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 3krd_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 RSGADTFGS 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 0.000 174.735 174.700 0.059 0.000 1.109 301 T CA 0.000 62.125 62.100 0.042 0.000 1.349 301 T CB 0.000 68.891 68.868 0.038 0.000 0.612 302 T N 2.672 117.263 114.554 0.062 0.000 3.032 302 T HA 0.664 5.014 4.350 -0.000 0.000 0.312 302 T C -0.970 173.777 174.700 0.078 0.000 1.078 302 T CA -0.555 61.592 62.100 0.078 0.000 1.028 302 T CB 0.916 69.840 68.868 0.093 0.000 1.091 302 T HN 0.510 nan 8.240 nan 0.000 0.457 303 I N 3.134 123.756 120.570 0.087 0.000 2.498 303 I HA 0.651 4.821 4.170 -0.000 0.000 0.290 303 I C -0.271 175.911 176.117 0.107 0.000 1.032 303 I CA -1.270 60.086 61.300 0.093 0.000 1.073 303 I CB 1.999 40.057 38.000 0.096 0.000 1.251 303 I HN 0.462 nan 8.210 nan 0.000 0.426 304 V N 2.777 122.759 119.914 0.113 0.000 2.864 304 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 304 V C -0.539 175.638 176.094 0.138 0.000 1.073 304 V CA -0.492 61.885 62.300 0.128 0.000 0.956 304 V CB 1.812 33.709 31.823 0.124 0.000 1.023 304 V HN 0.836 nan 8.190 nan 0.000 0.435 305 A N 4.047 126.959 122.820 0.154 0.000 2.455 305 A HA 0.960 5.279 4.320 -0.000 0.000 0.300 305 A C -1.185 176.508 177.584 0.182 0.000 1.040 305 A CA -0.610 51.524 52.037 0.162 0.000 0.697 305 A CB 1.598 20.690 19.000 0.154 0.000 1.265 305 A HN 2.037 nan 8.150 nan 0.000 0.407 306 L N -1.113 120.233 121.223 0.204 0.000 2.465 306 L HA 0.723 5.063 4.340 -0.000 0.000 0.257 306 L C -0.558 176.465 176.870 0.255 0.000 0.988 306 L CA -0.862 54.126 54.840 0.247 0.000 0.827 306 L CB 1.365 43.615 42.059 0.319 0.000 1.397 306 L HN 0.524 nan 8.230 nan 0.000 0.410 307 K N 1.028 121.584 120.400 0.260 0.000 2.174 307 K HA 0.640 4.960 4.320 -0.000 0.000 0.275 307 K C -1.416 175.365 176.600 0.302 0.000 1.015 307 K CA -0.507 55.890 56.287 0.183 0.000 0.933 307 K CB 1.297 33.877 32.500 0.134 0.000 1.025 307 K HN 0.752 nan 8.250 nan 0.000 0.463 308 Y N -0.798 119.601 120.300 0.165 0.000 2.615 308 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 308 Y C -3.020 172.932 175.900 0.086 0.000 1.089 308 Y CA -3.669 54.494 58.100 0.105 0.000 1.049 308 Y CB 0.385 38.892 38.460 0.079 0.000 1.296 308 Y HN 0.383 nan 8.280 nan 0.000 0.470 309 P HA 0.235 nan 4.420 nan 0.000 0.265 309 P C 0.655 178.046 177.300 0.152 0.000 1.222 309 P CA 1.953 65.142 63.100 0.148 0.000 0.767 309 P CB 0.665 32.451 31.700 0.144 0.000 0.801 310 G N 2.197 111.014 108.800 0.028 0.000 2.179 310 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.260 310 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.260 310 G C 0.383 175.246 174.900 -0.061 0.000 0.977 310 G CA -0.213 44.925 45.100 0.065 0.000 0.641 310 G HN 0.950 nan 8.290 nan 0.000 0.533 311 G N -2.200 106.239 108.800 -0.602 0.000 2.554 311 G HA2 0.819 4.779 3.960 -0.000 0.000 0.306 311 G HA3 0.819 4.779 3.960 -0.000 0.000 0.306 311 G C -0.891 173.528 174.900 -0.802 0.000 1.320 311 G CA 0.509 45.181 45.100 -0.713 0.000 0.800 311 G HN 1.722 nan 8.290 nan 0.000 0.481 312 V N -2.857 116.892 119.914 -0.274 0.000 2.925 312 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 312 V C -0.883 175.358 176.094 0.245 0.000 1.104 312 V CA -1.118 61.188 62.300 0.011 0.000 0.954 312 V CB 1.280 33.143 31.823 0.066 0.000 1.022 312 V HN 1.356 nan 8.190 nan 0.000 0.427 313 V N 5.011 125.097 119.914 0.286 0.000 2.656 313 V HA 0.793 4.913 4.120 -0.000 0.000 0.307 313 V C -0.650 175.557 176.094 0.187 0.000 1.051 313 V CA -0.568 61.882 62.300 0.250 0.000 0.893 313 V CB 1.866 33.840 31.823 0.251 0.000 0.999 313 V HN 1.142 nan 8.190 nan 0.000 0.426 314 M N 6.311 126.004 119.600 0.154 0.000 2.327 314 M HA 0.875 5.355 4.480 -0.000 0.000 0.298 314 M C -1.070 175.297 176.300 0.111 0.000 1.065 314 M CA -0.369 55.014 55.300 0.138 0.000 0.916 314 M CB 1.856 34.542 32.600 0.143 0.000 1.630 314 M HN 0.874 nan 8.290 nan 0.000 0.442 315 A N 2.938 125.821 122.820 0.104 0.000 2.515 315 A HA 0.980 5.300 4.320 -0.000 0.000 0.298 315 A C -0.887 176.745 177.584 0.080 0.000 1.059 315 A CA -0.446 51.642 52.037 0.085 0.000 0.698 315 A CB 1.917 20.969 19.000 0.087 0.000 1.289 315 A HN 0.963 nan 8.150 nan 0.000 0.404 316 G N 0.505 109.343 108.800 0.062 0.000 2.660 316 G HA2 0.593 4.553 3.960 -0.000 0.000 0.294 316 G HA3 0.593 4.553 3.960 -0.000 0.000 0.294 316 G C -1.054 173.875 174.900 0.049 0.000 1.369 316 G CA -0.236 44.898 45.100 0.056 0.000 0.912 316 G HN 0.896 nan 8.290 nan 0.000 0.479 317 D N -0.786 119.641 120.400 0.046 0.000 2.447 317 D HA 0.241 4.881 4.640 -0.000 0.000 0.265 317 D C 0.169 176.478 176.300 0.015 0.000 1.250 317 D CA -0.532 53.489 54.000 0.035 0.000 1.046 317 D CB 1.253 42.072 40.800 0.031 0.000 1.095 317 D HN 0.240 nan 8.370 nan 0.000 0.555 318 R N -0.726 119.775 120.500 0.003 0.000 2.508 318 R HA 0.167 4.507 4.340 -0.000 0.000 0.300 318 R C 0.680 176.972 176.300 -0.013 0.000 0.970 318 R CA -0.461 55.633 56.100 -0.010 0.000 1.102 318 R CB -0.111 30.176 30.300 -0.021 0.000 1.246 318 R HN 0.468 nan 8.270 nan 0.000 0.539 319 R N 0.948 121.443 120.500 -0.009 0.000 2.531 319 R HA 0.288 4.628 4.340 -0.000 0.000 0.273 319 R C -0.586 175.712 176.300 -0.004 0.000 1.070 319 R CA 0.096 56.190 56.100 -0.011 0.000 1.112 319 R CB 0.930 31.222 30.300 -0.013 0.000 1.049 319 R HN -0.034 nan 8.270 nan 0.000 0.508 320 S N 1.335 117.031 115.700 -0.007 0.000 2.547 320 S HA 0.502 4.972 4.470 -0.000 0.000 0.281 320 S C -1.297 173.300 174.600 -0.005 0.000 1.118 320 S CA -0.554 57.644 58.200 -0.003 0.000 0.947 320 S CB 1.535 64.733 63.200 -0.003 0.000 1.053 320 S HN 0.743 nan 8.310 nan 0.000 0.482 321 T N 1.507 116.059 114.554 -0.004 0.000 2.906 321 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 321 T C -1.076 173.621 174.700 -0.005 0.000 1.075 321 T CA -0.773 61.324 62.100 -0.005 0.000 1.005 321 T CB 1.802 70.668 68.868 -0.003 0.000 1.136 321 T HN 0.462 nan 8.240 nan 0.000 0.498 322 Q N 0.629 120.425 119.800 -0.006 0.000 2.616 322 Q HA 0.551 4.890 4.340 -0.000 0.000 0.250 322 Q C 0.649 176.646 176.000 -0.005 0.000 0.991 322 Q CA 0.744 56.543 55.803 -0.006 0.000 0.707 322 Q CB 0.262 28.996 28.738 -0.006 0.000 1.247 322 Q HN 1.450 nan 8.270 nan 0.000 0.491 323 G N 3.310 112.108 108.800 -0.004 0.000 2.565 323 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.295 323 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.295 323 G C 0.716 175.615 174.900 -0.002 0.000 1.165 323 G CA 0.404 45.502 45.100 -0.002 0.000 0.977 323 G HN 0.630 nan 8.290 nan 0.000 0.546 324 N N 0.479 119.176 118.700 -0.004 0.000 2.422 324 N HA 0.228 4.968 4.740 -0.000 0.000 0.181 324 N C 0.974 176.479 175.510 -0.008 0.000 1.080 324 N CA -0.060 52.987 53.050 -0.005 0.000 0.893 324 N CB -0.013 38.471 38.487 -0.005 0.000 0.973 324 N HN 0.449 nan 8.380 nan 0.000 0.456 325 M N 1.342 120.938 119.600 -0.007 0.000 2.217 325 M HA 0.213 4.693 4.480 -0.000 0.000 0.354 325 M C -0.264 176.030 176.300 -0.010 0.000 1.225 325 M CA -0.005 55.290 55.300 -0.009 0.000 1.137 325 M CB 1.491 34.086 32.600 -0.008 0.000 1.576 325 M HN -0.069 nan 8.290 nan 0.000 0.461 326 I N 2.423 122.985 120.570 -0.013 0.000 2.379 326 I HA 0.015 4.185 4.170 -0.000 0.000 0.290 326 I C 0.985 177.094 176.117 -0.013 0.000 1.063 326 I CA 0.096 61.388 61.300 -0.014 0.000 1.351 326 I CB 0.931 38.920 38.000 -0.019 0.000 1.410 326 I HN 0.842 nan 8.210 nan 0.000 0.505 327 S N 3.367 119.060 115.700 -0.011 0.000 2.523 327 S HA 0.350 4.820 4.470 -0.000 0.000 0.217 327 S C 0.517 175.112 174.600 -0.009 0.000 0.996 327 S CA -0.205 57.990 58.200 -0.009 0.000 0.921 327 S CB 0.711 63.907 63.200 -0.007 0.000 0.829 327 S HN 0.714 nan 8.310 nan 0.000 0.495 328 G N 0.267 109.060 108.800 -0.011 0.000 2.733 328 G HA2 0.587 4.547 3.960 -0.000 0.000 0.297 328 G HA3 0.587 4.547 3.960 -0.000 0.000 0.297 328 G C -0.322 174.567 174.900 -0.018 0.000 1.422 328 G CA -0.908 44.185 45.100 -0.012 0.000 0.942 328 G HN 0.092 nan 8.290 nan 0.000 0.510 329 R N -0.028 120.459 120.500 -0.022 0.000 2.487 329 R HA 0.172 4.511 4.340 -0.000 0.000 0.272 329 R C -0.048 176.231 176.300 -0.036 0.000 0.928 329 R CA 0.320 56.400 56.100 -0.034 0.000 1.077 329 R CB 1.109 31.384 30.300 -0.041 0.000 1.265 329 R HN 0.676 nan 8.270 nan 0.000 0.537 330 D N 0.317 120.702 120.400 -0.024 0.000 2.673 330 D HA 0.069 4.709 4.640 -0.000 0.000 0.278 330 D C 0.031 176.322 176.300 -0.016 0.000 1.393 330 D CA -0.184 53.803 54.000 -0.021 0.000 0.805 330 D CB 0.428 41.218 40.800 -0.017 0.000 1.110 330 D HN -0.224 nan 8.370 nan 0.000 0.476 331 V N 1.174 121.080 119.914 -0.014 0.000 2.763 331 V HA 0.076 4.196 4.120 -0.000 0.000 0.306 331 V C 0.786 176.860 176.094 -0.033 0.000 1.059 331 V CA 0.066 62.359 62.300 -0.012 0.000 1.138 331 V CB 0.553 32.375 31.823 -0.001 0.000 0.940 331 V HN 0.105 nan 8.190 nan 0.000 0.489 332 R N 3.683 124.145 120.500 -0.064 0.000 2.229 332 R HA 0.369 4.709 4.340 -0.000 0.000 0.332 332 R C 0.389 176.542 176.300 -0.245 0.000 0.989 332 R CA -0.439 55.574 56.100 -0.144 0.000 0.842 332 R CB 1.150 31.346 30.300 -0.175 0.000 1.119 332 R HN 0.650 nan 8.270 nan 0.000 0.456 333 K N 1.054 121.344 120.400 -0.184 0.000 2.353 333 K HA 0.147 4.467 4.320 -0.000 0.000 0.195 333 K C 0.007 176.512 176.600 -0.157 0.000 1.031 333 K CA 0.191 56.402 56.287 -0.127 0.000 1.079 333 K CB 1.011 33.510 32.500 -0.003 0.000 0.857 333 K HN 0.183 nan 8.250 nan 0.000 0.535 334 V N 2.103 121.870 119.914 -0.245 0.000 2.384 334 V HA 0.295 4.415 4.120 -0.000 0.000 0.287 334 V C -1.011 174.945 176.094 -0.230 0.000 1.020 334 V CA -0.836 61.401 62.300 -0.105 0.000 0.850 334 V CB 0.443 32.261 31.823 -0.008 0.000 0.987 334 V HN 0.054 nan 8.190 nan 0.000 0.436 335 Y N 3.757 124.107 120.300 0.084 0.000 2.429 335 Y HA 0.587 5.136 4.550 -0.000 0.000 0.342 335 Y C 0.314 176.266 175.900 0.088 0.000 1.004 335 Y CA -0.919 57.230 58.100 0.080 0.000 1.075 335 Y CB 1.767 40.279 38.460 0.087 0.000 1.214 335 Y HN 0.435 nan 8.280 nan 0.000 0.455 336 I N 2.997 123.703 120.570 0.227 0.000 2.379 336 I HA 0.049 4.218 4.170 -0.000 0.000 0.290 336 I C 0.519 176.729 176.117 0.156 0.000 1.063 336 I CA 0.237 61.630 61.300 0.154 0.000 1.351 336 I CB 1.110 39.164 38.000 0.091 0.000 1.410 336 I HN 0.858 nan 8.210 nan 0.000 0.505 337 T N 3.852 118.497 114.554 0.151 0.000 2.937 337 T HA -0.012 4.338 4.350 -0.000 0.000 0.260 337 T C 0.209 174.923 174.700 0.024 0.000 1.051 337 T CA 0.683 62.839 62.100 0.093 0.000 1.141 337 T CB -0.092 68.847 68.868 0.119 0.000 0.879 337 T HN 0.824 nan 8.240 nan 0.000 0.459 338 D N -0.685 119.744 120.400 0.048 0.000 2.825 338 D HA 0.184 4.824 4.640 -0.000 0.000 0.327 338 D C -0.259 176.051 176.300 0.017 0.000 1.277 338 D CA -0.651 53.368 54.000 0.031 0.000 0.950 338 D CB 0.013 40.836 40.800 0.039 0.000 1.438 338 D HN -0.276 nan 8.370 nan 0.000 0.526 339 D N -1.337 119.047 120.400 -0.027 0.000 2.263 339 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 339 D C 0.212 176.243 176.300 -0.448 0.000 0.971 339 D CA 1.361 55.216 54.000 -0.242 0.000 0.867 339 D CB 0.129 40.736 40.800 -0.321 0.000 0.929 339 D HN 0.349 nan 8.370 nan 0.000 0.492 340 Y N -0.381 119.979 120.300 0.099 0.000 2.719 340 Y HA 0.226 4.776 4.550 -0.000 0.000 0.251 340 Y C -0.009 175.999 175.900 0.180 0.000 1.159 340 Y CA -0.234 57.946 58.100 0.134 0.000 1.166 340 Y CB 0.921 39.477 38.460 0.161 0.000 1.219 340 Y HN -0.300 nan 8.280 nan 0.000 0.551 341 T N 0.328 115.036 114.554 0.256 0.000 2.916 341 T HA 0.841 5.191 4.350 -0.000 0.000 0.305 341 T C -0.871 173.963 174.700 0.224 0.000 1.119 341 T CA -0.793 61.475 62.100 0.280 0.000 1.008 341 T CB 2.005 71.049 68.868 0.294 0.000 1.129 341 T HN 0.075 nan 8.240 nan 0.000 0.480 342 A N 1.625 124.592 122.820 0.246 0.000 2.475 342 A HA 0.889 5.209 4.320 -0.000 0.000 0.301 342 A C -0.515 177.219 177.584 0.250 0.000 1.059 342 A CA -0.781 51.391 52.037 0.225 0.000 0.710 342 A CB 1.687 20.799 19.000 0.186 0.000 1.288 342 A HN 0.694 nan 8.150 nan 0.000 0.408 343 T N 0.655 115.366 114.554 0.262 0.000 2.861 343 T HA 0.709 5.059 4.350 -0.000 0.000 0.287 343 T C -0.028 174.825 174.700 0.254 0.000 1.003 343 T CA -0.135 62.109 62.100 0.239 0.000 0.977 343 T CB 1.868 70.870 68.868 0.224 0.000 0.996 343 T HN 1.242 nan 8.240 nan 0.000 0.448 344 G N 2.046 110.963 108.800 0.194 0.000 2.590 344 G HA2 0.732 4.692 3.960 -0.000 0.000 0.310 344 G HA3 0.732 4.692 3.960 -0.000 0.000 0.310 344 G C -1.070 173.922 174.900 0.154 0.000 1.347 344 G CA -0.620 44.586 45.100 0.177 0.000 0.963 344 G HN 0.733 nan 8.290 nan 0.000 0.494 345 I N 1.356 122.023 120.570 0.162 0.000 2.545 345 I HA 0.651 4.820 4.170 -0.000 0.000 0.292 345 I C 0.280 176.446 176.117 0.083 0.000 1.040 345 I CA -1.005 60.365 61.300 0.116 0.000 1.068 345 I CB 2.251 40.321 38.000 0.118 0.000 1.251 345 I HN 0.585 nan 8.210 nan 0.000 0.424 346 A N 3.779 126.634 122.820 0.058 0.000 2.322 346 A HA 1.015 5.335 4.320 -0.000 0.000 0.327 346 A C 0.238 177.827 177.584 0.008 0.000 1.134 346 A CA 0.081 52.142 52.037 0.040 0.000 0.831 346 A CB 1.402 20.431 19.000 0.050 0.000 1.288 346 A HN 1.196 nan 8.150 nan 0.000 0.472 347 G N -0.822 107.977 108.800 -0.001 0.000 2.418 347 G HA2 0.068 4.028 3.960 -0.000 0.000 0.206 347 G HA3 0.068 4.028 3.960 -0.000 0.000 0.206 347 G C -0.082 174.794 174.900 -0.039 0.000 1.202 347 G CA -0.172 44.914 45.100 -0.024 0.000 1.061 347 G HN 1.351 nan 8.290 nan 0.000 0.563 348 T N 2.190 116.702 114.554 -0.069 0.000 2.761 348 T HA 0.461 4.810 4.350 -0.000 0.000 0.287 348 T C 1.813 176.464 174.700 -0.083 0.000 0.931 348 T CA 1.163 63.219 62.100 -0.073 0.000 1.164 348 T CB 0.933 69.746 68.868 -0.091 0.000 0.876 348 T HN 1.656 nan 8.240 nan 0.000 0.534 349 A N 4.541 127.333 122.820 -0.047 0.000 1.884 349 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 349 A C 2.599 180.157 177.584 -0.044 0.000 1.197 349 A CA 2.153 54.173 52.037 -0.028 0.000 0.637 349 A CB -1.199 17.796 19.000 -0.008 0.000 0.827 349 A HN 0.934 nan 8.150 nan 0.000 0.450 350 A N -0.847 121.941 122.820 -0.053 0.000 1.892 350 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 350 A C 2.265 179.784 177.584 -0.108 0.000 1.188 350 A CA 2.260 54.262 52.037 -0.059 0.000 0.631 350 A CB -1.102 17.867 19.000 -0.051 0.000 0.822 350 A HN 0.582 nan 8.150 nan 0.000 0.447 351 V N -0.321 119.483 119.914 -0.182 0.000 2.358 351 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 351 V C 3.019 178.833 176.094 -0.467 0.000 1.047 351 V CA 1.742 63.825 62.300 -0.361 0.000 1.035 351 V CB -1.405 30.142 31.823 -0.460 0.000 0.658 351 V HN 0.630 nan 8.190 nan 0.000 0.452 352 A N 0.187 122.831 122.820 -0.293 0.000 1.883 352 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 352 A C 2.415 179.972 177.584 -0.044 0.000 1.186 352 A CA 2.307 54.247 52.037 -0.161 0.000 0.624 352 A CB -0.788 18.189 19.000 -0.038 0.000 0.822 352 A HN 0.334 nan 8.150 nan 0.000 0.444 353 V N 0.040 119.942 119.914 -0.020 0.000 2.343 353 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 353 V C 2.547 178.609 176.094 -0.053 0.000 1.051 353 V CA 2.312 64.608 62.300 -0.007 0.000 1.036 353 V CB -0.755 31.093 31.823 0.042 0.000 0.654 353 V HN 0.795 nan 8.190 nan 0.000 0.451 354 E N -0.269 119.916 120.200 -0.024 0.000 2.058 354 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 354 E C 2.203 178.893 176.600 0.150 0.000 0.997 354 E CA 1.570 57.991 56.400 0.035 0.000 0.801 354 E CB -0.158 29.563 29.700 0.034 0.000 0.746 354 E HN 0.467 nan 8.360 nan 0.000 0.450 355 F N 1.010 120.906 119.950 -0.090 0.000 2.069 355 F HA -0.167 4.360 4.527 0.000 0.000 0.298 355 F C 2.543 178.278 175.800 -0.107 0.000 1.113 355 F CA 1.174 59.112 58.000 -0.103 0.000 1.214 355 F CB -1.373 37.550 39.000 -0.128 0.000 0.978 355 F HN 0.142 nan 8.300 nan 0.000 0.474 356 A N -0.386 122.447 122.820 0.022 0.000 1.908 356 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 356 A C 2.388 179.870 177.584 -0.170 0.000 1.181 356 A CA 1.955 53.884 52.037 -0.179 0.000 0.627 356 A CB -0.816 17.737 19.000 -0.746 0.000 0.818 356 A HN 0.325 nan 8.150 nan 0.000 0.445 357 R N -1.117 119.272 120.500 -0.184 0.000 2.070 357 R HA -0.107 4.232 4.340 -0.000 0.000 0.233 357 R C 2.076 178.354 176.300 -0.037 0.000 1.137 357 R CA 1.645 57.677 56.100 -0.114 0.000 0.945 357 R CB -0.458 29.793 30.300 -0.082 0.000 0.845 357 R HN 0.417 nan 8.270 nan 0.000 0.430 358 L N -0.001 121.223 121.223 0.002 0.000 2.046 358 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 358 L C 1.991 178.874 176.870 0.022 0.000 1.077 358 L CA 1.767 56.610 54.840 0.006 0.000 0.747 358 L CB -0.937 41.134 42.059 0.019 0.000 0.896 358 L HN 0.255 nan 8.230 nan 0.000 0.432 359 Y N 0.273 120.504 120.300 -0.116 0.000 2.128 359 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 359 Y C 2.410 178.264 175.900 -0.076 0.000 1.154 359 Y CA 1.768 59.792 58.100 -0.127 0.000 1.149 359 Y CB -0.834 37.533 38.460 -0.155 0.000 0.976 359 Y HN 0.254 nan 8.280 nan 0.000 0.505 360 A N -0.831 121.926 122.820 -0.105 0.000 1.902 360 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 360 A C 2.432 179.945 177.584 -0.119 0.000 1.181 360 A CA 2.006 53.946 52.037 -0.162 0.000 0.623 360 A CB -1.337 17.626 19.000 -0.062 0.000 0.818 360 A HN 0.329 nan 8.150 nan 0.000 0.443 361 V N 0.113 119.987 119.914 -0.067 0.000 2.343 361 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 361 V C 2.554 178.635 176.094 -0.021 0.000 1.051 361 V CA 2.371 64.650 62.300 -0.035 0.000 1.036 361 V CB -0.668 31.132 31.823 -0.037 0.000 0.654 361 V HN 0.812 nan 8.190 nan 0.000 0.451 362 E N -0.363 119.802 120.200 -0.058 0.000 2.110 362 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 362 E C 2.147 178.742 176.600 -0.007 0.000 0.988 362 E CA 1.238 57.624 56.400 -0.024 0.000 0.804 362 E CB -0.042 29.634 29.700 -0.039 0.000 0.745 362 E HN 0.394 nan 8.360 nan 0.000 0.458 363 L N 1.323 122.454 121.223 -0.152 0.000 2.027 363 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 363 L C 2.377 179.252 176.870 0.008 0.000 1.074 363 L CA 1.927 56.682 54.840 -0.143 0.000 0.745 363 L CB -0.735 41.135 42.059 -0.315 0.000 0.898 363 L HN 0.219 nan 8.230 nan 0.000 0.433 364 E N -1.780 118.425 120.200 0.008 0.000 2.208 364 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 364 E C 2.156 178.807 176.600 0.085 0.000 0.988 364 E CA 0.744 57.170 56.400 0.045 0.000 0.828 364 E CB 0.027 29.743 29.700 0.027 0.000 0.763 364 E HN 0.559 nan 8.360 nan 0.000 0.478 365 H N -0.801 118.276 119.070 0.012 0.000 2.353 365 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 365 H C 1.729 177.076 175.328 0.030 0.000 1.090 365 H CA 2.195 58.251 56.048 0.015 0.000 1.327 365 H CB -0.347 29.424 29.762 0.014 0.000 1.383 365 H HN 0.284 nan 8.280 nan 0.000 0.508 366 Y N 1.052 121.340 120.300 -0.019 0.000 2.145 366 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 366 Y C 2.696 178.546 175.900 -0.083 0.000 1.145 366 Y CA 2.083 60.141 58.100 -0.070 0.000 1.148 366 Y CB -0.227 38.217 38.460 -0.028 0.000 0.981 366 Y HN 0.375 nan 8.280 nan 0.000 0.507 367 E N 0.159 120.431 120.200 0.120 0.000 2.049 367 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 367 E C 2.087 178.647 176.600 -0.066 0.000 1.007 367 E CA 1.891 58.325 56.400 0.056 0.000 0.809 367 E CB -0.087 29.662 29.700 0.081 0.000 0.749 367 E HN 0.433 nan 8.360 nan 0.000 0.450 368 K N -0.131 120.218 120.400 -0.084 0.000 2.057 368 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 368 K C 2.088 178.581 176.600 -0.178 0.000 1.049 368 K CA 0.900 57.121 56.287 -0.108 0.000 0.931 368 K CB -0.099 32.347 32.500 -0.090 0.000 0.714 368 K HN 0.084 nan 8.250 nan 0.000 0.440 369 L N 1.134 122.184 121.223 -0.289 0.000 2.056 369 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 369 L C 1.618 178.302 176.870 -0.309 0.000 1.078 369 L CA 1.860 56.503 54.840 -0.328 0.000 0.749 369 L CB -0.224 41.562 42.059 -0.456 0.000 0.901 369 L HN 0.128 nan 8.230 nan 0.000 0.433 370 E N -1.195 118.759 120.200 -0.409 0.000 2.481 370 E HA 0.217 4.567 4.350 -0.000 0.000 0.198 370 E C 1.542 178.034 176.600 -0.181 0.000 1.027 370 E CA 0.678 56.864 56.400 -0.356 0.000 0.900 370 E CB 0.195 29.517 29.700 -0.630 0.000 0.993 370 E HN 0.419 nan 8.360 nan 0.000 0.482 371 G N 1.152 109.872 108.800 -0.133 0.000 2.189 371 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 371 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 371 G C 0.271 175.166 174.900 -0.008 0.000 0.975 371 G CA 0.740 45.805 45.100 -0.058 0.000 0.644 371 G HN 0.316 nan 8.290 nan 0.000 0.537 372 V N 0.219 120.141 119.914 0.014 0.000 3.049 372 V HA 0.787 4.907 4.120 -0.000 0.000 0.309 372 V C -2.404 173.788 176.094 0.164 0.000 1.148 372 V CA -1.784 60.566 62.300 0.083 0.000 0.990 372 V CB 2.433 34.304 31.823 0.080 0.000 1.039 372 V HN 0.027 nan 8.190 nan 0.000 0.430 373 P HA 0.284 nan 4.420 nan 0.000 0.274 373 P C -0.943 176.454 177.300 0.161 0.000 1.246 373 P CA -0.365 62.846 63.100 0.185 0.000 0.795 373 P CB 0.395 32.198 31.700 0.171 0.000 1.006 374 L N 1.636 122.883 121.223 0.040 0.000 2.439 374 L HA 0.190 4.530 4.340 -0.000 0.000 0.269 374 L C 0.916 177.737 176.870 -0.082 0.000 1.179 374 L CA 0.518 55.233 54.840 -0.207 0.000 0.828 374 L CB -0.280 41.544 42.059 -0.392 0.000 1.106 374 L HN 0.506 nan 8.230 nan 0.000 0.467 375 T N 0.309 114.796 114.554 -0.111 0.000 2.802 375 T HA 0.007 4.357 4.350 -0.000 0.000 0.305 375 T C 1.157 175.850 174.700 -0.012 0.000 1.053 375 T CA -0.038 62.036 62.100 -0.042 0.000 1.058 375 T CB 0.093 68.916 68.868 -0.076 0.000 0.988 375 T HN 0.423 nan 8.240 nan 0.000 0.539 376 F N 1.598 121.521 119.950 -0.045 0.000 2.161 376 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 376 F C 2.573 178.313 175.800 -0.100 0.000 1.089 376 F CA 1.507 59.480 58.000 -0.044 0.000 1.282 376 F CB -1.032 37.950 39.000 -0.030 0.000 1.010 376 F HN 0.772 nan 8.300 nan 0.000 0.485 377 A N 0.062 122.801 122.820 -0.135 0.000 1.902 377 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 377 A C 2.523 179.905 177.584 -0.337 0.000 1.181 377 A CA 1.640 53.517 52.037 -0.265 0.000 0.623 377 A CB -1.761 17.160 19.000 -0.133 0.000 0.818 377 A HN 0.476 nan 8.150 nan 0.000 0.443 378 G N -0.316 108.329 108.800 -0.258 0.000 2.422 378 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 378 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 378 G C 1.662 176.392 174.900 -0.282 0.000 1.146 378 G CA 1.093 46.034 45.100 -0.265 0.000 0.769 378 G HN 0.589 nan 8.290 nan 0.000 0.547 379 K N -0.093 120.118 120.400 -0.316 0.000 2.057 379 K HA 0.050 4.370 4.320 -0.000 0.000 0.207 379 K C 2.406 178.878 176.600 -0.212 0.000 1.049 379 K CA 0.870 57.016 56.287 -0.235 0.000 0.931 379 K CB -0.226 32.111 32.500 -0.272 0.000 0.714 379 K HN 0.318 nan 8.250 nan 0.000 0.440 380 I N 1.411 121.699 120.570 -0.469 0.000 2.142 380 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 380 I C 2.290 178.192 176.117 -0.358 0.000 1.078 380 I CA 1.181 62.210 61.300 -0.452 0.000 1.343 380 I CB -0.396 37.101 38.000 -0.838 0.000 1.046 380 I HN 0.217 nan 8.210 nan 0.000 0.405 381 N N 0.998 119.456 118.700 -0.402 0.000 2.069 381 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 381 N C 1.967 177.402 175.510 -0.124 0.000 1.031 381 N CA 1.495 54.397 53.050 -0.247 0.000 0.852 381 N CB -0.034 38.340 38.487 -0.189 0.000 1.018 381 N HN 0.071 nan 8.380 nan 0.000 0.423 382 R N -0.054 120.382 120.500 -0.107 0.000 2.105 382 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 382 R C 1.954 178.201 176.300 -0.089 0.000 1.135 382 R CA 0.650 56.722 56.100 -0.047 0.000 0.967 382 R CB -1.121 29.188 30.300 0.014 0.000 0.861 382 R HN 0.330 nan 8.270 nan 0.000 0.442 383 L N 0.742 121.855 121.223 -0.183 0.000 2.056 383 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 383 L C 2.217 178.819 176.870 -0.446 0.000 1.078 383 L CA 1.906 56.390 54.840 -0.593 0.000 0.749 383 L CB -0.860 40.621 42.059 -0.962 0.000 0.901 383 L HN 0.123 nan 8.230 nan 0.000 0.433 384 A N -0.397 122.367 122.820 -0.095 0.000 1.933 384 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 384 A C 2.273 179.865 177.584 0.013 0.000 1.175 384 A CA 2.067 54.188 52.037 0.141 0.000 0.628 384 A CB -0.853 18.367 19.000 0.367 0.000 0.814 384 A HN 0.497 nan 8.150 nan 0.000 0.444 385 I N -1.112 119.433 120.570 -0.042 0.000 2.226 385 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 385 I C 2.692 178.737 176.117 -0.120 0.000 1.100 385 I CA 1.752 63.021 61.300 -0.051 0.000 1.374 385 I CB -0.209 37.765 38.000 -0.043 0.000 1.057 385 I HN 0.443 nan 8.210 nan 0.000 0.413 386 M N 0.164 119.618 119.600 -0.243 0.000 2.108 386 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 386 M C 2.267 178.317 176.300 -0.418 0.000 1.066 386 M CA 1.782 56.834 55.300 -0.413 0.000 1.107 386 M CB 0.022 32.227 32.600 -0.658 0.000 1.356 386 M HN 0.045 nan 8.290 nan 0.000 0.406 387 V N 0.122 119.834 119.914 -0.336 0.000 2.358 387 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 387 V C 2.367 178.483 176.094 0.036 0.000 1.047 387 V CA 2.147 64.398 62.300 -0.082 0.000 1.035 387 V CB -0.857 30.948 31.823 -0.030 0.000 0.658 387 V HN 0.518 nan 8.190 nan 0.000 0.452 388 R N 1.263 121.775 120.500 0.020 0.000 2.096 388 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 388 R C 2.207 178.530 176.300 0.037 0.000 1.127 388 R CA 1.894 58.020 56.100 0.043 0.000 0.968 388 R CB -1.156 29.171 30.300 0.045 0.000 0.861 388 R HN 0.448 nan 8.270 nan 0.000 0.440 389 G N -0.353 108.456 108.800 0.016 0.000 2.462 389 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 389 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 389 G C 1.293 176.232 174.900 0.064 0.000 1.121 389 G CA 0.930 46.046 45.100 0.027 0.000 0.758 389 G HN 0.439 nan 8.290 nan 0.000 0.559 390 N N -0.335 118.434 118.700 0.115 0.000 2.398 390 N HA 0.060 4.800 4.740 -0.000 0.000 0.188 390 N C 1.838 177.402 175.510 0.090 0.000 1.122 390 N CA -0.165 52.973 53.050 0.147 0.000 0.866 390 N CB -0.078 38.596 38.487 0.312 0.000 0.970 390 N HN 0.156 nan 8.380 nan 0.000 0.462 391 L N 0.693 121.959 121.223 0.072 0.000 2.013 391 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 391 L C 2.008 178.900 176.870 0.036 0.000 1.073 391 L CA 2.017 56.888 54.840 0.052 0.000 0.753 391 L CB -1.201 40.885 42.059 0.045 0.000 0.890 391 L HN 0.209 nan 8.230 nan 0.000 0.432 392 A N -0.840 121.999 122.820 0.031 0.000 1.902 392 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 392 A C 2.438 180.032 177.584 0.017 0.000 1.181 392 A CA 1.907 53.957 52.037 0.021 0.000 0.623 392 A CB -1.134 17.878 19.000 0.019 0.000 0.818 392 A HN 0.574 nan 8.150 nan 0.000 0.443 393 A N -0.193 122.639 122.820 0.020 0.000 1.933 393 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 393 A C 2.471 180.055 177.584 0.000 0.000 1.175 393 A CA 1.973 54.015 52.037 0.009 0.000 0.628 393 A CB -0.930 18.076 19.000 0.010 0.000 0.814 393 A HN 1.052 nan 8.150 nan 0.000 0.444 394 A N -0.431 122.393 122.820 0.008 0.000 1.933 394 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 394 A C 2.180 179.765 177.584 0.002 0.000 1.175 394 A CA 1.715 53.753 52.037 0.001 0.000 0.628 394 A CB -0.556 18.454 19.000 0.017 0.000 0.814 394 A HN 0.534 nan 8.150 nan 0.000 0.444 395 M N -1.063 118.542 119.600 0.008 0.000 2.446 395 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 395 M C 1.779 178.080 176.300 0.001 0.000 1.066 395 M CA 1.125 56.428 55.300 0.006 0.000 1.087 395 M CB -0.158 32.447 32.600 0.008 0.000 1.406 395 M HN 0.469 nan 8.290 nan 0.000 0.459 396 Q N -0.687 119.113 119.800 -0.001 0.000 2.282 396 Q HA 0.172 4.512 4.340 -0.000 0.000 0.206 396 Q C 0.805 176.800 176.000 -0.008 0.000 0.878 396 Q CA 0.344 56.145 55.803 -0.004 0.000 0.944 396 Q CB 0.993 29.730 28.738 -0.003 0.000 1.100 396 Q HN 0.673 nan 8.270 nan 0.000 0.509 397 G N 0.605 109.398 108.800 -0.012 0.000 2.148 397 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.157 397 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.157 397 G C 0.033 174.915 174.900 -0.029 0.000 1.012 397 G CA -0.526 44.564 45.100 -0.017 0.000 0.677 397 G HN 0.252 nan 8.290 nan 0.000 0.506 398 L N 0.889 122.091 121.223 -0.036 0.000 3.083 398 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 398 L C 0.461 177.282 176.870 -0.083 0.000 1.307 398 L CA -0.604 54.198 54.840 -0.063 0.000 0.897 398 L CB 0.699 42.721 42.059 -0.061 0.000 1.306 398 L HN 0.240 nan 8.230 nan 0.000 0.569 399 L N 1.761 122.947 121.223 -0.061 0.000 2.367 399 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 399 L C 0.108 176.923 176.870 -0.093 0.000 1.129 399 L CA 0.366 55.174 54.840 -0.053 0.000 0.839 399 L CB 1.035 43.084 42.059 -0.018 0.000 1.133 399 L HN 0.236 nan 8.230 nan 0.000 0.453 400 A N 6.688 129.439 122.820 -0.116 0.000 2.375 400 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 400 A C -1.274 176.312 177.584 0.002 0.000 1.066 400 A CA -0.528 51.422 52.037 -0.144 0.000 0.722 400 A CB 0.789 19.529 19.000 -0.433 0.000 1.206 400 A HN 0.704 nan 8.150 nan 0.000 0.435 401 L N 4.906 126.149 121.223 0.033 0.000 2.305 401 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 401 L C -2.199 174.720 176.870 0.082 0.000 1.013 401 L CA -1.849 53.042 54.840 0.084 0.000 0.819 401 L CB 2.472 44.586 42.059 0.092 0.000 1.227 401 L HN 0.530 nan 8.230 nan 0.000 0.417 402 P HA 0.392 nan 4.420 nan 0.000 0.285 402 P C -1.463 175.915 177.300 0.131 0.000 1.280 402 P CA -0.727 62.375 63.100 0.004 0.000 0.862 402 P CB 2.662 34.225 31.700 -0.228 0.000 1.153 403 L N 1.735 123.051 121.223 0.154 0.000 2.409 403 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 403 L C -1.415 175.596 176.870 0.235 0.000 0.980 403 L CA -0.938 54.048 54.840 0.243 0.000 0.826 403 L CB 1.370 43.540 42.059 0.185 0.000 1.268 403 L HN 0.176 nan 8.230 nan 0.000 0.407 404 L N 4.874 126.296 121.223 0.332 0.000 2.329 404 L HA 0.956 5.296 4.340 -0.000 0.000 0.279 404 L C -0.738 176.318 176.870 0.310 0.000 1.014 404 L CA -0.109 54.921 54.840 0.316 0.000 0.814 404 L CB 1.606 43.898 42.059 0.388 0.000 1.257 404 L HN 0.792 nan 8.230 nan 0.000 0.424 405 A N 3.029 126.026 122.820 0.295 0.000 2.393 405 A HA 0.957 5.277 4.320 -0.000 0.000 0.306 405 A C -0.460 177.292 177.584 0.279 0.000 1.050 405 A CA 0.155 52.344 52.037 0.252 0.000 0.724 405 A CB 1.469 20.588 19.000 0.198 0.000 1.248 405 A HN 1.017 nan 8.150 nan 0.000 0.424 406 G N -0.552 108.362 108.800 0.191 0.000 2.645 406 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 406 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 406 G C -2.156 172.746 174.900 0.004 0.000 1.415 406 G CA -0.443 44.760 45.100 0.171 0.000 0.785 406 G HN 1.041 nan 8.290 nan 0.000 0.483 407 Y N 0.934 121.208 120.300 -0.044 0.000 2.331 407 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 407 Y C -0.913 174.854 175.900 -0.221 0.000 0.960 407 Y CA -0.921 57.111 58.100 -0.113 0.000 1.130 407 Y CB 2.076 40.570 38.460 0.056 0.000 1.164 407 Y HN 0.446 nan 8.280 nan 0.000 0.458 408 D N 6.814 126.836 120.400 -0.630 0.000 2.365 408 D HA 0.087 4.727 4.640 -0.000 0.000 0.237 408 D C 1.324 177.351 176.300 -0.454 0.000 1.190 408 D CA -0.154 53.581 54.000 -0.442 0.000 0.867 408 D CB 0.484 41.029 40.800 -0.426 0.000 1.050 408 D HN 0.725 nan 8.370 nan 0.000 0.491 409 I N 1.318 121.668 120.570 -0.367 0.000 2.454 409 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 409 I C 0.582 176.427 176.117 -0.454 0.000 1.156 409 I CA 1.083 62.129 61.300 -0.423 0.000 1.433 409 I CB -0.445 37.183 38.000 -0.620 0.000 1.082 409 I HN 0.274 nan 8.210 nan 0.000 0.432 410 H N 1.548 120.536 119.070 -0.136 0.000 2.526 410 H HA 0.539 5.095 4.556 -0.000 0.000 0.274 410 H C 1.132 176.397 175.328 -0.105 0.000 0.999 410 H CA 0.157 56.151 56.048 -0.090 0.000 1.157 410 H CB -0.076 29.655 29.762 -0.051 0.000 1.407 410 H HN 0.449 nan 8.280 nan 0.000 0.568 411 A N 0.598 123.355 122.820 -0.106 0.000 2.406 411 A HA 0.194 4.514 4.320 -0.000 0.000 0.243 411 A C 1.537 179.067 177.584 -0.091 0.000 1.082 411 A CA 0.184 52.148 52.037 -0.123 0.000 0.786 411 A CB 0.355 19.210 19.000 -0.241 0.000 1.029 411 A HN 0.473 nan 8.150 nan 0.000 0.495 412 S N 0.317 115.978 115.700 -0.065 0.000 2.335 412 S HA -0.086 4.384 4.470 -0.000 0.000 0.217 412 S C 0.579 175.149 174.600 -0.051 0.000 1.032 412 S CA 1.251 59.425 58.200 -0.043 0.000 0.985 412 S CB -0.464 62.719 63.200 -0.028 0.000 0.896 412 S HN 0.844 nan 8.310 nan 0.000 0.445 413 D N 2.740 123.102 120.400 -0.062 0.000 2.412 413 D HA 0.418 5.057 4.640 -0.000 0.000 0.224 413 D C -2.103 174.152 176.300 -0.076 0.000 1.093 413 D CA -2.561 51.408 54.000 -0.052 0.000 0.850 413 D CB 1.476 42.254 40.800 -0.037 0.000 1.046 413 D HN -0.088 nan 8.370 nan 0.000 0.507 414 P HA -0.183 nan 4.420 nan 0.000 0.218 414 P C 1.141 178.457 177.300 0.028 0.000 1.146 414 P CA 0.918 64.016 63.100 -0.002 0.000 0.813 414 P CB 0.247 31.988 31.700 0.068 0.000 0.778 415 Q N -0.923 118.884 119.800 0.012 0.000 2.230 415 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 415 Q C 1.657 177.647 176.000 -0.015 0.000 0.963 415 Q CA 1.609 57.426 55.803 0.023 0.000 0.866 415 Q CB -0.423 28.328 28.738 0.023 0.000 0.931 415 Q HN 0.355 nan 8.270 nan 0.000 0.452 416 S N -1.950 113.713 115.700 -0.062 0.000 2.650 416 S HA 0.384 4.854 4.470 -0.000 0.000 0.240 416 S C 1.333 175.824 174.600 -0.183 0.000 1.007 416 S CA 0.195 58.342 58.200 -0.088 0.000 0.984 416 S CB 0.641 63.808 63.200 -0.056 0.000 0.910 416 S HN 0.187 nan 8.310 nan 0.000 0.509 417 A N 1.256 123.896 122.820 -0.302 0.000 2.248 417 A HA 0.460 4.780 4.320 -0.000 0.000 0.210 417 A C 1.313 178.523 177.584 -0.623 0.000 1.174 417 A CA 0.430 52.133 52.037 -0.557 0.000 0.750 417 A CB -1.089 17.355 19.000 -0.926 0.000 0.780 417 A HN 0.710 nan 8.150 nan 0.000 0.478 418 G N -0.262 108.321 108.800 -0.363 0.000 2.527 418 G HA2 0.470 4.430 3.960 -0.000 0.000 0.248 418 G HA3 0.470 4.430 3.960 -0.000 0.000 0.248 418 G C -0.083 174.668 174.900 -0.248 0.000 1.231 418 G CA -0.463 44.495 45.100 -0.237 0.000 0.838 418 G HN 0.278 nan 8.290 nan 0.000 0.570 419 R N 0.479 120.836 120.500 -0.238 0.000 2.673 419 R HA 0.498 4.838 4.340 -0.000 0.000 0.281 419 R C -1.085 175.209 176.300 -0.010 0.000 0.991 419 R CA -0.726 55.242 56.100 -0.221 0.000 0.896 419 R CB 2.275 32.176 30.300 -0.665 0.000 1.201 419 R HN 0.471 nan 8.270 nan 0.000 0.457 420 I N 2.127 122.735 120.570 0.062 0.000 2.512 420 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 420 I C -0.719 175.479 176.117 0.135 0.000 1.069 420 I CA -1.011 60.360 61.300 0.119 0.000 1.056 420 I CB 2.456 40.499 38.000 0.072 0.000 1.229 420 I HN 0.105 nan 8.210 nan 0.000 0.429 421 V N 4.533 124.558 119.914 0.185 0.000 2.531 421 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 421 V C 0.106 176.233 176.094 0.055 0.000 1.034 421 V CA -0.565 61.786 62.300 0.085 0.000 0.865 421 V CB 1.864 33.717 31.823 0.050 0.000 0.995 421 V HN 0.852 nan 8.190 nan 0.000 0.424 422 S N 3.779 119.435 115.700 -0.073 0.000 2.651 422 S HA 0.892 5.361 4.470 -0.000 0.000 0.291 422 S C -1.018 173.459 174.600 -0.204 0.000 1.141 422 S CA -0.587 57.628 58.200 0.025 0.000 1.027 422 S CB 1.596 64.817 63.200 0.034 0.000 1.043 422 S HN 0.377 nan 8.310 nan 0.000 0.530 423 F N 0.455 120.455 119.950 0.083 0.000 2.578 423 F HA 0.454 4.981 4.527 0.000 0.000 0.311 423 F C -0.241 175.593 175.800 0.056 0.000 1.094 423 F CA -0.866 57.186 58.000 0.088 0.000 0.923 423 F CB 1.923 40.967 39.000 0.073 0.000 1.230 423 F HN 0.747 nan 8.300 nan 0.000 0.450 424 D N 0.975 121.501 120.400 0.210 0.000 2.440 424 D HA 0.492 5.132 4.640 -0.000 0.000 0.258 424 D C 0.807 177.190 176.300 0.139 0.000 1.092 424 D CA -0.652 53.424 54.000 0.126 0.000 1.016 424 D CB 1.086 41.919 40.800 0.054 0.000 1.141 424 D HN 0.543 nan 8.370 nan 0.000 0.552 425 A N 0.007 122.883 122.820 0.093 0.000 2.076 425 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 425 A C 1.920 179.555 177.584 0.084 0.000 1.160 425 A CA 1.836 53.924 52.037 0.085 0.000 0.653 425 A CB -1.092 17.941 19.000 0.056 0.000 0.801 425 A HN 0.694 nan 8.150 nan 0.000 0.455 426 A N -2.202 120.664 122.820 0.076 0.000 2.275 426 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 426 A C 1.703 179.343 177.584 0.093 0.000 1.201 426 A CA 1.070 53.146 52.037 0.066 0.000 0.843 426 A CB -0.683 18.340 19.000 0.038 0.000 0.873 426 A HN 1.811 nan 8.150 nan 0.000 0.492 427 G N -1.572 107.315 108.800 0.146 0.000 2.175 427 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.244 427 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.244 427 G C 0.709 175.776 174.900 0.278 0.000 0.982 427 G CA 0.113 45.347 45.100 0.224 0.000 0.641 427 G HN 1.425 nan 8.290 nan 0.000 0.527 428 G N 0.763 109.646 108.800 0.138 0.000 2.365 428 G HA2 0.450 4.410 3.960 -0.000 0.000 0.249 428 G HA3 0.450 4.410 3.960 -0.000 0.000 0.249 428 G C 0.585 175.481 174.900 -0.007 0.000 1.288 428 G CA 0.352 45.446 45.100 -0.009 0.000 0.887 428 G HN 0.973 nan 8.290 nan 0.000 0.524 429 W N 1.868 123.051 121.300 -0.196 0.000 2.719 429 W HA 0.680 5.340 4.660 -0.000 0.000 0.352 429 W C -1.039 175.280 176.519 -0.334 0.000 1.085 429 W CA -1.662 55.386 57.345 -0.496 0.000 1.187 429 W CB 1.484 30.510 29.460 -0.724 0.000 1.417 429 W HN 0.447 nan 8.180 nan 0.000 0.557 430 N N 1.347 119.997 118.700 -0.084 0.000 2.478 430 N HA 0.345 5.085 4.740 -0.000 0.000 0.291 430 N C -1.799 173.745 175.510 0.057 0.000 1.090 430 N CA -0.499 52.517 53.050 -0.057 0.000 0.911 430 N CB 1.700 40.108 38.487 -0.132 0.000 1.546 430 N HN 0.463 nan 8.380 nan 0.000 0.500 431 I N 2.066 122.732 120.570 0.160 0.000 2.406 431 I HA 0.095 4.265 4.170 -0.000 0.000 0.293 431 I C 0.507 176.646 176.117 0.038 0.000 1.101 431 I CA -0.345 61.036 61.300 0.134 0.000 1.334 431 I CB 0.395 38.510 38.000 0.192 0.000 1.421 431 I HN 0.553 nan 8.210 nan 0.000 0.513 432 E N 6.229 126.432 120.200 0.005 0.000 2.415 432 E HA -0.044 4.306 4.350 -0.000 0.000 0.263 432 E C 0.377 176.943 176.600 -0.056 0.000 0.995 432 E CA 0.591 56.960 56.400 -0.053 0.000 0.915 432 E CB 0.598 30.252 29.700 -0.078 0.000 0.951 432 E HN 0.353 nan 8.360 nan 0.000 0.449 433 E N 3.379 123.532 120.200 -0.078 0.000 2.489 433 E HA 0.028 4.378 4.350 -0.000 0.000 0.204 433 E C 0.165 176.716 176.600 -0.081 0.000 1.006 433 E CA 0.173 56.538 56.400 -0.059 0.000 0.936 433 E CB 0.469 30.144 29.700 -0.042 0.000 1.002 433 E HN 0.531 nan 8.360 nan 0.000 0.488 434 E N -0.274 119.828 120.200 -0.164 0.000 2.444 434 E HA 0.196 4.546 4.350 -0.000 0.000 0.191 434 E C 0.960 177.381 176.600 -0.299 0.000 1.041 434 E CA 0.438 56.716 56.400 -0.203 0.000 0.883 434 E CB 0.560 30.095 29.700 -0.275 0.000 1.024 434 E HN 0.305 nan 8.360 nan 0.000 0.470 435 G N 0.059 108.719 108.800 -0.233 0.000 2.254 435 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.225 435 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.225 435 G C -0.119 174.654 174.900 -0.211 0.000 1.003 435 G CA 0.286 45.251 45.100 -0.224 0.000 0.622 435 G HN 0.329 nan 8.290 nan 0.000 0.507 436 Y N -1.741 118.367 120.300 -0.320 0.000 2.638 436 Y HA 0.872 5.422 4.550 -0.000 0.000 0.335 436 Y C -0.658 175.188 175.900 -0.089 0.000 1.155 436 Y CA -1.060 56.928 58.100 -0.188 0.000 1.046 436 Y CB 1.126 39.436 38.460 -0.249 0.000 1.303 436 Y HN 0.474 nan 8.280 nan 0.000 0.460 437 Q N 1.328 121.198 119.800 0.116 0.000 2.687 437 Q HA 0.863 5.203 4.340 -0.000 0.000 0.295 437 Q C -2.080 173.998 176.000 0.130 0.000 0.920 437 Q CA -0.118 55.721 55.803 0.061 0.000 0.766 437 Q CB 2.438 31.186 28.738 0.016 0.000 1.467 437 Q HN 1.420 nan 8.270 nan 0.000 0.415 438 A N 0.447 123.330 122.820 0.105 0.000 2.612 438 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 438 A C -1.724 175.914 177.584 0.089 0.000 1.075 438 A CA -0.150 51.952 52.037 0.109 0.000 0.680 438 A CB 1.766 20.836 19.000 0.117 0.000 1.279 438 A HN 0.849 nan 8.150 nan 0.000 0.411 439 V N 0.108 120.077 119.914 0.092 0.000 3.049 439 V HA 0.916 5.036 4.120 -0.000 0.000 0.309 439 V C 0.215 176.352 176.094 0.072 0.000 1.148 439 V CA 1.101 63.450 62.300 0.082 0.000 0.990 439 V CB 1.900 33.785 31.823 0.103 0.000 1.039 439 V HN 2.901 nan 8.190 nan 0.000 0.430 440 G N 3.127 111.961 108.800 0.057 0.000 2.479 440 G HA2 0.009 3.969 3.960 -0.000 0.000 0.686 440 G HA3 0.009 3.969 3.960 -0.000 0.000 0.686 440 G C 0.497 175.423 174.900 0.044 0.000 1.295 440 G CA 0.323 45.453 45.100 0.051 0.000 0.922 440 G HN 2.018 nan 8.290 nan 0.000 0.582 441 S N -1.219 114.509 115.700 0.048 0.000 2.537 441 S HA 0.216 4.686 4.470 -0.000 0.000 0.240 441 S C 1.876 176.532 174.600 0.093 0.000 0.981 441 S CA 1.780 60.012 58.200 0.053 0.000 0.948 441 S CB 0.165 63.399 63.200 0.056 0.000 0.759 441 S HN 2.128 nan 8.310 nan 0.000 0.531 442 G N 0.973 109.844 108.800 0.119 0.000 3.377 442 G HA2 0.239 4.199 3.960 -0.000 0.000 0.257 442 G HA3 0.239 4.199 3.960 -0.000 0.000 0.257 442 G C 1.177 176.167 174.900 0.151 0.000 1.038 442 G CA 0.301 45.540 45.100 0.231 0.000 0.809 442 G HN 0.595 nan 8.290 nan 0.000 0.526 443 S N 0.663 116.398 115.700 0.060 0.000 2.383 443 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 443 S C 2.186 176.785 174.600 -0.002 0.000 1.030 443 S CA 0.801 59.028 58.200 0.045 0.000 1.002 443 S CB -0.240 62.982 63.200 0.037 0.000 0.829 443 S HN 0.073 nan 8.310 nan 0.000 0.467 444 L N 0.657 121.799 121.223 -0.135 0.000 2.017 444 L HA 0.152 4.491 4.340 -0.000 0.000 0.208 444 L C 2.362 179.136 176.870 -0.161 0.000 1.073 444 L CA 1.347 56.057 54.840 -0.216 0.000 0.745 444 L CB -1.644 40.174 42.059 -0.402 0.000 0.894 444 L HN 0.266 nan 8.230 nan 0.000 0.432 445 F N -0.328 119.642 119.950 0.034 0.000 2.171 445 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 445 F C 2.474 178.298 175.800 0.040 0.000 1.090 445 F CA 1.026 59.044 58.000 0.031 0.000 1.293 445 F CB -1.359 37.651 39.000 0.017 0.000 1.013 445 F HN 0.073 nan 8.300 nan 0.000 0.486 446 A N -0.112 122.844 122.820 0.226 0.000 1.898 446 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 446 A C 2.258 179.915 177.584 0.122 0.000 1.181 446 A CA 1.475 53.605 52.037 0.156 0.000 0.620 446 A CB -0.590 18.492 19.000 0.138 0.000 0.819 446 A HN 0.308 nan 8.150 nan 0.000 0.442 447 K N -0.159 120.318 120.400 0.128 0.000 2.097 447 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 447 K C 2.222 178.909 176.600 0.145 0.000 1.050 447 K CA 1.406 57.799 56.287 0.177 0.000 0.938 447 K CB -0.127 32.473 32.500 0.167 0.000 0.718 447 K HN 0.421 nan 8.250 nan 0.000 0.442 448 S N 0.302 116.069 115.700 0.111 0.000 2.428 448 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 448 S C 1.923 176.571 174.600 0.081 0.000 1.014 448 S CA 1.060 59.320 58.200 0.100 0.000 0.957 448 S CB -0.028 63.233 63.200 0.103 0.000 0.784 448 S HN 0.288 nan 8.310 nan 0.000 0.499 449 S N 1.491 117.240 115.700 0.081 0.000 2.357 449 S HA 0.055 4.525 4.470 -0.000 0.000 0.221 449 S C 1.889 176.480 174.600 -0.014 0.000 1.031 449 S CA 0.842 59.076 58.200 0.057 0.000 0.982 449 S CB -0.297 62.954 63.200 0.084 0.000 0.853 449 S HN 0.435 nan 8.310 nan 0.000 0.458 450 M N 1.089 120.630 119.600 -0.098 0.000 2.279 450 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 450 M C 2.284 178.337 176.300 -0.412 0.000 1.062 450 M CA 1.250 56.359 55.300 -0.318 0.000 1.099 450 M CB -0.323 31.909 32.600 -0.614 0.000 1.394 450 M HN 0.326 nan 8.290 nan 0.000 0.426 451 K N 0.748 121.019 120.400 -0.215 0.000 2.057 451 K HA -0.163 4.156 4.320 -0.000 0.000 0.207 451 K C 1.780 178.403 176.600 0.037 0.000 1.049 451 K CA 1.204 57.488 56.287 -0.004 0.000 0.931 451 K CB 0.154 32.732 32.500 0.129 0.000 0.714 451 K HN 0.141 nan 8.250 nan 0.000 0.440 452 K N 0.350 120.764 120.400 0.025 0.000 2.366 452 K HA -0.001 4.319 4.320 -0.000 0.000 0.198 452 K C 1.816 178.435 176.600 0.032 0.000 1.044 452 K CA 0.648 56.959 56.287 0.040 0.000 0.973 452 K CB 0.267 32.792 32.500 0.041 0.000 0.767 452 K HN 0.274 nan 8.250 nan 0.000 0.475 453 L N -1.035 120.196 121.223 0.013 0.000 2.638 453 L HA 0.078 4.418 4.340 -0.000 0.000 0.232 453 L C 1.904 178.795 176.870 0.036 0.000 1.099 453 L CA -0.060 54.790 54.840 0.016 0.000 0.883 453 L CB -0.186 41.878 42.059 0.008 0.000 1.136 453 L HN -0.036 nan 8.230 nan 0.000 0.492 454 Y N 1.787 122.023 120.300 -0.108 0.000 2.256 454 Y HA -0.295 4.255 4.550 -0.000 0.000 0.288 454 Y C 2.771 178.674 175.900 0.005 0.000 1.155 454 Y CA 1.359 59.416 58.100 -0.072 0.000 1.203 454 Y CB -0.203 38.205 38.460 -0.086 0.000 0.980 454 Y HN 0.275 nan 8.280 nan 0.000 0.530 455 S N -1.039 114.626 115.700 -0.059 0.000 2.507 455 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 455 S C 1.559 176.083 174.600 -0.126 0.000 0.988 455 S CA 1.090 59.226 58.200 -0.106 0.000 0.944 455 S CB -0.394 62.798 63.200 -0.013 0.000 0.762 455 S HN 0.653 nan 8.310 nan 0.000 0.526 456 Q N 0.552 120.286 119.800 -0.109 0.000 2.398 456 Q HA 0.215 4.555 4.340 -0.000 0.000 0.204 456 Q C -0.225 175.709 176.000 -0.111 0.000 0.932 456 Q CA 0.133 55.885 55.803 -0.085 0.000 0.916 456 Q CB 0.188 28.898 28.738 -0.048 0.000 1.024 456 Q HN 0.393 nan 8.270 nan 0.000 0.504 457 V N 2.400 122.202 119.914 -0.187 0.000 2.403 457 V HA -0.022 4.098 4.120 -0.000 0.000 0.265 457 V C 1.125 177.137 176.094 -0.137 0.000 1.034 457 V CA 1.037 63.242 62.300 -0.159 0.000 1.036 457 V CB 0.480 32.183 31.823 -0.199 0.000 1.032 457 V HN 0.392 nan 8.190 nan 0.000 0.478 458 T N -0.066 114.445 114.554 -0.072 0.000 2.975 458 T HA 0.294 4.644 4.350 -0.000 0.000 0.257 458 T C 0.149 174.849 174.700 -0.001 0.000 1.003 458 T CA 0.349 62.426 62.100 -0.038 0.000 0.932 458 T CB 0.178 69.022 68.868 -0.040 0.000 1.087 458 T HN 0.744 nan 8.240 nan 0.000 0.512 459 D N -1.363 119.016 120.400 -0.035 0.000 2.851 459 D HA 0.467 5.107 4.640 -0.000 0.000 0.339 459 D C 1.336 177.375 176.300 -0.436 0.000 1.347 459 D CA -0.387 53.556 54.000 -0.096 0.000 0.888 459 D CB 0.191 40.940 40.800 -0.085 0.000 1.431 459 D HN -0.090 nan 8.370 nan 0.000 0.509 460 G N -0.691 107.661 108.800 -0.746 0.000 2.418 460 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.217 460 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.217 460 G C 1.062 175.690 174.900 -0.452 0.000 1.158 460 G CA 1.378 45.859 45.100 -1.031 0.000 0.771 460 G HN 0.631 nan 8.290 nan 0.000 0.545 461 D N 0.194 120.437 120.400 -0.261 0.000 2.183 461 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 461 D C 2.752 178.979 176.300 -0.122 0.000 0.969 461 D CA 1.448 55.354 54.000 -0.156 0.000 0.842 461 D CB 0.031 40.765 40.800 -0.109 0.000 0.957 461 D HN 0.381 nan 8.370 nan 0.000 0.484 462 S N -1.308 114.317 115.700 -0.124 0.000 2.446 462 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 462 S C 2.210 176.777 174.600 -0.054 0.000 1.016 462 S CA 0.586 58.739 58.200 -0.079 0.000 0.943 462 S CB -0.392 62.765 63.200 -0.070 0.000 0.786 462 S HN 0.255 nan 8.310 nan 0.000 0.508 463 G N 2.243 110.999 108.800 -0.073 0.000 2.421 463 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 463 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 463 G C 1.357 176.279 174.900 0.036 0.000 1.171 463 G CA 0.952 46.066 45.100 0.024 0.000 0.775 463 G HN 0.481 nan 8.290 nan 0.000 0.543 464 L N 0.569 121.779 121.223 -0.023 0.000 2.083 464 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 464 L C 2.682 179.556 176.870 0.006 0.000 1.083 464 L CA 2.150 56.991 54.840 0.002 0.000 0.752 464 L CB -0.373 41.665 42.059 -0.034 0.000 0.899 464 L HN 0.256 nan 8.230 nan 0.000 0.433 465 R N -1.070 119.421 120.500 -0.015 0.000 2.090 465 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 465 R C 1.973 178.278 176.300 0.008 0.000 1.110 465 R CA 1.587 57.678 56.100 -0.014 0.000 0.973 465 R CB -0.256 30.024 30.300 -0.033 0.000 0.869 465 R HN 0.349 nan 8.270 nan 0.000 0.440 466 V N 1.267 121.193 119.914 0.020 0.000 2.515 466 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 466 V C 2.467 178.594 176.094 0.056 0.000 1.058 466 V CA 1.793 64.115 62.300 0.036 0.000 1.064 466 V CB -0.422 31.431 31.823 0.050 0.000 0.675 466 V HN 0.536 nan 8.190 nan 0.000 0.461 467 A N -0.273 122.589 122.820 0.070 0.000 1.929 467 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 467 A C 2.326 179.962 177.584 0.086 0.000 1.176 467 A CA 1.795 53.884 52.037 0.086 0.000 0.628 467 A CB -0.487 18.572 19.000 0.098 0.000 0.816 467 A HN 0.347 nan 8.150 nan 0.000 0.444 468 V N -0.097 119.861 119.914 0.073 0.000 2.453 468 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 468 V C 2.417 178.577 176.094 0.110 0.000 1.048 468 V CA 2.100 64.453 62.300 0.087 0.000 1.049 468 V CB -0.641 31.217 31.823 0.059 0.000 0.672 468 V HN 0.743 nan 8.190 nan 0.000 0.457 469 E N 0.367 120.614 120.200 0.078 0.000 2.106 469 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 469 E C 2.260 178.947 176.600 0.144 0.000 0.984 469 E CA 1.159 57.615 56.400 0.093 0.000 0.806 469 E CB -0.180 29.542 29.700 0.038 0.000 0.750 469 E HN 0.567 nan 8.360 nan 0.000 0.458 470 A N 0.938 123.823 122.820 0.108 0.000 1.902 470 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 470 A C 2.156 179.817 177.584 0.129 0.000 1.181 470 A CA 1.045 53.146 52.037 0.108 0.000 0.623 470 A CB -0.627 18.422 19.000 0.081 0.000 0.818 470 A HN 0.293 nan 8.150 nan 0.000 0.443 471 L N -2.188 119.114 121.223 0.132 0.000 2.141 471 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 471 L C 2.572 179.516 176.870 0.123 0.000 1.094 471 L CA 1.643 56.555 54.840 0.121 0.000 0.763 471 L CB -0.563 41.566 42.059 0.117 0.000 0.908 471 L HN 0.627 nan 8.230 nan 0.000 0.437 472 Y N 0.788 121.114 120.300 0.042 0.000 2.242 472 Y HA -0.246 4.304 4.550 -0.000 0.000 0.291 472 Y C 2.291 178.197 175.900 0.009 0.000 1.137 472 Y CA 1.526 59.642 58.100 0.027 0.000 1.181 472 Y CB -0.036 38.441 38.460 0.029 0.000 0.989 472 Y HN 0.195 nan 8.280 nan 0.000 0.527 473 D N 0.097 120.572 120.400 0.126 0.000 2.144 473 D HA -0.137 4.502 4.640 -0.000 0.000 0.200 473 D C 2.270 178.531 176.300 -0.065 0.000 0.978 473 D CA 1.250 55.265 54.000 0.025 0.000 0.833 473 D CB -0.336 40.528 40.800 0.106 0.000 0.961 473 D HN 0.491 nan 8.370 nan 0.000 0.470 474 A N 1.394 124.230 122.820 0.025 0.000 1.883 474 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 474 A C 2.348 179.884 177.584 -0.080 0.000 1.186 474 A CA 2.352 54.426 52.037 0.063 0.000 0.624 474 A CB -0.720 18.354 19.000 0.124 0.000 0.822 474 A HN 0.243 nan 8.150 nan 0.000 0.444 475 A N -0.624 122.121 122.820 -0.125 0.000 1.972 475 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 475 A C 1.838 179.260 177.584 -0.270 0.000 1.169 475 A CA 2.000 53.930 52.037 -0.178 0.000 0.635 475 A CB -0.580 18.309 19.000 -0.185 0.000 0.810 475 A HN 0.477 nan 8.150 nan 0.000 0.446 476 D N -0.231 119.949 120.400 -0.367 0.000 2.178 476 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 476 D C 0.925 177.016 176.300 -0.349 0.000 0.980 476 D CA 1.302 55.086 54.000 -0.360 0.000 0.842 476 D CB -0.039 40.546 40.800 -0.359 0.000 0.948 476 D HN 0.417 nan 8.370 nan 0.000 0.472 477 D N -0.882 119.219 120.400 -0.498 0.000 2.417 477 D HA 0.018 4.658 4.640 -0.000 0.000 0.207 477 D C -0.320 175.663 176.300 -0.528 0.000 1.075 477 D CA 0.062 53.619 54.000 -0.739 0.000 0.851 477 D CB 0.563 40.366 40.800 -1.662 0.000 0.976 477 D HN 0.159 nan 8.370 nan 0.000 0.505 478 D N 0.181 120.414 120.400 -0.278 0.000 2.453 478 D HA 0.058 4.698 4.640 -0.000 0.000 0.238 478 D C 1.240 177.518 176.300 -0.037 0.000 1.088 478 D CA -0.371 53.614 54.000 -0.025 0.000 0.854 478 D CB 1.240 42.134 40.800 0.158 0.000 1.076 478 D HN -0.195 nan 8.370 nan 0.000 0.533 479 S N 2.497 118.178 115.700 -0.032 0.000 2.465 479 S HA -0.168 4.302 4.470 -0.000 0.000 0.241 479 S C 1.741 176.332 174.600 -0.016 0.000 1.000 479 S CA 0.746 58.926 58.200 -0.034 0.000 0.964 479 S CB -0.148 63.036 63.200 -0.026 0.000 0.763 479 S HN 0.436 nan 8.310 nan 0.000 0.512 480 A N 0.492 123.316 122.820 0.006 0.000 2.251 480 A HA 0.345 4.665 4.320 -0.000 0.000 0.209 480 A C 0.935 178.525 177.584 0.010 0.000 1.187 480 A CA 0.249 52.292 52.037 0.011 0.000 0.823 480 A CB -0.191 18.824 19.000 0.025 0.000 0.846 480 A HN 0.447 nan 8.150 nan 0.000 0.486 481 T N 0.304 114.861 114.554 0.005 0.000 2.824 481 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 481 T C 0.279 174.964 174.700 -0.024 0.000 0.995 481 T CA -0.003 62.100 62.100 0.004 0.000 1.009 481 T CB 1.556 70.438 68.868 0.023 0.000 0.955 481 T HN 0.308 nan 8.240 nan 0.000 0.452 482 G N 1.431 110.219 108.800 -0.020 0.000 2.338 482 G HA2 0.559 4.519 3.960 -0.000 0.000 0.298 482 G HA3 0.559 4.519 3.960 -0.000 0.000 0.298 482 G C 0.419 175.296 174.900 -0.038 0.000 1.140 482 G CA -0.592 44.486 45.100 -0.037 0.000 0.860 482 G HN 0.862 nan 8.290 nan 0.000 0.470 483 G N 1.457 110.220 108.800 -0.060 0.000 2.588 483 G HA2 0.561 4.521 3.960 -0.000 0.000 0.281 483 G HA3 0.561 4.521 3.960 -0.000 0.000 0.281 483 G C -2.446 172.447 174.900 -0.011 0.000 1.236 483 G CA -1.064 44.013 45.100 -0.038 0.000 0.969 483 G HN 0.522 nan 8.290 nan 0.000 0.504 484 P HA 0.134 nan 4.420 nan 0.000 0.267 484 P C -0.838 176.356 177.300 -0.176 0.000 1.205 484 P CA -0.012 63.067 63.100 -0.035 0.000 0.765 484 P CB 0.829 32.667 31.700 0.230 0.000 0.828 485 D N 3.410 123.563 120.400 -0.410 0.000 2.443 485 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 485 D C 0.647 176.734 176.300 -0.356 0.000 1.097 485 D CA -0.298 53.523 54.000 -0.297 0.000 0.865 485 D CB 0.577 41.228 40.800 -0.248 0.000 1.034 485 D HN -0.005 nan 8.370 nan 0.000 0.511 486 L N 3.944 125.075 121.223 -0.153 0.000 2.109 486 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 486 L C 2.435 179.290 176.870 -0.026 0.000 1.086 486 L CA 0.840 55.660 54.840 -0.033 0.000 0.760 486 L CB -0.547 41.543 42.059 0.052 0.000 0.910 486 L HN 0.340 nan 8.230 nan 0.000 0.437 487 V N -0.468 119.420 119.914 -0.044 0.000 2.343 487 V HA -0.255 3.864 4.120 -0.000 0.000 0.247 487 V C 2.434 178.505 176.094 -0.038 0.000 1.051 487 V CA 1.694 63.977 62.300 -0.029 0.000 1.036 487 V CB -0.466 31.339 31.823 -0.030 0.000 0.654 487 V HN 0.417 nan 8.190 nan 0.000 0.451 488 R N -0.405 120.051 120.500 -0.075 0.000 2.300 488 R HA 0.251 4.591 4.340 -0.000 0.000 0.199 488 R C 1.492 177.747 176.300 -0.076 0.000 0.920 488 R CA 0.641 56.700 56.100 -0.070 0.000 1.046 488 R CB 0.271 30.522 30.300 -0.082 0.000 0.984 488 R HN 0.572 nan 8.270 nan 0.000 0.493 489 G N 2.020 110.747 108.800 -0.123 0.000 2.198 489 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 489 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 489 G C -0.026 174.749 174.900 -0.208 0.000 1.042 489 G CA -0.060 45.008 45.100 -0.052 0.000 0.791 489 G HN 0.229 nan 8.290 nan 0.000 0.502 490 I N -0.360 119.897 120.570 -0.522 0.000 2.377 490 I HA 0.719 4.889 4.170 -0.000 0.000 0.293 490 I C 0.050 175.706 176.117 -0.767 0.000 0.987 490 I CA -0.927 60.135 61.300 -0.397 0.000 1.185 490 I CB 1.075 38.947 38.000 -0.214 0.000 1.341 490 I HN -0.017 nan 8.210 nan 0.000 0.455 491 F N 5.167 125.122 119.950 0.009 0.000 2.620 491 F HA 0.573 5.100 4.527 0.000 0.000 0.320 491 F C -2.288 173.520 175.800 0.013 0.000 1.069 491 F CA -2.432 55.577 58.000 0.015 0.000 0.953 491 F CB 0.936 39.944 39.000 0.013 0.000 1.322 491 F HN 0.190 nan 8.300 nan 0.000 0.479 492 P HA 0.115 nan 4.420 nan 0.000 0.270 492 P C -0.518 176.849 177.300 0.112 0.000 1.221 492 P CA -0.044 63.131 63.100 0.124 0.000 0.788 492 P CB 0.397 32.175 31.700 0.129 0.000 0.904 493 T N -1.726 112.867 114.554 0.064 0.000 2.950 493 T HA 0.849 5.199 4.350 -0.000 0.000 0.288 493 T C -0.741 173.984 174.700 0.042 0.000 1.035 493 T CA -0.817 61.309 62.100 0.043 0.000 1.028 493 T CB 1.697 70.566 68.868 0.002 0.000 1.109 493 T HN 0.472 nan 8.240 nan 0.000 0.514 494 A N 0.757 123.600 122.820 0.037 0.000 2.594 494 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 494 A C -1.356 176.257 177.584 0.048 0.000 1.071 494 A CA -0.796 51.270 52.037 0.049 0.000 0.685 494 A CB 1.697 20.730 19.000 0.055 0.000 1.285 494 A HN 0.943 nan 8.150 nan 0.000 0.405 495 V N 2.008 121.963 119.914 0.069 0.000 2.656 495 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 495 V C -0.587 175.568 176.094 0.102 0.000 1.051 495 V CA -0.336 62.009 62.300 0.074 0.000 0.893 495 V CB 1.777 33.650 31.823 0.083 0.000 0.999 495 V HN 0.751 nan 8.190 nan 0.000 0.426 496 I N 5.068 125.697 120.570 0.098 0.000 2.530 496 I HA 0.583 4.753 4.170 -0.000 0.000 0.297 496 I C -0.926 175.266 176.117 0.126 0.000 1.011 496 I CA -0.610 60.778 61.300 0.147 0.000 1.107 496 I CB 2.084 40.163 38.000 0.132 0.000 1.285 496 I HN 0.427 nan 8.210 nan 0.000 0.436 497 I N 4.826 125.489 120.570 0.156 0.000 2.533 497 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 497 I C -1.264 174.892 176.117 0.064 0.000 1.056 497 I CA -0.543 60.819 61.300 0.104 0.000 1.057 497 I CB 2.032 40.126 38.000 0.156 0.000 1.240 497 I HN 0.565 nan 8.210 nan 0.000 0.423 498 D N 4.408 124.757 120.400 -0.086 0.000 2.867 498 D HA 0.444 5.084 4.640 -0.000 0.000 0.308 498 D C 0.764 176.575 176.300 -0.814 0.000 1.202 498 D CA -0.496 53.283 54.000 -0.369 0.000 1.035 498 D CB 0.812 41.545 40.800 -0.111 0.000 1.427 498 D HN 0.381 nan 8.370 nan 0.000 0.570 499 A N -0.559 121.665 122.820 -0.992 0.000 2.032 499 A HA -0.157 4.163 4.320 -0.000 0.000 0.221 499 A C 1.192 178.708 177.584 -0.114 0.000 1.165 499 A CA 1.737 53.369 52.037 -0.675 0.000 0.645 499 A CB -0.768 18.068 19.000 -0.274 0.000 0.807 499 A HN 0.517 nan 8.150 nan 0.000 0.453 500 D N -0.877 119.457 120.400 -0.109 0.000 2.340 500 D HA 0.356 4.995 4.640 -0.000 0.000 0.220 500 D C 1.051 177.276 176.300 -0.125 0.000 1.039 500 D CA 1.259 55.230 54.000 -0.048 0.000 0.866 500 D CB 0.177 40.946 40.800 -0.051 0.000 0.913 500 D HN 0.625 nan 8.370 nan 0.000 0.523 501 G N 0.331 109.012 108.800 -0.199 0.000 2.525 501 G HA2 0.150 4.109 3.960 -0.000 0.000 0.685 501 G HA3 0.150 4.109 3.960 -0.000 0.000 0.685 501 G C -0.750 174.011 174.900 -0.231 0.000 1.290 501 G CA -0.517 44.282 45.100 -0.502 0.000 0.915 501 G HN 0.311 nan 8.290 nan 0.000 0.548 502 A N -0.773 121.916 122.820 -0.218 0.000 2.328 502 A HA 0.799 5.119 4.320 -0.000 0.000 0.284 502 A C 0.258 177.813 177.584 -0.048 0.000 1.160 502 A CA 0.212 52.212 52.037 -0.062 0.000 0.818 502 A CB 0.989 19.982 19.000 -0.012 0.000 1.087 502 A HN 1.974 nan 8.150 nan 0.000 0.504 503 V N 2.446 122.356 119.914 -0.007 0.000 2.925 503 V HA 0.294 4.414 4.120 -0.000 0.000 0.311 503 V C -0.666 175.438 176.094 0.015 0.000 1.104 503 V CA -1.062 61.236 62.300 -0.005 0.000 0.954 503 V CB 2.153 33.969 31.823 -0.012 0.000 1.022 503 V HN 0.914 nan 8.190 nan 0.000 0.427 504 D N 1.548 121.955 120.400 0.012 0.000 2.382 504 D HA 0.320 4.960 4.640 -0.000 0.000 0.245 504 D C -0.270 176.037 176.300 0.011 0.000 1.120 504 D CA 0.124 54.133 54.000 0.015 0.000 0.890 504 D CB 2.113 42.919 40.800 0.011 0.000 1.201 504 D HN 0.250 nan 8.370 nan 0.000 0.433 505 V N 4.059 123.981 119.914 0.015 0.000 2.546 505 V HA 0.182 4.302 4.120 -0.000 0.000 0.284 505 V C -1.903 174.190 176.094 -0.001 0.000 1.050 505 V CA -1.360 60.943 62.300 0.005 0.000 0.981 505 V CB 1.046 32.874 31.823 0.009 0.000 0.990 505 V HN 0.425 nan 8.190 nan 0.000 0.474 506 P HA 0.105 nan 4.420 nan 0.000 0.271 506 P C 0.866 178.151 177.300 -0.025 0.000 1.216 506 P CA -0.081 63.010 63.100 -0.016 0.000 0.771 506 P CB 0.638 32.323 31.700 -0.024 0.000 0.864 507 E N 2.301 122.495 120.200 -0.011 0.000 2.130 507 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 507 E C 1.574 178.118 176.600 -0.094 0.000 0.998 507 E CA 1.975 58.368 56.400 -0.012 0.000 0.806 507 E CB -0.062 29.663 29.700 0.041 0.000 0.738 507 E HN 0.542 nan 8.360 nan 0.000 0.459 508 S N 0.393 116.042 115.700 -0.084 0.000 2.368 508 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 508 S C 2.026 176.532 174.600 -0.156 0.000 1.030 508 S CA 1.233 59.358 58.200 -0.125 0.000 0.999 508 S CB -0.368 62.786 63.200 -0.076 0.000 0.844 508 S HN 0.132 nan 8.310 nan 0.000 0.459 509 R N 1.696 122.127 120.500 -0.114 0.000 2.096 509 R HA 0.193 4.533 4.340 -0.000 0.000 0.235 509 R C 2.024 178.237 176.300 -0.146 0.000 1.127 509 R CA 1.604 57.637 56.100 -0.111 0.000 0.968 509 R CB -1.180 29.074 30.300 -0.077 0.000 0.861 509 R HN 0.638 nan 8.270 nan 0.000 0.440 510 I N 0.085 120.563 120.570 -0.154 0.000 2.315 510 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 510 I C 2.169 178.060 176.117 -0.376 0.000 1.117 510 I CA 1.188 62.389 61.300 -0.165 0.000 1.404 510 I CB -0.333 37.626 38.000 -0.067 0.000 1.071 510 I HN 0.229 nan 8.210 nan 0.000 0.419 511 A N 0.399 122.825 122.820 -0.656 0.000 1.968 511 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 511 A C 2.183 179.403 177.584 -0.608 0.000 1.169 511 A CA 1.295 52.550 52.037 -1.304 0.000 0.638 511 A CB -0.408 17.770 19.000 -1.371 0.000 0.812 511 A HN 0.400 nan 8.150 nan 0.000 0.446 512 E N -0.514 119.480 120.200 -0.343 0.000 2.051 512 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 512 E C 1.821 178.328 176.600 -0.154 0.000 0.991 512 E CA 1.042 57.324 56.400 -0.196 0.000 0.799 512 E CB -0.230 29.386 29.700 -0.140 0.000 0.748 512 E HN 0.380 nan 8.360 nan 0.000 0.449 513 L N 0.845 121.978 121.223 -0.149 0.000 2.012 513 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 513 L C 2.316 179.129 176.870 -0.095 0.000 1.073 513 L CA 1.942 56.719 54.840 -0.105 0.000 0.748 513 L CB -1.172 40.835 42.059 -0.086 0.000 0.891 513 L HN 0.088 nan 8.230 nan 0.000 0.431 514 A N -0.868 121.895 122.820 -0.095 0.000 1.902 514 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 514 A C 2.429 180.002 177.584 -0.019 0.000 1.181 514 A CA 1.440 53.474 52.037 -0.006 0.000 0.623 514 A CB -0.395 18.715 19.000 0.184 0.000 0.818 514 A HN 0.386 nan 8.150 nan 0.000 0.443 515 R N -0.540 119.941 120.500 -0.031 0.000 2.066 515 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 515 R C 2.522 178.786 176.300 -0.059 0.000 1.131 515 R CA 1.167 57.258 56.100 -0.015 0.000 0.955 515 R CB -0.563 29.725 30.300 -0.019 0.000 0.851 515 R HN 0.498 nan 8.270 nan 0.000 0.432 516 A N 1.533 124.307 122.820 -0.076 0.000 1.917 516 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 516 A C 2.188 179.709 177.584 -0.104 0.000 1.182 516 A CA 1.391 53.381 52.037 -0.078 0.000 0.633 516 A CB -0.551 18.405 19.000 -0.073 0.000 0.819 516 A HN 0.195 nan 8.150 nan 0.000 0.448 517 I N -0.461 120.021 120.570 -0.146 0.000 2.179 517 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 517 I C 2.305 178.251 176.117 -0.285 0.000 1.088 517 I CA 1.359 62.520 61.300 -0.231 0.000 1.357 517 I CB -0.259 37.547 38.000 -0.325 0.000 1.051 517 I HN 0.319 nan 8.210 nan 0.000 0.409 518 I N 0.382 120.794 120.570 -0.263 0.000 2.226 518 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 518 I C 2.401 178.456 176.117 -0.105 0.000 1.100 518 I CA 1.500 62.689 61.300 -0.184 0.000 1.374 518 I CB -0.346 37.615 38.000 -0.064 0.000 1.057 518 I HN 0.251 nan 8.210 nan 0.000 0.413 519 E N 0.353 120.501 120.200 -0.087 0.000 2.051 519 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 519 E C 2.330 178.881 176.600 -0.081 0.000 0.991 519 E CA 1.545 57.903 56.400 -0.070 0.000 0.799 519 E CB 0.025 29.692 29.700 -0.055 0.000 0.748 519 E HN 0.329 nan 8.360 nan 0.000 0.449 520 S N 0.507 116.158 115.700 -0.082 0.000 2.351 520 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 520 S C 1.834 176.391 174.600 -0.071 0.000 1.035 520 S CA 0.991 59.152 58.200 -0.065 0.000 1.031 520 S CB -0.197 62.965 63.200 -0.063 0.000 0.928 520 S HN 0.176 nan 8.310 nan 0.000 0.433 521 R N 1.151 121.600 120.500 -0.086 0.000 2.117 521 R HA -0.009 4.331 4.340 -0.000 0.000 0.243 521 R C 2.623 178.888 176.300 -0.059 0.000 1.143 521 R CA 1.147 57.217 56.100 -0.050 0.000 0.968 521 R CB -1.425 28.861 30.300 -0.023 0.000 0.863 521 R HN 0.418 nan 8.270 nan 0.000 0.444 522 S N -0.218 115.434 115.700 -0.079 0.000 2.383 522 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 522 S C 1.972 176.458 174.600 -0.190 0.000 1.026 522 S CA 1.245 59.386 58.200 -0.099 0.000 0.981 522 S CB -0.269 62.882 63.200 -0.082 0.000 0.818 522 S HN 0.528 nan 8.310 nan 0.000 0.472 523 G N 0.857 109.515 108.800 -0.236 0.000 2.421 523 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 523 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 523 G C 1.676 176.187 174.900 -0.649 0.000 1.171 523 G CA 0.876 45.680 45.100 -0.493 0.000 0.775 523 G HN 0.644 nan 8.290 nan 0.000 0.543 524 A N 1.012 123.689 122.820 -0.238 0.000 1.908 524 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 524 A C 2.043 179.601 177.584 -0.044 0.000 1.181 524 A CA 2.315 54.332 52.037 -0.032 0.000 0.627 524 A CB -0.625 18.398 19.000 0.038 0.000 0.818 524 A HN 0.444 nan 8.150 nan 0.000 0.445 525 D N -1.392 118.958 120.400 -0.084 0.000 2.144 525 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 525 D C 1.836 178.098 176.300 -0.064 0.000 0.978 525 D CA 1.833 55.805 54.000 -0.047 0.000 0.833 525 D CB -0.061 40.714 40.800 -0.040 0.000 0.961 525 D HN 0.356 nan 8.370 nan 0.000 0.470 526 T N -0.583 113.870 114.554 -0.168 0.000 2.857 526 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 526 T C 1.357 176.034 174.700 -0.038 0.000 1.048 526 T CA 0.644 62.653 62.100 -0.152 0.000 1.139 526 T CB -0.331 68.379 68.868 -0.262 0.000 0.874 526 T HN 0.130 nan 8.240 nan 0.000 0.455 527 F N 1.786 121.738 119.950 0.003 0.000 2.186 527 F HA 0.217 4.744 4.527 -0.000 0.000 0.299 527 F C 2.050 177.852 175.800 0.004 0.000 1.090 527 F CA -0.326 57.676 58.000 0.002 0.000 1.307 527 F CB -1.321 37.680 39.000 0.001 0.000 1.019 527 F HN 0.144 nan 8.300 nan 0.000 0.489 528 G N -1.120 107.790 108.800 0.183 0.000 2.494 528 G HA2 0.493 4.453 3.960 -0.000 0.000 0.270 528 G HA3 0.493 4.453 3.960 -0.000 0.000 0.270 528 G C -0.555 174.386 174.900 0.068 0.000 1.423 528 G CA 0.404 45.568 45.100 0.108 0.000 1.055 528 G HN 0.400 nan 8.290 nan 0.000 0.536 529 S N 0.000 115.729 115.700 0.048 0.000 2.498 529 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 529 S CA 0.000 58.220 58.200 0.033 0.000 1.107 529 S CB 0.000 63.220 63.200 0.034 0.000 0.593 529 S HN 0.000 nan 8.310 nan 0.000 0.517