REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mi0_1_P 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 0.000 174.737 174.700 0.061 0.000 1.109 301 T CA 0.000 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.896 68.868 0.047 0.000 0.612 302 T N 2.531 117.123 114.554 0.064 0.000 3.071 302 T HA 0.656 5.006 4.350 0.000 0.000 0.311 302 T C -0.941 173.806 174.700 0.079 0.000 1.042 302 T CA -0.495 61.652 62.100 0.077 0.000 1.028 302 T CB 0.819 69.740 68.868 0.088 0.000 1.068 302 T HN 0.488 nan 8.240 nan 0.000 0.451 303 I N 3.361 123.984 120.570 0.088 0.000 2.466 303 I HA 0.627 4.797 4.170 0.000 0.000 0.289 303 I C -0.135 176.046 176.117 0.106 0.000 1.026 303 I CA -1.163 60.194 61.300 0.095 0.000 1.078 303 I CB 1.899 39.961 38.000 0.103 0.000 1.249 303 I HN 0.447 nan 8.210 nan 0.000 0.429 304 V N 2.860 122.839 119.914 0.109 0.000 2.919 304 V HA 1.042 5.162 4.120 0.000 0.000 0.316 304 V C -0.422 175.752 176.094 0.133 0.000 1.077 304 V CA -0.571 61.801 62.300 0.120 0.000 0.977 304 V CB 1.777 33.666 31.823 0.111 0.000 1.039 304 V HN 0.836 nan 8.190 nan 0.000 0.441 305 A N 3.445 126.355 122.820 0.150 0.000 2.547 305 A HA 0.941 5.261 4.320 0.000 0.000 0.297 305 A C -1.237 176.455 177.584 0.181 0.000 1.056 305 A CA -0.482 51.651 52.037 0.160 0.000 0.688 305 A CB 1.667 20.759 19.000 0.154 0.000 1.282 305 A HN 2.275 nan 8.150 nan 0.000 0.400 306 L N -1.291 120.055 121.223 0.205 0.000 2.518 306 L HA 0.762 5.102 4.340 0.000 0.000 0.257 306 L C -0.846 176.193 176.870 0.280 0.000 0.980 306 L CA -0.845 54.142 54.840 0.245 0.000 0.837 306 L CB 1.422 43.660 42.059 0.299 0.000 1.410 306 L HN 0.518 nan 8.230 nan 0.000 0.410 307 K N 1.483 122.052 120.400 0.283 0.000 2.143 307 K HA 0.659 4.979 4.320 0.000 0.000 0.272 307 K C -1.410 175.387 176.600 0.328 0.000 1.001 307 K CA -0.496 55.919 56.287 0.213 0.000 0.915 307 K CB 1.357 33.933 32.500 0.126 0.000 1.047 307 K HN 0.743 nan 8.250 nan 0.000 0.458 308 Y N -0.725 119.675 120.300 0.167 0.000 2.605 308 Y HA 0.519 5.069 4.550 -0.000 0.000 0.343 308 Y C -2.918 173.033 175.900 0.085 0.000 1.036 308 Y CA -3.711 54.454 58.100 0.109 0.000 1.065 308 Y CB 0.341 38.850 38.460 0.083 0.000 1.288 308 Y HN 0.389 nan 8.280 nan 0.000 0.481 309 P HA 0.181 nan 4.420 nan 0.000 0.257 309 P C 0.659 177.979 177.300 0.033 0.000 1.189 309 P CA 2.291 65.439 63.100 0.080 0.000 0.780 309 P CB 0.328 32.100 31.700 0.120 0.000 0.772 310 G N 2.159 110.910 108.800 -0.082 0.000 2.194 310 G HA2 0.006 3.966 3.960 0.000 0.000 0.236 310 G HA3 0.006 3.966 3.960 0.000 0.000 0.236 310 G C 0.352 175.158 174.900 -0.156 0.000 0.987 310 G CA -0.280 44.806 45.100 -0.023 0.000 0.635 310 G HN 0.937 nan 8.290 nan 0.000 0.520 311 G N -2.190 106.187 108.800 -0.705 0.000 2.435 311 G HA2 0.679 4.639 3.960 0.000 0.000 0.296 311 G HA3 0.679 4.639 3.960 0.000 0.000 0.296 311 G C -1.512 172.997 174.900 -0.652 0.000 1.240 311 G CA 0.437 45.184 45.100 -0.588 0.000 0.872 311 G HN 1.557 nan 8.290 nan 0.000 0.480 312 V N -1.178 118.644 119.914 -0.153 0.000 3.087 312 V HA 0.823 4.943 4.120 0.000 0.000 0.306 312 V C -1.297 174.988 176.094 0.318 0.000 1.187 312 V CA -0.538 61.825 62.300 0.106 0.000 0.999 312 V CB 1.955 33.835 31.823 0.094 0.000 1.049 312 V HN 1.528 nan 8.190 nan 0.000 0.431 313 V N 6.814 126.918 119.914 0.316 0.000 2.789 313 V HA 0.780 4.900 4.120 0.000 0.000 0.311 313 V C -0.810 175.397 176.094 0.188 0.000 1.073 313 V CA -0.512 61.937 62.300 0.247 0.000 0.921 313 V CB 1.881 33.838 31.823 0.223 0.000 1.009 313 V HN 1.039 nan 8.190 nan 0.000 0.426 314 M N 6.193 125.884 119.600 0.152 0.000 2.327 314 M HA 0.882 5.362 4.480 0.000 0.000 0.298 314 M C -1.096 175.269 176.300 0.108 0.000 1.065 314 M CA -0.379 55.003 55.300 0.136 0.000 0.916 314 M CB 1.835 34.521 32.600 0.143 0.000 1.630 314 M HN 0.946 nan 8.290 nan 0.000 0.442 315 A N 2.990 125.870 122.820 0.101 0.000 2.475 315 A HA 0.967 5.287 4.320 0.000 0.000 0.301 315 A C -0.807 176.824 177.584 0.079 0.000 1.059 315 A CA -0.478 51.608 52.037 0.082 0.000 0.710 315 A CB 1.866 20.916 19.000 0.083 0.000 1.288 315 A HN 0.960 nan 8.150 nan 0.000 0.408 316 G N 0.767 109.604 108.800 0.062 0.000 2.619 316 G HA2 0.591 4.551 3.960 0.000 0.000 0.296 316 G HA3 0.591 4.551 3.960 0.000 0.000 0.296 316 G C -0.975 173.954 174.900 0.048 0.000 1.334 316 G CA -0.347 44.787 45.100 0.056 0.000 0.934 316 G HN 0.871 nan 8.290 nan 0.000 0.476 317 D N -0.497 119.930 120.400 0.046 0.000 2.433 317 D HA 0.239 4.879 4.640 0.000 0.000 0.255 317 D C 0.135 176.445 176.300 0.018 0.000 1.226 317 D CA -0.582 53.439 54.000 0.035 0.000 1.015 317 D CB 1.345 42.162 40.800 0.029 0.000 1.091 317 D HN 0.219 nan 8.370 nan 0.000 0.527 318 R N -0.696 119.807 120.500 0.004 0.000 2.508 318 R HA 0.157 4.497 4.340 0.000 0.000 0.300 318 R C 0.550 176.843 176.300 -0.011 0.000 0.970 318 R CA -0.422 55.674 56.100 -0.007 0.000 1.102 318 R CB -0.159 30.131 30.300 -0.018 0.000 1.246 318 R HN 0.475 nan 8.270 nan 0.000 0.539 319 R N 1.665 122.160 120.500 -0.008 0.000 2.410 319 R HA 0.266 4.606 4.340 0.000 0.000 0.288 319 R C -0.499 175.800 176.300 -0.002 0.000 1.051 319 R CA 0.024 56.118 56.100 -0.010 0.000 1.021 319 R CB 0.881 31.172 30.300 -0.014 0.000 1.032 319 R HN 0.068 nan 8.270 nan 0.000 0.481 320 S N 1.534 117.231 115.700 -0.004 0.000 2.536 320 S HA 0.591 5.061 4.470 0.000 0.000 0.287 320 S C -0.670 173.928 174.600 -0.004 0.000 1.101 320 S CA -0.630 57.570 58.200 0.000 0.000 0.950 320 S CB 2.031 65.232 63.200 0.002 0.000 1.056 320 S HN 0.745 nan 8.310 nan 0.000 0.481 321 T N -0.299 114.254 114.554 -0.002 0.000 2.887 321 T HA 0.683 5.033 4.350 0.000 0.000 0.292 321 T C -1.332 173.367 174.700 -0.003 0.000 1.087 321 T CA -0.859 61.239 62.100 -0.004 0.000 1.009 321 T CB 1.677 70.543 68.868 -0.003 0.000 1.203 321 T HN 0.701 nan 8.240 nan 0.000 0.518 322 Q N 0.756 120.553 119.800 -0.004 0.000 2.444 322 Q HA 0.504 4.844 4.340 0.000 0.000 0.251 322 Q C 0.563 176.561 176.000 -0.003 0.000 0.939 322 Q CA -0.520 55.281 55.803 -0.004 0.000 0.740 322 Q CB 1.501 30.236 28.738 -0.005 0.000 1.308 322 Q HN 1.377 nan 8.270 nan 0.000 0.461 323 G N 3.173 111.972 108.800 -0.002 0.000 2.574 323 G HA2 -0.377 3.583 3.960 0.000 0.000 0.286 323 G HA3 -0.377 3.583 3.960 0.000 0.000 0.286 323 G C 0.547 175.446 174.900 -0.002 0.000 1.212 323 G CA 0.344 45.444 45.100 -0.001 0.000 0.979 323 G HN 0.619 nan 8.290 nan 0.000 0.557 324 N N 0.669 119.367 118.700 -0.003 0.000 2.457 324 N HA 0.052 4.792 4.740 0.000 0.000 0.180 324 N C 1.281 176.787 175.510 -0.008 0.000 1.050 324 N CA 0.734 53.781 53.050 -0.005 0.000 0.906 324 N CB -0.154 38.330 38.487 -0.006 0.000 0.968 324 N HN 0.545 nan 8.380 nan 0.000 0.445 325 M N 0.933 120.529 119.600 -0.007 0.000 2.217 325 M HA 0.200 4.680 4.480 0.000 0.000 0.354 325 M C 0.131 176.425 176.300 -0.010 0.000 1.225 325 M CA 0.021 55.315 55.300 -0.009 0.000 1.137 325 M CB 1.244 33.839 32.600 -0.008 0.000 1.576 325 M HN -0.188 nan 8.290 nan 0.000 0.461 326 I N 2.512 123.074 120.570 -0.013 0.000 2.363 326 I HA 0.012 4.182 4.170 0.000 0.000 0.292 326 I C 1.016 177.125 176.117 -0.013 0.000 1.075 326 I CA 0.053 61.344 61.300 -0.015 0.000 1.333 326 I CB 0.812 38.799 38.000 -0.021 0.000 1.415 326 I HN 0.839 nan 8.210 nan 0.000 0.502 327 S N 3.436 119.130 115.700 -0.011 0.000 2.511 327 S HA 0.338 4.808 4.470 0.000 0.000 0.214 327 S C 0.600 175.194 174.600 -0.009 0.000 0.997 327 S CA -0.134 58.060 58.200 -0.009 0.000 0.908 327 S CB 0.651 63.847 63.200 -0.007 0.000 0.803 327 S HN 0.700 nan 8.310 nan 0.000 0.504 328 G N 0.301 109.095 108.800 -0.011 0.000 2.733 328 G HA2 0.590 4.550 3.960 0.000 0.000 0.297 328 G HA3 0.590 4.550 3.960 0.000 0.000 0.297 328 G C -0.413 174.477 174.900 -0.018 0.000 1.422 328 G CA -0.984 44.109 45.100 -0.012 0.000 0.942 328 G HN 0.117 nan 8.290 nan 0.000 0.510 329 R N -0.310 120.177 120.500 -0.022 0.000 2.531 329 R HA 0.195 4.535 4.340 0.000 0.000 0.316 329 R C -0.151 176.129 176.300 -0.034 0.000 0.955 329 R CA 0.415 56.495 56.100 -0.033 0.000 1.120 329 R CB 0.984 31.258 30.300 -0.043 0.000 1.361 329 R HN 0.589 nan 8.270 nan 0.000 0.534 330 D N -0.843 119.544 120.400 -0.022 0.000 2.636 330 D HA 0.067 4.707 4.640 0.000 0.000 0.270 330 D C -0.108 176.184 176.300 -0.014 0.000 1.430 330 D CA -0.355 53.634 54.000 -0.019 0.000 0.796 330 D CB 0.322 41.113 40.800 -0.015 0.000 1.117 330 D HN -0.251 nan 8.370 nan 0.000 0.480 331 V N 0.985 120.892 119.914 -0.011 0.000 2.763 331 V HA 0.094 4.214 4.120 0.000 0.000 0.306 331 V C 0.797 176.875 176.094 -0.028 0.000 1.059 331 V CA 0.032 62.327 62.300 -0.008 0.000 1.138 331 V CB 0.459 32.283 31.823 0.003 0.000 0.940 331 V HN 0.194 nan 8.190 nan 0.000 0.489 332 R N 3.777 124.242 120.500 -0.058 0.000 2.295 332 R HA 0.390 4.730 4.340 0.000 0.000 0.324 332 R C 0.310 176.480 176.300 -0.216 0.000 0.968 332 R CA -0.496 55.520 56.100 -0.140 0.000 0.837 332 R CB 1.305 31.491 30.300 -0.190 0.000 1.133 332 R HN 0.641 nan 8.270 nan 0.000 0.450 333 K N 1.070 121.373 120.400 -0.161 0.000 2.355 333 K HA 0.161 4.481 4.320 0.000 0.000 0.198 333 K C -0.091 176.452 176.600 -0.094 0.000 1.039 333 K CA 0.175 56.416 56.287 -0.076 0.000 1.075 333 K CB 1.109 33.625 32.500 0.027 0.000 0.870 333 K HN 0.196 nan 8.250 nan 0.000 0.540 334 V N 2.011 121.786 119.914 -0.232 0.000 2.384 334 V HA 0.318 4.438 4.120 0.000 0.000 0.287 334 V C -1.003 174.945 176.094 -0.245 0.000 1.020 334 V CA -0.854 61.392 62.300 -0.090 0.000 0.850 334 V CB 0.519 32.338 31.823 -0.007 0.000 0.987 334 V HN 0.059 nan 8.190 nan 0.000 0.436 335 Y N 3.691 124.040 120.300 0.082 0.000 2.468 335 Y HA 0.604 5.154 4.550 0.000 0.000 0.342 335 Y C 0.251 176.201 175.900 0.084 0.000 1.021 335 Y CA -0.934 57.212 58.100 0.077 0.000 1.079 335 Y CB 1.840 40.351 38.460 0.084 0.000 1.226 335 Y HN 0.434 nan 8.280 nan 0.000 0.460 336 I N 2.520 123.224 120.570 0.223 0.000 2.337 336 I HA 0.054 4.224 4.170 0.000 0.000 0.291 336 I C 0.756 176.965 176.117 0.154 0.000 1.046 336 I CA 0.122 61.511 61.300 0.149 0.000 1.324 336 I CB 1.123 39.173 38.000 0.083 0.000 1.409 336 I HN 0.859 nan 8.210 nan 0.000 0.494 337 T N 0.430 115.071 114.554 0.145 0.000 3.037 337 T HA 0.117 4.467 4.350 0.000 0.000 0.252 337 T C 0.136 174.841 174.700 0.007 0.000 1.073 337 T CA -0.009 62.145 62.100 0.089 0.000 1.091 337 T CB -0.063 68.891 68.868 0.143 0.000 0.935 337 T HN 0.722 nan 8.240 nan 0.000 0.488 338 D N -0.571 119.846 120.400 0.030 0.000 2.779 338 D HA 0.141 4.781 4.640 0.000 0.000 0.331 338 D C -0.461 175.837 176.300 -0.003 0.000 1.331 338 D CA -0.638 53.368 54.000 0.011 0.000 0.866 338 D CB 0.192 40.995 40.800 0.005 0.000 1.409 338 D HN -0.225 nan 8.370 nan 0.000 0.486 339 D N -1.069 119.305 120.400 -0.043 0.000 2.265 339 D HA -0.130 4.510 4.640 0.000 0.000 0.208 339 D C 0.290 176.293 176.300 -0.496 0.000 0.977 339 D CA 1.446 55.295 54.000 -0.252 0.000 0.871 339 D CB 0.074 40.693 40.800 -0.302 0.000 0.925 339 D HN 0.360 nan 8.370 nan 0.000 0.485 340 Y N -0.680 119.666 120.300 0.076 0.000 2.707 340 Y HA 0.163 4.713 4.550 -0.000 0.000 0.249 340 Y C 0.388 176.386 175.900 0.163 0.000 1.166 340 Y CA -0.404 57.762 58.100 0.110 0.000 1.184 340 Y CB 0.765 39.297 38.460 0.121 0.000 1.240 340 Y HN -0.200 nan 8.280 nan 0.000 0.547 341 T N -1.787 112.905 114.554 0.229 0.000 2.923 341 T HA 0.902 5.252 4.350 0.000 0.000 0.311 341 T C -0.894 173.931 174.700 0.209 0.000 1.183 341 T CA -0.807 61.452 62.100 0.265 0.000 1.020 341 T CB 2.089 71.141 68.868 0.306 0.000 1.165 341 T HN 0.077 nan 8.240 nan 0.000 0.482 342 A N 1.540 124.500 122.820 0.233 0.000 2.414 342 A HA 0.842 5.162 4.320 0.000 0.000 0.306 342 A C -0.286 177.443 177.584 0.241 0.000 1.054 342 A CA -0.880 51.287 52.037 0.217 0.000 0.724 342 A CB 1.775 20.883 19.000 0.179 0.000 1.267 342 A HN 0.932 nan 8.150 nan 0.000 0.418 343 T N 1.005 115.713 114.554 0.257 0.000 2.824 343 T HA 0.680 5.030 4.350 0.000 0.000 0.282 343 T C 0.091 174.949 174.700 0.263 0.000 0.993 343 T CA -0.137 62.100 62.100 0.229 0.000 0.967 343 T CB 1.755 70.740 68.868 0.195 0.000 0.960 343 T HN 1.147 nan 8.240 nan 0.000 0.441 344 G N 2.285 111.208 108.800 0.205 0.000 2.461 344 G HA2 0.757 4.717 3.960 0.000 0.000 0.323 344 G HA3 0.757 4.717 3.960 0.000 0.000 0.323 344 G C -0.954 174.053 174.900 0.178 0.000 1.229 344 G CA -0.671 44.547 45.100 0.197 0.000 0.941 344 G HN 0.732 nan 8.290 nan 0.000 0.477 345 I N 0.820 121.504 120.570 0.189 0.000 2.730 345 I HA 0.701 4.871 4.170 0.000 0.000 0.298 345 I C 0.139 176.327 176.117 0.118 0.000 1.089 345 I CA -1.097 60.295 61.300 0.153 0.000 1.041 345 I CB 2.267 40.365 38.000 0.162 0.000 1.235 345 I HN 0.618 nan 8.210 nan 0.000 0.423 346 A N 3.104 125.982 122.820 0.097 0.000 2.387 346 A HA 1.026 5.346 4.320 0.000 0.000 0.303 346 A C 0.062 177.674 177.584 0.047 0.000 1.145 346 A CA -0.069 52.010 52.037 0.071 0.000 0.801 346 A CB 1.566 20.609 19.000 0.072 0.000 1.342 346 A HN 1.314 nan 8.150 nan 0.000 0.440 347 G N -0.958 107.860 108.800 0.029 0.000 2.416 347 G HA2 0.131 4.091 3.960 0.000 0.000 0.203 347 G HA3 0.131 4.091 3.960 0.000 0.000 0.203 347 G C -0.096 174.796 174.900 -0.014 0.000 1.227 347 G CA -0.208 44.897 45.100 0.008 0.000 1.041 347 G HN 1.488 nan 8.290 nan 0.000 0.546 348 T N 1.922 116.450 114.554 -0.042 0.000 2.793 348 T HA 0.440 4.790 4.350 0.000 0.000 0.289 348 T C 1.841 176.498 174.700 -0.071 0.000 0.956 348 T CA 1.135 63.200 62.100 -0.058 0.000 1.177 348 T CB 1.049 69.867 68.868 -0.082 0.000 0.897 348 T HN 1.738 nan 8.240 nan 0.000 0.533 349 A N 4.232 127.027 122.820 -0.041 0.000 1.892 349 A HA -0.083 4.237 4.320 0.000 0.000 0.218 349 A C 2.577 180.127 177.584 -0.056 0.000 1.188 349 A CA 1.946 53.965 52.037 -0.029 0.000 0.631 349 A CB -1.108 17.888 19.000 -0.007 0.000 0.822 349 A HN 0.947 nan 8.150 nan 0.000 0.447 350 A N -0.760 122.019 122.820 -0.070 0.000 1.883 350 A HA -0.041 4.279 4.320 0.000 0.000 0.217 350 A C 2.248 179.743 177.584 -0.147 0.000 1.186 350 A CA 2.026 54.014 52.037 -0.083 0.000 0.624 350 A CB -0.978 17.980 19.000 -0.071 0.000 0.822 350 A HN 0.490 nan 8.150 nan 0.000 0.444 351 V N -0.314 119.467 119.914 -0.222 0.000 2.453 351 V HA -0.166 3.954 4.120 0.000 0.000 0.247 351 V C 3.014 178.769 176.094 -0.565 0.000 1.048 351 V CA 1.694 63.734 62.300 -0.434 0.000 1.049 351 V CB -1.257 30.268 31.823 -0.496 0.000 0.672 351 V HN 0.615 nan 8.190 nan 0.000 0.457 352 A N 0.051 122.676 122.820 -0.325 0.000 1.877 352 A HA -0.160 4.160 4.320 0.000 0.000 0.216 352 A C 2.404 179.933 177.584 -0.091 0.000 1.186 352 A CA 2.163 54.095 52.037 -0.175 0.000 0.620 352 A CB -0.698 18.284 19.000 -0.029 0.000 0.822 352 A HN 0.328 nan 8.150 nan 0.000 0.443 353 V N -0.021 119.849 119.914 -0.073 0.000 2.307 353 V HA -0.260 3.860 4.120 0.000 0.000 0.245 353 V C 2.523 178.551 176.094 -0.110 0.000 1.045 353 V CA 2.239 64.499 62.300 -0.066 0.000 1.024 353 V CB -0.730 31.094 31.823 0.001 0.000 0.651 353 V HN 0.754 nan 8.190 nan 0.000 0.449 354 E N -0.243 119.896 120.200 -0.101 0.000 2.070 354 E HA -0.248 4.102 4.350 0.000 0.000 0.197 354 E C 2.222 178.856 176.600 0.057 0.000 1.004 354 E CA 1.697 58.064 56.400 -0.054 0.000 0.805 354 E CB -0.139 29.504 29.700 -0.095 0.000 0.744 354 E HN 0.485 nan 8.360 nan 0.000 0.451 355 F N 0.768 120.655 119.950 -0.105 0.000 2.069 355 F HA -0.170 4.357 4.527 0.000 0.000 0.298 355 F C 2.545 178.266 175.800 -0.130 0.000 1.113 355 F CA 1.146 59.072 58.000 -0.123 0.000 1.214 355 F CB -1.427 37.480 39.000 -0.154 0.000 0.978 355 F HN 0.120 nan 8.300 nan 0.000 0.474 356 A N -0.412 122.403 122.820 -0.008 0.000 1.902 356 A HA -0.212 4.108 4.320 0.000 0.000 0.217 356 A C 2.407 179.893 177.584 -0.163 0.000 1.181 356 A CA 1.771 53.688 52.037 -0.200 0.000 0.623 356 A CB -0.771 17.761 19.000 -0.780 0.000 0.818 356 A HN 0.316 nan 8.150 nan 0.000 0.443 357 R N -1.133 119.265 120.500 -0.170 0.000 2.062 357 R HA -0.099 4.241 4.340 0.000 0.000 0.231 357 R C 2.068 178.358 176.300 -0.017 0.000 1.136 357 R CA 1.594 57.639 56.100 -0.091 0.000 0.948 357 R CB -0.427 29.829 30.300 -0.072 0.000 0.845 357 R HN 0.410 nan 8.270 nan 0.000 0.430 358 L N 0.109 121.345 121.223 0.022 0.000 2.046 358 L HA -0.189 4.151 4.340 0.000 0.000 0.208 358 L C 1.985 178.892 176.870 0.062 0.000 1.077 358 L CA 1.743 56.605 54.840 0.037 0.000 0.747 358 L CB -0.950 41.147 42.059 0.064 0.000 0.896 358 L HN 0.252 nan 8.230 nan 0.000 0.432 359 Y N 0.168 120.423 120.300 -0.074 0.000 2.181 359 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 359 Y C 2.388 178.252 175.900 -0.059 0.000 1.146 359 Y CA 1.634 59.677 58.100 -0.096 0.000 1.164 359 Y CB -0.687 37.691 38.460 -0.137 0.000 0.982 359 Y HN 0.228 nan 8.280 nan 0.000 0.515 360 A N -0.771 122.008 122.820 -0.069 0.000 1.933 360 A HA -0.144 4.176 4.320 0.000 0.000 0.218 360 A C 2.398 179.922 177.584 -0.099 0.000 1.175 360 A CA 1.954 53.912 52.037 -0.133 0.000 0.628 360 A CB -1.309 17.667 19.000 -0.041 0.000 0.814 360 A HN 0.328 nan 8.150 nan 0.000 0.444 361 V N -0.035 119.848 119.914 -0.051 0.000 2.295 361 V HA -0.276 3.844 4.120 0.000 0.000 0.246 361 V C 2.536 178.620 176.094 -0.016 0.000 1.049 361 V CA 2.344 64.628 62.300 -0.026 0.000 1.024 361 V CB -0.663 31.142 31.823 -0.030 0.000 0.648 361 V HN 0.786 nan 8.190 nan 0.000 0.447 362 E N -0.366 119.806 120.200 -0.047 0.000 2.110 362 E HA -0.244 4.106 4.350 0.000 0.000 0.193 362 E C 2.163 178.766 176.600 0.005 0.000 0.988 362 E CA 1.215 57.608 56.400 -0.012 0.000 0.804 362 E CB -0.040 29.651 29.700 -0.016 0.000 0.745 362 E HN 0.370 nan 8.360 nan 0.000 0.458 363 L N 1.292 122.425 121.223 -0.151 0.000 2.017 363 L HA -0.148 4.192 4.340 0.000 0.000 0.208 363 L C 2.342 179.221 176.870 0.015 0.000 1.073 363 L CA 1.900 56.654 54.840 -0.143 0.000 0.745 363 L CB -0.760 41.108 42.059 -0.318 0.000 0.894 363 L HN 0.211 nan 8.230 nan 0.000 0.432 364 E N -1.821 118.389 120.200 0.016 0.000 2.208 364 E HA -0.265 4.085 4.350 0.000 0.000 0.193 364 E C 2.157 178.818 176.600 0.102 0.000 0.988 364 E CA 0.747 57.179 56.400 0.053 0.000 0.828 364 E CB 0.036 29.755 29.700 0.032 0.000 0.763 364 E HN 0.573 nan 8.360 nan 0.000 0.478 365 H N -0.885 118.196 119.070 0.019 0.000 2.353 365 H HA -0.185 4.371 4.556 0.000 0.000 0.300 365 H C 1.752 177.102 175.328 0.037 0.000 1.090 365 H CA 2.148 58.209 56.048 0.022 0.000 1.327 365 H CB -0.313 29.463 29.762 0.022 0.000 1.383 365 H HN 0.275 nan 8.280 nan 0.000 0.508 366 Y N 1.102 121.410 120.300 0.014 0.000 2.145 366 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 366 Y C 2.682 178.542 175.900 -0.066 0.000 1.145 366 Y CA 2.086 60.158 58.100 -0.047 0.000 1.148 366 Y CB -0.214 38.241 38.460 -0.008 0.000 0.981 366 Y HN 0.368 nan 8.280 nan 0.000 0.507 367 E N 0.133 120.424 120.200 0.151 0.000 2.085 367 E HA -0.262 4.088 4.350 0.000 0.000 0.194 367 E C 2.029 178.599 176.600 -0.049 0.000 0.994 367 E CA 1.669 58.115 56.400 0.077 0.000 0.801 367 E CB -0.047 29.709 29.700 0.094 0.000 0.743 367 E HN 0.498 nan 8.360 nan 0.000 0.453 368 K N -0.026 120.327 120.400 -0.078 0.000 2.103 368 K HA -0.067 4.253 4.320 0.000 0.000 0.204 368 K C 2.281 178.777 176.600 -0.174 0.000 1.052 368 K CA 0.743 56.968 56.287 -0.102 0.000 0.945 368 K CB -0.000 32.451 32.500 -0.080 0.000 0.722 368 K HN 0.185 nan 8.250 nan 0.000 0.443 369 L N 0.913 121.965 121.223 -0.286 0.000 2.056 369 L HA -0.142 4.198 4.340 0.000 0.000 0.207 369 L C 1.829 178.519 176.870 -0.301 0.000 1.078 369 L CA 1.067 55.714 54.840 -0.320 0.000 0.749 369 L CB -0.055 41.740 42.059 -0.440 0.000 0.901 369 L HN 0.128 nan 8.230 nan 0.000 0.433 370 E N -0.607 119.355 120.200 -0.397 0.000 2.474 370 E HA 0.105 4.455 4.350 0.000 0.000 0.195 370 E C 1.533 178.032 176.600 -0.168 0.000 1.039 370 E CA 0.731 56.923 56.400 -0.345 0.000 0.881 370 E CB 0.692 30.016 29.700 -0.627 0.000 0.970 370 E HN 0.438 nan 8.360 nan 0.000 0.486 371 G N 1.048 109.776 108.800 -0.120 0.000 2.212 371 G HA2 -0.278 3.682 3.960 0.000 0.000 0.266 371 G HA3 -0.278 3.682 3.960 0.000 0.000 0.266 371 G C 0.271 175.173 174.900 0.003 0.000 0.978 371 G CA 0.655 45.726 45.100 -0.048 0.000 0.632 371 G HN 0.316 nan 8.290 nan 0.000 0.537 372 V N 1.376 121.310 119.914 0.033 0.000 3.049 372 V HA 0.810 4.930 4.120 0.000 0.000 0.309 372 V C -2.272 173.940 176.094 0.197 0.000 1.148 372 V CA -1.494 60.870 62.300 0.106 0.000 0.990 372 V CB 2.640 34.525 31.823 0.104 0.000 1.039 372 V HN 0.092 nan 8.190 nan 0.000 0.430 373 P HA 0.296 nan 4.420 nan 0.000 0.276 373 P C -0.329 177.075 177.300 0.173 0.000 1.252 373 P CA -0.329 62.891 63.100 0.200 0.000 0.802 373 P CB 0.872 32.662 31.700 0.151 0.000 1.035 374 L N 0.975 122.207 121.223 0.015 0.000 2.483 374 L HA 0.073 4.413 4.340 0.000 0.000 0.275 374 L C 1.580 178.433 176.870 -0.030 0.000 1.220 374 L CA 0.101 54.819 54.840 -0.205 0.000 0.833 374 L CB -0.130 41.692 42.059 -0.395 0.000 1.102 374 L HN 0.519 nan 8.230 nan 0.000 0.490 375 T N -1.313 113.225 114.554 -0.027 0.000 2.802 375 T HA -0.020 4.330 4.350 0.000 0.000 0.305 375 T C 0.887 175.618 174.700 0.052 0.000 1.053 375 T CA -0.310 61.839 62.100 0.082 0.000 1.058 375 T CB 0.455 69.349 68.868 0.043 0.000 0.988 375 T HN 0.432 nan 8.240 nan 0.000 0.539 376 F N 1.590 121.531 119.950 -0.016 0.000 2.161 376 F HA 0.022 4.549 4.527 0.000 0.000 0.300 376 F C 2.582 178.326 175.800 -0.093 0.000 1.089 376 F CA 1.530 59.502 58.000 -0.046 0.000 1.282 376 F CB -1.032 37.937 39.000 -0.051 0.000 1.010 376 F HN 0.769 nan 8.300 nan 0.000 0.485 377 A N 0.027 122.796 122.820 -0.084 0.000 1.933 377 A HA -0.068 4.252 4.320 0.000 0.000 0.218 377 A C 2.519 179.911 177.584 -0.319 0.000 1.175 377 A CA 1.665 53.559 52.037 -0.239 0.000 0.628 377 A CB -1.753 17.175 19.000 -0.120 0.000 0.814 377 A HN 0.479 nan 8.150 nan 0.000 0.444 378 G N -0.349 108.309 108.800 -0.236 0.000 2.408 378 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 378 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 378 G C 1.660 176.396 174.900 -0.275 0.000 1.150 378 G CA 1.051 46.001 45.100 -0.251 0.000 0.776 378 G HN 0.586 nan 8.290 nan 0.000 0.542 379 K N -0.080 120.138 120.400 -0.303 0.000 2.057 379 K HA 0.042 4.362 4.320 0.000 0.000 0.207 379 K C 2.400 178.871 176.600 -0.214 0.000 1.049 379 K CA 0.882 57.029 56.287 -0.233 0.000 0.931 379 K CB -0.235 32.099 32.500 -0.277 0.000 0.714 379 K HN 0.312 nan 8.250 nan 0.000 0.440 380 I N 1.456 121.750 120.570 -0.461 0.000 2.163 380 I HA -0.320 3.850 4.170 0.000 0.000 0.243 380 I C 2.277 178.187 176.117 -0.345 0.000 1.085 380 I CA 1.170 62.216 61.300 -0.423 0.000 1.347 380 I CB -0.355 37.190 38.000 -0.758 0.000 1.044 380 I HN 0.211 nan 8.210 nan 0.000 0.408 381 N N 0.806 119.264 118.700 -0.403 0.000 2.104 381 N HA -0.187 4.553 4.740 0.000 0.000 0.190 381 N C 1.917 177.344 175.510 -0.138 0.000 1.024 381 N CA 1.374 54.265 53.050 -0.265 0.000 0.853 381 N CB 0.018 38.380 38.487 -0.209 0.000 1.008 381 N HN 0.049 nan 8.380 nan 0.000 0.424 382 R N 0.169 120.600 120.500 -0.115 0.000 2.081 382 R HA -0.053 4.287 4.340 0.000 0.000 0.235 382 R C 1.952 178.182 176.300 -0.117 0.000 1.131 382 R CA 0.517 56.587 56.100 -0.050 0.000 0.960 382 R CB -1.401 28.911 30.300 0.021 0.000 0.856 382 R HN 0.323 nan 8.270 nan 0.000 0.436 383 L N 0.758 121.834 121.223 -0.244 0.000 2.056 383 L HA 0.016 4.356 4.340 0.000 0.000 0.207 383 L C 2.091 178.611 176.870 -0.583 0.000 1.078 383 L CA 1.906 56.315 54.840 -0.718 0.000 0.749 383 L CB -0.891 40.482 42.059 -1.143 0.000 0.901 383 L HN 0.161 nan 8.230 nan 0.000 0.433 384 A N -0.310 122.382 122.820 -0.213 0.000 1.902 384 A HA -0.193 4.127 4.320 0.000 0.000 0.217 384 A C 2.284 179.846 177.584 -0.037 0.000 1.181 384 A CA 2.132 54.203 52.037 0.058 0.000 0.623 384 A CB -0.844 18.343 19.000 0.311 0.000 0.818 384 A HN 0.491 nan 8.150 nan 0.000 0.443 385 I N -1.068 119.462 120.570 -0.067 0.000 2.252 385 I HA -0.272 3.898 4.170 0.000 0.000 0.245 385 I C 2.711 178.760 176.117 -0.114 0.000 1.102 385 I CA 1.684 62.952 61.300 -0.053 0.000 1.385 385 I CB -0.215 37.764 38.000 -0.036 0.000 1.064 385 I HN 0.456 nan 8.210 nan 0.000 0.414 386 M N 0.332 119.797 119.600 -0.225 0.000 2.086 386 M HA -0.205 4.275 4.480 0.000 0.000 0.261 386 M C 2.323 178.384 176.300 -0.398 0.000 1.067 386 M CA 1.825 56.934 55.300 -0.318 0.000 1.116 386 M CB 0.012 32.319 32.600 -0.489 0.000 1.348 386 M HN 0.038 nan 8.290 nan 0.000 0.407 387 V N 0.439 120.056 119.914 -0.495 0.000 2.295 387 V HA -0.283 3.837 4.120 0.000 0.000 0.246 387 V C 2.434 178.507 176.094 -0.034 0.000 1.049 387 V CA 2.179 64.300 62.300 -0.298 0.000 1.024 387 V CB -0.934 30.751 31.823 -0.230 0.000 0.648 387 V HN 0.514 nan 8.190 nan 0.000 0.447 388 R N 1.471 121.956 120.500 -0.025 0.000 2.105 388 R HA -0.130 4.210 4.340 0.000 0.000 0.239 388 R C 2.137 178.455 176.300 0.030 0.000 1.135 388 R CA 1.916 58.030 56.100 0.024 0.000 0.967 388 R CB -1.349 28.968 30.300 0.028 0.000 0.861 388 R HN 0.470 nan 8.270 nan 0.000 0.442 389 G N -0.820 107.990 108.800 0.016 0.000 2.498 389 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 389 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 389 G C 1.237 176.181 174.900 0.073 0.000 1.119 389 G CA 0.796 45.918 45.100 0.037 0.000 0.766 389 G HN 0.477 nan 8.290 nan 0.000 0.552 390 N N -0.472 118.299 118.700 0.118 0.000 2.236 390 N HA 0.098 4.838 4.740 0.000 0.000 0.196 390 N C 1.763 177.328 175.510 0.093 0.000 1.114 390 N CA -0.254 52.881 53.050 0.142 0.000 0.859 390 N CB 0.006 38.671 38.487 0.296 0.000 0.982 390 N HN 0.127 nan 8.380 nan 0.000 0.493 391 L N 0.583 121.850 121.223 0.073 0.000 2.042 391 L HA -0.028 4.312 4.340 0.000 0.000 0.210 391 L C 2.025 178.918 176.870 0.037 0.000 1.076 391 L CA 2.008 56.880 54.840 0.054 0.000 0.749 391 L CB -1.024 41.061 42.059 0.043 0.000 0.893 391 L HN 0.207 nan 8.230 nan 0.000 0.432 392 A N -0.584 122.255 122.820 0.032 0.000 1.877 392 A HA -0.123 4.197 4.320 0.000 0.000 0.216 392 A C 2.460 180.054 177.584 0.017 0.000 1.186 392 A CA 2.018 54.068 52.037 0.021 0.000 0.620 392 A CB -1.261 17.750 19.000 0.019 0.000 0.822 392 A HN 0.582 nan 8.150 nan 0.000 0.443 393 A N -0.233 122.598 122.820 0.019 0.000 1.933 393 A HA 0.153 4.473 4.320 0.000 0.000 0.218 393 A C 2.489 180.075 177.584 0.004 0.000 1.175 393 A CA 2.103 54.144 52.037 0.007 0.000 0.628 393 A CB -0.988 18.013 19.000 0.001 0.000 0.814 393 A HN 1.093 nan 8.150 nan 0.000 0.444 394 A N -0.562 122.268 122.820 0.016 0.000 1.933 394 A HA -0.133 4.187 4.320 0.000 0.000 0.218 394 A C 2.227 179.818 177.584 0.013 0.000 1.175 394 A CA 1.812 53.859 52.037 0.016 0.000 0.628 394 A CB -0.540 18.483 19.000 0.038 0.000 0.814 394 A HN 0.538 nan 8.150 nan 0.000 0.444 395 M N -1.078 118.531 119.600 0.015 0.000 2.159 395 M HA -0.190 4.290 4.480 0.000 0.000 0.263 395 M C 2.087 178.391 176.300 0.006 0.000 1.063 395 M CA 1.375 56.682 55.300 0.011 0.000 1.110 395 M CB -0.255 32.352 32.600 0.012 0.000 1.374 395 M HN 0.448 nan 8.290 nan 0.000 0.411 396 Q N -0.602 119.200 119.800 0.004 0.000 2.444 396 Q HA 0.053 4.393 4.340 0.000 0.000 0.206 396 Q C 1.149 177.147 176.000 -0.004 0.000 0.948 396 Q CA 0.595 56.398 55.803 -0.000 0.000 0.946 396 Q CB 0.351 29.088 28.738 -0.002 0.000 1.027 396 Q HN 0.764 nan 8.270 nan 0.000 0.513 397 G N 0.070 108.868 108.800 -0.004 0.000 2.201 397 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 397 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 397 G C -0.073 174.817 174.900 -0.017 0.000 0.994 397 G CA -0.432 44.663 45.100 -0.008 0.000 0.644 397 G HN 0.189 nan 8.290 nan 0.000 0.508 398 L N 1.649 122.857 121.223 -0.025 0.000 2.583 398 L HA 0.580 4.920 4.340 0.000 0.000 0.239 398 L C 0.499 177.337 176.870 -0.053 0.000 1.347 398 L CA -0.349 54.462 54.840 -0.048 0.000 1.246 398 L CB 0.258 42.281 42.059 -0.060 0.000 1.496 398 L HN 0.371 nan 8.230 nan 0.000 0.413 399 L N 1.487 122.691 121.223 -0.032 0.000 2.276 399 L HA 0.800 5.140 4.340 0.000 0.000 0.286 399 L C 0.020 176.876 176.870 -0.023 0.000 1.061 399 L CA -0.148 54.687 54.840 -0.009 0.000 0.807 399 L CB 1.001 43.068 42.059 0.013 0.000 1.177 399 L HN 0.349 nan 8.230 nan 0.000 0.429 400 A N 6.298 129.115 122.820 -0.006 0.000 2.422 400 A HA 0.775 5.095 4.320 0.000 0.000 0.302 400 A C -1.501 176.182 177.584 0.166 0.000 1.041 400 A CA -0.533 51.505 52.037 0.001 0.000 0.708 400 A CB 1.128 19.991 19.000 -0.229 0.000 1.257 400 A HN 0.701 nan 8.150 nan 0.000 0.414 401 L N 4.195 125.503 121.223 0.143 0.000 2.372 401 L HA 0.503 4.843 4.340 0.000 0.000 0.274 401 L C -2.400 174.555 176.870 0.142 0.000 0.988 401 L CA -1.821 53.112 54.840 0.155 0.000 0.833 401 L CB 2.809 44.947 42.059 0.130 0.000 1.236 401 L HN 0.545 nan 8.230 nan 0.000 0.410 402 P HA 0.364 nan 4.420 nan 0.000 0.281 402 P C -1.401 175.998 177.300 0.165 0.000 1.264 402 P CA -0.678 62.449 63.100 0.045 0.000 0.824 402 P CB 2.552 34.123 31.700 -0.214 0.000 1.092 403 L N 2.154 123.481 121.223 0.174 0.000 2.381 403 L HA 0.542 4.882 4.340 0.000 0.000 0.274 403 L C -1.427 175.583 176.870 0.233 0.000 0.988 403 L CA -0.920 54.066 54.840 0.243 0.000 0.824 403 L CB 1.450 43.620 42.059 0.184 0.000 1.263 403 L HN 0.173 nan 8.230 nan 0.000 0.410 404 L N 5.092 126.505 121.223 0.317 0.000 2.307 404 L HA 0.943 5.283 4.340 0.000 0.000 0.284 404 L C -0.641 176.408 176.870 0.298 0.000 1.023 404 L CA -0.045 54.975 54.840 0.299 0.000 0.810 404 L CB 1.476 43.754 42.059 0.366 0.000 1.231 404 L HN 0.802 nan 8.230 nan 0.000 0.423 405 A N 3.174 126.163 122.820 0.282 0.000 2.365 405 A HA 0.978 5.298 4.320 0.000 0.000 0.318 405 A C -0.333 177.425 177.584 0.291 0.000 1.091 405 A CA 0.132 52.321 52.037 0.253 0.000 0.763 405 A CB 1.464 20.585 19.000 0.200 0.000 1.248 405 A HN 1.006 nan 8.150 nan 0.000 0.442 406 G N -0.749 108.185 108.800 0.224 0.000 2.608 406 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 406 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 406 G C -2.164 172.752 174.900 0.026 0.000 1.425 406 G CA -0.417 44.811 45.100 0.213 0.000 0.787 406 G HN 1.034 nan 8.290 nan 0.000 0.484 407 Y N 0.856 121.127 120.300 -0.048 0.000 2.331 407 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 407 Y C -1.022 174.720 175.900 -0.262 0.000 0.960 407 Y CA -0.920 57.104 58.100 -0.126 0.000 1.130 407 Y CB 2.211 40.708 38.460 0.061 0.000 1.164 407 Y HN 0.454 nan 8.280 nan 0.000 0.458 408 D N 6.813 126.785 120.400 -0.714 0.000 2.380 408 D HA 0.097 4.737 4.640 0.000 0.000 0.230 408 D C 1.299 177.266 176.300 -0.555 0.000 1.154 408 D CA -0.193 53.473 54.000 -0.557 0.000 0.859 408 D CB 0.496 40.981 40.800 -0.525 0.000 1.045 408 D HN 0.729 nan 8.370 nan 0.000 0.495 409 I N 1.567 121.824 120.570 -0.521 0.000 2.454 409 I HA -0.186 3.984 4.170 0.000 0.000 0.254 409 I C 0.819 176.719 176.117 -0.362 0.000 1.156 409 I CA 0.975 61.996 61.300 -0.465 0.000 1.433 409 I CB -0.298 37.300 38.000 -0.671 0.000 1.082 409 I HN 0.287 nan 8.210 nan 0.000 0.432 410 H N 1.857 120.841 119.070 -0.143 0.000 2.539 410 H HA 0.473 5.029 4.556 -0.000 0.000 0.267 410 H C 1.163 176.425 175.328 -0.109 0.000 0.982 410 H CA 0.111 56.102 56.048 -0.096 0.000 1.146 410 H CB -0.394 29.332 29.762 -0.060 0.000 1.382 410 H HN 0.436 nan 8.280 nan 0.000 0.577 411 A N 1.188 123.945 122.820 -0.105 0.000 2.445 411 A HA 0.187 4.507 4.320 0.000 0.000 0.242 411 A C 1.598 179.134 177.584 -0.082 0.000 1.075 411 A CA 0.307 52.271 52.037 -0.123 0.000 0.777 411 A CB 0.464 19.317 19.000 -0.244 0.000 1.013 411 A HN 0.418 nan 8.150 nan 0.000 0.493 412 S N 0.999 116.664 115.700 -0.058 0.000 2.343 412 S HA -0.130 4.340 4.470 0.000 0.000 0.219 412 S C 0.642 175.215 174.600 -0.044 0.000 1.033 412 S CA 1.357 59.535 58.200 -0.037 0.000 1.014 412 S CB -0.459 62.725 63.200 -0.028 0.000 0.915 412 S HN 0.839 nan 8.310 nan 0.000 0.435 413 D N 2.780 123.144 120.400 -0.060 0.000 2.396 413 D HA 0.411 5.051 4.640 0.000 0.000 0.225 413 D C -2.020 174.233 176.300 -0.079 0.000 1.121 413 D CA -2.653 51.315 54.000 -0.052 0.000 0.853 413 D CB 1.443 42.218 40.800 -0.042 0.000 1.043 413 D HN -0.066 nan 8.370 nan 0.000 0.500 414 P HA -0.182 nan 4.420 nan 0.000 0.216 414 P C 1.237 178.544 177.300 0.012 0.000 1.150 414 P CA 0.970 64.067 63.100 -0.005 0.000 0.843 414 P CB 0.264 32.007 31.700 0.071 0.000 0.787 415 Q N -0.674 119.128 119.800 0.004 0.000 2.226 415 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 415 Q C 1.674 177.650 176.000 -0.041 0.000 0.975 415 Q CA 1.775 57.581 55.803 0.005 0.000 0.866 415 Q CB -0.579 28.165 28.738 0.010 0.000 0.915 415 Q HN 0.369 nan 8.270 nan 0.000 0.440 416 S N -1.900 113.753 115.700 -0.079 0.000 2.593 416 S HA 0.398 4.868 4.470 0.000 0.000 0.236 416 S C 1.424 175.902 174.600 -0.205 0.000 0.991 416 S CA 0.212 58.347 58.200 -0.108 0.000 0.963 416 S CB 0.639 63.797 63.200 -0.071 0.000 0.865 416 S HN 0.217 nan 8.310 nan 0.000 0.488 417 A N 1.399 124.022 122.820 -0.330 0.000 2.225 417 A HA 0.415 4.735 4.320 0.000 0.000 0.215 417 A C 1.372 178.571 177.584 -0.642 0.000 1.164 417 A CA 0.511 52.185 52.037 -0.605 0.000 0.710 417 A CB -1.125 17.227 19.000 -1.080 0.000 0.780 417 A HN 0.698 nan 8.150 nan 0.000 0.473 418 G N -0.122 108.453 108.800 -0.375 0.000 2.441 418 G HA2 0.446 4.406 3.960 0.000 0.000 0.243 418 G HA3 0.446 4.406 3.960 0.000 0.000 0.243 418 G C -0.077 174.677 174.900 -0.243 0.000 1.281 418 G CA -0.416 44.544 45.100 -0.233 0.000 0.854 418 G HN 0.277 nan 8.290 nan 0.000 0.560 419 R N 0.943 121.305 120.500 -0.230 0.000 2.686 419 R HA 0.492 4.832 4.340 0.000 0.000 0.283 419 R C -0.994 175.316 176.300 0.016 0.000 0.978 419 R CA -0.742 55.239 56.100 -0.198 0.000 0.897 419 R CB 2.238 32.179 30.300 -0.599 0.000 1.192 419 R HN 0.476 nan 8.270 nan 0.000 0.457 420 I N 2.113 122.726 120.570 0.073 0.000 2.478 420 I HA 0.400 4.570 4.170 0.000 0.000 0.287 420 I C -0.679 175.516 176.117 0.129 0.000 1.042 420 I CA -1.033 60.339 61.300 0.120 0.000 1.067 420 I CB 2.435 40.478 38.000 0.071 0.000 1.233 420 I HN 0.095 nan 8.210 nan 0.000 0.431 421 V N 4.505 124.519 119.914 0.167 0.000 2.531 421 V HA 0.493 4.613 4.120 0.000 0.000 0.301 421 V C -0.013 176.078 176.094 -0.004 0.000 1.034 421 V CA -0.575 61.761 62.300 0.059 0.000 0.865 421 V CB 1.912 33.763 31.823 0.047 0.000 0.995 421 V HN 0.848 nan 8.190 nan 0.000 0.424 422 S N 3.597 119.215 115.700 -0.136 0.000 2.681 422 S HA 0.906 5.376 4.470 0.000 0.000 0.299 422 S C -1.028 173.374 174.600 -0.329 0.000 1.113 422 S CA -0.608 57.561 58.200 -0.052 0.000 1.013 422 S CB 1.728 64.931 63.200 0.005 0.000 1.076 422 S HN 0.371 nan 8.310 nan 0.000 0.534 423 F N 0.345 120.334 119.950 0.065 0.000 2.588 423 F HA 0.493 5.020 4.527 0.000 0.000 0.310 423 F C -0.218 175.605 175.800 0.038 0.000 1.082 423 F CA -0.818 57.219 58.000 0.063 0.000 0.929 423 F CB 1.928 40.946 39.000 0.031 0.000 1.254 423 F HN 0.768 nan 8.300 nan 0.000 0.455 424 D N 0.664 121.178 120.400 0.190 0.000 2.494 424 D HA 0.544 5.184 4.640 0.000 0.000 0.259 424 D C 0.716 177.091 176.300 0.124 0.000 1.109 424 D CA -0.629 53.440 54.000 0.114 0.000 1.040 424 D CB 0.905 41.732 40.800 0.045 0.000 1.175 424 D HN 0.519 nan 8.370 nan 0.000 0.584 425 A N -0.368 122.504 122.820 0.087 0.000 2.070 425 A HA 0.131 4.451 4.320 0.000 0.000 0.220 425 A C 1.939 179.569 177.584 0.076 0.000 1.159 425 A CA 1.716 53.804 52.037 0.084 0.000 0.656 425 A CB -1.121 17.917 19.000 0.062 0.000 0.800 425 A HN 0.671 nan 8.150 nan 0.000 0.453 426 A N -2.059 120.799 122.820 0.063 0.000 2.275 426 A HA 0.443 4.763 4.320 0.000 0.000 0.212 426 A C 1.641 179.268 177.584 0.072 0.000 1.201 426 A CA 1.078 53.147 52.037 0.053 0.000 0.843 426 A CB -0.706 18.312 19.000 0.030 0.000 0.873 426 A HN 1.792 nan 8.150 nan 0.000 0.492 427 G N -1.729 107.138 108.800 0.113 0.000 2.159 427 G HA2 -0.031 3.929 3.960 0.000 0.000 0.227 427 G HA3 -0.031 3.929 3.960 0.000 0.000 0.227 427 G C 0.658 175.702 174.900 0.239 0.000 0.986 427 G CA 0.068 45.272 45.100 0.173 0.000 0.651 427 G HN 1.372 nan 8.290 nan 0.000 0.523 428 G N 0.409 109.279 108.800 0.117 0.000 2.406 428 G HA2 0.499 4.459 3.960 0.000 0.000 0.251 428 G HA3 0.499 4.459 3.960 0.000 0.000 0.251 428 G C 0.482 175.368 174.900 -0.024 0.000 1.271 428 G CA 0.228 45.308 45.100 -0.033 0.000 0.859 428 G HN 0.976 nan 8.290 nan 0.000 0.540 429 W N 1.194 122.384 121.300 -0.183 0.000 2.882 429 W HA 0.683 5.343 4.660 -0.000 0.000 0.345 429 W C -1.206 175.115 176.519 -0.330 0.000 1.125 429 W CA -1.639 55.422 57.345 -0.473 0.000 1.167 429 W CB 1.516 30.573 29.460 -0.671 0.000 1.431 429 W HN 0.483 nan 8.180 nan 0.000 0.543 430 N N 0.915 119.534 118.700 -0.135 0.000 2.425 430 N HA 0.369 5.109 4.740 0.000 0.000 0.289 430 N C -1.777 173.754 175.510 0.034 0.000 1.074 430 N CA -0.492 52.498 53.050 -0.100 0.000 0.905 430 N CB 1.879 40.269 38.487 -0.161 0.000 1.586 430 N HN 0.455 nan 8.380 nan 0.000 0.490 431 I N 2.180 122.837 120.570 0.145 0.000 2.347 431 I HA 0.103 4.273 4.170 0.000 0.000 0.294 431 I C 0.538 176.674 176.117 0.032 0.000 1.090 431 I CA -0.348 61.030 61.300 0.131 0.000 1.314 431 I CB 0.350 38.468 38.000 0.197 0.000 1.423 431 I HN 0.580 nan 8.210 nan 0.000 0.503 432 E N 6.051 126.250 120.200 -0.001 0.000 2.452 432 E HA -0.062 4.288 4.350 0.000 0.000 0.261 432 E C 0.180 176.744 176.600 -0.061 0.000 0.987 432 E CA 0.863 57.229 56.400 -0.056 0.000 0.926 432 E CB 0.582 30.236 29.700 -0.076 0.000 0.934 432 E HN 0.556 nan 8.360 nan 0.000 0.452 433 E N 2.893 123.040 120.200 -0.089 0.000 2.572 433 E HA 0.072 4.422 4.350 0.000 0.000 0.220 433 E C 0.193 176.736 176.600 -0.095 0.000 0.945 433 E CA 0.024 56.382 56.400 -0.070 0.000 1.070 433 E CB 0.474 30.145 29.700 -0.048 0.000 1.090 433 E HN 0.571 nan 8.360 nan 0.000 0.506 434 E N 0.153 120.244 120.200 -0.181 0.000 2.465 434 E HA 0.109 4.459 4.350 0.000 0.000 0.191 434 E C 0.993 177.384 176.600 -0.350 0.000 1.053 434 E CA 0.346 56.604 56.400 -0.236 0.000 0.869 434 E CB 0.778 30.295 29.700 -0.305 0.000 0.977 434 E HN 0.346 nan 8.360 nan 0.000 0.483 435 G N 0.995 109.623 108.800 -0.287 0.000 2.279 435 G HA2 -0.268 3.692 3.960 0.000 0.000 0.223 435 G HA3 -0.268 3.692 3.960 0.000 0.000 0.223 435 G C -0.135 174.591 174.900 -0.290 0.000 1.015 435 G CA 0.252 45.189 45.100 -0.271 0.000 0.621 435 G HN 0.314 nan 8.290 nan 0.000 0.506 436 Y N -1.518 118.598 120.300 -0.306 0.000 2.670 436 Y HA 0.883 5.432 4.550 -0.000 0.000 0.334 436 Y C -0.697 175.146 175.900 -0.096 0.000 1.185 436 Y CA -1.165 56.822 58.100 -0.190 0.000 1.053 436 Y CB 1.032 39.331 38.460 -0.268 0.000 1.298 436 Y HN 0.459 nan 8.280 nan 0.000 0.459 437 Q N 1.308 121.193 119.800 0.141 0.000 2.630 437 Q HA 0.884 5.224 4.340 0.000 0.000 0.295 437 Q C -2.054 174.035 176.000 0.149 0.000 0.944 437 Q CA -0.159 55.700 55.803 0.094 0.000 0.766 437 Q CB 2.534 31.288 28.738 0.026 0.000 1.471 437 Q HN 1.421 nan 8.270 nan 0.000 0.416 438 A N 0.422 123.313 122.820 0.118 0.000 2.604 438 A HA 0.830 5.150 4.320 0.000 0.000 0.295 438 A C -1.432 176.206 177.584 0.089 0.000 1.067 438 A CA 0.007 52.111 52.037 0.111 0.000 0.683 438 A CB 1.173 20.240 19.000 0.112 0.000 1.281 438 A HN 1.257 nan 8.150 nan 0.000 0.407 439 V N -1.399 118.570 119.914 0.092 0.000 2.962 439 V HA 1.040 5.160 4.120 0.000 0.000 0.313 439 V C 0.281 176.421 176.094 0.076 0.000 1.099 439 V CA -0.062 62.288 62.300 0.083 0.000 0.971 439 V CB 0.922 32.805 31.823 0.101 0.000 1.028 439 V HN 2.915 nan 8.190 nan 0.000 0.430 440 G N 1.985 110.823 108.800 0.063 0.000 2.479 440 G HA2 0.145 4.105 3.960 0.000 0.000 0.686 440 G HA3 0.145 4.105 3.960 0.000 0.000 0.686 440 G C 0.439 175.370 174.900 0.052 0.000 1.295 440 G CA 0.306 45.442 45.100 0.059 0.000 0.922 440 G HN 2.224 nan 8.290 nan 0.000 0.582 441 S N -1.217 114.517 115.700 0.057 0.000 2.469 441 S HA 0.150 4.620 4.470 0.000 0.000 0.238 441 S C 2.043 176.707 174.600 0.106 0.000 0.998 441 S CA 1.929 60.167 58.200 0.064 0.000 0.957 441 S CB 0.077 63.318 63.200 0.068 0.000 0.764 441 S HN 2.118 nan 8.310 nan 0.000 0.514 442 G N 1.124 110.002 108.800 0.130 0.000 3.337 442 G HA2 0.236 4.196 3.960 0.000 0.000 0.246 442 G HA3 0.236 4.196 3.960 0.000 0.000 0.246 442 G C 1.244 176.238 174.900 0.157 0.000 1.131 442 G CA 0.307 45.550 45.100 0.238 0.000 0.773 442 G HN 0.629 nan 8.290 nan 0.000 0.544 443 S N 0.457 116.194 115.700 0.062 0.000 2.399 443 S HA -0.076 4.394 4.470 0.000 0.000 0.231 443 S C 2.151 176.742 174.600 -0.014 0.000 1.022 443 S CA 0.657 58.881 58.200 0.041 0.000 0.983 443 S CB -0.203 63.019 63.200 0.036 0.000 0.803 443 S HN 0.077 nan 8.310 nan 0.000 0.480 444 L N 0.564 121.695 121.223 -0.153 0.000 2.056 444 L HA 0.198 4.538 4.340 0.000 0.000 0.207 444 L C 2.263 179.012 176.870 -0.202 0.000 1.078 444 L CA 1.251 55.950 54.840 -0.236 0.000 0.749 444 L CB -1.550 40.266 42.059 -0.405 0.000 0.901 444 L HN 0.264 nan 8.230 nan 0.000 0.433 445 F N -0.359 119.608 119.950 0.028 0.000 2.146 445 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 445 F C 2.482 178.295 175.800 0.023 0.000 1.096 445 F CA 1.000 59.013 58.000 0.022 0.000 1.275 445 F CB -1.349 37.658 39.000 0.013 0.000 1.008 445 F HN 0.062 nan 8.300 nan 0.000 0.480 446 A N 0.008 122.944 122.820 0.192 0.000 1.902 446 A HA -0.184 4.136 4.320 0.000 0.000 0.217 446 A C 2.253 179.872 177.584 0.058 0.000 1.181 446 A CA 1.579 53.687 52.037 0.118 0.000 0.623 446 A CB -0.621 18.445 19.000 0.110 0.000 0.818 446 A HN 0.317 nan 8.150 nan 0.000 0.443 447 K N -0.206 120.238 120.400 0.074 0.000 2.097 447 K HA -0.045 4.275 4.320 0.000 0.000 0.205 447 K C 2.254 178.885 176.600 0.053 0.000 1.050 447 K CA 1.379 57.727 56.287 0.102 0.000 0.938 447 K CB -0.129 32.475 32.500 0.175 0.000 0.718 447 K HN 0.420 nan 8.250 nan 0.000 0.442 448 S N 0.346 116.080 115.700 0.056 0.000 2.406 448 S HA -0.108 4.362 4.470 0.000 0.000 0.228 448 S C 1.958 176.578 174.600 0.033 0.000 1.020 448 S CA 1.137 59.370 58.200 0.057 0.000 0.965 448 S CB -0.049 63.195 63.200 0.074 0.000 0.798 448 S HN 0.309 nan 8.310 nan 0.000 0.488 449 S N 1.544 117.262 115.700 0.031 0.000 2.345 449 S HA 0.015 4.485 4.470 0.000 0.000 0.219 449 S C 1.922 176.480 174.600 -0.069 0.000 1.031 449 S CA 0.961 59.170 58.200 0.015 0.000 0.984 449 S CB -0.330 62.900 63.200 0.050 0.000 0.874 449 S HN 0.433 nan 8.310 nan 0.000 0.451 450 M N 1.068 120.552 119.600 -0.193 0.000 2.213 450 M HA -0.093 4.387 4.480 0.000 0.000 0.263 450 M C 2.321 178.339 176.300 -0.470 0.000 1.062 450 M CA 1.420 56.463 55.300 -0.429 0.000 1.105 450 M CB -0.355 31.730 32.600 -0.857 0.000 1.385 450 M HN 0.345 nan 8.290 nan 0.000 0.417 451 K N 0.560 120.775 120.400 -0.307 0.000 2.103 451 K HA -0.170 4.150 4.320 0.000 0.000 0.207 451 K C 1.754 178.378 176.600 0.040 0.000 1.048 451 K CA 1.184 57.460 56.287 -0.018 0.000 0.930 451 K CB 0.186 32.748 32.500 0.104 0.000 0.716 451 K HN 0.129 nan 8.250 nan 0.000 0.444 452 K N 0.230 120.637 120.400 0.012 0.000 2.314 452 K HA 0.047 4.367 4.320 0.000 0.000 0.198 452 K C 1.826 178.447 176.600 0.035 0.000 1.045 452 K CA 0.585 56.893 56.287 0.035 0.000 0.988 452 K CB 0.329 32.847 32.500 0.030 0.000 0.783 452 K HN 0.252 nan 8.250 nan 0.000 0.484 453 L N -0.872 120.363 121.223 0.020 0.000 2.590 453 L HA 0.081 4.421 4.340 0.000 0.000 0.227 453 L C 1.966 178.878 176.870 0.069 0.000 1.099 453 L CA -0.010 54.848 54.840 0.029 0.000 0.872 453 L CB -0.246 41.820 42.059 0.012 0.000 1.088 453 L HN -0.039 nan 8.230 nan 0.000 0.479 454 Y N 1.956 122.218 120.300 -0.063 0.000 2.241 454 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 454 Y C 2.825 178.749 175.900 0.040 0.000 1.166 454 Y CA 1.371 59.466 58.100 -0.009 0.000 1.203 454 Y CB -0.281 38.205 38.460 0.043 0.000 0.977 454 Y HN 0.286 nan 8.280 nan 0.000 0.529 455 S N -0.815 114.877 115.700 -0.014 0.000 2.500 455 S HA -0.214 4.256 4.470 0.000 0.000 0.239 455 S C 1.527 176.060 174.600 -0.112 0.000 0.989 455 S CA 1.244 59.390 58.200 -0.090 0.000 0.951 455 S CB -0.488 62.709 63.200 -0.005 0.000 0.759 455 S HN 0.681 nan 8.310 nan 0.000 0.523 456 Q N 0.570 120.319 119.800 -0.085 0.000 2.425 456 Q HA 0.219 4.559 4.340 0.000 0.000 0.204 456 Q C -0.274 175.672 176.000 -0.091 0.000 0.933 456 Q CA 0.076 55.838 55.803 -0.068 0.000 0.939 456 Q CB 0.158 28.875 28.738 -0.036 0.000 1.044 456 Q HN 0.407 nan 8.270 nan 0.000 0.513 457 V N 2.066 121.884 119.914 -0.159 0.000 2.439 457 V HA 0.004 4.124 4.120 0.000 0.000 0.271 457 V C 1.095 177.126 176.094 -0.106 0.000 1.040 457 V CA 0.964 63.188 62.300 -0.126 0.000 1.002 457 V CB 0.877 32.616 31.823 -0.141 0.000 1.000 457 V HN 0.382 nan 8.190 nan 0.000 0.477 458 T N -0.521 114.006 114.554 -0.046 0.000 2.986 458 T HA 0.301 4.651 4.350 0.000 0.000 0.264 458 T C 0.016 174.735 174.700 0.032 0.000 0.964 458 T CA 0.306 62.397 62.100 -0.015 0.000 0.895 458 T CB 0.288 69.142 68.868 -0.025 0.000 1.163 458 T HN 0.723 nan 8.240 nan 0.000 0.517 459 D N -1.095 119.305 120.400 0.001 0.000 2.792 459 D HA 0.438 5.078 4.640 0.000 0.000 0.335 459 D C 1.297 177.350 176.300 -0.412 0.000 1.353 459 D CA -0.260 53.720 54.000 -0.033 0.000 0.839 459 D CB 0.251 41.021 40.800 -0.049 0.000 1.396 459 D HN -0.045 nan 8.370 nan 0.000 0.479 460 G N -0.614 107.717 108.800 -0.781 0.000 2.442 460 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 460 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 460 G C 1.022 175.619 174.900 -0.505 0.000 1.141 460 G CA 1.439 45.843 45.100 -1.159 0.000 0.763 460 G HN 0.610 nan 8.290 nan 0.000 0.554 461 D N 0.271 120.500 120.400 -0.286 0.000 2.123 461 D HA -0.099 4.541 4.640 0.000 0.000 0.200 461 D C 2.838 179.055 176.300 -0.138 0.000 0.976 461 D CA 1.505 55.400 54.000 -0.175 0.000 0.831 461 D CB -0.003 40.727 40.800 -0.117 0.000 0.974 461 D HN 0.370 nan 8.370 nan 0.000 0.469 462 S N -1.043 114.580 115.700 -0.128 0.000 2.428 462 S HA -0.009 4.461 4.470 0.000 0.000 0.230 462 S C 2.220 176.784 174.600 -0.060 0.000 1.014 462 S CA 0.847 58.999 58.200 -0.081 0.000 0.957 462 S CB -0.626 62.535 63.200 -0.065 0.000 0.784 462 S HN 0.276 nan 8.310 nan 0.000 0.499 463 G N 1.841 110.584 108.800 -0.095 0.000 2.408 463 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 463 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 463 G C 1.345 176.249 174.900 0.006 0.000 1.150 463 G CA 0.857 45.955 45.100 -0.003 0.000 0.776 463 G HN 0.473 nan 8.290 nan 0.000 0.542 464 L N 0.531 121.717 121.223 -0.062 0.000 2.093 464 L HA 0.160 4.500 4.340 0.000 0.000 0.208 464 L C 2.645 179.509 176.870 -0.010 0.000 1.085 464 L CA 1.899 56.723 54.840 -0.026 0.000 0.755 464 L CB -0.478 41.545 42.059 -0.060 0.000 0.904 464 L HN 0.219 nan 8.230 nan 0.000 0.435 465 R N -0.943 119.539 120.500 -0.029 0.000 2.066 465 R HA -0.112 4.228 4.340 0.000 0.000 0.232 465 R C 2.059 178.359 176.300 0.001 0.000 1.131 465 R CA 1.870 57.956 56.100 -0.023 0.000 0.955 465 R CB -0.350 29.927 30.300 -0.039 0.000 0.851 465 R HN 0.339 nan 8.270 nan 0.000 0.432 466 V N 1.309 121.232 119.914 0.014 0.000 2.407 466 V HA -0.225 3.895 4.120 0.000 0.000 0.248 466 V C 2.496 178.620 176.094 0.049 0.000 1.055 466 V CA 1.856 64.177 62.300 0.034 0.000 1.049 466 V CB -0.651 31.207 31.823 0.059 0.000 0.662 466 V HN 0.543 nan 8.190 nan 0.000 0.455 467 A N -0.279 122.579 122.820 0.063 0.000 1.898 467 A HA -0.141 4.179 4.320 0.000 0.000 0.216 467 A C 2.373 180.003 177.584 0.077 0.000 1.181 467 A CA 1.971 54.055 52.037 0.077 0.000 0.620 467 A CB -0.587 18.467 19.000 0.090 0.000 0.819 467 A HN 0.344 nan 8.150 nan 0.000 0.442 468 V N -0.097 119.857 119.914 0.066 0.000 2.427 468 V HA -0.241 3.879 4.120 0.000 0.000 0.248 468 V C 2.481 178.641 176.094 0.110 0.000 1.051 468 V CA 2.252 64.602 62.300 0.084 0.000 1.048 468 V CB -0.659 31.197 31.823 0.056 0.000 0.666 468 V HN 0.773 nan 8.190 nan 0.000 0.456 469 E N 0.235 120.479 120.200 0.073 0.000 2.106 469 E HA -0.179 4.171 4.350 0.000 0.000 0.192 469 E C 2.226 178.907 176.600 0.134 0.000 0.984 469 E CA 1.178 57.630 56.400 0.086 0.000 0.806 469 E CB -0.212 29.504 29.700 0.026 0.000 0.750 469 E HN 0.567 nan 8.360 nan 0.000 0.458 470 A N 0.888 123.764 122.820 0.093 0.000 1.902 470 A HA -0.141 4.179 4.320 0.000 0.000 0.217 470 A C 2.159 179.811 177.584 0.114 0.000 1.181 470 A CA 1.021 53.109 52.037 0.086 0.000 0.623 470 A CB -0.606 18.421 19.000 0.045 0.000 0.818 470 A HN 0.308 nan 8.150 nan 0.000 0.443 471 L N -2.245 119.050 121.223 0.120 0.000 2.083 471 L HA -0.188 4.152 4.340 0.000 0.000 0.209 471 L C 2.568 179.506 176.870 0.113 0.000 1.083 471 L CA 1.662 56.569 54.840 0.112 0.000 0.752 471 L CB -0.585 41.540 42.059 0.110 0.000 0.899 471 L HN 0.598 nan 8.230 nan 0.000 0.433 472 Y N 1.008 121.331 120.300 0.039 0.000 2.181 472 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 472 Y C 2.374 178.280 175.900 0.010 0.000 1.146 472 Y CA 1.742 59.858 58.100 0.026 0.000 1.164 472 Y CB -0.072 38.405 38.460 0.028 0.000 0.982 472 Y HN 0.203 nan 8.280 nan 0.000 0.515 473 D N -0.154 120.340 120.400 0.156 0.000 2.178 473 D HA -0.136 4.504 4.640 0.000 0.000 0.202 473 D C 2.208 178.494 176.300 -0.022 0.000 0.974 473 D CA 1.206 55.245 54.000 0.066 0.000 0.841 473 D CB -0.309 40.562 40.800 0.119 0.000 0.953 473 D HN 0.494 nan 8.370 nan 0.000 0.478 474 A N 1.228 124.071 122.820 0.039 0.000 1.873 474 A HA -0.038 4.282 4.320 0.000 0.000 0.215 474 A C 2.334 179.878 177.584 -0.066 0.000 1.186 474 A CA 2.005 54.086 52.037 0.072 0.000 0.616 474 A CB -0.602 18.473 19.000 0.125 0.000 0.823 474 A HN 0.227 nan 8.150 nan 0.000 0.442 475 A N -0.415 122.333 122.820 -0.120 0.000 1.969 475 A HA -0.159 4.162 4.320 0.000 0.000 0.218 475 A C 1.817 179.240 177.584 -0.267 0.000 1.169 475 A CA 2.007 53.935 52.037 -0.183 0.000 0.635 475 A CB -0.581 18.291 19.000 -0.212 0.000 0.810 475 A HN 0.474 nan 8.150 nan 0.000 0.445 476 D N -0.365 119.830 120.400 -0.342 0.000 2.178 476 D HA -0.103 4.537 4.640 0.000 0.000 0.201 476 D C 0.937 177.048 176.300 -0.314 0.000 0.980 476 D CA 1.319 55.124 54.000 -0.326 0.000 0.842 476 D CB -0.011 40.616 40.800 -0.289 0.000 0.948 476 D HN 0.405 nan 8.370 nan 0.000 0.472 477 D N -0.980 119.152 120.400 -0.447 0.000 2.454 477 D HA 0.029 4.669 4.640 0.000 0.000 0.214 477 D C -0.361 175.587 176.300 -0.586 0.000 1.088 477 D CA 0.067 53.641 54.000 -0.711 0.000 0.855 477 D CB 0.526 40.442 40.800 -1.474 0.000 1.025 477 D HN 0.157 nan 8.370 nan 0.000 0.502 478 D N 0.149 120.359 120.400 -0.317 0.000 2.453 478 D HA 0.067 4.707 4.640 0.000 0.000 0.238 478 D C 1.234 177.502 176.300 -0.054 0.000 1.088 478 D CA -0.364 53.599 54.000 -0.062 0.000 0.854 478 D CB 1.335 42.211 40.800 0.127 0.000 1.076 478 D HN -0.189 nan 8.370 nan 0.000 0.533 479 S N 2.556 118.230 115.700 -0.043 0.000 2.469 479 S HA -0.144 4.326 4.470 0.000 0.000 0.238 479 S C 1.753 176.340 174.600 -0.022 0.000 0.998 479 S CA 0.726 58.901 58.200 -0.042 0.000 0.957 479 S CB -0.133 63.048 63.200 -0.032 0.000 0.764 479 S HN 0.433 nan 8.310 nan 0.000 0.514 480 A N 0.595 123.416 122.820 0.002 0.000 2.208 480 A HA 0.325 4.645 4.320 0.000 0.000 0.209 480 A C 0.949 178.539 177.584 0.009 0.000 1.161 480 A CA 0.314 52.357 52.037 0.009 0.000 0.782 480 A CB -0.253 18.762 19.000 0.026 0.000 0.816 480 A HN 0.453 nan 8.150 nan 0.000 0.477 481 T N 0.452 115.007 114.554 0.001 0.000 2.794 481 T HA 0.518 4.868 4.350 0.000 0.000 0.280 481 T C 0.344 175.025 174.700 -0.031 0.000 0.987 481 T CA -0.007 62.093 62.100 0.000 0.000 0.993 481 T CB 1.525 70.404 68.868 0.018 0.000 0.939 481 T HN 0.312 nan 8.240 nan 0.000 0.449 482 G N 1.677 110.461 108.800 -0.027 0.000 2.370 482 G HA2 0.532 4.492 3.960 0.000 0.000 0.272 482 G HA3 0.532 4.492 3.960 0.000 0.000 0.272 482 G C 0.467 175.333 174.900 -0.056 0.000 1.208 482 G CA -0.558 44.515 45.100 -0.046 0.000 0.856 482 G HN 0.857 nan 8.290 nan 0.000 0.500 483 G N 1.696 110.442 108.800 -0.090 0.000 2.557 483 G HA2 0.569 4.529 3.960 0.000 0.000 0.292 483 G HA3 0.569 4.529 3.960 0.000 0.000 0.292 483 G C -2.458 172.415 174.900 -0.046 0.000 1.237 483 G CA -1.115 43.929 45.100 -0.093 0.000 0.978 483 G HN 0.521 nan 8.290 nan 0.000 0.498 484 P HA 0.124 nan 4.420 nan 0.000 0.267 484 P C -0.849 176.343 177.300 -0.181 0.000 1.205 484 P CA 0.074 63.154 63.100 -0.034 0.000 0.765 484 P CB 0.800 32.647 31.700 0.245 0.000 0.828 485 D N 3.526 123.681 120.400 -0.409 0.000 2.473 485 D HA 0.094 4.734 4.640 0.000 0.000 0.226 485 D C 0.669 176.758 176.300 -0.353 0.000 1.089 485 D CA -0.350 53.475 54.000 -0.292 0.000 0.883 485 D CB 0.486 41.145 40.800 -0.236 0.000 1.029 485 D HN -0.025 nan 8.370 nan 0.000 0.517 486 L N 3.681 124.803 121.223 -0.168 0.000 2.201 486 L HA -0.085 4.255 4.340 0.000 0.000 0.212 486 L C 2.369 179.218 176.870 -0.036 0.000 1.105 486 L CA 0.841 55.650 54.840 -0.051 0.000 0.775 486 L CB -0.532 41.555 42.059 0.046 0.000 0.913 486 L HN 0.343 nan 8.230 nan 0.000 0.440 487 V N -0.600 119.283 119.914 -0.052 0.000 2.307 487 V HA -0.230 3.890 4.120 0.000 0.000 0.245 487 V C 2.418 178.488 176.094 -0.041 0.000 1.045 487 V CA 1.614 63.894 62.300 -0.033 0.000 1.024 487 V CB -0.444 31.359 31.823 -0.032 0.000 0.651 487 V HN 0.400 nan 8.190 nan 0.000 0.449 488 R N -0.093 120.361 120.500 -0.077 0.000 2.297 488 R HA 0.235 4.575 4.340 0.000 0.000 0.197 488 R C 1.409 177.663 176.300 -0.076 0.000 0.943 488 R CA 0.628 56.686 56.100 -0.069 0.000 1.038 488 R CB 0.105 30.357 30.300 -0.079 0.000 0.957 488 R HN 0.582 nan 8.270 nan 0.000 0.484 489 G N 2.078 110.804 108.800 -0.124 0.000 2.272 489 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 489 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 489 G C -0.117 174.667 174.900 -0.192 0.000 1.067 489 G CA -0.055 45.008 45.100 -0.062 0.000 0.902 489 G HN 0.243 nan 8.290 nan 0.000 0.500 490 I N -0.467 119.782 120.570 -0.535 0.000 2.406 490 I HA 0.696 4.866 4.170 0.000 0.000 0.290 490 I C -0.038 175.676 176.117 -0.672 0.000 0.999 490 I CA -0.987 60.095 61.300 -0.364 0.000 1.124 490 I CB 1.240 39.122 38.000 -0.196 0.000 1.289 490 I HN 0.014 nan 8.210 nan 0.000 0.441 491 F N 5.270 125.226 119.950 0.011 0.000 2.631 491 F HA 0.601 5.128 4.527 0.000 0.000 0.328 491 F C -2.288 173.521 175.800 0.014 0.000 1.067 491 F CA -2.488 55.523 58.000 0.019 0.000 0.969 491 F CB 0.812 39.823 39.000 0.019 0.000 1.332 491 F HN 0.171 nan 8.300 nan 0.000 0.490 492 P HA 0.101 nan 4.420 nan 0.000 0.268 492 P C -0.512 176.854 177.300 0.109 0.000 1.208 492 P CA -0.051 63.124 63.100 0.125 0.000 0.777 492 P CB 0.411 32.188 31.700 0.128 0.000 0.875 493 T N -0.885 113.705 114.554 0.061 0.000 2.944 493 T HA 0.818 5.168 4.350 0.000 0.000 0.284 493 T C -0.532 174.190 174.700 0.037 0.000 1.010 493 T CA -0.768 61.355 62.100 0.037 0.000 1.025 493 T CB 1.460 70.326 68.868 -0.004 0.000 1.079 493 T HN 0.458 nan 8.240 nan 0.000 0.516 494 A N 0.739 123.577 122.820 0.031 0.000 2.604 494 A HA 0.698 5.018 4.320 0.000 0.000 0.295 494 A C -1.304 176.304 177.584 0.039 0.000 1.067 494 A CA -0.803 51.259 52.037 0.042 0.000 0.683 494 A CB 1.707 20.734 19.000 0.045 0.000 1.281 494 A HN 0.899 nan 8.150 nan 0.000 0.407 495 V N 2.263 122.214 119.914 0.060 0.000 2.588 495 V HA 0.520 4.640 4.120 0.000 0.000 0.304 495 V C -0.560 175.589 176.094 0.092 0.000 1.042 495 V CA -0.293 62.047 62.300 0.066 0.000 0.877 495 V CB 1.682 33.551 31.823 0.077 0.000 0.996 495 V HN 0.743 nan 8.190 nan 0.000 0.425 496 I N 5.429 126.049 120.570 0.084 0.000 2.441 496 I HA 0.565 4.735 4.170 0.000 0.000 0.295 496 I C -0.812 175.375 176.117 0.117 0.000 0.994 496 I CA -0.561 60.816 61.300 0.130 0.000 1.144 496 I CB 1.932 39.996 38.000 0.106 0.000 1.314 496 I HN 0.420 nan 8.210 nan 0.000 0.445 497 I N 5.108 125.773 120.570 0.158 0.000 2.498 497 I HA 0.403 4.573 4.170 0.000 0.000 0.290 497 I C -1.144 175.011 176.117 0.064 0.000 1.032 497 I CA -0.542 60.819 61.300 0.101 0.000 1.073 497 I CB 1.904 39.994 38.000 0.151 0.000 1.251 497 I HN 0.569 nan 8.210 nan 0.000 0.426 498 D N 4.504 124.839 120.400 -0.109 0.000 2.958 498 D HA 0.425 5.065 4.640 0.000 0.000 0.306 498 D C 0.779 176.556 176.300 -0.870 0.000 1.226 498 D CA -0.475 53.282 54.000 -0.404 0.000 1.032 498 D CB 0.763 41.492 40.800 -0.119 0.000 1.400 498 D HN 0.373 nan 8.370 nan 0.000 0.587 499 A N -0.588 121.656 122.820 -0.960 0.000 2.024 499 A HA -0.145 4.175 4.320 0.000 0.000 0.220 499 A C 1.160 178.671 177.584 -0.121 0.000 1.164 499 A CA 1.723 53.380 52.037 -0.634 0.000 0.643 499 A CB -0.762 18.095 19.000 -0.239 0.000 0.806 499 A HN 0.506 nan 8.150 nan 0.000 0.451 500 D N -0.805 119.525 120.400 -0.116 0.000 2.328 500 D HA 0.361 5.001 4.640 0.000 0.000 0.226 500 D C 1.067 177.290 176.300 -0.129 0.000 1.066 500 D CA 1.242 55.211 54.000 -0.051 0.000 0.861 500 D CB 0.106 40.875 40.800 -0.051 0.000 0.912 500 D HN 0.626 nan 8.370 nan 0.000 0.521 501 G N 0.415 109.085 108.800 -0.216 0.000 2.592 501 G HA2 0.112 4.072 3.960 0.000 0.000 0.684 501 G HA3 0.112 4.072 3.960 0.000 0.000 0.684 501 G C -0.622 174.125 174.900 -0.256 0.000 1.291 501 G CA -0.527 44.256 45.100 -0.529 0.000 0.891 501 G HN 0.335 nan 8.290 nan 0.000 0.544 502 A N -0.688 121.987 122.820 -0.243 0.000 2.366 502 A HA 0.867 5.187 4.320 0.000 0.000 0.272 502 A C 0.632 178.181 177.584 -0.058 0.000 1.135 502 A CA 0.434 52.422 52.037 -0.083 0.000 0.804 502 A CB 0.579 19.558 19.000 -0.036 0.000 1.064 502 A HN 2.395 nan 8.150 nan 0.000 0.499 503 V N 0.201 120.104 119.914 -0.018 0.000 2.841 503 V HA 0.505 4.625 4.120 0.000 0.000 0.310 503 V C -0.828 175.270 176.094 0.006 0.000 1.090 503 V CA -1.198 61.094 62.300 -0.013 0.000 0.930 503 V CB 1.911 33.722 31.823 -0.020 0.000 1.014 503 V HN 0.744 nan 8.190 nan 0.000 0.425 504 D N 2.354 122.757 120.400 0.005 0.000 2.424 504 D HA 0.298 4.938 4.640 0.000 0.000 0.244 504 D C 0.032 176.335 176.300 0.004 0.000 1.134 504 D CA 0.264 54.269 54.000 0.008 0.000 0.881 504 D CB 2.059 42.861 40.800 0.004 0.000 1.191 504 D HN 0.534 nan 8.370 nan 0.000 0.445 505 V N 5.247 125.165 119.914 0.006 0.000 2.530 505 V HA 0.140 4.260 4.120 0.000 0.000 0.282 505 V C -1.642 174.446 176.094 -0.009 0.000 1.048 505 V CA -1.247 61.051 62.300 -0.003 0.000 0.997 505 V CB 0.947 32.769 31.823 -0.002 0.000 0.987 505 V HN 0.457 nan 8.190 nan 0.000 0.477 506 P HA 0.045 nan 4.420 nan 0.000 0.268 506 P C 0.717 178.000 177.300 -0.029 0.000 1.204 506 P CA 0.020 63.109 63.100 -0.019 0.000 0.768 506 P CB 0.958 32.642 31.700 -0.025 0.000 0.842 507 E N 2.403 122.595 120.200 -0.014 0.000 2.130 507 E HA -0.236 4.114 4.350 0.000 0.000 0.196 507 E C 1.680 178.222 176.600 -0.096 0.000 0.998 507 E CA 2.055 58.446 56.400 -0.015 0.000 0.806 507 E CB -0.062 29.662 29.700 0.039 0.000 0.738 507 E HN 0.570 nan 8.360 nan 0.000 0.459 508 S N 0.330 115.979 115.700 -0.085 0.000 2.382 508 S HA -0.199 4.271 4.470 0.000 0.000 0.228 508 S C 1.995 176.502 174.600 -0.155 0.000 1.027 508 S CA 1.167 59.292 58.200 -0.124 0.000 0.991 508 S CB -0.303 62.852 63.200 -0.075 0.000 0.823 508 S HN 0.116 nan 8.310 nan 0.000 0.469 509 R N 1.678 122.108 120.500 -0.116 0.000 2.075 509 R HA 0.205 4.545 4.340 0.000 0.000 0.232 509 R C 2.026 178.236 176.300 -0.149 0.000 1.126 509 R CA 1.608 57.641 56.100 -0.112 0.000 0.963 509 R CB -1.243 29.011 30.300 -0.077 0.000 0.858 509 R HN 0.599 nan 8.270 nan 0.000 0.435 510 I N 0.383 120.859 120.570 -0.156 0.000 2.252 510 I HA -0.204 3.966 4.170 0.000 0.000 0.245 510 I C 2.298 178.192 176.117 -0.371 0.000 1.102 510 I CA 1.351 62.550 61.300 -0.168 0.000 1.385 510 I CB -0.410 37.547 38.000 -0.071 0.000 1.064 510 I HN 0.244 nan 8.210 nan 0.000 0.414 511 A N 0.545 122.961 122.820 -0.674 0.000 1.908 511 A HA -0.252 4.068 4.320 0.000 0.000 0.218 511 A C 2.205 179.438 177.584 -0.585 0.000 1.181 511 A CA 1.901 53.175 52.037 -1.271 0.000 0.627 511 A CB -0.628 17.640 19.000 -1.220 0.000 0.818 511 A HN 0.476 nan 8.150 nan 0.000 0.445 512 E N -0.135 119.865 120.200 -0.334 0.000 2.051 512 E HA -0.159 4.191 4.350 0.000 0.000 0.192 512 E C 1.985 178.495 176.600 -0.150 0.000 0.991 512 E CA 1.257 57.544 56.400 -0.189 0.000 0.799 512 E CB -0.349 29.270 29.700 -0.137 0.000 0.748 512 E HN 0.628 nan 8.360 nan 0.000 0.449 513 L N 0.741 121.877 121.223 -0.146 0.000 2.046 513 L HA -0.210 4.130 4.340 0.000 0.000 0.208 513 L C 2.632 179.449 176.870 -0.088 0.000 1.077 513 L CA 1.088 55.867 54.840 -0.101 0.000 0.747 513 L CB -0.542 41.469 42.059 -0.079 0.000 0.896 513 L HN 0.159 nan 8.230 nan 0.000 0.432 514 A N 0.213 122.984 122.820 -0.081 0.000 1.858 514 A HA -0.221 4.099 4.320 0.000 0.000 0.216 514 A C 2.380 179.964 177.584 0.001 0.000 1.190 514 A CA 1.661 53.709 52.037 0.018 0.000 0.617 514 A CB -0.526 18.603 19.000 0.215 0.000 0.827 514 A HN 0.310 nan 8.150 nan 0.000 0.443 515 R N -0.552 119.942 120.500 -0.010 0.000 2.105 515 R HA -0.102 4.238 4.340 0.000 0.000 0.239 515 R C 2.446 178.719 176.300 -0.046 0.000 1.135 515 R CA 1.239 57.341 56.100 0.003 0.000 0.967 515 R CB -0.473 29.824 30.300 -0.006 0.000 0.861 515 R HN 0.531 nan 8.270 nan 0.000 0.442 516 A N 1.052 123.830 122.820 -0.070 0.000 1.902 516 A HA -0.139 4.181 4.320 0.000 0.000 0.217 516 A C 2.133 179.651 177.584 -0.109 0.000 1.181 516 A CA 1.208 53.199 52.037 -0.077 0.000 0.623 516 A CB -0.428 18.528 19.000 -0.074 0.000 0.818 516 A HN 0.179 nan 8.150 nan 0.000 0.443 517 I N -0.275 120.203 120.570 -0.153 0.000 2.179 517 I HA -0.270 3.900 4.170 0.000 0.000 0.242 517 I C 2.307 178.231 176.117 -0.322 0.000 1.088 517 I CA 1.346 62.492 61.300 -0.257 0.000 1.357 517 I CB -0.305 37.474 38.000 -0.368 0.000 1.051 517 I HN 0.311 nan 8.210 nan 0.000 0.409 518 I N 0.439 120.837 120.570 -0.285 0.000 2.163 518 I HA -0.309 3.861 4.170 0.000 0.000 0.243 518 I C 2.481 178.546 176.117 -0.086 0.000 1.085 518 I CA 1.631 62.822 61.300 -0.182 0.000 1.347 518 I CB -0.436 37.551 38.000 -0.022 0.000 1.044 518 I HN 0.247 nan 8.210 nan 0.000 0.408 519 E N 0.172 120.334 120.200 -0.063 0.000 2.077 519 E HA -0.240 4.110 4.350 0.000 0.000 0.193 519 E C 2.276 178.848 176.600 -0.047 0.000 0.989 519 E CA 1.601 57.977 56.400 -0.039 0.000 0.800 519 E CB -0.135 29.546 29.700 -0.032 0.000 0.746 519 E HN 0.382 nan 8.360 nan 0.000 0.452 520 S N 0.697 116.354 115.700 -0.070 0.000 2.370 520 S HA -0.182 4.288 4.470 0.000 0.000 0.226 520 S C 1.863 176.432 174.600 -0.051 0.000 1.033 520 S CA 1.073 59.236 58.200 -0.062 0.000 1.011 520 S CB -0.086 63.066 63.200 -0.078 0.000 0.852 520 S HN 0.162 nan 8.310 nan 0.000 0.457 521 R N 1.072 121.531 120.500 -0.068 0.000 2.236 521 R HA 0.204 4.544 4.340 0.000 0.000 0.208 521 R C 1.147 177.446 176.300 -0.002 0.000 1.036 521 R CA 0.248 56.331 56.100 -0.029 0.000 1.001 521 R CB -0.486 29.802 30.300 -0.020 0.000 0.896 521 R HN 0.347 nan 8.270 nan 0.000 0.464 522 S N 0.000 115.696 115.700 -0.007 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.006 0.000 1.107 522 S CB 0.000 63.203 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517