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 2fhg_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 RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.736 174.700 0.061 0.000 1.109 301 T CA 0.000 62.129 62.100 0.048 0.000 1.349 301 T CB 0.000 68.899 68.868 0.051 0.000 0.612 302 T N 3.128 117.720 114.554 0.064 0.000 3.483 302 T HA 0.501 4.851 4.350 0.000 0.000 0.329 302 T C -0.942 173.804 174.700 0.077 0.000 1.014 302 T CA -0.666 61.480 62.100 0.076 0.000 1.056 302 T CB 0.635 69.555 68.868 0.086 0.000 1.090 302 T HN 0.456 nan 8.240 nan 0.000 0.460 303 I N 2.943 123.562 120.570 0.081 0.000 2.562 303 I HA 0.767 4.938 4.170 0.000 0.000 0.301 303 I C -0.228 175.944 176.117 0.092 0.000 1.003 303 I CA -1.170 60.183 61.300 0.087 0.000 1.127 303 I CB 1.712 39.769 38.000 0.094 0.000 1.304 303 I HN 0.385 nan 8.210 nan 0.000 0.446 304 V N 4.105 124.079 119.914 0.100 0.000 2.888 304 V HA 0.876 4.996 4.120 0.000 0.000 0.309 304 V C -1.024 175.143 176.094 0.122 0.000 1.114 304 V CA -0.332 62.034 62.300 0.108 0.000 0.940 304 V CB 2.063 33.956 31.823 0.118 0.000 1.021 304 V HN 0.972 nan 8.190 nan 0.000 0.426 305 A N 6.380 129.278 122.820 0.129 0.000 2.365 305 A HA 0.941 5.261 4.320 0.000 0.000 0.318 305 A C -1.508 176.176 177.584 0.167 0.000 1.091 305 A CA -0.619 51.506 52.037 0.147 0.000 0.763 305 A CB 1.606 20.692 19.000 0.144 0.000 1.248 305 A HN 0.893 nan 8.150 nan 0.000 0.442 306 L N 1.180 122.520 121.223 0.196 0.000 2.381 306 L HA 0.563 4.903 4.340 0.000 0.000 0.268 306 L C -0.234 176.796 176.870 0.267 0.000 0.997 306 L CA -0.625 54.359 54.840 0.240 0.000 0.818 306 L CB 2.447 44.672 42.059 0.276 0.000 1.310 306 L HN 0.796 nan 8.230 nan 0.000 0.416 307 K N 2.674 123.240 120.400 0.277 0.000 2.307 307 K HA 0.477 4.797 4.320 0.000 0.000 0.263 307 K C -1.513 175.267 176.600 0.301 0.000 0.973 307 K CA -0.479 55.933 56.287 0.209 0.000 0.846 307 K CB 1.175 33.766 32.500 0.151 0.000 1.100 307 K HN 0.431 nan 8.250 nan 0.000 0.438 308 Y N 2.073 122.460 120.300 0.144 0.000 2.633 308 Y HA 0.543 5.093 4.550 0.000 0.000 0.339 308 Y C -2.074 173.871 175.900 0.074 0.000 1.045 308 Y CA -2.571 55.582 58.100 0.087 0.000 1.098 308 Y CB 0.569 39.066 38.460 0.062 0.000 1.296 308 Y HN 0.405 nan 8.280 nan 0.000 0.494 309 P HA -0.236 nan 4.420 nan 0.000 0.216 309 P C 1.527 178.821 177.300 -0.011 0.000 1.167 309 P CA 2.994 66.137 63.100 0.071 0.000 0.914 309 P CB -0.461 31.319 31.700 0.133 0.000 0.793 310 G N -0.968 107.869 108.800 0.061 0.000 2.446 310 G HA2 0.093 4.053 3.960 0.000 0.000 0.217 310 G HA3 0.093 4.053 3.960 0.000 0.000 0.217 310 G C 0.982 175.777 174.900 -0.174 0.000 1.168 310 G CA 1.410 46.530 45.100 0.033 0.000 0.771 310 G HN 0.670 nan 8.290 nan 0.000 0.551 311 G N -1.657 106.609 108.800 -0.889 0.000 2.704 311 G HA2 0.491 4.451 3.960 0.000 0.000 0.118 311 G HA3 0.491 4.451 3.960 0.000 0.000 0.118 311 G C -1.323 173.170 174.900 -0.678 0.000 1.197 311 G CA 0.349 45.200 45.100 -0.416 0.000 1.152 311 G HN 1.035 nan 8.290 nan 0.000 0.571 312 V N -1.736 118.081 119.914 -0.161 0.000 2.823 312 V HA 0.885 5.005 4.120 0.000 0.000 0.312 312 V C -0.625 175.641 176.094 0.287 0.000 1.072 312 V CA -1.014 61.332 62.300 0.077 0.000 0.937 312 V CB 1.306 33.191 31.823 0.104 0.000 1.013 312 V HN 1.221 nan 8.190 nan 0.000 0.430 313 V N 5.025 125.138 119.914 0.332 0.000 2.769 313 V HA 0.837 4.957 4.120 0.000 0.000 0.312 313 V C -0.521 175.685 176.094 0.186 0.000 1.061 313 V CA -0.634 61.816 62.300 0.251 0.000 0.931 313 V CB 1.864 33.821 31.823 0.224 0.000 1.010 313 V HN 1.166 nan 8.190 nan 0.000 0.433 314 M N 6.190 125.878 119.600 0.147 0.000 2.386 314 M HA 0.877 5.357 4.480 0.000 0.000 0.293 314 M C -1.294 175.067 176.300 0.102 0.000 1.120 314 M CA -0.301 55.076 55.300 0.129 0.000 0.909 314 M CB 1.977 34.656 32.600 0.133 0.000 1.661 314 M HN 0.929 nan 8.290 nan 0.000 0.452 315 A N 2.881 125.759 122.820 0.097 0.000 2.520 315 A HA 0.917 5.237 4.320 0.000 0.000 0.298 315 A C -0.993 176.639 177.584 0.080 0.000 1.051 315 A CA -0.334 51.751 52.037 0.079 0.000 0.690 315 A CB 1.777 20.824 19.000 0.080 0.000 1.281 315 A HN 1.044 nan 8.150 nan 0.000 0.402 316 G N 0.888 109.726 108.800 0.064 0.000 2.659 316 G HA2 0.568 4.528 3.960 0.000 0.000 0.296 316 G HA3 0.568 4.528 3.960 0.000 0.000 0.296 316 G C -0.655 174.276 174.900 0.052 0.000 1.369 316 G CA -0.072 45.066 45.100 0.063 0.000 0.937 316 G HN 1.052 nan 8.290 nan 0.000 0.485 317 D N -0.753 119.679 120.400 0.053 0.000 2.273 317 D HA 0.201 4.841 4.640 0.000 0.000 0.247 317 D C 0.993 177.309 176.300 0.026 0.000 1.313 317 D CA -0.273 53.752 54.000 0.043 0.000 0.974 317 D CB 0.580 41.402 40.800 0.036 0.000 1.157 317 D HN 0.451 nan 8.370 nan 0.000 0.533 318 R N -1.500 119.008 120.500 0.014 0.000 2.566 318 R HA 0.238 4.578 4.340 0.000 0.000 0.388 318 R C 0.166 176.465 176.300 -0.001 0.000 0.989 318 R CA -0.700 55.402 56.100 0.004 0.000 1.164 318 R CB -0.291 30.007 30.300 -0.004 0.000 1.459 318 R HN 0.290 nan 8.270 nan 0.000 0.553 319 R N 1.822 122.322 120.500 -0.001 0.000 2.694 319 R HA 0.165 4.505 4.340 0.000 0.000 0.268 319 R C -0.669 175.633 176.300 0.003 0.000 1.061 319 R CA 0.428 56.525 56.100 -0.006 0.000 1.133 319 R CB 0.764 31.058 30.300 -0.010 0.000 1.020 319 R HN 0.110 nan 8.270 nan 0.000 0.475 320 S N 1.865 117.565 115.700 0.000 0.000 2.776 320 S HA 0.255 4.725 4.470 0.000 0.000 0.284 320 S C -1.274 173.327 174.600 0.001 0.000 1.160 320 S CA -0.608 57.595 58.200 0.005 0.000 1.051 320 S CB 1.206 64.410 63.200 0.007 0.000 1.037 320 S HN 0.695 nan 8.310 nan 0.000 0.485 321 T N 3.289 117.845 114.554 0.003 0.000 2.867 321 T HA 0.526 4.876 4.350 0.000 0.000 0.282 321 T C -0.896 173.805 174.700 0.002 0.000 1.000 321 T CA -0.336 61.765 62.100 0.001 0.000 1.042 321 T CB 1.293 70.163 68.868 0.002 0.000 0.973 321 T HN 0.736 nan 8.240 nan 0.000 0.465 322 Q N 3.731 123.530 119.800 -0.000 0.000 2.414 322 Q HA 0.506 4.846 4.340 0.000 0.000 0.256 322 Q C 0.365 176.365 176.000 -0.001 0.000 0.974 322 Q CA 0.008 55.811 55.803 -0.001 0.000 0.723 322 Q CB 0.490 29.227 28.738 -0.002 0.000 1.281 322 Q HN 1.195 nan 8.270 nan 0.000 0.470 323 G N 4.025 112.825 108.800 0.000 0.000 2.509 323 G HA2 -0.363 3.597 3.960 0.000 0.000 0.259 323 G HA3 -0.363 3.597 3.960 0.000 0.000 0.259 323 G C -0.135 174.765 174.900 -0.000 0.000 1.169 323 G CA 0.121 45.221 45.100 0.000 0.000 0.953 323 G HN 0.897 nan 8.290 nan 0.000 0.563 324 N N -0.253 118.446 118.700 -0.002 0.000 2.538 324 N HA 0.460 5.200 4.740 0.000 0.000 0.291 324 N C 0.283 175.789 175.510 -0.007 0.000 1.323 324 N CA -0.120 52.928 53.050 -0.004 0.000 0.934 324 N CB 0.599 39.084 38.487 -0.004 0.000 1.255 324 N HN 0.661 nan 8.380 nan 0.000 0.509 325 M N 1.602 121.199 119.600 -0.006 0.000 2.197 325 M HA 0.370 4.850 4.480 0.000 0.000 0.301 325 M C -1.490 174.805 176.300 -0.008 0.000 0.987 325 M CA -0.763 54.532 55.300 -0.008 0.000 0.921 325 M CB 1.654 34.250 32.600 -0.006 0.000 1.569 325 M HN -0.016 nan 8.290 nan 0.000 0.431 326 I N 3.795 124.359 120.570 -0.011 0.000 2.752 326 I HA 0.015 4.185 4.170 0.000 0.000 0.287 326 I C 0.960 177.071 176.117 -0.010 0.000 1.188 326 I CA 0.876 62.169 61.300 -0.012 0.000 1.427 326 I CB 1.232 39.222 38.000 -0.017 0.000 1.365 326 I HN 0.827 nan 8.210 nan 0.000 0.585 327 S N 2.227 117.923 115.700 -0.008 0.000 2.993 327 S HA 0.613 5.083 4.470 0.000 0.000 0.257 327 S C 0.083 174.681 174.600 -0.004 0.000 0.997 327 S CA -0.004 58.193 58.200 -0.005 0.000 1.191 327 S CB 0.177 63.376 63.200 -0.003 0.000 1.143 327 S HN 1.006 nan 8.310 nan 0.000 0.655 328 G N 1.530 110.326 108.800 -0.006 0.000 2.556 328 G HA2 0.525 4.485 3.960 0.000 0.000 0.294 328 G HA3 0.525 4.485 3.960 0.000 0.000 0.294 328 G C -0.640 174.253 174.900 -0.012 0.000 1.516 328 G CA -0.975 44.121 45.100 -0.006 0.000 0.824 328 G HN 0.245 nan 8.290 nan 0.000 0.535 329 R N -0.167 120.324 120.500 -0.015 0.000 2.504 329 R HA 0.281 4.621 4.340 0.000 0.000 0.396 329 R C -0.476 175.809 176.300 -0.026 0.000 0.896 329 R CA 0.117 56.201 56.100 -0.026 0.000 1.152 329 R CB 0.722 31.001 30.300 -0.035 0.000 1.681 329 R HN 0.488 nan 8.270 nan 0.000 0.537 330 D N 0.191 120.582 120.400 -0.015 0.000 2.640 330 D HA 0.043 4.684 4.640 0.000 0.000 0.282 330 D C -0.101 176.195 176.300 -0.006 0.000 1.558 330 D CA -0.226 53.767 54.000 -0.011 0.000 0.820 330 D CB 0.177 40.972 40.800 -0.009 0.000 1.243 330 D HN -0.070 nan 8.370 nan 0.000 0.456 331 V N 1.749 121.662 119.914 -0.002 0.000 2.572 331 V HA 0.170 4.290 4.120 0.000 0.000 0.291 331 V C 0.993 177.074 176.094 -0.021 0.000 1.039 331 V CA -0.355 61.948 62.300 0.005 0.000 1.055 331 V CB 0.747 32.582 31.823 0.021 0.000 0.969 331 V HN 0.050 nan 8.190 nan 0.000 0.482 332 R N 4.478 124.945 120.500 -0.054 0.000 2.291 332 R HA 0.198 4.538 4.340 0.000 0.000 0.333 332 R C 0.533 176.707 176.300 -0.210 0.000 1.082 332 R CA -0.053 55.932 56.100 -0.191 0.000 0.948 332 R CB 0.483 30.578 30.300 -0.342 0.000 1.009 332 R HN 0.689 nan 8.270 nan 0.000 0.460 333 K N 0.747 121.069 120.400 -0.130 0.000 2.352 333 K HA 0.132 4.453 4.320 0.000 0.000 0.194 333 K C 0.347 176.951 176.600 0.008 0.000 1.038 333 K CA 0.384 56.672 56.287 0.001 0.000 1.023 333 K CB 0.842 33.370 32.500 0.046 0.000 0.840 333 K HN 0.163 nan 8.250 nan 0.000 0.519 334 V N 1.649 121.473 119.914 -0.150 0.000 2.459 334 V HA 0.333 4.453 4.120 0.000 0.000 0.295 334 V C -1.093 174.873 176.094 -0.212 0.000 1.029 334 V CA -0.863 61.411 62.300 -0.044 0.000 0.874 334 V CB 0.873 32.699 31.823 0.005 0.000 0.985 334 V HN 0.023 nan 8.190 nan 0.000 0.438 335 Y N 3.178 123.519 120.300 0.069 0.000 2.499 335 Y HA 0.599 5.149 4.550 0.000 0.000 0.347 335 Y C 0.147 176.080 175.900 0.055 0.000 0.987 335 Y CA -0.950 57.185 58.100 0.058 0.000 1.044 335 Y CB 1.859 40.356 38.460 0.062 0.000 1.245 335 Y HN 0.442 nan 8.280 nan 0.000 0.461 336 I N 2.680 123.365 120.570 0.191 0.000 2.379 336 I HA 0.087 4.257 4.170 0.000 0.000 0.290 336 I C 0.511 176.684 176.117 0.093 0.000 1.063 336 I CA 0.192 61.560 61.300 0.113 0.000 1.351 336 I CB 1.094 39.129 38.000 0.058 0.000 1.410 336 I HN 0.827 nan 8.210 nan 0.000 0.505 337 T N 3.498 118.086 114.554 0.056 0.000 2.852 337 T HA -0.011 4.339 4.350 0.000 0.000 0.256 337 T C 0.318 174.967 174.700 -0.085 0.000 1.038 337 T CA 0.647 62.719 62.100 -0.046 0.000 1.141 337 T CB -0.093 68.690 68.868 -0.142 0.000 0.869 337 T HN 0.828 nan 8.240 nan 0.000 0.439 338 D N -0.489 119.883 120.400 -0.046 0.000 2.838 338 D HA 0.151 4.791 4.640 0.000 0.000 0.334 338 D C -0.146 176.135 176.300 -0.032 0.000 1.315 338 D CA -0.599 53.380 54.000 -0.035 0.000 0.917 338 D CB 0.134 40.915 40.800 -0.033 0.000 1.435 338 D HN -0.232 nan 8.370 nan 0.000 0.517 339 D N -0.886 119.476 120.400 -0.064 0.000 2.191 339 D HA -0.200 4.440 4.640 0.000 0.000 0.195 339 D C 0.500 176.541 176.300 -0.432 0.000 1.003 339 D CA 1.807 55.657 54.000 -0.249 0.000 0.867 339 D CB -0.018 40.618 40.800 -0.273 0.000 0.926 339 D HN 0.424 nan 8.370 nan 0.000 0.450 340 Y N -0.686 119.642 120.300 0.047 0.000 2.682 340 Y HA 0.230 4.780 4.550 0.000 0.000 0.251 340 Y C -0.012 175.967 175.900 0.131 0.000 1.172 340 Y CA -0.228 57.924 58.100 0.085 0.000 1.186 340 Y CB 1.026 39.552 38.460 0.110 0.000 1.216 340 Y HN -0.286 nan 8.280 nan 0.000 0.540 341 T N 0.652 115.323 114.554 0.194 0.000 2.928 341 T HA 0.795 5.145 4.350 0.000 0.000 0.296 341 T C -0.565 174.220 174.700 0.143 0.000 1.000 341 T CA -0.713 61.508 62.100 0.203 0.000 0.989 341 T CB 1.686 70.656 68.868 0.170 0.000 1.005 341 T HN 0.126 nan 8.240 nan 0.000 0.442 342 A N 1.986 124.910 122.820 0.174 0.000 2.374 342 A HA 0.911 5.231 4.320 0.000 0.000 0.317 342 A C -0.195 177.503 177.584 0.191 0.000 1.094 342 A CA -0.891 51.242 52.037 0.160 0.000 0.765 342 A CB 1.889 20.972 19.000 0.139 0.000 1.268 342 A HN 0.721 nan 8.150 nan 0.000 0.438 343 T N 0.762 115.438 114.554 0.204 0.000 2.928 343 T HA 0.633 4.983 4.350 0.000 0.000 0.296 343 T C -0.059 174.772 174.700 0.218 0.000 1.000 343 T CA 0.242 62.464 62.100 0.203 0.000 0.989 343 T CB 0.863 69.862 68.868 0.219 0.000 1.005 343 T HN 1.379 nan 8.240 nan 0.000 0.442 344 G N 3.518 112.423 108.800 0.175 0.000 2.400 344 G HA2 0.695 4.655 3.960 0.000 0.000 0.333 344 G HA3 0.695 4.655 3.960 0.000 0.000 0.333 344 G C -1.046 173.946 174.900 0.153 0.000 1.143 344 G CA -0.864 44.341 45.100 0.175 0.000 0.914 344 G HN 0.832 nan 8.290 nan 0.000 0.480 345 I N -0.279 120.393 120.570 0.171 0.000 2.534 345 I HA 0.759 4.929 4.170 0.000 0.000 0.288 345 I C 0.127 176.322 176.117 0.131 0.000 1.077 345 I CA -1.592 59.801 61.300 0.155 0.000 1.051 345 I CB 1.477 39.596 38.000 0.198 0.000 1.234 345 I HN 0.649 nan 8.210 nan 0.000 0.425 346 A N 3.495 126.381 122.820 0.109 0.000 2.282 346 A HA 1.061 5.381 4.320 0.000 0.000 0.324 346 A C 0.576 178.202 177.584 0.070 0.000 1.119 346 A CA -0.185 51.902 52.037 0.084 0.000 0.880 346 A CB 0.487 19.533 19.000 0.076 0.000 1.294 346 A HN 2.154 nan 8.150 nan 0.000 0.493 347 G N -1.023 107.808 108.800 0.051 0.000 2.584 347 G HA2 0.012 3.972 3.960 0.000 0.000 0.229 347 G HA3 0.012 3.972 3.960 0.000 0.000 0.229 347 G C 0.070 174.979 174.900 0.016 0.000 1.320 347 G CA -0.227 44.893 45.100 0.033 0.000 0.891 347 G HN 1.627 nan 8.290 nan 0.000 0.573 348 T N 1.383 115.934 114.554 -0.006 0.000 2.765 348 T HA 0.355 4.705 4.350 0.000 0.000 0.275 348 T C 1.835 176.515 174.700 -0.033 0.000 1.007 348 T CA 1.223 63.308 62.100 -0.026 0.000 1.175 348 T CB 0.904 69.742 68.868 -0.050 0.000 0.993 348 T HN 1.825 nan 8.240 nan 0.000 0.510 349 A N 3.894 126.705 122.820 -0.016 0.000 1.930 349 A HA 0.107 4.427 4.320 0.000 0.000 0.217 349 A C 2.551 180.119 177.584 -0.026 0.000 1.175 349 A CA 1.441 53.477 52.037 -0.002 0.000 0.627 349 A CB -0.881 18.126 19.000 0.012 0.000 0.815 349 A HN 0.952 nan 8.150 nan 0.000 0.443 350 A N -0.313 122.477 122.820 -0.049 0.000 1.908 350 A HA -0.052 4.268 4.320 0.000 0.000 0.218 350 A C 2.147 179.651 177.584 -0.133 0.000 1.181 350 A CA 2.016 54.009 52.037 -0.073 0.000 0.627 350 A CB -0.906 18.053 19.000 -0.069 0.000 0.818 350 A HN 0.546 nan 8.150 nan 0.000 0.445 351 V N -0.490 119.310 119.914 -0.191 0.000 2.719 351 V HA -0.071 4.049 4.120 0.000 0.000 0.252 351 V C 2.845 178.711 176.094 -0.379 0.000 1.065 351 V CA 1.291 63.363 62.300 -0.379 0.000 1.086 351 V CB -1.426 30.108 31.823 -0.482 0.000 0.700 351 V HN 0.597 nan 8.190 nan 0.000 0.467 352 A N 1.080 123.806 122.820 -0.158 0.000 1.841 352 A HA -0.174 4.146 4.320 0.000 0.000 0.216 352 A C 2.353 179.921 177.584 -0.027 0.000 1.199 352 A CA 2.453 54.478 52.037 -0.019 0.000 0.621 352 A CB -0.946 18.090 19.000 0.060 0.000 0.835 352 A HN 0.348 nan 8.150 nan 0.000 0.445 353 V N 0.468 120.359 119.914 -0.039 0.000 2.490 353 V HA -0.252 3.868 4.120 0.000 0.000 0.250 353 V C 2.477 178.470 176.094 -0.169 0.000 1.061 353 V CA 2.237 64.461 62.300 -0.127 0.000 1.064 353 V CB -0.946 30.868 31.823 -0.016 0.000 0.670 353 V HN 0.766 nan 8.190 nan 0.000 0.461 354 E N -0.047 120.077 120.200 -0.128 0.000 2.047 354 E HA -0.198 4.152 4.350 0.000 0.000 0.191 354 E C 2.195 178.788 176.600 -0.011 0.000 0.987 354 E CA 1.272 57.608 56.400 -0.106 0.000 0.799 354 E CB -0.131 29.476 29.700 -0.154 0.000 0.752 354 E HN 0.457 nan 8.360 nan 0.000 0.449 355 F N 1.353 121.242 119.950 -0.102 0.000 2.026 355 F HA -0.173 4.354 4.527 0.000 0.000 0.296 355 F C 2.611 178.361 175.800 -0.083 0.000 1.133 355 F CA 1.179 59.119 58.000 -0.100 0.000 1.188 355 F CB -1.442 37.486 39.000 -0.120 0.000 0.968 355 F HN 0.133 nan 8.300 nan 0.000 0.476 356 A N 0.037 122.900 122.820 0.070 0.000 1.869 356 A HA -0.304 4.016 4.320 0.000 0.000 0.218 356 A C 2.442 179.965 177.584 -0.102 0.000 1.203 356 A CA 2.438 54.421 52.037 -0.091 0.000 0.638 356 A CB -1.053 17.616 19.000 -0.551 0.000 0.831 356 A HN 0.384 nan 8.150 nan 0.000 0.450 357 R N -0.702 119.687 120.500 -0.185 0.000 2.080 357 R HA -0.153 4.187 4.340 0.000 0.000 0.236 357 R C 2.153 178.441 176.300 -0.021 0.000 1.137 357 R CA 1.936 57.966 56.100 -0.116 0.000 0.943 357 R CB -0.508 29.720 30.300 -0.121 0.000 0.846 357 R HN 0.471 nan 8.270 nan 0.000 0.431 358 L N 0.291 121.531 121.223 0.028 0.000 2.017 358 L HA -0.178 4.162 4.340 0.000 0.000 0.208 358 L C 2.205 179.141 176.870 0.110 0.000 1.073 358 L CA 1.794 56.671 54.840 0.062 0.000 0.745 358 L CB -1.098 41.013 42.059 0.087 0.000 0.894 358 L HN 0.250 nan 8.230 nan 0.000 0.432 359 Y N 1.085 121.368 120.300 -0.028 0.000 2.053 359 Y HA -0.324 4.226 4.550 0.000 0.000 0.277 359 Y C 2.523 178.403 175.900 -0.034 0.000 1.159 359 Y CA 1.804 59.868 58.100 -0.059 0.000 1.125 359 Y CB -1.252 37.142 38.460 -0.109 0.000 0.969 359 Y HN 0.313 nan 8.280 nan 0.000 0.492 360 A N -0.430 122.318 122.820 -0.119 0.000 1.940 360 A HA -0.255 4.065 4.320 0.000 0.000 0.221 360 A C 2.455 179.980 177.584 -0.098 0.000 1.190 360 A CA 2.803 54.729 52.037 -0.185 0.000 0.647 360 A CB -1.458 17.488 19.000 -0.090 0.000 0.821 360 A HN 0.379 nan 8.150 nan 0.000 0.457 361 V N -0.405 119.490 119.914 -0.031 0.000 2.358 361 V HA -0.245 3.875 4.120 0.000 0.000 0.246 361 V C 2.476 178.596 176.094 0.043 0.000 1.047 361 V CA 2.191 64.492 62.300 0.002 0.000 1.035 361 V CB -0.729 31.089 31.823 -0.007 0.000 0.658 361 V HN 0.720 nan 8.190 nan 0.000 0.452 362 E N 0.085 120.315 120.200 0.050 0.000 2.051 362 E HA -0.193 4.157 4.350 0.000 0.000 0.192 362 E C 2.287 178.959 176.600 0.121 0.000 0.991 362 E CA 1.296 57.767 56.400 0.119 0.000 0.799 362 E CB -0.091 29.692 29.700 0.138 0.000 0.748 362 E HN 0.533 nan 8.360 nan 0.000 0.449 363 L N 0.654 121.863 121.223 -0.022 0.000 1.970 363 L HA -0.240 4.101 4.340 0.000 0.000 0.212 363 L C 2.766 179.668 176.870 0.053 0.000 1.071 363 L CA 1.861 56.673 54.840 -0.048 0.000 0.751 363 L CB -0.602 41.313 42.059 -0.239 0.000 0.889 363 L HN 0.280 nan 8.230 nan 0.000 0.432 364 E N -0.746 119.472 120.200 0.031 0.000 2.118 364 E HA -0.307 4.044 4.350 0.000 0.000 0.195 364 E C 2.193 178.857 176.600 0.106 0.000 0.992 364 E CA 1.262 57.697 56.400 0.057 0.000 0.804 364 E CB -0.141 29.579 29.700 0.033 0.000 0.741 364 E HN 0.508 nan 8.360 nan 0.000 0.458 365 H N -0.934 118.159 119.070 0.038 0.000 2.352 365 H HA -0.212 4.344 4.556 0.000 0.000 0.299 365 H C 1.987 177.357 175.328 0.069 0.000 1.097 365 H CA 1.861 57.936 56.048 0.045 0.000 1.311 365 H CB -0.181 29.610 29.762 0.048 0.000 1.377 365 H HN 0.329 nan 8.280 nan 0.000 0.504 366 Y N 1.636 121.878 120.300 -0.097 0.000 2.145 366 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 366 Y C 2.800 178.636 175.900 -0.107 0.000 1.145 366 Y CA 2.146 60.164 58.100 -0.138 0.000 1.148 366 Y CB -0.366 38.065 38.460 -0.049 0.000 0.981 366 Y HN 0.319 nan 8.280 nan 0.000 0.507 367 E N 0.195 120.423 120.200 0.046 0.000 2.038 367 E HA -0.266 4.084 4.350 0.000 0.000 0.195 367 E C 2.138 178.675 176.600 -0.105 0.000 1.000 367 E CA 1.719 58.110 56.400 -0.015 0.000 0.803 367 E CB -0.133 29.601 29.700 0.056 0.000 0.750 367 E HN 0.463 nan 8.360 nan 0.000 0.448 368 K N 0.060 120.411 120.400 -0.081 0.000 2.152 368 K HA -0.151 4.169 4.320 0.000 0.000 0.206 368 K C 2.261 178.771 176.600 -0.150 0.000 1.048 368 K CA 1.048 57.285 56.287 -0.083 0.000 0.933 368 K CB -0.057 32.424 32.500 -0.032 0.000 0.721 368 K HN 0.241 nan 8.250 nan 0.000 0.447 369 L N 0.573 121.639 121.223 -0.262 0.000 2.034 369 L HA -0.118 4.222 4.340 0.000 0.000 0.203 369 L C 2.038 178.723 176.870 -0.308 0.000 1.074 369 L CA 0.979 55.640 54.840 -0.298 0.000 0.748 369 L CB -0.089 41.721 42.059 -0.415 0.000 0.905 369 L HN 0.078 nan 8.230 nan 0.000 0.439 370 E N -0.285 119.625 120.200 -0.483 0.000 2.442 370 E HA 0.047 4.397 4.350 0.000 0.000 0.195 370 E C 1.494 177.946 176.600 -0.247 0.000 1.030 370 E CA 0.781 56.920 56.400 -0.435 0.000 0.869 370 E CB 0.352 29.593 29.700 -0.765 0.000 0.857 370 E HN 0.513 nan 8.360 nan 0.000 0.505 371 G N 0.295 108.976 108.800 -0.198 0.000 2.176 371 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 371 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 371 G C 0.223 175.098 174.900 -0.042 0.000 0.979 371 G CA 0.404 45.448 45.100 -0.093 0.000 0.641 371 G HN 0.159 nan 8.290 nan 0.000 0.530 372 V N 1.617 121.510 119.914 -0.036 0.000 2.851 372 V HA 0.588 4.708 4.120 0.000 0.000 0.307 372 V C -2.123 174.058 176.094 0.145 0.000 1.129 372 V CA -1.414 60.921 62.300 0.059 0.000 0.932 372 V CB 2.652 34.526 31.823 0.086 0.000 1.024 372 V HN 0.127 nan 8.190 nan 0.000 0.426 373 P HA 0.210 nan 4.420 nan 0.000 0.269 373 P C -0.261 177.168 177.300 0.214 0.000 1.215 373 P CA -0.146 63.069 63.100 0.191 0.000 0.780 373 P CB 0.865 32.636 31.700 0.119 0.000 0.898 374 L N 1.121 122.419 121.223 0.126 0.000 2.482 374 L HA 0.056 4.397 4.340 0.000 0.000 0.273 374 L C 1.232 178.104 176.870 0.002 0.000 1.228 374 L CA 0.142 54.940 54.840 -0.071 0.000 0.827 374 L CB -0.377 41.517 42.059 -0.276 0.000 1.099 374 L HN 0.413 nan 8.230 nan 0.000 0.494 375 T N 0.687 115.240 114.554 -0.002 0.000 2.855 375 T HA -0.100 4.250 4.350 0.000 0.000 0.322 375 T C 0.833 175.551 174.700 0.031 0.000 1.088 375 T CA -0.191 61.942 62.100 0.054 0.000 1.104 375 T CB 0.328 69.221 68.868 0.042 0.000 0.996 375 T HN 0.430 nan 8.240 nan 0.000 0.549 376 F N 1.739 121.658 119.950 -0.052 0.000 2.161 376 F HA -0.083 4.444 4.527 0.000 0.000 0.300 376 F C 2.367 178.113 175.800 -0.090 0.000 1.089 376 F CA 1.455 59.416 58.000 -0.064 0.000 1.282 376 F CB -0.828 38.132 39.000 -0.066 0.000 1.010 376 F HN 0.696 nan 8.300 nan 0.000 0.485 377 A N 0.241 123.026 122.820 -0.058 0.000 1.892 377 A HA -0.129 4.191 4.320 0.000 0.000 0.218 377 A C 2.556 179.975 177.584 -0.275 0.000 1.188 377 A CA 1.940 53.875 52.037 -0.171 0.000 0.631 377 A CB -1.790 17.182 19.000 -0.047 0.000 0.822 377 A HN 0.494 nan 8.150 nan 0.000 0.447 378 G N -0.398 108.278 108.800 -0.207 0.000 2.433 378 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 378 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 378 G C 1.640 176.384 174.900 -0.261 0.000 1.186 378 G CA 1.121 46.082 45.100 -0.233 0.000 0.779 378 G HN 0.580 nan 8.290 nan 0.000 0.543 379 K N -0.056 120.187 120.400 -0.261 0.000 2.089 379 K HA -0.115 4.205 4.320 0.000 0.000 0.210 379 K C 2.423 178.870 176.600 -0.254 0.000 1.048 379 K CA 1.339 57.504 56.287 -0.205 0.000 0.926 379 K CB -0.320 32.038 32.500 -0.236 0.000 0.714 379 K HN 0.343 nan 8.250 nan 0.000 0.448 380 I N 1.022 121.285 120.570 -0.511 0.000 2.179 380 I HA -0.295 3.875 4.170 0.000 0.000 0.242 380 I C 2.250 178.077 176.117 -0.483 0.000 1.088 380 I CA 1.143 62.111 61.300 -0.553 0.000 1.357 380 I CB -0.293 37.167 38.000 -0.899 0.000 1.051 380 I HN 0.236 nan 8.210 nan 0.000 0.409 381 N N 0.679 119.107 118.700 -0.454 0.000 2.106 381 N HA -0.167 4.573 4.740 0.000 0.000 0.188 381 N C 1.940 177.334 175.510 -0.193 0.000 1.029 381 N CA 1.250 54.112 53.050 -0.312 0.000 0.848 381 N CB 0.056 38.417 38.487 -0.210 0.000 1.007 381 N HN 0.020 nan 8.380 nan 0.000 0.423 382 R N 0.779 121.176 120.500 -0.172 0.000 2.080 382 R HA -0.109 4.231 4.340 0.000 0.000 0.236 382 R C 2.248 178.398 176.300 -0.249 0.000 1.137 382 R CA 0.807 56.832 56.100 -0.125 0.000 0.943 382 R CB -1.514 28.780 30.300 -0.010 0.000 0.846 382 R HN 0.373 nan 8.270 nan 0.000 0.431 383 L N 0.492 121.448 121.223 -0.445 0.000 2.043 383 L HA -0.220 4.120 4.340 0.000 0.000 0.212 383 L C 2.267 178.784 176.870 -0.588 0.000 1.075 383 L CA 1.800 56.118 54.840 -0.870 0.000 0.752 383 L CB -0.441 40.941 42.059 -1.129 0.000 0.891 383 L HN 0.235 nan 8.230 nan 0.000 0.432 384 A N 0.007 122.722 122.820 -0.175 0.000 1.902 384 A HA -0.227 4.093 4.320 0.000 0.000 0.217 384 A C 2.090 179.671 177.584 -0.006 0.000 1.181 384 A CA 1.872 53.991 52.037 0.137 0.000 0.623 384 A CB -0.734 18.400 19.000 0.223 0.000 0.818 384 A HN 0.504 nan 8.150 nan 0.000 0.443 385 I N -1.298 119.233 120.570 -0.065 0.000 2.099 385 I HA -0.338 3.832 4.170 0.000 0.000 0.239 385 I C 2.699 178.768 176.117 -0.081 0.000 1.066 385 I CA 2.056 63.329 61.300 -0.044 0.000 1.324 385 I CB -0.349 37.626 38.000 -0.043 0.000 1.037 385 I HN 0.424 nan 8.210 nan 0.000 0.401 386 M N 0.371 119.866 119.600 -0.175 0.000 2.103 386 M HA -0.286 4.194 4.480 0.000 0.000 0.255 386 M C 2.218 178.408 176.300 -0.184 0.000 1.074 386 M CA 1.998 57.173 55.300 -0.208 0.000 1.090 386 M CB -0.137 32.196 32.600 -0.445 0.000 1.325 386 M HN 0.078 nan 8.290 nan 0.000 0.403 387 V N -0.411 119.320 119.914 -0.305 0.000 2.358 387 V HA -0.263 3.857 4.120 0.000 0.000 0.246 387 V C 2.337 178.452 176.094 0.035 0.000 1.047 387 V CA 2.206 64.417 62.300 -0.148 0.000 1.035 387 V CB -0.869 30.842 31.823 -0.187 0.000 0.658 387 V HN 0.521 nan 8.190 nan 0.000 0.452 388 R N 0.733 121.249 120.500 0.026 0.000 2.066 388 R HA -0.091 4.249 4.340 0.000 0.000 0.232 388 R C 2.002 178.333 176.300 0.051 0.000 1.131 388 R CA 1.502 57.632 56.100 0.050 0.000 0.955 388 R CB -0.700 29.629 30.300 0.048 0.000 0.851 388 R HN 0.524 nan 8.270 nan 0.000 0.432 389 G N -0.267 108.560 108.800 0.045 0.000 3.194 389 G HA2 -0.186 3.774 3.960 0.000 0.000 0.208 389 G HA3 -0.186 3.774 3.960 0.000 0.000 0.208 389 G C 0.407 175.353 174.900 0.077 0.000 1.240 389 G CA 0.398 45.530 45.100 0.052 0.000 1.044 389 G HN 0.451 nan 8.290 nan 0.000 0.495 390 N N -1.129 117.627 118.700 0.094 0.000 2.081 390 N HA 0.125 4.865 4.740 0.000 0.000 0.230 390 N C 1.552 177.104 175.510 0.069 0.000 1.351 390 N CA -0.391 52.718 53.050 0.098 0.000 0.840 390 N CB -0.017 38.594 38.487 0.207 0.000 1.189 390 N HN 0.126 nan 8.380 nan 0.000 0.503 391 L N 0.307 121.566 121.223 0.060 0.000 2.017 391 L HA -0.047 4.293 4.340 0.000 0.000 0.208 391 L C 2.169 179.057 176.870 0.030 0.000 1.073 391 L CA 1.678 56.545 54.840 0.046 0.000 0.745 391 L CB -0.455 41.628 42.059 0.041 0.000 0.894 391 L HN 0.302 nan 8.230 nan 0.000 0.432 392 A N 0.031 122.866 122.820 0.024 0.000 1.881 392 A HA -0.355 3.966 4.320 0.000 0.000 0.219 392 A C 2.429 180.018 177.584 0.008 0.000 1.215 392 A CA 2.499 54.544 52.037 0.014 0.000 0.648 392 A CB -1.097 17.910 19.000 0.012 0.000 0.832 392 A HN 0.574 nan 8.150 nan 0.000 0.455 393 A N -0.496 122.327 122.820 0.004 0.000 1.851 393 A HA 0.123 4.443 4.320 0.000 0.000 0.216 393 A C 2.591 180.172 177.584 -0.005 0.000 1.195 393 A CA 2.662 54.694 52.037 -0.009 0.000 0.622 393 A CB -1.332 17.652 19.000 -0.026 0.000 0.831 393 A HN 1.371 nan 8.150 nan 0.000 0.444 394 A N -1.137 121.687 122.820 0.006 0.000 1.986 394 A HA -0.205 4.115 4.320 0.000 0.000 0.220 394 A C 2.163 179.754 177.584 0.012 0.000 1.171 394 A CA 2.152 54.197 52.037 0.013 0.000 0.640 394 A CB -0.550 18.471 19.000 0.036 0.000 0.811 394 A HN 0.464 nan 8.150 nan 0.000 0.451 395 M N -0.810 118.797 119.600 0.012 0.000 2.117 395 M HA -0.190 4.290 4.480 0.000 0.000 0.262 395 M C 2.245 178.547 176.300 0.004 0.000 1.065 395 M CA 1.756 57.061 55.300 0.009 0.000 1.114 395 M CB -1.352 31.253 32.600 0.009 0.000 1.361 395 M HN 0.575 nan 8.290 nan 0.000 0.408 396 Q N -1.675 118.125 119.800 0.001 0.000 2.096 396 Q HA 0.035 4.375 4.340 0.000 0.000 0.197 396 Q C 1.748 177.745 176.000 -0.004 0.000 0.964 396 Q CA 1.301 57.103 55.803 -0.003 0.000 0.838 396 Q CB 0.216 28.951 28.738 -0.005 0.000 0.906 396 Q HN 0.701 nan 8.270 nan 0.000 0.444 397 G N -1.032 107.764 108.800 -0.007 0.000 4.073 397 G HA2 -0.066 3.894 3.960 0.000 0.000 0.183 397 G HA3 -0.066 3.894 3.960 0.000 0.000 0.183 397 G C -0.358 174.534 174.900 -0.013 0.000 0.873 397 G CA -0.598 44.497 45.100 -0.008 0.000 0.937 397 G HN 0.040 nan 8.290 nan 0.000 0.344 398 L N 2.911 124.119 121.223 -0.024 0.000 2.752 398 L HA 0.364 4.704 4.340 0.000 0.000 0.251 398 L C 0.236 177.082 176.870 -0.041 0.000 1.436 398 L CA 0.152 54.966 54.840 -0.044 0.000 1.181 398 L CB -0.431 41.590 42.059 -0.062 0.000 1.414 398 L HN 0.284 nan 8.230 nan 0.000 0.448 399 L N 1.850 123.062 121.223 -0.018 0.000 2.265 399 L HA 0.690 5.030 4.340 0.000 0.000 0.288 399 L C 0.189 177.066 176.870 0.012 0.000 1.058 399 L CA -0.301 54.544 54.840 0.009 0.000 0.809 399 L CB 0.807 42.879 42.059 0.022 0.000 1.179 399 L HN 0.358 nan 8.230 nan 0.000 0.429 400 A N 5.836 128.685 122.820 0.048 0.000 2.357 400 A HA 0.685 5.005 4.320 0.000 0.000 0.295 400 A C -1.563 176.160 177.584 0.233 0.000 1.121 400 A CA -0.441 51.654 52.037 0.096 0.000 0.742 400 A CB 0.904 19.862 19.000 -0.069 0.000 1.181 400 A HN 0.604 nan 8.150 nan 0.000 0.454 401 L N 5.353 126.672 121.223 0.161 0.000 2.318 401 L HA 0.547 4.887 4.340 0.000 0.000 0.277 401 L C -2.250 174.681 176.870 0.101 0.000 1.008 401 L CA -1.621 53.296 54.840 0.129 0.000 0.846 401 L CB 1.940 44.062 42.059 0.105 0.000 1.220 401 L HN 0.485 nan 8.230 nan 0.000 0.423 402 P HA 0.260 nan 4.420 nan 0.000 0.276 402 P C -1.273 176.068 177.300 0.067 0.000 1.252 402 P CA -0.529 62.539 63.100 -0.054 0.000 0.802 402 P CB 1.685 33.141 31.700 -0.406 0.000 1.035 403 L N 1.665 122.944 121.223 0.094 0.000 2.441 403 L HA 0.377 4.717 4.340 0.000 0.000 0.270 403 L C -1.163 175.812 176.870 0.175 0.000 0.973 403 L CA -1.146 53.801 54.840 0.179 0.000 0.842 403 L CB 1.715 43.863 42.059 0.148 0.000 1.239 403 L HN 0.201 nan 8.230 nan 0.000 0.406 404 L N 4.859 126.233 121.223 0.251 0.000 2.275 404 L HA 0.799 5.139 4.340 0.000 0.000 0.288 404 L C -0.303 176.727 176.870 0.266 0.000 1.046 404 L CA 0.109 55.099 54.840 0.250 0.000 0.805 404 L CB 1.477 43.715 42.059 0.298 0.000 1.193 404 L HN 0.636 nan 8.230 nan 0.000 0.426 405 A N 3.358 126.330 122.820 0.254 0.000 2.371 405 A HA 0.952 5.272 4.320 0.000 0.000 0.311 405 A C -0.327 177.422 177.584 0.275 0.000 1.068 405 A CA 0.147 52.329 52.037 0.242 0.000 0.744 405 A CB 1.411 20.525 19.000 0.189 0.000 1.239 405 A HN 0.949 nan 8.150 nan 0.000 0.435 406 G N -0.589 108.358 108.800 0.246 0.000 2.649 406 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 -2.186 172.729 174.900 0.024 0.000 1.426 406 G CA -0.413 44.827 45.100 0.233 0.000 0.794 406 G HN 0.935 nan 8.290 nan 0.000 0.483 407 Y N 0.967 121.225 120.300 -0.070 0.000 2.332 407 Y HA 0.487 5.038 4.550 0.000 0.000 0.326 407 Y C -0.740 174.977 175.900 -0.305 0.000 0.978 407 Y CA -0.865 57.141 58.100 -0.156 0.000 1.205 407 Y CB 1.922 40.412 38.460 0.050 0.000 1.131 407 Y HN 0.472 nan 8.280 nan 0.000 0.462 408 D N 6.366 126.336 120.400 -0.717 0.000 2.374 408 D HA 0.055 4.695 4.640 0.000 0.000 0.240 408 D C 1.332 177.329 176.300 -0.504 0.000 1.229 408 D CA 0.001 53.668 54.000 -0.555 0.000 0.895 408 D CB 0.356 40.846 40.800 -0.517 0.000 1.046 408 D HN 0.701 nan 8.370 nan 0.000 0.498 409 I N 0.496 120.815 120.570 -0.417 0.000 3.010 409 I HA -0.118 4.052 4.170 0.000 0.000 0.271 409 I C 0.573 176.606 176.117 -0.141 0.000 1.293 409 I CA 1.091 62.208 61.300 -0.305 0.000 1.452 409 I CB -0.322 37.369 38.000 -0.515 0.000 1.082 409 I HN 0.371 nan 8.210 nan 0.000 0.484 410 H N 1.030 120.009 119.070 -0.152 0.000 2.652 410 H HA 0.512 5.069 4.556 0.000 0.000 0.274 410 H C 1.284 176.543 175.328 -0.114 0.000 1.021 410 H CA -0.272 55.716 56.048 -0.100 0.000 1.187 410 H CB 0.424 30.151 29.762 -0.059 0.000 1.505 410 H HN 0.435 nan 8.280 nan 0.000 0.530 411 A N 0.681 123.450 122.820 -0.086 0.000 2.520 411 A HA 0.027 4.347 4.320 0.000 0.000 0.235 411 A C 1.367 178.904 177.584 -0.078 0.000 1.065 411 A CA 0.111 52.073 52.037 -0.125 0.000 0.764 411 A CB 0.369 19.214 19.000 -0.258 0.000 1.002 411 A HN 0.348 nan 8.150 nan 0.000 0.502 412 S N 0.337 116.002 115.700 -0.059 0.000 2.365 412 S HA -0.158 4.312 4.470 0.000 0.000 0.221 412 S C 0.883 175.459 174.600 -0.040 0.000 1.037 412 S CA 1.935 60.112 58.200 -0.039 0.000 1.060 412 S CB -0.294 62.888 63.200 -0.030 0.000 0.974 412 S HN 0.948 nan 8.310 nan 0.000 0.427 413 D N 2.092 122.461 120.400 -0.051 0.000 2.396 413 D HA 0.285 4.925 4.640 0.000 0.000 0.225 413 D C -2.719 173.541 176.300 -0.068 0.000 1.121 413 D CA -2.432 51.543 54.000 -0.042 0.000 0.853 413 D CB 1.156 41.937 40.800 -0.032 0.000 1.043 413 D HN -0.006 nan 8.370 nan 0.000 0.500 414 P HA 0.064 nan 4.420 nan 0.000 0.249 414 P C -0.252 177.068 177.300 0.034 0.000 1.686 414 P CA 0.375 63.458 63.100 -0.028 0.000 0.873 414 P CB 0.064 31.800 31.700 0.061 0.000 1.828 415 Q N -1.316 118.470 119.800 -0.023 0.000 1.988 415 Q HA 0.177 4.517 4.340 0.000 0.000 0.202 415 Q C 0.388 176.358 176.000 -0.051 0.000 0.760 415 Q CA 0.202 56.006 55.803 0.001 0.000 0.940 415 Q CB 0.721 29.467 28.738 0.014 0.000 1.214 415 Q HN 0.033 nan 8.270 nan 0.000 0.432 416 S N -0.567 115.071 115.700 -0.104 0.000 2.701 416 S HA 0.258 4.728 4.470 0.000 0.000 0.242 416 S C 0.996 175.458 174.600 -0.229 0.000 1.025 416 S CA 0.347 58.474 58.200 -0.121 0.000 1.016 416 S CB 1.107 64.258 63.200 -0.083 0.000 0.977 416 S HN 0.351 nan 8.310 nan 0.000 0.546 417 A N 1.540 124.132 122.820 -0.379 0.000 2.248 417 A HA 0.350 4.670 4.320 0.000 0.000 0.210 417 A C 1.312 178.466 177.584 -0.715 0.000 1.174 417 A CA 0.477 52.083 52.037 -0.718 0.000 0.750 417 A CB -0.631 17.585 19.000 -1.307 0.000 0.780 417 A HN 0.441 nan 8.150 nan 0.000 0.478 418 G N -0.186 108.390 108.800 -0.373 0.000 2.378 418 G HA2 0.470 4.430 3.960 0.000 0.000 0.255 418 G HA3 0.470 4.430 3.960 0.000 0.000 0.255 418 G C -0.272 174.513 174.900 -0.192 0.000 1.270 418 G CA -0.326 44.656 45.100 -0.196 0.000 0.876 418 G HN 0.300 nan 8.290 nan 0.000 0.521 419 R N 0.837 121.233 120.500 -0.173 0.000 2.621 419 R HA 0.608 4.948 4.340 0.000 0.000 0.292 419 R C -0.607 175.739 176.300 0.078 0.000 0.969 419 R CA -0.615 55.419 56.100 -0.110 0.000 0.887 419 R CB 2.066 32.134 30.300 -0.386 0.000 1.180 419 R HN 0.467 nan 8.270 nan 0.000 0.450 420 I N 2.869 123.512 120.570 0.122 0.000 2.478 420 I HA 0.416 4.586 4.170 0.000 0.000 0.287 420 I C -0.934 175.286 176.117 0.171 0.000 1.042 420 I CA -1.013 60.383 61.300 0.159 0.000 1.067 420 I CB 2.105 40.176 38.000 0.119 0.000 1.233 420 I HN 0.188 nan 8.210 nan 0.000 0.431 421 V N 4.649 124.688 119.914 0.208 0.000 2.407 421 V HA 0.433 4.553 4.120 0.000 0.000 0.291 421 V C 0.170 176.360 176.094 0.160 0.000 1.018 421 V CA -0.637 61.753 62.300 0.150 0.000 0.842 421 V CB 1.496 33.391 31.823 0.120 0.000 0.996 421 V HN 0.823 nan 8.190 nan 0.000 0.426 422 S N 3.954 119.695 115.700 0.069 0.000 2.617 422 S HA 0.848 5.318 4.470 0.000 0.000 0.283 422 S C -0.950 173.660 174.600 0.016 0.000 1.189 422 S CA -0.491 57.779 58.200 0.117 0.000 1.036 422 S CB 1.425 64.660 63.200 0.058 0.000 1.014 422 S HN 0.356 nan 8.310 nan 0.000 0.522 423 F N 0.263 120.248 119.950 0.057 0.000 2.577 423 F HA 0.512 5.039 4.527 0.000 0.000 0.318 423 F C 0.056 175.879 175.800 0.039 0.000 1.065 423 F CA -0.764 57.272 58.000 0.060 0.000 0.929 423 F CB 1.937 40.941 39.000 0.008 0.000 1.237 423 F HN 0.603 nan 8.300 nan 0.000 0.468 424 D N 0.844 121.380 120.400 0.227 0.000 2.192 424 D HA 0.472 5.112 4.640 0.000 0.000 0.246 424 D C 0.720 177.102 176.300 0.136 0.000 1.042 424 D CA -0.181 53.891 54.000 0.121 0.000 0.847 424 D CB 2.068 42.900 40.800 0.053 0.000 1.186 424 D HN 0.595 nan 8.370 nan 0.000 0.461 425 A N 3.335 126.212 122.820 0.095 0.000 2.042 425 A HA -0.151 4.169 4.320 0.000 0.000 0.222 425 A C 1.872 179.503 177.584 0.079 0.000 1.167 425 A CA 2.301 54.390 52.037 0.086 0.000 0.649 425 A CB -0.555 18.482 19.000 0.061 0.000 0.809 425 A HN 0.606 nan 8.150 nan 0.000 0.457 426 A N -2.643 120.218 122.820 0.067 0.000 2.132 426 A HA 0.426 4.746 4.320 0.000 0.000 0.213 426 A C 1.736 179.365 177.584 0.075 0.000 1.154 426 A CA 1.362 53.433 52.037 0.056 0.000 0.753 426 A CB -0.379 18.640 19.000 0.032 0.000 0.826 426 A HN 1.850 nan 8.150 nan 0.000 0.469 427 G N -2.260 106.609 108.800 0.115 0.000 2.173 427 G HA2 0.126 4.086 3.960 0.000 0.000 0.142 427 G HA3 0.126 4.086 3.960 0.000 0.000 0.142 427 G C 0.572 175.609 174.900 0.227 0.000 1.019 427 G CA 0.023 45.225 45.100 0.171 0.000 0.699 427 G HN 1.140 nan 8.290 nan 0.000 0.495 428 G N -0.194 108.683 108.800 0.129 0.000 2.580 428 G HA2 0.615 4.575 3.960 0.000 0.000 0.278 428 G HA3 0.615 4.575 3.960 0.000 0.000 0.278 428 G C 0.139 175.037 174.900 -0.003 0.000 1.212 428 G CA -0.074 45.020 45.100 -0.010 0.000 0.939 428 G HN 1.235 nan 8.290 nan 0.000 0.513 429 W N -0.184 120.937 121.300 -0.298 0.000 3.818 429 W HA 0.408 5.068 4.660 0.000 0.000 0.283 429 W C -1.643 174.682 176.519 -0.323 0.000 1.265 429 W CA -1.206 55.817 57.345 -0.537 0.000 1.226 429 W CB 0.463 29.351 29.460 -0.953 0.000 1.281 429 W HN 0.410 nan 8.180 nan 0.000 0.539 430 N N 3.396 122.036 118.700 -0.099 0.000 2.346 430 N HA 0.412 5.152 4.740 0.000 0.000 0.289 430 N C -0.597 174.955 175.510 0.071 0.000 1.027 430 N CA -0.722 52.287 53.050 -0.068 0.000 0.864 430 N CB 2.611 41.033 38.487 -0.108 0.000 1.370 430 N HN 0.406 nan 8.380 nan 0.000 0.481 431 I N 1.925 122.592 120.570 0.163 0.000 2.581 431 I HA -0.067 4.103 4.170 0.000 0.000 0.285 431 I C 1.785 177.949 176.117 0.078 0.000 1.129 431 I CA -0.002 61.391 61.300 0.155 0.000 1.397 431 I CB 0.570 38.688 38.000 0.197 0.000 1.399 431 I HN 0.384 nan 8.210 nan 0.000 0.537 432 E N 5.549 125.789 120.200 0.067 0.000 2.085 432 E HA -0.214 4.136 4.350 0.000 0.000 0.194 432 E C 0.745 177.365 176.600 0.033 0.000 0.994 432 E CA 0.880 57.301 56.400 0.034 0.000 0.801 432 E CB -0.128 29.592 29.700 0.034 0.000 0.743 432 E HN 0.789 nan 8.360 nan 0.000 0.453 433 E N 0.279 120.507 120.200 0.047 0.000 2.106 433 E HA -0.289 4.061 4.350 0.000 0.000 0.175 433 E C 0.207 176.840 176.600 0.054 0.000 1.448 433 E CA 0.960 57.388 56.400 0.046 0.000 0.672 433 E CB -1.485 28.236 29.700 0.036 0.000 1.057 433 E HN 0.383 nan 8.360 nan 0.000 0.321 434 E N -1.091 119.151 120.200 0.070 0.000 2.594 434 E HA 0.136 4.486 4.350 0.000 0.000 0.173 434 E C 1.095 177.754 176.600 0.099 0.000 0.905 434 E CA 0.391 56.850 56.400 0.098 0.000 1.344 434 E CB 0.208 29.962 29.700 0.090 0.000 1.156 434 E HN 0.583 nan 8.360 nan 0.000 0.578 435 G N 1.292 110.136 108.800 0.073 0.000 2.498 435 G HA2 -0.323 3.637 3.960 0.000 0.000 0.229 435 G HA3 -0.323 3.637 3.960 0.000 0.000 0.229 435 G C -0.243 174.647 174.900 -0.017 0.000 1.156 435 G CA 0.847 45.947 45.100 -0.001 0.000 0.680 435 G HN 0.291 nan 8.290 nan 0.000 0.512 436 Y N 0.248 120.354 120.300 -0.323 0.000 2.499 436 Y HA 0.927 5.477 4.550 0.000 0.000 0.347 436 Y C -0.444 175.403 175.900 -0.088 0.000 0.987 436 Y CA -2.869 55.115 58.100 -0.194 0.000 1.044 436 Y CB 1.393 39.695 38.460 -0.263 0.000 1.245 436 Y HN 0.454 nan 8.280 nan 0.000 0.461 437 Q N 1.541 121.334 119.800 -0.012 0.000 2.435 437 Q HA 0.876 5.216 4.340 0.000 0.000 0.282 437 Q C -2.107 173.885 176.000 -0.013 0.000 1.020 437 Q CA -0.348 55.404 55.803 -0.085 0.000 0.820 437 Q CB 2.577 31.305 28.738 -0.017 0.000 1.436 437 Q HN 1.262 nan 8.270 nan 0.000 0.395 438 A N 1.133 123.936 122.820 -0.027 0.000 2.549 438 A HA 0.818 5.138 4.320 0.000 0.000 0.297 438 A C -1.443 176.156 177.584 0.024 0.000 1.061 438 A CA -0.074 51.976 52.037 0.022 0.000 0.690 438 A CB 1.427 20.445 19.000 0.028 0.000 1.287 438 A HN 1.225 nan 8.150 nan 0.000 0.402 439 V N -0.797 119.148 119.914 0.052 0.000 2.709 439 V HA 1.038 5.159 4.120 0.000 0.000 0.308 439 V C 0.114 176.244 176.094 0.060 0.000 1.062 439 V CA 0.240 62.572 62.300 0.054 0.000 0.901 439 V CB 0.868 32.736 31.823 0.074 0.000 1.003 439 V HN 2.756 nan 8.190 nan 0.000 0.425 440 G N 2.556 111.387 108.800 0.052 0.000 2.359 440 G HA2 0.200 4.160 3.960 0.000 0.000 0.303 440 G HA3 0.200 4.160 3.960 0.000 0.000 0.303 440 G C 0.232 175.167 174.900 0.059 0.000 1.293 440 G CA -0.044 45.091 45.100 0.058 0.000 0.964 440 G HN 1.187 nan 8.290 nan 0.000 0.531 441 S N -0.587 115.152 115.700 0.066 0.000 2.380 441 S HA -0.019 4.451 4.470 0.000 0.000 0.229 441 S C 1.942 176.617 174.600 0.125 0.000 1.043 441 S CA 2.298 60.544 58.200 0.077 0.000 1.038 441 S CB -0.202 63.039 63.200 0.069 0.000 0.872 441 S HN 1.844 nan 8.310 nan 0.000 0.456 442 G N 0.540 109.433 108.800 0.155 0.000 3.993 442 G HA2 0.309 4.269 3.960 0.000 0.000 0.294 442 G HA3 0.309 4.269 3.960 0.000 0.000 0.294 442 G C 1.013 176.047 174.900 0.224 0.000 1.043 442 G CA 0.434 45.712 45.100 0.297 0.000 0.839 442 G HN 0.496 nan 8.290 nan 0.000 0.516 443 S N 0.401 116.163 115.700 0.103 0.000 2.368 443 S HA -0.117 4.353 4.470 0.000 0.000 0.225 443 S C 2.216 176.817 174.600 0.002 0.000 1.030 443 S CA 0.604 58.837 58.200 0.056 0.000 0.999 443 S CB -0.335 62.880 63.200 0.025 0.000 0.844 443 S HN 0.158 nan 8.310 nan 0.000 0.459 444 L N 0.201 121.371 121.223 -0.088 0.000 2.064 444 L HA -0.138 4.202 4.340 0.000 0.000 0.216 444 L C 2.258 178.982 176.870 -0.243 0.000 1.077 444 L CA 2.085 56.785 54.840 -0.234 0.000 0.766 444 L CB -1.231 40.579 42.059 -0.415 0.000 0.890 444 L HN 0.337 nan 8.230 nan 0.000 0.435 445 F N -0.364 119.594 119.950 0.013 0.000 2.098 445 F HA -0.054 4.473 4.527 0.000 0.000 0.294 445 F C 2.624 178.449 175.800 0.042 0.000 1.107 445 F CA 1.103 59.117 58.000 0.023 0.000 1.234 445 F CB -1.243 37.767 39.000 0.016 0.000 1.002 445 F HN 0.108 nan 8.300 nan 0.000 0.472 446 A N 0.710 123.674 122.820 0.240 0.000 1.869 446 A HA -0.272 4.048 4.320 0.000 0.000 0.218 446 A C 2.274 179.950 177.584 0.153 0.000 1.203 446 A CA 2.193 54.335 52.037 0.175 0.000 0.638 446 A CB -0.895 18.192 19.000 0.144 0.000 0.831 446 A HN 0.322 nan 8.150 nan 0.000 0.450 447 K N -0.656 119.790 120.400 0.076 0.000 2.127 447 K HA -0.168 4.152 4.320 0.000 0.000 0.208 447 K C 2.366 179.030 176.600 0.107 0.000 1.047 447 K CA 1.584 57.872 56.287 0.001 0.000 0.927 447 K CB -0.307 32.101 32.500 -0.154 0.000 0.716 447 K HN 0.474 nan 8.250 nan 0.000 0.450 448 S N 0.352 116.107 115.700 0.091 0.000 2.436 448 S HA -0.080 4.390 4.470 0.000 0.000 0.228 448 S C 2.062 176.754 174.600 0.153 0.000 1.014 448 S CA 1.346 59.610 58.200 0.106 0.000 0.950 448 S CB -0.027 63.208 63.200 0.057 0.000 0.784 448 S HN 0.423 nan 8.310 nan 0.000 0.504 449 S N 1.112 116.915 115.700 0.172 0.000 2.341 449 S HA 0.018 4.488 4.470 0.000 0.000 0.216 449 S C 2.016 176.717 174.600 0.168 0.000 1.034 449 S CA 0.978 59.274 58.200 0.161 0.000 0.964 449 S CB -0.718 62.580 63.200 0.163 0.000 0.882 449 S HN 0.558 nan 8.310 nan 0.000 0.469 450 M N 1.322 121.047 119.600 0.208 0.000 2.419 450 M HA -0.152 4.328 4.480 0.000 0.000 0.260 450 M C 2.103 178.480 176.300 0.127 0.000 1.073 450 M CA 1.563 56.991 55.300 0.212 0.000 1.056 450 M CB -0.216 32.587 32.600 0.340 0.000 1.394 450 M HN 0.479 nan 8.290 nan 0.000 0.444 451 K N 0.007 120.565 120.400 0.265 0.000 2.057 451 K HA -0.170 4.150 4.320 0.000 0.000 0.206 451 K C 1.729 178.374 176.600 0.075 0.000 1.050 451 K CA 1.137 57.540 56.287 0.192 0.000 0.935 451 K CB 0.153 32.811 32.500 0.263 0.000 0.715 451 K HN 0.196 nan 8.250 nan 0.000 0.439 452 K N 0.722 121.179 120.400 0.094 0.000 2.062 452 K HA -0.029 4.291 4.320 0.000 0.000 0.205 452 K C 1.809 178.445 176.600 0.059 0.000 1.051 452 K CA 0.974 57.304 56.287 0.071 0.000 0.941 452 K CB -0.113 32.431 32.500 0.073 0.000 0.719 452 K HN 0.250 nan 8.250 nan 0.000 0.440 453 L N 0.370 121.635 121.223 0.070 0.000 2.645 453 L HA 0.070 4.410 4.340 0.000 0.000 0.234 453 L C 1.624 178.539 176.870 0.075 0.000 1.165 453 L CA -0.071 54.806 54.840 0.062 0.000 0.944 453 L CB -0.395 41.708 42.059 0.073 0.000 1.149 453 L HN -0.010 nan 8.230 nan 0.000 0.446 454 Y N 1.185 121.415 120.300 -0.118 0.000 2.314 454 Y HA -0.178 4.372 4.550 0.000 0.000 0.294 454 Y C 2.798 178.640 175.900 -0.096 0.000 1.119 454 Y CA 0.770 58.769 58.100 -0.168 0.000 1.179 454 Y CB -0.116 38.127 38.460 -0.363 0.000 1.025 454 Y HN 0.322 nan 8.280 nan 0.000 0.541 455 S N -0.062 115.567 115.700 -0.117 0.000 2.380 455 S HA -0.342 4.128 4.470 0.000 0.000 0.229 455 S C 1.743 176.240 174.600 -0.172 0.000 1.043 455 S CA 1.811 59.918 58.200 -0.155 0.000 1.038 455 S CB -0.845 62.319 63.200 -0.061 0.000 0.872 455 S HN 0.674 nan 8.310 nan 0.000 0.456 456 Q N 0.731 120.461 119.800 -0.115 0.000 2.439 456 Q HA 0.099 4.439 4.340 0.000 0.000 0.211 456 Q C -0.028 175.902 176.000 -0.116 0.000 0.978 456 Q CA 0.459 56.209 55.803 -0.089 0.000 0.897 456 Q CB -0.367 28.345 28.738 -0.044 0.000 0.956 456 Q HN 0.451 nan 8.270 nan 0.000 0.483 457 V N 0.807 120.600 119.914 -0.202 0.000 2.470 457 V HA -0.016 4.105 4.120 0.000 0.000 0.276 457 V C 0.813 176.816 176.094 -0.152 0.000 1.040 457 V CA 0.724 62.915 62.300 -0.180 0.000 1.008 457 V CB 1.302 32.971 31.823 -0.257 0.000 0.990 457 V HN 0.194 nan 8.190 nan 0.000 0.477 458 T N 2.427 116.932 114.554 -0.082 0.000 3.115 458 T HA 0.152 4.503 4.350 0.000 0.000 0.256 458 T C 0.184 174.883 174.700 -0.002 0.000 0.970 458 T CA 0.436 62.506 62.100 -0.049 0.000 1.010 458 T CB 0.365 69.201 68.868 -0.053 0.000 1.151 458 T HN 0.936 nan 8.240 nan 0.000 0.479 459 D N -1.077 119.289 120.400 -0.057 0.000 2.768 459 D HA 0.307 4.947 4.640 0.000 0.000 0.327 459 D C 1.245 177.250 176.300 -0.492 0.000 1.302 459 D CA -0.020 53.920 54.000 -0.100 0.000 0.897 459 D CB 0.779 41.540 40.800 -0.065 0.000 1.420 459 D HN 0.111 nan 8.370 nan 0.000 0.494 460 G N 0.470 108.832 108.800 -0.731 0.000 2.777 460 G HA2 -0.385 3.575 3.960 0.000 0.000 0.217 460 G HA3 -0.385 3.575 3.960 0.000 0.000 0.217 460 G C 1.035 175.640 174.900 -0.493 0.000 1.295 460 G CA 2.010 46.547 45.100 -0.938 0.000 0.800 460 G HN 0.677 nan 8.290 nan 0.000 0.637 461 D N -0.524 119.718 120.400 -0.264 0.000 2.190 461 D HA -0.139 4.501 4.640 0.000 0.000 0.200 461 D C 2.652 178.864 176.300 -0.146 0.000 0.992 461 D CA 1.652 55.554 54.000 -0.164 0.000 0.854 461 D CB -0.251 40.482 40.800 -0.111 0.000 0.936 461 D HN 0.263 nan 8.370 nan 0.000 0.462 462 S N -1.149 114.454 115.700 -0.161 0.000 2.343 462 S HA -0.108 4.362 4.470 0.000 0.000 0.219 462 S C 2.220 176.762 174.600 -0.097 0.000 1.033 462 S CA 1.890 60.021 58.200 -0.115 0.000 1.014 462 S CB -0.899 62.238 63.200 -0.106 0.000 0.915 462 S HN 0.378 nan 8.310 nan 0.000 0.435 463 G N 1.688 110.408 108.800 -0.134 0.000 2.446 463 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 463 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 463 G C 1.514 176.410 174.900 -0.005 0.000 1.168 463 G CA 0.946 46.026 45.100 -0.033 0.000 0.771 463 G HN 0.530 nan 8.290 nan 0.000 0.551 464 L N 1.071 122.255 121.223 -0.066 0.000 2.089 464 L HA -0.204 4.136 4.340 0.000 0.000 0.213 464 L C 3.181 180.051 176.870 0.000 0.000 1.079 464 L CA 2.346 57.173 54.840 -0.021 0.000 0.758 464 L CB -0.215 41.811 42.059 -0.055 0.000 0.891 464 L HN 0.461 nan 8.230 nan 0.000 0.433 465 R N -1.212 119.276 120.500 -0.019 0.000 2.092 465 R HA -0.115 4.225 4.340 0.000 0.000 0.231 465 R C 1.794 178.108 176.300 0.024 0.000 1.119 465 R CA 1.762 57.857 56.100 -0.009 0.000 0.970 465 R CB -1.002 29.281 30.300 -0.028 0.000 0.864 465 R HN 0.249 nan 8.270 nan 0.000 0.440 466 V N 1.599 121.537 119.914 0.041 0.000 2.427 466 V HA -0.151 3.969 4.120 0.000 0.000 0.248 466 V C 2.757 178.914 176.094 0.106 0.000 1.051 466 V CA 1.693 64.040 62.300 0.078 0.000 1.048 466 V CB -0.756 31.129 31.823 0.103 0.000 0.666 466 V HN 0.573 nan 8.190 nan 0.000 0.456 467 A N 0.428 123.312 122.820 0.106 0.000 1.841 467 A HA -0.197 4.124 4.320 0.000 0.000 0.216 467 A C 2.372 180.022 177.584 0.111 0.000 1.199 467 A CA 2.378 54.485 52.037 0.117 0.000 0.621 467 A CB -0.980 18.086 19.000 0.109 0.000 0.835 467 A HN 0.320 nan 8.150 nan 0.000 0.445 468 V N 0.199 120.166 119.914 0.089 0.000 2.568 468 V HA -0.268 3.852 4.120 0.000 0.000 0.253 468 V C 2.460 178.629 176.094 0.125 0.000 1.072 468 V CA 2.372 64.731 62.300 0.098 0.000 1.084 468 V CB -0.809 31.053 31.823 0.064 0.000 0.676 468 V HN 0.767 nan 8.190 nan 0.000 0.469 469 E N 0.004 120.267 120.200 0.106 0.000 2.158 469 E HA -0.122 4.228 4.350 0.000 0.000 0.191 469 E C 2.260 178.970 176.600 0.183 0.000 0.982 469 E CA 0.977 57.453 56.400 0.126 0.000 0.823 469 E CB -0.154 29.593 29.700 0.077 0.000 0.766 469 E HN 0.581 nan 8.360 nan 0.000 0.468 470 A N 1.222 124.138 122.820 0.160 0.000 1.877 470 A HA -0.149 4.171 4.320 0.000 0.000 0.216 470 A C 2.172 179.851 177.584 0.158 0.000 1.186 470 A CA 1.046 53.182 52.037 0.165 0.000 0.620 470 A CB -0.756 18.342 19.000 0.163 0.000 0.822 470 A HN 0.300 nan 8.150 nan 0.000 0.443 471 L N -1.956 119.357 121.223 0.150 0.000 2.081 471 L HA -0.252 4.088 4.340 0.000 0.000 0.212 471 L C 2.624 179.571 176.870 0.129 0.000 1.080 471 L CA 2.122 57.039 54.840 0.129 0.000 0.754 471 L CB -0.713 41.422 42.059 0.126 0.000 0.893 471 L HN 0.650 nan 8.230 nan 0.000 0.433 472 Y N 0.891 121.224 120.300 0.055 0.000 2.163 472 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 472 Y C 2.407 178.319 175.900 0.020 0.000 1.136 472 Y CA 1.642 59.765 58.100 0.038 0.000 1.147 472 Y CB -0.101 38.386 38.460 0.045 0.000 0.987 472 Y HN 0.161 nan 8.280 nan 0.000 0.509 473 D N 0.186 120.675 120.400 0.149 0.000 2.144 473 D HA -0.180 4.460 4.640 0.000 0.000 0.199 473 D C 2.202 178.470 176.300 -0.053 0.000 0.984 473 D CA 1.313 55.346 54.000 0.055 0.000 0.834 473 D CB -0.373 40.514 40.800 0.146 0.000 0.955 473 D HN 0.508 nan 8.370 nan 0.000 0.465 474 A N 1.359 124.183 122.820 0.005 0.000 1.835 474 A HA -0.074 4.246 4.320 0.000 0.000 0.215 474 A C 2.351 179.837 177.584 -0.163 0.000 1.199 474 A CA 2.382 54.418 52.037 -0.003 0.000 0.615 474 A CB -1.007 18.046 19.000 0.089 0.000 0.838 474 A HN 0.222 nan 8.150 nan 0.000 0.444 475 A N -0.684 122.048 122.820 -0.147 0.000 2.139 475 A HA -0.210 4.110 4.320 0.000 0.000 0.221 475 A C 1.664 179.080 177.584 -0.280 0.000 1.159 475 A CA 2.201 54.125 52.037 -0.187 0.000 0.662 475 A CB -0.726 18.177 19.000 -0.161 0.000 0.796 475 A HN 0.570 nan 8.150 nan 0.000 0.463 476 D N -1.402 118.780 120.400 -0.363 0.000 2.347 476 D HA -0.023 4.617 4.640 0.000 0.000 0.215 476 D C 0.899 176.992 176.300 -0.345 0.000 0.976 476 D CA 1.014 54.793 54.000 -0.368 0.000 0.884 476 D CB 0.147 40.712 40.800 -0.391 0.000 0.915 476 D HN 0.395 nan 8.370 nan 0.000 0.526 477 D N -1.127 118.982 120.400 -0.485 0.000 2.348 477 D HA 0.016 4.656 4.640 0.000 0.000 0.283 477 D C -0.440 175.463 176.300 -0.662 0.000 1.096 477 D CA 0.019 53.583 54.000 -0.727 0.000 0.863 477 D CB 0.412 40.347 40.800 -1.442 0.000 1.465 477 D HN 0.086 nan 8.370 nan 0.000 0.515 478 D N 0.733 120.844 120.400 -0.481 0.000 2.443 478 D HA 0.081 4.722 4.640 0.000 0.000 0.221 478 D C 1.369 177.609 176.300 -0.101 0.000 1.097 478 D CA -0.122 53.786 54.000 -0.154 0.000 0.865 478 D CB 0.998 41.814 40.800 0.027 0.000 1.034 478 D HN -0.158 nan 8.370 nan 0.000 0.511 479 S N 2.530 118.186 115.700 -0.074 0.000 2.465 479 S HA -0.180 4.290 4.470 0.000 0.000 0.241 479 S C 1.608 176.188 174.600 -0.035 0.000 1.000 479 S CA 0.733 58.898 58.200 -0.059 0.000 0.964 479 S CB -0.085 63.090 63.200 -0.041 0.000 0.763 479 S HN 0.415 nan 8.310 nan 0.000 0.512 480 A N 0.068 122.880 122.820 -0.014 0.000 2.345 480 A HA 0.404 4.724 4.320 0.000 0.000 0.225 480 A C 1.837 179.421 177.584 0.001 0.000 1.243 480 A CA 0.424 52.461 52.037 -0.000 0.000 0.875 480 A CB -0.340 18.670 19.000 0.017 0.000 0.929 480 A HN 0.496 nan 8.150 nan 0.000 0.502 481 T N -0.603 113.943 114.554 -0.013 0.000 3.045 481 T HA 0.402 4.752 4.350 0.000 0.000 0.239 481 T C 1.024 175.713 174.700 -0.019 0.000 1.008 481 T CA 0.974 63.071 62.100 -0.006 0.000 1.143 481 T CB -0.114 68.752 68.868 -0.003 0.000 0.894 481 T HN 1.448 nan 8.240 nan 0.000 0.451 482 G N 1.458 110.230 108.800 -0.046 0.000 3.414 482 G HA2 0.143 4.103 3.960 0.000 0.000 0.504 482 G HA3 0.143 4.103 3.960 0.000 0.000 0.504 482 G C 0.203 175.078 174.900 -0.042 0.000 0.936 482 G CA -0.380 44.691 45.100 -0.049 0.000 0.748 482 G HN 0.640 nan 8.290 nan 0.000 0.408 483 G N 2.413 111.174 108.800 -0.065 0.000 2.494 483 G HA2 0.779 4.739 3.960 0.000 0.000 0.270 483 G HA3 0.779 4.739 3.960 0.000 0.000 0.270 483 G C -2.061 172.841 174.900 0.003 0.000 1.423 483 G CA -0.719 44.369 45.100 -0.021 0.000 1.055 483 G HN 0.657 nan 8.290 nan 0.000 0.536 484 P HA 0.206 nan 4.420 nan 0.000 0.276 484 P C -1.107 176.084 177.300 -0.182 0.000 1.253 484 P CA -0.131 62.948 63.100 -0.035 0.000 0.766 484 P CB 1.068 32.901 31.700 0.221 0.000 0.845 485 D N 3.149 123.331 120.400 -0.364 0.000 2.411 485 D HA 0.125 4.765 4.640 0.000 0.000 0.225 485 D C 0.894 176.965 176.300 -0.381 0.000 1.156 485 D CA -0.122 53.708 54.000 -0.283 0.000 0.874 485 D CB 0.327 41.002 40.800 -0.210 0.000 1.034 485 D HN 0.154 nan 8.370 nan 0.000 0.502 486 L N 3.027 124.128 121.223 -0.205 0.000 2.007 486 L HA -0.115 4.226 4.340 0.000 0.000 0.205 486 L C 2.440 179.270 176.870 -0.066 0.000 1.073 486 L CA 0.473 55.253 54.840 -0.100 0.000 0.744 486 L CB -0.537 41.537 42.059 0.025 0.000 0.898 486 L HN 0.310 nan 8.230 nan 0.000 0.435 487 V N -0.144 119.740 119.914 -0.050 0.000 2.428 487 V HA -0.353 3.767 4.120 0.000 0.000 0.255 487 V C 2.452 178.521 176.094 -0.040 0.000 1.080 487 V CA 2.198 64.478 62.300 -0.033 0.000 1.083 487 V CB -0.817 30.988 31.823 -0.030 0.000 0.665 487 V HN 0.453 nan 8.190 nan 0.000 0.461 488 R N -0.678 119.777 120.500 -0.075 0.000 2.307 488 R HA 0.307 4.647 4.340 0.000 0.000 0.200 488 R C 1.350 177.604 176.300 -0.075 0.000 0.893 488 R CA 0.690 56.750 56.100 -0.067 0.000 1.042 488 R CB 0.861 31.116 30.300 -0.074 0.000 1.059 488 R HN 0.585 nan 8.270 nan 0.000 0.530 489 G N 1.831 110.550 108.800 -0.135 0.000 2.248 489 G HA2 -0.170 3.790 3.960 0.000 0.000 0.263 489 G HA3 -0.170 3.790 3.960 0.000 0.000 0.263 489 G C -0.349 174.450 174.900 -0.169 0.000 1.082 489 G CA -0.130 44.914 45.100 -0.093 0.000 0.863 489 G HN 0.145 nan 8.290 nan 0.000 0.495 490 I N 0.074 120.374 120.570 -0.450 0.000 2.389 490 I HA 0.636 4.806 4.170 0.000 0.000 0.288 490 I C -0.276 175.517 176.117 -0.539 0.000 0.999 490 I CA -0.872 60.242 61.300 -0.311 0.000 1.129 490 I CB 1.054 38.947 38.000 -0.179 0.000 1.288 490 I HN 0.026 nan 8.210 nan 0.000 0.444 491 F N 5.887 125.843 119.950 0.010 0.000 2.563 491 F HA 0.546 5.073 4.527 0.000 0.000 0.316 491 F C -2.095 173.713 175.800 0.013 0.000 1.076 491 F CA -2.349 55.661 58.000 0.017 0.000 0.921 491 F CB 1.408 40.416 39.000 0.014 0.000 1.209 491 F HN 0.234 nan 8.300 nan 0.000 0.462 492 P HA 0.056 nan 4.420 nan 0.000 0.266 492 P C -0.270 177.090 177.300 0.099 0.000 1.193 492 P CA -0.064 63.109 63.100 0.121 0.000 0.770 492 P CB 0.302 32.076 31.700 0.123 0.000 0.836 493 T N -0.556 114.029 114.554 0.051 0.000 2.918 493 T HA 0.743 5.093 4.350 0.000 0.000 0.283 493 T C -0.313 174.404 174.700 0.028 0.000 1.001 493 T CA -0.670 61.445 62.100 0.025 0.000 1.041 493 T CB 1.182 70.036 68.868 -0.023 0.000 1.028 493 T HN 0.485 nan 8.240 nan 0.000 0.511 494 A N 0.962 123.794 122.820 0.021 0.000 2.572 494 A HA 0.743 5.063 4.320 0.000 0.000 0.295 494 A C -1.224 176.377 177.584 0.029 0.000 1.072 494 A CA -0.811 51.246 52.037 0.034 0.000 0.691 494 A CB 1.865 20.888 19.000 0.038 0.000 1.291 494 A HN 0.929 nan 8.150 nan 0.000 0.404 495 V N 1.951 121.895 119.914 0.049 0.000 2.760 495 V HA 0.508 4.628 4.120 0.000 0.000 0.309 495 V C -0.748 175.393 176.094 0.080 0.000 1.077 495 V CA -0.256 62.075 62.300 0.052 0.000 0.910 495 V CB 1.803 33.659 31.823 0.056 0.000 1.008 495 V HN 0.767 nan 8.190 nan 0.000 0.424 496 I N 5.064 125.678 120.570 0.073 0.000 2.603 496 I HA 0.598 4.768 4.170 0.000 0.000 0.300 496 I C -0.882 175.292 176.117 0.095 0.000 1.017 496 I CA -0.715 60.656 61.300 0.118 0.000 1.098 496 I CB 2.102 40.172 38.000 0.115 0.000 1.279 496 I HN 0.414 nan 8.210 nan 0.000 0.437 497 I N 4.228 124.876 120.570 0.130 0.000 2.499 497 I HA 0.390 4.561 4.170 0.000 0.000 0.288 497 I C -1.288 174.834 176.117 0.008 0.000 1.048 497 I CA -0.559 60.782 61.300 0.068 0.000 1.062 497 I CB 1.799 39.881 38.000 0.136 0.000 1.238 497 I HN 0.564 nan 8.210 nan 0.000 0.426 498 D N 4.572 124.871 120.400 -0.168 0.000 2.732 498 D HA 0.482 5.122 4.640 0.000 0.000 0.292 498 D C 0.836 176.648 176.300 -0.812 0.000 1.135 498 D CA -0.652 53.087 54.000 -0.435 0.000 1.071 498 D CB 1.062 41.789 40.800 -0.123 0.000 1.457 498 D HN 0.392 nan 8.370 nan 0.000 0.547 499 A N -0.289 122.007 122.820 -0.874 0.000 2.042 499 A HA -0.223 4.097 4.320 0.000 0.000 0.222 499 A C 1.449 178.984 177.584 -0.081 0.000 1.167 499 A CA 2.014 53.740 52.037 -0.518 0.000 0.649 499 A CB -0.821 18.090 19.000 -0.147 0.000 0.809 499 A HN 0.546 nan 8.150 nan 0.000 0.457 500 D N -1.302 119.037 120.400 -0.102 0.000 2.194 500 D HA 0.312 4.952 4.640 0.000 0.000 0.204 500 D C 1.176 177.402 176.300 -0.124 0.000 0.964 500 D CA 1.572 55.541 54.000 -0.050 0.000 0.846 500 D CB 0.203 40.970 40.800 -0.055 0.000 0.962 500 D HN 0.600 nan 8.370 nan 0.000 0.490 501 G N -0.914 107.748 108.800 -0.229 0.000 2.356 501 G HA2 0.420 4.380 3.960 0.000 0.000 0.288 501 G HA3 0.420 4.380 3.960 0.000 0.000 0.288 501 G C -1.730 172.997 174.900 -0.289 0.000 1.302 501 G CA -0.214 44.596 45.100 -0.483 0.000 0.887 501 G HN 0.243 nan 8.290 nan 0.000 0.521 502 A N -0.721 121.941 122.820 -0.263 0.000 2.288 502 A HA 0.859 5.179 4.320 0.000 0.000 0.320 502 A C -0.440 177.100 177.584 -0.074 0.000 1.217 502 A CA -0.536 51.437 52.037 -0.106 0.000 0.840 502 A CB 1.518 20.484 19.000 -0.057 0.000 1.179 502 A HN 1.719 nan 8.150 nan 0.000 0.504 503 V N 2.245 122.139 119.914 -0.034 0.000 2.925 503 V HA 0.289 4.409 4.120 0.000 0.000 0.311 503 V C -0.789 175.302 176.094 -0.005 0.000 1.104 503 V CA -1.053 61.232 62.300 -0.025 0.000 0.954 503 V CB 2.214 34.018 31.823 -0.031 0.000 1.022 503 V HN 0.910 nan 8.190 nan 0.000 0.427 504 D N 2.212 122.608 120.400 -0.006 0.000 2.450 504 D HA 0.145 4.785 4.640 0.000 0.000 0.247 504 D C -0.131 176.166 176.300 -0.005 0.000 1.162 504 D CA 0.223 54.221 54.000 -0.003 0.000 0.879 504 D CB 1.755 42.551 40.800 -0.007 0.000 1.163 504 D HN 0.226 nan 8.370 nan 0.000 0.472 505 V N 5.471 125.384 119.914 -0.002 0.000 2.470 505 V HA 0.110 4.230 4.120 0.000 0.000 0.276 505 V C -1.849 174.237 176.094 -0.014 0.000 1.040 505 V CA -1.283 61.012 62.300 -0.009 0.000 1.008 505 V CB 0.663 32.482 31.823 -0.006 0.000 0.990 505 V HN 0.373 nan 8.190 nan 0.000 0.477 506 P HA 0.127 nan 4.420 nan 0.000 0.271 506 P C 0.914 178.191 177.300 -0.037 0.000 1.216 506 P CA -0.341 62.745 63.100 -0.023 0.000 0.771 506 P CB 0.497 32.181 31.700 -0.027 0.000 0.864 507 E N 1.039 121.223 120.200 -0.026 0.000 2.219 507 E HA -0.223 4.127 4.350 0.000 0.000 0.198 507 E C 1.092 177.607 176.600 -0.142 0.000 0.998 507 E CA 1.496 57.868 56.400 -0.046 0.000 0.818 507 E CB -0.718 29.001 29.700 0.031 0.000 0.741 507 E HN 0.299 nan 8.360 nan 0.000 0.477 508 S N 1.530 117.166 115.700 -0.106 0.000 2.377 508 S HA -0.286 4.184 4.470 0.000 0.000 0.224 508 S C 1.978 176.485 174.600 -0.155 0.000 1.042 508 S CA 1.764 59.890 58.200 -0.124 0.000 1.086 508 S CB -0.466 62.689 63.200 -0.074 0.000 0.995 508 S HN 0.326 nan 8.310 nan 0.000 0.428 509 R N 0.680 121.111 120.500 -0.116 0.000 2.189 509 R HA 0.092 4.433 4.340 0.000 0.000 0.223 509 R C 2.049 178.269 176.300 -0.134 0.000 1.092 509 R CA 0.774 56.808 56.100 -0.110 0.000 0.989 509 R CB -0.267 29.986 30.300 -0.078 0.000 0.876 509 R HN 0.464 nan 8.270 nan 0.000 0.457 510 I N -0.165 120.312 120.570 -0.156 0.000 2.235 510 I HA -0.135 4.036 4.170 0.000 0.000 0.241 510 I C 2.481 178.399 176.117 -0.332 0.000 1.085 510 I CA 1.021 62.222 61.300 -0.164 0.000 1.378 510 I CB -0.429 37.518 38.000 -0.088 0.000 1.076 510 I HN 0.177 nan 8.210 nan 0.000 0.415 511 A N 0.526 122.960 122.820 -0.644 0.000 1.908 511 A HA -0.294 4.026 4.320 0.000 0.000 0.218 511 A C 2.313 179.557 177.584 -0.568 0.000 1.181 511 A CA 2.161 53.442 52.037 -1.259 0.000 0.627 511 A CB -0.773 17.380 19.000 -1.411 0.000 0.818 511 A HN 0.529 nan 8.150 nan 0.000 0.445 512 E N -0.272 119.724 120.200 -0.339 0.000 2.023 512 E HA -0.211 4.139 4.350 0.000 0.000 0.196 512 E C 2.014 178.523 176.600 -0.150 0.000 1.003 512 E CA 1.373 57.659 56.400 -0.190 0.000 0.809 512 E CB -0.277 29.338 29.700 -0.143 0.000 0.755 512 E HN 0.584 nan 8.360 nan 0.000 0.449 513 L N 0.471 121.608 121.223 -0.144 0.000 2.043 513 L HA -0.249 4.091 4.340 0.000 0.000 0.212 513 L C 2.653 179.469 176.870 -0.090 0.000 1.075 513 L CA 1.322 56.101 54.840 -0.101 0.000 0.752 513 L CB -0.431 41.580 42.059 -0.081 0.000 0.891 513 L HN 0.287 nan 8.230 nan 0.000 0.432 514 A N -0.087 122.676 122.820 -0.094 0.000 1.865 514 A HA -0.256 4.064 4.320 0.000 0.000 0.217 514 A C 2.321 179.877 177.584 -0.046 0.000 1.191 514 A CA 1.836 53.863 52.037 -0.017 0.000 0.623 514 A CB -0.562 18.523 19.000 0.141 0.000 0.826 514 A HN 0.370 nan 8.150 nan 0.000 0.444 515 R N -0.649 119.827 120.500 -0.040 0.000 2.096 515 R HA -0.080 4.260 4.340 0.000 0.000 0.235 515 R C 2.509 178.770 176.300 -0.065 0.000 1.127 515 R CA 1.078 57.160 56.100 -0.029 0.000 0.968 515 R CB -0.600 29.689 30.300 -0.018 0.000 0.861 515 R HN 0.540 nan 8.270 nan 0.000 0.440 516 A N 2.121 124.895 122.820 -0.076 0.000 1.869 516 A HA -0.208 4.112 4.320 0.000 0.000 0.218 516 A C 2.120 179.643 177.584 -0.102 0.000 1.203 516 A CA 1.697 53.688 52.037 -0.077 0.000 0.638 516 A CB -0.531 18.425 19.000 -0.072 0.000 0.831 516 A HN 0.137 nan 8.150 nan 0.000 0.450 517 I N -0.155 120.328 120.570 -0.145 0.000 2.286 517 I HA -0.217 3.953 4.170 0.000 0.000 0.248 517 I C 2.419 178.350 176.117 -0.309 0.000 1.115 517 I CA 1.290 62.453 61.300 -0.228 0.000 1.392 517 I CB -1.483 36.331 38.000 -0.310 0.000 1.065 517 I HN 0.331 nan 8.210 nan 0.000 0.418 518 I N 0.963 121.357 120.570 -0.295 0.000 2.202 518 I HA -0.234 3.936 4.170 0.000 0.000 0.242 518 I C 2.549 178.605 176.117 -0.101 0.000 1.091 518 I CA 1.301 62.464 61.300 -0.229 0.000 1.368 518 I CB -0.401 37.540 38.000 -0.099 0.000 1.058 518 I HN 0.208 nan 8.210 nan 0.000 0.410 519 E N 0.886 121.042 120.200 -0.074 0.000 2.028 519 E HA -0.199 4.152 4.350 0.000 0.000 0.191 519 E C 2.329 178.905 176.600 -0.040 0.000 0.988 519 E CA 1.803 58.178 56.400 -0.041 0.000 0.799 519 E CB -0.148 29.532 29.700 -0.034 0.000 0.755 519 E HN 0.515 nan 8.360 nan 0.000 0.447 520 S N 0.985 116.653 115.700 -0.055 0.000 2.383 520 S HA -0.200 4.270 4.470 0.000 0.000 0.229 520 S C 1.951 176.532 174.600 -0.031 0.000 1.030 520 S CA 1.007 59.182 58.200 -0.042 0.000 1.002 520 S CB -0.242 62.929 63.200 -0.049 0.000 0.829 520 S HN 0.141 nan 8.310 nan 0.000 0.467 521 R N 0.922 121.395 120.500 -0.044 0.000 2.119 521 R HA 0.176 4.516 4.340 0.000 0.000 0.222 521 R C 1.732 178.037 176.300 0.010 0.000 1.088 521 R CA 0.664 56.759 56.100 -0.008 0.000 0.984 521 R CB -0.360 29.941 30.300 0.002 0.000 0.884 521 R HN 0.470 nan 8.270 nan 0.000 0.447 522 S N 0.000 115.700 115.700 0.001 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.207 58.200 0.011 0.000 1.107 522 S CB 0.000 63.204 63.200 0.007 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517