REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mi0_1_2 DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.737 174.700 0.061 0.000 1.109 301 T CA 0.000 62.127 62.100 0.046 0.000 1.349 301 T CB 0.000 68.897 68.868 0.048 0.000 0.612 302 T N 2.811 117.403 114.554 0.063 0.000 2.991 302 T HA 0.675 5.024 4.350 -0.002 0.000 0.303 302 T C -0.882 173.865 174.700 0.080 0.000 1.015 302 T CA -0.524 61.623 62.100 0.078 0.000 1.007 302 T CB 0.900 69.820 68.868 0.086 0.000 1.034 302 T HN 0.501 nan 8.240 nan 0.000 0.446 303 I N 3.229 123.853 120.570 0.090 0.000 2.498 303 I HA 0.652 4.821 4.170 -0.002 0.000 0.290 303 I C -0.267 175.915 176.117 0.108 0.000 1.032 303 I CA -1.208 60.151 61.300 0.098 0.000 1.073 303 I CB 1.984 40.047 38.000 0.106 0.000 1.251 303 I HN 0.449 nan 8.210 nan 0.000 0.426 304 V N 2.704 122.685 119.914 0.111 0.000 2.960 304 V HA 1.039 5.158 4.120 -0.002 0.000 0.315 304 V C -0.508 175.668 176.094 0.136 0.000 1.087 304 V CA -0.565 61.809 62.300 0.123 0.000 0.982 304 V CB 1.767 33.657 31.823 0.111 0.000 1.039 304 V HN 0.838 nan 8.190 nan 0.000 0.437 305 A N 3.667 126.579 122.820 0.153 0.000 2.520 305 A HA 0.969 5.288 4.320 -0.002 0.000 0.298 305 A C -1.218 176.477 177.584 0.185 0.000 1.051 305 A CA -0.525 51.609 52.037 0.163 0.000 0.690 305 A CB 1.721 20.815 19.000 0.156 0.000 1.281 305 A HN 2.279 nan 8.150 nan 0.000 0.402 306 L N -1.286 120.062 121.223 0.209 0.000 2.506 306 L HA 0.746 5.085 4.340 -0.002 0.000 0.257 306 L C -0.821 176.219 176.870 0.284 0.000 0.964 306 L CA -0.828 54.164 54.840 0.254 0.000 0.836 306 L CB 1.381 43.630 42.059 0.318 0.000 1.384 306 L HN 0.536 nan 8.230 nan 0.000 0.410 307 K N 1.419 121.991 120.400 0.286 0.000 2.118 307 K HA 0.677 4.996 4.320 -0.002 0.000 0.267 307 K C -1.426 175.377 176.600 0.337 0.000 0.991 307 K CA -0.525 55.890 56.287 0.212 0.000 0.916 307 K CB 1.428 34.004 32.500 0.126 0.000 1.041 307 K HN 0.762 nan 8.250 nan 0.000 0.455 308 Y N -1.189 119.211 120.300 0.167 0.000 2.609 308 Y HA 0.486 5.035 4.550 -0.002 0.000 0.342 308 Y C -2.983 172.967 175.900 0.084 0.000 1.058 308 Y CA -3.644 54.520 58.100 0.107 0.000 1.055 308 Y CB 0.340 38.848 38.460 0.080 0.000 1.292 308 Y HN 0.381 nan 8.280 nan 0.000 0.476 309 P HA 0.200 nan 4.420 nan 0.000 0.260 309 P C 0.679 178.018 177.300 0.066 0.000 1.207 309 P CA 2.270 65.430 63.100 0.100 0.000 0.780 309 P CB 0.384 32.159 31.700 0.125 0.000 0.789 310 G N 2.152 110.917 108.800 -0.058 0.000 2.194 310 G HA2 0.004 3.963 3.960 -0.002 0.000 0.236 310 G HA3 0.004 3.963 3.960 -0.002 0.000 0.236 310 G C 0.357 175.167 174.900 -0.149 0.000 0.987 310 G CA -0.254 44.843 45.100 -0.005 0.000 0.635 310 G HN 0.941 nan 8.290 nan 0.000 0.520 311 G N -2.194 106.170 108.800 -0.726 0.000 2.435 311 G HA2 0.669 4.628 3.960 -0.002 0.000 0.296 311 G HA3 0.669 4.628 3.960 -0.002 0.000 0.296 311 G C -1.526 172.967 174.900 -0.679 0.000 1.240 311 G CA 0.444 45.175 45.100 -0.615 0.000 0.872 311 G HN 1.567 nan 8.290 nan 0.000 0.480 312 V N -1.100 118.711 119.914 -0.172 0.000 3.087 312 V HA 0.803 4.922 4.120 -0.002 0.000 0.306 312 V C -1.278 175.002 176.094 0.309 0.000 1.187 312 V CA -0.511 61.846 62.300 0.095 0.000 0.999 312 V CB 1.907 33.780 31.823 0.083 0.000 1.049 312 V HN 1.526 nan 8.190 nan 0.000 0.431 313 V N 6.955 127.058 119.914 0.315 0.000 2.735 313 V HA 0.798 4.917 4.120 -0.002 0.000 0.310 313 V C -0.750 175.457 176.094 0.187 0.000 1.061 313 V CA -0.526 61.922 62.300 0.246 0.000 0.913 313 V CB 1.886 33.842 31.823 0.222 0.000 1.005 313 V HN 1.045 nan 8.190 nan 0.000 0.428 314 M N 6.127 125.818 119.600 0.152 0.000 2.327 314 M HA 0.879 5.358 4.480 -0.002 0.000 0.298 314 M C -1.109 175.256 176.300 0.109 0.000 1.065 314 M CA -0.357 55.025 55.300 0.137 0.000 0.916 314 M CB 1.843 34.529 32.600 0.143 0.000 1.630 314 M HN 0.952 nan 8.290 nan 0.000 0.442 315 A N 2.950 125.831 122.820 0.102 0.000 2.475 315 A HA 0.972 5.291 4.320 -0.002 0.000 0.301 315 A C -0.817 176.815 177.584 0.080 0.000 1.059 315 A CA -0.483 51.603 52.037 0.083 0.000 0.710 315 A CB 1.878 20.927 19.000 0.083 0.000 1.288 315 A HN 0.967 nan 8.150 nan 0.000 0.408 316 G N 0.856 109.694 108.800 0.063 0.000 2.612 316 G HA2 0.574 4.533 3.960 -0.002 0.000 0.298 316 G HA3 0.574 4.533 3.960 -0.002 0.000 0.298 316 G C -0.912 174.017 174.900 0.049 0.000 1.336 316 G CA -0.341 44.794 45.100 0.057 0.000 0.953 316 G HN 0.884 nan 8.290 nan 0.000 0.482 317 D N -0.189 120.239 120.400 0.047 0.000 2.393 317 D HA 0.186 4.825 4.640 -0.002 0.000 0.246 317 D C 0.155 176.466 176.300 0.018 0.000 1.275 317 D CA -0.490 53.531 54.000 0.035 0.000 0.979 317 D CB 1.290 42.107 40.800 0.028 0.000 1.101 317 D HN 0.227 nan 8.370 nan 0.000 0.505 318 R N -0.599 119.904 120.500 0.005 0.000 2.508 318 R HA 0.144 4.483 4.340 -0.002 0.000 0.300 318 R C 0.560 176.854 176.300 -0.011 0.000 0.970 318 R CA -0.428 55.668 56.100 -0.006 0.000 1.102 318 R CB -0.181 30.109 30.300 -0.017 0.000 1.246 318 R HN 0.486 nan 8.270 nan 0.000 0.539 319 R N 1.753 122.248 120.500 -0.008 0.000 2.410 319 R HA 0.243 4.582 4.340 -0.002 0.000 0.288 319 R C -0.463 175.836 176.300 -0.002 0.000 1.051 319 R CA 0.064 56.157 56.100 -0.011 0.000 1.021 319 R CB 0.827 31.118 30.300 -0.015 0.000 1.032 319 R HN 0.065 nan 8.270 nan 0.000 0.481 320 S N 1.631 117.329 115.700 -0.004 0.000 2.548 320 S HA 0.617 5.086 4.470 -0.002 0.000 0.286 320 S C -0.662 173.936 174.600 -0.004 0.000 1.098 320 S CA -0.615 57.585 58.200 0.000 0.000 0.930 320 S CB 2.063 65.264 63.200 0.002 0.000 1.070 320 S HN 0.749 nan 8.310 nan 0.000 0.480 321 T N -0.451 114.102 114.554 -0.002 0.000 2.865 321 T HA 0.676 5.025 4.350 -0.002 0.000 0.294 321 T C -1.397 173.301 174.700 -0.003 0.000 1.119 321 T CA -0.869 61.229 62.100 -0.004 0.000 1.007 321 T CB 1.672 70.538 68.868 -0.003 0.000 1.225 321 T HN 0.697 nan 8.240 nan 0.000 0.515 322 Q N 0.771 120.568 119.800 -0.004 0.000 2.444 322 Q HA 0.503 4.842 4.340 -0.002 0.000 0.251 322 Q C 0.562 176.559 176.000 -0.004 0.000 0.939 322 Q CA -0.509 55.292 55.803 -0.004 0.000 0.740 322 Q CB 1.474 30.209 28.738 -0.005 0.000 1.308 322 Q HN 1.383 nan 8.270 nan 0.000 0.461 323 G N 3.170 111.968 108.800 -0.002 0.000 2.583 323 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.292 323 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.292 323 G C 0.524 175.423 174.900 -0.002 0.000 1.203 323 G CA 0.341 45.440 45.100 -0.002 0.000 0.987 323 G HN 0.610 nan 8.290 nan 0.000 0.554 324 N N 0.727 119.425 118.700 -0.003 0.000 2.494 324 N HA 0.076 4.815 4.740 -0.002 0.000 0.182 324 N C 1.228 176.733 175.510 -0.008 0.000 1.076 324 N CA 0.650 53.696 53.050 -0.005 0.000 0.908 324 N CB -0.118 38.365 38.487 -0.006 0.000 0.967 324 N HN 0.538 nan 8.380 nan 0.000 0.449 325 M N 0.935 120.530 119.600 -0.008 0.000 2.217 325 M HA 0.217 4.696 4.480 -0.002 0.000 0.354 325 M C 0.120 176.414 176.300 -0.011 0.000 1.225 325 M CA -0.011 55.284 55.300 -0.010 0.000 1.137 325 M CB 1.318 33.913 32.600 -0.008 0.000 1.576 325 M HN -0.195 nan 8.290 nan 0.000 0.461 326 I N 2.510 123.071 120.570 -0.014 0.000 2.363 326 I HA 0.017 4.185 4.170 -0.002 0.000 0.292 326 I C 0.997 177.106 176.117 -0.013 0.000 1.075 326 I CA 0.060 61.351 61.300 -0.016 0.000 1.333 326 I CB 0.863 38.851 38.000 -0.021 0.000 1.415 326 I HN 0.837 nan 8.210 nan 0.000 0.502 327 S N 3.425 119.119 115.700 -0.011 0.000 2.524 327 S HA 0.337 4.806 4.470 -0.002 0.000 0.215 327 S C 0.589 175.184 174.600 -0.009 0.000 0.986 327 S CA -0.167 58.028 58.200 -0.009 0.000 0.911 327 S CB 0.652 63.848 63.200 -0.007 0.000 0.805 327 S HN 0.694 nan 8.310 nan 0.000 0.501 328 G N 0.292 109.085 108.800 -0.011 0.000 2.733 328 G HA2 0.598 4.557 3.960 -0.002 0.000 0.297 328 G HA3 0.598 4.557 3.960 -0.002 0.000 0.297 328 G C -0.401 174.489 174.900 -0.017 0.000 1.422 328 G CA -0.980 44.114 45.100 -0.011 0.000 0.942 328 G HN 0.121 nan 8.290 nan 0.000 0.510 329 R N -0.298 120.189 120.500 -0.022 0.000 2.531 329 R HA 0.192 4.531 4.340 -0.002 0.000 0.316 329 R C -0.114 176.166 176.300 -0.033 0.000 0.955 329 R CA 0.420 56.501 56.100 -0.033 0.000 1.120 329 R CB 1.011 31.285 30.300 -0.042 0.000 1.361 329 R HN 0.588 nan 8.270 nan 0.000 0.534 330 D N -0.800 119.587 120.400 -0.021 0.000 2.636 330 D HA 0.067 4.706 4.640 -0.002 0.000 0.270 330 D C -0.116 176.176 176.300 -0.012 0.000 1.430 330 D CA -0.338 53.651 54.000 -0.018 0.000 0.796 330 D CB 0.331 41.123 40.800 -0.014 0.000 1.117 330 D HN -0.247 nan 8.370 nan 0.000 0.480 331 V N 0.928 120.836 119.914 -0.010 0.000 2.763 331 V HA 0.125 4.244 4.120 -0.002 0.000 0.306 331 V C 0.801 176.880 176.094 -0.026 0.000 1.059 331 V CA -0.045 62.251 62.300 -0.007 0.000 1.138 331 V CB 0.503 32.329 31.823 0.005 0.000 0.940 331 V HN 0.182 nan 8.190 nan 0.000 0.489 332 R N 3.655 124.122 120.500 -0.056 0.000 2.255 332 R HA 0.405 4.744 4.340 -0.002 0.000 0.326 332 R C 0.284 176.461 176.300 -0.204 0.000 0.986 332 R CA -0.497 55.521 56.100 -0.137 0.000 0.847 332 R CB 1.341 31.528 30.300 -0.189 0.000 1.111 332 R HN 0.650 nan 8.270 nan 0.000 0.452 333 K N 1.081 121.389 120.400 -0.153 0.000 2.374 333 K HA 0.171 4.490 4.320 -0.002 0.000 0.202 333 K C -0.155 176.403 176.600 -0.069 0.000 1.040 333 K CA 0.133 56.385 56.287 -0.058 0.000 1.085 333 K CB 1.205 33.726 32.500 0.035 0.000 0.873 333 K HN 0.195 nan 8.250 nan 0.000 0.539 334 V N 1.995 121.780 119.914 -0.215 0.000 2.384 334 V HA 0.333 4.452 4.120 -0.002 0.000 0.287 334 V C -1.050 174.900 176.094 -0.240 0.000 1.020 334 V CA -0.839 61.410 62.300 -0.084 0.000 0.850 334 V CB 0.559 32.381 31.823 -0.001 0.000 0.987 334 V HN 0.064 nan 8.190 nan 0.000 0.436 335 Y N 3.680 124.030 120.300 0.082 0.000 2.446 335 Y HA 0.596 5.145 4.550 -0.002 0.000 0.345 335 Y C 0.237 176.188 175.900 0.084 0.000 0.984 335 Y CA -0.932 57.215 58.100 0.077 0.000 1.058 335 Y CB 1.862 40.372 38.460 0.083 0.000 1.220 335 Y HN 0.438 nan 8.280 nan 0.000 0.455 336 I N 2.764 123.465 120.570 0.218 0.000 2.379 336 I HA 0.039 4.208 4.170 -0.002 0.000 0.290 336 I C 0.771 176.977 176.117 0.149 0.000 1.063 336 I CA 0.172 61.559 61.300 0.146 0.000 1.351 336 I CB 1.003 39.052 38.000 0.081 0.000 1.410 336 I HN 0.857 nan 8.210 nan 0.000 0.505 337 T N 0.456 115.093 114.554 0.139 0.000 3.057 337 T HA 0.114 4.463 4.350 -0.002 0.000 0.254 337 T C 0.131 174.829 174.700 -0.003 0.000 1.094 337 T CA -0.022 62.125 62.100 0.078 0.000 1.088 337 T CB -0.078 68.864 68.868 0.123 0.000 0.934 337 T HN 0.726 nan 8.240 nan 0.000 0.497 338 D N -0.636 119.777 120.400 0.022 0.000 2.738 338 D HA 0.131 4.770 4.640 -0.002 0.000 0.308 338 D C -0.499 175.798 176.300 -0.005 0.000 1.311 338 D CA -0.635 53.368 54.000 0.005 0.000 0.799 338 D CB 0.183 40.982 40.800 -0.001 0.000 1.332 338 D HN -0.223 nan 8.370 nan 0.000 0.441 339 D N -1.003 119.369 120.400 -0.047 0.000 2.271 339 D HA -0.138 4.501 4.640 -0.002 0.000 0.207 339 D C 0.337 176.344 176.300 -0.489 0.000 0.983 339 D CA 1.486 55.335 54.000 -0.251 0.000 0.878 339 D CB 0.040 40.662 40.800 -0.298 0.000 0.920 339 D HN 0.370 nan 8.370 nan 0.000 0.479 340 Y N -0.675 119.669 120.300 0.073 0.000 2.682 340 Y HA 0.168 4.717 4.550 -0.001 0.000 0.251 340 Y C 0.431 176.426 175.900 0.159 0.000 1.172 340 Y CA -0.391 57.774 58.100 0.109 0.000 1.186 340 Y CB 0.748 39.281 38.460 0.122 0.000 1.216 340 Y HN -0.197 nan 8.280 nan 0.000 0.540 341 T N -1.789 112.901 114.554 0.227 0.000 2.900 341 T HA 0.906 5.255 4.350 -0.002 0.000 0.303 341 T C -0.846 173.977 174.700 0.206 0.000 1.142 341 T CA -0.803 61.453 62.100 0.261 0.000 1.007 341 T CB 2.130 71.180 68.868 0.304 0.000 1.156 341 T HN 0.072 nan 8.240 nan 0.000 0.490 342 A N 1.478 124.437 122.820 0.231 0.000 2.435 342 A HA 0.853 5.172 4.320 -0.002 0.000 0.304 342 A C -0.327 177.403 177.584 0.243 0.000 1.064 342 A CA -0.907 51.259 52.037 0.216 0.000 0.727 342 A CB 1.785 20.891 19.000 0.176 0.000 1.284 342 A HN 0.939 nan 8.150 nan 0.000 0.415 343 T N 0.955 115.664 114.554 0.258 0.000 2.848 343 T HA 0.671 5.020 4.350 -0.002 0.000 0.285 343 T C 0.064 174.924 174.700 0.267 0.000 0.995 343 T CA -0.135 62.105 62.100 0.233 0.000 0.970 343 T CB 1.730 70.717 68.868 0.198 0.000 0.976 343 T HN 1.156 nan 8.240 nan 0.000 0.441 344 G N 2.337 111.262 108.800 0.209 0.000 2.461 344 G HA2 0.757 4.716 3.960 -0.002 0.000 0.323 344 G HA3 0.757 4.716 3.960 -0.002 0.000 0.323 344 G C -0.928 174.080 174.900 0.181 0.000 1.229 344 G CA -0.689 44.530 45.100 0.199 0.000 0.941 344 G HN 0.739 nan 8.290 nan 0.000 0.477 345 I N 0.908 121.592 120.570 0.190 0.000 2.647 345 I HA 0.668 4.837 4.170 -0.002 0.000 0.295 345 I C 0.101 176.289 176.117 0.120 0.000 1.078 345 I CA -1.082 60.311 61.300 0.155 0.000 1.048 345 I CB 2.256 40.355 38.000 0.165 0.000 1.239 345 I HN 0.604 nan 8.210 nan 0.000 0.421 346 A N 3.414 126.294 122.820 0.099 0.000 2.386 346 A HA 1.023 5.342 4.320 -0.002 0.000 0.308 346 A C 0.101 177.715 177.584 0.050 0.000 1.128 346 A CA 0.003 52.084 52.037 0.073 0.000 0.789 346 A CB 1.625 20.670 19.000 0.076 0.000 1.325 346 A HN 1.281 nan 8.150 nan 0.000 0.437 347 G N -0.759 108.059 108.800 0.031 0.000 2.378 347 G HA2 0.149 4.108 3.960 -0.002 0.000 0.198 347 G HA3 0.149 4.108 3.960 -0.002 0.000 0.198 347 G C -0.129 174.762 174.900 -0.015 0.000 1.223 347 G CA -0.232 44.873 45.100 0.008 0.000 1.088 347 G HN 1.400 nan 8.290 nan 0.000 0.530 348 T N 1.944 116.472 114.554 -0.044 0.000 2.793 348 T HA 0.444 4.793 4.350 -0.002 0.000 0.289 348 T C 1.840 176.496 174.700 -0.074 0.000 0.956 348 T CA 1.142 63.206 62.100 -0.059 0.000 1.177 348 T CB 1.069 69.888 68.868 -0.082 0.000 0.897 348 T HN 1.711 nan 8.240 nan 0.000 0.533 349 A N 4.252 127.046 122.820 -0.042 0.000 1.892 349 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 349 A C 2.575 180.126 177.584 -0.056 0.000 1.188 349 A CA 1.964 53.983 52.037 -0.030 0.000 0.631 349 A CB -1.107 17.888 19.000 -0.008 0.000 0.822 349 A HN 0.944 nan 8.150 nan 0.000 0.447 350 A N -0.772 122.006 122.820 -0.070 0.000 1.908 350 A HA -0.017 4.302 4.320 -0.002 0.000 0.218 350 A C 2.229 179.724 177.584 -0.147 0.000 1.181 350 A CA 1.965 53.953 52.037 -0.082 0.000 0.627 350 A CB -0.920 18.037 19.000 -0.071 0.000 0.818 350 A HN 0.497 nan 8.150 nan 0.000 0.445 351 V N -0.325 119.454 119.914 -0.224 0.000 2.453 351 V HA -0.158 3.961 4.120 -0.002 0.000 0.247 351 V C 2.988 178.746 176.094 -0.561 0.000 1.048 351 V CA 1.654 63.691 62.300 -0.437 0.000 1.049 351 V CB -1.287 30.220 31.823 -0.527 0.000 0.672 351 V HN 0.605 nan 8.190 nan 0.000 0.457 352 A N 0.149 122.775 122.820 -0.323 0.000 1.877 352 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 352 A C 2.408 179.939 177.584 -0.088 0.000 1.186 352 A CA 2.123 54.058 52.037 -0.170 0.000 0.620 352 A CB -0.764 18.224 19.000 -0.021 0.000 0.822 352 A HN 0.314 nan 8.150 nan 0.000 0.443 353 V N 0.040 119.913 119.914 -0.068 0.000 2.343 353 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 353 V C 2.521 178.553 176.094 -0.104 0.000 1.051 353 V CA 2.272 64.533 62.300 -0.065 0.000 1.036 353 V CB -0.666 31.160 31.823 0.005 0.000 0.654 353 V HN 0.704 nan 8.190 nan 0.000 0.451 354 E N -0.559 119.586 120.200 -0.091 0.000 2.106 354 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 354 E C 2.222 178.867 176.600 0.076 0.000 0.984 354 E CA 1.128 57.505 56.400 -0.037 0.000 0.806 354 E CB -0.058 29.609 29.700 -0.055 0.000 0.750 354 E HN 0.504 nan 8.360 nan 0.000 0.458 355 F N 0.964 120.849 119.950 -0.108 0.000 2.069 355 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 355 F C 2.499 178.219 175.800 -0.133 0.000 1.113 355 F CA 1.163 59.087 58.000 -0.126 0.000 1.214 355 F CB -1.362 37.544 39.000 -0.156 0.000 0.978 355 F HN 0.072 nan 8.300 nan 0.000 0.474 356 A N -0.395 122.417 122.820 -0.013 0.000 1.902 356 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 356 A C 2.415 179.903 177.584 -0.160 0.000 1.181 356 A CA 1.775 53.688 52.037 -0.206 0.000 0.623 356 A CB -0.772 17.743 19.000 -0.808 0.000 0.818 356 A HN 0.322 nan 8.150 nan 0.000 0.443 357 R N -1.092 119.311 120.500 -0.162 0.000 2.066 357 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 357 R C 2.054 178.346 176.300 -0.014 0.000 1.131 357 R CA 1.528 57.579 56.100 -0.082 0.000 0.955 357 R CB -0.376 29.884 30.300 -0.066 0.000 0.851 357 R HN 0.416 nan 8.270 nan 0.000 0.432 358 L N 0.126 121.362 121.223 0.021 0.000 2.056 358 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 358 L C 1.946 178.852 176.870 0.061 0.000 1.078 358 L CA 1.729 56.589 54.840 0.034 0.000 0.749 358 L CB -0.981 41.111 42.059 0.055 0.000 0.901 358 L HN 0.230 nan 8.230 nan 0.000 0.433 359 Y N 0.323 120.575 120.300 -0.080 0.000 2.181 359 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 359 Y C 2.389 178.251 175.900 -0.063 0.000 1.146 359 Y CA 1.663 59.702 58.100 -0.102 0.000 1.164 359 Y CB -0.682 37.691 38.460 -0.146 0.000 0.982 359 Y HN 0.242 nan 8.280 nan 0.000 0.515 360 A N -0.957 121.823 122.820 -0.066 0.000 1.930 360 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 360 A C 2.387 179.915 177.584 -0.094 0.000 1.175 360 A CA 1.787 53.743 52.037 -0.135 0.000 0.627 360 A CB -1.232 17.742 19.000 -0.043 0.000 0.815 360 A HN 0.316 nan 8.150 nan 0.000 0.443 361 V N -0.024 119.862 119.914 -0.048 0.000 2.358 361 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 361 V C 2.505 178.588 176.094 -0.018 0.000 1.047 361 V CA 2.255 64.541 62.300 -0.024 0.000 1.035 361 V CB -0.599 31.208 31.823 -0.028 0.000 0.658 361 V HN 0.778 nan 8.190 nan 0.000 0.452 362 E N -0.326 119.846 120.200 -0.047 0.000 2.110 362 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 362 E C 2.145 178.748 176.600 0.006 0.000 0.988 362 E CA 1.079 57.470 56.400 -0.015 0.000 0.804 362 E CB -0.007 29.687 29.700 -0.010 0.000 0.745 362 E HN 0.372 nan 8.360 nan 0.000 0.458 363 L N 1.239 122.376 121.223 -0.143 0.000 2.056 363 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 363 L C 2.289 179.169 176.870 0.017 0.000 1.078 363 L CA 1.795 56.550 54.840 -0.141 0.000 0.749 363 L CB -0.666 41.195 42.059 -0.330 0.000 0.901 363 L HN 0.200 nan 8.230 nan 0.000 0.433 364 E N -1.831 118.382 120.200 0.021 0.000 2.158 364 E HA -0.249 4.100 4.350 -0.002 0.000 0.191 364 E C 2.153 178.818 176.600 0.109 0.000 0.982 364 E CA 0.632 57.066 56.400 0.057 0.000 0.823 364 E CB 0.049 29.770 29.700 0.034 0.000 0.766 364 E HN 0.561 nan 8.360 nan 0.000 0.468 365 H N -0.759 118.323 119.070 0.021 0.000 2.321 365 H HA -0.206 4.349 4.556 -0.002 0.000 0.300 365 H C 1.787 177.140 175.328 0.043 0.000 1.087 365 H CA 2.261 58.324 56.048 0.025 0.000 1.319 365 H CB -0.357 29.421 29.762 0.026 0.000 1.379 365 H HN 0.278 nan 8.280 nan 0.000 0.501 366 Y N 1.097 121.424 120.300 0.045 0.000 2.145 366 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 366 Y C 2.690 178.556 175.900 -0.056 0.000 1.145 366 Y CA 2.112 60.195 58.100 -0.028 0.000 1.148 366 Y CB -0.223 38.238 38.460 0.002 0.000 0.981 366 Y HN 0.385 nan 8.280 nan 0.000 0.507 367 E N 0.109 120.403 120.200 0.157 0.000 2.085 367 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 367 E C 2.019 178.591 176.600 -0.047 0.000 0.994 367 E CA 1.648 58.095 56.400 0.077 0.000 0.801 367 E CB -0.040 29.717 29.700 0.096 0.000 0.743 367 E HN 0.507 nan 8.360 nan 0.000 0.453 368 K N -0.003 120.353 120.400 -0.073 0.000 2.103 368 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 368 K C 2.285 178.780 176.600 -0.175 0.000 1.052 368 K CA 0.753 56.979 56.287 -0.101 0.000 0.945 368 K CB -0.007 32.446 32.500 -0.079 0.000 0.722 368 K HN 0.178 nan 8.250 nan 0.000 0.443 369 L N 0.962 122.013 121.223 -0.286 0.000 2.056 369 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 369 L C 1.971 178.662 176.870 -0.299 0.000 1.078 369 L CA 1.085 55.733 54.840 -0.320 0.000 0.749 369 L CB -0.107 41.691 42.059 -0.433 0.000 0.901 369 L HN 0.137 nan 8.230 nan 0.000 0.433 370 E N -0.607 119.352 120.200 -0.401 0.000 2.447 370 E HA 0.074 4.423 4.350 -0.002 0.000 0.195 370 E C 1.606 178.100 176.600 -0.177 0.000 1.028 370 E CA 0.787 56.972 56.400 -0.359 0.000 0.876 370 E CB 0.535 29.835 29.700 -0.667 0.000 0.885 370 E HN 0.460 nan 8.360 nan 0.000 0.500 371 G N 0.901 109.626 108.800 -0.126 0.000 2.205 371 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.261 371 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.261 371 G C 0.244 175.144 174.900 0.000 0.000 0.980 371 G CA 0.542 45.611 45.100 -0.051 0.000 0.632 371 G HN 0.312 nan 8.290 nan 0.000 0.533 372 V N 1.538 121.469 119.914 0.028 0.000 3.049 372 V HA 0.816 4.935 4.120 -0.002 0.000 0.309 372 V C -2.273 173.938 176.094 0.194 0.000 1.148 372 V CA -1.512 60.849 62.300 0.102 0.000 0.990 372 V CB 2.634 34.519 31.823 0.102 0.000 1.039 372 V HN 0.102 nan 8.190 nan 0.000 0.430 373 P HA 0.282 nan 4.420 nan 0.000 0.274 373 P C -0.297 177.113 177.300 0.182 0.000 1.237 373 P CA -0.286 62.936 63.100 0.203 0.000 0.793 373 P CB 0.867 32.659 31.700 0.153 0.000 0.977 374 L N 1.071 122.307 121.223 0.023 0.000 2.483 374 L HA 0.079 4.418 4.340 -0.002 0.000 0.275 374 L C 1.636 178.486 176.870 -0.032 0.000 1.220 374 L CA 0.077 54.796 54.840 -0.202 0.000 0.833 374 L CB -0.112 41.698 42.059 -0.416 0.000 1.102 374 L HN 0.522 nan 8.230 nan 0.000 0.490 375 T N -1.520 113.016 114.554 -0.031 0.000 2.748 375 T HA -0.016 4.333 4.350 -0.002 0.000 0.304 375 T C 0.868 175.588 174.700 0.033 0.000 1.041 375 T CA -0.283 61.864 62.100 0.078 0.000 1.033 375 T CB 0.446 69.341 68.868 0.043 0.000 0.995 375 T HN 0.429 nan 8.240 nan 0.000 0.536 376 F N 1.452 121.392 119.950 -0.016 0.000 2.171 376 F HA 0.055 4.581 4.527 -0.002 0.000 0.300 376 F C 2.602 178.348 175.800 -0.090 0.000 1.090 376 F CA 1.466 59.439 58.000 -0.045 0.000 1.293 376 F CB -1.051 37.918 39.000 -0.051 0.000 1.013 376 F HN 0.758 nan 8.300 nan 0.000 0.486 377 A N 0.028 122.772 122.820 -0.127 0.000 1.933 377 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 377 A C 2.506 179.885 177.584 -0.342 0.000 1.175 377 A CA 1.662 53.540 52.037 -0.264 0.000 0.628 377 A CB -1.749 17.173 19.000 -0.130 0.000 0.814 377 A HN 0.479 nan 8.150 nan 0.000 0.444 378 G N -0.384 108.264 108.800 -0.255 0.000 2.408 378 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 378 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 378 G C 1.655 176.385 174.900 -0.283 0.000 1.150 378 G CA 1.006 45.949 45.100 -0.261 0.000 0.776 378 G HN 0.585 nan 8.290 nan 0.000 0.542 379 K N -0.106 120.104 120.400 -0.316 0.000 2.057 379 K HA 0.064 4.383 4.320 -0.002 0.000 0.207 379 K C 2.385 178.859 176.600 -0.209 0.000 1.049 379 K CA 0.790 56.934 56.287 -0.238 0.000 0.931 379 K CB -0.210 32.118 32.500 -0.287 0.000 0.714 379 K HN 0.308 nan 8.250 nan 0.000 0.440 380 I N 1.474 121.767 120.570 -0.461 0.000 2.179 380 I HA -0.307 3.862 4.170 -0.002 0.000 0.242 380 I C 2.257 178.173 176.117 -0.336 0.000 1.088 380 I CA 1.138 62.195 61.300 -0.406 0.000 1.357 380 I CB -0.314 37.248 38.000 -0.729 0.000 1.051 380 I HN 0.198 nan 8.210 nan 0.000 0.409 381 N N 0.746 119.207 118.700 -0.399 0.000 2.166 381 N HA -0.180 4.559 4.740 -0.002 0.000 0.186 381 N C 1.921 177.347 175.510 -0.141 0.000 1.019 381 N CA 1.298 54.186 53.050 -0.270 0.000 0.856 381 N CB 0.041 38.398 38.487 -0.216 0.000 0.993 381 N HN 0.031 nan 8.380 nan 0.000 0.426 382 R N 0.164 120.593 120.500 -0.119 0.000 2.096 382 R HA -0.051 4.288 4.340 -0.002 0.000 0.235 382 R C 1.918 178.136 176.300 -0.137 0.000 1.127 382 R CA 0.514 56.580 56.100 -0.056 0.000 0.968 382 R CB -1.371 28.946 30.300 0.028 0.000 0.861 382 R HN 0.325 nan 8.270 nan 0.000 0.440 383 L N 0.682 121.733 121.223 -0.287 0.000 2.056 383 L HA 0.036 4.375 4.340 -0.002 0.000 0.207 383 L C 2.083 178.599 176.870 -0.590 0.000 1.078 383 L CA 1.909 56.292 54.840 -0.761 0.000 0.749 383 L CB -0.932 40.413 42.059 -1.190 0.000 0.901 383 L HN 0.153 nan 8.230 nan 0.000 0.433 384 A N -0.271 122.428 122.820 -0.202 0.000 1.902 384 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 384 A C 2.293 179.858 177.584 -0.033 0.000 1.181 384 A CA 2.167 54.251 52.037 0.079 0.000 0.623 384 A CB -0.868 18.336 19.000 0.339 0.000 0.818 384 A HN 0.492 nan 8.150 nan 0.000 0.443 385 I N -1.075 119.455 120.570 -0.065 0.000 2.315 385 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 385 I C 2.705 178.754 176.117 -0.113 0.000 1.117 385 I CA 1.670 62.938 61.300 -0.052 0.000 1.404 385 I CB -0.197 37.780 38.000 -0.038 0.000 1.071 385 I HN 0.462 nan 8.210 nan 0.000 0.419 386 M N 0.260 119.723 119.600 -0.228 0.000 2.117 386 M HA -0.199 4.280 4.480 -0.002 0.000 0.262 386 M C 2.295 178.365 176.300 -0.384 0.000 1.065 386 M CA 1.780 56.888 55.300 -0.319 0.000 1.114 386 M CB 0.031 32.324 32.600 -0.511 0.000 1.361 386 M HN 0.033 nan 8.290 nan 0.000 0.408 387 V N 0.405 120.036 119.914 -0.471 0.000 2.295 387 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 387 V C 2.434 178.518 176.094 -0.015 0.000 1.049 387 V CA 2.109 64.249 62.300 -0.267 0.000 1.024 387 V CB -0.902 30.803 31.823 -0.196 0.000 0.648 387 V HN 0.509 nan 8.190 nan 0.000 0.447 388 R N 1.470 121.961 120.500 -0.014 0.000 2.105 388 R HA -0.118 4.221 4.340 -0.002 0.000 0.239 388 R C 2.154 178.476 176.300 0.035 0.000 1.135 388 R CA 1.915 58.033 56.100 0.030 0.000 0.967 388 R CB -1.347 28.973 30.300 0.034 0.000 0.861 388 R HN 0.457 nan 8.270 nan 0.000 0.442 389 G N -0.703 108.110 108.800 0.021 0.000 2.498 389 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.219 389 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.219 389 G C 1.253 176.198 174.900 0.076 0.000 1.119 389 G CA 0.816 45.940 45.100 0.040 0.000 0.766 389 G HN 0.469 nan 8.290 nan 0.000 0.552 390 N N -0.404 118.370 118.700 0.124 0.000 2.280 390 N HA 0.095 4.834 4.740 -0.002 0.000 0.192 390 N C 1.781 177.346 175.510 0.092 0.000 1.109 390 N CA -0.227 52.909 53.050 0.143 0.000 0.855 390 N CB -0.013 38.648 38.487 0.290 0.000 0.974 390 N HN 0.150 nan 8.380 nan 0.000 0.482 391 L N 0.612 121.879 121.223 0.074 0.000 2.013 391 L HA -0.061 4.278 4.340 -0.002 0.000 0.212 391 L C 2.049 178.941 176.870 0.037 0.000 1.073 391 L CA 2.074 56.947 54.840 0.054 0.000 0.753 391 L CB -1.103 40.983 42.059 0.045 0.000 0.890 391 L HN 0.199 nan 8.230 nan 0.000 0.432 392 A N -0.497 122.341 122.820 0.031 0.000 1.865 392 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 392 A C 2.463 180.057 177.584 0.016 0.000 1.191 392 A CA 2.326 54.375 52.037 0.021 0.000 0.623 392 A CB -1.382 17.629 19.000 0.018 0.000 0.826 392 A HN 0.609 nan 8.150 nan 0.000 0.444 393 A N -0.340 122.490 122.820 0.017 0.000 1.933 393 A HA 0.138 4.457 4.320 -0.002 0.000 0.218 393 A C 2.494 180.079 177.584 0.001 0.000 1.175 393 A CA 2.193 54.232 52.037 0.004 0.000 0.628 393 A CB -1.011 17.987 19.000 -0.003 0.000 0.814 393 A HN 1.142 nan 8.150 nan 0.000 0.444 394 A N -0.560 122.267 122.820 0.013 0.000 1.933 394 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 394 A C 2.196 179.787 177.584 0.011 0.000 1.175 394 A CA 1.763 53.808 52.037 0.013 0.000 0.628 394 A CB -0.546 18.475 19.000 0.036 0.000 0.814 394 A HN 0.533 nan 8.150 nan 0.000 0.444 395 M N -0.994 118.614 119.600 0.014 0.000 2.358 395 M HA -0.153 4.326 4.480 -0.002 0.000 0.264 395 M C 1.742 178.046 176.300 0.005 0.000 1.064 395 M CA 1.089 56.395 55.300 0.011 0.000 1.093 395 M CB -0.164 32.443 32.600 0.012 0.000 1.401 395 M HN 0.466 nan 8.290 nan 0.000 0.440 396 Q N -0.552 119.249 119.800 0.002 0.000 2.320 396 Q HA 0.136 4.475 4.340 -0.002 0.000 0.201 396 Q C 0.930 176.927 176.000 -0.005 0.000 0.910 396 Q CA 0.330 56.132 55.803 -0.002 0.000 0.946 396 Q CB 0.595 29.331 28.738 -0.003 0.000 1.062 396 Q HN 0.698 nan 8.270 nan 0.000 0.503 397 G N 0.307 109.104 108.800 -0.005 0.000 2.141 397 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.231 397 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.231 397 G C 0.309 175.197 174.900 -0.019 0.000 0.984 397 G CA -0.330 44.764 45.100 -0.009 0.000 0.660 397 G HN 0.302 nan 8.290 nan 0.000 0.525 398 L N 0.484 121.692 121.223 -0.024 0.000 2.741 398 L HA 0.418 4.757 4.340 -0.002 0.000 0.237 398 L C 1.234 178.069 176.870 -0.059 0.000 1.178 398 L CA -0.184 54.628 54.840 -0.048 0.000 0.973 398 L CB -0.426 41.601 42.059 -0.054 0.000 1.255 398 L HN 0.433 nan 8.230 nan 0.000 0.498 399 L N 1.590 122.796 121.223 -0.028 0.000 2.499 399 L HA 0.414 4.753 4.340 -0.002 0.000 0.273 399 L C 0.161 177.016 176.870 -0.025 0.000 1.195 399 L CA 0.394 55.229 54.840 -0.008 0.000 0.882 399 L CB 0.610 42.678 42.059 0.016 0.000 1.133 399 L HN 0.178 nan 8.230 nan 0.000 0.483 400 A N 6.308 129.123 122.820 -0.008 0.000 2.449 400 A HA 0.770 5.089 4.320 -0.002 0.000 0.302 400 A C -1.406 176.270 177.584 0.154 0.000 1.048 400 A CA -0.626 51.414 52.037 0.004 0.000 0.708 400 A CB 1.190 20.070 19.000 -0.200 0.000 1.274 400 A HN 0.703 nan 8.150 nan 0.000 0.410 401 L N 3.632 124.938 121.223 0.140 0.000 2.376 401 L HA 0.519 4.858 4.340 -0.002 0.000 0.275 401 L C -2.418 174.541 176.870 0.148 0.000 0.987 401 L CA -1.806 53.129 54.840 0.159 0.000 0.828 401 L CB 2.843 44.983 42.059 0.134 0.000 1.249 401 L HN 0.552 nan 8.230 nan 0.000 0.409 402 P HA 0.380 nan 4.420 nan 0.000 0.283 402 P C -1.441 175.964 177.300 0.175 0.000 1.271 402 P CA -0.695 62.434 63.100 0.049 0.000 0.841 402 P CB 2.627 34.193 31.700 -0.224 0.000 1.122 403 L N 2.014 123.346 121.223 0.181 0.000 2.381 403 L HA 0.548 4.887 4.340 -0.002 0.000 0.274 403 L C -1.393 175.622 176.870 0.241 0.000 0.988 403 L CA -0.921 54.070 54.840 0.251 0.000 0.824 403 L CB 1.434 43.608 42.059 0.190 0.000 1.263 403 L HN 0.178 nan 8.230 nan 0.000 0.410 404 L N 5.040 126.461 121.223 0.330 0.000 2.322 404 L HA 0.947 5.286 4.340 -0.002 0.000 0.281 404 L C -0.694 176.361 176.870 0.309 0.000 1.014 404 L CA -0.051 54.978 54.840 0.315 0.000 0.815 404 L CB 1.515 43.810 42.059 0.394 0.000 1.247 404 L HN 0.797 nan 8.230 nan 0.000 0.421 405 A N 3.148 126.140 122.820 0.287 0.000 2.386 405 A HA 0.977 5.296 4.320 -0.002 0.000 0.311 405 A C -0.354 177.397 177.584 0.279 0.000 1.068 405 A CA 0.128 52.314 52.037 0.248 0.000 0.743 405 A CB 1.478 20.595 19.000 0.196 0.000 1.258 405 A HN 1.009 nan 8.150 nan 0.000 0.429 406 G N -0.745 108.168 108.800 0.188 0.000 2.649 406 G HA2 0.531 4.490 3.960 -0.002 0.000 0.290 406 G HA3 0.531 4.490 3.960 -0.002 0.000 0.290 406 G C -2.163 172.729 174.900 -0.013 0.000 1.426 406 G CA -0.417 44.785 45.100 0.170 0.000 0.794 406 G HN 1.061 nan 8.290 nan 0.000 0.483 407 Y N 0.798 121.055 120.300 -0.073 0.000 2.361 407 Y HA 0.546 5.095 4.550 -0.002 0.000 0.337 407 Y C -1.093 174.650 175.900 -0.261 0.000 0.965 407 Y CA -0.934 57.083 58.100 -0.138 0.000 1.091 407 Y CB 2.277 40.771 38.460 0.056 0.000 1.182 407 Y HN 0.456 nan 8.280 nan 0.000 0.450 408 D N 6.820 126.789 120.400 -0.718 0.000 2.411 408 D HA 0.102 4.741 4.640 -0.002 0.000 0.225 408 D C 1.308 177.279 176.300 -0.549 0.000 1.156 408 D CA -0.198 53.475 54.000 -0.546 0.000 0.874 408 D CB 0.493 40.997 40.800 -0.493 0.000 1.034 408 D HN 0.731 nan 8.370 nan 0.000 0.502 409 I N 1.527 121.786 120.570 -0.518 0.000 2.454 409 I HA -0.186 3.983 4.170 -0.002 0.000 0.254 409 I C 0.782 176.682 176.117 -0.362 0.000 1.156 409 I CA 0.989 62.009 61.300 -0.467 0.000 1.433 409 I CB -0.281 37.313 38.000 -0.676 0.000 1.082 409 I HN 0.283 nan 8.210 nan 0.000 0.432 410 H N 1.827 120.816 119.070 -0.136 0.000 2.539 410 H HA 0.475 5.031 4.556 -0.002 0.000 0.269 410 H C 1.168 176.435 175.328 -0.103 0.000 0.980 410 H CA 0.102 56.096 56.048 -0.090 0.000 1.152 410 H CB -0.362 29.367 29.762 -0.054 0.000 1.407 410 H HN 0.433 nan 8.280 nan 0.000 0.564 411 A N 1.210 123.972 122.820 -0.097 0.000 2.445 411 A HA 0.180 4.499 4.320 -0.002 0.000 0.242 411 A C 1.594 179.132 177.584 -0.077 0.000 1.075 411 A CA 0.320 52.287 52.037 -0.117 0.000 0.777 411 A CB 0.450 19.307 19.000 -0.238 0.000 1.013 411 A HN 0.418 nan 8.150 nan 0.000 0.493 412 S N 0.981 116.648 115.700 -0.054 0.000 2.348 412 S HA -0.125 4.344 4.470 -0.002 0.000 0.221 412 S C 0.618 175.193 174.600 -0.041 0.000 1.033 412 S CA 1.351 59.531 58.200 -0.034 0.000 1.010 412 S CB -0.418 62.767 63.200 -0.025 0.000 0.891 412 S HN 0.839 nan 8.310 nan 0.000 0.442 413 D N 2.609 122.975 120.400 -0.058 0.000 2.412 413 D HA 0.422 5.061 4.640 -0.002 0.000 0.224 413 D C -2.041 174.214 176.300 -0.076 0.000 1.093 413 D CA -2.667 51.303 54.000 -0.050 0.000 0.850 413 D CB 1.500 42.276 40.800 -0.039 0.000 1.046 413 D HN -0.082 nan 8.370 nan 0.000 0.507 414 P HA -0.189 nan 4.420 nan 0.000 0.216 414 P C 1.252 178.562 177.300 0.017 0.000 1.153 414 P CA 1.005 64.106 63.100 0.001 0.000 0.858 414 P CB 0.266 32.011 31.700 0.076 0.000 0.789 415 Q N -0.669 119.136 119.800 0.008 0.000 2.226 415 Q HA -0.075 4.264 4.340 -0.002 0.000 0.204 415 Q C 1.691 177.669 176.000 -0.037 0.000 0.975 415 Q CA 1.819 57.628 55.803 0.011 0.000 0.866 415 Q CB -0.614 28.133 28.738 0.015 0.000 0.915 415 Q HN 0.369 nan 8.270 nan 0.000 0.440 416 S N -1.827 113.828 115.700 -0.076 0.000 2.593 416 S HA 0.401 4.870 4.470 -0.002 0.000 0.236 416 S C 1.386 175.863 174.600 -0.205 0.000 0.991 416 S CA 0.204 58.340 58.200 -0.107 0.000 0.963 416 S CB 0.638 63.796 63.200 -0.070 0.000 0.865 416 S HN 0.219 nan 8.310 nan 0.000 0.488 417 A N 1.337 123.959 122.820 -0.329 0.000 2.248 417 A HA 0.430 4.749 4.320 -0.002 0.000 0.210 417 A C 1.334 178.528 177.584 -0.650 0.000 1.174 417 A CA 0.429 52.102 52.037 -0.607 0.000 0.750 417 A CB -1.080 17.276 19.000 -1.073 0.000 0.780 417 A HN 0.685 nan 8.150 nan 0.000 0.478 418 G N 0.043 108.615 108.800 -0.379 0.000 2.398 418 G HA2 0.451 4.410 3.960 -0.002 0.000 0.246 418 G HA3 0.451 4.410 3.960 -0.002 0.000 0.246 418 G C -0.106 174.643 174.900 -0.251 0.000 1.289 418 G CA -0.443 44.510 45.100 -0.245 0.000 0.869 418 G HN 0.259 nan 8.290 nan 0.000 0.543 419 R N 1.474 121.816 120.500 -0.262 0.000 2.621 419 R HA 0.476 4.815 4.340 -0.002 0.000 0.292 419 R C -0.903 175.389 176.300 -0.014 0.000 0.969 419 R CA -0.740 55.219 56.100 -0.234 0.000 0.887 419 R CB 2.185 32.079 30.300 -0.677 0.000 1.180 419 R HN 0.469 nan 8.270 nan 0.000 0.450 420 I N 2.400 123.002 120.570 0.053 0.000 2.466 420 I HA 0.402 4.571 4.170 -0.002 0.000 0.289 420 I C -0.615 175.578 176.117 0.126 0.000 1.026 420 I CA -1.041 60.326 61.300 0.111 0.000 1.078 420 I CB 2.367 40.407 38.000 0.067 0.000 1.249 420 I HN 0.095 nan 8.210 nan 0.000 0.429 421 V N 4.609 124.628 119.914 0.175 0.000 2.531 421 V HA 0.481 4.600 4.120 -0.002 0.000 0.301 421 V C -0.017 176.092 176.094 0.025 0.000 1.034 421 V CA -0.586 61.760 62.300 0.077 0.000 0.865 421 V CB 1.904 33.771 31.823 0.074 0.000 0.995 421 V HN 0.844 nan 8.190 nan 0.000 0.424 422 S N 3.602 119.234 115.700 -0.114 0.000 2.638 422 S HA 0.898 5.367 4.470 -0.002 0.000 0.298 422 S C -1.032 173.376 174.600 -0.320 0.000 1.111 422 S CA -0.596 57.581 58.200 -0.039 0.000 1.027 422 S CB 1.679 64.887 63.200 0.013 0.000 1.064 422 S HN 0.368 nan 8.310 nan 0.000 0.525 423 F N 0.457 120.448 119.950 0.070 0.000 2.588 423 F HA 0.484 5.010 4.527 -0.001 0.000 0.310 423 F C -0.170 175.655 175.800 0.043 0.000 1.082 423 F CA -0.799 57.241 58.000 0.067 0.000 0.929 423 F CB 1.939 40.960 39.000 0.035 0.000 1.254 423 F HN 0.771 nan 8.300 nan 0.000 0.455 424 D N 0.793 121.305 120.400 0.186 0.000 2.494 424 D HA 0.528 5.167 4.640 -0.002 0.000 0.259 424 D C 0.751 177.129 176.300 0.130 0.000 1.109 424 D CA -0.629 53.441 54.000 0.116 0.000 1.040 424 D CB 0.973 41.800 40.800 0.045 0.000 1.175 424 D HN 0.523 nan 8.370 nan 0.000 0.584 425 A N -0.238 122.638 122.820 0.092 0.000 2.076 425 A HA 0.110 4.429 4.320 -0.002 0.000 0.220 425 A C 1.924 179.556 177.584 0.081 0.000 1.160 425 A CA 1.766 53.856 52.037 0.089 0.000 0.653 425 A CB -1.103 17.936 19.000 0.066 0.000 0.801 425 A HN 0.688 nan 8.150 nan 0.000 0.455 426 A N -2.084 120.776 122.820 0.067 0.000 2.307 426 A HA 0.450 4.769 4.320 -0.002 0.000 0.218 426 A C 1.618 179.247 177.584 0.075 0.000 1.228 426 A CA 1.039 53.110 52.037 0.056 0.000 0.857 426 A CB -0.732 18.287 19.000 0.032 0.000 0.897 426 A HN 1.799 nan 8.150 nan 0.000 0.495 427 G N -1.652 107.218 108.800 0.117 0.000 2.176 427 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.232 427 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.232 427 G C 0.674 175.717 174.900 0.239 0.000 0.986 427 G CA 0.072 45.279 45.100 0.178 0.000 0.643 427 G HN 1.388 nan 8.290 nan 0.000 0.522 428 G N 0.435 109.304 108.800 0.115 0.000 2.406 428 G HA2 0.494 4.453 3.960 -0.002 0.000 0.251 428 G HA3 0.494 4.453 3.960 -0.002 0.000 0.251 428 G C 0.485 175.363 174.900 -0.037 0.000 1.271 428 G CA 0.251 45.328 45.100 -0.038 0.000 0.859 428 G HN 0.987 nan 8.290 nan 0.000 0.540 429 W N 1.238 122.419 121.300 -0.198 0.000 2.882 429 W HA 0.684 5.342 4.660 -0.002 0.000 0.345 429 W C -1.209 175.111 176.519 -0.332 0.000 1.125 429 W CA -1.628 55.425 57.345 -0.486 0.000 1.167 429 W CB 1.529 30.577 29.460 -0.686 0.000 1.431 429 W HN 0.485 nan 8.180 nan 0.000 0.543 430 N N 0.932 119.553 118.700 -0.132 0.000 2.425 430 N HA 0.370 5.109 4.740 -0.002 0.000 0.289 430 N C -1.731 173.802 175.510 0.037 0.000 1.074 430 N CA -0.487 52.505 53.050 -0.097 0.000 0.905 430 N CB 1.879 40.271 38.487 -0.158 0.000 1.586 430 N HN 0.447 nan 8.380 nan 0.000 0.490 431 I N 2.075 122.731 120.570 0.142 0.000 2.363 431 I HA 0.110 4.279 4.170 -0.002 0.000 0.292 431 I C 0.511 176.645 176.117 0.027 0.000 1.075 431 I CA -0.376 60.997 61.300 0.122 0.000 1.333 431 I CB 0.508 38.616 38.000 0.181 0.000 1.415 431 I HN 0.589 nan 8.210 nan 0.000 0.502 432 E N 6.781 126.979 120.200 -0.003 0.000 2.415 432 E HA -0.030 4.319 4.350 -0.002 0.000 0.263 432 E C 0.338 176.899 176.600 -0.066 0.000 0.995 432 E CA 0.599 56.964 56.400 -0.059 0.000 0.915 432 E CB 0.611 30.264 29.700 -0.079 0.000 0.951 432 E HN 0.518 nan 8.360 nan 0.000 0.449 433 E N 3.665 123.811 120.200 -0.090 0.000 2.490 433 E HA 0.030 4.379 4.350 -0.002 0.000 0.209 433 E C 0.244 176.781 176.600 -0.104 0.000 0.971 433 E CA 0.053 56.408 56.400 -0.075 0.000 0.988 433 E CB 0.438 30.107 29.700 -0.052 0.000 1.029 433 E HN 0.626 nan 8.360 nan 0.000 0.496 434 E N 0.509 120.593 120.200 -0.192 0.000 2.476 434 E HA 0.083 4.432 4.350 -0.002 0.000 0.191 434 E C 0.972 177.331 176.600 -0.403 0.000 1.064 434 E CA 0.331 56.572 56.400 -0.265 0.000 0.866 434 E CB 0.517 30.013 29.700 -0.341 0.000 0.952 434 E HN 0.378 nan 8.360 nan 0.000 0.492 435 G N 0.965 109.576 108.800 -0.315 0.000 2.279 435 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.223 435 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.223 435 G C -0.119 174.597 174.900 -0.307 0.000 1.015 435 G CA 0.311 45.228 45.100 -0.304 0.000 0.621 435 G HN 0.321 nan 8.290 nan 0.000 0.506 436 Y N -1.624 118.486 120.300 -0.316 0.000 2.656 436 Y HA 0.879 5.428 4.550 -0.002 0.000 0.334 436 Y C -0.701 175.141 175.900 -0.096 0.000 1.179 436 Y CA -1.159 56.826 58.100 -0.191 0.000 1.050 436 Y CB 1.011 39.315 38.460 -0.259 0.000 1.308 436 Y HN 0.460 nan 8.280 nan 0.000 0.456 437 Q N 1.322 121.219 119.800 0.161 0.000 2.630 437 Q HA 0.886 5.225 4.340 -0.002 0.000 0.295 437 Q C -2.051 174.043 176.000 0.157 0.000 0.944 437 Q CA -0.155 55.711 55.803 0.106 0.000 0.766 437 Q CB 2.534 31.292 28.738 0.034 0.000 1.471 437 Q HN 1.433 nan 8.270 nan 0.000 0.416 438 A N 0.393 123.288 122.820 0.124 0.000 2.604 438 A HA 0.823 5.142 4.320 -0.002 0.000 0.295 438 A C -1.435 176.207 177.584 0.097 0.000 1.067 438 A CA 0.014 52.122 52.037 0.117 0.000 0.683 438 A CB 1.129 20.200 19.000 0.117 0.000 1.281 438 A HN 1.255 nan 8.150 nan 0.000 0.407 439 V N -1.382 118.591 119.914 0.098 0.000 3.040 439 V HA 1.040 5.159 4.120 -0.002 0.000 0.312 439 V C 0.312 176.456 176.094 0.082 0.000 1.115 439 V CA -0.087 62.266 62.300 0.090 0.000 0.998 439 V CB 0.912 32.799 31.823 0.106 0.000 1.042 439 V HN 2.926 nan 8.190 nan 0.000 0.433 440 G N 1.909 110.751 108.800 0.070 0.000 2.479 440 G HA2 0.125 4.084 3.960 -0.002 0.000 0.686 440 G HA3 0.125 4.084 3.960 -0.002 0.000 0.686 440 G C 0.448 175.384 174.900 0.060 0.000 1.295 440 G CA 0.312 45.451 45.100 0.065 0.000 0.922 440 G HN 2.245 nan 8.290 nan 0.000 0.582 441 S N -1.199 114.538 115.700 0.062 0.000 2.469 441 S HA 0.151 4.620 4.470 -0.002 0.000 0.238 441 S C 2.050 176.718 174.600 0.114 0.000 0.998 441 S CA 1.906 60.148 58.200 0.070 0.000 0.957 441 S CB 0.082 63.323 63.200 0.069 0.000 0.764 441 S HN 2.121 nan 8.310 nan 0.000 0.514 442 G N 1.134 110.013 108.800 0.132 0.000 3.233 442 G HA2 0.225 4.184 3.960 -0.002 0.000 0.234 442 G HA3 0.225 4.184 3.960 -0.002 0.000 0.234 442 G C 1.262 176.265 174.900 0.172 0.000 1.137 442 G CA 0.317 45.555 45.100 0.229 0.000 0.763 442 G HN 0.630 nan 8.290 nan 0.000 0.549 443 S N 0.551 116.301 115.700 0.084 0.000 2.382 443 S HA -0.093 4.376 4.470 -0.002 0.000 0.228 443 S C 2.154 176.764 174.600 0.016 0.000 1.027 443 S CA 0.740 58.977 58.200 0.061 0.000 0.991 443 S CB -0.219 63.011 63.200 0.052 0.000 0.823 443 S HN 0.075 nan 8.310 nan 0.000 0.469 444 L N 0.510 121.675 121.223 -0.097 0.000 2.093 444 L HA 0.217 4.556 4.340 -0.002 0.000 0.208 444 L C 2.281 179.043 176.870 -0.178 0.000 1.085 444 L CA 1.203 55.930 54.840 -0.189 0.000 0.755 444 L CB -1.595 40.259 42.059 -0.341 0.000 0.904 444 L HN 0.263 nan 8.230 nan 0.000 0.435 445 F N -0.287 119.680 119.950 0.029 0.000 2.171 445 F HA -0.146 4.380 4.527 -0.002 0.000 0.300 445 F C 2.469 178.283 175.800 0.024 0.000 1.090 445 F CA 1.049 59.062 58.000 0.023 0.000 1.293 445 F CB -1.247 37.761 39.000 0.014 0.000 1.013 445 F HN 0.064 nan 8.300 nan 0.000 0.486 446 A N -0.050 122.886 122.820 0.193 0.000 1.898 446 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 446 A C 2.250 179.868 177.584 0.056 0.000 1.181 446 A CA 1.486 53.594 52.037 0.118 0.000 0.620 446 A CB -0.580 18.486 19.000 0.111 0.000 0.819 446 A HN 0.302 nan 8.150 nan 0.000 0.442 447 K N -0.113 120.331 120.400 0.074 0.000 2.097 447 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 447 K C 2.190 178.819 176.600 0.048 0.000 1.050 447 K CA 1.419 57.764 56.287 0.098 0.000 0.938 447 K CB -0.122 32.485 32.500 0.178 0.000 0.718 447 K HN 0.425 nan 8.250 nan 0.000 0.442 448 S N 0.316 116.048 115.700 0.054 0.000 2.453 448 S HA -0.091 4.378 4.470 -0.002 0.000 0.231 448 S C 1.917 176.538 174.600 0.034 0.000 1.005 448 S CA 0.984 59.216 58.200 0.053 0.000 0.949 448 S CB 0.020 63.258 63.200 0.062 0.000 0.774 448 S HN 0.282 nan 8.310 nan 0.000 0.510 449 S N 1.530 117.249 115.700 0.031 0.000 2.362 449 S HA 0.061 4.530 4.470 -0.002 0.000 0.221 449 S C 1.899 176.460 174.600 -0.065 0.000 1.032 449 S CA 0.787 58.997 58.200 0.017 0.000 0.973 449 S CB -0.293 62.938 63.200 0.052 0.000 0.849 449 S HN 0.426 nan 8.310 nan 0.000 0.465 450 M N 1.098 120.583 119.600 -0.192 0.000 2.213 450 M HA -0.080 4.399 4.480 -0.002 0.000 0.263 450 M C 2.299 178.338 176.300 -0.435 0.000 1.062 450 M CA 1.381 56.431 55.300 -0.416 0.000 1.105 450 M CB -0.375 31.706 32.600 -0.866 0.000 1.385 450 M HN 0.332 nan 8.290 nan 0.000 0.417 451 K N 0.672 120.900 120.400 -0.287 0.000 2.103 451 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 451 K C 1.754 178.386 176.600 0.052 0.000 1.048 451 K CA 1.264 57.554 56.287 0.006 0.000 0.930 451 K CB 0.166 32.732 32.500 0.110 0.000 0.716 451 K HN 0.125 nan 8.250 nan 0.000 0.444 452 K N 0.185 120.596 120.400 0.019 0.000 2.314 452 K HA 0.047 4.366 4.320 -0.002 0.000 0.198 452 K C 1.813 178.435 176.600 0.037 0.000 1.045 452 K CA 0.582 56.892 56.287 0.038 0.000 0.988 452 K CB 0.345 32.865 32.500 0.032 0.000 0.783 452 K HN 0.267 nan 8.250 nan 0.000 0.484 453 L N -0.929 120.308 121.223 0.023 0.000 2.556 453 L HA 0.083 4.422 4.340 -0.002 0.000 0.226 453 L C 1.945 178.853 176.870 0.063 0.000 1.089 453 L CA -0.008 54.848 54.840 0.027 0.000 0.864 453 L CB -0.223 41.841 42.059 0.009 0.000 1.067 453 L HN -0.036 nan 8.230 nan 0.000 0.477 454 Y N 1.913 122.178 120.300 -0.057 0.000 2.241 454 Y HA -0.311 4.238 4.550 -0.002 0.000 0.286 454 Y C 2.818 178.744 175.900 0.044 0.000 1.166 454 Y CA 1.381 59.479 58.100 -0.003 0.000 1.203 454 Y CB -0.240 38.254 38.460 0.056 0.000 0.977 454 Y HN 0.283 nan 8.280 nan 0.000 0.529 455 S N -0.750 114.937 115.700 -0.021 0.000 2.500 455 S HA -0.209 4.260 4.470 -0.002 0.000 0.239 455 S C 1.446 175.977 174.600 -0.115 0.000 0.989 455 S CA 1.191 59.338 58.200 -0.089 0.000 0.951 455 S CB -0.508 62.689 63.200 -0.005 0.000 0.759 455 S HN 0.693 nan 8.310 nan 0.000 0.523 456 Q N 0.658 120.402 119.800 -0.093 0.000 2.403 456 Q HA 0.229 4.568 4.340 -0.002 0.000 0.203 456 Q C -0.401 175.537 176.000 -0.103 0.000 0.932 456 Q CA 0.044 55.802 55.803 -0.076 0.000 0.945 456 Q CB 0.143 28.856 28.738 -0.042 0.000 1.045 456 Q HN 0.403 nan 8.270 nan 0.000 0.511 457 V N 2.097 121.897 119.914 -0.190 0.000 2.389 457 V HA 0.049 4.168 4.120 -0.002 0.000 0.264 457 V C 1.006 177.021 176.094 -0.133 0.000 1.049 457 V CA 0.625 62.825 62.300 -0.166 0.000 0.932 457 V CB 0.923 32.607 31.823 -0.230 0.000 1.011 457 V HN 0.362 nan 8.190 nan 0.000 0.475 458 T N -0.510 114.009 114.554 -0.057 0.000 3.016 458 T HA 0.309 4.658 4.350 -0.002 0.000 0.271 458 T C 0.003 174.723 174.700 0.035 0.000 0.968 458 T CA 0.280 62.369 62.100 -0.018 0.000 0.891 458 T CB 0.269 69.120 68.868 -0.029 0.000 1.149 458 T HN 0.711 nan 8.240 nan 0.000 0.524 459 D N -1.102 119.302 120.400 0.006 0.000 2.779 459 D HA 0.453 5.092 4.640 -0.002 0.000 0.331 459 D C 1.287 177.319 176.300 -0.446 0.000 1.331 459 D CA -0.285 53.696 54.000 -0.032 0.000 0.866 459 D CB 0.249 41.017 40.800 -0.053 0.000 1.409 459 D HN -0.049 nan 8.370 nan 0.000 0.486 460 G N -0.548 107.715 108.800 -0.895 0.000 2.440 460 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 460 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 460 G C 1.042 175.598 174.900 -0.573 0.000 1.154 460 G CA 1.471 45.747 45.100 -1.372 0.000 0.767 460 G HN 0.657 nan 8.290 nan 0.000 0.552 461 D N 0.551 120.758 120.400 -0.321 0.000 2.117 461 D HA -0.136 4.503 4.640 -0.002 0.000 0.198 461 D C 2.796 179.008 176.300 -0.146 0.000 0.982 461 D CA 1.782 55.670 54.000 -0.186 0.000 0.828 461 D CB -0.069 40.655 40.800 -0.126 0.000 0.967 461 D HN 0.370 nan 8.370 nan 0.000 0.464 462 S N -0.880 114.737 115.700 -0.139 0.000 2.402 462 S HA -0.032 4.437 4.470 -0.002 0.000 0.229 462 S C 2.250 176.811 174.600 -0.065 0.000 1.021 462 S CA 0.885 59.032 58.200 -0.088 0.000 0.974 462 S CB -0.903 62.253 63.200 -0.074 0.000 0.800 462 S HN 0.333 nan 8.310 nan 0.000 0.484 463 G N 2.076 110.819 108.800 -0.095 0.000 2.404 463 G HA2 -0.101 3.857 3.960 -0.002 0.000 0.215 463 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.215 463 G C 1.356 176.266 174.900 0.016 0.000 1.174 463 G CA 0.922 46.026 45.100 0.007 0.000 0.780 463 G HN 0.459 nan 8.290 nan 0.000 0.537 464 L N 0.537 121.728 121.223 -0.052 0.000 2.083 464 L HA 0.089 4.428 4.340 -0.002 0.000 0.209 464 L C 2.615 179.480 176.870 -0.008 0.000 1.083 464 L CA 1.672 56.501 54.840 -0.019 0.000 0.752 464 L CB -0.422 41.605 42.059 -0.053 0.000 0.899 464 L HN 0.086 nan 8.230 nan 0.000 0.433 465 R N -0.559 119.924 120.500 -0.029 0.000 2.073 465 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 465 R C 2.120 178.419 176.300 -0.001 0.000 1.134 465 R CA 1.863 57.949 56.100 -0.024 0.000 0.952 465 R CB -0.656 29.620 30.300 -0.041 0.000 0.850 465 R HN 0.373 nan 8.270 nan 0.000 0.433 466 V N 1.250 121.172 119.914 0.014 0.000 2.358 466 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 466 V C 2.608 178.731 176.094 0.048 0.000 1.047 466 V CA 1.795 64.115 62.300 0.033 0.000 1.035 466 V CB -0.859 31.001 31.823 0.061 0.000 0.658 466 V HN 0.438 nan 8.190 nan 0.000 0.452 467 A N -0.244 122.615 122.820 0.065 0.000 1.883 467 A HA -0.182 4.136 4.320 -0.002 0.000 0.217 467 A C 2.385 180.014 177.584 0.075 0.000 1.186 467 A CA 2.214 54.298 52.037 0.077 0.000 0.624 467 A CB -0.726 18.330 19.000 0.093 0.000 0.822 467 A HN 0.340 nan 8.150 nan 0.000 0.444 468 V N -0.149 119.803 119.914 0.064 0.000 2.427 468 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 468 V C 2.487 178.643 176.094 0.103 0.000 1.051 468 V CA 2.270 64.618 62.300 0.079 0.000 1.048 468 V CB -0.625 31.230 31.823 0.054 0.000 0.666 468 V HN 0.784 nan 8.190 nan 0.000 0.456 469 E N 0.156 120.397 120.200 0.070 0.000 2.106 469 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 469 E C 2.223 178.900 176.600 0.129 0.000 0.984 469 E CA 1.125 57.574 56.400 0.081 0.000 0.806 469 E CB -0.191 29.521 29.700 0.021 0.000 0.750 469 E HN 0.573 nan 8.360 nan 0.000 0.458 470 A N 0.893 123.767 122.820 0.090 0.000 1.902 470 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 470 A C 2.149 179.800 177.584 0.111 0.000 1.181 470 A CA 0.999 53.085 52.037 0.083 0.000 0.623 470 A CB -0.591 18.434 19.000 0.043 0.000 0.818 470 A HN 0.307 nan 8.150 nan 0.000 0.443 471 L N -2.255 119.038 121.223 0.117 0.000 2.093 471 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 471 L C 2.559 179.495 176.870 0.109 0.000 1.085 471 L CA 1.602 56.507 54.840 0.108 0.000 0.755 471 L CB -0.571 41.552 42.059 0.107 0.000 0.904 471 L HN 0.594 nan 8.230 nan 0.000 0.435 472 Y N 0.990 121.311 120.300 0.035 0.000 2.181 472 Y HA -0.286 4.262 4.550 -0.002 0.000 0.288 472 Y C 2.388 178.291 175.900 0.004 0.000 1.146 472 Y CA 1.743 59.856 58.100 0.022 0.000 1.164 472 Y CB -0.078 38.397 38.460 0.025 0.000 0.982 472 Y HN 0.201 nan 8.280 nan 0.000 0.515 473 D N -0.113 120.382 120.400 0.158 0.000 2.144 473 D HA -0.159 4.480 4.640 -0.002 0.000 0.200 473 D C 2.237 178.519 176.300 -0.031 0.000 0.978 473 D CA 1.282 55.321 54.000 0.065 0.000 0.833 473 D CB -0.366 40.505 40.800 0.119 0.000 0.961 473 D HN 0.489 nan 8.370 nan 0.000 0.470 474 A N 1.269 124.108 122.820 0.032 0.000 1.877 474 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 474 A C 2.338 179.872 177.584 -0.084 0.000 1.186 474 A CA 2.219 54.290 52.037 0.056 0.000 0.620 474 A CB -0.669 18.395 19.000 0.106 0.000 0.822 474 A HN 0.238 nan 8.150 nan 0.000 0.443 475 A N -0.547 122.197 122.820 -0.127 0.000 1.969 475 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 475 A C 1.817 179.240 177.584 -0.269 0.000 1.169 475 A CA 1.984 53.910 52.037 -0.184 0.000 0.635 475 A CB -0.570 18.308 19.000 -0.205 0.000 0.810 475 A HN 0.480 nan 8.150 nan 0.000 0.445 476 D N -0.279 119.916 120.400 -0.341 0.000 2.178 476 D HA -0.105 4.534 4.640 -0.002 0.000 0.202 476 D C 0.929 177.035 176.300 -0.323 0.000 0.974 476 D CA 1.341 55.144 54.000 -0.329 0.000 0.841 476 D CB -0.011 40.617 40.800 -0.286 0.000 0.953 476 D HN 0.409 nan 8.370 nan 0.000 0.478 477 D N -0.939 119.180 120.400 -0.469 0.000 2.423 477 D HA 0.026 4.665 4.640 -0.002 0.000 0.212 477 D C -0.249 175.718 176.300 -0.556 0.000 1.060 477 D CA 0.108 53.673 54.000 -0.726 0.000 0.872 477 D CB 0.379 40.205 40.800 -1.623 0.000 1.012 477 D HN 0.168 nan 8.370 nan 0.000 0.503 478 D N 0.132 120.337 120.400 -0.324 0.000 2.414 478 D HA 0.077 4.716 4.640 -0.002 0.000 0.232 478 D C 1.203 177.465 176.300 -0.064 0.000 1.070 478 D CA -0.362 53.594 54.000 -0.074 0.000 0.839 478 D CB 1.320 42.178 40.800 0.097 0.000 1.079 478 D HN -0.184 nan 8.370 nan 0.000 0.521 479 S N 2.573 118.244 115.700 -0.048 0.000 2.469 479 S HA -0.135 4.334 4.470 -0.002 0.000 0.238 479 S C 1.721 176.306 174.600 -0.025 0.000 0.998 479 S CA 0.664 58.838 58.200 -0.044 0.000 0.957 479 S CB -0.133 63.047 63.200 -0.033 0.000 0.764 479 S HN 0.440 nan 8.310 nan 0.000 0.514 480 A N 0.556 123.374 122.820 -0.002 0.000 2.251 480 A HA 0.349 4.668 4.320 -0.002 0.000 0.209 480 A C 0.856 178.443 177.584 0.005 0.000 1.187 480 A CA 0.198 52.239 52.037 0.006 0.000 0.823 480 A CB -0.196 18.817 19.000 0.023 0.000 0.846 480 A HN 0.439 nan 8.150 nan 0.000 0.486 481 T N 0.401 114.953 114.554 -0.005 0.000 2.797 481 T HA 0.517 4.866 4.350 -0.002 0.000 0.279 481 T C 0.329 175.008 174.700 -0.034 0.000 0.991 481 T CA -0.048 62.050 62.100 -0.004 0.000 0.979 481 T CB 1.529 70.405 68.868 0.013 0.000 0.943 481 T HN 0.311 nan 8.240 nan 0.000 0.444 482 G N 1.811 110.594 108.800 -0.028 0.000 2.355 482 G HA2 0.518 4.476 3.960 -0.002 0.000 0.276 482 G HA3 0.518 4.476 3.960 -0.002 0.000 0.276 482 G C 0.522 175.388 174.900 -0.057 0.000 1.198 482 G CA -0.530 44.542 45.100 -0.047 0.000 0.876 482 G HN 0.856 nan 8.290 nan 0.000 0.478 483 G N 2.015 110.761 108.800 -0.091 0.000 2.588 483 G HA2 0.549 4.508 3.960 -0.002 0.000 0.281 483 G HA3 0.549 4.508 3.960 -0.002 0.000 0.281 483 G C -2.416 172.454 174.900 -0.050 0.000 1.236 483 G CA -1.074 43.969 45.100 -0.095 0.000 0.969 483 G HN 0.520 nan 8.290 nan 0.000 0.504 484 P HA 0.125 nan 4.420 nan 0.000 0.267 484 P C -0.842 176.342 177.300 -0.195 0.000 1.205 484 P CA 0.067 63.139 63.100 -0.046 0.000 0.765 484 P CB 0.806 32.644 31.700 0.230 0.000 0.828 485 D N 3.524 123.673 120.400 -0.418 0.000 2.473 485 D HA 0.095 4.734 4.640 -0.002 0.000 0.226 485 D C 0.668 176.751 176.300 -0.361 0.000 1.089 485 D CA -0.346 53.475 54.000 -0.298 0.000 0.883 485 D CB 0.495 41.151 40.800 -0.240 0.000 1.029 485 D HN -0.021 nan 8.370 nan 0.000 0.517 486 L N 3.724 124.842 121.223 -0.176 0.000 2.201 486 L HA -0.082 4.257 4.340 -0.002 0.000 0.212 486 L C 2.361 179.208 176.870 -0.038 0.000 1.105 486 L CA 0.837 55.642 54.840 -0.057 0.000 0.775 486 L CB -0.503 41.581 42.059 0.041 0.000 0.913 486 L HN 0.346 nan 8.230 nan 0.000 0.440 487 V N -0.602 119.280 119.914 -0.054 0.000 2.307 487 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 487 V C 2.415 178.484 176.094 -0.040 0.000 1.045 487 V CA 1.619 63.899 62.300 -0.034 0.000 1.024 487 V CB -0.449 31.354 31.823 -0.033 0.000 0.651 487 V HN 0.405 nan 8.190 nan 0.000 0.449 488 R N -0.127 120.328 120.500 -0.076 0.000 2.276 488 R HA 0.245 4.584 4.340 -0.002 0.000 0.196 488 R C 1.432 177.688 176.300 -0.073 0.000 0.961 488 R CA 0.636 56.695 56.100 -0.067 0.000 1.024 488 R CB 0.151 30.404 30.300 -0.078 0.000 0.940 488 R HN 0.576 nan 8.270 nan 0.000 0.480 489 G N 2.096 110.821 108.800 -0.124 0.000 2.256 489 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.272 489 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.272 489 G C -0.094 174.703 174.900 -0.172 0.000 1.076 489 G CA -0.067 44.997 45.100 -0.059 0.000 0.882 489 G HN 0.234 nan 8.290 nan 0.000 0.497 490 I N -0.517 119.758 120.570 -0.492 0.000 2.433 490 I HA 0.726 4.895 4.170 -0.002 0.000 0.292 490 I C -0.010 175.722 176.117 -0.642 0.000 1.001 490 I CA -0.982 60.114 61.300 -0.340 0.000 1.119 490 I CB 1.256 39.142 38.000 -0.189 0.000 1.289 490 I HN 0.007 nan 8.210 nan 0.000 0.438 491 F N 5.073 125.028 119.950 0.009 0.000 2.640 491 F HA 0.572 5.099 4.527 0.000 0.000 0.324 491 F C -2.325 173.483 175.800 0.013 0.000 1.077 491 F CA -2.451 55.560 58.000 0.017 0.000 0.965 491 F CB 0.999 40.010 39.000 0.017 0.000 1.351 491 F HN 0.178 nan 8.300 nan 0.000 0.487 492 P HA 0.098 nan 4.420 nan 0.000 0.268 492 P C -0.496 176.868 177.300 0.107 0.000 1.208 492 P CA -0.053 63.121 63.100 0.124 0.000 0.777 492 P CB 0.394 32.169 31.700 0.125 0.000 0.875 493 T N -0.988 113.602 114.554 0.060 0.000 2.944 493 T HA 0.820 5.169 4.350 -0.002 0.000 0.284 493 T C -0.531 174.192 174.700 0.037 0.000 1.010 493 T CA -0.771 61.352 62.100 0.037 0.000 1.025 493 T CB 1.504 70.370 68.868 -0.003 0.000 1.079 493 T HN 0.463 nan 8.240 nan 0.000 0.516 494 A N 0.784 123.622 122.820 0.031 0.000 2.594 494 A HA 0.724 5.043 4.320 -0.002 0.000 0.295 494 A C -1.296 176.312 177.584 0.039 0.000 1.071 494 A CA -0.809 51.254 52.037 0.043 0.000 0.685 494 A CB 1.733 20.761 19.000 0.046 0.000 1.285 494 A HN 0.907 nan 8.150 nan 0.000 0.405 495 V N 1.943 121.893 119.914 0.060 0.000 2.656 495 V HA 0.533 4.652 4.120 -0.002 0.000 0.307 495 V C -0.621 175.527 176.094 0.090 0.000 1.051 495 V CA -0.300 62.038 62.300 0.065 0.000 0.893 495 V CB 1.745 33.614 31.823 0.077 0.000 0.999 495 V HN 0.747 nan 8.190 nan 0.000 0.426 496 I N 5.229 125.849 120.570 0.083 0.000 2.474 496 I HA 0.570 4.739 4.170 -0.002 0.000 0.294 496 I C -0.890 175.296 176.117 0.115 0.000 1.005 496 I CA -0.576 60.801 61.300 0.129 0.000 1.113 496 I CB 1.995 40.057 38.000 0.103 0.000 1.289 496 I HN 0.423 nan 8.210 nan 0.000 0.436 497 I N 5.112 125.777 120.570 0.158 0.000 2.499 497 I HA 0.395 4.564 4.170 -0.002 0.000 0.288 497 I C -1.194 174.959 176.117 0.061 0.000 1.048 497 I CA -0.543 60.817 61.300 0.099 0.000 1.062 497 I CB 1.900 39.990 38.000 0.150 0.000 1.238 497 I HN 0.560 nan 8.210 nan 0.000 0.426 498 D N 4.557 124.888 120.400 -0.115 0.000 2.867 498 D HA 0.438 5.077 4.640 -0.002 0.000 0.308 498 D C 0.797 176.577 176.300 -0.866 0.000 1.202 498 D CA -0.500 53.255 54.000 -0.410 0.000 1.035 498 D CB 0.850 41.582 40.800 -0.113 0.000 1.427 498 D HN 0.375 nan 8.370 nan 0.000 0.570 499 A N -0.522 121.707 122.820 -0.984 0.000 2.032 499 A HA -0.165 4.154 4.320 -0.002 0.000 0.221 499 A C 1.204 178.714 177.584 -0.123 0.000 1.165 499 A CA 1.810 53.467 52.037 -0.633 0.000 0.645 499 A CB -0.783 18.077 19.000 -0.232 0.000 0.807 499 A HN 0.519 nan 8.150 nan 0.000 0.453 500 D N -0.909 119.419 120.400 -0.119 0.000 2.340 500 D HA 0.358 4.997 4.640 -0.002 0.000 0.220 500 D C 1.074 177.292 176.300 -0.135 0.000 1.039 500 D CA 1.270 55.238 54.000 -0.055 0.000 0.866 500 D CB 0.132 40.900 40.800 -0.054 0.000 0.913 500 D HN 0.644 nan 8.370 nan 0.000 0.523 501 G N 0.285 108.950 108.800 -0.225 0.000 2.525 501 G HA2 0.149 4.108 3.960 -0.002 0.000 0.685 501 G HA3 0.149 4.108 3.960 -0.002 0.000 0.685 501 G C -0.707 174.038 174.900 -0.259 0.000 1.290 501 G CA -0.523 44.261 45.100 -0.525 0.000 0.915 501 G HN 0.324 nan 8.290 nan 0.000 0.548 502 A N -0.720 121.952 122.820 -0.247 0.000 2.366 502 A HA 0.879 5.198 4.320 -0.002 0.000 0.272 502 A C 0.645 178.191 177.584 -0.062 0.000 1.135 502 A CA 0.417 52.403 52.037 -0.086 0.000 0.804 502 A CB 0.604 19.580 19.000 -0.040 0.000 1.064 502 A HN 2.385 nan 8.150 nan 0.000 0.499 503 V N 0.019 119.921 119.914 -0.020 0.000 2.925 503 V HA 0.521 4.640 4.120 -0.002 0.000 0.311 503 V C -0.864 175.233 176.094 0.005 0.000 1.104 503 V CA -1.200 61.090 62.300 -0.015 0.000 0.954 503 V CB 1.947 33.757 31.823 -0.021 0.000 1.022 503 V HN 0.741 nan 8.190 nan 0.000 0.427 504 D N 2.158 122.559 120.400 0.003 0.000 2.389 504 D HA 0.354 4.992 4.640 -0.002 0.000 0.247 504 D C -0.051 176.250 176.300 0.002 0.000 1.128 504 D CA 0.188 54.192 54.000 0.006 0.000 0.884 504 D CB 2.124 42.925 40.800 0.002 0.000 1.194 504 D HN 0.525 nan 8.370 nan 0.000 0.441 505 V N 5.173 125.090 119.914 0.005 0.000 2.530 505 V HA 0.146 4.265 4.120 -0.002 0.000 0.282 505 V C -1.688 174.400 176.094 -0.010 0.000 1.048 505 V CA -1.276 61.022 62.300 -0.004 0.000 0.997 505 V CB 0.973 32.795 31.823 -0.002 0.000 0.987 505 V HN 0.450 nan 8.190 nan 0.000 0.477 506 P HA 0.021 nan 4.420 nan 0.000 0.265 506 P C 0.730 178.012 177.300 -0.030 0.000 1.193 506 P CA 0.074 63.162 63.100 -0.021 0.000 0.765 506 P CB 0.862 32.546 31.700 -0.027 0.000 0.823 507 E N 2.646 122.837 120.200 -0.015 0.000 2.130 507 E HA -0.231 4.117 4.350 -0.002 0.000 0.196 507 E C 1.550 178.091 176.600 -0.098 0.000 0.998 507 E CA 1.974 58.365 56.400 -0.014 0.000 0.806 507 E CB -0.076 29.649 29.700 0.041 0.000 0.738 507 E HN 0.542 nan 8.360 nan 0.000 0.459 508 S N 0.145 115.790 115.700 -0.091 0.000 2.402 508 S HA -0.166 4.303 4.470 -0.002 0.000 0.229 508 S C 2.064 176.565 174.600 -0.164 0.000 1.021 508 S CA 0.979 59.098 58.200 -0.135 0.000 0.974 508 S CB -0.285 62.867 63.200 -0.081 0.000 0.800 508 S HN 0.246 nan 8.310 nan 0.000 0.484 509 R N 0.793 121.220 120.500 -0.121 0.000 2.073 509 R HA 0.138 4.477 4.340 -0.002 0.000 0.229 509 R C 2.195 178.408 176.300 -0.146 0.000 1.120 509 R CA 1.487 57.519 56.100 -0.113 0.000 0.967 509 R CB -0.386 29.868 30.300 -0.076 0.000 0.862 509 R HN 0.492 nan 8.270 nan 0.000 0.436 510 I N 0.598 121.077 120.570 -0.151 0.000 2.252 510 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 510 I C 2.525 178.430 176.117 -0.354 0.000 1.102 510 I CA 1.182 62.389 61.300 -0.155 0.000 1.385 510 I CB -0.302 37.665 38.000 -0.055 0.000 1.064 510 I HN 0.234 nan 8.210 nan 0.000 0.414 511 A N 0.666 123.080 122.820 -0.677 0.000 1.908 511 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 511 A C 2.370 179.612 177.584 -0.569 0.000 1.181 511 A CA 2.150 53.411 52.037 -1.293 0.000 0.627 511 A CB -0.761 17.477 19.000 -1.270 0.000 0.818 511 A HN 0.584 nan 8.150 nan 0.000 0.445 512 E N 0.196 120.196 120.200 -0.332 0.000 2.058 512 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 512 E C 1.998 178.511 176.600 -0.145 0.000 0.997 512 E CA 1.456 57.744 56.400 -0.187 0.000 0.801 512 E CB -0.374 29.244 29.700 -0.137 0.000 0.746 512 E HN 0.611 nan 8.360 nan 0.000 0.450 513 L N 0.871 122.010 121.223 -0.140 0.000 1.989 513 L HA -0.195 4.144 4.340 -0.002 0.000 0.211 513 L C 2.935 179.755 176.870 -0.083 0.000 1.071 513 L CA 1.413 56.196 54.840 -0.096 0.000 0.749 513 L CB -0.673 41.342 42.059 -0.074 0.000 0.890 513 L HN 0.254 nan 8.230 nan 0.000 0.431 514 A N 0.099 122.880 122.820 -0.065 0.000 1.883 514 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 514 A C 2.373 179.954 177.584 -0.004 0.000 1.186 514 A CA 1.811 53.862 52.037 0.024 0.000 0.624 514 A CB -0.597 18.540 19.000 0.229 0.000 0.822 514 A HN 0.334 nan 8.150 nan 0.000 0.444 515 R N -0.668 119.823 120.500 -0.014 0.000 2.120 515 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 515 R C 2.438 178.709 176.300 -0.048 0.000 1.123 515 R CA 1.083 57.181 56.100 -0.004 0.000 0.975 515 R CB -0.464 29.831 30.300 -0.009 0.000 0.866 515 R HN 0.549 nan 8.270 nan 0.000 0.446 516 A N 1.300 124.077 122.820 -0.071 0.000 1.902 516 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 516 A C 2.126 179.645 177.584 -0.108 0.000 1.181 516 A CA 1.246 53.236 52.037 -0.078 0.000 0.623 516 A CB -0.440 18.514 19.000 -0.076 0.000 0.818 516 A HN 0.174 nan 8.150 nan 0.000 0.443 517 I N -0.360 120.115 120.570 -0.159 0.000 2.179 517 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 517 I C 2.330 178.268 176.117 -0.297 0.000 1.088 517 I CA 1.385 62.524 61.300 -0.268 0.000 1.357 517 I CB -0.361 37.378 38.000 -0.435 0.000 1.051 517 I HN 0.300 nan 8.210 nan 0.000 0.409 518 I N 0.612 121.031 120.570 -0.251 0.000 2.179 518 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 518 I C 2.462 178.540 176.117 -0.066 0.000 1.088 518 I CA 1.612 62.832 61.300 -0.134 0.000 1.357 518 I CB -0.430 37.562 38.000 -0.013 0.000 1.051 518 I HN 0.256 nan 8.210 nan 0.000 0.409 519 E N 0.006 120.173 120.200 -0.055 0.000 2.153 519 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 519 E C 2.255 178.831 176.600 -0.041 0.000 0.988 519 E CA 1.482 57.861 56.400 -0.035 0.000 0.811 519 E CB -0.121 29.561 29.700 -0.031 0.000 0.746 519 E HN 0.350 nan 8.360 nan 0.000 0.466 520 S N 0.353 116.016 115.700 -0.063 0.000 2.357 520 S HA -0.101 4.368 4.470 -0.002 0.000 0.221 520 S C 1.945 176.518 174.600 -0.045 0.000 1.031 520 S CA 0.692 58.859 58.200 -0.055 0.000 0.982 520 S CB 0.058 63.216 63.200 -0.070 0.000 0.853 520 S HN 0.117 nan 8.310 nan 0.000 0.458 521 R N 1.349 121.814 120.500 -0.059 0.000 2.092 521 R HA 0.004 4.343 4.340 -0.002 0.000 0.231 521 R C 2.528 178.828 176.300 0.000 0.000 1.119 521 R CA 1.494 57.579 56.100 -0.024 0.000 0.970 521 R CB -1.223 29.067 30.300 -0.017 0.000 0.864 521 R HN 0.670 nan 8.270 nan 0.000 0.440 522 S N -0.224 115.475 115.700 -0.001 0.000 2.607 522 S HA 0.138 4.607 4.470 -0.002 0.000 0.224 522 S C 1.012 175.614 174.600 0.002 0.000 0.969 522 S CA 0.273 58.478 58.200 0.008 0.000 0.927 522 S CB -0.157 63.050 63.200 0.012 0.000 0.772 522 S HN 0.579 nan 8.310 nan 0.000 0.533 523 G N 0.000 108.797 108.800 -0.004 0.000 5.446 523 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 523 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 523 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925