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_T 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 RSG 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 0.000 174.737 174.700 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 0.047 0.000 0.612 302 T N 2.479 117.071 114.554 0.063 0.000 3.071 302 T HA 0.664 5.561 4.350 0.911 0.000 0.311 302 T C -0.955 173.793 174.700 0.079 0.000 1.042 302 T CA -0.514 61.633 62.100 0.077 0.000 1.028 302 T CB 0.852 69.773 68.868 0.087 0.000 1.068 302 T HN 0.501 nan 8.240 nan 0.000 0.451 303 I N 3.292 123.915 120.570 0.089 0.000 2.466 303 I HA 0.638 5.355 4.170 0.911 0.000 0.289 303 I C -0.209 175.973 176.117 0.107 0.000 1.026 303 I CA -1.192 60.166 61.300 0.096 0.000 1.078 303 I CB 1.936 39.998 38.000 0.104 0.000 1.249 303 I HN 0.447 nan 8.210 nan 0.000 0.429 304 V N 2.805 122.786 119.914 0.110 0.000 2.960 304 V HA 1.041 5.708 4.120 0.911 0.000 0.315 304 V C -0.477 175.698 176.094 0.135 0.000 1.087 304 V CA -0.558 61.816 62.300 0.122 0.000 0.982 304 V CB 1.790 33.679 31.823 0.110 0.000 1.039 304 V HN 0.840 nan 8.190 nan 0.000 0.437 305 A N 3.689 126.602 122.820 0.154 0.000 2.547 305 A HA 0.940 5.807 4.320 0.911 0.000 0.297 305 A C -1.227 176.470 177.584 0.189 0.000 1.056 305 A CA -0.493 51.643 52.037 0.165 0.000 0.688 305 A CB 1.663 20.759 19.000 0.159 0.000 1.282 305 A HN 2.275 nan 8.150 nan 0.000 0.400 306 L N -1.195 120.155 121.223 0.212 0.000 2.466 306 L HA 0.766 5.653 4.340 0.911 0.000 0.258 306 L C -0.800 176.239 176.870 0.282 0.000 0.973 306 L CA -0.837 54.159 54.840 0.259 0.000 0.826 306 L CB 1.438 43.691 42.059 0.323 0.000 1.372 306 L HN 0.518 nan 8.230 nan 0.000 0.409 307 K N 1.520 122.088 120.400 0.280 0.000 2.143 307 K HA 0.652 5.519 4.320 0.911 0.000 0.272 307 K C -1.412 175.376 176.600 0.314 0.000 1.001 307 K CA -0.491 55.916 56.287 0.200 0.000 0.915 307 K CB 1.332 33.903 32.500 0.120 0.000 1.047 307 K HN 0.747 nan 8.250 nan 0.000 0.458 308 Y N -0.839 119.558 120.300 0.162 0.000 2.605 308 Y HA 0.503 5.578 4.550 0.875 0.000 0.343 308 Y C -2.955 172.994 175.900 0.082 0.000 1.036 308 Y CA -3.732 54.429 58.100 0.102 0.000 1.065 308 Y CB 0.339 38.844 38.460 0.075 0.000 1.288 308 Y HN 0.390 nan 8.280 nan 0.000 0.481 309 P HA 0.190 nan 4.420 nan 0.000 0.257 309 P C 0.674 178.013 177.300 0.066 0.000 1.189 309 P CA 2.269 65.427 63.100 0.096 0.000 0.780 309 P CB 0.334 32.110 31.700 0.125 0.000 0.772 310 G N 2.118 110.883 108.800 -0.059 0.000 2.176 310 G HA2 0.023 4.529 3.960 0.911 0.000 0.232 310 G HA3 0.023 4.529 3.960 0.911 0.000 0.232 310 G C 0.346 175.164 174.900 -0.136 0.000 0.986 310 G CA -0.256 44.843 45.100 -0.001 0.000 0.643 310 G HN 0.944 nan 8.290 nan 0.000 0.522 311 G N -2.206 106.189 108.800 -0.676 0.000 2.435 311 G HA2 0.659 5.166 3.960 0.911 0.000 0.296 311 G HA3 0.659 5.166 3.960 0.911 0.000 0.296 311 G C -1.512 172.983 174.900 -0.676 0.000 1.240 311 G CA 0.454 45.211 45.100 -0.572 0.000 0.872 311 G HN 1.583 nan 8.290 nan 0.000 0.480 312 V N -1.100 118.696 119.914 -0.196 0.000 3.087 312 V HA 0.802 5.469 4.120 0.911 0.000 0.306 312 V C -1.298 174.976 176.094 0.299 0.000 1.187 312 V CA -0.474 61.871 62.300 0.075 0.000 0.999 312 V CB 1.910 33.780 31.823 0.078 0.000 1.049 312 V HN 1.578 nan 8.190 nan 0.000 0.431 313 V N 6.978 127.080 119.914 0.313 0.000 2.735 313 V HA 0.785 5.452 4.120 0.911 0.000 0.310 313 V C -0.769 175.439 176.094 0.189 0.000 1.061 313 V CA -0.518 61.933 62.300 0.251 0.000 0.913 313 V CB 1.864 33.826 31.823 0.232 0.000 1.005 313 V HN 1.036 nan 8.190 nan 0.000 0.428 314 M N 6.201 125.893 119.600 0.154 0.000 2.327 314 M HA 0.880 5.906 4.480 0.911 0.000 0.298 314 M C -1.045 175.320 176.300 0.109 0.000 1.065 314 M CA -0.379 55.003 55.300 0.138 0.000 0.916 314 M CB 1.827 34.513 32.600 0.143 0.000 1.630 314 M HN 0.945 nan 8.290 nan 0.000 0.442 315 A N 2.953 125.834 122.820 0.102 0.000 2.475 315 A HA 0.979 5.845 4.320 0.911 0.000 0.301 315 A C -0.808 176.823 177.584 0.078 0.000 1.059 315 A CA -0.487 51.600 52.037 0.083 0.000 0.710 315 A CB 1.891 20.941 19.000 0.083 0.000 1.288 315 A HN 0.958 nan 8.150 nan 0.000 0.408 316 G N 0.713 109.550 108.800 0.061 0.000 2.612 316 G HA2 0.582 5.089 3.960 0.911 0.000 0.298 316 G HA3 0.582 5.089 3.960 0.911 0.000 0.298 316 G C -0.995 173.933 174.900 0.047 0.000 1.336 316 G CA -0.332 44.801 45.100 0.055 0.000 0.953 316 G HN 0.880 nan 8.290 nan 0.000 0.482 317 D N -0.413 120.014 120.400 0.044 0.000 2.414 317 D HA 0.227 5.414 4.640 0.911 0.000 0.251 317 D C 0.120 176.430 176.300 0.016 0.000 1.252 317 D CA -0.551 53.468 54.000 0.032 0.000 0.999 317 D CB 1.356 42.171 40.800 0.025 0.000 1.093 317 D HN 0.224 nan 8.370 nan 0.000 0.515 318 R N -0.650 119.851 120.500 0.002 0.000 2.508 318 R HA 0.151 5.037 4.340 0.911 0.000 0.300 318 R C 0.546 176.838 176.300 -0.013 0.000 0.970 318 R CA -0.430 55.665 56.100 -0.009 0.000 1.102 318 R CB -0.153 30.134 30.300 -0.020 0.000 1.246 318 R HN 0.475 nan 8.270 nan 0.000 0.539 319 R N 1.755 122.248 120.500 -0.011 0.000 2.410 319 R HA 0.244 5.131 4.340 0.911 0.000 0.288 319 R C -0.488 175.810 176.300 -0.003 0.000 1.051 319 R CA 0.069 56.161 56.100 -0.013 0.000 1.021 319 R CB 0.829 31.119 30.300 -0.017 0.000 1.032 319 R HN 0.070 nan 8.270 nan 0.000 0.481 320 S N 1.631 117.328 115.700 -0.006 0.000 2.536 320 S HA 0.603 5.620 4.470 0.911 0.000 0.287 320 S C -0.726 173.872 174.600 -0.005 0.000 1.101 320 S CA -0.634 57.565 58.200 -0.001 0.000 0.950 320 S CB 2.058 65.259 63.200 0.001 0.000 1.056 320 S HN 0.735 nan 8.310 nan 0.000 0.481 321 T N -0.294 114.259 114.554 -0.003 0.000 2.883 321 T HA 0.664 5.561 4.350 0.911 0.000 0.296 321 T C -1.375 173.323 174.700 -0.004 0.000 1.117 321 T CA -0.861 61.236 62.100 -0.005 0.000 1.006 321 T CB 1.696 70.562 68.868 -0.004 0.000 1.191 321 T HN 0.696 nan 8.240 nan 0.000 0.508 322 Q N 0.945 120.742 119.800 -0.005 0.000 2.414 322 Q HA 0.510 5.397 4.340 0.911 0.000 0.256 322 Q C 0.645 176.643 176.000 -0.004 0.000 0.974 322 Q CA -0.525 55.275 55.803 -0.005 0.000 0.723 322 Q CB 1.478 30.212 28.738 -0.006 0.000 1.281 322 Q HN 1.364 nan 8.270 nan 0.000 0.470 323 G N 3.204 112.003 108.800 -0.003 0.000 2.583 323 G HA2 -0.374 4.132 3.960 0.911 0.000 0.292 323 G HA3 -0.374 4.132 3.960 0.911 0.000 0.292 323 G C 0.542 175.441 174.900 -0.002 0.000 1.203 323 G CA 0.323 45.422 45.100 -0.002 0.000 0.987 323 G HN 0.612 nan 8.290 nan 0.000 0.554 324 N N 0.773 119.471 118.700 -0.004 0.000 2.494 324 N HA 0.081 5.368 4.740 0.911 0.000 0.182 324 N C 1.211 176.715 175.510 -0.009 0.000 1.076 324 N CA 0.649 53.695 53.050 -0.006 0.000 0.908 324 N CB -0.119 38.364 38.487 -0.006 0.000 0.967 324 N HN 0.537 nan 8.380 nan 0.000 0.449 325 M N 0.887 120.482 119.600 -0.008 0.000 2.211 325 M HA 0.229 5.255 4.480 0.911 0.000 0.356 325 M C 0.116 176.409 176.300 -0.011 0.000 1.216 325 M CA -0.074 55.220 55.300 -0.010 0.000 1.134 325 M CB 1.383 33.978 32.600 -0.009 0.000 1.564 325 M HN -0.198 nan 8.290 nan 0.000 0.463 326 I N 2.465 123.026 120.570 -0.014 0.000 2.379 326 I HA 0.012 4.728 4.170 0.911 0.000 0.290 326 I C 0.972 177.080 176.117 -0.014 0.000 1.063 326 I CA 0.089 61.379 61.300 -0.017 0.000 1.351 326 I CB 0.861 38.847 38.000 -0.022 0.000 1.410 326 I HN 0.841 nan 8.210 nan 0.000 0.505 327 S N 3.383 119.076 115.700 -0.012 0.000 2.512 327 S HA 0.344 5.361 4.470 0.911 0.000 0.216 327 S C 0.599 175.193 174.600 -0.010 0.000 1.006 327 S CA -0.163 58.031 58.200 -0.010 0.000 0.915 327 S CB 0.695 63.891 63.200 -0.007 0.000 0.824 327 S HN 0.691 nan 8.310 nan 0.000 0.497 328 G N 0.357 109.150 108.800 -0.012 0.000 2.718 328 G HA2 0.604 5.111 3.960 0.911 0.000 0.295 328 G HA3 0.604 5.111 3.960 0.911 0.000 0.295 328 G C -0.434 174.454 174.900 -0.019 0.000 1.421 328 G CA -0.995 44.098 45.100 -0.012 0.000 0.902 328 G HN 0.119 nan 8.290 nan 0.000 0.501 329 R N -0.418 120.068 120.500 -0.023 0.000 2.531 329 R HA 0.198 5.085 4.340 0.911 0.000 0.316 329 R C -0.183 176.096 176.300 -0.035 0.000 0.955 329 R CA 0.372 56.452 56.100 -0.035 0.000 1.120 329 R CB 1.005 31.278 30.300 -0.045 0.000 1.361 329 R HN 0.580 nan 8.270 nan 0.000 0.534 330 D N -0.821 119.566 120.400 -0.023 0.000 2.636 330 D HA 0.069 5.256 4.640 0.911 0.000 0.270 330 D C -0.140 176.153 176.300 -0.013 0.000 1.430 330 D CA -0.343 53.646 54.000 -0.019 0.000 0.796 330 D CB 0.343 41.134 40.800 -0.015 0.000 1.117 330 D HN -0.246 nan 8.370 nan 0.000 0.480 331 V N 0.968 120.876 119.914 -0.010 0.000 2.673 331 V HA 0.137 4.804 4.120 0.911 0.000 0.303 331 V C 0.798 176.877 176.094 -0.025 0.000 1.046 331 V CA -0.051 62.245 62.300 -0.006 0.000 1.126 331 V CB 0.565 32.391 31.823 0.004 0.000 0.934 331 V HN 0.185 nan 8.190 nan 0.000 0.487 332 R N 3.738 124.206 120.500 -0.053 0.000 2.255 332 R HA 0.402 5.289 4.340 0.911 0.000 0.326 332 R C 0.267 176.446 176.300 -0.201 0.000 0.986 332 R CA -0.494 55.524 56.100 -0.136 0.000 0.847 332 R CB 1.319 31.507 30.300 -0.186 0.000 1.111 332 R HN 0.646 nan 8.270 nan 0.000 0.452 333 K N 1.080 121.386 120.400 -0.157 0.000 2.374 333 K HA 0.173 5.040 4.320 0.911 0.000 0.202 333 K C -0.174 176.377 176.600 -0.081 0.000 1.040 333 K CA 0.122 56.370 56.287 -0.065 0.000 1.085 333 K CB 1.197 33.716 32.500 0.032 0.000 0.873 333 K HN 0.191 nan 8.250 nan 0.000 0.539 334 V N 1.940 121.712 119.914 -0.237 0.000 2.409 334 V HA 0.341 5.008 4.120 0.911 0.000 0.291 334 V C -1.091 174.847 176.094 -0.260 0.000 1.020 334 V CA -0.855 61.388 62.300 -0.095 0.000 0.848 334 V CB 0.614 32.432 31.823 -0.008 0.000 0.990 334 V HN 0.066 nan 8.190 nan 0.000 0.430 335 Y N 3.674 124.023 120.300 0.082 0.000 2.446 335 Y HA 0.598 5.695 4.550 0.911 0.000 0.345 335 Y C 0.217 176.168 175.900 0.085 0.000 0.984 335 Y CA -0.927 57.219 58.100 0.078 0.000 1.058 335 Y CB 1.889 40.399 38.460 0.083 0.000 1.220 335 Y HN 0.435 nan 8.280 nan 0.000 0.455 336 I N 2.732 123.435 120.570 0.222 0.000 2.379 336 I HA 0.039 4.756 4.170 0.911 0.000 0.290 336 I C 0.786 176.996 176.117 0.154 0.000 1.063 336 I CA 0.172 61.561 61.300 0.148 0.000 1.351 336 I CB 1.054 39.104 38.000 0.083 0.000 1.410 336 I HN 0.866 nan 8.210 nan 0.000 0.505 337 T N 0.560 115.202 114.554 0.146 0.000 3.051 337 T HA 0.101 4.998 4.350 0.911 0.000 0.255 337 T C 0.168 174.872 174.700 0.007 0.000 1.085 337 T CA 0.026 62.180 62.100 0.090 0.000 1.109 337 T CB -0.051 68.906 68.868 0.148 0.000 0.921 337 T HN 0.719 nan 8.240 nan 0.000 0.488 338 D N -0.549 119.869 120.400 0.029 0.000 2.713 338 D HA 0.147 5.333 4.640 0.911 0.000 0.306 338 D C -0.447 175.850 176.300 -0.004 0.000 1.299 338 D CA -0.645 53.361 54.000 0.009 0.000 0.823 338 D CB 0.232 41.033 40.800 0.002 0.000 1.353 338 D HN -0.225 nan 8.370 nan 0.000 0.447 339 D N -1.026 119.348 120.400 -0.044 0.000 2.265 339 D HA -0.135 5.052 4.640 0.911 0.000 0.208 339 D C 0.327 176.325 176.300 -0.503 0.000 0.977 339 D CA 1.458 55.307 54.000 -0.251 0.000 0.871 339 D CB 0.066 40.688 40.800 -0.296 0.000 0.925 339 D HN 0.366 nan 8.370 nan 0.000 0.485 340 Y N -0.647 119.698 120.300 0.075 0.000 2.682 340 Y HA 0.164 5.258 4.550 0.908 0.000 0.251 340 Y C 0.420 176.419 175.900 0.164 0.000 1.172 340 Y CA -0.379 57.787 58.100 0.110 0.000 1.186 340 Y CB 0.758 39.292 38.460 0.123 0.000 1.216 340 Y HN -0.198 nan 8.280 nan 0.000 0.540 341 T N -1.801 112.892 114.554 0.232 0.000 2.916 341 T HA 0.903 5.799 4.350 0.911 0.000 0.305 341 T C -0.847 173.981 174.700 0.213 0.000 1.119 341 T CA -0.809 61.453 62.100 0.270 0.000 1.008 341 T CB 2.107 71.162 68.868 0.313 0.000 1.129 341 T HN 0.069 nan 8.240 nan 0.000 0.480 342 A N 1.493 124.455 122.820 0.236 0.000 2.435 342 A HA 0.857 5.724 4.320 0.911 0.000 0.304 342 A C -0.298 177.432 177.584 0.242 0.000 1.064 342 A CA -0.898 51.270 52.037 0.218 0.000 0.727 342 A CB 1.782 20.890 19.000 0.179 0.000 1.284 342 A HN 0.934 nan 8.150 nan 0.000 0.415 343 T N 0.906 115.613 114.554 0.255 0.000 2.848 343 T HA 0.674 5.571 4.350 0.911 0.000 0.285 343 T C 0.057 174.911 174.700 0.257 0.000 0.995 343 T CA -0.136 62.099 62.100 0.225 0.000 0.970 343 T CB 1.749 70.730 68.868 0.189 0.000 0.976 343 T HN 1.153 nan 8.240 nan 0.000 0.441 344 G N 2.306 111.226 108.800 0.200 0.000 2.461 344 G HA2 0.743 5.250 3.960 0.911 0.000 0.323 344 G HA3 0.743 5.250 3.960 0.911 0.000 0.323 344 G C -0.931 174.073 174.900 0.174 0.000 1.229 344 G CA -0.673 44.542 45.100 0.192 0.000 0.941 344 G HN 0.739 nan 8.290 nan 0.000 0.477 345 I N 1.199 121.880 120.570 0.185 0.000 2.545 345 I HA 0.631 5.348 4.170 0.911 0.000 0.292 345 I C 0.216 176.402 176.117 0.116 0.000 1.040 345 I CA -1.023 60.367 61.300 0.151 0.000 1.068 345 I CB 2.170 40.266 38.000 0.161 0.000 1.251 345 I HN 0.590 nan 8.210 nan 0.000 0.424 346 A N 3.678 126.556 122.820 0.097 0.000 2.313 346 A HA 1.016 5.882 4.320 0.911 0.000 0.323 346 A C 0.265 177.879 177.584 0.048 0.000 1.133 346 A CA 0.088 52.168 52.037 0.072 0.000 0.847 346 A CB 1.428 20.472 19.000 0.074 0.000 1.308 346 A HN 1.234 nan 8.150 nan 0.000 0.475 347 G N -0.858 107.960 108.800 0.031 0.000 2.443 347 G HA2 0.051 4.558 3.960 0.911 0.000 0.209 347 G HA3 0.051 4.558 3.960 0.911 0.000 0.209 347 G C -0.056 174.835 174.900 -0.014 0.000 1.176 347 G CA -0.147 44.958 45.100 0.008 0.000 1.074 347 G HN 1.371 nan 8.290 nan 0.000 0.577 348 T N 2.096 116.623 114.554 -0.044 0.000 2.784 348 T HA 0.479 5.376 4.350 0.911 0.000 0.291 348 T C 1.775 176.432 174.700 -0.072 0.000 0.942 348 T CA 1.091 63.155 62.100 -0.060 0.000 1.161 348 T CB 1.132 69.950 68.868 -0.084 0.000 0.885 348 T HN 1.643 nan 8.240 nan 0.000 0.534 349 A N 4.122 126.917 122.820 -0.041 0.000 1.917 349 A HA -0.075 4.792 4.320 0.911 0.000 0.219 349 A C 2.537 180.089 177.584 -0.054 0.000 1.182 349 A CA 1.949 53.969 52.037 -0.028 0.000 0.633 349 A CB -1.012 17.984 19.000 -0.007 0.000 0.819 349 A HN 0.923 nan 8.150 nan 0.000 0.448 350 A N -0.612 122.165 122.820 -0.071 0.000 1.858 350 A HA -0.023 4.844 4.320 0.911 0.000 0.216 350 A C 2.251 179.745 177.584 -0.150 0.000 1.190 350 A CA 1.970 53.957 52.037 -0.084 0.000 0.617 350 A CB -1.072 17.883 19.000 -0.075 0.000 0.827 350 A HN 0.494 nan 8.150 nan 0.000 0.443 351 V N 0.015 119.791 119.914 -0.230 0.000 2.343 351 V HA -0.243 4.424 4.120 0.911 0.000 0.247 351 V C 3.044 178.802 176.094 -0.560 0.000 1.051 351 V CA 1.912 63.940 62.300 -0.453 0.000 1.036 351 V CB -1.522 29.975 31.823 -0.542 0.000 0.654 351 V HN 0.628 nan 8.190 nan 0.000 0.451 352 A N -0.001 122.623 122.820 -0.327 0.000 1.873 352 A HA -0.212 4.655 4.320 0.911 0.000 0.218 352 A C 2.448 179.979 177.584 -0.088 0.000 1.193 352 A CA 2.462 54.402 52.037 -0.162 0.000 0.629 352 A CB -0.939 18.047 19.000 -0.024 0.000 0.826 352 A HN 0.313 nan 8.150 nan 0.000 0.447 353 V N -0.123 119.750 119.914 -0.068 0.000 2.295 353 V HA -0.283 4.384 4.120 0.911 0.000 0.246 353 V C 2.557 178.583 176.094 -0.113 0.000 1.049 353 V CA 2.438 64.696 62.300 -0.070 0.000 1.024 353 V CB -0.684 31.139 31.823 0.000 0.000 0.648 353 V HN 0.757 nan 8.190 nan 0.000 0.447 354 E N -0.484 119.657 120.200 -0.098 0.000 2.049 354 E HA -0.246 4.651 4.350 0.911 0.000 0.198 354 E C 2.235 178.868 176.600 0.055 0.000 1.007 354 E CA 1.741 58.109 56.400 -0.052 0.000 0.809 354 E CB -0.161 29.486 29.700 -0.088 0.000 0.749 354 E HN 0.483 nan 8.360 nan 0.000 0.450 355 F N 0.733 120.619 119.950 -0.106 0.000 2.091 355 F HA -0.224 4.849 4.527 0.910 0.000 0.299 355 F C 2.482 178.204 175.800 -0.129 0.000 1.103 355 F CA 1.201 59.127 58.000 -0.123 0.000 1.228 355 F CB -1.427 37.480 39.000 -0.155 0.000 0.984 355 F HN 0.130 nan 8.300 nan 0.000 0.477 356 A N -0.389 122.430 122.820 -0.002 0.000 1.877 356 A HA -0.217 4.650 4.320 0.911 0.000 0.216 356 A C 2.422 179.917 177.584 -0.149 0.000 1.186 356 A CA 1.804 53.726 52.037 -0.192 0.000 0.620 356 A CB -0.801 17.735 19.000 -0.773 0.000 0.822 356 A HN 0.317 nan 8.150 nan 0.000 0.443 357 R N -1.084 119.314 120.500 -0.170 0.000 2.073 357 R HA -0.103 4.784 4.340 0.911 0.000 0.234 357 R C 2.052 178.344 176.300 -0.015 0.000 1.134 357 R CA 1.597 57.644 56.100 -0.088 0.000 0.952 357 R CB -0.393 29.861 30.300 -0.075 0.000 0.850 357 R HN 0.416 nan 8.270 nan 0.000 0.433 358 L N 0.033 121.270 121.223 0.022 0.000 2.046 358 L HA -0.173 4.714 4.340 0.911 0.000 0.208 358 L C 1.995 178.901 176.870 0.060 0.000 1.077 358 L CA 1.691 56.552 54.840 0.035 0.000 0.747 358 L CB -0.838 41.255 42.059 0.055 0.000 0.896 358 L HN 0.229 nan 8.230 nan 0.000 0.432 359 Y N 0.206 120.460 120.300 -0.076 0.000 2.165 359 Y HA -0.242 4.854 4.550 0.910 0.000 0.286 359 Y C 2.378 178.243 175.900 -0.058 0.000 1.155 359 Y CA 1.624 59.666 58.100 -0.097 0.000 1.164 359 Y CB -0.731 37.646 38.460 -0.138 0.000 0.978 359 Y HN 0.239 nan 8.280 nan 0.000 0.513 360 A N -0.834 121.945 122.820 -0.068 0.000 1.902 360 A HA -0.138 4.729 4.320 0.911 0.000 0.217 360 A C 2.412 179.939 177.584 -0.095 0.000 1.181 360 A CA 1.920 53.879 52.037 -0.130 0.000 0.623 360 A CB -1.304 17.673 19.000 -0.039 0.000 0.818 360 A HN 0.325 nan 8.150 nan 0.000 0.443 361 V N -0.017 119.868 119.914 -0.048 0.000 2.343 361 V HA -0.275 4.392 4.120 0.911 0.000 0.247 361 V C 2.533 178.618 176.094 -0.015 0.000 1.051 361 V CA 2.349 64.635 62.300 -0.024 0.000 1.036 361 V CB -0.646 31.161 31.823 -0.027 0.000 0.654 361 V HN 0.780 nan 8.190 nan 0.000 0.451 362 E N -0.364 119.808 120.200 -0.047 0.000 2.077 362 E HA -0.243 4.654 4.350 0.911 0.000 0.193 362 E C 2.169 178.773 176.600 0.007 0.000 0.989 362 E CA 1.232 57.623 56.400 -0.016 0.000 0.800 362 E CB -0.040 29.649 29.700 -0.018 0.000 0.746 362 E HN 0.364 nan 8.360 nan 0.000 0.452 363 L N 1.272 122.407 121.223 -0.147 0.000 2.046 363 L HA -0.149 4.738 4.340 0.911 0.000 0.208 363 L C 2.335 179.215 176.870 0.018 0.000 1.077 363 L CA 1.875 56.632 54.840 -0.139 0.000 0.747 363 L CB -0.789 41.083 42.059 -0.313 0.000 0.896 363 L HN 0.218 nan 8.230 nan 0.000 0.432 364 E N -1.776 118.434 120.200 0.018 0.000 2.152 364 E HA -0.259 4.638 4.350 0.911 0.000 0.192 364 E C 2.176 178.837 176.600 0.102 0.000 0.983 364 E CA 0.727 57.159 56.400 0.054 0.000 0.818 364 E CB 0.026 29.746 29.700 0.033 0.000 0.758 364 E HN 0.573 nan 8.360 nan 0.000 0.467 365 H N -0.846 118.235 119.070 0.019 0.000 2.353 365 H HA -0.200 4.903 4.556 0.911 0.000 0.300 365 H C 1.775 177.125 175.328 0.037 0.000 1.090 365 H CA 2.216 58.277 56.048 0.021 0.000 1.327 365 H CB -0.314 29.461 29.762 0.022 0.000 1.383 365 H HN 0.286 nan 8.280 nan 0.000 0.508 366 Y N 1.040 121.354 120.300 0.022 0.000 2.145 366 Y HA -0.176 4.921 4.550 0.913 0.000 0.286 366 Y C 2.694 178.557 175.900 -0.062 0.000 1.145 366 Y CA 2.057 60.133 58.100 -0.039 0.000 1.148 366 Y CB -0.221 38.238 38.460 -0.003 0.000 0.981 366 Y HN 0.369 nan 8.280 nan 0.000 0.507 367 E N 0.191 120.484 120.200 0.156 0.000 2.058 367 E HA -0.267 4.630 4.350 0.911 0.000 0.194 367 E C 2.043 178.614 176.600 -0.048 0.000 0.997 367 E CA 1.752 58.200 56.400 0.079 0.000 0.801 367 E CB -0.055 29.702 29.700 0.096 0.000 0.746 367 E HN 0.501 nan 8.360 nan 0.000 0.450 368 K N 0.012 120.367 120.400 -0.075 0.000 2.097 368 K HA -0.086 4.781 4.320 0.911 0.000 0.205 368 K C 2.307 178.802 176.600 -0.175 0.000 1.050 368 K CA 0.850 57.076 56.287 -0.102 0.000 0.938 368 K CB -0.043 32.407 32.500 -0.083 0.000 0.718 368 K HN 0.185 nan 8.250 nan 0.000 0.442 369 L N 0.937 121.989 121.223 -0.286 0.000 2.056 369 L HA -0.152 4.735 4.340 0.911 0.000 0.207 369 L C 1.909 178.600 176.870 -0.298 0.000 1.078 369 L CA 1.085 55.733 54.840 -0.319 0.000 0.749 369 L CB -0.081 41.718 42.059 -0.434 0.000 0.901 369 L HN 0.130 nan 8.230 nan 0.000 0.433 370 E N -0.645 119.317 120.200 -0.396 0.000 2.472 370 E HA 0.098 4.995 4.350 0.911 0.000 0.196 370 E C 1.564 178.061 176.600 -0.171 0.000 1.033 370 E CA 0.748 56.938 56.400 -0.349 0.000 0.886 370 E CB 0.665 29.977 29.700 -0.646 0.000 0.944 370 E HN 0.445 nan 8.360 nan 0.000 0.492 371 G N 0.962 109.689 108.800 -0.122 0.000 2.205 371 G HA2 -0.273 4.234 3.960 0.911 0.000 0.261 371 G HA3 -0.273 4.234 3.960 0.911 0.000 0.261 371 G C 0.266 175.168 174.900 0.003 0.000 0.980 371 G CA 0.594 45.665 45.100 -0.049 0.000 0.632 371 G HN 0.314 nan 8.290 nan 0.000 0.533 372 V N 1.502 121.436 119.914 0.033 0.000 3.049 372 V HA 0.818 5.485 4.120 0.911 0.000 0.309 372 V C -2.272 173.938 176.094 0.195 0.000 1.148 372 V CA -1.505 60.858 62.300 0.105 0.000 0.990 372 V CB 2.636 34.521 31.823 0.103 0.000 1.039 372 V HN 0.098 nan 8.190 nan 0.000 0.430 373 P HA 0.292 nan 4.420 nan 0.000 0.276 373 P C -0.331 177.076 177.300 0.179 0.000 1.244 373 P CA -0.313 62.909 63.100 0.203 0.000 0.801 373 P CB 0.873 32.666 31.700 0.154 0.000 1.006 374 L N 0.995 122.226 121.223 0.014 0.000 2.483 374 L HA 0.081 4.968 4.340 0.911 0.000 0.275 374 L C 1.614 178.465 176.870 -0.031 0.000 1.220 374 L CA 0.067 54.779 54.840 -0.214 0.000 0.833 374 L CB -0.144 41.662 42.059 -0.422 0.000 1.102 374 L HN 0.518 nan 8.230 nan 0.000 0.490 375 T N -1.490 113.048 114.554 -0.027 0.000 2.802 375 T HA -0.022 4.875 4.350 0.911 0.000 0.305 375 T C 0.893 175.624 174.700 0.051 0.000 1.053 375 T CA -0.291 61.859 62.100 0.084 0.000 1.058 375 T CB 0.437 69.332 68.868 0.046 0.000 0.988 375 T HN 0.429 nan 8.240 nan 0.000 0.539 376 F N 1.564 121.505 119.950 -0.015 0.000 2.161 376 F HA 0.015 5.090 4.527 0.913 0.000 0.300 376 F C 2.597 178.342 175.800 -0.091 0.000 1.089 376 F CA 1.555 59.529 58.000 -0.044 0.000 1.282 376 F CB -1.046 37.924 39.000 -0.050 0.000 1.010 376 F HN 0.771 nan 8.300 nan 0.000 0.485 377 A N 0.026 122.790 122.820 -0.093 0.000 1.902 377 A HA -0.080 4.787 4.320 0.911 0.000 0.217 377 A C 2.521 179.914 177.584 -0.320 0.000 1.181 377 A CA 1.705 53.600 52.037 -0.237 0.000 0.623 377 A CB -1.757 17.175 19.000 -0.114 0.000 0.818 377 A HN 0.479 nan 8.150 nan 0.000 0.443 378 G N -0.413 108.244 108.800 -0.238 0.000 2.408 378 G HA2 -0.205 4.302 3.960 0.911 0.000 0.217 378 G HA3 -0.205 4.302 3.960 0.911 0.000 0.217 378 G C 1.660 176.394 174.900 -0.275 0.000 1.150 378 G CA 1.043 45.992 45.100 -0.252 0.000 0.776 378 G HN 0.586 nan 8.290 nan 0.000 0.542 379 K N -0.089 120.127 120.400 -0.306 0.000 2.057 379 K HA 0.045 4.912 4.320 0.911 0.000 0.207 379 K C 2.396 178.869 176.600 -0.212 0.000 1.049 379 K CA 0.875 57.020 56.287 -0.237 0.000 0.931 379 K CB -0.231 32.096 32.500 -0.288 0.000 0.714 379 K HN 0.310 nan 8.250 nan 0.000 0.440 380 I N 1.446 121.741 120.570 -0.458 0.000 2.179 380 I HA -0.313 4.404 4.170 0.911 0.000 0.242 380 I C 2.263 178.179 176.117 -0.335 0.000 1.088 380 I CA 1.134 62.184 61.300 -0.417 0.000 1.357 380 I CB -0.336 37.214 38.000 -0.749 0.000 1.051 380 I HN 0.210 nan 8.210 nan 0.000 0.409 381 N N 0.839 119.304 118.700 -0.391 0.000 2.120 381 N HA -0.177 5.110 4.740 0.911 0.000 0.188 381 N C 1.948 177.378 175.510 -0.133 0.000 1.024 381 N CA 1.335 54.227 53.050 -0.262 0.000 0.852 381 N CB -0.000 38.362 38.487 -0.207 0.000 1.003 381 N HN 0.073 nan 8.380 nan 0.000 0.424 382 R N -0.006 120.428 120.500 -0.110 0.000 2.081 382 R HA -0.076 4.811 4.340 0.911 0.000 0.235 382 R C 1.908 178.140 176.300 -0.114 0.000 1.131 382 R CA 0.583 56.655 56.100 -0.046 0.000 0.960 382 R CB -1.095 29.223 30.300 0.030 0.000 0.856 382 R HN 0.314 nan 8.270 nan 0.000 0.436 383 L N 0.800 121.876 121.223 -0.245 0.000 2.056 383 L HA -0.007 4.880 4.340 0.911 0.000 0.207 383 L C 2.194 178.726 176.870 -0.563 0.000 1.078 383 L CA 1.877 56.287 54.840 -0.716 0.000 0.749 383 L CB -0.850 40.522 42.059 -1.146 0.000 0.901 383 L HN 0.118 nan 8.230 nan 0.000 0.433 384 A N -0.299 122.416 122.820 -0.175 0.000 1.902 384 A HA -0.194 4.673 4.320 0.911 0.000 0.217 384 A C 2.292 179.860 177.584 -0.026 0.000 1.181 384 A CA 2.135 54.226 52.037 0.089 0.000 0.623 384 A CB -0.855 18.347 19.000 0.336 0.000 0.818 384 A HN 0.489 nan 8.150 nan 0.000 0.443 385 I N -1.056 119.479 120.570 -0.058 0.000 2.315 385 I HA -0.270 4.447 4.170 0.911 0.000 0.248 385 I C 2.704 178.755 176.117 -0.110 0.000 1.117 385 I CA 1.635 62.906 61.300 -0.048 0.000 1.404 385 I CB -0.197 37.783 38.000 -0.033 0.000 1.071 385 I HN 0.458 nan 8.210 nan 0.000 0.419 386 M N 0.279 119.745 119.600 -0.222 0.000 2.086 386 M HA -0.205 4.822 4.480 0.911 0.000 0.261 386 M C 2.318 178.380 176.300 -0.396 0.000 1.067 386 M CA 1.814 56.922 55.300 -0.320 0.000 1.116 386 M CB 0.017 32.320 32.600 -0.495 0.000 1.348 386 M HN 0.036 nan 8.290 nan 0.000 0.407 387 V N 0.419 120.039 119.914 -0.490 0.000 2.295 387 V HA -0.282 4.385 4.120 0.911 0.000 0.246 387 V C 2.431 178.509 176.094 -0.026 0.000 1.049 387 V CA 2.158 64.284 62.300 -0.291 0.000 1.024 387 V CB -0.926 30.767 31.823 -0.215 0.000 0.648 387 V HN 0.511 nan 8.190 nan 0.000 0.447 388 R N 1.452 121.940 120.500 -0.020 0.000 2.105 388 R HA -0.126 4.760 4.340 0.911 0.000 0.239 388 R C 2.151 178.471 176.300 0.034 0.000 1.135 388 R CA 1.924 58.041 56.100 0.028 0.000 0.967 388 R CB -1.355 28.965 30.300 0.033 0.000 0.861 388 R HN 0.467 nan 8.270 nan 0.000 0.442 389 G N -0.779 108.033 108.800 0.020 0.000 2.498 389 G HA2 -0.272 4.235 3.960 0.911 0.000 0.219 389 G HA3 -0.272 4.235 3.960 0.911 0.000 0.219 389 G C 1.266 176.212 174.900 0.076 0.000 1.119 389 G CA 0.791 45.914 45.100 0.039 0.000 0.766 389 G HN 0.459 nan 8.290 nan 0.000 0.552 390 N N -0.438 118.337 118.700 0.125 0.000 2.280 390 N HA 0.091 5.378 4.740 0.911 0.000 0.192 390 N C 1.797 177.365 175.510 0.097 0.000 1.109 390 N CA -0.237 52.904 53.050 0.151 0.000 0.855 390 N CB -0.012 38.665 38.487 0.317 0.000 0.974 390 N HN 0.141 nan 8.380 nan 0.000 0.482 391 L N 0.627 121.896 121.223 0.077 0.000 2.013 391 L HA -0.096 4.791 4.340 0.911 0.000 0.212 391 L C 2.018 178.912 176.870 0.039 0.000 1.073 391 L CA 2.033 56.907 54.840 0.056 0.000 0.753 391 L CB -1.116 40.971 42.059 0.046 0.000 0.890 391 L HN 0.206 nan 8.230 nan 0.000 0.432 392 A N -0.547 122.293 122.820 0.033 0.000 1.851 392 A HA -0.160 4.707 4.320 0.911 0.000 0.216 392 A C 2.468 180.062 177.584 0.018 0.000 1.195 392 A CA 2.324 54.375 52.037 0.022 0.000 0.622 392 A CB -1.413 17.599 19.000 0.019 0.000 0.831 392 A HN 0.594 nan 8.150 nan 0.000 0.444 393 A N -0.338 122.493 122.820 0.018 0.000 1.940 393 A HA 0.086 4.953 4.320 0.911 0.000 0.219 393 A C 2.487 180.072 177.584 0.002 0.000 1.176 393 A CA 2.379 54.419 52.037 0.005 0.000 0.631 393 A CB -1.015 17.985 19.000 -0.001 0.000 0.814 393 A HN 1.145 nan 8.150 nan 0.000 0.446 394 A N -0.628 122.201 122.820 0.015 0.000 1.898 394 A HA -0.085 4.782 4.320 0.911 0.000 0.216 394 A C 2.161 179.752 177.584 0.012 0.000 1.181 394 A CA 1.675 53.721 52.037 0.014 0.000 0.620 394 A CB -0.519 18.504 19.000 0.038 0.000 0.819 394 A HN 0.518 nan 8.150 nan 0.000 0.442 395 M N -0.738 118.871 119.600 0.015 0.000 2.632 395 M HA -0.110 4.917 4.480 0.911 0.000 0.256 395 M C 1.194 177.498 176.300 0.006 0.000 1.080 395 M CA 0.917 56.224 55.300 0.012 0.000 1.084 395 M CB -0.076 32.532 32.600 0.013 0.000 1.439 395 M HN 0.441 nan 8.290 nan 0.000 0.509 396 Q N -0.550 119.252 119.800 0.003 0.000 2.189 396 Q HA 0.224 5.111 4.340 0.911 0.000 0.221 396 Q C 0.827 176.824 176.000 -0.005 0.000 0.848 396 Q CA 0.100 55.903 55.803 -0.001 0.000 1.007 396 Q CB 0.822 29.559 28.738 -0.002 0.000 1.116 396 Q HN 0.633 nan 8.270 nan 0.000 0.481 397 G N 0.546 109.343 108.800 -0.005 0.000 2.157 397 G HA2 -0.229 4.278 3.960 0.911 0.000 0.248 397 G HA3 -0.229 4.278 3.960 0.911 0.000 0.248 397 G C 0.237 175.125 174.900 -0.020 0.000 0.979 397 G CA -0.204 44.890 45.100 -0.010 0.000 0.650 397 G HN 0.318 nan 8.290 nan 0.000 0.529 398 L N 0.461 121.668 121.223 -0.026 0.000 2.741 398 L HA 0.524 5.411 4.340 0.911 0.000 0.237 398 L C 1.160 177.993 176.870 -0.062 0.000 1.178 398 L CA -0.500 54.309 54.840 -0.051 0.000 0.973 398 L CB 0.160 42.185 42.059 -0.057 0.000 1.255 398 L HN 0.460 nan 8.230 nan 0.000 0.498 399 L N 1.268 122.474 121.223 -0.029 0.000 2.540 399 L HA 0.438 5.325 4.340 0.911 0.000 0.276 399 L C 0.161 177.015 176.870 -0.026 0.000 1.212 399 L CA 0.396 55.231 54.840 -0.008 0.000 0.893 399 L CB 0.284 42.352 42.059 0.016 0.000 1.138 399 L HN 0.199 nan 8.230 nan 0.000 0.491 400 A N 6.425 129.243 122.820 -0.003 0.000 2.422 400 A HA 0.762 5.629 4.320 0.911 0.000 0.302 400 A C -1.385 176.295 177.584 0.161 0.000 1.041 400 A CA -0.607 51.431 52.037 0.002 0.000 0.708 400 A CB 1.168 20.024 19.000 -0.240 0.000 1.257 400 A HN 0.699 nan 8.150 nan 0.000 0.414 401 L N 3.881 125.188 121.223 0.141 0.000 2.372 401 L HA 0.506 5.393 4.340 0.911 0.000 0.274 401 L C -2.448 174.509 176.870 0.143 0.000 0.988 401 L CA -1.788 53.146 54.840 0.157 0.000 0.833 401 L CB 2.854 44.992 42.059 0.132 0.000 1.236 401 L HN 0.547 nan 8.230 nan 0.000 0.410 402 P HA 0.368 nan 4.420 nan 0.000 0.285 402 P C -1.407 175.992 177.300 0.165 0.000 1.269 402 P CA -0.684 62.440 63.100 0.040 0.000 0.844 402 P CB 2.614 34.178 31.700 -0.225 0.000 1.094 403 L N 2.327 123.654 121.223 0.174 0.000 2.381 403 L HA 0.543 5.430 4.340 0.911 0.000 0.274 403 L C -1.368 175.642 176.870 0.233 0.000 0.988 403 L CA -0.927 54.060 54.840 0.246 0.000 0.824 403 L CB 1.434 43.606 42.059 0.188 0.000 1.263 403 L HN 0.181 nan 8.230 nan 0.000 0.410 404 L N 5.032 126.448 121.223 0.322 0.000 2.322 404 L HA 0.951 5.838 4.340 0.911 0.000 0.281 404 L C -0.663 176.392 176.870 0.308 0.000 1.014 404 L CA -0.038 54.984 54.840 0.304 0.000 0.815 404 L CB 1.520 43.803 42.059 0.372 0.000 1.247 404 L HN 0.800 nan 8.230 nan 0.000 0.421 405 A N 3.013 126.008 122.820 0.292 0.000 2.386 405 A HA 0.985 5.852 4.320 0.911 0.000 0.311 405 A C -0.402 177.361 177.584 0.299 0.000 1.068 405 A CA 0.105 52.298 52.037 0.259 0.000 0.743 405 A CB 1.548 20.668 19.000 0.201 0.000 1.258 405 A HN 1.035 nan 8.150 nan 0.000 0.429 406 G N -0.858 108.070 108.800 0.214 0.000 2.608 406 G HA2 0.520 5.027 3.960 0.911 0.000 0.291 406 G HA3 0.520 5.027 3.960 0.911 0.000 0.291 406 G C -2.193 172.707 174.900 0.000 0.000 1.425 406 G CA -0.412 44.806 45.100 0.196 0.000 0.787 406 G HN 1.082 nan 8.290 nan 0.000 0.484 407 Y N 0.929 121.192 120.300 -0.061 0.000 2.331 407 Y HA 0.543 5.636 4.550 0.905 0.000 0.334 407 Y C -0.975 174.769 175.900 -0.260 0.000 0.960 407 Y CA -0.907 57.115 58.100 -0.131 0.000 1.130 407 Y CB 2.174 40.672 38.460 0.063 0.000 1.164 407 Y HN 0.453 nan 8.280 nan 0.000 0.458 408 D N 6.816 126.794 120.400 -0.703 0.000 2.380 408 D HA 0.095 5.282 4.640 0.911 0.000 0.230 408 D C 1.297 177.266 176.300 -0.551 0.000 1.154 408 D CA -0.163 53.508 54.000 -0.550 0.000 0.859 408 D CB 0.517 41.011 40.800 -0.511 0.000 1.045 408 D HN 0.733 nan 8.370 nan 0.000 0.495 409 I N 1.554 121.811 120.570 -0.522 0.000 2.454 409 I HA -0.175 4.542 4.170 0.911 0.000 0.254 409 I C 0.820 176.715 176.117 -0.369 0.000 1.156 409 I CA 0.937 61.954 61.300 -0.472 0.000 1.433 409 I CB -0.273 37.318 38.000 -0.682 0.000 1.082 409 I HN 0.282 nan 8.210 nan 0.000 0.432 410 H N 1.876 120.862 119.070 -0.141 0.000 2.539 410 H HA 0.466 5.570 4.556 0.913 0.000 0.267 410 H C 1.168 176.431 175.328 -0.108 0.000 0.982 410 H CA 0.092 56.083 56.048 -0.094 0.000 1.146 410 H CB -0.364 29.363 29.762 -0.058 0.000 1.382 410 H HN 0.430 nan 8.280 nan 0.000 0.577 411 A N 1.223 123.979 122.820 -0.108 0.000 2.445 411 A HA 0.179 5.046 4.320 0.911 0.000 0.242 411 A C 1.606 179.140 177.584 -0.084 0.000 1.075 411 A CA 0.329 52.290 52.037 -0.126 0.000 0.777 411 A CB 0.441 19.292 19.000 -0.248 0.000 1.013 411 A HN 0.424 nan 8.150 nan 0.000 0.493 412 S N 1.156 116.821 115.700 -0.058 0.000 2.343 412 S HA -0.140 4.877 4.470 0.911 0.000 0.219 412 S C 0.649 175.222 174.600 -0.045 0.000 1.033 412 S CA 1.384 59.561 58.200 -0.038 0.000 1.014 412 S CB -0.454 62.729 63.200 -0.028 0.000 0.915 412 S HN 0.843 nan 8.310 nan 0.000 0.435 413 D N 2.728 123.091 120.400 -0.061 0.000 2.396 413 D HA 0.414 5.600 4.640 0.911 0.000 0.225 413 D C -2.020 174.231 176.300 -0.081 0.000 1.121 413 D CA -2.661 51.307 54.000 -0.053 0.000 0.853 413 D CB 1.459 42.234 40.800 -0.042 0.000 1.043 413 D HN -0.068 nan 8.370 nan 0.000 0.500 414 P HA -0.184 nan 4.420 nan 0.000 0.216 414 P C 1.247 178.555 177.300 0.014 0.000 1.150 414 P CA 0.981 64.079 63.100 -0.005 0.000 0.843 414 P CB 0.263 32.007 31.700 0.073 0.000 0.787 415 Q N -0.658 119.146 119.800 0.006 0.000 2.226 415 Q HA -0.077 4.810 4.340 0.911 0.000 0.204 415 Q C 1.717 177.694 176.000 -0.039 0.000 0.975 415 Q CA 1.821 57.629 55.803 0.009 0.000 0.866 415 Q CB -0.614 28.133 28.738 0.013 0.000 0.915 415 Q HN 0.370 nan 8.270 nan 0.000 0.440 416 S N -1.867 113.785 115.700 -0.080 0.000 2.593 416 S HA 0.390 5.407 4.470 0.911 0.000 0.236 416 S C 1.443 175.917 174.600 -0.211 0.000 0.991 416 S CA 0.219 58.353 58.200 -0.111 0.000 0.963 416 S CB 0.621 63.776 63.200 -0.074 0.000 0.865 416 S HN 0.219 nan 8.310 nan 0.000 0.488 417 A N 1.401 124.017 122.820 -0.340 0.000 2.216 417 A HA 0.414 5.281 4.320 0.911 0.000 0.214 417 A C 1.376 178.571 177.584 -0.647 0.000 1.160 417 A CA 0.488 52.156 52.037 -0.615 0.000 0.725 417 A CB -1.148 17.200 19.000 -1.088 0.000 0.784 417 A HN 0.700 nan 8.150 nan 0.000 0.472 418 G N -0.019 108.553 108.800 -0.380 0.000 2.432 418 G HA2 0.434 4.941 3.960 0.911 0.000 0.239 418 G HA3 0.434 4.941 3.960 0.911 0.000 0.239 418 G C -0.076 174.676 174.900 -0.246 0.000 1.291 418 G CA -0.399 44.560 45.100 -0.236 0.000 0.863 418 G HN 0.272 nan 8.290 nan 0.000 0.560 419 R N 1.285 121.640 120.500 -0.242 0.000 2.628 419 R HA 0.473 5.359 4.340 0.911 0.000 0.288 419 R C -0.947 175.356 176.300 0.006 0.000 0.980 419 R CA -0.738 55.233 56.100 -0.216 0.000 0.891 419 R CB 2.220 32.129 30.300 -0.653 0.000 1.188 419 R HN 0.474 nan 8.270 nan 0.000 0.450 420 I N 2.372 122.982 120.570 0.067 0.000 2.478 420 I HA 0.385 5.102 4.170 0.911 0.000 0.287 420 I C -0.634 175.565 176.117 0.138 0.000 1.042 420 I CA -1.013 60.361 61.300 0.123 0.000 1.067 420 I CB 2.371 40.417 38.000 0.077 0.000 1.233 420 I HN 0.093 nan 8.210 nan 0.000 0.431 421 V N 4.730 124.755 119.914 0.185 0.000 2.531 421 V HA 0.482 5.149 4.120 0.911 0.000 0.301 421 V C 0.018 176.129 176.094 0.028 0.000 1.034 421 V CA -0.569 61.781 62.300 0.083 0.000 0.865 421 V CB 1.894 33.759 31.823 0.071 0.000 0.995 421 V HN 0.843 nan 8.190 nan 0.000 0.424 422 S N 3.710 119.346 115.700 -0.107 0.000 2.681 422 S HA 0.898 5.915 4.470 0.911 0.000 0.299 422 S C -1.007 173.414 174.600 -0.298 0.000 1.113 422 S CA -0.604 57.582 58.200 -0.022 0.000 1.013 422 S CB 1.684 64.898 63.200 0.023 0.000 1.076 422 S HN 0.365 nan 8.310 nan 0.000 0.534 423 F N 0.328 120.319 119.950 0.068 0.000 2.588 423 F HA 0.494 5.566 4.527 0.909 0.000 0.310 423 F C -0.223 175.602 175.800 0.042 0.000 1.082 423 F CA -0.831 57.208 58.000 0.066 0.000 0.929 423 F CB 1.925 40.945 39.000 0.033 0.000 1.254 423 F HN 0.765 nan 8.300 nan 0.000 0.455 424 D N 0.656 121.172 120.400 0.194 0.000 2.442 424 D HA 0.536 5.723 4.640 0.911 0.000 0.254 424 D C 0.714 177.093 176.300 0.131 0.000 1.069 424 D CA -0.645 53.426 54.000 0.119 0.000 1.017 424 D CB 1.021 41.850 40.800 0.048 0.000 1.172 424 D HN 0.530 nan 8.370 nan 0.000 0.561 425 A N -0.189 122.687 122.820 0.094 0.000 2.076 425 A HA 0.097 4.964 4.320 0.911 0.000 0.220 425 A C 1.936 179.568 177.584 0.081 0.000 1.160 425 A CA 1.796 53.887 52.037 0.090 0.000 0.653 425 A CB -1.121 17.918 19.000 0.066 0.000 0.801 425 A HN 0.688 nan 8.150 nan 0.000 0.455 426 A N -2.133 120.727 122.820 0.067 0.000 2.275 426 A HA 0.447 5.314 4.320 0.911 0.000 0.212 426 A C 1.631 179.260 177.584 0.075 0.000 1.201 426 A CA 1.062 53.133 52.037 0.056 0.000 0.843 426 A CB -0.694 18.326 19.000 0.032 0.000 0.873 426 A HN 1.807 nan 8.150 nan 0.000 0.492 427 G N -1.691 107.179 108.800 0.117 0.000 2.159 427 G HA2 -0.031 4.476 3.960 0.911 0.000 0.227 427 G HA3 -0.031 4.476 3.960 0.911 0.000 0.227 427 G C 0.651 175.693 174.900 0.235 0.000 0.986 427 G CA 0.056 45.263 45.100 0.179 0.000 0.651 427 G HN 1.371 nan 8.290 nan 0.000 0.523 428 G N 0.457 109.325 108.800 0.113 0.000 2.406 428 G HA2 0.499 5.006 3.960 0.911 0.000 0.251 428 G HA3 0.499 5.006 3.960 0.911 0.000 0.251 428 G C 0.475 175.352 174.900 -0.040 0.000 1.271 428 G CA 0.201 45.278 45.100 -0.039 0.000 0.859 428 G HN 0.970 nan 8.290 nan 0.000 0.540 429 W N 1.141 122.318 121.300 -0.205 0.000 2.882 429 W HA 0.659 5.863 4.660 0.907 0.000 0.345 429 W C -1.074 175.243 176.519 -0.336 0.000 1.125 429 W CA -1.371 55.674 57.345 -0.500 0.000 1.167 429 W CB 1.294 30.326 29.460 -0.714 0.000 1.431 429 W HN 0.245 nan 8.180 nan 0.000 0.543 430 N N 1.894 120.509 118.700 -0.142 0.000 2.397 430 N HA 0.345 5.631 4.740 0.911 0.000 0.291 430 N C -1.176 174.357 175.510 0.037 0.000 1.065 430 N CA -0.627 52.364 53.050 -0.099 0.000 0.884 430 N CB 2.661 41.055 38.487 -0.155 0.000 1.551 430 N HN 0.374 nan 8.380 nan 0.000 0.487 431 I N 1.955 122.611 120.570 0.144 0.000 2.421 431 I HA 0.003 4.720 4.170 0.911 0.000 0.291 431 I C 0.685 176.818 176.117 0.027 0.000 1.089 431 I CA -0.173 61.201 61.300 0.124 0.000 1.354 431 I CB 0.377 38.486 38.000 0.181 0.000 1.413 431 I HN 0.123 nan 8.210 nan 0.000 0.513 432 E N 6.738 126.938 120.200 0.001 0.000 2.415 432 E HA 0.005 4.901 4.350 0.911 0.000 0.263 432 E C 0.471 177.032 176.600 -0.065 0.000 0.995 432 E CA 0.309 56.676 56.400 -0.055 0.000 0.915 432 E CB 0.777 30.436 29.700 -0.068 0.000 0.951 432 E HN 0.443 nan 8.360 nan 0.000 0.449 433 E N 1.767 121.910 120.200 -0.095 0.000 2.539 433 E HA 0.026 4.923 4.350 0.911 0.000 0.215 433 E C 0.254 176.782 176.600 -0.119 0.000 0.965 433 E CA 0.095 56.445 56.400 -0.083 0.000 1.019 433 E CB 0.495 30.161 29.700 -0.058 0.000 1.059 433 E HN 0.493 nan 8.360 nan 0.000 0.496 434 E N 0.216 120.287 120.200 -0.214 0.000 2.437 434 E HA 0.138 5.035 4.350 0.911 0.000 0.189 434 E C 0.854 177.202 176.600 -0.421 0.000 1.054 434 E CA 0.313 56.540 56.400 -0.289 0.000 0.874 434 E CB 0.436 29.913 29.700 -0.371 0.000 1.011 434 E HN 0.328 nan 8.360 nan 0.000 0.474 435 G N 0.958 109.568 108.800 -0.317 0.000 2.254 435 G HA2 -0.281 4.226 3.960 0.911 0.000 0.225 435 G HA3 -0.281 4.226 3.960 0.911 0.000 0.225 435 G C -0.137 174.597 174.900 -0.277 0.000 1.003 435 G CA 0.361 45.284 45.100 -0.295 0.000 0.622 435 G HN 0.324 nan 8.290 nan 0.000 0.507 436 Y N -1.691 118.431 120.300 -0.297 0.000 2.656 436 Y HA 0.870 5.994 4.550 0.956 0.000 0.334 436 Y C -0.725 175.123 175.900 -0.087 0.000 1.179 436 Y CA -1.142 56.855 58.100 -0.172 0.000 1.050 436 Y CB 0.984 39.304 38.460 -0.233 0.000 1.308 436 Y HN 0.480 nan 8.280 nan 0.000 0.456 437 Q N 1.366 121.276 119.800 0.184 0.000 2.575 437 Q HA 0.884 5.771 4.340 0.911 0.000 0.290 437 Q C -2.064 174.033 176.000 0.162 0.000 0.963 437 Q CA -0.132 55.745 55.803 0.123 0.000 0.783 437 Q CB 2.529 31.294 28.738 0.045 0.000 1.467 437 Q HN 1.436 nan 8.270 nan 0.000 0.402 438 A N 0.496 123.392 122.820 0.128 0.000 2.594 438 A HA 0.842 5.709 4.320 0.911 0.000 0.295 438 A C -1.415 176.227 177.584 0.095 0.000 1.071 438 A CA 0.008 52.115 52.037 0.117 0.000 0.685 438 A CB 1.181 20.250 19.000 0.116 0.000 1.285 438 A HN 1.280 nan 8.150 nan 0.000 0.405 439 V N -1.486 118.486 119.914 0.096 0.000 3.078 439 V HA 1.038 5.705 4.120 0.911 0.000 0.311 439 V C 0.294 176.435 176.094 0.079 0.000 1.138 439 V CA -0.084 62.268 62.300 0.086 0.000 1.007 439 V CB 0.922 32.807 31.823 0.104 0.000 1.045 439 V HN 2.930 nan 8.190 nan 0.000 0.432 440 G N 1.851 110.691 108.800 0.067 0.000 2.541 440 G HA2 0.123 4.630 3.960 0.911 0.000 0.686 440 G HA3 0.123 4.630 3.960 0.911 0.000 0.686 440 G C 0.461 175.395 174.900 0.056 0.000 1.286 440 G CA 0.314 45.452 45.100 0.062 0.000 0.894 440 G HN 2.268 nan 8.290 nan 0.000 0.575 441 S N -1.212 114.524 115.700 0.060 0.000 2.465 441 S HA 0.141 5.158 4.470 0.911 0.000 0.241 441 S C 2.019 176.687 174.600 0.114 0.000 1.000 441 S CA 1.928 60.170 58.200 0.069 0.000 0.964 441 S CB 0.065 63.308 63.200 0.072 0.000 0.763 441 S HN 2.135 nan 8.310 nan 0.000 0.512 442 G N 1.058 109.940 108.800 0.136 0.000 3.393 442 G HA2 0.244 4.751 3.960 0.911 0.000 0.255 442 G HA3 0.244 4.751 3.960 0.911 0.000 0.255 442 G C 1.225 176.225 174.900 0.167 0.000 1.097 442 G CA 0.308 45.558 45.100 0.250 0.000 0.780 442 G HN 0.620 nan 8.290 nan 0.000 0.540 443 S N 0.556 116.300 115.700 0.073 0.000 2.383 443 S HA -0.099 4.918 4.470 0.911 0.000 0.229 443 S C 2.153 176.752 174.600 -0.001 0.000 1.030 443 S CA 0.749 58.979 58.200 0.050 0.000 1.002 443 S CB -0.221 63.005 63.200 0.043 0.000 0.829 443 S HN 0.076 nan 8.310 nan 0.000 0.467 444 L N 0.445 121.588 121.223 -0.132 0.000 2.093 444 L HA 0.213 5.100 4.340 0.911 0.000 0.208 444 L C 2.256 179.005 176.870 -0.202 0.000 1.085 444 L CA 1.213 55.920 54.840 -0.221 0.000 0.755 444 L CB -1.533 40.297 42.059 -0.381 0.000 0.904 444 L HN 0.270 nan 8.230 nan 0.000 0.435 445 F N -0.418 119.548 119.950 0.028 0.000 2.146 445 F HA -0.095 4.975 4.527 0.904 0.000 0.298 445 F C 2.474 178.287 175.800 0.022 0.000 1.096 445 F CA 0.946 58.959 58.000 0.022 0.000 1.275 445 F CB -1.310 37.698 39.000 0.013 0.000 1.008 445 F HN 0.050 nan 8.300 nan 0.000 0.480 446 A N 0.182 123.123 122.820 0.202 0.000 1.877 446 A HA -0.203 4.663 4.320 0.911 0.000 0.216 446 A C 2.254 179.868 177.584 0.051 0.000 1.186 446 A CA 1.714 53.822 52.037 0.118 0.000 0.620 446 A CB -0.667 18.398 19.000 0.108 0.000 0.822 446 A HN 0.319 nan 8.150 nan 0.000 0.443 447 K N -0.186 120.253 120.400 0.066 0.000 2.097 447 K HA -0.050 4.817 4.320 0.911 0.000 0.205 447 K C 2.227 178.851 176.600 0.040 0.000 1.050 447 K CA 1.391 57.730 56.287 0.086 0.000 0.938 447 K CB -0.139 32.469 32.500 0.179 0.000 0.718 447 K HN 0.422 nan 8.250 nan 0.000 0.442 448 S N 0.307 116.038 115.700 0.051 0.000 2.428 448 S HA -0.095 4.922 4.470 0.911 0.000 0.230 448 S C 1.939 176.559 174.600 0.034 0.000 1.014 448 S CA 1.037 59.270 58.200 0.054 0.000 0.957 448 S CB -0.004 63.237 63.200 0.069 0.000 0.784 448 S HN 0.293 nan 8.310 nan 0.000 0.499 449 S N 1.418 117.135 115.700 0.029 0.000 2.362 449 S HA 0.064 5.081 4.470 0.911 0.000 0.221 449 S C 1.903 176.464 174.600 -0.065 0.000 1.032 449 S CA 0.787 58.996 58.200 0.016 0.000 0.973 449 S CB -0.289 62.943 63.200 0.052 0.000 0.849 449 S HN 0.423 nan 8.310 nan 0.000 0.465 450 M N 1.101 120.585 119.600 -0.192 0.000 2.213 450 M HA -0.083 4.944 4.480 0.911 0.000 0.263 450 M C 2.309 178.350 176.300 -0.431 0.000 1.062 450 M CA 1.387 56.437 55.300 -0.416 0.000 1.105 450 M CB -0.353 31.738 32.600 -0.848 0.000 1.385 450 M HN 0.323 nan 8.290 nan 0.000 0.417 451 K N 0.589 120.821 120.400 -0.281 0.000 2.103 451 K HA -0.179 4.688 4.320 0.911 0.000 0.207 451 K C 1.750 178.386 176.600 0.060 0.000 1.048 451 K CA 1.236 57.534 56.287 0.019 0.000 0.930 451 K CB 0.170 32.743 32.500 0.121 0.000 0.716 451 K HN 0.129 nan 8.250 nan 0.000 0.444 452 K N 0.206 120.621 120.400 0.025 0.000 2.314 452 K HA 0.039 4.906 4.320 0.911 0.000 0.198 452 K C 1.828 178.453 176.600 0.042 0.000 1.045 452 K CA 0.594 56.906 56.287 0.043 0.000 0.988 452 K CB 0.324 32.846 32.500 0.035 0.000 0.783 452 K HN 0.260 nan 8.250 nan 0.000 0.484 453 L N -0.918 120.322 121.223 0.028 0.000 2.556 453 L HA 0.082 4.969 4.340 0.911 0.000 0.226 453 L C 1.959 178.872 176.870 0.072 0.000 1.089 453 L CA -0.009 54.851 54.840 0.033 0.000 0.864 453 L CB -0.233 41.834 42.059 0.013 0.000 1.067 453 L HN -0.037 nan 8.230 nan 0.000 0.477 454 Y N 1.880 122.153 120.300 -0.046 0.000 2.241 454 Y HA -0.311 4.255 4.550 0.025 0.000 0.286 454 Y C 2.813 178.743 175.900 0.049 0.000 1.166 454 Y CA 1.382 59.487 58.100 0.009 0.000 1.203 454 Y CB -0.231 38.276 38.460 0.078 0.000 0.977 454 Y HN 0.283 nan 8.280 nan 0.000 0.529 455 S N -0.844 114.859 115.700 0.005 0.000 2.507 455 S HA -0.202 4.814 4.470 0.911 0.000 0.235 455 S C 1.488 176.025 174.600 -0.104 0.000 0.988 455 S CA 1.160 59.318 58.200 -0.071 0.000 0.944 455 S CB -0.481 62.724 63.200 0.008 0.000 0.762 455 S HN 0.680 nan 8.310 nan 0.000 0.526 456 Q N 0.623 120.372 119.800 -0.085 0.000 2.444 456 Q HA 0.221 5.108 4.340 0.911 0.000 0.206 456 Q C -0.395 175.544 176.000 -0.100 0.000 0.948 456 Q CA 0.058 55.818 55.803 -0.071 0.000 0.946 456 Q CB 0.198 28.913 28.738 -0.040 0.000 1.027 456 Q HN 0.405 nan 8.270 nan 0.000 0.513 457 V N 2.077 121.880 119.914 -0.185 0.000 2.405 457 V HA 0.025 4.692 4.120 0.911 0.000 0.264 457 V C 1.070 177.092 176.094 -0.120 0.000 1.048 457 V CA 0.699 62.903 62.300 -0.160 0.000 0.966 457 V CB 0.768 32.457 31.823 -0.223 0.000 1.015 457 V HN 0.360 nan 8.190 nan 0.000 0.477 458 T N -0.622 113.899 114.554 -0.055 0.000 2.975 458 T HA 0.269 5.165 4.350 0.911 0.000 0.261 458 T C 0.137 174.855 174.700 0.030 0.000 0.984 458 T CA 0.294 62.383 62.100 -0.018 0.000 0.911 458 T CB 0.345 69.196 68.868 -0.027 0.000 1.127 458 T HN 0.689 nan 8.240 nan 0.000 0.514 459 D N -0.741 119.657 120.400 -0.003 0.000 2.851 459 D HA 0.412 5.599 4.640 0.911 0.000 0.339 459 D C 1.346 177.377 176.300 -0.448 0.000 1.347 459 D CA -0.199 53.775 54.000 -0.044 0.000 0.888 459 D CB 0.310 41.075 40.800 -0.059 0.000 1.431 459 D HN -0.030 nan 8.370 nan 0.000 0.509 460 G N -0.659 107.676 108.800 -0.776 0.000 2.418 460 G HA2 -0.237 4.270 3.960 0.911 0.000 0.217 460 G HA3 -0.237 4.270 3.960 0.911 0.000 0.217 460 G C 1.028 175.590 174.900 -0.564 0.000 1.158 460 G CA 1.360 45.718 45.100 -1.237 0.000 0.771 460 G HN 0.587 nan 8.290 nan 0.000 0.545 461 D N 0.256 120.470 120.400 -0.310 0.000 2.162 461 D HA -0.089 5.098 4.640 0.911 0.000 0.203 461 D C 2.796 179.011 176.300 -0.143 0.000 0.967 461 D CA 1.409 55.299 54.000 -0.183 0.000 0.840 461 D CB 0.005 40.730 40.800 -0.125 0.000 0.972 461 D HN 0.360 nan 8.370 nan 0.000 0.482 462 S N -1.216 114.399 115.700 -0.141 0.000 2.428 462 S HA 0.020 5.037 4.470 0.911 0.000 0.230 462 S C 2.185 176.744 174.600 -0.069 0.000 1.014 462 S CA 0.798 58.944 58.200 -0.090 0.000 0.957 462 S CB -0.447 62.707 63.200 -0.076 0.000 0.784 462 S HN 0.254 nan 8.310 nan 0.000 0.499 463 G N 1.729 110.467 108.800 -0.104 0.000 2.403 463 G HA2 -0.015 4.492 3.960 0.911 0.000 0.216 463 G HA3 -0.015 4.492 3.960 0.911 0.000 0.216 463 G C 1.330 176.238 174.900 0.014 0.000 1.154 463 G CA 0.773 45.872 45.100 -0.003 0.000 0.784 463 G HN 0.456 nan 8.290 nan 0.000 0.538 464 L N 0.783 121.972 121.223 -0.056 0.000 2.056 464 L HA 0.137 5.024 4.340 0.911 0.000 0.207 464 L C 2.669 179.534 176.870 -0.008 0.000 1.078 464 L CA 2.050 56.877 54.840 -0.022 0.000 0.749 464 L CB -0.605 41.419 42.059 -0.058 0.000 0.901 464 L HN 0.250 nan 8.230 nan 0.000 0.433 465 R N -1.051 119.431 120.500 -0.029 0.000 2.081 465 R HA -0.124 4.763 4.340 0.911 0.000 0.235 465 R C 2.017 178.317 176.300 -0.000 0.000 1.131 465 R CA 1.892 57.977 56.100 -0.024 0.000 0.960 465 R CB -0.322 29.953 30.300 -0.041 0.000 0.856 465 R HN 0.345 nan 8.270 nan 0.000 0.436 466 V N 1.059 120.982 119.914 0.014 0.000 2.358 466 V HA -0.183 4.484 4.120 0.911 0.000 0.246 466 V C 2.486 178.609 176.094 0.049 0.000 1.047 466 V CA 1.809 64.130 62.300 0.033 0.000 1.035 466 V CB -0.611 31.248 31.823 0.060 0.000 0.658 466 V HN 0.562 nan 8.190 nan 0.000 0.452 467 A N -0.213 122.646 122.820 0.065 0.000 1.902 467 A HA -0.158 4.709 4.320 0.911 0.000 0.217 467 A C 2.374 180.004 177.584 0.077 0.000 1.181 467 A CA 2.082 54.165 52.037 0.078 0.000 0.623 467 A CB -0.634 18.422 19.000 0.093 0.000 0.818 467 A HN 0.343 nan 8.150 nan 0.000 0.443 468 V N -0.175 119.780 119.914 0.067 0.000 2.427 468 V HA -0.227 4.440 4.120 0.911 0.000 0.248 468 V C 2.468 178.628 176.094 0.110 0.000 1.051 468 V CA 2.210 64.561 62.300 0.086 0.000 1.048 468 V CB -0.616 31.243 31.823 0.060 0.000 0.666 468 V HN 0.778 nan 8.190 nan 0.000 0.456 469 E N 0.233 120.476 120.200 0.073 0.000 2.150 469 E HA -0.166 4.731 4.350 0.911 0.000 0.193 469 E C 2.214 178.894 176.600 0.132 0.000 0.985 469 E CA 1.127 57.577 56.400 0.084 0.000 0.814 469 E CB -0.187 29.526 29.700 0.022 0.000 0.752 469 E HN 0.571 nan 8.360 nan 0.000 0.466 470 A N 0.872 123.747 122.820 0.092 0.000 1.898 470 A HA -0.133 4.734 4.320 0.911 0.000 0.216 470 A C 2.148 179.800 177.584 0.113 0.000 1.181 470 A CA 0.985 53.072 52.037 0.084 0.000 0.620 470 A CB -0.596 18.430 19.000 0.044 0.000 0.819 470 A HN 0.306 nan 8.150 nan 0.000 0.442 471 L N -2.205 119.089 121.223 0.119 0.000 2.083 471 L HA -0.191 4.696 4.340 0.911 0.000 0.209 471 L C 2.568 179.504 176.870 0.110 0.000 1.083 471 L CA 1.674 56.580 54.840 0.110 0.000 0.752 471 L CB -0.579 41.544 42.059 0.108 0.000 0.899 471 L HN 0.604 nan 8.230 nan 0.000 0.433 472 Y N 0.920 121.242 120.300 0.036 0.000 2.181 472 Y HA -0.277 4.817 4.550 0.906 0.000 0.288 472 Y C 2.353 178.257 175.900 0.006 0.000 1.146 472 Y CA 1.691 59.805 58.100 0.024 0.000 1.164 472 Y CB -0.059 38.417 38.460 0.026 0.000 0.982 472 Y HN 0.202 nan 8.280 nan 0.000 0.515 473 D N -0.115 120.381 120.400 0.161 0.000 2.178 473 D HA -0.131 5.056 4.640 0.911 0.000 0.202 473 D C 2.203 178.492 176.300 -0.019 0.000 0.974 473 D CA 1.178 55.223 54.000 0.074 0.000 0.841 473 D CB -0.267 40.608 40.800 0.126 0.000 0.953 473 D HN 0.498 nan 8.370 nan 0.000 0.478 474 A N 1.285 124.128 122.820 0.038 0.000 1.873 474 A HA -0.044 4.823 4.320 0.911 0.000 0.215 474 A C 2.343 179.881 177.584 -0.077 0.000 1.186 474 A CA 2.059 54.137 52.037 0.069 0.000 0.616 474 A CB -0.660 18.409 19.000 0.115 0.000 0.823 474 A HN 0.226 nan 8.150 nan 0.000 0.442 475 A N -0.448 122.298 122.820 -0.124 0.000 1.972 475 A HA -0.167 4.700 4.320 0.911 0.000 0.219 475 A C 1.818 179.239 177.584 -0.272 0.000 1.169 475 A CA 2.044 53.969 52.037 -0.188 0.000 0.635 475 A CB -0.609 18.263 19.000 -0.213 0.000 0.810 475 A HN 0.479 nan 8.150 nan 0.000 0.446 476 D N -0.343 119.850 120.400 -0.345 0.000 2.178 476 D HA -0.106 5.081 4.640 0.911 0.000 0.201 476 D C 0.945 177.050 176.300 -0.325 0.000 0.980 476 D CA 1.338 55.140 54.000 -0.329 0.000 0.842 476 D CB -0.019 40.613 40.800 -0.280 0.000 0.948 476 D HN 0.415 nan 8.370 nan 0.000 0.472 477 D N -0.978 119.138 120.400 -0.473 0.000 2.449 477 D HA 0.028 5.215 4.640 0.911 0.000 0.210 477 D C -0.370 175.562 176.300 -0.612 0.000 1.094 477 D CA 0.047 53.607 54.000 -0.734 0.000 0.846 477 D CB 0.563 40.474 40.800 -1.482 0.000 1.003 477 D HN 0.161 nan 8.370 nan 0.000 0.504 478 D N 0.180 120.372 120.400 -0.345 0.000 2.440 478 D HA 0.063 5.249 4.640 0.911 0.000 0.239 478 D C 1.225 177.486 176.300 -0.066 0.000 1.084 478 D CA -0.388 53.564 54.000 -0.080 0.000 0.843 478 D CB 1.367 42.233 40.800 0.111 0.000 1.097 478 D HN -0.191 nan 8.370 nan 0.000 0.531 479 S N 2.531 118.201 115.700 -0.050 0.000 2.469 479 S HA -0.127 4.890 4.470 0.911 0.000 0.238 479 S C 1.706 176.291 174.600 -0.025 0.000 0.998 479 S CA 0.684 58.857 58.200 -0.046 0.000 0.957 479 S CB -0.119 63.060 63.200 -0.035 0.000 0.764 479 S HN 0.434 nan 8.310 nan 0.000 0.514 480 A N 0.530 123.349 122.820 -0.001 0.000 2.251 480 A HA 0.354 5.221 4.320 0.911 0.000 0.209 480 A C 0.857 178.445 177.584 0.006 0.000 1.187 480 A CA 0.195 52.236 52.037 0.007 0.000 0.823 480 A CB -0.184 18.831 19.000 0.025 0.000 0.846 480 A HN 0.444 nan 8.150 nan 0.000 0.486 481 T N 0.332 114.884 114.554 -0.004 0.000 2.797 481 T HA 0.525 5.422 4.350 0.911 0.000 0.279 481 T C 0.304 174.982 174.700 -0.037 0.000 0.991 481 T CA -0.047 62.050 62.100 -0.005 0.000 0.979 481 T CB 1.559 70.434 68.868 0.013 0.000 0.943 481 T HN 0.309 nan 8.240 nan 0.000 0.444 482 G N 1.628 110.409 108.800 -0.032 0.000 2.370 482 G HA2 0.530 5.037 3.960 0.911 0.000 0.272 482 G HA3 0.530 5.037 3.960 0.911 0.000 0.272 482 G C 0.481 175.342 174.900 -0.065 0.000 1.208 482 G CA -0.552 44.516 45.100 -0.053 0.000 0.856 482 G HN 0.861 nan 8.290 nan 0.000 0.500 483 G N 1.831 110.570 108.800 -0.101 0.000 2.580 483 G HA2 0.549 5.056 3.960 0.911 0.000 0.278 483 G HA3 0.549 5.056 3.960 0.911 0.000 0.278 483 G C -2.411 172.449 174.900 -0.065 0.000 1.212 483 G CA -1.062 43.970 45.100 -0.114 0.000 0.939 483 G HN 0.520 nan 8.290 nan 0.000 0.513 484 P HA 0.120 nan 4.420 nan 0.000 0.267 484 P C -0.823 176.354 177.300 -0.206 0.000 1.205 484 P CA 0.073 63.139 63.100 -0.055 0.000 0.765 484 P CB 0.797 32.643 31.700 0.242 0.000 0.828 485 D N 3.481 123.615 120.400 -0.443 0.000 2.473 485 D HA 0.099 5.286 4.640 0.911 0.000 0.226 485 D C 0.649 176.733 176.300 -0.361 0.000 1.089 485 D CA -0.353 53.462 54.000 -0.308 0.000 0.883 485 D CB 0.497 41.147 40.800 -0.249 0.000 1.029 485 D HN -0.028 nan 8.370 nan 0.000 0.517 486 L N 3.712 124.834 121.223 -0.167 0.000 2.141 486 L HA -0.073 4.813 4.340 0.911 0.000 0.209 486 L C 2.367 179.221 176.870 -0.026 0.000 1.094 486 L CA 0.838 55.655 54.840 -0.040 0.000 0.763 486 L CB -0.517 41.573 42.059 0.052 0.000 0.908 486 L HN 0.342 nan 8.230 nan 0.000 0.437 487 V N -0.554 119.332 119.914 -0.047 0.000 2.307 487 V HA -0.233 4.434 4.120 0.911 0.000 0.245 487 V C 2.400 178.472 176.094 -0.036 0.000 1.045 487 V CA 1.633 63.916 62.300 -0.029 0.000 1.024 487 V CB -0.456 31.349 31.823 -0.031 0.000 0.651 487 V HN 0.405 nan 8.190 nan 0.000 0.449 488 R N -0.133 120.324 120.500 -0.071 0.000 2.300 488 R HA 0.248 5.134 4.340 0.911 0.000 0.199 488 R C 1.434 177.694 176.300 -0.067 0.000 0.920 488 R CA 0.630 56.691 56.100 -0.064 0.000 1.046 488 R CB 0.165 30.419 30.300 -0.077 0.000 0.984 488 R HN 0.579 nan 8.270 nan 0.000 0.493 489 G N 2.094 110.830 108.800 -0.108 0.000 2.272 489 G HA2 -0.259 4.248 3.960 0.911 0.000 0.280 489 G HA3 -0.259 4.248 3.960 0.911 0.000 0.280 489 G C -0.079 174.730 174.900 -0.152 0.000 1.067 489 G CA -0.035 45.049 45.100 -0.027 0.000 0.902 489 G HN 0.241 nan 8.290 nan 0.000 0.500 490 I N -0.520 119.747 120.570 -0.506 0.000 2.433 490 I HA 0.725 5.442 4.170 0.911 0.000 0.292 490 I C 0.001 175.712 176.117 -0.677 0.000 1.001 490 I CA -0.980 60.107 61.300 -0.355 0.000 1.119 490 I CB 1.244 39.126 38.000 -0.197 0.000 1.289 490 I HN 0.007 nan 8.210 nan 0.000 0.438 491 F N 5.099 125.055 119.950 0.010 0.000 2.640 491 F HA 0.575 5.647 4.527 0.909 0.000 0.324 491 F C -2.341 173.467 175.800 0.013 0.000 1.077 491 F CA -2.442 55.568 58.000 0.018 0.000 0.965 491 F CB 0.980 39.992 39.000 0.019 0.000 1.351 491 F HN 0.173 nan 8.300 nan 0.000 0.487 492 P HA 0.108 nan 4.420 nan 0.000 0.268 492 P C -0.527 176.837 177.300 0.107 0.000 1.208 492 P CA -0.059 63.115 63.100 0.124 0.000 0.777 492 P CB 0.424 32.199 31.700 0.126 0.000 0.875 493 T N -0.947 113.643 114.554 0.060 0.000 2.944 493 T HA 0.822 5.719 4.350 0.911 0.000 0.284 493 T C -0.553 174.170 174.700 0.037 0.000 1.010 493 T CA -0.783 61.339 62.100 0.037 0.000 1.025 493 T CB 1.503 70.368 68.868 -0.005 0.000 1.079 493 T HN 0.454 nan 8.240 nan 0.000 0.516 494 A N 0.791 123.630 122.820 0.031 0.000 2.594 494 A HA 0.711 5.578 4.320 0.911 0.000 0.295 494 A C -1.306 176.301 177.584 0.040 0.000 1.071 494 A CA -0.805 51.257 52.037 0.043 0.000 0.685 494 A CB 1.760 20.788 19.000 0.047 0.000 1.285 494 A HN 0.896 nan 8.150 nan 0.000 0.405 495 V N 2.296 122.246 119.914 0.060 0.000 2.588 495 V HA 0.504 5.171 4.120 0.911 0.000 0.304 495 V C -0.588 175.562 176.094 0.093 0.000 1.042 495 V CA -0.272 62.067 62.300 0.066 0.000 0.877 495 V CB 1.647 33.516 31.823 0.077 0.000 0.996 495 V HN 0.744 nan 8.190 nan 0.000 0.425 496 I N 5.558 126.179 120.570 0.086 0.000 2.441 496 I HA 0.566 5.283 4.170 0.911 0.000 0.295 496 I C -0.812 175.374 176.117 0.116 0.000 0.994 496 I CA -0.568 60.811 61.300 0.132 0.000 1.144 496 I CB 1.938 40.003 38.000 0.108 0.000 1.314 496 I HN 0.424 nan 8.210 nan 0.000 0.445 497 I N 5.166 125.831 120.570 0.158 0.000 2.499 497 I HA 0.396 5.112 4.170 0.911 0.000 0.288 497 I C -1.180 174.972 176.117 0.058 0.000 1.048 497 I CA -0.542 60.816 61.300 0.098 0.000 1.062 497 I CB 1.926 40.015 38.000 0.148 0.000 1.238 497 I HN 0.567 nan 8.210 nan 0.000 0.426 498 D N 4.456 124.783 120.400 -0.121 0.000 2.867 498 D HA 0.433 5.620 4.640 0.911 0.000 0.308 498 D C 0.774 176.537 176.300 -0.895 0.000 1.202 498 D CA -0.470 53.282 54.000 -0.414 0.000 1.035 498 D CB 0.777 41.510 40.800 -0.113 0.000 1.427 498 D HN 0.372 nan 8.370 nan 0.000 0.570 499 A N -0.550 121.686 122.820 -0.973 0.000 2.032 499 A HA -0.156 4.711 4.320 0.911 0.000 0.221 499 A C 1.187 178.697 177.584 -0.123 0.000 1.165 499 A CA 1.782 53.439 52.037 -0.633 0.000 0.645 499 A CB -0.793 18.071 19.000 -0.227 0.000 0.807 499 A HN 0.518 nan 8.150 nan 0.000 0.453 500 D N -0.801 119.529 120.400 -0.117 0.000 2.340 500 D HA 0.357 5.544 4.640 0.911 0.000 0.220 500 D C 1.084 177.304 176.300 -0.133 0.000 1.039 500 D CA 1.241 55.210 54.000 -0.052 0.000 0.866 500 D CB 0.070 40.840 40.800 -0.052 0.000 0.913 500 D HN 0.638 nan 8.370 nan 0.000 0.523 501 G N 0.387 109.052 108.800 -0.225 0.000 2.592 501 G HA2 0.115 4.622 3.960 0.911 0.000 0.684 501 G HA3 0.115 4.622 3.960 0.911 0.000 0.684 501 G C -0.670 174.071 174.900 -0.265 0.000 1.291 501 G CA -0.518 44.255 45.100 -0.545 0.000 0.891 501 G HN 0.339 nan 8.290 nan 0.000 0.544 502 A N -0.662 122.006 122.820 -0.252 0.000 2.328 502 A HA 0.875 5.742 4.320 0.911 0.000 0.284 502 A C 0.620 178.167 177.584 -0.062 0.000 1.160 502 A CA 0.424 52.408 52.037 -0.089 0.000 0.818 502 A CB 0.565 19.539 19.000 -0.044 0.000 1.087 502 A HN 2.386 nan 8.150 nan 0.000 0.504 503 V N 0.048 119.950 119.914 -0.020 0.000 2.925 503 V HA 0.533 5.200 4.120 0.911 0.000 0.311 503 V C -0.875 175.222 176.094 0.006 0.000 1.104 503 V CA -1.186 61.105 62.300 -0.015 0.000 0.954 503 V CB 1.984 33.795 31.823 -0.021 0.000 1.022 503 V HN 0.733 nan 8.190 nan 0.000 0.427 504 D N 2.151 122.553 120.400 0.003 0.000 2.350 504 D HA 0.360 5.547 4.640 0.911 0.000 0.249 504 D C -0.057 176.245 176.300 0.003 0.000 1.119 504 D CA 0.152 54.156 54.000 0.007 0.000 0.886 504 D CB 2.149 42.951 40.800 0.003 0.000 1.195 504 D HN 0.525 nan 8.370 nan 0.000 0.437 505 V N 5.165 125.082 119.914 0.006 0.000 2.488 505 V HA 0.125 4.792 4.120 0.911 0.000 0.277 505 V C -1.716 174.373 176.094 -0.008 0.000 1.046 505 V CA -1.262 61.036 62.300 -0.003 0.000 0.986 505 V CB 0.877 32.700 31.823 -0.001 0.000 0.989 505 V HN 0.439 nan 8.190 nan 0.000 0.475 506 P HA 0.011 nan 4.420 nan 0.000 0.264 506 P C 0.777 178.060 177.300 -0.027 0.000 1.193 506 P CA 0.158 63.246 63.100 -0.019 0.000 0.763 506 P CB 0.750 32.434 31.700 -0.026 0.000 0.810 507 E N 2.990 123.184 120.200 -0.010 0.000 2.147 507 E HA -0.266 4.631 4.350 0.911 0.000 0.199 507 E C 1.591 178.140 176.600 -0.084 0.000 1.005 507 E CA 2.097 58.496 56.400 -0.002 0.000 0.810 507 E CB -0.060 29.671 29.700 0.052 0.000 0.736 507 E HN 0.560 nan 8.360 nan 0.000 0.460 508 S N 0.240 115.892 115.700 -0.081 0.000 2.382 508 S HA -0.158 4.859 4.470 0.911 0.000 0.228 508 S C 2.060 176.563 174.600 -0.161 0.000 1.027 508 S CA 0.743 58.868 58.200 -0.126 0.000 0.991 508 S CB -0.276 62.879 63.200 -0.075 0.000 0.823 508 S HN 0.150 nan 8.310 nan 0.000 0.469 509 R N 1.357 121.787 120.500 -0.117 0.000 2.066 509 R HA 0.143 5.030 4.340 0.911 0.000 0.232 509 R C 2.236 178.451 176.300 -0.142 0.000 1.131 509 R CA 1.626 57.660 56.100 -0.111 0.000 0.955 509 R CB -1.015 29.240 30.300 -0.074 0.000 0.851 509 R HN 0.591 nan 8.270 nan 0.000 0.432 510 I N 0.595 121.082 120.570 -0.138 0.000 2.226 510 I HA -0.247 4.470 4.170 0.911 0.000 0.245 510 I C 2.503 178.426 176.117 -0.324 0.000 1.100 510 I CA 1.391 62.611 61.300 -0.134 0.000 1.374 510 I CB -0.395 37.587 38.000 -0.030 0.000 1.057 510 I HN 0.120 nan 8.210 nan 0.000 0.413 511 A N 0.384 122.812 122.820 -0.653 0.000 1.940 511 A HA -0.248 4.619 4.320 0.911 0.000 0.219 511 A C 2.205 179.430 177.584 -0.598 0.000 1.176 511 A CA 1.898 53.135 52.037 -1.333 0.000 0.631 511 A CB -0.588 17.558 19.000 -1.425 0.000 0.814 511 A HN 0.456 nan 8.150 nan 0.000 0.446 512 E N -0.213 119.781 120.200 -0.344 0.000 2.072 512 E HA -0.116 4.781 4.350 0.911 0.000 0.191 512 E C 1.959 178.469 176.600 -0.150 0.000 0.985 512 E CA 1.147 57.429 56.400 -0.196 0.000 0.801 512 E CB -0.269 29.347 29.700 -0.141 0.000 0.750 512 E HN 0.628 nan 8.360 nan 0.000 0.452 513 L N 0.540 121.678 121.223 -0.142 0.000 2.017 513 L HA -0.201 4.686 4.340 0.911 0.000 0.208 513 L C 2.585 179.407 176.870 -0.081 0.000 1.073 513 L CA 1.083 55.866 54.840 -0.095 0.000 0.745 513 L CB -0.536 41.480 42.059 -0.071 0.000 0.894 513 L HN 0.168 nan 8.230 nan 0.000 0.432 514 A N 0.273 123.055 122.820 -0.064 0.000 1.865 514 A HA -0.235 4.632 4.320 0.911 0.000 0.217 514 A C 2.375 179.958 177.584 -0.002 0.000 1.191 514 A CA 1.768 53.823 52.037 0.030 0.000 0.623 514 A CB -0.566 18.577 19.000 0.238 0.000 0.826 514 A HN 0.331 nan 8.150 nan 0.000 0.444 515 R N -0.603 119.887 120.500 -0.017 0.000 2.120 515 R HA -0.078 4.809 4.340 0.911 0.000 0.234 515 R C 2.413 178.682 176.300 -0.051 0.000 1.123 515 R CA 1.119 57.217 56.100 -0.005 0.000 0.975 515 R CB -0.449 29.843 30.300 -0.012 0.000 0.866 515 R HN 0.537 nan 8.270 nan 0.000 0.446 516 A N 1.174 123.950 122.820 -0.074 0.000 1.898 516 A HA -0.121 4.746 4.320 0.911 0.000 0.216 516 A C 2.120 179.639 177.584 -0.109 0.000 1.181 516 A CA 1.107 53.096 52.037 -0.079 0.000 0.620 516 A CB -0.382 18.573 19.000 -0.076 0.000 0.819 516 A HN 0.162 nan 8.150 nan 0.000 0.442 517 I N -0.335 120.143 120.570 -0.154 0.000 2.179 517 I HA -0.266 4.451 4.170 0.911 0.000 0.242 517 I C 2.291 178.223 176.117 -0.308 0.000 1.088 517 I CA 1.373 62.517 61.300 -0.259 0.000 1.357 517 I CB -0.315 37.449 38.000 -0.394 0.000 1.051 517 I HN 0.291 nan 8.210 nan 0.000 0.409 518 I N 0.474 120.886 120.570 -0.264 0.000 2.226 518 I HA -0.302 4.415 4.170 0.911 0.000 0.245 518 I C 2.668 178.738 176.117 -0.078 0.000 1.100 518 I CA 1.538 62.742 61.300 -0.160 0.000 1.374 518 I CB -0.388 37.601 38.000 -0.018 0.000 1.057 518 I HN 0.326 nan 8.210 nan 0.000 0.413 519 E N 0.492 120.654 120.200 -0.063 0.000 2.077 519 E HA -0.264 4.633 4.350 0.911 0.000 0.193 519 E C 2.273 178.845 176.600 -0.046 0.000 0.989 519 E CA 1.627 58.003 56.400 -0.040 0.000 0.800 519 E CB -0.029 29.650 29.700 -0.035 0.000 0.746 519 E HN 0.341 nan 8.360 nan 0.000 0.452 520 S N 0.110 115.770 115.700 -0.067 0.000 2.368 520 S HA -0.140 4.877 4.470 0.911 0.000 0.225 520 S C 2.025 176.595 174.600 -0.050 0.000 1.030 520 S CA 1.126 59.291 58.200 -0.059 0.000 0.999 520 S CB -0.210 62.946 63.200 -0.073 0.000 0.844 520 S HN 0.290 nan 8.310 nan 0.000 0.459 521 R N 0.613 121.072 120.500 -0.067 0.000 2.092 521 R HA 0.042 4.928 4.340 0.911 0.000 0.231 521 R C 2.622 178.917 176.300 -0.008 0.000 1.119 521 R CA 1.456 57.535 56.100 -0.035 0.000 0.970 521 R CB -0.637 29.640 30.300 -0.038 0.000 0.864 521 R HN 0.399 nan 8.270 nan 0.000 0.440 522 S N 0.580 116.274 115.700 -0.010 0.000 2.382 522 S HA -0.060 4.957 4.470 0.911 0.000 0.228 522 S C 1.402 176.002 174.600 0.000 0.000 1.027 522 S CA 0.980 59.182 58.200 0.003 0.000 0.991 522 S CB -0.404 62.798 63.200 0.004 0.000 0.823 522 S HN 0.527 nan 8.310 nan 0.000 0.469 523 G N 0.000 108.796 108.800 -0.007 0.000 5.446 523 G HA2 0.000 4.507 3.960 0.911 0.000 0.244 523 G HA3 0.000 4.507 3.960 0.911 0.000 0.244 523 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925