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 3hfa_1_J 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 0.000 174.729 174.700 0.048 0.000 1.109 301 T CA 0.000 62.120 62.100 0.034 0.000 1.349 301 T CB 0.000 68.888 68.868 0.033 0.000 0.612 302 T N 3.021 117.604 114.554 0.048 0.000 2.921 302 T HA 0.727 5.021 4.350 -0.094 0.000 0.297 302 T C -0.760 173.974 174.700 0.057 0.000 1.013 302 T CA -0.583 61.554 62.100 0.061 0.000 0.990 302 T CB 0.990 69.904 68.868 0.076 0.000 1.023 302 T HN 0.493 nan 8.240 nan 0.000 0.447 303 I N 3.051 123.660 120.570 0.064 0.000 2.466 303 I HA 0.615 4.728 4.170 -0.094 0.000 0.289 303 I C -0.267 175.899 176.117 0.081 0.000 1.026 303 I CA -1.256 60.084 61.300 0.067 0.000 1.078 303 I CB 1.978 40.017 38.000 0.066 0.000 1.249 303 I HN 0.439 nan 8.210 nan 0.000 0.429 304 V N 2.767 122.732 119.914 0.084 0.000 2.864 304 V HA 1.038 5.101 4.120 -0.094 0.000 0.314 304 V C -0.466 175.694 176.094 0.110 0.000 1.073 304 V CA -0.487 61.872 62.300 0.098 0.000 0.956 304 V CB 1.778 33.654 31.823 0.088 0.000 1.023 304 V HN 0.850 nan 8.190 nan 0.000 0.435 305 A N 3.942 126.840 122.820 0.129 0.000 2.520 305 A HA 0.959 5.223 4.320 -0.094 0.000 0.298 305 A C -1.195 176.489 177.584 0.166 0.000 1.051 305 A CA -0.524 51.599 52.037 0.143 0.000 0.690 305 A CB 1.702 20.784 19.000 0.138 0.000 1.281 305 A HN 2.264 nan 8.150 nan 0.000 0.402 306 L N -1.300 120.040 121.223 0.195 0.000 2.506 306 L HA 0.742 5.026 4.340 -0.094 0.000 0.257 306 L C -0.815 176.224 176.870 0.282 0.000 0.964 306 L CA -0.847 54.135 54.840 0.236 0.000 0.836 306 L CB 1.476 43.710 42.059 0.292 0.000 1.384 306 L HN 0.512 nan 8.230 nan 0.000 0.410 307 K N 1.704 122.270 120.400 0.277 0.000 2.172 307 K HA 0.602 4.866 4.320 -0.094 0.000 0.276 307 K C -1.349 175.458 176.600 0.345 0.000 1.013 307 K CA -0.452 55.965 56.287 0.216 0.000 0.913 307 K CB 1.167 33.743 32.500 0.128 0.000 1.055 307 K HN 0.739 nan 8.250 nan 0.000 0.461 308 Y N -0.255 120.148 120.300 0.172 0.000 2.633 308 Y HA 0.542 5.034 4.550 -0.096 0.000 0.339 308 Y C -2.866 173.087 175.900 0.088 0.000 1.045 308 Y CA -3.735 54.431 58.100 0.111 0.000 1.098 308 Y CB 0.332 38.841 38.460 0.081 0.000 1.296 308 Y HN 0.382 nan 8.280 nan 0.000 0.494 309 P HA 0.202 nan 4.420 nan 0.000 0.260 309 P C 0.623 177.932 177.300 0.014 0.000 1.207 309 P CA 1.967 65.108 63.100 0.068 0.000 0.780 309 P CB 0.439 32.209 31.700 0.116 0.000 0.789 310 G N 2.159 110.903 108.800 -0.093 0.000 2.195 310 G HA2 0.021 3.925 3.960 -0.094 0.000 0.224 310 G HA3 0.021 3.925 3.960 -0.094 0.000 0.224 310 G C 0.324 175.151 174.900 -0.121 0.000 0.990 310 G CA -0.264 44.824 45.100 -0.019 0.000 0.639 310 G HN 0.928 nan 8.290 nan 0.000 0.514 311 G N -2.126 106.293 108.800 -0.635 0.000 2.435 311 G HA2 0.683 4.586 3.960 -0.094 0.000 0.296 311 G HA3 0.683 4.586 3.960 -0.094 0.000 0.296 311 G C -1.489 173.030 174.900 -0.635 0.000 1.240 311 G CA 0.442 45.223 45.100 -0.532 0.000 0.872 311 G HN 1.584 nan 8.290 nan 0.000 0.480 312 V N -1.172 118.653 119.914 -0.149 0.000 3.087 312 V HA 0.835 4.898 4.120 -0.094 0.000 0.306 312 V C -1.313 174.979 176.094 0.331 0.000 1.187 312 V CA -0.558 61.811 62.300 0.115 0.000 0.999 312 V CB 1.925 33.809 31.823 0.102 0.000 1.049 312 V HN 1.536 nan 8.190 nan 0.000 0.431 313 V N 6.931 127.038 119.914 0.322 0.000 2.789 313 V HA 0.777 4.840 4.120 -0.094 0.000 0.311 313 V C -0.778 175.422 176.094 0.177 0.000 1.073 313 V CA -0.497 61.950 62.300 0.244 0.000 0.921 313 V CB 1.873 33.822 31.823 0.212 0.000 1.009 313 V HN 1.071 nan 8.190 nan 0.000 0.426 314 M N 6.245 125.928 119.600 0.138 0.000 2.393 314 M HA 0.900 5.323 4.480 -0.094 0.000 0.299 314 M C -1.093 175.258 176.300 0.085 0.000 1.103 314 M CA -0.346 55.023 55.300 0.115 0.000 0.910 314 M CB 1.909 34.579 32.600 0.117 0.000 1.659 314 M HN 0.952 nan 8.290 nan 0.000 0.445 315 A N 2.825 125.691 122.820 0.077 0.000 2.475 315 A HA 0.968 5.231 4.320 -0.094 0.000 0.301 315 A C -0.879 176.736 177.584 0.051 0.000 1.059 315 A CA -0.440 51.632 52.037 0.059 0.000 0.710 315 A CB 1.895 20.934 19.000 0.066 0.000 1.288 315 A HN 0.992 nan 8.150 nan 0.000 0.408 316 G N 0.732 109.553 108.800 0.034 0.000 2.659 316 G HA2 0.585 4.488 3.960 -0.094 0.000 0.296 316 G HA3 0.585 4.488 3.960 -0.094 0.000 0.296 316 G C -0.996 173.919 174.900 0.025 0.000 1.369 316 G CA -0.256 44.859 45.100 0.025 0.000 0.937 316 G HN 0.884 nan 8.290 nan 0.000 0.485 317 D N -0.508 119.907 120.400 0.025 0.000 2.440 317 D HA 0.270 4.854 4.640 -0.094 0.000 0.269 317 D C 0.176 176.479 176.300 0.005 0.000 1.249 317 D CA -0.549 53.462 54.000 0.020 0.000 1.055 317 D CB 1.285 42.094 40.800 0.015 0.000 1.104 317 D HN 0.246 nan 8.370 nan 0.000 0.561 318 R N -1.038 119.460 120.500 -0.003 0.000 2.509 318 R HA 0.161 4.444 4.340 -0.094 0.000 0.297 318 R C 0.547 176.840 176.300 -0.013 0.000 0.951 318 R CA -0.426 55.669 56.100 -0.009 0.000 1.103 318 R CB 0.079 30.371 30.300 -0.013 0.000 1.283 318 R HN 0.471 nan 8.270 nan 0.000 0.534 319 R N 1.815 122.307 120.500 -0.012 0.000 2.410 319 R HA 0.288 4.572 4.340 -0.094 0.000 0.288 319 R C -0.528 175.769 176.300 -0.005 0.000 1.051 319 R CA 0.039 56.130 56.100 -0.014 0.000 1.021 319 R CB 0.890 31.178 30.300 -0.019 0.000 1.032 319 R HN 0.057 nan 8.270 nan 0.000 0.481 320 S N 1.334 117.031 115.700 -0.005 0.000 2.536 320 S HA 0.563 4.977 4.470 -0.094 0.000 0.287 320 S C -0.801 173.797 174.600 -0.004 0.000 1.101 320 S CA -0.760 57.440 58.200 -0.001 0.000 0.950 320 S CB 1.995 65.196 63.200 0.002 0.000 1.056 320 S HN 0.708 nan 8.310 nan 0.000 0.481 321 T N -0.817 113.736 114.554 -0.002 0.000 2.907 321 T HA 0.597 4.890 4.350 -0.094 0.000 0.292 321 T C -0.964 173.735 174.700 -0.002 0.000 1.043 321 T CA -0.712 61.386 62.100 -0.003 0.000 1.003 321 T CB 1.749 70.615 68.868 -0.002 0.000 1.084 321 T HN 0.753 nan 8.240 nan 0.000 0.483 322 Q N 1.308 121.106 119.800 -0.003 0.000 2.456 322 Q HA 0.489 4.773 4.340 -0.094 0.000 0.252 322 Q C 0.899 176.898 176.000 -0.002 0.000 1.042 322 Q CA 0.238 56.039 55.803 -0.003 0.000 0.766 322 Q CB 0.034 28.770 28.738 -0.004 0.000 1.196 322 Q HN 1.300 nan 8.270 nan 0.000 0.504 323 G N 3.824 112.623 108.800 -0.001 0.000 2.565 323 G HA2 -0.398 3.505 3.960 -0.094 0.000 0.295 323 G HA3 -0.398 3.505 3.960 -0.094 0.000 0.295 323 G C 0.577 175.477 174.900 -0.001 0.000 1.165 323 G CA 0.393 45.493 45.100 -0.000 0.000 0.977 323 G HN 0.641 nan 8.290 nan 0.000 0.546 324 N N 0.813 119.511 118.700 -0.003 0.000 2.415 324 N HA 0.136 4.820 4.740 -0.094 0.000 0.176 324 N C 1.252 176.758 175.510 -0.008 0.000 1.042 324 N CA 0.561 53.608 53.050 -0.005 0.000 0.902 324 N CB -0.095 38.389 38.487 -0.005 0.000 0.986 324 N HN 0.561 nan 8.380 nan 0.000 0.447 325 M N 1.022 120.618 119.600 -0.007 0.000 2.200 325 M HA 0.192 4.616 4.480 -0.094 0.000 0.355 325 M C 0.083 176.377 176.300 -0.010 0.000 1.283 325 M CA -0.006 55.289 55.300 -0.009 0.000 1.124 325 M CB 1.206 33.802 32.600 -0.008 0.000 1.625 325 M HN -0.163 nan 8.290 nan 0.000 0.463 326 I N 2.652 123.214 120.570 -0.013 0.000 2.436 326 I HA -0.032 4.081 4.170 -0.094 0.000 0.289 326 I C 1.081 177.191 176.117 -0.012 0.000 1.083 326 I CA 0.183 61.474 61.300 -0.015 0.000 1.372 326 I CB 0.758 38.746 38.000 -0.020 0.000 1.408 326 I HN 0.841 nan 8.210 nan 0.000 0.516 327 S N 3.547 119.241 115.700 -0.010 0.000 2.523 327 S HA 0.378 4.792 4.470 -0.094 0.000 0.217 327 S C 0.525 175.121 174.600 -0.007 0.000 0.996 327 S CA -0.070 58.126 58.200 -0.007 0.000 0.921 327 S CB 0.656 63.853 63.200 -0.005 0.000 0.829 327 S HN 0.737 nan 8.310 nan 0.000 0.495 328 G N 0.321 109.116 108.800 -0.009 0.000 2.732 328 G HA2 0.558 4.461 3.960 -0.094 0.000 0.296 328 G HA3 0.558 4.461 3.960 -0.094 0.000 0.296 328 G C -0.444 174.447 174.900 -0.014 0.000 1.448 328 G CA -0.965 44.130 45.100 -0.008 0.000 0.911 328 G HN 0.101 nan 8.290 nan 0.000 0.528 329 R N -0.255 120.235 120.500 -0.017 0.000 2.509 329 R HA 0.198 4.481 4.340 -0.094 0.000 0.297 329 R C -0.019 176.266 176.300 -0.025 0.000 0.951 329 R CA 0.520 56.603 56.100 -0.028 0.000 1.103 329 R CB 0.992 31.270 30.300 -0.036 0.000 1.283 329 R HN 0.567 nan 8.270 nan 0.000 0.534 330 D N -0.811 119.582 120.400 -0.011 0.000 2.636 330 D HA 0.057 4.641 4.640 -0.094 0.000 0.270 330 D C -0.116 176.187 176.300 0.006 0.000 1.430 330 D CA -0.335 53.664 54.000 -0.003 0.000 0.796 330 D CB 0.245 41.047 40.800 0.003 0.000 1.117 330 D HN -0.250 nan 8.370 nan 0.000 0.480 331 V N 1.206 121.122 119.914 0.004 0.000 2.617 331 V HA 0.074 4.138 4.120 -0.094 0.000 0.304 331 V C 0.802 176.891 176.094 -0.008 0.000 1.040 331 V CA 0.096 62.401 62.300 0.010 0.000 1.149 331 V CB 0.276 32.105 31.823 0.009 0.000 0.914 331 V HN 0.168 nan 8.190 nan 0.000 0.487 332 R N 4.244 124.735 120.500 -0.015 0.000 2.255 332 R HA 0.416 4.699 4.340 -0.094 0.000 0.326 332 R C 0.246 176.399 176.300 -0.246 0.000 0.986 332 R CA -0.497 55.539 56.100 -0.106 0.000 0.847 332 R CB 1.336 31.586 30.300 -0.083 0.000 1.111 332 R HN 0.653 nan 8.270 nan 0.000 0.452 333 K N 1.014 121.251 120.400 -0.272 0.000 2.402 333 K HA 0.177 4.441 4.320 -0.094 0.000 0.204 333 K C -0.249 176.144 176.600 -0.344 0.000 1.056 333 K CA 0.089 56.229 56.287 -0.244 0.000 1.069 333 K CB 1.344 33.801 32.500 -0.073 0.000 0.888 333 K HN 0.187 nan 8.250 nan 0.000 0.546 334 V N 2.233 121.877 119.914 -0.450 0.000 2.378 334 V HA 0.325 4.389 4.120 -0.094 0.000 0.288 334 V C -1.246 174.624 176.094 -0.373 0.000 1.016 334 V CA -0.822 61.310 62.300 -0.279 0.000 0.840 334 V CB 0.497 32.261 31.823 -0.098 0.000 0.994 334 V HN 0.054 nan 8.190 nan 0.000 0.431 335 Y N 3.841 124.189 120.300 0.080 0.000 2.376 335 Y HA 0.571 5.136 4.550 0.024 0.000 0.340 335 Y C 0.358 176.309 175.900 0.085 0.000 0.965 335 Y CA -1.194 56.952 58.100 0.077 0.000 1.078 335 Y CB 1.680 40.188 38.460 0.081 0.000 1.193 335 Y HN 0.466 nan 8.280 nan 0.000 0.452 336 I N 3.314 124.021 120.570 0.228 0.000 2.505 336 I HA 0.016 4.129 4.170 -0.094 0.000 0.287 336 I C 0.859 177.065 176.117 0.150 0.000 1.104 336 I CA 0.405 61.798 61.300 0.155 0.000 1.387 336 I CB 0.768 38.825 38.000 0.096 0.000 1.404 336 I HN 0.836 nan 8.210 nan 0.000 0.528 337 T N 0.295 114.936 114.554 0.146 0.000 3.015 337 T HA 0.131 4.424 4.350 -0.094 0.000 0.250 337 T C 0.162 174.871 174.700 0.015 0.000 1.057 337 T CA -0.037 62.124 62.100 0.102 0.000 1.066 337 T CB 0.053 69.036 68.868 0.193 0.000 0.959 337 T HN 0.725 nan 8.240 nan 0.000 0.488 338 D N -0.346 120.079 120.400 0.042 0.000 2.946 338 D HA 0.191 4.774 4.640 -0.094 0.000 0.337 338 D C -0.342 175.969 176.300 0.018 0.000 1.332 338 D CA -0.585 53.428 54.000 0.022 0.000 0.935 338 D CB 0.107 40.915 40.800 0.014 0.000 1.440 338 D HN -0.247 nan 8.370 nan 0.000 0.540 339 D N -1.374 119.021 120.400 -0.008 0.000 2.265 339 D HA -0.092 4.491 4.640 -0.094 0.000 0.208 339 D C 0.226 176.287 176.300 -0.398 0.000 0.977 339 D CA 1.396 55.282 54.000 -0.191 0.000 0.871 339 D CB -0.010 40.675 40.800 -0.193 0.000 0.925 339 D HN 0.353 nan 8.370 nan 0.000 0.485 340 Y N -1.008 119.342 120.300 0.083 0.000 2.738 340 Y HA 0.178 4.671 4.550 -0.095 0.000 0.249 340 Y C 0.268 176.269 175.900 0.169 0.000 1.157 340 Y CA -0.416 57.756 58.100 0.121 0.000 1.189 340 Y CB 0.735 39.279 38.460 0.141 0.000 1.262 340 Y HN -0.206 nan 8.280 nan 0.000 0.554 341 T N -1.693 113.010 114.554 0.249 0.000 2.900 341 T HA 0.919 5.212 4.350 -0.094 0.000 0.303 341 T C -0.804 174.023 174.700 0.210 0.000 1.142 341 T CA -0.785 61.477 62.100 0.271 0.000 1.007 341 T CB 2.213 71.262 68.868 0.301 0.000 1.156 341 T HN 0.087 nan 8.240 nan 0.000 0.490 342 A N 1.354 124.308 122.820 0.224 0.000 2.475 342 A HA 0.840 5.103 4.320 -0.094 0.000 0.301 342 A C -0.365 177.343 177.584 0.207 0.000 1.059 342 A CA -0.906 51.250 52.037 0.198 0.000 0.710 342 A CB 1.833 20.927 19.000 0.157 0.000 1.288 342 A HN 0.919 nan 8.150 nan 0.000 0.408 343 T N 0.982 115.660 114.554 0.207 0.000 2.812 343 T HA 0.656 4.950 4.350 -0.094 0.000 0.282 343 T C 0.101 174.890 174.700 0.149 0.000 0.990 343 T CA -0.087 62.114 62.100 0.169 0.000 0.960 343 T CB 1.658 70.621 68.868 0.158 0.000 0.948 343 T HN 1.147 nan 8.240 nan 0.000 0.438 344 G N 2.322 111.189 108.800 0.111 0.000 2.415 344 G HA2 0.733 4.637 3.960 -0.094 0.000 0.327 344 G HA3 0.733 4.637 3.960 -0.094 0.000 0.327 344 G C -0.914 174.044 174.900 0.096 0.000 1.182 344 G CA -0.637 44.511 45.100 0.080 0.000 0.924 344 G HN 0.737 nan 8.290 nan 0.000 0.470 345 I N 1.402 122.031 120.570 0.099 0.000 2.499 345 I HA 0.561 4.675 4.170 -0.094 0.000 0.288 345 I C 0.200 176.372 176.117 0.092 0.000 1.048 345 I CA -0.921 60.451 61.300 0.120 0.000 1.062 345 I CB 2.282 40.389 38.000 0.179 0.000 1.238 345 I HN 0.566 nan 8.210 nan 0.000 0.426 346 A N 4.373 127.246 122.820 0.089 0.000 2.324 346 A HA 0.997 5.260 4.320 -0.094 0.000 0.330 346 A C 0.250 177.871 177.584 0.061 0.000 1.165 346 A CA 0.160 52.237 52.037 0.067 0.000 0.813 346 A CB 1.266 20.305 19.000 0.064 0.000 1.197 346 A HN 1.156 nan 8.150 nan 0.000 0.484 347 G N -0.182 108.642 108.800 0.039 0.000 2.342 347 G HA2 0.183 4.086 3.960 -0.094 0.000 0.220 347 G HA3 0.183 4.086 3.960 -0.094 0.000 0.220 347 G C -0.145 174.755 174.900 0.001 0.000 1.243 347 G CA -0.304 44.810 45.100 0.023 0.000 1.083 347 G HN 1.292 nan 8.290 nan 0.000 0.500 348 T N 1.878 116.419 114.554 -0.020 0.000 2.750 348 T HA 0.379 4.673 4.350 -0.094 0.000 0.277 348 T C 1.890 176.558 174.700 -0.053 0.000 0.996 348 T CA 1.285 63.360 62.100 -0.040 0.000 1.195 348 T CB 0.892 69.723 68.868 -0.062 0.000 0.963 348 T HN 1.750 nan 8.240 nan 0.000 0.516 349 A N 4.579 127.381 122.820 -0.031 0.000 1.873 349 A HA -0.091 4.173 4.320 -0.094 0.000 0.218 349 A C 2.617 180.174 177.584 -0.044 0.000 1.193 349 A CA 1.997 54.022 52.037 -0.019 0.000 0.629 349 A CB -1.226 17.771 19.000 -0.005 0.000 0.826 349 A HN 0.975 nan 8.150 nan 0.000 0.447 350 A N -0.880 121.904 122.820 -0.061 0.000 1.917 350 A HA -0.052 4.211 4.320 -0.094 0.000 0.219 350 A C 2.254 179.749 177.584 -0.148 0.000 1.182 350 A CA 2.077 54.065 52.037 -0.081 0.000 0.633 350 A CB -0.983 17.974 19.000 -0.071 0.000 0.819 350 A HN 0.494 nan 8.150 nan 0.000 0.448 351 V N -0.387 119.398 119.914 -0.215 0.000 2.379 351 V HA -0.180 3.883 4.120 -0.094 0.000 0.245 351 V C 3.029 178.804 176.094 -0.531 0.000 1.044 351 V CA 1.732 63.770 62.300 -0.437 0.000 1.036 351 V CB -1.254 30.284 31.823 -0.474 0.000 0.664 351 V HN 0.624 nan 8.190 nan 0.000 0.453 352 A N 0.088 122.755 122.820 -0.256 0.000 1.883 352 A HA -0.173 4.090 4.320 -0.094 0.000 0.217 352 A C 2.400 179.996 177.584 0.019 0.000 1.186 352 A CA 2.236 54.231 52.037 -0.070 0.000 0.624 352 A CB -0.759 18.264 19.000 0.038 0.000 0.822 352 A HN 0.329 nan 8.150 nan 0.000 0.444 353 V N 0.028 119.939 119.914 -0.005 0.000 2.343 353 V HA -0.276 3.787 4.120 -0.094 0.000 0.247 353 V C 2.416 178.480 176.094 -0.050 0.000 1.051 353 V CA 2.260 64.553 62.300 -0.012 0.000 1.036 353 V CB -0.919 30.893 31.823 -0.018 0.000 0.654 353 V HN 0.624 nan 8.190 nan 0.000 0.451 354 E N -0.421 119.732 120.200 -0.079 0.000 2.070 354 E HA -0.230 4.063 4.350 -0.094 0.000 0.197 354 E C 2.201 178.854 176.600 0.089 0.000 1.004 354 E CA 1.677 58.050 56.400 -0.046 0.000 0.805 354 E CB -0.223 29.409 29.700 -0.113 0.000 0.744 354 E HN 0.500 nan 8.360 nan 0.000 0.451 355 F N 0.731 120.664 119.950 -0.028 0.000 2.046 355 F HA -0.214 4.247 4.527 -0.109 0.000 0.297 355 F C 2.522 178.322 175.800 0.001 0.000 1.123 355 F CA 1.142 59.119 58.000 -0.038 0.000 1.199 355 F CB -1.376 37.579 39.000 -0.074 0.000 0.972 355 F HN 0.011 nan 8.300 nan 0.000 0.474 356 A N -0.421 122.528 122.820 0.214 0.000 1.908 356 A HA -0.230 4.033 4.320 -0.094 0.000 0.218 356 A C 2.417 180.022 177.584 0.033 0.000 1.181 356 A CA 1.958 54.072 52.037 0.127 0.000 0.627 356 A CB -0.802 18.223 19.000 0.042 0.000 0.818 356 A HN 0.325 nan 8.150 nan 0.000 0.445 357 R N -1.281 119.192 120.500 -0.046 0.000 2.062 357 R HA -0.071 4.212 4.340 -0.094 0.000 0.231 357 R C 2.102 178.405 176.300 0.005 0.000 1.136 357 R CA 1.504 57.565 56.100 -0.066 0.000 0.948 357 R CB -0.393 29.854 30.300 -0.089 0.000 0.845 357 R HN 0.442 nan 8.270 nan 0.000 0.430 358 L N 0.004 121.258 121.223 0.052 0.000 2.093 358 L HA -0.171 4.112 4.340 -0.094 0.000 0.208 358 L C 1.935 178.857 176.870 0.087 0.000 1.085 358 L CA 1.691 56.566 54.840 0.059 0.000 0.755 358 L CB -0.800 41.311 42.059 0.087 0.000 0.904 358 L HN 0.213 nan 8.230 nan 0.000 0.435 359 Y N 0.234 120.523 120.300 -0.019 0.000 2.145 359 Y HA -0.196 4.284 4.550 -0.117 0.000 0.286 359 Y C 2.403 178.286 175.900 -0.028 0.000 1.145 359 Y CA 1.638 59.709 58.100 -0.047 0.000 1.148 359 Y CB -0.721 37.693 38.460 -0.076 0.000 0.981 359 Y HN 0.233 nan 8.280 nan 0.000 0.507 360 A N -0.755 122.031 122.820 -0.056 0.000 1.902 360 A HA -0.146 4.117 4.320 -0.094 0.000 0.217 360 A C 2.394 179.920 177.584 -0.097 0.000 1.181 360 A CA 1.971 53.934 52.037 -0.122 0.000 0.623 360 A CB -1.320 17.660 19.000 -0.033 0.000 0.818 360 A HN 0.329 nan 8.150 nan 0.000 0.443 361 V N -0.006 119.878 119.914 -0.050 0.000 2.295 361 V HA -0.286 3.777 4.120 -0.094 0.000 0.246 361 V C 2.545 178.632 176.094 -0.012 0.000 1.049 361 V CA 2.397 64.682 62.300 -0.025 0.000 1.024 361 V CB -0.687 31.120 31.823 -0.028 0.000 0.648 361 V HN 0.805 nan 8.190 nan 0.000 0.447 362 E N -0.317 119.856 120.200 -0.046 0.000 2.077 362 E HA -0.244 4.050 4.350 -0.094 0.000 0.193 362 E C 2.178 178.780 176.600 0.003 0.000 0.989 362 E CA 1.248 57.639 56.400 -0.015 0.000 0.800 362 E CB -0.076 29.609 29.700 -0.025 0.000 0.746 362 E HN 0.357 nan 8.360 nan 0.000 0.452 363 L N 1.441 122.569 121.223 -0.158 0.000 2.012 363 L HA -0.177 4.107 4.340 -0.094 0.000 0.210 363 L C 2.373 179.246 176.870 0.005 0.000 1.073 363 L CA 2.030 56.778 54.840 -0.154 0.000 0.748 363 L CB -0.862 41.006 42.059 -0.318 0.000 0.891 363 L HN 0.253 nan 8.230 nan 0.000 0.431 364 E N -1.909 118.296 120.200 0.009 0.000 2.152 364 E HA -0.257 4.036 4.350 -0.094 0.000 0.192 364 E C 2.171 178.821 176.600 0.084 0.000 0.983 364 E CA 0.740 57.166 56.400 0.044 0.000 0.818 364 E CB 0.030 29.745 29.700 0.024 0.000 0.758 364 E HN 0.581 nan 8.360 nan 0.000 0.467 365 H N -0.766 118.311 119.070 0.012 0.000 2.321 365 H HA -0.207 4.295 4.556 -0.090 0.000 0.300 365 H C 1.801 177.148 175.328 0.031 0.000 1.087 365 H CA 2.272 58.330 56.048 0.015 0.000 1.319 365 H CB -0.381 29.390 29.762 0.016 0.000 1.379 365 H HN 0.276 nan 8.280 nan 0.000 0.501 366 Y N 1.135 121.436 120.300 0.002 0.000 2.128 366 Y HA -0.240 4.252 4.550 -0.097 0.000 0.284 366 Y C 2.732 178.587 175.900 -0.075 0.000 1.154 366 Y CA 2.184 60.252 58.100 -0.054 0.000 1.149 366 Y CB -0.263 38.187 38.460 -0.016 0.000 0.976 366 Y HN 0.433 nan 8.280 nan 0.000 0.505 367 E N 0.173 120.458 120.200 0.141 0.000 2.085 367 E HA -0.261 4.033 4.350 -0.094 0.000 0.194 367 E C 1.997 178.564 176.600 -0.055 0.000 0.994 367 E CA 1.741 58.182 56.400 0.070 0.000 0.801 367 E CB -0.099 29.650 29.700 0.083 0.000 0.743 367 E HN 0.488 nan 8.360 nan 0.000 0.453 368 K N -0.058 120.292 120.400 -0.084 0.000 2.217 368 K HA -0.052 4.211 4.320 -0.094 0.000 0.202 368 K C 2.223 178.714 176.600 -0.182 0.000 1.051 368 K CA 0.662 56.883 56.287 -0.111 0.000 0.952 368 K CB 0.066 32.513 32.500 -0.089 0.000 0.736 368 K HN 0.239 nan 8.250 nan 0.000 0.453 369 L N 0.667 121.715 121.223 -0.293 0.000 2.095 369 L HA -0.093 4.190 4.340 -0.094 0.000 0.204 369 L C 1.787 178.479 176.870 -0.296 0.000 1.080 369 L CA 0.959 55.606 54.840 -0.322 0.000 0.759 369 L CB 0.027 41.826 42.059 -0.434 0.000 0.914 369 L HN 0.091 nan 8.230 nan 0.000 0.439 370 E N -0.683 119.288 120.200 -0.382 0.000 2.489 370 E HA 0.128 4.422 4.350 -0.094 0.000 0.204 370 E C 1.492 177.993 176.600 -0.165 0.000 1.006 370 E CA 0.737 56.929 56.400 -0.347 0.000 0.936 370 E CB 0.890 30.196 29.700 -0.657 0.000 1.002 370 E HN 0.407 nan 8.360 nan 0.000 0.488 371 G N 1.065 109.793 108.800 -0.120 0.000 2.205 371 G HA2 -0.269 3.635 3.960 -0.094 0.000 0.261 371 G HA3 -0.269 3.635 3.960 -0.094 0.000 0.261 371 G C 0.257 175.160 174.900 0.005 0.000 0.980 371 G CA 0.579 45.651 45.100 -0.047 0.000 0.632 371 G HN 0.292 nan 8.290 nan 0.000 0.533 372 V N 0.869 120.804 119.914 0.035 0.000 3.007 372 V HA 0.808 4.871 4.120 -0.094 0.000 0.311 372 V C -2.411 173.797 176.094 0.190 0.000 1.120 372 V CA -1.877 60.487 62.300 0.107 0.000 0.980 372 V CB 2.466 34.361 31.823 0.120 0.000 1.033 372 V HN 0.037 nan 8.190 nan 0.000 0.429 373 P HA 0.291 nan 4.420 nan 0.000 0.274 373 P C -0.798 176.563 177.300 0.101 0.000 1.237 373 P CA -0.441 62.748 63.100 0.149 0.000 0.793 373 P CB 0.372 32.122 31.700 0.083 0.000 0.977 374 L N 1.743 122.926 121.223 -0.065 0.000 2.506 374 L HA 0.058 4.341 4.340 -0.094 0.000 0.281 374 L C 1.291 178.071 176.870 -0.150 0.000 1.228 374 L CA 0.747 55.417 54.840 -0.283 0.000 0.850 374 L CB -0.885 40.918 42.059 -0.427 0.000 1.110 374 L HN 0.547 nan 8.230 nan 0.000 0.496 375 T N -0.152 114.324 114.554 -0.129 0.000 2.802 375 T HA -0.003 4.291 4.350 -0.094 0.000 0.305 375 T C 1.205 175.851 174.700 -0.089 0.000 1.053 375 T CA -0.081 61.963 62.100 -0.093 0.000 1.058 375 T CB 0.121 68.976 68.868 -0.022 0.000 0.988 375 T HN 0.393 nan 8.240 nan 0.000 0.539 376 F N 1.611 121.454 119.950 -0.179 0.000 2.134 376 F HA 0.045 4.516 4.527 -0.093 0.000 0.299 376 F C 2.624 178.335 175.800 -0.148 0.000 1.097 376 F CA 1.608 59.523 58.000 -0.142 0.000 1.264 376 F CB -1.065 37.855 39.000 -0.133 0.000 1.001 376 F HN 0.783 nan 8.300 nan 0.000 0.479 377 A N 0.285 123.040 122.820 -0.108 0.000 1.892 377 A HA -0.153 4.111 4.320 -0.094 0.000 0.218 377 A C 2.544 179.929 177.584 -0.332 0.000 1.188 377 A CA 1.947 53.840 52.037 -0.241 0.000 0.631 377 A CB -1.834 17.091 19.000 -0.124 0.000 0.822 377 A HN 0.499 nan 8.150 nan 0.000 0.447 378 G N -0.385 108.262 108.800 -0.255 0.000 2.440 378 G HA2 -0.268 3.635 3.960 -0.094 0.000 0.218 378 G HA3 -0.268 3.635 3.960 -0.094 0.000 0.218 378 G C 1.664 176.388 174.900 -0.293 0.000 1.154 378 G CA 1.183 46.121 45.100 -0.269 0.000 0.767 378 G HN 0.611 nan 8.290 nan 0.000 0.552 379 K N -0.040 120.163 120.400 -0.328 0.000 2.063 379 K HA 0.004 4.267 4.320 -0.094 0.000 0.208 379 K C 2.437 178.892 176.600 -0.242 0.000 1.048 379 K CA 1.035 57.164 56.287 -0.264 0.000 0.928 379 K CB -0.265 32.047 32.500 -0.313 0.000 0.713 379 K HN 0.341 nan 8.250 nan 0.000 0.442 380 I N 1.436 121.716 120.570 -0.483 0.000 2.179 380 I HA -0.307 3.807 4.170 -0.094 0.000 0.242 380 I C 2.293 178.199 176.117 -0.352 0.000 1.088 380 I CA 1.110 62.152 61.300 -0.429 0.000 1.357 380 I CB -0.400 37.165 38.000 -0.724 0.000 1.051 380 I HN 0.212 nan 8.210 nan 0.000 0.409 381 N N 0.959 119.415 118.700 -0.405 0.000 2.104 381 N HA -0.177 4.507 4.740 -0.094 0.000 0.190 381 N C 1.947 177.369 175.510 -0.146 0.000 1.024 381 N CA 1.393 54.273 53.050 -0.283 0.000 0.853 381 N CB -0.043 38.311 38.487 -0.222 0.000 1.008 381 N HN 0.098 nan 8.380 nan 0.000 0.424 382 R N 0.032 120.462 120.500 -0.117 0.000 2.081 382 R HA -0.084 4.200 4.340 -0.094 0.000 0.235 382 R C 1.947 178.198 176.300 -0.083 0.000 1.131 382 R CA 0.568 56.642 56.100 -0.043 0.000 0.960 382 R CB -1.124 29.185 30.300 0.015 0.000 0.856 382 R HN 0.300 nan 8.270 nan 0.000 0.436 383 L N 0.902 122.010 121.223 -0.191 0.000 2.046 383 L HA -0.039 4.244 4.340 -0.094 0.000 0.208 383 L C 2.213 178.742 176.870 -0.569 0.000 1.077 383 L CA 1.914 56.361 54.840 -0.655 0.000 0.747 383 L CB -0.866 40.520 42.059 -1.122 0.000 0.896 383 L HN 0.130 nan 8.230 nan 0.000 0.432 384 A N -0.364 122.320 122.820 -0.228 0.000 1.902 384 A HA -0.190 4.074 4.320 -0.094 0.000 0.217 384 A C 2.292 179.857 177.584 -0.032 0.000 1.181 384 A CA 2.082 54.142 52.037 0.037 0.000 0.623 384 A CB -0.845 18.335 19.000 0.300 0.000 0.818 384 A HN 0.482 nan 8.150 nan 0.000 0.443 385 I N -0.911 119.630 120.570 -0.049 0.000 2.226 385 I HA -0.294 3.819 4.170 -0.094 0.000 0.245 385 I C 2.715 178.790 176.117 -0.070 0.000 1.100 385 I CA 1.819 63.101 61.300 -0.030 0.000 1.374 385 I CB -0.204 37.786 38.000 -0.017 0.000 1.057 385 I HN 0.482 nan 8.210 nan 0.000 0.413 386 M N 0.257 119.765 119.600 -0.154 0.000 2.117 386 M HA -0.199 4.225 4.480 -0.094 0.000 0.262 386 M C 2.264 178.421 176.300 -0.238 0.000 1.065 386 M CA 1.785 56.974 55.300 -0.185 0.000 1.114 386 M CB 0.024 32.453 32.600 -0.285 0.000 1.361 386 M HN 0.041 nan 8.290 nan 0.000 0.408 387 V N 0.438 120.108 119.914 -0.407 0.000 2.343 387 V HA -0.274 3.790 4.120 -0.094 0.000 0.247 387 V C 2.421 178.510 176.094 -0.008 0.000 1.051 387 V CA 2.278 64.408 62.300 -0.283 0.000 1.036 387 V CB -0.930 30.714 31.823 -0.299 0.000 0.654 387 V HN 0.565 nan 8.190 nan 0.000 0.451 388 R N 0.684 121.180 120.500 -0.007 0.000 2.096 388 R HA -0.117 4.167 4.340 -0.094 0.000 0.235 388 R C 2.257 178.586 176.300 0.049 0.000 1.127 388 R CA 1.706 57.829 56.100 0.039 0.000 0.968 388 R CB -0.816 29.509 30.300 0.042 0.000 0.861 388 R HN 0.497 nan 8.270 nan 0.000 0.440 389 G N -0.099 108.727 108.800 0.044 0.000 2.479 389 G HA2 -0.312 3.592 3.960 -0.094 0.000 0.220 389 G HA3 -0.312 3.592 3.960 -0.094 0.000 0.220 389 G C 1.200 176.151 174.900 0.084 0.000 1.115 389 G CA 0.942 46.077 45.100 0.059 0.000 0.757 389 G HN 0.423 nan 8.290 nan 0.000 0.560 390 N N -0.485 118.291 118.700 0.128 0.000 2.280 390 N HA 0.089 4.772 4.740 -0.094 0.000 0.192 390 N C 1.792 177.356 175.510 0.091 0.000 1.109 390 N CA -0.214 52.917 53.050 0.134 0.000 0.855 390 N CB -0.017 38.621 38.487 0.252 0.000 0.974 390 N HN 0.150 nan 8.380 nan 0.000 0.482 391 L N 0.720 121.989 121.223 0.077 0.000 2.013 391 L HA -0.065 4.218 4.340 -0.094 0.000 0.212 391 L C 2.032 178.926 176.870 0.041 0.000 1.073 391 L CA 2.123 56.998 54.840 0.058 0.000 0.753 391 L CB -1.192 40.896 42.059 0.048 0.000 0.890 391 L HN 0.190 nan 8.230 nan 0.000 0.432 392 A N -0.459 122.382 122.820 0.034 0.000 1.865 392 A HA -0.181 4.082 4.320 -0.094 0.000 0.217 392 A C 2.468 180.063 177.584 0.018 0.000 1.191 392 A CA 2.415 54.466 52.037 0.023 0.000 0.623 392 A CB -1.367 17.645 19.000 0.020 0.000 0.826 392 A HN 0.632 nan 8.150 nan 0.000 0.444 393 A N -0.368 122.463 122.820 0.018 0.000 1.933 393 A HA 0.161 4.425 4.320 -0.094 0.000 0.218 393 A C 2.503 180.091 177.584 0.007 0.000 1.175 393 A CA 2.137 54.178 52.037 0.006 0.000 0.628 393 A CB -1.018 17.980 19.000 -0.003 0.000 0.814 393 A HN 1.139 nan 8.150 nan 0.000 0.444 394 A N -0.663 122.169 122.820 0.021 0.000 1.933 394 A HA -0.129 4.134 4.320 -0.094 0.000 0.218 394 A C 2.189 179.784 177.584 0.019 0.000 1.175 394 A CA 1.802 53.853 52.037 0.024 0.000 0.628 394 A CB -0.521 18.508 19.000 0.048 0.000 0.814 394 A HN 0.525 nan 8.150 nan 0.000 0.444 395 M N -0.534 119.077 119.600 0.019 0.000 2.460 395 M HA -0.103 4.320 4.480 -0.094 0.000 0.263 395 M C 1.402 177.707 176.300 0.009 0.000 1.071 395 M CA 0.821 56.129 55.300 0.014 0.000 1.096 395 M CB -0.002 32.607 32.600 0.015 0.000 1.408 395 M HN 0.380 nan 8.290 nan 0.000 0.463 396 Q N -0.679 119.124 119.800 0.006 0.000 2.320 396 Q HA 0.187 4.471 4.340 -0.094 0.000 0.201 396 Q C 1.227 177.226 176.000 -0.001 0.000 0.910 396 Q CA 0.792 56.596 55.803 0.002 0.000 0.946 396 Q CB 0.907 29.644 28.738 -0.001 0.000 1.062 396 Q HN 0.692 nan 8.270 nan 0.000 0.503 397 G N 0.867 109.667 108.800 0.000 0.000 2.179 397 G HA2 -0.217 3.686 3.960 -0.094 0.000 0.220 397 G HA3 -0.217 3.686 3.960 -0.094 0.000 0.220 397 G C 0.281 175.175 174.900 -0.009 0.000 0.990 397 G CA -0.365 44.734 45.100 -0.002 0.000 0.646 397 G HN 0.320 nan 8.290 nan 0.000 0.517 398 L N 1.385 122.600 121.223 -0.015 0.000 2.648 398 L HA 0.519 4.803 4.340 -0.094 0.000 0.238 398 L C 0.413 177.263 176.870 -0.034 0.000 1.316 398 L CA -0.459 54.361 54.840 -0.034 0.000 1.241 398 L CB 0.210 42.242 42.059 -0.046 0.000 1.499 398 L HN 0.257 nan 8.230 nan 0.000 0.411 399 L N 1.786 123.001 121.223 -0.013 0.000 2.295 399 L HA 0.817 5.101 4.340 -0.094 0.000 0.285 399 L C -0.201 176.678 176.870 0.014 0.000 1.035 399 L CA 0.049 54.897 54.840 0.013 0.000 0.806 399 L CB 1.387 43.463 42.059 0.028 0.000 1.214 399 L HN 0.278 nan 8.230 nan 0.000 0.426 400 A N 6.032 128.885 122.820 0.054 0.000 2.455 400 A HA 0.768 5.031 4.320 -0.094 0.000 0.300 400 A C -1.660 176.061 177.584 0.229 0.000 1.040 400 A CA -0.529 51.562 52.037 0.090 0.000 0.697 400 A CB 1.190 20.169 19.000 -0.034 0.000 1.265 400 A HN 0.684 nan 8.150 nan 0.000 0.407 401 L N 3.094 124.423 121.223 0.176 0.000 2.349 401 L HA 0.517 4.800 4.340 -0.094 0.000 0.278 401 L C -2.543 174.411 176.870 0.141 0.000 0.996 401 L CA -2.022 52.916 54.840 0.163 0.000 0.825 401 L CB 2.639 44.778 42.059 0.134 0.000 1.243 401 L HN 0.449 nan 8.230 nan 0.000 0.412 402 P HA 0.375 nan 4.420 nan 0.000 0.284 402 P C -1.229 176.163 177.300 0.153 0.000 1.258 402 P CA -0.620 62.486 63.100 0.011 0.000 0.824 402 P CB 1.494 32.994 31.700 -0.332 0.000 1.038 403 L N 2.570 123.885 121.223 0.153 0.000 2.362 403 L HA 0.589 4.873 4.340 -0.094 0.000 0.275 403 L C -1.434 175.561 176.870 0.208 0.000 0.998 403 L CA -0.843 54.130 54.840 0.221 0.000 0.820 403 L CB 1.459 43.614 42.059 0.159 0.000 1.270 403 L HN 0.158 nan 8.230 nan 0.000 0.415 404 L N 5.112 126.514 121.223 0.298 0.000 2.313 404 L HA 0.914 5.198 4.340 -0.094 0.000 0.283 404 L C -0.673 176.364 176.870 0.278 0.000 1.013 404 L CA -0.090 54.917 54.840 0.277 0.000 0.816 404 L CB 1.387 43.654 42.059 0.347 0.000 1.236 404 L HN 0.764 nan 8.230 nan 0.000 0.419 405 A N 3.332 126.307 122.820 0.259 0.000 2.342 405 A HA 0.969 5.233 4.320 -0.094 0.000 0.323 405 A C -0.250 177.507 177.584 0.289 0.000 1.125 405 A CA 0.126 52.309 52.037 0.243 0.000 0.785 405 A CB 1.352 20.465 19.000 0.188 0.000 1.221 405 A HN 0.984 nan 8.150 nan 0.000 0.463 406 G N -0.646 108.297 108.800 0.237 0.000 2.660 406 G HA2 0.520 4.424 3.960 -0.094 0.000 0.290 406 G HA3 0.520 4.424 3.960 -0.094 0.000 0.290 406 G C -2.114 172.809 174.900 0.038 0.000 1.432 406 G CA -0.414 44.824 45.100 0.230 0.000 0.807 406 G HN 0.918 nan 8.290 nan 0.000 0.485 407 Y N 1.006 121.289 120.300 -0.029 0.000 2.326 407 Y HA 0.511 5.004 4.550 -0.096 0.000 0.331 407 Y C -0.836 174.919 175.900 -0.242 0.000 0.962 407 Y CA -0.906 57.127 58.100 -0.111 0.000 1.167 407 Y CB 2.051 40.561 38.460 0.083 0.000 1.148 407 Y HN 0.457 nan 8.280 nan 0.000 0.463 408 D N 6.791 126.783 120.400 -0.680 0.000 2.393 408 D HA 0.074 4.658 4.640 -0.094 0.000 0.232 408 D C 1.271 177.288 176.300 -0.472 0.000 1.192 408 D CA -0.134 53.544 54.000 -0.536 0.000 0.882 408 D CB 0.415 40.896 40.800 -0.532 0.000 1.038 408 D HN 0.717 nan 8.370 nan 0.000 0.499 409 I N 1.217 121.587 120.570 -0.334 0.000 2.756 409 I HA -0.147 3.966 4.170 -0.094 0.000 0.262 409 I C 0.635 176.794 176.117 0.070 0.000 1.225 409 I CA 0.854 62.061 61.300 -0.155 0.000 1.472 409 I CB -0.259 37.584 38.000 -0.262 0.000 1.094 409 I HN 0.223 nan 8.210 nan 0.000 0.454 410 H N 1.788 120.768 119.070 -0.149 0.000 2.539 410 H HA 0.480 4.981 4.556 -0.092 0.000 0.269 410 H C 1.218 176.479 175.328 -0.112 0.000 0.980 410 H CA -0.458 55.531 56.048 -0.099 0.000 1.152 410 H CB -0.386 29.338 29.762 -0.063 0.000 1.407 410 H HN 0.430 nan 8.280 nan 0.000 0.564 411 A N 0.318 123.100 122.820 -0.063 0.000 2.483 411 A HA 0.172 4.435 4.320 -0.094 0.000 0.238 411 A C 1.447 178.984 177.584 -0.079 0.000 1.070 411 A CA 0.323 52.292 52.037 -0.113 0.000 0.770 411 A CB 0.407 19.264 19.000 -0.237 0.000 1.008 411 A HN 0.356 nan 8.150 nan 0.000 0.497 412 S N 0.277 115.939 115.700 -0.063 0.000 2.345 412 S HA -0.102 4.311 4.470 -0.094 0.000 0.220 412 S C 0.761 175.333 174.600 -0.047 0.000 1.031 412 S CA 1.582 59.755 58.200 -0.045 0.000 0.996 412 S CB -0.206 62.973 63.200 -0.035 0.000 0.882 412 S HN 0.890 nan 8.310 nan 0.000 0.445 413 D N 1.457 121.820 120.400 -0.062 0.000 2.443 413 D HA 0.315 4.898 4.640 -0.094 0.000 0.221 413 D C -2.156 174.100 176.300 -0.074 0.000 1.097 413 D CA -2.606 51.364 54.000 -0.051 0.000 0.865 413 D CB 1.355 42.130 40.800 -0.043 0.000 1.034 413 D HN -0.084 nan 8.370 nan 0.000 0.511 414 P HA -0.144 nan 4.420 nan 0.000 0.219 414 P C 1.284 178.596 177.300 0.020 0.000 1.146 414 P CA 0.779 63.880 63.100 0.002 0.000 0.808 414 P CB 0.340 32.093 31.700 0.089 0.000 0.779 415 Q N -0.356 119.446 119.800 0.003 0.000 2.124 415 Q HA -0.072 4.211 4.340 -0.094 0.000 0.202 415 Q C 1.485 177.462 176.000 -0.039 0.000 0.977 415 Q CA 1.819 57.623 55.803 0.003 0.000 0.850 415 Q CB -0.633 28.109 28.738 0.006 0.000 0.901 415 Q HN 0.364 nan 8.270 nan 0.000 0.429 416 S N -1.804 113.850 115.700 -0.076 0.000 2.651 416 S HA 0.505 4.919 4.470 -0.094 0.000 0.246 416 S C 1.057 175.540 174.600 -0.195 0.000 1.039 416 S CA 0.133 58.271 58.200 -0.103 0.000 1.013 416 S CB 0.822 63.981 63.200 -0.067 0.000 0.861 416 S HN 0.223 nan 8.310 nan 0.000 0.485 417 A N 1.193 123.826 122.820 -0.312 0.000 2.206 417 A HA 0.530 4.793 4.320 -0.094 0.000 0.211 417 A C 1.354 178.571 177.584 -0.612 0.000 1.158 417 A CA 0.270 51.960 52.037 -0.579 0.000 0.761 417 A CB -0.847 17.547 19.000 -1.010 0.000 0.801 417 A HN 0.693 nan 8.150 nan 0.000 0.473 418 G N 0.110 108.704 108.800 -0.343 0.000 2.432 418 G HA2 0.434 4.337 3.960 -0.094 0.000 0.239 418 G HA3 0.434 4.337 3.960 -0.094 0.000 0.239 418 G C -0.116 174.645 174.900 -0.230 0.000 1.291 418 G CA -0.348 44.630 45.100 -0.203 0.000 0.863 418 G HN 0.266 nan 8.290 nan 0.000 0.560 419 R N 1.012 121.381 120.500 -0.218 0.000 2.628 419 R HA 0.475 4.758 4.340 -0.094 0.000 0.288 419 R C -0.981 175.330 176.300 0.018 0.000 0.980 419 R CA -0.728 55.254 56.100 -0.196 0.000 0.891 419 R CB 2.202 32.135 30.300 -0.611 0.000 1.188 419 R HN 0.476 nan 8.270 nan 0.000 0.450 420 I N 2.115 122.724 120.570 0.066 0.000 2.466 420 I HA 0.420 4.534 4.170 -0.094 0.000 0.289 420 I C -0.618 175.566 176.117 0.113 0.000 1.026 420 I CA -1.046 60.322 61.300 0.112 0.000 1.078 420 I CB 2.429 40.469 38.000 0.067 0.000 1.249 420 I HN 0.091 nan 8.210 nan 0.000 0.429 421 V N 4.511 124.510 119.914 0.142 0.000 2.577 421 V HA 0.484 4.547 4.120 -0.094 0.000 0.303 421 V C -0.034 176.024 176.094 -0.060 0.000 1.042 421 V CA -0.580 61.730 62.300 0.015 0.000 0.872 421 V CB 1.940 33.759 31.823 -0.008 0.000 0.998 421 V HN 0.852 nan 8.190 nan 0.000 0.423 422 S N 3.616 119.199 115.700 -0.195 0.000 2.681 422 S HA 0.899 5.313 4.470 -0.094 0.000 0.299 422 S C -1.029 173.319 174.600 -0.420 0.000 1.113 422 S CA -0.598 57.533 58.200 -0.115 0.000 1.013 422 S CB 1.658 64.843 63.200 -0.025 0.000 1.076 422 S HN 0.369 nan 8.310 nan 0.000 0.534 423 F N 0.434 120.410 119.950 0.044 0.000 2.578 423 F HA 0.461 4.942 4.527 -0.077 0.000 0.311 423 F C -0.180 175.634 175.800 0.024 0.000 1.094 423 F CA -0.848 57.177 58.000 0.041 0.000 0.923 423 F CB 1.892 40.889 39.000 -0.005 0.000 1.230 423 F HN 0.768 nan 8.300 nan 0.000 0.450 424 D N 0.916 121.422 120.400 0.177 0.000 2.440 424 D HA 0.525 5.109 4.640 -0.094 0.000 0.258 424 D C 0.703 177.074 176.300 0.118 0.000 1.092 424 D CA -0.652 53.413 54.000 0.109 0.000 1.016 424 D CB 1.141 41.967 40.800 0.044 0.000 1.141 424 D HN 0.526 nan 8.370 nan 0.000 0.552 425 A N -0.261 122.610 122.820 0.086 0.000 2.121 425 A HA 0.198 4.462 4.320 -0.094 0.000 0.218 425 A C 1.862 179.491 177.584 0.075 0.000 1.154 425 A CA 1.429 53.517 52.037 0.085 0.000 0.679 425 A CB -0.970 18.070 19.000 0.067 0.000 0.795 425 A HN 0.666 nan 8.150 nan 0.000 0.458 426 A N -2.051 120.807 122.820 0.064 0.000 2.308 426 A HA 0.458 4.721 4.320 -0.094 0.000 0.217 426 A C 1.595 179.221 177.584 0.070 0.000 1.216 426 A CA 1.009 53.078 52.037 0.054 0.000 0.864 426 A CB -0.620 18.399 19.000 0.032 0.000 0.902 426 A HN 1.737 nan 8.150 nan 0.000 0.499 427 G N -1.483 107.379 108.800 0.104 0.000 2.175 427 G HA2 -0.037 3.866 3.960 -0.094 0.000 0.244 427 G HA3 -0.037 3.866 3.960 -0.094 0.000 0.244 427 G C 0.719 175.758 174.900 0.231 0.000 0.982 427 G CA 0.097 45.293 45.100 0.159 0.000 0.641 427 G HN 1.405 nan 8.290 nan 0.000 0.527 428 G N 0.458 109.330 108.800 0.120 0.000 2.432 428 G HA2 0.455 4.359 3.960 -0.094 0.000 0.239 428 G HA3 0.455 4.359 3.960 -0.094 0.000 0.239 428 G C 0.505 175.434 174.900 0.048 0.000 1.291 428 G CA 0.412 45.510 45.100 -0.003 0.000 0.863 428 G HN 1.081 nan 8.290 nan 0.000 0.560 429 W N 1.298 122.503 121.300 -0.158 0.000 2.950 429 W HA 0.651 5.255 4.660 -0.094 0.000 0.340 429 W C -1.274 175.053 176.519 -0.320 0.000 1.139 429 W CA -1.600 55.489 57.345 -0.428 0.000 1.188 429 W CB 1.491 30.632 29.460 -0.532 0.000 1.426 429 W HN 0.485 nan 8.180 nan 0.000 0.531 430 N N 1.465 120.091 118.700 -0.123 0.000 2.454 430 N HA 0.395 5.079 4.740 -0.094 0.000 0.291 430 N C -1.605 173.919 175.510 0.023 0.000 1.079 430 N CA -0.509 52.490 53.050 -0.086 0.000 0.893 430 N CB 1.831 40.228 38.487 -0.151 0.000 1.512 430 N HN 0.447 nan 8.380 nan 0.000 0.497 431 I N 1.956 122.611 120.570 0.141 0.000 2.421 431 I HA 0.108 4.222 4.170 -0.094 0.000 0.291 431 I C 0.537 176.667 176.117 0.023 0.000 1.089 431 I CA -0.319 61.049 61.300 0.113 0.000 1.354 431 I CB 0.485 38.592 38.000 0.177 0.000 1.413 431 I HN 0.555 nan 8.210 nan 0.000 0.513 432 E N 6.065 126.260 120.200 -0.007 0.000 2.376 432 E HA 0.005 4.298 4.350 -0.094 0.000 0.266 432 E C 0.165 176.727 176.600 -0.065 0.000 1.009 432 E CA 0.573 56.938 56.400 -0.059 0.000 0.902 432 E CB 0.649 30.302 29.700 -0.078 0.000 0.972 432 E HN 0.531 nan 8.360 nan 0.000 0.439 433 E N 3.104 123.251 120.200 -0.089 0.000 2.526 433 E HA 0.072 4.366 4.350 -0.094 0.000 0.208 433 E C 0.208 176.747 176.600 -0.101 0.000 0.997 433 E CA 0.042 56.398 56.400 -0.074 0.000 0.961 433 E CB 0.511 30.178 29.700 -0.054 0.000 1.030 433 E HN 0.569 nan 8.360 nan 0.000 0.483 434 E N -0.045 120.042 120.200 -0.187 0.000 2.474 434 E HA 0.104 4.397 4.350 -0.094 0.000 0.195 434 E C 0.964 177.335 176.600 -0.382 0.000 1.039 434 E CA 0.330 56.573 56.400 -0.260 0.000 0.881 434 E CB 0.954 30.442 29.700 -0.353 0.000 0.970 434 E HN 0.335 nan 8.360 nan 0.000 0.486 435 G N 1.218 109.836 108.800 -0.303 0.000 2.232 435 G HA2 -0.264 3.640 3.960 -0.094 0.000 0.226 435 G HA3 -0.264 3.640 3.960 -0.094 0.000 0.226 435 G C -0.111 174.598 174.900 -0.319 0.000 0.996 435 G CA 0.329 45.266 45.100 -0.272 0.000 0.626 435 G HN 0.310 nan 8.290 nan 0.000 0.509 436 Y N -1.645 118.452 120.300 -0.338 0.000 2.689 436 Y HA 0.870 5.363 4.550 -0.096 0.000 0.333 436 Y C -0.711 175.122 175.900 -0.113 0.000 1.208 436 Y CA -1.097 56.872 58.100 -0.218 0.000 1.055 436 Y CB 0.987 39.269 38.460 -0.296 0.000 1.304 436 Y HN 0.511 nan 8.280 nan 0.000 0.455 437 Q N 1.343 121.252 119.800 0.182 0.000 2.633 437 Q HA 0.867 5.150 4.340 -0.094 0.000 0.289 437 Q C -2.126 173.961 176.000 0.145 0.000 0.940 437 Q CA -0.103 55.768 55.803 0.113 0.000 0.785 437 Q CB 2.456 31.212 28.738 0.029 0.000 1.467 437 Q HN 1.456 nan 8.270 nan 0.000 0.401 438 A N 0.728 123.614 122.820 0.110 0.000 2.594 438 A HA 0.837 5.101 4.320 -0.094 0.000 0.295 438 A C -1.742 175.888 177.584 0.075 0.000 1.071 438 A CA -0.191 51.904 52.037 0.097 0.000 0.685 438 A CB 1.816 20.874 19.000 0.097 0.000 1.285 438 A HN 0.846 nan 8.150 nan 0.000 0.405 439 V N 0.558 120.518 119.914 0.075 0.000 3.007 439 V HA 0.932 4.995 4.120 -0.094 0.000 0.311 439 V C 0.275 176.406 176.094 0.062 0.000 1.120 439 V CA 1.100 63.441 62.300 0.068 0.000 0.980 439 V CB 1.860 33.735 31.823 0.086 0.000 1.033 439 V HN 2.891 nan 8.190 nan 0.000 0.429 440 G N 3.244 112.075 108.800 0.052 0.000 2.462 440 G HA2 -0.008 3.896 3.960 -0.094 0.000 0.685 440 G HA3 -0.008 3.896 3.960 -0.094 0.000 0.685 440 G C 0.571 175.497 174.900 0.043 0.000 1.295 440 G CA 0.369 45.499 45.100 0.049 0.000 0.941 440 G HN 2.018 nan 8.290 nan 0.000 0.554 441 S N -1.263 114.467 115.700 0.050 0.000 2.465 441 S HA 0.153 4.567 4.470 -0.094 0.000 0.241 441 S C 2.013 176.670 174.600 0.096 0.000 1.000 441 S CA 1.960 60.194 58.200 0.058 0.000 0.964 441 S CB 0.038 63.275 63.200 0.062 0.000 0.763 441 S HN 2.142 nan 8.310 nan 0.000 0.512 442 G N 0.942 109.813 108.800 0.118 0.000 3.324 442 G HA2 0.229 4.132 3.960 -0.094 0.000 0.251 442 G HA3 0.229 4.132 3.960 -0.094 0.000 0.251 442 G C 1.244 176.224 174.900 0.135 0.000 1.072 442 G CA 0.329 45.565 45.100 0.227 0.000 0.787 442 G HN 0.624 nan 8.290 nan 0.000 0.537 443 S N 0.605 116.332 115.700 0.044 0.000 2.400 443 S HA -0.110 4.303 4.470 -0.094 0.000 0.232 443 S C 2.160 176.744 174.600 -0.027 0.000 1.025 443 S CA 0.789 59.005 58.200 0.026 0.000 0.993 443 S CB -0.222 62.993 63.200 0.024 0.000 0.808 443 S HN 0.089 nan 8.310 nan 0.000 0.478 444 L N 0.504 121.627 121.223 -0.167 0.000 2.056 444 L HA 0.184 4.467 4.340 -0.094 0.000 0.207 444 L C 2.247 178.980 176.870 -0.230 0.000 1.078 444 L CA 1.390 56.072 54.840 -0.263 0.000 0.749 444 L CB -1.308 40.479 42.059 -0.453 0.000 0.901 444 L HN 0.285 nan 8.230 nan 0.000 0.433 445 F N -0.677 119.287 119.950 0.023 0.000 2.163 445 F HA -0.063 4.407 4.527 -0.096 0.000 0.297 445 F C 2.472 178.282 175.800 0.017 0.000 1.094 445 F CA 0.860 58.870 58.000 0.018 0.000 1.290 445 F CB -1.401 37.605 39.000 0.010 0.000 1.017 445 F HN 0.046 nan 8.300 nan 0.000 0.483 446 A N 0.041 122.974 122.820 0.188 0.000 1.933 446 A HA -0.188 4.075 4.320 -0.094 0.000 0.218 446 A C 2.206 179.815 177.584 0.042 0.000 1.175 446 A CA 1.648 53.749 52.037 0.108 0.000 0.628 446 A CB -0.590 18.468 19.000 0.098 0.000 0.814 446 A HN 0.352 nan 8.150 nan 0.000 0.444 447 K N -0.627 119.806 120.400 0.054 0.000 2.243 447 K HA 0.065 4.328 4.320 -0.094 0.000 0.201 447 K C 2.082 178.707 176.600 0.043 0.000 1.051 447 K CA 0.958 57.287 56.287 0.070 0.000 0.970 447 K CB 0.036 32.634 32.500 0.164 0.000 0.755 447 K HN 0.382 nan 8.250 nan 0.000 0.465 448 S N 0.367 116.097 115.700 0.051 0.000 2.428 448 S HA -0.082 4.332 4.470 -0.094 0.000 0.230 448 S C 1.894 176.516 174.600 0.037 0.000 1.014 448 S CA 0.919 59.153 58.200 0.056 0.000 0.957 448 S CB 0.016 63.260 63.200 0.073 0.000 0.784 448 S HN 0.259 nan 8.310 nan 0.000 0.499 449 S N 1.420 117.137 115.700 0.029 0.000 2.357 449 S HA 0.051 4.464 4.470 -0.094 0.000 0.221 449 S C 1.914 176.473 174.600 -0.068 0.000 1.031 449 S CA 0.861 59.068 58.200 0.011 0.000 0.982 449 S CB -0.283 62.943 63.200 0.043 0.000 0.853 449 S HN 0.423 nan 8.310 nan 0.000 0.458 450 M N 1.068 120.549 119.600 -0.198 0.000 2.159 450 M HA -0.095 4.328 4.480 -0.094 0.000 0.263 450 M C 2.310 178.359 176.300 -0.418 0.000 1.063 450 M CA 1.396 56.439 55.300 -0.429 0.000 1.110 450 M CB -0.379 31.678 32.600 -0.904 0.000 1.374 450 M HN 0.312 nan 8.290 nan 0.000 0.411 451 K N 0.526 120.767 120.400 -0.265 0.000 2.127 451 K HA -0.200 4.063 4.320 -0.094 0.000 0.208 451 K C 1.798 178.435 176.600 0.063 0.000 1.047 451 K CA 1.328 57.636 56.287 0.035 0.000 0.927 451 K CB 0.152 32.719 32.500 0.112 0.000 0.716 451 K HN 0.156 nan 8.250 nan 0.000 0.450 452 K N 0.054 120.468 120.400 0.024 0.000 2.262 452 K HA 0.042 4.306 4.320 -0.094 0.000 0.200 452 K C 1.933 178.556 176.600 0.040 0.000 1.049 452 K CA 0.610 56.921 56.287 0.040 0.000 0.979 452 K CB 0.273 32.792 32.500 0.032 0.000 0.773 452 K HN 0.245 nan 8.250 nan 0.000 0.474 453 L N -0.673 120.565 121.223 0.025 0.000 2.513 453 L HA 0.050 4.334 4.340 -0.094 0.000 0.222 453 L C 2.067 178.977 176.870 0.068 0.000 1.096 453 L CA 0.113 54.971 54.840 0.029 0.000 0.857 453 L CB -0.255 41.810 42.059 0.010 0.000 1.026 453 L HN -0.006 nan 8.230 nan 0.000 0.469 454 Y N 1.727 122.000 120.300 -0.046 0.000 2.333 454 Y HA -0.274 4.219 4.550 -0.094 0.000 0.290 454 Y C 2.800 178.729 175.900 0.047 0.000 1.144 454 Y CA 1.222 59.325 58.100 0.005 0.000 1.228 454 Y CB -0.223 38.276 38.460 0.065 0.000 0.985 454 Y HN 0.265 nan 8.280 nan 0.000 0.542 455 S N -0.762 114.936 115.700 -0.004 0.000 2.469 455 S HA -0.231 4.182 4.470 -0.094 0.000 0.238 455 S C 1.549 176.086 174.600 -0.105 0.000 0.998 455 S CA 1.333 59.490 58.200 -0.072 0.000 0.957 455 S CB -0.494 62.710 63.200 0.006 0.000 0.764 455 S HN 0.685 nan 8.310 nan 0.000 0.514 456 Q N 0.573 120.322 119.800 -0.085 0.000 2.425 456 Q HA 0.224 4.507 4.340 -0.094 0.000 0.204 456 Q C -0.360 175.582 176.000 -0.096 0.000 0.933 456 Q CA 0.056 55.817 55.803 -0.070 0.000 0.939 456 Q CB 0.202 28.917 28.738 -0.039 0.000 1.044 456 Q HN 0.406 nan 8.270 nan 0.000 0.513 457 V N 1.942 121.751 119.914 -0.174 0.000 2.427 457 V HA 0.032 4.095 4.120 -0.094 0.000 0.268 457 V C 1.022 177.042 176.094 -0.124 0.000 1.046 457 V CA 0.833 63.039 62.300 -0.156 0.000 0.970 457 V CB 0.869 32.563 31.823 -0.216 0.000 1.001 457 V HN 0.366 nan 8.190 nan 0.000 0.476 458 T N -0.820 113.704 114.554 -0.051 0.000 3.009 458 T HA 0.262 4.556 4.350 -0.094 0.000 0.267 458 T C 0.007 174.730 174.700 0.038 0.000 0.942 458 T CA 0.240 62.333 62.100 -0.013 0.000 0.883 458 T CB 0.352 69.206 68.868 -0.024 0.000 1.192 458 T HN 0.690 nan 8.240 nan 0.000 0.524 459 D N -0.798 119.609 120.400 0.012 0.000 2.692 459 D HA 0.415 4.998 4.640 -0.094 0.000 0.303 459 D C 1.314 177.405 176.300 -0.348 0.000 1.278 459 D CA -0.199 53.797 54.000 -0.006 0.000 0.852 459 D CB 0.592 41.374 40.800 -0.029 0.000 1.375 459 D HN -0.023 nan 8.370 nan 0.000 0.453 460 G N -0.491 107.892 108.800 -0.695 0.000 2.442 460 G HA2 -0.275 3.629 3.960 -0.094 0.000 0.219 460 G HA3 -0.275 3.629 3.960 -0.094 0.000 0.219 460 G C 0.967 175.544 174.900 -0.540 0.000 1.141 460 G CA 1.110 45.475 45.100 -1.225 0.000 0.763 460 G HN 0.566 nan 8.290 nan 0.000 0.554 461 D N 0.653 120.876 120.400 -0.295 0.000 2.084 461 D HA -0.126 4.458 4.640 -0.094 0.000 0.196 461 D C 2.996 179.210 176.300 -0.144 0.000 0.985 461 D CA 1.637 55.533 54.000 -0.174 0.000 0.826 461 D CB -0.136 40.595 40.800 -0.116 0.000 0.978 461 D HN 0.413 nan 8.370 nan 0.000 0.456 462 S N -0.329 115.292 115.700 -0.132 0.000 2.402 462 S HA -0.044 4.369 4.470 -0.094 0.000 0.229 462 S C 2.238 176.795 174.600 -0.073 0.000 1.021 462 S CA 1.291 59.438 58.200 -0.087 0.000 0.974 462 S CB -0.722 62.435 63.200 -0.070 0.000 0.800 462 S HN 0.235 nan 8.310 nan 0.000 0.484 463 G N 2.087 110.819 108.800 -0.115 0.000 2.421 463 G HA2 -0.138 3.766 3.960 -0.094 0.000 0.216 463 G HA3 -0.138 3.766 3.960 -0.094 0.000 0.216 463 G C 1.366 176.258 174.900 -0.013 0.000 1.171 463 G CA 1.035 46.117 45.100 -0.029 0.000 0.775 463 G HN 0.472 nan 8.290 nan 0.000 0.543 464 L N 0.639 121.812 121.223 -0.084 0.000 2.046 464 L HA 0.068 4.351 4.340 -0.094 0.000 0.208 464 L C 2.738 179.597 176.870 -0.018 0.000 1.077 464 L CA 2.216 57.032 54.840 -0.041 0.000 0.747 464 L CB -0.600 41.416 42.059 -0.072 0.000 0.896 464 L HN 0.263 nan 8.230 nan 0.000 0.432 465 R N -1.079 119.399 120.500 -0.036 0.000 2.083 465 R HA -0.142 4.141 4.340 -0.094 0.000 0.237 465 R C 2.085 178.382 176.300 -0.004 0.000 1.137 465 R CA 2.013 58.096 56.100 -0.027 0.000 0.951 465 R CB -0.380 29.895 30.300 -0.042 0.000 0.851 465 R HN 0.341 nan 8.270 nan 0.000 0.434 466 V N 1.074 120.993 119.914 0.008 0.000 2.407 466 V HA -0.217 3.846 4.120 -0.094 0.000 0.248 466 V C 2.474 178.592 176.094 0.041 0.000 1.055 466 V CA 1.849 64.166 62.300 0.028 0.000 1.049 466 V CB -0.639 31.217 31.823 0.055 0.000 0.662 466 V HN 0.566 nan 8.190 nan 0.000 0.455 467 A N -0.228 122.625 122.820 0.055 0.000 1.877 467 A HA -0.160 4.103 4.320 -0.094 0.000 0.216 467 A C 2.376 179.999 177.584 0.066 0.000 1.186 467 A CA 2.089 54.165 52.037 0.066 0.000 0.620 467 A CB -0.665 18.382 19.000 0.079 0.000 0.822 467 A HN 0.341 nan 8.150 nan 0.000 0.443 468 V N -0.084 119.864 119.914 0.057 0.000 2.427 468 V HA -0.241 3.823 4.120 -0.094 0.000 0.248 468 V C 2.479 178.634 176.094 0.102 0.000 1.051 468 V CA 2.264 64.609 62.300 0.076 0.000 1.048 468 V CB -0.653 31.202 31.823 0.053 0.000 0.666 468 V HN 0.778 nan 8.190 nan 0.000 0.456 469 E N 0.171 120.410 120.200 0.066 0.000 2.152 469 E HA -0.159 4.135 4.350 -0.094 0.000 0.192 469 E C 2.226 178.900 176.600 0.124 0.000 0.983 469 E CA 1.096 57.541 56.400 0.076 0.000 0.818 469 E CB -0.187 29.520 29.700 0.012 0.000 0.758 469 E HN 0.571 nan 8.360 nan 0.000 0.467 470 A N 0.741 123.611 122.820 0.084 0.000 1.902 470 A HA -0.151 4.113 4.320 -0.094 0.000 0.217 470 A C 2.034 179.681 177.584 0.105 0.000 1.181 470 A CA 0.928 53.011 52.037 0.076 0.000 0.623 470 A CB -0.516 18.505 19.000 0.033 0.000 0.818 470 A HN 0.292 nan 8.150 nan 0.000 0.443 471 L N -1.727 119.562 121.223 0.109 0.000 2.042 471 L HA -0.155 4.128 4.340 -0.094 0.000 0.210 471 L C 2.321 179.256 176.870 0.109 0.000 1.076 471 L CA 1.917 56.819 54.840 0.104 0.000 0.749 471 L CB -1.426 40.694 42.059 0.102 0.000 0.893 471 L HN 0.605 nan 8.230 nan 0.000 0.432 472 Y N 0.511 120.828 120.300 0.029 0.000 2.145 472 Y HA -0.277 4.217 4.550 -0.095 0.000 0.286 472 Y C 2.431 178.331 175.900 0.001 0.000 1.145 472 Y CA 1.970 60.081 58.100 0.017 0.000 1.148 472 Y CB -0.080 38.391 38.460 0.019 0.000 0.981 472 Y HN 0.264 nan 8.280 nan 0.000 0.507 473 D N -0.151 120.353 120.400 0.174 0.000 2.144 473 D HA -0.162 4.422 4.640 -0.094 0.000 0.199 473 D C 2.225 178.512 176.300 -0.022 0.000 0.984 473 D CA 1.275 55.320 54.000 0.076 0.000 0.834 473 D CB -0.382 40.489 40.800 0.118 0.000 0.955 473 D HN 0.498 nan 8.370 nan 0.000 0.465 474 A N 1.183 124.027 122.820 0.039 0.000 1.877 474 A HA -0.056 4.208 4.320 -0.094 0.000 0.216 474 A C 2.333 179.877 177.584 -0.067 0.000 1.186 474 A CA 2.114 54.193 52.037 0.070 0.000 0.620 474 A CB -0.629 18.446 19.000 0.124 0.000 0.822 474 A HN 0.234 nan 8.150 nan 0.000 0.443 475 A N -0.447 122.303 122.820 -0.116 0.000 1.969 475 A HA -0.154 4.109 4.320 -0.094 0.000 0.218 475 A C 1.824 179.255 177.584 -0.255 0.000 1.169 475 A CA 1.999 53.931 52.037 -0.175 0.000 0.635 475 A CB -0.580 18.299 19.000 -0.202 0.000 0.810 475 A HN 0.477 nan 8.150 nan 0.000 0.445 476 D N -0.224 119.982 120.400 -0.324 0.000 2.178 476 D HA -0.108 4.475 4.640 -0.094 0.000 0.201 476 D C 0.851 176.964 176.300 -0.312 0.000 0.980 476 D CA 1.365 55.178 54.000 -0.313 0.000 0.842 476 D CB -0.027 40.612 40.800 -0.267 0.000 0.948 476 D HN 0.405 nan 8.370 nan 0.000 0.472 477 D N -0.955 119.172 120.400 -0.456 0.000 2.417 477 D HA 0.050 4.633 4.640 -0.094 0.000 0.207 477 D C -0.380 175.546 176.300 -0.623 0.000 1.075 477 D CA 0.070 53.627 54.000 -0.738 0.000 0.851 477 D CB 0.583 40.461 40.800 -1.537 0.000 0.976 477 D HN 0.178 nan 8.370 nan 0.000 0.505 478 D N -0.044 120.159 120.400 -0.329 0.000 2.505 478 D HA 0.070 4.653 4.640 -0.094 0.000 0.250 478 D C 1.142 177.410 176.300 -0.054 0.000 1.164 478 D CA -0.438 53.523 54.000 -0.065 0.000 0.870 478 D CB 1.486 42.369 40.800 0.138 0.000 1.160 478 D HN -0.190 nan 8.370 nan 0.000 0.549 479 S N 2.505 118.181 115.700 -0.039 0.000 2.474 479 S HA -0.098 4.316 4.470 -0.094 0.000 0.235 479 S C 1.721 176.307 174.600 -0.022 0.000 0.997 479 S CA 0.679 58.854 58.200 -0.041 0.000 0.949 479 S CB -0.096 63.085 63.200 -0.032 0.000 0.766 479 S HN 0.440 nan 8.310 nan 0.000 0.517 480 A N 0.605 123.425 122.820 0.001 0.000 2.251 480 A HA 0.353 4.617 4.320 -0.094 0.000 0.209 480 A C 0.851 178.439 177.584 0.007 0.000 1.187 480 A CA 0.208 52.250 52.037 0.008 0.000 0.823 480 A CB -0.208 18.806 19.000 0.024 0.000 0.846 480 A HN 0.447 nan 8.150 nan 0.000 0.486 481 T N 0.247 114.800 114.554 -0.001 0.000 2.797 481 T HA 0.539 4.832 4.350 -0.094 0.000 0.279 481 T C 0.243 174.920 174.700 -0.039 0.000 0.991 481 T CA -0.044 62.053 62.100 -0.006 0.000 0.979 481 T CB 1.600 70.477 68.868 0.015 0.000 0.943 481 T HN 0.307 nan 8.240 nan 0.000 0.444 482 G N 1.353 110.132 108.800 -0.036 0.000 2.356 482 G HA2 0.568 4.471 3.960 -0.094 0.000 0.298 482 G HA3 0.568 4.471 3.960 -0.094 0.000 0.298 482 G C 0.372 175.231 174.900 -0.069 0.000 1.145 482 G CA -0.605 44.461 45.100 -0.057 0.000 0.850 482 G HN 0.866 nan 8.290 nan 0.000 0.487 483 G N 1.333 110.068 108.800 -0.107 0.000 2.557 483 G HA2 0.573 4.476 3.960 -0.094 0.000 0.292 483 G HA3 0.573 4.476 3.960 -0.094 0.000 0.292 483 G C -2.406 172.451 174.900 -0.071 0.000 1.237 483 G CA -1.103 43.927 45.100 -0.116 0.000 0.978 483 G HN 0.525 nan 8.290 nan 0.000 0.498 484 P HA 0.101 nan 4.420 nan 0.000 0.264 484 P C -0.805 176.367 177.300 -0.213 0.000 1.193 484 P CA 0.104 63.155 63.100 -0.081 0.000 0.763 484 P CB 0.722 32.529 31.700 0.179 0.000 0.810 485 D N 3.410 123.556 120.400 -0.424 0.000 2.467 485 D HA 0.100 4.684 4.640 -0.094 0.000 0.220 485 D C 0.623 176.699 176.300 -0.373 0.000 1.103 485 D CA -0.344 53.469 54.000 -0.312 0.000 0.886 485 D CB 0.476 41.131 40.800 -0.242 0.000 1.025 485 D HN -0.021 nan 8.370 nan 0.000 0.514 486 L N 3.759 124.870 121.223 -0.186 0.000 2.217 486 L HA -0.048 4.236 4.340 -0.094 0.000 0.211 486 L C 2.342 179.189 176.870 -0.038 0.000 1.107 486 L CA 0.729 55.529 54.840 -0.066 0.000 0.783 486 L CB -0.432 41.649 42.059 0.038 0.000 0.919 486 L HN 0.339 nan 8.230 nan 0.000 0.442 487 V N -0.616 119.265 119.914 -0.054 0.000 2.307 487 V HA -0.226 3.838 4.120 -0.094 0.000 0.245 487 V C 2.509 178.581 176.094 -0.037 0.000 1.045 487 V CA 1.616 63.896 62.300 -0.032 0.000 1.024 487 V CB -0.428 31.376 31.823 -0.032 0.000 0.651 487 V HN 0.393 nan 8.190 nan 0.000 0.449 488 R N -0.256 120.202 120.500 -0.071 0.000 2.246 488 R HA 0.209 4.492 4.340 -0.094 0.000 0.199 488 R C 1.451 177.716 176.300 -0.058 0.000 0.984 488 R CA 0.679 56.743 56.100 -0.060 0.000 1.015 488 R CB 0.086 30.342 30.300 -0.073 0.000 0.930 488 R HN 0.592 nan 8.270 nan 0.000 0.475 489 G N 1.958 110.691 108.800 -0.111 0.000 2.256 489 G HA2 -0.244 3.659 3.960 -0.094 0.000 0.272 489 G HA3 -0.244 3.659 3.960 -0.094 0.000 0.272 489 G C -0.135 174.698 174.900 -0.111 0.000 1.076 489 G CA -0.153 44.927 45.100 -0.033 0.000 0.882 489 G HN 0.211 nan 8.290 nan 0.000 0.497 490 I N -0.425 119.884 120.570 -0.436 0.000 2.406 490 I HA 0.717 4.831 4.170 -0.094 0.000 0.290 490 I C 0.001 175.765 176.117 -0.589 0.000 0.999 490 I CA -1.010 60.115 61.300 -0.292 0.000 1.124 490 I CB 1.250 39.150 38.000 -0.166 0.000 1.289 490 I HN 0.020 nan 8.210 nan 0.000 0.441 491 F N 5.173 125.131 119.950 0.012 0.000 2.611 491 F HA 0.584 5.054 4.527 -0.096 0.000 0.324 491 F C -2.275 173.533 175.800 0.014 0.000 1.061 491 F CA -2.462 55.549 58.000 0.018 0.000 0.954 491 F CB 0.979 39.990 39.000 0.019 0.000 1.301 491 F HN 0.184 nan 8.300 nan 0.000 0.482 492 P HA 0.091 nan 4.420 nan 0.000 0.267 492 P C -0.502 176.863 177.300 0.108 0.000 1.201 492 P CA -0.111 63.061 63.100 0.121 0.000 0.775 492 P CB 0.367 32.138 31.700 0.118 0.000 0.854 493 T N -1.272 113.315 114.554 0.057 0.000 2.943 493 T HA 0.809 5.103 4.350 -0.094 0.000 0.284 493 T C -0.585 174.132 174.700 0.029 0.000 1.015 493 T CA -0.788 61.333 62.100 0.035 0.000 1.042 493 T CB 1.480 70.348 68.868 -0.001 0.000 1.055 493 T HN 0.462 nan 8.240 nan 0.000 0.500 494 A N 1.181 124.016 122.820 0.026 0.000 2.572 494 A HA 0.736 5.000 4.320 -0.094 0.000 0.295 494 A C -1.181 176.424 177.584 0.035 0.000 1.072 494 A CA -0.810 51.248 52.037 0.034 0.000 0.691 494 A CB 1.832 20.854 19.000 0.037 0.000 1.291 494 A HN 0.898 nan 8.150 nan 0.000 0.404 495 V N 2.378 122.323 119.914 0.053 0.000 2.656 495 V HA 0.512 4.575 4.120 -0.094 0.000 0.307 495 V C -0.519 175.627 176.094 0.088 0.000 1.051 495 V CA -0.372 61.965 62.300 0.062 0.000 0.893 495 V CB 1.775 33.642 31.823 0.072 0.000 0.999 495 V HN 0.766 nan 8.190 nan 0.000 0.426 496 I N 5.154 125.773 120.570 0.083 0.000 2.441 496 I HA 0.543 4.656 4.170 -0.094 0.000 0.295 496 I C -0.854 175.332 176.117 0.116 0.000 0.994 496 I CA -0.517 60.860 61.300 0.128 0.000 1.144 496 I CB 1.917 39.978 38.000 0.103 0.000 1.314 496 I HN 0.446 nan 8.210 nan 0.000 0.445 497 I N 5.664 126.329 120.570 0.158 0.000 2.498 497 I HA 0.392 4.505 4.170 -0.094 0.000 0.290 497 I C -0.986 175.168 176.117 0.063 0.000 1.032 497 I CA -0.497 60.867 61.300 0.107 0.000 1.073 497 I CB 1.928 40.025 38.000 0.162 0.000 1.251 497 I HN 0.556 nan 8.210 nan 0.000 0.426 498 D N 4.590 124.919 120.400 -0.119 0.000 2.895 498 D HA 0.399 4.982 4.640 -0.094 0.000 0.320 498 D C 0.630 176.397 176.300 -0.888 0.000 1.249 498 D CA -0.430 53.310 54.000 -0.433 0.000 0.997 498 D CB 0.871 41.590 40.800 -0.135 0.000 1.430 498 D HN 0.372 nan 8.370 nan 0.000 0.558 499 A N -0.145 122.120 122.820 -0.924 0.000 1.940 499 A HA -0.179 4.085 4.320 -0.094 0.000 0.219 499 A C 1.475 179.019 177.584 -0.068 0.000 1.176 499 A CA 2.184 53.886 52.037 -0.559 0.000 0.631 499 A CB -0.937 17.957 19.000 -0.177 0.000 0.814 499 A HN 0.540 nan 8.150 nan 0.000 0.446 500 D N -0.958 119.387 120.400 -0.093 0.000 2.144 500 D HA 0.286 4.869 4.640 -0.094 0.000 0.199 500 D C 1.235 177.458 176.300 -0.129 0.000 0.984 500 D CA 1.677 55.651 54.000 -0.044 0.000 0.834 500 D CB -0.175 40.594 40.800 -0.052 0.000 0.955 500 D HN 0.686 nan 8.370 nan 0.000 0.465 501 G N -1.053 107.608 108.800 -0.233 0.000 2.369 501 G HA2 0.366 4.270 3.960 -0.094 0.000 0.295 501 G HA3 0.366 4.270 3.960 -0.094 0.000 0.295 501 G C -1.455 173.283 174.900 -0.270 0.000 1.298 501 G CA -0.322 44.453 45.100 -0.543 0.000 0.940 501 G HN 0.311 nan 8.290 nan 0.000 0.536 502 A N -0.687 121.982 122.820 -0.251 0.000 2.328 502 A HA 0.835 5.098 4.320 -0.094 0.000 0.284 502 A C 0.511 178.061 177.584 -0.057 0.000 1.160 502 A CA 0.293 52.282 52.037 -0.080 0.000 0.818 502 A CB 0.491 19.476 19.000 -0.024 0.000 1.087 502 A HN 2.332 nan 8.150 nan 0.000 0.504 503 V N 0.166 120.071 119.914 -0.015 0.000 2.925 503 V HA 0.521 4.584 4.120 -0.094 0.000 0.311 503 V C -0.830 175.272 176.094 0.014 0.000 1.104 503 V CA -1.180 61.116 62.300 -0.008 0.000 0.954 503 V CB 1.958 33.772 31.823 -0.016 0.000 1.022 503 V HN 0.734 nan 8.190 nan 0.000 0.427 504 D N 2.486 122.895 120.400 0.015 0.000 2.425 504 D HA 0.300 4.883 4.640 -0.094 0.000 0.247 504 D C 0.097 176.404 176.300 0.011 0.000 1.147 504 D CA 0.277 54.288 54.000 0.020 0.000 0.879 504 D CB 1.956 42.770 40.800 0.023 0.000 1.179 504 D HN 0.551 nan 8.370 nan 0.000 0.456 505 V N 4.976 124.897 119.914 0.011 0.000 2.555 505 V HA 0.114 4.177 4.120 -0.094 0.000 0.286 505 V C -1.826 174.263 176.094 -0.007 0.000 1.044 505 V CA -1.274 61.025 62.300 -0.002 0.000 1.026 505 V CB 0.699 32.521 31.823 -0.002 0.000 0.981 505 V HN 0.416 nan 8.190 nan 0.000 0.480 506 P HA 0.064 nan 4.420 nan 0.000 0.268 506 P C 0.910 178.186 177.300 -0.041 0.000 1.204 506 P CA -0.009 63.076 63.100 -0.024 0.000 0.768 506 P CB 0.578 32.260 31.700 -0.032 0.000 0.842 507 E N 2.573 122.756 120.200 -0.029 0.000 2.114 507 E HA -0.278 4.016 4.350 -0.094 0.000 0.199 507 E C 1.533 178.035 176.600 -0.163 0.000 1.008 507 E CA 2.072 58.442 56.400 -0.049 0.000 0.810 507 E CB -0.134 29.577 29.700 0.018 0.000 0.739 507 E HN 0.523 nan 8.360 nan 0.000 0.456 508 S N 0.233 115.857 115.700 -0.127 0.000 2.383 508 S HA -0.226 4.187 4.470 -0.094 0.000 0.229 508 S C 2.102 176.590 174.600 -0.187 0.000 1.030 508 S CA 1.280 59.383 58.200 -0.161 0.000 1.002 508 S CB -0.390 62.754 63.200 -0.092 0.000 0.829 508 S HN 0.282 nan 8.310 nan 0.000 0.467 509 R N 0.739 121.156 120.500 -0.138 0.000 2.090 509 R HA 0.184 4.467 4.340 -0.094 0.000 0.228 509 R C 2.235 178.443 176.300 -0.152 0.000 1.110 509 R CA 1.320 57.346 56.100 -0.123 0.000 0.973 509 R CB -0.365 29.885 30.300 -0.084 0.000 0.869 509 R HN 0.517 nan 8.270 nan 0.000 0.440 510 I N 0.474 120.941 120.570 -0.172 0.000 2.315 510 I HA -0.199 3.915 4.170 -0.094 0.000 0.248 510 I C 2.472 178.389 176.117 -0.334 0.000 1.117 510 I CA 1.128 62.328 61.300 -0.166 0.000 1.404 510 I CB -0.297 37.656 38.000 -0.079 0.000 1.071 510 I HN 0.246 nan 8.210 nan 0.000 0.419 511 A N 0.371 122.773 122.820 -0.696 0.000 1.908 511 A HA -0.287 3.976 4.320 -0.094 0.000 0.218 511 A C 2.329 179.656 177.584 -0.428 0.000 1.181 511 A CA 2.097 53.448 52.037 -1.143 0.000 0.627 511 A CB -0.669 17.555 19.000 -1.292 0.000 0.818 511 A HN 0.519 nan 8.150 nan 0.000 0.445 512 E N -0.678 119.354 120.200 -0.279 0.000 2.051 512 E HA -0.190 4.103 4.350 -0.094 0.000 0.192 512 E C 1.824 178.358 176.600 -0.109 0.000 0.991 512 E CA 1.160 57.469 56.400 -0.150 0.000 0.799 512 E CB -0.164 29.464 29.700 -0.121 0.000 0.748 512 E HN 0.351 nan 8.360 nan 0.000 0.449 513 L N 1.078 122.235 121.223 -0.110 0.000 2.012 513 L HA -0.166 4.118 4.340 -0.094 0.000 0.210 513 L C 2.520 179.355 176.870 -0.059 0.000 1.073 513 L CA 2.072 56.866 54.840 -0.075 0.000 0.748 513 L CB -1.434 40.588 42.059 -0.061 0.000 0.891 513 L HN 0.239 nan 8.230 nan 0.000 0.431 514 A N -0.813 121.992 122.820 -0.025 0.000 1.883 514 A HA -0.244 4.019 4.320 -0.094 0.000 0.217 514 A C 2.496 180.090 177.584 0.016 0.000 1.186 514 A CA 1.809 53.881 52.037 0.059 0.000 0.624 514 A CB -0.483 18.680 19.000 0.272 0.000 0.822 514 A HN 0.357 nan 8.150 nan 0.000 0.444 515 R N -0.677 119.834 120.500 0.017 0.000 2.081 515 R HA -0.068 4.216 4.340 -0.094 0.000 0.235 515 R C 2.500 178.777 176.300 -0.037 0.000 1.131 515 R CA 1.231 57.338 56.100 0.010 0.000 0.960 515 R CB -0.452 29.854 30.300 0.009 0.000 0.856 515 R HN 0.530 nan 8.270 nan 0.000 0.436 516 A N 1.096 123.881 122.820 -0.057 0.000 1.877 516 A HA -0.164 4.099 4.320 -0.094 0.000 0.216 516 A C 2.138 179.659 177.584 -0.104 0.000 1.186 516 A CA 1.326 53.322 52.037 -0.069 0.000 0.620 516 A CB -0.536 18.425 19.000 -0.066 0.000 0.822 516 A HN 0.199 nan 8.150 nan 0.000 0.443 517 I N -0.327 120.151 120.570 -0.153 0.000 2.163 517 I HA -0.292 3.822 4.170 -0.094 0.000 0.243 517 I C 2.357 178.288 176.117 -0.310 0.000 1.085 517 I CA 1.504 62.645 61.300 -0.265 0.000 1.347 517 I CB -0.358 37.398 38.000 -0.407 0.000 1.044 517 I HN 0.322 nan 8.210 nan 0.000 0.408 518 I N 0.493 120.905 120.570 -0.263 0.000 2.179 518 I HA -0.298 3.815 4.170 -0.094 0.000 0.242 518 I C 2.499 178.573 176.117 -0.071 0.000 1.088 518 I CA 1.608 62.821 61.300 -0.145 0.000 1.357 518 I CB -0.421 37.570 38.000 -0.015 0.000 1.051 518 I HN 0.246 nan 8.210 nan 0.000 0.409 519 E N 0.188 120.355 120.200 -0.056 0.000 2.085 519 E HA -0.254 4.040 4.350 -0.094 0.000 0.194 519 E C 2.257 178.832 176.600 -0.042 0.000 0.994 519 E CA 1.684 58.063 56.400 -0.035 0.000 0.801 519 E CB -0.169 29.514 29.700 -0.029 0.000 0.743 519 E HN 0.363 nan 8.360 nan 0.000 0.453 520 S N 0.447 116.109 115.700 -0.064 0.000 2.400 520 S HA -0.157 4.257 4.470 -0.094 0.000 0.232 520 S C 1.772 176.344 174.600 -0.047 0.000 1.025 520 S CA 1.057 59.222 58.200 -0.058 0.000 0.993 520 S CB -0.046 63.110 63.200 -0.074 0.000 0.808 520 S HN 0.166 nan 8.310 nan 0.000 0.478 521 R N 0.664 121.130 120.500 -0.057 0.000 2.280 521 R HA 0.283 4.566 4.340 -0.094 0.000 0.195 521 R C 0.795 177.094 176.300 -0.002 0.000 0.935 521 R CA 0.053 56.138 56.100 -0.025 0.000 1.033 521 R CB 0.021 30.309 30.300 -0.020 0.000 0.964 521 R HN 0.279 nan 8.270 nan 0.000 0.489 522 S N 0.000 115.697 115.700 -0.005 0.000 2.498 522 S HA 0.000 4.413 4.470 -0.094 0.000 0.327 522 S CA 0.000 58.202 58.200 0.004 0.000 1.107 522 S CB 0.000 63.203 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517