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 3mfe_1_V 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 RSGA 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 0.000 174.722 174.700 0.036 0.000 1.109 301 T CA 0.000 62.116 62.100 0.026 0.000 1.349 301 T CB 0.000 68.879 68.868 0.019 0.000 0.612 302 T N 3.767 118.346 114.554 0.040 0.000 2.881 302 T HA 0.734 5.103 4.350 0.032 0.000 0.290 302 T C -0.685 174.045 174.700 0.051 0.000 1.000 302 T CA -0.568 61.562 62.100 0.051 0.000 0.978 302 T CB 1.022 69.930 68.868 0.067 0.000 0.997 302 T HN 0.478 nan 8.240 nan 0.000 0.443 303 I N 3.188 123.790 120.570 0.054 0.000 2.478 303 I HA 0.532 4.721 4.170 0.032 0.000 0.287 303 I C -0.220 175.941 176.117 0.073 0.000 1.042 303 I CA -1.199 60.136 61.300 0.060 0.000 1.067 303 I CB 1.909 39.942 38.000 0.056 0.000 1.233 303 I HN 0.432 nan 8.210 nan 0.000 0.431 304 V N 2.894 122.856 119.914 0.080 0.000 2.881 304 V HA 1.026 5.165 4.120 0.032 0.000 0.316 304 V C -0.285 175.872 176.094 0.106 0.000 1.070 304 V CA -0.519 61.837 62.300 0.093 0.000 0.976 304 V CB 1.734 33.610 31.823 0.088 0.000 1.038 304 V HN 0.817 nan 8.190 nan 0.000 0.446 305 A N 4.184 127.077 122.820 0.122 0.000 2.459 305 A HA 0.910 5.250 4.320 0.032 0.000 0.296 305 A C -1.110 176.564 177.584 0.151 0.000 1.039 305 A CA -0.547 51.571 52.037 0.135 0.000 0.698 305 A CB 1.568 20.646 19.000 0.130 0.000 1.261 305 A HN 2.148 nan 8.150 nan 0.000 0.405 306 L N -0.988 120.343 121.223 0.181 0.000 2.434 306 L HA 0.802 5.161 4.340 0.032 0.000 0.260 306 L C -0.725 176.307 176.870 0.269 0.000 0.983 306 L CA -0.794 54.175 54.840 0.216 0.000 0.820 306 L CB 1.663 43.878 42.059 0.260 0.000 1.361 306 L HN 0.472 nan 8.230 nan 0.000 0.410 307 K N 1.766 122.330 120.400 0.273 0.000 2.172 307 K HA 0.598 4.937 4.320 0.032 0.000 0.276 307 K C -1.326 175.489 176.600 0.359 0.000 1.013 307 K CA -0.468 55.955 56.287 0.226 0.000 0.913 307 K CB 1.207 33.789 32.500 0.138 0.000 1.055 307 K HN 0.708 nan 8.250 nan 0.000 0.461 308 Y N -0.280 120.125 120.300 0.175 0.000 2.633 308 Y HA 0.577 5.146 4.550 0.033 0.000 0.339 308 Y C -2.873 173.079 175.900 0.088 0.000 1.045 308 Y CA -3.735 54.433 58.100 0.113 0.000 1.098 308 Y CB 0.384 38.897 38.460 0.087 0.000 1.296 308 Y HN 0.375 nan 8.280 nan 0.000 0.494 309 P HA 0.240 nan 4.420 nan 0.000 0.269 309 P C 0.517 177.875 177.300 0.097 0.000 1.252 309 P CA 1.891 65.061 63.100 0.116 0.000 0.780 309 P CB 0.595 32.373 31.700 0.129 0.000 0.829 310 G N 2.253 111.029 108.800 -0.041 0.000 2.179 310 G HA2 0.030 4.009 3.960 0.032 0.000 0.220 310 G HA3 0.030 4.009 3.960 0.032 0.000 0.220 310 G C 0.338 175.135 174.900 -0.173 0.000 0.990 310 G CA -0.299 44.800 45.100 -0.001 0.000 0.646 310 G HN 0.921 nan 8.290 nan 0.000 0.517 311 G N -2.132 106.249 108.800 -0.699 0.000 2.435 311 G HA2 0.663 4.642 3.960 0.032 0.000 0.296 311 G HA3 0.663 4.642 3.960 0.032 0.000 0.296 311 G C -1.573 172.910 174.900 -0.695 0.000 1.240 311 G CA 0.447 45.142 45.100 -0.675 0.000 0.872 311 G HN 1.551 nan 8.290 nan 0.000 0.480 312 V N -1.033 118.725 119.914 -0.260 0.000 3.012 312 V HA 0.789 4.928 4.120 0.032 0.000 0.307 312 V C -1.317 174.953 176.094 0.294 0.000 1.166 312 V CA -0.597 61.745 62.300 0.070 0.000 0.974 312 V CB 1.892 33.768 31.823 0.088 0.000 1.040 312 V HN 1.449 nan 8.190 nan 0.000 0.428 313 V N 7.309 127.411 119.914 0.314 0.000 2.656 313 V HA 0.745 4.884 4.120 0.032 0.000 0.307 313 V C -0.705 175.497 176.094 0.179 0.000 1.051 313 V CA -0.501 61.949 62.300 0.250 0.000 0.893 313 V CB 1.836 33.798 31.823 0.232 0.000 0.999 313 V HN 0.995 nan 8.190 nan 0.000 0.426 314 M N 6.266 125.951 119.600 0.141 0.000 2.326 314 M HA 0.875 5.374 4.480 0.032 0.000 0.306 314 M C -0.933 175.418 176.300 0.086 0.000 1.054 314 M CA -0.394 54.975 55.300 0.117 0.000 0.922 314 M CB 1.800 34.471 32.600 0.119 0.000 1.632 314 M HN 0.891 nan 8.290 nan 0.000 0.436 315 A N 2.979 125.846 122.820 0.079 0.000 2.475 315 A HA 0.974 5.313 4.320 0.032 0.000 0.301 315 A C -0.853 176.763 177.584 0.054 0.000 1.059 315 A CA -0.502 51.571 52.037 0.060 0.000 0.710 315 A CB 1.900 20.939 19.000 0.065 0.000 1.288 315 A HN 0.939 nan 8.150 nan 0.000 0.408 316 G N 0.682 109.504 108.800 0.037 0.000 2.659 316 G HA2 0.574 4.554 3.960 0.032 0.000 0.296 316 G HA3 0.574 4.554 3.960 0.032 0.000 0.296 316 G C -1.060 173.860 174.900 0.033 0.000 1.369 316 G CA -0.286 44.834 45.100 0.033 0.000 0.937 316 G HN 0.896 nan 8.290 nan 0.000 0.485 317 D N -0.328 120.093 120.400 0.035 0.000 2.398 317 D HA 0.197 4.856 4.640 0.032 0.000 0.247 317 D C 0.184 176.495 176.300 0.018 0.000 1.227 317 D CA -0.533 53.486 54.000 0.031 0.000 0.980 317 D CB 1.403 42.221 40.800 0.029 0.000 1.106 317 D HN 0.242 nan 8.370 nan 0.000 0.493 318 R N -0.181 120.325 120.500 0.011 0.000 2.397 318 R HA 0.121 4.480 4.340 0.032 0.000 0.241 318 R C 0.797 177.098 176.300 0.001 0.000 0.914 318 R CA -0.392 55.710 56.100 0.004 0.000 1.071 318 R CB -0.208 30.090 30.300 -0.003 0.000 1.116 318 R HN 0.485 nan 8.270 nan 0.000 0.524 319 R N 1.120 121.620 120.500 -0.000 0.000 2.539 319 R HA 0.208 4.568 4.340 0.032 0.000 0.275 319 R C -0.593 175.710 176.300 0.004 0.000 1.077 319 R CA 0.188 56.286 56.100 -0.003 0.000 1.097 319 R CB 0.828 31.122 30.300 -0.009 0.000 1.018 319 R HN -0.077 nan 8.270 nan 0.000 0.483 320 S N 1.698 117.400 115.700 0.003 0.000 2.538 320 S HA 0.526 5.016 4.470 0.032 0.000 0.288 320 S C -1.258 173.343 174.600 0.002 0.000 1.108 320 S CA -0.553 57.651 58.200 0.006 0.000 0.971 320 S CB 1.568 64.775 63.200 0.010 0.000 1.041 320 S HN 0.744 nan 8.310 nan 0.000 0.483 321 T N 1.712 116.268 114.554 0.003 0.000 2.906 321 T HA 0.641 5.010 4.350 0.032 0.000 0.295 321 T C -1.048 173.654 174.700 0.002 0.000 1.061 321 T CA -0.791 61.310 62.100 0.001 0.000 1.000 321 T CB 1.720 70.588 68.868 0.000 0.000 1.103 321 T HN 0.497 nan 8.240 nan 0.000 0.486 322 Q N 0.872 120.673 119.800 0.001 0.000 2.401 322 Q HA 0.555 4.915 4.340 0.032 0.000 0.260 322 Q C 0.807 176.807 176.000 0.001 0.000 1.034 322 Q CA 0.803 56.607 55.803 0.001 0.000 0.737 322 Q CB 0.689 29.428 28.738 0.001 0.000 1.227 322 Q HN 1.362 nan 8.270 nan 0.000 0.488 323 G N 3.050 111.851 108.800 0.001 0.000 2.556 323 G HA2 -0.409 3.570 3.960 0.032 0.000 0.283 323 G HA3 -0.409 3.570 3.960 0.032 0.000 0.283 323 G C 0.694 175.594 174.900 0.000 0.000 1.177 323 G CA 0.304 45.405 45.100 0.001 0.000 0.978 323 G HN 0.617 nan 8.290 nan 0.000 0.554 324 N N 0.444 119.143 118.700 -0.001 0.000 2.270 324 N HA 0.026 4.786 4.740 0.032 0.000 0.181 324 N C 1.538 177.045 175.510 -0.006 0.000 1.016 324 N CA 0.940 53.988 53.050 -0.004 0.000 0.870 324 N CB -0.217 38.267 38.487 -0.005 0.000 0.979 324 N HN 0.580 nan 8.380 nan 0.000 0.431 325 M N 1.048 120.645 119.600 -0.005 0.000 2.249 325 M HA 0.080 4.579 4.480 0.032 0.000 0.340 325 M C 0.108 176.404 176.300 -0.006 0.000 1.166 325 M CA 0.345 55.642 55.300 -0.005 0.000 1.115 325 M CB 0.883 33.481 32.600 -0.004 0.000 1.606 325 M HN -0.105 nan 8.290 nan 0.000 0.448 326 I N 2.453 123.018 120.570 -0.008 0.000 2.308 326 I HA 0.019 4.208 4.170 0.032 0.000 0.293 326 I C 1.098 177.212 176.117 -0.006 0.000 1.078 326 I CA -0.034 61.261 61.300 -0.009 0.000 1.292 326 I CB 0.910 38.902 38.000 -0.014 0.000 1.423 326 I HN 0.839 nan 8.210 nan 0.000 0.493 327 S N 3.728 119.426 115.700 -0.003 0.000 2.478 327 S HA 0.228 4.718 4.470 0.032 0.000 0.222 327 S C 0.761 175.362 174.600 0.001 0.000 1.008 327 S CA 0.081 58.282 58.200 0.000 0.000 0.928 327 S CB 0.361 63.563 63.200 0.003 0.000 0.781 327 S HN 0.675 nan 8.310 nan 0.000 0.518 328 G N -0.152 108.648 108.800 0.000 0.000 2.733 328 G HA2 0.598 4.578 3.960 0.032 0.000 0.297 328 G HA3 0.598 4.578 3.960 0.032 0.000 0.297 328 G C -0.368 174.529 174.900 -0.004 0.000 1.422 328 G CA -0.966 44.135 45.100 0.001 0.000 0.942 328 G HN 0.109 nan 8.290 nan 0.000 0.510 329 R N -0.216 120.279 120.500 -0.008 0.000 2.509 329 R HA 0.175 4.534 4.340 0.032 0.000 0.297 329 R C -0.050 176.241 176.300 -0.016 0.000 0.951 329 R CA 0.245 56.334 56.100 -0.018 0.000 1.103 329 R CB 0.915 31.198 30.300 -0.028 0.000 1.283 329 R HN 0.564 nan 8.270 nan 0.000 0.534 330 D N -0.365 120.034 120.400 -0.002 0.000 2.673 330 D HA 0.051 4.710 4.640 0.032 0.000 0.278 330 D C -0.025 176.287 176.300 0.020 0.000 1.393 330 D CA -0.283 53.720 54.000 0.006 0.000 0.805 330 D CB -0.001 40.805 40.800 0.010 0.000 1.110 330 D HN -0.241 nan 8.370 nan 0.000 0.476 331 V N 1.063 120.990 119.914 0.021 0.000 2.637 331 V HA 0.198 4.337 4.120 0.032 0.000 0.296 331 V C 0.746 176.857 176.094 0.029 0.000 1.046 331 V CA -0.161 62.161 62.300 0.037 0.000 1.066 331 V CB 0.511 32.355 31.823 0.036 0.000 0.968 331 V HN 0.066 nan 8.190 nan 0.000 0.483 332 R N 3.916 124.444 120.500 0.046 0.000 2.295 332 R HA 0.457 4.816 4.340 0.032 0.000 0.324 332 R C 0.086 176.372 176.300 -0.024 0.000 0.968 332 R CA -0.555 55.521 56.100 -0.039 0.000 0.837 332 R CB 1.472 31.720 30.300 -0.087 0.000 1.133 332 R HN 0.649 nan 8.270 nan 0.000 0.450 333 K N 0.905 121.255 120.400 -0.084 0.000 2.402 333 K HA 0.179 4.518 4.320 0.032 0.000 0.203 333 K C -0.168 176.409 176.600 -0.038 0.000 1.077 333 K CA 0.047 56.342 56.287 0.012 0.000 1.051 333 K CB 1.297 33.817 32.500 0.033 0.000 0.907 333 K HN 0.166 nan 8.250 nan 0.000 0.554 334 V N 2.032 121.792 119.914 -0.257 0.000 2.384 334 V HA 0.358 4.497 4.120 0.032 0.000 0.287 334 V C -1.249 174.607 176.094 -0.397 0.000 1.020 334 V CA -0.754 61.444 62.300 -0.171 0.000 0.850 334 V CB 0.598 32.369 31.823 -0.086 0.000 0.987 334 V HN 0.062 nan 8.190 nan 0.000 0.436 335 Y N 3.595 123.947 120.300 0.087 0.000 2.477 335 Y HA 0.573 5.144 4.550 0.034 0.000 0.347 335 Y C 0.150 176.106 175.900 0.094 0.000 0.981 335 Y CA -0.877 57.273 58.100 0.084 0.000 1.033 335 Y CB 1.923 40.435 38.460 0.086 0.000 1.245 335 Y HN 0.461 nan 8.280 nan 0.000 0.455 336 I N 2.562 123.272 120.570 0.233 0.000 2.452 336 I HA 0.038 4.227 4.170 0.032 0.000 0.287 336 I C 0.978 177.190 176.117 0.159 0.000 1.079 336 I CA 0.361 61.757 61.300 0.159 0.000 1.387 336 I CB 1.008 39.066 38.000 0.097 0.000 1.404 336 I HN 0.861 nan 8.210 nan 0.000 0.522 337 T N 0.294 114.940 114.554 0.152 0.000 3.037 337 T HA 0.141 4.510 4.350 0.032 0.000 0.251 337 T C 0.115 174.821 174.700 0.009 0.000 1.079 337 T CA 0.049 62.213 62.100 0.106 0.000 1.067 337 T CB -0.018 68.972 68.868 0.203 0.000 0.948 337 T HN 0.733 nan 8.240 nan 0.000 0.496 338 D N -0.656 119.761 120.400 0.029 0.000 2.865 338 D HA 0.151 4.811 4.640 0.032 0.000 0.343 338 D C -0.431 175.866 176.300 -0.005 0.000 1.372 338 D CA -0.586 53.419 54.000 0.007 0.000 0.862 338 D CB 0.105 40.904 40.800 -0.001 0.000 1.425 338 D HN -0.230 nan 8.370 nan 0.000 0.501 339 D N -1.251 119.125 120.400 -0.040 0.000 2.221 339 D HA -0.097 4.563 4.640 0.032 0.000 0.204 339 D C 0.332 176.336 176.300 -0.493 0.000 0.982 339 D CA 1.417 55.271 54.000 -0.244 0.000 0.857 339 D CB 0.034 40.675 40.800 -0.265 0.000 0.934 339 D HN 0.358 nan 8.370 nan 0.000 0.475 340 Y N -0.797 119.552 120.300 0.081 0.000 2.675 340 Y HA 0.170 4.738 4.550 0.030 0.000 0.248 340 Y C 0.419 176.428 175.900 0.182 0.000 1.161 340 Y CA -0.356 57.820 58.100 0.126 0.000 1.203 340 Y CB 0.704 39.252 38.460 0.146 0.000 1.262 340 Y HN -0.199 nan 8.280 nan 0.000 0.544 341 T N -1.736 112.964 114.554 0.243 0.000 2.883 341 T HA 0.922 5.291 4.350 0.032 0.000 0.301 341 T C -0.788 174.040 174.700 0.213 0.000 1.158 341 T CA -0.886 61.376 62.100 0.270 0.000 1.007 341 T CB 2.292 71.335 68.868 0.292 0.000 1.186 341 T HN 0.064 nan 8.240 nan 0.000 0.499 342 A N 1.409 124.371 122.820 0.236 0.000 2.520 342 A HA 0.862 5.201 4.320 0.032 0.000 0.298 342 A C -0.290 177.429 177.584 0.225 0.000 1.051 342 A CA -0.954 51.209 52.037 0.210 0.000 0.690 342 A CB 1.522 20.621 19.000 0.164 0.000 1.281 342 A HN 1.309 nan 8.150 nan 0.000 0.402 343 T N -0.254 114.436 114.554 0.228 0.000 2.863 343 T HA 0.771 5.141 4.350 0.032 0.000 0.285 343 T C 0.006 174.811 174.700 0.175 0.000 1.009 343 T CA -0.219 61.997 62.100 0.194 0.000 0.989 343 T CB 1.907 70.888 68.868 0.189 0.000 1.004 343 T HN 1.489 nan 8.240 nan 0.000 0.455 344 G N 1.661 110.539 108.800 0.128 0.000 2.544 344 G HA2 0.644 4.623 3.960 0.032 0.000 0.313 344 G HA3 0.644 4.623 3.960 0.032 0.000 0.313 344 G C -1.081 173.856 174.900 0.063 0.000 1.316 344 G CA -0.789 44.370 45.100 0.098 0.000 0.944 344 G HN 0.711 nan 8.290 nan 0.000 0.489 345 I N 1.532 122.131 120.570 0.049 0.000 2.433 345 I HA 0.624 4.813 4.170 0.032 0.000 0.292 345 I C 0.411 176.514 176.117 -0.022 0.000 1.001 345 I CA -0.739 60.540 61.300 -0.034 0.000 1.119 345 I CB 2.305 40.241 38.000 -0.107 0.000 1.289 345 I HN 0.565 nan 8.210 nan 0.000 0.438 346 A N 4.422 127.216 122.820 -0.044 0.000 2.318 346 A HA 0.923 5.262 4.320 0.032 0.000 0.324 346 A C 0.219 177.778 177.584 -0.042 0.000 1.170 346 A CA 0.003 52.026 52.037 -0.023 0.000 0.810 346 A CB 0.667 19.663 19.000 -0.005 0.000 1.198 346 A HN 1.320 nan 8.150 nan 0.000 0.484 347 G N 0.874 109.660 108.800 -0.023 0.000 2.690 347 G HA2 0.300 4.279 3.960 0.032 0.000 0.686 347 G HA3 0.300 4.279 3.960 0.032 0.000 0.686 347 G C 0.172 175.055 174.900 -0.029 0.000 1.277 347 G CA 0.100 45.185 45.100 -0.025 0.000 0.799 347 G HN 2.220 nan 8.290 nan 0.000 0.613 348 T N -0.771 113.773 114.554 -0.017 0.000 3.626 348 T HA -0.009 4.360 4.350 0.032 0.000 0.393 348 T C 1.988 176.689 174.700 0.001 0.000 0.765 348 T CA 1.923 64.016 62.100 -0.011 0.000 2.006 348 T CB -1.536 67.319 68.868 -0.023 0.000 1.739 348 T HN 2.369 nan 8.240 nan 0.000 0.720 349 A N 0.635 123.462 122.820 0.011 0.000 1.940 349 A HA 0.121 4.460 4.320 0.032 0.000 0.219 349 A C 2.586 180.197 177.584 0.044 0.000 1.176 349 A CA 2.193 54.247 52.037 0.028 0.000 0.631 349 A CB -0.829 18.187 19.000 0.026 0.000 0.814 349 A HN 1.183 nan 8.150 nan 0.000 0.446 350 A N -0.046 122.796 122.820 0.035 0.000 1.933 350 A HA -0.027 4.313 4.320 0.032 0.000 0.218 350 A C 2.203 179.815 177.584 0.046 0.000 1.175 350 A CA 2.018 54.080 52.037 0.041 0.000 0.628 350 A CB -1.190 17.827 19.000 0.028 0.000 0.814 350 A HN 1.186 nan 8.150 nan 0.000 0.444 351 V N -2.795 117.143 119.914 0.040 0.000 3.141 351 V HA 0.124 4.263 4.120 0.032 0.000 0.265 351 V C 2.288 178.428 176.094 0.075 0.000 1.126 351 V CA 1.267 63.598 62.300 0.051 0.000 1.141 351 V CB -1.404 30.447 31.823 0.045 0.000 0.743 351 V HN 0.491 nan 8.190 nan 0.000 0.492 352 A N 0.554 123.423 122.820 0.082 0.000 1.908 352 A HA -0.138 4.202 4.320 0.032 0.000 0.218 352 A C 2.443 180.106 177.584 0.132 0.000 1.181 352 A CA 2.141 54.256 52.037 0.131 0.000 0.627 352 A CB -0.871 18.233 19.000 0.174 0.000 0.818 352 A HN 0.575 nan 8.150 nan 0.000 0.445 353 V N -0.329 119.614 119.914 0.048 0.000 2.407 353 V HA -0.215 3.924 4.120 0.032 0.000 0.248 353 V C 2.421 178.411 176.094 -0.173 0.000 1.055 353 V CA 2.849 64.998 62.300 -0.252 0.000 1.049 353 V CB -0.386 31.330 31.823 -0.179 0.000 0.662 353 V HN 0.660 nan 8.190 nan 0.000 0.455 354 E N -0.541 119.641 120.200 -0.030 0.000 2.072 354 E HA -0.168 4.201 4.350 0.032 0.000 0.191 354 E C 1.820 178.444 176.600 0.039 0.000 0.985 354 E CA 1.536 57.935 56.400 -0.002 0.000 0.801 354 E CB -0.420 29.298 29.700 0.029 0.000 0.750 354 E HN 0.667 nan 8.360 nan 0.000 0.452 355 F N 0.354 120.273 119.950 -0.050 0.000 2.146 355 F HA -0.117 4.434 4.527 0.041 0.000 0.298 355 F C 2.072 177.865 175.800 -0.011 0.000 1.096 355 F CA 1.408 59.385 58.000 -0.038 0.000 1.275 355 F CB -0.416 38.556 39.000 -0.047 0.000 1.008 355 F HN 0.085 nan 8.300 nan 0.000 0.480 356 A N -0.042 122.881 122.820 0.170 0.000 1.902 356 A HA -0.220 4.119 4.320 0.032 0.000 0.217 356 A C 2.308 179.903 177.584 0.018 0.000 1.181 356 A CA 1.774 53.884 52.037 0.120 0.000 0.623 356 A CB -0.790 18.254 19.000 0.073 0.000 0.818 356 A HN 0.410 nan 8.150 nan 0.000 0.443 357 R N -1.062 119.394 120.500 -0.072 0.000 2.081 357 R HA -0.106 4.253 4.340 0.032 0.000 0.235 357 R C 2.038 178.296 176.300 -0.070 0.000 1.131 357 R CA 1.586 57.635 56.100 -0.086 0.000 0.960 357 R CB -0.336 29.901 30.300 -0.105 0.000 0.856 357 R HN 0.453 nan 8.270 nan 0.000 0.436 358 L N -0.172 120.997 121.223 -0.091 0.000 2.109 358 L HA -0.137 4.222 4.340 0.032 0.000 0.207 358 L C 1.908 178.728 176.870 -0.085 0.000 1.086 358 L CA 1.652 56.422 54.840 -0.116 0.000 0.760 358 L CB -0.757 41.192 42.059 -0.184 0.000 0.910 358 L HN 0.193 nan 8.230 nan 0.000 0.437 359 Y N 0.270 120.437 120.300 -0.221 0.000 2.242 359 Y HA -0.124 4.441 4.550 0.025 0.000 0.291 359 Y C 2.367 178.214 175.900 -0.089 0.000 1.137 359 Y CA 1.404 59.397 58.100 -0.178 0.000 1.181 359 Y CB -0.622 37.731 38.460 -0.178 0.000 0.989 359 Y HN 0.240 nan 8.280 nan 0.000 0.527 360 A N -0.776 121.978 122.820 -0.111 0.000 1.902 360 A HA -0.132 4.207 4.320 0.032 0.000 0.217 360 A C 2.368 179.878 177.584 -0.125 0.000 1.181 360 A CA 1.930 53.879 52.037 -0.146 0.000 0.623 360 A CB -1.273 17.698 19.000 -0.047 0.000 0.818 360 A HN 0.307 nan 8.150 nan 0.000 0.443 361 V N -0.095 119.766 119.914 -0.090 0.000 2.343 361 V HA -0.244 3.896 4.120 0.032 0.000 0.247 361 V C 2.492 178.562 176.094 -0.040 0.000 1.051 361 V CA 2.208 64.472 62.300 -0.061 0.000 1.036 361 V CB -0.632 31.146 31.823 -0.074 0.000 0.654 361 V HN 0.673 nan 8.190 nan 0.000 0.451 362 E N -0.389 119.764 120.200 -0.078 0.000 2.077 362 E HA -0.218 4.151 4.350 0.032 0.000 0.193 362 E C 2.191 178.779 176.600 -0.019 0.000 0.989 362 E CA 1.129 57.510 56.400 -0.032 0.000 0.800 362 E CB -0.022 29.643 29.700 -0.058 0.000 0.746 362 E HN 0.337 nan 8.360 nan 0.000 0.452 363 L N 1.176 122.299 121.223 -0.167 0.000 2.017 363 L HA -0.169 4.190 4.340 0.032 0.000 0.208 363 L C 2.307 179.176 176.870 -0.003 0.000 1.073 363 L CA 1.761 56.511 54.840 -0.151 0.000 0.745 363 L CB -0.751 41.124 42.059 -0.306 0.000 0.894 363 L HN 0.162 nan 8.230 nan 0.000 0.432 364 E N -1.706 118.491 120.200 -0.004 0.000 2.106 364 E HA -0.279 4.090 4.350 0.032 0.000 0.192 364 E C 2.211 178.860 176.600 0.082 0.000 0.984 364 E CA 0.909 57.330 56.400 0.036 0.000 0.806 364 E CB -0.007 29.702 29.700 0.016 0.000 0.750 364 E HN 0.557 nan 8.360 nan 0.000 0.458 365 H N -0.806 118.266 119.070 0.002 0.000 2.353 365 H HA -0.189 4.375 4.556 0.013 0.000 0.300 365 H C 1.732 177.077 175.328 0.028 0.000 1.090 365 H CA 2.125 58.176 56.048 0.006 0.000 1.327 365 H CB -0.383 29.380 29.762 0.001 0.000 1.383 365 H HN 0.302 nan 8.280 nan 0.000 0.508 366 Y N 0.974 121.235 120.300 -0.065 0.000 2.200 366 Y HA -0.161 4.396 4.550 0.012 0.000 0.290 366 Y C 2.686 178.527 175.900 -0.099 0.000 1.137 366 Y CA 2.023 60.057 58.100 -0.110 0.000 1.163 366 Y CB -0.126 38.303 38.460 -0.051 0.000 0.988 366 Y HN 0.407 nan 8.280 nan 0.000 0.518 367 E N 0.147 120.413 120.200 0.110 0.000 2.077 367 E HA -0.230 4.139 4.350 0.032 0.000 0.193 367 E C 2.025 178.591 176.600 -0.057 0.000 0.989 367 E CA 1.413 57.849 56.400 0.060 0.000 0.800 367 E CB -0.041 29.710 29.700 0.086 0.000 0.746 367 E HN 0.474 nan 8.360 nan 0.000 0.452 368 K N 0.176 120.529 120.400 -0.078 0.000 2.057 368 K HA -0.082 4.257 4.320 0.032 0.000 0.206 368 K C 2.319 178.820 176.600 -0.165 0.000 1.050 368 K CA 0.941 57.170 56.287 -0.096 0.000 0.935 368 K CB -0.060 32.400 32.500 -0.065 0.000 0.715 368 K HN 0.199 nan 8.250 nan 0.000 0.439 369 L N 0.950 122.007 121.223 -0.277 0.000 2.027 369 L HA -0.170 4.189 4.340 0.032 0.000 0.206 369 L C 1.970 178.662 176.870 -0.297 0.000 1.074 369 L CA 1.158 55.809 54.840 -0.314 0.000 0.745 369 L CB -0.102 41.687 42.059 -0.449 0.000 0.898 369 L HN 0.171 nan 8.230 nan 0.000 0.433 370 E N -0.735 119.225 120.200 -0.401 0.000 2.472 370 E HA 0.080 4.450 4.350 0.032 0.000 0.196 370 E C 1.516 178.008 176.600 -0.180 0.000 1.033 370 E CA 0.770 56.959 56.400 -0.351 0.000 0.886 370 E CB 0.623 29.948 29.700 -0.625 0.000 0.944 370 E HN 0.466 nan 8.360 nan 0.000 0.492 371 G N 1.105 109.825 108.800 -0.134 0.000 2.179 371 G HA2 -0.289 3.691 3.960 0.032 0.000 0.260 371 G HA3 -0.289 3.691 3.960 0.032 0.000 0.260 371 G C 0.455 175.350 174.900 -0.007 0.000 0.977 371 G CA 0.624 45.689 45.100 -0.057 0.000 0.641 371 G HN 0.302 nan 8.290 nan 0.000 0.533 372 V N -3.727 116.196 119.914 0.015 0.000 3.049 372 V HA 0.879 5.018 4.120 0.032 0.000 0.309 372 V C -2.683 173.513 176.094 0.170 0.000 1.148 372 V CA -2.647 59.708 62.300 0.092 0.000 0.990 372 V CB 2.048 33.937 31.823 0.110 0.000 1.039 372 V HN 0.044 nan 8.190 nan 0.000 0.430 373 P HA 0.343 nan 4.420 nan 0.000 0.272 373 P C -0.513 176.897 177.300 0.182 0.000 1.223 373 P CA -0.338 62.865 63.100 0.173 0.000 0.784 373 P CB 0.493 32.267 31.700 0.124 0.000 0.923 374 L N 2.111 123.377 121.223 0.071 0.000 2.473 374 L HA 0.190 4.550 4.340 0.032 0.000 0.268 374 L C 0.788 177.649 176.870 -0.015 0.000 1.215 374 L CA 0.623 55.386 54.840 -0.128 0.000 0.823 374 L CB -0.272 41.571 42.059 -0.360 0.000 1.099 374 L HN 0.504 nan 8.230 nan 0.000 0.483 375 T N 0.099 114.646 114.554 -0.012 0.000 2.813 375 T HA 0.050 4.419 4.350 0.032 0.000 0.297 375 T C 1.072 175.798 174.700 0.043 0.000 1.036 375 T CA -0.108 62.039 62.100 0.078 0.000 1.044 375 T CB 0.097 69.008 68.868 0.072 0.000 0.993 375 T HN 0.451 nan 8.240 nan 0.000 0.535 376 F N 1.394 121.327 119.950 -0.028 0.000 2.171 376 F HA 0.027 4.577 4.527 0.039 0.000 0.300 376 F C 2.551 178.303 175.800 -0.081 0.000 1.090 376 F CA 1.570 59.543 58.000 -0.044 0.000 1.293 376 F CB -0.899 38.072 39.000 -0.048 0.000 1.013 376 F HN 0.744 nan 8.300 nan 0.000 0.486 377 A N 0.084 122.889 122.820 -0.025 0.000 1.933 377 A HA -0.053 4.286 4.320 0.032 0.000 0.218 377 A C 2.498 179.928 177.584 -0.257 0.000 1.175 377 A CA 1.617 53.549 52.037 -0.175 0.000 0.628 377 A CB -1.756 17.197 19.000 -0.078 0.000 0.814 377 A HN 0.484 nan 8.150 nan 0.000 0.444 378 G N -0.260 108.427 108.800 -0.189 0.000 2.418 378 G HA2 -0.226 3.754 3.960 0.032 0.000 0.217 378 G HA3 -0.226 3.754 3.960 0.032 0.000 0.217 378 G C 1.661 176.416 174.900 -0.241 0.000 1.158 378 G CA 1.081 46.052 45.100 -0.215 0.000 0.771 378 G HN 0.578 nan 8.290 nan 0.000 0.545 379 K N -0.105 120.136 120.400 -0.266 0.000 2.063 379 K HA 0.013 4.352 4.320 0.032 0.000 0.208 379 K C 2.400 178.890 176.600 -0.183 0.000 1.048 379 K CA 0.987 57.141 56.287 -0.223 0.000 0.928 379 K CB -0.232 32.094 32.500 -0.289 0.000 0.713 379 K HN 0.329 nan 8.250 nan 0.000 0.442 380 I N 1.107 121.444 120.570 -0.389 0.000 2.252 380 I HA -0.277 3.912 4.170 0.032 0.000 0.245 380 I C 2.200 178.148 176.117 -0.282 0.000 1.102 380 I CA 1.042 62.128 61.300 -0.357 0.000 1.385 380 I CB -0.290 37.312 38.000 -0.664 0.000 1.064 380 I HN 0.203 nan 8.210 nan 0.000 0.414 381 N N 0.834 119.343 118.700 -0.319 0.000 2.166 381 N HA -0.166 4.594 4.740 0.032 0.000 0.186 381 N C 1.967 177.431 175.510 -0.077 0.000 1.019 381 N CA 1.252 54.182 53.050 -0.199 0.000 0.856 381 N CB 0.052 38.444 38.487 -0.159 0.000 0.993 381 N HN 0.060 nan 8.380 nan 0.000 0.426 382 R N -0.035 120.428 120.500 -0.062 0.000 2.081 382 R HA -0.068 4.292 4.340 0.032 0.000 0.235 382 R C 1.872 178.173 176.300 0.002 0.000 1.131 382 R CA 0.594 56.693 56.100 -0.002 0.000 0.960 382 R CB -1.063 29.255 30.300 0.031 0.000 0.856 382 R HN 0.310 nan 8.270 nan 0.000 0.436 383 L N 0.785 121.981 121.223 -0.045 0.000 2.156 383 L HA 0.029 4.388 4.340 0.032 0.000 0.208 383 L C 2.159 178.833 176.870 -0.327 0.000 1.095 383 L CA 1.652 56.277 54.840 -0.359 0.000 0.770 383 L CB -0.676 40.965 42.059 -0.696 0.000 0.914 383 L HN 0.108 nan 8.230 nan 0.000 0.439 384 A N -0.430 122.362 122.820 -0.047 0.000 1.930 384 A HA -0.145 4.194 4.320 0.032 0.000 0.217 384 A C 2.246 179.888 177.584 0.097 0.000 1.175 384 A CA 1.917 54.069 52.037 0.192 0.000 0.627 384 A CB -0.729 18.506 19.000 0.391 0.000 0.815 384 A HN 0.475 nan 8.150 nan 0.000 0.443 385 I N -1.129 119.467 120.570 0.044 0.000 2.353 385 I HA -0.246 3.943 4.170 0.032 0.000 0.248 385 I C 2.712 178.834 176.117 0.007 0.000 1.119 385 I CA 1.193 62.514 61.300 0.036 0.000 1.417 385 I CB -0.263 37.750 38.000 0.021 0.000 1.078 385 I HN 0.335 nan 8.210 nan 0.000 0.421 386 M N 0.039 119.613 119.600 -0.044 0.000 2.108 386 M HA -0.211 4.288 4.480 0.032 0.000 0.261 386 M C 2.340 178.669 176.300 0.049 0.000 1.066 386 M CA 1.723 56.975 55.300 -0.080 0.000 1.107 386 M CB -0.144 32.300 32.600 -0.261 0.000 1.356 386 M HN 0.101 nan 8.290 nan 0.000 0.406 387 V N -0.553 119.407 119.914 0.077 0.000 2.427 387 V HA -0.243 3.897 4.120 0.032 0.000 0.248 387 V C 2.216 178.363 176.094 0.089 0.000 1.051 387 V CA 1.696 64.064 62.300 0.113 0.000 1.048 387 V CB -0.768 31.059 31.823 0.007 0.000 0.666 387 V HN 0.453 nan 8.190 nan 0.000 0.456 388 R N 0.413 120.963 120.500 0.082 0.000 2.115 388 R HA -0.082 4.278 4.340 0.032 0.000 0.230 388 R C 2.127 178.461 176.300 0.057 0.000 1.111 388 R CA 1.278 57.423 56.100 0.076 0.000 0.976 388 R CB -0.493 29.858 30.300 0.084 0.000 0.870 388 R HN 0.552 nan 8.270 nan 0.000 0.445 389 G N -0.611 108.219 108.800 0.050 0.000 2.848 389 G HA2 -0.163 3.816 3.960 0.032 0.000 0.208 389 G HA3 -0.163 3.816 3.960 0.032 0.000 0.208 389 G C 0.698 175.625 174.900 0.045 0.000 1.152 389 G CA 0.036 45.158 45.100 0.037 0.000 0.789 389 G HN 0.321 nan 8.290 nan 0.000 0.531 390 N N 0.132 118.870 118.700 0.063 0.000 2.351 390 N HA 0.095 4.854 4.740 0.032 0.000 0.254 390 N C 1.224 176.761 175.510 0.044 0.000 1.241 390 N CA -0.313 52.777 53.050 0.066 0.000 0.883 390 N CB 0.482 39.039 38.487 0.116 0.000 1.202 390 N HN 0.168 nan 8.380 nan 0.000 0.512 391 L N 1.017 122.263 121.223 0.038 0.000 2.209 391 L HA 0.249 4.608 4.340 0.032 0.000 0.207 391 L C 2.226 179.110 176.870 0.022 0.000 1.094 391 L CA 1.322 56.179 54.840 0.029 0.000 0.790 391 L CB -0.369 41.709 42.059 0.032 0.000 0.932 391 L HN 0.129 nan 8.230 nan 0.000 0.447 392 A N -0.302 122.531 122.820 0.022 0.000 1.898 392 A HA -0.049 4.290 4.320 0.032 0.000 0.216 392 A C 2.360 179.953 177.584 0.015 0.000 1.181 392 A CA 1.537 53.584 52.037 0.017 0.000 0.620 392 A CB -1.026 17.984 19.000 0.016 0.000 0.819 392 A HN 0.494 nan 8.150 nan 0.000 0.442 393 A N -0.698 122.132 122.820 0.018 0.000 2.119 393 A HA 0.379 4.719 4.320 0.032 0.000 0.217 393 A C 2.187 179.778 177.584 0.011 0.000 1.153 393 A CA 1.398 53.445 52.037 0.016 0.000 0.692 393 A CB -0.564 18.450 19.000 0.022 0.000 0.799 393 A HN 0.939 nan 8.150 nan 0.000 0.458 394 A N -1.009 121.817 122.820 0.010 0.000 2.123 394 A HA 0.133 4.472 4.320 0.032 0.000 0.214 394 A C 1.888 179.474 177.584 0.002 0.000 1.152 394 A CA 0.972 53.011 52.037 0.003 0.000 0.728 394 A CB -0.313 18.688 19.000 0.001 0.000 0.814 394 A HN 0.396 nan 8.150 nan 0.000 0.464 395 M N -0.268 119.335 119.600 0.005 0.000 2.419 395 M HA -0.049 4.450 4.480 0.032 0.000 0.264 395 M C 1.761 178.063 176.300 0.003 0.000 1.082 395 M CA 0.889 56.192 55.300 0.004 0.000 1.119 395 M CB -0.983 31.621 32.600 0.006 0.000 1.398 395 M HN 0.446 nan 8.290 nan 0.000 0.453 396 Q N -0.421 119.381 119.800 0.004 0.000 2.123 396 Q HA 0.118 4.478 4.340 0.032 0.000 0.196 396 Q C 1.602 177.603 176.000 0.002 0.000 0.958 396 Q CA 1.600 57.405 55.803 0.003 0.000 0.841 396 Q CB 0.105 28.846 28.738 0.005 0.000 0.915 396 Q HN 0.656 nan 8.270 nan 0.000 0.455 397 G N -0.170 108.630 108.800 0.000 0.000 2.870 397 G HA2 -0.116 3.864 3.960 0.032 0.000 0.216 397 G HA3 -0.116 3.864 3.960 0.032 0.000 0.216 397 G C -0.270 174.627 174.900 -0.005 0.000 0.973 397 G CA -0.489 44.610 45.100 -0.002 0.000 0.807 397 G HN 0.139 nan 8.290 nan 0.000 0.573 398 L N 2.121 123.342 121.223 -0.003 0.000 2.480 398 L HA 0.554 4.913 4.340 0.032 0.000 0.243 398 L C 0.465 177.325 176.870 -0.018 0.000 1.315 398 L CA -0.209 54.627 54.840 -0.006 0.000 1.231 398 L CB 0.416 42.477 42.059 0.003 0.000 1.444 398 L HN 0.289 nan 8.230 nan 0.000 0.409 399 L N 1.777 122.984 121.223 -0.027 0.000 2.305 399 L HA 0.740 5.099 4.340 0.032 0.000 0.281 399 L C 0.194 177.016 176.870 -0.081 0.000 1.085 399 L CA 0.001 54.815 54.840 -0.044 0.000 0.813 399 L CB 1.035 43.076 42.059 -0.031 0.000 1.157 399 L HN 0.394 nan 8.230 nan 0.000 0.436 400 A N 6.890 129.627 122.820 -0.139 0.000 2.522 400 A HA 0.547 4.886 4.320 0.032 0.000 0.285 400 A C -1.205 176.197 177.584 -0.303 0.000 1.198 400 A CA -0.455 51.430 52.037 -0.254 0.000 0.742 400 A CB 0.384 19.148 19.000 -0.395 0.000 1.176 400 A HN 0.648 nan 8.150 nan 0.000 0.444 401 L N 4.945 126.054 121.223 -0.191 0.000 2.262 401 L HA 0.441 4.800 4.340 0.032 0.000 0.288 401 L C -2.139 174.661 176.870 -0.117 0.000 1.035 401 L CA -1.747 53.024 54.840 -0.115 0.000 0.820 401 L CB 1.909 43.955 42.059 -0.020 0.000 1.204 401 L HN 0.491 nan 8.230 nan 0.000 0.424 402 P HA 0.319 nan 4.420 nan 0.000 0.287 402 P C -1.233 176.157 177.300 0.150 0.000 1.270 402 P CA -0.708 62.343 63.100 -0.081 0.000 0.844 402 P CB 2.492 34.044 31.700 -0.246 0.000 1.068 403 L N 2.917 124.223 121.223 0.139 0.000 2.356 403 L HA 0.537 4.897 4.340 0.032 0.000 0.277 403 L C -1.220 175.775 176.870 0.208 0.000 0.996 403 L CA -0.901 54.060 54.840 0.202 0.000 0.822 403 L CB 1.331 43.472 42.059 0.137 0.000 1.256 403 L HN 0.199 nan 8.230 nan 0.000 0.413 404 L N 5.208 126.598 121.223 0.278 0.000 2.313 404 L HA 0.923 5.283 4.340 0.032 0.000 0.283 404 L C -0.691 176.345 176.870 0.277 0.000 1.013 404 L CA -0.069 54.934 54.840 0.272 0.000 0.816 404 L CB 1.478 43.727 42.059 0.316 0.000 1.236 404 L HN 0.766 nan 8.230 nan 0.000 0.419 405 A N 3.377 126.358 122.820 0.267 0.000 2.342 405 A HA 0.962 5.302 4.320 0.032 0.000 0.323 405 A C -0.245 177.526 177.584 0.311 0.000 1.125 405 A CA 0.149 52.337 52.037 0.253 0.000 0.785 405 A CB 1.291 20.409 19.000 0.196 0.000 1.221 405 A HN 1.000 nan 8.150 nan 0.000 0.463 406 G N -0.524 108.450 108.800 0.290 0.000 2.649 406 G HA2 0.525 4.504 3.960 0.032 0.000 0.290 406 G HA3 0.525 4.504 3.960 0.032 0.000 0.290 406 G C -2.121 172.850 174.900 0.120 0.000 1.426 406 G CA -0.423 44.870 45.100 0.322 0.000 0.794 406 G HN 0.917 nan 8.290 nan 0.000 0.483 407 Y N 0.729 121.054 120.300 0.042 0.000 2.350 407 Y HA 0.565 5.133 4.550 0.031 0.000 0.338 407 Y C -1.057 174.727 175.900 -0.192 0.000 0.961 407 Y CA -0.896 57.164 58.100 -0.068 0.000 1.100 407 Y CB 2.306 40.827 38.460 0.102 0.000 1.179 407 Y HN 0.444 nan 8.280 nan 0.000 0.454 408 D N 6.399 126.369 120.400 -0.717 0.000 2.396 408 D HA 0.142 4.801 4.640 0.032 0.000 0.225 408 D C 1.225 177.194 176.300 -0.552 0.000 1.121 408 D CA -0.169 53.506 54.000 -0.540 0.000 0.853 408 D CB 0.601 41.101 40.800 -0.501 0.000 1.043 408 D HN 0.693 nan 8.370 nan 0.000 0.500 409 I N 1.535 121.825 120.570 -0.466 0.000 2.361 409 I HA -0.178 4.011 4.170 0.032 0.000 0.251 409 I C 1.097 177.067 176.117 -0.245 0.000 1.133 409 I CA 0.887 61.950 61.300 -0.395 0.000 1.413 409 I CB -0.312 37.322 38.000 -0.610 0.000 1.073 409 I HN 0.294 nan 8.210 nan 0.000 0.424 410 H N 1.986 120.967 119.070 -0.148 0.000 2.555 410 H HA 0.399 4.973 4.556 0.030 0.000 0.269 410 H C 1.245 176.506 175.328 -0.111 0.000 0.988 410 H CA 0.073 56.062 56.048 -0.100 0.000 1.178 410 H CB -0.458 29.266 29.762 -0.064 0.000 1.373 410 H HN 0.450 nan 8.280 nan 0.000 0.588 411 A N 0.605 123.378 122.820 -0.079 0.000 2.445 411 A HA 0.166 4.505 4.320 0.032 0.000 0.242 411 A C 1.433 178.971 177.584 -0.076 0.000 1.075 411 A CA 0.225 52.194 52.037 -0.112 0.000 0.777 411 A CB 0.420 19.282 19.000 -0.230 0.000 1.013 411 A HN 0.340 nan 8.150 nan 0.000 0.493 412 S N 0.653 116.319 115.700 -0.056 0.000 2.368 412 S HA -0.097 4.392 4.470 0.032 0.000 0.225 412 S C 0.639 175.216 174.600 -0.038 0.000 1.030 412 S CA 1.492 59.671 58.200 -0.036 0.000 0.999 412 S CB -0.197 62.986 63.200 -0.029 0.000 0.844 412 S HN 0.857 nan 8.310 nan 0.000 0.459 413 D N 0.998 121.364 120.400 -0.056 0.000 2.349 413 D HA 0.353 5.013 4.640 0.032 0.000 0.232 413 D C -2.101 174.158 176.300 -0.068 0.000 1.071 413 D CA -2.576 51.397 54.000 -0.045 0.000 0.832 413 D CB 1.604 42.380 40.800 -0.040 0.000 1.086 413 D HN -0.157 nan 8.370 nan 0.000 0.504 414 P HA -0.100 nan 4.420 nan 0.000 0.217 414 P C 1.288 178.608 177.300 0.035 0.000 1.150 414 P CA 0.856 63.970 63.100 0.023 0.000 0.832 414 P CB 0.397 32.148 31.700 0.085 0.000 0.787 415 Q N -0.415 119.396 119.800 0.018 0.000 2.124 415 Q HA -0.093 4.266 4.340 0.032 0.000 0.202 415 Q C 1.852 177.835 176.000 -0.027 0.000 0.977 415 Q CA 1.907 57.721 55.803 0.017 0.000 0.850 415 Q CB -0.921 27.828 28.738 0.019 0.000 0.901 415 Q HN 0.336 nan 8.270 nan 0.000 0.429 416 S N -1.070 114.593 115.700 -0.063 0.000 2.572 416 S HA 0.364 4.853 4.470 0.032 0.000 0.228 416 S C 1.539 176.029 174.600 -0.183 0.000 0.963 416 S CA 0.277 58.422 58.200 -0.091 0.000 0.939 416 S CB 0.435 63.597 63.200 -0.063 0.000 0.804 416 S HN 0.254 nan 8.310 nan 0.000 0.480 417 A N 1.356 124.002 122.820 -0.289 0.000 2.121 417 A HA 0.393 4.732 4.320 0.032 0.000 0.218 417 A C 1.461 178.680 177.584 -0.609 0.000 1.154 417 A CA 0.588 52.272 52.037 -0.588 0.000 0.679 417 A CB -1.197 17.152 19.000 -1.084 0.000 0.795 417 A HN 0.711 nan 8.150 nan 0.000 0.458 418 G N 0.024 108.627 108.800 -0.330 0.000 2.432 418 G HA2 0.436 4.415 3.960 0.032 0.000 0.239 418 G HA3 0.436 4.415 3.960 0.032 0.000 0.239 418 G C -0.064 174.707 174.900 -0.214 0.000 1.291 418 G CA -0.401 44.587 45.100 -0.187 0.000 0.863 418 G HN 0.305 nan 8.290 nan 0.000 0.560 419 R N 0.919 121.297 120.500 -0.203 0.000 2.744 419 R HA 0.532 4.891 4.340 0.032 0.000 0.279 419 R C -1.025 175.293 176.300 0.031 0.000 0.977 419 R CA -0.821 55.168 56.100 -0.184 0.000 0.906 419 R CB 2.274 32.225 30.300 -0.581 0.000 1.197 419 R HN 0.465 nan 8.270 nan 0.000 0.463 420 I N 1.621 122.236 120.570 0.074 0.000 2.478 420 I HA 0.365 4.554 4.170 0.032 0.000 0.287 420 I C -0.724 175.470 176.117 0.128 0.000 1.042 420 I CA -0.914 60.458 61.300 0.120 0.000 1.067 420 I CB 2.386 40.427 38.000 0.068 0.000 1.233 420 I HN 0.088 nan 8.210 nan 0.000 0.431 421 V N 4.453 124.466 119.914 0.165 0.000 2.588 421 V HA 0.593 4.733 4.120 0.032 0.000 0.304 421 V C -0.142 175.959 176.094 0.011 0.000 1.042 421 V CA -0.572 61.769 62.300 0.069 0.000 0.877 421 V CB 2.033 33.900 31.823 0.073 0.000 0.996 421 V HN 0.824 nan 8.190 nan 0.000 0.425 422 S N 3.437 119.055 115.700 -0.136 0.000 2.568 422 S HA 0.885 5.374 4.470 0.032 0.000 0.302 422 S C -1.127 173.282 174.600 -0.318 0.000 1.082 422 S CA -0.611 57.551 58.200 -0.064 0.000 1.009 422 S CB 1.709 64.906 63.200 -0.006 0.000 1.069 422 S HN 0.344 nan 8.310 nan 0.000 0.500 423 F N 1.018 121.004 119.950 0.060 0.000 2.546 423 F HA 0.520 5.066 4.527 0.032 0.000 0.320 423 F C 0.081 175.894 175.800 0.022 0.000 1.076 423 F CA -0.703 57.335 58.000 0.064 0.000 0.928 423 F CB 1.830 40.863 39.000 0.056 0.000 1.189 423 F HN 0.762 nan 8.300 nan 0.000 0.465 424 D N 0.885 121.391 120.400 0.177 0.000 2.442 424 D HA 0.523 5.183 4.640 0.032 0.000 0.254 424 D C 0.901 177.258 176.300 0.096 0.000 1.069 424 D CA -0.548 53.506 54.000 0.090 0.000 1.017 424 D CB 0.918 41.734 40.800 0.027 0.000 1.172 424 D HN 0.550 nan 8.370 nan 0.000 0.561 425 A N 0.607 123.457 122.820 0.050 0.000 1.915 425 A HA -0.168 4.171 4.320 0.032 0.000 0.220 425 A C 2.139 179.753 177.584 0.050 0.000 1.198 425 A CA 3.104 55.163 52.037 0.037 0.000 0.647 425 A CB -1.590 17.421 19.000 0.018 0.000 0.825 425 A HN 0.823 nan 8.150 nan 0.000 0.456 426 A N -2.388 120.463 122.820 0.051 0.000 2.172 426 A HA 0.349 4.688 4.320 0.032 0.000 0.216 426 A C 1.971 179.610 177.584 0.092 0.000 1.154 426 A CA 1.481 53.551 52.037 0.055 0.000 0.701 426 A CB -0.937 18.084 19.000 0.035 0.000 0.789 426 A HN 2.166 nan 8.150 nan 0.000 0.465 427 G N -2.450 106.435 108.800 0.141 0.000 2.134 427 G HA2 0.044 4.023 3.960 0.032 0.000 0.209 427 G HA3 0.044 4.023 3.960 0.032 0.000 0.209 427 G C 0.519 175.615 174.900 0.327 0.000 0.993 427 G CA 0.087 45.324 45.100 0.229 0.000 0.669 427 G HN 1.362 nan 8.290 nan 0.000 0.519 428 G N 0.374 109.298 108.800 0.207 0.000 2.372 428 G HA2 0.548 4.528 3.960 0.032 0.000 0.283 428 G HA3 0.548 4.528 3.960 0.032 0.000 0.283 428 G C 0.563 175.495 174.900 0.054 0.000 1.177 428 G CA -0.103 45.050 45.100 0.087 0.000 0.842 428 G HN 0.865 nan 8.290 nan 0.000 0.503 429 W N 1.497 122.693 121.300 -0.173 0.000 2.576 429 W HA 0.706 5.386 4.660 0.033 0.000 0.360 429 W C -1.014 175.309 176.519 -0.327 0.000 1.109 429 W CA -1.584 55.450 57.345 -0.519 0.000 1.237 429 W CB 1.295 30.385 29.460 -0.618 0.000 1.369 429 W HN 0.440 nan 8.180 nan 0.000 0.609 430 N N 1.056 119.687 118.700 -0.115 0.000 2.503 430 N HA 0.324 5.083 4.740 0.032 0.000 0.287 430 N C -1.845 173.688 175.510 0.037 0.000 1.096 430 N CA -0.479 52.515 53.050 -0.095 0.000 0.936 430 N CB 1.572 39.965 38.487 -0.156 0.000 1.570 430 N HN 0.440 nan 8.380 nan 0.000 0.504 431 I N 1.786 122.444 120.570 0.146 0.000 2.379 431 I HA 0.144 4.334 4.170 0.032 0.000 0.290 431 I C 0.508 176.644 176.117 0.032 0.000 1.063 431 I CA -0.455 60.926 61.300 0.135 0.000 1.351 431 I CB 0.711 38.830 38.000 0.199 0.000 1.410 431 I HN 0.533 nan 8.210 nan 0.000 0.505 432 E N 6.105 126.305 120.200 0.000 0.000 2.324 432 E HA 0.025 4.395 4.350 0.032 0.000 0.271 432 E C 0.119 176.683 176.600 -0.061 0.000 1.028 432 E CA 0.410 56.776 56.400 -0.056 0.000 0.890 432 E CB 0.625 30.278 29.700 -0.079 0.000 1.004 432 E HN 0.528 nan 8.360 nan 0.000 0.431 433 E N 3.448 123.600 120.200 -0.080 0.000 2.498 433 E HA 0.064 4.433 4.350 0.032 0.000 0.203 433 E C 0.280 176.828 176.600 -0.086 0.000 1.013 433 E CA 0.051 56.412 56.400 -0.064 0.000 0.927 433 E CB 0.518 30.190 29.700 -0.048 0.000 1.012 433 E HN 0.583 nan 8.360 nan 0.000 0.482 434 E N -0.026 120.075 120.200 -0.166 0.000 2.481 434 E HA 0.092 4.461 4.350 0.032 0.000 0.198 434 E C 1.052 177.469 176.600 -0.304 0.000 1.027 434 E CA 0.337 56.599 56.400 -0.230 0.000 0.900 434 E CB 0.877 30.367 29.700 -0.349 0.000 0.993 434 E HN 0.344 nan 8.360 nan 0.000 0.482 435 G N 1.153 109.803 108.800 -0.250 0.000 2.259 435 G HA2 -0.257 3.722 3.960 0.032 0.000 0.217 435 G HA3 -0.257 3.722 3.960 0.032 0.000 0.217 435 G C -0.137 174.575 174.900 -0.313 0.000 1.001 435 G CA 0.290 45.260 45.100 -0.217 0.000 0.627 435 G HN 0.293 nan 8.290 nan 0.000 0.501 436 Y N -1.276 118.822 120.300 -0.337 0.000 2.638 436 Y HA 0.878 5.448 4.550 0.032 0.000 0.335 436 Y C -0.713 175.115 175.900 -0.120 0.000 1.155 436 Y CA -1.217 56.741 58.100 -0.236 0.000 1.046 436 Y CB 1.195 39.456 38.460 -0.332 0.000 1.303 436 Y HN 0.454 nan 8.280 nan 0.000 0.460 437 Q N 1.513 121.383 119.800 0.117 0.000 2.578 437 Q HA 0.870 5.229 4.340 0.032 0.000 0.284 437 Q C -2.119 173.954 176.000 0.121 0.000 0.960 437 Q CA -0.186 55.661 55.803 0.074 0.000 0.809 437 Q CB 2.528 31.268 28.738 0.002 0.000 1.462 437 Q HN 1.387 nan 8.270 nan 0.000 0.392 438 A N 0.907 123.783 122.820 0.093 0.000 2.574 438 A HA 0.840 5.179 4.320 0.032 0.000 0.297 438 A C -1.342 176.276 177.584 0.056 0.000 1.062 438 A CA -0.021 52.065 52.037 0.082 0.000 0.686 438 A CB 1.279 20.331 19.000 0.087 0.000 1.285 438 A HN 1.223 nan 8.150 nan 0.000 0.403 439 V N -1.067 118.879 119.914 0.054 0.000 3.001 439 V HA 1.044 5.184 4.120 0.032 0.000 0.314 439 V C 0.372 176.485 176.094 0.033 0.000 1.099 439 V CA -0.051 62.273 62.300 0.039 0.000 0.989 439 V CB 0.895 32.744 31.823 0.043 0.000 1.040 439 V HN 2.888 nan 8.190 nan 0.000 0.434 440 G N 1.914 110.726 108.800 0.020 0.000 2.462 440 G HA2 0.100 4.080 3.960 0.032 0.000 0.685 440 G HA3 0.100 4.080 3.960 0.032 0.000 0.685 440 G C 0.478 175.391 174.900 0.021 0.000 1.295 440 G CA 0.328 45.440 45.100 0.020 0.000 0.941 440 G HN 2.256 nan 8.290 nan 0.000 0.554 441 S N -1.239 114.480 115.700 0.031 0.000 2.500 441 S HA 0.225 4.714 4.470 0.032 0.000 0.239 441 S C 1.914 176.567 174.600 0.087 0.000 0.989 441 S CA 1.799 60.026 58.200 0.044 0.000 0.951 441 S CB 0.117 63.346 63.200 0.048 0.000 0.759 441 S HN 2.169 nan 8.310 nan 0.000 0.523 442 G N 0.942 109.805 108.800 0.106 0.000 3.519 442 G HA2 0.260 4.239 3.960 0.032 0.000 0.269 442 G HA3 0.260 4.239 3.960 0.032 0.000 0.269 442 G C 1.172 176.150 174.900 0.131 0.000 1.028 442 G CA 0.311 45.538 45.100 0.212 0.000 0.809 442 G HN 0.601 nan 8.290 nan 0.000 0.521 443 S N 0.644 116.364 115.700 0.033 0.000 2.383 443 S HA -0.112 4.378 4.470 0.032 0.000 0.229 443 S C 2.154 176.730 174.600 -0.039 0.000 1.030 443 S CA 0.798 59.004 58.200 0.011 0.000 1.002 443 S CB -0.238 62.964 63.200 0.004 0.000 0.829 443 S HN 0.075 nan 8.310 nan 0.000 0.467 444 L N 0.407 121.520 121.223 -0.184 0.000 2.093 444 L HA 0.201 4.560 4.340 0.032 0.000 0.208 444 L C 2.220 178.936 176.870 -0.256 0.000 1.085 444 L CA 1.214 55.885 54.840 -0.281 0.000 0.755 444 L CB -1.505 40.264 42.059 -0.483 0.000 0.904 444 L HN 0.278 nan 8.230 nan 0.000 0.435 445 F N -0.635 119.321 119.950 0.010 0.000 2.259 445 F HA -0.014 4.533 4.527 0.032 0.000 0.298 445 F C 2.416 178.217 175.800 0.002 0.000 1.088 445 F CA 0.798 58.800 58.000 0.002 0.000 1.358 445 F CB -1.180 37.814 39.000 -0.010 0.000 1.040 445 F HN 0.037 nan 8.300 nan 0.000 0.505 446 A N -0.010 122.912 122.820 0.170 0.000 1.929 446 A HA -0.141 4.199 4.320 0.032 0.000 0.216 446 A C 2.190 179.798 177.584 0.039 0.000 1.176 446 A CA 1.347 53.444 52.037 0.099 0.000 0.628 446 A CB -0.536 18.520 19.000 0.093 0.000 0.816 446 A HN 0.281 nan 8.150 nan 0.000 0.444 447 K N -0.176 120.258 120.400 0.057 0.000 2.148 447 K HA -0.005 4.334 4.320 0.032 0.000 0.204 447 K C 2.141 178.765 176.600 0.041 0.000 1.050 447 K CA 1.309 57.655 56.287 0.098 0.000 0.942 447 K CB -0.059 32.537 32.500 0.160 0.000 0.724 447 K HN 0.387 nan 8.250 nan 0.000 0.446 448 S N -0.071 115.653 115.700 0.039 0.000 2.436 448 S HA -0.071 4.418 4.470 0.032 0.000 0.228 448 S C 1.878 176.487 174.600 0.015 0.000 1.014 448 S CA 0.883 59.107 58.200 0.040 0.000 0.950 448 S CB 0.014 63.250 63.200 0.060 0.000 0.784 448 S HN 0.281 nan 8.310 nan 0.000 0.504 449 S N 1.534 117.239 115.700 0.008 0.000 2.348 449 S HA 0.055 4.544 4.470 0.032 0.000 0.219 449 S C 1.912 176.458 174.600 -0.090 0.000 1.033 449 S CA 0.842 59.041 58.200 -0.003 0.000 0.974 449 S CB -0.298 62.920 63.200 0.029 0.000 0.868 449 S HN 0.422 nan 8.310 nan 0.000 0.459 450 M N 1.093 120.558 119.600 -0.225 0.000 2.202 450 M HA -0.098 4.401 4.480 0.032 0.000 0.262 450 M C 2.302 178.277 176.300 -0.542 0.000 1.063 450 M CA 1.364 56.382 55.300 -0.470 0.000 1.097 450 M CB -0.344 31.745 32.600 -0.852 0.000 1.382 450 M HN 0.307 nan 8.290 nan 0.000 0.413 451 K N 0.480 120.649 120.400 -0.385 0.000 2.147 451 K HA -0.153 4.186 4.320 0.032 0.000 0.205 451 K C 1.612 178.223 176.600 0.018 0.000 1.049 451 K CA 1.089 57.338 56.287 -0.063 0.000 0.936 451 K CB 0.218 32.769 32.500 0.084 0.000 0.722 451 K HN 0.175 nan 8.250 nan 0.000 0.446 452 K N 0.005 120.399 120.400 -0.009 0.000 2.352 452 K HA 0.085 4.425 4.320 0.032 0.000 0.194 452 K C 1.762 178.375 176.600 0.023 0.000 1.038 452 K CA 0.346 56.646 56.287 0.022 0.000 1.023 452 K CB 0.494 33.006 32.500 0.021 0.000 0.840 452 K HN 0.213 nan 8.250 nan 0.000 0.519 453 L N -0.860 120.366 121.223 0.005 0.000 2.515 453 L HA 0.073 4.432 4.340 0.032 0.000 0.223 453 L C 2.052 178.962 176.870 0.067 0.000 1.079 453 L CA 0.099 54.952 54.840 0.022 0.000 0.857 453 L CB -0.272 41.790 42.059 0.006 0.000 1.050 453 L HN -0.035 nan 8.230 nan 0.000 0.476 454 Y N 1.859 122.118 120.300 -0.068 0.000 2.241 454 Y HA -0.323 4.247 4.550 0.032 0.000 0.286 454 Y C 2.859 178.784 175.900 0.041 0.000 1.166 454 Y CA 1.344 59.441 58.100 -0.005 0.000 1.203 454 Y CB -0.302 38.185 38.460 0.046 0.000 0.977 454 Y HN 0.287 nan 8.280 nan 0.000 0.529 455 S N -0.193 115.507 115.700 0.000 0.000 2.469 455 S HA -0.252 4.237 4.470 0.032 0.000 0.238 455 S C 1.584 176.126 174.600 -0.097 0.000 0.998 455 S CA 1.142 59.302 58.200 -0.067 0.000 0.957 455 S CB -0.691 62.512 63.200 0.006 0.000 0.764 455 S HN 0.804 nan 8.310 nan 0.000 0.514 456 Q N 0.462 120.217 119.800 -0.076 0.000 2.246 456 Q HA 0.333 4.692 4.340 0.032 0.000 0.202 456 Q C -0.522 175.429 176.000 -0.081 0.000 0.883 456 Q CA -0.214 55.552 55.803 -0.063 0.000 0.952 456 Q CB 0.212 28.931 28.738 -0.031 0.000 1.078 456 Q HN 0.368 nan 8.270 nan 0.000 0.493 457 V N 2.562 122.388 119.914 -0.148 0.000 2.385 457 V HA 0.148 4.287 4.120 0.032 0.000 0.269 457 V C 0.810 176.841 176.094 -0.105 0.000 1.043 457 V CA 0.532 62.759 62.300 -0.123 0.000 0.906 457 V CB 1.177 32.909 31.823 -0.152 0.000 0.995 457 V HN 0.575 nan 8.190 nan 0.000 0.467 458 T N -0.783 113.743 114.554 -0.046 0.000 3.009 458 T HA 0.253 4.622 4.350 0.032 0.000 0.267 458 T C 0.033 174.752 174.700 0.031 0.000 0.942 458 T CA 0.080 62.173 62.100 -0.012 0.000 0.883 458 T CB 0.337 69.191 68.868 -0.023 0.000 1.192 458 T HN 0.682 nan 8.240 nan 0.000 0.524 459 D N -0.574 119.817 120.400 -0.014 0.000 2.692 459 D HA 0.331 4.990 4.640 0.032 0.000 0.303 459 D C 1.251 177.280 176.300 -0.452 0.000 1.278 459 D CA -0.193 53.764 54.000 -0.070 0.000 0.852 459 D CB 0.817 41.581 40.800 -0.061 0.000 1.375 459 D HN -0.002 nan 8.370 nan 0.000 0.453 460 G N -0.287 108.046 108.800 -0.778 0.000 2.442 460 G HA2 -0.271 3.709 3.960 0.032 0.000 0.219 460 G HA3 -0.271 3.709 3.960 0.032 0.000 0.219 460 G C 0.976 175.560 174.900 -0.528 0.000 1.141 460 G CA 1.091 45.482 45.100 -1.181 0.000 0.763 460 G HN 0.541 nan 8.290 nan 0.000 0.554 461 D N 0.627 120.849 120.400 -0.297 0.000 2.097 461 D HA -0.123 4.537 4.640 0.032 0.000 0.195 461 D C 2.995 179.210 176.300 -0.142 0.000 0.989 461 D CA 1.654 55.549 54.000 -0.175 0.000 0.827 461 D CB -0.171 40.558 40.800 -0.119 0.000 0.966 461 D HN 0.432 nan 8.370 nan 0.000 0.456 462 S N -0.515 115.104 115.700 -0.135 0.000 2.453 462 S HA 0.001 4.490 4.470 0.032 0.000 0.231 462 S C 2.089 176.651 174.600 -0.063 0.000 1.005 462 S CA 1.071 59.221 58.200 -0.084 0.000 0.949 462 S CB -0.214 62.945 63.200 -0.068 0.000 0.774 462 S HN 0.214 nan 8.310 nan 0.000 0.510 463 G N 1.817 110.555 108.800 -0.104 0.000 2.396 463 G HA2 -0.011 3.968 3.960 0.032 0.000 0.214 463 G HA3 -0.011 3.968 3.960 0.032 0.000 0.214 463 G C 1.304 176.209 174.900 0.007 0.000 1.166 463 G CA 0.713 45.808 45.100 -0.008 0.000 0.793 463 G HN 0.463 nan 8.290 nan 0.000 0.533 464 L N 0.592 121.779 121.223 -0.061 0.000 2.083 464 L HA 0.115 4.474 4.340 0.032 0.000 0.209 464 L C 2.575 179.440 176.870 -0.010 0.000 1.083 464 L CA 1.793 56.619 54.840 -0.024 0.000 0.752 464 L CB -0.357 41.667 42.059 -0.057 0.000 0.899 464 L HN 0.174 nan 8.230 nan 0.000 0.433 465 R N -1.206 119.278 120.500 -0.027 0.000 2.189 465 R HA -0.050 4.310 4.340 0.032 0.000 0.218 465 R C 1.898 178.199 176.300 0.002 0.000 1.074 465 R CA 1.225 57.312 56.100 -0.021 0.000 0.991 465 R CB 0.002 30.279 30.300 -0.038 0.000 0.883 465 R HN 0.375 nan 8.270 nan 0.000 0.457 466 V N 0.537 120.463 119.914 0.020 0.000 2.649 466 V HA -0.060 4.079 4.120 0.032 0.000 0.248 466 V C 2.341 178.464 176.094 0.048 0.000 1.054 466 V CA 1.475 63.798 62.300 0.038 0.000 1.073 466 V CB 0.072 31.935 31.823 0.067 0.000 0.699 466 V HN 0.423 nan 8.190 nan 0.000 0.463 467 A N -0.142 122.714 122.820 0.060 0.000 1.898 467 A HA -0.142 4.197 4.320 0.032 0.000 0.216 467 A C 2.352 179.976 177.584 0.068 0.000 1.181 467 A CA 1.975 54.054 52.037 0.069 0.000 0.620 467 A CB -0.576 18.472 19.000 0.080 0.000 0.819 467 A HN 0.320 nan 8.150 nan 0.000 0.442 468 V N -0.130 119.818 119.914 0.058 0.000 2.358 468 V HA -0.245 3.894 4.120 0.032 0.000 0.246 468 V C 2.480 178.634 176.094 0.100 0.000 1.047 468 V CA 2.254 64.597 62.300 0.072 0.000 1.035 468 V CB -0.648 31.201 31.823 0.043 0.000 0.658 468 V HN 0.736 nan 8.190 nan 0.000 0.452 469 E N -0.008 120.234 120.200 0.071 0.000 2.106 469 E HA -0.194 4.176 4.350 0.032 0.000 0.192 469 E C 2.254 178.933 176.600 0.131 0.000 0.984 469 E CA 1.181 57.637 56.400 0.093 0.000 0.806 469 E CB -0.186 29.539 29.700 0.041 0.000 0.750 469 E HN 0.584 nan 8.360 nan 0.000 0.458 470 A N 0.617 123.489 122.820 0.087 0.000 1.902 470 A HA -0.156 4.183 4.320 0.032 0.000 0.217 470 A C 2.024 179.666 177.584 0.097 0.000 1.181 470 A CA 0.907 52.988 52.037 0.073 0.000 0.623 470 A CB -0.447 18.575 19.000 0.037 0.000 0.818 470 A HN 0.263 nan 8.150 nan 0.000 0.443 471 L N -1.857 119.431 121.223 0.108 0.000 2.093 471 L HA -0.105 4.255 4.340 0.032 0.000 0.208 471 L C 2.301 179.237 176.870 0.110 0.000 1.085 471 L CA 1.757 56.659 54.840 0.104 0.000 0.755 471 L CB -1.290 40.833 42.059 0.106 0.000 0.904 471 L HN 0.600 nan 8.230 nan 0.000 0.435 472 Y N 0.494 120.812 120.300 0.030 0.000 2.181 472 Y HA -0.247 4.322 4.550 0.032 0.000 0.288 472 Y C 2.324 178.225 175.900 0.002 0.000 1.146 472 Y CA 1.814 59.926 58.100 0.019 0.000 1.164 472 Y CB -0.114 38.359 38.460 0.022 0.000 0.982 472 Y HN 0.261 nan 8.280 nan 0.000 0.515 473 D N -0.080 120.352 120.400 0.053 0.000 2.144 473 D HA -0.148 4.511 4.640 0.032 0.000 0.200 473 D C 2.262 178.511 176.300 -0.085 0.000 0.978 473 D CA 1.346 55.332 54.000 -0.024 0.000 0.833 473 D CB -0.499 40.345 40.800 0.072 0.000 0.961 473 D HN 0.475 nan 8.370 nan 0.000 0.470 474 A N 1.090 123.908 122.820 -0.003 0.000 1.902 474 A HA -0.043 4.297 4.320 0.032 0.000 0.217 474 A C 2.317 179.848 177.584 -0.089 0.000 1.181 474 A CA 2.099 54.161 52.037 0.043 0.000 0.623 474 A CB -0.662 18.404 19.000 0.110 0.000 0.818 474 A HN 0.229 nan 8.150 nan 0.000 0.443 475 A N -0.365 122.373 122.820 -0.136 0.000 1.972 475 A HA -0.169 4.171 4.320 0.032 0.000 0.219 475 A C 1.799 179.221 177.584 -0.269 0.000 1.169 475 A CA 2.062 53.992 52.037 -0.178 0.000 0.635 475 A CB -0.627 18.265 19.000 -0.181 0.000 0.810 475 A HN 0.510 nan 8.150 nan 0.000 0.446 476 D N -0.217 119.965 120.400 -0.363 0.000 2.144 476 D HA -0.113 4.546 4.640 0.032 0.000 0.199 476 D C 1.030 177.110 176.300 -0.367 0.000 0.984 476 D CA 1.460 55.243 54.000 -0.362 0.000 0.834 476 D CB -0.017 40.567 40.800 -0.360 0.000 0.955 476 D HN 0.422 nan 8.370 nan 0.000 0.465 477 D N -0.891 119.187 120.400 -0.537 0.000 2.379 477 D HA 0.037 4.696 4.640 0.032 0.000 0.208 477 D C -0.340 175.537 176.300 -0.704 0.000 1.065 477 D CA 0.186 53.669 54.000 -0.861 0.000 0.848 477 D CB 0.500 40.224 40.800 -1.792 0.000 0.949 477 D HN 0.208 nan 8.370 nan 0.000 0.509 478 D N -0.242 119.940 120.400 -0.363 0.000 2.549 478 D HA 0.082 4.742 4.640 0.032 0.000 0.251 478 D C 1.073 177.332 176.300 -0.068 0.000 1.153 478 D CA -0.482 53.466 54.000 -0.086 0.000 0.861 478 D CB 1.546 42.417 40.800 0.120 0.000 1.207 478 D HN -0.216 nan 8.370 nan 0.000 0.543 479 S N 2.315 117.987 115.700 -0.047 0.000 2.481 479 S HA -0.041 4.448 4.470 0.032 0.000 0.231 479 S C 1.713 176.299 174.600 -0.022 0.000 0.996 479 S CA 0.499 58.673 58.200 -0.043 0.000 0.942 479 S CB 0.004 63.183 63.200 -0.035 0.000 0.768 479 S HN 0.447 nan 8.310 nan 0.000 0.520 480 A N 0.774 123.594 122.820 -0.001 0.000 2.251 480 A HA 0.349 4.688 4.320 0.032 0.000 0.209 480 A C 0.819 178.407 177.584 0.006 0.000 1.187 480 A CA 0.151 52.191 52.037 0.006 0.000 0.823 480 A CB -0.184 18.827 19.000 0.019 0.000 0.846 480 A HN 0.417 nan 8.150 nan 0.000 0.486 481 T N 0.272 114.825 114.554 -0.001 0.000 2.797 481 T HA 0.537 4.907 4.350 0.032 0.000 0.279 481 T C 0.219 174.904 174.700 -0.025 0.000 0.991 481 T CA -0.052 62.047 62.100 -0.001 0.000 0.979 481 T CB 1.587 70.464 68.868 0.015 0.000 0.943 481 T HN 0.305 nan 8.240 nan 0.000 0.444 482 G N 1.458 110.247 108.800 -0.019 0.000 2.338 482 G HA2 0.566 4.545 3.960 0.032 0.000 0.298 482 G HA3 0.566 4.545 3.960 0.032 0.000 0.298 482 G C 0.396 175.280 174.900 -0.027 0.000 1.140 482 G CA -0.612 44.469 45.100 -0.031 0.000 0.860 482 G HN 0.867 nan 8.290 nan 0.000 0.470 483 G N 1.719 110.493 108.800 -0.044 0.000 2.580 483 G HA2 0.609 4.588 3.960 0.032 0.000 0.278 483 G HA3 0.609 4.588 3.960 0.032 0.000 0.278 483 G C -2.118 172.789 174.900 0.013 0.000 1.212 483 G CA -1.057 44.038 45.100 -0.007 0.000 0.939 483 G HN 0.564 nan 8.290 nan 0.000 0.513 484 P HA 0.101 nan 4.420 nan 0.000 0.267 484 P C -1.003 176.192 177.300 -0.176 0.000 1.209 484 P CA -0.046 63.026 63.100 -0.047 0.000 0.763 484 P CB 1.137 32.953 31.700 0.194 0.000 0.816 485 D N 3.625 123.802 120.400 -0.372 0.000 2.411 485 D HA 0.090 4.750 4.640 0.032 0.000 0.225 485 D C 0.861 176.923 176.300 -0.395 0.000 1.156 485 D CA -0.410 53.416 54.000 -0.291 0.000 0.874 485 D CB 0.476 41.136 40.800 -0.234 0.000 1.034 485 D HN 0.005 nan 8.370 nan 0.000 0.502 486 L N 3.939 125.046 121.223 -0.193 0.000 2.313 486 L HA -0.040 4.319 4.340 0.032 0.000 0.214 486 L C 2.264 179.112 176.870 -0.037 0.000 1.119 486 L CA 0.610 55.409 54.840 -0.069 0.000 0.809 486 L CB -0.278 41.807 42.059 0.044 0.000 0.933 486 L HN 0.338 nan 8.230 nan 0.000 0.449 487 V N -0.712 119.167 119.914 -0.058 0.000 2.323 487 V HA -0.184 3.955 4.120 0.032 0.000 0.244 487 V C 2.412 178.482 176.094 -0.039 0.000 1.041 487 V CA 1.514 63.794 62.300 -0.034 0.000 1.025 487 V CB -0.391 31.413 31.823 -0.032 0.000 0.656 487 V HN 0.376 nan 8.190 nan 0.000 0.451 488 R N -0.162 120.293 120.500 -0.075 0.000 2.276 488 R HA 0.222 4.581 4.340 0.032 0.000 0.196 488 R C 1.502 177.765 176.300 -0.063 0.000 0.961 488 R CA 0.668 56.730 56.100 -0.062 0.000 1.024 488 R CB 0.162 30.419 30.300 -0.071 0.000 0.940 488 R HN 0.594 nan 8.270 nan 0.000 0.480 489 G N 1.873 110.603 108.800 -0.117 0.000 2.182 489 G HA2 -0.255 3.725 3.960 0.032 0.000 0.248 489 G HA3 -0.255 3.725 3.960 0.032 0.000 0.248 489 G C -0.023 174.784 174.900 -0.155 0.000 1.042 489 G CA -0.122 44.951 45.100 -0.044 0.000 0.775 489 G HN 0.227 nan 8.290 nan 0.000 0.501 490 I N -0.143 120.164 120.570 -0.438 0.000 2.354 490 I HA 0.679 4.868 4.170 0.032 0.000 0.292 490 I C 0.079 175.835 176.117 -0.601 0.000 0.989 490 I CA -0.883 60.235 61.300 -0.303 0.000 1.188 490 I CB 0.927 38.827 38.000 -0.166 0.000 1.342 490 I HN -0.016 nan 8.210 nan 0.000 0.457 491 F N 5.654 125.610 119.950 0.011 0.000 2.631 491 F HA 0.585 5.131 4.527 0.032 0.000 0.328 491 F C -2.263 173.544 175.800 0.011 0.000 1.067 491 F CA -2.463 55.546 58.000 0.015 0.000 0.969 491 F CB 0.987 39.993 39.000 0.010 0.000 1.332 491 F HN 0.191 nan 8.300 nan 0.000 0.490 492 P HA 0.132 nan 4.420 nan 0.000 0.270 492 P C -0.595 176.763 177.300 0.097 0.000 1.223 492 P CA -0.174 62.996 63.100 0.117 0.000 0.785 492 P CB 0.453 32.221 31.700 0.114 0.000 0.923 493 T N -1.097 113.484 114.554 0.044 0.000 2.929 493 T HA 0.803 5.172 4.350 0.032 0.000 0.284 493 T C -0.553 174.153 174.700 0.010 0.000 1.014 493 T CA -0.748 61.360 62.100 0.014 0.000 1.051 493 T CB 1.347 70.191 68.868 -0.040 0.000 1.028 493 T HN 0.443 nan 8.240 nan 0.000 0.485 494 A N 1.335 124.159 122.820 0.006 0.000 2.572 494 A HA 0.737 5.077 4.320 0.032 0.000 0.295 494 A C -1.191 176.405 177.584 0.020 0.000 1.072 494 A CA -0.820 51.228 52.037 0.020 0.000 0.691 494 A CB 1.834 20.852 19.000 0.030 0.000 1.291 494 A HN 0.907 nan 8.150 nan 0.000 0.404 495 V N 1.867 121.807 119.914 0.042 0.000 2.656 495 V HA 0.589 4.728 4.120 0.032 0.000 0.307 495 V C -0.697 175.449 176.094 0.087 0.000 1.051 495 V CA -0.368 61.965 62.300 0.054 0.000 0.893 495 V CB 1.760 33.620 31.823 0.062 0.000 0.999 495 V HN 0.817 nan 8.190 nan 0.000 0.426 496 I N 5.374 125.995 120.570 0.085 0.000 2.465 496 I HA 0.620 4.810 4.170 0.032 0.000 0.291 496 I C -1.179 175.012 176.117 0.123 0.000 1.014 496 I CA -0.546 60.835 61.300 0.136 0.000 1.093 496 I CB 1.319 39.386 38.000 0.111 0.000 1.267 496 I HN 0.562 nan 8.210 nan 0.000 0.431 497 I N 7.230 127.896 120.570 0.161 0.000 2.447 497 I HA 0.446 4.636 4.170 0.032 0.000 0.287 497 I C -1.154 174.985 176.117 0.036 0.000 1.023 497 I CA -0.513 60.845 61.300 0.097 0.000 1.083 497 I CB 1.551 39.641 38.000 0.151 0.000 1.245 497 I HN 0.534 nan 8.210 nan 0.000 0.434 498 D N 4.808 125.135 120.400 -0.121 0.000 2.801 498 D HA 0.446 5.105 4.640 0.032 0.000 0.277 498 D C 0.894 176.725 176.300 -0.782 0.000 1.125 498 D CA -0.593 53.154 54.000 -0.422 0.000 1.102 498 D CB 0.767 41.492 40.800 -0.125 0.000 1.400 498 D HN 0.346 nan 8.370 nan 0.000 0.601 499 A N -0.625 121.689 122.820 -0.843 0.000 2.076 499 A HA -0.144 4.195 4.320 0.032 0.000 0.220 499 A C 1.168 178.730 177.584 -0.036 0.000 1.160 499 A CA 1.562 53.319 52.037 -0.467 0.000 0.653 499 A CB -0.731 18.162 19.000 -0.180 0.000 0.801 499 A HN 0.513 nan 8.150 nan 0.000 0.455 500 D N -0.749 119.605 120.400 -0.076 0.000 2.340 500 D HA 0.349 5.008 4.640 0.032 0.000 0.220 500 D C 1.086 177.311 176.300 -0.125 0.000 1.039 500 D CA 1.184 55.161 54.000 -0.038 0.000 0.866 500 D CB 0.139 40.915 40.800 -0.040 0.000 0.913 500 D HN 0.602 nan 8.370 nan 0.000 0.523 501 G N 0.669 109.335 108.800 -0.223 0.000 2.655 501 G HA2 0.042 4.021 3.960 0.032 0.000 0.680 501 G HA3 0.042 4.021 3.960 0.032 0.000 0.680 501 G C -0.476 174.272 174.900 -0.252 0.000 1.302 501 G CA -0.514 44.273 45.100 -0.521 0.000 0.872 501 G HN 0.340 nan 8.290 nan 0.000 0.540 502 A N -0.831 121.845 122.820 -0.240 0.000 2.362 502 A HA 0.707 5.046 4.320 0.032 0.000 0.276 502 A C 0.207 177.758 177.584 -0.055 0.000 1.153 502 A CA 0.220 52.208 52.037 -0.082 0.000 0.813 502 A CB 1.136 20.111 19.000 -0.041 0.000 1.081 502 A HN 1.948 nan 8.150 nan 0.000 0.507 503 V N 3.449 123.354 119.914 -0.015 0.000 2.709 503 V HA 0.245 4.384 4.120 0.032 0.000 0.308 503 V C -0.799 175.301 176.094 0.009 0.000 1.062 503 V CA -0.882 61.412 62.300 -0.009 0.000 0.901 503 V CB 2.156 33.969 31.823 -0.016 0.000 1.003 503 V HN 0.952 nan 8.190 nan 0.000 0.425 504 D N 3.059 123.463 120.400 0.007 0.000 2.348 504 D HA 0.208 4.868 4.640 0.032 0.000 0.253 504 D C -0.127 176.175 176.300 0.002 0.000 1.161 504 D CA 0.163 54.167 54.000 0.008 0.000 0.876 504 D CB 1.944 42.749 40.800 0.008 0.000 1.160 504 D HN 0.216 nan 8.370 nan 0.000 0.459 505 V N 5.804 125.719 119.914 0.002 0.000 2.572 505 V HA 0.109 4.248 4.120 0.032 0.000 0.291 505 V C -1.618 174.467 176.094 -0.013 0.000 1.039 505 V CA -1.156 61.140 62.300 -0.008 0.000 1.055 505 V CB 0.779 32.597 31.823 -0.007 0.000 0.969 505 V HN 0.440 nan 8.190 nan 0.000 0.482 506 P HA 0.070 nan 4.420 nan 0.000 0.271 506 P C 0.729 178.007 177.300 -0.038 0.000 1.216 506 P CA -0.080 63.006 63.100 -0.024 0.000 0.776 506 P CB 0.936 32.619 31.700 -0.029 0.000 0.881 507 E N 1.923 122.110 120.200 -0.022 0.000 2.187 507 E HA -0.199 4.170 4.350 0.032 0.000 0.199 507 E C 1.439 177.968 176.600 -0.119 0.000 1.004 507 E CA 1.692 58.076 56.400 -0.026 0.000 0.813 507 E CB -0.030 29.691 29.700 0.034 0.000 0.736 507 E HN 0.414 nan 8.360 nan 0.000 0.468 508 S N 0.369 116.011 115.700 -0.097 0.000 2.359 508 S HA -0.224 4.265 4.470 0.032 0.000 0.223 508 S C 1.928 176.426 174.600 -0.171 0.000 1.039 508 S CA 1.499 59.623 58.200 -0.128 0.000 1.042 508 S CB -0.327 62.825 63.200 -0.079 0.000 0.915 508 S HN 0.281 nan 8.310 nan 0.000 0.439 509 R N 0.429 120.851 120.500 -0.130 0.000 2.066 509 R HA 0.091 4.450 4.340 0.032 0.000 0.232 509 R C 2.236 178.442 176.300 -0.157 0.000 1.131 509 R CA 1.158 57.184 56.100 -0.125 0.000 0.955 509 R CB -0.370 29.880 30.300 -0.084 0.000 0.851 509 R HN 0.363 nan 8.270 nan 0.000 0.432 510 I N 0.480 120.956 120.570 -0.157 0.000 2.361 510 I HA -0.256 3.934 4.170 0.032 0.000 0.251 510 I C 2.420 178.327 176.117 -0.350 0.000 1.133 510 I CA 1.252 62.460 61.300 -0.154 0.000 1.413 510 I CB -0.258 37.707 38.000 -0.059 0.000 1.073 510 I HN 0.232 nan 8.210 nan 0.000 0.424 511 A N 0.380 122.815 122.820 -0.642 0.000 1.858 511 A HA -0.264 4.076 4.320 0.032 0.000 0.216 511 A C 2.283 179.525 177.584 -0.570 0.000 1.190 511 A CA 2.016 53.338 52.037 -1.192 0.000 0.617 511 A CB -0.664 17.650 19.000 -1.143 0.000 0.827 511 A HN 0.395 nan 8.150 nan 0.000 0.443 512 E N -0.618 119.384 120.200 -0.331 0.000 2.118 512 E HA -0.164 4.205 4.350 0.032 0.000 0.195 512 E C 1.811 178.320 176.600 -0.153 0.000 0.992 512 E CA 0.906 57.191 56.400 -0.192 0.000 0.804 512 E CB -0.176 29.441 29.700 -0.139 0.000 0.741 512 E HN 0.348 nan 8.360 nan 0.000 0.458 513 L N 0.143 121.272 121.223 -0.157 0.000 2.027 513 L HA -0.032 4.327 4.340 0.032 0.000 0.206 513 L C 2.308 179.120 176.870 -0.097 0.000 1.074 513 L CA 2.017 56.791 54.840 -0.110 0.000 0.745 513 L CB -1.583 40.422 42.059 -0.090 0.000 0.898 513 L HN 0.280 nan 8.230 nan 0.000 0.433 514 A N -0.545 122.222 122.820 -0.087 0.000 1.902 514 A HA -0.211 4.128 4.320 0.032 0.000 0.217 514 A C 2.386 179.962 177.584 -0.013 0.000 1.181 514 A CA 1.379 53.417 52.037 0.001 0.000 0.623 514 A CB -0.430 18.712 19.000 0.238 0.000 0.818 514 A HN 0.373 nan 8.150 nan 0.000 0.443 515 R N -0.576 119.917 120.500 -0.011 0.000 2.115 515 R HA -0.039 4.320 4.340 0.032 0.000 0.230 515 R C 2.327 178.600 176.300 -0.044 0.000 1.111 515 R CA 1.064 57.163 56.100 -0.000 0.000 0.976 515 R CB -0.393 29.903 30.300 -0.007 0.000 0.870 515 R HN 0.508 nan 8.270 nan 0.000 0.445 516 A N 0.722 123.500 122.820 -0.069 0.000 2.066 516 A HA -0.061 4.278 4.320 0.032 0.000 0.218 516 A C 1.983 179.512 177.584 -0.093 0.000 1.157 516 A CA 0.960 52.954 52.037 -0.071 0.000 0.670 516 A CB -0.217 18.740 19.000 -0.071 0.000 0.804 516 A HN 0.159 nan 8.150 nan 0.000 0.453 517 I N -0.810 119.676 120.570 -0.138 0.000 2.364 517 I HA -0.102 4.088 4.170 0.032 0.000 0.241 517 I C 2.236 178.214 176.117 -0.232 0.000 1.082 517 I CA 0.852 62.020 61.300 -0.221 0.000 1.401 517 I CB -0.253 37.527 38.000 -0.367 0.000 1.126 517 I HN 0.234 nan 8.210 nan 0.000 0.429 518 I N 0.812 121.247 120.570 -0.226 0.000 2.163 518 I HA -0.251 3.939 4.170 0.032 0.000 0.240 518 I C 2.440 178.536 176.117 -0.035 0.000 1.081 518 I CA 1.553 62.782 61.300 -0.117 0.000 1.353 518 I CB -0.504 37.482 38.000 -0.022 0.000 1.054 518 I HN 0.233 nan 8.210 nan 0.000 0.407 519 E N 0.972 121.158 120.200 -0.023 0.000 2.085 519 E HA -0.194 4.175 4.350 0.032 0.000 0.194 519 E C 2.296 178.887 176.600 -0.015 0.000 0.994 519 E CA 1.878 58.274 56.400 -0.007 0.000 0.801 519 E CB -0.150 29.548 29.700 -0.003 0.000 0.743 519 E HN 0.558 nan 8.360 nan 0.000 0.453 520 S N 1.136 116.818 115.700 -0.030 0.000 2.387 520 S HA -0.070 4.419 4.470 0.032 0.000 0.226 520 S C 1.895 176.484 174.600 -0.019 0.000 1.026 520 S CA 0.444 58.628 58.200 -0.026 0.000 0.972 520 S CB -0.241 62.940 63.200 -0.033 0.000 0.814 520 S HN 0.169 nan 8.310 nan 0.000 0.477 521 R N 1.568 122.053 120.500 -0.025 0.000 2.120 521 R HA 0.119 4.478 4.340 0.032 0.000 0.234 521 R C 0.847 177.154 176.300 0.012 0.000 1.123 521 R CA 0.929 57.027 56.100 -0.003 0.000 0.975 521 R CB -0.365 29.940 30.300 0.008 0.000 0.866 521 R HN 0.364 nan 8.270 nan 0.000 0.446 522 S N -0.973 114.733 115.700 0.011 0.000 2.671 522 S HA 0.266 4.755 4.470 0.032 0.000 0.272 522 S C 1.444 176.049 174.600 0.008 0.000 1.174 522 S CA -0.365 57.844 58.200 0.016 0.000 1.004 522 S CB 1.205 64.418 63.200 0.021 0.000 1.077 522 S HN 0.316 nan 8.310 nan 0.000 0.553 523 G N 0.463 109.267 108.800 0.008 0.000 2.418 523 G HA2 0.134 4.113 3.960 0.032 0.000 0.217 523 G HA3 0.134 4.113 3.960 0.032 0.000 0.217 523 G C 0.722 175.624 174.900 0.002 0.000 1.158 523 G CA 0.605 45.707 45.100 0.004 0.000 0.771 523 G HN 1.054 nan 8.290 nan 0.000 0.545 524 A N 0.000 122.822 122.820 0.004 0.000 2.254 524 A HA 0.000 4.339 4.320 0.032 0.000 0.244 524 A CA 0.000 52.038 52.037 0.002 0.000 0.836 524 A CB 0.000 19.002 19.000 0.003 0.000 0.831 524 A HN 0.000 nan 8.150 nan 0.000 0.486