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 3hfa_1_N 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 0.000 174.729 174.700 0.049 0.000 1.109 301 T CA 0.000 62.121 62.100 0.035 0.000 1.349 301 T CB 0.000 68.888 68.868 0.033 0.000 0.612 302 T N 2.969 117.553 114.554 0.049 0.000 2.921 302 T HA 0.721 5.071 4.350 -0.000 0.000 0.297 302 T C -0.759 173.975 174.700 0.057 0.000 1.013 302 T CA -0.568 61.569 62.100 0.062 0.000 0.990 302 T CB 0.974 69.888 68.868 0.077 0.000 1.023 302 T HN 0.487 nan 8.240 nan 0.000 0.447 303 I N 3.111 123.720 120.570 0.064 0.000 2.466 303 I HA 0.607 4.777 4.170 -0.000 0.000 0.289 303 I C -0.265 175.899 176.117 0.079 0.000 1.026 303 I CA -1.240 60.099 61.300 0.066 0.000 1.078 303 I CB 1.955 39.994 38.000 0.064 0.000 1.249 303 I HN 0.432 nan 8.210 nan 0.000 0.429 304 V N 2.815 122.779 119.914 0.083 0.000 2.864 304 V HA 1.032 5.152 4.120 -0.000 0.000 0.314 304 V C -0.443 175.716 176.094 0.109 0.000 1.073 304 V CA -0.481 61.876 62.300 0.096 0.000 0.956 304 V CB 1.740 33.615 31.823 0.086 0.000 1.023 304 V HN 0.836 nan 8.190 nan 0.000 0.435 305 A N 4.119 127.015 122.820 0.127 0.000 2.520 305 A HA 0.970 5.290 4.320 -0.000 0.000 0.298 305 A C -1.168 176.515 177.584 0.165 0.000 1.051 305 A CA -0.562 51.560 52.037 0.142 0.000 0.690 305 A CB 1.718 20.801 19.000 0.137 0.000 1.281 305 A HN 2.232 nan 8.150 nan 0.000 0.402 306 L N -1.326 120.013 121.223 0.194 0.000 2.465 306 L HA 0.737 5.077 4.340 -0.000 0.000 0.257 306 L C -0.791 176.250 176.870 0.283 0.000 0.988 306 L CA -0.858 54.123 54.840 0.236 0.000 0.827 306 L CB 1.462 43.697 42.059 0.292 0.000 1.397 306 L HN 0.513 nan 8.230 nan 0.000 0.410 307 K N 1.647 122.216 120.400 0.282 0.000 2.205 307 K HA 0.586 4.906 4.320 -0.000 0.000 0.279 307 K C -1.322 175.489 176.600 0.351 0.000 1.027 307 K CA -0.426 55.996 56.287 0.225 0.000 0.932 307 K CB 1.089 33.671 32.500 0.137 0.000 1.032 307 K HN 0.736 nan 8.250 nan 0.000 0.466 308 Y N -0.202 120.200 120.300 0.170 0.000 2.633 308 Y HA 0.548 5.098 4.550 -0.000 0.000 0.339 308 Y C -2.839 173.112 175.900 0.086 0.000 1.045 308 Y CA -3.725 54.440 58.100 0.107 0.000 1.098 308 Y CB 0.306 38.812 38.460 0.078 0.000 1.296 308 Y HN 0.379 nan 8.280 nan 0.000 0.494 309 P HA 0.200 nan 4.420 nan 0.000 0.264 309 P C 0.617 177.912 177.300 -0.009 0.000 1.229 309 P CA 1.929 65.060 63.100 0.052 0.000 0.780 309 P CB 0.468 32.232 31.700 0.107 0.000 0.808 310 G N 2.172 110.909 108.800 -0.105 0.000 2.195 310 G HA2 0.011 3.971 3.960 -0.000 0.000 0.224 310 G HA3 0.011 3.971 3.960 -0.000 0.000 0.224 310 G C 0.329 175.144 174.900 -0.142 0.000 0.990 310 G CA -0.264 44.816 45.100 -0.035 0.000 0.639 310 G HN 0.927 nan 8.290 nan 0.000 0.514 311 G N -2.121 106.284 108.800 -0.660 0.000 2.494 311 G HA2 0.684 4.644 3.960 -0.000 0.000 0.308 311 G HA3 0.684 4.644 3.960 -0.000 0.000 0.308 311 G C -1.513 173.024 174.900 -0.605 0.000 1.263 311 G CA 0.430 45.206 45.100 -0.540 0.000 0.840 311 G HN 1.563 nan 8.290 nan 0.000 0.479 312 V N -1.056 118.790 119.914 -0.112 0.000 3.049 312 V HA 0.822 4.942 4.120 -0.000 0.000 0.309 312 V C -1.243 175.052 176.094 0.334 0.000 1.148 312 V CA -0.630 61.751 62.300 0.135 0.000 0.990 312 V CB 1.874 33.764 31.823 0.111 0.000 1.039 312 V HN 1.435 nan 8.190 nan 0.000 0.430 313 V N 7.185 127.296 119.914 0.328 0.000 2.735 313 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 313 V C -0.674 175.524 176.094 0.174 0.000 1.061 313 V CA -0.531 61.913 62.300 0.240 0.000 0.913 313 V CB 1.858 33.800 31.823 0.199 0.000 1.005 313 V HN 1.055 nan 8.190 nan 0.000 0.428 314 M N 6.183 125.864 119.600 0.135 0.000 2.393 314 M HA 0.888 5.368 4.480 -0.000 0.000 0.299 314 M C -1.111 175.238 176.300 0.083 0.000 1.103 314 M CA -0.351 55.016 55.300 0.113 0.000 0.910 314 M CB 1.904 34.573 32.600 0.115 0.000 1.659 314 M HN 0.931 nan 8.290 nan 0.000 0.445 315 A N 2.793 125.658 122.820 0.075 0.000 2.498 315 A HA 0.980 5.300 4.320 -0.000 0.000 0.298 315 A C -0.884 176.730 177.584 0.050 0.000 1.075 315 A CA -0.428 51.643 52.037 0.057 0.000 0.714 315 A CB 1.916 20.954 19.000 0.063 0.000 1.299 315 A HN 0.994 nan 8.150 nan 0.000 0.407 316 G N 0.538 109.358 108.800 0.034 0.000 2.660 316 G HA2 0.588 4.548 3.960 -0.000 0.000 0.294 316 G HA3 0.588 4.548 3.960 -0.000 0.000 0.294 316 G C -1.045 173.870 174.900 0.027 0.000 1.369 316 G CA -0.230 44.885 45.100 0.026 0.000 0.912 316 G HN 0.891 nan 8.290 nan 0.000 0.479 317 D N -0.691 119.725 120.400 0.026 0.000 2.447 317 D HA 0.273 4.913 4.640 -0.000 0.000 0.265 317 D C 0.162 176.465 176.300 0.006 0.000 1.250 317 D CA -0.555 53.458 54.000 0.022 0.000 1.046 317 D CB 1.301 42.112 40.800 0.018 0.000 1.095 317 D HN 0.249 nan 8.370 nan 0.000 0.555 318 R N -0.954 119.546 120.500 -0.001 0.000 2.509 318 R HA 0.161 4.501 4.340 -0.000 0.000 0.297 318 R C 0.586 176.879 176.300 -0.011 0.000 0.951 318 R CA -0.430 55.665 56.100 -0.008 0.000 1.103 318 R CB 0.110 30.403 30.300 -0.012 0.000 1.283 318 R HN 0.475 nan 8.270 nan 0.000 0.534 319 R N 1.766 122.260 120.500 -0.011 0.000 2.459 319 R HA 0.296 4.636 4.340 -0.000 0.000 0.281 319 R C -0.523 175.774 176.300 -0.004 0.000 1.050 319 R CA 0.029 56.122 56.100 -0.012 0.000 1.055 319 R CB 0.903 31.193 30.300 -0.017 0.000 1.045 319 R HN 0.060 nan 8.270 nan 0.000 0.495 320 S N 1.116 116.813 115.700 -0.005 0.000 2.548 320 S HA 0.557 5.027 4.470 -0.000 0.000 0.286 320 S C -0.873 173.725 174.600 -0.004 0.000 1.098 320 S CA -0.761 57.439 58.200 -0.001 0.000 0.930 320 S CB 1.989 65.190 63.200 0.002 0.000 1.070 320 S HN 0.717 nan 8.310 nan 0.000 0.480 321 T N -0.836 113.717 114.554 -0.002 0.000 2.893 321 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 321 T C -0.962 173.737 174.700 -0.002 0.000 1.028 321 T CA -0.696 61.402 62.100 -0.003 0.000 0.995 321 T CB 1.764 70.631 68.868 -0.002 0.000 1.051 321 T HN 0.752 nan 8.240 nan 0.000 0.470 322 Q N 1.386 121.184 119.800 -0.003 0.000 2.508 322 Q HA 0.489 4.829 4.340 -0.000 0.000 0.247 322 Q C 0.896 176.894 176.000 -0.003 0.000 1.047 322 Q CA 0.263 56.065 55.803 -0.003 0.000 0.783 322 Q CB -0.077 28.659 28.738 -0.004 0.000 1.172 322 Q HN 1.303 nan 8.270 nan 0.000 0.515 323 G N 3.678 112.478 108.800 -0.001 0.000 2.543 323 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.286 323 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.286 323 G C 0.568 175.467 174.900 -0.001 0.000 1.153 323 G CA 0.353 45.453 45.100 -0.000 0.000 0.968 323 G HN 0.621 nan 8.290 nan 0.000 0.544 324 N N 0.796 119.495 118.700 -0.003 0.000 2.415 324 N HA 0.147 4.887 4.740 -0.000 0.000 0.176 324 N C 1.274 176.779 175.510 -0.008 0.000 1.042 324 N CA 0.570 53.617 53.050 -0.005 0.000 0.902 324 N CB -0.098 38.385 38.487 -0.006 0.000 0.986 324 N HN 0.568 nan 8.380 nan 0.000 0.447 325 M N 1.016 120.611 119.600 -0.007 0.000 2.217 325 M HA 0.186 4.666 4.480 -0.000 0.000 0.354 325 M C 0.077 176.371 176.300 -0.010 0.000 1.225 325 M CA 0.028 55.323 55.300 -0.009 0.000 1.137 325 M CB 1.187 33.782 32.600 -0.008 0.000 1.576 325 M HN -0.159 nan 8.290 nan 0.000 0.461 326 I N 2.572 123.134 120.570 -0.013 0.000 2.436 326 I HA -0.022 4.148 4.170 -0.000 0.000 0.289 326 I C 1.063 177.173 176.117 -0.012 0.000 1.083 326 I CA 0.181 61.472 61.300 -0.014 0.000 1.372 326 I CB 0.820 38.808 38.000 -0.020 0.000 1.408 326 I HN 0.846 nan 8.210 nan 0.000 0.516 327 S N 3.525 119.219 115.700 -0.009 0.000 2.523 327 S HA 0.378 4.848 4.470 -0.000 0.000 0.217 327 S C 0.516 175.112 174.600 -0.006 0.000 0.996 327 S CA -0.074 58.122 58.200 -0.007 0.000 0.921 327 S CB 0.670 63.867 63.200 -0.005 0.000 0.829 327 S HN 0.725 nan 8.310 nan 0.000 0.495 328 G N 0.346 109.141 108.800 -0.008 0.000 2.732 328 G HA2 0.564 4.524 3.960 -0.000 0.000 0.296 328 G HA3 0.564 4.524 3.960 -0.000 0.000 0.296 328 G C -0.432 174.460 174.900 -0.013 0.000 1.448 328 G CA -0.966 44.129 45.100 -0.007 0.000 0.911 328 G HN 0.107 nan 8.290 nan 0.000 0.528 329 R N -0.229 120.262 120.500 -0.016 0.000 2.531 329 R HA 0.196 4.536 4.340 -0.000 0.000 0.316 329 R C -0.065 176.221 176.300 -0.024 0.000 0.955 329 R CA 0.475 56.560 56.100 -0.026 0.000 1.120 329 R CB 1.018 31.297 30.300 -0.035 0.000 1.361 329 R HN 0.566 nan 8.270 nan 0.000 0.534 330 D N -0.716 119.678 120.400 -0.010 0.000 2.636 330 D HA 0.062 4.702 4.640 -0.000 0.000 0.270 330 D C -0.088 176.216 176.300 0.007 0.000 1.430 330 D CA -0.340 53.659 54.000 -0.002 0.000 0.796 330 D CB 0.262 41.065 40.800 0.004 0.000 1.117 330 D HN -0.248 nan 8.370 nan 0.000 0.480 331 V N 1.167 121.083 119.914 0.005 0.000 2.599 331 V HA 0.080 4.200 4.120 -0.000 0.000 0.300 331 V C 0.810 176.898 176.094 -0.008 0.000 1.034 331 V CA 0.065 62.370 62.300 0.010 0.000 1.115 331 V CB 0.308 32.137 31.823 0.010 0.000 0.934 331 V HN 0.169 nan 8.190 nan 0.000 0.485 332 R N 4.175 124.666 120.500 -0.015 0.000 2.255 332 R HA 0.420 4.760 4.340 -0.000 0.000 0.326 332 R C 0.232 176.380 176.300 -0.254 0.000 0.986 332 R CA -0.494 55.541 56.100 -0.109 0.000 0.847 332 R CB 1.333 31.581 30.300 -0.086 0.000 1.111 332 R HN 0.647 nan 8.270 nan 0.000 0.452 333 K N 1.039 121.271 120.400 -0.281 0.000 2.402 333 K HA 0.181 4.501 4.320 -0.000 0.000 0.204 333 K C -0.301 176.090 176.600 -0.347 0.000 1.056 333 K CA 0.096 56.233 56.287 -0.250 0.000 1.069 333 K CB 1.377 33.830 32.500 -0.077 0.000 0.888 333 K HN 0.192 nan 8.250 nan 0.000 0.546 334 V N 2.189 121.828 119.914 -0.458 0.000 2.378 334 V HA 0.331 4.451 4.120 -0.000 0.000 0.288 334 V C -1.273 174.601 176.094 -0.367 0.000 1.016 334 V CA -0.832 61.300 62.300 -0.280 0.000 0.840 334 V CB 0.582 32.345 31.823 -0.100 0.000 0.994 334 V HN 0.053 nan 8.190 nan 0.000 0.431 335 Y N 3.852 124.199 120.300 0.079 0.000 2.409 335 Y HA 0.576 5.126 4.550 -0.000 0.000 0.343 335 Y C 0.357 176.308 175.900 0.084 0.000 0.973 335 Y CA -1.181 56.964 58.100 0.076 0.000 1.064 335 Y CB 1.687 40.195 38.460 0.080 0.000 1.207 335 Y HN 0.464 nan 8.280 nan 0.000 0.452 336 I N 3.272 123.980 120.570 0.230 0.000 2.505 336 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 336 I C 0.833 177.039 176.117 0.149 0.000 1.104 336 I CA 0.380 61.773 61.300 0.155 0.000 1.387 336 I CB 0.784 38.842 38.000 0.097 0.000 1.404 336 I HN 0.838 nan 8.210 nan 0.000 0.528 337 T N 0.284 114.924 114.554 0.145 0.000 3.015 337 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 337 T C 0.156 174.868 174.700 0.020 0.000 1.057 337 T CA -0.051 62.112 62.100 0.104 0.000 1.066 337 T CB 0.058 69.046 68.868 0.199 0.000 0.959 337 T HN 0.722 nan 8.240 nan 0.000 0.488 338 D N -0.360 120.067 120.400 0.045 0.000 2.838 338 D HA 0.191 4.831 4.640 -0.000 0.000 0.334 338 D C -0.378 175.935 176.300 0.021 0.000 1.315 338 D CA -0.594 53.422 54.000 0.025 0.000 0.917 338 D CB 0.146 40.956 40.800 0.017 0.000 1.435 338 D HN -0.249 nan 8.370 nan 0.000 0.517 339 D N -1.319 119.079 120.400 -0.004 0.000 2.265 339 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 339 D C 0.238 176.305 176.300 -0.388 0.000 0.977 339 D CA 1.441 55.331 54.000 -0.183 0.000 0.871 339 D CB -0.025 40.667 40.800 -0.180 0.000 0.925 339 D HN 0.361 nan 8.370 nan 0.000 0.485 340 Y N -1.110 119.241 120.300 0.085 0.000 2.738 340 Y HA 0.173 4.723 4.550 -0.000 0.000 0.249 340 Y C 0.291 176.292 175.900 0.169 0.000 1.157 340 Y CA -0.398 57.776 58.100 0.122 0.000 1.189 340 Y CB 0.751 39.296 38.460 0.142 0.000 1.262 340 Y HN -0.202 nan 8.280 nan 0.000 0.554 341 T N -1.652 113.051 114.554 0.249 0.000 2.900 341 T HA 0.922 5.272 4.350 -0.000 0.000 0.303 341 T C -0.780 174.047 174.700 0.211 0.000 1.142 341 T CA -0.794 61.469 62.100 0.271 0.000 1.007 341 T CB 2.257 71.306 68.868 0.302 0.000 1.156 341 T HN 0.084 nan 8.240 nan 0.000 0.490 342 A N 1.321 124.275 122.820 0.223 0.000 2.475 342 A HA 0.835 5.155 4.320 -0.000 0.000 0.301 342 A C -0.386 177.321 177.584 0.205 0.000 1.059 342 A CA -0.897 51.258 52.037 0.197 0.000 0.710 342 A CB 1.835 20.929 19.000 0.156 0.000 1.288 342 A HN 0.920 nan 8.150 nan 0.000 0.408 343 T N 0.890 115.566 114.554 0.204 0.000 2.824 343 T HA 0.677 5.027 4.350 -0.000 0.000 0.282 343 T C 0.069 174.858 174.700 0.147 0.000 0.993 343 T CA -0.097 62.103 62.100 0.167 0.000 0.967 343 T CB 1.726 70.687 68.868 0.155 0.000 0.960 343 T HN 1.186 nan 8.240 nan 0.000 0.441 344 G N 2.193 111.059 108.800 0.111 0.000 2.461 344 G HA2 0.739 4.699 3.960 -0.000 0.000 0.323 344 G HA3 0.739 4.699 3.960 -0.000 0.000 0.323 344 G C -1.004 173.953 174.900 0.095 0.000 1.229 344 G CA -0.635 44.512 45.100 0.079 0.000 0.941 344 G HN 0.735 nan 8.290 nan 0.000 0.477 345 I N 1.357 121.986 120.570 0.098 0.000 2.499 345 I HA 0.576 4.746 4.170 -0.000 0.000 0.288 345 I C 0.189 176.360 176.117 0.089 0.000 1.048 345 I CA -0.946 60.425 61.300 0.119 0.000 1.062 345 I CB 2.314 40.419 38.000 0.176 0.000 1.238 345 I HN 0.572 nan 8.210 nan 0.000 0.426 346 A N 4.327 127.199 122.820 0.086 0.000 2.324 346 A HA 0.996 5.316 4.320 -0.000 0.000 0.330 346 A C 0.232 177.850 177.584 0.057 0.000 1.165 346 A CA 0.154 52.230 52.037 0.064 0.000 0.813 346 A CB 1.276 20.314 19.000 0.062 0.000 1.197 346 A HN 1.158 nan 8.150 nan 0.000 0.484 347 G N -0.173 108.648 108.800 0.036 0.000 2.342 347 G HA2 0.191 4.151 3.960 -0.000 0.000 0.220 347 G HA3 0.191 4.151 3.960 -0.000 0.000 0.220 347 G C -0.152 174.746 174.900 -0.003 0.000 1.243 347 G CA -0.307 44.805 45.100 0.019 0.000 1.083 347 G HN 1.291 nan 8.290 nan 0.000 0.500 348 T N 1.839 116.378 114.554 -0.025 0.000 2.750 348 T HA 0.379 4.729 4.350 -0.000 0.000 0.277 348 T C 1.882 176.547 174.700 -0.058 0.000 0.996 348 T CA 1.276 63.349 62.100 -0.045 0.000 1.195 348 T CB 0.919 69.747 68.868 -0.067 0.000 0.963 348 T HN 1.745 nan 8.240 nan 0.000 0.516 349 A N 4.495 127.294 122.820 -0.034 0.000 1.873 349 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 349 A C 2.609 180.165 177.584 -0.046 0.000 1.193 349 A CA 1.932 53.956 52.037 -0.021 0.000 0.629 349 A CB -1.188 17.808 19.000 -0.006 0.000 0.826 349 A HN 0.970 nan 8.150 nan 0.000 0.447 350 A N -0.829 121.953 122.820 -0.063 0.000 1.908 350 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 350 A C 2.245 179.740 177.584 -0.148 0.000 1.181 350 A CA 2.032 54.020 52.037 -0.081 0.000 0.627 350 A CB -0.965 17.992 19.000 -0.071 0.000 0.818 350 A HN 0.482 nan 8.150 nan 0.000 0.445 351 V N -0.391 119.393 119.914 -0.216 0.000 2.453 351 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 351 V C 3.012 178.777 176.094 -0.548 0.000 1.048 351 V CA 1.706 63.741 62.300 -0.441 0.000 1.049 351 V CB -1.194 30.340 31.823 -0.481 0.000 0.672 351 V HN 0.621 nan 8.190 nan 0.000 0.457 352 A N 0.049 122.710 122.820 -0.265 0.000 1.877 352 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 352 A C 2.394 179.988 177.584 0.017 0.000 1.186 352 A CA 2.134 54.123 52.037 -0.080 0.000 0.620 352 A CB -0.706 18.313 19.000 0.031 0.000 0.822 352 A HN 0.327 nan 8.150 nan 0.000 0.443 353 V N 0.055 119.965 119.914 -0.006 0.000 2.343 353 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 353 V C 2.416 178.483 176.094 -0.045 0.000 1.051 353 V CA 2.239 64.533 62.300 -0.010 0.000 1.036 353 V CB -0.896 30.917 31.823 -0.017 0.000 0.654 353 V HN 0.619 nan 8.190 nan 0.000 0.451 354 E N -0.373 119.784 120.200 -0.072 0.000 2.049 354 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 354 E C 2.212 178.873 176.600 0.102 0.000 1.007 354 E CA 1.672 58.051 56.400 -0.035 0.000 0.809 354 E CB -0.230 29.412 29.700 -0.098 0.000 0.749 354 E HN 0.493 nan 8.360 nan 0.000 0.450 355 F N 0.754 120.688 119.950 -0.027 0.000 2.043 355 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 355 F C 2.517 178.318 175.800 0.002 0.000 1.121 355 F CA 1.200 59.178 58.000 -0.037 0.000 1.199 355 F CB -1.393 37.563 39.000 -0.073 0.000 0.968 355 F HN 0.022 nan 8.300 nan 0.000 0.478 356 A N -0.517 122.430 122.820 0.211 0.000 1.902 356 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 356 A C 2.417 180.021 177.584 0.033 0.000 1.181 356 A CA 1.854 53.966 52.037 0.126 0.000 0.623 356 A CB -0.760 18.262 19.000 0.037 0.000 0.818 356 A HN 0.322 nan 8.150 nan 0.000 0.443 357 R N -1.235 119.239 120.500 -0.043 0.000 2.057 357 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 357 R C 2.099 178.402 176.300 0.005 0.000 1.136 357 R CA 1.469 57.530 56.100 -0.065 0.000 0.952 357 R CB -0.401 29.847 30.300 -0.087 0.000 0.848 357 R HN 0.433 nan 8.270 nan 0.000 0.430 358 L N 0.067 121.320 121.223 0.051 0.000 2.046 358 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 358 L C 1.956 178.877 176.870 0.085 0.000 1.077 358 L CA 1.717 56.593 54.840 0.059 0.000 0.747 358 L CB -0.813 41.297 42.059 0.086 0.000 0.896 358 L HN 0.223 nan 8.230 nan 0.000 0.432 359 Y N 0.200 120.488 120.300 -0.020 0.000 2.145 359 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 359 Y C 2.396 178.279 175.900 -0.028 0.000 1.145 359 Y CA 1.635 59.706 58.100 -0.049 0.000 1.148 359 Y CB -0.716 37.698 38.460 -0.077 0.000 0.981 359 Y HN 0.237 nan 8.280 nan 0.000 0.507 360 A N -0.762 122.026 122.820 -0.055 0.000 1.933 360 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 360 A C 2.391 179.916 177.584 -0.098 0.000 1.175 360 A CA 1.940 53.904 52.037 -0.122 0.000 0.628 360 A CB -1.315 17.665 19.000 -0.032 0.000 0.814 360 A HN 0.326 nan 8.150 nan 0.000 0.444 361 V N 0.036 119.919 119.914 -0.051 0.000 2.295 361 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 361 V C 2.548 178.635 176.094 -0.012 0.000 1.049 361 V CA 2.415 64.699 62.300 -0.026 0.000 1.024 361 V CB -0.692 31.113 31.823 -0.030 0.000 0.648 361 V HN 0.810 nan 8.190 nan 0.000 0.447 362 E N -0.342 119.830 120.200 -0.047 0.000 2.077 362 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 362 E C 2.162 178.763 176.600 0.001 0.000 0.989 362 E CA 1.153 57.546 56.400 -0.012 0.000 0.800 362 E CB -0.060 29.626 29.700 -0.023 0.000 0.746 362 E HN 0.362 nan 8.360 nan 0.000 0.452 363 L N 1.395 122.522 121.223 -0.160 0.000 2.017 363 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 363 L C 2.339 179.211 176.870 0.003 0.000 1.073 363 L CA 1.950 56.697 54.840 -0.155 0.000 0.745 363 L CB -0.804 41.066 42.059 -0.315 0.000 0.894 363 L HN 0.250 nan 8.230 nan 0.000 0.432 364 E N -1.956 118.250 120.200 0.010 0.000 2.216 364 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 364 E C 2.152 178.801 176.600 0.083 0.000 0.988 364 E CA 0.538 56.964 56.400 0.043 0.000 0.834 364 E CB 0.058 29.773 29.700 0.024 0.000 0.772 364 E HN 0.558 nan 8.360 nan 0.000 0.479 365 H N -0.621 118.455 119.070 0.010 0.000 2.319 365 H HA -0.216 4.340 4.556 0.000 0.000 0.299 365 H C 1.787 177.131 175.328 0.028 0.000 1.092 365 H CA 2.330 58.386 56.048 0.013 0.000 1.302 365 H CB -0.405 29.366 29.762 0.015 0.000 1.373 365 H HN 0.278 nan 8.280 nan 0.000 0.497 366 Y N 1.108 121.398 120.300 -0.016 0.000 2.128 366 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 366 Y C 2.749 178.601 175.900 -0.081 0.000 1.154 366 Y CA 2.188 60.249 58.100 -0.066 0.000 1.149 366 Y CB -0.271 38.174 38.460 -0.024 0.000 0.976 366 Y HN 0.441 nan 8.280 nan 0.000 0.505 367 E N 0.174 120.455 120.200 0.135 0.000 2.085 367 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 367 E C 2.033 178.599 176.600 -0.056 0.000 0.994 367 E CA 1.723 58.164 56.400 0.068 0.000 0.801 367 E CB -0.099 29.652 29.700 0.084 0.000 0.743 367 E HN 0.495 nan 8.360 nan 0.000 0.453 368 K N 0.033 120.383 120.400 -0.084 0.000 2.103 368 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 368 K C 2.290 178.783 176.600 -0.177 0.000 1.052 368 K CA 0.904 57.126 56.287 -0.108 0.000 0.945 368 K CB -0.018 32.430 32.500 -0.087 0.000 0.722 368 K HN 0.215 nan 8.250 nan 0.000 0.443 369 L N 0.809 121.858 121.223 -0.289 0.000 2.072 369 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 369 L C 1.855 178.546 176.870 -0.297 0.000 1.079 369 L CA 1.054 55.702 54.840 -0.320 0.000 0.752 369 L CB -0.049 41.749 42.059 -0.435 0.000 0.906 369 L HN 0.132 nan 8.230 nan 0.000 0.436 370 E N -0.812 119.157 120.200 -0.385 0.000 2.476 370 E HA 0.120 4.470 4.350 -0.000 0.000 0.199 370 E C 1.526 178.027 176.600 -0.166 0.000 1.021 370 E CA 0.754 56.946 56.400 -0.347 0.000 0.907 370 E CB 0.871 30.173 29.700 -0.662 0.000 0.974 370 E HN 0.418 nan 8.360 nan 0.000 0.489 371 G N 1.073 109.801 108.800 -0.120 0.000 2.205 371 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.261 371 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.261 371 G C 0.250 175.153 174.900 0.005 0.000 0.980 371 G CA 0.564 45.636 45.100 -0.047 0.000 0.632 371 G HN 0.292 nan 8.290 nan 0.000 0.533 372 V N 0.926 120.861 119.914 0.035 0.000 3.007 372 V HA 0.801 4.921 4.120 -0.000 0.000 0.311 372 V C -2.399 173.809 176.094 0.190 0.000 1.120 372 V CA -1.876 60.488 62.300 0.107 0.000 0.980 372 V CB 2.459 34.353 31.823 0.120 0.000 1.033 372 V HN 0.037 nan 8.190 nan 0.000 0.429 373 P HA 0.270 nan 4.420 nan 0.000 0.274 373 P C -0.766 176.592 177.300 0.097 0.000 1.237 373 P CA -0.415 62.773 63.100 0.146 0.000 0.793 373 P CB 0.351 32.099 31.700 0.079 0.000 0.977 374 L N 1.794 122.973 121.223 -0.073 0.000 2.506 374 L HA 0.057 4.397 4.340 -0.000 0.000 0.281 374 L C 1.263 178.038 176.870 -0.159 0.000 1.228 374 L CA 0.752 55.416 54.840 -0.294 0.000 0.850 374 L CB -0.878 40.922 42.059 -0.432 0.000 1.110 374 L HN 0.544 nan 8.230 nan 0.000 0.496 375 T N -0.062 114.409 114.554 -0.138 0.000 2.795 375 T HA -0.003 4.347 4.350 -0.000 0.000 0.314 375 T C 1.208 175.852 174.700 -0.094 0.000 1.069 375 T CA -0.098 61.941 62.100 -0.101 0.000 1.071 375 T CB 0.121 68.971 68.868 -0.030 0.000 0.988 375 T HN 0.397 nan 8.240 nan 0.000 0.543 376 F N 1.605 121.444 119.950 -0.183 0.000 2.126 376 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 376 F C 2.627 178.336 175.800 -0.151 0.000 1.096 376 F CA 1.634 59.547 58.000 -0.145 0.000 1.255 376 F CB -1.060 37.859 39.000 -0.135 0.000 0.997 376 F HN 0.776 nan 8.300 nan 0.000 0.479 377 A N 0.198 122.949 122.820 -0.116 0.000 1.917 377 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 377 A C 2.526 179.911 177.584 -0.331 0.000 1.182 377 A CA 1.885 53.776 52.037 -0.242 0.000 0.633 377 A CB -1.813 17.113 19.000 -0.123 0.000 0.819 377 A HN 0.499 nan 8.150 nan 0.000 0.448 378 G N -0.429 108.216 108.800 -0.259 0.000 2.418 378 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 378 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 378 G C 1.661 176.385 174.900 -0.294 0.000 1.158 378 G CA 1.096 46.034 45.100 -0.270 0.000 0.771 378 G HN 0.599 nan 8.290 nan 0.000 0.545 379 K N -0.027 120.176 120.400 -0.329 0.000 2.063 379 K HA -0.006 4.313 4.320 -0.000 0.000 0.208 379 K C 2.420 178.875 176.600 -0.242 0.000 1.048 379 K CA 1.053 57.182 56.287 -0.263 0.000 0.928 379 K CB -0.271 32.041 32.500 -0.314 0.000 0.713 379 K HN 0.331 nan 8.250 nan 0.000 0.442 380 I N 1.419 121.698 120.570 -0.485 0.000 2.163 380 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 380 I C 2.296 178.199 176.117 -0.356 0.000 1.085 380 I CA 1.093 62.131 61.300 -0.437 0.000 1.347 380 I CB -0.393 37.162 38.000 -0.741 0.000 1.044 380 I HN 0.211 nan 8.210 nan 0.000 0.408 381 N N 0.960 119.416 118.700 -0.407 0.000 2.069 381 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 381 N C 1.950 177.376 175.510 -0.141 0.000 1.031 381 N CA 1.442 54.327 53.050 -0.275 0.000 0.852 381 N CB -0.059 38.302 38.487 -0.210 0.000 1.018 381 N HN 0.099 nan 8.380 nan 0.000 0.423 382 R N 0.062 120.494 120.500 -0.114 0.000 2.081 382 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 382 R C 1.984 178.237 176.300 -0.079 0.000 1.131 382 R CA 0.620 56.696 56.100 -0.040 0.000 0.960 382 R CB -1.181 29.131 30.300 0.020 0.000 0.856 382 R HN 0.303 nan 8.270 nan 0.000 0.436 383 L N 0.911 122.021 121.223 -0.188 0.000 2.046 383 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 383 L C 2.229 178.765 176.870 -0.556 0.000 1.077 383 L CA 1.986 56.438 54.840 -0.648 0.000 0.747 383 L CB -0.884 40.514 42.059 -1.102 0.000 0.896 383 L HN 0.143 nan 8.230 nan 0.000 0.432 384 A N -0.420 122.268 122.820 -0.220 0.000 1.902 384 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 384 A C 2.293 179.858 177.584 -0.031 0.000 1.181 384 A CA 2.039 54.101 52.037 0.041 0.000 0.623 384 A CB -0.840 18.346 19.000 0.310 0.000 0.818 384 A HN 0.483 nan 8.150 nan 0.000 0.443 385 I N -0.883 119.659 120.570 -0.046 0.000 2.226 385 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 385 I C 2.719 178.794 176.117 -0.071 0.000 1.100 385 I CA 1.839 63.121 61.300 -0.029 0.000 1.374 385 I CB -0.213 37.777 38.000 -0.016 0.000 1.057 385 I HN 0.484 nan 8.210 nan 0.000 0.413 386 M N 0.312 119.820 119.600 -0.154 0.000 2.080 386 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 386 M C 2.304 178.457 176.300 -0.245 0.000 1.068 386 M CA 1.864 57.049 55.300 -0.191 0.000 1.109 386 M CB -0.012 32.408 32.600 -0.299 0.000 1.342 386 M HN 0.043 nan 8.290 nan 0.000 0.405 387 V N 0.439 120.105 119.914 -0.413 0.000 2.343 387 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 387 V C 2.422 178.510 176.094 -0.011 0.000 1.051 387 V CA 2.335 64.464 62.300 -0.286 0.000 1.036 387 V CB -0.959 30.687 31.823 -0.295 0.000 0.654 387 V HN 0.566 nan 8.190 nan 0.000 0.451 388 R N 0.644 121.140 120.500 -0.007 0.000 2.096 388 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 388 R C 2.264 178.593 176.300 0.047 0.000 1.127 388 R CA 1.723 57.846 56.100 0.038 0.000 0.968 388 R CB -0.820 29.505 30.300 0.041 0.000 0.861 388 R HN 0.508 nan 8.270 nan 0.000 0.440 389 G N -0.131 108.694 108.800 0.042 0.000 2.479 389 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 389 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 389 G C 1.212 176.162 174.900 0.083 0.000 1.115 389 G CA 0.927 46.061 45.100 0.057 0.000 0.757 389 G HN 0.422 nan 8.290 nan 0.000 0.560 390 N N -0.434 118.343 118.700 0.128 0.000 2.336 390 N HA 0.083 4.822 4.740 -0.000 0.000 0.189 390 N C 1.812 177.377 175.510 0.092 0.000 1.113 390 N CA -0.176 52.956 53.050 0.136 0.000 0.858 390 N CB -0.035 38.605 38.487 0.255 0.000 0.970 390 N HN 0.161 nan 8.380 nan 0.000 0.471 391 L N 0.720 121.989 121.223 0.077 0.000 1.990 391 L HA -0.082 4.258 4.340 -0.000 0.000 0.213 391 L C 2.050 178.945 176.870 0.041 0.000 1.072 391 L CA 2.130 57.005 54.840 0.059 0.000 0.755 391 L CB -1.201 40.887 42.059 0.048 0.000 0.889 391 L HN 0.192 nan 8.230 nan 0.000 0.432 392 A N -0.464 122.376 122.820 0.034 0.000 1.873 392 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 392 A C 2.466 180.061 177.584 0.019 0.000 1.193 392 A CA 2.469 54.520 52.037 0.024 0.000 0.629 392 A CB -1.377 17.635 19.000 0.020 0.000 0.826 392 A HN 0.640 nan 8.150 nan 0.000 0.447 393 A N -0.411 122.420 122.820 0.019 0.000 1.933 393 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 393 A C 2.500 180.089 177.584 0.007 0.000 1.175 393 A CA 2.119 54.161 52.037 0.007 0.000 0.628 393 A CB -1.000 17.999 19.000 -0.002 0.000 0.814 393 A HN 1.137 nan 8.150 nan 0.000 0.444 394 A N -0.665 122.167 122.820 0.021 0.000 1.933 394 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 394 A C 2.183 179.778 177.584 0.018 0.000 1.175 394 A CA 1.774 53.825 52.037 0.023 0.000 0.628 394 A CB -0.516 18.513 19.000 0.048 0.000 0.814 394 A HN 0.520 nan 8.150 nan 0.000 0.444 395 M N -0.491 119.121 119.600 0.019 0.000 2.460 395 M HA -0.104 4.375 4.480 -0.000 0.000 0.263 395 M C 1.404 177.710 176.300 0.009 0.000 1.071 395 M CA 0.817 56.126 55.300 0.014 0.000 1.096 395 M CB -0.001 32.608 32.600 0.015 0.000 1.408 395 M HN 0.379 nan 8.290 nan 0.000 0.463 396 Q N -0.684 119.120 119.800 0.006 0.000 2.320 396 Q HA 0.185 4.525 4.340 -0.000 0.000 0.201 396 Q C 1.240 177.240 176.000 -0.001 0.000 0.910 396 Q CA 0.798 56.602 55.803 0.002 0.000 0.946 396 Q CB 0.890 29.628 28.738 -0.000 0.000 1.062 396 Q HN 0.693 nan 8.270 nan 0.000 0.503 397 G N 0.880 109.681 108.800 0.000 0.000 2.179 397 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 397 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 397 G C 0.300 175.195 174.900 -0.009 0.000 0.990 397 G CA -0.343 44.756 45.100 -0.002 0.000 0.646 397 G HN 0.325 nan 8.290 nan 0.000 0.517 398 L N 1.362 122.576 121.223 -0.015 0.000 2.648 398 L HA 0.505 4.845 4.340 -0.000 0.000 0.238 398 L C 0.455 177.304 176.870 -0.036 0.000 1.316 398 L CA -0.469 54.350 54.840 -0.035 0.000 1.241 398 L CB 0.184 42.215 42.059 -0.047 0.000 1.499 398 L HN 0.253 nan 8.230 nan 0.000 0.411 399 L N 1.747 122.961 121.223 -0.015 0.000 2.275 399 L HA 0.783 5.123 4.340 -0.000 0.000 0.288 399 L C -0.129 176.746 176.870 0.008 0.000 1.046 399 L CA 0.080 54.926 54.840 0.010 0.000 0.805 399 L CB 1.295 43.369 42.059 0.026 0.000 1.193 399 L HN 0.271 nan 8.230 nan 0.000 0.426 400 A N 6.057 128.903 122.820 0.043 0.000 2.455 400 A HA 0.779 5.099 4.320 -0.000 0.000 0.300 400 A C -1.625 176.089 177.584 0.218 0.000 1.040 400 A CA -0.548 51.535 52.037 0.076 0.000 0.697 400 A CB 1.217 20.183 19.000 -0.057 0.000 1.265 400 A HN 0.681 nan 8.150 nan 0.000 0.407 401 L N 3.047 124.374 121.223 0.173 0.000 2.349 401 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 401 L C -2.531 174.425 176.870 0.144 0.000 0.996 401 L CA -2.020 52.920 54.840 0.165 0.000 0.825 401 L CB 2.608 44.748 42.059 0.134 0.000 1.243 401 L HN 0.453 nan 8.230 nan 0.000 0.412 402 P HA 0.345 nan 4.420 nan 0.000 0.281 402 P C -1.181 176.208 177.300 0.148 0.000 1.249 402 P CA -0.599 62.510 63.100 0.014 0.000 0.810 402 P CB 1.467 32.975 31.700 -0.320 0.000 1.008 403 L N 2.688 124.001 121.223 0.149 0.000 2.362 403 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 403 L C -1.352 175.640 176.870 0.204 0.000 0.998 403 L CA -0.848 54.122 54.840 0.216 0.000 0.820 403 L CB 1.397 43.550 42.059 0.157 0.000 1.270 403 L HN 0.161 nan 8.230 nan 0.000 0.415 404 L N 5.116 126.516 121.223 0.296 0.000 2.296 404 L HA 0.907 5.247 4.340 -0.000 0.000 0.286 404 L C -0.627 176.408 176.870 0.275 0.000 1.023 404 L CA -0.075 54.928 54.840 0.272 0.000 0.812 404 L CB 1.378 43.640 42.059 0.339 0.000 1.223 404 L HN 0.764 nan 8.230 nan 0.000 0.421 405 A N 3.310 126.285 122.820 0.257 0.000 2.355 405 A HA 0.967 5.287 4.320 -0.000 0.000 0.317 405 A C -0.269 177.487 177.584 0.288 0.000 1.094 405 A CA 0.126 52.308 52.037 0.241 0.000 0.764 405 A CB 1.370 20.482 19.000 0.187 0.000 1.230 405 A HN 0.978 nan 8.150 nan 0.000 0.448 406 G N -0.676 108.263 108.800 0.233 0.000 2.660 406 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 406 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 406 G C -2.126 172.789 174.900 0.025 0.000 1.432 406 G CA -0.413 44.817 45.100 0.218 0.000 0.807 406 G HN 0.942 nan 8.290 nan 0.000 0.485 407 Y N 1.041 121.318 120.300 -0.037 0.000 2.326 407 Y HA 0.503 5.053 4.550 -0.000 0.000 0.331 407 Y C -0.815 174.943 175.900 -0.236 0.000 0.962 407 Y CA -0.927 57.108 58.100 -0.109 0.000 1.167 407 Y CB 1.997 40.509 38.460 0.087 0.000 1.148 407 Y HN 0.456 nan 8.280 nan 0.000 0.463 408 D N 6.826 126.815 120.400 -0.685 0.000 2.393 408 D HA 0.064 4.704 4.640 -0.000 0.000 0.232 408 D C 1.326 177.339 176.300 -0.479 0.000 1.192 408 D CA -0.098 53.578 54.000 -0.539 0.000 0.882 408 D CB 0.408 40.891 40.800 -0.527 0.000 1.038 408 D HN 0.726 nan 8.370 nan 0.000 0.499 409 I N 1.231 121.597 120.570 -0.340 0.000 2.700 409 I HA -0.161 4.009 4.170 -0.000 0.000 0.261 409 I C 0.623 176.780 176.117 0.067 0.000 1.219 409 I CA 0.904 62.109 61.300 -0.159 0.000 1.463 409 I CB -0.272 37.574 38.000 -0.256 0.000 1.092 409 I HN 0.223 nan 8.210 nan 0.000 0.452 410 H N 1.739 120.716 119.070 -0.155 0.000 2.539 410 H HA 0.488 5.044 4.556 -0.000 0.000 0.269 410 H C 1.156 176.416 175.328 -0.115 0.000 0.980 410 H CA -0.460 55.527 56.048 -0.102 0.000 1.152 410 H CB -0.346 29.376 29.762 -0.066 0.000 1.407 410 H HN 0.433 nan 8.280 nan 0.000 0.564 411 A N 0.246 123.027 122.820 -0.064 0.000 2.445 411 A HA 0.202 4.522 4.320 -0.000 0.000 0.242 411 A C 1.425 178.961 177.584 -0.080 0.000 1.075 411 A CA 0.244 52.214 52.037 -0.113 0.000 0.777 411 A CB 0.442 19.302 19.000 -0.235 0.000 1.013 411 A HN 0.349 nan 8.150 nan 0.000 0.493 412 S N 0.312 115.974 115.700 -0.063 0.000 2.345 412 S HA -0.104 4.366 4.470 -0.000 0.000 0.220 412 S C 0.757 175.329 174.600 -0.047 0.000 1.031 412 S CA 1.593 59.766 58.200 -0.045 0.000 0.996 412 S CB -0.202 62.977 63.200 -0.035 0.000 0.882 412 S HN 0.885 nan 8.310 nan 0.000 0.445 413 D N 1.456 121.819 120.400 -0.061 0.000 2.443 413 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 413 D C -2.155 174.102 176.300 -0.072 0.000 1.097 413 D CA -2.609 51.361 54.000 -0.050 0.000 0.865 413 D CB 1.332 42.107 40.800 -0.042 0.000 1.034 413 D HN -0.081 nan 8.370 nan 0.000 0.511 414 P HA -0.144 nan 4.420 nan 0.000 0.221 414 P C 1.261 178.574 177.300 0.021 0.000 1.145 414 P CA 0.784 63.885 63.100 0.002 0.000 0.795 414 P CB 0.345 32.098 31.700 0.088 0.000 0.775 415 Q N -0.445 119.356 119.800 0.001 0.000 2.167 415 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 415 Q C 1.469 177.446 176.000 -0.038 0.000 0.970 415 Q CA 1.733 57.537 55.803 0.002 0.000 0.855 415 Q CB -0.560 28.180 28.738 0.004 0.000 0.911 415 Q HN 0.359 nan 8.270 nan 0.000 0.438 416 S N -1.775 113.881 115.700 -0.073 0.000 2.651 416 S HA 0.500 4.970 4.470 -0.000 0.000 0.246 416 S C 1.054 175.542 174.600 -0.187 0.000 1.039 416 S CA 0.130 58.271 58.200 -0.099 0.000 1.013 416 S CB 0.817 63.978 63.200 -0.064 0.000 0.861 416 S HN 0.215 nan 8.310 nan 0.000 0.485 417 A N 1.190 123.831 122.820 -0.298 0.000 2.206 417 A HA 0.531 4.851 4.320 -0.000 0.000 0.211 417 A C 1.355 178.585 177.584 -0.590 0.000 1.158 417 A CA 0.268 51.970 52.037 -0.559 0.000 0.761 417 A CB -0.851 17.560 19.000 -0.983 0.000 0.801 417 A HN 0.696 nan 8.150 nan 0.000 0.473 418 G N 0.094 108.698 108.800 -0.326 0.000 2.491 418 G HA2 0.432 4.392 3.960 -0.000 0.000 0.238 418 G HA3 0.432 4.392 3.960 -0.000 0.000 0.238 418 G C -0.108 174.658 174.900 -0.224 0.000 1.277 418 G CA -0.340 44.645 45.100 -0.192 0.000 0.851 418 G HN 0.270 nan 8.290 nan 0.000 0.573 419 R N 0.932 121.304 120.500 -0.213 0.000 2.673 419 R HA 0.479 4.819 4.340 -0.000 0.000 0.281 419 R C -1.006 175.304 176.300 0.017 0.000 0.991 419 R CA -0.731 55.254 56.100 -0.192 0.000 0.896 419 R CB 2.208 32.147 30.300 -0.601 0.000 1.201 419 R HN 0.478 nan 8.270 nan 0.000 0.457 420 I N 2.020 122.630 120.570 0.067 0.000 2.499 420 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 420 I C -0.625 175.561 176.117 0.114 0.000 1.048 420 I CA -1.037 60.331 61.300 0.114 0.000 1.062 420 I CB 2.445 40.487 38.000 0.070 0.000 1.238 420 I HN 0.091 nan 8.210 nan 0.000 0.426 421 V N 4.392 124.393 119.914 0.144 0.000 2.638 421 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 421 V C -0.099 175.967 176.094 -0.047 0.000 1.052 421 V CA -0.586 61.728 62.300 0.022 0.000 0.885 421 V CB 1.985 33.806 31.823 -0.004 0.000 0.999 421 V HN 0.845 nan 8.190 nan 0.000 0.424 422 S N 3.533 119.118 115.700 -0.191 0.000 2.638 422 S HA 0.899 5.369 4.470 -0.000 0.000 0.298 422 S C -1.060 173.313 174.600 -0.377 0.000 1.111 422 S CA -0.606 57.534 58.200 -0.100 0.000 1.027 422 S CB 1.670 64.859 63.200 -0.018 0.000 1.064 422 S HN 0.370 nan 8.310 nan 0.000 0.525 423 F N 0.585 120.564 119.950 0.048 0.000 2.565 423 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 423 F C -0.114 175.702 175.800 0.028 0.000 1.091 423 F CA -0.846 57.182 58.000 0.046 0.000 0.915 423 F CB 1.883 40.883 39.000 0.001 0.000 1.208 423 F HN 0.761 nan 8.300 nan 0.000 0.453 424 D N 0.891 121.400 120.400 0.182 0.000 2.440 424 D HA 0.517 5.157 4.640 -0.000 0.000 0.258 424 D C 0.689 177.061 176.300 0.120 0.000 1.092 424 D CA -0.686 53.382 54.000 0.112 0.000 1.016 424 D CB 1.187 42.015 40.800 0.047 0.000 1.141 424 D HN 0.529 nan 8.370 nan 0.000 0.552 425 A N -0.163 122.710 122.820 0.087 0.000 2.121 425 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 425 A C 1.865 179.495 177.584 0.076 0.000 1.154 425 A CA 1.469 53.557 52.037 0.086 0.000 0.679 425 A CB -0.981 18.059 19.000 0.068 0.000 0.795 425 A HN 0.670 nan 8.150 nan 0.000 0.458 426 A N -2.119 120.740 122.820 0.065 0.000 2.308 426 A HA 0.457 4.777 4.320 -0.000 0.000 0.217 426 A C 1.606 179.233 177.584 0.071 0.000 1.216 426 A CA 1.029 53.099 52.037 0.054 0.000 0.864 426 A CB -0.582 18.438 19.000 0.032 0.000 0.902 426 A HN 1.735 nan 8.150 nan 0.000 0.499 427 G N -1.561 107.302 108.800 0.106 0.000 2.176 427 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.232 427 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.232 427 G C 0.723 175.762 174.900 0.232 0.000 0.986 427 G CA 0.085 45.281 45.100 0.160 0.000 0.643 427 G HN 1.390 nan 8.290 nan 0.000 0.522 428 G N 0.408 109.281 108.800 0.121 0.000 2.432 428 G HA2 0.464 4.424 3.960 -0.000 0.000 0.239 428 G HA3 0.464 4.424 3.960 -0.000 0.000 0.239 428 G C 0.470 175.402 174.900 0.053 0.000 1.291 428 G CA 0.400 45.499 45.100 -0.001 0.000 0.863 428 G HN 1.099 nan 8.290 nan 0.000 0.560 429 W N 1.136 122.339 121.300 -0.162 0.000 2.950 429 W HA 0.644 5.304 4.660 -0.000 0.000 0.340 429 W C -1.341 174.985 176.519 -0.322 0.000 1.139 429 W CA -1.538 55.547 57.345 -0.433 0.000 1.188 429 W CB 1.486 30.615 29.460 -0.551 0.000 1.426 429 W HN 0.497 nan 8.180 nan 0.000 0.531 430 N N 1.481 120.115 118.700 -0.110 0.000 2.397 430 N HA 0.410 5.150 4.740 -0.000 0.000 0.291 430 N C -1.629 173.900 175.510 0.031 0.000 1.065 430 N CA -0.514 52.492 53.050 -0.074 0.000 0.884 430 N CB 1.891 40.293 38.487 -0.143 0.000 1.551 430 N HN 0.451 nan 8.380 nan 0.000 0.487 431 I N 1.964 122.620 120.570 0.144 0.000 2.363 431 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 431 I C 0.496 176.628 176.117 0.025 0.000 1.075 431 I CA -0.360 61.008 61.300 0.113 0.000 1.333 431 I CB 0.538 38.643 38.000 0.175 0.000 1.415 431 I HN 0.556 nan 8.210 nan 0.000 0.502 432 E N 6.280 126.477 120.200 -0.005 0.000 2.376 432 E HA -0.001 4.349 4.350 -0.000 0.000 0.266 432 E C 0.087 176.650 176.600 -0.062 0.000 1.009 432 E CA 0.593 56.959 56.400 -0.056 0.000 0.902 432 E CB 0.568 30.223 29.700 -0.075 0.000 0.972 432 E HN 0.519 nan 8.360 nan 0.000 0.439 433 E N 3.440 123.589 120.200 -0.085 0.000 2.583 433 E HA 0.083 4.433 4.350 -0.000 0.000 0.213 433 E C 0.047 176.589 176.600 -0.097 0.000 0.989 433 E CA 0.036 56.394 56.400 -0.071 0.000 0.991 433 E CB 0.557 30.226 29.700 -0.051 0.000 1.040 433 E HN 0.569 nan 8.360 nan 0.000 0.481 434 E N -0.133 119.959 120.200 -0.181 0.000 2.498 434 E HA 0.124 4.474 4.350 -0.000 0.000 0.203 434 E C 0.994 177.377 176.600 -0.360 0.000 1.013 434 E CA 0.269 56.519 56.400 -0.250 0.000 0.927 434 E CB 1.135 30.627 29.700 -0.347 0.000 1.012 434 E HN 0.328 nan 8.360 nan 0.000 0.482 435 G N 1.301 109.928 108.800 -0.289 0.000 2.238 435 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 435 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 435 G C -0.134 174.586 174.900 -0.299 0.000 0.996 435 G CA 0.298 45.248 45.100 -0.250 0.000 0.632 435 G HN 0.293 nan 8.290 nan 0.000 0.503 436 Y N -1.610 118.491 120.300 -0.332 0.000 2.689 436 Y HA 0.867 5.417 4.550 -0.000 0.000 0.333 436 Y C -0.742 175.090 175.900 -0.114 0.000 1.208 436 Y CA -1.120 56.849 58.100 -0.219 0.000 1.055 436 Y CB 0.999 39.276 38.460 -0.305 0.000 1.304 436 Y HN 0.492 nan 8.280 nan 0.000 0.455 437 Q N 1.402 121.305 119.800 0.172 0.000 2.633 437 Q HA 0.875 5.215 4.340 -0.000 0.000 0.289 437 Q C -2.112 173.974 176.000 0.144 0.000 0.940 437 Q CA -0.121 55.746 55.803 0.108 0.000 0.785 437 Q CB 2.508 31.262 28.738 0.027 0.000 1.467 437 Q HN 1.443 nan 8.270 nan 0.000 0.401 438 A N 0.752 123.637 122.820 0.109 0.000 2.594 438 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 438 A C -1.741 175.887 177.584 0.074 0.000 1.071 438 A CA -0.234 51.860 52.037 0.096 0.000 0.685 438 A CB 1.832 20.889 19.000 0.095 0.000 1.285 438 A HN 0.801 nan 8.150 nan 0.000 0.405 439 V N 0.567 120.526 119.914 0.074 0.000 3.007 439 V HA 0.936 5.056 4.120 -0.000 0.000 0.311 439 V C 0.272 176.402 176.094 0.061 0.000 1.120 439 V CA 1.082 63.422 62.300 0.067 0.000 0.980 439 V CB 1.876 33.750 31.823 0.085 0.000 1.033 439 V HN 2.856 nan 8.190 nan 0.000 0.429 440 G N 3.193 112.023 108.800 0.051 0.000 2.408 440 G HA2 0.009 3.969 3.960 -0.000 0.000 0.682 440 G HA3 0.009 3.969 3.960 -0.000 0.000 0.682 440 G C 0.563 175.489 174.900 0.043 0.000 1.303 440 G CA 0.365 45.495 45.100 0.049 0.000 0.966 440 G HN 1.983 nan 8.290 nan 0.000 0.560 441 S N -1.305 114.425 115.700 0.051 0.000 2.440 441 S HA 0.148 4.618 4.470 -0.000 0.000 0.238 441 S C 1.952 176.615 174.600 0.104 0.000 1.010 441 S CA 2.001 60.238 58.200 0.062 0.000 0.972 441 S CB 0.031 63.270 63.200 0.065 0.000 0.774 441 S HN 2.165 nan 8.310 nan 0.000 0.501 442 G N 0.904 109.779 108.800 0.125 0.000 3.575 442 G HA2 0.292 4.252 3.960 -0.000 0.000 0.273 442 G HA3 0.292 4.252 3.960 -0.000 0.000 0.273 442 G C 1.126 176.108 174.900 0.137 0.000 1.053 442 G CA 0.291 45.535 45.100 0.240 0.000 0.803 442 G HN 0.606 nan 8.290 nan 0.000 0.528 443 S N 0.362 116.083 115.700 0.035 0.000 2.399 443 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 443 S C 2.140 176.717 174.600 -0.038 0.000 1.022 443 S CA 0.734 58.944 58.200 0.017 0.000 0.983 443 S CB -0.186 63.023 63.200 0.016 0.000 0.803 443 S HN 0.113 nan 8.310 nan 0.000 0.480 444 L N 0.306 121.415 121.223 -0.190 0.000 2.072 444 L HA 0.186 4.526 4.340 -0.000 0.000 0.205 444 L C 2.271 179.003 176.870 -0.231 0.000 1.079 444 L CA 1.432 56.107 54.840 -0.275 0.000 0.752 444 L CB -1.010 40.770 42.059 -0.464 0.000 0.906 444 L HN 0.251 nan 8.230 nan 0.000 0.436 445 F N -0.563 119.400 119.950 0.022 0.000 2.186 445 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 445 F C 2.476 178.285 175.800 0.016 0.000 1.090 445 F CA 0.892 58.901 58.000 0.016 0.000 1.307 445 F CB -1.380 37.625 39.000 0.008 0.000 1.019 445 F HN 0.035 nan 8.300 nan 0.000 0.489 446 A N 0.097 123.026 122.820 0.181 0.000 1.898 446 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 446 A C 2.242 179.850 177.584 0.039 0.000 1.181 446 A CA 1.544 53.643 52.037 0.104 0.000 0.620 446 A CB -0.597 18.460 19.000 0.094 0.000 0.819 446 A HN 0.319 nan 8.150 nan 0.000 0.442 447 K N -0.306 120.125 120.400 0.052 0.000 2.155 447 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 447 K C 2.204 178.831 176.600 0.045 0.000 1.052 447 K CA 1.213 57.545 56.287 0.075 0.000 0.948 447 K CB -0.084 32.511 32.500 0.158 0.000 0.728 447 K HN 0.401 nan 8.250 nan 0.000 0.448 448 S N 0.344 116.074 115.700 0.049 0.000 2.428 448 S HA -0.099 4.371 4.470 -0.000 0.000 0.230 448 S C 1.936 176.556 174.600 0.033 0.000 1.014 448 S CA 1.047 59.279 58.200 0.054 0.000 0.957 448 S CB -0.031 63.211 63.200 0.070 0.000 0.784 448 S HN 0.287 nan 8.310 nan 0.000 0.499 449 S N 1.392 117.107 115.700 0.026 0.000 2.357 449 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 449 S C 1.923 176.482 174.600 -0.068 0.000 1.031 449 S CA 0.920 59.126 58.200 0.010 0.000 0.982 449 S CB -0.301 62.924 63.200 0.042 0.000 0.853 449 S HN 0.427 nan 8.310 nan 0.000 0.458 450 M N 1.052 120.534 119.600 -0.197 0.000 2.159 450 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 450 M C 2.328 178.383 176.300 -0.409 0.000 1.063 450 M CA 1.442 56.485 55.300 -0.429 0.000 1.110 450 M CB -0.385 31.664 32.600 -0.918 0.000 1.374 450 M HN 0.322 nan 8.290 nan 0.000 0.411 451 K N 0.528 120.777 120.400 -0.252 0.000 2.113 451 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 451 K C 1.798 178.436 176.600 0.063 0.000 1.047 451 K CA 1.317 57.627 56.287 0.038 0.000 0.928 451 K CB 0.149 32.718 32.500 0.115 0.000 0.716 451 K HN 0.162 nan 8.250 nan 0.000 0.446 452 K N 0.095 120.510 120.400 0.025 0.000 2.262 452 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 452 K C 1.933 178.556 176.600 0.039 0.000 1.049 452 K CA 0.629 56.940 56.287 0.040 0.000 0.979 452 K CB 0.261 32.780 32.500 0.032 0.000 0.773 452 K HN 0.249 nan 8.250 nan 0.000 0.474 453 L N -0.679 120.559 121.223 0.024 0.000 2.513 453 L HA 0.055 4.395 4.340 -0.000 0.000 0.222 453 L C 2.056 178.965 176.870 0.066 0.000 1.096 453 L CA 0.088 54.945 54.840 0.029 0.000 0.857 453 L CB -0.253 41.812 42.059 0.010 0.000 1.026 453 L HN -0.010 nan 8.230 nan 0.000 0.469 454 Y N 1.715 121.986 120.300 -0.048 0.000 2.333 454 Y HA -0.270 4.280 4.550 0.000 0.000 0.290 454 Y C 2.788 178.715 175.900 0.044 0.000 1.144 454 Y CA 1.207 59.307 58.100 0.000 0.000 1.228 454 Y CB -0.213 38.281 38.460 0.056 0.000 0.985 454 Y HN 0.264 nan 8.280 nan 0.000 0.542 455 S N -0.811 114.885 115.700 -0.006 0.000 2.469 455 S HA -0.216 4.254 4.470 -0.000 0.000 0.238 455 S C 1.544 176.084 174.600 -0.100 0.000 0.998 455 S CA 1.253 59.410 58.200 -0.070 0.000 0.957 455 S CB -0.474 62.730 63.200 0.006 0.000 0.764 455 S HN 0.680 nan 8.310 nan 0.000 0.514 456 Q N 0.600 120.351 119.800 -0.081 0.000 2.425 456 Q HA 0.220 4.560 4.340 -0.000 0.000 0.204 456 Q C -0.354 175.590 176.000 -0.092 0.000 0.933 456 Q CA 0.065 55.828 55.803 -0.067 0.000 0.939 456 Q CB 0.199 28.914 28.738 -0.037 0.000 1.044 456 Q HN 0.409 nan 8.270 nan 0.000 0.513 457 V N 1.896 121.711 119.914 -0.167 0.000 2.427 457 V HA 0.035 4.155 4.120 -0.000 0.000 0.268 457 V C 1.021 177.044 176.094 -0.119 0.000 1.046 457 V CA 0.814 63.025 62.300 -0.148 0.000 0.970 457 V CB 0.906 32.610 31.823 -0.199 0.000 1.001 457 V HN 0.362 nan 8.190 nan 0.000 0.476 458 T N -0.849 113.677 114.554 -0.047 0.000 3.009 458 T HA 0.265 4.615 4.350 -0.000 0.000 0.267 458 T C -0.002 174.724 174.700 0.042 0.000 0.942 458 T CA 0.257 62.351 62.100 -0.011 0.000 0.883 458 T CB 0.345 69.200 68.868 -0.022 0.000 1.192 458 T HN 0.697 nan 8.240 nan 0.000 0.524 459 D N -0.815 119.597 120.400 0.021 0.000 2.713 459 D HA 0.406 5.046 4.640 -0.000 0.000 0.306 459 D C 1.289 177.387 176.300 -0.337 0.000 1.299 459 D CA -0.190 53.814 54.000 0.006 0.000 0.823 459 D CB 0.585 41.372 40.800 -0.021 0.000 1.353 459 D HN -0.022 nan 8.370 nan 0.000 0.447 460 G N -0.526 107.872 108.800 -0.670 0.000 2.422 460 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 460 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 460 G C 0.958 175.536 174.900 -0.537 0.000 1.146 460 G CA 1.074 45.440 45.100 -1.223 0.000 0.769 460 G HN 0.559 nan 8.290 nan 0.000 0.547 461 D N 0.710 120.934 120.400 -0.292 0.000 2.084 461 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 461 D C 2.999 179.213 176.300 -0.144 0.000 0.985 461 D CA 1.633 55.529 54.000 -0.174 0.000 0.826 461 D CB -0.138 40.593 40.800 -0.114 0.000 0.978 461 D HN 0.405 nan 8.370 nan 0.000 0.456 462 S N -0.278 115.344 115.700 -0.129 0.000 2.402 462 S HA -0.054 4.416 4.470 -0.000 0.000 0.229 462 S C 2.246 176.801 174.600 -0.074 0.000 1.021 462 S CA 1.313 59.461 58.200 -0.087 0.000 0.974 462 S CB -0.780 62.379 63.200 -0.069 0.000 0.800 462 S HN 0.242 nan 8.310 nan 0.000 0.484 463 G N 2.051 110.782 108.800 -0.115 0.000 2.440 463 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 463 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 463 G C 1.364 176.253 174.900 -0.019 0.000 1.154 463 G CA 1.049 46.129 45.100 -0.034 0.000 0.767 463 G HN 0.472 nan 8.290 nan 0.000 0.552 464 L N 0.611 121.781 121.223 -0.088 0.000 2.046 464 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 464 L C 2.738 179.595 176.870 -0.022 0.000 1.077 464 L CA 2.194 57.007 54.840 -0.045 0.000 0.747 464 L CB -0.606 41.407 42.059 -0.076 0.000 0.896 464 L HN 0.262 nan 8.230 nan 0.000 0.432 465 R N -1.091 119.385 120.500 -0.039 0.000 2.073 465 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 465 R C 2.074 178.369 176.300 -0.007 0.000 1.134 465 R CA 1.943 58.025 56.100 -0.030 0.000 0.952 465 R CB -0.349 29.925 30.300 -0.044 0.000 0.850 465 R HN 0.340 nan 8.270 nan 0.000 0.433 466 V N 1.070 120.987 119.914 0.006 0.000 2.407 466 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 466 V C 2.472 178.589 176.094 0.038 0.000 1.055 466 V CA 1.873 64.188 62.300 0.025 0.000 1.049 466 V CB -0.651 31.204 31.823 0.052 0.000 0.662 466 V HN 0.563 nan 8.190 nan 0.000 0.455 467 A N -0.302 122.549 122.820 0.051 0.000 1.933 467 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 467 A C 2.353 179.974 177.584 0.062 0.000 1.175 467 A CA 2.027 54.101 52.037 0.062 0.000 0.628 467 A CB -0.559 18.487 19.000 0.076 0.000 0.814 467 A HN 0.359 nan 8.150 nan 0.000 0.444 468 V N -0.304 119.642 119.914 0.053 0.000 2.453 468 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 468 V C 2.426 178.578 176.094 0.096 0.000 1.048 468 V CA 2.099 64.441 62.300 0.071 0.000 1.049 468 V CB -0.603 31.248 31.823 0.047 0.000 0.672 468 V HN 0.745 nan 8.190 nan 0.000 0.457 469 E N 0.275 120.512 120.200 0.061 0.000 2.150 469 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 469 E C 2.249 178.921 176.600 0.120 0.000 0.985 469 E CA 1.080 57.525 56.400 0.074 0.000 0.814 469 E CB -0.178 29.531 29.700 0.014 0.000 0.752 469 E HN 0.567 nan 8.360 nan 0.000 0.466 470 A N 0.872 123.740 122.820 0.080 0.000 1.902 470 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 470 A C 2.132 179.776 177.584 0.101 0.000 1.181 470 A CA 1.056 53.135 52.037 0.071 0.000 0.623 470 A CB -0.585 18.433 19.000 0.030 0.000 0.818 470 A HN 0.300 nan 8.150 nan 0.000 0.443 471 L N -2.393 118.896 121.223 0.110 0.000 2.156 471 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 471 L C 2.541 179.479 176.870 0.113 0.000 1.095 471 L CA 1.427 56.330 54.840 0.105 0.000 0.770 471 L CB -0.507 41.612 42.059 0.100 0.000 0.914 471 L HN 0.598 nan 8.230 nan 0.000 0.439 472 Y N 1.013 121.331 120.300 0.030 0.000 2.200 472 Y HA -0.275 4.276 4.550 0.000 0.000 0.290 472 Y C 2.301 178.204 175.900 0.004 0.000 1.137 472 Y CA 1.715 59.827 58.100 0.019 0.000 1.163 472 Y CB -0.015 38.458 38.460 0.022 0.000 0.988 472 Y HN 0.202 nan 8.280 nan 0.000 0.518 473 D N -0.165 120.326 120.400 0.151 0.000 2.178 473 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 473 D C 2.193 178.483 176.300 -0.018 0.000 0.974 473 D CA 1.172 55.207 54.000 0.059 0.000 0.841 473 D CB -0.337 40.530 40.800 0.112 0.000 0.953 473 D HN 0.485 nan 8.370 nan 0.000 0.478 474 A N 0.967 123.811 122.820 0.040 0.000 1.930 474 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 474 A C 2.263 179.821 177.584 -0.045 0.000 1.175 474 A CA 1.828 53.911 52.037 0.077 0.000 0.627 474 A CB -0.396 18.678 19.000 0.122 0.000 0.815 474 A HN 0.225 nan 8.150 nan 0.000 0.443 475 A N -0.597 122.160 122.820 -0.106 0.000 2.016 475 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 475 A C 1.779 179.216 177.584 -0.244 0.000 1.162 475 A CA 1.660 53.602 52.037 -0.159 0.000 0.662 475 A CB -0.436 18.461 19.000 -0.172 0.000 0.812 475 A HN 0.437 nan 8.150 nan 0.000 0.450 476 D N 0.078 120.291 120.400 -0.311 0.000 2.178 476 D HA -0.114 4.525 4.640 -0.000 0.000 0.201 476 D C 0.821 176.941 176.300 -0.301 0.000 0.980 476 D CA 1.361 55.177 54.000 -0.307 0.000 0.842 476 D CB 0.005 40.639 40.800 -0.276 0.000 0.948 476 D HN 0.388 nan 8.370 nan 0.000 0.472 477 D N -0.941 119.202 120.400 -0.429 0.000 2.417 477 D HA 0.047 4.687 4.640 -0.000 0.000 0.207 477 D C -0.360 175.556 176.300 -0.640 0.000 1.075 477 D CA 0.083 53.660 54.000 -0.704 0.000 0.851 477 D CB 0.551 40.519 40.800 -1.386 0.000 0.976 477 D HN 0.178 nan 8.370 nan 0.000 0.505 478 D N -0.058 120.134 120.400 -0.347 0.000 2.505 478 D HA 0.075 4.715 4.640 -0.000 0.000 0.250 478 D C 1.137 177.399 176.300 -0.064 0.000 1.164 478 D CA -0.433 53.510 54.000 -0.094 0.000 0.870 478 D CB 1.485 42.351 40.800 0.110 0.000 1.160 478 D HN -0.191 nan 8.370 nan 0.000 0.549 479 S N 2.494 118.166 115.700 -0.048 0.000 2.474 479 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 479 S C 1.740 176.326 174.600 -0.024 0.000 0.997 479 S CA 0.645 58.819 58.200 -0.044 0.000 0.949 479 S CB -0.080 63.099 63.200 -0.036 0.000 0.766 479 S HN 0.435 nan 8.310 nan 0.000 0.517 480 A N 0.682 123.502 122.820 -0.000 0.000 2.238 480 A HA 0.339 4.659 4.320 -0.000 0.000 0.208 480 A C 0.886 178.474 177.584 0.007 0.000 1.177 480 A CA 0.250 52.291 52.037 0.008 0.000 0.804 480 A CB -0.258 18.756 19.000 0.023 0.000 0.823 480 A HN 0.448 nan 8.150 nan 0.000 0.482 481 T N 0.233 114.786 114.554 -0.000 0.000 2.823 481 T HA 0.539 4.889 4.350 -0.000 0.000 0.279 481 T C 0.257 174.936 174.700 -0.034 0.000 0.998 481 T CA -0.018 62.081 62.100 -0.003 0.000 0.994 481 T CB 1.603 70.482 68.868 0.018 0.000 0.960 481 T HN 0.307 nan 8.240 nan 0.000 0.448 482 G N 1.264 110.045 108.800 -0.031 0.000 2.356 482 G HA2 0.574 4.534 3.960 -0.000 0.000 0.298 482 G HA3 0.574 4.534 3.960 -0.000 0.000 0.298 482 G C 0.336 175.201 174.900 -0.058 0.000 1.145 482 G CA -0.614 44.455 45.100 -0.051 0.000 0.850 482 G HN 0.868 nan 8.290 nan 0.000 0.487 483 G N 1.212 109.957 108.800 -0.092 0.000 2.557 483 G HA2 0.585 4.545 3.960 -0.000 0.000 0.292 483 G HA3 0.585 4.545 3.960 -0.000 0.000 0.292 483 G C -2.445 172.422 174.900 -0.056 0.000 1.237 483 G CA -1.133 43.912 45.100 -0.093 0.000 0.978 483 G HN 0.522 nan 8.290 nan 0.000 0.498 484 P HA 0.110 nan 4.420 nan 0.000 0.264 484 P C -0.828 176.344 177.300 -0.213 0.000 1.193 484 P CA 0.084 63.139 63.100 -0.076 0.000 0.763 484 P CB 0.748 32.557 31.700 0.180 0.000 0.810 485 D N 3.410 123.551 120.400 -0.431 0.000 2.467 485 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 485 D C 0.602 176.676 176.300 -0.377 0.000 1.103 485 D CA -0.338 53.473 54.000 -0.314 0.000 0.886 485 D CB 0.524 41.179 40.800 -0.241 0.000 1.025 485 D HN -0.017 nan 8.370 nan 0.000 0.514 486 L N 3.806 124.917 121.223 -0.187 0.000 2.240 486 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 486 L C 2.348 179.196 176.870 -0.038 0.000 1.106 486 L CA 0.726 55.526 54.840 -0.067 0.000 0.793 486 L CB -0.408 41.672 42.059 0.036 0.000 0.927 486 L HN 0.339 nan 8.230 nan 0.000 0.446 487 V N -0.604 119.278 119.914 -0.054 0.000 2.307 487 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 487 V C 2.505 178.577 176.094 -0.037 0.000 1.045 487 V CA 1.629 63.910 62.300 -0.032 0.000 1.024 487 V CB -0.441 31.363 31.823 -0.032 0.000 0.651 487 V HN 0.391 nan 8.190 nan 0.000 0.449 488 R N -0.242 120.216 120.500 -0.070 0.000 2.246 488 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 488 R C 1.445 177.711 176.300 -0.056 0.000 0.984 488 R CA 0.662 56.727 56.100 -0.059 0.000 1.015 488 R CB 0.069 30.326 30.300 -0.072 0.000 0.930 488 R HN 0.592 nan 8.270 nan 0.000 0.475 489 G N 1.983 110.719 108.800 -0.107 0.000 2.289 489 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 489 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 489 G C -0.139 174.701 174.900 -0.099 0.000 1.089 489 G CA -0.113 44.969 45.100 -0.029 0.000 0.939 489 G HN 0.217 nan 8.290 nan 0.000 0.499 490 I N -0.476 119.839 120.570 -0.426 0.000 2.406 490 I HA 0.716 4.886 4.170 -0.000 0.000 0.290 490 I C 0.015 175.777 176.117 -0.591 0.000 0.999 490 I CA -1.009 60.120 61.300 -0.284 0.000 1.124 490 I CB 1.267 39.170 38.000 -0.162 0.000 1.289 490 I HN 0.021 nan 8.210 nan 0.000 0.441 491 F N 5.166 125.124 119.950 0.013 0.000 2.631 491 F HA 0.594 5.121 4.527 0.000 0.000 0.328 491 F C -2.303 173.506 175.800 0.014 0.000 1.067 491 F CA -2.468 55.543 58.000 0.019 0.000 0.969 491 F CB 0.963 39.974 39.000 0.019 0.000 1.332 491 F HN 0.175 nan 8.300 nan 0.000 0.490 492 P HA 0.121 nan 4.420 nan 0.000 0.268 492 P C -0.522 176.841 177.300 0.106 0.000 1.208 492 P CA -0.178 62.994 63.100 0.121 0.000 0.777 492 P CB 0.426 32.196 31.700 0.117 0.000 0.875 493 T N -1.130 113.457 114.554 0.055 0.000 2.943 493 T HA 0.801 5.151 4.350 -0.000 0.000 0.284 493 T C -0.530 174.186 174.700 0.027 0.000 1.015 493 T CA -0.771 61.350 62.100 0.034 0.000 1.042 493 T CB 1.380 70.248 68.868 -0.001 0.000 1.055 493 T HN 0.451 nan 8.240 nan 0.000 0.500 494 A N 1.190 124.025 122.820 0.024 0.000 2.572 494 A HA 0.738 5.058 4.320 -0.000 0.000 0.295 494 A C -1.152 176.452 177.584 0.033 0.000 1.072 494 A CA -0.812 51.244 52.037 0.032 0.000 0.691 494 A CB 1.855 20.875 19.000 0.033 0.000 1.291 494 A HN 0.889 nan 8.150 nan 0.000 0.404 495 V N 2.419 122.363 119.914 0.051 0.000 2.656 495 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 495 V C -0.532 175.613 176.094 0.084 0.000 1.051 495 V CA -0.371 61.965 62.300 0.060 0.000 0.893 495 V CB 1.773 33.638 31.823 0.071 0.000 0.999 495 V HN 0.768 nan 8.190 nan 0.000 0.426 496 I N 5.178 125.796 120.570 0.080 0.000 2.441 496 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 496 I C -0.891 175.293 176.117 0.112 0.000 0.994 496 I CA -0.550 60.825 61.300 0.124 0.000 1.144 496 I CB 1.970 40.029 38.000 0.098 0.000 1.314 496 I HN 0.457 nan 8.210 nan 0.000 0.445 497 I N 5.401 126.063 120.570 0.154 0.000 2.447 497 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 497 I C -0.973 175.176 176.117 0.053 0.000 1.023 497 I CA -0.527 60.832 61.300 0.099 0.000 1.083 497 I CB 1.752 39.845 38.000 0.155 0.000 1.245 497 I HN 0.544 nan 8.210 nan 0.000 0.434 498 D N 4.728 125.059 120.400 -0.115 0.000 2.904 498 D HA 0.461 5.101 4.640 -0.000 0.000 0.290 498 D C 0.909 176.700 176.300 -0.847 0.000 1.180 498 D CA -0.477 53.267 54.000 -0.427 0.000 1.065 498 D CB 0.630 41.341 40.800 -0.148 0.000 1.386 498 D HN 0.340 nan 8.370 nan 0.000 0.599 499 A N -0.655 121.643 122.820 -0.870 0.000 2.019 499 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 499 A C 1.206 178.753 177.584 -0.061 0.000 1.164 499 A CA 1.595 53.311 52.037 -0.535 0.000 0.644 499 A CB -0.756 18.139 19.000 -0.174 0.000 0.805 499 A HN 0.503 nan 8.150 nan 0.000 0.449 500 D N -0.753 119.590 120.400 -0.094 0.000 2.340 500 D HA 0.349 4.989 4.640 -0.000 0.000 0.220 500 D C 1.092 177.304 176.300 -0.147 0.000 1.039 500 D CA 1.247 55.219 54.000 -0.047 0.000 0.866 500 D CB 0.140 40.912 40.800 -0.047 0.000 0.913 500 D HN 0.612 nan 8.370 nan 0.000 0.523 501 G N 0.410 109.057 108.800 -0.256 0.000 2.592 501 G HA2 0.105 4.065 3.960 -0.000 0.000 0.684 501 G HA3 0.105 4.065 3.960 -0.000 0.000 0.684 501 G C -0.632 174.101 174.900 -0.277 0.000 1.291 501 G CA -0.511 44.233 45.100 -0.594 0.000 0.891 501 G HN 0.340 nan 8.290 nan 0.000 0.544 502 A N -0.687 121.983 122.820 -0.250 0.000 2.328 502 A HA 0.862 5.182 4.320 -0.000 0.000 0.284 502 A C 0.648 178.197 177.584 -0.058 0.000 1.160 502 A CA 0.449 52.438 52.037 -0.080 0.000 0.818 502 A CB 0.588 19.573 19.000 -0.025 0.000 1.087 502 A HN 2.395 nan 8.150 nan 0.000 0.504 503 V N 0.159 120.063 119.914 -0.017 0.000 2.925 503 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 503 V C -0.826 175.276 176.094 0.012 0.000 1.104 503 V CA -1.178 61.117 62.300 -0.009 0.000 0.954 503 V CB 1.963 33.775 31.823 -0.017 0.000 1.022 503 V HN 0.731 nan 8.190 nan 0.000 0.427 504 D N 2.398 122.807 120.400 0.014 0.000 2.390 504 D HA 0.319 4.959 4.640 -0.000 0.000 0.249 504 D C 0.049 176.355 176.300 0.010 0.000 1.144 504 D CA 0.257 54.268 54.000 0.019 0.000 0.880 504 D CB 1.977 42.790 40.800 0.023 0.000 1.182 504 D HN 0.548 nan 8.370 nan 0.000 0.451 505 V N 4.918 124.838 119.914 0.010 0.000 2.555 505 V HA 0.125 4.245 4.120 -0.000 0.000 0.286 505 V C -1.830 174.259 176.094 -0.009 0.000 1.044 505 V CA -1.295 61.003 62.300 -0.003 0.000 1.026 505 V CB 0.772 32.593 31.823 -0.004 0.000 0.981 505 V HN 0.418 nan 8.190 nan 0.000 0.480 506 P HA 0.060 nan 4.420 nan 0.000 0.268 506 P C 0.904 178.179 177.300 -0.042 0.000 1.204 506 P CA -0.000 63.085 63.100 -0.025 0.000 0.768 506 P CB 0.588 32.269 31.700 -0.033 0.000 0.842 507 E N 2.489 122.671 120.200 -0.030 0.000 2.114 507 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 507 E C 1.545 178.047 176.600 -0.165 0.000 1.008 507 E CA 2.024 58.393 56.400 -0.051 0.000 0.810 507 E CB -0.138 29.571 29.700 0.015 0.000 0.739 507 E HN 0.522 nan 8.360 nan 0.000 0.456 508 S N 0.255 115.878 115.700 -0.128 0.000 2.383 508 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 508 S C 2.101 176.589 174.600 -0.188 0.000 1.030 508 S CA 1.283 59.386 58.200 -0.162 0.000 1.002 508 S CB -0.391 62.753 63.200 -0.093 0.000 0.829 508 S HN 0.279 nan 8.310 nan 0.000 0.467 509 R N 0.739 121.155 120.500 -0.140 0.000 2.090 509 R HA 0.178 4.518 4.340 -0.000 0.000 0.228 509 R C 2.251 178.459 176.300 -0.154 0.000 1.110 509 R CA 1.345 57.370 56.100 -0.125 0.000 0.973 509 R CB -0.371 29.878 30.300 -0.085 0.000 0.869 509 R HN 0.517 nan 8.270 nan 0.000 0.440 510 I N 0.488 120.954 120.570 -0.173 0.000 2.252 510 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 510 I C 2.491 178.407 176.117 -0.336 0.000 1.102 510 I CA 1.167 62.366 61.300 -0.169 0.000 1.385 510 I CB -0.324 37.629 38.000 -0.080 0.000 1.064 510 I HN 0.252 nan 8.210 nan 0.000 0.414 511 A N 0.375 122.772 122.820 -0.705 0.000 1.908 511 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 511 A C 2.328 179.654 177.584 -0.431 0.000 1.181 511 A CA 2.175 53.518 52.037 -1.155 0.000 0.627 511 A CB -0.715 17.499 19.000 -1.310 0.000 0.818 511 A HN 0.526 nan 8.150 nan 0.000 0.445 512 E N -0.732 119.299 120.200 -0.281 0.000 2.051 512 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 512 E C 1.838 178.370 176.600 -0.113 0.000 0.991 512 E CA 1.192 57.500 56.400 -0.153 0.000 0.799 512 E CB -0.164 29.462 29.700 -0.123 0.000 0.748 512 E HN 0.357 nan 8.360 nan 0.000 0.449 513 L N 1.067 122.221 121.223 -0.114 0.000 2.012 513 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 513 L C 2.529 179.358 176.870 -0.069 0.000 1.073 513 L CA 2.065 56.856 54.840 -0.081 0.000 0.748 513 L CB -1.425 40.594 42.059 -0.067 0.000 0.891 513 L HN 0.235 nan 8.230 nan 0.000 0.431 514 A N -0.803 121.995 122.820 -0.036 0.000 1.908 514 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 514 A C 2.496 180.078 177.584 -0.002 0.000 1.181 514 A CA 1.880 53.940 52.037 0.038 0.000 0.627 514 A CB -0.495 18.660 19.000 0.258 0.000 0.818 514 A HN 0.367 nan 8.150 nan 0.000 0.445 515 R N -0.733 119.770 120.500 0.005 0.000 2.081 515 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 515 R C 2.507 178.781 176.300 -0.043 0.000 1.131 515 R CA 1.202 57.303 56.100 0.002 0.000 0.960 515 R CB -0.444 29.858 30.300 0.004 0.000 0.856 515 R HN 0.529 nan 8.270 nan 0.000 0.436 516 A N 1.098 123.881 122.820 -0.063 0.000 1.877 516 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 516 A C 2.133 179.653 177.584 -0.107 0.000 1.186 516 A CA 1.303 53.296 52.037 -0.073 0.000 0.620 516 A CB -0.521 18.437 19.000 -0.069 0.000 0.822 516 A HN 0.195 nan 8.150 nan 0.000 0.443 517 I N -0.359 120.115 120.570 -0.160 0.000 2.163 517 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 517 I C 2.358 178.292 176.117 -0.304 0.000 1.085 517 I CA 1.472 62.610 61.300 -0.270 0.000 1.347 517 I CB -0.348 37.395 38.000 -0.428 0.000 1.044 517 I HN 0.320 nan 8.210 nan 0.000 0.408 518 I N 0.517 120.927 120.570 -0.266 0.000 2.142 518 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 518 I C 2.498 178.577 176.117 -0.064 0.000 1.078 518 I CA 1.624 62.840 61.300 -0.140 0.000 1.343 518 I CB -0.408 37.581 38.000 -0.019 0.000 1.046 518 I HN 0.243 nan 8.210 nan 0.000 0.405 519 E N 0.153 120.321 120.200 -0.053 0.000 2.085 519 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 519 E C 2.250 178.828 176.600 -0.038 0.000 0.994 519 E CA 1.664 58.045 56.400 -0.032 0.000 0.801 519 E CB -0.168 29.515 29.700 -0.028 0.000 0.743 519 E HN 0.359 nan 8.360 nan 0.000 0.453 520 S N 0.441 116.106 115.700 -0.058 0.000 2.400 520 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 520 S C 1.743 176.320 174.600 -0.038 0.000 1.025 520 S CA 1.038 59.207 58.200 -0.051 0.000 0.993 520 S CB -0.044 63.116 63.200 -0.067 0.000 0.808 520 S HN 0.165 nan 8.310 nan 0.000 0.478 521 R N 0.731 121.205 120.500 -0.043 0.000 2.300 521 R HA 0.292 4.632 4.340 -0.000 0.000 0.199 521 R C 0.930 177.235 176.300 0.008 0.000 0.920 521 R CA -0.012 56.082 56.100 -0.010 0.000 1.046 521 R CB 0.019 30.324 30.300 0.008 0.000 0.984 521 R HN 0.273 nan 8.270 nan 0.000 0.493 522 S N 0.014 115.715 115.700 0.002 0.000 2.625 522 S HA 0.359 4.829 4.470 -0.000 0.000 0.258 522 S C 0.800 175.403 174.600 0.006 0.000 1.256 522 S CA 0.139 58.344 58.200 0.009 0.000 0.983 522 S CB 0.357 63.562 63.200 0.008 0.000 1.032 522 S HN 0.496 nan 8.310 nan 0.000 0.572 523 G N 0.000 108.804 108.800 0.007 0.000 5.446 523 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 523 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 523 G CA 0.000 45.103 45.100 0.005 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925