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_R DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES 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 0.060 0.000 1.109 301 T CA 0.000 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.899 68.868 0.051 0.000 0.612 302 T N 3.239 117.831 114.554 0.063 0.000 3.237 302 T HA 0.532 4.882 4.350 0.000 0.000 0.319 302 T C -0.911 173.835 174.700 0.077 0.000 1.037 302 T CA -0.673 61.472 62.100 0.075 0.000 1.048 302 T CB 0.708 69.626 68.868 0.084 0.000 1.081 302 T HN 0.446 nan 8.240 nan 0.000 0.455 303 I N 2.873 123.491 120.570 0.081 0.000 2.562 303 I HA 0.761 4.931 4.170 0.000 0.000 0.301 303 I C -0.262 175.909 176.117 0.090 0.000 1.003 303 I CA -1.181 60.172 61.300 0.087 0.000 1.127 303 I CB 1.751 39.808 38.000 0.095 0.000 1.304 303 I HN 0.385 nan 8.210 nan 0.000 0.446 304 V N 3.994 123.968 119.914 0.099 0.000 2.808 304 V HA 0.867 4.987 4.120 0.000 0.000 0.308 304 V C -0.986 175.181 176.094 0.121 0.000 1.099 304 V CA -0.326 62.038 62.300 0.106 0.000 0.920 304 V CB 2.023 33.915 31.823 0.115 0.000 1.014 304 V HN 0.969 nan 8.190 nan 0.000 0.425 305 A N 6.467 129.363 122.820 0.126 0.000 2.365 305 A HA 0.948 5.268 4.320 0.000 0.000 0.318 305 A C -1.479 176.203 177.584 0.164 0.000 1.091 305 A CA -0.626 51.498 52.037 0.144 0.000 0.763 305 A CB 1.597 20.682 19.000 0.141 0.000 1.248 305 A HN 0.890 nan 8.150 nan 0.000 0.442 306 L N 1.127 122.466 121.223 0.194 0.000 2.381 306 L HA 0.560 4.900 4.340 0.000 0.000 0.268 306 L C -0.239 176.788 176.870 0.261 0.000 0.997 306 L CA -0.616 54.367 54.840 0.238 0.000 0.818 306 L CB 2.461 44.686 42.059 0.277 0.000 1.310 306 L HN 0.791 nan 8.230 nan 0.000 0.416 307 K N 2.626 123.189 120.400 0.271 0.000 2.307 307 K HA 0.471 4.791 4.320 0.000 0.000 0.263 307 K C -1.516 175.260 176.600 0.293 0.000 0.973 307 K CA -0.487 55.920 56.287 0.200 0.000 0.846 307 K CB 1.169 33.756 32.500 0.145 0.000 1.100 307 K HN 0.430 nan 8.250 nan 0.000 0.438 308 Y N 2.116 122.503 120.300 0.145 0.000 2.633 308 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 308 Y C -2.064 173.880 175.900 0.074 0.000 1.045 308 Y CA -2.590 55.563 58.100 0.088 0.000 1.098 308 Y CB 0.532 39.030 38.460 0.064 0.000 1.296 308 Y HN 0.404 nan 8.280 nan 0.000 0.494 309 P HA -0.238 nan 4.420 nan 0.000 0.216 309 P C 1.537 178.834 177.300 -0.005 0.000 1.167 309 P CA 3.000 66.146 63.100 0.076 0.000 0.914 309 P CB -0.468 31.315 31.700 0.138 0.000 0.793 310 G N -0.944 107.904 108.800 0.080 0.000 2.446 310 G HA2 0.088 4.048 3.960 0.000 0.000 0.217 310 G HA3 0.088 4.048 3.960 0.000 0.000 0.217 310 G C 0.973 175.775 174.900 -0.163 0.000 1.168 310 G CA 1.414 46.546 45.100 0.054 0.000 0.771 310 G HN 0.677 nan 8.290 nan 0.000 0.551 311 G N -1.677 106.599 108.800 -0.872 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 -1.324 173.174 174.900 -0.670 0.000 1.197 311 G CA 0.325 45.188 45.100 -0.396 0.000 1.152 311 G HN 1.027 nan 8.290 nan 0.000 0.571 312 V N -1.730 118.087 119.914 -0.160 0.000 2.823 312 V HA 0.885 5.006 4.120 0.000 0.000 0.312 312 V C -0.583 175.679 176.094 0.280 0.000 1.072 312 V CA -1.021 61.321 62.300 0.070 0.000 0.937 312 V CB 1.310 33.194 31.823 0.101 0.000 1.013 312 V HN 1.216 nan 8.190 nan 0.000 0.430 313 V N 5.110 125.219 119.914 0.324 0.000 2.680 313 V HA 0.838 4.958 4.120 0.000 0.000 0.309 313 V C -0.527 175.679 176.094 0.186 0.000 1.052 313 V CA -0.636 61.815 62.300 0.251 0.000 0.908 313 V CB 1.870 33.831 31.823 0.230 0.000 1.001 313 V HN 1.166 nan 8.190 nan 0.000 0.431 314 M N 6.231 125.920 119.600 0.148 0.000 2.378 314 M HA 0.875 5.355 4.480 0.000 0.000 0.289 314 M C -1.308 175.055 176.300 0.105 0.000 1.136 314 M CA -0.282 55.096 55.300 0.131 0.000 0.917 314 M CB 1.961 34.642 32.600 0.134 0.000 1.669 314 M HN 0.926 nan 8.290 nan 0.000 0.461 315 A N 2.942 125.822 122.820 0.100 0.000 2.520 315 A HA 0.918 5.238 4.320 0.000 0.000 0.298 315 A C -0.974 176.659 177.584 0.083 0.000 1.051 315 A CA -0.341 51.745 52.037 0.083 0.000 0.690 315 A CB 1.770 20.820 19.000 0.083 0.000 1.281 315 A HN 1.042 nan 8.150 nan 0.000 0.402 316 G N 0.971 109.811 108.800 0.067 0.000 2.620 316 G HA2 0.564 4.524 3.960 0.000 0.000 0.301 316 G HA3 0.564 4.524 3.960 0.000 0.000 0.301 316 G C -0.611 174.321 174.900 0.054 0.000 1.347 316 G CA -0.071 45.069 45.100 0.066 0.000 0.971 316 G HN 1.061 nan 8.290 nan 0.000 0.488 317 D N -0.595 119.838 120.400 0.055 0.000 2.273 317 D HA 0.161 4.801 4.640 0.000 0.000 0.247 317 D C 1.003 177.318 176.300 0.026 0.000 1.313 317 D CA -0.202 53.824 54.000 0.043 0.000 0.974 317 D CB 0.585 41.406 40.800 0.035 0.000 1.157 317 D HN 0.439 nan 8.370 nan 0.000 0.533 318 R N -1.454 119.054 120.500 0.013 0.000 2.566 318 R HA 0.232 4.572 4.340 0.000 0.000 0.388 318 R C 0.228 176.527 176.300 -0.001 0.000 0.989 318 R CA -0.676 55.426 56.100 0.003 0.000 1.164 318 R CB -0.320 29.977 30.300 -0.005 0.000 1.459 318 R HN 0.316 nan 8.270 nan 0.000 0.553 319 R N 1.791 122.290 120.500 -0.002 0.000 2.738 319 R HA 0.188 4.528 4.340 0.000 0.000 0.268 319 R C -0.656 175.646 176.300 0.003 0.000 1.062 319 R CA 0.375 56.471 56.100 -0.006 0.000 1.158 319 R CB 0.767 31.060 30.300 -0.011 0.000 1.046 319 R HN 0.093 nan 8.270 nan 0.000 0.493 320 S N 1.618 117.318 115.700 -0.000 0.000 2.750 320 S HA 0.261 4.731 4.470 0.000 0.000 0.276 320 S C -1.331 173.270 174.600 0.001 0.000 1.165 320 S CA -0.604 57.599 58.200 0.005 0.000 1.047 320 S CB 1.215 64.420 63.200 0.007 0.000 1.056 320 S HN 0.699 nan 8.310 nan 0.000 0.481 321 T N 3.220 117.776 114.554 0.003 0.000 2.859 321 T HA 0.554 4.904 4.350 0.000 0.000 0.281 321 T C -0.977 173.724 174.700 0.002 0.000 1.005 321 T CA -0.339 61.762 62.100 0.001 0.000 1.025 321 T CB 1.396 70.265 68.868 0.002 0.000 0.977 321 T HN 0.734 nan 8.240 nan 0.000 0.458 322 Q N 3.607 123.407 119.800 -0.000 0.000 2.533 322 Q HA 0.504 4.844 4.340 0.000 0.000 0.251 322 Q C 0.339 176.339 176.000 -0.001 0.000 0.966 322 Q CA 0.024 55.827 55.803 -0.000 0.000 0.714 322 Q CB 0.451 29.188 28.738 -0.002 0.000 1.284 322 Q HN 1.204 nan 8.270 nan 0.000 0.478 323 G N 3.974 112.774 108.800 0.001 0.000 2.509 323 G HA2 -0.360 3.600 3.960 0.000 0.000 0.259 323 G HA3 -0.360 3.600 3.960 0.000 0.000 0.259 323 G C -0.159 174.741 174.900 0.000 0.000 1.169 323 G CA 0.108 45.208 45.100 0.000 0.000 0.953 323 G HN 0.895 nan 8.290 nan 0.000 0.563 324 N N -0.272 118.427 118.700 -0.002 0.000 2.538 324 N HA 0.478 5.218 4.740 0.000 0.000 0.291 324 N C 0.219 175.725 175.510 -0.007 0.000 1.323 324 N CA -0.139 52.909 53.050 -0.004 0.000 0.934 324 N CB 0.612 39.097 38.487 -0.004 0.000 1.255 324 N HN 0.676 nan 8.380 nan 0.000 0.509 325 M N 1.583 121.180 119.600 -0.006 0.000 2.204 325 M HA 0.375 4.855 4.480 0.000 0.000 0.293 325 M C -1.562 174.733 176.300 -0.008 0.000 0.994 325 M CA -0.744 54.552 55.300 -0.008 0.000 0.925 325 M CB 1.756 34.353 32.600 -0.006 0.000 1.577 325 M HN -0.000 nan 8.290 nan 0.000 0.439 326 I N 3.741 124.304 120.570 -0.011 0.000 2.648 326 I HA 0.035 4.205 4.170 0.000 0.000 0.284 326 I C 0.962 177.073 176.117 -0.010 0.000 1.153 326 I CA 0.853 62.145 61.300 -0.012 0.000 1.426 326 I CB 1.307 39.297 38.000 -0.017 0.000 1.381 326 I HN 0.827 nan 8.210 nan 0.000 0.571 327 S N 2.281 117.977 115.700 -0.008 0.000 2.960 327 S HA 0.596 5.066 4.470 0.000 0.000 0.256 327 S C 0.112 174.709 174.600 -0.004 0.000 1.017 327 S CA -0.005 58.192 58.200 -0.005 0.000 1.144 327 S CB 0.207 63.405 63.200 -0.003 0.000 1.109 327 S HN 0.953 nan 8.310 nan 0.000 0.638 328 G N 1.492 110.288 108.800 -0.007 0.000 2.616 328 G HA2 0.540 4.500 3.960 0.000 0.000 0.294 328 G HA3 0.540 4.500 3.960 0.000 0.000 0.294 328 G C -0.605 174.287 174.900 -0.012 0.000 1.489 328 G CA -0.997 44.099 45.100 -0.006 0.000 0.836 328 G HN 0.230 nan 8.290 nan 0.000 0.527 329 R N -0.205 120.285 120.500 -0.016 0.000 2.527 329 R HA 0.282 4.622 4.340 0.000 0.000 0.402 329 R C -0.487 175.796 176.300 -0.028 0.000 0.933 329 R CA 0.070 56.153 56.100 -0.027 0.000 1.171 329 R CB 0.742 31.020 30.300 -0.037 0.000 1.612 329 R HN 0.478 nan 8.270 nan 0.000 0.546 330 D N 0.207 120.597 120.400 -0.016 0.000 2.615 330 D HA 0.045 4.685 4.640 0.000 0.000 0.274 330 D C -0.057 176.238 176.300 -0.008 0.000 1.512 330 D CA -0.232 53.760 54.000 -0.014 0.000 0.803 330 D CB 0.164 40.957 40.800 -0.011 0.000 1.182 330 D HN -0.072 nan 8.370 nan 0.000 0.473 331 V N 1.754 121.666 119.914 -0.003 0.000 2.572 331 V HA 0.160 4.280 4.120 0.000 0.000 0.291 331 V C 0.997 177.078 176.094 -0.022 0.000 1.039 331 V CA -0.349 61.953 62.300 0.004 0.000 1.055 331 V CB 0.681 32.516 31.823 0.021 0.000 0.969 331 V HN 0.044 nan 8.190 nan 0.000 0.482 332 R N 4.460 124.926 120.500 -0.058 0.000 2.288 332 R HA 0.204 4.544 4.340 0.000 0.000 0.330 332 R C 0.502 176.686 176.300 -0.194 0.000 1.069 332 R CA -0.065 55.919 56.100 -0.194 0.000 0.941 332 R CB 0.540 30.621 30.300 -0.365 0.000 0.998 332 R HN 0.692 nan 8.270 nan 0.000 0.452 333 K N 0.773 121.105 120.400 -0.114 0.000 2.354 333 K HA 0.139 4.459 4.320 0.000 0.000 0.194 333 K C 0.319 176.951 176.600 0.052 0.000 1.045 333 K CA 0.345 56.648 56.287 0.027 0.000 1.026 333 K CB 0.871 33.407 32.500 0.059 0.000 0.866 333 K HN 0.168 nan 8.250 nan 0.000 0.530 334 V N 1.705 121.555 119.914 -0.106 0.000 2.459 334 V HA 0.339 4.459 4.120 0.000 0.000 0.295 334 V C -1.097 174.902 176.094 -0.159 0.000 1.029 334 V CA -0.853 61.444 62.300 -0.006 0.000 0.874 334 V CB 0.850 32.684 31.823 0.018 0.000 0.985 334 V HN 0.024 nan 8.190 nan 0.000 0.438 335 Y N 3.197 123.538 120.300 0.068 0.000 2.545 335 Y HA 0.609 5.159 4.550 0.000 0.000 0.348 335 Y C 0.116 176.049 175.900 0.055 0.000 1.002 335 Y CA -0.967 57.167 58.100 0.058 0.000 1.039 335 Y CB 1.836 40.333 38.460 0.061 0.000 1.271 335 Y HN 0.437 nan 8.280 nan 0.000 0.467 336 I N 2.357 123.044 120.570 0.195 0.000 2.352 336 I HA 0.120 4.290 4.170 0.000 0.000 0.290 336 I C 0.476 176.650 176.117 0.094 0.000 1.036 336 I CA 0.152 61.520 61.300 0.114 0.000 1.336 336 I CB 1.264 39.299 38.000 0.059 0.000 1.407 336 I HN 0.819 nan 8.210 nan 0.000 0.497 337 T N 3.295 117.882 114.554 0.055 0.000 2.901 337 T HA 0.009 4.359 4.350 0.000 0.000 0.252 337 T C 0.276 174.925 174.700 -0.085 0.000 1.035 337 T CA 0.540 62.613 62.100 -0.044 0.000 1.142 337 T CB -0.068 68.720 68.868 -0.133 0.000 0.869 337 T HN 0.827 nan 8.240 nan 0.000 0.442 338 D N -0.387 119.984 120.400 -0.048 0.000 2.825 338 D HA 0.155 4.795 4.640 0.000 0.000 0.327 338 D C -0.144 176.134 176.300 -0.037 0.000 1.277 338 D CA -0.580 53.397 54.000 -0.038 0.000 0.950 338 D CB 0.145 40.923 40.800 -0.037 0.000 1.438 338 D HN -0.232 nan 8.370 nan 0.000 0.526 339 D N -0.850 119.506 120.400 -0.073 0.000 2.191 339 D HA -0.206 4.434 4.640 0.000 0.000 0.195 339 D C 0.552 176.581 176.300 -0.452 0.000 1.003 339 D CA 1.823 55.664 54.000 -0.265 0.000 0.867 339 D CB -0.043 40.579 40.800 -0.297 0.000 0.926 339 D HN 0.429 nan 8.370 nan 0.000 0.450 340 Y N -0.666 119.663 120.300 0.048 0.000 2.682 340 Y HA 0.227 4.777 4.550 0.000 0.000 0.251 340 Y C 0.028 176.008 175.900 0.133 0.000 1.172 340 Y CA -0.215 57.937 58.100 0.086 0.000 1.186 340 Y CB 1.024 39.550 38.460 0.111 0.000 1.216 340 Y HN -0.281 nan 8.280 nan 0.000 0.540 341 T N 0.619 115.289 114.554 0.193 0.000 2.928 341 T HA 0.793 5.143 4.350 0.000 0.000 0.296 341 T C -0.557 174.228 174.700 0.142 0.000 1.000 341 T CA -0.720 61.502 62.100 0.203 0.000 0.989 341 T CB 1.703 70.674 68.868 0.172 0.000 1.005 341 T HN 0.122 nan 8.240 nan 0.000 0.442 342 A N 1.969 124.893 122.820 0.173 0.000 2.374 342 A HA 0.906 5.227 4.320 0.000 0.000 0.317 342 A C -0.185 177.513 177.584 0.190 0.000 1.094 342 A CA -0.886 51.247 52.037 0.161 0.000 0.765 342 A CB 1.862 20.947 19.000 0.142 0.000 1.268 342 A HN 0.720 nan 8.150 nan 0.000 0.438 343 T N 0.820 115.494 114.554 0.201 0.000 2.937 343 T HA 0.626 4.977 4.350 0.000 0.000 0.297 343 T C -0.039 174.790 174.700 0.214 0.000 0.991 343 T CA 0.243 62.461 62.100 0.196 0.000 0.990 343 T CB 0.803 69.793 68.868 0.204 0.000 0.991 343 T HN 1.356 nan 8.240 nan 0.000 0.440 344 G N 3.515 112.419 108.800 0.173 0.000 2.400 344 G HA2 0.699 4.659 3.960 0.000 0.000 0.333 344 G HA3 0.699 4.659 3.960 0.000 0.000 0.333 344 G C -1.050 173.941 174.900 0.151 0.000 1.143 344 G CA -0.852 44.353 45.100 0.176 0.000 0.914 344 G HN 0.825 nan 8.290 nan 0.000 0.480 345 I N -0.357 120.314 120.570 0.168 0.000 2.571 345 I HA 0.749 4.919 4.170 0.000 0.000 0.289 345 I C 0.119 176.315 176.117 0.131 0.000 1.115 345 I CA -1.565 59.826 61.300 0.151 0.000 1.045 345 I CB 1.444 39.557 38.000 0.188 0.000 1.238 345 I HN 0.660 nan 8.210 nan 0.000 0.424 346 A N 3.454 126.340 122.820 0.110 0.000 2.284 346 A HA 1.060 5.380 4.320 0.000 0.000 0.317 346 A C 0.587 178.215 177.584 0.074 0.000 1.120 346 A CA -0.202 51.887 52.037 0.086 0.000 0.900 346 A CB 0.439 19.486 19.000 0.078 0.000 1.319 346 A HN 2.178 nan 8.150 nan 0.000 0.494 347 G N -1.090 107.742 108.800 0.054 0.000 2.632 347 G HA2 0.017 3.977 3.960 0.000 0.000 0.224 347 G HA3 0.017 3.977 3.960 0.000 0.000 0.224 347 G C 0.080 174.992 174.900 0.020 0.000 1.341 347 G CA -0.231 44.891 45.100 0.037 0.000 0.880 347 G HN 1.670 nan 8.290 nan 0.000 0.566 348 T N 1.283 115.837 114.554 -0.001 0.000 2.718 348 T HA 0.330 4.680 4.350 0.000 0.000 0.265 348 T C 1.850 176.534 174.700 -0.027 0.000 1.014 348 T CA 1.254 63.341 62.100 -0.021 0.000 1.172 348 T CB 0.787 69.629 68.868 -0.044 0.000 1.007 348 T HN 1.866 nan 8.240 nan 0.000 0.500 349 A N 3.891 126.704 122.820 -0.012 0.000 1.969 349 A HA 0.103 4.423 4.320 0.000 0.000 0.218 349 A C 2.553 180.122 177.584 -0.024 0.000 1.169 349 A CA 1.463 53.500 52.037 0.000 0.000 0.635 349 A CB -0.863 18.145 19.000 0.013 0.000 0.810 349 A HN 0.964 nan 8.150 nan 0.000 0.445 350 A N -0.345 122.446 122.820 -0.047 0.000 1.908 350 A HA -0.047 4.274 4.320 0.000 0.000 0.218 350 A C 2.146 179.651 177.584 -0.131 0.000 1.181 350 A CA 2.015 54.009 52.037 -0.072 0.000 0.627 350 A CB -0.867 18.092 19.000 -0.069 0.000 0.818 350 A HN 0.536 nan 8.150 nan 0.000 0.445 351 V N -0.536 119.267 119.914 -0.185 0.000 2.719 351 V HA -0.055 4.065 4.120 0.000 0.000 0.252 351 V C 2.852 178.730 176.094 -0.361 0.000 1.065 351 V CA 1.243 63.320 62.300 -0.371 0.000 1.086 351 V CB -1.388 30.152 31.823 -0.472 0.000 0.700 351 V HN 0.594 nan 8.190 nan 0.000 0.467 352 A N 1.111 123.843 122.820 -0.147 0.000 1.849 352 A HA -0.185 4.135 4.320 0.000 0.000 0.217 352 A C 2.352 179.916 177.584 -0.033 0.000 1.202 352 A CA 2.524 54.552 52.037 -0.015 0.000 0.629 352 A CB -0.962 18.075 19.000 0.060 0.000 0.834 352 A HN 0.352 nan 8.150 nan 0.000 0.447 353 V N 0.427 120.314 119.914 -0.046 0.000 2.490 353 V HA -0.249 3.871 4.120 0.000 0.000 0.250 353 V C 2.473 178.463 176.094 -0.175 0.000 1.061 353 V CA 2.237 64.456 62.300 -0.135 0.000 1.064 353 V CB -0.946 30.869 31.823 -0.012 0.000 0.670 353 V HN 0.769 nan 8.190 nan 0.000 0.461 354 E N -0.010 120.110 120.200 -0.133 0.000 2.047 354 E HA -0.199 4.151 4.350 0.000 0.000 0.191 354 E C 2.197 178.781 176.600 -0.027 0.000 0.987 354 E CA 1.288 57.620 56.400 -0.114 0.000 0.799 354 E CB -0.142 29.459 29.700 -0.166 0.000 0.752 354 E HN 0.453 nan 8.360 nan 0.000 0.449 355 F N 1.358 121.244 119.950 -0.107 0.000 2.046 355 F HA -0.180 4.347 4.527 0.000 0.000 0.297 355 F C 2.598 178.342 175.800 -0.093 0.000 1.123 355 F CA 1.186 59.122 58.000 -0.107 0.000 1.199 355 F CB -1.424 37.499 39.000 -0.128 0.000 0.972 355 F HN 0.139 nan 8.300 nan 0.000 0.474 356 A N 0.017 122.866 122.820 0.048 0.000 1.869 356 A HA -0.303 4.017 4.320 0.000 0.000 0.218 356 A C 2.439 179.959 177.584 -0.107 0.000 1.203 356 A CA 2.418 54.386 52.037 -0.116 0.000 0.638 356 A CB -1.053 17.579 19.000 -0.614 0.000 0.831 356 A HN 0.377 nan 8.150 nan 0.000 0.450 357 R N -0.726 119.663 120.500 -0.184 0.000 2.080 357 R HA -0.156 4.184 4.340 0.000 0.000 0.236 357 R C 2.147 178.435 176.300 -0.020 0.000 1.137 357 R CA 1.947 57.982 56.100 -0.109 0.000 0.943 357 R CB -0.494 29.738 30.300 -0.113 0.000 0.846 357 R HN 0.472 nan 8.270 nan 0.000 0.431 358 L N 0.256 121.494 121.223 0.026 0.000 2.027 358 L HA -0.166 4.174 4.340 0.000 0.000 0.206 358 L C 2.179 179.114 176.870 0.109 0.000 1.074 358 L CA 1.751 56.626 54.840 0.059 0.000 0.745 358 L CB -1.063 41.047 42.059 0.084 0.000 0.898 358 L HN 0.245 nan 8.230 nan 0.000 0.433 359 Y N 1.092 121.376 120.300 -0.026 0.000 2.053 359 Y HA -0.309 4.241 4.550 0.000 0.000 0.277 359 Y C 2.527 178.406 175.900 -0.034 0.000 1.159 359 Y CA 1.783 59.849 58.100 -0.057 0.000 1.125 359 Y CB -1.248 37.148 38.460 -0.107 0.000 0.969 359 Y HN 0.303 nan 8.280 nan 0.000 0.492 360 A N -0.347 122.405 122.820 -0.113 0.000 1.940 360 A HA -0.271 4.049 4.320 0.000 0.000 0.221 360 A C 2.449 179.975 177.584 -0.098 0.000 1.190 360 A CA 2.943 54.871 52.037 -0.181 0.000 0.647 360 A CB -1.488 17.460 19.000 -0.086 0.000 0.821 360 A HN 0.384 nan 8.150 nan 0.000 0.457 361 V N -0.416 119.479 119.914 -0.031 0.000 2.358 361 V HA -0.244 3.876 4.120 0.000 0.000 0.246 361 V C 2.481 178.600 176.094 0.041 0.000 1.047 361 V CA 2.199 64.499 62.300 0.000 0.000 1.035 361 V CB -0.738 31.080 31.823 -0.009 0.000 0.658 361 V HN 0.720 nan 8.190 nan 0.000 0.452 362 E N 0.057 120.286 120.200 0.048 0.000 2.077 362 E HA -0.186 4.164 4.350 0.000 0.000 0.193 362 E C 2.286 178.959 176.600 0.122 0.000 0.989 362 E CA 1.215 57.686 56.400 0.119 0.000 0.800 362 E CB -0.076 29.706 29.700 0.137 0.000 0.746 362 E HN 0.535 nan 8.360 nan 0.000 0.452 363 L N 0.662 121.872 121.223 -0.022 0.000 1.970 363 L HA -0.236 4.104 4.340 0.000 0.000 0.212 363 L C 2.760 179.663 176.870 0.054 0.000 1.071 363 L CA 1.850 56.660 54.840 -0.049 0.000 0.751 363 L CB -0.590 41.321 42.059 -0.246 0.000 0.889 363 L HN 0.274 nan 8.230 nan 0.000 0.432 364 E N -0.777 119.443 120.200 0.032 0.000 2.118 364 E HA -0.301 4.049 4.350 0.000 0.000 0.195 364 E C 2.186 178.850 176.600 0.107 0.000 0.992 364 E CA 1.191 57.625 56.400 0.057 0.000 0.804 364 E CB -0.129 29.591 29.700 0.033 0.000 0.741 364 E HN 0.512 nan 8.360 nan 0.000 0.458 365 H N -0.918 118.175 119.070 0.037 0.000 2.353 365 H HA -0.209 4.347 4.556 0.000 0.000 0.300 365 H C 1.974 177.341 175.328 0.065 0.000 1.090 365 H CA 1.810 57.884 56.048 0.043 0.000 1.327 365 H CB -0.165 29.625 29.762 0.047 0.000 1.383 365 H HN 0.327 nan 8.280 nan 0.000 0.508 366 Y N 1.633 121.879 120.300 -0.090 0.000 2.145 366 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 366 Y C 2.794 178.630 175.900 -0.106 0.000 1.145 366 Y CA 2.123 60.139 58.100 -0.139 0.000 1.148 366 Y CB -0.357 38.072 38.460 -0.051 0.000 0.981 366 Y HN 0.314 nan 8.280 nan 0.000 0.507 367 E N 0.249 120.476 120.200 0.045 0.000 2.038 367 E HA -0.270 4.081 4.350 0.000 0.000 0.195 367 E C 2.130 178.666 176.600 -0.106 0.000 1.000 367 E CA 1.746 58.136 56.400 -0.016 0.000 0.803 367 E CB -0.140 29.594 29.700 0.056 0.000 0.750 367 E HN 0.465 nan 8.360 nan 0.000 0.448 368 K N 0.043 120.395 120.400 -0.080 0.000 2.152 368 K HA -0.150 4.170 4.320 0.000 0.000 0.206 368 K C 2.247 178.759 176.600 -0.147 0.000 1.048 368 K CA 1.027 57.266 56.287 -0.080 0.000 0.933 368 K CB -0.047 32.436 32.500 -0.028 0.000 0.721 368 K HN 0.246 nan 8.250 nan 0.000 0.447 369 L N 0.534 121.601 121.223 -0.260 0.000 2.071 369 L HA -0.110 4.230 4.340 0.000 0.000 0.201 369 L C 1.969 178.654 176.870 -0.309 0.000 1.076 369 L CA 0.955 55.616 54.840 -0.300 0.000 0.755 369 L CB -0.056 41.751 42.059 -0.420 0.000 0.915 369 L HN 0.073 nan 8.230 nan 0.000 0.445 370 E N -0.257 119.652 120.200 -0.484 0.000 2.478 370 E HA 0.060 4.410 4.350 0.000 0.000 0.194 370 E C 1.468 177.922 176.600 -0.244 0.000 1.045 370 E CA 0.757 56.897 56.400 -0.433 0.000 0.868 370 E CB 0.395 29.641 29.700 -0.757 0.000 0.885 370 E HN 0.508 nan 8.360 nan 0.000 0.505 371 G N 0.410 109.094 108.800 -0.194 0.000 2.179 371 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 371 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 371 G C 0.243 175.119 174.900 -0.040 0.000 0.977 371 G CA 0.461 45.507 45.100 -0.091 0.000 0.641 371 G HN 0.166 nan 8.290 nan 0.000 0.533 372 V N 1.718 121.611 119.914 -0.035 0.000 2.808 372 V HA 0.578 4.698 4.120 0.000 0.000 0.308 372 V C -2.064 174.120 176.094 0.150 0.000 1.099 372 V CA -1.421 60.916 62.300 0.062 0.000 0.920 372 V CB 2.613 34.488 31.823 0.087 0.000 1.014 372 V HN 0.129 nan 8.190 nan 0.000 0.425 373 P HA 0.189 nan 4.420 nan 0.000 0.270 373 P C -0.276 177.155 177.300 0.218 0.000 1.223 373 P CA -0.139 63.076 63.100 0.192 0.000 0.785 373 P CB 0.885 32.659 31.700 0.123 0.000 0.923 374 L N 0.901 122.199 121.223 0.126 0.000 2.473 374 L HA 0.076 4.416 4.340 0.000 0.000 0.268 374 L C 1.231 178.105 176.870 0.006 0.000 1.215 374 L CA 0.045 54.847 54.840 -0.064 0.000 0.823 374 L CB -0.355 41.544 42.059 -0.267 0.000 1.099 374 L HN 0.404 nan 8.230 nan 0.000 0.483 375 T N 0.630 115.185 114.554 0.001 0.000 2.855 375 T HA -0.097 4.253 4.350 0.000 0.000 0.322 375 T C 0.843 175.565 174.700 0.037 0.000 1.088 375 T CA -0.181 61.955 62.100 0.059 0.000 1.104 375 T CB 0.323 69.219 68.868 0.046 0.000 0.996 375 T HN 0.427 nan 8.240 nan 0.000 0.549 376 F N 1.750 121.671 119.950 -0.049 0.000 2.161 376 F HA -0.096 4.431 4.527 0.000 0.000 0.300 376 F C 2.367 178.115 175.800 -0.087 0.000 1.089 376 F CA 1.471 59.434 58.000 -0.061 0.000 1.282 376 F CB -0.807 38.155 39.000 -0.063 0.000 1.010 376 F HN 0.701 nan 8.300 nan 0.000 0.485 377 A N 0.237 123.026 122.820 -0.051 0.000 1.892 377 A HA -0.142 4.178 4.320 0.000 0.000 0.218 377 A C 2.554 179.975 177.584 -0.271 0.000 1.188 377 A CA 1.980 53.919 52.037 -0.164 0.000 0.631 377 A CB -1.788 17.185 19.000 -0.045 0.000 0.822 377 A HN 0.494 nan 8.150 nan 0.000 0.447 378 G N -0.488 108.188 108.800 -0.207 0.000 2.433 378 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 378 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 378 G C 1.640 176.383 174.900 -0.263 0.000 1.186 378 G CA 1.097 46.057 45.100 -0.233 0.000 0.779 378 G HN 0.574 nan 8.290 nan 0.000 0.543 379 K N -0.047 120.195 120.400 -0.263 0.000 2.077 379 K HA -0.126 4.194 4.320 0.000 0.000 0.213 379 K C 2.424 178.870 176.600 -0.257 0.000 1.051 379 K CA 1.389 57.551 56.287 -0.207 0.000 0.929 379 K CB -0.338 32.015 32.500 -0.244 0.000 0.715 379 K HN 0.336 nan 8.250 nan 0.000 0.451 380 I N 1.059 121.325 120.570 -0.507 0.000 2.163 380 I HA -0.308 3.862 4.170 0.000 0.000 0.243 380 I C 2.258 178.090 176.117 -0.475 0.000 1.085 380 I CA 1.226 62.199 61.300 -0.545 0.000 1.347 380 I CB -0.329 37.152 38.000 -0.865 0.000 1.044 380 I HN 0.249 nan 8.210 nan 0.000 0.408 381 N N 0.657 119.088 118.700 -0.450 0.000 2.142 381 N HA -0.164 4.576 4.740 0.000 0.000 0.186 381 N C 1.930 177.320 175.510 -0.199 0.000 1.023 381 N CA 1.227 54.087 53.050 -0.317 0.000 0.852 381 N CB 0.060 38.417 38.487 -0.217 0.000 0.998 381 N HN 0.037 nan 8.380 nan 0.000 0.424 382 R N 0.717 121.110 120.500 -0.179 0.000 2.080 382 R HA -0.083 4.257 4.340 0.000 0.000 0.236 382 R C 2.236 178.383 176.300 -0.256 0.000 1.137 382 R CA 0.719 56.741 56.100 -0.131 0.000 0.943 382 R CB -1.488 28.802 30.300 -0.016 0.000 0.846 382 R HN 0.366 nan 8.270 nan 0.000 0.431 383 L N 0.548 121.498 121.223 -0.454 0.000 2.013 383 L HA -0.218 4.122 4.340 0.000 0.000 0.212 383 L C 2.264 178.773 176.870 -0.601 0.000 1.073 383 L CA 1.789 56.106 54.840 -0.872 0.000 0.753 383 L CB -0.443 40.934 42.059 -1.138 0.000 0.890 383 L HN 0.225 nan 8.230 nan 0.000 0.432 384 A N 0.086 122.786 122.820 -0.200 0.000 1.908 384 A HA -0.238 4.082 4.320 0.000 0.000 0.218 384 A C 2.092 179.668 177.584 -0.014 0.000 1.181 384 A CA 1.944 54.055 52.037 0.123 0.000 0.627 384 A CB -0.772 18.351 19.000 0.204 0.000 0.818 384 A HN 0.502 nan 8.150 nan 0.000 0.445 385 I N -1.301 119.228 120.570 -0.068 0.000 2.099 385 I HA -0.358 3.812 4.170 0.000 0.000 0.239 385 I C 2.703 178.772 176.117 -0.080 0.000 1.066 385 I CA 2.136 63.408 61.300 -0.046 0.000 1.324 385 I CB -0.370 37.604 38.000 -0.043 0.000 1.037 385 I HN 0.433 nan 8.210 nan 0.000 0.401 386 M N 0.359 119.858 119.600 -0.169 0.000 2.124 386 M HA -0.298 4.182 4.480 0.000 0.000 0.253 386 M C 2.224 178.422 176.300 -0.170 0.000 1.077 386 M CA 2.065 57.248 55.300 -0.195 0.000 1.085 386 M CB -0.169 32.176 32.600 -0.425 0.000 1.320 386 M HN 0.086 nan 8.290 nan 0.000 0.404 387 V N -0.441 119.292 119.914 -0.302 0.000 2.358 387 V HA -0.267 3.853 4.120 0.000 0.000 0.246 387 V C 2.329 178.443 176.094 0.034 0.000 1.047 387 V CA 2.226 64.434 62.300 -0.154 0.000 1.035 387 V CB -0.882 30.826 31.823 -0.193 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 2.075 388 R HA -0.090 4.250 4.340 0.000 0.000 0.232 388 R C 1.982 178.313 176.300 0.052 0.000 1.126 388 R CA 1.475 57.605 56.100 0.050 0.000 0.963 388 R CB -0.661 29.668 30.300 0.049 0.000 0.858 388 R HN 0.527 nan 8.270 nan 0.000 0.435 389 G N -0.285 108.543 108.800 0.048 0.000 3.229 389 G HA2 -0.174 3.787 3.960 0.000 0.000 0.214 389 G HA3 -0.174 3.787 3.960 0.000 0.000 0.214 389 G C 0.386 175.334 174.900 0.079 0.000 1.256 389 G CA 0.313 45.445 45.100 0.054 0.000 1.042 389 G HN 0.440 nan 8.290 nan 0.000 0.497 390 N N -1.085 117.672 118.700 0.096 0.000 2.036 390 N HA 0.118 4.858 4.740 0.000 0.000 0.228 390 N C 1.553 177.106 175.510 0.071 0.000 1.368 390 N CA -0.391 52.719 53.050 0.100 0.000 0.846 390 N CB -0.028 38.587 38.487 0.213 0.000 1.145 390 N HN 0.124 nan 8.380 nan 0.000 0.502 391 L N 0.325 121.585 121.223 0.061 0.000 2.017 391 L HA -0.059 4.281 4.340 0.000 0.000 0.208 391 L C 2.161 179.049 176.870 0.030 0.000 1.073 391 L CA 1.707 56.575 54.840 0.047 0.000 0.745 391 L CB -0.454 41.629 42.059 0.041 0.000 0.894 391 L HN 0.303 nan 8.230 nan 0.000 0.432 392 A N 0.002 122.836 122.820 0.024 0.000 1.896 392 A HA -0.349 3.971 4.320 0.000 0.000 0.220 392 A C 2.432 180.021 177.584 0.008 0.000 1.206 392 A CA 2.462 54.507 52.037 0.014 0.000 0.647 392 A CB -1.084 17.923 19.000 0.012 0.000 0.828 392 A HN 0.574 nan 8.150 nan 0.000 0.455 393 A N -0.468 122.355 122.820 0.005 0.000 1.851 393 A HA 0.118 4.438 4.320 0.000 0.000 0.216 393 A C 2.590 180.172 177.584 -0.004 0.000 1.195 393 A CA 2.660 54.692 52.037 -0.008 0.000 0.622 393 A CB -1.322 17.662 19.000 -0.026 0.000 0.831 393 A HN 1.356 nan 8.150 nan 0.000 0.444 394 A N -1.089 121.736 122.820 0.008 0.000 1.986 394 A HA -0.207 4.113 4.320 0.000 0.000 0.220 394 A C 2.167 179.759 177.584 0.013 0.000 1.171 394 A CA 2.171 54.218 52.037 0.016 0.000 0.640 394 A CB -0.555 18.468 19.000 0.039 0.000 0.811 394 A HN 0.462 nan 8.150 nan 0.000 0.451 395 M N -0.723 118.884 119.600 0.013 0.000 2.080 395 M HA -0.209 4.271 4.480 0.000 0.000 0.260 395 M C 2.254 178.557 176.300 0.005 0.000 1.068 395 M CA 1.837 57.143 55.300 0.010 0.000 1.109 395 M CB -1.441 31.164 32.600 0.009 0.000 1.342 395 M HN 0.577 nan 8.290 nan 0.000 0.405 396 Q N -1.721 118.079 119.800 0.001 0.000 2.096 396 Q HA 0.032 4.372 4.340 0.000 0.000 0.197 396 Q C 1.783 177.781 176.000 -0.003 0.000 0.964 396 Q CA 1.322 57.124 55.803 -0.002 0.000 0.838 396 Q CB 0.167 28.902 28.738 -0.005 0.000 0.906 396 Q HN 0.708 nan 8.270 nan 0.000 0.444 397 G N -1.059 107.738 108.800 -0.005 0.000 4.073 397 G HA2 -0.052 3.908 3.960 0.000 0.000 0.183 397 G HA3 -0.052 3.908 3.960 0.000 0.000 0.183 397 G C -0.374 174.519 174.900 -0.011 0.000 0.873 397 G CA -0.589 44.507 45.100 -0.006 0.000 0.937 397 G HN 0.035 nan 8.290 nan 0.000 0.344 398 L N 2.898 124.108 121.223 -0.021 0.000 2.530 398 L HA 0.385 4.725 4.340 0.000 0.000 0.247 398 L C 0.138 176.987 176.870 -0.035 0.000 1.416 398 L CA 0.127 54.943 54.840 -0.040 0.000 1.202 398 L CB -0.294 41.728 42.059 -0.060 0.000 1.415 398 L HN 0.269 nan 8.230 nan 0.000 0.443 399 L N 1.975 123.191 121.223 -0.012 0.000 2.265 399 L HA 0.708 5.048 4.340 0.000 0.000 0.288 399 L C 0.157 177.041 176.870 0.022 0.000 1.058 399 L CA -0.360 54.489 54.840 0.015 0.000 0.809 399 L CB 0.869 42.943 42.059 0.026 0.000 1.179 399 L HN 0.369 nan 8.230 nan 0.000 0.429 400 A N 5.836 128.693 122.820 0.063 0.000 2.332 400 A HA 0.684 5.005 4.320 0.000 0.000 0.300 400 A C -1.550 176.179 177.584 0.242 0.000 1.153 400 A CA -0.439 51.669 52.037 0.119 0.000 0.764 400 A CB 0.860 19.845 19.000 -0.024 0.000 1.174 400 A HN 0.603 nan 8.150 nan 0.000 0.467 401 L N 5.386 126.707 121.223 0.163 0.000 2.316 401 L HA 0.563 4.903 4.340 0.000 0.000 0.280 401 L C -2.256 174.672 176.870 0.097 0.000 1.006 401 L CA -1.633 53.283 54.840 0.127 0.000 0.836 401 L CB 1.972 44.095 42.059 0.106 0.000 1.221 401 L HN 0.481 nan 8.230 nan 0.000 0.418 402 P HA 0.275 nan 4.420 nan 0.000 0.278 402 P C -1.315 176.026 177.300 0.069 0.000 1.258 402 P CA -0.556 62.510 63.100 -0.058 0.000 0.811 402 P CB 1.728 33.180 31.700 -0.412 0.000 1.063 403 L N 1.744 123.023 121.223 0.093 0.000 2.441 403 L HA 0.389 4.729 4.340 0.000 0.000 0.270 403 L C -1.186 175.787 176.870 0.173 0.000 0.973 403 L CA -1.163 53.784 54.840 0.178 0.000 0.842 403 L CB 1.733 43.880 42.059 0.146 0.000 1.239 403 L HN 0.206 nan 8.230 nan 0.000 0.406 404 L N 4.888 126.260 121.223 0.250 0.000 2.275 404 L HA 0.792 5.132 4.340 0.000 0.000 0.288 404 L C -0.306 176.722 176.870 0.264 0.000 1.046 404 L CA 0.097 55.084 54.840 0.246 0.000 0.805 404 L CB 1.492 43.726 42.059 0.291 0.000 1.193 404 L HN 0.639 nan 8.230 nan 0.000 0.426 405 A N 3.376 126.346 122.820 0.250 0.000 2.355 405 A HA 0.949 5.269 4.320 0.000 0.000 0.317 405 A C -0.305 177.442 177.584 0.273 0.000 1.094 405 A CA 0.140 52.320 52.037 0.238 0.000 0.764 405 A CB 1.369 20.482 19.000 0.188 0.000 1.230 405 A HN 0.943 nan 8.150 nan 0.000 0.448 406 G N -0.571 108.374 108.800 0.242 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 -2.165 172.748 174.900 0.022 0.000 1.432 406 G CA -0.407 44.832 45.100 0.233 0.000 0.807 406 G HN 0.883 nan 8.290 nan 0.000 0.485 407 Y N 1.005 121.262 120.300 -0.072 0.000 2.332 407 Y HA 0.469 5.019 4.550 0.000 0.000 0.326 407 Y C -0.666 175.048 175.900 -0.310 0.000 0.978 407 Y CA -0.858 57.145 58.100 -0.161 0.000 1.205 407 Y CB 1.874 40.356 38.460 0.037 0.000 1.131 407 Y HN 0.476 nan 8.280 nan 0.000 0.462 408 D N 6.402 126.378 120.400 -0.706 0.000 2.359 408 D HA 0.043 4.683 4.640 0.000 0.000 0.250 408 D C 1.357 177.358 176.300 -0.498 0.000 1.264 408 D CA 0.043 53.711 54.000 -0.554 0.000 0.911 408 D CB 0.322 40.810 40.800 -0.521 0.000 1.056 408 D HN 0.703 nan 8.370 nan 0.000 0.499 409 I N 0.464 120.785 120.570 -0.416 0.000 2.850 409 I HA -0.126 4.045 4.170 0.000 0.000 0.266 409 I C 0.583 176.612 176.117 -0.147 0.000 1.257 409 I CA 1.084 62.200 61.300 -0.306 0.000 1.465 409 I CB -0.334 37.358 38.000 -0.514 0.000 1.091 409 I HN 0.364 nan 8.210 nan 0.000 0.467 410 H N 1.093 120.074 119.070 -0.149 0.000 2.586 410 H HA 0.510 5.066 4.556 0.000 0.000 0.273 410 H C 1.307 176.567 175.328 -0.113 0.000 0.997 410 H CA -0.262 55.728 56.048 -0.097 0.000 1.177 410 H CB 0.395 30.123 29.762 -0.056 0.000 1.471 410 H HN 0.436 nan 8.280 nan 0.000 0.538 411 A N 0.663 123.431 122.820 -0.086 0.000 2.520 411 A HA 0.020 4.340 4.320 0.000 0.000 0.235 411 A C 1.382 178.920 177.584 -0.077 0.000 1.065 411 A CA 0.127 52.089 52.037 -0.125 0.000 0.764 411 A CB 0.359 19.204 19.000 -0.258 0.000 1.002 411 A HN 0.348 nan 8.150 nan 0.000 0.502 412 S N 0.260 115.924 115.700 -0.059 0.000 2.354 412 S HA -0.153 4.317 4.470 0.000 0.000 0.219 412 S C 0.886 175.463 174.600 -0.039 0.000 1.035 412 S CA 1.920 60.097 58.200 -0.038 0.000 1.037 412 S CB -0.279 62.902 63.200 -0.030 0.000 0.956 412 S HN 0.939 nan 8.310 nan 0.000 0.428 413 D N 1.989 122.359 120.400 -0.051 0.000 2.428 413 D HA 0.284 4.924 4.640 0.000 0.000 0.221 413 D C -2.707 173.552 176.300 -0.069 0.000 1.123 413 D CA -2.442 51.532 54.000 -0.043 0.000 0.869 413 D CB 1.128 41.908 40.800 -0.033 0.000 1.032 413 D HN -0.002 nan 8.370 nan 0.000 0.506 414 P HA 0.054 nan 4.420 nan 0.000 0.262 414 P C -0.205 177.113 177.300 0.030 0.000 1.647 414 P CA 0.393 63.475 63.100 -0.030 0.000 0.865 414 P CB 0.071 31.805 31.700 0.056 0.000 1.834 415 Q N -1.425 118.359 119.800 -0.027 0.000 1.988 415 Q HA 0.169 4.509 4.340 0.000 0.000 0.202 415 Q C 0.420 176.388 176.000 -0.054 0.000 0.760 415 Q CA 0.219 56.021 55.803 -0.002 0.000 0.940 415 Q CB 0.720 29.466 28.738 0.013 0.000 1.214 415 Q HN 0.044 nan 8.270 nan 0.000 0.432 416 S N -0.500 115.137 115.700 -0.106 0.000 2.701 416 S HA 0.260 4.730 4.470 0.000 0.000 0.242 416 S C 1.014 175.475 174.600 -0.231 0.000 1.025 416 S CA 0.350 58.476 58.200 -0.124 0.000 1.016 416 S CB 1.107 64.256 63.200 -0.084 0.000 0.977 416 S HN 0.347 nan 8.310 nan 0.000 0.546 417 A N 1.560 124.152 122.820 -0.381 0.000 2.248 417 A HA 0.350 4.670 4.320 0.000 0.000 0.210 417 A C 1.328 178.477 177.584 -0.725 0.000 1.174 417 A CA 0.460 52.066 52.037 -0.719 0.000 0.750 417 A CB -0.645 17.580 19.000 -1.292 0.000 0.780 417 A HN 0.445 nan 8.150 nan 0.000 0.478 418 G N -0.134 108.439 108.800 -0.379 0.000 2.378 418 G HA2 0.458 4.418 3.960 0.000 0.000 0.255 418 G HA3 0.458 4.418 3.960 0.000 0.000 0.255 418 G C -0.243 174.539 174.900 -0.197 0.000 1.270 418 G CA -0.304 44.675 45.100 -0.201 0.000 0.876 418 G HN 0.308 nan 8.290 nan 0.000 0.521 419 R N 0.867 121.258 120.500 -0.180 0.000 2.686 419 R HA 0.622 4.962 4.340 0.000 0.000 0.286 419 R C -0.549 175.796 176.300 0.075 0.000 0.969 419 R CA -0.625 55.405 56.100 -0.117 0.000 0.898 419 R CB 2.057 32.121 30.300 -0.394 0.000 1.183 419 R HN 0.466 nan 8.270 nan 0.000 0.456 420 I N 2.757 123.398 120.570 0.119 0.000 2.478 420 I HA 0.415 4.585 4.170 0.000 0.000 0.287 420 I C -0.951 175.269 176.117 0.172 0.000 1.042 420 I CA -1.012 60.383 61.300 0.157 0.000 1.067 420 I CB 2.123 40.193 38.000 0.116 0.000 1.233 420 I HN 0.187 nan 8.210 nan 0.000 0.431 421 V N 4.653 124.693 119.914 0.210 0.000 2.407 421 V HA 0.422 4.542 4.120 0.000 0.000 0.291 421 V C 0.155 176.343 176.094 0.158 0.000 1.018 421 V CA -0.640 61.751 62.300 0.153 0.000 0.842 421 V CB 1.496 33.398 31.823 0.132 0.000 0.996 421 V HN 0.824 nan 8.190 nan 0.000 0.426 422 S N 3.936 119.673 115.700 0.061 0.000 2.616 422 S HA 0.845 5.315 4.470 0.000 0.000 0.277 422 S C -0.953 173.639 174.600 -0.014 0.000 1.234 422 S CA -0.491 57.771 58.200 0.104 0.000 1.028 422 S CB 1.402 64.632 63.200 0.050 0.000 0.988 422 S HN 0.355 nan 8.310 nan 0.000 0.522 423 F N 0.304 120.286 119.950 0.055 0.000 2.577 423 F HA 0.484 5.012 4.527 0.000 0.000 0.318 423 F C 0.060 175.881 175.800 0.036 0.000 1.065 423 F CA -0.780 57.253 58.000 0.056 0.000 0.929 423 F CB 1.941 40.941 39.000 0.000 0.000 1.237 423 F HN 0.598 nan 8.300 nan 0.000 0.468 424 D N 1.139 121.666 120.400 0.212 0.000 2.168 424 D HA 0.459 5.099 4.640 0.000 0.000 0.246 424 D C 0.787 177.167 176.300 0.134 0.000 1.050 424 D CA -0.110 53.959 54.000 0.116 0.000 0.857 424 D CB 2.034 42.861 40.800 0.046 0.000 1.169 424 D HN 0.606 nan 8.370 nan 0.000 0.453 425 A N 3.486 126.363 122.820 0.094 0.000 1.997 425 A HA -0.177 4.144 4.320 0.000 0.000 0.221 425 A C 1.886 179.517 177.584 0.078 0.000 1.172 425 A CA 2.336 54.424 52.037 0.084 0.000 0.645 425 A CB -0.571 18.465 19.000 0.060 0.000 0.813 425 A HN 0.615 nan 8.150 nan 0.000 0.454 426 A N -2.674 120.185 122.820 0.066 0.000 2.132 426 A HA 0.425 4.745 4.320 0.000 0.000 0.213 426 A C 1.739 179.368 177.584 0.075 0.000 1.154 426 A CA 1.331 53.401 52.037 0.055 0.000 0.753 426 A CB -0.425 18.594 19.000 0.031 0.000 0.826 426 A HN 1.898 nan 8.150 nan 0.000 0.469 427 G N -2.197 106.672 108.800 0.115 0.000 2.164 427 G HA2 0.114 4.074 3.960 0.000 0.000 0.154 427 G HA3 0.114 4.074 3.960 0.000 0.000 0.154 427 G C 0.576 175.615 174.900 0.232 0.000 1.014 427 G CA 0.025 45.229 45.100 0.174 0.000 0.683 427 G HN 1.155 nan 8.290 nan 0.000 0.500 428 G N -0.236 108.642 108.800 0.130 0.000 2.580 428 G HA2 0.623 4.583 3.960 0.000 0.000 0.278 428 G HA3 0.623 4.583 3.960 0.000 0.000 0.278 428 G C 0.151 175.049 174.900 -0.005 0.000 1.212 428 G CA -0.084 45.011 45.100 -0.008 0.000 0.939 428 G HN 1.258 nan 8.290 nan 0.000 0.513 429 W N -0.242 120.874 121.300 -0.307 0.000 3.818 429 W HA 0.418 5.078 4.660 0.000 0.000 0.283 429 W C -1.662 174.661 176.519 -0.327 0.000 1.265 429 W CA -1.196 55.820 57.345 -0.550 0.000 1.226 429 W CB 0.478 29.361 29.460 -0.962 0.000 1.281 429 W HN 0.411 nan 8.180 nan 0.000 0.539 430 N N 3.278 121.914 118.700 -0.106 0.000 2.346 430 N HA 0.424 5.164 4.740 0.000 0.000 0.289 430 N C -0.641 174.909 175.510 0.067 0.000 1.027 430 N CA -0.730 52.274 53.050 -0.077 0.000 0.864 430 N CB 2.641 41.058 38.487 -0.116 0.000 1.370 430 N HN 0.405 nan 8.380 nan 0.000 0.481 431 I N 1.832 122.497 120.570 0.158 0.000 2.581 431 I HA -0.049 4.121 4.170 0.000 0.000 0.285 431 I C 1.757 177.920 176.117 0.077 0.000 1.129 431 I CA -0.040 61.353 61.300 0.154 0.000 1.397 431 I CB 0.614 38.731 38.000 0.195 0.000 1.399 431 I HN 0.387 nan 8.210 nan 0.000 0.537 432 E N 5.490 125.730 120.200 0.066 0.000 2.110 432 E HA -0.201 4.149 4.350 0.000 0.000 0.193 432 E C 0.706 177.325 176.600 0.032 0.000 0.988 432 E CA 0.757 57.177 56.400 0.034 0.000 0.804 432 E CB -0.100 29.620 29.700 0.033 0.000 0.745 432 E HN 0.777 nan 8.360 nan 0.000 0.458 433 E N 0.366 120.594 120.200 0.046 0.000 2.106 433 E HA -0.288 4.062 4.350 0.000 0.000 0.175 433 E C 0.200 176.832 176.600 0.054 0.000 1.448 433 E CA 0.953 57.380 56.400 0.045 0.000 0.672 433 E CB -1.475 28.246 29.700 0.035 0.000 1.057 433 E HN 0.380 nan 8.360 nan 0.000 0.321 434 E N -1.066 119.176 120.200 0.071 0.000 2.594 434 E HA 0.129 4.479 4.350 0.000 0.000 0.173 434 E C 1.072 177.734 176.600 0.104 0.000 0.905 434 E CA 0.404 56.864 56.400 0.101 0.000 1.344 434 E CB 0.155 29.912 29.700 0.095 0.000 1.156 434 E HN 0.588 nan 8.360 nan 0.000 0.578 435 G N 1.260 110.105 108.800 0.076 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 -0.245 174.646 174.900 -0.015 0.000 1.156 435 G CA 0.834 45.934 45.100 -0.000 0.000 0.680 435 G HN 0.295 nan 8.290 nan 0.000 0.512 436 Y N 0.212 120.318 120.300 -0.323 0.000 2.536 436 Y HA 0.927 5.477 4.550 0.000 0.000 0.347 436 Y C -0.441 175.405 175.900 -0.090 0.000 1.000 436 Y CA -2.802 55.179 58.100 -0.199 0.000 1.051 436 Y CB 1.372 39.666 38.460 -0.276 0.000 1.259 436 Y HN 0.494 nan 8.280 nan 0.000 0.468 437 Q N 1.458 121.239 119.800 -0.031 0.000 2.472 437 Q HA 0.866 5.206 4.340 0.000 0.000 0.281 437 Q C -2.142 173.843 176.000 -0.025 0.000 0.997 437 Q CA -0.307 55.436 55.803 -0.101 0.000 0.828 437 Q CB 2.519 31.241 28.738 -0.026 0.000 1.443 437 Q HN 1.279 nan 8.270 nan 0.000 0.390 438 A N 1.138 123.935 122.820 -0.037 0.000 2.549 438 A HA 0.824 5.144 4.320 0.000 0.000 0.297 438 A C -1.410 176.187 177.584 0.021 0.000 1.061 438 A CA -0.068 51.978 52.037 0.016 0.000 0.690 438 A CB 1.432 20.446 19.000 0.023 0.000 1.287 438 A HN 1.241 nan 8.150 nan 0.000 0.402 439 V N -0.759 119.185 119.914 0.050 0.000 2.709 439 V HA 1.040 5.160 4.120 0.000 0.000 0.308 439 V C 0.151 176.281 176.094 0.060 0.000 1.062 439 V CA 0.227 62.559 62.300 0.053 0.000 0.901 439 V CB 0.863 32.730 31.823 0.073 0.000 1.003 439 V HN 2.768 nan 8.190 nan 0.000 0.425 440 G N 2.557 111.388 108.800 0.052 0.000 2.347 440 G HA2 0.169 4.129 3.960 0.000 0.000 0.341 440 G HA3 0.169 4.129 3.960 0.000 0.000 0.341 440 G C 0.248 175.183 174.900 0.059 0.000 1.287 440 G CA -0.052 45.082 45.100 0.058 0.000 0.984 440 G HN 1.223 nan 8.290 nan 0.000 0.526 441 S N -0.569 115.171 115.700 0.065 0.000 2.380 441 S HA -0.011 4.459 4.470 0.000 0.000 0.229 441 S C 1.959 176.634 174.600 0.124 0.000 1.043 441 S CA 2.331 60.577 58.200 0.077 0.000 1.038 441 S CB -0.195 63.046 63.200 0.068 0.000 0.872 441 S HN 1.861 nan 8.310 nan 0.000 0.456 442 G N 0.512 109.404 108.800 0.153 0.000 3.863 442 G HA2 0.292 4.252 3.960 0.000 0.000 0.290 442 G HA3 0.292 4.252 3.960 0.000 0.000 0.290 442 G C 1.039 176.076 174.900 0.228 0.000 1.018 442 G CA 0.448 45.726 45.100 0.297 0.000 0.824 442 G HN 0.501 nan 8.290 nan 0.000 0.507 443 S N 0.442 116.204 115.700 0.104 0.000 2.370 443 S HA -0.129 4.341 4.470 0.000 0.000 0.226 443 S C 2.214 176.817 174.600 0.005 0.000 1.033 443 S CA 0.664 58.898 58.200 0.057 0.000 1.011 443 S CB -0.338 62.876 63.200 0.024 0.000 0.852 443 S HN 0.157 nan 8.310 nan 0.000 0.457 444 L N 0.218 121.391 121.223 -0.084 0.000 2.051 444 L HA -0.126 4.214 4.340 0.000 0.000 0.214 444 L C 2.263 178.991 176.870 -0.236 0.000 1.076 444 L CA 2.071 56.774 54.840 -0.228 0.000 0.758 444 L CB -1.222 40.594 42.059 -0.405 0.000 0.890 444 L HN 0.336 nan 8.230 nan 0.000 0.433 445 F N -0.282 119.674 119.950 0.010 0.000 2.098 445 F HA -0.067 4.460 4.527 0.000 0.000 0.294 445 F C 2.634 178.457 175.800 0.038 0.000 1.107 445 F CA 1.112 59.124 58.000 0.021 0.000 1.234 445 F CB -1.238 37.771 39.000 0.014 0.000 1.002 445 F HN 0.114 nan 8.300 nan 0.000 0.472 446 A N 0.730 123.692 122.820 0.237 0.000 1.869 446 A HA -0.274 4.046 4.320 0.000 0.000 0.218 446 A C 2.265 179.937 177.584 0.146 0.000 1.203 446 A CA 2.197 54.337 52.037 0.171 0.000 0.638 446 A CB -0.907 18.176 19.000 0.139 0.000 0.831 446 A HN 0.327 nan 8.150 nan 0.000 0.450 447 K N -0.642 119.797 120.400 0.066 0.000 2.127 447 K HA -0.163 4.157 4.320 0.000 0.000 0.208 447 K C 2.339 178.994 176.600 0.092 0.000 1.047 447 K CA 1.554 57.832 56.287 -0.016 0.000 0.927 447 K CB -0.280 32.121 32.500 -0.166 0.000 0.716 447 K HN 0.470 nan 8.250 nan 0.000 0.450 448 S N 0.269 116.021 115.700 0.086 0.000 2.446 448 S HA -0.072 4.398 4.470 0.000 0.000 0.225 448 S C 2.039 176.730 174.600 0.152 0.000 1.016 448 S CA 1.257 59.519 58.200 0.104 0.000 0.943 448 S CB -0.009 63.224 63.200 0.055 0.000 0.786 448 S HN 0.407 nan 8.310 nan 0.000 0.508 449 S N 1.106 116.909 115.700 0.171 0.000 2.356 449 S HA 0.021 4.491 4.470 0.000 0.000 0.219 449 S C 2.010 176.713 174.600 0.172 0.000 1.036 449 S CA 0.984 59.281 58.200 0.163 0.000 0.965 449 S CB -0.660 62.638 63.200 0.164 0.000 0.864 449 S HN 0.570 nan 8.310 nan 0.000 0.471 450 M N 1.230 120.958 119.600 0.214 0.000 2.426 450 M HA -0.126 4.354 4.480 0.000 0.000 0.261 450 M C 2.071 178.463 176.300 0.153 0.000 1.068 450 M CA 1.470 56.906 55.300 0.228 0.000 1.066 450 M CB -0.198 32.616 32.600 0.356 0.000 1.399 450 M HN 0.453 nan 8.290 nan 0.000 0.449 451 K N 0.022 120.592 120.400 0.284 0.000 2.057 451 K HA -0.169 4.151 4.320 0.000 0.000 0.206 451 K C 1.708 178.355 176.600 0.078 0.000 1.050 451 K CA 1.137 57.544 56.287 0.201 0.000 0.935 451 K CB 0.166 32.824 32.500 0.263 0.000 0.715 451 K HN 0.193 nan 8.250 nan 0.000 0.439 452 K N 0.653 121.111 120.400 0.096 0.000 2.116 452 K HA -0.012 4.308 4.320 0.000 0.000 0.203 452 K C 1.797 178.433 176.600 0.060 0.000 1.052 452 K CA 0.924 57.254 56.287 0.072 0.000 0.952 452 K CB -0.046 32.499 32.500 0.074 0.000 0.729 452 K HN 0.245 nan 8.250 nan 0.000 0.446 453 L N 0.249 121.516 121.223 0.073 0.000 2.645 453 L HA 0.077 4.417 4.340 0.000 0.000 0.234 453 L C 1.626 178.544 176.870 0.080 0.000 1.165 453 L CA -0.059 54.821 54.840 0.066 0.000 0.944 453 L CB -0.355 41.752 42.059 0.078 0.000 1.149 453 L HN -0.014 nan 8.230 nan 0.000 0.446 454 Y N 1.213 121.444 120.300 -0.116 0.000 2.314 454 Y HA -0.180 4.370 4.550 0.000 0.000 0.294 454 Y C 2.801 178.644 175.900 -0.095 0.000 1.119 454 Y CA 0.768 58.767 58.100 -0.167 0.000 1.179 454 Y CB -0.117 38.122 38.460 -0.370 0.000 1.025 454 Y HN 0.314 nan 8.280 nan 0.000 0.541 455 S N -0.062 115.566 115.700 -0.121 0.000 2.380 455 S HA -0.340 4.130 4.470 0.000 0.000 0.229 455 S C 1.740 176.238 174.600 -0.169 0.000 1.043 455 S CA 1.800 59.907 58.200 -0.156 0.000 1.038 455 S CB -0.861 62.301 63.200 -0.062 0.000 0.872 455 S HN 0.672 nan 8.310 nan 0.000 0.456 456 Q N 0.770 120.504 119.800 -0.110 0.000 2.508 456 Q HA 0.102 4.442 4.340 0.000 0.000 0.214 456 Q C -0.064 175.870 176.000 -0.110 0.000 0.979 456 Q CA 0.417 56.169 55.803 -0.085 0.000 0.911 456 Q CB -0.388 28.326 28.738 -0.040 0.000 0.969 456 Q HN 0.446 nan 8.270 nan 0.000 0.504 457 V N 0.873 120.672 119.914 -0.192 0.000 2.470 457 V HA -0.020 4.100 4.120 0.000 0.000 0.276 457 V C 0.828 176.835 176.094 -0.144 0.000 1.040 457 V CA 0.744 62.942 62.300 -0.170 0.000 1.008 457 V CB 1.264 32.943 31.823 -0.240 0.000 0.990 457 V HN 0.198 nan 8.190 nan 0.000 0.477 458 T N 2.488 116.996 114.554 -0.077 0.000 3.115 458 T HA 0.151 4.501 4.350 0.000 0.000 0.256 458 T C 0.201 174.900 174.700 -0.003 0.000 0.970 458 T CA 0.426 62.498 62.100 -0.046 0.000 1.010 458 T CB 0.358 69.196 68.868 -0.051 0.000 1.151 458 T HN 0.930 nan 8.240 nan 0.000 0.479 459 D N -1.092 119.274 120.400 -0.058 0.000 2.768 459 D HA 0.311 4.951 4.640 0.000 0.000 0.327 459 D C 1.262 177.265 176.300 -0.496 0.000 1.302 459 D CA -0.021 53.916 54.000 -0.105 0.000 0.897 459 D CB 0.743 41.502 40.800 -0.069 0.000 1.420 459 D HN 0.106 nan 8.370 nan 0.000 0.494 460 G N 0.464 108.818 108.800 -0.743 0.000 2.777 460 G HA2 -0.390 3.570 3.960 0.000 0.000 0.217 460 G HA3 -0.390 3.570 3.960 0.000 0.000 0.217 460 G C 1.034 175.641 174.900 -0.488 0.000 1.295 460 G CA 2.036 46.571 45.100 -0.943 0.000 0.800 460 G HN 0.676 nan 8.290 nan 0.000 0.637 461 D N -0.512 119.731 120.400 -0.263 0.000 2.158 461 D HA -0.143 4.497 4.640 0.000 0.000 0.197 461 D C 2.655 178.868 176.300 -0.144 0.000 0.995 461 D CA 1.670 55.573 54.000 -0.162 0.000 0.846 461 D CB -0.284 40.449 40.800 -0.110 0.000 0.941 461 D HN 0.259 nan 8.370 nan 0.000 0.456 462 S N -1.139 114.466 115.700 -0.158 0.000 2.351 462 S HA -0.122 4.348 4.470 0.000 0.000 0.220 462 S C 2.227 176.771 174.600 -0.093 0.000 1.035 462 S CA 1.964 60.097 58.200 -0.112 0.000 1.031 462 S CB -0.938 62.199 63.200 -0.104 0.000 0.928 462 S HN 0.389 nan 8.310 nan 0.000 0.433 463 G N 1.627 110.348 108.800 -0.130 0.000 2.446 463 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 463 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 463 G C 1.518 176.420 174.900 0.003 0.000 1.168 463 G CA 0.972 46.057 45.100 -0.024 0.000 0.771 463 G HN 0.532 nan 8.290 nan 0.000 0.551 464 L N 1.056 122.243 121.223 -0.059 0.000 2.081 464 L HA -0.187 4.153 4.340 0.000 0.000 0.212 464 L C 3.189 180.062 176.870 0.005 0.000 1.080 464 L CA 2.303 57.134 54.840 -0.015 0.000 0.754 464 L CB -0.219 41.810 42.059 -0.049 0.000 0.893 464 L HN 0.458 nan 8.230 nan 0.000 0.433 465 R N -1.227 119.265 120.500 -0.014 0.000 2.096 465 R HA -0.117 4.223 4.340 0.000 0.000 0.235 465 R C 1.802 178.119 176.300 0.029 0.000 1.127 465 R CA 1.778 57.875 56.100 -0.004 0.000 0.968 465 R CB -1.031 29.254 30.300 -0.024 0.000 0.861 465 R HN 0.243 nan 8.270 nan 0.000 0.440 466 V N 1.615 121.557 119.914 0.046 0.000 2.427 466 V HA -0.152 3.968 4.120 0.000 0.000 0.248 466 V C 2.763 178.924 176.094 0.110 0.000 1.051 466 V CA 1.708 64.057 62.300 0.083 0.000 1.048 466 V CB -0.733 31.155 31.823 0.109 0.000 0.666 466 V HN 0.575 nan 8.190 nan 0.000 0.456 467 A N 0.360 123.246 122.820 0.111 0.000 1.851 467 A HA -0.193 4.127 4.320 0.000 0.000 0.216 467 A C 2.360 180.013 177.584 0.114 0.000 1.195 467 A CA 2.349 54.459 52.037 0.121 0.000 0.622 467 A CB -0.923 18.145 19.000 0.114 0.000 0.831 467 A HN 0.332 nan 8.150 nan 0.000 0.444 468 V N 0.133 120.103 119.914 0.093 0.000 2.594 468 V HA -0.247 3.873 4.120 0.000 0.000 0.253 468 V C 2.426 178.599 176.094 0.132 0.000 1.069 468 V CA 2.283 64.645 62.300 0.103 0.000 1.082 468 V CB -0.778 31.087 31.823 0.070 0.000 0.680 468 V HN 0.764 nan 8.190 nan 0.000 0.469 469 E N 0.146 120.414 120.200 0.113 0.000 2.112 469 E HA -0.121 4.229 4.350 0.000 0.000 0.190 469 E C 2.276 178.989 176.600 0.189 0.000 0.979 469 E CA 1.001 57.482 56.400 0.135 0.000 0.814 469 E CB -0.161 29.590 29.700 0.085 0.000 0.762 469 E HN 0.569 nan 8.360 nan 0.000 0.460 470 A N 1.260 124.177 122.820 0.162 0.000 1.858 470 A HA -0.156 4.164 4.320 0.000 0.000 0.216 470 A C 2.178 179.856 177.584 0.156 0.000 1.190 470 A CA 1.121 53.257 52.037 0.165 0.000 0.617 470 A CB -0.789 18.309 19.000 0.163 0.000 0.827 470 A HN 0.307 nan 8.150 nan 0.000 0.443 471 L N -1.974 119.338 121.223 0.149 0.000 2.129 471 L HA -0.235 4.105 4.340 0.000 0.000 0.212 471 L C 2.597 179.543 176.870 0.126 0.000 1.087 471 L CA 1.960 56.876 54.840 0.127 0.000 0.757 471 L CB -0.663 41.470 42.059 0.124 0.000 0.896 471 L HN 0.655 nan 8.230 nan 0.000 0.434 472 Y N 0.840 121.174 120.300 0.056 0.000 2.184 472 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 472 Y C 2.387 178.299 175.900 0.021 0.000 1.129 472 Y CA 1.530 59.654 58.100 0.039 0.000 1.144 472 Y CB -0.060 38.428 38.460 0.046 0.000 0.995 472 Y HN 0.142 nan 8.280 nan 0.000 0.513 473 D N 0.301 120.785 120.400 0.139 0.000 2.144 473 D HA -0.189 4.451 4.640 0.000 0.000 0.199 473 D C 2.198 178.461 176.300 -0.061 0.000 0.984 473 D CA 1.345 55.374 54.000 0.049 0.000 0.834 473 D CB -0.390 40.496 40.800 0.143 0.000 0.955 473 D HN 0.508 nan 8.370 nan 0.000 0.465 474 A N 1.402 124.221 122.820 -0.002 0.000 1.828 474 A HA -0.084 4.236 4.320 0.000 0.000 0.215 474 A C 2.364 179.847 177.584 -0.168 0.000 1.203 474 A CA 2.471 54.502 52.037 -0.009 0.000 0.614 474 A CB -1.067 17.983 19.000 0.084 0.000 0.844 474 A HN 0.224 nan 8.150 nan 0.000 0.445 475 A N -0.665 122.065 122.820 -0.150 0.000 2.139 475 A HA -0.233 4.087 4.320 0.000 0.000 0.221 475 A C 1.670 179.083 177.584 -0.285 0.000 1.159 475 A CA 2.281 54.203 52.037 -0.191 0.000 0.662 475 A CB -0.776 18.124 19.000 -0.167 0.000 0.796 475 A HN 0.588 nan 8.150 nan 0.000 0.463 476 D N -1.432 118.747 120.400 -0.367 0.000 2.347 476 D HA -0.030 4.610 4.640 0.000 0.000 0.215 476 D C 0.962 177.057 176.300 -0.342 0.000 0.976 476 D CA 1.064 54.843 54.000 -0.369 0.000 0.884 476 D CB 0.136 40.702 40.800 -0.389 0.000 0.915 476 D HN 0.409 nan 8.370 nan 0.000 0.526 477 D N -1.111 119.001 120.400 -0.480 0.000 2.403 477 D HA 0.013 4.653 4.640 0.000 0.000 0.280 477 D C -0.399 175.515 176.300 -0.643 0.000 1.091 477 D CA 0.033 53.608 54.000 -0.708 0.000 0.884 477 D CB 0.367 40.325 40.800 -1.402 0.000 1.427 477 D HN 0.094 nan 8.370 nan 0.000 0.504 478 D N 0.752 120.865 120.400 -0.478 0.000 2.443 478 D HA 0.075 4.715 4.640 0.000 0.000 0.221 478 D C 1.343 177.581 176.300 -0.102 0.000 1.097 478 D CA -0.126 53.780 54.000 -0.156 0.000 0.865 478 D CB 0.994 41.806 40.800 0.020 0.000 1.034 478 D HN -0.158 nan 8.370 nan 0.000 0.511 479 S N 2.547 118.202 115.700 -0.075 0.000 2.493 479 S HA -0.156 4.314 4.470 0.000 0.000 0.243 479 S C 1.587 176.165 174.600 -0.036 0.000 0.991 479 S CA 0.674 58.838 58.200 -0.060 0.000 0.957 479 S CB -0.072 63.103 63.200 -0.042 0.000 0.756 479 S HN 0.417 nan 8.310 nan 0.000 0.521 480 A N 0.066 122.877 122.820 -0.015 0.000 2.345 480 A HA 0.401 4.721 4.320 0.000 0.000 0.225 480 A C 1.836 179.420 177.584 0.001 0.000 1.243 480 A CA 0.418 52.454 52.037 -0.001 0.000 0.875 480 A CB -0.321 18.689 19.000 0.017 0.000 0.929 480 A HN 0.498 nan 8.150 nan 0.000 0.502 481 T N -0.636 113.910 114.554 -0.014 0.000 3.045 481 T HA 0.401 4.752 4.350 0.000 0.000 0.239 481 T C 1.020 175.707 174.700 -0.021 0.000 1.008 481 T CA 0.948 63.044 62.100 -0.007 0.000 1.143 481 T CB -0.092 68.774 68.868 -0.003 0.000 0.894 481 T HN 1.443 nan 8.240 nan 0.000 0.451 482 G N 1.459 110.230 108.800 -0.049 0.000 3.414 482 G HA2 0.139 4.099 3.960 0.000 0.000 0.504 482 G HA3 0.139 4.099 3.960 0.000 0.000 0.504 482 G C 0.208 175.081 174.900 -0.045 0.000 0.936 482 G CA -0.365 44.703 45.100 -0.052 0.000 0.748 482 G HN 0.642 nan 8.290 nan 0.000 0.408 483 G N 2.448 111.208 108.800 -0.067 0.000 2.509 483 G HA2 0.796 4.756 3.960 0.000 0.000 0.269 483 G HA3 0.796 4.756 3.960 0.000 0.000 0.269 483 G C -2.123 172.777 174.900 0.001 0.000 1.416 483 G CA -0.708 44.378 45.100 -0.023 0.000 1.052 483 G HN 0.661 nan 8.290 nan 0.000 0.542 484 P HA 0.216 nan 4.420 nan 0.000 0.276 484 P C -1.148 176.047 177.300 -0.174 0.000 1.253 484 P CA -0.161 62.916 63.100 -0.037 0.000 0.766 484 P CB 1.133 32.971 31.700 0.231 0.000 0.845 485 D N 3.143 123.329 120.400 -0.357 0.000 2.411 485 D HA 0.127 4.767 4.640 0.000 0.000 0.225 485 D C 0.898 176.980 176.300 -0.363 0.000 1.156 485 D CA -0.129 53.708 54.000 -0.273 0.000 0.874 485 D CB 0.294 40.969 40.800 -0.209 0.000 1.034 485 D HN 0.154 nan 8.370 nan 0.000 0.502 486 L N 2.978 124.088 121.223 -0.189 0.000 2.023 486 L HA -0.118 4.222 4.340 0.000 0.000 0.205 486 L C 2.433 179.269 176.870 -0.056 0.000 1.073 486 L CA 0.492 55.282 54.840 -0.083 0.000 0.745 486 L CB -0.523 41.559 42.059 0.038 0.000 0.900 486 L HN 0.308 nan 8.230 nan 0.000 0.435 487 V N -0.182 119.706 119.914 -0.044 0.000 2.428 487 V HA -0.347 3.773 4.120 0.000 0.000 0.255 487 V C 2.448 178.520 176.094 -0.036 0.000 1.080 487 V CA 2.158 64.441 62.300 -0.028 0.000 1.083 487 V CB -0.818 30.988 31.823 -0.027 0.000 0.665 487 V HN 0.452 nan 8.190 nan 0.000 0.461 488 R N -0.739 119.719 120.500 -0.070 0.000 2.344 488 R HA 0.312 4.652 4.340 0.000 0.000 0.209 488 R C 1.341 177.598 176.300 -0.072 0.000 0.886 488 R CA 0.694 56.756 56.100 -0.064 0.000 1.040 488 R CB 0.909 31.166 30.300 -0.072 0.000 1.114 488 R HN 0.577 nan 8.270 nan 0.000 0.547 489 G N 1.856 110.579 108.800 -0.130 0.000 2.248 489 G HA2 -0.168 3.792 3.960 0.000 0.000 0.252 489 G HA3 -0.168 3.792 3.960 0.000 0.000 0.252 489 G C -0.351 174.447 174.900 -0.170 0.000 1.085 489 G CA -0.156 44.892 45.100 -0.086 0.000 0.845 489 G HN 0.140 nan 8.290 nan 0.000 0.494 490 I N 0.074 120.373 120.570 -0.453 0.000 2.389 490 I HA 0.645 4.815 4.170 0.000 0.000 0.288 490 I C -0.248 175.523 176.117 -0.576 0.000 0.999 490 I CA -0.837 60.269 61.300 -0.324 0.000 1.129 490 I CB 1.076 38.964 38.000 -0.188 0.000 1.288 490 I HN 0.028 nan 8.210 nan 0.000 0.444 491 F N 5.845 125.801 119.950 0.011 0.000 2.563 491 F HA 0.537 5.064 4.527 0.000 0.000 0.316 491 F C -2.104 173.704 175.800 0.013 0.000 1.076 491 F CA -2.355 55.655 58.000 0.018 0.000 0.921 491 F CB 1.410 40.418 39.000 0.015 0.000 1.209 491 F HN 0.235 nan 8.300 nan 0.000 0.462 492 P HA 0.060 nan 4.420 nan 0.000 0.266 492 P C -0.272 177.088 177.300 0.100 0.000 1.193 492 P CA -0.064 63.107 63.100 0.119 0.000 0.770 492 P CB 0.292 32.065 31.700 0.123 0.000 0.836 493 T N -0.505 114.080 114.554 0.053 0.000 2.918 493 T HA 0.744 5.094 4.350 0.000 0.000 0.283 493 T C -0.271 174.448 174.700 0.031 0.000 1.001 493 T CA -0.681 61.435 62.100 0.028 0.000 1.041 493 T CB 1.221 70.077 68.868 -0.021 0.000 1.028 493 T HN 0.488 nan 8.240 nan 0.000 0.511 494 A N 0.828 123.663 122.820 0.025 0.000 2.587 494 A HA 0.747 5.067 4.320 0.000 0.000 0.293 494 A C -1.228 176.375 177.584 0.032 0.000 1.087 494 A CA -0.824 51.236 52.037 0.037 0.000 0.692 494 A CB 1.849 20.874 19.000 0.043 0.000 1.291 494 A HN 0.911 nan 8.150 nan 0.000 0.407 495 V N 1.833 121.779 119.914 0.053 0.000 2.760 495 V HA 0.504 4.624 4.120 0.000 0.000 0.309 495 V C -0.727 175.417 176.094 0.084 0.000 1.077 495 V CA -0.243 62.090 62.300 0.056 0.000 0.910 495 V CB 1.742 33.601 31.823 0.061 0.000 1.008 495 V HN 0.759 nan 8.190 nan 0.000 0.424 496 I N 5.073 125.690 120.570 0.077 0.000 2.562 496 I HA 0.597 4.767 4.170 0.000 0.000 0.301 496 I C -0.870 175.305 176.117 0.098 0.000 1.003 496 I CA -0.734 60.639 61.300 0.121 0.000 1.127 496 I CB 2.129 40.202 38.000 0.121 0.000 1.304 496 I HN 0.413 nan 8.210 nan 0.000 0.446 497 I N 4.165 124.814 120.570 0.132 0.000 2.478 497 I HA 0.365 4.535 4.170 0.000 0.000 0.287 497 I C -1.277 174.846 176.117 0.010 0.000 1.042 497 I CA -0.550 60.795 61.300 0.074 0.000 1.067 497 I CB 1.719 39.805 38.000 0.143 0.000 1.233 497 I HN 0.570 nan 8.210 nan 0.000 0.431 498 D N 4.682 124.985 120.400 -0.160 0.000 2.758 498 D HA 0.484 5.124 4.640 0.000 0.000 0.279 498 D C 0.890 176.704 176.300 -0.809 0.000 1.111 498 D CA -0.653 53.092 54.000 -0.425 0.000 1.109 498 D CB 1.027 41.759 40.800 -0.113 0.000 1.428 498 D HN 0.375 nan 8.370 nan 0.000 0.586 499 A N -0.331 121.980 122.820 -0.848 0.000 2.032 499 A HA -0.217 4.103 4.320 0.000 0.000 0.221 499 A C 1.446 178.983 177.584 -0.079 0.000 1.165 499 A CA 1.975 53.712 52.037 -0.501 0.000 0.645 499 A CB -0.815 18.102 19.000 -0.137 0.000 0.807 499 A HN 0.542 nan 8.150 nan 0.000 0.453 500 D N -1.298 119.044 120.400 -0.096 0.000 2.194 500 D HA 0.313 4.953 4.640 0.000 0.000 0.204 500 D C 1.181 177.415 176.300 -0.110 0.000 0.964 500 D CA 1.560 55.533 54.000 -0.044 0.000 0.846 500 D CB 0.226 40.996 40.800 -0.050 0.000 0.962 500 D HN 0.599 nan 8.370 nan 0.000 0.490 501 G N -0.843 107.834 108.800 -0.206 0.000 2.362 501 G HA2 0.412 4.372 3.960 0.000 0.000 0.288 501 G HA3 0.412 4.372 3.960 0.000 0.000 0.288 501 G C -1.714 173.026 174.900 -0.268 0.000 1.305 501 G CA -0.222 44.602 45.100 -0.459 0.000 0.910 501 G HN 0.255 nan 8.290 nan 0.000 0.518 502 A N -0.820 121.852 122.820 -0.246 0.000 2.318 502 A HA 0.881 5.201 4.320 0.000 0.000 0.324 502 A C -0.465 177.078 177.584 -0.068 0.000 1.170 502 A CA -0.539 51.440 52.037 -0.096 0.000 0.810 502 A CB 1.627 20.597 19.000 -0.049 0.000 1.198 502 A HN 1.763 nan 8.150 nan 0.000 0.484 503 V N 2.185 122.081 119.914 -0.029 0.000 2.971 503 V HA 0.283 4.403 4.120 0.000 0.000 0.309 503 V C -0.885 175.207 176.094 -0.003 0.000 1.130 503 V CA -1.049 61.238 62.300 -0.022 0.000 0.964 503 V CB 2.248 34.054 31.823 -0.028 0.000 1.029 503 V HN 0.925 nan 8.190 nan 0.000 0.427 504 D N 2.132 122.530 120.400 -0.004 0.000 2.417 504 D HA 0.162 4.802 4.640 0.000 0.000 0.250 504 D C -0.138 176.160 176.300 -0.003 0.000 1.166 504 D CA 0.218 54.217 54.000 -0.001 0.000 0.881 504 D CB 1.838 42.635 40.800 -0.006 0.000 1.164 504 D HN 0.227 nan 8.370 nan 0.000 0.467 505 V N 5.434 125.349 119.914 0.002 0.000 2.470 505 V HA 0.116 4.236 4.120 0.000 0.000 0.276 505 V C -1.861 174.227 176.094 -0.011 0.000 1.040 505 V CA -1.271 61.025 62.300 -0.006 0.000 1.008 505 V CB 0.712 32.534 31.823 -0.002 0.000 0.990 505 V HN 0.375 nan 8.190 nan 0.000 0.477 506 P HA 0.139 nan 4.420 nan 0.000 0.271 506 P C 0.899 178.179 177.300 -0.033 0.000 1.216 506 P CA -0.374 62.714 63.100 -0.021 0.000 0.771 506 P CB 0.512 32.197 31.700 -0.025 0.000 0.864 507 E N 1.029 121.216 120.200 -0.022 0.000 2.219 507 E HA -0.216 4.134 4.350 0.000 0.000 0.198 507 E C 1.056 177.576 176.600 -0.134 0.000 0.998 507 E CA 1.456 57.833 56.400 -0.039 0.000 0.818 507 E CB -0.684 29.038 29.700 0.037 0.000 0.741 507 E HN 0.295 nan 8.360 nan 0.000 0.477 508 S N 1.556 117.196 115.700 -0.100 0.000 2.377 508 S HA -0.288 4.183 4.470 0.000 0.000 0.224 508 S C 1.979 176.489 174.600 -0.151 0.000 1.042 508 S CA 1.761 59.889 58.200 -0.120 0.000 1.086 508 S CB -0.471 62.686 63.200 -0.072 0.000 0.995 508 S HN 0.331 nan 8.310 nan 0.000 0.428 509 R N 0.712 121.145 120.500 -0.112 0.000 2.189 509 R HA 0.080 4.421 4.340 0.000 0.000 0.223 509 R C 2.063 178.285 176.300 -0.130 0.000 1.092 509 R CA 0.815 56.851 56.100 -0.107 0.000 0.989 509 R CB -0.280 29.974 30.300 -0.075 0.000 0.876 509 R HN 0.464 nan 8.270 nan 0.000 0.457 510 I N -0.097 120.383 120.570 -0.150 0.000 2.206 510 I HA -0.143 4.027 4.170 0.000 0.000 0.239 510 I C 2.501 178.419 176.117 -0.332 0.000 1.078 510 I CA 1.035 62.240 61.300 -0.159 0.000 1.367 510 I CB -0.464 37.487 38.000 -0.082 0.000 1.078 510 I HN 0.184 nan 8.210 nan 0.000 0.413 511 A N 0.596 123.030 122.820 -0.643 0.000 1.892 511 A HA -0.313 4.007 4.320 0.000 0.000 0.218 511 A C 2.316 179.554 177.584 -0.577 0.000 1.188 511 A CA 2.293 53.578 52.037 -1.253 0.000 0.631 511 A CB -0.839 17.381 19.000 -1.301 0.000 0.822 511 A HN 0.545 nan 8.150 nan 0.000 0.447 512 E N -0.312 119.685 120.200 -0.340 0.000 2.023 512 E HA -0.215 4.136 4.350 0.000 0.000 0.196 512 E C 2.020 178.530 176.600 -0.152 0.000 1.003 512 E CA 1.386 57.671 56.400 -0.192 0.000 0.809 512 E CB -0.288 29.326 29.700 -0.142 0.000 0.755 512 E HN 0.583 nan 8.360 nan 0.000 0.449 513 L N 0.474 121.611 121.223 -0.143 0.000 2.043 513 L HA -0.254 4.086 4.340 0.000 0.000 0.212 513 L C 2.657 179.472 176.870 -0.091 0.000 1.075 513 L CA 1.344 56.124 54.840 -0.100 0.000 0.752 513 L CB -0.434 41.577 42.059 -0.079 0.000 0.891 513 L HN 0.298 nan 8.230 nan 0.000 0.432 514 A N -0.129 122.633 122.820 -0.097 0.000 1.865 514 A HA -0.252 4.068 4.320 0.000 0.000 0.217 514 A C 2.320 179.874 177.584 -0.050 0.000 1.191 514 A CA 1.800 53.824 52.037 -0.020 0.000 0.623 514 A CB -0.554 18.526 19.000 0.133 0.000 0.826 514 A HN 0.366 nan 8.150 nan 0.000 0.444 515 R N -0.642 119.830 120.500 -0.046 0.000 2.096 515 R HA -0.085 4.255 4.340 0.000 0.000 0.235 515 R C 2.503 178.762 176.300 -0.068 0.000 1.127 515 R CA 1.076 57.155 56.100 -0.035 0.000 0.968 515 R CB -0.579 29.706 30.300 -0.024 0.000 0.861 515 R HN 0.541 nan 8.270 nan 0.000 0.440 516 A N 2.062 124.834 122.820 -0.079 0.000 1.884 516 A HA -0.203 4.117 4.320 0.000 0.000 0.219 516 A C 2.113 179.636 177.584 -0.102 0.000 1.197 516 A CA 1.649 53.639 52.037 -0.078 0.000 0.637 516 A CB -0.513 18.443 19.000 -0.073 0.000 0.827 516 A HN 0.134 nan 8.150 nan 0.000 0.450 517 I N -0.094 120.389 120.570 -0.144 0.000 2.226 517 I HA -0.222 3.948 4.170 0.000 0.000 0.245 517 I C 2.423 178.350 176.117 -0.318 0.000 1.100 517 I CA 1.294 62.458 61.300 -0.228 0.000 1.374 517 I CB -1.508 36.310 38.000 -0.304 0.000 1.057 517 I HN 0.329 nan 8.210 nan 0.000 0.413 518 I N 1.005 121.391 120.570 -0.306 0.000 2.202 518 I HA -0.246 3.924 4.170 0.000 0.000 0.242 518 I C 2.555 178.607 176.117 -0.107 0.000 1.091 518 I CA 1.366 62.525 61.300 -0.236 0.000 1.368 518 I CB -0.424 37.513 38.000 -0.105 0.000 1.058 518 I HN 0.209 nan 8.210 nan 0.000 0.410 519 E N 0.893 121.047 120.200 -0.078 0.000 2.028 519 E HA -0.200 4.150 4.350 0.000 0.000 0.191 519 E C 2.328 178.902 176.600 -0.042 0.000 0.988 519 E CA 1.821 58.195 56.400 -0.044 0.000 0.799 519 E CB -0.159 29.519 29.700 -0.035 0.000 0.755 519 E HN 0.517 nan 8.360 nan 0.000 0.447 520 S N 0.960 116.626 115.700 -0.056 0.000 2.387 520 S HA -0.206 4.264 4.470 0.000 0.000 0.230 520 S C 1.950 176.531 174.600 -0.032 0.000 1.035 520 S CA 1.035 59.210 58.200 -0.043 0.000 1.014 520 S CB -0.241 62.929 63.200 -0.049 0.000 0.836 520 S HN 0.139 nan 8.310 nan 0.000 0.466 521 R N 0.871 121.344 120.500 -0.046 0.000 2.119 521 R HA 0.185 4.525 4.340 0.000 0.000 0.222 521 R C 1.710 178.014 176.300 0.007 0.000 1.088 521 R CA 0.649 56.743 56.100 -0.011 0.000 0.984 521 R CB -0.334 29.963 30.300 -0.004 0.000 0.884 521 R HN 0.469 nan 8.270 nan 0.000 0.447 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.206 58.200 0.009 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517