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_G 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 68.898 68.868 0.051 0.000 0.612 302 T N 3.155 117.747 114.554 0.064 0.000 3.293 302 T HA 0.517 4.867 4.350 0.000 0.000 0.320 302 T C -0.922 173.825 174.700 0.077 0.000 0.995 302 T CA -0.660 61.485 62.100 0.076 0.000 1.041 302 T CB 0.638 69.557 68.868 0.085 0.000 1.058 302 T HN 0.449 nan 8.240 nan 0.000 0.453 303 I N 2.979 123.597 120.570 0.081 0.000 2.493 303 I HA 0.746 4.916 4.170 0.000 0.000 0.298 303 I C -0.253 175.918 176.117 0.091 0.000 0.998 303 I CA -1.153 60.200 61.300 0.087 0.000 1.137 303 I CB 1.718 39.775 38.000 0.094 0.000 1.310 303 I HN 0.367 nan 8.210 nan 0.000 0.445 304 V N 4.307 124.281 119.914 0.100 0.000 2.808 304 V HA 0.871 4.991 4.120 0.000 0.000 0.308 304 V C -0.903 175.264 176.094 0.122 0.000 1.099 304 V CA -0.325 62.040 62.300 0.107 0.000 0.920 304 V CB 2.031 33.924 31.823 0.117 0.000 1.014 304 V HN 0.965 nan 8.190 nan 0.000 0.425 305 A N 6.431 129.328 122.820 0.127 0.000 2.365 305 A HA 0.944 5.264 4.320 0.000 0.000 0.318 305 A C -1.485 176.198 177.584 0.165 0.000 1.091 305 A CA -0.632 51.492 52.037 0.145 0.000 0.763 305 A CB 1.605 20.691 19.000 0.142 0.000 1.248 305 A HN 0.884 nan 8.150 nan 0.000 0.442 306 L N 1.190 122.530 121.223 0.194 0.000 2.381 306 L HA 0.547 4.887 4.340 0.000 0.000 0.268 306 L C -0.243 176.786 176.870 0.266 0.000 0.997 306 L CA -0.587 54.397 54.840 0.240 0.000 0.818 306 L CB 2.416 44.641 42.059 0.277 0.000 1.310 306 L HN 0.794 nan 8.230 nan 0.000 0.416 307 K N 2.934 123.499 120.400 0.275 0.000 2.307 307 K HA 0.471 4.791 4.320 0.000 0.000 0.263 307 K C -1.518 175.259 176.600 0.296 0.000 0.973 307 K CA -0.478 55.933 56.287 0.206 0.000 0.846 307 K CB 1.111 33.701 32.500 0.150 0.000 1.100 307 K HN 0.435 nan 8.250 nan 0.000 0.438 308 Y N 2.094 122.480 120.300 0.144 0.000 2.633 308 Y HA 0.538 5.088 4.550 0.000 0.000 0.339 308 Y C -2.086 173.859 175.900 0.074 0.000 1.045 308 Y CA -2.583 55.569 58.100 0.087 0.000 1.098 308 Y CB 0.602 39.099 38.460 0.062 0.000 1.296 308 Y HN 0.399 nan 8.280 nan 0.000 0.494 309 P HA -0.233 nan 4.420 nan 0.000 0.216 309 P C 1.521 178.814 177.300 -0.012 0.000 1.167 309 P CA 2.995 66.139 63.100 0.073 0.000 0.914 309 P CB -0.445 31.337 31.700 0.138 0.000 0.793 310 G N -0.975 107.862 108.800 0.061 0.000 2.446 310 G HA2 0.102 4.062 3.960 0.000 0.000 0.217 310 G HA3 0.102 4.062 3.960 0.000 0.000 0.217 310 G C 0.969 175.767 174.900 -0.170 0.000 1.168 310 G CA 1.365 46.488 45.100 0.038 0.000 0.771 310 G HN 0.672 nan 8.290 nan 0.000 0.551 311 G N -1.646 106.635 108.800 -0.866 0.000 2.619 311 G HA2 0.492 4.452 3.960 0.000 0.000 0.146 311 G HA3 0.492 4.452 3.960 0.000 0.000 0.146 311 G C -1.345 173.165 174.900 -0.650 0.000 1.192 311 G CA 0.333 45.200 45.100 -0.388 0.000 1.063 311 G HN 1.029 nan 8.290 nan 0.000 0.538 312 V N -1.795 118.026 119.914 -0.156 0.000 2.823 312 V HA 0.885 5.005 4.120 0.000 0.000 0.312 312 V C -0.639 175.619 176.094 0.273 0.000 1.072 312 V CA -1.019 61.325 62.300 0.072 0.000 0.937 312 V CB 1.310 33.194 31.823 0.102 0.000 1.013 312 V HN 1.236 nan 8.190 nan 0.000 0.430 313 V N 5.203 125.310 119.914 0.322 0.000 2.680 313 V HA 0.830 4.950 4.120 0.000 0.000 0.309 313 V C -0.518 175.688 176.094 0.186 0.000 1.052 313 V CA -0.621 61.829 62.300 0.250 0.000 0.908 313 V CB 1.844 33.803 31.823 0.227 0.000 1.001 313 V HN 1.166 nan 8.190 nan 0.000 0.431 314 M N 6.290 125.979 119.600 0.148 0.000 2.386 314 M HA 0.878 5.358 4.480 0.000 0.000 0.293 314 M C -1.271 175.091 176.300 0.104 0.000 1.120 314 M CA -0.304 55.075 55.300 0.130 0.000 0.909 314 M CB 1.968 34.648 32.600 0.134 0.000 1.661 314 M HN 0.917 nan 8.290 nan 0.000 0.452 315 A N 2.915 125.795 122.820 0.099 0.000 2.520 315 A HA 0.916 5.236 4.320 0.000 0.000 0.298 315 A C -0.986 176.647 177.584 0.082 0.000 1.051 315 A CA -0.346 51.739 52.037 0.081 0.000 0.690 315 A CB 1.774 20.823 19.000 0.082 0.000 1.281 315 A HN 1.038 nan 8.150 nan 0.000 0.402 316 G N 0.943 109.783 108.800 0.066 0.000 2.667 316 G HA2 0.566 4.526 3.960 0.000 0.000 0.298 316 G HA3 0.566 4.526 3.960 0.000 0.000 0.298 316 G C -0.639 174.293 174.900 0.053 0.000 1.377 316 G CA -0.063 45.075 45.100 0.065 0.000 0.964 316 G HN 1.068 nan 8.290 nan 0.000 0.493 317 D N -0.674 119.758 120.400 0.054 0.000 2.273 317 D HA 0.169 4.809 4.640 0.000 0.000 0.247 317 D C 1.007 177.323 176.300 0.025 0.000 1.313 317 D CA -0.218 53.808 54.000 0.043 0.000 0.974 317 D CB 0.581 41.403 40.800 0.036 0.000 1.157 317 D HN 0.455 nan 8.370 nan 0.000 0.533 318 R N -1.491 119.016 120.500 0.013 0.000 2.566 318 R HA 0.235 4.575 4.340 0.000 0.000 0.388 318 R C 0.217 176.516 176.300 -0.002 0.000 0.989 318 R CA -0.698 55.404 56.100 0.003 0.000 1.164 318 R CB -0.281 30.016 30.300 -0.005 0.000 1.459 318 R HN 0.296 nan 8.270 nan 0.000 0.553 319 R N 1.836 122.335 120.500 -0.002 0.000 2.694 319 R HA 0.166 4.506 4.340 0.000 0.000 0.268 319 R C -0.648 175.654 176.300 0.003 0.000 1.061 319 R CA 0.430 56.526 56.100 -0.006 0.000 1.133 319 R CB 0.753 31.047 30.300 -0.010 0.000 1.020 319 R HN 0.104 nan 8.270 nan 0.000 0.475 320 S N 1.805 117.505 115.700 -0.000 0.000 2.750 320 S HA 0.236 4.707 4.470 0.000 0.000 0.276 320 S C -1.292 173.308 174.600 0.001 0.000 1.165 320 S CA -0.611 57.592 58.200 0.005 0.000 1.047 320 S CB 1.143 64.347 63.200 0.006 0.000 1.056 320 S HN 0.692 nan 8.310 nan 0.000 0.481 321 T N 3.325 117.880 114.554 0.003 0.000 2.829 321 T HA 0.522 4.872 4.350 0.000 0.000 0.282 321 T C -0.862 173.839 174.700 0.002 0.000 0.990 321 T CA -0.318 61.782 62.100 0.001 0.000 1.028 321 T CB 1.272 70.141 68.868 0.002 0.000 0.951 321 T HN 0.737 nan 8.240 nan 0.000 0.460 322 Q N 3.778 123.578 119.800 -0.000 0.000 2.533 322 Q HA 0.507 4.847 4.340 0.000 0.000 0.251 322 Q C 0.314 176.313 176.000 -0.001 0.000 0.966 322 Q CA 0.002 55.805 55.803 -0.001 0.000 0.714 322 Q CB 0.446 29.183 28.738 -0.002 0.000 1.284 322 Q HN 1.189 nan 8.270 nan 0.000 0.478 323 G N 3.920 112.720 108.800 0.000 0.000 2.498 323 G HA2 -0.347 3.613 3.960 0.000 0.000 0.251 323 G HA3 -0.347 3.613 3.960 0.000 0.000 0.251 323 G C -0.170 174.730 174.900 0.000 0.000 1.170 323 G CA 0.056 45.157 45.100 0.000 0.000 0.944 323 G HN 0.886 nan 8.290 nan 0.000 0.567 324 N N -0.197 118.502 118.700 -0.002 0.000 2.538 324 N HA 0.455 5.195 4.740 0.000 0.000 0.291 324 N C 0.302 175.808 175.510 -0.007 0.000 1.323 324 N CA -0.103 52.945 53.050 -0.004 0.000 0.934 324 N CB 0.571 39.056 38.487 -0.003 0.000 1.255 324 N HN 0.684 nan 8.380 nan 0.000 0.509 325 M N 1.585 121.182 119.600 -0.006 0.000 2.197 325 M HA 0.366 4.846 4.480 0.000 0.000 0.301 325 M C -1.481 174.814 176.300 -0.008 0.000 0.987 325 M CA -0.762 54.533 55.300 -0.008 0.000 0.921 325 M CB 1.606 34.202 32.600 -0.006 0.000 1.569 325 M HN -0.026 nan 8.290 nan 0.000 0.431 326 I N 3.943 124.506 120.570 -0.011 0.000 2.710 326 I HA -0.014 4.156 4.170 0.000 0.000 0.286 326 I C 0.998 177.109 176.117 -0.010 0.000 1.181 326 I CA 0.922 62.215 61.300 -0.012 0.000 1.430 326 I CB 1.139 39.129 38.000 -0.017 0.000 1.367 326 I HN 0.831 nan 8.210 nan 0.000 0.577 327 S N 2.299 117.994 115.700 -0.008 0.000 2.893 327 S HA 0.593 5.063 4.470 0.000 0.000 0.258 327 S C 0.142 174.740 174.600 -0.005 0.000 1.034 327 S CA 0.024 58.220 58.200 -0.006 0.000 1.167 327 S CB 0.212 63.410 63.200 -0.003 0.000 1.137 327 S HN 0.960 nan 8.310 nan 0.000 0.650 328 G N 1.476 110.272 108.800 -0.007 0.000 2.616 328 G HA2 0.547 4.507 3.960 0.000 0.000 0.294 328 G HA3 0.547 4.507 3.960 0.000 0.000 0.294 328 G C -0.624 174.268 174.900 -0.013 0.000 1.489 328 G CA -0.995 44.101 45.100 -0.006 0.000 0.836 328 G HN 0.233 nan 8.290 nan 0.000 0.527 329 R N -0.261 120.230 120.500 -0.016 0.000 2.504 329 R HA 0.280 4.620 4.340 0.000 0.000 0.396 329 R C -0.505 175.777 176.300 -0.029 0.000 0.896 329 R CA 0.060 56.143 56.100 -0.027 0.000 1.152 329 R CB 0.721 30.998 30.300 -0.037 0.000 1.681 329 R HN 0.481 nan 8.270 nan 0.000 0.537 330 D N 0.236 120.626 120.400 -0.016 0.000 2.672 330 D HA 0.047 4.687 4.640 0.000 0.000 0.287 330 D C -0.106 176.189 176.300 -0.008 0.000 1.559 330 D CA -0.238 53.754 54.000 -0.013 0.000 0.796 330 D CB 0.210 41.003 40.800 -0.011 0.000 1.181 330 D HN -0.073 nan 8.370 nan 0.000 0.458 331 V N 1.729 121.640 119.914 -0.004 0.000 2.521 331 V HA 0.158 4.278 4.120 0.000 0.000 0.286 331 V C 1.008 177.087 176.094 -0.024 0.000 1.034 331 V CA -0.345 61.956 62.300 0.002 0.000 1.045 331 V CB 0.714 32.549 31.823 0.019 0.000 0.974 331 V HN 0.052 nan 8.190 nan 0.000 0.480 332 R N 4.538 125.003 120.500 -0.059 0.000 2.291 332 R HA 0.193 4.533 4.340 0.000 0.000 0.333 332 R C 0.538 176.713 176.300 -0.209 0.000 1.082 332 R CA -0.044 55.937 56.100 -0.199 0.000 0.948 332 R CB 0.481 30.568 30.300 -0.356 0.000 1.009 332 R HN 0.692 nan 8.270 nan 0.000 0.460 333 K N 0.751 121.076 120.400 -0.126 0.000 2.354 333 K HA 0.138 4.458 4.320 0.000 0.000 0.194 333 K C 0.327 176.946 176.600 0.032 0.000 1.045 333 K CA 0.351 56.645 56.287 0.012 0.000 1.026 333 K CB 0.868 33.399 32.500 0.051 0.000 0.866 333 K HN 0.161 nan 8.250 nan 0.000 0.530 334 V N 1.699 121.537 119.914 -0.126 0.000 2.459 334 V HA 0.341 4.461 4.120 0.000 0.000 0.295 334 V C -1.097 174.891 176.094 -0.176 0.000 1.029 334 V CA -0.865 61.423 62.300 -0.020 0.000 0.874 334 V CB 0.845 32.677 31.823 0.014 0.000 0.985 334 V HN 0.024 nan 8.190 nan 0.000 0.438 335 Y N 3.174 123.514 120.300 0.068 0.000 2.545 335 Y HA 0.608 5.158 4.550 0.000 0.000 0.348 335 Y C 0.097 176.029 175.900 0.053 0.000 1.002 335 Y CA -0.977 57.157 58.100 0.056 0.000 1.039 335 Y CB 1.863 40.359 38.460 0.059 0.000 1.271 335 Y HN 0.438 nan 8.280 nan 0.000 0.467 336 I N 2.421 123.108 120.570 0.196 0.000 2.337 336 I HA 0.112 4.282 4.170 0.000 0.000 0.291 336 I C 0.495 176.665 176.117 0.088 0.000 1.046 336 I CA 0.155 61.522 61.300 0.112 0.000 1.324 336 I CB 1.190 39.225 38.000 0.058 0.000 1.409 336 I HN 0.822 nan 8.210 nan 0.000 0.494 337 T N 3.457 118.040 114.554 0.048 0.000 2.852 337 T HA -0.008 4.342 4.350 0.000 0.000 0.256 337 T C 0.315 174.958 174.700 -0.094 0.000 1.038 337 T CA 0.648 62.714 62.100 -0.058 0.000 1.141 337 T CB -0.089 68.683 68.868 -0.161 0.000 0.869 337 T HN 0.826 nan 8.240 nan 0.000 0.439 338 D N -0.475 119.893 120.400 -0.052 0.000 2.838 338 D HA 0.143 4.783 4.640 0.000 0.000 0.334 338 D C -0.157 176.124 176.300 -0.032 0.000 1.315 338 D CA -0.586 53.392 54.000 -0.037 0.000 0.917 338 D CB 0.137 40.917 40.800 -0.034 0.000 1.435 338 D HN -0.223 nan 8.370 nan 0.000 0.517 339 D N -0.879 119.484 120.400 -0.062 0.000 2.191 339 D HA -0.199 4.441 4.640 0.000 0.000 0.195 339 D C 0.522 176.562 176.300 -0.434 0.000 1.003 339 D CA 1.801 55.651 54.000 -0.250 0.000 0.867 339 D CB -0.006 40.629 40.800 -0.275 0.000 0.926 339 D HN 0.420 nan 8.370 nan 0.000 0.450 340 Y N -0.648 119.680 120.300 0.048 0.000 2.682 340 Y HA 0.221 4.772 4.550 0.000 0.000 0.251 340 Y C 0.028 176.007 175.900 0.132 0.000 1.172 340 Y CA -0.215 57.937 58.100 0.086 0.000 1.186 340 Y CB 1.022 39.548 38.460 0.111 0.000 1.216 340 Y HN -0.285 nan 8.280 nan 0.000 0.540 341 T N 0.720 115.392 114.554 0.196 0.000 2.879 341 T HA 0.790 5.140 4.350 0.000 0.000 0.290 341 T C -0.495 174.289 174.700 0.141 0.000 0.993 341 T CA -0.702 61.520 62.100 0.203 0.000 0.975 341 T CB 1.648 70.615 68.868 0.165 0.000 0.981 341 T HN 0.134 nan 8.240 nan 0.000 0.439 342 A N 2.082 125.006 122.820 0.172 0.000 2.350 342 A HA 0.896 5.216 4.320 0.000 0.000 0.324 342 A C -0.127 177.571 177.584 0.190 0.000 1.118 342 A CA -0.870 51.263 52.037 0.160 0.000 0.783 342 A CB 1.777 20.861 19.000 0.140 0.000 1.236 342 A HN 0.709 nan 8.150 nan 0.000 0.457 343 T N 0.881 115.556 114.554 0.202 0.000 2.879 343 T HA 0.629 4.980 4.350 0.000 0.000 0.290 343 T C -0.027 174.804 174.700 0.217 0.000 0.993 343 T CA 0.232 62.452 62.100 0.200 0.000 0.975 343 T CB 0.822 69.819 68.868 0.215 0.000 0.981 343 T HN 1.337 nan 8.240 nan 0.000 0.439 344 G N 3.506 112.411 108.800 0.176 0.000 2.400 344 G HA2 0.696 4.656 3.960 0.000 0.000 0.333 344 G HA3 0.696 4.656 3.960 0.000 0.000 0.333 344 G C -1.048 173.944 174.900 0.153 0.000 1.143 344 G CA -0.859 44.348 45.100 0.177 0.000 0.914 344 G HN 0.825 nan 8.290 nan 0.000 0.480 345 I N -0.321 120.351 120.570 0.170 0.000 2.534 345 I HA 0.749 4.919 4.170 0.000 0.000 0.288 345 I C 0.142 176.338 176.117 0.131 0.000 1.077 345 I CA -1.567 59.826 61.300 0.155 0.000 1.051 345 I CB 1.443 39.560 38.000 0.196 0.000 1.234 345 I HN 0.652 nan 8.210 nan 0.000 0.425 346 A N 3.492 126.378 122.820 0.110 0.000 2.284 346 A HA 1.057 5.378 4.320 0.000 0.000 0.317 346 A C 0.612 178.239 177.584 0.072 0.000 1.120 346 A CA -0.173 51.916 52.037 0.086 0.000 0.900 346 A CB 0.396 19.443 19.000 0.077 0.000 1.319 346 A HN 2.153 nan 8.150 nan 0.000 0.494 347 G N -1.103 107.729 108.800 0.053 0.000 2.584 347 G HA2 0.007 3.967 3.960 0.000 0.000 0.229 347 G HA3 0.007 3.967 3.960 0.000 0.000 0.229 347 G C 0.086 174.996 174.900 0.017 0.000 1.320 347 G CA -0.217 44.903 45.100 0.034 0.000 0.891 347 G HN 1.641 nan 8.290 nan 0.000 0.573 348 T N 1.315 115.866 114.554 -0.005 0.000 2.765 348 T HA 0.347 4.697 4.350 0.000 0.000 0.275 348 T C 1.823 176.504 174.700 -0.032 0.000 1.007 348 T CA 1.236 63.321 62.100 -0.025 0.000 1.175 348 T CB 0.898 69.736 68.868 -0.050 0.000 0.993 348 T HN 1.833 nan 8.240 nan 0.000 0.510 349 A N 3.822 126.633 122.820 -0.016 0.000 1.969 349 A HA 0.142 4.462 4.320 0.000 0.000 0.218 349 A C 2.547 180.116 177.584 -0.026 0.000 1.169 349 A CA 1.368 53.404 52.037 -0.002 0.000 0.635 349 A CB -0.870 18.137 19.000 0.012 0.000 0.810 349 A HN 0.954 nan 8.150 nan 0.000 0.445 350 A N -0.263 122.528 122.820 -0.049 0.000 1.883 350 A HA -0.064 4.256 4.320 0.000 0.000 0.217 350 A C 2.137 179.642 177.584 -0.133 0.000 1.186 350 A CA 2.061 54.054 52.037 -0.073 0.000 0.624 350 A CB -0.923 18.035 19.000 -0.070 0.000 0.822 350 A HN 0.559 nan 8.150 nan 0.000 0.444 351 V N -0.542 119.255 119.914 -0.194 0.000 2.719 351 V HA -0.051 4.069 4.120 0.000 0.000 0.252 351 V C 2.827 178.692 176.094 -0.381 0.000 1.065 351 V CA 1.237 63.304 62.300 -0.388 0.000 1.086 351 V CB -1.416 30.107 31.823 -0.501 0.000 0.700 351 V HN 0.598 nan 8.190 nan 0.000 0.467 352 A N 1.127 123.854 122.820 -0.156 0.000 1.841 352 A HA -0.176 4.144 4.320 0.000 0.000 0.216 352 A C 2.344 179.915 177.584 -0.022 0.000 1.199 352 A CA 2.479 54.507 52.037 -0.015 0.000 0.621 352 A CB -0.938 18.099 19.000 0.062 0.000 0.835 352 A HN 0.354 nan 8.150 nan 0.000 0.445 353 V N 0.435 120.327 119.914 -0.035 0.000 2.594 353 V HA -0.238 3.882 4.120 0.000 0.000 0.253 353 V C 2.461 178.458 176.094 -0.161 0.000 1.069 353 V CA 2.191 64.420 62.300 -0.117 0.000 1.082 353 V CB -0.932 30.888 31.823 -0.004 0.000 0.680 353 V HN 0.763 nan 8.190 nan 0.000 0.469 354 E N 0.046 120.173 120.200 -0.121 0.000 2.047 354 E HA -0.195 4.155 4.350 0.000 0.000 0.191 354 E C 2.204 178.802 176.600 -0.002 0.000 0.987 354 E CA 1.280 57.621 56.400 -0.099 0.000 0.799 354 E CB -0.144 29.467 29.700 -0.148 0.000 0.752 354 E HN 0.439 nan 8.360 nan 0.000 0.449 355 F N 1.393 121.283 119.950 -0.100 0.000 2.025 355 F HA -0.216 4.311 4.527 0.000 0.000 0.297 355 F C 2.639 178.388 175.800 -0.086 0.000 1.132 355 F CA 1.231 59.171 58.000 -0.100 0.000 1.191 355 F CB -1.494 37.435 39.000 -0.117 0.000 0.963 355 F HN 0.150 nan 8.300 nan 0.000 0.481 356 A N -0.044 122.815 122.820 0.065 0.000 1.869 356 A HA -0.318 4.002 4.320 0.000 0.000 0.218 356 A C 2.439 179.959 177.584 -0.107 0.000 1.203 356 A CA 2.534 54.512 52.037 -0.099 0.000 0.638 356 A CB -1.076 17.586 19.000 -0.563 0.000 0.831 356 A HN 0.397 nan 8.150 nan 0.000 0.450 357 R N -0.767 119.624 120.500 -0.182 0.000 2.070 357 R HA -0.147 4.193 4.340 0.000 0.000 0.233 357 R C 2.162 178.448 176.300 -0.023 0.000 1.137 357 R CA 1.911 57.941 56.100 -0.116 0.000 0.945 357 R CB -0.486 29.744 30.300 -0.117 0.000 0.845 357 R HN 0.477 nan 8.270 nan 0.000 0.430 358 L N 0.279 121.517 121.223 0.026 0.000 2.027 358 L HA -0.174 4.166 4.340 0.000 0.000 0.206 358 L C 2.184 179.119 176.870 0.107 0.000 1.074 358 L CA 1.773 56.649 54.840 0.059 0.000 0.745 358 L CB -1.095 41.016 42.059 0.086 0.000 0.898 358 L HN 0.242 nan 8.230 nan 0.000 0.433 359 Y N 1.128 121.409 120.300 -0.032 0.000 2.040 359 Y HA -0.341 4.210 4.550 0.000 0.000 0.275 359 Y C 2.527 178.405 175.900 -0.037 0.000 1.171 359 Y CA 1.838 59.900 58.100 -0.063 0.000 1.123 359 Y CB -1.271 37.121 38.460 -0.114 0.000 0.963 359 Y HN 0.312 nan 8.280 nan 0.000 0.493 360 A N -0.485 122.259 122.820 -0.126 0.000 1.940 360 A HA -0.252 4.068 4.320 0.000 0.000 0.221 360 A C 2.454 179.978 177.584 -0.100 0.000 1.190 360 A CA 2.770 54.690 52.037 -0.195 0.000 0.647 360 A CB -1.441 17.499 19.000 -0.100 0.000 0.821 360 A HN 0.383 nan 8.150 nan 0.000 0.457 361 V N -0.470 119.425 119.914 -0.032 0.000 2.427 361 V HA -0.220 3.900 4.120 0.000 0.000 0.248 361 V C 2.457 178.576 176.094 0.043 0.000 1.051 361 V CA 2.092 64.392 62.300 0.001 0.000 1.048 361 V CB -0.676 31.142 31.823 -0.008 0.000 0.666 361 V HN 0.715 nan 8.190 nan 0.000 0.456 362 E N 0.123 120.353 120.200 0.051 0.000 2.077 362 E HA -0.184 4.166 4.350 0.000 0.000 0.193 362 E C 2.278 178.955 176.600 0.128 0.000 0.989 362 E CA 1.198 57.671 56.400 0.122 0.000 0.800 362 E CB -0.067 29.716 29.700 0.139 0.000 0.746 362 E HN 0.534 nan 8.360 nan 0.000 0.452 363 L N 0.650 121.867 121.223 -0.010 0.000 1.989 363 L HA -0.227 4.113 4.340 0.000 0.000 0.211 363 L C 2.751 179.658 176.870 0.062 0.000 1.071 363 L CA 1.792 56.611 54.840 -0.035 0.000 0.749 363 L CB -0.561 41.363 42.059 -0.225 0.000 0.890 363 L HN 0.263 nan 8.230 nan 0.000 0.431 364 E N -0.775 119.448 120.200 0.037 0.000 2.153 364 E HA -0.296 4.054 4.350 0.000 0.000 0.194 364 E C 2.187 178.852 176.600 0.108 0.000 0.988 364 E CA 1.119 57.555 56.400 0.060 0.000 0.811 364 E CB -0.111 29.609 29.700 0.035 0.000 0.746 364 E HN 0.511 nan 8.360 nan 0.000 0.466 365 H N -0.897 118.197 119.070 0.040 0.000 2.353 365 H HA -0.205 4.351 4.556 0.000 0.000 0.300 365 H C 1.957 177.326 175.328 0.069 0.000 1.090 365 H CA 1.792 57.867 56.048 0.046 0.000 1.327 365 H CB -0.154 29.638 29.762 0.050 0.000 1.383 365 H HN 0.321 nan 8.280 nan 0.000 0.508 366 Y N 1.666 121.913 120.300 -0.088 0.000 2.145 366 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 366 Y C 2.779 178.616 175.900 -0.104 0.000 1.145 366 Y CA 2.108 60.127 58.100 -0.134 0.000 1.148 366 Y CB -0.347 38.086 38.460 -0.044 0.000 0.981 366 Y HN 0.313 nan 8.280 nan 0.000 0.507 367 E N 0.211 120.435 120.200 0.040 0.000 2.038 367 E HA -0.260 4.090 4.350 0.000 0.000 0.195 367 E C 2.123 178.658 176.600 -0.108 0.000 1.000 367 E CA 1.677 58.065 56.400 -0.020 0.000 0.803 367 E CB -0.124 29.610 29.700 0.056 0.000 0.750 367 E HN 0.466 nan 8.360 nan 0.000 0.448 368 K N 0.084 120.435 120.400 -0.082 0.000 2.152 368 K HA -0.149 4.171 4.320 0.000 0.000 0.206 368 K C 2.260 178.769 176.600 -0.151 0.000 1.048 368 K CA 1.020 57.257 56.287 -0.083 0.000 0.933 368 K CB -0.054 32.428 32.500 -0.031 0.000 0.721 368 K HN 0.238 nan 8.250 nan 0.000 0.447 369 L N 0.593 121.657 121.223 -0.264 0.000 2.034 369 L HA -0.118 4.222 4.340 0.000 0.000 0.203 369 L C 2.010 178.693 176.870 -0.311 0.000 1.074 369 L CA 0.994 55.653 54.840 -0.302 0.000 0.748 369 L CB -0.076 41.733 42.059 -0.416 0.000 0.905 369 L HN 0.081 nan 8.230 nan 0.000 0.439 370 E N -0.295 119.612 120.200 -0.487 0.000 2.478 370 E HA 0.055 4.405 4.350 0.000 0.000 0.194 370 E C 1.478 177.929 176.600 -0.249 0.000 1.045 370 E CA 0.761 56.899 56.400 -0.436 0.000 0.868 370 E CB 0.393 29.629 29.700 -0.775 0.000 0.885 370 E HN 0.512 nan 8.360 nan 0.000 0.505 371 G N 0.354 109.034 108.800 -0.200 0.000 2.176 371 G HA2 -0.266 3.695 3.960 0.000 0.000 0.253 371 G HA3 -0.266 3.695 3.960 0.000 0.000 0.253 371 G C 0.238 175.111 174.900 -0.044 0.000 0.979 371 G CA 0.440 45.483 45.100 -0.095 0.000 0.641 371 G HN 0.161 nan 8.290 nan 0.000 0.530 372 V N 1.675 121.565 119.914 -0.040 0.000 2.851 372 V HA 0.576 4.696 4.120 0.000 0.000 0.307 372 V C -2.096 174.085 176.094 0.145 0.000 1.129 372 V CA -1.410 60.925 62.300 0.057 0.000 0.932 372 V CB 2.621 34.495 31.823 0.084 0.000 1.024 372 V HN 0.133 nan 8.190 nan 0.000 0.426 373 P HA 0.194 nan 4.420 nan 0.000 0.269 373 P C -0.268 177.166 177.300 0.223 0.000 1.215 373 P CA -0.131 63.086 63.100 0.196 0.000 0.780 373 P CB 0.879 32.654 31.700 0.126 0.000 0.898 374 L N 1.061 122.369 121.223 0.141 0.000 2.482 374 L HA 0.067 4.407 4.340 0.000 0.000 0.273 374 L C 1.250 178.130 176.870 0.017 0.000 1.228 374 L CA 0.083 54.893 54.840 -0.049 0.000 0.827 374 L CB -0.392 41.509 42.059 -0.263 0.000 1.099 374 L HN 0.408 nan 8.230 nan 0.000 0.494 375 T N 0.604 115.165 114.554 0.011 0.000 2.855 375 T HA -0.094 4.256 4.350 0.000 0.000 0.322 375 T C 0.836 175.561 174.700 0.041 0.000 1.088 375 T CA -0.200 61.940 62.100 0.068 0.000 1.104 375 T CB 0.339 69.236 68.868 0.049 0.000 0.996 375 T HN 0.429 nan 8.240 nan 0.000 0.549 376 F N 1.740 121.664 119.950 -0.042 0.000 2.161 376 F HA -0.089 4.438 4.527 0.000 0.000 0.300 376 F C 2.377 178.124 175.800 -0.087 0.000 1.089 376 F CA 1.483 59.449 58.000 -0.058 0.000 1.282 376 F CB -0.836 38.127 39.000 -0.061 0.000 1.010 376 F HN 0.698 nan 8.300 nan 0.000 0.485 377 A N 0.257 123.042 122.820 -0.059 0.000 1.892 377 A HA -0.139 4.181 4.320 0.000 0.000 0.218 377 A C 2.556 179.973 177.584 -0.278 0.000 1.188 377 A CA 1.982 53.916 52.037 -0.172 0.000 0.631 377 A CB -1.796 17.175 19.000 -0.049 0.000 0.822 377 A HN 0.498 nan 8.150 nan 0.000 0.447 378 G N -0.417 108.258 108.800 -0.208 0.000 2.453 378 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 378 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 378 G C 1.629 176.372 174.900 -0.263 0.000 1.201 378 G CA 1.144 46.104 45.100 -0.234 0.000 0.784 378 G HN 0.580 nan 8.290 nan 0.000 0.545 379 K N -0.041 120.204 120.400 -0.259 0.000 2.077 379 K HA -0.153 4.167 4.320 0.000 0.000 0.213 379 K C 2.425 178.865 176.600 -0.267 0.000 1.051 379 K CA 1.503 57.667 56.287 -0.205 0.000 0.929 379 K CB -0.357 31.998 32.500 -0.242 0.000 0.715 379 K HN 0.347 nan 8.250 nan 0.000 0.451 380 I N 0.982 121.240 120.570 -0.519 0.000 2.226 380 I HA -0.299 3.871 4.170 0.000 0.000 0.245 380 I C 2.267 178.093 176.117 -0.485 0.000 1.100 380 I CA 1.190 62.156 61.300 -0.557 0.000 1.374 380 I CB -0.311 37.157 38.000 -0.887 0.000 1.057 380 I HN 0.250 nan 8.210 nan 0.000 0.413 381 N N 0.651 119.080 118.700 -0.452 0.000 2.142 381 N HA -0.158 4.582 4.740 0.000 0.000 0.186 381 N C 1.940 177.328 175.510 -0.204 0.000 1.023 381 N CA 1.205 54.062 53.050 -0.321 0.000 0.852 381 N CB 0.065 38.421 38.487 -0.219 0.000 0.998 381 N HN 0.025 nan 8.380 nan 0.000 0.424 382 R N 0.773 121.162 120.500 -0.185 0.000 2.080 382 R HA -0.098 4.242 4.340 0.000 0.000 0.236 382 R C 2.241 178.379 176.300 -0.269 0.000 1.137 382 R CA 0.776 56.791 56.100 -0.142 0.000 0.943 382 R CB -1.513 28.768 30.300 -0.032 0.000 0.846 382 R HN 0.368 nan 8.270 nan 0.000 0.431 383 L N 0.556 121.497 121.223 -0.470 0.000 2.043 383 L HA -0.218 4.122 4.340 0.000 0.000 0.212 383 L C 2.257 178.780 176.870 -0.578 0.000 1.075 383 L CA 1.788 56.106 54.840 -0.870 0.000 0.752 383 L CB -0.423 40.955 42.059 -1.135 0.000 0.891 383 L HN 0.229 nan 8.230 nan 0.000 0.432 384 A N -0.002 122.709 122.820 -0.181 0.000 1.902 384 A HA -0.220 4.100 4.320 0.000 0.000 0.217 384 A C 2.088 179.670 177.584 -0.005 0.000 1.181 384 A CA 1.839 53.957 52.037 0.135 0.000 0.623 384 A CB -0.721 18.406 19.000 0.211 0.000 0.818 384 A HN 0.502 nan 8.150 nan 0.000 0.443 385 I N -1.270 119.260 120.570 -0.066 0.000 2.099 385 I HA -0.340 3.830 4.170 0.000 0.000 0.239 385 I C 2.699 178.766 176.117 -0.083 0.000 1.066 385 I CA 2.056 63.328 61.300 -0.047 0.000 1.324 385 I CB -0.345 37.627 38.000 -0.046 0.000 1.037 385 I HN 0.425 nan 8.210 nan 0.000 0.401 386 M N 0.369 119.863 119.600 -0.177 0.000 2.103 386 M HA -0.288 4.192 4.480 0.000 0.000 0.255 386 M C 2.234 178.420 176.300 -0.189 0.000 1.074 386 M CA 2.023 57.197 55.300 -0.210 0.000 1.090 386 M CB -0.145 32.191 32.600 -0.440 0.000 1.325 386 M HN 0.078 nan 8.290 nan 0.000 0.403 387 V N -0.371 119.358 119.914 -0.308 0.000 2.358 387 V HA -0.269 3.851 4.120 0.000 0.000 0.246 387 V C 2.340 178.453 176.094 0.032 0.000 1.047 387 V CA 2.225 64.432 62.300 -0.155 0.000 1.035 387 V CB -0.884 30.831 31.823 -0.179 0.000 0.658 387 V HN 0.523 nan 8.190 nan 0.000 0.452 388 R N 0.739 121.253 120.500 0.025 0.000 2.073 388 R HA -0.097 4.243 4.340 0.000 0.000 0.234 388 R C 2.004 178.334 176.300 0.050 0.000 1.134 388 R CA 1.535 57.664 56.100 0.049 0.000 0.952 388 R CB -0.710 29.618 30.300 0.047 0.000 0.850 388 R HN 0.525 nan 8.270 nan 0.000 0.433 389 G N -0.311 108.516 108.800 0.044 0.000 3.194 389 G HA2 -0.186 3.774 3.960 0.000 0.000 0.208 389 G HA3 -0.186 3.774 3.960 0.000 0.000 0.208 389 G C 0.414 175.362 174.900 0.079 0.000 1.240 389 G CA 0.407 45.538 45.100 0.052 0.000 1.044 389 G HN 0.458 nan 8.290 nan 0.000 0.495 390 N N -1.132 117.626 118.700 0.097 0.000 2.081 390 N HA 0.126 4.866 4.740 0.000 0.000 0.230 390 N C 1.568 177.121 175.510 0.072 0.000 1.351 390 N CA -0.395 52.717 53.050 0.103 0.000 0.840 390 N CB -0.015 38.602 38.487 0.218 0.000 1.189 390 N HN 0.123 nan 8.380 nan 0.000 0.503 391 L N 0.371 121.631 121.223 0.062 0.000 2.012 391 L HA -0.092 4.248 4.340 0.000 0.000 0.210 391 L C 2.189 179.078 176.870 0.031 0.000 1.073 391 L CA 1.769 56.637 54.840 0.047 0.000 0.748 391 L CB -0.495 41.589 42.059 0.041 0.000 0.891 391 L HN 0.311 nan 8.230 nan 0.000 0.431 392 A N -0.026 122.809 122.820 0.025 0.000 1.881 392 A HA -0.365 3.955 4.320 0.000 0.000 0.219 392 A C 2.426 180.015 177.584 0.009 0.000 1.215 392 A CA 2.590 54.635 52.037 0.015 0.000 0.648 392 A CB -1.140 17.868 19.000 0.012 0.000 0.832 392 A HN 0.584 nan 8.150 nan 0.000 0.455 393 A N -0.542 122.281 122.820 0.006 0.000 1.851 393 A HA 0.120 4.440 4.320 0.000 0.000 0.216 393 A C 2.592 180.174 177.584 -0.004 0.000 1.195 393 A CA 2.681 54.713 52.037 -0.007 0.000 0.622 393 A CB -1.319 17.666 19.000 -0.025 0.000 0.831 393 A HN 1.381 nan 8.150 nan 0.000 0.444 394 A N -1.110 121.715 122.820 0.009 0.000 1.986 394 A HA -0.204 4.116 4.320 0.000 0.000 0.220 394 A C 2.165 179.757 177.584 0.013 0.000 1.171 394 A CA 2.156 54.203 52.037 0.015 0.000 0.640 394 A CB -0.548 18.475 19.000 0.038 0.000 0.811 394 A HN 0.460 nan 8.150 nan 0.000 0.451 395 M N -0.712 118.896 119.600 0.013 0.000 2.080 395 M HA -0.202 4.278 4.480 0.000 0.000 0.260 395 M C 2.256 178.558 176.300 0.005 0.000 1.068 395 M CA 1.806 57.112 55.300 0.010 0.000 1.109 395 M CB -1.421 31.184 32.600 0.009 0.000 1.342 395 M HN 0.578 nan 8.290 nan 0.000 0.405 396 Q N -1.691 118.110 119.800 0.001 0.000 2.096 396 Q HA 0.026 4.366 4.340 0.000 0.000 0.197 396 Q C 1.773 177.771 176.000 -0.004 0.000 0.964 396 Q CA 1.335 57.136 55.803 -0.002 0.000 0.838 396 Q CB 0.154 28.889 28.738 -0.005 0.000 0.906 396 Q HN 0.707 nan 8.270 nan 0.000 0.444 397 G N -1.026 107.770 108.800 -0.006 0.000 4.073 397 G HA2 -0.060 3.900 3.960 0.000 0.000 0.183 397 G HA3 -0.060 3.900 3.960 0.000 0.000 0.183 397 G C -0.360 174.532 174.900 -0.013 0.000 0.873 397 G CA -0.602 44.494 45.100 -0.007 0.000 0.937 397 G HN 0.039 nan 8.290 nan 0.000 0.344 398 L N 2.924 124.133 121.223 -0.023 0.000 2.752 398 L HA 0.367 4.707 4.340 0.000 0.000 0.251 398 L C 0.204 177.050 176.870 -0.040 0.000 1.436 398 L CA 0.138 54.952 54.840 -0.043 0.000 1.181 398 L CB -0.378 41.643 42.059 -0.062 0.000 1.414 398 L HN 0.277 nan 8.230 nan 0.000 0.448 399 L N 1.935 123.148 121.223 -0.016 0.000 2.265 399 L HA 0.690 5.030 4.340 0.000 0.000 0.288 399 L C 0.184 177.063 176.870 0.014 0.000 1.058 399 L CA -0.330 54.517 54.840 0.011 0.000 0.809 399 L CB 0.823 42.896 42.059 0.023 0.000 1.179 399 L HN 0.369 nan 8.230 nan 0.000 0.429 400 A N 5.848 128.699 122.820 0.052 0.000 2.357 400 A HA 0.684 5.005 4.320 0.000 0.000 0.295 400 A C -1.562 176.166 177.584 0.240 0.000 1.121 400 A CA -0.442 51.658 52.037 0.104 0.000 0.742 400 A CB 0.901 19.863 19.000 -0.063 0.000 1.181 400 A HN 0.608 nan 8.150 nan 0.000 0.454 401 L N 5.373 126.695 121.223 0.165 0.000 2.345 401 L HA 0.559 4.899 4.340 0.000 0.000 0.274 401 L C -2.266 174.666 176.870 0.104 0.000 0.999 401 L CA -1.595 53.325 54.840 0.132 0.000 0.849 401 L CB 2.007 44.131 42.059 0.108 0.000 1.220 401 L HN 0.486 nan 8.230 nan 0.000 0.422 402 P HA 0.278 nan 4.420 nan 0.000 0.278 402 P C -1.328 176.015 177.300 0.072 0.000 1.258 402 P CA -0.553 62.518 63.100 -0.049 0.000 0.811 402 P CB 1.723 33.184 31.700 -0.399 0.000 1.063 403 L N 1.506 122.786 121.223 0.095 0.000 2.482 403 L HA 0.386 4.726 4.340 0.000 0.000 0.269 403 L C -1.255 175.722 176.870 0.177 0.000 0.967 403 L CA -1.133 53.816 54.840 0.182 0.000 0.851 403 L CB 1.769 43.917 42.059 0.149 0.000 1.242 403 L HN 0.201 nan 8.230 nan 0.000 0.404 404 L N 4.819 126.195 121.223 0.254 0.000 2.295 404 L HA 0.814 5.154 4.340 0.000 0.000 0.285 404 L C -0.344 176.687 176.870 0.268 0.000 1.035 404 L CA 0.065 55.056 54.840 0.252 0.000 0.806 404 L CB 1.535 43.773 42.059 0.299 0.000 1.214 404 L HN 0.636 nan 8.230 nan 0.000 0.426 405 A N 3.343 126.316 122.820 0.255 0.000 2.356 405 A HA 0.947 5.267 4.320 0.000 0.000 0.310 405 A C -0.321 177.427 177.584 0.274 0.000 1.075 405 A CA 0.159 52.340 52.037 0.241 0.000 0.746 405 A CB 1.348 20.462 19.000 0.190 0.000 1.221 405 A HN 0.955 nan 8.150 nan 0.000 0.443 406 G N -0.508 108.438 108.800 0.243 0.000 2.649 406 G HA2 0.519 4.479 3.960 0.000 0.000 0.290 406 G HA3 0.519 4.479 3.960 0.000 0.000 0.290 406 G C -2.170 172.738 174.900 0.013 0.000 1.426 406 G CA -0.417 44.820 45.100 0.227 0.000 0.794 406 G HN 0.890 nan 8.290 nan 0.000 0.483 407 Y N 0.980 121.235 120.300 -0.075 0.000 2.338 407 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 407 Y C -0.690 175.026 175.900 -0.307 0.000 0.965 407 Y CA -0.856 57.148 58.100 -0.159 0.000 1.208 407 Y CB 1.874 40.361 38.460 0.045 0.000 1.132 407 Y HN 0.468 nan 8.280 nan 0.000 0.469 408 D N 6.376 126.351 120.400 -0.707 0.000 2.359 408 D HA 0.048 4.688 4.640 0.000 0.000 0.250 408 D C 1.350 177.351 176.300 -0.499 0.000 1.264 408 D CA 0.020 53.692 54.000 -0.546 0.000 0.911 408 D CB 0.335 40.831 40.800 -0.506 0.000 1.056 408 D HN 0.704 nan 8.370 nan 0.000 0.499 409 I N 0.470 120.791 120.570 -0.414 0.000 2.850 409 I HA -0.132 4.038 4.170 0.000 0.000 0.266 409 I C 0.606 176.631 176.117 -0.154 0.000 1.257 409 I CA 1.113 62.229 61.300 -0.307 0.000 1.465 409 I CB -0.338 37.348 38.000 -0.524 0.000 1.091 409 I HN 0.367 nan 8.210 nan 0.000 0.467 410 H N 1.046 120.027 119.070 -0.148 0.000 2.652 410 H HA 0.511 5.067 4.556 0.000 0.000 0.274 410 H C 1.308 176.569 175.328 -0.112 0.000 1.021 410 H CA -0.255 55.735 56.048 -0.096 0.000 1.187 410 H CB 0.405 30.133 29.762 -0.056 0.000 1.505 410 H HN 0.437 nan 8.280 nan 0.000 0.530 411 A N 0.646 123.415 122.820 -0.085 0.000 2.520 411 A HA 0.027 4.347 4.320 0.000 0.000 0.235 411 A C 1.373 178.911 177.584 -0.076 0.000 1.065 411 A CA 0.112 52.074 52.037 -0.124 0.000 0.764 411 A CB 0.367 19.212 19.000 -0.259 0.000 1.002 411 A HN 0.346 nan 8.150 nan 0.000 0.502 412 S N 0.282 115.947 115.700 -0.058 0.000 2.354 412 S HA -0.155 4.315 4.470 0.000 0.000 0.219 412 S C 0.886 175.463 174.600 -0.038 0.000 1.035 412 S CA 1.931 60.109 58.200 -0.037 0.000 1.037 412 S CB -0.287 62.896 63.200 -0.029 0.000 0.956 412 S HN 0.944 nan 8.310 nan 0.000 0.428 413 D N 2.028 122.398 120.400 -0.050 0.000 2.428 413 D HA 0.282 4.923 4.640 0.000 0.000 0.221 413 D C -2.701 173.558 176.300 -0.067 0.000 1.123 413 D CA -2.424 51.551 54.000 -0.042 0.000 0.869 413 D CB 1.138 41.919 40.800 -0.032 0.000 1.032 413 D HN -0.004 nan 8.370 nan 0.000 0.506 414 P HA 0.048 nan 4.420 nan 0.000 0.262 414 P C -0.219 177.102 177.300 0.035 0.000 1.647 414 P CA 0.398 63.483 63.100 -0.025 0.000 0.865 414 P CB 0.046 31.783 31.700 0.062 0.000 1.834 415 Q N -1.387 118.400 119.800 -0.022 0.000 2.040 415 Q HA 0.180 4.520 4.340 0.000 0.000 0.212 415 Q C 0.398 176.368 176.000 -0.051 0.000 0.766 415 Q CA 0.204 56.007 55.803 0.000 0.000 0.967 415 Q CB 0.737 29.483 28.738 0.014 0.000 1.202 415 Q HN 0.040 nan 8.270 nan 0.000 0.446 416 S N -0.578 115.060 115.700 -0.103 0.000 2.701 416 S HA 0.254 4.724 4.470 0.000 0.000 0.242 416 S C 1.001 175.461 174.600 -0.232 0.000 1.025 416 S CA 0.327 58.453 58.200 -0.123 0.000 1.016 416 S CB 1.110 64.260 63.200 -0.083 0.000 0.977 416 S HN 0.345 nan 8.310 nan 0.000 0.546 417 A N 1.557 124.146 122.820 -0.384 0.000 2.248 417 A HA 0.355 4.675 4.320 0.000 0.000 0.210 417 A C 1.318 178.459 177.584 -0.738 0.000 1.174 417 A CA 0.455 52.053 52.037 -0.732 0.000 0.750 417 A CB -0.647 17.555 19.000 -1.329 0.000 0.780 417 A HN 0.444 nan 8.150 nan 0.000 0.478 418 G N -0.167 108.402 108.800 -0.386 0.000 2.378 418 G HA2 0.462 4.422 3.960 0.000 0.000 0.255 418 G HA3 0.462 4.422 3.960 0.000 0.000 0.255 418 G C -0.251 174.529 174.900 -0.199 0.000 1.270 418 G CA -0.305 44.671 45.100 -0.207 0.000 0.876 418 G HN 0.310 nan 8.290 nan 0.000 0.521 419 R N 0.833 121.224 120.500 -0.182 0.000 2.621 419 R HA 0.610 4.950 4.340 0.000 0.000 0.292 419 R C -0.597 175.746 176.300 0.070 0.000 0.969 419 R CA -0.612 55.414 56.100 -0.123 0.000 0.887 419 R CB 2.071 32.119 30.300 -0.420 0.000 1.180 419 R HN 0.468 nan 8.270 nan 0.000 0.450 420 I N 2.830 123.471 120.570 0.119 0.000 2.478 420 I HA 0.416 4.586 4.170 0.000 0.000 0.287 420 I C -0.940 175.280 176.117 0.173 0.000 1.042 420 I CA -1.013 60.382 61.300 0.158 0.000 1.067 420 I CB 2.117 40.188 38.000 0.118 0.000 1.233 420 I HN 0.186 nan 8.210 nan 0.000 0.431 421 V N 4.662 124.704 119.914 0.213 0.000 2.407 421 V HA 0.417 4.537 4.120 0.000 0.000 0.291 421 V C 0.167 176.360 176.094 0.165 0.000 1.018 421 V CA -0.636 61.760 62.300 0.160 0.000 0.842 421 V CB 1.508 33.415 31.823 0.141 0.000 0.996 421 V HN 0.826 nan 8.190 nan 0.000 0.426 422 S N 4.016 119.758 115.700 0.069 0.000 2.617 422 S HA 0.841 5.311 4.470 0.000 0.000 0.283 422 S C -0.953 173.646 174.600 -0.001 0.000 1.189 422 S CA -0.481 57.786 58.200 0.112 0.000 1.036 422 S CB 1.369 64.602 63.200 0.055 0.000 1.014 422 S HN 0.349 nan 8.310 nan 0.000 0.522 423 F N 0.383 120.369 119.950 0.059 0.000 2.561 423 F HA 0.488 5.015 4.527 0.000 0.000 0.321 423 F C 0.111 175.934 175.800 0.039 0.000 1.065 423 F CA -0.792 57.245 58.000 0.061 0.000 0.934 423 F CB 1.896 40.901 39.000 0.008 0.000 1.215 423 F HN 0.602 nan 8.300 nan 0.000 0.471 424 D N 1.102 121.631 120.400 0.216 0.000 2.168 424 D HA 0.450 5.090 4.640 0.000 0.000 0.246 424 D C 0.805 177.186 176.300 0.135 0.000 1.050 424 D CA -0.114 53.956 54.000 0.116 0.000 0.857 424 D CB 2.024 42.850 40.800 0.044 0.000 1.169 424 D HN 0.608 nan 8.370 nan 0.000 0.453 425 A N 3.528 126.406 122.820 0.096 0.000 2.009 425 A HA -0.192 4.128 4.320 0.000 0.000 0.222 425 A C 1.902 179.533 177.584 0.079 0.000 1.175 425 A CA 2.399 54.487 52.037 0.086 0.000 0.651 425 A CB -0.600 18.437 19.000 0.061 0.000 0.815 425 A HN 0.623 nan 8.150 nan 0.000 0.459 426 A N -2.703 120.157 122.820 0.066 0.000 2.123 426 A HA 0.421 4.741 4.320 0.000 0.000 0.214 426 A C 1.770 179.398 177.584 0.074 0.000 1.152 426 A CA 1.361 53.431 52.037 0.055 0.000 0.728 426 A CB -0.434 18.584 19.000 0.030 0.000 0.814 426 A HN 1.914 nan 8.150 nan 0.000 0.464 427 G N -2.253 106.615 108.800 0.114 0.000 2.164 427 G HA2 0.120 4.080 3.960 0.000 0.000 0.154 427 G HA3 0.120 4.080 3.960 0.000 0.000 0.154 427 G C 0.569 175.605 174.900 0.225 0.000 1.014 427 G CA 0.026 45.229 45.100 0.172 0.000 0.683 427 G HN 1.154 nan 8.290 nan 0.000 0.500 428 G N -0.217 108.657 108.800 0.122 0.000 2.580 428 G HA2 0.622 4.582 3.960 0.000 0.000 0.278 428 G HA3 0.622 4.582 3.960 0.000 0.000 0.278 428 G C 0.143 175.028 174.900 -0.025 0.000 1.212 428 G CA -0.093 44.994 45.100 -0.022 0.000 0.939 428 G HN 1.240 nan 8.290 nan 0.000 0.513 429 W N -0.171 120.946 121.300 -0.305 0.000 3.707 429 W HA 0.410 5.070 4.660 0.000 0.000 0.294 429 W C -1.632 174.694 176.519 -0.322 0.000 1.248 429 W CA -1.211 55.811 57.345 -0.539 0.000 1.217 429 W CB 0.456 29.350 29.460 -0.944 0.000 1.306 429 W HN 0.411 nan 8.180 nan 0.000 0.532 430 N N 3.353 121.991 118.700 -0.104 0.000 2.346 430 N HA 0.426 5.166 4.740 0.000 0.000 0.289 430 N C -0.638 174.916 175.510 0.073 0.000 1.027 430 N CA -0.723 52.285 53.050 -0.071 0.000 0.864 430 N CB 2.638 41.058 38.487 -0.112 0.000 1.370 430 N HN 0.401 nan 8.380 nan 0.000 0.481 431 I N 1.875 122.542 120.570 0.162 0.000 2.581 431 I HA -0.051 4.119 4.170 0.000 0.000 0.285 431 I C 1.782 177.946 176.117 0.078 0.000 1.129 431 I CA -0.043 61.351 61.300 0.157 0.000 1.397 431 I CB 0.620 38.738 38.000 0.198 0.000 1.399 431 I HN 0.385 nan 8.210 nan 0.000 0.537 432 E N 5.472 125.713 120.200 0.067 0.000 2.077 432 E HA -0.205 4.145 4.350 0.000 0.000 0.193 432 E C 0.699 177.318 176.600 0.033 0.000 0.989 432 E CA 0.816 57.237 56.400 0.034 0.000 0.800 432 E CB -0.109 29.610 29.700 0.032 0.000 0.746 432 E HN 0.784 nan 8.360 nan 0.000 0.452 433 E N 0.323 120.551 120.200 0.047 0.000 2.160 433 E HA -0.287 4.063 4.350 0.000 0.000 0.180 433 E C 0.208 176.842 176.600 0.057 0.000 1.452 433 E CA 0.953 57.381 56.400 0.047 0.000 0.683 433 E CB -1.493 28.230 29.700 0.037 0.000 1.072 433 E HN 0.383 nan 8.360 nan 0.000 0.332 434 E N -1.079 119.165 120.200 0.074 0.000 2.594 434 E HA 0.129 4.479 4.350 0.000 0.000 0.173 434 E C 1.088 177.757 176.600 0.114 0.000 0.905 434 E CA 0.407 56.870 56.400 0.105 0.000 1.344 434 E CB 0.165 29.921 29.700 0.092 0.000 1.156 434 E HN 0.589 nan 8.360 nan 0.000 0.578 435 G N 1.276 110.127 108.800 0.085 0.000 2.498 435 G HA2 -0.325 3.635 3.960 0.000 0.000 0.229 435 G HA3 -0.325 3.635 3.960 0.000 0.000 0.229 435 G C -0.240 174.655 174.900 -0.007 0.000 1.156 435 G CA 0.852 45.962 45.100 0.018 0.000 0.680 435 G HN 0.297 nan 8.290 nan 0.000 0.512 436 Y N 0.270 120.375 120.300 -0.325 0.000 2.499 436 Y HA 0.925 5.475 4.550 0.000 0.000 0.347 436 Y C -0.442 175.404 175.900 -0.090 0.000 0.987 436 Y CA -2.825 55.155 58.100 -0.200 0.000 1.044 436 Y CB 1.411 39.703 38.460 -0.279 0.000 1.245 436 Y HN 0.468 nan 8.280 nan 0.000 0.461 437 Q N 1.563 121.347 119.800 -0.027 0.000 2.435 437 Q HA 0.871 5.212 4.340 0.000 0.000 0.282 437 Q C -2.128 173.860 176.000 -0.020 0.000 1.020 437 Q CA -0.348 55.398 55.803 -0.096 0.000 0.820 437 Q CB 2.548 31.272 28.738 -0.023 0.000 1.436 437 Q HN 1.264 nan 8.270 nan 0.000 0.395 438 A N 1.203 124.003 122.820 -0.033 0.000 2.549 438 A HA 0.812 5.133 4.320 0.000 0.000 0.297 438 A C -1.431 176.166 177.584 0.022 0.000 1.061 438 A CA -0.078 51.971 52.037 0.019 0.000 0.690 438 A CB 1.429 20.445 19.000 0.027 0.000 1.287 438 A HN 1.220 nan 8.150 nan 0.000 0.402 439 V N -0.685 119.259 119.914 0.051 0.000 2.709 439 V HA 1.038 5.158 4.120 0.000 0.000 0.308 439 V C 0.140 176.270 176.094 0.060 0.000 1.062 439 V CA 0.230 62.562 62.300 0.053 0.000 0.901 439 V CB 0.832 32.700 31.823 0.074 0.000 1.003 439 V HN 2.746 nan 8.190 nan 0.000 0.425 440 G N 2.602 111.433 108.800 0.052 0.000 2.359 440 G HA2 0.182 4.142 3.960 0.000 0.000 0.303 440 G HA3 0.182 4.142 3.960 0.000 0.000 0.303 440 G C 0.238 175.173 174.900 0.058 0.000 1.293 440 G CA -0.061 45.073 45.100 0.058 0.000 0.964 440 G HN 1.170 nan 8.290 nan 0.000 0.531 441 S N -0.602 115.137 115.700 0.065 0.000 2.387 441 S HA 0.000 4.471 4.470 0.000 0.000 0.230 441 S C 1.925 176.598 174.600 0.122 0.000 1.035 441 S CA 2.303 60.548 58.200 0.076 0.000 1.014 441 S CB -0.164 63.078 63.200 0.068 0.000 0.836 441 S HN 1.847 nan 8.310 nan 0.000 0.466 442 G N 0.478 109.369 108.800 0.151 0.000 3.969 442 G HA2 0.285 4.245 3.960 0.000 0.000 0.291 442 G HA3 0.285 4.245 3.960 0.000 0.000 0.291 442 G C 1.019 176.054 174.900 0.224 0.000 1.016 442 G CA 0.446 45.723 45.100 0.296 0.000 0.819 442 G HN 0.493 nan 8.290 nan 0.000 0.493 443 S N 0.425 116.186 115.700 0.102 0.000 2.370 443 S HA -0.120 4.350 4.470 0.000 0.000 0.226 443 S C 2.209 176.813 174.600 0.006 0.000 1.033 443 S CA 0.655 58.889 58.200 0.057 0.000 1.011 443 S CB -0.320 62.895 63.200 0.025 0.000 0.852 443 S HN 0.154 nan 8.310 nan 0.000 0.457 444 L N 0.209 121.381 121.223 -0.085 0.000 2.051 444 L HA -0.107 4.234 4.340 0.000 0.000 0.214 444 L C 2.206 178.932 176.870 -0.241 0.000 1.076 444 L CA 2.009 56.711 54.840 -0.229 0.000 0.758 444 L CB -1.238 40.579 42.059 -0.402 0.000 0.890 444 L HN 0.331 nan 8.230 nan 0.000 0.433 445 F N -0.301 119.656 119.950 0.012 0.000 2.098 445 F HA -0.046 4.481 4.527 0.000 0.000 0.294 445 F C 2.624 178.449 175.800 0.041 0.000 1.107 445 F CA 1.081 59.095 58.000 0.023 0.000 1.234 445 F CB -1.245 37.764 39.000 0.015 0.000 1.002 445 F HN 0.105 nan 8.300 nan 0.000 0.472 446 A N 0.758 123.722 122.820 0.239 0.000 1.869 446 A HA -0.272 4.048 4.320 0.000 0.000 0.218 446 A C 2.272 179.948 177.584 0.153 0.000 1.203 446 A CA 2.194 54.335 52.037 0.174 0.000 0.638 446 A CB -0.904 18.181 19.000 0.142 0.000 0.831 446 A HN 0.322 nan 8.150 nan 0.000 0.450 447 K N -0.642 119.805 120.400 0.077 0.000 2.127 447 K HA -0.174 4.147 4.320 0.000 0.000 0.208 447 K C 2.364 179.034 176.600 0.116 0.000 1.047 447 K CA 1.596 57.886 56.287 0.006 0.000 0.927 447 K CB -0.312 32.097 32.500 -0.152 0.000 0.716 447 K HN 0.471 nan 8.250 nan 0.000 0.450 448 S N 0.333 116.092 115.700 0.097 0.000 2.436 448 S HA -0.080 4.390 4.470 0.000 0.000 0.228 448 S C 2.063 176.756 174.600 0.156 0.000 1.014 448 S CA 1.353 59.620 58.200 0.111 0.000 0.950 448 S CB -0.025 63.212 63.200 0.062 0.000 0.784 448 S HN 0.427 nan 8.310 nan 0.000 0.504 449 S N 0.987 116.791 115.700 0.173 0.000 2.356 449 S HA 0.039 4.509 4.470 0.000 0.000 0.219 449 S C 2.007 176.707 174.600 0.167 0.000 1.036 449 S CA 0.895 59.191 58.200 0.161 0.000 0.965 449 S CB -0.663 62.633 63.200 0.162 0.000 0.864 449 S HN 0.561 nan 8.310 nan 0.000 0.471 450 M N 1.267 120.993 119.600 0.209 0.000 2.426 450 M HA -0.107 4.373 4.480 0.000 0.000 0.261 450 M C 2.089 178.464 176.300 0.124 0.000 1.068 450 M CA 1.425 56.852 55.300 0.212 0.000 1.066 450 M CB -0.201 32.603 32.600 0.340 0.000 1.399 450 M HN 0.456 nan 8.290 nan 0.000 0.449 451 K N 0.069 120.629 120.400 0.266 0.000 2.057 451 K HA -0.173 4.147 4.320 0.000 0.000 0.206 451 K C 1.724 178.364 176.600 0.067 0.000 1.050 451 K CA 1.169 57.567 56.287 0.184 0.000 0.935 451 K CB 0.161 32.816 32.500 0.259 0.000 0.715 451 K HN 0.192 nan 8.250 nan 0.000 0.439 452 K N 0.669 121.123 120.400 0.089 0.000 2.076 452 K HA -0.021 4.299 4.320 0.000 0.000 0.204 452 K C 1.807 178.440 176.600 0.055 0.000 1.051 452 K CA 0.954 57.281 56.287 0.068 0.000 0.949 452 K CB -0.085 32.457 32.500 0.071 0.000 0.726 452 K HN 0.248 nan 8.250 nan 0.000 0.443 453 L N 0.327 121.590 121.223 0.067 0.000 2.645 453 L HA 0.068 4.408 4.340 0.000 0.000 0.234 453 L C 1.637 178.552 176.870 0.074 0.000 1.165 453 L CA -0.059 54.818 54.840 0.061 0.000 0.944 453 L CB -0.381 41.722 42.059 0.074 0.000 1.149 453 L HN -0.011 nan 8.230 nan 0.000 0.446 454 Y N 1.225 121.453 120.300 -0.120 0.000 2.314 454 Y HA -0.185 4.365 4.550 0.000 0.000 0.294 454 Y C 2.814 178.656 175.900 -0.096 0.000 1.119 454 Y CA 0.800 58.798 58.100 -0.170 0.000 1.179 454 Y CB -0.145 38.093 38.460 -0.371 0.000 1.025 454 Y HN 0.318 nan 8.280 nan 0.000 0.541 455 S N -0.036 115.593 115.700 -0.119 0.000 2.380 455 S HA -0.348 4.122 4.470 0.000 0.000 0.229 455 S C 1.739 176.239 174.600 -0.167 0.000 1.043 455 S CA 1.837 59.945 58.200 -0.154 0.000 1.038 455 S CB -0.872 62.290 63.200 -0.063 0.000 0.872 455 S HN 0.676 nan 8.310 nan 0.000 0.456 456 Q N 0.765 120.499 119.800 -0.110 0.000 2.508 456 Q HA 0.106 4.446 4.340 0.000 0.000 0.214 456 Q C -0.054 175.880 176.000 -0.110 0.000 0.979 456 Q CA 0.424 56.176 55.803 -0.085 0.000 0.911 456 Q CB -0.375 28.338 28.738 -0.041 0.000 0.969 456 Q HN 0.452 nan 8.270 nan 0.000 0.504 457 V N 0.822 120.621 119.914 -0.192 0.000 2.470 457 V HA -0.017 4.103 4.120 0.000 0.000 0.276 457 V C 0.819 176.827 176.094 -0.143 0.000 1.040 457 V CA 0.728 62.926 62.300 -0.170 0.000 1.008 457 V CB 1.283 32.961 31.823 -0.241 0.000 0.990 457 V HN 0.196 nan 8.190 nan 0.000 0.477 458 T N 2.444 116.951 114.554 -0.078 0.000 3.115 458 T HA 0.152 4.502 4.350 0.000 0.000 0.256 458 T C 0.195 174.894 174.700 -0.002 0.000 0.970 458 T CA 0.434 62.506 62.100 -0.047 0.000 1.010 458 T CB 0.363 69.199 68.868 -0.052 0.000 1.151 458 T HN 0.934 nan 8.240 nan 0.000 0.479 459 D N -1.078 119.286 120.400 -0.060 0.000 2.768 459 D HA 0.309 4.949 4.640 0.000 0.000 0.327 459 D C 1.258 177.246 176.300 -0.521 0.000 1.302 459 D CA -0.019 53.919 54.000 -0.104 0.000 0.897 459 D CB 0.749 41.508 40.800 -0.069 0.000 1.420 459 D HN 0.111 nan 8.370 nan 0.000 0.494 460 G N 0.499 108.839 108.800 -0.767 0.000 2.812 460 G HA2 -0.396 3.564 3.960 0.000 0.000 0.218 460 G HA3 -0.396 3.564 3.960 0.000 0.000 0.218 460 G C 1.031 175.635 174.900 -0.493 0.000 1.287 460 G CA 2.078 46.612 45.100 -0.943 0.000 0.796 460 G HN 0.681 nan 8.290 nan 0.000 0.649 461 D N -0.508 119.734 120.400 -0.264 0.000 2.158 461 D HA -0.149 4.491 4.640 0.000 0.000 0.197 461 D C 2.665 178.877 176.300 -0.148 0.000 0.995 461 D CA 1.719 55.621 54.000 -0.164 0.000 0.846 461 D CB -0.308 40.425 40.800 -0.111 0.000 0.941 461 D HN 0.261 nan 8.370 nan 0.000 0.456 462 S N -1.145 114.458 115.700 -0.162 0.000 2.351 462 S HA -0.129 4.341 4.470 0.000 0.000 0.220 462 S C 2.224 176.766 174.600 -0.098 0.000 1.035 462 S CA 1.987 60.117 58.200 -0.116 0.000 1.031 462 S CB -0.926 62.210 63.200 -0.107 0.000 0.928 462 S HN 0.390 nan 8.310 nan 0.000 0.433 463 G N 1.514 110.231 108.800 -0.138 0.000 2.418 463 G HA2 -0.147 3.814 3.960 0.000 0.000 0.217 463 G HA3 -0.147 3.814 3.960 0.000 0.000 0.217 463 G C 1.515 176.415 174.900 -0.001 0.000 1.158 463 G CA 0.913 45.994 45.100 -0.032 0.000 0.771 463 G HN 0.530 nan 8.290 nan 0.000 0.545 464 L N 1.025 122.210 121.223 -0.062 0.000 2.081 464 L HA -0.182 4.158 4.340 0.000 0.000 0.212 464 L C 3.174 180.046 176.870 0.003 0.000 1.080 464 L CA 2.299 57.129 54.840 -0.018 0.000 0.754 464 L CB -0.215 41.813 42.059 -0.052 0.000 0.893 464 L HN 0.447 nan 8.230 nan 0.000 0.433 465 R N -1.190 119.300 120.500 -0.017 0.000 2.096 465 R HA -0.117 4.223 4.340 0.000 0.000 0.235 465 R C 1.792 178.108 176.300 0.026 0.000 1.127 465 R CA 1.774 57.870 56.100 -0.007 0.000 0.968 465 R CB -1.024 29.261 30.300 -0.026 0.000 0.861 465 R HN 0.244 nan 8.270 nan 0.000 0.440 466 V N 1.606 121.546 119.914 0.043 0.000 2.427 466 V HA -0.161 3.959 4.120 0.000 0.000 0.248 466 V C 2.763 178.922 176.094 0.108 0.000 1.051 466 V CA 1.736 64.084 62.300 0.080 0.000 1.048 466 V CB -0.790 31.096 31.823 0.106 0.000 0.666 466 V HN 0.579 nan 8.190 nan 0.000 0.456 467 A N 0.348 123.233 122.820 0.108 0.000 1.851 467 A HA -0.197 4.123 4.320 0.000 0.000 0.216 467 A C 2.373 180.025 177.584 0.113 0.000 1.195 467 A CA 2.387 54.496 52.037 0.119 0.000 0.622 467 A CB -0.935 18.132 19.000 0.112 0.000 0.831 467 A HN 0.332 nan 8.150 nan 0.000 0.444 468 V N 0.094 120.063 119.914 0.092 0.000 2.594 468 V HA -0.252 3.868 4.120 0.000 0.000 0.253 468 V C 2.447 178.618 176.094 0.128 0.000 1.069 468 V CA 2.310 64.670 62.300 0.101 0.000 1.082 468 V CB -0.772 31.091 31.823 0.067 0.000 0.680 468 V HN 0.764 nan 8.190 nan 0.000 0.469 469 E N 0.069 120.334 120.200 0.109 0.000 2.112 469 E HA -0.122 4.228 4.350 0.000 0.000 0.190 469 E C 2.262 178.973 176.600 0.185 0.000 0.979 469 E CA 0.988 57.466 56.400 0.130 0.000 0.814 469 E CB -0.149 29.600 29.700 0.080 0.000 0.762 469 E HN 0.576 nan 8.360 nan 0.000 0.460 470 A N 1.254 124.170 122.820 0.160 0.000 1.858 470 A HA -0.153 4.167 4.320 0.000 0.000 0.216 470 A C 2.176 179.854 177.584 0.157 0.000 1.190 470 A CA 1.071 53.206 52.037 0.164 0.000 0.617 470 A CB -0.782 18.316 19.000 0.162 0.000 0.827 470 A HN 0.300 nan 8.150 nan 0.000 0.443 471 L N -1.939 119.374 121.223 0.149 0.000 2.081 471 L HA -0.257 4.083 4.340 0.000 0.000 0.212 471 L C 2.626 179.573 176.870 0.129 0.000 1.080 471 L CA 2.148 57.065 54.840 0.129 0.000 0.754 471 L CB -0.718 41.417 42.059 0.126 0.000 0.893 471 L HN 0.654 nan 8.230 nan 0.000 0.433 472 Y N 0.882 121.215 120.300 0.055 0.000 2.163 472 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 472 Y C 2.411 178.323 175.900 0.020 0.000 1.136 472 Y CA 1.648 59.771 58.100 0.039 0.000 1.147 472 Y CB -0.112 38.375 38.460 0.045 0.000 0.987 472 Y HN 0.160 nan 8.280 nan 0.000 0.509 473 D N 0.202 120.686 120.400 0.139 0.000 2.144 473 D HA -0.184 4.457 4.640 0.000 0.000 0.199 473 D C 2.210 178.475 176.300 -0.059 0.000 0.984 473 D CA 1.330 55.359 54.000 0.049 0.000 0.834 473 D CB -0.389 40.497 40.800 0.142 0.000 0.955 473 D HN 0.507 nan 8.370 nan 0.000 0.465 474 A N 1.380 124.201 122.820 0.002 0.000 1.835 474 A HA -0.090 4.230 4.320 0.000 0.000 0.215 474 A C 2.364 179.849 177.584 -0.165 0.000 1.199 474 A CA 2.468 54.503 52.037 -0.003 0.000 0.615 474 A CB -1.026 18.027 19.000 0.088 0.000 0.838 474 A HN 0.226 nan 8.150 nan 0.000 0.444 475 A N -0.668 122.063 122.820 -0.149 0.000 2.084 475 A HA -0.221 4.099 4.320 0.000 0.000 0.221 475 A C 1.683 179.097 177.584 -0.284 0.000 1.161 475 A CA 2.238 54.162 52.037 -0.189 0.000 0.653 475 A CB -0.738 18.166 19.000 -0.160 0.000 0.802 475 A HN 0.566 nan 8.150 nan 0.000 0.457 476 D N -1.383 118.794 120.400 -0.372 0.000 2.347 476 D HA -0.025 4.615 4.640 0.000 0.000 0.215 476 D C 0.880 176.971 176.300 -0.349 0.000 0.976 476 D CA 1.015 54.791 54.000 -0.375 0.000 0.884 476 D CB 0.133 40.690 40.800 -0.405 0.000 0.915 476 D HN 0.406 nan 8.370 nan 0.000 0.526 477 D N -1.134 118.973 120.400 -0.488 0.000 2.348 477 D HA 0.014 4.654 4.640 0.000 0.000 0.283 477 D C -0.410 175.498 176.300 -0.654 0.000 1.096 477 D CA 0.015 53.578 54.000 -0.728 0.000 0.863 477 D CB 0.370 40.301 40.800 -1.448 0.000 1.465 477 D HN 0.093 nan 8.370 nan 0.000 0.515 478 D N 0.752 120.869 120.400 -0.472 0.000 2.443 478 D HA 0.079 4.719 4.640 0.000 0.000 0.221 478 D C 1.346 177.588 176.300 -0.097 0.000 1.097 478 D CA -0.120 53.792 54.000 -0.147 0.000 0.865 478 D CB 0.994 41.815 40.800 0.035 0.000 1.034 478 D HN -0.158 nan 8.370 nan 0.000 0.511 479 S N 2.547 118.204 115.700 -0.072 0.000 2.493 479 S HA -0.164 4.306 4.470 0.000 0.000 0.243 479 S C 1.578 176.158 174.600 -0.034 0.000 0.991 479 S CA 0.695 58.861 58.200 -0.058 0.000 0.957 479 S CB -0.080 63.095 63.200 -0.041 0.000 0.756 479 S HN 0.419 nan 8.310 nan 0.000 0.521 480 A N 0.039 122.851 122.820 -0.013 0.000 2.345 480 A HA 0.403 4.723 4.320 0.000 0.000 0.225 480 A C 1.836 179.421 177.584 0.002 0.000 1.243 480 A CA 0.410 52.448 52.037 0.000 0.000 0.875 480 A CB -0.311 18.700 19.000 0.018 0.000 0.929 480 A HN 0.498 nan 8.150 nan 0.000 0.502 481 T N -0.616 113.931 114.554 -0.012 0.000 3.045 481 T HA 0.398 4.748 4.350 0.000 0.000 0.239 481 T C 1.029 175.718 174.700 -0.019 0.000 1.008 481 T CA 0.946 63.043 62.100 -0.005 0.000 1.143 481 T CB -0.106 68.761 68.868 -0.002 0.000 0.894 481 T HN 1.441 nan 8.240 nan 0.000 0.451 482 G N 1.520 110.292 108.800 -0.046 0.000 3.414 482 G HA2 0.132 4.092 3.960 0.000 0.000 0.504 482 G HA3 0.132 4.092 3.960 0.000 0.000 0.504 482 G C 0.218 175.093 174.900 -0.042 0.000 0.936 482 G CA -0.373 44.698 45.100 -0.049 0.000 0.748 482 G HN 0.639 nan 8.290 nan 0.000 0.408 483 G N 2.477 111.238 108.800 -0.064 0.000 2.508 483 G HA2 0.771 4.731 3.960 0.000 0.000 0.278 483 G HA3 0.771 4.731 3.960 0.000 0.000 0.278 483 G C -2.025 172.879 174.900 0.006 0.000 1.389 483 G CA -0.706 44.383 45.100 -0.019 0.000 1.050 483 G HN 0.662 nan 8.290 nan 0.000 0.522 484 P HA 0.205 nan 4.420 nan 0.000 0.276 484 P C -1.089 176.105 177.300 -0.175 0.000 1.253 484 P CA -0.160 62.925 63.100 -0.025 0.000 0.766 484 P CB 1.081 32.924 31.700 0.238 0.000 0.845 485 D N 3.135 123.314 120.400 -0.368 0.000 2.411 485 D HA 0.122 4.762 4.640 0.000 0.000 0.225 485 D C 0.937 176.999 176.300 -0.397 0.000 1.156 485 D CA -0.108 53.718 54.000 -0.291 0.000 0.874 485 D CB 0.291 40.960 40.800 -0.218 0.000 1.034 485 D HN 0.158 nan 8.370 nan 0.000 0.502 486 L N 2.959 124.058 121.223 -0.206 0.000 2.007 486 L HA -0.127 4.213 4.340 0.000 0.000 0.205 486 L C 2.445 179.277 176.870 -0.063 0.000 1.073 486 L CA 0.516 55.302 54.840 -0.090 0.000 0.744 486 L CB -0.591 41.488 42.059 0.033 0.000 0.898 486 L HN 0.301 nan 8.230 nan 0.000 0.435 487 V N -0.179 119.706 119.914 -0.048 0.000 2.428 487 V HA -0.353 3.767 4.120 0.000 0.000 0.255 487 V C 2.450 178.521 176.094 -0.039 0.000 1.080 487 V CA 2.208 64.490 62.300 -0.031 0.000 1.083 487 V CB -0.824 30.982 31.823 -0.029 0.000 0.665 487 V HN 0.456 nan 8.190 nan 0.000 0.461 488 R N -0.698 119.758 120.500 -0.074 0.000 2.373 488 R HA 0.308 4.648 4.340 0.000 0.000 0.221 488 R C 1.338 177.593 176.300 -0.075 0.000 0.893 488 R CA 0.685 56.745 56.100 -0.066 0.000 1.049 488 R CB 0.876 31.132 30.300 -0.074 0.000 1.119 488 R HN 0.586 nan 8.270 nan 0.000 0.535 489 G N 1.895 110.615 108.800 -0.134 0.000 2.248 489 G HA2 -0.172 3.788 3.960 0.000 0.000 0.263 489 G HA3 -0.172 3.788 3.960 0.000 0.000 0.263 489 G C -0.345 174.451 174.900 -0.174 0.000 1.082 489 G CA -0.134 44.913 45.100 -0.089 0.000 0.863 489 G HN 0.146 nan 8.290 nan 0.000 0.495 490 I N 0.113 120.402 120.570 -0.469 0.000 2.382 490 I HA 0.628 4.798 4.170 0.000 0.000 0.286 490 I C -0.250 175.535 176.117 -0.553 0.000 1.002 490 I CA -0.830 60.273 61.300 -0.328 0.000 1.135 490 I CB 0.993 38.880 38.000 -0.187 0.000 1.288 490 I HN 0.031 nan 8.210 nan 0.000 0.448 491 F N 5.938 125.894 119.950 0.010 0.000 2.563 491 F HA 0.544 5.071 4.527 0.000 0.000 0.316 491 F C -2.097 173.710 175.800 0.012 0.000 1.076 491 F CA -2.368 55.642 58.000 0.016 0.000 0.921 491 F CB 1.405 40.413 39.000 0.014 0.000 1.209 491 F HN 0.234 nan 8.300 nan 0.000 0.462 492 P HA 0.056 nan 4.420 nan 0.000 0.266 492 P C -0.287 177.073 177.300 0.100 0.000 1.193 492 P CA -0.062 63.110 63.100 0.120 0.000 0.770 492 P CB 0.300 32.074 31.700 0.124 0.000 0.836 493 T N -0.479 114.106 114.554 0.052 0.000 2.899 493 T HA 0.735 5.085 4.350 0.000 0.000 0.284 493 T C -0.291 174.427 174.700 0.029 0.000 1.004 493 T CA -0.681 61.435 62.100 0.026 0.000 1.043 493 T CB 1.172 70.026 68.868 -0.022 0.000 1.013 493 T HN 0.474 nan 8.240 nan 0.000 0.518 494 A N 1.040 123.874 122.820 0.023 0.000 2.572 494 A HA 0.747 5.067 4.320 0.000 0.000 0.295 494 A C -1.186 176.416 177.584 0.031 0.000 1.072 494 A CA -0.821 51.238 52.037 0.036 0.000 0.691 494 A CB 1.895 20.919 19.000 0.040 0.000 1.291 494 A HN 0.910 nan 8.150 nan 0.000 0.404 495 V N 2.033 121.978 119.914 0.052 0.000 2.760 495 V HA 0.498 4.618 4.120 0.000 0.000 0.309 495 V C -0.713 175.431 176.094 0.083 0.000 1.077 495 V CA -0.250 62.083 62.300 0.055 0.000 0.910 495 V CB 1.755 33.613 31.823 0.059 0.000 1.008 495 V HN 0.763 nan 8.190 nan 0.000 0.424 496 I N 5.149 125.765 120.570 0.076 0.000 2.562 496 I HA 0.593 4.763 4.170 0.000 0.000 0.301 496 I C -0.855 175.320 176.117 0.096 0.000 1.003 496 I CA -0.702 60.670 61.300 0.121 0.000 1.127 496 I CB 2.071 40.143 38.000 0.120 0.000 1.304 496 I HN 0.419 nan 8.210 nan 0.000 0.446 497 I N 4.320 124.967 120.570 0.130 0.000 2.447 497 I HA 0.389 4.560 4.170 0.000 0.000 0.287 497 I C -1.263 174.859 176.117 0.009 0.000 1.023 497 I CA -0.555 60.788 61.300 0.072 0.000 1.083 497 I CB 1.750 39.833 38.000 0.138 0.000 1.245 497 I HN 0.562 nan 8.210 nan 0.000 0.434 498 D N 4.608 124.906 120.400 -0.169 0.000 2.732 498 D HA 0.478 5.118 4.640 0.000 0.000 0.292 498 D C 0.828 176.646 176.300 -0.804 0.000 1.135 498 D CA -0.664 53.075 54.000 -0.434 0.000 1.071 498 D CB 1.059 41.786 40.800 -0.120 0.000 1.457 498 D HN 0.383 nan 8.370 nan 0.000 0.547 499 A N -0.349 121.964 122.820 -0.844 0.000 2.032 499 A HA -0.208 4.112 4.320 0.000 0.000 0.221 499 A C 1.417 178.950 177.584 -0.085 0.000 1.165 499 A CA 1.939 53.671 52.037 -0.508 0.000 0.645 499 A CB -0.789 18.120 19.000 -0.152 0.000 0.807 499 A HN 0.534 nan 8.150 nan 0.000 0.453 500 D N -1.347 118.991 120.400 -0.103 0.000 2.194 500 D HA 0.320 4.960 4.640 0.000 0.000 0.204 500 D C 1.173 177.399 176.300 -0.122 0.000 0.964 500 D CA 1.546 55.515 54.000 -0.051 0.000 0.846 500 D CB 0.276 41.043 40.800 -0.055 0.000 0.962 500 D HN 0.587 nan 8.370 nan 0.000 0.490 501 G N -0.831 107.835 108.800 -0.224 0.000 2.352 501 G HA2 0.421 4.381 3.960 0.000 0.000 0.283 501 G HA3 0.421 4.381 3.960 0.000 0.000 0.283 501 G C -1.720 173.008 174.900 -0.287 0.000 1.308 501 G CA -0.211 44.600 45.100 -0.482 0.000 0.892 501 G HN 0.245 nan 8.290 nan 0.000 0.504 502 A N -0.798 121.866 122.820 -0.260 0.000 2.318 502 A HA 0.873 5.193 4.320 0.000 0.000 0.324 502 A C -0.505 177.034 177.584 -0.074 0.000 1.170 502 A CA -0.549 51.425 52.037 -0.104 0.000 0.810 502 A CB 1.624 20.591 19.000 -0.055 0.000 1.198 502 A HN 1.743 nan 8.150 nan 0.000 0.484 503 V N 2.229 122.123 119.914 -0.033 0.000 2.841 503 V HA 0.282 4.402 4.120 0.000 0.000 0.310 503 V C -0.866 175.226 176.094 -0.004 0.000 1.090 503 V CA -1.048 61.238 62.300 -0.024 0.000 0.930 503 V CB 2.230 34.035 31.823 -0.031 0.000 1.014 503 V HN 0.920 nan 8.190 nan 0.000 0.425 504 D N 2.269 122.666 120.400 -0.005 0.000 2.417 504 D HA 0.150 4.790 4.640 0.000 0.000 0.250 504 D C -0.108 176.190 176.300 -0.004 0.000 1.166 504 D CA 0.233 54.232 54.000 -0.001 0.000 0.881 504 D CB 1.793 42.590 40.800 -0.006 0.000 1.164 504 D HN 0.231 nan 8.370 nan 0.000 0.467 505 V N 5.500 125.415 119.914 0.000 0.000 2.470 505 V HA 0.106 4.227 4.120 0.000 0.000 0.276 505 V C -1.851 174.236 176.094 -0.012 0.000 1.040 505 V CA -1.259 61.037 62.300 -0.007 0.000 1.008 505 V CB 0.675 32.496 31.823 -0.003 0.000 0.990 505 V HN 0.376 nan 8.190 nan 0.000 0.477 506 P HA 0.136 nan 4.420 nan 0.000 0.271 506 P C 0.893 178.171 177.300 -0.036 0.000 1.216 506 P CA -0.362 62.725 63.100 -0.022 0.000 0.771 506 P CB 0.497 32.181 31.700 -0.026 0.000 0.864 507 E N 1.037 121.222 120.200 -0.025 0.000 2.219 507 E HA -0.219 4.131 4.350 0.000 0.000 0.198 507 E C 1.061 177.578 176.600 -0.139 0.000 0.998 507 E CA 1.456 57.830 56.400 -0.043 0.000 0.818 507 E CB -0.689 29.030 29.700 0.032 0.000 0.741 507 E HN 0.293 nan 8.360 nan 0.000 0.477 508 S N 1.520 117.158 115.700 -0.104 0.000 2.377 508 S HA -0.281 4.189 4.470 0.000 0.000 0.224 508 S C 1.974 176.483 174.600 -0.152 0.000 1.042 508 S CA 1.736 59.863 58.200 -0.123 0.000 1.086 508 S CB -0.458 62.698 63.200 -0.074 0.000 0.995 508 S HN 0.326 nan 8.310 nan 0.000 0.428 509 R N 0.681 121.113 120.500 -0.114 0.000 2.189 509 R HA 0.082 4.422 4.340 0.000 0.000 0.223 509 R C 2.065 178.286 176.300 -0.132 0.000 1.092 509 R CA 0.796 56.831 56.100 -0.108 0.000 0.989 509 R CB -0.274 29.980 30.300 -0.077 0.000 0.876 509 R HN 0.460 nan 8.270 nan 0.000 0.457 510 I N -0.111 120.367 120.570 -0.153 0.000 2.235 510 I HA -0.148 4.022 4.170 0.000 0.000 0.241 510 I C 2.499 178.420 176.117 -0.326 0.000 1.085 510 I CA 1.041 62.245 61.300 -0.161 0.000 1.378 510 I CB -0.455 37.493 38.000 -0.087 0.000 1.076 510 I HN 0.185 nan 8.210 nan 0.000 0.415 511 A N 0.559 123.000 122.820 -0.631 0.000 1.892 511 A HA -0.304 4.016 4.320 0.000 0.000 0.218 511 A C 2.313 179.558 177.584 -0.565 0.000 1.188 511 A CA 2.219 53.521 52.037 -1.224 0.000 0.631 511 A CB -0.813 17.391 19.000 -1.326 0.000 0.822 511 A HN 0.531 nan 8.150 nan 0.000 0.447 512 E N -0.297 119.701 120.200 -0.337 0.000 2.023 512 E HA -0.219 4.131 4.350 0.000 0.000 0.196 512 E C 2.020 178.530 176.600 -0.150 0.000 1.003 512 E CA 1.414 57.700 56.400 -0.190 0.000 0.809 512 E CB -0.283 29.333 29.700 -0.141 0.000 0.755 512 E HN 0.586 nan 8.360 nan 0.000 0.449 513 L N 0.449 121.586 121.223 -0.144 0.000 2.043 513 L HA -0.261 4.079 4.340 0.000 0.000 0.212 513 L C 2.661 179.476 176.870 -0.091 0.000 1.075 513 L CA 1.360 56.140 54.840 -0.101 0.000 0.752 513 L CB -0.457 41.554 42.059 -0.080 0.000 0.891 513 L HN 0.292 nan 8.230 nan 0.000 0.432 514 A N -0.059 122.703 122.820 -0.097 0.000 1.873 514 A HA -0.266 4.054 4.320 0.000 0.000 0.218 514 A C 2.312 179.865 177.584 -0.051 0.000 1.193 514 A CA 1.927 53.951 52.037 -0.021 0.000 0.629 514 A CB -0.600 18.472 19.000 0.121 0.000 0.826 514 A HN 0.375 nan 8.150 nan 0.000 0.447 515 R N -0.655 119.819 120.500 -0.044 0.000 2.096 515 R HA -0.102 4.238 4.340 0.000 0.000 0.235 515 R C 2.509 178.769 176.300 -0.067 0.000 1.127 515 R CA 1.119 57.199 56.100 -0.034 0.000 0.968 515 R CB -0.627 29.659 30.300 -0.023 0.000 0.861 515 R HN 0.546 nan 8.270 nan 0.000 0.440 516 A N 2.066 124.840 122.820 -0.078 0.000 1.869 516 A HA -0.209 4.111 4.320 0.000 0.000 0.218 516 A C 2.113 179.636 177.584 -0.102 0.000 1.203 516 A CA 1.718 53.709 52.037 -0.077 0.000 0.638 516 A CB -0.528 18.428 19.000 -0.072 0.000 0.831 516 A HN 0.140 nan 8.150 nan 0.000 0.450 517 I N -0.181 120.302 120.570 -0.145 0.000 2.315 517 I HA -0.201 3.969 4.170 0.000 0.000 0.248 517 I C 2.395 178.326 176.117 -0.309 0.000 1.117 517 I CA 1.203 62.369 61.300 -0.224 0.000 1.404 517 I CB -1.450 36.368 38.000 -0.303 0.000 1.071 517 I HN 0.333 nan 8.210 nan 0.000 0.419 518 I N 0.945 121.338 120.570 -0.295 0.000 2.202 518 I HA -0.229 3.941 4.170 0.000 0.000 0.242 518 I C 2.530 178.585 176.117 -0.103 0.000 1.091 518 I CA 1.276 62.437 61.300 -0.232 0.000 1.368 518 I CB -0.394 37.543 38.000 -0.106 0.000 1.058 518 I HN 0.196 nan 8.210 nan 0.000 0.410 519 E N 0.924 121.079 120.200 -0.076 0.000 2.028 519 E HA -0.198 4.153 4.350 0.000 0.000 0.191 519 E C 2.333 178.909 176.600 -0.041 0.000 0.988 519 E CA 1.813 58.188 56.400 -0.043 0.000 0.799 519 E CB -0.147 29.532 29.700 -0.035 0.000 0.755 519 E HN 0.510 nan 8.360 nan 0.000 0.447 520 S N 0.995 116.662 115.700 -0.055 0.000 2.387 520 S HA -0.214 4.256 4.470 0.000 0.000 0.230 520 S C 1.953 176.534 174.600 -0.031 0.000 1.035 520 S CA 1.067 59.242 58.200 -0.042 0.000 1.014 520 S CB -0.261 62.910 63.200 -0.048 0.000 0.836 520 S HN 0.142 nan 8.310 nan 0.000 0.466 521 R N 0.893 121.366 120.500 -0.044 0.000 2.119 521 R HA 0.179 4.520 4.340 0.000 0.000 0.222 521 R C 1.725 178.030 176.300 0.008 0.000 1.088 521 R CA 0.651 56.745 56.100 -0.010 0.000 0.984 521 R CB -0.350 29.949 30.300 -0.001 0.000 0.884 521 R HN 0.471 nan 8.270 nan 0.000 0.447 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.206 58.200 0.009 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517