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 3mi0_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 RSGADTFGSD GGEKHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.736 174.700 0.061 0.000 1.109 301 T CA 0.000 62.127 62.100 0.045 0.000 1.349 301 T CB 0.000 68.896 68.868 0.046 0.000 0.612 302 T N 2.740 117.332 114.554 0.063 0.000 2.991 302 T HA 0.656 5.005 4.350 -0.001 0.000 0.303 302 T C -0.854 173.893 174.700 0.080 0.000 1.015 302 T CA -0.502 61.645 62.100 0.078 0.000 1.007 302 T CB 0.811 69.732 68.868 0.088 0.000 1.034 302 T HN 0.483 nan 8.240 nan 0.000 0.446 303 I N 3.346 123.970 120.570 0.090 0.000 2.465 303 I HA 0.652 4.821 4.170 -0.001 0.000 0.291 303 I C -0.132 176.050 176.117 0.108 0.000 1.014 303 I CA -1.193 60.165 61.300 0.097 0.000 1.093 303 I CB 1.910 39.973 38.000 0.105 0.000 1.267 303 I HN 0.440 nan 8.210 nan 0.000 0.431 304 V N 2.754 122.735 119.914 0.111 0.000 2.960 304 V HA 1.038 5.158 4.120 -0.001 0.000 0.315 304 V C -0.467 175.709 176.094 0.136 0.000 1.087 304 V CA -0.573 61.801 62.300 0.123 0.000 0.982 304 V CB 1.771 33.662 31.823 0.113 0.000 1.039 304 V HN 0.839 nan 8.190 nan 0.000 0.437 305 A N 3.520 126.431 122.820 0.152 0.000 2.520 305 A HA 0.959 5.279 4.320 -0.001 0.000 0.298 305 A C -1.218 176.477 177.584 0.184 0.000 1.051 305 A CA -0.529 51.605 52.037 0.162 0.000 0.690 305 A CB 1.698 20.791 19.000 0.156 0.000 1.281 305 A HN 2.245 nan 8.150 nan 0.000 0.402 306 L N -1.316 120.031 121.223 0.207 0.000 2.518 306 L HA 0.756 5.096 4.340 -0.001 0.000 0.257 306 L C -0.792 176.243 176.870 0.276 0.000 0.980 306 L CA -0.853 54.138 54.840 0.250 0.000 0.837 306 L CB 1.400 43.647 42.059 0.313 0.000 1.410 306 L HN 0.526 nan 8.230 nan 0.000 0.410 307 K N 1.412 121.977 120.400 0.275 0.000 2.143 307 K HA 0.659 4.979 4.320 -0.001 0.000 0.272 307 K C -1.419 175.372 176.600 0.317 0.000 1.001 307 K CA -0.490 55.915 56.287 0.196 0.000 0.915 307 K CB 1.325 33.896 32.500 0.118 0.000 1.047 307 K HN 0.748 nan 8.250 nan 0.000 0.458 308 Y N -0.904 119.497 120.300 0.167 0.000 2.609 308 Y HA 0.490 5.039 4.550 -0.001 0.000 0.342 308 Y C -2.954 172.997 175.900 0.085 0.000 1.058 308 Y CA -3.725 54.440 58.100 0.108 0.000 1.055 308 Y CB 0.358 38.866 38.460 0.080 0.000 1.292 308 Y HN 0.394 nan 8.280 nan 0.000 0.476 309 P HA 0.171 nan 4.420 nan 0.000 0.257 309 P C 0.688 178.041 177.300 0.089 0.000 1.189 309 P CA 2.398 65.567 63.100 0.114 0.000 0.780 309 P CB 0.226 32.008 31.700 0.137 0.000 0.772 310 G N 2.127 110.900 108.800 -0.045 0.000 2.176 310 G HA2 0.014 3.973 3.960 -0.001 0.000 0.232 310 G HA3 0.014 3.973 3.960 -0.001 0.000 0.232 310 G C 0.345 175.172 174.900 -0.123 0.000 0.986 310 G CA -0.301 44.808 45.100 0.015 0.000 0.643 310 G HN 0.938 nan 8.290 nan 0.000 0.522 311 G N -2.245 106.144 108.800 -0.684 0.000 2.428 311 G HA2 0.685 4.644 3.960 -0.001 0.000 0.305 311 G HA3 0.685 4.644 3.960 -0.001 0.000 0.305 311 G C -1.526 172.938 174.900 -0.726 0.000 1.260 311 G CA 0.406 45.112 45.100 -0.658 0.000 0.853 311 G HN 1.583 nan 8.290 nan 0.000 0.480 312 V N -1.096 118.681 119.914 -0.228 0.000 3.048 312 V HA 0.788 4.907 4.120 -0.001 0.000 0.303 312 V C -1.345 174.916 176.094 0.279 0.000 1.214 312 V CA -0.501 61.834 62.300 0.058 0.000 0.984 312 V CB 1.876 33.740 31.823 0.069 0.000 1.054 312 V HN 1.567 nan 8.190 nan 0.000 0.430 313 V N 7.202 127.298 119.914 0.303 0.000 2.735 313 V HA 0.783 4.902 4.120 -0.001 0.000 0.310 313 V C -0.755 175.451 176.094 0.187 0.000 1.061 313 V CA -0.508 61.941 62.300 0.248 0.000 0.913 313 V CB 1.854 33.818 31.823 0.235 0.000 1.005 313 V HN 1.042 nan 8.190 nan 0.000 0.428 314 M N 6.223 125.915 119.600 0.153 0.000 2.395 314 M HA 0.886 5.366 4.480 -0.001 0.000 0.307 314 M C -1.013 175.354 176.300 0.110 0.000 1.091 314 M CA -0.382 55.001 55.300 0.138 0.000 0.919 314 M CB 1.861 34.546 32.600 0.143 0.000 1.662 314 M HN 0.951 nan 8.290 nan 0.000 0.440 315 A N 2.863 125.745 122.820 0.103 0.000 2.475 315 A HA 0.966 5.286 4.320 -0.001 0.000 0.301 315 A C -0.874 176.758 177.584 0.081 0.000 1.059 315 A CA -0.486 51.601 52.037 0.084 0.000 0.710 315 A CB 1.902 20.953 19.000 0.085 0.000 1.288 315 A HN 0.958 nan 8.150 nan 0.000 0.408 316 G N 0.741 109.579 108.800 0.064 0.000 2.612 316 G HA2 0.578 4.538 3.960 -0.001 0.000 0.298 316 G HA3 0.578 4.538 3.960 -0.001 0.000 0.298 316 G C -0.962 173.967 174.900 0.049 0.000 1.336 316 G CA -0.297 44.838 45.100 0.058 0.000 0.953 316 G HN 0.891 nan 8.290 nan 0.000 0.482 317 D N -0.314 120.114 120.400 0.046 0.000 2.414 317 D HA 0.213 4.852 4.640 -0.001 0.000 0.251 317 D C 0.137 176.447 176.300 0.016 0.000 1.252 317 D CA -0.511 53.509 54.000 0.034 0.000 0.999 317 D CB 1.281 42.097 40.800 0.027 0.000 1.093 317 D HN 0.234 nan 8.370 nan 0.000 0.515 318 R N -0.676 119.825 120.500 0.001 0.000 2.508 318 R HA 0.156 4.496 4.340 -0.001 0.000 0.300 318 R C 0.534 176.824 176.300 -0.016 0.000 0.970 318 R CA -0.448 55.646 56.100 -0.011 0.000 1.102 318 R CB -0.124 30.162 30.300 -0.023 0.000 1.246 318 R HN 0.475 nan 8.270 nan 0.000 0.539 319 R N 1.730 122.222 120.500 -0.013 0.000 2.410 319 R HA 0.263 4.602 4.340 -0.001 0.000 0.288 319 R C -0.496 175.801 176.300 -0.006 0.000 1.051 319 R CA 0.065 56.156 56.100 -0.015 0.000 1.021 319 R CB 0.839 31.127 30.300 -0.020 0.000 1.032 319 R HN 0.076 nan 8.270 nan 0.000 0.481 320 S N 1.461 117.156 115.700 -0.009 0.000 2.536 320 S HA 0.580 5.049 4.470 -0.001 0.000 0.287 320 S C -0.706 173.889 174.600 -0.008 0.000 1.101 320 S CA -0.665 57.532 58.200 -0.004 0.000 0.950 320 S CB 2.024 65.223 63.200 -0.001 0.000 1.056 320 S HN 0.742 nan 8.310 nan 0.000 0.481 321 T N -0.347 114.203 114.554 -0.006 0.000 2.887 321 T HA 0.683 5.032 4.350 -0.001 0.000 0.292 321 T C -1.310 173.386 174.700 -0.007 0.000 1.087 321 T CA -0.858 61.237 62.100 -0.008 0.000 1.009 321 T CB 1.685 70.549 68.868 -0.007 0.000 1.203 321 T HN 0.697 nan 8.240 nan 0.000 0.518 322 Q N 0.822 120.617 119.800 -0.008 0.000 2.414 322 Q HA 0.503 4.842 4.340 -0.001 0.000 0.256 322 Q C 0.594 176.589 176.000 -0.007 0.000 0.974 322 Q CA -0.511 55.287 55.803 -0.008 0.000 0.723 322 Q CB 1.436 30.169 28.738 -0.008 0.000 1.281 322 Q HN 1.364 nan 8.270 nan 0.000 0.470 323 G N 3.163 111.960 108.800 -0.006 0.000 2.556 323 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.283 323 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.283 323 G C 0.537 175.433 174.900 -0.006 0.000 1.177 323 G CA 0.341 45.438 45.100 -0.005 0.000 0.978 323 G HN 0.603 nan 8.290 nan 0.000 0.554 324 N N 0.743 119.438 118.700 -0.008 0.000 2.446 324 N HA 0.083 4.822 4.740 -0.001 0.000 0.179 324 N C 1.218 176.719 175.510 -0.014 0.000 1.054 324 N CA 0.627 53.671 53.050 -0.011 0.000 0.905 324 N CB -0.114 38.366 38.487 -0.012 0.000 0.973 324 N HN 0.541 nan 8.380 nan 0.000 0.448 325 M N 1.013 120.605 119.600 -0.013 0.000 2.200 325 M HA 0.207 4.687 4.480 -0.001 0.000 0.355 325 M C 0.120 176.410 176.300 -0.016 0.000 1.283 325 M CA 0.017 55.308 55.300 -0.015 0.000 1.124 325 M CB 1.258 33.850 32.600 -0.013 0.000 1.625 325 M HN -0.187 nan 8.290 nan 0.000 0.463 326 I N 2.745 123.303 120.570 -0.020 0.000 2.421 326 I HA -0.003 4.167 4.170 -0.001 0.000 0.291 326 I C 1.011 177.116 176.117 -0.019 0.000 1.089 326 I CA 0.063 61.350 61.300 -0.022 0.000 1.354 326 I CB 0.690 38.673 38.000 -0.028 0.000 1.413 326 I HN 0.837 nan 8.210 nan 0.000 0.513 327 S N 3.434 119.124 115.700 -0.016 0.000 2.511 327 S HA 0.327 4.796 4.470 -0.001 0.000 0.214 327 S C 0.628 175.220 174.600 -0.014 0.000 0.997 327 S CA -0.152 58.039 58.200 -0.014 0.000 0.908 327 S CB 0.656 63.850 63.200 -0.011 0.000 0.803 327 S HN 0.701 nan 8.310 nan 0.000 0.504 328 G N 0.330 109.121 108.800 -0.016 0.000 2.733 328 G HA2 0.600 4.559 3.960 -0.001 0.000 0.297 328 G HA3 0.600 4.559 3.960 -0.001 0.000 0.297 328 G C -0.432 174.455 174.900 -0.023 0.000 1.422 328 G CA -0.994 44.096 45.100 -0.016 0.000 0.942 328 G HN 0.117 nan 8.290 nan 0.000 0.510 329 R N -0.318 120.165 120.500 -0.027 0.000 2.531 329 R HA 0.198 4.538 4.340 -0.001 0.000 0.316 329 R C -0.187 176.089 176.300 -0.040 0.000 0.955 329 R CA 0.367 56.443 56.100 -0.039 0.000 1.120 329 R CB 1.009 31.279 30.300 -0.050 0.000 1.361 329 R HN 0.585 nan 8.270 nan 0.000 0.534 330 D N -0.883 119.501 120.400 -0.027 0.000 2.636 330 D HA 0.067 4.707 4.640 -0.001 0.000 0.270 330 D C -0.103 176.187 176.300 -0.017 0.000 1.430 330 D CA -0.345 53.641 54.000 -0.024 0.000 0.796 330 D CB 0.314 41.102 40.800 -0.021 0.000 1.117 330 D HN -0.247 nan 8.370 nan 0.000 0.480 331 V N 0.916 120.822 119.914 -0.014 0.000 2.763 331 V HA 0.136 4.256 4.120 -0.001 0.000 0.306 331 V C 0.773 176.850 176.094 -0.030 0.000 1.059 331 V CA -0.021 62.272 62.300 -0.011 0.000 1.138 331 V CB 0.552 32.376 31.823 0.001 0.000 0.940 331 V HN 0.187 nan 8.190 nan 0.000 0.489 332 R N 3.577 124.042 120.500 -0.059 0.000 2.295 332 R HA 0.417 4.756 4.340 -0.001 0.000 0.324 332 R C 0.234 176.409 176.300 -0.208 0.000 0.968 332 R CA -0.533 55.485 56.100 -0.136 0.000 0.837 332 R CB 1.444 31.635 30.300 -0.182 0.000 1.133 332 R HN 0.643 nan 8.270 nan 0.000 0.450 333 K N 1.047 121.353 120.400 -0.156 0.000 2.373 333 K HA 0.170 4.490 4.320 -0.001 0.000 0.200 333 K C -0.106 176.449 176.600 -0.076 0.000 1.054 333 K CA 0.153 56.401 56.287 -0.066 0.000 1.065 333 K CB 1.187 33.705 32.500 0.031 0.000 0.886 333 K HN 0.192 nan 8.250 nan 0.000 0.546 334 V N 2.034 121.821 119.914 -0.210 0.000 2.384 334 V HA 0.319 4.439 4.120 -0.001 0.000 0.287 334 V C -1.030 174.927 176.094 -0.227 0.000 1.020 334 V CA -0.829 61.425 62.300 -0.076 0.000 0.850 334 V CB 0.546 32.370 31.823 0.001 0.000 0.987 334 V HN 0.061 nan 8.190 nan 0.000 0.436 335 Y N 3.728 124.077 120.300 0.081 0.000 2.429 335 Y HA 0.590 5.140 4.550 -0.001 0.000 0.342 335 Y C 0.286 176.235 175.900 0.082 0.000 1.004 335 Y CA -0.905 57.241 58.100 0.076 0.000 1.075 335 Y CB 1.808 40.318 38.460 0.082 0.000 1.214 335 Y HN 0.440 nan 8.280 nan 0.000 0.455 336 I N 2.767 123.464 120.570 0.212 0.000 2.379 336 I HA 0.033 4.202 4.170 -0.001 0.000 0.290 336 I C 0.790 176.996 176.117 0.150 0.000 1.063 336 I CA 0.199 61.585 61.300 0.144 0.000 1.351 336 I CB 1.029 39.077 38.000 0.079 0.000 1.410 336 I HN 0.855 nan 8.210 nan 0.000 0.505 337 T N 0.438 115.075 114.554 0.139 0.000 3.037 337 T HA 0.118 4.467 4.350 -0.001 0.000 0.251 337 T C 0.123 174.822 174.700 -0.001 0.000 1.079 337 T CA -0.032 62.116 62.100 0.081 0.000 1.067 337 T CB -0.056 68.890 68.868 0.130 0.000 0.948 337 T HN 0.731 nan 8.240 nan 0.000 0.496 338 D N -0.609 119.805 120.400 0.023 0.000 2.738 338 D HA 0.132 4.772 4.640 -0.001 0.000 0.308 338 D C -0.494 175.802 176.300 -0.006 0.000 1.311 338 D CA -0.628 53.375 54.000 0.005 0.000 0.799 338 D CB 0.179 40.977 40.800 -0.003 0.000 1.332 338 D HN -0.225 nan 8.370 nan 0.000 0.441 339 D N -1.049 119.325 120.400 -0.044 0.000 2.265 339 D HA -0.132 4.507 4.640 -0.001 0.000 0.208 339 D C 0.282 176.277 176.300 -0.508 0.000 0.977 339 D CA 1.462 55.313 54.000 -0.248 0.000 0.871 339 D CB 0.061 40.691 40.800 -0.283 0.000 0.925 339 D HN 0.363 nan 8.370 nan 0.000 0.485 340 Y N -0.709 119.636 120.300 0.074 0.000 2.707 340 Y HA 0.167 4.717 4.550 -0.001 0.000 0.249 340 Y C 0.361 176.359 175.900 0.163 0.000 1.166 340 Y CA -0.413 57.752 58.100 0.109 0.000 1.184 340 Y CB 0.759 39.293 38.460 0.123 0.000 1.240 340 Y HN -0.202 nan 8.280 nan 0.000 0.547 341 T N -1.795 112.893 114.554 0.223 0.000 2.923 341 T HA 0.905 5.255 4.350 -0.001 0.000 0.311 341 T C -0.872 173.952 174.700 0.208 0.000 1.183 341 T CA -0.784 61.475 62.100 0.264 0.000 1.020 341 T CB 2.072 71.124 68.868 0.306 0.000 1.165 341 T HN 0.082 nan 8.240 nan 0.000 0.482 342 A N 1.498 124.458 122.820 0.233 0.000 2.435 342 A HA 0.868 5.188 4.320 -0.001 0.000 0.304 342 A C -0.311 177.419 177.584 0.243 0.000 1.064 342 A CA -0.903 51.264 52.037 0.216 0.000 0.727 342 A CB 1.817 20.924 19.000 0.177 0.000 1.284 342 A HN 0.944 nan 8.150 nan 0.000 0.415 343 T N 0.813 115.521 114.554 0.257 0.000 2.848 343 T HA 0.681 5.031 4.350 -0.001 0.000 0.285 343 T C 0.032 174.891 174.700 0.265 0.000 0.995 343 T CA -0.135 62.104 62.100 0.232 0.000 0.970 343 T CB 1.773 70.759 68.868 0.195 0.000 0.976 343 T HN 1.174 nan 8.240 nan 0.000 0.441 344 G N 2.288 111.213 108.800 0.209 0.000 2.513 344 G HA2 0.744 4.704 3.960 -0.001 0.000 0.317 344 G HA3 0.744 4.704 3.960 -0.001 0.000 0.317 344 G C -0.936 174.073 174.900 0.182 0.000 1.277 344 G CA -0.672 44.548 45.100 0.200 0.000 0.955 344 G HN 0.735 nan 8.290 nan 0.000 0.484 345 I N 1.010 121.696 120.570 0.193 0.000 2.608 345 I HA 0.691 4.861 4.170 -0.001 0.000 0.295 345 I C 0.152 176.340 176.117 0.119 0.000 1.049 345 I CA -1.080 60.314 61.300 0.156 0.000 1.063 345 I CB 2.243 40.340 38.000 0.162 0.000 1.248 345 I HN 0.594 nan 8.210 nan 0.000 0.424 346 A N 3.373 126.252 122.820 0.098 0.000 2.386 346 A HA 1.016 5.336 4.320 -0.001 0.000 0.308 346 A C 0.112 177.724 177.584 0.048 0.000 1.128 346 A CA 0.016 52.097 52.037 0.072 0.000 0.789 346 A CB 1.620 20.665 19.000 0.076 0.000 1.325 346 A HN 1.253 nan 8.150 nan 0.000 0.437 347 G N -0.747 108.071 108.800 0.029 0.000 2.418 347 G HA2 0.107 4.066 3.960 -0.001 0.000 0.206 347 G HA3 0.107 4.066 3.960 -0.001 0.000 0.206 347 G C -0.069 174.821 174.900 -0.016 0.000 1.202 347 G CA -0.170 44.934 45.100 0.007 0.000 1.061 347 G HN 1.374 nan 8.290 nan 0.000 0.563 348 T N 2.050 116.577 114.554 -0.046 0.000 2.817 348 T HA 0.463 4.812 4.350 -0.001 0.000 0.295 348 T C 1.804 176.461 174.700 -0.071 0.000 0.958 348 T CA 1.131 63.195 62.100 -0.060 0.000 1.157 348 T CB 1.098 69.915 68.868 -0.084 0.000 0.898 348 T HN 1.643 nan 8.240 nan 0.000 0.536 349 A N 4.328 127.123 122.820 -0.042 0.000 1.892 349 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 349 A C 2.574 180.126 177.584 -0.053 0.000 1.188 349 A CA 1.976 53.996 52.037 -0.028 0.000 0.631 349 A CB -1.120 17.874 19.000 -0.009 0.000 0.822 349 A HN 0.935 nan 8.150 nan 0.000 0.447 350 A N -0.703 122.077 122.820 -0.067 0.000 1.883 350 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 350 A C 2.235 179.732 177.584 -0.144 0.000 1.186 350 A CA 2.088 54.076 52.037 -0.081 0.000 0.624 350 A CB -1.024 17.933 19.000 -0.071 0.000 0.822 350 A HN 0.538 nan 8.150 nan 0.000 0.444 351 V N -0.290 119.493 119.914 -0.219 0.000 2.453 351 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 351 V C 2.977 178.749 176.094 -0.537 0.000 1.048 351 V CA 1.647 63.690 62.300 -0.427 0.000 1.049 351 V CB -1.364 30.142 31.823 -0.528 0.000 0.672 351 V HN 0.616 nan 8.190 nan 0.000 0.457 352 A N 0.282 122.917 122.820 -0.307 0.000 1.858 352 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 352 A C 2.414 179.948 177.584 -0.084 0.000 1.190 352 A CA 2.210 54.151 52.037 -0.160 0.000 0.617 352 A CB -0.801 18.184 19.000 -0.026 0.000 0.827 352 A HN 0.318 nan 8.150 nan 0.000 0.443 353 V N 0.027 119.905 119.914 -0.060 0.000 2.343 353 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 353 V C 2.532 178.555 176.094 -0.119 0.000 1.051 353 V CA 2.354 64.616 62.300 -0.063 0.000 1.036 353 V CB -0.733 31.097 31.823 0.011 0.000 0.654 353 V HN 0.751 nan 8.190 nan 0.000 0.451 354 E N -0.438 119.702 120.200 -0.099 0.000 2.077 354 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 354 E C 2.215 178.847 176.600 0.054 0.000 0.989 354 E CA 1.351 57.719 56.400 -0.053 0.000 0.800 354 E CB -0.103 29.549 29.700 -0.081 0.000 0.746 354 E HN 0.488 nan 8.360 nan 0.000 0.452 355 F N 0.880 120.763 119.950 -0.112 0.000 2.095 355 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 355 F C 2.456 178.173 175.800 -0.138 0.000 1.104 355 F CA 1.129 59.052 58.000 -0.128 0.000 1.232 355 F CB -1.334 37.572 39.000 -0.157 0.000 0.987 355 F HN 0.111 nan 8.300 nan 0.000 0.475 356 A N -0.388 122.419 122.820 -0.022 0.000 1.902 356 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 356 A C 2.428 179.916 177.584 -0.161 0.000 1.181 356 A CA 1.712 53.620 52.037 -0.214 0.000 0.623 356 A CB -0.757 17.744 19.000 -0.832 0.000 0.818 356 A HN 0.292 nan 8.150 nan 0.000 0.443 357 R N -1.243 119.153 120.500 -0.173 0.000 2.066 357 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 357 R C 2.064 178.353 176.300 -0.019 0.000 1.131 357 R CA 1.520 57.566 56.100 -0.090 0.000 0.955 357 R CB -0.377 29.880 30.300 -0.072 0.000 0.851 357 R HN 0.433 nan 8.270 nan 0.000 0.432 358 L N -0.099 121.135 121.223 0.017 0.000 2.056 358 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 358 L C 1.949 178.854 176.870 0.059 0.000 1.078 358 L CA 1.684 56.543 54.840 0.032 0.000 0.749 358 L CB -0.831 41.261 42.059 0.054 0.000 0.901 358 L HN 0.207 nan 8.230 nan 0.000 0.433 359 Y N 0.131 120.382 120.300 -0.081 0.000 2.181 359 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 359 Y C 2.368 178.230 175.900 -0.063 0.000 1.146 359 Y CA 1.512 59.551 58.100 -0.103 0.000 1.164 359 Y CB -0.668 37.704 38.460 -0.146 0.000 0.982 359 Y HN 0.225 nan 8.280 nan 0.000 0.515 360 A N -0.773 122.001 122.820 -0.076 0.000 1.902 360 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 360 A C 2.404 179.926 177.584 -0.102 0.000 1.181 360 A CA 1.980 53.935 52.037 -0.138 0.000 0.623 360 A CB -1.310 17.665 19.000 -0.042 0.000 0.818 360 A HN 0.316 nan 8.150 nan 0.000 0.443 361 V N -0.007 119.877 119.914 -0.051 0.000 2.343 361 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 361 V C 2.529 178.616 176.094 -0.013 0.000 1.051 361 V CA 2.331 64.617 62.300 -0.023 0.000 1.036 361 V CB -0.653 31.154 31.823 -0.026 0.000 0.654 361 V HN 0.779 nan 8.190 nan 0.000 0.451 362 E N -0.386 119.787 120.200 -0.045 0.000 2.110 362 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 362 E C 2.148 178.751 176.600 0.004 0.000 0.988 362 E CA 1.105 57.499 56.400 -0.011 0.000 0.804 362 E CB -0.012 29.679 29.700 -0.014 0.000 0.745 362 E HN 0.372 nan 8.360 nan 0.000 0.458 363 L N 1.244 122.376 121.223 -0.152 0.000 2.056 363 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 363 L C 2.315 179.190 176.870 0.009 0.000 1.078 363 L CA 1.830 56.581 54.840 -0.148 0.000 0.749 363 L CB -0.753 41.114 42.059 -0.319 0.000 0.901 363 L HN 0.199 nan 8.230 nan 0.000 0.433 364 E N -1.758 118.450 120.200 0.013 0.000 2.152 364 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 364 E C 2.171 178.828 176.600 0.094 0.000 0.983 364 E CA 0.769 57.198 56.400 0.049 0.000 0.818 364 E CB 0.035 29.753 29.700 0.030 0.000 0.758 364 E HN 0.558 nan 8.360 nan 0.000 0.467 365 H N -0.783 118.298 119.070 0.019 0.000 2.321 365 H HA -0.205 4.351 4.556 -0.001 0.000 0.300 365 H C 1.788 177.143 175.328 0.045 0.000 1.087 365 H CA 2.256 58.318 56.048 0.024 0.000 1.319 365 H CB -0.387 29.389 29.762 0.024 0.000 1.379 365 H HN 0.294 nan 8.280 nan 0.000 0.501 366 Y N 1.000 121.306 120.300 0.010 0.000 2.181 366 Y HA -0.182 4.368 4.550 -0.001 0.000 0.288 366 Y C 2.674 178.534 175.900 -0.067 0.000 1.146 366 Y CA 2.022 60.093 58.100 -0.048 0.000 1.164 366 Y CB -0.154 38.302 38.460 -0.006 0.000 0.982 366 Y HN 0.381 nan 8.280 nan 0.000 0.515 367 E N 0.170 120.458 120.200 0.146 0.000 2.085 367 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 367 E C 2.010 178.580 176.600 -0.050 0.000 0.994 367 E CA 1.553 57.996 56.400 0.072 0.000 0.801 367 E CB -0.025 29.730 29.700 0.091 0.000 0.743 367 E HN 0.506 nan 8.360 nan 0.000 0.453 368 K N 0.028 120.382 120.400 -0.077 0.000 2.103 368 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 368 K C 2.289 178.788 176.600 -0.170 0.000 1.052 368 K CA 0.783 57.009 56.287 -0.102 0.000 0.945 368 K CB -0.012 32.437 32.500 -0.084 0.000 0.722 368 K HN 0.183 nan 8.250 nan 0.000 0.443 369 L N 0.942 122.000 121.223 -0.274 0.000 2.056 369 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 369 L C 1.943 178.640 176.870 -0.290 0.000 1.078 369 L CA 1.070 55.727 54.840 -0.305 0.000 0.749 369 L CB -0.084 41.729 42.059 -0.410 0.000 0.901 369 L HN 0.133 nan 8.230 nan 0.000 0.433 370 E N -0.621 119.344 120.200 -0.392 0.000 2.472 370 E HA 0.085 4.435 4.350 -0.001 0.000 0.196 370 E C 1.577 178.070 176.600 -0.178 0.000 1.033 370 E CA 0.778 56.967 56.400 -0.352 0.000 0.886 370 E CB 0.658 29.973 29.700 -0.642 0.000 0.944 370 E HN 0.463 nan 8.360 nan 0.000 0.492 371 G N 0.982 109.705 108.800 -0.127 0.000 2.234 371 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 371 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 371 G C 0.259 175.157 174.900 -0.004 0.000 0.987 371 G CA 0.537 45.605 45.100 -0.054 0.000 0.625 371 G HN 0.310 nan 8.290 nan 0.000 0.532 372 V N 1.682 121.608 119.914 0.020 0.000 3.049 372 V HA 0.817 4.937 4.120 -0.001 0.000 0.309 372 V C -2.260 173.949 176.094 0.192 0.000 1.148 372 V CA -1.522 60.836 62.300 0.098 0.000 0.990 372 V CB 2.617 34.499 31.823 0.097 0.000 1.039 372 V HN 0.104 nan 8.190 nan 0.000 0.430 373 P HA 0.282 nan 4.420 nan 0.000 0.274 373 P C -0.303 177.111 177.300 0.190 0.000 1.237 373 P CA -0.297 62.927 63.100 0.207 0.000 0.793 373 P CB 0.841 32.633 31.700 0.153 0.000 0.977 374 L N 0.986 122.222 121.223 0.022 0.000 2.483 374 L HA 0.074 4.414 4.340 -0.001 0.000 0.275 374 L C 1.580 178.433 176.870 -0.028 0.000 1.220 374 L CA 0.112 54.828 54.840 -0.207 0.000 0.833 374 L CB -0.155 41.648 42.059 -0.427 0.000 1.102 374 L HN 0.516 nan 8.230 nan 0.000 0.490 375 T N -1.456 113.083 114.554 -0.025 0.000 2.813 375 T HA -0.002 4.348 4.350 -0.001 0.000 0.297 375 T C 0.875 175.599 174.700 0.041 0.000 1.036 375 T CA -0.342 61.808 62.100 0.083 0.000 1.044 375 T CB 0.491 69.388 68.868 0.047 0.000 0.993 375 T HN 0.433 nan 8.240 nan 0.000 0.535 376 F N 1.618 121.562 119.950 -0.011 0.000 2.161 376 F HA 0.010 4.537 4.527 -0.001 0.000 0.300 376 F C 2.587 178.333 175.800 -0.089 0.000 1.089 376 F CA 1.601 59.576 58.000 -0.042 0.000 1.282 376 F CB -1.022 37.950 39.000 -0.046 0.000 1.010 376 F HN 0.771 nan 8.300 nan 0.000 0.485 377 A N 0.042 122.799 122.820 -0.105 0.000 1.940 377 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 377 A C 2.508 179.896 177.584 -0.326 0.000 1.176 377 A CA 1.728 53.618 52.037 -0.245 0.000 0.631 377 A CB -1.761 17.169 19.000 -0.116 0.000 0.814 377 A HN 0.485 nan 8.150 nan 0.000 0.446 378 G N -0.502 108.152 108.800 -0.244 0.000 2.408 378 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 378 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 378 G C 1.652 176.382 174.900 -0.282 0.000 1.150 378 G CA 0.984 45.931 45.100 -0.255 0.000 0.776 378 G HN 0.581 nan 8.290 nan 0.000 0.542 379 K N -0.090 120.120 120.400 -0.317 0.000 2.057 379 K HA 0.038 4.358 4.320 -0.001 0.000 0.207 379 K C 2.386 178.848 176.600 -0.231 0.000 1.049 379 K CA 0.871 57.008 56.287 -0.249 0.000 0.931 379 K CB -0.229 32.086 32.500 -0.308 0.000 0.714 379 K HN 0.308 nan 8.250 nan 0.000 0.440 380 I N 1.489 121.775 120.570 -0.472 0.000 2.179 380 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 380 I C 2.278 178.186 176.117 -0.348 0.000 1.088 380 I CA 1.100 62.145 61.300 -0.425 0.000 1.357 380 I CB -0.324 37.222 38.000 -0.756 0.000 1.051 380 I HN 0.204 nan 8.210 nan 0.000 0.409 381 N N 0.833 119.294 118.700 -0.398 0.000 2.120 381 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 381 N C 1.919 177.344 175.510 -0.142 0.000 1.024 381 N CA 1.352 54.245 53.050 -0.262 0.000 0.852 381 N CB 0.023 38.389 38.487 -0.203 0.000 1.003 381 N HN 0.053 nan 8.380 nan 0.000 0.424 382 R N 0.190 120.616 120.500 -0.123 0.000 2.081 382 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 382 R C 1.955 178.171 176.300 -0.140 0.000 1.131 382 R CA 0.525 56.587 56.100 -0.063 0.000 0.960 382 R CB -1.407 28.900 30.300 0.013 0.000 0.856 382 R HN 0.325 nan 8.270 nan 0.000 0.436 383 L N 0.816 121.871 121.223 -0.281 0.000 2.093 383 L HA 0.032 4.372 4.340 -0.001 0.000 0.208 383 L C 2.099 178.611 176.870 -0.596 0.000 1.085 383 L CA 1.863 56.253 54.840 -0.749 0.000 0.755 383 L CB -0.848 40.487 42.059 -1.208 0.000 0.904 383 L HN 0.156 nan 8.230 nan 0.000 0.435 384 A N -0.338 122.356 122.820 -0.211 0.000 1.902 384 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 384 A C 2.279 179.843 177.584 -0.033 0.000 1.181 384 A CA 2.055 54.136 52.037 0.072 0.000 0.623 384 A CB -0.813 18.392 19.000 0.342 0.000 0.818 384 A HN 0.492 nan 8.150 nan 0.000 0.443 385 I N -1.080 119.448 120.570 -0.069 0.000 2.252 385 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 385 I C 2.703 178.749 176.117 -0.119 0.000 1.102 385 I CA 1.649 62.916 61.300 -0.056 0.000 1.385 385 I CB -0.209 37.767 38.000 -0.040 0.000 1.064 385 I HN 0.444 nan 8.210 nan 0.000 0.414 386 M N 0.296 119.757 119.600 -0.232 0.000 2.117 386 M HA -0.206 4.274 4.480 -0.001 0.000 0.262 386 M C 2.300 178.361 176.300 -0.398 0.000 1.065 386 M CA 1.798 56.904 55.300 -0.323 0.000 1.114 386 M CB 0.026 32.331 32.600 -0.492 0.000 1.361 386 M HN 0.042 nan 8.290 nan 0.000 0.408 387 V N 0.338 119.961 119.914 -0.486 0.000 2.295 387 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 387 V C 2.424 178.499 176.094 -0.031 0.000 1.049 387 V CA 2.129 64.251 62.300 -0.296 0.000 1.024 387 V CB -0.907 30.784 31.823 -0.220 0.000 0.648 387 V HN 0.505 nan 8.190 nan 0.000 0.447 388 R N 1.500 121.986 120.500 -0.024 0.000 2.103 388 R HA -0.138 4.201 4.340 -0.001 0.000 0.242 388 R C 2.184 178.502 176.300 0.030 0.000 1.142 388 R CA 2.020 58.135 56.100 0.024 0.000 0.960 388 R CB -1.432 28.886 30.300 0.029 0.000 0.858 388 R HN 0.458 nan 8.270 nan 0.000 0.439 389 G N -0.660 108.148 108.800 0.013 0.000 2.479 389 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.220 389 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.220 389 G C 1.292 176.234 174.900 0.070 0.000 1.115 389 G CA 0.968 46.088 45.100 0.033 0.000 0.757 389 G HN 0.494 nan 8.290 nan 0.000 0.560 390 N N -0.476 118.295 118.700 0.118 0.000 2.280 390 N HA 0.094 4.834 4.740 -0.001 0.000 0.192 390 N C 1.786 177.353 175.510 0.094 0.000 1.109 390 N CA -0.217 52.920 53.050 0.144 0.000 0.855 390 N CB -0.032 38.637 38.487 0.302 0.000 0.974 390 N HN 0.143 nan 8.380 nan 0.000 0.482 391 L N 0.560 121.827 121.223 0.074 0.000 2.013 391 L HA -0.068 4.272 4.340 -0.001 0.000 0.212 391 L C 2.029 178.921 176.870 0.037 0.000 1.073 391 L CA 2.053 56.926 54.840 0.054 0.000 0.753 391 L CB -1.085 41.000 42.059 0.044 0.000 0.890 391 L HN 0.210 nan 8.230 nan 0.000 0.432 392 A N -0.490 122.349 122.820 0.031 0.000 1.851 392 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 392 A C 2.478 180.072 177.584 0.016 0.000 1.195 392 A CA 2.261 54.310 52.037 0.021 0.000 0.622 392 A CB -1.427 17.584 19.000 0.018 0.000 0.831 392 A HN 0.595 nan 8.150 nan 0.000 0.444 393 A N -0.282 122.548 122.820 0.017 0.000 1.948 393 A HA 0.051 4.371 4.320 -0.001 0.000 0.220 393 A C 2.483 180.068 177.584 0.001 0.000 1.177 393 A CA 2.476 54.516 52.037 0.005 0.000 0.636 393 A CB -1.033 17.966 19.000 -0.001 0.000 0.815 393 A HN 1.180 nan 8.150 nan 0.000 0.449 394 A N -0.779 122.049 122.820 0.014 0.000 1.930 394 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 394 A C 2.165 179.756 177.584 0.011 0.000 1.175 394 A CA 1.630 53.675 52.037 0.013 0.000 0.627 394 A CB -0.499 18.523 19.000 0.036 0.000 0.815 394 A HN 0.534 nan 8.150 nan 0.000 0.443 395 M N -0.881 118.728 119.600 0.014 0.000 2.549 395 M HA -0.093 4.387 4.480 -0.001 0.000 0.260 395 M C 1.247 177.550 176.300 0.005 0.000 1.076 395 M CA 0.912 56.218 55.300 0.010 0.000 1.090 395 M CB -0.049 32.558 32.600 0.011 0.000 1.418 395 M HN 0.418 nan 8.290 nan 0.000 0.486 396 Q N -0.310 119.491 119.800 0.002 0.000 2.201 396 Q HA 0.218 4.558 4.340 -0.001 0.000 0.236 396 Q C 0.800 176.796 176.000 -0.006 0.000 0.857 396 Q CA 0.072 55.874 55.803 -0.002 0.000 1.025 396 Q CB 0.681 29.417 28.738 -0.003 0.000 1.124 396 Q HN 0.644 nan 8.270 nan 0.000 0.473 397 G N 0.532 109.329 108.800 -0.006 0.000 2.157 397 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.248 397 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.248 397 G C 0.252 175.140 174.900 -0.021 0.000 0.979 397 G CA -0.138 44.956 45.100 -0.010 0.000 0.650 397 G HN 0.333 nan 8.290 nan 0.000 0.529 398 L N 0.302 121.510 121.223 -0.026 0.000 2.791 398 L HA 0.524 4.864 4.340 -0.001 0.000 0.239 398 L C 1.122 177.953 176.870 -0.064 0.000 1.203 398 L CA -0.395 54.415 54.840 -0.050 0.000 1.002 398 L CB 0.349 42.376 42.059 -0.055 0.000 1.295 398 L HN 0.433 nan 8.230 nan 0.000 0.504 399 L N 1.217 122.421 121.223 -0.033 0.000 2.490 399 L HA 0.470 4.810 4.340 -0.001 0.000 0.274 399 L C 0.190 177.039 176.870 -0.035 0.000 1.201 399 L CA 0.362 55.193 54.840 -0.015 0.000 0.869 399 L CB 0.377 42.444 42.059 0.013 0.000 1.123 399 L HN 0.186 nan 8.230 nan 0.000 0.484 400 A N 6.387 129.197 122.820 -0.017 0.000 2.422 400 A HA 0.757 5.077 4.320 -0.001 0.000 0.302 400 A C -1.433 176.245 177.584 0.157 0.000 1.041 400 A CA -0.612 51.422 52.037 -0.006 0.000 0.708 400 A CB 1.131 19.988 19.000 -0.239 0.000 1.257 400 A HN 0.686 nan 8.150 nan 0.000 0.414 401 L N 3.751 125.058 121.223 0.141 0.000 2.381 401 L HA 0.558 4.898 4.340 -0.001 0.000 0.274 401 L C -2.421 174.540 176.870 0.153 0.000 0.988 401 L CA -1.852 53.086 54.840 0.164 0.000 0.824 401 L CB 2.893 45.035 42.059 0.137 0.000 1.263 401 L HN 0.541 nan 8.230 nan 0.000 0.410 402 P HA 0.401 nan 4.420 nan 0.000 0.285 402 P C -1.470 175.942 177.300 0.186 0.000 1.269 402 P CA -0.710 62.428 63.100 0.062 0.000 0.844 402 P CB 2.676 34.257 31.700 -0.198 0.000 1.094 403 L N 2.203 123.539 121.223 0.189 0.000 2.381 403 L HA 0.560 4.900 4.340 -0.001 0.000 0.274 403 L C -1.404 175.613 176.870 0.245 0.000 0.988 403 L CA -0.917 54.076 54.840 0.254 0.000 0.824 403 L CB 1.429 43.602 42.059 0.190 0.000 1.263 403 L HN 0.185 nan 8.230 nan 0.000 0.410 404 L N 5.030 126.452 121.223 0.332 0.000 2.329 404 L HA 0.963 5.302 4.340 -0.001 0.000 0.279 404 L C -0.737 176.319 176.870 0.311 0.000 1.014 404 L CA -0.054 54.974 54.840 0.314 0.000 0.814 404 L CB 1.604 43.895 42.059 0.387 0.000 1.257 404 L HN 0.802 nan 8.230 nan 0.000 0.424 405 A N 3.025 126.022 122.820 0.294 0.000 2.386 405 A HA 0.970 5.290 4.320 -0.001 0.000 0.311 405 A C -0.412 177.348 177.584 0.294 0.000 1.068 405 A CA 0.128 52.318 52.037 0.256 0.000 0.743 405 A CB 1.490 20.609 19.000 0.198 0.000 1.258 405 A HN 1.034 nan 8.150 nan 0.000 0.429 406 G N -0.716 108.208 108.800 0.207 0.000 2.649 406 G HA2 0.537 4.496 3.960 -0.001 0.000 0.290 406 G HA3 0.537 4.496 3.960 -0.001 0.000 0.290 406 G C -2.151 172.754 174.900 0.008 0.000 1.426 406 G CA -0.426 44.791 45.100 0.196 0.000 0.794 406 G HN 1.076 nan 8.290 nan 0.000 0.483 407 Y N 0.801 121.066 120.300 -0.058 0.000 2.361 407 Y HA 0.548 5.098 4.550 -0.001 0.000 0.337 407 Y C -1.098 174.655 175.900 -0.245 0.000 0.965 407 Y CA -0.926 57.098 58.100 -0.127 0.000 1.091 407 Y CB 2.262 40.758 38.460 0.059 0.000 1.182 407 Y HN 0.458 nan 8.280 nan 0.000 0.450 408 D N 6.760 126.749 120.400 -0.684 0.000 2.380 408 D HA 0.108 4.747 4.640 -0.001 0.000 0.230 408 D C 1.267 177.247 176.300 -0.533 0.000 1.154 408 D CA -0.228 53.458 54.000 -0.523 0.000 0.859 408 D CB 0.526 41.035 40.800 -0.484 0.000 1.045 408 D HN 0.724 nan 8.370 nan 0.000 0.495 409 I N 1.534 121.800 120.570 -0.506 0.000 2.454 409 I HA -0.179 3.990 4.170 -0.001 0.000 0.254 409 I C 0.818 176.722 176.117 -0.356 0.000 1.156 409 I CA 0.956 61.980 61.300 -0.460 0.000 1.433 409 I CB -0.282 37.316 38.000 -0.669 0.000 1.082 409 I HN 0.288 nan 8.210 nan 0.000 0.432 410 H N 1.839 120.828 119.070 -0.135 0.000 2.539 410 H HA 0.472 5.027 4.556 -0.001 0.000 0.269 410 H C 1.164 176.430 175.328 -0.104 0.000 0.980 410 H CA 0.105 56.099 56.048 -0.090 0.000 1.152 410 H CB -0.359 29.371 29.762 -0.053 0.000 1.407 410 H HN 0.433 nan 8.280 nan 0.000 0.564 411 A N 1.188 123.949 122.820 -0.099 0.000 2.445 411 A HA 0.188 4.507 4.320 -0.001 0.000 0.242 411 A C 1.595 179.131 177.584 -0.080 0.000 1.075 411 A CA 0.306 52.272 52.037 -0.119 0.000 0.777 411 A CB 0.462 19.318 19.000 -0.240 0.000 1.013 411 A HN 0.415 nan 8.150 nan 0.000 0.493 412 S N 1.050 116.716 115.700 -0.056 0.000 2.343 412 S HA -0.137 4.332 4.470 -0.001 0.000 0.219 412 S C 0.647 175.221 174.600 -0.043 0.000 1.033 412 S CA 1.387 59.566 58.200 -0.036 0.000 1.014 412 S CB -0.459 62.725 63.200 -0.026 0.000 0.915 412 S HN 0.842 nan 8.310 nan 0.000 0.435 413 D N 2.736 123.100 120.400 -0.060 0.000 2.396 413 D HA 0.411 5.051 4.640 -0.001 0.000 0.225 413 D C -2.026 174.226 176.300 -0.080 0.000 1.121 413 D CA -2.659 51.310 54.000 -0.052 0.000 0.853 413 D CB 1.446 42.222 40.800 -0.041 0.000 1.043 413 D HN -0.069 nan 8.370 nan 0.000 0.500 414 P HA -0.181 nan 4.420 nan 0.000 0.216 414 P C 1.241 178.548 177.300 0.011 0.000 1.150 414 P CA 0.971 64.064 63.100 -0.010 0.000 0.843 414 P CB 0.267 32.008 31.700 0.068 0.000 0.787 415 Q N -0.666 119.139 119.800 0.007 0.000 2.226 415 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 415 Q C 1.676 177.655 176.000 -0.034 0.000 0.975 415 Q CA 1.782 57.592 55.803 0.012 0.000 0.866 415 Q CB -0.598 28.150 28.738 0.017 0.000 0.915 415 Q HN 0.367 nan 8.270 nan 0.000 0.440 416 S N -1.864 113.790 115.700 -0.076 0.000 2.593 416 S HA 0.404 4.873 4.470 -0.001 0.000 0.236 416 S C 1.400 175.878 174.600 -0.203 0.000 0.991 416 S CA 0.204 58.340 58.200 -0.105 0.000 0.963 416 S CB 0.648 63.806 63.200 -0.069 0.000 0.865 416 S HN 0.217 nan 8.310 nan 0.000 0.488 417 A N 1.379 124.000 122.820 -0.332 0.000 2.216 417 A HA 0.433 4.753 4.320 -0.001 0.000 0.214 417 A C 1.375 178.581 177.584 -0.630 0.000 1.160 417 A CA 0.451 52.126 52.037 -0.604 0.000 0.725 417 A CB -1.105 17.240 19.000 -1.091 0.000 0.784 417 A HN 0.696 nan 8.150 nan 0.000 0.472 418 G N -0.033 108.548 108.800 -0.366 0.000 2.432 418 G HA2 0.436 4.396 3.960 -0.001 0.000 0.239 418 G HA3 0.436 4.396 3.960 -0.001 0.000 0.239 418 G C -0.082 174.669 174.900 -0.248 0.000 1.291 418 G CA -0.391 44.574 45.100 -0.225 0.000 0.863 418 G HN 0.281 nan 8.290 nan 0.000 0.560 419 R N 1.125 121.477 120.500 -0.246 0.000 2.621 419 R HA 0.473 4.813 4.340 -0.001 0.000 0.284 419 R C -1.008 175.285 176.300 -0.012 0.000 0.998 419 R CA -0.721 55.239 56.100 -0.234 0.000 0.895 419 R CB 2.217 32.097 30.300 -0.701 0.000 1.195 419 R HN 0.476 nan 8.270 nan 0.000 0.450 420 I N 2.178 122.781 120.570 0.056 0.000 2.499 420 I HA 0.425 4.594 4.170 -0.001 0.000 0.288 420 I C -0.655 175.540 176.117 0.129 0.000 1.048 420 I CA -1.043 60.326 61.300 0.115 0.000 1.062 420 I CB 2.451 40.493 38.000 0.069 0.000 1.238 420 I HN 0.100 nan 8.210 nan 0.000 0.426 421 V N 4.476 124.494 119.914 0.172 0.000 2.577 421 V HA 0.484 4.604 4.120 -0.001 0.000 0.303 421 V C -0.070 176.025 176.094 0.002 0.000 1.042 421 V CA -0.589 61.751 62.300 0.067 0.000 0.872 421 V CB 1.944 33.804 31.823 0.062 0.000 0.998 421 V HN 0.846 nan 8.190 nan 0.000 0.423 422 S N 3.540 119.157 115.700 -0.138 0.000 2.681 422 S HA 0.903 5.373 4.470 -0.001 0.000 0.299 422 S C -1.030 173.359 174.600 -0.353 0.000 1.113 422 S CA -0.608 57.556 58.200 -0.060 0.000 1.013 422 S CB 1.715 64.917 63.200 0.003 0.000 1.076 422 S HN 0.369 nan 8.310 nan 0.000 0.534 423 F N 0.426 120.417 119.950 0.069 0.000 2.588 423 F HA 0.480 5.007 4.527 -0.001 0.000 0.310 423 F C -0.195 175.630 175.800 0.042 0.000 1.082 423 F CA -0.808 57.232 58.000 0.066 0.000 0.929 423 F CB 1.928 40.948 39.000 0.033 0.000 1.254 423 F HN 0.765 nan 8.300 nan 0.000 0.455 424 D N 0.760 121.270 120.400 0.184 0.000 2.442 424 D HA 0.529 5.168 4.640 -0.001 0.000 0.254 424 D C 0.746 177.123 176.300 0.128 0.000 1.069 424 D CA -0.641 53.427 54.000 0.114 0.000 1.017 424 D CB 1.020 41.846 40.800 0.044 0.000 1.172 424 D HN 0.529 nan 8.370 nan 0.000 0.561 425 A N -0.185 122.690 122.820 0.091 0.000 2.076 425 A HA 0.098 4.417 4.320 -0.001 0.000 0.220 425 A C 1.935 179.567 177.584 0.080 0.000 1.160 425 A CA 1.769 53.859 52.037 0.088 0.000 0.653 425 A CB -1.108 17.931 19.000 0.065 0.000 0.801 425 A HN 0.682 nan 8.150 nan 0.000 0.455 426 A N -2.185 120.676 122.820 0.067 0.000 2.275 426 A HA 0.446 4.766 4.320 -0.001 0.000 0.212 426 A C 1.653 179.281 177.584 0.074 0.000 1.201 426 A CA 1.076 53.147 52.037 0.055 0.000 0.843 426 A CB -0.637 18.381 19.000 0.031 0.000 0.873 426 A HN 1.798 nan 8.150 nan 0.000 0.492 427 G N -1.675 107.195 108.800 0.117 0.000 2.159 427 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.227 427 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.227 427 G C 0.663 175.708 174.900 0.241 0.000 0.986 427 G CA 0.074 45.282 45.100 0.180 0.000 0.651 427 G HN 1.367 nan 8.290 nan 0.000 0.523 428 G N 0.391 109.260 108.800 0.116 0.000 2.442 428 G HA2 0.495 4.455 3.960 -0.001 0.000 0.249 428 G HA3 0.495 4.455 3.960 -0.001 0.000 0.249 428 G C 0.497 175.382 174.900 -0.025 0.000 1.263 428 G CA 0.234 45.313 45.100 -0.036 0.000 0.846 428 G HN 0.970 nan 8.290 nan 0.000 0.555 429 W N 1.125 122.312 121.300 -0.189 0.000 2.882 429 W HA 0.678 5.337 4.660 -0.001 0.000 0.345 429 W C -1.183 175.138 176.519 -0.329 0.000 1.125 429 W CA -1.649 55.408 57.345 -0.481 0.000 1.167 429 W CB 1.524 30.578 29.460 -0.677 0.000 1.431 429 W HN 0.479 nan 8.180 nan 0.000 0.543 430 N N 0.971 119.596 118.700 -0.125 0.000 2.478 430 N HA 0.358 5.097 4.740 -0.001 0.000 0.291 430 N C -1.666 173.869 175.510 0.041 0.000 1.090 430 N CA -0.469 52.527 53.050 -0.090 0.000 0.911 430 N CB 1.781 40.175 38.487 -0.154 0.000 1.546 430 N HN 0.449 nan 8.380 nan 0.000 0.500 431 I N 1.984 122.652 120.570 0.163 0.000 2.436 431 I HA 0.080 4.249 4.170 -0.001 0.000 0.289 431 I C 0.564 176.702 176.117 0.035 0.000 1.083 431 I CA -0.202 61.181 61.300 0.138 0.000 1.372 431 I CB 0.537 38.655 38.000 0.197 0.000 1.408 431 I HN 0.586 nan 8.210 nan 0.000 0.516 432 E N 7.203 127.406 120.200 0.005 0.000 2.360 432 E HA 0.012 4.361 4.350 -0.001 0.000 0.269 432 E C 0.214 176.777 176.600 -0.062 0.000 1.022 432 E CA 0.123 56.492 56.400 -0.052 0.000 0.887 432 E CB 0.641 30.298 29.700 -0.071 0.000 0.990 432 E HN 0.607 nan 8.360 nan 0.000 0.426 433 E N 3.709 123.856 120.200 -0.088 0.000 2.660 433 E HA 0.103 4.453 4.350 -0.001 0.000 0.216 433 E C -0.050 176.484 176.600 -0.109 0.000 0.986 433 E CA -0.129 56.225 56.400 -0.076 0.000 1.037 433 E CB 0.381 30.053 29.700 -0.047 0.000 1.041 433 E HN 0.521 nan 8.360 nan 0.000 0.480 434 E N 0.900 120.976 120.200 -0.206 0.000 2.479 434 E HA 0.085 4.435 4.350 -0.001 0.000 0.193 434 E C 1.090 177.444 176.600 -0.411 0.000 1.049 434 E CA 0.543 56.768 56.400 -0.291 0.000 0.870 434 E CB 0.910 30.351 29.700 -0.432 0.000 0.944 434 E HN 0.497 nan 8.360 nan 0.000 0.492 435 G N 1.379 109.994 108.800 -0.308 0.000 2.254 435 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.225 435 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.225 435 G C 0.037 174.766 174.900 -0.285 0.000 1.003 435 G CA 0.392 45.324 45.100 -0.281 0.000 0.622 435 G HN 0.331 nan 8.290 nan 0.000 0.507 436 Y N -1.725 118.388 120.300 -0.312 0.000 2.670 436 Y HA 0.879 5.429 4.550 -0.001 0.000 0.334 436 Y C -0.683 175.161 175.900 -0.093 0.000 1.185 436 Y CA -1.184 56.803 58.100 -0.187 0.000 1.053 436 Y CB 1.039 39.348 38.460 -0.252 0.000 1.298 436 Y HN 0.442 nan 8.280 nan 0.000 0.459 437 Q N 1.275 121.170 119.800 0.159 0.000 2.633 437 Q HA 0.879 5.219 4.340 -0.001 0.000 0.289 437 Q C -2.050 174.042 176.000 0.153 0.000 0.940 437 Q CA -0.169 55.696 55.803 0.103 0.000 0.785 437 Q CB 2.553 31.311 28.738 0.033 0.000 1.467 437 Q HN 1.412 nan 8.270 nan 0.000 0.401 438 A N 0.476 123.369 122.820 0.122 0.000 2.604 438 A HA 0.830 5.150 4.320 -0.001 0.000 0.295 438 A C -1.448 176.192 177.584 0.093 0.000 1.067 438 A CA 0.009 52.114 52.037 0.115 0.000 0.683 438 A CB 1.179 20.250 19.000 0.117 0.000 1.281 438 A HN 1.267 nan 8.150 nan 0.000 0.407 439 V N -1.372 118.599 119.914 0.095 0.000 3.007 439 V HA 1.041 5.160 4.120 -0.001 0.000 0.311 439 V C 0.247 176.388 176.094 0.079 0.000 1.120 439 V CA -0.030 62.321 62.300 0.086 0.000 0.980 439 V CB 0.934 32.820 31.823 0.105 0.000 1.033 439 V HN 2.912 nan 8.190 nan 0.000 0.429 440 G N 2.081 110.921 108.800 0.066 0.000 2.423 440 G HA2 0.170 4.129 3.960 -0.001 0.000 0.684 440 G HA3 0.170 4.129 3.960 -0.001 0.000 0.684 440 G C 0.430 175.362 174.900 0.054 0.000 1.309 440 G CA 0.302 45.439 45.100 0.061 0.000 0.950 440 G HN 2.210 nan 8.290 nan 0.000 0.587 441 S N -1.237 114.498 115.700 0.058 0.000 2.469 441 S HA 0.160 4.630 4.470 -0.001 0.000 0.238 441 S C 2.015 176.681 174.600 0.109 0.000 0.998 441 S CA 1.917 60.157 58.200 0.065 0.000 0.957 441 S CB 0.092 63.333 63.200 0.067 0.000 0.764 441 S HN 2.110 nan 8.310 nan 0.000 0.514 442 G N 1.148 110.027 108.800 0.132 0.000 3.337 442 G HA2 0.251 4.211 3.960 -0.001 0.000 0.246 442 G HA3 0.251 4.211 3.960 -0.001 0.000 0.246 442 G C 1.211 176.211 174.900 0.165 0.000 1.131 442 G CA 0.288 45.533 45.100 0.240 0.000 0.773 442 G HN 0.623 nan 8.290 nan 0.000 0.544 443 S N 0.384 116.125 115.700 0.069 0.000 2.399 443 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 443 S C 2.138 176.737 174.600 -0.001 0.000 1.022 443 S CA 0.597 58.827 58.200 0.048 0.000 0.983 443 S CB -0.188 63.037 63.200 0.042 0.000 0.803 443 S HN 0.076 nan 8.310 nan 0.000 0.480 444 L N 0.580 121.721 121.223 -0.137 0.000 2.093 444 L HA 0.213 4.553 4.340 -0.001 0.000 0.208 444 L C 2.235 178.989 176.870 -0.193 0.000 1.085 444 L CA 1.209 55.913 54.840 -0.226 0.000 0.755 444 L CB -1.607 40.211 42.059 -0.403 0.000 0.904 444 L HN 0.271 nan 8.230 nan 0.000 0.435 445 F N -0.372 119.596 119.950 0.029 0.000 2.186 445 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 445 F C 2.461 178.277 175.800 0.026 0.000 1.090 445 F CA 0.929 58.943 58.000 0.023 0.000 1.307 445 F CB -1.280 37.727 39.000 0.013 0.000 1.019 445 F HN 0.056 nan 8.300 nan 0.000 0.489 446 A N 0.065 123.006 122.820 0.202 0.000 1.898 446 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 446 A C 2.259 179.882 177.584 0.064 0.000 1.181 446 A CA 1.513 53.624 52.037 0.124 0.000 0.620 446 A CB -0.583 18.485 19.000 0.114 0.000 0.819 446 A HN 0.302 nan 8.150 nan 0.000 0.442 447 K N -0.158 120.291 120.400 0.081 0.000 2.097 447 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 447 K C 2.259 178.896 176.600 0.062 0.000 1.050 447 K CA 1.389 57.741 56.287 0.108 0.000 0.938 447 K CB -0.132 32.479 32.500 0.184 0.000 0.718 447 K HN 0.424 nan 8.250 nan 0.000 0.442 448 S N 0.430 116.170 115.700 0.067 0.000 2.402 448 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 448 S C 1.969 176.595 174.600 0.044 0.000 1.021 448 S CA 1.166 59.406 58.200 0.067 0.000 0.974 448 S CB -0.062 63.187 63.200 0.082 0.000 0.800 448 S HN 0.302 nan 8.310 nan 0.000 0.484 449 S N 1.544 117.269 115.700 0.043 0.000 2.345 449 S HA 0.015 4.484 4.470 -0.001 0.000 0.219 449 S C 1.926 176.492 174.600 -0.056 0.000 1.031 449 S CA 0.956 59.172 58.200 0.027 0.000 0.984 449 S CB -0.336 62.900 63.200 0.061 0.000 0.874 449 S HN 0.430 nan 8.310 nan 0.000 0.451 450 M N 1.041 120.533 119.600 -0.181 0.000 2.213 450 M HA -0.104 4.375 4.480 -0.001 0.000 0.263 450 M C 2.327 178.360 176.300 -0.446 0.000 1.062 450 M CA 1.458 56.509 55.300 -0.416 0.000 1.105 450 M CB -0.366 31.724 32.600 -0.850 0.000 1.385 450 M HN 0.342 nan 8.290 nan 0.000 0.417 451 K N 0.567 120.795 120.400 -0.286 0.000 2.103 451 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 451 K C 1.754 178.388 176.600 0.057 0.000 1.048 451 K CA 1.223 57.516 56.287 0.010 0.000 0.930 451 K CB 0.173 32.746 32.500 0.122 0.000 0.716 451 K HN 0.140 nan 8.250 nan 0.000 0.444 452 K N 0.202 120.618 120.400 0.027 0.000 2.314 452 K HA 0.040 4.360 4.320 -0.001 0.000 0.198 452 K C 1.838 178.465 176.600 0.045 0.000 1.045 452 K CA 0.565 56.880 56.287 0.047 0.000 0.988 452 K CB 0.329 32.855 32.500 0.042 0.000 0.783 452 K HN 0.258 nan 8.250 nan 0.000 0.484 453 L N -0.829 120.411 121.223 0.029 0.000 2.556 453 L HA 0.068 4.408 4.340 -0.001 0.000 0.226 453 L C 1.998 178.911 176.870 0.071 0.000 1.089 453 L CA 0.028 54.889 54.840 0.035 0.000 0.864 453 L CB -0.264 41.806 42.059 0.018 0.000 1.067 453 L HN -0.030 nan 8.230 nan 0.000 0.477 454 Y N 1.893 122.161 120.300 -0.055 0.000 2.241 454 Y HA -0.312 4.238 4.550 -0.001 0.000 0.286 454 Y C 2.825 178.752 175.900 0.046 0.000 1.166 454 Y CA 1.371 59.469 58.100 -0.002 0.000 1.203 454 Y CB -0.249 38.240 38.460 0.048 0.000 0.977 454 Y HN 0.282 nan 8.280 nan 0.000 0.529 455 S N -0.866 114.822 115.700 -0.020 0.000 2.500 455 S HA -0.203 4.266 4.470 -0.001 0.000 0.239 455 S C 1.505 176.039 174.600 -0.109 0.000 0.989 455 S CA 1.199 59.347 58.200 -0.086 0.000 0.951 455 S CB -0.463 62.736 63.200 -0.000 0.000 0.759 455 S HN 0.681 nan 8.310 nan 0.000 0.523 456 Q N 0.541 120.289 119.800 -0.088 0.000 2.425 456 Q HA 0.230 4.569 4.340 -0.001 0.000 0.204 456 Q C -0.330 175.614 176.000 -0.095 0.000 0.933 456 Q CA 0.060 55.821 55.803 -0.069 0.000 0.939 456 Q CB 0.226 28.943 28.738 -0.034 0.000 1.044 456 Q HN 0.401 nan 8.270 nan 0.000 0.513 457 V N 2.190 122.001 119.914 -0.171 0.000 2.415 457 V HA 0.011 4.130 4.120 -0.001 0.000 0.267 457 V C 1.081 177.109 176.094 -0.110 0.000 1.042 457 V CA 0.868 63.087 62.300 -0.135 0.000 1.000 457 V CB 0.786 32.514 31.823 -0.158 0.000 1.015 457 V HN 0.369 nan 8.190 nan 0.000 0.478 458 T N -0.527 113.996 114.554 -0.052 0.000 3.004 458 T HA 0.299 4.649 4.350 -0.001 0.000 0.266 458 T C 0.057 174.768 174.700 0.019 0.000 0.986 458 T CA 0.299 62.388 62.100 -0.018 0.000 0.902 458 T CB 0.249 69.101 68.868 -0.027 0.000 1.118 458 T HN 0.716 nan 8.240 nan 0.000 0.522 459 D N -1.117 119.266 120.400 -0.028 0.000 2.865 459 D HA 0.412 5.051 4.640 -0.001 0.000 0.343 459 D C 1.303 177.289 176.300 -0.524 0.000 1.372 459 D CA -0.218 53.720 54.000 -0.104 0.000 0.862 459 D CB 0.296 41.045 40.800 -0.085 0.000 1.425 459 D HN -0.051 nan 8.370 nan 0.000 0.501 460 G N -0.628 107.659 108.800 -0.855 0.000 2.418 460 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 460 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 460 G C 1.037 175.649 174.900 -0.480 0.000 1.158 460 G CA 1.395 45.825 45.100 -1.117 0.000 0.771 460 G HN 0.611 nan 8.290 nan 0.000 0.545 461 D N 0.426 120.658 120.400 -0.280 0.000 2.123 461 D HA -0.115 4.525 4.640 -0.001 0.000 0.200 461 D C 2.828 179.050 176.300 -0.131 0.000 0.976 461 D CA 1.590 55.492 54.000 -0.164 0.000 0.831 461 D CB -0.049 40.683 40.800 -0.113 0.000 0.974 461 D HN 0.362 nan 8.370 nan 0.000 0.469 462 S N -1.020 114.603 115.700 -0.129 0.000 2.402 462 S HA -0.016 4.454 4.470 -0.001 0.000 0.229 462 S C 2.257 176.820 174.600 -0.063 0.000 1.021 462 S CA 0.929 59.080 58.200 -0.082 0.000 0.974 462 S CB -0.797 62.361 63.200 -0.070 0.000 0.800 462 S HN 0.283 nan 8.310 nan 0.000 0.484 463 G N 2.071 110.813 108.800 -0.097 0.000 2.418 463 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.217 463 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.217 463 G C 1.355 176.265 174.900 0.016 0.000 1.158 463 G CA 0.948 46.046 45.100 -0.003 0.000 0.771 463 G HN 0.467 nan 8.290 nan 0.000 0.545 464 L N 0.786 121.982 121.223 -0.044 0.000 2.042 464 L HA 0.016 4.355 4.340 -0.001 0.000 0.210 464 L C 2.709 179.579 176.870 -0.000 0.000 1.076 464 L CA 2.356 57.188 54.840 -0.013 0.000 0.749 464 L CB -0.620 41.410 42.059 -0.048 0.000 0.893 464 L HN 0.264 nan 8.230 nan 0.000 0.432 465 R N -0.981 119.506 120.500 -0.021 0.000 2.073 465 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 465 R C 2.071 178.375 176.300 0.006 0.000 1.134 465 R CA 2.006 58.096 56.100 -0.018 0.000 0.952 465 R CB -0.387 29.892 30.300 -0.034 0.000 0.850 465 R HN 0.361 nan 8.270 nan 0.000 0.433 466 V N 1.203 121.128 119.914 0.019 0.000 2.407 466 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 466 V C 2.520 178.646 176.094 0.054 0.000 1.055 466 V CA 1.840 64.163 62.300 0.037 0.000 1.049 466 V CB -0.651 31.207 31.823 0.058 0.000 0.662 466 V HN 0.559 nan 8.190 nan 0.000 0.455 467 A N -0.268 122.593 122.820 0.069 0.000 1.902 467 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 467 A C 2.371 180.003 177.584 0.080 0.000 1.181 467 A CA 2.083 54.169 52.037 0.081 0.000 0.623 467 A CB -0.622 18.435 19.000 0.095 0.000 0.818 467 A HN 0.349 nan 8.150 nan 0.000 0.443 468 V N -0.154 119.801 119.914 0.069 0.000 2.427 468 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 468 V C 2.472 178.632 176.094 0.109 0.000 1.051 468 V CA 2.209 64.560 62.300 0.085 0.000 1.048 468 V CB -0.634 31.223 31.823 0.057 0.000 0.666 468 V HN 0.782 nan 8.190 nan 0.000 0.456 469 E N 0.287 120.531 120.200 0.074 0.000 2.106 469 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 469 E C 2.218 178.900 176.600 0.137 0.000 0.984 469 E CA 1.154 57.606 56.400 0.086 0.000 0.806 469 E CB -0.195 29.521 29.700 0.027 0.000 0.750 469 E HN 0.568 nan 8.360 nan 0.000 0.458 470 A N 0.938 123.816 122.820 0.097 0.000 1.902 470 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 470 A C 2.161 179.815 177.584 0.116 0.000 1.181 470 A CA 1.026 53.117 52.037 0.089 0.000 0.623 470 A CB -0.607 18.425 19.000 0.053 0.000 0.818 470 A HN 0.313 nan 8.150 nan 0.000 0.443 471 L N -2.250 119.046 121.223 0.122 0.000 2.083 471 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 471 L C 2.570 179.508 176.870 0.112 0.000 1.083 471 L CA 1.664 56.571 54.840 0.112 0.000 0.752 471 L CB -0.591 41.535 42.059 0.111 0.000 0.899 471 L HN 0.596 nan 8.230 nan 0.000 0.433 472 Y N 1.059 121.380 120.300 0.035 0.000 2.145 472 Y HA -0.296 4.254 4.550 -0.001 0.000 0.286 472 Y C 2.412 178.313 175.900 0.003 0.000 1.145 472 Y CA 1.798 59.911 58.100 0.021 0.000 1.148 472 Y CB -0.102 38.373 38.460 0.024 0.000 0.981 472 Y HN 0.201 nan 8.280 nan 0.000 0.507 473 D N -0.102 120.395 120.400 0.162 0.000 2.144 473 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 473 D C 2.227 178.506 176.300 -0.034 0.000 0.984 473 D CA 1.288 55.325 54.000 0.061 0.000 0.834 473 D CB -0.375 40.497 40.800 0.120 0.000 0.955 473 D HN 0.496 nan 8.370 nan 0.000 0.465 474 A N 1.260 124.101 122.820 0.035 0.000 1.877 474 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 474 A C 2.348 179.882 177.584 -0.082 0.000 1.186 474 A CA 2.191 54.264 52.037 0.061 0.000 0.620 474 A CB -0.677 18.395 19.000 0.120 0.000 0.822 474 A HN 0.236 nan 8.150 nan 0.000 0.443 475 A N -0.468 122.274 122.820 -0.129 0.000 1.972 475 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 475 A C 1.819 179.233 177.584 -0.283 0.000 1.169 475 A CA 2.036 53.958 52.037 -0.192 0.000 0.635 475 A CB -0.599 18.273 19.000 -0.213 0.000 0.810 475 A HN 0.481 nan 8.150 nan 0.000 0.446 476 D N -0.436 119.746 120.400 -0.363 0.000 2.218 476 D HA -0.100 4.539 4.640 -0.001 0.000 0.204 476 D C 0.912 177.009 176.300 -0.339 0.000 0.976 476 D CA 1.292 55.079 54.000 -0.354 0.000 0.853 476 D CB -0.008 40.601 40.800 -0.318 0.000 0.939 476 D HN 0.406 nan 8.370 nan 0.000 0.481 477 D N -1.004 119.114 120.400 -0.471 0.000 2.454 477 D HA 0.034 4.674 4.640 -0.001 0.000 0.214 477 D C -0.400 175.535 176.300 -0.608 0.000 1.088 477 D CA 0.044 53.605 54.000 -0.731 0.000 0.855 477 D CB 0.585 40.472 40.800 -1.522 0.000 1.025 477 D HN 0.155 nan 8.370 nan 0.000 0.502 478 D N 0.123 120.320 120.400 -0.339 0.000 2.462 478 D HA 0.067 4.707 4.640 -0.001 0.000 0.245 478 D C 1.206 177.466 176.300 -0.067 0.000 1.122 478 D CA -0.380 53.574 54.000 -0.076 0.000 0.864 478 D CB 1.366 42.238 40.800 0.120 0.000 1.098 478 D HN -0.191 nan 8.370 nan 0.000 0.541 479 S N 2.506 118.174 115.700 -0.054 0.000 2.469 479 S HA -0.130 4.339 4.470 -0.001 0.000 0.238 479 S C 1.708 176.289 174.600 -0.031 0.000 0.998 479 S CA 0.699 58.868 58.200 -0.053 0.000 0.957 479 S CB -0.113 63.061 63.200 -0.043 0.000 0.764 479 S HN 0.435 nan 8.310 nan 0.000 0.514 480 A N 0.559 123.375 122.820 -0.006 0.000 2.251 480 A HA 0.347 4.667 4.320 -0.001 0.000 0.209 480 A C 0.921 178.506 177.584 0.003 0.000 1.187 480 A CA 0.211 52.250 52.037 0.003 0.000 0.823 480 A CB -0.187 18.826 19.000 0.021 0.000 0.846 480 A HN 0.448 nan 8.150 nan 0.000 0.486 481 T N 0.380 114.931 114.554 -0.006 0.000 2.824 481 T HA 0.523 4.873 4.350 -0.001 0.000 0.280 481 T C 0.310 174.987 174.700 -0.038 0.000 0.995 481 T CA -0.007 62.089 62.100 -0.006 0.000 1.009 481 T CB 1.565 70.441 68.868 0.012 0.000 0.955 481 T HN 0.304 nan 8.240 nan 0.000 0.452 482 G N 1.529 110.309 108.800 -0.032 0.000 2.339 482 G HA2 0.539 4.498 3.960 -0.001 0.000 0.287 482 G HA3 0.539 4.498 3.960 -0.001 0.000 0.287 482 G C 0.473 175.337 174.900 -0.060 0.000 1.163 482 G CA -0.585 44.483 45.100 -0.053 0.000 0.872 482 G HN 0.865 nan 8.290 nan 0.000 0.464 483 G N 1.892 110.634 108.800 -0.096 0.000 2.588 483 G HA2 0.546 4.505 3.960 -0.001 0.000 0.281 483 G HA3 0.546 4.505 3.960 -0.001 0.000 0.281 483 G C -2.402 172.470 174.900 -0.046 0.000 1.236 483 G CA -1.045 43.999 45.100 -0.094 0.000 0.969 483 G HN 0.520 nan 8.290 nan 0.000 0.504 484 P HA 0.131 nan 4.420 nan 0.000 0.267 484 P C -0.848 176.345 177.300 -0.178 0.000 1.205 484 P CA 0.045 63.130 63.100 -0.025 0.000 0.765 484 P CB 0.822 32.676 31.700 0.257 0.000 0.828 485 D N 3.433 123.582 120.400 -0.418 0.000 2.473 485 D HA 0.099 4.739 4.640 -0.001 0.000 0.226 485 D C 0.664 176.745 176.300 -0.366 0.000 1.089 485 D CA -0.348 53.469 54.000 -0.304 0.000 0.883 485 D CB 0.453 41.101 40.800 -0.253 0.000 1.029 485 D HN -0.028 nan 8.370 nan 0.000 0.517 486 L N 3.630 124.750 121.223 -0.171 0.000 2.201 486 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 486 L C 2.360 179.209 176.870 -0.036 0.000 1.105 486 L CA 0.832 55.644 54.840 -0.046 0.000 0.775 486 L CB -0.534 41.554 42.059 0.050 0.000 0.913 486 L HN 0.343 nan 8.230 nan 0.000 0.440 487 V N -0.601 119.280 119.914 -0.057 0.000 2.307 487 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 487 V C 2.421 178.488 176.094 -0.046 0.000 1.045 487 V CA 1.593 63.870 62.300 -0.037 0.000 1.024 487 V CB -0.451 31.348 31.823 -0.039 0.000 0.651 487 V HN 0.409 nan 8.190 nan 0.000 0.449 488 R N -0.105 120.345 120.500 -0.084 0.000 2.276 488 R HA 0.240 4.580 4.340 -0.001 0.000 0.196 488 R C 1.469 177.719 176.300 -0.082 0.000 0.961 488 R CA 0.644 56.698 56.100 -0.077 0.000 1.024 488 R CB 0.126 30.373 30.300 -0.089 0.000 0.940 488 R HN 0.573 nan 8.270 nan 0.000 0.480 489 G N 2.098 110.818 108.800 -0.134 0.000 2.256 489 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.272 489 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.272 489 G C -0.073 174.692 174.900 -0.225 0.000 1.076 489 G CA -0.044 45.011 45.100 -0.075 0.000 0.882 489 G HN 0.234 nan 8.290 nan 0.000 0.497 490 I N -0.515 119.722 120.570 -0.555 0.000 2.404 490 I HA 0.733 4.903 4.170 -0.001 0.000 0.293 490 I C 0.024 175.696 176.117 -0.742 0.000 0.992 490 I CA -0.994 60.070 61.300 -0.394 0.000 1.149 490 I CB 1.234 39.106 38.000 -0.213 0.000 1.315 490 I HN 0.002 nan 8.210 nan 0.000 0.446 491 F N 4.941 124.896 119.950 0.007 0.000 2.640 491 F HA 0.578 5.105 4.527 -0.000 0.000 0.324 491 F C -2.331 173.476 175.800 0.012 0.000 1.077 491 F CA -2.459 55.550 58.000 0.015 0.000 0.965 491 F CB 0.869 39.878 39.000 0.016 0.000 1.351 491 F HN 0.177 nan 8.300 nan 0.000 0.487 492 P HA 0.118 nan 4.420 nan 0.000 0.268 492 P C -0.535 176.830 177.300 0.108 0.000 1.208 492 P CA -0.079 63.095 63.100 0.123 0.000 0.777 492 P CB 0.409 32.184 31.700 0.125 0.000 0.875 493 T N -1.106 113.484 114.554 0.061 0.000 2.943 493 T HA 0.826 5.176 4.350 -0.001 0.000 0.284 493 T C -0.547 174.176 174.700 0.039 0.000 1.015 493 T CA -0.787 61.337 62.100 0.039 0.000 1.042 493 T CB 1.567 70.433 68.868 -0.003 0.000 1.055 493 T HN 0.459 nan 8.240 nan 0.000 0.500 494 A N 0.783 123.623 122.820 0.033 0.000 2.606 494 A HA 0.744 5.063 4.320 -0.001 0.000 0.293 494 A C -1.300 176.308 177.584 0.041 0.000 1.082 494 A CA -0.808 51.256 52.037 0.044 0.000 0.685 494 A CB 1.764 20.793 19.000 0.049 0.000 1.284 494 A HN 0.897 nan 8.150 nan 0.000 0.408 495 V N 1.838 121.789 119.914 0.061 0.000 2.709 495 V HA 0.533 4.653 4.120 -0.001 0.000 0.308 495 V C -0.672 175.477 176.094 0.091 0.000 1.062 495 V CA -0.299 62.040 62.300 0.065 0.000 0.901 495 V CB 1.768 33.636 31.823 0.076 0.000 1.003 495 V HN 0.748 nan 8.190 nan 0.000 0.425 496 I N 5.213 125.833 120.570 0.085 0.000 2.474 496 I HA 0.572 4.741 4.170 -0.001 0.000 0.294 496 I C -0.913 175.271 176.117 0.112 0.000 1.005 496 I CA -0.586 60.792 61.300 0.131 0.000 1.113 496 I CB 2.033 40.099 38.000 0.110 0.000 1.289 496 I HN 0.420 nan 8.210 nan 0.000 0.436 497 I N 5.083 125.742 120.570 0.148 0.000 2.499 497 I HA 0.399 4.569 4.170 -0.001 0.000 0.288 497 I C -1.184 174.956 176.117 0.039 0.000 1.048 497 I CA -0.533 60.818 61.300 0.085 0.000 1.062 497 I CB 1.916 39.997 38.000 0.135 0.000 1.238 497 I HN 0.564 nan 8.210 nan 0.000 0.426 498 D N 4.495 124.815 120.400 -0.132 0.000 2.867 498 D HA 0.436 5.075 4.640 -0.001 0.000 0.308 498 D C 0.788 176.569 176.300 -0.866 0.000 1.202 498 D CA -0.475 53.271 54.000 -0.423 0.000 1.035 498 D CB 0.784 41.514 40.800 -0.117 0.000 1.427 498 D HN 0.373 nan 8.370 nan 0.000 0.570 499 A N -0.528 121.729 122.820 -0.938 0.000 2.032 499 A HA -0.161 4.159 4.320 -0.001 0.000 0.221 499 A C 1.198 178.722 177.584 -0.101 0.000 1.165 499 A CA 1.815 53.505 52.037 -0.579 0.000 0.645 499 A CB -0.792 18.092 19.000 -0.193 0.000 0.807 499 A HN 0.521 nan 8.150 nan 0.000 0.453 500 D N -0.847 119.491 120.400 -0.104 0.000 2.340 500 D HA 0.360 4.999 4.640 -0.001 0.000 0.220 500 D C 1.066 177.294 176.300 -0.121 0.000 1.039 500 D CA 1.246 55.221 54.000 -0.043 0.000 0.866 500 D CB 0.094 40.866 40.800 -0.047 0.000 0.913 500 D HN 0.642 nan 8.370 nan 0.000 0.523 501 G N 0.347 109.021 108.800 -0.210 0.000 2.525 501 G HA2 0.136 4.095 3.960 -0.001 0.000 0.685 501 G HA3 0.136 4.095 3.960 -0.001 0.000 0.685 501 G C -0.716 174.027 174.900 -0.262 0.000 1.290 501 G CA -0.524 44.263 45.100 -0.522 0.000 0.915 501 G HN 0.329 nan 8.290 nan 0.000 0.548 502 A N -0.692 121.975 122.820 -0.255 0.000 2.328 502 A HA 0.885 5.205 4.320 -0.001 0.000 0.284 502 A C 0.615 178.160 177.584 -0.064 0.000 1.160 502 A CA 0.394 52.376 52.037 -0.091 0.000 0.818 502 A CB 0.655 19.630 19.000 -0.042 0.000 1.087 502 A HN 2.396 nan 8.150 nan 0.000 0.504 503 V N 0.200 120.100 119.914 -0.022 0.000 2.841 503 V HA 0.516 4.635 4.120 -0.001 0.000 0.310 503 V C -0.845 175.252 176.094 0.005 0.000 1.090 503 V CA -1.174 61.116 62.300 -0.016 0.000 0.930 503 V CB 1.930 33.739 31.823 -0.022 0.000 1.014 503 V HN 0.747 nan 8.190 nan 0.000 0.425 504 D N 2.356 122.758 120.400 0.004 0.000 2.389 504 D HA 0.323 4.963 4.640 -0.001 0.000 0.247 504 D C 0.010 176.313 176.300 0.004 0.000 1.128 504 D CA 0.229 54.233 54.000 0.007 0.000 0.884 504 D CB 2.109 42.910 40.800 0.003 0.000 1.194 504 D HN 0.531 nan 8.370 nan 0.000 0.441 505 V N 4.976 124.895 119.914 0.008 0.000 2.530 505 V HA 0.151 4.270 4.120 -0.001 0.000 0.282 505 V C -1.650 174.441 176.094 -0.006 0.000 1.048 505 V CA -1.226 61.073 62.300 -0.001 0.000 0.997 505 V CB 1.016 32.840 31.823 0.002 0.000 0.987 505 V HN 0.462 nan 8.190 nan 0.000 0.477 506 P HA 0.075 nan 4.420 nan 0.000 0.268 506 P C 0.685 177.970 177.300 -0.025 0.000 1.205 506 P CA -0.059 63.031 63.100 -0.017 0.000 0.771 506 P CB 0.991 32.677 31.700 -0.023 0.000 0.858 507 E N 2.182 122.375 120.200 -0.011 0.000 2.130 507 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 507 E C 1.697 178.244 176.600 -0.088 0.000 0.998 507 E CA 2.036 58.428 56.400 -0.012 0.000 0.806 507 E CB -0.050 29.675 29.700 0.042 0.000 0.738 507 E HN 0.567 nan 8.360 nan 0.000 0.459 508 S N 0.270 115.923 115.700 -0.079 0.000 2.382 508 S HA -0.197 4.272 4.470 -0.001 0.000 0.228 508 S C 2.000 176.510 174.600 -0.151 0.000 1.027 508 S CA 1.191 59.320 58.200 -0.119 0.000 0.991 508 S CB -0.279 62.878 63.200 -0.073 0.000 0.823 508 S HN 0.119 nan 8.310 nan 0.000 0.469 509 R N 1.550 121.981 120.500 -0.114 0.000 2.090 509 R HA 0.251 4.591 4.340 -0.001 0.000 0.228 509 R C 2.040 178.251 176.300 -0.148 0.000 1.110 509 R CA 1.476 57.508 56.100 -0.113 0.000 0.973 509 R CB -1.068 29.185 30.300 -0.079 0.000 0.869 509 R HN 0.600 nan 8.270 nan 0.000 0.440 510 I N 0.331 120.812 120.570 -0.149 0.000 2.226 510 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 510 I C 2.281 178.183 176.117 -0.359 0.000 1.100 510 I CA 1.329 62.535 61.300 -0.158 0.000 1.374 510 I CB -0.414 37.546 38.000 -0.066 0.000 1.057 510 I HN 0.251 nan 8.210 nan 0.000 0.413 511 A N 0.469 122.901 122.820 -0.647 0.000 1.877 511 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 511 A C 2.229 179.439 177.584 -0.623 0.000 1.186 511 A CA 1.754 53.003 52.037 -1.314 0.000 0.620 511 A CB -0.607 17.663 19.000 -1.217 0.000 0.822 511 A HN 0.423 nan 8.150 nan 0.000 0.443 512 E N -0.199 119.791 120.200 -0.350 0.000 2.038 512 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 512 E C 2.000 178.506 176.600 -0.157 0.000 1.000 512 E CA 1.372 57.653 56.400 -0.198 0.000 0.803 512 E CB -0.337 29.279 29.700 -0.140 0.000 0.750 512 E HN 0.617 nan 8.360 nan 0.000 0.448 513 L N 0.478 121.611 121.223 -0.150 0.000 2.042 513 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 513 L C 2.597 179.410 176.870 -0.094 0.000 1.076 513 L CA 1.112 55.890 54.840 -0.104 0.000 0.749 513 L CB -0.545 41.465 42.059 -0.082 0.000 0.893 513 L HN 0.181 nan 8.230 nan 0.000 0.432 514 A N 0.217 122.979 122.820 -0.097 0.000 1.858 514 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 514 A C 2.361 179.938 177.584 -0.012 0.000 1.190 514 A CA 1.656 53.691 52.037 -0.003 0.000 0.617 514 A CB -0.523 18.583 19.000 0.175 0.000 0.827 514 A HN 0.316 nan 8.150 nan 0.000 0.443 515 R N -0.505 119.984 120.500 -0.017 0.000 2.105 515 R HA -0.103 4.236 4.340 -0.001 0.000 0.239 515 R C 2.413 178.684 176.300 -0.048 0.000 1.135 515 R CA 1.235 57.335 56.100 0.000 0.000 0.967 515 R CB -0.481 29.817 30.300 -0.004 0.000 0.861 515 R HN 0.528 nan 8.270 nan 0.000 0.442 516 A N 0.946 123.723 122.820 -0.070 0.000 1.933 516 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 516 A C 2.113 179.636 177.584 -0.102 0.000 1.175 516 A CA 1.174 53.168 52.037 -0.072 0.000 0.628 516 A CB -0.381 18.578 19.000 -0.067 0.000 0.814 516 A HN 0.184 nan 8.150 nan 0.000 0.444 517 I N -0.403 120.077 120.570 -0.150 0.000 2.252 517 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 517 I C 2.283 178.211 176.117 -0.315 0.000 1.102 517 I CA 1.177 62.328 61.300 -0.247 0.000 1.385 517 I CB -0.247 37.544 38.000 -0.348 0.000 1.064 517 I HN 0.302 nan 8.210 nan 0.000 0.414 518 I N 0.552 120.947 120.570 -0.292 0.000 2.142 518 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 518 I C 2.429 178.493 176.117 -0.088 0.000 1.078 518 I CA 1.632 62.817 61.300 -0.192 0.000 1.343 518 I CB -0.443 37.531 38.000 -0.044 0.000 1.046 518 I HN 0.241 nan 8.210 nan 0.000 0.405 519 E N 0.397 120.560 120.200 -0.063 0.000 2.118 519 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 519 E C 2.318 178.888 176.600 -0.050 0.000 0.992 519 E CA 1.571 57.948 56.400 -0.039 0.000 0.804 519 E CB -0.114 29.567 29.700 -0.031 0.000 0.741 519 E HN 0.365 nan 8.360 nan 0.000 0.458 520 S N 0.454 116.116 115.700 -0.064 0.000 2.368 520 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 520 S C 1.814 176.387 174.600 -0.044 0.000 1.030 520 S CA 0.826 58.997 58.200 -0.048 0.000 0.999 520 S CB -0.064 63.106 63.200 -0.050 0.000 0.844 520 S HN 0.209 nan 8.310 nan 0.000 0.459 521 R N 0.782 121.245 120.500 -0.063 0.000 2.115 521 R HA 0.102 4.441 4.340 -0.001 0.000 0.226 521 R C 2.582 178.886 176.300 0.006 0.000 1.100 521 R CA 0.806 56.893 56.100 -0.022 0.000 0.980 521 R CB -0.863 29.424 30.300 -0.021 0.000 0.875 521 R HN 0.360 nan 8.270 nan 0.000 0.445 522 S N 0.279 115.980 115.700 0.001 0.000 2.368 522 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 522 S C 2.040 176.633 174.600 -0.012 0.000 1.030 522 S CA 1.483 59.725 58.200 0.071 0.000 0.999 522 S CB -0.332 62.906 63.200 0.063 0.000 0.844 522 S HN 0.510 nan 8.310 nan 0.000 0.459 523 G N 0.844 109.557 108.800 -0.146 0.000 2.433 523 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.216 523 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.216 523 G C 1.701 176.268 174.900 -0.556 0.000 1.186 523 G CA 0.975 45.815 45.100 -0.432 0.000 0.779 523 G HN 0.682 nan 8.290 nan 0.000 0.543 524 A N 0.939 123.662 122.820 -0.161 0.000 1.940 524 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 524 A C 2.021 179.619 177.584 0.024 0.000 1.176 524 A CA 2.286 54.346 52.037 0.038 0.000 0.631 524 A CB -0.677 18.376 19.000 0.089 0.000 0.814 524 A HN 0.472 nan 8.150 nan 0.000 0.446 525 D N -1.328 119.078 120.400 0.009 0.000 2.123 525 D HA -0.131 4.509 4.640 -0.001 0.000 0.196 525 D C 1.862 178.168 176.300 0.010 0.000 0.992 525 D CA 1.984 56.022 54.000 0.063 0.000 0.833 525 D CB -0.079 40.806 40.800 0.141 0.000 0.954 525 D HN 0.347 nan 8.370 nan 0.000 0.455 526 T N -0.599 113.861 114.554 -0.156 0.000 2.821 526 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 526 T C 1.397 176.062 174.700 -0.059 0.000 1.046 526 T CA 0.738 62.688 62.100 -0.251 0.000 1.139 526 T CB -0.356 68.216 68.868 -0.493 0.000 0.871 526 T HN 0.143 nan 8.240 nan 0.000 0.454 527 F N 1.723 121.659 119.950 -0.024 0.000 2.171 527 F HA 0.189 4.715 4.527 -0.001 0.000 0.300 527 F C 2.067 177.866 175.800 -0.003 0.000 1.090 527 F CA -0.316 57.676 58.000 -0.013 0.000 1.293 527 F CB -1.398 37.599 39.000 -0.006 0.000 1.013 527 F HN 0.130 nan 8.300 nan 0.000 0.486 528 G N -0.931 107.984 108.800 0.191 0.000 2.553 528 G HA2 0.442 4.401 3.960 -0.001 0.000 0.278 528 G HA3 0.442 4.401 3.960 -0.001 0.000 0.278 528 G C -0.484 174.463 174.900 0.079 0.000 1.349 528 G CA 0.393 45.564 45.100 0.120 0.000 1.037 528 G HN 0.402 nan 8.290 nan 0.000 0.508 529 S N -2.123 113.616 115.700 0.064 0.000 2.656 529 S HA 0.317 4.787 4.470 -0.001 0.000 0.265 529 S C -1.846 172.786 174.600 0.053 0.000 1.132 529 S CA -0.719 57.504 58.200 0.039 0.000 0.819 529 S CB 1.756 64.964 63.200 0.012 0.000 1.119 529 S HN 0.538 nan 8.310 nan 0.000 0.476 530 D N 0.734 121.163 120.400 0.049 0.000 2.500 530 D HA 0.475 5.114 4.640 -0.001 0.000 0.219 530 D C 1.268 177.602 176.300 0.057 0.000 1.137 530 D CA 1.007 55.062 54.000 0.091 0.000 0.946 530 D CB -0.309 40.619 40.800 0.213 0.000 1.022 530 D HN 1.427 nan 8.370 nan 0.000 0.518 531 G N 2.519 111.347 108.800 0.045 0.000 2.341 531 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.292 531 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.292 531 G C 1.086 175.997 174.900 0.017 0.000 1.021 531 G CA 0.549 45.669 45.100 0.032 0.000 0.905 531 G HN 1.362 nan 8.290 nan 0.000 0.508 532 G N -1.363 107.441 108.800 0.008 0.000 2.278 532 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.210 532 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.210 532 G C 0.161 175.036 174.900 -0.041 0.000 1.000 532 G CA 0.807 45.901 45.100 -0.009 0.000 0.635 532 G HN 1.493 nan 8.290 nan 0.000 0.495 533 E N 1.412 121.564 120.200 -0.079 0.000 2.197 533 E HA 0.642 4.991 4.350 -0.001 0.000 0.281 533 E C -0.166 176.252 176.600 -0.303 0.000 0.995 533 E CA -0.518 55.754 56.400 -0.213 0.000 0.808 533 E CB 0.572 30.089 29.700 -0.304 0.000 1.093 533 E HN 0.213 nan 8.360 nan 0.000 0.394 534 K N 3.753 123.977 120.400 -0.294 0.000 2.367 534 K HA 0.204 4.524 4.320 -0.001 0.000 0.263 534 K C -0.340 176.014 176.600 -0.410 0.000 1.000 534 K CA -0.441 55.692 56.287 -0.258 0.000 0.891 534 K CB 0.794 33.230 32.500 -0.107 0.000 1.117 534 K HN 0.696 nan 8.250 nan 0.000 0.443 535 H N 0.243 119.177 119.070 -0.227 0.000 2.544 535 H HA 0.043 4.599 4.556 -0.001 0.000 0.269 535 H C -0.227 174.580 175.328 -0.868 0.000 0.970 535 H CA 0.745 56.526 56.048 -0.444 0.000 1.219 535 H CB 0.303 29.828 29.762 -0.394 0.000 1.421 535 H HN 0.489 nan 8.280 nan 0.000 0.555 536 H N -1.492 117.455 119.070 -0.205 0.000 2.895 536 H HA 0.425 4.981 4.556 -0.001 0.000 0.373 536 H C -0.981 174.037 175.328 -0.517 0.000 1.174 536 H CA -0.825 55.088 56.048 -0.224 0.000 1.144 536 H CB 1.351 31.104 29.762 -0.014 0.000 1.793 536 H HN 0.195 nan 8.280 nan 0.000 0.551 537 H N 0.105 119.277 119.070 0.170 0.000 2.637 537 H HA 0.341 4.896 4.556 -0.001 0.000 0.363 537 H C -0.502 174.829 175.328 0.006 0.000 1.131 537 H CA -0.918 55.119 56.048 -0.019 0.000 1.183 537 H CB 0.957 30.578 29.762 -0.236 0.000 1.637 537 H HN 0.562 nan 8.280 nan 0.000 0.531 538 H N 0.824 119.856 119.070 -0.064 0.000 2.603 538 H HA 0.289 4.845 4.556 -0.001 0.000 0.370 538 H C -0.058 175.172 175.328 -0.164 0.000 1.225 538 H CA -0.034 56.016 56.048 0.003 0.000 1.410 538 H CB 0.450 30.213 29.762 0.003 0.000 1.495 538 H HN 0.652 nan 8.280 nan 0.000 0.602 539 H N 0.000 119.179 119.070 0.182 0.000 2.539 539 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 539 H CA 0.000 56.114 56.048 0.109 0.000 1.023 539 H CB 0.000 29.814 29.762 0.086 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496