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 2fhg_1_P 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 0.000 174.736 174.700 0.060 0.000 1.109 301 T CA 0.000 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.899 68.868 0.051 0.000 0.612 302 T N 3.210 117.802 114.554 0.064 0.000 3.237 302 T HA 0.522 4.872 4.350 0.001 0.000 0.319 302 T C -0.920 173.826 174.700 0.077 0.000 1.037 302 T CA -0.671 61.475 62.100 0.076 0.000 1.048 302 T CB 0.675 69.594 68.868 0.085 0.000 1.081 302 T HN 0.456 nan 8.240 nan 0.000 0.455 303 I N 2.933 123.552 120.570 0.082 0.000 2.562 303 I HA 0.760 4.930 4.170 0.001 0.000 0.301 303 I C -0.283 175.889 176.117 0.091 0.000 1.003 303 I CA -1.156 60.196 61.300 0.088 0.000 1.127 303 I CB 1.746 39.803 38.000 0.095 0.000 1.304 303 I HN 0.380 nan 8.210 nan 0.000 0.446 304 V N 4.157 124.131 119.914 0.100 0.000 2.808 304 V HA 0.868 4.988 4.120 0.001 0.000 0.308 304 V C -0.986 175.182 176.094 0.122 0.000 1.099 304 V CA -0.320 62.044 62.300 0.108 0.000 0.920 304 V CB 2.045 33.939 31.823 0.117 0.000 1.014 304 V HN 0.967 nan 8.190 nan 0.000 0.425 305 A N 6.429 129.326 122.820 0.128 0.000 2.365 305 A HA 0.944 5.264 4.320 0.001 0.000 0.318 305 A C -1.491 176.193 177.584 0.166 0.000 1.091 305 A CA -0.623 51.502 52.037 0.146 0.000 0.763 305 A CB 1.604 20.689 19.000 0.143 0.000 1.248 305 A HN 0.885 nan 8.150 nan 0.000 0.442 306 L N 1.173 122.513 121.223 0.196 0.000 2.381 306 L HA 0.557 4.897 4.340 0.001 0.000 0.268 306 L C -0.203 176.826 176.870 0.265 0.000 0.997 306 L CA -0.605 54.380 54.840 0.242 0.000 0.818 306 L CB 2.417 44.644 42.059 0.279 0.000 1.310 306 L HN 0.788 nan 8.230 nan 0.000 0.416 307 K N 2.743 123.308 120.400 0.275 0.000 2.307 307 K HA 0.463 4.784 4.320 0.001 0.000 0.263 307 K C -1.506 175.274 176.600 0.300 0.000 0.973 307 K CA -0.486 55.924 56.287 0.206 0.000 0.846 307 K CB 1.127 33.717 32.500 0.151 0.000 1.100 307 K HN 0.431 nan 8.250 nan 0.000 0.438 308 Y N 2.106 122.493 120.300 0.146 0.000 2.633 308 Y HA 0.543 5.093 4.550 0.001 0.000 0.339 308 Y C -2.053 173.890 175.900 0.073 0.000 1.045 308 Y CA -2.571 55.581 58.100 0.086 0.000 1.098 308 Y CB 0.515 39.012 38.460 0.062 0.000 1.296 308 Y HN 0.400 nan 8.280 nan 0.000 0.494 309 P HA -0.230 nan 4.420 nan 0.000 0.216 309 P C 1.526 178.827 177.300 0.002 0.000 1.167 309 P CA 2.964 66.112 63.100 0.080 0.000 0.914 309 P CB -0.455 31.329 31.700 0.141 0.000 0.793 310 G N -0.934 107.920 108.800 0.090 0.000 2.446 310 G HA2 0.097 4.057 3.960 0.001 0.000 0.217 310 G HA3 0.097 4.057 3.960 0.001 0.000 0.217 310 G C 0.969 175.772 174.900 -0.161 0.000 1.168 310 G CA 1.387 46.522 45.100 0.058 0.000 0.771 310 G HN 0.673 nan 8.290 nan 0.000 0.551 311 G N -1.675 106.600 108.800 -0.876 0.000 2.619 311 G HA2 0.493 4.453 3.960 0.001 0.000 0.146 311 G HA3 0.493 4.453 3.960 0.001 0.000 0.146 311 G C -1.332 173.155 174.900 -0.689 0.000 1.192 311 G CA 0.326 45.185 45.100 -0.401 0.000 1.063 311 G HN 1.025 nan 8.290 nan 0.000 0.538 312 V N -1.807 118.008 119.914 -0.164 0.000 2.823 312 V HA 0.890 5.010 4.120 0.001 0.000 0.312 312 V C -0.645 175.616 176.094 0.279 0.000 1.072 312 V CA -1.032 61.309 62.300 0.068 0.000 0.937 312 V CB 1.335 33.217 31.823 0.099 0.000 1.013 312 V HN 1.247 nan 8.190 nan 0.000 0.430 313 V N 4.998 125.105 119.914 0.321 0.000 2.680 313 V HA 0.825 4.945 4.120 0.001 0.000 0.309 313 V C -0.577 175.629 176.094 0.188 0.000 1.052 313 V CA -0.612 61.839 62.300 0.252 0.000 0.908 313 V CB 1.868 33.831 31.823 0.232 0.000 1.001 313 V HN 1.160 nan 8.190 nan 0.000 0.431 314 M N 6.298 125.987 119.600 0.149 0.000 2.386 314 M HA 0.885 5.366 4.480 0.001 0.000 0.293 314 M C -1.246 175.117 176.300 0.104 0.000 1.120 314 M CA -0.298 55.081 55.300 0.131 0.000 0.909 314 M CB 1.965 34.645 32.600 0.134 0.000 1.661 314 M HN 0.926 nan 8.290 nan 0.000 0.452 315 A N 2.934 125.813 122.820 0.099 0.000 2.520 315 A HA 0.910 5.230 4.320 0.001 0.000 0.298 315 A C -0.996 176.638 177.584 0.082 0.000 1.051 315 A CA -0.345 51.741 52.037 0.082 0.000 0.690 315 A CB 1.748 20.797 19.000 0.082 0.000 1.281 315 A HN 1.032 nan 8.150 nan 0.000 0.402 316 G N 0.883 109.723 108.800 0.066 0.000 2.659 316 G HA2 0.571 4.531 3.960 0.001 0.000 0.296 316 G HA3 0.571 4.531 3.960 0.001 0.000 0.296 316 G C -0.628 174.304 174.900 0.054 0.000 1.369 316 G CA -0.064 45.075 45.100 0.065 0.000 0.937 316 G HN 1.062 nan 8.290 nan 0.000 0.485 317 D N -0.827 119.605 120.400 0.054 0.000 2.273 317 D HA 0.183 4.823 4.640 0.001 0.000 0.247 317 D C 0.977 177.292 176.300 0.025 0.000 1.313 317 D CA -0.225 53.800 54.000 0.043 0.000 0.974 317 D CB 0.564 41.385 40.800 0.035 0.000 1.157 317 D HN 0.457 nan 8.370 nan 0.000 0.533 318 R N -1.495 119.013 120.500 0.013 0.000 2.566 318 R HA 0.237 4.577 4.340 0.001 0.000 0.388 318 R C 0.144 176.443 176.300 -0.002 0.000 0.989 318 R CA -0.703 55.398 56.100 0.003 0.000 1.164 318 R CB -0.282 30.015 30.300 -0.005 0.000 1.459 318 R HN 0.295 nan 8.270 nan 0.000 0.553 319 R N 1.790 122.289 120.500 -0.002 0.000 2.694 319 R HA 0.180 4.520 4.340 0.001 0.000 0.268 319 R C -0.675 175.627 176.300 0.003 0.000 1.061 319 R CA 0.393 56.489 56.100 -0.006 0.000 1.133 319 R CB 0.804 31.098 30.300 -0.011 0.000 1.020 319 R HN 0.107 nan 8.270 nan 0.000 0.475 320 S N 1.858 117.558 115.700 -0.000 0.000 2.776 320 S HA 0.255 4.725 4.470 0.001 0.000 0.284 320 S C -1.296 173.304 174.600 0.001 0.000 1.160 320 S CA -0.609 57.594 58.200 0.005 0.000 1.051 320 S CB 1.203 64.408 63.200 0.007 0.000 1.037 320 S HN 0.692 nan 8.310 nan 0.000 0.485 321 T N 3.353 117.909 114.554 0.003 0.000 2.829 321 T HA 0.524 4.874 4.350 0.001 0.000 0.282 321 T C -0.906 173.795 174.700 0.002 0.000 0.990 321 T CA -0.335 61.766 62.100 0.001 0.000 1.028 321 T CB 1.283 70.152 68.868 0.002 0.000 0.951 321 T HN 0.736 nan 8.240 nan 0.000 0.460 322 Q N 3.798 123.598 119.800 -0.000 0.000 2.533 322 Q HA 0.507 4.847 4.340 0.001 0.000 0.251 322 Q C 0.353 176.352 176.000 -0.001 0.000 0.966 322 Q CA 0.007 55.810 55.803 -0.000 0.000 0.714 322 Q CB 0.480 29.217 28.738 -0.002 0.000 1.284 322 Q HN 1.189 nan 8.270 nan 0.000 0.478 323 G N 3.988 112.788 108.800 0.000 0.000 2.509 323 G HA2 -0.357 3.603 3.960 0.001 0.000 0.259 323 G HA3 -0.357 3.603 3.960 0.001 0.000 0.259 323 G C -0.156 174.744 174.900 0.000 0.000 1.169 323 G CA 0.097 45.197 45.100 0.000 0.000 0.953 323 G HN 0.897 nan 8.290 nan 0.000 0.563 324 N N -0.262 118.437 118.700 -0.002 0.000 2.538 324 N HA 0.464 5.204 4.740 0.001 0.000 0.291 324 N C 0.265 175.771 175.510 -0.007 0.000 1.323 324 N CA -0.111 52.937 53.050 -0.004 0.000 0.934 324 N CB 0.590 39.075 38.487 -0.003 0.000 1.255 324 N HN 0.689 nan 8.380 nan 0.000 0.509 325 M N 1.553 121.149 119.600 -0.006 0.000 2.204 325 M HA 0.375 4.855 4.480 0.001 0.000 0.293 325 M C -1.521 174.774 176.300 -0.008 0.000 0.994 325 M CA -0.754 54.541 55.300 -0.008 0.000 0.925 325 M CB 1.671 34.268 32.600 -0.006 0.000 1.577 325 M HN -0.016 nan 8.290 nan 0.000 0.439 326 I N 3.850 124.413 120.570 -0.011 0.000 2.710 326 I HA 0.013 4.184 4.170 0.001 0.000 0.286 326 I C 0.949 177.061 176.117 -0.010 0.000 1.181 326 I CA 0.882 62.175 61.300 -0.012 0.000 1.430 326 I CB 1.267 39.257 38.000 -0.017 0.000 1.367 326 I HN 0.829 nan 8.210 nan 0.000 0.577 327 S N 2.390 118.085 115.700 -0.008 0.000 2.960 327 S HA 0.623 5.094 4.470 0.001 0.000 0.256 327 S C 0.104 174.702 174.600 -0.004 0.000 1.017 327 S CA -0.013 58.184 58.200 -0.006 0.000 1.144 327 S CB 0.206 63.404 63.200 -0.003 0.000 1.109 327 S HN 0.988 nan 8.310 nan 0.000 0.638 328 G N 1.542 110.337 108.800 -0.007 0.000 2.556 328 G HA2 0.523 4.483 3.960 0.001 0.000 0.294 328 G HA3 0.523 4.483 3.960 0.001 0.000 0.294 328 G C -0.650 174.243 174.900 -0.012 0.000 1.516 328 G CA -0.984 44.112 45.100 -0.006 0.000 0.824 328 G HN 0.247 nan 8.290 nan 0.000 0.535 329 R N -0.205 120.286 120.500 -0.016 0.000 2.518 329 R HA 0.284 4.624 4.340 0.001 0.000 0.419 329 R C -0.482 175.801 176.300 -0.028 0.000 0.902 329 R CA 0.107 56.191 56.100 -0.027 0.000 1.146 329 R CB 0.698 30.976 30.300 -0.036 0.000 1.652 329 R HN 0.481 nan 8.270 nan 0.000 0.555 330 D N 0.172 120.562 120.400 -0.016 0.000 2.615 330 D HA 0.043 4.683 4.640 0.001 0.000 0.274 330 D C -0.067 176.229 176.300 -0.008 0.000 1.512 330 D CA -0.225 53.767 54.000 -0.013 0.000 0.803 330 D CB 0.172 40.965 40.800 -0.011 0.000 1.182 330 D HN -0.063 nan 8.370 nan 0.000 0.473 331 V N 1.746 121.659 119.914 -0.002 0.000 2.572 331 V HA 0.160 4.281 4.120 0.001 0.000 0.291 331 V C 1.001 177.083 176.094 -0.019 0.000 1.039 331 V CA -0.336 61.967 62.300 0.005 0.000 1.055 331 V CB 0.675 32.511 31.823 0.022 0.000 0.969 331 V HN 0.046 nan 8.190 nan 0.000 0.482 332 R N 4.466 124.934 120.500 -0.052 0.000 2.291 332 R HA 0.200 4.541 4.340 0.001 0.000 0.333 332 R C 0.540 176.727 176.300 -0.188 0.000 1.082 332 R CA -0.073 55.915 56.100 -0.187 0.000 0.948 332 R CB 0.532 30.624 30.300 -0.346 0.000 1.009 332 R HN 0.692 nan 8.270 nan 0.000 0.460 333 K N 0.772 121.106 120.400 -0.110 0.000 2.352 333 K HA 0.129 4.449 4.320 0.001 0.000 0.194 333 K C 0.369 176.996 176.600 0.046 0.000 1.038 333 K CA 0.397 56.700 56.287 0.026 0.000 1.023 333 K CB 0.815 33.349 32.500 0.057 0.000 0.840 333 K HN 0.169 nan 8.250 nan 0.000 0.519 334 V N 1.649 121.493 119.914 -0.115 0.000 2.459 334 V HA 0.334 4.454 4.120 0.001 0.000 0.295 334 V C -1.097 174.886 176.094 -0.185 0.000 1.029 334 V CA -0.859 61.430 62.300 -0.018 0.000 0.874 334 V CB 0.869 32.700 31.823 0.014 0.000 0.985 334 V HN 0.023 nan 8.190 nan 0.000 0.438 335 Y N 3.128 123.469 120.300 0.068 0.000 2.512 335 Y HA 0.598 5.148 4.550 0.001 0.000 0.348 335 Y C 0.123 176.055 175.900 0.054 0.000 0.990 335 Y CA -0.960 57.174 58.100 0.057 0.000 1.033 335 Y CB 1.839 40.336 38.460 0.061 0.000 1.259 335 Y HN 0.442 nan 8.280 nan 0.000 0.461 336 I N 2.656 123.341 120.570 0.190 0.000 2.379 336 I HA 0.091 4.262 4.170 0.001 0.000 0.290 336 I C 0.511 176.684 176.117 0.093 0.000 1.063 336 I CA 0.206 61.573 61.300 0.112 0.000 1.351 336 I CB 1.105 39.139 38.000 0.056 0.000 1.410 336 I HN 0.825 nan 8.210 nan 0.000 0.505 337 T N 3.470 118.056 114.554 0.054 0.000 2.852 337 T HA -0.005 4.345 4.350 0.001 0.000 0.256 337 T C 0.309 174.958 174.700 -0.084 0.000 1.038 337 T CA 0.613 62.686 62.100 -0.046 0.000 1.141 337 T CB -0.082 68.704 68.868 -0.136 0.000 0.869 337 T HN 0.828 nan 8.240 nan 0.000 0.439 338 D N -0.452 119.920 120.400 -0.047 0.000 2.759 338 D HA 0.149 4.790 4.640 0.001 0.000 0.321 338 D C -0.177 176.101 176.300 -0.036 0.000 1.267 338 D CA -0.589 53.389 54.000 -0.037 0.000 0.933 338 D CB 0.150 40.930 40.800 -0.034 0.000 1.431 338 D HN -0.228 nan 8.370 nan 0.000 0.504 339 D N -0.855 119.501 120.400 -0.072 0.000 2.191 339 D HA -0.204 4.436 4.640 0.001 0.000 0.195 339 D C 0.529 176.552 176.300 -0.462 0.000 1.003 339 D CA 1.817 55.658 54.000 -0.266 0.000 0.867 339 D CB -0.031 40.589 40.800 -0.300 0.000 0.926 339 D HN 0.431 nan 8.370 nan 0.000 0.450 340 Y N -0.713 119.615 120.300 0.047 0.000 2.682 340 Y HA 0.228 4.778 4.550 0.000 0.000 0.251 340 Y C 0.031 176.009 175.900 0.129 0.000 1.172 340 Y CA -0.223 57.927 58.100 0.084 0.000 1.186 340 Y CB 1.029 39.553 38.460 0.108 0.000 1.216 340 Y HN -0.285 nan 8.280 nan 0.000 0.540 341 T N 0.739 115.408 114.554 0.192 0.000 2.928 341 T HA 0.790 5.140 4.350 0.001 0.000 0.296 341 T C -0.534 174.250 174.700 0.140 0.000 1.000 341 T CA -0.701 61.519 62.100 0.200 0.000 0.989 341 T CB 1.649 70.615 68.868 0.165 0.000 1.005 341 T HN 0.131 nan 8.240 nan 0.000 0.442 342 A N 2.045 124.968 122.820 0.172 0.000 2.365 342 A HA 0.902 5.222 4.320 0.001 0.000 0.318 342 A C -0.155 177.543 177.584 0.190 0.000 1.091 342 A CA -0.882 51.251 52.037 0.160 0.000 0.763 342 A CB 1.819 20.903 19.000 0.140 0.000 1.248 342 A HN 0.712 nan 8.150 nan 0.000 0.442 343 T N 0.872 115.547 114.554 0.202 0.000 2.881 343 T HA 0.626 4.977 4.350 0.001 0.000 0.291 343 T C -0.047 174.782 174.700 0.216 0.000 0.990 343 T CA 0.239 62.459 62.100 0.200 0.000 0.976 343 T CB 0.785 69.781 68.868 0.213 0.000 0.970 343 T HN 1.354 nan 8.240 nan 0.000 0.438 344 G N 3.610 112.515 108.800 0.175 0.000 2.400 344 G HA2 0.688 4.649 3.960 0.001 0.000 0.333 344 G HA3 0.688 4.649 3.960 0.001 0.000 0.333 344 G C -1.024 173.968 174.900 0.152 0.000 1.143 344 G CA -0.851 44.355 45.100 0.176 0.000 0.914 344 G HN 0.821 nan 8.290 nan 0.000 0.480 345 I N -0.170 120.502 120.570 0.169 0.000 2.534 345 I HA 0.744 4.914 4.170 0.001 0.000 0.288 345 I C 0.162 176.357 176.117 0.129 0.000 1.077 345 I CA -1.620 59.771 61.300 0.152 0.000 1.051 345 I CB 1.417 39.530 38.000 0.189 0.000 1.234 345 I HN 0.640 nan 8.210 nan 0.000 0.425 346 A N 3.538 126.423 122.820 0.108 0.000 2.261 346 A HA 1.051 5.372 4.320 0.001 0.000 0.323 346 A C 0.630 178.256 177.584 0.071 0.000 1.107 346 A CA -0.142 51.946 52.037 0.085 0.000 0.883 346 A CB 0.359 19.406 19.000 0.077 0.000 1.251 346 A HN 2.135 nan 8.150 nan 0.000 0.502 347 G N -1.074 107.758 108.800 0.052 0.000 2.632 347 G HA2 0.003 3.963 3.960 0.001 0.000 0.224 347 G HA3 0.003 3.963 3.960 0.001 0.000 0.224 347 G C 0.084 174.994 174.900 0.017 0.000 1.341 347 G CA -0.226 44.894 45.100 0.034 0.000 0.880 347 G HN 1.635 nan 8.290 nan 0.000 0.566 348 T N 1.308 115.859 114.554 -0.004 0.000 2.765 348 T HA 0.345 4.695 4.350 0.001 0.000 0.275 348 T C 1.835 176.516 174.700 -0.032 0.000 1.007 348 T CA 1.236 63.321 62.100 -0.025 0.000 1.175 348 T CB 0.876 69.715 68.868 -0.049 0.000 0.993 348 T HN 1.837 nan 8.240 nan 0.000 0.510 349 A N 3.843 126.653 122.820 -0.017 0.000 1.969 349 A HA 0.124 4.445 4.320 0.001 0.000 0.218 349 A C 2.547 180.114 177.584 -0.029 0.000 1.169 349 A CA 1.405 53.440 52.037 -0.004 0.000 0.635 349 A CB -0.861 18.146 19.000 0.011 0.000 0.810 349 A HN 0.954 nan 8.150 nan 0.000 0.445 350 A N -0.307 122.482 122.820 -0.052 0.000 1.908 350 A HA -0.046 4.274 4.320 0.001 0.000 0.218 350 A C 2.151 179.654 177.584 -0.136 0.000 1.181 350 A CA 2.018 54.010 52.037 -0.076 0.000 0.627 350 A CB -0.881 18.076 19.000 -0.072 0.000 0.818 350 A HN 0.533 nan 8.150 nan 0.000 0.445 351 V N -0.519 119.278 119.914 -0.194 0.000 2.719 351 V HA -0.065 4.056 4.120 0.001 0.000 0.252 351 V C 2.864 178.728 176.094 -0.384 0.000 1.065 351 V CA 1.285 63.354 62.300 -0.385 0.000 1.086 351 V CB -1.423 30.109 31.823 -0.485 0.000 0.700 351 V HN 0.592 nan 8.190 nan 0.000 0.467 352 A N 1.103 123.825 122.820 -0.163 0.000 1.841 352 A HA -0.184 4.136 4.320 0.001 0.000 0.216 352 A C 2.353 179.912 177.584 -0.042 0.000 1.199 352 A CA 2.522 54.543 52.037 -0.027 0.000 0.621 352 A CB -0.959 18.073 19.000 0.052 0.000 0.835 352 A HN 0.357 nan 8.150 nan 0.000 0.445 353 V N 0.384 120.265 119.914 -0.055 0.000 2.490 353 V HA -0.246 3.874 4.120 0.001 0.000 0.250 353 V C 2.463 178.451 176.094 -0.177 0.000 1.061 353 V CA 2.227 64.442 62.300 -0.141 0.000 1.064 353 V CB -0.941 30.869 31.823 -0.022 0.000 0.670 353 V HN 0.766 nan 8.190 nan 0.000 0.461 354 E N -0.024 120.094 120.200 -0.135 0.000 2.047 354 E HA -0.191 4.159 4.350 0.001 0.000 0.191 354 E C 2.194 178.781 176.600 -0.021 0.000 0.987 354 E CA 1.229 57.562 56.400 -0.113 0.000 0.799 354 E CB -0.132 29.470 29.700 -0.163 0.000 0.752 354 E HN 0.451 nan 8.360 nan 0.000 0.449 355 F N 1.384 121.270 119.950 -0.106 0.000 2.025 355 F HA -0.190 4.338 4.527 0.000 0.000 0.297 355 F C 2.610 178.357 175.800 -0.088 0.000 1.132 355 F CA 1.209 59.146 58.000 -0.105 0.000 1.191 355 F CB -1.447 37.477 39.000 -0.127 0.000 0.963 355 F HN 0.138 nan 8.300 nan 0.000 0.481 356 A N -0.020 122.834 122.820 0.056 0.000 1.884 356 A HA -0.300 4.020 4.320 0.001 0.000 0.219 356 A C 2.441 179.963 177.584 -0.104 0.000 1.197 356 A CA 2.409 54.385 52.037 -0.102 0.000 0.637 356 A CB -1.031 17.624 19.000 -0.575 0.000 0.827 356 A HN 0.383 nan 8.150 nan 0.000 0.450 357 R N -0.704 119.688 120.500 -0.180 0.000 2.070 357 R HA -0.146 4.194 4.340 0.001 0.000 0.233 357 R C 2.160 178.450 176.300 -0.017 0.000 1.137 357 R CA 1.916 57.951 56.100 -0.108 0.000 0.945 357 R CB -0.501 29.731 30.300 -0.112 0.000 0.845 357 R HN 0.472 nan 8.270 nan 0.000 0.430 358 L N 0.293 121.534 121.223 0.029 0.000 2.027 358 L HA -0.174 4.166 4.340 0.001 0.000 0.206 358 L C 2.205 179.142 176.870 0.110 0.000 1.074 358 L CA 1.781 56.658 54.840 0.061 0.000 0.745 358 L CB -1.090 41.021 42.059 0.086 0.000 0.898 358 L HN 0.249 nan 8.230 nan 0.000 0.433 359 Y N 1.122 121.407 120.300 -0.025 0.000 2.053 359 Y HA -0.331 4.219 4.550 0.000 0.000 0.277 359 Y C 2.523 178.404 175.900 -0.032 0.000 1.159 359 Y CA 1.817 59.883 58.100 -0.056 0.000 1.125 359 Y CB -1.255 37.142 38.460 -0.106 0.000 0.969 359 Y HN 0.314 nan 8.280 nan 0.000 0.492 360 A N -0.465 122.288 122.820 -0.112 0.000 1.940 360 A HA -0.253 4.068 4.320 0.001 0.000 0.221 360 A C 2.451 179.979 177.584 -0.092 0.000 1.190 360 A CA 2.798 54.729 52.037 -0.177 0.000 0.647 360 A CB -1.446 17.504 19.000 -0.084 0.000 0.821 360 A HN 0.379 nan 8.150 nan 0.000 0.457 361 V N -0.446 119.452 119.914 -0.028 0.000 2.427 361 V HA -0.224 3.896 4.120 0.001 0.000 0.248 361 V C 2.463 178.583 176.094 0.045 0.000 1.051 361 V CA 2.113 64.415 62.300 0.003 0.000 1.048 361 V CB -0.693 31.126 31.823 -0.006 0.000 0.666 361 V HN 0.715 nan 8.190 nan 0.000 0.456 362 E N 0.119 120.350 120.200 0.052 0.000 2.077 362 E HA -0.187 4.164 4.350 0.001 0.000 0.193 362 E C 2.280 178.955 176.600 0.125 0.000 0.989 362 E CA 1.224 57.697 56.400 0.122 0.000 0.800 362 E CB -0.073 29.710 29.700 0.138 0.000 0.746 362 E HN 0.533 nan 8.360 nan 0.000 0.452 363 L N 0.669 121.883 121.223 -0.015 0.000 1.970 363 L HA -0.234 4.107 4.340 0.001 0.000 0.212 363 L C 2.764 179.669 176.870 0.058 0.000 1.071 363 L CA 1.837 56.652 54.840 -0.041 0.000 0.751 363 L CB -0.587 41.334 42.059 -0.230 0.000 0.889 363 L HN 0.270 nan 8.230 nan 0.000 0.432 364 E N -0.780 119.441 120.200 0.035 0.000 2.160 364 E HA -0.301 4.049 4.350 0.001 0.000 0.195 364 E C 2.179 178.844 176.600 0.109 0.000 0.991 364 E CA 1.178 57.614 56.400 0.060 0.000 0.810 364 E CB -0.125 29.596 29.700 0.035 0.000 0.742 364 E HN 0.514 nan 8.360 nan 0.000 0.466 365 H N -0.903 118.190 119.070 0.039 0.000 2.319 365 H HA -0.213 4.344 4.556 0.000 0.000 0.299 365 H C 1.987 177.354 175.328 0.066 0.000 1.092 365 H CA 1.849 57.924 56.048 0.044 0.000 1.302 365 H CB -0.184 29.607 29.762 0.049 0.000 1.373 365 H HN 0.324 nan 8.280 nan 0.000 0.497 366 Y N 1.625 121.870 120.300 -0.091 0.000 2.145 366 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 366 Y C 2.799 178.637 175.900 -0.103 0.000 1.145 366 Y CA 2.144 60.162 58.100 -0.137 0.000 1.148 366 Y CB -0.363 38.068 38.460 -0.049 0.000 0.981 366 Y HN 0.322 nan 8.280 nan 0.000 0.507 367 E N 0.237 120.465 120.200 0.046 0.000 2.038 367 E HA -0.270 4.080 4.350 0.001 0.000 0.195 367 E C 2.136 178.674 176.600 -0.104 0.000 1.000 367 E CA 1.749 58.141 56.400 -0.014 0.000 0.803 367 E CB -0.145 29.590 29.700 0.058 0.000 0.750 367 E HN 0.464 nan 8.360 nan 0.000 0.448 368 K N 0.045 120.399 120.400 -0.077 0.000 2.152 368 K HA -0.156 4.165 4.320 0.001 0.000 0.206 368 K C 2.250 178.763 176.600 -0.145 0.000 1.048 368 K CA 1.059 57.298 56.287 -0.079 0.000 0.933 368 K CB -0.058 32.426 32.500 -0.027 0.000 0.721 368 K HN 0.245 nan 8.250 nan 0.000 0.447 369 L N 0.507 121.576 121.223 -0.257 0.000 2.071 369 L HA -0.109 4.232 4.340 0.001 0.000 0.201 369 L C 1.968 178.657 176.870 -0.302 0.000 1.076 369 L CA 0.951 55.615 54.840 -0.294 0.000 0.755 369 L CB -0.039 41.773 42.059 -0.412 0.000 0.915 369 L HN 0.070 nan 8.230 nan 0.000 0.445 370 E N -0.287 119.633 120.200 -0.468 0.000 2.474 370 E HA 0.068 4.418 4.350 0.001 0.000 0.194 370 E C 1.468 177.923 176.600 -0.242 0.000 1.041 370 E CA 0.743 56.889 56.400 -0.423 0.000 0.874 370 E CB 0.435 29.683 29.700 -0.753 0.000 0.914 370 E HN 0.495 nan 8.360 nan 0.000 0.498 371 G N 0.454 109.139 108.800 -0.193 0.000 2.179 371 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 371 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 371 G C 0.254 175.129 174.900 -0.042 0.000 0.977 371 G CA 0.497 45.542 45.100 -0.092 0.000 0.641 371 G HN 0.167 nan 8.290 nan 0.000 0.533 372 V N 1.692 121.584 119.914 -0.037 0.000 2.808 372 V HA 0.581 4.701 4.120 0.001 0.000 0.308 372 V C -2.070 174.112 176.094 0.147 0.000 1.099 372 V CA -1.455 60.881 62.300 0.060 0.000 0.920 372 V CB 2.605 34.480 31.823 0.086 0.000 1.014 372 V HN 0.123 nan 8.190 nan 0.000 0.425 373 P HA 0.185 nan 4.420 nan 0.000 0.270 373 P C -0.264 177.168 177.300 0.221 0.000 1.223 373 P CA -0.122 63.093 63.100 0.193 0.000 0.785 373 P CB 0.836 32.610 31.700 0.123 0.000 0.923 374 L N 0.997 122.299 121.223 0.131 0.000 2.482 374 L HA 0.066 4.406 4.340 0.001 0.000 0.273 374 L C 1.258 178.133 176.870 0.008 0.000 1.228 374 L CA 0.081 54.884 54.840 -0.062 0.000 0.827 374 L CB -0.408 41.486 42.059 -0.274 0.000 1.099 374 L HN 0.406 nan 8.230 nan 0.000 0.494 375 T N 0.586 115.142 114.554 0.003 0.000 2.855 375 T HA -0.103 4.247 4.350 0.001 0.000 0.322 375 T C 0.832 175.555 174.700 0.039 0.000 1.088 375 T CA -0.171 61.966 62.100 0.061 0.000 1.104 375 T CB 0.310 69.204 68.868 0.044 0.000 0.996 375 T HN 0.433 nan 8.240 nan 0.000 0.549 376 F N 1.660 121.582 119.950 -0.046 0.000 2.202 376 F HA -0.073 4.454 4.527 0.001 0.000 0.301 376 F C 2.352 178.100 175.800 -0.086 0.000 1.082 376 F CA 1.400 59.364 58.000 -0.060 0.000 1.313 376 F CB -0.810 38.152 39.000 -0.063 0.000 1.024 376 F HN 0.692 nan 8.300 nan 0.000 0.495 377 A N 0.269 123.053 122.820 -0.060 0.000 1.883 377 A HA -0.126 4.194 4.320 0.001 0.000 0.217 377 A C 2.559 179.977 177.584 -0.277 0.000 1.186 377 A CA 1.938 53.872 52.037 -0.173 0.000 0.624 377 A CB -1.787 17.183 19.000 -0.049 0.000 0.822 377 A HN 0.490 nan 8.150 nan 0.000 0.444 378 G N -0.386 108.288 108.800 -0.209 0.000 2.453 378 G HA2 -0.260 3.700 3.960 0.001 0.000 0.215 378 G HA3 -0.260 3.700 3.960 0.001 0.000 0.215 378 G C 1.636 176.377 174.900 -0.264 0.000 1.201 378 G CA 1.148 46.106 45.100 -0.235 0.000 0.784 378 G HN 0.579 nan 8.290 nan 0.000 0.545 379 K N -0.055 120.188 120.400 -0.262 0.000 2.077 379 K HA -0.137 4.183 4.320 0.001 0.000 0.213 379 K C 2.428 178.873 176.600 -0.258 0.000 1.051 379 K CA 1.435 57.599 56.287 -0.206 0.000 0.929 379 K CB -0.341 32.017 32.500 -0.236 0.000 0.715 379 K HN 0.345 nan 8.250 nan 0.000 0.451 380 I N 1.013 121.274 120.570 -0.514 0.000 2.179 380 I HA -0.300 3.871 4.170 0.001 0.000 0.242 380 I C 2.259 178.085 176.117 -0.484 0.000 1.088 380 I CA 1.185 62.153 61.300 -0.553 0.000 1.357 380 I CB -0.300 37.168 38.000 -0.886 0.000 1.051 380 I HN 0.244 nan 8.210 nan 0.000 0.409 381 N N 0.639 119.066 118.700 -0.456 0.000 2.142 381 N HA -0.161 4.579 4.740 0.001 0.000 0.186 381 N C 1.932 177.321 175.510 -0.202 0.000 1.023 381 N CA 1.201 54.056 53.050 -0.325 0.000 0.852 381 N CB 0.066 38.420 38.487 -0.222 0.000 0.998 381 N HN 0.027 nan 8.380 nan 0.000 0.424 382 R N 0.745 121.138 120.500 -0.179 0.000 2.080 382 R HA -0.090 4.251 4.340 0.001 0.000 0.236 382 R C 2.232 178.380 176.300 -0.254 0.000 1.137 382 R CA 0.749 56.771 56.100 -0.130 0.000 0.943 382 R CB -1.496 28.795 30.300 -0.015 0.000 0.846 382 R HN 0.366 nan 8.270 nan 0.000 0.431 383 L N 0.522 121.478 121.223 -0.445 0.000 2.043 383 L HA -0.215 4.125 4.340 0.001 0.000 0.212 383 L C 2.247 178.772 176.870 -0.575 0.000 1.075 383 L CA 1.788 56.112 54.840 -0.861 0.000 0.752 383 L CB -0.429 40.960 42.059 -1.117 0.000 0.891 383 L HN 0.227 nan 8.230 nan 0.000 0.432 384 A N -0.009 122.706 122.820 -0.175 0.000 1.902 384 A HA -0.220 4.100 4.320 0.001 0.000 0.217 384 A C 2.089 179.669 177.584 -0.005 0.000 1.181 384 A CA 1.826 53.945 52.037 0.137 0.000 0.623 384 A CB -0.719 18.398 19.000 0.195 0.000 0.818 384 A HN 0.502 nan 8.150 nan 0.000 0.443 385 I N -1.310 119.220 120.570 -0.067 0.000 2.099 385 I HA -0.342 3.829 4.170 0.001 0.000 0.239 385 I C 2.690 178.757 176.117 -0.082 0.000 1.066 385 I CA 2.048 63.320 61.300 -0.047 0.000 1.324 385 I CB -0.355 37.618 38.000 -0.045 0.000 1.037 385 I HN 0.419 nan 8.210 nan 0.000 0.401 386 M N 0.369 119.865 119.600 -0.173 0.000 2.124 386 M HA -0.302 4.178 4.480 0.001 0.000 0.253 386 M C 2.235 178.423 176.300 -0.187 0.000 1.077 386 M CA 2.081 57.256 55.300 -0.209 0.000 1.085 386 M CB -0.180 32.152 32.600 -0.446 0.000 1.320 386 M HN 0.082 nan 8.290 nan 0.000 0.404 387 V N -0.416 119.307 119.914 -0.318 0.000 2.358 387 V HA -0.276 3.845 4.120 0.001 0.000 0.246 387 V C 2.336 178.448 176.094 0.031 0.000 1.047 387 V CA 2.268 64.472 62.300 -0.159 0.000 1.035 387 V CB -0.890 30.819 31.823 -0.190 0.000 0.658 387 V HN 0.524 nan 8.190 nan 0.000 0.452 388 R N 0.703 121.218 120.500 0.025 0.000 2.075 388 R HA -0.083 4.257 4.340 0.001 0.000 0.232 388 R C 1.971 178.301 176.300 0.051 0.000 1.126 388 R CA 1.450 57.580 56.100 0.049 0.000 0.963 388 R CB -0.638 29.690 30.300 0.048 0.000 0.858 388 R HN 0.527 nan 8.270 nan 0.000 0.435 389 G N -0.258 108.569 108.800 0.045 0.000 3.229 389 G HA2 -0.165 3.795 3.960 0.001 0.000 0.214 389 G HA3 -0.165 3.795 3.960 0.001 0.000 0.214 389 G C 0.368 175.316 174.900 0.080 0.000 1.256 389 G CA 0.248 45.380 45.100 0.053 0.000 1.042 389 G HN 0.438 nan 8.290 nan 0.000 0.497 390 N N -1.042 117.716 118.700 0.097 0.000 2.081 390 N HA 0.122 4.863 4.740 0.001 0.000 0.230 390 N C 1.560 177.113 175.510 0.073 0.000 1.351 390 N CA -0.390 52.722 53.050 0.103 0.000 0.840 390 N CB -0.009 38.608 38.487 0.218 0.000 1.189 390 N HN 0.125 nan 8.380 nan 0.000 0.503 391 L N 0.333 121.593 121.223 0.063 0.000 2.017 391 L HA -0.072 4.268 4.340 0.001 0.000 0.208 391 L C 2.179 179.068 176.870 0.031 0.000 1.073 391 L CA 1.718 56.587 54.840 0.048 0.000 0.745 391 L CB -0.464 41.620 42.059 0.041 0.000 0.894 391 L HN 0.308 nan 8.230 nan 0.000 0.432 392 A N -0.011 122.825 122.820 0.025 0.000 1.881 392 A HA -0.356 3.964 4.320 0.001 0.000 0.219 392 A C 2.430 180.019 177.584 0.009 0.000 1.215 392 A CA 2.508 54.554 52.037 0.015 0.000 0.648 392 A CB -1.104 17.904 19.000 0.013 0.000 0.832 392 A HN 0.576 nan 8.150 nan 0.000 0.455 393 A N -0.514 122.310 122.820 0.006 0.000 1.865 393 A HA 0.124 4.444 4.320 0.001 0.000 0.217 393 A C 2.586 180.168 177.584 -0.003 0.000 1.191 393 A CA 2.625 54.657 52.037 -0.007 0.000 0.623 393 A CB -1.292 17.693 19.000 -0.024 0.000 0.826 393 A HN 1.347 nan 8.150 nan 0.000 0.444 394 A N -1.054 121.771 122.820 0.009 0.000 1.986 394 A HA -0.189 4.131 4.320 0.001 0.000 0.220 394 A C 2.166 179.758 177.584 0.014 0.000 1.171 394 A CA 2.108 54.154 52.037 0.016 0.000 0.640 394 A CB -0.546 18.477 19.000 0.039 0.000 0.811 394 A HN 0.460 nan 8.150 nan 0.000 0.451 395 M N -0.689 118.919 119.600 0.013 0.000 2.080 395 M HA -0.213 4.267 4.480 0.001 0.000 0.260 395 M C 2.247 178.550 176.300 0.005 0.000 1.068 395 M CA 1.832 57.138 55.300 0.010 0.000 1.109 395 M CB -1.431 31.175 32.600 0.009 0.000 1.342 395 M HN 0.575 nan 8.290 nan 0.000 0.405 396 Q N -1.710 118.091 119.800 0.002 0.000 2.096 396 Q HA 0.034 4.375 4.340 0.001 0.000 0.197 396 Q C 1.782 177.780 176.000 -0.003 0.000 0.964 396 Q CA 1.306 57.108 55.803 -0.002 0.000 0.838 396 Q CB 0.182 28.917 28.738 -0.005 0.000 0.906 396 Q HN 0.712 nan 8.270 nan 0.000 0.444 397 G N -1.034 107.763 108.800 -0.006 0.000 4.073 397 G HA2 -0.057 3.903 3.960 0.001 0.000 0.183 397 G HA3 -0.057 3.903 3.960 0.001 0.000 0.183 397 G C -0.360 174.533 174.900 -0.012 0.000 0.873 397 G CA -0.595 44.501 45.100 -0.007 0.000 0.937 397 G HN 0.037 nan 8.290 nan 0.000 0.344 398 L N 2.871 124.081 121.223 -0.022 0.000 2.530 398 L HA 0.383 4.723 4.340 0.001 0.000 0.247 398 L C 0.162 177.010 176.870 -0.037 0.000 1.416 398 L CA 0.135 54.950 54.840 -0.042 0.000 1.202 398 L CB -0.301 41.721 42.059 -0.061 0.000 1.415 398 L HN 0.271 nan 8.230 nan 0.000 0.443 399 L N 1.951 123.165 121.223 -0.015 0.000 2.265 399 L HA 0.699 5.039 4.340 0.001 0.000 0.288 399 L C 0.167 177.047 176.870 0.017 0.000 1.058 399 L CA -0.318 54.529 54.840 0.012 0.000 0.809 399 L CB 0.837 42.911 42.059 0.024 0.000 1.179 399 L HN 0.367 nan 8.230 nan 0.000 0.429 400 A N 5.814 128.667 122.820 0.055 0.000 2.357 400 A HA 0.682 5.003 4.320 0.001 0.000 0.295 400 A C -1.564 176.162 177.584 0.235 0.000 1.121 400 A CA -0.445 51.656 52.037 0.106 0.000 0.742 400 A CB 0.893 19.864 19.000 -0.049 0.000 1.181 400 A HN 0.597 nan 8.150 nan 0.000 0.454 401 L N 5.361 126.681 121.223 0.161 0.000 2.316 401 L HA 0.555 4.895 4.340 0.001 0.000 0.280 401 L C -2.248 174.682 176.870 0.100 0.000 1.006 401 L CA -1.656 53.261 54.840 0.128 0.000 0.836 401 L CB 1.919 44.042 42.059 0.106 0.000 1.221 401 L HN 0.480 nan 8.230 nan 0.000 0.418 402 P HA 0.256 nan 4.420 nan 0.000 0.276 402 P C -1.283 176.055 177.300 0.064 0.000 1.252 402 P CA -0.528 62.537 63.100 -0.060 0.000 0.802 402 P CB 1.682 33.133 31.700 -0.416 0.000 1.035 403 L N 1.861 123.139 121.223 0.092 0.000 2.441 403 L HA 0.383 4.724 4.340 0.001 0.000 0.270 403 L C -1.176 175.799 176.870 0.175 0.000 0.973 403 L CA -1.155 53.792 54.840 0.179 0.000 0.842 403 L CB 1.716 43.864 42.059 0.149 0.000 1.239 403 L HN 0.206 nan 8.230 nan 0.000 0.406 404 L N 4.862 126.236 121.223 0.252 0.000 2.289 404 L HA 0.802 5.142 4.340 0.001 0.000 0.285 404 L C -0.318 176.712 176.870 0.267 0.000 1.049 404 L CA 0.095 55.086 54.840 0.251 0.000 0.804 404 L CB 1.507 43.745 42.059 0.299 0.000 1.195 404 L HN 0.641 nan 8.230 nan 0.000 0.428 405 A N 3.314 126.286 122.820 0.253 0.000 2.371 405 A HA 0.951 5.272 4.320 0.001 0.000 0.311 405 A C -0.339 177.407 177.584 0.269 0.000 1.068 405 A CA 0.156 52.336 52.037 0.238 0.000 0.744 405 A CB 1.409 20.522 19.000 0.188 0.000 1.239 405 A HN 0.954 nan 8.150 nan 0.000 0.435 406 G N -0.581 108.359 108.800 0.234 0.000 2.649 406 G HA2 0.521 4.481 3.960 0.001 0.000 0.290 406 G HA3 0.521 4.481 3.960 0.001 0.000 0.290 406 G C -2.195 172.716 174.900 0.018 0.000 1.426 406 G CA -0.412 44.819 45.100 0.220 0.000 0.794 406 G HN 0.947 nan 8.290 nan 0.000 0.483 407 Y N 0.948 121.199 120.300 -0.083 0.000 2.332 407 Y HA 0.480 5.030 4.550 0.000 0.000 0.326 407 Y C -0.736 174.973 175.900 -0.318 0.000 0.978 407 Y CA -0.869 57.131 58.100 -0.167 0.000 1.205 407 Y CB 1.931 40.413 38.460 0.038 0.000 1.131 407 Y HN 0.471 nan 8.280 nan 0.000 0.462 408 D N 6.432 126.402 120.400 -0.718 0.000 2.383 408 D HA 0.045 4.685 4.640 0.001 0.000 0.245 408 D C 1.374 177.371 176.300 -0.507 0.000 1.263 408 D CA 0.039 53.703 54.000 -0.560 0.000 0.936 408 D CB 0.297 40.786 40.800 -0.518 0.000 1.053 408 D HN 0.707 nan 8.370 nan 0.000 0.507 409 I N 0.448 120.763 120.570 -0.425 0.000 2.850 409 I HA -0.144 4.026 4.170 0.001 0.000 0.266 409 I C 0.627 176.654 176.117 -0.149 0.000 1.257 409 I CA 1.145 62.257 61.300 -0.313 0.000 1.465 409 I CB -0.341 37.347 38.000 -0.520 0.000 1.091 409 I HN 0.361 nan 8.210 nan 0.000 0.467 410 H N 1.060 120.038 119.070 -0.152 0.000 2.586 410 H HA 0.512 5.068 4.556 0.000 0.000 0.273 410 H C 1.280 176.540 175.328 -0.113 0.000 0.997 410 H CA -0.267 55.721 56.048 -0.099 0.000 1.177 410 H CB 0.392 30.119 29.762 -0.058 0.000 1.471 410 H HN 0.438 nan 8.280 nan 0.000 0.538 411 A N 0.643 123.413 122.820 -0.084 0.000 2.483 411 A HA 0.035 4.355 4.320 0.001 0.000 0.238 411 A C 1.371 178.907 177.584 -0.079 0.000 1.070 411 A CA 0.079 52.042 52.037 -0.124 0.000 0.770 411 A CB 0.383 19.228 19.000 -0.257 0.000 1.008 411 A HN 0.341 nan 8.150 nan 0.000 0.497 412 S N 0.331 115.995 115.700 -0.059 0.000 2.378 412 S HA -0.163 4.307 4.470 0.001 0.000 0.221 412 S C 0.906 175.482 174.600 -0.040 0.000 1.037 412 S CA 1.959 60.136 58.200 -0.038 0.000 1.069 412 S CB -0.298 62.884 63.200 -0.030 0.000 1.006 412 S HN 0.946 nan 8.310 nan 0.000 0.423 413 D N 2.122 122.492 120.400 -0.051 0.000 2.428 413 D HA 0.276 4.917 4.640 0.001 0.000 0.221 413 D C -2.694 173.565 176.300 -0.068 0.000 1.123 413 D CA -2.421 51.553 54.000 -0.043 0.000 0.869 413 D CB 1.096 41.877 40.800 -0.033 0.000 1.032 413 D HN 0.005 nan 8.370 nan 0.000 0.506 414 P HA 0.052 nan 4.420 nan 0.000 0.262 414 P C -0.217 177.102 177.300 0.032 0.000 1.647 414 P CA 0.391 63.473 63.100 -0.030 0.000 0.865 414 P CB 0.059 31.792 31.700 0.055 0.000 1.834 415 Q N -1.371 118.415 119.800 -0.024 0.000 2.040 415 Q HA 0.174 4.514 4.340 0.001 0.000 0.212 415 Q C 0.414 176.383 176.000 -0.052 0.000 0.766 415 Q CA 0.212 56.016 55.803 0.001 0.000 0.967 415 Q CB 0.725 29.472 28.738 0.015 0.000 1.202 415 Q HN 0.040 nan 8.270 nan 0.000 0.446 416 S N -0.521 115.116 115.700 -0.104 0.000 2.701 416 S HA 0.261 4.731 4.470 0.001 0.000 0.242 416 S C 0.992 175.455 174.600 -0.229 0.000 1.025 416 S CA 0.346 58.473 58.200 -0.122 0.000 1.016 416 S CB 1.112 64.262 63.200 -0.083 0.000 0.977 416 S HN 0.349 nan 8.310 nan 0.000 0.546 417 A N 1.542 124.135 122.820 -0.377 0.000 2.248 417 A HA 0.346 4.666 4.320 0.001 0.000 0.210 417 A C 1.329 178.477 177.584 -0.725 0.000 1.174 417 A CA 0.479 52.083 52.037 -0.721 0.000 0.750 417 A CB -0.638 17.585 19.000 -1.295 0.000 0.780 417 A HN 0.445 nan 8.150 nan 0.000 0.478 418 G N -0.137 108.436 108.800 -0.378 0.000 2.361 418 G HA2 0.460 4.420 3.960 0.001 0.000 0.260 418 G HA3 0.460 4.420 3.960 0.001 0.000 0.260 418 G C -0.253 174.532 174.900 -0.192 0.000 1.261 418 G CA -0.306 44.673 45.100 -0.202 0.000 0.897 418 G HN 0.305 nan 8.290 nan 0.000 0.499 419 R N 0.908 121.302 120.500 -0.176 0.000 2.621 419 R HA 0.614 4.954 4.340 0.001 0.000 0.292 419 R C -0.584 175.762 176.300 0.076 0.000 0.969 419 R CA -0.619 55.414 56.100 -0.112 0.000 0.887 419 R CB 2.060 32.129 30.300 -0.386 0.000 1.180 419 R HN 0.468 nan 8.270 nan 0.000 0.450 420 I N 2.803 123.446 120.570 0.122 0.000 2.478 420 I HA 0.412 4.583 4.170 0.001 0.000 0.287 420 I C -0.950 175.271 176.117 0.174 0.000 1.042 420 I CA -0.992 60.404 61.300 0.159 0.000 1.067 420 I CB 2.113 40.184 38.000 0.119 0.000 1.233 420 I HN 0.189 nan 8.210 nan 0.000 0.431 421 V N 4.723 124.765 119.914 0.213 0.000 2.407 421 V HA 0.405 4.525 4.120 0.001 0.000 0.291 421 V C 0.165 176.361 176.094 0.171 0.000 1.018 421 V CA -0.652 61.745 62.300 0.161 0.000 0.842 421 V CB 1.481 33.389 31.823 0.142 0.000 0.996 421 V HN 0.820 nan 8.190 nan 0.000 0.426 422 S N 4.040 119.787 115.700 0.078 0.000 2.616 422 S HA 0.829 5.300 4.470 0.001 0.000 0.277 422 S C -0.934 173.673 174.600 0.011 0.000 1.234 422 S CA -0.463 57.808 58.200 0.118 0.000 1.028 422 S CB 1.287 64.522 63.200 0.057 0.000 0.988 422 S HN 0.349 nan 8.310 nan 0.000 0.522 423 F N 0.426 120.411 119.950 0.057 0.000 2.561 423 F HA 0.485 5.012 4.527 0.001 0.000 0.321 423 F C 0.157 175.979 175.800 0.038 0.000 1.065 423 F CA -0.797 57.238 58.000 0.058 0.000 0.934 423 F CB 1.882 40.885 39.000 0.004 0.000 1.215 423 F HN 0.600 nan 8.300 nan 0.000 0.471 424 D N 1.126 121.654 120.400 0.213 0.000 2.168 424 D HA 0.451 5.091 4.640 0.001 0.000 0.246 424 D C 0.793 177.174 176.300 0.134 0.000 1.050 424 D CA -0.122 53.947 54.000 0.115 0.000 0.857 424 D CB 2.016 42.843 40.800 0.044 0.000 1.169 424 D HN 0.604 nan 8.370 nan 0.000 0.453 425 A N 3.489 126.366 122.820 0.095 0.000 2.009 425 A HA -0.177 4.143 4.320 0.001 0.000 0.222 425 A C 1.894 179.525 177.584 0.079 0.000 1.175 425 A CA 2.348 54.436 52.037 0.085 0.000 0.651 425 A CB -0.582 18.455 19.000 0.061 0.000 0.815 425 A HN 0.617 nan 8.150 nan 0.000 0.459 426 A N -2.680 120.180 122.820 0.067 0.000 2.132 426 A HA 0.424 4.744 4.320 0.001 0.000 0.213 426 A C 1.749 179.377 177.584 0.075 0.000 1.154 426 A CA 1.357 53.427 52.037 0.055 0.000 0.753 426 A CB -0.408 18.611 19.000 0.031 0.000 0.826 426 A HN 1.889 nan 8.150 nan 0.000 0.469 427 G N -2.229 106.640 108.800 0.114 0.000 2.164 427 G HA2 0.124 4.084 3.960 0.001 0.000 0.154 427 G HA3 0.124 4.084 3.960 0.001 0.000 0.154 427 G C 0.570 175.605 174.900 0.226 0.000 1.014 427 G CA 0.024 45.227 45.100 0.172 0.000 0.683 427 G HN 1.145 nan 8.290 nan 0.000 0.500 428 G N -0.230 108.645 108.800 0.125 0.000 2.580 428 G HA2 0.623 4.583 3.960 0.001 0.000 0.278 428 G HA3 0.623 4.583 3.960 0.001 0.000 0.278 428 G C 0.148 175.040 174.900 -0.012 0.000 1.212 428 G CA -0.079 45.014 45.100 -0.013 0.000 0.939 428 G HN 1.237 nan 8.290 nan 0.000 0.513 429 W N -0.285 120.828 121.300 -0.312 0.000 3.818 429 W HA 0.420 5.080 4.660 0.001 0.000 0.283 429 W C -1.644 174.680 176.519 -0.324 0.000 1.265 429 W CA -1.199 55.817 57.345 -0.548 0.000 1.226 429 W CB 0.484 29.374 29.460 -0.950 0.000 1.281 429 W HN 0.415 nan 8.180 nan 0.000 0.539 430 N N 3.226 121.865 118.700 -0.102 0.000 2.346 430 N HA 0.413 5.153 4.740 0.001 0.000 0.289 430 N C -0.643 174.909 175.510 0.069 0.000 1.027 430 N CA -0.718 52.286 53.050 -0.077 0.000 0.864 430 N CB 2.644 41.061 38.487 -0.116 0.000 1.370 430 N HN 0.400 nan 8.380 nan 0.000 0.481 431 I N 1.895 122.561 120.570 0.160 0.000 2.581 431 I HA -0.063 4.108 4.170 0.001 0.000 0.285 431 I C 1.791 177.955 176.117 0.078 0.000 1.129 431 I CA -0.011 61.383 61.300 0.156 0.000 1.397 431 I CB 0.600 38.719 38.000 0.199 0.000 1.399 431 I HN 0.392 nan 8.210 nan 0.000 0.537 432 E N 5.548 125.789 120.200 0.068 0.000 2.085 432 E HA -0.210 4.140 4.350 0.001 0.000 0.194 432 E C 0.703 177.323 176.600 0.033 0.000 0.994 432 E CA 0.892 57.313 56.400 0.034 0.000 0.801 432 E CB -0.114 29.606 29.700 0.033 0.000 0.743 432 E HN 0.788 nan 8.360 nan 0.000 0.453 433 E N 0.265 120.493 120.200 0.047 0.000 2.160 433 E HA -0.287 4.063 4.350 0.001 0.000 0.180 433 E C 0.195 176.828 176.600 0.056 0.000 1.452 433 E CA 0.955 57.383 56.400 0.047 0.000 0.683 433 E CB -1.522 28.200 29.700 0.037 0.000 1.072 433 E HN 0.391 nan 8.360 nan 0.000 0.332 434 E N -1.081 119.162 120.200 0.073 0.000 2.594 434 E HA 0.130 4.480 4.350 0.001 0.000 0.173 434 E C 1.081 177.747 176.600 0.110 0.000 0.905 434 E CA 0.409 56.870 56.400 0.102 0.000 1.344 434 E CB 0.166 29.919 29.700 0.089 0.000 1.156 434 E HN 0.594 nan 8.360 nan 0.000 0.578 435 G N 1.258 110.108 108.800 0.083 0.000 2.498 435 G HA2 -0.325 3.635 3.960 0.001 0.000 0.229 435 G HA3 -0.325 3.635 3.960 0.001 0.000 0.229 435 G C -0.242 174.656 174.900 -0.004 0.000 1.156 435 G CA 0.828 45.937 45.100 0.014 0.000 0.680 435 G HN 0.297 nan 8.290 nan 0.000 0.512 436 Y N 0.237 120.346 120.300 -0.318 0.000 2.536 436 Y HA 0.927 5.478 4.550 0.001 0.000 0.347 436 Y C -0.439 175.407 175.900 -0.089 0.000 1.000 436 Y CA -2.771 55.210 58.100 -0.198 0.000 1.051 436 Y CB 1.399 39.690 38.460 -0.281 0.000 1.259 436 Y HN 0.496 nan 8.280 nan 0.000 0.468 437 Q N 1.433 121.214 119.800 -0.031 0.000 2.472 437 Q HA 0.860 5.200 4.340 0.001 0.000 0.281 437 Q C -2.141 173.848 176.000 -0.019 0.000 0.997 437 Q CA -0.287 55.459 55.803 -0.095 0.000 0.828 437 Q CB 2.503 31.227 28.738 -0.022 0.000 1.443 437 Q HN 1.286 nan 8.270 nan 0.000 0.390 438 A N 1.145 123.946 122.820 -0.031 0.000 2.549 438 A HA 0.817 5.138 4.320 0.001 0.000 0.297 438 A C -1.432 176.166 177.584 0.024 0.000 1.061 438 A CA -0.069 51.980 52.037 0.020 0.000 0.690 438 A CB 1.429 20.445 19.000 0.027 0.000 1.287 438 A HN 1.246 nan 8.150 nan 0.000 0.402 439 V N -0.699 119.247 119.914 0.052 0.000 2.709 439 V HA 1.037 5.157 4.120 0.001 0.000 0.308 439 V C 0.131 176.262 176.094 0.061 0.000 1.062 439 V CA 0.252 62.585 62.300 0.055 0.000 0.901 439 V CB 0.836 32.704 31.823 0.074 0.000 1.003 439 V HN 2.759 nan 8.190 nan 0.000 0.425 440 G N 2.646 111.478 108.800 0.053 0.000 2.359 440 G HA2 0.181 4.142 3.960 0.001 0.000 0.303 440 G HA3 0.181 4.142 3.960 0.001 0.000 0.303 440 G C 0.239 175.175 174.900 0.060 0.000 1.293 440 G CA -0.053 45.082 45.100 0.059 0.000 0.964 440 G HN 1.183 nan 8.290 nan 0.000 0.531 441 S N -0.574 115.166 115.700 0.067 0.000 2.380 441 S HA -0.017 4.454 4.470 0.001 0.000 0.229 441 S C 1.955 176.632 174.600 0.128 0.000 1.043 441 S CA 2.306 60.553 58.200 0.078 0.000 1.038 441 S CB -0.201 63.040 63.200 0.068 0.000 0.872 441 S HN 1.842 nan 8.310 nan 0.000 0.456 442 G N 0.548 109.442 108.800 0.157 0.000 3.993 442 G HA2 0.302 4.262 3.960 0.001 0.000 0.294 442 G HA3 0.302 4.262 3.960 0.001 0.000 0.294 442 G C 1.030 176.070 174.900 0.234 0.000 1.043 442 G CA 0.428 45.712 45.100 0.306 0.000 0.839 442 G HN 0.500 nan 8.290 nan 0.000 0.516 443 S N 0.417 116.182 115.700 0.107 0.000 2.370 443 S HA -0.116 4.355 4.470 0.001 0.000 0.226 443 S C 2.204 176.810 174.600 0.010 0.000 1.033 443 S CA 0.579 58.815 58.200 0.060 0.000 1.011 443 S CB -0.341 62.875 63.200 0.027 0.000 0.852 443 S HN 0.157 nan 8.310 nan 0.000 0.457 444 L N 0.231 121.405 121.223 -0.081 0.000 2.051 444 L HA -0.122 4.218 4.340 0.001 0.000 0.214 444 L C 2.224 178.951 176.870 -0.238 0.000 1.076 444 L CA 2.022 56.726 54.840 -0.227 0.000 0.758 444 L CB -1.206 40.609 42.059 -0.406 0.000 0.890 444 L HN 0.328 nan 8.230 nan 0.000 0.433 445 F N -0.360 119.597 119.950 0.012 0.000 2.118 445 F HA -0.049 4.479 4.527 0.000 0.000 0.293 445 F C 2.622 178.446 175.800 0.040 0.000 1.102 445 F CA 1.084 59.097 58.000 0.022 0.000 1.247 445 F CB -1.236 37.772 39.000 0.014 0.000 1.017 445 F HN 0.101 nan 8.300 nan 0.000 0.475 446 A N 0.779 123.742 122.820 0.238 0.000 1.859 446 A HA -0.274 4.046 4.320 0.001 0.000 0.218 446 A C 2.265 179.939 177.584 0.150 0.000 1.209 446 A CA 2.218 54.359 52.037 0.173 0.000 0.639 446 A CB -0.914 18.171 19.000 0.142 0.000 0.835 446 A HN 0.326 nan 8.150 nan 0.000 0.450 447 K N -0.635 119.809 120.400 0.073 0.000 2.127 447 K HA -0.172 4.148 4.320 0.001 0.000 0.208 447 K C 2.360 179.022 176.600 0.104 0.000 1.047 447 K CA 1.581 57.867 56.287 -0.002 0.000 0.927 447 K CB -0.312 32.096 32.500 -0.154 0.000 0.716 447 K HN 0.469 nan 8.250 nan 0.000 0.450 448 S N 0.340 116.094 115.700 0.090 0.000 2.436 448 S HA -0.081 4.389 4.470 0.001 0.000 0.228 448 S C 2.069 176.761 174.600 0.152 0.000 1.014 448 S CA 1.352 59.615 58.200 0.105 0.000 0.950 448 S CB -0.027 63.206 63.200 0.056 0.000 0.784 448 S HN 0.428 nan 8.310 nan 0.000 0.504 449 S N 1.048 116.850 115.700 0.171 0.000 2.356 449 S HA 0.026 4.496 4.470 0.001 0.000 0.219 449 S C 2.014 176.715 174.600 0.167 0.000 1.036 449 S CA 0.956 59.252 58.200 0.160 0.000 0.965 449 S CB -0.693 62.604 63.200 0.162 0.000 0.864 449 S HN 0.557 nan 8.310 nan 0.000 0.471 450 M N 1.303 121.028 119.600 0.208 0.000 2.419 450 M HA -0.147 4.334 4.480 0.001 0.000 0.260 450 M C 2.100 178.481 176.300 0.134 0.000 1.073 450 M CA 1.538 56.967 55.300 0.215 0.000 1.056 450 M CB -0.214 32.591 32.600 0.342 0.000 1.394 450 M HN 0.466 nan 8.290 nan 0.000 0.444 451 K N 0.005 120.566 120.400 0.267 0.000 2.057 451 K HA -0.170 4.150 4.320 0.001 0.000 0.206 451 K C 1.706 178.348 176.600 0.070 0.000 1.050 451 K CA 1.148 57.548 56.287 0.188 0.000 0.935 451 K CB 0.157 32.813 32.500 0.260 0.000 0.715 451 K HN 0.201 nan 8.250 nan 0.000 0.439 452 K N 0.639 121.094 120.400 0.091 0.000 2.116 452 K HA -0.010 4.311 4.320 0.001 0.000 0.203 452 K C 1.778 178.413 176.600 0.058 0.000 1.052 452 K CA 0.881 57.210 56.287 0.069 0.000 0.952 452 K CB -0.021 32.522 32.500 0.072 0.000 0.729 452 K HN 0.246 nan 8.250 nan 0.000 0.446 453 L N 0.311 121.576 121.223 0.070 0.000 2.645 453 L HA 0.073 4.414 4.340 0.001 0.000 0.234 453 L C 1.608 178.525 176.870 0.078 0.000 1.165 453 L CA -0.058 54.820 54.840 0.064 0.000 0.944 453 L CB -0.366 41.739 42.059 0.076 0.000 1.149 453 L HN -0.014 nan 8.230 nan 0.000 0.446 454 Y N 1.151 121.380 120.300 -0.118 0.000 2.314 454 Y HA -0.173 4.377 4.550 0.001 0.000 0.294 454 Y C 2.796 178.639 175.900 -0.095 0.000 1.119 454 Y CA 0.750 58.749 58.100 -0.168 0.000 1.179 454 Y CB -0.111 38.130 38.460 -0.365 0.000 1.025 454 Y HN 0.314 nan 8.280 nan 0.000 0.541 455 S N -0.087 115.546 115.700 -0.111 0.000 2.392 455 S HA -0.335 4.135 4.470 0.001 0.000 0.232 455 S C 1.735 176.236 174.600 -0.165 0.000 1.041 455 S CA 1.795 59.905 58.200 -0.150 0.000 1.026 455 S CB -0.820 62.345 63.200 -0.059 0.000 0.845 455 S HN 0.672 nan 8.310 nan 0.000 0.465 456 Q N 0.720 120.454 119.800 -0.109 0.000 2.439 456 Q HA 0.110 4.451 4.340 0.001 0.000 0.211 456 Q C -0.044 175.889 176.000 -0.111 0.000 0.978 456 Q CA 0.422 56.175 55.803 -0.085 0.000 0.897 456 Q CB -0.342 28.372 28.738 -0.040 0.000 0.956 456 Q HN 0.446 nan 8.270 nan 0.000 0.483 457 V N 0.934 120.732 119.914 -0.193 0.000 2.479 457 V HA -0.026 4.095 4.120 0.001 0.000 0.281 457 V C 0.835 176.841 176.094 -0.147 0.000 1.031 457 V CA 0.770 62.967 62.300 -0.173 0.000 1.038 457 V CB 1.248 32.922 31.823 -0.248 0.000 0.981 457 V HN 0.205 nan 8.190 nan 0.000 0.478 458 T N 2.542 117.048 114.554 -0.080 0.000 3.115 458 T HA 0.153 4.503 4.350 0.001 0.000 0.256 458 T C 0.211 174.908 174.700 -0.004 0.000 0.970 458 T CA 0.442 62.513 62.100 -0.049 0.000 1.010 458 T CB 0.341 69.178 68.868 -0.053 0.000 1.151 458 T HN 0.936 nan 8.240 nan 0.000 0.479 459 D N -1.113 119.250 120.400 -0.061 0.000 2.768 459 D HA 0.300 4.940 4.640 0.001 0.000 0.327 459 D C 1.239 177.241 176.300 -0.496 0.000 1.302 459 D CA -0.032 53.903 54.000 -0.108 0.000 0.897 459 D CB 0.759 41.517 40.800 -0.069 0.000 1.420 459 D HN 0.103 nan 8.370 nan 0.000 0.494 460 G N 0.491 108.853 108.800 -0.731 0.000 2.838 460 G HA2 -0.390 3.570 3.960 0.001 0.000 0.215 460 G HA3 -0.390 3.570 3.960 0.001 0.000 0.215 460 G C 1.028 175.638 174.900 -0.483 0.000 1.327 460 G CA 2.049 46.597 45.100 -0.919 0.000 0.802 460 G HN 0.679 nan 8.290 nan 0.000 0.658 461 D N -0.505 119.738 120.400 -0.261 0.000 2.158 461 D HA -0.147 4.494 4.640 0.001 0.000 0.197 461 D C 2.649 178.862 176.300 -0.145 0.000 0.995 461 D CA 1.678 55.581 54.000 -0.162 0.000 0.846 461 D CB -0.289 40.444 40.800 -0.111 0.000 0.941 461 D HN 0.259 nan 8.370 nan 0.000 0.456 462 S N -1.160 114.444 115.700 -0.160 0.000 2.351 462 S HA -0.115 4.355 4.470 0.001 0.000 0.220 462 S C 2.229 176.772 174.600 -0.094 0.000 1.035 462 S CA 1.945 60.077 58.200 -0.113 0.000 1.031 462 S CB -0.931 62.206 63.200 -0.105 0.000 0.928 462 S HN 0.386 nan 8.310 nan 0.000 0.433 463 G N 1.655 110.376 108.800 -0.132 0.000 2.446 463 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 463 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 463 G C 1.519 176.420 174.900 0.001 0.000 1.168 463 G CA 0.974 46.058 45.100 -0.026 0.000 0.771 463 G HN 0.532 nan 8.290 nan 0.000 0.551 464 L N 1.053 122.240 121.223 -0.060 0.000 2.081 464 L HA -0.187 4.153 4.340 0.001 0.000 0.212 464 L C 3.183 180.055 176.870 0.003 0.000 1.080 464 L CA 2.286 57.116 54.840 -0.017 0.000 0.754 464 L CB -0.213 41.815 42.059 -0.052 0.000 0.893 464 L HN 0.460 nan 8.230 nan 0.000 0.433 465 R N -1.237 119.253 120.500 -0.016 0.000 2.092 465 R HA -0.115 4.226 4.340 0.001 0.000 0.231 465 R C 1.807 178.124 176.300 0.028 0.000 1.119 465 R CA 1.763 57.860 56.100 -0.005 0.000 0.970 465 R CB -1.016 29.268 30.300 -0.025 0.000 0.864 465 R HN 0.238 nan 8.270 nan 0.000 0.440 466 V N 1.657 121.598 119.914 0.045 0.000 2.427 466 V HA -0.157 3.963 4.120 0.001 0.000 0.248 466 V C 2.770 178.929 176.094 0.109 0.000 1.051 466 V CA 1.708 64.057 62.300 0.081 0.000 1.048 466 V CB -0.767 31.119 31.823 0.106 0.000 0.666 466 V HN 0.574 nan 8.190 nan 0.000 0.456 467 A N 0.419 123.305 122.820 0.110 0.000 1.849 467 A HA -0.206 4.114 4.320 0.001 0.000 0.217 467 A C 2.366 180.018 177.584 0.113 0.000 1.202 467 A CA 2.434 54.543 52.037 0.120 0.000 0.629 467 A CB -0.982 18.086 19.000 0.113 0.000 0.834 467 A HN 0.330 nan 8.150 nan 0.000 0.447 468 V N 0.132 120.101 119.914 0.092 0.000 2.568 468 V HA -0.258 3.862 4.120 0.001 0.000 0.253 468 V C 2.437 178.608 176.094 0.128 0.000 1.072 468 V CA 2.334 64.695 62.300 0.101 0.000 1.084 468 V CB -0.803 31.061 31.823 0.068 0.000 0.676 468 V HN 0.760 nan 8.190 nan 0.000 0.469 469 E N 0.012 120.278 120.200 0.110 0.000 2.158 469 E HA -0.111 4.239 4.350 0.001 0.000 0.191 469 E C 2.268 178.979 176.600 0.186 0.000 0.982 469 E CA 0.956 57.435 56.400 0.131 0.000 0.823 469 E CB -0.144 29.605 29.700 0.082 0.000 0.766 469 E HN 0.580 nan 8.360 nan 0.000 0.468 470 A N 1.227 124.143 122.820 0.161 0.000 1.858 470 A HA -0.152 4.168 4.320 0.001 0.000 0.216 470 A C 2.167 179.845 177.584 0.157 0.000 1.190 470 A CA 1.052 53.188 52.037 0.164 0.000 0.617 470 A CB -0.771 18.327 19.000 0.162 0.000 0.827 470 A HN 0.297 nan 8.150 nan 0.000 0.443 471 L N -1.940 119.372 121.223 0.150 0.000 2.129 471 L HA -0.246 4.094 4.340 0.001 0.000 0.212 471 L C 2.615 179.564 176.870 0.130 0.000 1.087 471 L CA 2.064 56.981 54.840 0.129 0.000 0.757 471 L CB -0.692 41.442 42.059 0.125 0.000 0.896 471 L HN 0.654 nan 8.230 nan 0.000 0.434 472 Y N 0.887 121.219 120.300 0.054 0.000 2.184 472 Y HA -0.243 4.307 4.550 0.000 0.000 0.290 472 Y C 2.404 178.316 175.900 0.020 0.000 1.129 472 Y CA 1.606 59.728 58.100 0.038 0.000 1.144 472 Y CB -0.098 38.389 38.460 0.045 0.000 0.995 472 Y HN 0.157 nan 8.280 nan 0.000 0.513 473 D N 0.251 120.733 120.400 0.137 0.000 2.144 473 D HA -0.194 4.446 4.640 0.001 0.000 0.199 473 D C 2.209 178.471 176.300 -0.064 0.000 0.984 473 D CA 1.354 55.381 54.000 0.044 0.000 0.834 473 D CB -0.412 40.472 40.800 0.141 0.000 0.955 473 D HN 0.506 nan 8.370 nan 0.000 0.465 474 A N 1.432 124.251 122.820 -0.002 0.000 1.834 474 A HA -0.102 4.218 4.320 0.001 0.000 0.216 474 A C 2.374 179.856 177.584 -0.171 0.000 1.203 474 A CA 2.563 54.594 52.037 -0.009 0.000 0.621 474 A CB -1.095 17.955 19.000 0.083 0.000 0.841 474 A HN 0.228 nan 8.150 nan 0.000 0.446 475 A N -0.681 122.050 122.820 -0.148 0.000 2.093 475 A HA -0.242 4.078 4.320 0.001 0.000 0.222 475 A C 1.676 179.089 177.584 -0.286 0.000 1.162 475 A CA 2.314 54.237 52.037 -0.191 0.000 0.655 475 A CB -0.785 18.119 19.000 -0.160 0.000 0.805 475 A HN 0.585 nan 8.150 nan 0.000 0.461 476 D N -1.465 118.713 120.400 -0.371 0.000 2.363 476 D HA -0.023 4.617 4.640 0.001 0.000 0.220 476 D C 0.885 176.976 176.300 -0.349 0.000 0.994 476 D CA 1.028 54.804 54.000 -0.373 0.000 0.890 476 D CB 0.132 40.692 40.800 -0.400 0.000 0.906 476 D HN 0.414 nan 8.370 nan 0.000 0.530 477 D N -1.143 118.963 120.400 -0.491 0.000 2.348 477 D HA 0.017 4.657 4.640 0.001 0.000 0.283 477 D C -0.440 175.466 176.300 -0.657 0.000 1.096 477 D CA 0.016 53.581 54.000 -0.725 0.000 0.863 477 D CB 0.426 40.358 40.800 -1.447 0.000 1.465 477 D HN 0.095 nan 8.370 nan 0.000 0.515 478 D N 0.722 120.834 120.400 -0.480 0.000 2.454 478 D HA 0.085 4.725 4.640 0.001 0.000 0.225 478 D C 1.334 177.571 176.300 -0.104 0.000 1.081 478 D CA -0.155 53.748 54.000 -0.161 0.000 0.864 478 D CB 1.045 41.854 40.800 0.015 0.000 1.040 478 D HN -0.162 nan 8.370 nan 0.000 0.517 479 S N 2.520 118.175 115.700 -0.076 0.000 2.493 479 S HA -0.165 4.305 4.470 0.001 0.000 0.243 479 S C 1.570 176.148 174.600 -0.036 0.000 0.991 479 S CA 0.701 58.865 58.200 -0.060 0.000 0.957 479 S CB -0.075 63.099 63.200 -0.042 0.000 0.756 479 S HN 0.421 nan 8.310 nan 0.000 0.521 480 A N 0.048 122.858 122.820 -0.015 0.000 2.387 480 A HA 0.411 4.732 4.320 0.001 0.000 0.234 480 A C 1.832 179.416 177.584 0.001 0.000 1.253 480 A CA 0.382 52.418 52.037 -0.001 0.000 0.894 480 A CB -0.285 18.725 19.000 0.017 0.000 0.963 480 A HN 0.489 nan 8.150 nan 0.000 0.508 481 T N -0.566 113.980 114.554 -0.014 0.000 3.004 481 T HA 0.401 4.751 4.350 0.001 0.000 0.243 481 T C 1.032 175.719 174.700 -0.021 0.000 1.020 481 T CA 0.992 63.088 62.100 -0.007 0.000 1.145 481 T CB -0.130 68.735 68.868 -0.005 0.000 0.876 481 T HN 1.456 nan 8.240 nan 0.000 0.449 482 G N 1.450 110.221 108.800 -0.049 0.000 3.273 482 G HA2 0.145 4.105 3.960 0.001 0.000 0.325 482 G HA3 0.145 4.105 3.960 0.001 0.000 0.325 482 G C 0.204 175.078 174.900 -0.043 0.000 0.960 482 G CA -0.379 44.691 45.100 -0.051 0.000 0.808 482 G HN 0.641 nan 8.290 nan 0.000 0.387 483 G N 2.397 111.158 108.800 -0.064 0.000 2.494 483 G HA2 0.782 4.742 3.960 0.001 0.000 0.270 483 G HA3 0.782 4.742 3.960 0.001 0.000 0.270 483 G C -2.075 172.828 174.900 0.005 0.000 1.423 483 G CA -0.701 44.388 45.100 -0.019 0.000 1.055 483 G HN 0.658 nan 8.290 nan 0.000 0.536 484 P HA 0.218 nan 4.420 nan 0.000 0.276 484 P C -1.145 176.053 177.300 -0.171 0.000 1.253 484 P CA -0.154 62.927 63.100 -0.033 0.000 0.766 484 P CB 1.139 32.977 31.700 0.230 0.000 0.845 485 D N 3.119 123.303 120.400 -0.360 0.000 2.428 485 D HA 0.130 4.770 4.640 0.001 0.000 0.221 485 D C 0.886 176.966 176.300 -0.365 0.000 1.123 485 D CA -0.131 53.704 54.000 -0.275 0.000 0.869 485 D CB 0.292 40.967 40.800 -0.209 0.000 1.032 485 D HN 0.152 nan 8.370 nan 0.000 0.506 486 L N 2.960 124.072 121.223 -0.186 0.000 2.007 486 L HA -0.114 4.226 4.340 0.001 0.000 0.205 486 L C 2.431 179.271 176.870 -0.050 0.000 1.073 486 L CA 0.481 55.277 54.840 -0.073 0.000 0.744 486 L CB -0.549 41.536 42.059 0.043 0.000 0.898 486 L HN 0.307 nan 8.230 nan 0.000 0.435 487 V N -0.167 119.723 119.914 -0.040 0.000 2.428 487 V HA -0.351 3.770 4.120 0.001 0.000 0.255 487 V C 2.448 178.521 176.094 -0.035 0.000 1.080 487 V CA 2.189 64.473 62.300 -0.027 0.000 1.083 487 V CB -0.818 30.989 31.823 -0.026 0.000 0.665 487 V HN 0.454 nan 8.190 nan 0.000 0.461 488 R N -0.700 119.759 120.500 -0.069 0.000 2.344 488 R HA 0.311 4.651 4.340 0.001 0.000 0.209 488 R C 1.332 177.590 176.300 -0.072 0.000 0.886 488 R CA 0.690 56.753 56.100 -0.063 0.000 1.040 488 R CB 0.900 31.158 30.300 -0.071 0.000 1.114 488 R HN 0.586 nan 8.270 nan 0.000 0.547 489 G N 1.864 110.586 108.800 -0.129 0.000 2.248 489 G HA2 -0.167 3.793 3.960 0.001 0.000 0.252 489 G HA3 -0.167 3.793 3.960 0.001 0.000 0.252 489 G C -0.361 174.440 174.900 -0.166 0.000 1.085 489 G CA -0.152 44.899 45.100 -0.082 0.000 0.845 489 G HN 0.141 nan 8.290 nan 0.000 0.494 490 I N 0.022 120.318 120.570 -0.456 0.000 2.389 490 I HA 0.649 4.819 4.170 0.001 0.000 0.288 490 I C -0.284 175.485 176.117 -0.580 0.000 0.999 490 I CA -0.871 60.234 61.300 -0.325 0.000 1.129 490 I CB 1.146 39.034 38.000 -0.186 0.000 1.288 490 I HN 0.027 nan 8.210 nan 0.000 0.444 491 F N 5.778 125.734 119.950 0.010 0.000 2.576 491 F HA 0.543 5.071 4.527 0.000 0.000 0.313 491 F C -2.119 173.688 175.800 0.013 0.000 1.078 491 F CA -2.342 55.668 58.000 0.017 0.000 0.921 491 F CB 1.431 40.439 39.000 0.014 0.000 1.232 491 F HN 0.229 nan 8.300 nan 0.000 0.459 492 P HA 0.067 nan 4.420 nan 0.000 0.266 492 P C -0.272 177.086 177.300 0.098 0.000 1.193 492 P CA -0.088 63.082 63.100 0.117 0.000 0.770 492 P CB 0.306 32.079 31.700 0.121 0.000 0.836 493 T N -0.450 114.134 114.554 0.051 0.000 2.899 493 T HA 0.728 5.078 4.350 0.001 0.000 0.284 493 T C -0.258 174.460 174.700 0.030 0.000 1.004 493 T CA -0.659 61.456 62.100 0.026 0.000 1.043 493 T CB 1.125 69.980 68.868 -0.023 0.000 1.013 493 T HN 0.479 nan 8.240 nan 0.000 0.518 494 A N 0.966 123.800 122.820 0.023 0.000 2.587 494 A HA 0.753 5.073 4.320 0.001 0.000 0.293 494 A C -1.194 176.409 177.584 0.031 0.000 1.087 494 A CA -0.826 51.232 52.037 0.036 0.000 0.692 494 A CB 1.880 20.905 19.000 0.041 0.000 1.291 494 A HN 0.918 nan 8.150 nan 0.000 0.407 495 V N 1.812 121.757 119.914 0.052 0.000 2.760 495 V HA 0.503 4.623 4.120 0.001 0.000 0.309 495 V C -0.740 175.404 176.094 0.083 0.000 1.077 495 V CA -0.241 62.092 62.300 0.055 0.000 0.910 495 V CB 1.758 33.616 31.823 0.058 0.000 1.008 495 V HN 0.762 nan 8.190 nan 0.000 0.424 496 I N 5.045 125.661 120.570 0.077 0.000 2.562 496 I HA 0.600 4.771 4.170 0.001 0.000 0.301 496 I C -0.878 175.297 176.117 0.097 0.000 1.003 496 I CA -0.728 60.645 61.300 0.122 0.000 1.127 496 I CB 2.121 40.193 38.000 0.121 0.000 1.304 496 I HN 0.415 nan 8.210 nan 0.000 0.446 497 I N 4.125 124.774 120.570 0.131 0.000 2.478 497 I HA 0.385 4.555 4.170 0.001 0.000 0.287 497 I C -1.287 174.834 176.117 0.007 0.000 1.042 497 I CA -0.553 60.789 61.300 0.071 0.000 1.067 497 I CB 1.782 39.865 38.000 0.139 0.000 1.233 497 I HN 0.569 nan 8.210 nan 0.000 0.431 498 D N 4.581 124.881 120.400 -0.167 0.000 2.781 498 D HA 0.487 5.127 4.640 0.001 0.000 0.295 498 D C 0.869 176.671 176.300 -0.829 0.000 1.143 498 D CA -0.637 53.098 54.000 -0.442 0.000 1.076 498 D CB 0.999 41.726 40.800 -0.122 0.000 1.444 498 D HN 0.386 nan 8.370 nan 0.000 0.567 499 A N -0.296 122.000 122.820 -0.872 0.000 2.042 499 A HA -0.227 4.094 4.320 0.001 0.000 0.222 499 A C 1.467 179.007 177.584 -0.073 0.000 1.167 499 A CA 2.040 53.775 52.037 -0.503 0.000 0.649 499 A CB -0.844 18.073 19.000 -0.137 0.000 0.809 499 A HN 0.548 nan 8.150 nan 0.000 0.457 500 D N -1.279 119.065 120.400 -0.093 0.000 2.183 500 D HA 0.306 4.946 4.640 0.001 0.000 0.203 500 D C 1.189 177.426 176.300 -0.106 0.000 0.969 500 D CA 1.588 55.564 54.000 -0.041 0.000 0.842 500 D CB 0.169 40.939 40.800 -0.051 0.000 0.957 500 D HN 0.605 nan 8.370 nan 0.000 0.484 501 G N -0.934 107.742 108.800 -0.206 0.000 2.352 501 G HA2 0.418 4.378 3.960 0.001 0.000 0.283 501 G HA3 0.418 4.378 3.960 0.001 0.000 0.283 501 G C -1.724 173.010 174.900 -0.276 0.000 1.308 501 G CA -0.207 44.609 45.100 -0.473 0.000 0.892 501 G HN 0.253 nan 8.290 nan 0.000 0.504 502 A N -0.762 121.906 122.820 -0.255 0.000 2.288 502 A HA 0.863 5.184 4.320 0.001 0.000 0.320 502 A C -0.466 177.075 177.584 -0.071 0.000 1.217 502 A CA -0.538 51.439 52.037 -0.100 0.000 0.840 502 A CB 1.550 20.518 19.000 -0.052 0.000 1.179 502 A HN 1.735 nan 8.150 nan 0.000 0.504 503 V N 2.300 122.195 119.914 -0.032 0.000 2.841 503 V HA 0.280 4.400 4.120 0.001 0.000 0.310 503 V C -0.823 175.268 176.094 -0.004 0.000 1.090 503 V CA -1.054 61.231 62.300 -0.024 0.000 0.930 503 V CB 2.215 34.020 31.823 -0.030 0.000 1.014 503 V HN 0.918 nan 8.190 nan 0.000 0.425 504 D N 2.262 122.658 120.400 -0.005 0.000 2.450 504 D HA 0.141 4.782 4.640 0.001 0.000 0.247 504 D C -0.093 176.205 176.300 -0.004 0.000 1.162 504 D CA 0.227 54.225 54.000 -0.002 0.000 0.879 504 D CB 1.774 42.570 40.800 -0.007 0.000 1.163 504 D HN 0.236 nan 8.370 nan 0.000 0.472 505 V N 5.450 125.365 119.914 0.001 0.000 2.470 505 V HA 0.100 4.221 4.120 0.001 0.000 0.276 505 V C -1.837 174.250 176.094 -0.011 0.000 1.040 505 V CA -1.229 61.067 62.300 -0.007 0.000 1.008 505 V CB 0.591 32.413 31.823 -0.003 0.000 0.990 505 V HN 0.379 nan 8.190 nan 0.000 0.477 506 P HA 0.144 nan 4.420 nan 0.000 0.271 506 P C 0.898 178.179 177.300 -0.033 0.000 1.216 506 P CA -0.390 62.697 63.100 -0.021 0.000 0.771 506 P CB 0.510 32.195 31.700 -0.025 0.000 0.864 507 E N 0.984 121.172 120.200 -0.021 0.000 2.219 507 E HA -0.217 4.133 4.350 0.001 0.000 0.198 507 E C 1.057 177.580 176.600 -0.128 0.000 0.998 507 E CA 1.463 57.842 56.400 -0.035 0.000 0.818 507 E CB -0.689 29.035 29.700 0.040 0.000 0.741 507 E HN 0.295 nan 8.360 nan 0.000 0.477 508 S N 1.502 117.144 115.700 -0.097 0.000 2.377 508 S HA -0.277 4.194 4.470 0.001 0.000 0.224 508 S C 1.982 176.493 174.600 -0.149 0.000 1.042 508 S CA 1.733 59.862 58.200 -0.118 0.000 1.086 508 S CB -0.448 62.710 63.200 -0.071 0.000 0.995 508 S HN 0.325 nan 8.310 nan 0.000 0.428 509 R N 0.668 121.102 120.500 -0.111 0.000 2.189 509 R HA 0.104 4.445 4.340 0.001 0.000 0.218 509 R C 2.070 178.294 176.300 -0.128 0.000 1.074 509 R CA 0.742 56.779 56.100 -0.106 0.000 0.991 509 R CB -0.261 29.994 30.300 -0.075 0.000 0.883 509 R HN 0.454 nan 8.270 nan 0.000 0.457 510 I N -0.039 120.445 120.570 -0.144 0.000 2.235 510 I HA -0.153 4.018 4.170 0.001 0.000 0.241 510 I C 2.499 178.431 176.117 -0.309 0.000 1.085 510 I CA 1.061 62.271 61.300 -0.150 0.000 1.378 510 I CB -0.451 37.505 38.000 -0.074 0.000 1.076 510 I HN 0.184 nan 8.210 nan 0.000 0.415 511 A N 0.569 123.025 122.820 -0.607 0.000 1.917 511 A HA -0.305 4.015 4.320 0.001 0.000 0.219 511 A C 2.321 179.569 177.584 -0.559 0.000 1.182 511 A CA 2.247 53.563 52.037 -1.201 0.000 0.633 511 A CB -0.804 17.411 19.000 -1.308 0.000 0.819 511 A HN 0.543 nan 8.150 nan 0.000 0.448 512 E N -0.298 119.702 120.200 -0.332 0.000 2.038 512 E HA -0.204 4.146 4.350 0.001 0.000 0.195 512 E C 2.022 178.532 176.600 -0.150 0.000 1.000 512 E CA 1.315 57.601 56.400 -0.190 0.000 0.803 512 E CB -0.271 29.344 29.700 -0.142 0.000 0.750 512 E HN 0.589 nan 8.360 nan 0.000 0.448 513 L N 0.506 121.643 121.223 -0.143 0.000 2.043 513 L HA -0.249 4.092 4.340 0.001 0.000 0.212 513 L C 2.675 179.489 176.870 -0.093 0.000 1.075 513 L CA 1.342 56.121 54.840 -0.101 0.000 0.752 513 L CB -0.456 41.555 42.059 -0.079 0.000 0.891 513 L HN 0.289 nan 8.230 nan 0.000 0.432 514 A N -0.074 122.688 122.820 -0.097 0.000 1.873 514 A HA -0.265 4.055 4.320 0.001 0.000 0.218 514 A C 2.318 179.867 177.584 -0.057 0.000 1.193 514 A CA 1.907 53.929 52.037 -0.025 0.000 0.629 514 A CB -0.588 18.489 19.000 0.128 0.000 0.826 514 A HN 0.374 nan 8.150 nan 0.000 0.447 515 R N -0.682 119.787 120.500 -0.052 0.000 2.096 515 R HA -0.093 4.247 4.340 0.001 0.000 0.235 515 R C 2.522 178.779 176.300 -0.072 0.000 1.127 515 R CA 1.113 57.188 56.100 -0.040 0.000 0.968 515 R CB -0.622 29.660 30.300 -0.030 0.000 0.861 515 R HN 0.542 nan 8.270 nan 0.000 0.440 516 A N 2.110 124.882 122.820 -0.081 0.000 1.869 516 A HA -0.214 4.106 4.320 0.001 0.000 0.218 516 A C 2.123 179.644 177.584 -0.104 0.000 1.203 516 A CA 1.758 53.747 52.037 -0.079 0.000 0.638 516 A CB -0.557 18.399 19.000 -0.074 0.000 0.831 516 A HN 0.147 nan 8.150 nan 0.000 0.450 517 I N -0.144 120.337 120.570 -0.149 0.000 2.286 517 I HA -0.218 3.952 4.170 0.001 0.000 0.248 517 I C 2.431 178.357 176.117 -0.318 0.000 1.115 517 I CA 1.297 62.457 61.300 -0.233 0.000 1.392 517 I CB -1.500 36.310 38.000 -0.317 0.000 1.065 517 I HN 0.335 nan 8.210 nan 0.000 0.418 518 I N 0.994 121.379 120.570 -0.309 0.000 2.202 518 I HA -0.244 3.926 4.170 0.001 0.000 0.242 518 I C 2.546 178.601 176.117 -0.104 0.000 1.091 518 I CA 1.372 62.531 61.300 -0.234 0.000 1.368 518 I CB -0.416 37.521 38.000 -0.105 0.000 1.058 518 I HN 0.213 nan 8.210 nan 0.000 0.410 519 E N 0.859 121.013 120.200 -0.077 0.000 2.047 519 E HA -0.188 4.162 4.350 0.001 0.000 0.191 519 E C 2.335 178.910 176.600 -0.041 0.000 0.987 519 E CA 1.753 58.127 56.400 -0.043 0.000 0.799 519 E CB -0.133 29.546 29.700 -0.035 0.000 0.752 519 E HN 0.516 nan 8.360 nan 0.000 0.449 520 S N 0.990 116.657 115.700 -0.055 0.000 2.383 520 S HA -0.194 4.277 4.470 0.001 0.000 0.229 520 S C 1.955 176.537 174.600 -0.030 0.000 1.030 520 S CA 0.963 59.138 58.200 -0.042 0.000 1.002 520 S CB -0.237 62.934 63.200 -0.049 0.000 0.829 520 S HN 0.136 nan 8.310 nan 0.000 0.467 521 R N 0.926 121.401 120.500 -0.042 0.000 2.115 521 R HA 0.171 4.511 4.340 0.001 0.000 0.226 521 R C 1.717 178.023 176.300 0.011 0.000 1.100 521 R CA 0.666 56.762 56.100 -0.006 0.000 0.980 521 R CB -0.370 29.933 30.300 0.005 0.000 0.875 521 R HN 0.465 nan 8.270 nan 0.000 0.445 522 S N 0.000 115.700 115.700 0.001 0.000 2.498 522 S HA 0.000 4.470 4.470 0.001 0.000 0.327 522 S CA 0.000 58.207 58.200 0.011 0.000 1.107 522 S CB 0.000 63.204 63.200 0.007 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517