CB 1.830 20.901 19.000 0.118 0.000 1.284 438 A HN 0.852 nan 8.150 nan 0.000 0.408 439 V N -0.046 119.925 119.914 0.095 0.000 3.114 439 V HA 0.911 5.030 4.120 -0.001 0.000 0.308 439 V C 0.258 176.396 176.094 0.073 0.000 1.168 439 V CA 1.086 63.437 62.300 0.084 0.000 1.015 439 V CB 1.929 33.814 31.823 0.104 0.000 1.050 439 V HN 2.901 nan 8.190 nan 0.000 0.433 440 G N 2.980 111.815 108.800 0.058 0.000 2.462 440 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.685 440 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.685 440 G C 0.503 175.430 174.900 0.044 0.000 1.295 440 G CA 0.351 45.482 45.100 0.051 0.000 0.941 440 G HN 2.022 nan 8.290 nan 0.000 0.554 441 S N -1.194 114.535 115.700 0.048 0.000 2.547 441 S HA 0.256 4.726 4.470 -0.001 0.000 0.235 441 S C 1.859 176.516 174.600 0.095 0.000 0.980 441 S CA 1.680 59.912 58.200 0.054 0.000 0.941 441 S CB 0.252 63.485 63.200 0.056 0.000 0.763 441 S HN 2.118 nan 8.310 nan 0.000 0.532 442 G N 1.050 109.921 108.800 0.118 0.000 3.377 442 G HA2 0.233 4.193 3.960 -0.001 0.000 0.257 442 G HA3 0.233 4.193 3.960 -0.001 0.000 0.257 442 G C 1.122 176.110 174.900 0.146 0.000 1.038 442 G CA 0.269 45.506 45.100 0.227 0.000 0.809 442 G HN 0.591 nan 8.290 nan 0.000 0.526 443 S N 0.268 116.003 115.700 0.059 0.000 2.442 443 S HA -0.044 4.425 4.470 -0.001 0.000 0.236 443 S C 2.118 176.710 174.600 -0.012 0.000 1.007 443 S CA 0.597 58.823 58.200 0.043 0.000 0.965 443 S CB -0.114 63.112 63.200 0.043 0.000 0.773 443 S HN 0.112 nan 8.310 nan 0.000 0.504 444 L N 0.461 121.592 121.223 -0.152 0.000 2.044 444 L HA 0.203 4.543 4.340 -0.001 0.000 0.205 444 L C 2.178 178.935 176.870 -0.189 0.000 1.075 444 L CA 1.516 56.206 54.840 -0.250 0.000 0.747 444 L CB -1.026 40.739 42.059 -0.490 0.000 0.903 444 L HN 0.243 nan 8.230 nan 0.000 0.435 445 F N -0.572 119.395 119.950 0.029 0.000 2.171 445 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 445 F C 2.463 178.279 175.800 0.026 0.000 1.090 445 F CA 1.029 59.043 58.000 0.023 0.000 1.293 445 F CB -1.420 37.588 39.000 0.013 0.000 1.013 445 F HN 0.087 nan 8.300 nan 0.000 0.486 446 A N -0.080 122.863 122.820 0.203 0.000 1.898 446 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 446 A C 2.261 179.888 177.584 0.072 0.000 1.181 446 A CA 1.448 53.562 52.037 0.127 0.000 0.620 446 A CB -0.597 18.473 19.000 0.116 0.000 0.819 446 A HN 0.299 nan 8.150 nan 0.000 0.442 447 K N -0.137 120.315 120.400 0.086 0.000 2.097 447 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 447 K C 2.265 178.909 176.600 0.074 0.000 1.049 447 K CA 1.426 57.783 56.287 0.117 0.000 0.933 447 K CB -0.137 32.465 32.500 0.170 0.000 0.717 447 K HN 0.423 nan 8.250 nan 0.000 0.442 448 S N 0.257 115.999 115.700 0.070 0.000 2.402 448 S HA -0.109 4.361 4.470 -0.001 0.000 0.229 448 S C 1.947 176.572 174.600 0.041 0.000 1.021 448 S CA 1.119 59.360 58.200 0.068 0.000 0.974 448 S CB -0.057 63.194 63.200 0.084 0.000 0.800 448 S HN 0.295 nan 8.310 nan 0.000 0.484 449 S N 1.395 117.118 115.700 0.038 0.000 2.357 449 S HA 0.027 4.496 4.470 -0.001 0.000 0.221 449 S C 1.917 176.477 174.600 -0.066 0.000 1.031 449 S CA 0.939 59.151 58.200 0.020 0.000 0.982 449 S CB -0.307 62.927 63.200 0.056 0.000 0.853 449 S HN 0.432 nan 8.310 nan 0.000 0.458 450 M N 1.041 120.528 119.600 -0.188 0.000 2.213 450 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 450 M C 2.374 178.379 176.300 -0.491 0.000 1.062 450 M CA 1.306 56.350 55.300 -0.426 0.000 1.105 450 M CB -0.370 31.738 32.600 -0.820 0.000 1.385 450 M HN 0.292 nan 8.290 nan 0.000 0.417 451 K N 0.602 120.795 120.400 -0.345 0.000 2.103 451 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 451 K C 1.736 178.361 176.600 0.042 0.000 1.048 451 K CA 1.231 57.504 56.287 -0.023 0.000 0.930 451 K CB 0.132 32.701 32.500 0.116 0.000 0.716 451 K HN 0.181 nan 8.250 nan 0.000 0.444 452 K N 0.233 120.642 120.400 0.013 0.000 2.305 452 K HA 0.033 4.352 4.320 -0.001 0.000 0.199 452 K C 1.889 178.508 176.600 0.032 0.000 1.047 452 K CA 0.528 56.837 56.287 0.035 0.000 0.976 452 K CB 0.298 32.817 32.500 0.031 0.000 0.765 452 K HN 0.237 nan 8.250 nan 0.000 0.474 453 L N -1.011 120.220 121.223 0.014 0.000 2.556 453 L HA 0.079 4.418 4.340 -0.001 0.000 0.226 453 L C 1.980 178.883 176.870 0.056 0.000 1.089 453 L CA -0.013 54.840 54.840 0.022 0.000 0.864 453 L CB -0.247 41.815 42.059 0.005 0.000 1.067 453 L HN -0.043 nan 8.230 nan 0.000 0.477 454 Y N 1.912 122.170 120.300 -0.070 0.000 2.241 454 Y HA -0.347 4.202 4.550 -0.001 0.000 0.286 454 Y C 2.871 178.796 175.900 0.042 0.000 1.166 454 Y CA 1.404 59.498 58.100 -0.009 0.000 1.203 454 Y CB -0.300 38.190 38.460 0.051 0.000 0.977 454 Y HN 0.312 nan 8.280 nan 0.000 0.529 455 S N -0.630 115.061 115.700 -0.016 0.000 2.419 455 S HA -0.291 4.178 4.470 -0.001 0.000 0.235 455 S C 1.684 176.211 174.600 -0.122 0.000 1.019 455 S CA 1.572 59.726 58.200 -0.077 0.000 0.982 455 S CB -0.649 62.553 63.200 0.003 0.000 0.789 455 S HN 0.702 nan 8.310 nan 0.000 0.490 456 Q N 0.579 120.323 119.800 -0.094 0.000 2.436 456 Q HA 0.180 4.520 4.340 -0.001 0.000 0.209 456 Q C -0.139 175.798 176.000 -0.106 0.000 0.965 456 Q CA 0.297 56.053 55.803 -0.078 0.000 0.910 456 Q CB -0.096 28.616 28.738 -0.044 0.000 0.980 456 Q HN 0.407 nan 8.270 nan 0.000 0.491 457 V N 2.091 121.892 119.914 -0.188 0.000 2.415 457 V HA -0.001 4.119 4.120 -0.001 0.000 0.267 457 V C 1.051 177.065 176.094 -0.134 0.000 1.042 457 V CA 0.883 63.088 62.300 -0.159 0.000 1.000 457 V CB 0.848 32.549 31.823 -0.204 0.000 1.015 457 V HN 0.374 nan 8.190 nan 0.000 0.478 458 T N -0.325 114.193 114.554 -0.060 0.000 3.004 458 T HA 0.314 4.663 4.350 -0.001 0.000 0.266 458 T C 0.025 174.740 174.700 0.025 0.000 0.986 458 T CA 0.266 62.351 62.100 -0.024 0.000 0.902 458 T CB 0.198 69.049 68.868 -0.028 0.000 1.118 458 T HN 0.737 nan 8.240 nan 0.000 0.522 459 D N -1.319 119.089 120.400 0.014 0.000 2.738 459 D HA 0.424 5.063 4.640 -0.001 0.000 0.308 459 D C 1.298 177.439 176.300 -0.264 0.000 1.311 459 D CA -0.278 53.726 54.000 0.006 0.000 0.799 459 D CB 0.300 41.084 40.800 -0.027 0.000 1.332 459 D HN -0.068 nan 8.370 nan 0.000 0.441 460 G N -0.548 107.879 108.800 -0.622 0.000 2.469 460 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 460 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 460 G C 1.036 175.643 174.900 -0.488 0.000 1.136 460 G CA 1.492 45.916 45.100 -1.125 0.000 0.759 460 G HN 0.630 nan 8.290 nan 0.000 0.562 461 D N 0.309 120.549 120.400 -0.268 0.000 2.123 461 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 461 D C 2.840 179.066 176.300 -0.123 0.000 0.976 461 D CA 1.531 55.433 54.000 -0.163 0.000 0.831 461 D CB -0.030 40.703 40.800 -0.111 0.000 0.974 461 D HN 0.366 nan 8.370 nan 0.000 0.469 462 S N -0.930 114.705 115.700 -0.110 0.000 2.406 462 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 462 S C 2.254 176.822 174.600 -0.053 0.000 1.020 462 S CA 0.828 58.985 58.200 -0.071 0.000 0.965 462 S CB -0.786 62.377 63.200 -0.061 0.000 0.798 462 S HN 0.294 nan 8.310 nan 0.000 0.488 463 G N 2.091 110.845 108.800 -0.076 0.000 2.418 463 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.217 463 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.217 463 G C 1.354 176.261 174.900 0.013 0.000 1.158 463 G CA 0.983 46.086 45.100 0.006 0.000 0.771 463 G HN 0.464 nan 8.290 nan 0.000 0.545 464 L N 0.494 121.684 121.223 -0.055 0.000 2.093 464 L HA 0.122 4.462 4.340 -0.001 0.000 0.208 464 L C 2.690 179.555 176.870 -0.009 0.000 1.085 464 L CA 1.968 56.793 54.840 -0.025 0.000 0.755 464 L CB -0.500 41.522 42.059 -0.061 0.000 0.904 464 L HN 0.220 nan 8.230 nan 0.000 0.435 465 R N -1.080 119.405 120.500 -0.026 0.000 2.075 465 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 465 R C 2.088 178.389 176.300 0.002 0.000 1.126 465 R CA 1.771 57.859 56.100 -0.021 0.000 0.963 465 R CB -0.277 30.000 30.300 -0.037 0.000 0.858 465 R HN 0.343 nan 8.270 nan 0.000 0.435 466 V N 1.168 121.091 119.914 0.014 0.000 2.343 466 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 466 V C 2.515 178.639 176.094 0.051 0.000 1.051 466 V CA 1.921 64.241 62.300 0.033 0.000 1.036 466 V CB -0.737 31.119 31.823 0.056 0.000 0.654 466 V HN 0.536 nan 8.190 nan 0.000 0.451 467 A N -0.210 122.650 122.820 0.067 0.000 1.883 467 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 467 A C 2.384 180.015 177.584 0.080 0.000 1.186 467 A CA 2.273 54.358 52.037 0.081 0.000 0.624 467 A CB -0.753 18.302 19.000 0.092 0.000 0.822 467 A HN 0.346 nan 8.150 nan 0.000 0.444 468 V N -0.162 119.793 119.914 0.068 0.000 2.427 468 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 468 V C 2.486 178.646 176.094 0.110 0.000 1.051 468 V CA 2.267 64.619 62.300 0.086 0.000 1.048 468 V CB -0.685 31.174 31.823 0.060 0.000 0.666 468 V HN 0.769 nan 8.190 nan 0.000 0.456 469 E N 0.186 120.429 120.200 0.073 0.000 2.106 469 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 469 E C 2.252 178.934 176.600 0.137 0.000 0.984 469 E CA 1.174 57.625 56.400 0.086 0.000 0.806 469 E CB -0.214 29.502 29.700 0.026 0.000 0.750 469 E HN 0.570 nan 8.360 nan 0.000 0.458 470 A N 1.005 123.882 122.820 0.096 0.000 1.883 470 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 470 A C 2.176 179.831 177.584 0.118 0.000 1.186 470 A CA 1.228 53.319 52.037 0.090 0.000 0.624 470 A CB -0.729 18.305 19.000 0.056 0.000 0.822 470 A HN 0.315 nan 8.150 nan 0.000 0.444 471 L N -2.264 119.033 121.223 0.123 0.000 2.083 471 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 471 L C 2.581 179.521 176.870 0.118 0.000 1.083 471 L CA 1.722 56.631 54.840 0.115 0.000 0.752 471 L CB -0.579 41.548 42.059 0.113 0.000 0.899 471 L HN 0.613 nan 8.230 nan 0.000 0.433 472 Y N 0.877 121.199 120.300 0.038 0.000 2.200 472 Y HA -0.268 4.282 4.550 -0.001 0.000 0.290 472 Y C 2.367 178.272 175.900 0.007 0.000 1.137 472 Y CA 1.654 59.769 58.100 0.025 0.000 1.163 472 Y CB -0.057 38.419 38.460 0.027 0.000 0.988 472 Y HN 0.199 nan 8.280 nan 0.000 0.518 473 D N -0.047 120.443 120.400 0.150 0.000 2.144 473 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 473 D C 2.256 178.533 176.300 -0.039 0.000 0.978 473 D CA 1.271 55.304 54.000 0.056 0.000 0.833 473 D CB -0.363 40.504 40.800 0.112 0.000 0.961 473 D HN 0.486 nan 8.370 nan 0.000 0.470 474 A N 1.322 124.164 122.820 0.036 0.000 1.883 474 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 474 A C 2.345 179.887 177.584 -0.070 0.000 1.186 474 A CA 2.326 54.404 52.037 0.069 0.000 0.624 474 A CB -0.678 18.395 19.000 0.121 0.000 0.822 474 A HN 0.246 nan 8.150 nan 0.000 0.444 475 A N -0.546 122.201 122.820 -0.122 0.000 1.969 475 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 475 A C 1.832 179.259 177.584 -0.261 0.000 1.169 475 A CA 1.973 53.903 52.037 -0.178 0.000 0.635 475 A CB -0.612 18.266 19.000 -0.204 0.000 0.810 475 A HN 0.467 nan 8.150 nan 0.000 0.445 476 D N -0.258 119.938 120.400 -0.340 0.000 2.182 476 D HA -0.119 4.520 4.640 -0.001 0.000 0.201 476 D C 0.944 177.048 176.300 -0.326 0.000 0.986 476 D CA 1.396 55.198 54.000 -0.329 0.000 0.847 476 D CB -0.019 40.605 40.800 -0.292 0.000 0.942 476 D HN 0.434 nan 8.370 nan 0.000 0.467 477 D N -1.055 119.065 120.400 -0.467 0.000 2.454 477 D HA 0.021 4.660 4.640 -0.001 0.000 0.214 477 D C -0.309 175.669 176.300 -0.537 0.000 1.088 477 D CA 0.037 53.605 54.000 -0.721 0.000 0.855 477 D CB 0.513 40.338 40.800 -1.625 0.000 1.025 477 D HN 0.159 nan 8.370 nan 0.000 0.502 478 D N 0.241 120.469 120.400 -0.287 0.000 2.453 478 D HA 0.066 4.706 4.640 -0.001 0.000 0.238 478 D C 1.269 177.542 176.300 -0.045 0.000 1.088 478 D CA -0.355 53.623 54.000 -0.037 0.000 0.854 478 D CB 1.338 42.226 40.800 0.147 0.000 1.076 478 D HN -0.185 nan 8.370 nan 0.000 0.533 479 S N 2.633 118.311 115.700 -0.038 0.000 2.465 479 S HA -0.161 4.308 4.470 -0.001 0.000 0.241 479 S C 1.750 176.338 174.600 -0.021 0.000 1.000 479 S CA 0.746 58.923 58.200 -0.039 0.000 0.964 479 S CB -0.168 63.014 63.200 -0.030 0.000 0.763 479 S HN 0.441 nan 8.310 nan 0.000 0.512 480 A N 0.509 123.330 122.820 0.002 0.000 2.238 480 A HA 0.350 4.669 4.320 -0.001 0.000 0.208 480 A C 0.891 178.479 177.584 0.007 0.000 1.177 480 A CA 0.250 52.291 52.037 0.007 0.000 0.804 480 A CB -0.232 18.781 19.000 0.022 0.000 0.823 480 A HN 0.448 nan 8.150 nan 0.000 0.482 481 T N 0.194 114.748 114.554 -0.001 0.000 2.823 481 T HA 0.535 4.884 4.350 -0.001 0.000 0.279 481 T C 0.256 174.936 174.700 -0.033 0.000 0.998 481 T CA -0.020 62.079 62.100 -0.002 0.000 0.994 481 T CB 1.574 70.452 68.868 0.018 0.000 0.960 481 T HN 0.306 nan 8.240 nan 0.000 0.448 482 G N 1.420 110.203 108.800 -0.029 0.000 2.338 482 G HA2 0.559 4.519 3.960 -0.001 0.000 0.298 482 G HA3 0.559 4.519 3.960 -0.001 0.000 0.298 482 G C 0.416 175.281 174.900 -0.058 0.000 1.140 482 G CA -0.578 44.492 45.100 -0.050 0.000 0.860 482 G HN 0.861 nan 8.290 nan 0.000 0.470 483 G N 1.511 110.256 108.800 -0.091 0.000 2.588 483 G HA2 0.563 4.522 3.960 -0.001 0.000 0.281 483 G HA3 0.563 4.522 3.960 -0.001 0.000 0.281 483 G C -2.444 172.426 174.900 -0.050 0.000 1.236 483 G CA -1.081 43.964 45.100 -0.092 0.000 0.969 483 G HN 0.520 nan 8.290 nan 0.000 0.504 484 P HA 0.127 nan 4.420 nan 0.000 0.267 484 P C -0.831 176.346 177.300 -0.204 0.000 1.205 484 P CA 0.026 63.082 63.100 -0.072 0.000 0.765 484 P CB 0.804 32.621 31.700 0.196 0.000 0.828 485 D N 3.522 123.671 120.400 -0.418 0.000 2.467 485 D HA 0.088 4.727 4.640 -0.001 0.000 0.220 485 D C 0.684 176.770 176.300 -0.357 0.000 1.103 485 D CA -0.318 53.503 54.000 -0.298 0.000 0.886 485 D CB 0.528 41.184 40.800 -0.239 0.000 1.025 485 D HN -0.009 nan 8.370 nan 0.000 0.514 486 L N 3.829 124.946 121.223 -0.176 0.000 2.141 486 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 486 L C 2.438 179.286 176.870 -0.037 0.000 1.094 486 L CA 0.850 55.654 54.840 -0.059 0.000 0.763 486 L CB -0.562 41.520 42.059 0.038 0.000 0.908 486 L HN 0.337 nan 8.230 nan 0.000 0.437 487 V N -0.500 119.384 119.914 -0.050 0.000 2.343 487 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 487 V C 2.363 178.435 176.094 -0.036 0.000 1.051 487 V CA 1.694 63.975 62.300 -0.031 0.000 1.036 487 V CB -0.448 31.356 31.823 -0.031 0.000 0.654 487 V HN 0.427 nan 8.190 nan 0.000 0.451 488 R N -0.472 119.986 120.500 -0.071 0.000 2.312 488 R HA 0.294 4.633 4.340 -0.001 0.000 0.205 488 R C 1.431 177.693 176.300 -0.064 0.000 0.904 488 R CA 0.617 56.680 56.100 -0.061 0.000 1.052 488 R CB 0.427 30.684 30.300 -0.071 0.000 1.014 488 R HN 0.539 nan 8.270 nan 0.000 0.503 489 G N 2.112 110.847 108.800 -0.108 0.000 2.246 489 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.273 489 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.273 489 G C -0.046 174.760 174.900 -0.156 0.000 1.055 489 G CA -0.033 45.043 45.100 -0.040 0.000 0.851 489 G HN 0.234 nan 8.290 nan 0.000 0.500 490 I N -0.423 119.874 120.570 -0.456 0.000 2.377 490 I HA 0.713 4.882 4.170 -0.001 0.000 0.293 490 I C 0.043 175.758 176.117 -0.669 0.000 0.987 490 I CA -0.913 60.189 61.300 -0.330 0.000 1.185 490 I CB 1.110 38.998 38.000 -0.187 0.000 1.341 490 I HN -0.005 nan 8.210 nan 0.000 0.455 491 F N 5.206 125.162 119.950 0.011 0.000 2.620 491 F HA 0.556 5.083 4.527 -0.001 0.000 0.320 491 F C -2.310 173.499 175.800 0.014 0.000 1.069 491 F CA -2.464 55.547 58.000 0.018 0.000 0.953 491 F CB 1.026 40.036 39.000 0.017 0.000 1.322 491 F HN 0.190 nan 8.300 nan 0.000 0.479 492 P HA 0.107 nan 4.420 nan 0.000 0.268 492 P C -0.438 176.929 177.300 0.111 0.000 1.208 492 P CA -0.078 63.097 63.100 0.125 0.000 0.777 492 P CB 0.412 32.189 31.700 0.129 0.000 0.875 493 T N -0.995 113.597 114.554 0.064 0.000 2.944 493 T HA 0.820 5.169 4.350 -0.001 0.000 0.284 493 T C -0.543 174.182 174.700 0.042 0.000 1.010 493 T CA -0.768 61.357 62.100 0.042 0.000 1.025 493 T CB 1.443 70.312 68.868 0.002 0.000 1.079 493 T HN 0.474 nan 8.240 nan 0.000 0.516 494 A N 0.648 123.489 122.820 0.034 0.000 2.604 494 A HA 0.694 5.013 4.320 -0.001 0.000 0.295 494 A C -1.304 176.306 177.584 0.043 0.000 1.067 494 A CA -0.800 51.264 52.037 0.046 0.000 0.683 494 A CB 1.646 20.675 19.000 0.048 0.000 1.281 494 A HN 0.926 nan 8.150 nan 0.000 0.407 495 V N 1.968 121.921 119.914 0.064 0.000 2.656 495 V HA 0.569 4.688 4.120 -0.001 0.000 0.307 495 V C -0.601 175.550 176.094 0.096 0.000 1.051 495 V CA -0.317 62.025 62.300 0.070 0.000 0.893 495 V CB 1.788 33.660 31.823 0.081 0.000 0.999 495 V HN 0.756 nan 8.190 nan 0.000 0.426 496 I N 5.043 125.667 120.570 0.090 0.000 2.433 496 I HA 0.564 4.733 4.170 -0.001 0.000 0.292 496 I C -0.949 175.244 176.117 0.125 0.000 1.001 496 I CA -0.498 60.884 61.300 0.137 0.000 1.119 496 I CB 1.947 40.009 38.000 0.103 0.000 1.289 496 I HN 0.440 nan 8.210 nan 0.000 0.438 497 I N 5.451 126.123 120.570 0.170 0.000 2.466 497 I HA 0.423 4.593 4.170 -0.001 0.000 0.289 497 I C -1.206 174.963 176.117 0.086 0.000 1.026 497 I CA -0.547 60.823 61.300 0.117 0.000 1.078 497 I CB 1.840 39.941 38.000 0.167 0.000 1.249 497 I HN 0.539 nan 8.210 nan 0.000 0.429 498 D N 4.467 124.819 120.400 -0.081 0.000 2.867 498 D HA 0.442 5.081 4.640 -0.001 0.000 0.308 498 D C 0.775 176.575 176.300 -0.834 0.000 1.202 498 D CA -0.532 53.250 54.000 -0.365 0.000 1.035 498 D CB 0.856 41.593 40.800 -0.105 0.000 1.427 498 D HN 0.377 nan 8.370 nan 0.000 0.570 499 A N -0.585 121.624 122.820 -1.019 0.000 2.084 499 A HA -0.158 4.161 4.320 -0.001 0.000 0.221 499 A C 1.167 178.669 177.584 -0.135 0.000 1.161 499 A CA 1.709 53.319 52.037 -0.712 0.000 0.653 499 A CB -0.769 18.061 19.000 -0.283 0.000 0.802 499 A HN 0.518 nan 8.150 nan 0.000 0.457 500 D N -0.811 119.518 120.400 -0.118 0.000 2.328 500 D HA 0.361 5.000 4.640 -0.001 0.000 0.226 500 D C 1.061 177.290 176.300 -0.118 0.000 1.066 500 D CA 1.240 55.210 54.000 -0.049 0.000 0.861 500 D CB 0.124 40.893 40.800 -0.051 0.000 0.912 500 D HN 0.623 nan 8.370 nan 0.000 0.521 501 G N 0.405 109.087 108.800 -0.196 0.000 2.525 501 G HA2 0.121 4.081 3.960 -0.001 0.000 0.685 501 G HA3 0.121 4.081 3.960 -0.001 0.000 0.685 501 G C -0.720 174.030 174.900 -0.250 0.000 1.290 501 G CA -0.509 44.273 45.100 -0.530 0.000 0.915 501 G HN 0.326 nan 8.290 nan 0.000 0.548 502 A N -0.870 121.809 122.820 -0.236 0.000 2.328 502 A HA 0.785 5.105 4.320 -0.001 0.000 0.284 502 A C 0.138 177.690 177.584 -0.053 0.000 1.160 502 A CA 0.028 52.021 52.037 -0.073 0.000 0.818 502 A CB 1.255 20.240 19.000 -0.025 0.000 1.087 502 A HN 1.907 nan 8.150 nan 0.000 0.504 503 V N 2.905 122.811 119.914 -0.012 0.000 2.789 503 V HA 0.264 4.383 4.120 -0.001 0.000 0.311 503 V C -0.713 175.386 176.094 0.010 0.000 1.073 503 V CA -0.936 61.359 62.300 -0.009 0.000 0.921 503 V CB 2.156 33.971 31.823 -0.013 0.000 1.009 503 V HN 0.940 nan 8.190 nan 0.000 0.426 504 D N 2.235 122.639 120.400 0.006 0.000 2.350 504 D HA 0.264 4.904 4.640 -0.001 0.000 0.249 504 D C -0.175 176.128 176.300 0.005 0.000 1.119 504 D CA 0.115 54.121 54.000 0.010 0.000 0.886 504 D CB 2.086 42.890 40.800 0.006 0.000 1.195 504 D HN 0.219 nan 8.370 nan 0.000 0.437 505 V N 4.627 124.545 119.914 0.008 0.000 2.614 505 V HA 0.132 4.251 4.120 -0.001 0.000 0.291 505 V C -1.862 174.227 176.094 -0.009 0.000 1.049 505 V CA -1.258 61.041 62.300 -0.003 0.000 1.038 505 V CB 0.825 32.648 31.823 -0.000 0.000 0.980 505 V HN 0.419 nan 8.190 nan 0.000 0.481 506 P HA 0.098 nan 4.420 nan 0.000 0.271 506 P C 0.855 178.135 177.300 -0.035 0.000 1.220 506 P CA -0.069 63.017 63.100 -0.023 0.000 0.768 506 P CB 0.624 32.306 31.700 -0.030 0.000 0.848 507 E N 2.466 122.654 120.200 -0.021 0.000 2.097 507 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 507 E C 1.510 178.035 176.600 -0.124 0.000 1.000 507 E CA 2.015 58.398 56.400 -0.029 0.000 0.804 507 E CB -0.131 29.589 29.700 0.033 0.000 0.740 507 E HN 0.525 nan 8.360 nan 0.000 0.454 508 S N 0.523 116.161 115.700 -0.103 0.000 2.387 508 S HA -0.279 4.190 4.470 -0.001 0.000 0.230 508 S C 2.038 176.534 174.600 -0.173 0.000 1.035 508 S CA 1.422 59.538 58.200 -0.140 0.000 1.014 508 S CB -0.480 62.671 63.200 -0.082 0.000 0.836 508 S HN 0.308 nan 8.310 nan 0.000 0.466 509 R N 1.284 121.706 120.500 -0.130 0.000 2.075 509 R HA 0.135 4.475 4.340 -0.001 0.000 0.232 509 R C 2.192 178.399 176.300 -0.156 0.000 1.126 509 R CA 1.485 57.513 56.100 -0.120 0.000 0.963 509 R CB -0.571 29.680 30.300 -0.082 0.000 0.858 509 R HN 0.493 nan 8.270 nan 0.000 0.435 510 I N 0.944 121.415 120.570 -0.165 0.000 2.394 510 I HA -0.182 3.987 4.170 -0.001 0.000 0.251 510 I C 2.432 178.334 176.117 -0.358 0.000 1.136 510 I CA 1.216 62.415 61.300 -0.169 0.000 1.425 510 I CB -0.271 37.687 38.000 -0.070 0.000 1.079 510 I HN 0.348 nan 8.210 nan 0.000 0.425 511 A N 0.441 122.861 122.820 -0.666 0.000 1.930 511 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 511 A C 2.199 179.499 177.584 -0.473 0.000 1.175 511 A CA 1.618 52.983 52.037 -1.121 0.000 0.627 511 A CB -0.515 17.730 19.000 -1.258 0.000 0.815 511 A HN 0.440 nan 8.150 nan 0.000 0.443 512 E N -0.496 119.529 120.200 -0.292 0.000 2.051 512 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 512 E C 1.851 178.372 176.600 -0.131 0.000 0.991 512 E CA 1.154 57.453 56.400 -0.167 0.000 0.799 512 E CB -0.263 29.361 29.700 -0.127 0.000 0.748 512 E HN 0.383 nan 8.360 nan 0.000 0.449 513 L N 0.802 121.948 121.223 -0.129 0.000 2.012 513 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 513 L C 2.333 179.154 176.870 -0.083 0.000 1.073 513 L CA 1.978 56.762 54.840 -0.093 0.000 0.748 513 L CB -1.226 40.787 42.059 -0.076 0.000 0.891 513 L HN 0.105 nan 8.230 nan 0.000 0.431 514 A N -1.025 121.753 122.820 -0.071 0.000 1.898 514 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 514 A C 2.443 180.021 177.584 -0.010 0.000 1.181 514 A CA 1.330 53.373 52.037 0.010 0.000 0.620 514 A CB -0.422 18.704 19.000 0.211 0.000 0.819 514 A HN 0.348 nan 8.150 nan 0.000 0.442 515 R N -0.669 119.821 120.500 -0.017 0.000 2.120 515 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 515 R C 2.395 178.667 176.300 -0.046 0.000 1.123 515 R CA 1.128 57.226 56.100 -0.003 0.000 0.975 515 R CB -0.380 29.913 30.300 -0.011 0.000 0.866 515 R HN 0.529 nan 8.270 nan 0.000 0.446 516 A N 0.929 123.707 122.820 -0.070 0.000 1.929 516 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 516 A C 2.083 179.604 177.584 -0.106 0.000 1.176 516 A CA 0.898 52.889 52.037 -0.076 0.000 0.628 516 A CB -0.273 18.684 19.000 -0.072 0.000 0.816 516 A HN 0.142 nan 8.150 nan 0.000 0.444 517 I N -0.096 120.383 120.570 -0.152 0.000 2.226 517 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 517 I C 2.241 178.179 176.117 -0.297 0.000 1.100 517 I CA 1.252 62.405 61.300 -0.246 0.000 1.374 517 I CB -0.207 37.578 38.000 -0.358 0.000 1.057 517 I HN 0.306 nan 8.210 nan 0.000 0.413 518 I N 0.287 120.694 120.570 -0.272 0.000 2.286 518 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 518 I C 2.371 178.439 176.117 -0.083 0.000 1.115 518 I CA 1.468 62.662 61.300 -0.176 0.000 1.392 518 I CB -0.432 37.541 38.000 -0.046 0.000 1.065 518 I HN 0.264 nan 8.210 nan 0.000 0.418 519 E N 0.302 120.462 120.200 -0.067 0.000 2.051 519 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 519 E C 2.290 178.864 176.600 -0.044 0.000 0.991 519 E CA 1.667 58.043 56.400 -0.041 0.000 0.799 519 E CB -0.120 29.558 29.700 -0.036 0.000 0.748 519 E HN 0.322 nan 8.360 nan 0.000 0.449 520 S N 0.464 116.126 115.700 -0.064 0.000 2.353 520 S HA -0.188 4.281 4.470 -0.001 0.000 0.222 520 S C 1.935 176.508 174.600 -0.045 0.000 1.035 520 S CA 1.090 59.256 58.200 -0.056 0.000 1.025 520 S CB -0.090 63.067 63.200 -0.071 0.000 0.902 520 S HN 0.125 nan 8.310 nan 0.000 0.440 521 R N 1.347 121.810 120.500 -0.062 0.000 2.152 521 R HA 0.128 4.468 4.340 -0.001 0.000 0.232 521 R C 1.351 177.651 176.300 0.000 0.000 1.117 521 R CA 0.440 56.527 56.100 -0.023 0.000 0.981 521 R CB -1.147 29.149 30.300 -0.006 0.000 0.870 521 R HN 0.374 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517