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_R 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 0.000 174.734 174.700 0.057 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 2.909 117.501 114.554 0.062 0.000 2.991 302 T HA 0.674 5.024 4.350 -0.000 0.000 0.303 302 T C -0.925 173.823 174.700 0.080 0.000 1.015 302 T CA -0.527 61.619 62.100 0.076 0.000 1.007 302 T CB 0.831 69.752 68.868 0.088 0.000 1.034 302 T HN 0.488 nan 8.240 nan 0.000 0.446 303 I N 3.333 123.957 120.570 0.089 0.000 2.466 303 I HA 0.623 4.792 4.170 -0.000 0.000 0.289 303 I C -0.179 176.004 176.117 0.110 0.000 1.026 303 I CA -1.227 60.132 61.300 0.098 0.000 1.078 303 I CB 1.939 40.001 38.000 0.104 0.000 1.249 303 I HN 0.426 nan 8.210 nan 0.000 0.429 304 V N 2.658 122.641 119.914 0.116 0.000 3.019 304 V HA 1.041 5.160 4.120 -0.000 0.000 0.317 304 V C -0.391 175.788 176.094 0.142 0.000 1.094 304 V CA -0.614 61.764 62.300 0.129 0.000 1.000 304 V CB 1.811 33.707 31.823 0.121 0.000 1.060 304 V HN 0.845 nan 8.190 nan 0.000 0.443 305 A N 3.256 126.171 122.820 0.159 0.000 2.517 305 A HA 0.923 5.242 4.320 -0.000 0.000 0.297 305 A C -1.243 176.455 177.584 0.191 0.000 1.050 305 A CA -0.539 51.599 52.037 0.170 0.000 0.694 305 A CB 1.604 20.701 19.000 0.163 0.000 1.277 305 A HN 2.125 nan 8.150 nan 0.000 0.400 306 L N -1.218 120.135 121.223 0.217 0.000 2.465 306 L HA 0.768 5.107 4.340 -0.000 0.000 0.257 306 L C -0.689 176.353 176.870 0.286 0.000 0.988 306 L CA -0.865 54.133 54.840 0.262 0.000 0.827 306 L CB 1.509 43.767 42.059 0.332 0.000 1.397 306 L HN 0.498 nan 8.230 nan 0.000 0.410 307 K N 1.395 121.971 120.400 0.293 0.000 2.183 307 K HA 0.618 4.938 4.320 -0.000 0.000 0.274 307 K C -1.480 175.318 176.600 0.330 0.000 1.009 307 K CA -0.526 55.894 56.287 0.223 0.000 0.888 307 K CB 1.359 33.943 32.500 0.139 0.000 1.078 307 K HN 0.746 nan 8.250 nan 0.000 0.459 308 Y N 0.082 120.484 120.300 0.169 0.000 2.576 308 Y HA 0.543 5.092 4.550 -0.000 0.000 0.346 308 Y C -2.947 173.007 175.900 0.090 0.000 1.018 308 Y CA -3.748 54.416 58.100 0.107 0.000 1.050 308 Y CB 0.536 39.044 38.460 0.080 0.000 1.280 308 Y HN 0.402 nan 8.280 nan 0.000 0.474 309 P HA 0.171 nan 4.420 nan 0.000 0.262 309 P C 0.713 178.028 177.300 0.025 0.000 1.199 309 P CA 2.122 65.270 63.100 0.080 0.000 0.763 309 P CB 0.626 32.402 31.700 0.127 0.000 0.790 310 G N 1.995 110.765 108.800 -0.051 0.000 2.184 310 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.264 310 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.264 310 G C 0.394 175.223 174.900 -0.118 0.000 0.975 310 G CA -0.138 44.975 45.100 0.023 0.000 0.642 310 G HN 0.971 nan 8.290 nan 0.000 0.536 311 G N -2.248 106.129 108.800 -0.704 0.000 2.550 311 G HA2 0.804 4.764 3.960 -0.000 0.000 0.293 311 G HA3 0.804 4.764 3.960 -0.000 0.000 0.293 311 G C -0.923 173.460 174.900 -0.862 0.000 1.402 311 G CA 0.464 45.045 45.100 -0.864 0.000 0.784 311 G HN 1.720 nan 8.290 nan 0.000 0.482 312 V N -2.660 117.152 119.914 -0.170 0.000 2.876 312 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 312 V C -0.768 175.513 176.094 0.312 0.000 1.085 312 V CA -1.121 61.246 62.300 0.110 0.000 0.945 312 V CB 1.192 33.080 31.823 0.109 0.000 1.017 312 V HN 1.479 nan 8.190 nan 0.000 0.428 313 V N 5.437 125.545 119.914 0.323 0.000 2.656 313 V HA 0.794 4.914 4.120 -0.000 0.000 0.307 313 V C -0.684 175.526 176.094 0.192 0.000 1.051 313 V CA -0.614 61.837 62.300 0.253 0.000 0.893 313 V CB 1.872 33.829 31.823 0.222 0.000 0.999 313 V HN 1.160 nan 8.190 nan 0.000 0.426 314 M N 6.355 126.049 119.600 0.158 0.000 2.326 314 M HA 0.877 5.357 4.480 -0.000 0.000 0.306 314 M C -0.976 175.393 176.300 0.114 0.000 1.054 314 M CA -0.402 54.984 55.300 0.142 0.000 0.922 314 M CB 1.808 34.497 32.600 0.148 0.000 1.632 314 M HN 0.926 nan 8.290 nan 0.000 0.436 315 A N 3.028 125.913 122.820 0.108 0.000 2.449 315 A HA 0.948 5.268 4.320 -0.000 0.000 0.302 315 A C -0.833 176.803 177.584 0.088 0.000 1.048 315 A CA -0.492 51.599 52.037 0.090 0.000 0.708 315 A CB 1.832 20.885 19.000 0.088 0.000 1.274 315 A HN 0.941 nan 8.150 nan 0.000 0.410 316 G N 0.685 109.529 108.800 0.072 0.000 2.574 316 G HA2 0.600 4.559 3.960 -0.000 0.000 0.299 316 G HA3 0.600 4.559 3.960 -0.000 0.000 0.299 316 G C -0.919 174.016 174.900 0.060 0.000 1.298 316 G CA -0.309 44.831 45.100 0.068 0.000 0.952 316 G HN 0.875 nan 8.290 nan 0.000 0.477 317 D N -0.733 119.700 120.400 0.055 0.000 2.447 317 D HA 0.228 4.868 4.640 -0.000 0.000 0.265 317 D C 0.184 176.499 176.300 0.026 0.000 1.250 317 D CA -0.544 53.482 54.000 0.043 0.000 1.046 317 D CB 1.261 42.082 40.800 0.036 0.000 1.095 317 D HN 0.239 nan 8.370 nan 0.000 0.555 318 R N -0.732 119.774 120.500 0.011 0.000 2.476 318 R HA 0.162 4.501 4.340 -0.000 0.000 0.276 318 R C 0.673 176.969 176.300 -0.007 0.000 0.941 318 R CA -0.466 55.633 56.100 -0.001 0.000 1.088 318 R CB -0.132 30.160 30.300 -0.013 0.000 1.216 318 R HN 0.467 nan 8.270 nan 0.000 0.533 319 R N 1.055 121.552 120.500 -0.005 0.000 2.531 319 R HA 0.263 4.603 4.340 -0.000 0.000 0.273 319 R C -0.577 175.722 176.300 -0.001 0.000 1.070 319 R CA 0.132 56.227 56.100 -0.008 0.000 1.112 319 R CB 0.883 31.176 30.300 -0.011 0.000 1.049 319 R HN -0.038 nan 8.270 nan 0.000 0.508 320 S N 1.587 117.284 115.700 -0.004 0.000 2.571 320 S HA 0.478 4.947 4.470 -0.000 0.000 0.284 320 S C -1.266 173.331 174.600 -0.005 0.000 1.128 320 S CA -0.569 57.630 58.200 -0.002 0.000 0.970 320 S CB 1.481 64.680 63.200 -0.001 0.000 1.039 320 S HN 0.739 nan 8.310 nan 0.000 0.485 321 T N 1.612 116.164 114.554 -0.004 0.000 2.907 321 T HA 0.680 5.029 4.350 -0.000 0.000 0.292 321 T C -0.995 173.702 174.700 -0.005 0.000 1.043 321 T CA -0.775 61.322 62.100 -0.005 0.000 1.003 321 T CB 1.783 70.649 68.868 -0.003 0.000 1.084 321 T HN 0.471 nan 8.240 nan 0.000 0.483 322 Q N 0.835 120.632 119.800 -0.006 0.000 2.558 322 Q HA 0.552 4.891 4.340 -0.000 0.000 0.252 322 Q C 0.686 176.683 176.000 -0.006 0.000 1.015 322 Q CA 0.745 56.544 55.803 -0.006 0.000 0.720 322 Q CB 0.277 29.011 28.738 -0.007 0.000 1.215 322 Q HN 1.431 nan 8.270 nan 0.000 0.500 323 G N 3.428 112.225 108.800 -0.005 0.000 2.561 323 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.289 323 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.289 323 G C 0.746 175.644 174.900 -0.003 0.000 1.169 323 G CA 0.454 45.552 45.100 -0.003 0.000 0.980 323 G HN 0.649 nan 8.290 nan 0.000 0.550 324 N N 0.431 119.128 118.700 -0.004 0.000 2.416 324 N HA 0.193 4.933 4.740 -0.000 0.000 0.177 324 N C 1.114 176.619 175.510 -0.008 0.000 1.036 324 N CA 0.143 53.190 53.050 -0.006 0.000 0.901 324 N CB -0.040 38.444 38.487 -0.006 0.000 0.976 324 N HN 0.465 nan 8.380 nan 0.000 0.444 325 M N 1.289 120.885 119.600 -0.008 0.000 2.217 325 M HA 0.183 4.663 4.480 -0.000 0.000 0.354 325 M C -0.274 176.020 176.300 -0.010 0.000 1.225 325 M CA 0.075 55.370 55.300 -0.009 0.000 1.137 325 M CB 1.353 33.948 32.600 -0.008 0.000 1.576 325 M HN -0.049 nan 8.290 nan 0.000 0.461 326 I N 2.431 122.994 120.570 -0.013 0.000 2.379 326 I HA 0.021 4.191 4.170 -0.000 0.000 0.290 326 I C 0.952 177.061 176.117 -0.013 0.000 1.063 326 I CA 0.068 61.360 61.300 -0.014 0.000 1.351 326 I CB 0.934 38.923 38.000 -0.019 0.000 1.410 326 I HN 0.835 nan 8.210 nan 0.000 0.505 327 S N 3.325 119.018 115.700 -0.011 0.000 2.523 327 S HA 0.341 4.811 4.470 -0.000 0.000 0.217 327 S C 0.563 175.157 174.600 -0.009 0.000 0.996 327 S CA -0.233 57.962 58.200 -0.009 0.000 0.921 327 S CB 0.693 63.888 63.200 -0.007 0.000 0.829 327 S HN 0.701 nan 8.310 nan 0.000 0.495 328 G N 0.250 109.044 108.800 -0.010 0.000 2.733 328 G HA2 0.599 4.558 3.960 -0.000 0.000 0.297 328 G HA3 0.599 4.558 3.960 -0.000 0.000 0.297 328 G C -0.304 174.587 174.900 -0.016 0.000 1.422 328 G CA -0.907 44.187 45.100 -0.010 0.000 0.942 328 G HN 0.087 nan 8.290 nan 0.000 0.510 329 R N -0.114 120.374 120.500 -0.020 0.000 2.521 329 R HA 0.152 4.492 4.340 -0.000 0.000 0.289 329 R C -0.048 176.233 176.300 -0.032 0.000 0.936 329 R CA 0.293 56.375 56.100 -0.031 0.000 1.089 329 R CB 1.102 31.378 30.300 -0.039 0.000 1.348 329 R HN 0.589 nan 8.270 nan 0.000 0.536 330 D N -0.115 120.272 120.400 -0.021 0.000 2.673 330 D HA 0.053 4.692 4.640 -0.000 0.000 0.278 330 D C 0.006 176.299 176.300 -0.011 0.000 1.393 330 D CA -0.297 53.692 54.000 -0.017 0.000 0.805 330 D CB -0.004 40.787 40.800 -0.015 0.000 1.110 330 D HN -0.258 nan 8.370 nan 0.000 0.476 331 V N 1.015 120.924 119.914 -0.008 0.000 2.655 331 V HA 0.135 4.255 4.120 -0.000 0.000 0.300 331 V C 0.855 176.938 176.094 -0.018 0.000 1.044 331 V CA -0.059 62.239 62.300 -0.003 0.000 1.095 331 V CB 0.395 32.223 31.823 0.008 0.000 0.952 331 V HN 0.087 nan 8.190 nan 0.000 0.485 332 R N 4.009 124.482 120.500 -0.046 0.000 2.198 332 R HA 0.347 4.687 4.340 -0.000 0.000 0.339 332 R C 0.445 176.642 176.300 -0.173 0.000 1.020 332 R CA -0.382 55.646 56.100 -0.119 0.000 0.864 332 R CB 1.013 31.209 30.300 -0.173 0.000 1.105 332 R HN 0.644 nan 8.270 nan 0.000 0.463 333 K N 1.079 121.417 120.400 -0.104 0.000 2.353 333 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 333 K C -0.031 176.572 176.600 0.004 0.000 1.031 333 K CA 0.181 56.463 56.287 -0.008 0.000 1.079 333 K CB 1.013 33.546 32.500 0.054 0.000 0.857 333 K HN 0.188 nan 8.250 nan 0.000 0.535 334 V N 2.125 121.962 119.914 -0.128 0.000 2.384 334 V HA 0.290 4.409 4.120 -0.000 0.000 0.287 334 V C -0.972 175.035 176.094 -0.145 0.000 1.020 334 V CA -0.811 61.480 62.300 -0.015 0.000 0.850 334 V CB 0.379 32.219 31.823 0.028 0.000 0.987 334 V HN 0.063 nan 8.190 nan 0.000 0.436 335 Y N 3.814 124.163 120.300 0.081 0.000 2.468 335 Y HA 0.585 5.135 4.550 -0.000 0.000 0.342 335 Y C 0.323 176.274 175.900 0.085 0.000 1.021 335 Y CA -0.914 57.233 58.100 0.078 0.000 1.079 335 Y CB 1.871 40.382 38.460 0.084 0.000 1.226 335 Y HN 0.431 nan 8.280 nan 0.000 0.460 336 I N 2.988 123.690 120.570 0.220 0.000 2.322 336 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 336 I C 0.494 176.703 176.117 0.153 0.000 1.060 336 I CA 0.179 61.568 61.300 0.148 0.000 1.309 336 I CB 1.093 39.144 38.000 0.084 0.000 1.415 336 I HN 0.864 nan 8.210 nan 0.000 0.492 337 T N 3.432 118.075 114.554 0.148 0.000 2.896 337 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 337 T C 0.224 174.942 174.700 0.030 0.000 1.050 337 T CA 0.643 62.798 62.100 0.091 0.000 1.140 337 T CB -0.147 68.782 68.868 0.102 0.000 0.877 337 T HN 0.807 nan 8.240 nan 0.000 0.457 338 D N -0.654 119.776 120.400 0.049 0.000 2.768 338 D HA 0.170 4.810 4.640 -0.000 0.000 0.327 338 D C -0.350 175.960 176.300 0.016 0.000 1.302 338 D CA -0.696 53.324 54.000 0.034 0.000 0.897 338 D CB 0.096 40.920 40.800 0.040 0.000 1.420 338 D HN -0.263 nan 8.370 nan 0.000 0.494 339 D N -1.214 119.169 120.400 -0.029 0.000 2.265 339 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 339 D C 0.229 176.253 176.300 -0.460 0.000 0.977 339 D CA 1.438 55.293 54.000 -0.242 0.000 0.871 339 D CB 0.121 40.734 40.800 -0.312 0.000 0.925 339 D HN 0.365 nan 8.370 nan 0.000 0.485 340 Y N -0.507 119.849 120.300 0.093 0.000 2.707 340 Y HA 0.184 4.734 4.550 -0.000 0.000 0.249 340 Y C 0.073 176.072 175.900 0.164 0.000 1.166 340 Y CA -0.263 57.911 58.100 0.125 0.000 1.184 340 Y CB 0.841 39.392 38.460 0.152 0.000 1.240 340 Y HN -0.265 nan 8.280 nan 0.000 0.547 341 T N -0.150 114.549 114.554 0.242 0.000 2.909 341 T HA 0.879 5.229 4.350 -0.000 0.000 0.299 341 T C -0.712 174.112 174.700 0.208 0.000 1.073 341 T CA -0.877 61.376 62.100 0.255 0.000 0.999 341 T CB 2.226 71.248 68.868 0.256 0.000 1.098 341 T HN 0.062 nan 8.240 nan 0.000 0.477 342 A N 1.557 124.517 122.820 0.233 0.000 2.449 342 A HA 0.845 5.165 4.320 -0.000 0.000 0.302 342 A C -0.468 177.259 177.584 0.237 0.000 1.048 342 A CA -0.827 51.340 52.037 0.216 0.000 0.708 342 A CB 1.596 20.705 19.000 0.182 0.000 1.274 342 A HN 0.743 nan 8.150 nan 0.000 0.410 343 T N 0.804 115.507 114.554 0.249 0.000 2.861 343 T HA 0.724 5.074 4.350 -0.000 0.000 0.287 343 T C -0.003 174.844 174.700 0.244 0.000 1.003 343 T CA -0.193 62.040 62.100 0.221 0.000 0.977 343 T CB 1.918 70.894 68.868 0.180 0.000 0.996 343 T HN 1.257 nan 8.240 nan 0.000 0.448 344 G N 2.056 110.969 108.800 0.189 0.000 2.609 344 G HA2 0.707 4.667 3.960 -0.000 0.000 0.308 344 G HA3 0.707 4.667 3.960 -0.000 0.000 0.308 344 G C -0.992 173.997 174.900 0.148 0.000 1.369 344 G CA -0.635 44.577 45.100 0.186 0.000 0.958 344 G HN 0.741 nan 8.290 nan 0.000 0.499 345 I N 1.526 122.189 120.570 0.155 0.000 2.509 345 I HA 0.666 4.836 4.170 -0.000 0.000 0.293 345 I C 0.370 176.532 176.117 0.075 0.000 1.020 345 I CA -0.991 60.369 61.300 0.100 0.000 1.088 345 I CB 2.215 40.263 38.000 0.080 0.000 1.267 345 I HN 0.565 nan 8.210 nan 0.000 0.430 346 A N 3.776 126.626 122.820 0.051 0.000 2.313 346 A HA 1.006 5.326 4.320 -0.000 0.000 0.323 346 A C 0.269 177.852 177.584 -0.001 0.000 1.133 346 A CA 0.081 52.139 52.037 0.035 0.000 0.847 346 A CB 1.300 20.329 19.000 0.047 0.000 1.308 346 A HN 1.187 nan 8.150 nan 0.000 0.475 347 G N -0.853 107.943 108.800 -0.006 0.000 2.445 347 G HA2 0.035 3.995 3.960 -0.000 0.000 0.212 347 G HA3 0.035 3.995 3.960 -0.000 0.000 0.212 347 G C -0.054 174.819 174.900 -0.046 0.000 1.217 347 G CA -0.166 44.916 45.100 -0.030 0.000 1.002 347 G HN 1.409 nan 8.290 nan 0.000 0.574 348 T N 2.173 116.682 114.554 -0.075 0.000 2.761 348 T HA 0.462 4.811 4.350 -0.000 0.000 0.287 348 T C 1.833 176.478 174.700 -0.090 0.000 0.931 348 T CA 1.147 63.200 62.100 -0.078 0.000 1.164 348 T CB 0.923 69.734 68.868 -0.094 0.000 0.876 348 T HN 1.705 nan 8.240 nan 0.000 0.534 349 A N 4.431 127.220 122.820 -0.052 0.000 1.896 349 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 349 A C 2.590 180.144 177.584 -0.051 0.000 1.206 349 A CA 2.177 54.193 52.037 -0.034 0.000 0.647 349 A CB -1.173 17.821 19.000 -0.011 0.000 0.828 349 A HN 0.935 nan 8.150 nan 0.000 0.455 350 A N -1.070 121.715 122.820 -0.058 0.000 1.940 350 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 350 A C 2.244 179.763 177.584 -0.107 0.000 1.176 350 A CA 1.983 53.983 52.037 -0.061 0.000 0.631 350 A CB -0.835 18.134 19.000 -0.051 0.000 0.814 350 A HN 0.493 nan 8.150 nan 0.000 0.446 351 V N -0.437 119.368 119.914 -0.183 0.000 2.407 351 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 351 V C 3.028 178.850 176.094 -0.454 0.000 1.041 351 V CA 1.583 63.671 62.300 -0.354 0.000 1.040 351 V CB -1.284 30.261 31.823 -0.464 0.000 0.671 351 V HN 0.598 nan 8.190 nan 0.000 0.455 352 A N 0.197 122.830 122.820 -0.311 0.000 1.892 352 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 352 A C 2.402 179.937 177.584 -0.082 0.000 1.188 352 A CA 2.396 54.319 52.037 -0.190 0.000 0.631 352 A CB -0.829 18.131 19.000 -0.067 0.000 0.822 352 A HN 0.333 nan 8.150 nan 0.000 0.447 353 V N -0.029 119.855 119.914 -0.051 0.000 2.343 353 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 353 V C 2.534 178.594 176.094 -0.056 0.000 1.051 353 V CA 2.298 64.577 62.300 -0.034 0.000 1.036 353 V CB -0.709 31.132 31.823 0.030 0.000 0.654 353 V HN 0.797 nan 8.190 nan 0.000 0.451 354 E N -0.287 119.899 120.200 -0.023 0.000 2.051 354 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 354 E C 2.208 178.900 176.600 0.153 0.000 0.991 354 E CA 1.447 57.873 56.400 0.043 0.000 0.799 354 E CB -0.150 29.579 29.700 0.047 0.000 0.748 354 E HN 0.460 nan 8.360 nan 0.000 0.449 355 F N 1.113 121.001 119.950 -0.103 0.000 2.065 355 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 355 F C 2.540 178.266 175.800 -0.124 0.000 1.112 355 F CA 1.207 59.137 58.000 -0.118 0.000 1.212 355 F CB -1.373 37.539 39.000 -0.147 0.000 0.975 355 F HN 0.143 nan 8.300 nan 0.000 0.476 356 A N -0.381 122.434 122.820 -0.008 0.000 1.883 356 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 356 A C 2.389 179.879 177.584 -0.156 0.000 1.186 356 A CA 1.999 53.914 52.037 -0.205 0.000 0.624 356 A CB -0.843 17.677 19.000 -0.800 0.000 0.822 356 A HN 0.331 nan 8.150 nan 0.000 0.444 357 R N -1.144 119.261 120.500 -0.158 0.000 2.070 357 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 357 R C 2.071 178.359 176.300 -0.020 0.000 1.137 357 R CA 1.648 57.701 56.100 -0.077 0.000 0.945 357 R CB -0.435 29.837 30.300 -0.048 0.000 0.845 357 R HN 0.421 nan 8.270 nan 0.000 0.430 358 L N -0.102 121.126 121.223 0.008 0.000 2.017 358 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 358 L C 2.002 178.883 176.870 0.018 0.000 1.073 358 L CA 1.760 56.603 54.840 0.006 0.000 0.745 358 L CB -0.919 41.147 42.059 0.011 0.000 0.894 358 L HN 0.249 nan 8.230 nan 0.000 0.432 359 Y N 0.167 120.396 120.300 -0.117 0.000 2.165 359 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 359 Y C 2.338 178.195 175.900 -0.072 0.000 1.155 359 Y CA 1.635 59.659 58.100 -0.127 0.000 1.164 359 Y CB -0.664 37.697 38.460 -0.165 0.000 0.978 359 Y HN 0.254 nan 8.280 nan 0.000 0.513 360 A N -0.904 121.857 122.820 -0.097 0.000 1.898 360 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 360 A C 2.402 179.924 177.584 -0.103 0.000 1.181 360 A CA 1.863 53.816 52.037 -0.140 0.000 0.620 360 A CB -1.279 17.697 19.000 -0.040 0.000 0.819 360 A HN 0.302 nan 8.150 nan 0.000 0.442 361 V N 0.196 120.076 119.914 -0.056 0.000 2.343 361 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 361 V C 2.559 178.644 176.094 -0.014 0.000 1.051 361 V CA 2.396 64.681 62.300 -0.026 0.000 1.036 361 V CB -0.703 31.101 31.823 -0.031 0.000 0.654 361 V HN 0.820 nan 8.190 nan 0.000 0.451 362 E N -0.250 119.918 120.200 -0.052 0.000 2.077 362 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 362 E C 2.136 178.743 176.600 0.012 0.000 0.989 362 E CA 1.307 57.698 56.400 -0.015 0.000 0.800 362 E CB -0.080 29.597 29.700 -0.037 0.000 0.746 362 E HN 0.379 nan 8.360 nan 0.000 0.452 363 L N 1.269 122.414 121.223 -0.130 0.000 2.056 363 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 363 L C 2.352 179.234 176.870 0.020 0.000 1.078 363 L CA 1.950 56.717 54.840 -0.121 0.000 0.749 363 L CB -0.759 41.130 42.059 -0.283 0.000 0.901 363 L HN 0.255 nan 8.230 nan 0.000 0.433 364 E N -1.892 118.322 120.200 0.023 0.000 2.216 364 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 364 E C 2.157 178.816 176.600 0.097 0.000 0.988 364 E CA 0.582 57.015 56.400 0.055 0.000 0.834 364 E CB 0.038 29.759 29.700 0.035 0.000 0.772 364 E HN 0.555 nan 8.360 nan 0.000 0.479 365 H N -0.863 118.218 119.070 0.019 0.000 2.357 365 H HA -0.174 4.382 4.556 -0.000 0.000 0.301 365 H C 1.700 177.047 175.328 0.032 0.000 1.082 365 H CA 2.123 58.182 56.048 0.018 0.000 1.342 365 H CB -0.307 29.465 29.762 0.017 0.000 1.389 365 H HN 0.283 nan 8.280 nan 0.000 0.511 366 Y N 1.086 121.381 120.300 -0.008 0.000 2.145 366 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 366 Y C 2.685 178.538 175.900 -0.078 0.000 1.145 366 Y CA 2.096 60.158 58.100 -0.063 0.000 1.148 366 Y CB -0.217 38.229 38.460 -0.022 0.000 0.981 366 Y HN 0.369 nan 8.280 nan 0.000 0.507 367 E N 0.114 120.392 120.200 0.131 0.000 2.070 367 E HA -0.293 4.057 4.350 -0.000 0.000 0.197 367 E C 2.061 178.628 176.600 -0.056 0.000 1.004 367 E CA 1.851 58.291 56.400 0.066 0.000 0.805 367 E CB -0.066 29.687 29.700 0.089 0.000 0.744 367 E HN 0.441 nan 8.360 nan 0.000 0.451 368 K N -0.144 120.209 120.400 -0.079 0.000 2.057 368 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 368 K C 2.075 178.571 176.600 -0.174 0.000 1.050 368 K CA 0.803 57.028 56.287 -0.103 0.000 0.935 368 K CB -0.089 32.361 32.500 -0.084 0.000 0.715 368 K HN 0.074 nan 8.250 nan 0.000 0.439 369 L N 1.184 122.236 121.223 -0.285 0.000 2.056 369 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 369 L C 1.566 178.253 176.870 -0.305 0.000 1.078 369 L CA 1.865 56.508 54.840 -0.327 0.000 0.749 369 L CB -0.210 41.571 42.059 -0.463 0.000 0.901 369 L HN 0.136 nan 8.230 nan 0.000 0.433 370 E N -1.311 118.655 120.200 -0.391 0.000 2.481 370 E HA 0.231 4.581 4.350 -0.000 0.000 0.198 370 E C 1.573 178.072 176.600 -0.169 0.000 1.027 370 E CA 0.671 56.867 56.400 -0.341 0.000 0.900 370 E CB 0.196 29.532 29.700 -0.606 0.000 0.993 370 E HN 0.396 nan 8.360 nan 0.000 0.482 371 G N 1.157 109.883 108.800 -0.123 0.000 2.189 371 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 371 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 371 G C 0.292 175.191 174.900 -0.002 0.000 0.975 371 G CA 0.782 45.852 45.100 -0.051 0.000 0.644 371 G HN 0.320 nan 8.290 nan 0.000 0.537 372 V N 0.294 120.221 119.914 0.021 0.000 3.049 372 V HA 0.781 4.901 4.120 -0.000 0.000 0.309 372 V C -2.397 173.801 176.094 0.172 0.000 1.148 372 V CA -1.817 60.536 62.300 0.089 0.000 0.990 372 V CB 2.426 34.300 31.823 0.086 0.000 1.039 372 V HN 0.026 nan 8.190 nan 0.000 0.430 373 P HA 0.271 nan 4.420 nan 0.000 0.272 373 P C -0.854 176.536 177.300 0.149 0.000 1.230 373 P CA -0.338 62.871 63.100 0.182 0.000 0.788 373 P CB 0.394 32.193 31.700 0.165 0.000 0.949 374 L N 1.760 122.998 121.223 0.024 0.000 2.467 374 L HA 0.179 4.518 4.340 -0.000 0.000 0.270 374 L C 0.946 177.762 176.870 -0.090 0.000 1.205 374 L CA 0.551 55.254 54.840 -0.227 0.000 0.828 374 L CB -0.293 41.519 42.059 -0.412 0.000 1.101 374 L HN 0.505 nan 8.230 nan 0.000 0.479 375 T N 0.186 114.667 114.554 -0.120 0.000 2.860 375 T HA 0.039 4.389 4.350 -0.000 0.000 0.299 375 T C 1.171 175.858 174.700 -0.022 0.000 1.045 375 T CA -0.072 61.997 62.100 -0.052 0.000 1.071 375 T CB 0.107 68.925 68.868 -0.083 0.000 0.985 375 T HN 0.423 nan 8.240 nan 0.000 0.537 376 F N 1.916 121.833 119.950 -0.055 0.000 2.161 376 F HA -0.015 4.511 4.527 -0.000 0.000 0.300 376 F C 2.541 178.279 175.800 -0.103 0.000 1.089 376 F CA 1.742 59.712 58.000 -0.050 0.000 1.282 376 F CB -1.009 37.972 39.000 -0.032 0.000 1.010 376 F HN 0.779 nan 8.300 nan 0.000 0.485 377 A N 0.033 122.748 122.820 -0.175 0.000 1.933 377 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 377 A C 2.513 179.893 177.584 -0.341 0.000 1.175 377 A CA 1.603 53.465 52.037 -0.291 0.000 0.628 377 A CB -1.752 17.166 19.000 -0.136 0.000 0.814 377 A HN 0.492 nan 8.150 nan 0.000 0.444 378 G N -0.276 108.366 108.800 -0.262 0.000 2.402 378 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 378 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 378 G C 1.665 176.399 174.900 -0.276 0.000 1.162 378 G CA 1.057 45.999 45.100 -0.263 0.000 0.777 378 G HN 0.577 nan 8.290 nan 0.000 0.539 379 K N -0.023 120.198 120.400 -0.298 0.000 2.032 379 K HA 0.008 4.328 4.320 -0.000 0.000 0.209 379 K C 2.420 178.900 176.600 -0.200 0.000 1.048 379 K CA 1.047 57.205 56.287 -0.215 0.000 0.927 379 K CB -0.276 32.088 32.500 -0.226 0.000 0.712 379 K HN 0.312 nan 8.250 nan 0.000 0.441 380 I N 1.431 121.726 120.570 -0.460 0.000 2.163 380 I HA -0.333 3.836 4.170 -0.000 0.000 0.243 380 I C 2.301 178.205 176.117 -0.356 0.000 1.085 380 I CA 1.268 62.295 61.300 -0.455 0.000 1.347 380 I CB -0.411 37.068 38.000 -0.867 0.000 1.044 380 I HN 0.237 nan 8.210 nan 0.000 0.408 381 N N 0.888 119.353 118.700 -0.390 0.000 2.104 381 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 381 N C 1.961 177.400 175.510 -0.118 0.000 1.024 381 N CA 1.379 54.288 53.050 -0.235 0.000 0.853 381 N CB -0.012 38.367 38.487 -0.179 0.000 1.008 381 N HN 0.068 nan 8.380 nan 0.000 0.424 382 R N -0.032 120.406 120.500 -0.104 0.000 2.096 382 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 382 R C 1.907 178.154 176.300 -0.087 0.000 1.127 382 R CA 0.601 56.673 56.100 -0.047 0.000 0.968 382 R CB -1.056 29.250 30.300 0.009 0.000 0.861 382 R HN 0.329 nan 8.270 nan 0.000 0.440 383 L N 0.646 121.766 121.223 -0.172 0.000 2.109 383 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 383 L C 2.155 178.773 176.870 -0.420 0.000 1.086 383 L CA 1.784 56.292 54.840 -0.554 0.000 0.760 383 L CB -0.721 40.776 42.059 -0.938 0.000 0.910 383 L HN 0.102 nan 8.230 nan 0.000 0.437 384 A N -0.419 122.354 122.820 -0.079 0.000 1.930 384 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 384 A C 2.271 179.868 177.584 0.023 0.000 1.175 384 A CA 1.899 54.025 52.037 0.149 0.000 0.627 384 A CB -0.778 18.441 19.000 0.366 0.000 0.815 384 A HN 0.485 nan 8.150 nan 0.000 0.443 385 I N -1.118 119.431 120.570 -0.035 0.000 2.226 385 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 385 I C 2.707 178.759 176.117 -0.108 0.000 1.100 385 I CA 1.672 62.947 61.300 -0.042 0.000 1.374 385 I CB -0.208 37.768 38.000 -0.040 0.000 1.057 385 I HN 0.429 nan 8.210 nan 0.000 0.413 386 M N 0.222 119.685 119.600 -0.227 0.000 2.117 386 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 386 M C 2.296 178.371 176.300 -0.375 0.000 1.065 386 M CA 1.775 56.844 55.300 -0.385 0.000 1.114 386 M CB 0.030 32.246 32.600 -0.640 0.000 1.361 386 M HN 0.042 nan 8.290 nan 0.000 0.408 387 V N 0.223 119.951 119.914 -0.310 0.000 2.295 387 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 387 V C 2.371 178.494 176.094 0.048 0.000 1.049 387 V CA 2.182 64.450 62.300 -0.055 0.000 1.024 387 V CB -0.902 30.916 31.823 -0.009 0.000 0.648 387 V HN 0.514 nan 8.190 nan 0.000 0.447 388 R N 1.479 121.997 120.500 0.029 0.000 2.083 388 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 388 R C 2.209 178.533 176.300 0.040 0.000 1.137 388 R CA 2.116 58.244 56.100 0.048 0.000 0.951 388 R CB -1.371 28.957 30.300 0.046 0.000 0.851 388 R HN 0.441 nan 8.270 nan 0.000 0.434 389 G N -0.601 108.209 108.800 0.017 0.000 2.479 389 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 389 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 389 G C 1.275 176.214 174.900 0.064 0.000 1.115 389 G CA 1.027 46.142 45.100 0.026 0.000 0.757 389 G HN 0.485 nan 8.290 nan 0.000 0.560 390 N N -0.551 118.218 118.700 0.114 0.000 2.280 390 N HA 0.108 4.847 4.740 -0.000 0.000 0.192 390 N C 1.757 177.321 175.510 0.089 0.000 1.109 390 N CA -0.244 52.893 53.050 0.145 0.000 0.855 390 N CB -0.016 38.656 38.487 0.309 0.000 0.974 390 N HN 0.143 nan 8.380 nan 0.000 0.482 391 L N 0.524 121.789 121.223 0.071 0.000 2.042 391 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 391 L C 2.001 178.891 176.870 0.034 0.000 1.076 391 L CA 1.908 56.778 54.840 0.051 0.000 0.749 391 L CB -0.969 41.117 42.059 0.045 0.000 0.893 391 L HN 0.208 nan 8.230 nan 0.000 0.432 392 A N -0.751 122.087 122.820 0.030 0.000 1.902 392 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 392 A C 2.441 180.034 177.584 0.015 0.000 1.181 392 A CA 1.800 53.849 52.037 0.020 0.000 0.623 392 A CB -1.143 17.868 19.000 0.018 0.000 0.818 392 A HN 0.554 nan 8.150 nan 0.000 0.443 393 A N -0.208 122.623 122.820 0.018 0.000 1.930 393 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 393 A C 2.468 180.050 177.584 -0.003 0.000 1.175 393 A CA 1.923 53.964 52.037 0.006 0.000 0.627 393 A CB -0.930 18.075 19.000 0.008 0.000 0.815 393 A HN 1.046 nan 8.150 nan 0.000 0.443 394 A N -0.394 122.429 122.820 0.004 0.000 1.933 394 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 394 A C 2.200 179.783 177.584 -0.002 0.000 1.175 394 A CA 1.780 53.815 52.037 -0.004 0.000 0.628 394 A CB -0.550 18.459 19.000 0.014 0.000 0.814 394 A HN 0.537 nan 8.150 nan 0.000 0.444 395 M N -1.041 118.561 119.600 0.004 0.000 2.374 395 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 395 M C 1.589 177.889 176.300 -0.001 0.000 1.067 395 M CA 1.034 56.336 55.300 0.003 0.000 1.103 395 M CB -0.153 32.450 32.600 0.006 0.000 1.402 395 M HN 0.438 nan 8.290 nan 0.000 0.444 396 Q N -0.201 119.597 119.800 -0.003 0.000 2.247 396 Q HA 0.164 4.503 4.340 -0.000 0.000 0.205 396 Q C 0.800 176.794 176.000 -0.011 0.000 0.896 396 Q CA 0.229 56.028 55.803 -0.006 0.000 0.950 396 Q CB 0.539 29.274 28.738 -0.005 0.000 1.054 396 Q HN 0.698 nan 8.270 nan 0.000 0.482 397 G N 0.680 109.472 108.800 -0.014 0.000 2.141 397 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 397 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 397 G C 0.257 175.138 174.900 -0.032 0.000 0.984 397 G CA -0.270 44.818 45.100 -0.020 0.000 0.660 397 G HN 0.378 nan 8.290 nan 0.000 0.525 398 L N 0.535 121.735 121.223 -0.039 0.000 3.094 398 L HA 0.435 4.775 4.340 -0.000 0.000 0.254 398 L C 0.817 177.632 176.870 -0.093 0.000 1.298 398 L CA -0.743 54.057 54.840 -0.066 0.000 1.050 398 L CB 0.358 42.378 42.059 -0.064 0.000 1.420 398 L HN 0.262 nan 8.230 nan 0.000 0.548 399 L N 1.799 122.980 121.223 -0.069 0.000 2.455 399 L HA 0.496 4.836 4.340 -0.000 0.000 0.272 399 L C 0.142 176.943 176.870 -0.114 0.000 1.174 399 L CA 0.304 55.103 54.840 -0.068 0.000 0.869 399 L CB 0.814 42.857 42.059 -0.028 0.000 1.130 399 L HN 0.184 nan 8.230 nan 0.000 0.474 400 A N 6.677 129.410 122.820 -0.144 0.000 2.402 400 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 400 A C -1.349 176.222 177.584 -0.022 0.000 1.051 400 A CA -0.555 51.377 52.037 -0.175 0.000 0.716 400 A CB 0.834 19.546 19.000 -0.480 0.000 1.223 400 A HN 0.684 nan 8.150 nan 0.000 0.425 401 L N 4.678 125.913 121.223 0.021 0.000 2.305 401 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 401 L C -2.262 174.652 176.870 0.073 0.000 1.013 401 L CA -1.867 53.019 54.840 0.077 0.000 0.819 401 L CB 2.606 44.717 42.059 0.087 0.000 1.227 401 L HN 0.533 nan 8.230 nan 0.000 0.417 402 P HA 0.415 nan 4.420 nan 0.000 0.285 402 P C -1.476 175.900 177.300 0.127 0.000 1.285 402 P CA -0.735 62.362 63.100 -0.004 0.000 0.854 402 P CB 2.673 34.231 31.700 -0.236 0.000 1.180 403 L N 1.501 122.814 121.223 0.149 0.000 2.409 403 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 403 L C -1.444 175.566 176.870 0.233 0.000 0.980 403 L CA -0.914 54.072 54.840 0.243 0.000 0.826 403 L CB 1.410 43.581 42.059 0.187 0.000 1.268 403 L HN 0.167 nan 8.230 nan 0.000 0.407 404 L N 4.907 126.329 121.223 0.331 0.000 2.329 404 L HA 0.963 5.302 4.340 -0.000 0.000 0.279 404 L C -0.712 176.336 176.870 0.296 0.000 1.014 404 L CA -0.069 54.954 54.840 0.306 0.000 0.814 404 L CB 1.592 43.880 42.059 0.381 0.000 1.257 404 L HN 0.799 nan 8.230 nan 0.000 0.424 405 A N 2.978 125.966 122.820 0.279 0.000 2.393 405 A HA 0.966 5.286 4.320 -0.000 0.000 0.306 405 A C -0.471 177.275 177.584 0.270 0.000 1.050 405 A CA 0.135 52.321 52.037 0.247 0.000 0.724 405 A CB 1.530 20.650 19.000 0.200 0.000 1.248 405 A HN 1.030 nan 8.150 nan 0.000 0.424 406 G N -0.662 108.260 108.800 0.202 0.000 2.608 406 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 406 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 406 G C -2.168 172.762 174.900 0.049 0.000 1.425 406 G CA -0.436 44.778 45.100 0.190 0.000 0.787 406 G HN 1.080 nan 8.290 nan 0.000 0.484 407 Y N 0.870 121.160 120.300 -0.016 0.000 2.331 407 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 407 Y C -0.962 174.820 175.900 -0.197 0.000 0.960 407 Y CA -0.900 57.147 58.100 -0.089 0.000 1.130 407 Y CB 2.179 40.681 38.460 0.069 0.000 1.164 407 Y HN 0.447 nan 8.280 nan 0.000 0.458 408 D N 6.669 126.710 120.400 -0.597 0.000 2.380 408 D HA 0.103 4.743 4.640 -0.000 0.000 0.230 408 D C 1.237 177.273 176.300 -0.441 0.000 1.154 408 D CA -0.206 53.537 54.000 -0.428 0.000 0.859 408 D CB 0.495 41.050 40.800 -0.408 0.000 1.045 408 D HN 0.714 nan 8.370 nan 0.000 0.495 409 I N 1.027 121.391 120.570 -0.343 0.000 2.700 409 I HA -0.153 4.017 4.170 -0.000 0.000 0.261 409 I C 0.562 176.410 176.117 -0.447 0.000 1.219 409 I CA 1.021 62.083 61.300 -0.395 0.000 1.463 409 I CB -0.356 37.286 38.000 -0.598 0.000 1.092 409 I HN 0.277 nan 8.210 nan 0.000 0.452 410 H N 1.271 120.254 119.070 -0.146 0.000 2.551 410 H HA 0.521 5.077 4.556 -0.000 0.000 0.271 410 H C 1.434 176.697 175.328 -0.108 0.000 0.984 410 H CA 0.216 56.206 56.048 -0.097 0.000 1.164 410 H CB 0.130 29.857 29.762 -0.059 0.000 1.437 410 H HN 0.433 nan 8.280 nan 0.000 0.550 411 A N 0.663 123.428 122.820 -0.093 0.000 2.455 411 A HA 0.106 4.426 4.320 -0.000 0.000 0.244 411 A C 1.677 179.209 177.584 -0.086 0.000 1.099 411 A CA 0.404 52.373 52.037 -0.112 0.000 0.786 411 A CB 0.147 19.016 19.000 -0.220 0.000 1.051 411 A HN 0.486 nan 8.150 nan 0.000 0.508 412 S N -0.202 115.458 115.700 -0.067 0.000 2.329 412 S HA -0.075 4.395 4.470 -0.000 0.000 0.215 412 S C 0.606 175.174 174.600 -0.054 0.000 1.031 412 S CA 1.183 59.355 58.200 -0.046 0.000 0.985 412 S CB -0.525 62.656 63.200 -0.032 0.000 0.917 412 S HN 0.854 nan 8.310 nan 0.000 0.441 413 D N 2.957 123.318 120.400 -0.066 0.000 2.396 413 D HA 0.412 5.051 4.640 -0.000 0.000 0.225 413 D C -2.120 174.131 176.300 -0.082 0.000 1.121 413 D CA -2.542 51.425 54.000 -0.056 0.000 0.853 413 D CB 1.467 42.242 40.800 -0.043 0.000 1.043 413 D HN -0.054 nan 8.370 nan 0.000 0.500 414 P HA -0.155 nan 4.420 nan 0.000 0.220 414 P C 1.062 178.377 177.300 0.024 0.000 1.144 414 P CA 0.840 63.937 63.100 -0.006 0.000 0.800 414 P CB 0.251 31.991 31.700 0.068 0.000 0.772 415 Q N -1.495 118.306 119.800 0.003 0.000 2.378 415 Q HA 0.023 4.362 4.340 -0.000 0.000 0.205 415 Q C 1.742 177.723 176.000 -0.033 0.000 0.954 415 Q CA 1.054 56.863 55.803 0.010 0.000 0.901 415 Q CB -0.397 28.349 28.738 0.014 0.000 0.981 415 Q HN 0.193 nan 8.270 nan 0.000 0.483 416 S N -0.919 114.736 115.700 -0.076 0.000 2.629 416 S HA 0.283 4.753 4.470 -0.000 0.000 0.236 416 S C 1.354 175.835 174.600 -0.198 0.000 1.010 416 S CA 0.353 58.491 58.200 -0.102 0.000 0.981 416 S CB 0.257 63.415 63.200 -0.070 0.000 0.919 416 S HN 0.252 nan 8.310 nan 0.000 0.514 417 A N 0.938 123.560 122.820 -0.330 0.000 2.216 417 A HA 0.374 4.694 4.320 -0.000 0.000 0.214 417 A C 1.316 178.529 177.584 -0.618 0.000 1.160 417 A CA 0.575 52.248 52.037 -0.607 0.000 0.725 417 A CB -1.036 17.287 19.000 -1.128 0.000 0.784 417 A HN 0.617 nan 8.150 nan 0.000 0.472 418 G N -0.179 108.409 108.800 -0.353 0.000 2.491 418 G HA2 0.452 4.412 3.960 -0.000 0.000 0.242 418 G HA3 0.452 4.412 3.960 -0.000 0.000 0.242 418 G C -0.087 174.683 174.900 -0.216 0.000 1.266 418 G CA -0.425 44.550 45.100 -0.208 0.000 0.844 418 G HN 0.279 nan 8.290 nan 0.000 0.571 419 R N 0.779 121.163 120.500 -0.193 0.000 2.673 419 R HA 0.475 4.815 4.340 -0.000 0.000 0.281 419 R C -1.061 175.256 176.300 0.027 0.000 0.991 419 R CA -0.715 55.282 56.100 -0.172 0.000 0.896 419 R CB 2.240 32.197 30.300 -0.572 0.000 1.201 419 R HN 0.476 nan 8.270 nan 0.000 0.457 420 I N 2.237 122.856 120.570 0.082 0.000 2.478 420 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 420 I C -0.670 175.531 176.117 0.139 0.000 1.042 420 I CA -1.042 60.334 61.300 0.127 0.000 1.067 420 I CB 2.432 40.481 38.000 0.083 0.000 1.233 420 I HN 0.113 nan 8.210 nan 0.000 0.431 421 V N 4.325 124.347 119.914 0.180 0.000 2.531 421 V HA 0.467 4.587 4.120 -0.000 0.000 0.301 421 V C 0.063 176.191 176.094 0.057 0.000 1.034 421 V CA -0.622 61.728 62.300 0.084 0.000 0.865 421 V CB 1.754 33.602 31.823 0.041 0.000 0.995 421 V HN 0.839 nan 8.190 nan 0.000 0.424 422 S N 3.737 119.399 115.700 -0.064 0.000 2.651 422 S HA 0.882 5.352 4.470 -0.000 0.000 0.291 422 S C -0.999 173.486 174.600 -0.192 0.000 1.141 422 S CA -0.549 57.668 58.200 0.028 0.000 1.027 422 S CB 1.458 64.681 63.200 0.039 0.000 1.043 422 S HN 0.390 nan 8.310 nan 0.000 0.530 423 F N 0.609 120.609 119.950 0.084 0.000 2.565 423 F HA 0.445 4.972 4.527 -0.000 0.000 0.313 423 F C -0.095 175.739 175.800 0.057 0.000 1.091 423 F CA -0.861 57.191 58.000 0.088 0.000 0.915 423 F CB 1.901 40.946 39.000 0.074 0.000 1.208 423 F HN 0.750 nan 8.300 nan 0.000 0.453 424 D N 1.112 121.636 120.400 0.206 0.000 2.440 424 D HA 0.468 5.108 4.640 -0.000 0.000 0.258 424 D C 0.825 177.207 176.300 0.138 0.000 1.092 424 D CA -0.638 53.438 54.000 0.125 0.000 1.016 424 D CB 1.077 41.909 40.800 0.054 0.000 1.141 424 D HN 0.537 nan 8.370 nan 0.000 0.552 425 A N -0.011 122.864 122.820 0.092 0.000 2.076 425 A HA 0.081 4.400 4.320 -0.000 0.000 0.220 425 A C 1.921 179.556 177.584 0.085 0.000 1.160 425 A CA 1.804 53.891 52.037 0.084 0.000 0.653 425 A CB -1.067 17.965 19.000 0.054 0.000 0.801 425 A HN 0.694 nan 8.150 nan 0.000 0.455 426 A N -2.166 120.701 122.820 0.077 0.000 2.275 426 A HA 0.443 4.763 4.320 -0.000 0.000 0.212 426 A C 1.700 179.341 177.584 0.096 0.000 1.201 426 A CA 1.073 53.151 52.037 0.068 0.000 0.843 426 A CB -0.676 18.348 19.000 0.040 0.000 0.873 426 A HN 1.802 nan 8.150 nan 0.000 0.492 427 G N -1.568 107.321 108.800 0.149 0.000 2.175 427 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.244 427 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.244 427 G C 0.701 175.766 174.900 0.277 0.000 0.982 427 G CA 0.115 45.352 45.100 0.229 0.000 0.641 427 G HN 1.420 nan 8.290 nan 0.000 0.527 428 G N 0.733 109.617 108.800 0.140 0.000 2.365 428 G HA2 0.453 4.413 3.960 -0.000 0.000 0.249 428 G HA3 0.453 4.413 3.960 -0.000 0.000 0.249 428 G C 0.637 175.534 174.900 -0.005 0.000 1.288 428 G CA 0.340 45.440 45.100 -0.001 0.000 0.887 428 G HN 0.965 nan 8.290 nan 0.000 0.524 429 W N 2.145 123.324 121.300 -0.203 0.000 2.671 429 W HA 0.730 5.390 4.660 -0.000 0.000 0.360 429 W C -0.851 175.464 176.519 -0.340 0.000 1.128 429 W CA -1.435 55.605 57.345 -0.509 0.000 1.184 429 W CB 1.650 30.668 29.460 -0.736 0.000 1.415 429 W HN 0.435 nan 8.180 nan 0.000 0.604 430 N N 0.943 119.599 118.700 -0.073 0.000 2.554 430 N HA 0.277 5.017 4.740 -0.000 0.000 0.271 430 N C -2.124 173.417 175.510 0.051 0.000 1.081 430 N CA -0.505 52.505 53.050 -0.066 0.000 0.994 430 N CB 1.467 39.863 38.487 -0.151 0.000 1.641 430 N HN 0.497 nan 8.380 nan 0.000 0.511 431 I N 1.716 122.372 120.570 0.144 0.000 2.352 431 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 431 I C 0.630 176.766 176.117 0.032 0.000 1.036 431 I CA -0.528 60.847 61.300 0.125 0.000 1.336 431 I CB 0.818 38.928 38.000 0.183 0.000 1.407 431 I HN 0.506 nan 8.210 nan 0.000 0.497 432 E N 5.916 126.118 120.200 0.003 0.000 2.316 432 E HA 0.060 4.409 4.350 -0.000 0.000 0.275 432 E C -0.016 176.548 176.600 -0.059 0.000 1.029 432 E CA 0.392 56.760 56.400 -0.053 0.000 0.871 432 E CB 0.753 30.405 29.700 -0.080 0.000 1.022 432 E HN 0.525 nan 8.360 nan 0.000 0.418 433 E N 3.151 123.301 120.200 -0.083 0.000 2.526 433 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 433 E C 0.027 176.573 176.600 -0.089 0.000 0.997 433 E CA 0.056 56.418 56.400 -0.065 0.000 0.961 433 E CB 0.521 30.194 29.700 -0.045 0.000 1.030 433 E HN 0.590 nan 8.360 nan 0.000 0.483 434 E N -0.136 119.954 120.200 -0.182 0.000 2.476 434 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 434 E C 1.019 177.402 176.600 -0.362 0.000 1.029 434 E CA 0.300 56.553 56.400 -0.246 0.000 0.896 434 E CB 0.986 30.490 29.700 -0.327 0.000 1.012 434 E HN 0.327 nan 8.360 nan 0.000 0.475 435 G N 1.505 110.142 108.800 -0.271 0.000 2.241 435 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 435 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 435 G C -0.058 174.716 174.900 -0.210 0.000 0.998 435 G CA 0.588 45.544 45.100 -0.239 0.000 0.621 435 G HN 0.359 nan 8.290 nan 0.000 0.519 436 Y N -1.691 118.424 120.300 -0.309 0.000 2.638 436 Y HA 0.875 5.425 4.550 -0.000 0.000 0.335 436 Y C -0.668 175.183 175.900 -0.082 0.000 1.155 436 Y CA -1.226 56.773 58.100 -0.169 0.000 1.046 436 Y CB 1.220 39.553 38.460 -0.212 0.000 1.303 436 Y HN 0.409 nan 8.280 nan 0.000 0.460 437 Q N 1.489 121.381 119.800 0.153 0.000 2.575 437 Q HA 0.877 5.217 4.340 -0.000 0.000 0.290 437 Q C -2.050 174.042 176.000 0.153 0.000 0.963 437 Q CA -0.198 55.664 55.803 0.098 0.000 0.783 437 Q CB 2.555 31.315 28.738 0.037 0.000 1.467 437 Q HN 1.363 nan 8.270 nan 0.000 0.402 438 A N 0.621 123.515 122.820 0.124 0.000 2.606 438 A HA 0.872 5.192 4.320 -0.000 0.000 0.293 438 A C -1.703 175.938 177.584 0.095 0.000 1.082 438 A CA -0.266 51.841 52.037 0.117 0.000 0.685 438 A CB 1.849 20.920 19.000 0.118 0.000 1.284 438 A HN 0.765 nan 8.150 nan 0.000 0.408 439 V N 0.153 120.124 119.914 0.094 0.000 3.049 439 V HA 0.911 5.031 4.120 -0.000 0.000 0.309 439 V C 0.217 176.353 176.094 0.071 0.000 1.148 439 V CA 1.089 63.439 62.300 0.083 0.000 0.990 439 V CB 1.904 33.790 31.823 0.104 0.000 1.039 439 V HN 2.853 nan 8.190 nan 0.000 0.430 440 G N 3.156 111.989 108.800 0.055 0.000 2.423 440 G HA2 0.017 3.977 3.960 -0.000 0.000 0.684 440 G HA3 0.017 3.977 3.960 -0.000 0.000 0.684 440 G C 0.530 175.453 174.900 0.038 0.000 1.309 440 G CA 0.338 45.466 45.100 0.047 0.000 0.950 440 G HN 1.963 nan 8.290 nan 0.000 0.587 441 S N -1.252 114.472 115.700 0.040 0.000 2.469 441 S HA 0.165 4.634 4.470 -0.000 0.000 0.238 441 S C 1.965 176.607 174.600 0.070 0.000 0.998 441 S CA 1.918 60.144 58.200 0.042 0.000 0.957 441 S CB 0.097 63.326 63.200 0.048 0.000 0.764 441 S HN 2.120 nan 8.310 nan 0.000 0.514 442 G N 1.017 109.875 108.800 0.096 0.000 3.324 442 G HA2 0.248 4.208 3.960 -0.000 0.000 0.251 442 G HA3 0.248 4.208 3.960 -0.000 0.000 0.251 442 G C 1.210 176.180 174.900 0.117 0.000 1.072 442 G CA 0.315 45.525 45.100 0.184 0.000 0.787 442 G HN 0.611 nan 8.290 nan 0.000 0.537 443 S N 0.600 116.324 115.700 0.041 0.000 2.383 443 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 443 S C 2.184 176.778 174.600 -0.010 0.000 1.030 443 S CA 0.769 58.990 58.200 0.035 0.000 1.002 443 S CB -0.253 62.967 63.200 0.033 0.000 0.829 443 S HN 0.074 nan 8.310 nan 0.000 0.467 444 L N 0.592 121.730 121.223 -0.142 0.000 2.083 444 L HA 0.136 4.476 4.340 -0.000 0.000 0.209 444 L C 2.294 179.071 176.870 -0.155 0.000 1.083 444 L CA 1.348 56.063 54.840 -0.209 0.000 0.752 444 L CB -1.471 40.361 42.059 -0.379 0.000 0.899 444 L HN 0.271 nan 8.230 nan 0.000 0.433 445 F N -0.564 119.406 119.950 0.033 0.000 2.146 445 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 445 F C 2.474 178.294 175.800 0.033 0.000 1.096 445 F CA 0.968 58.985 58.000 0.028 0.000 1.275 445 F CB -1.409 37.601 39.000 0.017 0.000 1.008 445 F HN 0.066 nan 8.300 nan 0.000 0.480 446 A N 0.034 122.975 122.820 0.201 0.000 1.902 446 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 446 A C 2.254 179.888 177.584 0.084 0.000 1.181 446 A CA 1.616 53.731 52.037 0.131 0.000 0.623 446 A CB -0.627 18.444 19.000 0.119 0.000 0.818 446 A HN 0.322 nan 8.150 nan 0.000 0.443 447 K N -0.169 120.291 120.400 0.099 0.000 2.057 447 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 447 K C 2.256 178.910 176.600 0.090 0.000 1.050 447 K CA 1.432 57.800 56.287 0.134 0.000 0.935 447 K CB -0.159 32.455 32.500 0.190 0.000 0.715 447 K HN 0.412 nan 8.250 nan 0.000 0.439 448 S N 0.464 116.216 115.700 0.087 0.000 2.423 448 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 448 S C 1.967 176.601 174.600 0.057 0.000 1.014 448 S CA 1.165 59.415 58.200 0.082 0.000 0.965 448 S CB -0.074 63.184 63.200 0.097 0.000 0.785 448 S HN 0.302 nan 8.310 nan 0.000 0.495 449 S N 1.462 117.194 115.700 0.053 0.000 2.345 449 S HA 0.039 4.509 4.470 -0.000 0.000 0.219 449 S C 1.916 176.491 174.600 -0.041 0.000 1.031 449 S CA 0.869 59.090 58.200 0.035 0.000 0.984 449 S CB -0.319 62.919 63.200 0.065 0.000 0.874 449 S HN 0.426 nan 8.310 nan 0.000 0.451 450 M N 1.110 120.622 119.600 -0.147 0.000 2.202 450 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 450 M C 2.318 178.364 176.300 -0.423 0.000 1.063 450 M CA 1.466 56.542 55.300 -0.372 0.000 1.097 450 M CB -0.361 31.786 32.600 -0.755 0.000 1.382 450 M HN 0.346 nan 8.290 nan 0.000 0.413 451 K N 0.554 120.794 120.400 -0.266 0.000 2.063 451 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 451 K C 1.757 178.387 176.600 0.049 0.000 1.048 451 K CA 1.271 57.558 56.287 0.001 0.000 0.928 451 K CB 0.146 32.716 32.500 0.116 0.000 0.713 451 K HN 0.138 nan 8.250 nan 0.000 0.442 452 K N 0.227 120.642 120.400 0.025 0.000 2.305 452 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 452 K C 1.792 178.416 176.600 0.040 0.000 1.047 452 K CA 0.603 56.916 56.287 0.043 0.000 0.976 452 K CB 0.316 32.840 32.500 0.039 0.000 0.765 452 K HN 0.268 nan 8.250 nan 0.000 0.474 453 L N -0.866 120.373 121.223 0.026 0.000 2.638 453 L HA 0.086 4.425 4.340 -0.000 0.000 0.232 453 L C 1.848 178.758 176.870 0.066 0.000 1.099 453 L CA -0.057 54.802 54.840 0.032 0.000 0.883 453 L CB -0.144 41.925 42.059 0.015 0.000 1.136 453 L HN -0.029 nan 8.230 nan 0.000 0.492 454 Y N 1.725 121.987 120.300 -0.064 0.000 2.256 454 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 454 Y C 2.748 178.670 175.900 0.037 0.000 1.155 454 Y CA 1.390 59.483 58.100 -0.012 0.000 1.203 454 Y CB -0.188 38.293 38.460 0.035 0.000 0.980 454 Y HN 0.269 nan 8.280 nan 0.000 0.530 455 S N -0.991 114.697 115.700 -0.021 0.000 2.595 455 S HA -0.147 4.322 4.470 -0.000 0.000 0.235 455 S C 1.397 175.931 174.600 -0.109 0.000 0.974 455 S CA 0.919 59.065 58.200 -0.089 0.000 0.942 455 S CB -0.390 62.808 63.200 -0.004 0.000 0.766 455 S HN 0.665 nan 8.310 nan 0.000 0.536 456 Q N 0.476 120.218 119.800 -0.097 0.000 2.392 456 Q HA 0.242 4.581 4.340 -0.000 0.000 0.203 456 Q C -0.447 175.492 176.000 -0.102 0.000 0.917 456 Q CA -0.014 55.744 55.803 -0.075 0.000 0.939 456 Q CB 0.492 29.206 28.738 -0.040 0.000 1.063 456 Q HN 0.410 nan 8.270 nan 0.000 0.516 457 V N 2.328 122.132 119.914 -0.183 0.000 2.370 457 V HA 0.025 4.144 4.120 -0.000 0.000 0.257 457 V C 1.039 177.057 176.094 -0.128 0.000 1.064 457 V CA 0.724 62.929 62.300 -0.159 0.000 0.975 457 V CB 0.529 32.226 31.823 -0.210 0.000 1.067 457 V HN 0.335 nan 8.190 nan 0.000 0.485 458 T N -0.417 114.099 114.554 -0.063 0.000 3.040 458 T HA 0.352 4.702 4.350 -0.000 0.000 0.266 458 T C 0.017 174.726 174.700 0.016 0.000 1.005 458 T CA 0.278 62.363 62.100 -0.025 0.000 0.906 458 T CB 0.034 68.883 68.868 -0.030 0.000 1.082 458 T HN 0.750 nan 8.240 nan 0.000 0.531 459 D N -1.808 118.585 120.400 -0.013 0.000 2.769 459 D HA 0.393 5.032 4.640 -0.000 0.000 0.309 459 D C 1.255 177.280 176.300 -0.458 0.000 1.315 459 D CA -0.312 53.648 54.000 -0.067 0.000 0.780 459 D CB 0.222 40.985 40.800 -0.061 0.000 1.312 459 D HN -0.072 nan 8.370 nan 0.000 0.437 460 G N -0.373 107.925 108.800 -0.836 0.000 2.476 460 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 460 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 460 G C 1.063 175.674 174.900 -0.482 0.000 1.164 460 G CA 1.575 45.997 45.100 -1.131 0.000 0.768 460 G HN 0.666 nan 8.290 nan 0.000 0.560 461 D N 0.378 120.614 120.400 -0.274 0.000 2.117 461 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 461 D C 2.816 179.039 176.300 -0.129 0.000 0.982 461 D CA 1.741 55.644 54.000 -0.162 0.000 0.828 461 D CB -0.112 40.621 40.800 -0.111 0.000 0.967 461 D HN 0.379 nan 8.370 nan 0.000 0.464 462 S N -1.150 114.474 115.700 -0.125 0.000 2.428 462 S HA 0.006 4.476 4.470 -0.000 0.000 0.230 462 S C 2.188 176.750 174.600 -0.062 0.000 1.014 462 S CA 0.822 58.973 58.200 -0.081 0.000 0.957 462 S CB -0.561 62.597 63.200 -0.070 0.000 0.784 462 S HN 0.299 nan 8.310 nan 0.000 0.499 463 G N 1.980 110.724 108.800 -0.093 0.000 2.394 463 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.215 463 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.215 463 G C 1.326 176.232 174.900 0.010 0.000 1.165 463 G CA 0.799 45.896 45.100 -0.006 0.000 0.784 463 G HN 0.458 nan 8.290 nan 0.000 0.535 464 L N 0.828 122.021 121.223 -0.049 0.000 2.042 464 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 464 L C 2.648 179.515 176.870 -0.004 0.000 1.076 464 L CA 2.211 57.040 54.840 -0.017 0.000 0.749 464 L CB -0.603 41.425 42.059 -0.052 0.000 0.893 464 L HN 0.242 nan 8.230 nan 0.000 0.432 465 R N -0.990 119.495 120.500 -0.024 0.000 2.073 465 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 465 R C 2.087 178.390 176.300 0.004 0.000 1.134 465 R CA 1.873 57.962 56.100 -0.019 0.000 0.952 465 R CB -0.341 29.938 30.300 -0.036 0.000 0.850 465 R HN 0.361 nan 8.270 nan 0.000 0.433 466 V N 1.231 121.155 119.914 0.016 0.000 2.407 466 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 466 V C 2.506 178.633 176.094 0.054 0.000 1.055 466 V CA 1.829 64.150 62.300 0.035 0.000 1.049 466 V CB -0.606 31.250 31.823 0.053 0.000 0.662 466 V HN 0.542 nan 8.190 nan 0.000 0.455 467 A N -0.200 122.661 122.820 0.068 0.000 1.877 467 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 467 A C 2.380 180.014 177.584 0.083 0.000 1.186 467 A CA 2.126 54.213 52.037 0.084 0.000 0.620 467 A CB -0.713 18.343 19.000 0.094 0.000 0.822 467 A HN 0.334 nan 8.150 nan 0.000 0.443 468 V N 0.081 120.037 119.914 0.071 0.000 2.407 468 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 468 V C 2.508 178.670 176.094 0.112 0.000 1.055 468 V CA 2.323 64.675 62.300 0.088 0.000 1.049 468 V CB -0.715 31.143 31.823 0.059 0.000 0.662 468 V HN 0.799 nan 8.190 nan 0.000 0.455 469 E N 0.212 120.458 120.200 0.077 0.000 2.150 469 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 469 E C 2.187 178.871 176.600 0.140 0.000 0.985 469 E CA 1.143 57.596 56.400 0.089 0.000 0.814 469 E CB -0.180 29.538 29.700 0.029 0.000 0.752 469 E HN 0.580 nan 8.360 nan 0.000 0.466 470 A N 0.877 123.760 122.820 0.105 0.000 1.898 470 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 470 A C 2.148 179.806 177.584 0.123 0.000 1.181 470 A CA 0.857 52.953 52.037 0.098 0.000 0.620 470 A CB -0.523 18.516 19.000 0.065 0.000 0.819 470 A HN 0.303 nan 8.150 nan 0.000 0.442 471 L N -2.163 119.138 121.223 0.129 0.000 2.093 471 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 471 L C 2.571 179.514 176.870 0.121 0.000 1.085 471 L CA 1.670 56.581 54.840 0.120 0.000 0.755 471 L CB -0.616 41.514 42.059 0.119 0.000 0.904 471 L HN 0.588 nan 8.230 nan 0.000 0.435 472 Y N 1.065 121.391 120.300 0.044 0.000 2.145 472 Y HA -0.302 4.247 4.550 -0.000 0.000 0.286 472 Y C 2.392 178.301 175.900 0.014 0.000 1.145 472 Y CA 1.795 59.913 58.100 0.030 0.000 1.148 472 Y CB -0.132 38.347 38.460 0.031 0.000 0.981 472 Y HN 0.192 nan 8.280 nan 0.000 0.507 473 D N -0.155 120.337 120.400 0.154 0.000 2.178 473 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 473 D C 2.200 178.484 176.300 -0.026 0.000 0.980 473 D CA 1.289 55.328 54.000 0.065 0.000 0.842 473 D CB -0.328 40.544 40.800 0.120 0.000 0.948 473 D HN 0.501 nan 8.370 nan 0.000 0.472 474 A N 1.046 123.887 122.820 0.034 0.000 1.873 474 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 474 A C 2.325 179.877 177.584 -0.053 0.000 1.186 474 A CA 2.016 54.096 52.037 0.072 0.000 0.616 474 A CB -0.672 18.402 19.000 0.123 0.000 0.823 474 A HN 0.222 nan 8.150 nan 0.000 0.442 475 A N -0.404 122.352 122.820 -0.108 0.000 2.019 475 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 475 A C 1.800 179.235 177.584 -0.248 0.000 1.164 475 A CA 2.034 53.973 52.037 -0.164 0.000 0.644 475 A CB -0.599 18.288 19.000 -0.189 0.000 0.805 475 A HN 0.470 nan 8.150 nan 0.000 0.449 476 D N -0.349 119.854 120.400 -0.329 0.000 2.218 476 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 476 D C 0.673 176.792 176.300 -0.301 0.000 0.976 476 D CA 1.315 55.122 54.000 -0.321 0.000 0.853 476 D CB -0.025 40.596 40.800 -0.298 0.000 0.939 476 D HN 0.399 nan 8.370 nan 0.000 0.481 477 D N -1.063 119.086 120.400 -0.417 0.000 2.449 477 D HA 0.073 4.712 4.640 -0.000 0.000 0.210 477 D C -0.455 175.582 176.300 -0.438 0.000 1.094 477 D CA 0.016 53.636 54.000 -0.633 0.000 0.846 477 D CB 0.522 40.458 40.800 -1.441 0.000 1.003 477 D HN 0.125 nan 8.370 nan 0.000 0.504 478 D N -0.156 120.125 120.400 -0.199 0.000 2.462 478 D HA 0.097 4.737 4.640 -0.000 0.000 0.245 478 D C 1.113 177.400 176.300 -0.022 0.000 1.122 478 D CA -0.368 53.637 54.000 0.008 0.000 0.864 478 D CB 1.267 42.173 40.800 0.176 0.000 1.098 478 D HN -0.171 nan 8.370 nan 0.000 0.541 479 S N 2.443 118.130 115.700 -0.022 0.000 2.465 479 S HA -0.151 4.319 4.470 -0.000 0.000 0.241 479 S C 1.768 176.360 174.600 -0.013 0.000 1.000 479 S CA 0.711 58.894 58.200 -0.028 0.000 0.964 479 S CB -0.127 63.060 63.200 -0.023 0.000 0.763 479 S HN 0.441 nan 8.310 nan 0.000 0.512 480 A N 0.631 123.456 122.820 0.008 0.000 2.218 480 A HA 0.322 4.642 4.320 -0.000 0.000 0.209 480 A C 0.969 178.559 177.584 0.010 0.000 1.168 480 A CA 0.294 52.337 52.037 0.011 0.000 0.804 480 A CB -0.236 18.778 19.000 0.023 0.000 0.834 480 A HN 0.445 nan 8.150 nan 0.000 0.482 481 T N 0.474 115.032 114.554 0.007 0.000 2.794 481 T HA 0.518 4.867 4.350 -0.000 0.000 0.280 481 T C 0.316 175.002 174.700 -0.024 0.000 0.987 481 T CA 0.010 62.113 62.100 0.005 0.000 0.993 481 T CB 1.525 70.407 68.868 0.024 0.000 0.939 481 T HN 0.307 nan 8.240 nan 0.000 0.449 482 G N 1.676 110.464 108.800 -0.021 0.000 2.339 482 G HA2 0.541 4.501 3.960 -0.000 0.000 0.287 482 G HA3 0.541 4.501 3.960 -0.000 0.000 0.287 482 G C 0.480 175.354 174.900 -0.043 0.000 1.163 482 G CA -0.590 44.486 45.100 -0.039 0.000 0.872 482 G HN 0.861 nan 8.290 nan 0.000 0.464 483 G N 1.843 110.598 108.800 -0.074 0.000 2.588 483 G HA2 0.548 4.508 3.960 -0.000 0.000 0.281 483 G HA3 0.548 4.508 3.960 -0.000 0.000 0.281 483 G C -2.407 172.478 174.900 -0.025 0.000 1.236 483 G CA -1.038 44.022 45.100 -0.067 0.000 0.969 483 G HN 0.524 nan 8.290 nan 0.000 0.504 484 P HA 0.131 nan 4.420 nan 0.000 0.267 484 P C -0.810 176.384 177.300 -0.176 0.000 1.205 484 P CA -0.027 63.054 63.100 -0.030 0.000 0.765 484 P CB 0.823 32.669 31.700 0.243 0.000 0.828 485 D N 3.529 123.689 120.400 -0.401 0.000 2.467 485 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 485 D C 0.724 176.811 176.300 -0.356 0.000 1.103 485 D CA -0.307 53.516 54.000 -0.296 0.000 0.886 485 D CB 0.461 41.115 40.800 -0.244 0.000 1.025 485 D HN -0.007 nan 8.370 nan 0.000 0.514 486 L N 3.783 124.906 121.223 -0.166 0.000 2.093 486 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 486 L C 2.443 179.293 176.870 -0.034 0.000 1.085 486 L CA 0.898 55.710 54.840 -0.047 0.000 0.755 486 L CB -0.584 41.502 42.059 0.046 0.000 0.904 486 L HN 0.329 nan 8.230 nan 0.000 0.435 487 V N -0.480 119.405 119.914 -0.048 0.000 2.295 487 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 487 V C 2.425 178.495 176.094 -0.040 0.000 1.049 487 V CA 1.722 64.003 62.300 -0.032 0.000 1.024 487 V CB -0.480 31.324 31.823 -0.032 0.000 0.648 487 V HN 0.424 nan 8.190 nan 0.000 0.447 488 R N -0.244 120.210 120.500 -0.077 0.000 2.280 488 R HA 0.263 4.603 4.340 -0.000 0.000 0.195 488 R C 1.444 177.700 176.300 -0.075 0.000 0.935 488 R CA 0.639 56.697 56.100 -0.069 0.000 1.033 488 R CB 0.219 30.471 30.300 -0.078 0.000 0.964 488 R HN 0.569 nan 8.270 nan 0.000 0.489 489 G N 2.105 110.828 108.800 -0.128 0.000 2.256 489 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.272 489 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.272 489 G C -0.082 174.706 174.900 -0.186 0.000 1.076 489 G CA -0.098 44.964 45.100 -0.064 0.000 0.882 489 G HN 0.231 nan 8.290 nan 0.000 0.497 490 I N -0.425 119.840 120.570 -0.508 0.000 2.378 490 I HA 0.717 4.887 4.170 -0.000 0.000 0.291 490 I C 0.004 175.707 176.117 -0.690 0.000 0.992 490 I CA -0.953 60.132 61.300 -0.358 0.000 1.154 490 I CB 1.177 39.056 38.000 -0.201 0.000 1.315 490 I HN 0.001 nan 8.210 nan 0.000 0.448 491 F N 5.205 125.162 119.950 0.012 0.000 2.640 491 F HA 0.577 5.104 4.527 -0.000 0.000 0.324 491 F C -2.311 173.499 175.800 0.017 0.000 1.077 491 F CA -2.458 55.554 58.000 0.020 0.000 0.965 491 F CB 0.931 39.942 39.000 0.018 0.000 1.351 491 F HN 0.181 nan 8.300 nan 0.000 0.487 492 P HA 0.109 nan 4.420 nan 0.000 0.269 492 P C -0.494 176.875 177.300 0.115 0.000 1.217 492 P CA -0.058 63.122 63.100 0.132 0.000 0.783 492 P CB 0.410 32.191 31.700 0.135 0.000 0.898 493 T N -1.237 113.358 114.554 0.068 0.000 2.944 493 T HA 0.830 5.180 4.350 -0.000 0.000 0.284 493 T C -0.644 174.083 174.700 0.044 0.000 1.010 493 T CA -0.803 61.324 62.100 0.045 0.000 1.025 493 T CB 1.547 70.418 68.868 0.006 0.000 1.079 493 T HN 0.458 nan 8.240 nan 0.000 0.516 494 A N 0.847 123.689 122.820 0.036 0.000 2.574 494 A HA 0.704 5.024 4.320 -0.000 0.000 0.297 494 A C -1.255 176.356 177.584 0.044 0.000 1.062 494 A CA -0.790 51.276 52.037 0.048 0.000 0.686 494 A CB 1.722 20.752 19.000 0.050 0.000 1.285 494 A HN 0.900 nan 8.150 nan 0.000 0.403 495 V N 2.148 122.101 119.914 0.065 0.000 2.604 495 V HA 0.565 4.684 4.120 -0.000 0.000 0.305 495 V C -0.535 175.617 176.094 0.096 0.000 1.043 495 V CA -0.383 61.959 62.300 0.070 0.000 0.888 495 V CB 1.792 33.663 31.823 0.080 0.000 0.995 495 V HN 0.789 nan 8.190 nan 0.000 0.429 496 I N 4.925 125.548 120.570 0.088 0.000 2.474 496 I HA 0.579 4.749 4.170 -0.000 0.000 0.294 496 I C -1.050 175.141 176.117 0.123 0.000 1.005 496 I CA -0.548 60.831 61.300 0.133 0.000 1.113 496 I CB 1.696 39.758 38.000 0.103 0.000 1.289 496 I HN 0.496 nan 8.210 nan 0.000 0.436 497 I N 5.962 126.633 120.570 0.168 0.000 2.499 497 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 497 I C -1.311 174.849 176.117 0.073 0.000 1.048 497 I CA -0.563 60.804 61.300 0.113 0.000 1.062 497 I CB 1.812 39.908 38.000 0.161 0.000 1.238 497 I HN 0.499 nan 8.210 nan 0.000 0.426 498 D N 4.480 124.825 120.400 -0.093 0.000 2.798 498 D HA 0.453 5.093 4.640 -0.000 0.000 0.308 498 D C 0.783 176.584 176.300 -0.831 0.000 1.187 498 D CA -0.524 53.242 54.000 -0.390 0.000 1.033 498 D CB 0.912 41.643 40.800 -0.114 0.000 1.445 498 D HN 0.383 nan 8.370 nan 0.000 0.550 499 A N -0.553 121.657 122.820 -1.017 0.000 2.084 499 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 499 A C 1.183 178.698 177.584 -0.114 0.000 1.161 499 A CA 1.750 53.387 52.037 -0.666 0.000 0.653 499 A CB -0.765 18.080 19.000 -0.258 0.000 0.802 499 A HN 0.527 nan 8.150 nan 0.000 0.457 500 D N -0.885 119.448 120.400 -0.112 0.000 2.340 500 D HA 0.362 5.001 4.640 -0.000 0.000 0.220 500 D C 1.056 177.280 176.300 -0.127 0.000 1.039 500 D CA 1.235 55.206 54.000 -0.048 0.000 0.866 500 D CB 0.159 40.928 40.800 -0.052 0.000 0.913 500 D HN 0.627 nan 8.370 nan 0.000 0.523 501 G N 0.428 109.102 108.800 -0.210 0.000 2.525 501 G HA2 0.126 4.086 3.960 -0.000 0.000 0.685 501 G HA3 0.126 4.086 3.960 -0.000 0.000 0.685 501 G C -0.730 174.018 174.900 -0.253 0.000 1.290 501 G CA -0.512 44.265 45.100 -0.539 0.000 0.915 501 G HN 0.320 nan 8.290 nan 0.000 0.548 502 A N -0.792 121.885 122.820 -0.238 0.000 2.328 502 A HA 0.789 5.109 4.320 -0.000 0.000 0.284 502 A C 0.205 177.757 177.584 -0.054 0.000 1.160 502 A CA 0.130 52.122 52.037 -0.074 0.000 0.818 502 A CB 1.068 20.054 19.000 -0.023 0.000 1.087 502 A HN 1.941 nan 8.150 nan 0.000 0.504 503 V N 2.625 122.532 119.914 -0.013 0.000 2.789 503 V HA 0.289 4.408 4.120 -0.000 0.000 0.311 503 V C -0.713 175.387 176.094 0.010 0.000 1.073 503 V CA -1.017 61.278 62.300 -0.009 0.000 0.921 503 V CB 2.167 33.981 31.823 -0.014 0.000 1.009 503 V HN 0.906 nan 8.190 nan 0.000 0.426 504 D N 2.014 122.417 120.400 0.005 0.000 2.351 504 D HA 0.300 4.939 4.640 -0.000 0.000 0.251 504 D C -0.170 176.133 176.300 0.004 0.000 1.137 504 D CA 0.104 54.109 54.000 0.008 0.000 0.879 504 D CB 2.094 42.895 40.800 0.002 0.000 1.181 504 D HN 0.243 nan 8.370 nan 0.000 0.448 505 V N 4.635 124.554 119.914 0.008 0.000 2.614 505 V HA 0.137 4.256 4.120 -0.000 0.000 0.291 505 V C -1.859 174.231 176.094 -0.007 0.000 1.049 505 V CA -1.235 61.064 62.300 -0.001 0.000 1.038 505 V CB 0.793 32.617 31.823 0.001 0.000 0.980 505 V HN 0.423 nan 8.190 nan 0.000 0.481 506 P HA 0.123 nan 4.420 nan 0.000 0.271 506 P C 0.853 178.135 177.300 -0.029 0.000 1.216 506 P CA -0.144 62.944 63.100 -0.020 0.000 0.771 506 P CB 0.663 32.347 31.700 -0.027 0.000 0.864 507 E N 2.233 122.424 120.200 -0.015 0.000 2.114 507 E HA -0.270 4.079 4.350 -0.000 0.000 0.199 507 E C 1.649 178.190 176.600 -0.098 0.000 1.008 507 E CA 2.075 58.465 56.400 -0.017 0.000 0.810 507 E CB -0.119 29.602 29.700 0.035 0.000 0.739 507 E HN 0.547 nan 8.360 nan 0.000 0.456 508 S N 0.411 116.061 115.700 -0.084 0.000 2.374 508 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 508 S C 2.019 176.529 174.600 -0.152 0.000 1.037 508 S CA 1.411 59.540 58.200 -0.119 0.000 1.024 508 S CB -0.399 62.757 63.200 -0.072 0.000 0.861 508 S HN 0.138 nan 8.310 nan 0.000 0.456 509 R N 1.599 122.030 120.500 -0.115 0.000 2.075 509 R HA 0.224 4.564 4.340 -0.000 0.000 0.232 509 R C 2.106 178.316 176.300 -0.150 0.000 1.126 509 R CA 1.612 57.644 56.100 -0.113 0.000 0.963 509 R CB -1.152 29.101 30.300 -0.079 0.000 0.858 509 R HN 0.634 nan 8.270 nan 0.000 0.435 510 I N 0.267 120.743 120.570 -0.156 0.000 2.226 510 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 510 I C 2.269 178.152 176.117 -0.391 0.000 1.100 510 I CA 1.360 62.557 61.300 -0.170 0.000 1.374 510 I CB -0.424 37.532 38.000 -0.074 0.000 1.057 510 I HN 0.236 nan 8.210 nan 0.000 0.413 511 A N 0.559 122.973 122.820 -0.677 0.000 1.902 511 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 511 A C 2.211 179.420 177.584 -0.624 0.000 1.181 511 A CA 1.655 52.893 52.037 -1.332 0.000 0.623 511 A CB -0.541 17.736 19.000 -1.206 0.000 0.818 511 A HN 0.447 nan 8.150 nan 0.000 0.443 512 E N -0.571 119.422 120.200 -0.345 0.000 2.051 512 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 512 E C 1.854 178.361 176.600 -0.155 0.000 0.991 512 E CA 1.022 57.305 56.400 -0.195 0.000 0.799 512 E CB -0.247 29.371 29.700 -0.137 0.000 0.748 512 E HN 0.381 nan 8.360 nan 0.000 0.449 513 L N 0.913 122.043 121.223 -0.154 0.000 2.012 513 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 513 L C 2.351 179.165 176.870 -0.093 0.000 1.073 513 L CA 1.960 56.737 54.840 -0.106 0.000 0.748 513 L CB -1.238 40.769 42.059 -0.086 0.000 0.891 513 L HN 0.088 nan 8.230 nan 0.000 0.431 514 A N -0.767 121.997 122.820 -0.093 0.000 1.902 514 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 514 A C 2.419 180.001 177.584 -0.004 0.000 1.181 514 A CA 1.549 53.591 52.037 0.009 0.000 0.623 514 A CB -0.436 18.692 19.000 0.213 0.000 0.818 514 A HN 0.397 nan 8.150 nan 0.000 0.443 515 R N -0.516 119.974 120.500 -0.016 0.000 2.096 515 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 515 R C 2.452 178.723 176.300 -0.048 0.000 1.127 515 R CA 1.164 57.263 56.100 -0.001 0.000 0.968 515 R CB -0.501 29.797 30.300 -0.004 0.000 0.861 515 R HN 0.511 nan 8.270 nan 0.000 0.440 516 A N 1.339 124.117 122.820 -0.069 0.000 1.933 516 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 516 A C 2.150 179.673 177.584 -0.101 0.000 1.175 516 A CA 1.186 53.180 52.037 -0.072 0.000 0.628 516 A CB -0.428 18.532 19.000 -0.068 0.000 0.814 516 A HN 0.173 nan 8.150 nan 0.000 0.444 517 I N -0.410 120.071 120.570 -0.148 0.000 2.202 517 I HA -0.246 3.923 4.170 -0.000 0.000 0.242 517 I C 2.305 178.240 176.117 -0.303 0.000 1.091 517 I CA 1.263 62.418 61.300 -0.242 0.000 1.368 517 I CB -0.317 37.478 38.000 -0.342 0.000 1.058 517 I HN 0.301 nan 8.210 nan 0.000 0.410 518 I N 0.692 121.092 120.570 -0.284 0.000 2.163 518 I HA -0.314 3.855 4.170 -0.000 0.000 0.243 518 I C 2.468 178.524 176.117 -0.101 0.000 1.085 518 I CA 1.664 62.849 61.300 -0.192 0.000 1.347 518 I CB -0.478 37.495 38.000 -0.044 0.000 1.044 518 I HN 0.266 nan 8.210 nan 0.000 0.408 519 E N 0.452 120.606 120.200 -0.077 0.000 2.085 519 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 519 E C 2.324 178.887 176.600 -0.062 0.000 0.994 519 E CA 1.654 58.020 56.400 -0.056 0.000 0.801 519 E CB -0.132 29.543 29.700 -0.042 0.000 0.743 519 E HN 0.395 nan 8.360 nan 0.000 0.453 520 S N 0.578 116.238 115.700 -0.066 0.000 2.356 520 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 520 S C 1.838 176.413 174.600 -0.043 0.000 1.032 520 S CA 0.781 58.957 58.200 -0.040 0.000 1.005 520 S CB -0.090 63.082 63.200 -0.046 0.000 0.867 520 S HN 0.162 nan 8.310 nan 0.000 0.449 521 R N 1.574 122.030 120.500 -0.074 0.000 2.081 521 R HA 0.056 4.396 4.340 -0.000 0.000 0.235 521 R C 2.574 178.849 176.300 -0.042 0.000 1.131 521 R CA 1.211 57.285 56.100 -0.043 0.000 0.960 521 R CB -1.391 28.884 30.300 -0.040 0.000 0.856 521 R HN 0.352 nan 8.270 nan 0.000 0.436 522 S N 0.067 115.730 115.700 -0.062 0.000 2.348 522 S HA -0.111 4.359 4.470 -0.000 0.000 0.221 522 S C 2.055 176.550 174.600 -0.175 0.000 1.033 522 S CA 1.429 59.577 58.200 -0.088 0.000 1.010 522 S CB -0.635 62.517 63.200 -0.080 0.000 0.891 522 S HN 0.594 nan 8.310 nan 0.000 0.442 523 G N 1.548 110.223 108.800 -0.208 0.000 2.491 523 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 523 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 523 G C 1.593 176.124 174.900 -0.614 0.000 1.180 523 G CA 1.111 45.943 45.100 -0.448 0.000 0.774 523 G HN 0.601 nan 8.290 nan 0.000 0.562 524 A N 0.793 123.532 122.820 -0.135 0.000 1.933 524 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 524 A C 2.037 179.626 177.584 0.008 0.000 1.175 524 A CA 2.269 54.362 52.037 0.092 0.000 0.628 524 A CB -0.594 18.475 19.000 0.115 0.000 0.814 524 A HN 0.452 nan 8.150 nan 0.000 0.444 525 D N -0.954 119.409 120.400 -0.062 0.000 2.097 525 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 525 D C 1.891 178.147 176.300 -0.073 0.000 0.989 525 D CA 2.083 56.058 54.000 -0.042 0.000 0.827 525 D CB -0.211 40.564 40.800 -0.042 0.000 0.966 525 D HN 0.334 nan 8.370 nan 0.000 0.456 526 T N -0.512 113.929 114.554 -0.189 0.000 2.788 526 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 526 T C 1.489 176.118 174.700 -0.118 0.000 1.044 526 T CA 0.910 62.888 62.100 -0.203 0.000 1.139 526 T CB -0.424 68.243 68.868 -0.336 0.000 0.867 526 T HN 0.141 nan 8.240 nan 0.000 0.454 527 F N 1.463 121.414 119.950 0.002 0.000 2.186 527 F HA 0.221 4.747 4.527 -0.000 0.000 0.299 527 F C 2.060 177.862 175.800 0.003 0.000 1.090 527 F CA -0.113 57.888 58.000 0.002 0.000 1.307 527 F CB -1.182 37.818 39.000 0.000 0.000 1.019 527 F HN 0.175 nan 8.300 nan 0.000 0.489 528 G N -1.389 107.516 108.800 0.174 0.000 2.630 528 G HA2 0.396 4.355 3.960 -0.000 0.000 0.223 528 G HA3 0.396 4.355 3.960 -0.000 0.000 0.223 528 G C -0.385 174.553 174.900 0.062 0.000 1.434 528 G CA -0.077 45.086 45.100 0.105 0.000 1.057 528 G HN 0.188 nan 8.290 nan 0.000 0.570 529 S N 0.000 115.727 115.700 0.044 0.000 2.498 529 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 529 S CA 0.000 58.217 58.200 0.029 0.000 1.107 529 S CB 0.000 63.216 63.200 0.026 0.000 0.593 529 S HN 0.000 nan 8.310 nan 0.000 0.517