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 2fhh_1_L 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 0.000 174.742 174.700 0.070 0.000 1.109 301 T CA 0.000 62.132 62.100 0.054 0.000 1.349 301 T CB 0.000 68.900 68.868 0.053 0.000 0.612 302 T N 2.631 117.229 114.554 0.073 0.000 3.237 302 T HA 0.559 4.909 4.350 0.000 0.000 0.319 302 T C -1.057 173.694 174.700 0.085 0.000 1.037 302 T CA -0.620 61.531 62.100 0.086 0.000 1.048 302 T CB 0.698 69.625 68.868 0.098 0.000 1.081 302 T HN 0.447 nan 8.240 nan 0.000 0.455 303 I N 3.006 123.631 120.570 0.092 0.000 2.474 303 I HA 0.686 4.856 4.170 0.000 0.000 0.294 303 I C -0.481 175.699 176.117 0.105 0.000 1.005 303 I CA -1.018 60.341 61.300 0.098 0.000 1.113 303 I CB 1.940 40.004 38.000 0.106 0.000 1.289 303 I HN 0.327 nan 8.210 nan 0.000 0.436 304 V N 4.628 124.608 119.914 0.110 0.000 2.789 304 V HA 0.867 4.987 4.120 0.000 0.000 0.311 304 V C -0.673 175.496 176.094 0.124 0.000 1.073 304 V CA -0.359 62.011 62.300 0.118 0.000 0.921 304 V CB 2.196 34.091 31.823 0.120 0.000 1.009 304 V HN 0.920 nan 8.190 nan 0.000 0.426 305 A N 6.008 128.906 122.820 0.129 0.000 2.393 305 A HA 0.928 5.248 4.320 0.000 0.000 0.306 305 A C -1.590 176.081 177.584 0.145 0.000 1.050 305 A CA -0.533 51.585 52.037 0.136 0.000 0.724 305 A CB 1.503 20.582 19.000 0.131 0.000 1.248 305 A HN 0.774 nan 8.150 nan 0.000 0.424 306 L N 1.279 122.603 121.223 0.169 0.000 2.381 306 L HA 0.561 4.901 4.340 0.000 0.000 0.268 306 L C -0.095 176.908 176.870 0.222 0.000 0.997 306 L CA -0.582 54.383 54.840 0.208 0.000 0.818 306 L CB 2.423 44.642 42.059 0.267 0.000 1.310 306 L HN 0.769 nan 8.230 nan 0.000 0.416 307 K N 2.400 122.942 120.400 0.236 0.000 2.235 307 K HA 0.477 4.797 4.320 0.000 0.000 0.266 307 K C -1.480 175.308 176.600 0.313 0.000 0.980 307 K CA -0.494 55.901 56.287 0.180 0.000 0.849 307 K CB 1.077 33.657 32.500 0.134 0.000 1.098 307 K HN 0.436 nan 8.250 nan 0.000 0.445 308 Y N 2.172 122.577 120.300 0.175 0.000 2.633 308 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 308 Y C -2.101 173.858 175.900 0.099 0.000 1.045 308 Y CA -2.686 55.489 58.100 0.126 0.000 1.098 308 Y CB 0.514 39.031 38.460 0.095 0.000 1.296 308 Y HN 0.419 nan 8.280 nan 0.000 0.494 309 P HA -0.229 nan 4.420 nan 0.000 0.217 309 P C 1.501 178.863 177.300 0.103 0.000 1.162 309 P CA 3.003 66.198 63.100 0.159 0.000 0.901 309 P CB -0.415 31.392 31.700 0.180 0.000 0.793 310 G N -1.070 107.868 108.800 0.230 0.000 2.421 310 G HA2 0.111 4.072 3.960 0.000 0.000 0.216 310 G HA3 0.111 4.072 3.960 0.000 0.000 0.216 310 G C 1.003 175.832 174.900 -0.118 0.000 1.171 310 G CA 1.360 46.549 45.100 0.148 0.000 0.775 310 G HN 0.646 nan 8.290 nan 0.000 0.543 311 G N -1.600 106.727 108.800 -0.788 0.000 2.818 311 G HA2 0.493 4.453 3.960 0.000 0.000 0.109 311 G HA3 0.493 4.453 3.960 0.000 0.000 0.109 311 G C -1.323 173.162 174.900 -0.692 0.000 1.206 311 G CA 0.430 45.264 45.100 -0.443 0.000 1.243 311 G HN 1.067 nan 8.290 nan 0.000 0.609 312 V N -1.926 117.799 119.914 -0.315 0.000 3.007 312 V HA 0.883 5.003 4.120 0.000 0.000 0.311 312 V C -0.938 175.253 176.094 0.161 0.000 1.120 312 V CA -1.001 61.266 62.300 -0.054 0.000 0.980 312 V CB 1.332 33.181 31.823 0.042 0.000 1.033 312 V HN 1.278 nan 8.190 nan 0.000 0.429 313 V N 4.725 124.784 119.914 0.243 0.000 2.656 313 V HA 0.792 4.912 4.120 0.000 0.000 0.307 313 V C -0.609 175.588 176.094 0.171 0.000 1.051 313 V CA -0.576 61.859 62.300 0.225 0.000 0.893 313 V CB 1.830 33.800 31.823 0.246 0.000 0.999 313 V HN 1.134 nan 8.190 nan 0.000 0.426 314 M N 6.446 126.132 119.600 0.143 0.000 2.326 314 M HA 0.884 5.364 4.480 0.000 0.000 0.306 314 M C -1.018 175.348 176.300 0.110 0.000 1.054 314 M CA -0.374 55.004 55.300 0.130 0.000 0.922 314 M CB 1.839 34.519 32.600 0.134 0.000 1.632 314 M HN 0.880 nan 8.290 nan 0.000 0.436 315 A N 3.069 125.952 122.820 0.105 0.000 2.486 315 A HA 0.929 5.249 4.320 0.000 0.000 0.300 315 A C -0.916 176.721 177.584 0.089 0.000 1.048 315 A CA -0.428 51.664 52.037 0.090 0.000 0.696 315 A CB 1.790 20.845 19.000 0.092 0.000 1.278 315 A HN 0.984 nan 8.150 nan 0.000 0.405 316 G N 0.860 109.704 108.800 0.074 0.000 2.659 316 G HA2 0.563 4.523 3.960 0.000 0.000 0.296 316 G HA3 0.563 4.523 3.960 0.000 0.000 0.296 316 G C -0.735 174.200 174.900 0.058 0.000 1.369 316 G CA -0.080 45.062 45.100 0.071 0.000 0.937 316 G HN 1.044 nan 8.290 nan 0.000 0.485 317 D N -0.710 119.723 120.400 0.055 0.000 2.314 317 D HA 0.284 4.924 4.640 0.000 0.000 0.252 317 D C 0.771 177.086 176.300 0.025 0.000 1.295 317 D CA -0.354 53.671 54.000 0.041 0.000 0.995 317 D CB 0.779 41.598 40.800 0.031 0.000 1.125 317 D HN 0.259 nan 8.370 nan 0.000 0.537 318 R N -1.318 119.188 120.500 0.010 0.000 2.531 318 R HA 0.218 4.558 4.340 0.000 0.000 0.316 318 R C 0.193 176.490 176.300 -0.005 0.000 0.955 318 R CA -0.584 55.516 56.100 -0.000 0.000 1.120 318 R CB -0.390 29.905 30.300 -0.008 0.000 1.361 318 R HN 0.345 nan 8.270 nan 0.000 0.534 319 R N 2.015 122.512 120.500 -0.005 0.000 2.594 319 R HA 0.168 4.509 4.340 0.000 0.000 0.272 319 R C -0.426 175.875 176.300 0.002 0.000 1.074 319 R CA 0.308 56.404 56.100 -0.008 0.000 1.105 319 R CB 0.693 30.985 30.300 -0.012 0.000 1.008 319 R HN 0.047 nan 8.270 nan 0.000 0.472 320 S N 2.110 117.809 115.700 -0.001 0.000 2.677 320 S HA 0.377 4.847 4.470 0.000 0.000 0.283 320 S C -1.057 173.542 174.600 -0.001 0.000 1.159 320 S CA -0.556 57.646 58.200 0.003 0.000 1.001 320 S CB 1.536 64.739 63.200 0.004 0.000 1.032 320 S HN 0.699 nan 8.310 nan 0.000 0.487 321 T N 2.128 116.682 114.554 0.001 0.000 2.930 321 T HA 0.640 4.991 4.350 0.000 0.000 0.290 321 T C -1.288 173.411 174.700 -0.001 0.000 1.052 321 T CA -0.408 61.691 62.100 -0.002 0.000 1.017 321 T CB 1.847 70.715 68.868 -0.001 0.000 1.137 321 T HN 0.814 nan 8.240 nan 0.000 0.511 322 Q N 2.258 122.057 119.800 -0.003 0.000 2.878 322 Q HA 0.507 4.847 4.340 0.000 0.000 0.232 322 Q C 0.200 176.199 176.000 -0.003 0.000 0.893 322 Q CA 0.060 55.861 55.803 -0.003 0.000 0.742 322 Q CB 0.232 28.967 28.738 -0.004 0.000 1.354 322 Q HN 1.342 nan 8.270 nan 0.000 0.466 323 G N 3.347 112.146 108.800 -0.001 0.000 2.496 323 G HA2 -0.325 3.635 3.960 0.000 0.000 0.243 323 G HA3 -0.325 3.635 3.960 0.000 0.000 0.243 323 G C -0.342 174.558 174.900 -0.001 0.000 1.176 323 G CA -0.036 45.064 45.100 -0.001 0.000 0.940 323 G HN 0.870 nan 8.290 nan 0.000 0.573 324 N N 0.038 118.736 118.700 -0.002 0.000 2.761 324 N HA 0.454 5.194 4.740 0.000 0.000 0.317 324 N C 0.064 175.570 175.510 -0.007 0.000 1.546 324 N CA -0.234 52.813 53.050 -0.004 0.000 1.015 324 N CB 0.728 39.212 38.487 -0.004 0.000 1.343 324 N HN 0.541 nan 8.380 nan 0.000 0.504 325 M N 1.934 121.530 119.600 -0.007 0.000 2.106 325 M HA 0.367 4.847 4.480 0.000 0.000 0.288 325 M C -1.257 175.037 176.300 -0.009 0.000 0.941 325 M CA -0.647 54.648 55.300 -0.008 0.000 0.934 325 M CB 1.784 34.380 32.600 -0.007 0.000 1.551 325 M HN 0.130 nan 8.290 nan 0.000 0.437 326 I N 3.745 124.307 120.570 -0.012 0.000 2.662 326 I HA -0.056 4.114 4.170 0.000 0.000 0.285 326 I C 1.044 177.154 176.117 -0.012 0.000 1.161 326 I CA 0.575 61.867 61.300 -0.014 0.000 1.415 326 I CB 0.843 38.831 38.000 -0.019 0.000 1.385 326 I HN 0.793 nan 8.210 nan 0.000 0.552 327 S N 3.168 118.863 115.700 -0.009 0.000 2.780 327 S HA 0.457 4.927 4.470 0.000 0.000 0.248 327 S C 0.228 174.824 174.600 -0.007 0.000 1.036 327 S CA -0.098 58.097 58.200 -0.008 0.000 1.061 327 S CB 0.674 63.870 63.200 -0.006 0.000 1.037 327 S HN 0.799 nan 8.310 nan 0.000 0.584 328 G N 1.317 110.112 108.800 -0.009 0.000 2.755 328 G HA2 0.558 4.518 3.960 0.000 0.000 0.297 328 G HA3 0.558 4.518 3.960 0.000 0.000 0.297 328 G C -0.369 174.523 174.900 -0.014 0.000 1.441 328 G CA -1.050 44.045 45.100 -0.008 0.000 0.964 328 G HN 0.210 nan 8.290 nan 0.000 0.540 329 R N 0.124 120.613 120.500 -0.017 0.000 2.539 329 R HA 0.270 4.610 4.340 0.000 0.000 0.342 329 R C -0.445 175.838 176.300 -0.028 0.000 0.941 329 R CA -0.036 56.047 56.100 -0.028 0.000 1.146 329 R CB 0.883 31.162 30.300 -0.036 0.000 1.541 329 R HN 0.465 nan 8.270 nan 0.000 0.525 330 D N 0.424 120.814 120.400 -0.017 0.000 2.822 330 D HA 0.061 4.701 4.640 0.000 0.000 0.327 330 D C -0.232 176.062 176.300 -0.010 0.000 1.577 330 D CA -0.329 53.663 54.000 -0.013 0.000 0.785 330 D CB 0.125 40.920 40.800 -0.009 0.000 1.199 330 D HN -0.126 nan 8.370 nan 0.000 0.443 331 V N 1.521 121.430 119.914 -0.008 0.000 2.572 331 V HA 0.161 4.281 4.120 0.000 0.000 0.291 331 V C 0.976 177.052 176.094 -0.029 0.000 1.039 331 V CA -0.228 62.068 62.300 -0.006 0.000 1.055 331 V CB 0.651 32.480 31.823 0.009 0.000 0.969 331 V HN 0.117 nan 8.190 nan 0.000 0.482 332 R N 4.524 124.984 120.500 -0.067 0.000 2.235 332 R HA 0.303 4.643 4.340 0.000 0.000 0.338 332 R C 0.232 176.389 176.300 -0.238 0.000 1.087 332 R CA -0.356 55.648 56.100 -0.160 0.000 0.948 332 R CB 0.574 30.737 30.300 -0.229 0.000 1.099 332 R HN 0.645 nan 8.270 nan 0.000 0.483 333 K N 0.829 121.158 120.400 -0.118 0.000 2.426 333 K HA 0.106 4.426 4.320 0.000 0.000 0.193 333 K C 0.244 176.847 176.600 0.004 0.000 1.028 333 K CA 0.362 56.645 56.287 -0.007 0.000 1.047 333 K CB 0.717 33.250 32.500 0.055 0.000 0.821 333 K HN 0.188 nan 8.250 nan 0.000 0.513 334 V N 1.777 121.605 119.914 -0.145 0.000 2.448 334 V HA 0.293 4.414 4.120 0.000 0.000 0.295 334 V C -1.042 174.962 176.094 -0.150 0.000 1.025 334 V CA -0.880 61.406 62.300 -0.024 0.000 0.859 334 V CB 0.674 32.509 31.823 0.019 0.000 0.988 334 V HN 0.026 nan 8.190 nan 0.000 0.431 335 Y N 3.694 124.041 120.300 0.077 0.000 2.485 335 Y HA 0.605 5.156 4.550 0.000 0.000 0.345 335 Y C 0.187 176.133 175.900 0.077 0.000 0.998 335 Y CA -0.989 57.155 58.100 0.074 0.000 1.059 335 Y CB 1.928 40.437 38.460 0.083 0.000 1.234 335 Y HN 0.451 nan 8.280 nan 0.000 0.461 336 I N 2.758 123.457 120.570 0.215 0.000 2.269 336 I HA 0.095 4.265 4.170 0.000 0.000 0.293 336 I C 0.683 176.880 176.117 0.133 0.000 1.106 336 I CA 0.134 61.518 61.300 0.140 0.000 1.248 336 I CB 0.727 38.772 38.000 0.075 0.000 1.444 336 I HN 0.826 nan 8.210 nan 0.000 0.497 337 T N 3.803 118.438 114.554 0.136 0.000 2.674 337 T HA -0.103 4.247 4.350 0.000 0.000 0.265 337 T C 0.442 175.143 174.700 0.001 0.000 1.039 337 T CA 1.429 63.570 62.100 0.069 0.000 1.150 337 T CB -0.145 68.775 68.868 0.087 0.000 0.864 337 T HN 0.803 nan 8.240 nan 0.000 0.427 338 D N -0.834 119.582 120.400 0.027 0.000 2.895 338 D HA 0.194 4.834 4.640 0.000 0.000 0.320 338 D C 0.106 176.421 176.300 0.026 0.000 1.249 338 D CA -0.672 53.343 54.000 0.025 0.000 0.997 338 D CB -0.045 40.770 40.800 0.025 0.000 1.430 338 D HN -0.166 nan 8.370 nan 0.000 0.558 339 D N -1.169 119.237 120.400 0.011 0.000 2.190 339 D HA -0.165 4.475 4.640 0.000 0.000 0.200 339 D C 0.429 176.497 176.300 -0.386 0.000 0.992 339 D CA 1.552 55.454 54.000 -0.163 0.000 0.854 339 D CB 0.117 40.845 40.800 -0.121 0.000 0.936 339 D HN 0.377 nan 8.370 nan 0.000 0.462 340 Y N -0.302 120.047 120.300 0.082 0.000 2.675 340 Y HA 0.177 4.728 4.550 0.000 0.000 0.248 340 Y C 0.061 176.057 175.900 0.160 0.000 1.161 340 Y CA -0.199 57.971 58.100 0.116 0.000 1.203 340 Y CB 1.060 39.603 38.460 0.138 0.000 1.262 340 Y HN -0.258 nan 8.280 nan 0.000 0.544 341 T N 0.291 114.985 114.554 0.234 0.000 2.879 341 T HA 0.803 5.153 4.350 0.000 0.000 0.290 341 T C -0.419 174.397 174.700 0.193 0.000 0.993 341 T CA -0.748 61.502 62.100 0.251 0.000 0.975 341 T CB 1.861 70.883 68.868 0.256 0.000 0.981 341 T HN 0.117 nan 8.240 nan 0.000 0.439 342 A N 2.059 125.004 122.820 0.207 0.000 2.337 342 A HA 0.865 5.185 4.320 0.000 0.000 0.329 342 A C 0.001 177.716 177.584 0.218 0.000 1.146 342 A CA -0.835 51.318 52.037 0.193 0.000 0.800 342 A CB 1.542 20.639 19.000 0.161 0.000 1.220 342 A HN 0.761 nan 8.150 nan 0.000 0.472 343 T N 1.100 115.793 114.554 0.232 0.000 2.879 343 T HA 0.638 4.988 4.350 0.000 0.000 0.290 343 T C 0.028 174.872 174.700 0.239 0.000 0.993 343 T CA 0.218 62.441 62.100 0.204 0.000 0.975 343 T CB 0.847 69.815 68.868 0.167 0.000 0.981 343 T HN 1.281 nan 8.240 nan 0.000 0.439 344 G N 3.333 112.247 108.800 0.189 0.000 2.432 344 G HA2 0.725 4.685 3.960 0.000 0.000 0.331 344 G HA3 0.725 4.685 3.960 0.000 0.000 0.331 344 G C -1.086 173.914 174.900 0.167 0.000 1.170 344 G CA -0.899 44.322 45.100 0.201 0.000 0.943 344 G HN 0.874 nan 8.290 nan 0.000 0.483 345 I N -1.141 119.539 120.570 0.184 0.000 2.607 345 I HA 0.793 4.964 4.170 0.000 0.000 0.290 345 I C -0.101 176.095 176.117 0.132 0.000 1.129 345 I CA -1.833 59.563 61.300 0.159 0.000 1.042 345 I CB 1.573 39.682 38.000 0.181 0.000 1.242 345 I HN 0.706 nan 8.210 nan 0.000 0.421 346 A N 3.292 126.178 122.820 0.109 0.000 2.354 346 A HA 1.070 5.390 4.320 0.000 0.000 0.321 346 A C 0.503 178.121 177.584 0.057 0.000 1.125 346 A CA -0.058 52.028 52.037 0.081 0.000 0.799 346 A CB 0.895 19.943 19.000 0.080 0.000 1.293 346 A HN 2.306 nan 8.150 nan 0.000 0.452 347 G N -0.431 108.391 108.800 0.038 0.000 2.601 347 G HA2 -0.031 3.929 3.960 0.000 0.000 0.224 347 G HA3 -0.031 3.929 3.960 0.000 0.000 0.224 347 G C 0.069 174.964 174.900 -0.008 0.000 1.171 347 G CA -0.069 45.040 45.100 0.015 0.000 1.009 347 G HN 1.423 nan 8.290 nan 0.000 0.589 348 T N 2.326 116.856 114.554 -0.039 0.000 2.751 348 T HA 0.492 4.842 4.350 0.000 0.000 0.290 348 T C 1.763 176.419 174.700 -0.073 0.000 0.919 348 T CA 1.099 63.164 62.100 -0.058 0.000 1.136 348 T CB 1.035 69.856 68.868 -0.079 0.000 0.875 348 T HN 1.603 nan 8.240 nan 0.000 0.532 349 A N 4.510 127.306 122.820 -0.040 0.000 1.869 349 A HA -0.141 4.179 4.320 0.000 0.000 0.218 349 A C 2.595 180.148 177.584 -0.053 0.000 1.203 349 A CA 2.121 54.142 52.037 -0.026 0.000 0.638 349 A CB -1.211 17.785 19.000 -0.006 0.000 0.831 349 A HN 0.932 nan 8.150 nan 0.000 0.450 350 A N -1.073 121.707 122.820 -0.066 0.000 1.940 350 A HA -0.019 4.301 4.320 0.000 0.000 0.219 350 A C 2.256 179.755 177.584 -0.142 0.000 1.176 350 A CA 2.069 54.059 52.037 -0.079 0.000 0.631 350 A CB -0.871 18.087 19.000 -0.070 0.000 0.814 350 A HN 0.475 nan 8.150 nan 0.000 0.446 351 V N -0.517 119.265 119.914 -0.221 0.000 2.302 351 V HA -0.135 3.985 4.120 0.000 0.000 0.243 351 V C 3.045 178.828 176.094 -0.518 0.000 1.036 351 V CA 1.632 63.672 62.300 -0.434 0.000 1.020 351 V CB -1.313 30.188 31.823 -0.537 0.000 0.657 351 V HN 0.606 nan 8.190 nan 0.000 0.453 352 A N 0.051 122.680 122.820 -0.317 0.000 1.892 352 A HA -0.223 4.097 4.320 0.000 0.000 0.218 352 A C 2.432 179.973 177.584 -0.072 0.000 1.188 352 A CA 2.433 54.390 52.037 -0.132 0.000 0.631 352 A CB -0.935 18.064 19.000 -0.002 0.000 0.822 352 A HN 0.305 nan 8.150 nan 0.000 0.447 353 V N -0.143 119.742 119.914 -0.049 0.000 2.287 353 V HA -0.298 3.822 4.120 0.000 0.000 0.248 353 V C 2.584 178.612 176.094 -0.110 0.000 1.053 353 V CA 2.493 64.768 62.300 -0.041 0.000 1.027 353 V CB -0.631 31.207 31.823 0.025 0.000 0.646 353 V HN 0.737 nan 8.190 nan 0.000 0.447 354 E N -0.901 119.238 120.200 -0.101 0.000 2.106 354 E HA -0.184 4.166 4.350 0.000 0.000 0.192 354 E C 2.233 178.853 176.600 0.032 0.000 0.984 354 E CA 1.057 57.419 56.400 -0.062 0.000 0.806 354 E CB -0.077 29.573 29.700 -0.084 0.000 0.750 354 E HN 0.490 nan 8.360 nan 0.000 0.458 355 F N 1.185 121.060 119.950 -0.125 0.000 2.027 355 F HA -0.265 4.262 4.527 0.000 0.000 0.297 355 F C 2.513 178.217 175.800 -0.160 0.000 1.129 355 F CA 1.262 59.172 58.000 -0.149 0.000 1.195 355 F CB -1.494 37.398 39.000 -0.180 0.000 0.960 355 F HN 0.084 nan 8.300 nan 0.000 0.485 356 A N -0.099 122.694 122.820 -0.045 0.000 1.859 356 A HA -0.286 4.034 4.320 0.000 0.000 0.217 356 A C 2.458 179.940 177.584 -0.169 0.000 1.198 356 A CA 2.300 54.171 52.037 -0.277 0.000 0.629 356 A CB -1.061 17.295 19.000 -1.072 0.000 0.830 356 A HN 0.353 nan 8.150 nan 0.000 0.446 357 R N -1.035 119.351 120.500 -0.189 0.000 2.096 357 R HA -0.175 4.165 4.340 0.000 0.000 0.240 357 R C 2.105 178.400 176.300 -0.009 0.000 1.139 357 R CA 1.906 57.961 56.100 -0.075 0.000 0.952 357 R CB -0.487 29.783 30.300 -0.049 0.000 0.854 357 R HN 0.428 nan 8.270 nan 0.000 0.436 358 L N 0.327 121.562 121.223 0.020 0.000 2.017 358 L HA -0.208 4.132 4.340 0.000 0.000 0.208 358 L C 2.110 179.020 176.870 0.067 0.000 1.073 358 L CA 1.811 56.676 54.840 0.042 0.000 0.745 358 L CB -1.246 40.854 42.059 0.068 0.000 0.894 358 L HN 0.241 nan 8.230 nan 0.000 0.432 359 Y N 0.449 120.703 120.300 -0.076 0.000 2.097 359 Y HA -0.279 4.272 4.550 0.000 0.000 0.282 359 Y C 2.436 178.297 175.900 -0.065 0.000 1.152 359 Y CA 1.839 59.876 58.100 -0.104 0.000 1.136 359 Y CB -0.915 37.453 38.460 -0.154 0.000 0.975 359 Y HN 0.258 nan 8.280 nan 0.000 0.498 360 A N -0.583 122.191 122.820 -0.076 0.000 1.917 360 A HA -0.201 4.119 4.320 0.000 0.000 0.219 360 A C 2.425 179.957 177.584 -0.087 0.000 1.182 360 A CA 2.380 54.336 52.037 -0.134 0.000 0.633 360 A CB -1.406 17.573 19.000 -0.035 0.000 0.819 360 A HN 0.343 nan 8.150 nan 0.000 0.448 361 V N -0.125 119.770 119.914 -0.032 0.000 2.287 361 V HA -0.292 3.828 4.120 0.000 0.000 0.248 361 V C 2.497 178.600 176.094 0.014 0.000 1.053 361 V CA 2.329 64.631 62.300 0.003 0.000 1.027 361 V CB -0.791 31.036 31.823 0.006 0.000 0.646 361 V HN 0.698 nan 8.190 nan 0.000 0.447 362 E N 0.016 120.198 120.200 -0.030 0.000 2.038 362 E HA -0.221 4.129 4.350 0.000 0.000 0.195 362 E C 2.264 178.873 176.600 0.016 0.000 1.000 362 E CA 1.666 58.056 56.400 -0.018 0.000 0.803 362 E CB -0.138 29.548 29.700 -0.025 0.000 0.750 362 E HN 0.534 nan 8.360 nan 0.000 0.448 363 L N 0.340 121.486 121.223 -0.128 0.000 1.989 363 L HA -0.218 4.122 4.340 0.000 0.000 0.211 363 L C 2.746 179.633 176.870 0.029 0.000 1.071 363 L CA 1.813 56.587 54.840 -0.110 0.000 0.749 363 L CB -0.743 41.146 42.059 -0.283 0.000 0.890 363 L HN 0.268 nan 8.230 nan 0.000 0.431 364 E N -0.508 119.703 120.200 0.018 0.000 2.118 364 E HA -0.297 4.053 4.350 0.000 0.000 0.195 364 E C 2.274 178.926 176.600 0.086 0.000 0.992 364 E CA 1.240 57.670 56.400 0.050 0.000 0.804 364 E CB -0.150 29.569 29.700 0.033 0.000 0.741 364 E HN 0.441 nan 8.360 nan 0.000 0.458 365 H N -0.794 118.289 119.070 0.021 0.000 2.321 365 H HA -0.197 4.359 4.556 0.000 0.000 0.300 365 H C 1.890 177.242 175.328 0.041 0.000 1.087 365 H CA 1.956 58.018 56.048 0.025 0.000 1.319 365 H CB -0.309 29.468 29.762 0.026 0.000 1.379 365 H HN 0.366 nan 8.280 nan 0.000 0.501 366 Y N 1.583 121.939 120.300 0.092 0.000 2.128 366 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 366 Y C 2.854 178.740 175.900 -0.023 0.000 1.154 366 Y CA 2.227 60.347 58.100 0.033 0.000 1.149 366 Y CB -0.266 38.210 38.460 0.028 0.000 0.976 366 Y HN 0.299 nan 8.280 nan 0.000 0.505 367 E N 0.145 120.431 120.200 0.143 0.000 2.038 367 E HA -0.266 4.084 4.350 0.000 0.000 0.195 367 E C 2.140 178.706 176.600 -0.057 0.000 1.000 367 E CA 1.685 58.124 56.400 0.065 0.000 0.803 367 E CB -0.125 29.629 29.700 0.090 0.000 0.750 367 E HN 0.448 nan 8.360 nan 0.000 0.448 368 K N 0.072 120.425 120.400 -0.078 0.000 2.152 368 K HA -0.151 4.170 4.320 0.000 0.000 0.206 368 K C 2.209 178.703 176.600 -0.177 0.000 1.048 368 K CA 0.920 57.138 56.287 -0.116 0.000 0.933 368 K CB -0.031 32.396 32.500 -0.122 0.000 0.721 368 K HN 0.233 nan 8.250 nan 0.000 0.447 369 L N 0.499 121.566 121.223 -0.261 0.000 2.034 369 L HA -0.114 4.226 4.340 0.000 0.000 0.203 369 L C 2.129 178.837 176.870 -0.270 0.000 1.074 369 L CA 0.993 55.661 54.840 -0.286 0.000 0.748 369 L CB -0.122 41.727 42.059 -0.350 0.000 0.905 369 L HN 0.106 nan 8.230 nan 0.000 0.439 370 E N -0.342 119.625 120.200 -0.389 0.000 2.385 370 E HA 0.023 4.373 4.350 0.000 0.000 0.194 370 E C 1.512 178.007 176.600 -0.176 0.000 1.013 370 E CA 0.845 57.037 56.400 -0.348 0.000 0.866 370 E CB 0.383 29.704 29.700 -0.632 0.000 0.832 370 E HN 0.536 nan 8.360 nan 0.000 0.500 371 G N 0.457 109.177 108.800 -0.133 0.000 2.176 371 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 371 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 371 G C 0.231 175.128 174.900 -0.004 0.000 0.979 371 G CA 0.387 45.454 45.100 -0.056 0.000 0.641 371 G HN 0.157 nan 8.290 nan 0.000 0.530 372 V N 1.961 121.890 119.914 0.026 0.000 2.808 372 V HA 0.598 4.718 4.120 0.000 0.000 0.308 372 V C -2.018 174.193 176.094 0.194 0.000 1.099 372 V CA -1.439 60.919 62.300 0.097 0.000 0.920 372 V CB 2.620 34.499 31.823 0.094 0.000 1.014 372 V HN 0.133 nan 8.190 nan 0.000 0.425 373 P HA 0.150 nan 4.420 nan 0.000 0.269 373 P C -0.257 177.135 177.300 0.153 0.000 1.217 373 P CA -0.103 63.106 63.100 0.182 0.000 0.783 373 P CB 0.874 32.660 31.700 0.145 0.000 0.898 374 L N 0.991 122.220 121.223 0.010 0.000 2.482 374 L HA 0.064 4.404 4.340 0.000 0.000 0.273 374 L C 1.282 178.120 176.870 -0.053 0.000 1.228 374 L CA 0.091 54.813 54.840 -0.196 0.000 0.827 374 L CB -0.285 41.551 42.059 -0.372 0.000 1.099 374 L HN 0.419 nan 8.230 nan 0.000 0.494 375 T N 0.747 115.259 114.554 -0.070 0.000 2.855 375 T HA -0.105 4.245 4.350 0.000 0.000 0.322 375 T C 0.796 175.513 174.700 0.029 0.000 1.088 375 T CA -0.129 61.975 62.100 0.007 0.000 1.104 375 T CB 0.344 69.197 68.868 -0.026 0.000 0.996 375 T HN 0.436 nan 8.240 nan 0.000 0.549 376 F N 1.433 121.363 119.950 -0.033 0.000 2.171 376 F HA -0.001 4.526 4.527 0.000 0.000 0.300 376 F C 2.361 178.105 175.800 -0.092 0.000 1.090 376 F CA 1.404 59.377 58.000 -0.043 0.000 1.293 376 F CB -0.727 38.254 39.000 -0.032 0.000 1.013 376 F HN 0.666 nan 8.300 nan 0.000 0.486 377 A N 0.259 123.052 122.820 -0.046 0.000 1.902 377 A HA -0.071 4.249 4.320 0.000 0.000 0.217 377 A C 2.526 179.942 177.584 -0.281 0.000 1.181 377 A CA 1.704 53.630 52.037 -0.185 0.000 0.623 377 A CB -1.790 17.172 19.000 -0.062 0.000 0.818 377 A HN 0.490 nan 8.150 nan 0.000 0.443 378 G N -0.168 108.503 108.800 -0.214 0.000 2.480 378 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 378 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 378 G C 1.664 176.398 174.900 -0.276 0.000 1.200 378 G CA 1.235 46.189 45.100 -0.243 0.000 0.782 378 G HN 0.575 nan 8.290 nan 0.000 0.554 379 K N -0.079 120.145 120.400 -0.293 0.000 2.034 379 K HA -0.095 4.225 4.320 0.000 0.000 0.214 379 K C 2.470 178.913 176.600 -0.260 0.000 1.051 379 K CA 1.388 57.522 56.287 -0.255 0.000 0.931 379 K CB -0.344 31.974 32.500 -0.305 0.000 0.715 379 K HN 0.334 nan 8.250 nan 0.000 0.446 380 I N 1.138 121.399 120.570 -0.515 0.000 2.118 380 I HA -0.351 3.819 4.170 0.000 0.000 0.241 380 I C 2.277 178.131 176.117 -0.438 0.000 1.070 380 I CA 1.426 62.414 61.300 -0.520 0.000 1.327 380 I CB -0.392 37.071 38.000 -0.895 0.000 1.034 380 I HN 0.272 nan 8.210 nan 0.000 0.405 381 N N 0.616 119.046 118.700 -0.450 0.000 2.084 381 N HA -0.185 4.555 4.740 0.000 0.000 0.190 381 N C 1.928 177.338 175.510 -0.168 0.000 1.030 381 N CA 1.314 54.183 53.050 -0.301 0.000 0.849 381 N CB 0.040 38.406 38.487 -0.201 0.000 1.012 381 N HN 0.049 nan 8.380 nan 0.000 0.423 382 R N 0.690 121.106 120.500 -0.140 0.000 2.083 382 R HA -0.109 4.231 4.340 0.000 0.000 0.237 382 R C 2.242 178.455 176.300 -0.145 0.000 1.137 382 R CA 0.755 56.808 56.100 -0.078 0.000 0.951 382 R CB -1.482 28.814 30.300 -0.008 0.000 0.851 382 R HN 0.389 nan 8.270 nan 0.000 0.434 383 L N 0.454 121.520 121.223 -0.262 0.000 2.012 383 L HA -0.202 4.138 4.340 0.000 0.000 0.210 383 L C 2.299 178.818 176.870 -0.586 0.000 1.073 383 L CA 1.731 56.130 54.840 -0.735 0.000 0.748 383 L CB -0.480 40.891 42.059 -1.148 0.000 0.891 383 L HN 0.222 nan 8.230 nan 0.000 0.431 384 A N 0.140 122.829 122.820 -0.218 0.000 1.892 384 A HA -0.277 4.043 4.320 0.000 0.000 0.218 384 A C 2.099 179.660 177.584 -0.039 0.000 1.188 384 A CA 2.191 54.269 52.037 0.069 0.000 0.631 384 A CB -0.877 18.270 19.000 0.244 0.000 0.822 384 A HN 0.490 nan 8.150 nan 0.000 0.447 385 I N -1.103 119.428 120.570 -0.065 0.000 2.163 385 I HA -0.326 3.844 4.170 0.000 0.000 0.243 385 I C 2.729 178.790 176.117 -0.095 0.000 1.085 385 I CA 1.975 63.246 61.300 -0.048 0.000 1.347 385 I CB -0.228 37.750 38.000 -0.037 0.000 1.044 385 I HN 0.492 nan 8.210 nan 0.000 0.408 386 M N 0.188 119.676 119.600 -0.187 0.000 2.082 386 M HA -0.266 4.214 4.480 0.000 0.000 0.258 386 M C 2.334 178.468 176.300 -0.277 0.000 1.069 386 M CA 1.973 57.127 55.300 -0.244 0.000 1.102 386 M CB -0.104 32.257 32.600 -0.399 0.000 1.336 386 M HN 0.069 nan 8.290 nan 0.000 0.404 387 V N 0.204 119.870 119.914 -0.413 0.000 2.332 387 V HA -0.315 3.805 4.120 0.000 0.000 0.248 387 V C 2.439 178.524 176.094 -0.016 0.000 1.055 387 V CA 2.362 64.511 62.300 -0.252 0.000 1.038 387 V CB -0.898 30.775 31.823 -0.250 0.000 0.651 387 V HN 0.542 nan 8.190 nan 0.000 0.450 388 R N 0.260 120.754 120.500 -0.009 0.000 2.075 388 R HA -0.098 4.242 4.340 0.000 0.000 0.232 388 R C 2.252 178.572 176.300 0.035 0.000 1.126 388 R CA 1.416 57.535 56.100 0.031 0.000 0.963 388 R CB -0.730 29.591 30.300 0.035 0.000 0.858 388 R HN 0.540 nan 8.270 nan 0.000 0.435 389 G N -0.219 108.594 108.800 0.022 0.000 2.601 389 G HA2 -0.279 3.681 3.960 0.000 0.000 0.214 389 G HA3 -0.279 3.681 3.960 0.000 0.000 0.214 389 G C 0.958 175.899 174.900 0.068 0.000 1.132 389 G CA 0.908 46.030 45.100 0.036 0.000 0.761 389 G HN 0.395 nan 8.290 nan 0.000 0.550 390 N N -0.764 117.996 118.700 0.101 0.000 2.177 390 N HA 0.196 4.936 4.740 0.000 0.000 0.218 390 N C 1.717 177.274 175.510 0.077 0.000 1.182 390 N CA -0.358 52.762 53.050 0.117 0.000 0.882 390 N CB -0.041 38.593 38.487 0.244 0.000 1.052 390 N HN 0.124 nan 8.380 nan 0.000 0.519 391 L N 0.020 121.280 121.223 0.062 0.000 2.083 391 L HA -0.098 4.242 4.340 0.000 0.000 0.209 391 L C 1.922 178.811 176.870 0.032 0.000 1.083 391 L CA 1.674 56.542 54.840 0.047 0.000 0.752 391 L CB -0.601 41.481 42.059 0.039 0.000 0.899 391 L HN 0.289 nan 8.230 nan 0.000 0.433 392 A N -0.058 122.778 122.820 0.026 0.000 1.851 392 A HA -0.234 4.086 4.320 0.000 0.000 0.216 392 A C 2.493 180.084 177.584 0.011 0.000 1.195 392 A CA 2.023 54.070 52.037 0.016 0.000 0.622 392 A CB -0.945 18.063 19.000 0.014 0.000 0.831 392 A HN 0.528 nan 8.150 nan 0.000 0.444 393 A N -0.156 122.670 122.820 0.011 0.000 1.873 393 A HA 0.038 4.358 4.320 0.000 0.000 0.218 393 A C 2.566 180.148 177.584 -0.004 0.000 1.193 393 A CA 2.763 54.799 52.037 -0.003 0.000 0.629 393 A CB -1.287 17.705 19.000 -0.013 0.000 0.826 393 A HN 1.283 nan 8.150 nan 0.000 0.447 394 A N -1.090 121.735 122.820 0.009 0.000 1.917 394 A HA -0.213 4.107 4.320 0.000 0.000 0.219 394 A C 2.159 179.748 177.584 0.009 0.000 1.182 394 A CA 2.239 54.284 52.037 0.012 0.000 0.633 394 A CB -0.536 18.485 19.000 0.035 0.000 0.819 394 A HN 0.457 nan 8.150 nan 0.000 0.448 395 M N -0.977 118.630 119.600 0.011 0.000 2.202 395 M HA -0.171 4.309 4.480 0.000 0.000 0.262 395 M C 2.158 178.460 176.300 0.003 0.000 1.063 395 M CA 1.603 56.908 55.300 0.008 0.000 1.097 395 M CB -1.294 31.312 32.600 0.009 0.000 1.382 395 M HN 0.563 nan 8.290 nan 0.000 0.413 396 Q N -1.560 118.240 119.800 -0.000 0.000 2.269 396 Q HA 0.062 4.402 4.340 0.000 0.000 0.201 396 Q C 1.540 177.536 176.000 -0.007 0.000 0.946 396 Q CA 1.159 56.960 55.803 -0.004 0.000 0.877 396 Q CB 0.423 29.158 28.738 -0.006 0.000 0.963 396 Q HN 0.701 nan 8.270 nan 0.000 0.472 397 G N -1.234 107.560 108.800 -0.010 0.000 3.758 397 G HA2 -0.121 3.839 3.960 0.000 0.000 0.206 397 G HA3 -0.121 3.839 3.960 0.000 0.000 0.206 397 G C -0.305 174.581 174.900 -0.022 0.000 0.946 397 G CA -0.579 44.513 45.100 -0.013 0.000 0.885 397 G HN 0.056 nan 8.290 nan 0.000 0.392 398 L N 2.902 124.106 121.223 -0.032 0.000 2.697 398 L HA 0.425 4.765 4.340 0.000 0.000 0.239 398 L C 0.643 177.475 176.870 -0.063 0.000 1.430 398 L CA -0.046 54.760 54.840 -0.057 0.000 1.193 398 L CB -0.792 41.226 42.059 -0.069 0.000 1.516 398 L HN 0.419 nan 8.230 nan 0.000 0.439 399 L N 1.141 122.342 121.223 -0.037 0.000 2.380 399 L HA 0.679 5.019 4.340 0.000 0.000 0.273 399 L C 0.144 176.996 176.870 -0.029 0.000 1.138 399 L CA 0.072 54.904 54.840 -0.013 0.000 0.832 399 L CB 0.898 42.963 42.059 0.009 0.000 1.124 399 L HN 0.321 nan 8.230 nan 0.000 0.454 400 A N 5.436 128.264 122.820 0.012 0.000 2.485 400 A HA 0.641 4.961 4.320 0.000 0.000 0.285 400 A C -1.909 175.810 177.584 0.226 0.000 1.045 400 A CA -0.455 51.602 52.037 0.033 0.000 0.792 400 A CB 0.729 19.598 19.000 -0.218 0.000 1.307 400 A HN 0.533 nan 8.150 nan 0.000 0.406 401 L N 4.371 125.693 121.223 0.165 0.000 2.305 401 L HA 0.655 4.995 4.340 0.000 0.000 0.284 401 L C -2.231 174.718 176.870 0.131 0.000 1.013 401 L CA -1.714 53.220 54.840 0.156 0.000 0.819 401 L CB 1.536 43.668 42.059 0.121 0.000 1.227 401 L HN 0.474 nan 8.230 nan 0.000 0.417 402 P HA 0.359 nan 4.420 nan 0.000 0.284 402 P C -1.106 176.253 177.300 0.098 0.000 1.258 402 P CA -0.603 62.487 63.100 -0.016 0.000 0.824 402 P CB 1.635 33.130 31.700 -0.341 0.000 1.038 403 L N 2.230 123.526 121.223 0.121 0.000 2.356 403 L HA 0.465 4.805 4.340 0.000 0.000 0.277 403 L C -0.812 176.172 176.870 0.189 0.000 0.996 403 L CA -1.193 53.766 54.840 0.198 0.000 0.822 403 L CB 1.731 43.885 42.059 0.159 0.000 1.256 403 L HN 0.240 nan 8.230 nan 0.000 0.413 404 L N 4.595 125.983 121.223 0.277 0.000 2.317 404 L HA 0.815 5.155 4.340 0.000 0.000 0.281 404 L C -0.509 176.523 176.870 0.271 0.000 1.024 404 L CA 0.035 55.035 54.840 0.266 0.000 0.810 404 L CB 1.622 43.880 42.059 0.333 0.000 1.240 404 L HN 0.636 nan 8.230 nan 0.000 0.427 405 A N 3.189 126.166 122.820 0.262 0.000 2.374 405 A HA 0.935 5.255 4.320 0.000 0.000 0.305 405 A C -0.480 177.270 177.584 0.276 0.000 1.053 405 A CA 0.130 52.312 52.037 0.241 0.000 0.726 405 A CB 1.432 20.541 19.000 0.181 0.000 1.229 405 A HN 0.957 nan 8.150 nan 0.000 0.431 406 G N -0.431 108.512 108.800 0.237 0.000 2.660 406 G HA2 0.521 4.481 3.960 0.000 0.000 0.290 406 G HA3 0.521 4.481 3.960 0.000 0.000 0.290 406 G C -2.113 172.808 174.900 0.036 0.000 1.432 406 G CA -0.452 44.784 45.100 0.227 0.000 0.807 406 G HN 0.920 nan 8.290 nan 0.000 0.485 407 Y N 1.088 121.378 120.300 -0.016 0.000 2.356 407 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 407 Y C -0.569 175.206 175.900 -0.207 0.000 0.958 407 Y CA -0.856 57.189 58.100 -0.092 0.000 1.196 407 Y CB 1.822 40.333 38.460 0.085 0.000 1.137 407 Y HN 0.441 nan 8.280 nan 0.000 0.485 408 D N 6.386 126.395 120.400 -0.651 0.000 2.374 408 D HA 0.075 4.715 4.640 0.000 0.000 0.240 408 D C 1.068 177.021 176.300 -0.578 0.000 1.229 408 D CA -0.077 53.607 54.000 -0.527 0.000 0.895 408 D CB 0.270 40.776 40.800 -0.490 0.000 1.046 408 D HN 0.679 nan 8.370 nan 0.000 0.498 409 I N 0.369 120.624 120.570 -0.525 0.000 3.369 409 I HA -0.027 4.143 4.170 0.000 0.000 0.288 409 I C 0.279 176.018 176.117 -0.629 0.000 1.321 409 I CA 0.819 61.788 61.300 -0.550 0.000 1.358 409 I CB -0.413 37.158 38.000 -0.716 0.000 1.038 409 I HN 0.314 nan 8.210 nan 0.000 0.516 410 H N 0.667 119.627 119.070 -0.183 0.000 2.923 410 H HA 0.562 5.118 4.556 0.000 0.000 0.268 410 H C 1.100 176.351 175.328 -0.128 0.000 1.148 410 H CA -0.086 55.890 56.048 -0.120 0.000 1.146 410 H CB 0.457 30.172 29.762 -0.080 0.000 1.607 410 H HN 0.399 nan 8.280 nan 0.000 0.566 411 A N 0.819 123.561 122.820 -0.130 0.000 2.483 411 A HA 0.114 4.434 4.320 0.000 0.000 0.238 411 A C 1.381 178.913 177.584 -0.087 0.000 1.070 411 A CA 0.243 52.198 52.037 -0.136 0.000 0.770 411 A CB 0.331 19.183 19.000 -0.247 0.000 1.008 411 A HN 0.453 nan 8.150 nan 0.000 0.497 412 S N 1.023 116.689 115.700 -0.058 0.000 2.365 412 S HA -0.166 4.304 4.470 0.000 0.000 0.221 412 S C 0.776 175.353 174.600 -0.038 0.000 1.037 412 S CA 1.669 59.849 58.200 -0.034 0.000 1.060 412 S CB -0.420 62.765 63.200 -0.025 0.000 0.974 412 S HN 0.912 nan 8.310 nan 0.000 0.427 413 D N 2.644 123.014 120.400 -0.049 0.000 2.396 413 D HA 0.329 4.969 4.640 0.000 0.000 0.225 413 D C -2.314 173.949 176.300 -0.063 0.000 1.121 413 D CA -2.595 51.381 54.000 -0.039 0.000 0.853 413 D CB 1.254 42.037 40.800 -0.029 0.000 1.043 413 D HN -0.040 nan 8.370 nan 0.000 0.500 414 P HA -0.048 nan 4.420 nan 0.000 0.239 414 P C 0.598 177.931 177.300 0.055 0.000 1.184 414 P CA 0.639 63.734 63.100 -0.009 0.000 0.760 414 P CB 0.213 31.952 31.700 0.065 0.000 0.884 415 Q N -1.657 118.155 119.800 0.020 0.000 2.282 415 Q HA 0.204 4.544 4.340 0.000 0.000 0.206 415 Q C 0.584 176.580 176.000 -0.006 0.000 0.878 415 Q CA 0.370 56.196 55.803 0.038 0.000 0.944 415 Q CB 0.342 29.105 28.738 0.043 0.000 1.100 415 Q HN 0.088 nan 8.270 nan 0.000 0.509 416 S N -0.604 115.058 115.700 -0.064 0.000 2.846 416 S HA 0.254 4.724 4.470 0.000 0.000 0.249 416 S C 0.843 175.325 174.600 -0.197 0.000 1.028 416 S CA -0.085 58.059 58.200 -0.092 0.000 1.043 416 S CB 0.933 64.095 63.200 -0.064 0.000 0.990 416 S HN 0.309 nan 8.310 nan 0.000 0.564 417 A N 1.160 123.781 122.820 -0.332 0.000 2.235 417 A HA 0.427 4.747 4.320 0.000 0.000 0.208 417 A C 1.293 178.511 177.584 -0.610 0.000 1.172 417 A CA 0.258 51.900 52.037 -0.658 0.000 0.786 417 A CB -0.400 17.816 19.000 -1.306 0.000 0.804 417 A HN 0.455 nan 8.150 nan 0.000 0.479 418 G N -0.059 108.563 108.800 -0.297 0.000 2.378 418 G HA2 0.463 4.423 3.960 0.000 0.000 0.255 418 G HA3 0.463 4.423 3.960 0.000 0.000 0.255 418 G C -0.254 174.536 174.900 -0.184 0.000 1.270 418 G CA -0.286 44.717 45.100 -0.162 0.000 0.876 418 G HN 0.326 nan 8.290 nan 0.000 0.521 419 R N 0.833 121.222 120.500 -0.184 0.000 2.621 419 R HA 0.581 4.921 4.340 0.000 0.000 0.292 419 R C -0.555 175.771 176.300 0.044 0.000 0.969 419 R CA -0.583 55.430 56.100 -0.145 0.000 0.887 419 R CB 2.124 32.148 30.300 -0.459 0.000 1.180 419 R HN 0.463 nan 8.270 nan 0.000 0.450 420 I N 3.245 123.865 120.570 0.083 0.000 2.439 420 I HA 0.352 4.523 4.170 0.000 0.000 0.283 420 I C -0.917 175.276 176.117 0.127 0.000 1.023 420 I CA -0.957 60.414 61.300 0.118 0.000 1.100 420 I CB 1.900 39.941 38.000 0.069 0.000 1.238 420 I HN 0.193 nan 8.210 nan 0.000 0.445 421 V N 4.684 124.703 119.914 0.175 0.000 2.378 421 V HA 0.399 4.519 4.120 0.000 0.000 0.288 421 V C 0.319 176.441 176.094 0.046 0.000 1.016 421 V CA -0.620 61.731 62.300 0.084 0.000 0.840 421 V CB 1.358 33.217 31.823 0.060 0.000 0.994 421 V HN 0.808 nan 8.190 nan 0.000 0.431 422 S N 4.128 119.803 115.700 -0.042 0.000 2.616 422 S HA 0.833 5.303 4.470 0.000 0.000 0.277 422 S C -0.858 173.654 174.600 -0.148 0.000 1.234 422 S CA -0.495 57.714 58.200 0.016 0.000 1.028 422 S CB 1.218 64.424 63.200 0.010 0.000 0.988 422 S HN 0.360 nan 8.310 nan 0.000 0.522 423 F N 0.173 120.155 119.950 0.052 0.000 2.579 423 F HA 0.559 5.087 4.527 0.000 0.000 0.324 423 F C 0.012 175.833 175.800 0.035 0.000 1.058 423 F CA -0.895 57.138 58.000 0.054 0.000 0.944 423 F CB 1.856 40.855 39.000 -0.001 0.000 1.245 423 F HN 0.611 nan 8.300 nan 0.000 0.477 424 D N 0.354 120.900 120.400 0.243 0.000 2.375 424 D HA 0.522 5.162 4.640 0.000 0.000 0.247 424 D C 0.594 176.970 176.300 0.126 0.000 1.061 424 D CA -0.323 53.751 54.000 0.122 0.000 0.834 424 D CB 2.042 42.880 40.800 0.063 0.000 1.247 424 D HN 0.589 nan 8.370 nan 0.000 0.489 425 A N 3.260 126.135 122.820 0.090 0.000 2.054 425 A HA -0.102 4.218 4.320 0.000 0.000 0.223 425 A C 1.745 179.373 177.584 0.074 0.000 1.169 425 A CA 2.154 54.241 52.037 0.082 0.000 0.655 425 A CB -0.561 18.475 19.000 0.060 0.000 0.812 425 A HN 0.609 nan 8.150 nan 0.000 0.462 426 A N -2.610 120.249 122.820 0.065 0.000 2.348 426 A HA 0.467 4.787 4.320 0.000 0.000 0.224 426 A C 1.607 179.233 177.584 0.071 0.000 1.227 426 A CA 0.989 53.058 52.037 0.053 0.000 0.885 426 A CB -0.539 18.479 19.000 0.030 0.000 0.933 426 A HN 1.905 nan 8.150 nan 0.000 0.506 427 G N -1.546 107.322 108.800 0.112 0.000 2.159 427 G HA2 -0.011 3.949 3.960 0.000 0.000 0.227 427 G HA3 -0.011 3.949 3.960 0.000 0.000 0.227 427 G C 0.684 175.736 174.900 0.253 0.000 0.986 427 G CA 0.113 45.316 45.100 0.172 0.000 0.651 427 G HN 1.317 nan 8.290 nan 0.000 0.523 428 G N -0.186 108.700 108.800 0.143 0.000 2.572 428 G HA2 0.573 4.533 3.960 0.000 0.000 0.261 428 G HA3 0.573 4.533 3.960 0.000 0.000 0.261 428 G C 0.239 175.164 174.900 0.042 0.000 1.197 428 G CA 0.045 45.147 45.100 0.003 0.000 0.870 428 G HN 1.218 nan 8.290 nan 0.000 0.548 429 W N 0.025 121.187 121.300 -0.231 0.000 3.479 429 W HA 0.470 5.130 4.660 0.000 0.000 0.304 429 W C -1.591 174.734 176.519 -0.324 0.000 1.243 429 W CA -1.256 55.796 57.345 -0.489 0.000 1.202 429 W CB 0.833 29.782 29.460 -0.851 0.000 1.346 429 W HN 0.348 nan 8.180 nan 0.000 0.539 430 N N 3.128 121.750 118.700 -0.130 0.000 2.461 430 N HA 0.368 5.108 4.740 0.000 0.000 0.284 430 N C -0.651 174.871 175.510 0.019 0.000 1.049 430 N CA -0.701 52.289 53.050 -0.101 0.000 0.889 430 N CB 2.500 40.905 38.487 -0.137 0.000 1.365 430 N HN 0.421 nan 8.380 nan 0.000 0.499 431 I N 2.012 122.657 120.570 0.126 0.000 2.664 431 I HA -0.088 4.082 4.170 0.000 0.000 0.284 431 I C 1.754 177.891 176.117 0.032 0.000 1.154 431 I CA 0.154 61.525 61.300 0.119 0.000 1.402 431 I CB 0.706 38.813 38.000 0.178 0.000 1.395 431 I HN 0.390 nan 8.210 nan 0.000 0.545 432 E N 5.657 125.863 120.200 0.010 0.000 2.077 432 E HA -0.195 4.156 4.350 0.000 0.000 0.193 432 E C 0.651 177.218 176.600 -0.054 0.000 0.989 432 E CA 0.689 57.063 56.400 -0.043 0.000 0.800 432 E CB -0.070 29.590 29.700 -0.066 0.000 0.746 432 E HN 0.765 nan 8.360 nan 0.000 0.452 433 E N 0.529 120.713 120.200 -0.026 0.000 2.131 433 E HA -0.285 4.065 4.350 0.000 0.000 0.166 433 E C 0.192 176.771 176.600 -0.036 0.000 1.514 433 E CA 0.936 57.325 56.400 -0.019 0.000 0.646 433 E CB -1.310 28.386 29.700 -0.007 0.000 1.051 433 E HN 0.345 nan 8.360 nan 0.000 0.315 434 E N -0.559 119.601 120.200 -0.066 0.000 2.614 434 E HA 0.135 4.485 4.350 0.000 0.000 0.192 434 E C 1.092 177.633 176.600 -0.098 0.000 0.930 434 E CA 0.373 56.718 56.400 -0.092 0.000 1.346 434 E CB 0.304 29.866 29.700 -0.230 0.000 1.252 434 E HN 0.642 nan 8.360 nan 0.000 0.647 435 G N 1.033 109.801 108.800 -0.052 0.000 2.336 435 G HA2 -0.313 3.647 3.960 0.000 0.000 0.233 435 G HA3 -0.313 3.647 3.960 0.000 0.000 0.233 435 G C -0.238 174.609 174.900 -0.087 0.000 1.053 435 G CA 0.714 45.804 45.100 -0.016 0.000 0.625 435 G HN 0.282 nan 8.290 nan 0.000 0.511 436 Y N -0.541 119.556 120.300 -0.338 0.000 2.553 436 Y HA 0.918 5.468 4.550 0.000 0.000 0.347 436 Y C -0.484 175.354 175.900 -0.104 0.000 1.019 436 Y CA -1.741 56.224 58.100 -0.225 0.000 1.032 436 Y CB 1.468 39.742 38.460 -0.310 0.000 1.284 436 Y HN 0.384 nan 8.280 nan 0.000 0.466 437 Q N 1.470 121.280 119.800 0.017 0.000 2.522 437 Q HA 0.878 5.218 4.340 0.000 0.000 0.285 437 Q C -2.015 174.029 176.000 0.073 0.000 0.982 437 Q CA -0.368 55.428 55.803 -0.012 0.000 0.805 437 Q CB 2.592 31.312 28.738 -0.031 0.000 1.457 437 Q HN 1.255 nan 8.270 nan 0.000 0.394 438 A N 0.746 123.603 122.820 0.062 0.000 2.556 438 A HA 0.888 5.208 4.320 0.000 0.000 0.294 438 A C -1.398 176.226 177.584 0.066 0.000 1.091 438 A CA -0.085 52.000 52.037 0.080 0.000 0.704 438 A CB 1.554 20.608 19.000 0.091 0.000 1.300 438 A HN 1.204 nan 8.150 nan 0.000 0.406 439 V N -1.410 118.551 119.914 0.078 0.000 2.733 439 V HA 1.009 5.129 4.120 0.000 0.000 0.306 439 V C -0.006 176.131 176.094 0.072 0.000 1.084 439 V CA 0.181 62.525 62.300 0.073 0.000 0.905 439 V CB 0.827 32.705 31.823 0.092 0.000 1.010 439 V HN 2.734 nan 8.190 nan 0.000 0.424 440 G N 2.754 111.590 108.800 0.059 0.000 2.361 440 G HA2 0.260 4.220 3.960 0.000 0.000 0.331 440 G HA3 0.260 4.220 3.960 0.000 0.000 0.331 440 G C 0.268 175.201 174.900 0.055 0.000 1.324 440 G CA -0.015 45.122 45.100 0.061 0.000 0.984 440 G HN 1.587 nan 8.290 nan 0.000 0.586 441 S N -0.795 114.942 115.700 0.062 0.000 2.420 441 S HA 0.005 4.475 4.470 0.000 0.000 0.237 441 S C 2.045 176.716 174.600 0.118 0.000 1.023 441 S CA 2.151 60.395 58.200 0.074 0.000 0.991 441 S CB -0.060 63.186 63.200 0.077 0.000 0.792 441 S HN 1.863 nan 8.310 nan 0.000 0.488 442 G N 0.847 109.734 108.800 0.146 0.000 3.192 442 G HA2 0.214 4.174 3.960 0.000 0.000 0.239 442 G HA3 0.214 4.174 3.960 0.000 0.000 0.239 442 G C 1.213 176.218 174.900 0.174 0.000 1.084 442 G CA 0.328 45.594 45.100 0.277 0.000 0.784 442 G HN 0.557 nan 8.290 nan 0.000 0.540 443 S N 0.805 116.548 115.700 0.071 0.000 2.402 443 S HA -0.120 4.350 4.470 0.000 0.000 0.233 443 S C 2.154 176.746 174.600 -0.014 0.000 1.030 443 S CA 0.520 58.748 58.200 0.046 0.000 1.003 443 S CB -0.305 62.916 63.200 0.035 0.000 0.813 443 S HN 0.174 nan 8.310 nan 0.000 0.477 444 L N 0.453 121.582 121.223 -0.155 0.000 2.012 444 L HA -0.058 4.282 4.340 0.000 0.000 0.210 444 L C 2.192 178.907 176.870 -0.257 0.000 1.073 444 L CA 1.979 56.645 54.840 -0.291 0.000 0.748 444 L CB -1.122 40.602 42.059 -0.559 0.000 0.891 444 L HN 0.288 nan 8.230 nan 0.000 0.431 445 F N -0.191 119.784 119.950 0.041 0.000 2.163 445 F HA -0.038 4.489 4.527 0.000 0.000 0.297 445 F C 2.596 178.428 175.800 0.053 0.000 1.094 445 F CA 0.909 58.933 58.000 0.040 0.000 1.290 445 F CB -1.329 37.688 39.000 0.027 0.000 1.017 445 F HN 0.099 nan 8.300 nan 0.000 0.483 446 A N 0.771 123.729 122.820 0.230 0.000 1.834 446 A HA -0.231 4.089 4.320 0.000 0.000 0.216 446 A C 2.310 179.980 177.584 0.144 0.000 1.203 446 A CA 1.905 54.042 52.037 0.166 0.000 0.621 446 A CB -0.914 18.174 19.000 0.146 0.000 0.841 446 A HN 0.250 nan 8.150 nan 0.000 0.446 447 K N -0.598 119.890 120.400 0.147 0.000 2.127 447 K HA -0.217 4.103 4.320 0.000 0.000 0.212 447 K C 2.441 179.163 176.600 0.204 0.000 1.050 447 K CA 1.779 58.194 56.287 0.213 0.000 0.929 447 K CB -0.364 32.217 32.500 0.135 0.000 0.715 447 K HN 0.460 nan 8.250 nan 0.000 0.457 448 S N 0.207 115.985 115.700 0.130 0.000 2.387 448 S HA -0.112 4.358 4.470 0.000 0.000 0.226 448 S C 2.090 176.743 174.600 0.088 0.000 1.026 448 S CA 1.560 59.827 58.200 0.111 0.000 0.972 448 S CB -0.126 63.131 63.200 0.095 0.000 0.814 448 S HN 0.489 nan 8.310 nan 0.000 0.477 449 S N 1.233 116.988 115.700 0.092 0.000 2.345 449 S HA -0.062 4.408 4.470 0.000 0.000 0.219 449 S C 2.010 176.612 174.600 0.003 0.000 1.031 449 S CA 1.330 59.570 58.200 0.066 0.000 0.984 449 S CB -0.646 62.610 63.200 0.094 0.000 0.874 449 S HN 0.580 nan 8.310 nan 0.000 0.451 450 M N 1.006 120.587 119.600 -0.032 0.000 2.530 450 M HA -0.056 4.424 4.480 0.000 0.000 0.261 450 M C 2.123 178.112 176.300 -0.518 0.000 1.067 450 M CA 1.274 56.455 55.300 -0.198 0.000 1.071 450 M CB -0.158 32.354 32.600 -0.146 0.000 1.405 450 M HN 0.410 nan 8.290 nan 0.000 0.478 451 K N 0.172 120.402 120.400 -0.284 0.000 2.001 451 K HA -0.147 4.173 4.320 0.000 0.000 0.208 451 K C 1.797 178.351 176.600 -0.077 0.000 1.048 451 K CA 1.126 57.301 56.287 -0.187 0.000 0.932 451 K CB 0.120 32.681 32.500 0.101 0.000 0.715 451 K HN 0.267 nan 8.250 nan 0.000 0.437 452 K N 0.795 121.180 120.400 -0.024 0.000 2.025 452 K HA -0.079 4.241 4.320 0.000 0.000 0.207 452 K C 2.002 178.604 176.600 0.004 0.000 1.049 452 K CA 0.980 57.272 56.287 0.008 0.000 0.933 452 K CB -0.253 32.259 32.500 0.020 0.000 0.714 452 K HN 0.241 nan 8.250 nan 0.000 0.438 453 L N 0.563 121.780 121.223 -0.010 0.000 2.650 453 L HA -0.059 4.281 4.340 0.000 0.000 0.235 453 L C 1.959 178.851 176.870 0.037 0.000 1.149 453 L CA 0.123 54.966 54.840 0.005 0.000 0.887 453 L CB -0.437 41.626 42.059 0.007 0.000 1.021 453 L HN 0.062 nan 8.230 nan 0.000 0.441 454 Y N 1.044 121.260 120.300 -0.141 0.000 2.286 454 Y HA -0.189 4.361 4.550 0.000 0.000 0.293 454 Y C 2.786 178.661 175.900 -0.041 0.000 1.124 454 Y CA 0.787 58.808 58.100 -0.131 0.000 1.178 454 Y CB -0.204 38.118 38.460 -0.230 0.000 1.010 454 Y HN 0.277 nan 8.280 nan 0.000 0.536 455 S N -0.067 115.564 115.700 -0.114 0.000 2.387 455 S HA -0.323 4.147 4.470 0.000 0.000 0.230 455 S C 1.675 176.178 174.600 -0.163 0.000 1.035 455 S CA 1.657 59.764 58.200 -0.156 0.000 1.014 455 S CB -0.854 62.310 63.200 -0.060 0.000 0.836 455 S HN 0.657 nan 8.310 nan 0.000 0.466 456 Q N 0.854 120.590 119.800 -0.106 0.000 2.515 456 Q HA 0.079 4.419 4.340 0.000 0.000 0.215 456 Q C -0.181 175.758 176.000 -0.101 0.000 0.983 456 Q CA 0.387 56.141 55.803 -0.082 0.000 0.905 456 Q CB -0.468 28.242 28.738 -0.046 0.000 0.961 456 Q HN 0.424 nan 8.270 nan 0.000 0.503 457 V N 1.032 120.842 119.914 -0.174 0.000 2.427 457 V HA 0.011 4.131 4.120 0.000 0.000 0.268 457 V C 0.771 176.798 176.094 -0.112 0.000 1.046 457 V CA 0.509 62.729 62.300 -0.133 0.000 0.970 457 V CB 1.281 33.034 31.823 -0.115 0.000 1.001 457 V HN 0.194 nan 8.190 nan 0.000 0.476 458 T N 2.665 117.177 114.554 -0.071 0.000 3.019 458 T HA 0.163 4.513 4.350 0.000 0.000 0.247 458 T C 0.250 174.933 174.700 -0.028 0.000 0.992 458 T CA 0.367 62.438 62.100 -0.048 0.000 1.036 458 T CB 0.304 69.139 68.868 -0.054 0.000 1.063 458 T HN 0.907 nan 8.240 nan 0.000 0.476 459 D N -1.031 119.301 120.400 -0.114 0.000 2.768 459 D HA 0.294 4.934 4.640 0.000 0.000 0.327 459 D C 1.203 177.087 176.300 -0.694 0.000 1.302 459 D CA -0.169 53.690 54.000 -0.236 0.000 0.897 459 D CB 0.818 41.530 40.800 -0.148 0.000 1.420 459 D HN 0.084 nan 8.370 nan 0.000 0.494 460 G N 0.486 108.640 108.800 -1.078 0.000 2.777 460 G HA2 -0.397 3.563 3.960 0.000 0.000 0.217 460 G HA3 -0.397 3.563 3.960 0.000 0.000 0.217 460 G C 1.028 175.628 174.900 -0.499 0.000 1.295 460 G CA 2.049 46.473 45.100 -1.127 0.000 0.800 460 G HN 0.696 nan 8.290 nan 0.000 0.637 461 D N -0.516 119.717 120.400 -0.278 0.000 2.158 461 D HA -0.150 4.490 4.640 0.000 0.000 0.197 461 D C 2.618 178.833 176.300 -0.142 0.000 0.995 461 D CA 1.718 55.621 54.000 -0.161 0.000 0.846 461 D CB -0.249 40.484 40.800 -0.112 0.000 0.941 461 D HN 0.267 nan 8.370 nan 0.000 0.456 462 S N -1.178 114.421 115.700 -0.168 0.000 2.348 462 S HA -0.110 4.361 4.470 0.000 0.000 0.221 462 S C 2.209 176.759 174.600 -0.082 0.000 1.033 462 S CA 1.855 59.986 58.200 -0.115 0.000 1.010 462 S CB -0.912 62.221 63.200 -0.111 0.000 0.891 462 S HN 0.402 nan 8.310 nan 0.000 0.442 463 G N 1.729 110.465 108.800 -0.107 0.000 2.446 463 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 463 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 463 G C 1.502 176.425 174.900 0.037 0.000 1.168 463 G CA 0.951 46.065 45.100 0.022 0.000 0.771 463 G HN 0.530 nan 8.290 nan 0.000 0.551 464 L N 1.096 122.311 121.223 -0.014 0.000 2.089 464 L HA -0.207 4.133 4.340 0.000 0.000 0.213 464 L C 3.228 180.108 176.870 0.018 0.000 1.079 464 L CA 2.282 57.131 54.840 0.014 0.000 0.758 464 L CB -0.178 41.871 42.059 -0.017 0.000 0.891 464 L HN 0.460 nan 8.230 nan 0.000 0.433 465 R N -1.545 118.952 120.500 -0.004 0.000 2.090 465 R HA -0.088 4.252 4.340 0.000 0.000 0.228 465 R C 1.867 178.180 176.300 0.021 0.000 1.110 465 R CA 1.483 57.582 56.100 -0.002 0.000 0.973 465 R CB -1.043 29.243 30.300 -0.024 0.000 0.869 465 R HN 0.200 nan 8.270 nan 0.000 0.440 466 V N 1.994 121.928 119.914 0.034 0.000 2.295 466 V HA -0.226 3.894 4.120 0.000 0.000 0.246 466 V C 2.804 178.941 176.094 0.072 0.000 1.049 466 V CA 1.868 64.200 62.300 0.053 0.000 1.024 466 V CB -0.909 30.959 31.823 0.076 0.000 0.648 466 V HN 0.559 nan 8.190 nan 0.000 0.447 467 A N 0.366 123.238 122.820 0.087 0.000 1.852 467 A HA -0.255 4.065 4.320 0.000 0.000 0.217 467 A C 2.384 180.027 177.584 0.099 0.000 1.215 467 A CA 2.749 54.846 52.037 0.099 0.000 0.641 467 A CB -1.144 17.919 19.000 0.105 0.000 0.838 467 A HN 0.330 nan 8.150 nan 0.000 0.450 468 V N 0.054 120.021 119.914 0.089 0.000 2.453 468 V HA -0.288 3.832 4.120 0.000 0.000 0.252 468 V C 2.501 178.676 176.094 0.135 0.000 1.068 468 V CA 2.459 64.823 62.300 0.107 0.000 1.070 468 V CB -0.812 31.062 31.823 0.085 0.000 0.664 468 V HN 0.751 nan 8.190 nan 0.000 0.461 469 E N -0.185 120.076 120.200 0.101 0.000 2.107 469 E HA -0.146 4.205 4.350 0.000 0.000 0.191 469 E C 2.283 178.982 176.600 0.165 0.000 0.982 469 E CA 1.023 57.492 56.400 0.115 0.000 0.809 469 E CB -0.151 29.578 29.700 0.048 0.000 0.756 469 E HN 0.592 nan 8.360 nan 0.000 0.459 470 A N 1.129 124.025 122.820 0.127 0.000 1.858 470 A HA -0.168 4.152 4.320 0.000 0.000 0.216 470 A C 2.166 179.834 177.584 0.141 0.000 1.190 470 A CA 1.196 53.309 52.037 0.126 0.000 0.617 470 A CB -0.804 18.259 19.000 0.105 0.000 0.827 470 A HN 0.276 nan 8.150 nan 0.000 0.443 471 L N -2.076 119.229 121.223 0.136 0.000 2.081 471 L HA -0.253 4.087 4.340 0.000 0.000 0.212 471 L C 2.594 179.531 176.870 0.113 0.000 1.080 471 L CA 2.007 56.920 54.840 0.120 0.000 0.754 471 L CB -0.772 41.358 42.059 0.118 0.000 0.893 471 L HN 0.595 nan 8.230 nan 0.000 0.433 472 Y N 0.908 121.238 120.300 0.050 0.000 2.145 472 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 472 Y C 2.433 178.344 175.900 0.019 0.000 1.145 472 Y CA 1.780 59.901 58.100 0.034 0.000 1.148 472 Y CB -0.117 38.365 38.460 0.038 0.000 0.981 472 Y HN 0.176 nan 8.280 nan 0.000 0.507 473 D N -0.081 120.423 120.400 0.174 0.000 2.178 473 D HA -0.158 4.482 4.640 0.000 0.000 0.201 473 D C 2.180 178.473 176.300 -0.012 0.000 0.980 473 D CA 1.209 55.264 54.000 0.091 0.000 0.842 473 D CB -0.247 40.639 40.800 0.144 0.000 0.948 473 D HN 0.510 nan 8.370 nan 0.000 0.472 474 A N 1.316 124.158 122.820 0.036 0.000 1.841 474 A HA -0.049 4.271 4.320 0.000 0.000 0.214 474 A C 2.347 179.877 177.584 -0.091 0.000 1.195 474 A CA 2.101 54.172 52.037 0.056 0.000 0.611 474 A CB -0.820 18.257 19.000 0.129 0.000 0.835 474 A HN 0.217 nan 8.150 nan 0.000 0.443 475 A N -0.553 122.194 122.820 -0.122 0.000 2.131 475 A HA -0.208 4.112 4.320 0.000 0.000 0.220 475 A C 1.651 179.079 177.584 -0.260 0.000 1.158 475 A CA 2.087 54.016 52.037 -0.181 0.000 0.665 475 A CB -0.746 18.131 19.000 -0.204 0.000 0.795 475 A HN 0.563 nan 8.150 nan 0.000 0.460 476 D N -1.165 119.049 120.400 -0.310 0.000 2.312 476 D HA -0.050 4.590 4.640 0.000 0.000 0.211 476 D C 1.090 177.208 176.300 -0.303 0.000 0.964 476 D CA 1.212 55.033 54.000 -0.299 0.000 0.877 476 D CB 0.173 40.828 40.800 -0.242 0.000 0.924 476 D HN 0.438 nan 8.370 nan 0.000 0.515 477 D N -1.187 118.949 120.400 -0.440 0.000 2.434 477 D HA -0.010 4.630 4.640 0.000 0.000 0.288 477 D C -0.270 175.700 176.300 -0.549 0.000 1.083 477 D CA 0.059 53.652 54.000 -0.678 0.000 0.903 477 D CB 0.306 40.227 40.800 -1.465 0.000 1.476 477 D HN 0.048 nan 8.370 nan 0.000 0.502 478 D N 0.982 121.158 120.400 -0.374 0.000 2.428 478 D HA 0.046 4.686 4.640 0.000 0.000 0.221 478 D C 1.322 177.585 176.300 -0.062 0.000 1.123 478 D CA -0.050 53.913 54.000 -0.061 0.000 0.869 478 D CB 1.046 41.924 40.800 0.129 0.000 1.032 478 D HN -0.167 nan 8.370 nan 0.000 0.506 479 S N 2.893 118.561 115.700 -0.053 0.000 2.488 479 S HA -0.219 4.252 4.470 0.000 0.000 0.246 479 S C 1.523 176.109 174.600 -0.023 0.000 0.992 479 S CA 1.216 59.390 58.200 -0.044 0.000 0.963 479 S CB -0.149 63.032 63.200 -0.031 0.000 0.754 479 S HN 0.470 nan 8.310 nan 0.000 0.519 480 A N -0.561 122.259 122.820 0.000 0.000 2.348 480 A HA 0.380 4.700 4.320 0.000 0.000 0.224 480 A C 1.888 179.478 177.584 0.011 0.000 1.227 480 A CA 0.508 52.551 52.037 0.009 0.000 0.885 480 A CB -0.213 18.803 19.000 0.027 0.000 0.933 480 A HN 0.530 nan 8.150 nan 0.000 0.506 481 T N -0.539 114.016 114.554 0.002 0.000 3.004 481 T HA 0.407 4.757 4.350 0.000 0.000 0.243 481 T C 1.013 175.702 174.700 -0.018 0.000 1.020 481 T CA 0.981 63.084 62.100 0.005 0.000 1.145 481 T CB -0.102 68.780 68.868 0.022 0.000 0.876 481 T HN 1.476 nan 8.240 nan 0.000 0.449 482 G N 1.292 110.062 108.800 -0.049 0.000 3.450 482 G HA2 0.169 4.129 3.960 0.000 0.000 0.668 482 G HA3 0.169 4.129 3.960 0.000 0.000 0.668 482 G C 0.178 175.036 174.900 -0.071 0.000 0.941 482 G CA -0.461 44.602 45.100 -0.063 0.000 0.766 482 G HN 0.624 nan 8.290 nan 0.000 0.451 483 G N 2.498 111.232 108.800 -0.110 0.000 2.494 483 G HA2 0.801 4.761 3.960 0.000 0.000 0.270 483 G HA3 0.801 4.761 3.960 0.000 0.000 0.270 483 G C -2.066 172.790 174.900 -0.072 0.000 1.423 483 G CA -0.619 44.417 45.100 -0.106 0.000 1.055 483 G HN 0.697 nan 8.290 nan 0.000 0.536 484 P HA 0.222 nan 4.420 nan 0.000 0.281 484 P C -1.113 176.026 177.300 -0.269 0.000 1.252 484 P CA -0.277 62.727 63.100 -0.160 0.000 0.778 484 P CB 1.208 32.954 31.700 0.077 0.000 0.895 485 D N 3.077 123.205 120.400 -0.453 0.000 2.456 485 D HA 0.127 4.768 4.640 0.000 0.000 0.219 485 D C 1.033 177.109 176.300 -0.375 0.000 1.126 485 D CA -0.168 53.642 54.000 -0.316 0.000 0.890 485 D CB 0.394 41.052 40.800 -0.237 0.000 1.025 485 D HN 0.193 nan 8.370 nan 0.000 0.511 486 L N 2.622 123.727 121.223 -0.196 0.000 2.044 486 L HA -0.112 4.228 4.340 0.000 0.000 0.205 486 L C 2.377 179.227 176.870 -0.034 0.000 1.075 486 L CA 0.534 55.339 54.840 -0.059 0.000 0.747 486 L CB -0.400 41.683 42.059 0.040 0.000 0.903 486 L HN 0.269 nan 8.230 nan 0.000 0.435 487 V N -0.200 119.689 119.914 -0.041 0.000 2.546 487 V HA -0.279 3.841 4.120 0.000 0.000 0.254 487 V C 2.387 178.464 176.094 -0.029 0.000 1.076 487 V CA 1.822 64.107 62.300 -0.025 0.000 1.087 487 V CB -0.727 31.080 31.823 -0.027 0.000 0.674 487 V HN 0.433 nan 8.190 nan 0.000 0.470 488 R N -1.133 119.331 120.500 -0.060 0.000 2.419 488 R HA 0.306 4.646 4.340 0.000 0.000 0.235 488 R C 1.354 177.627 176.300 -0.046 0.000 0.899 488 R CA 0.633 56.702 56.100 -0.051 0.000 1.048 488 R CB 0.974 31.234 30.300 -0.067 0.000 1.182 488 R HN 0.531 nan 8.270 nan 0.000 0.544 489 G N 2.103 110.857 108.800 -0.078 0.000 2.256 489 G HA2 -0.200 3.761 3.960 0.000 0.000 0.272 489 G HA3 -0.200 3.761 3.960 0.000 0.000 0.272 489 G C -0.201 174.676 174.900 -0.038 0.000 1.076 489 G CA 0.034 45.145 45.100 0.019 0.000 0.882 489 G HN 0.144 nan 8.290 nan 0.000 0.497 490 I N -0.411 119.952 120.570 -0.344 0.000 2.433 490 I HA 0.715 4.885 4.170 0.000 0.000 0.292 490 I C -0.082 175.695 176.117 -0.566 0.000 1.001 490 I CA -0.821 60.330 61.300 -0.249 0.000 1.119 490 I CB 1.260 39.166 38.000 -0.156 0.000 1.289 490 I HN 0.006 nan 8.210 nan 0.000 0.438 491 F N 4.852 124.810 119.950 0.013 0.000 2.613 491 F HA 0.534 5.061 4.527 0.000 0.000 0.314 491 F C -2.228 173.582 175.800 0.018 0.000 1.075 491 F CA -2.277 55.736 58.000 0.021 0.000 0.945 491 F CB 1.395 40.408 39.000 0.022 0.000 1.310 491 F HN 0.220 nan 8.300 nan 0.000 0.467 492 P HA 0.069 nan 4.420 nan 0.000 0.265 492 P C -0.288 177.080 177.300 0.113 0.000 1.187 492 P CA -0.048 63.129 63.100 0.128 0.000 0.766 492 P CB 0.315 32.093 31.700 0.131 0.000 0.820 493 T N -0.261 114.333 114.554 0.067 0.000 2.902 493 T HA 0.759 5.109 4.350 0.000 0.000 0.280 493 T C -0.317 174.410 174.700 0.045 0.000 0.992 493 T CA -0.629 61.497 62.100 0.043 0.000 1.015 493 T CB 1.210 70.080 68.868 0.004 0.000 1.044 493 T HN 0.479 nan 8.240 nan 0.000 0.520 494 A N 0.861 123.703 122.820 0.037 0.000 2.594 494 A HA 0.768 5.088 4.320 0.000 0.000 0.291 494 A C -1.250 176.360 177.584 0.044 0.000 1.105 494 A CA -0.815 51.251 52.037 0.049 0.000 0.694 494 A CB 1.784 20.817 19.000 0.055 0.000 1.291 494 A HN 0.963 nan 8.150 nan 0.000 0.410 495 V N 1.088 121.040 119.914 0.063 0.000 2.841 495 V HA 0.535 4.655 4.120 0.000 0.000 0.310 495 V C -0.891 175.255 176.094 0.088 0.000 1.090 495 V CA -0.239 62.099 62.300 0.063 0.000 0.930 495 V CB 1.867 33.732 31.823 0.069 0.000 1.014 495 V HN 0.756 nan 8.190 nan 0.000 0.425 496 I N 4.891 125.508 120.570 0.079 0.000 2.569 496 I HA 0.599 4.769 4.170 0.000 0.000 0.296 496 I C -1.045 175.118 176.117 0.076 0.000 1.028 496 I CA -0.598 60.772 61.300 0.117 0.000 1.082 496 I CB 2.097 40.172 38.000 0.125 0.000 1.264 496 I HN 0.447 nan 8.210 nan 0.000 0.429 497 I N 4.795 125.418 120.570 0.087 0.000 2.499 497 I HA 0.442 4.612 4.170 0.000 0.000 0.288 497 I C -1.256 174.830 176.117 -0.052 0.000 1.048 497 I CA -0.483 60.831 61.300 0.024 0.000 1.062 497 I CB 1.726 39.782 38.000 0.094 0.000 1.238 497 I HN 0.530 nan 8.210 nan 0.000 0.426 498 D N 4.289 124.558 120.400 -0.218 0.000 2.781 498 D HA 0.518 5.158 4.640 0.000 0.000 0.295 498 D C 0.853 176.612 176.300 -0.903 0.000 1.143 498 D CA -0.643 53.036 54.000 -0.536 0.000 1.076 498 D CB 0.830 41.510 40.800 -0.201 0.000 1.444 498 D HN 0.375 nan 8.370 nan 0.000 0.567 499 A N -0.565 121.658 122.820 -0.994 0.000 2.084 499 A HA -0.189 4.131 4.320 0.000 0.000 0.221 499 A C 1.367 178.893 177.584 -0.097 0.000 1.161 499 A CA 1.850 53.542 52.037 -0.575 0.000 0.653 499 A CB -0.786 18.109 19.000 -0.175 0.000 0.802 499 A HN 0.507 nan 8.150 nan 0.000 0.457 500 D N -1.595 118.725 120.400 -0.134 0.000 2.289 500 D HA 0.353 4.993 4.640 0.000 0.000 0.207 500 D C 1.120 177.325 176.300 -0.158 0.000 0.966 500 D CA 1.454 55.412 54.000 -0.071 0.000 0.868 500 D CB 0.489 41.248 40.800 -0.070 0.000 0.943 500 D HN 0.603 nan 8.370 nan 0.000 0.514 501 G N -0.621 108.001 108.800 -0.296 0.000 2.325 501 G HA2 0.358 4.318 3.960 0.000 0.000 0.285 501 G HA3 0.358 4.318 3.960 0.000 0.000 0.285 501 G C -1.486 173.207 174.900 -0.345 0.000 1.303 501 G CA -0.293 44.443 45.100 -0.607 0.000 0.970 501 G HN 0.271 nan 8.290 nan 0.000 0.490 502 A N -0.955 121.687 122.820 -0.296 0.000 2.304 502 A HA 0.869 5.189 4.320 0.000 0.000 0.323 502 A C -0.444 177.091 177.584 -0.080 0.000 1.195 502 A CA -0.486 51.477 52.037 -0.123 0.000 0.826 502 A CB 1.740 20.699 19.000 -0.067 0.000 1.184 502 A HN 1.793 nan 8.150 nan 0.000 0.496 503 V N 2.472 122.364 119.914 -0.036 0.000 2.760 503 V HA 0.268 4.389 4.120 0.000 0.000 0.309 503 V C -0.941 175.153 176.094 -0.001 0.000 1.077 503 V CA -0.934 61.352 62.300 -0.024 0.000 0.910 503 V CB 2.230 34.036 31.823 -0.028 0.000 1.008 503 V HN 0.937 nan 8.190 nan 0.000 0.424 504 D N 2.682 123.081 120.400 -0.002 0.000 2.371 504 D HA 0.178 4.818 4.640 0.000 0.000 0.256 504 D C -0.059 176.242 176.300 0.002 0.000 1.193 504 D CA 0.183 54.185 54.000 0.004 0.000 0.881 504 D CB 1.866 42.666 40.800 -0.001 0.000 1.143 504 D HN 0.223 nan 8.370 nan 0.000 0.473 505 V N 5.664 125.583 119.914 0.009 0.000 2.529 505 V HA 0.066 4.186 4.120 0.000 0.000 0.292 505 V C -1.779 174.311 176.094 -0.006 0.000 1.028 505 V CA -1.083 61.218 62.300 0.002 0.000 1.074 505 V CB 0.503 32.332 31.823 0.010 0.000 0.958 505 V HN 0.401 nan 8.190 nan 0.000 0.481 506 P HA 0.152 nan 4.420 nan 0.000 0.271 506 P C 0.760 178.038 177.300 -0.036 0.000 1.216 506 P CA -0.420 62.667 63.100 -0.022 0.000 0.776 506 P CB 0.536 32.219 31.700 -0.027 0.000 0.881 507 E N 0.604 120.785 120.200 -0.032 0.000 2.204 507 E HA -0.184 4.166 4.350 0.000 0.000 0.195 507 E C 1.178 177.690 176.600 -0.148 0.000 0.990 507 E CA 1.378 57.746 56.400 -0.054 0.000 0.821 507 E CB -0.731 28.971 29.700 0.004 0.000 0.750 507 E HN 0.272 nan 8.360 nan 0.000 0.477 508 S N 1.417 117.048 115.700 -0.115 0.000 2.377 508 S HA -0.299 4.171 4.470 0.000 0.000 0.224 508 S C 1.998 176.505 174.600 -0.155 0.000 1.042 508 S CA 1.748 59.868 58.200 -0.133 0.000 1.086 508 S CB -0.475 62.677 63.200 -0.081 0.000 0.995 508 S HN 0.305 nan 8.310 nan 0.000 0.428 509 R N 0.618 121.052 120.500 -0.111 0.000 2.148 509 R HA 0.061 4.402 4.340 0.000 0.000 0.227 509 R C 2.156 178.385 176.300 -0.118 0.000 1.103 509 R CA 0.976 57.016 56.100 -0.100 0.000 0.983 509 R CB -0.305 29.954 30.300 -0.068 0.000 0.874 509 R HN 0.449 nan 8.270 nan 0.000 0.451 510 I N -0.051 120.439 120.570 -0.134 0.000 2.193 510 I HA -0.184 3.986 4.170 0.000 0.000 0.240 510 I C 2.489 178.439 176.117 -0.279 0.000 1.084 510 I CA 1.148 62.371 61.300 -0.129 0.000 1.365 510 I CB -0.383 37.586 38.000 -0.051 0.000 1.064 510 I HN 0.202 nan 8.210 nan 0.000 0.410 511 A N 0.300 122.763 122.820 -0.595 0.000 1.917 511 A HA -0.306 4.014 4.320 0.000 0.000 0.219 511 A C 2.301 179.573 177.584 -0.520 0.000 1.182 511 A CA 2.203 53.528 52.037 -1.186 0.000 0.633 511 A CB -0.778 17.448 19.000 -1.289 0.000 0.819 511 A HN 0.521 nan 8.150 nan 0.000 0.448 512 E N -0.314 119.701 120.200 -0.308 0.000 2.012 512 E HA -0.204 4.147 4.350 0.000 0.000 0.197 512 E C 2.006 178.534 176.600 -0.119 0.000 1.007 512 E CA 1.369 57.669 56.400 -0.167 0.000 0.816 512 E CB -0.293 29.330 29.700 -0.129 0.000 0.762 512 E HN 0.568 nan 8.360 nan 0.000 0.451 513 L N 0.548 121.706 121.223 -0.108 0.000 2.089 513 L HA -0.292 4.048 4.340 0.000 0.000 0.213 513 L C 2.622 179.461 176.870 -0.051 0.000 1.079 513 L CA 1.430 56.228 54.840 -0.070 0.000 0.758 513 L CB -0.439 41.588 42.059 -0.054 0.000 0.891 513 L HN 0.288 nan 8.230 nan 0.000 0.433 514 A N -0.253 122.548 122.820 -0.031 0.000 1.858 514 A HA -0.223 4.098 4.320 0.000 0.000 0.216 514 A C 2.348 179.944 177.584 0.019 0.000 1.190 514 A CA 1.625 53.696 52.037 0.057 0.000 0.617 514 A CB -0.513 18.640 19.000 0.254 0.000 0.827 514 A HN 0.334 nan 8.150 nan 0.000 0.443 515 R N -0.558 119.954 120.500 0.019 0.000 2.096 515 R HA -0.110 4.230 4.340 0.000 0.000 0.235 515 R C 2.477 178.756 176.300 -0.035 0.000 1.127 515 R CA 1.110 57.218 56.100 0.013 0.000 0.968 515 R CB -0.572 29.734 30.300 0.010 0.000 0.861 515 R HN 0.545 nan 8.270 nan 0.000 0.440 516 A N 1.975 124.763 122.820 -0.054 0.000 1.859 516 A HA -0.193 4.128 4.320 0.000 0.000 0.217 516 A C 2.098 179.624 177.584 -0.097 0.000 1.198 516 A CA 1.516 53.514 52.037 -0.066 0.000 0.629 516 A CB -0.466 18.496 19.000 -0.063 0.000 0.830 516 A HN 0.101 nan 8.150 nan 0.000 0.446 517 I N 0.091 120.576 120.570 -0.141 0.000 2.163 517 I HA -0.247 3.923 4.170 0.000 0.000 0.243 517 I C 2.484 178.411 176.117 -0.317 0.000 1.085 517 I CA 1.282 62.431 61.300 -0.251 0.000 1.347 517 I CB -1.561 36.218 38.000 -0.368 0.000 1.044 517 I HN 0.319 nan 8.210 nan 0.000 0.408 518 I N 0.810 121.217 120.570 -0.271 0.000 2.163 518 I HA -0.288 3.882 4.170 0.000 0.000 0.243 518 I C 2.577 178.644 176.117 -0.083 0.000 1.085 518 I CA 1.493 62.691 61.300 -0.169 0.000 1.347 518 I CB -0.352 37.635 38.000 -0.022 0.000 1.044 518 I HN 0.266 nan 8.210 nan 0.000 0.408 519 E N 0.603 120.766 120.200 -0.062 0.000 2.051 519 E HA -0.204 4.146 4.350 0.000 0.000 0.192 519 E C 2.304 178.879 176.600 -0.043 0.000 0.991 519 E CA 1.843 58.221 56.400 -0.037 0.000 0.799 519 E CB -0.111 29.572 29.700 -0.029 0.000 0.748 519 E HN 0.525 nan 8.360 nan 0.000 0.449 520 S N 0.908 116.571 115.700 -0.062 0.000 2.368 520 S HA -0.168 4.302 4.470 0.000 0.000 0.225 520 S C 1.953 176.525 174.600 -0.048 0.000 1.030 520 S CA 0.876 59.044 58.200 -0.053 0.000 0.999 520 S CB -0.239 62.924 63.200 -0.062 0.000 0.844 520 S HN 0.132 nan 8.310 nan 0.000 0.459 521 R N 0.902 121.360 120.500 -0.069 0.000 2.148 521 R HA 0.206 4.546 4.340 0.000 0.000 0.223 521 R C 1.528 177.824 176.300 -0.007 0.000 1.088 521 R CA 0.550 56.627 56.100 -0.038 0.000 0.985 521 R CB -0.321 29.947 30.300 -0.053 0.000 0.880 521 R HN 0.395 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.693 115.700 -0.012 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.005 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517