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_C 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 0.000 174.735 174.700 0.059 0.000 1.109 301 T CA 0.000 62.128 62.100 0.046 0.000 1.349 301 T CB 0.000 68.898 68.868 0.050 0.000 0.612 302 T N 3.185 117.776 114.554 0.062 0.000 3.293 302 T HA 0.513 4.863 4.350 0.001 0.000 0.320 302 T C -0.915 173.830 174.700 0.075 0.000 0.995 302 T CA -0.668 61.476 62.100 0.074 0.000 1.041 302 T CB 0.656 69.573 68.868 0.082 0.000 1.058 302 T HN 0.455 nan 8.240 nan 0.000 0.453 303 I N 2.942 123.559 120.570 0.079 0.000 2.493 303 I HA 0.753 4.923 4.170 0.001 0.000 0.298 303 I C -0.264 175.907 176.117 0.089 0.000 0.998 303 I CA -1.145 60.207 61.300 0.086 0.000 1.137 303 I CB 1.737 39.793 38.000 0.093 0.000 1.310 303 I HN 0.374 nan 8.210 nan 0.000 0.445 304 V N 4.257 124.230 119.914 0.098 0.000 2.808 304 V HA 0.869 4.989 4.120 0.001 0.000 0.308 304 V C -0.931 175.236 176.094 0.121 0.000 1.099 304 V CA -0.321 62.042 62.300 0.106 0.000 0.920 304 V CB 2.031 33.923 31.823 0.115 0.000 1.014 304 V HN 0.964 nan 8.190 nan 0.000 0.425 305 A N 6.463 129.359 122.820 0.127 0.000 2.365 305 A HA 0.939 5.260 4.320 0.001 0.000 0.318 305 A C -1.468 176.216 177.584 0.167 0.000 1.091 305 A CA -0.631 51.494 52.037 0.146 0.000 0.763 305 A CB 1.581 20.666 19.000 0.142 0.000 1.248 305 A HN 0.885 nan 8.150 nan 0.000 0.442 306 L N 1.223 122.564 121.223 0.196 0.000 2.381 306 L HA 0.555 4.895 4.340 0.001 0.000 0.268 306 L C -0.197 176.830 176.870 0.263 0.000 0.997 306 L CA -0.599 54.386 54.840 0.243 0.000 0.818 306 L CB 2.392 44.619 42.059 0.281 0.000 1.310 306 L HN 0.792 nan 8.230 nan 0.000 0.416 307 K N 2.775 123.340 120.400 0.274 0.000 2.307 307 K HA 0.472 4.792 4.320 0.001 0.000 0.263 307 K C -1.503 175.269 176.600 0.285 0.000 0.973 307 K CA -0.492 55.913 56.287 0.197 0.000 0.846 307 K CB 1.185 33.771 32.500 0.143 0.000 1.100 307 K HN 0.432 nan 8.250 nan 0.000 0.438 308 Y N 2.082 122.467 120.300 0.142 0.000 2.633 308 Y HA 0.540 5.090 4.550 0.001 0.000 0.339 308 Y C -2.057 173.885 175.900 0.071 0.000 1.045 308 Y CA -2.580 55.570 58.100 0.083 0.000 1.098 308 Y CB 0.530 39.025 38.460 0.058 0.000 1.296 308 Y HN 0.407 nan 8.280 nan 0.000 0.494 309 P HA -0.231 nan 4.420 nan 0.000 0.217 309 P C 1.505 178.807 177.300 0.003 0.000 1.162 309 P CA 2.967 66.114 63.100 0.078 0.000 0.901 309 P CB -0.434 31.348 31.700 0.136 0.000 0.793 310 G N -0.968 107.884 108.800 0.087 0.000 2.421 310 G HA2 0.113 4.074 3.960 0.001 0.000 0.216 310 G HA3 0.113 4.074 3.960 0.001 0.000 0.216 310 G C 0.966 175.776 174.900 -0.149 0.000 1.171 310 G CA 1.342 46.480 45.100 0.062 0.000 0.775 310 G HN 0.667 nan 8.290 nan 0.000 0.543 311 G N -1.634 106.657 108.800 -0.850 0.000 2.619 311 G HA2 0.492 4.452 3.960 0.001 0.000 0.146 311 G HA3 0.492 4.452 3.960 0.001 0.000 0.146 311 G C -1.347 173.151 174.900 -0.669 0.000 1.192 311 G CA 0.329 45.193 45.100 -0.393 0.000 1.063 311 G HN 1.018 nan 8.290 nan 0.000 0.538 312 V N -1.782 118.029 119.914 -0.173 0.000 2.823 312 V HA 0.886 5.007 4.120 0.001 0.000 0.312 312 V C -0.620 175.632 176.094 0.264 0.000 1.072 312 V CA -1.021 61.312 62.300 0.055 0.000 0.937 312 V CB 1.310 33.190 31.823 0.095 0.000 1.013 312 V HN 1.241 nan 8.190 nan 0.000 0.430 313 V N 5.124 125.226 119.914 0.314 0.000 2.680 313 V HA 0.835 4.955 4.120 0.001 0.000 0.309 313 V C -0.539 175.666 176.094 0.185 0.000 1.052 313 V CA -0.616 61.833 62.300 0.250 0.000 0.908 313 V CB 1.852 33.814 31.823 0.232 0.000 1.001 313 V HN 1.175 nan 8.190 nan 0.000 0.431 314 M N 6.285 125.973 119.600 0.147 0.000 2.386 314 M HA 0.880 5.361 4.480 0.001 0.000 0.293 314 M C -1.338 175.023 176.300 0.102 0.000 1.120 314 M CA -0.318 55.060 55.300 0.129 0.000 0.909 314 M CB 1.993 34.673 32.600 0.133 0.000 1.661 314 M HN 0.929 nan 8.290 nan 0.000 0.452 315 A N 2.895 125.774 122.820 0.098 0.000 2.488 315 A HA 0.905 5.226 4.320 0.001 0.000 0.298 315 A C -0.981 176.651 177.584 0.080 0.000 1.044 315 A CA -0.329 51.756 52.037 0.080 0.000 0.693 315 A CB 1.748 20.797 19.000 0.082 0.000 1.272 315 A HN 1.046 nan 8.150 nan 0.000 0.402 316 G N 0.989 109.827 108.800 0.064 0.000 2.612 316 G HA2 0.568 4.529 3.960 0.001 0.000 0.298 316 G HA3 0.568 4.529 3.960 0.001 0.000 0.298 316 G C -0.597 174.333 174.900 0.051 0.000 1.336 316 G CA -0.069 45.068 45.100 0.063 0.000 0.953 316 G HN 1.052 nan 8.290 nan 0.000 0.482 317 D N -0.747 119.684 120.400 0.053 0.000 2.223 317 D HA 0.172 4.813 4.640 0.001 0.000 0.250 317 D C 0.982 177.297 176.300 0.025 0.000 1.287 317 D CA -0.199 53.826 54.000 0.043 0.000 0.977 317 D CB 0.542 41.363 40.800 0.035 0.000 1.177 317 D HN 0.461 nan 8.370 nan 0.000 0.536 318 R N -1.559 118.949 120.500 0.013 0.000 2.549 318 R HA 0.241 4.582 4.340 0.001 0.000 0.399 318 R C 0.127 176.426 176.300 -0.002 0.000 0.964 318 R CA -0.704 55.398 56.100 0.003 0.000 1.173 318 R CB -0.273 30.025 30.300 -0.004 0.000 1.535 318 R HN 0.295 nan 8.270 nan 0.000 0.551 319 R N 1.763 122.262 120.500 -0.002 0.000 2.694 319 R HA 0.200 4.540 4.340 0.001 0.000 0.268 319 R C -0.682 175.620 176.300 0.003 0.000 1.061 319 R CA 0.350 56.447 56.100 -0.006 0.000 1.133 319 R CB 0.850 31.144 30.300 -0.010 0.000 1.020 319 R HN 0.109 nan 8.270 nan 0.000 0.475 320 S N 1.805 117.505 115.700 0.000 0.000 2.776 320 S HA 0.261 4.732 4.470 0.001 0.000 0.284 320 S C -1.298 173.303 174.600 0.001 0.000 1.160 320 S CA -0.608 57.595 58.200 0.005 0.000 1.051 320 S CB 1.220 64.424 63.200 0.007 0.000 1.037 320 S HN 0.696 nan 8.310 nan 0.000 0.485 321 T N 3.276 117.832 114.554 0.003 0.000 2.859 321 T HA 0.534 4.884 4.350 0.001 0.000 0.281 321 T C -0.934 173.768 174.700 0.002 0.000 1.005 321 T CA -0.342 61.759 62.100 0.001 0.000 1.025 321 T CB 1.328 70.197 68.868 0.002 0.000 0.977 321 T HN 0.740 nan 8.240 nan 0.000 0.458 322 Q N 3.736 123.535 119.800 -0.000 0.000 2.533 322 Q HA 0.507 4.847 4.340 0.001 0.000 0.251 322 Q C 0.352 176.352 176.000 -0.001 0.000 0.966 322 Q CA 0.015 55.818 55.803 -0.000 0.000 0.714 322 Q CB 0.490 29.227 28.738 -0.002 0.000 1.284 322 Q HN 1.200 nan 8.270 nan 0.000 0.478 323 G N 4.023 112.823 108.800 0.000 0.000 2.509 323 G HA2 -0.357 3.603 3.960 0.001 0.000 0.259 323 G HA3 -0.357 3.603 3.960 0.001 0.000 0.259 323 G C -0.161 174.739 174.900 -0.000 0.000 1.169 323 G CA 0.104 45.204 45.100 0.000 0.000 0.953 323 G HN 0.897 nan 8.290 nan 0.000 0.563 324 N N -0.268 118.431 118.700 -0.002 0.000 2.538 324 N HA 0.472 5.212 4.740 0.001 0.000 0.291 324 N C 0.235 175.741 175.510 -0.007 0.000 1.323 324 N CA -0.138 52.910 53.050 -0.004 0.000 0.934 324 N CB 0.611 39.096 38.487 -0.004 0.000 1.255 324 N HN 0.680 nan 8.380 nan 0.000 0.509 325 M N 1.571 121.168 119.600 -0.006 0.000 2.204 325 M HA 0.376 4.856 4.480 0.001 0.000 0.293 325 M C -1.526 174.769 176.300 -0.008 0.000 0.994 325 M CA -0.746 54.550 55.300 -0.008 0.000 0.925 325 M CB 1.755 34.352 32.600 -0.006 0.000 1.577 325 M HN -0.009 nan 8.290 nan 0.000 0.439 326 I N 3.726 124.289 120.570 -0.011 0.000 2.692 326 I HA 0.022 4.193 4.170 0.001 0.000 0.284 326 I C 0.950 177.061 176.117 -0.009 0.000 1.159 326 I CA 0.879 62.172 61.300 -0.012 0.000 1.423 326 I CB 1.285 39.275 38.000 -0.017 0.000 1.380 326 I HN 0.825 nan 8.210 nan 0.000 0.580 327 S N 2.274 117.970 115.700 -0.007 0.000 2.960 327 S HA 0.618 5.089 4.470 0.001 0.000 0.256 327 S C 0.091 174.688 174.600 -0.004 0.000 1.017 327 S CA -0.015 58.182 58.200 -0.005 0.000 1.144 327 S CB 0.194 63.392 63.200 -0.003 0.000 1.109 327 S HN 0.993 nan 8.310 nan 0.000 0.638 328 G N 1.546 110.342 108.800 -0.007 0.000 2.556 328 G HA2 0.527 4.488 3.960 0.001 0.000 0.294 328 G HA3 0.527 4.488 3.960 0.001 0.000 0.294 328 G C -0.651 174.242 174.900 -0.012 0.000 1.516 328 G CA -0.985 44.112 45.100 -0.006 0.000 0.824 328 G HN 0.251 nan 8.290 nan 0.000 0.535 329 R N -0.134 120.357 120.500 -0.015 0.000 2.518 329 R HA 0.278 4.619 4.340 0.001 0.000 0.419 329 R C -0.522 175.761 176.300 -0.027 0.000 0.902 329 R CA 0.068 56.152 56.100 -0.026 0.000 1.146 329 R CB 0.687 30.965 30.300 -0.036 0.000 1.652 329 R HN 0.479 nan 8.270 nan 0.000 0.555 330 D N 0.207 120.598 120.400 -0.015 0.000 2.672 330 D HA 0.049 4.689 4.640 0.001 0.000 0.287 330 D C -0.126 176.170 176.300 -0.006 0.000 1.559 330 D CA -0.232 53.761 54.000 -0.012 0.000 0.796 330 D CB 0.215 41.010 40.800 -0.009 0.000 1.181 330 D HN -0.067 nan 8.370 nan 0.000 0.458 331 V N 1.737 121.650 119.914 -0.001 0.000 2.521 331 V HA 0.176 4.297 4.120 0.001 0.000 0.286 331 V C 1.003 177.086 176.094 -0.018 0.000 1.034 331 V CA -0.399 61.904 62.300 0.006 0.000 1.045 331 V CB 0.777 32.613 31.823 0.022 0.000 0.974 331 V HN 0.048 nan 8.190 nan 0.000 0.480 332 R N 4.553 125.023 120.500 -0.049 0.000 2.291 332 R HA 0.179 4.519 4.340 0.001 0.000 0.333 332 R C 0.542 176.726 176.300 -0.193 0.000 1.082 332 R CA -0.034 55.955 56.100 -0.185 0.000 0.948 332 R CB 0.420 30.521 30.300 -0.330 0.000 1.009 332 R HN 0.689 nan 8.270 nan 0.000 0.460 333 K N 0.734 121.062 120.400 -0.119 0.000 2.352 333 K HA 0.134 4.454 4.320 0.001 0.000 0.194 333 K C 0.349 176.961 176.600 0.019 0.000 1.038 333 K CA 0.354 56.647 56.287 0.010 0.000 1.023 333 K CB 0.849 33.378 32.500 0.049 0.000 0.840 333 K HN 0.158 nan 8.250 nan 0.000 0.519 334 V N 1.564 121.393 119.914 -0.143 0.000 2.495 334 V HA 0.343 4.463 4.120 0.001 0.000 0.298 334 V C -1.106 174.861 176.094 -0.212 0.000 1.031 334 V CA -0.876 61.402 62.300 -0.037 0.000 0.871 334 V CB 0.929 32.753 31.823 0.003 0.000 0.988 334 V HN 0.020 nan 8.190 nan 0.000 0.432 335 Y N 3.107 123.449 120.300 0.069 0.000 2.512 335 Y HA 0.604 5.154 4.550 0.001 0.000 0.348 335 Y C 0.112 176.045 175.900 0.054 0.000 0.990 335 Y CA -0.922 57.213 58.100 0.058 0.000 1.033 335 Y CB 1.870 40.367 38.460 0.062 0.000 1.259 335 Y HN 0.438 nan 8.280 nan 0.000 0.461 336 I N 2.441 123.125 120.570 0.189 0.000 2.352 336 I HA 0.104 4.274 4.170 0.001 0.000 0.290 336 I C 0.497 176.669 176.117 0.092 0.000 1.036 336 I CA 0.193 61.560 61.300 0.111 0.000 1.336 336 I CB 1.206 39.240 38.000 0.056 0.000 1.407 336 I HN 0.823 nan 8.210 nan 0.000 0.497 337 T N 3.318 117.903 114.554 0.052 0.000 2.939 337 T HA 0.006 4.356 4.350 0.001 0.000 0.254 337 T C 0.268 174.912 174.700 -0.093 0.000 1.041 337 T CA 0.547 62.616 62.100 -0.052 0.000 1.142 337 T CB -0.079 68.698 68.868 -0.151 0.000 0.874 337 T HN 0.824 nan 8.240 nan 0.000 0.452 338 D N -0.428 119.940 120.400 -0.053 0.000 2.759 338 D HA 0.155 4.795 4.640 0.001 0.000 0.321 338 D C -0.156 176.121 176.300 -0.039 0.000 1.267 338 D CA -0.595 53.381 54.000 -0.040 0.000 0.933 338 D CB 0.164 40.942 40.800 -0.037 0.000 1.431 338 D HN -0.235 nan 8.370 nan 0.000 0.504 339 D N -0.822 119.533 120.400 -0.075 0.000 2.200 339 D HA -0.213 4.427 4.640 0.001 0.000 0.192 339 D C 0.547 176.574 176.300 -0.454 0.000 1.008 339 D CA 1.854 55.692 54.000 -0.271 0.000 0.872 339 D CB -0.050 40.570 40.800 -0.300 0.000 0.923 339 D HN 0.437 nan 8.370 nan 0.000 0.447 340 Y N -0.693 119.634 120.300 0.045 0.000 2.682 340 Y HA 0.229 4.779 4.550 0.000 0.000 0.251 340 Y C 0.034 176.010 175.900 0.128 0.000 1.172 340 Y CA -0.214 57.936 58.100 0.082 0.000 1.186 340 Y CB 1.023 39.547 38.460 0.107 0.000 1.216 340 Y HN -0.282 nan 8.280 nan 0.000 0.540 341 T N 0.712 115.381 114.554 0.191 0.000 2.928 341 T HA 0.789 5.139 4.350 0.001 0.000 0.296 341 T C -0.542 174.241 174.700 0.138 0.000 1.000 341 T CA -0.705 61.514 62.100 0.198 0.000 0.989 341 T CB 1.644 70.606 68.868 0.157 0.000 1.005 341 T HN 0.128 nan 8.240 nan 0.000 0.442 342 A N 2.067 124.989 122.820 0.170 0.000 2.365 342 A HA 0.896 5.217 4.320 0.001 0.000 0.318 342 A C -0.151 177.547 177.584 0.190 0.000 1.091 342 A CA -0.876 51.256 52.037 0.158 0.000 0.763 342 A CB 1.812 20.894 19.000 0.138 0.000 1.248 342 A HN 0.710 nan 8.150 nan 0.000 0.442 343 T N 0.909 115.585 114.554 0.203 0.000 2.879 343 T HA 0.635 4.986 4.350 0.001 0.000 0.290 343 T C -0.028 174.803 174.700 0.219 0.000 0.993 343 T CA 0.231 62.454 62.100 0.205 0.000 0.975 343 T CB 0.838 69.840 68.868 0.223 0.000 0.981 343 T HN 1.348 nan 8.240 nan 0.000 0.439 344 G N 3.559 112.465 108.800 0.177 0.000 2.400 344 G HA2 0.697 4.658 3.960 0.001 0.000 0.333 344 G HA3 0.697 4.658 3.960 0.001 0.000 0.333 344 G C -1.070 173.923 174.900 0.155 0.000 1.143 344 G CA -0.864 44.342 45.100 0.176 0.000 0.914 344 G HN 0.828 nan 8.290 nan 0.000 0.480 345 I N -0.284 120.389 120.570 0.171 0.000 2.534 345 I HA 0.758 4.929 4.170 0.001 0.000 0.288 345 I C 0.133 176.330 176.117 0.133 0.000 1.077 345 I CA -1.562 59.832 61.300 0.157 0.000 1.051 345 I CB 1.487 39.606 38.000 0.199 0.000 1.234 345 I HN 0.656 nan 8.210 nan 0.000 0.425 346 A N 3.431 126.318 122.820 0.111 0.000 2.282 346 A HA 1.059 5.380 4.320 0.001 0.000 0.324 346 A C 0.565 178.193 177.584 0.073 0.000 1.119 346 A CA -0.201 51.888 52.037 0.087 0.000 0.880 346 A CB 0.471 19.518 19.000 0.078 0.000 1.294 346 A HN 2.157 nan 8.150 nan 0.000 0.493 347 G N -1.063 107.769 108.800 0.054 0.000 2.632 347 G HA2 0.021 3.981 3.960 0.001 0.000 0.224 347 G HA3 0.021 3.981 3.960 0.001 0.000 0.224 347 G C 0.072 174.983 174.900 0.019 0.000 1.341 347 G CA -0.236 44.885 45.100 0.036 0.000 0.880 347 G HN 1.669 nan 8.290 nan 0.000 0.566 348 T N 1.323 115.876 114.554 -0.002 0.000 2.656 348 T HA 0.328 4.679 4.350 0.001 0.000 0.258 348 T C 1.858 176.540 174.700 -0.029 0.000 1.020 348 T CA 1.257 63.344 62.100 -0.023 0.000 1.191 348 T CB 0.753 69.593 68.868 -0.047 0.000 1.004 348 T HN 1.867 nan 8.240 nan 0.000 0.498 349 A N 3.974 126.786 122.820 -0.013 0.000 1.972 349 A HA 0.082 4.403 4.320 0.001 0.000 0.219 349 A C 2.561 180.130 177.584 -0.024 0.000 1.169 349 A CA 1.513 53.550 52.037 0.001 0.000 0.635 349 A CB -0.883 18.125 19.000 0.014 0.000 0.810 349 A HN 0.964 nan 8.150 nan 0.000 0.446 350 A N -0.371 122.421 122.820 -0.048 0.000 1.908 350 A HA -0.049 4.271 4.320 0.001 0.000 0.218 350 A C 2.146 179.650 177.584 -0.133 0.000 1.181 350 A CA 2.020 54.013 52.037 -0.073 0.000 0.627 350 A CB -0.874 18.083 19.000 -0.071 0.000 0.818 350 A HN 0.545 nan 8.150 nan 0.000 0.445 351 V N -0.549 119.252 119.914 -0.189 0.000 2.719 351 V HA -0.053 4.067 4.120 0.001 0.000 0.252 351 V C 2.840 178.716 176.094 -0.363 0.000 1.065 351 V CA 1.241 63.316 62.300 -0.375 0.000 1.086 351 V CB -1.375 30.161 31.823 -0.478 0.000 0.700 351 V HN 0.596 nan 8.190 nan 0.000 0.467 352 A N 1.120 123.852 122.820 -0.146 0.000 1.834 352 A HA -0.177 4.143 4.320 0.001 0.000 0.216 352 A C 2.336 179.908 177.584 -0.021 0.000 1.203 352 A CA 2.470 54.501 52.037 -0.010 0.000 0.621 352 A CB -0.951 18.087 19.000 0.064 0.000 0.841 352 A HN 0.353 nan 8.150 nan 0.000 0.446 353 V N 0.456 120.346 119.914 -0.039 0.000 2.594 353 V HA -0.239 3.881 4.120 0.001 0.000 0.253 353 V C 2.447 178.438 176.094 -0.172 0.000 1.069 353 V CA 2.196 64.415 62.300 -0.135 0.000 1.082 353 V CB -0.945 30.863 31.823 -0.025 0.000 0.680 353 V HN 0.759 nan 8.190 nan 0.000 0.469 354 E N -0.006 120.117 120.200 -0.128 0.000 2.046 354 E HA -0.188 4.162 4.350 0.001 0.000 0.190 354 E C 2.194 178.786 176.600 -0.014 0.000 0.982 354 E CA 1.205 57.541 56.400 -0.107 0.000 0.800 354 E CB -0.128 29.478 29.700 -0.157 0.000 0.756 354 E HN 0.453 nan 8.360 nan 0.000 0.449 355 F N 1.383 121.271 119.950 -0.103 0.000 2.046 355 F HA -0.177 4.350 4.527 0.000 0.000 0.297 355 F C 2.589 178.339 175.800 -0.083 0.000 1.123 355 F CA 1.204 59.142 58.000 -0.102 0.000 1.199 355 F CB -1.407 37.521 39.000 -0.121 0.000 0.972 355 F HN 0.133 nan 8.300 nan 0.000 0.474 356 A N -0.020 122.843 122.820 0.071 0.000 1.873 356 A HA -0.288 4.032 4.320 0.001 0.000 0.218 356 A C 2.441 179.967 177.584 -0.096 0.000 1.193 356 A CA 2.316 54.306 52.037 -0.079 0.000 0.629 356 A CB -1.008 17.690 19.000 -0.504 0.000 0.826 356 A HN 0.374 nan 8.150 nan 0.000 0.447 357 R N -0.693 119.699 120.500 -0.181 0.000 2.070 357 R HA -0.153 4.188 4.340 0.001 0.000 0.233 357 R C 2.150 178.439 176.300 -0.018 0.000 1.137 357 R CA 1.927 57.960 56.100 -0.112 0.000 0.945 357 R CB -0.512 29.716 30.300 -0.120 0.000 0.845 357 R HN 0.463 nan 8.270 nan 0.000 0.430 358 L N 0.304 121.544 121.223 0.028 0.000 2.017 358 L HA -0.184 4.156 4.340 0.001 0.000 0.208 358 L C 2.206 179.145 176.870 0.114 0.000 1.073 358 L CA 1.805 56.682 54.840 0.062 0.000 0.745 358 L CB -1.099 41.011 42.059 0.085 0.000 0.894 358 L HN 0.255 nan 8.230 nan 0.000 0.432 359 Y N 1.085 121.370 120.300 -0.026 0.000 2.053 359 Y HA -0.329 4.222 4.550 0.000 0.000 0.277 359 Y C 2.522 178.403 175.900 -0.033 0.000 1.159 359 Y CA 1.790 59.856 58.100 -0.057 0.000 1.125 359 Y CB -1.263 37.135 38.460 -0.104 0.000 0.969 359 Y HN 0.316 nan 8.280 nan 0.000 0.492 360 A N -0.434 122.332 122.820 -0.090 0.000 1.940 360 A HA -0.258 4.062 4.320 0.001 0.000 0.221 360 A C 2.455 179.985 177.584 -0.090 0.000 1.190 360 A CA 2.855 54.788 52.037 -0.173 0.000 0.647 360 A CB -1.453 17.497 19.000 -0.083 0.000 0.821 360 A HN 0.377 nan 8.150 nan 0.000 0.457 361 V N -0.423 119.477 119.914 -0.023 0.000 2.358 361 V HA -0.230 3.890 4.120 0.001 0.000 0.246 361 V C 2.468 178.591 176.094 0.048 0.000 1.047 361 V CA 2.137 64.440 62.300 0.006 0.000 1.035 361 V CB -0.713 31.108 31.823 -0.004 0.000 0.658 361 V HN 0.719 nan 8.190 nan 0.000 0.452 362 E N 0.091 120.325 120.200 0.058 0.000 2.077 362 E HA -0.184 4.167 4.350 0.001 0.000 0.193 362 E C 2.280 178.959 176.600 0.131 0.000 0.989 362 E CA 1.178 57.653 56.400 0.126 0.000 0.800 362 E CB -0.066 29.720 29.700 0.144 0.000 0.746 362 E HN 0.537 nan 8.360 nan 0.000 0.452 363 L N 0.660 121.879 121.223 -0.007 0.000 1.989 363 L HA -0.228 4.113 4.340 0.001 0.000 0.211 363 L C 2.753 179.660 176.870 0.062 0.000 1.071 363 L CA 1.812 56.630 54.840 -0.036 0.000 0.749 363 L CB -0.559 41.361 42.059 -0.232 0.000 0.890 363 L HN 0.267 nan 8.230 nan 0.000 0.431 364 E N -0.783 119.440 120.200 0.038 0.000 2.153 364 E HA -0.300 4.050 4.350 0.001 0.000 0.194 364 E C 2.183 178.848 176.600 0.108 0.000 0.988 364 E CA 1.156 57.593 56.400 0.061 0.000 0.811 364 E CB -0.120 29.601 29.700 0.035 0.000 0.746 364 E HN 0.510 nan 8.360 nan 0.000 0.466 365 H N -0.903 118.192 119.070 0.040 0.000 2.353 365 H HA -0.205 4.351 4.556 0.000 0.000 0.300 365 H C 1.958 177.326 175.328 0.067 0.000 1.090 365 H CA 1.805 57.880 56.048 0.045 0.000 1.327 365 H CB -0.161 29.631 29.762 0.050 0.000 1.383 365 H HN 0.325 nan 8.280 nan 0.000 0.508 366 Y N 1.658 121.908 120.300 -0.083 0.000 2.145 366 Y HA -0.214 4.336 4.550 0.001 0.000 0.286 366 Y C 2.799 178.637 175.900 -0.105 0.000 1.145 366 Y CA 2.144 60.165 58.100 -0.132 0.000 1.148 366 Y CB -0.377 38.058 38.460 -0.042 0.000 0.981 366 Y HN 0.311 nan 8.280 nan 0.000 0.507 367 E N 0.247 120.472 120.200 0.042 0.000 2.038 367 E HA -0.272 4.078 4.350 0.001 0.000 0.195 367 E C 2.133 178.667 176.600 -0.110 0.000 1.000 367 E CA 1.762 58.150 56.400 -0.020 0.000 0.803 367 E CB -0.147 29.586 29.700 0.055 0.000 0.750 367 E HN 0.469 nan 8.360 nan 0.000 0.448 368 K N 0.057 120.407 120.400 -0.083 0.000 2.152 368 K HA -0.151 4.170 4.320 0.001 0.000 0.206 368 K C 2.253 178.763 176.600 -0.151 0.000 1.048 368 K CA 1.037 57.273 56.287 -0.084 0.000 0.933 368 K CB -0.055 32.426 32.500 -0.032 0.000 0.721 368 K HN 0.241 nan 8.250 nan 0.000 0.447 369 L N 0.557 121.622 121.223 -0.264 0.000 2.034 369 L HA -0.118 4.223 4.340 0.001 0.000 0.203 369 L C 1.984 178.670 176.870 -0.307 0.000 1.074 369 L CA 0.988 55.647 54.840 -0.302 0.000 0.748 369 L CB -0.060 41.747 42.059 -0.421 0.000 0.905 369 L HN 0.080 nan 8.230 nan 0.000 0.439 370 E N -0.311 119.603 120.200 -0.476 0.000 2.478 370 E HA 0.061 4.412 4.350 0.001 0.000 0.194 370 E C 1.477 177.932 176.600 -0.243 0.000 1.045 370 E CA 0.757 56.901 56.400 -0.427 0.000 0.868 370 E CB 0.415 29.664 29.700 -0.752 0.000 0.885 370 E HN 0.504 nan 8.360 nan 0.000 0.505 371 G N 0.399 109.083 108.800 -0.195 0.000 2.179 371 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 371 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 371 G C 0.247 175.121 174.900 -0.043 0.000 0.977 371 G CA 0.461 45.505 45.100 -0.093 0.000 0.641 371 G HN 0.164 nan 8.290 nan 0.000 0.533 372 V N 1.644 121.535 119.914 -0.039 0.000 2.851 372 V HA 0.581 4.701 4.120 0.001 0.000 0.307 372 V C -2.084 174.097 176.094 0.145 0.000 1.129 372 V CA -1.420 60.914 62.300 0.058 0.000 0.932 372 V CB 2.607 34.481 31.823 0.084 0.000 1.024 372 V HN 0.127 nan 8.190 nan 0.000 0.426 373 P HA 0.189 nan 4.420 nan 0.000 0.270 373 P C -0.293 177.142 177.300 0.226 0.000 1.223 373 P CA -0.130 63.088 63.100 0.197 0.000 0.785 373 P CB 0.857 32.633 31.700 0.126 0.000 0.923 374 L N 0.965 122.270 121.223 0.137 0.000 2.482 374 L HA 0.073 4.414 4.340 0.001 0.000 0.273 374 L C 1.253 178.131 176.870 0.014 0.000 1.228 374 L CA 0.038 54.845 54.840 -0.055 0.000 0.827 374 L CB -0.392 41.506 42.059 -0.268 0.000 1.099 374 L HN 0.406 nan 8.230 nan 0.000 0.494 375 T N 0.613 115.173 114.554 0.010 0.000 2.855 375 T HA -0.106 4.244 4.350 0.001 0.000 0.322 375 T C 0.823 175.550 174.700 0.046 0.000 1.088 375 T CA -0.160 61.980 62.100 0.066 0.000 1.104 375 T CB 0.318 69.215 68.868 0.047 0.000 0.996 375 T HN 0.434 nan 8.240 nan 0.000 0.549 376 F N 1.645 121.568 119.950 -0.046 0.000 2.202 376 F HA -0.051 4.477 4.527 0.001 0.000 0.301 376 F C 2.352 178.100 175.800 -0.087 0.000 1.082 376 F CA 1.350 59.314 58.000 -0.060 0.000 1.313 376 F CB -0.817 38.145 39.000 -0.063 0.000 1.024 376 F HN 0.691 nan 8.300 nan 0.000 0.495 377 A N 0.290 123.085 122.820 -0.042 0.000 1.892 377 A HA -0.129 4.192 4.320 0.001 0.000 0.218 377 A C 2.556 179.978 177.584 -0.269 0.000 1.188 377 A CA 1.934 53.874 52.037 -0.161 0.000 0.631 377 A CB -1.790 17.185 19.000 -0.043 0.000 0.822 377 A HN 0.489 nan 8.150 nan 0.000 0.447 378 G N -0.423 108.256 108.800 -0.202 0.000 2.433 378 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 378 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 378 G C 1.646 176.390 174.900 -0.260 0.000 1.186 378 G CA 1.128 46.091 45.100 -0.230 0.000 0.779 378 G HN 0.578 nan 8.290 nan 0.000 0.543 379 K N -0.064 120.179 120.400 -0.260 0.000 2.089 379 K HA -0.110 4.210 4.320 0.001 0.000 0.210 379 K C 2.430 178.878 176.600 -0.254 0.000 1.048 379 K CA 1.338 57.503 56.287 -0.203 0.000 0.926 379 K CB -0.320 32.037 32.500 -0.239 0.000 0.714 379 K HN 0.343 nan 8.250 nan 0.000 0.448 380 I N 1.035 121.296 120.570 -0.514 0.000 2.179 380 I HA -0.300 3.870 4.170 0.001 0.000 0.242 380 I C 2.252 178.080 176.117 -0.482 0.000 1.088 380 I CA 1.151 62.122 61.300 -0.548 0.000 1.357 380 I CB -0.314 37.160 38.000 -0.876 0.000 1.051 380 I HN 0.239 nan 8.210 nan 0.000 0.409 381 N N 0.720 119.148 118.700 -0.453 0.000 2.084 381 N HA -0.172 4.568 4.740 0.001 0.000 0.190 381 N C 1.937 177.327 175.510 -0.200 0.000 1.030 381 N CA 1.290 54.152 53.050 -0.314 0.000 0.849 381 N CB 0.045 38.406 38.487 -0.210 0.000 1.012 381 N HN 0.028 nan 8.380 nan 0.000 0.423 382 R N 0.788 121.181 120.500 -0.177 0.000 2.094 382 R HA -0.116 4.224 4.340 0.001 0.000 0.239 382 R C 2.264 178.405 176.300 -0.266 0.000 1.137 382 R CA 0.832 56.852 56.100 -0.134 0.000 0.943 382 R CB -1.528 28.761 30.300 -0.019 0.000 0.850 382 R HN 0.374 nan 8.270 nan 0.000 0.433 383 L N 0.526 121.471 121.223 -0.464 0.000 2.013 383 L HA -0.231 4.109 4.340 0.001 0.000 0.212 383 L C 2.286 178.790 176.870 -0.611 0.000 1.073 383 L CA 1.831 56.141 54.840 -0.884 0.000 0.753 383 L CB -0.448 40.940 42.059 -1.119 0.000 0.890 383 L HN 0.244 nan 8.230 nan 0.000 0.432 384 A N -0.038 122.658 122.820 -0.208 0.000 1.908 384 A HA -0.232 4.089 4.320 0.001 0.000 0.218 384 A C 2.094 179.667 177.584 -0.019 0.000 1.181 384 A CA 1.923 54.025 52.037 0.108 0.000 0.627 384 A CB -0.748 18.379 19.000 0.212 0.000 0.818 384 A HN 0.509 nan 8.150 nan 0.000 0.445 385 I N -1.337 119.189 120.570 -0.074 0.000 2.099 385 I HA -0.333 3.837 4.170 0.001 0.000 0.239 385 I C 2.695 178.762 176.117 -0.083 0.000 1.066 385 I CA 2.013 63.283 61.300 -0.049 0.000 1.324 385 I CB -0.340 37.633 38.000 -0.046 0.000 1.037 385 I HN 0.423 nan 8.210 nan 0.000 0.401 386 M N 0.361 119.857 119.600 -0.175 0.000 2.124 386 M HA -0.298 4.182 4.480 0.001 0.000 0.253 386 M C 2.233 178.427 176.300 -0.178 0.000 1.077 386 M CA 2.052 57.231 55.300 -0.203 0.000 1.085 386 M CB -0.164 32.172 32.600 -0.439 0.000 1.320 386 M HN 0.079 nan 8.290 nan 0.000 0.404 387 V N -0.400 119.327 119.914 -0.312 0.000 2.358 387 V HA -0.273 3.847 4.120 0.001 0.000 0.246 387 V C 2.335 178.450 176.094 0.034 0.000 1.047 387 V CA 2.246 64.452 62.300 -0.156 0.000 1.035 387 V CB -0.887 30.816 31.823 -0.201 0.000 0.658 387 V HN 0.523 nan 8.190 nan 0.000 0.452 388 R N 0.710 121.225 120.500 0.025 0.000 2.075 388 R HA -0.086 4.254 4.340 0.001 0.000 0.232 388 R C 1.974 178.305 176.300 0.052 0.000 1.126 388 R CA 1.477 57.607 56.100 0.050 0.000 0.963 388 R CB -0.644 29.685 30.300 0.048 0.000 0.858 388 R HN 0.526 nan 8.270 nan 0.000 0.435 389 G N -0.284 108.544 108.800 0.046 0.000 3.229 389 G HA2 -0.163 3.797 3.960 0.001 0.000 0.214 389 G HA3 -0.163 3.797 3.960 0.001 0.000 0.214 389 G C 0.369 175.315 174.900 0.077 0.000 1.256 389 G CA 0.233 45.364 45.100 0.052 0.000 1.042 389 G HN 0.436 nan 8.290 nan 0.000 0.497 390 N N -1.006 117.751 118.700 0.095 0.000 2.081 390 N HA 0.128 4.868 4.740 0.001 0.000 0.230 390 N C 1.561 177.112 175.510 0.069 0.000 1.351 390 N CA -0.389 52.719 53.050 0.097 0.000 0.840 390 N CB 0.003 38.612 38.487 0.203 0.000 1.189 390 N HN 0.126 nan 8.380 nan 0.000 0.503 391 L N 0.304 121.564 121.223 0.060 0.000 2.017 391 L HA -0.070 4.271 4.340 0.001 0.000 0.208 391 L C 2.177 179.065 176.870 0.029 0.000 1.073 391 L CA 1.693 56.561 54.840 0.046 0.000 0.745 391 L CB -0.468 41.615 42.059 0.040 0.000 0.894 391 L HN 0.308 nan 8.230 nan 0.000 0.432 392 A N 0.024 122.858 122.820 0.023 0.000 1.881 392 A HA -0.362 3.959 4.320 0.001 0.000 0.219 392 A C 2.432 180.020 177.584 0.007 0.000 1.215 392 A CA 2.554 54.599 52.037 0.013 0.000 0.648 392 A CB -1.138 17.869 19.000 0.011 0.000 0.832 392 A HN 0.574 nan 8.150 nan 0.000 0.455 393 A N -0.506 122.316 122.820 0.003 0.000 1.851 393 A HA 0.102 4.422 4.320 0.001 0.000 0.216 393 A C 2.600 180.181 177.584 -0.006 0.000 1.195 393 A CA 2.789 54.819 52.037 -0.010 0.000 0.622 393 A CB -1.361 17.622 19.000 -0.028 0.000 0.831 393 A HN 1.401 nan 8.150 nan 0.000 0.444 394 A N -1.143 121.681 122.820 0.006 0.000 1.986 394 A HA -0.215 4.105 4.320 0.001 0.000 0.220 394 A C 2.173 179.764 177.584 0.012 0.000 1.171 394 A CA 2.198 54.243 52.037 0.014 0.000 0.640 394 A CB -0.563 18.459 19.000 0.037 0.000 0.811 394 A HN 0.471 nan 8.150 nan 0.000 0.451 395 M N -0.761 118.846 119.600 0.012 0.000 2.080 395 M HA -0.209 4.271 4.480 0.001 0.000 0.260 395 M C 2.259 178.562 176.300 0.004 0.000 1.068 395 M CA 1.861 57.166 55.300 0.009 0.000 1.109 395 M CB -1.416 31.189 32.600 0.009 0.000 1.342 395 M HN 0.580 nan 8.290 nan 0.000 0.405 396 Q N -1.732 118.068 119.800 0.000 0.000 2.137 396 Q HA 0.037 4.377 4.340 0.001 0.000 0.198 396 Q C 1.746 177.743 176.000 -0.004 0.000 0.960 396 Q CA 1.286 57.087 55.803 -0.003 0.000 0.847 396 Q CB 0.195 28.930 28.738 -0.006 0.000 0.915 396 Q HN 0.717 nan 8.270 nan 0.000 0.448 397 G N -0.996 107.800 108.800 -0.006 0.000 4.062 397 G HA2 -0.066 3.895 3.960 0.001 0.000 0.171 397 G HA3 -0.066 3.895 3.960 0.001 0.000 0.171 397 G C -0.384 174.508 174.900 -0.013 0.000 0.858 397 G CA -0.614 44.482 45.100 -0.008 0.000 0.924 397 G HN 0.037 nan 8.290 nan 0.000 0.359 398 L N 2.900 124.109 121.223 -0.024 0.000 2.530 398 L HA 0.409 4.749 4.340 0.001 0.000 0.247 398 L C 0.144 176.991 176.870 -0.039 0.000 1.416 398 L CA 0.101 54.915 54.840 -0.043 0.000 1.202 398 L CB -0.173 41.848 42.059 -0.063 0.000 1.415 398 L HN 0.279 nan 8.230 nan 0.000 0.443 399 L N 2.040 123.254 121.223 -0.016 0.000 2.265 399 L HA 0.712 5.053 4.340 0.001 0.000 0.288 399 L C 0.146 177.026 176.870 0.017 0.000 1.058 399 L CA -0.370 54.477 54.840 0.012 0.000 0.809 399 L CB 0.880 42.954 42.059 0.024 0.000 1.179 399 L HN 0.377 nan 8.230 nan 0.000 0.429 400 A N 5.826 128.679 122.820 0.055 0.000 2.332 400 A HA 0.683 5.003 4.320 0.001 0.000 0.300 400 A C -1.536 176.193 177.584 0.240 0.000 1.153 400 A CA -0.441 51.661 52.037 0.109 0.000 0.764 400 A CB 0.863 19.835 19.000 -0.047 0.000 1.174 400 A HN 0.604 nan 8.150 nan 0.000 0.467 401 L N 5.392 126.714 121.223 0.164 0.000 2.316 401 L HA 0.547 4.887 4.340 0.001 0.000 0.280 401 L C -2.223 174.709 176.870 0.104 0.000 1.006 401 L CA -1.619 53.300 54.840 0.131 0.000 0.836 401 L CB 1.920 44.044 42.059 0.108 0.000 1.221 401 L HN 0.482 nan 8.230 nan 0.000 0.418 402 P HA 0.257 nan 4.420 nan 0.000 0.276 402 P C -1.288 176.063 177.300 0.085 0.000 1.252 402 P CA -0.539 62.533 63.100 -0.046 0.000 0.802 402 P CB 1.684 33.139 31.700 -0.408 0.000 1.035 403 L N 1.775 123.062 121.223 0.108 0.000 2.441 403 L HA 0.383 4.723 4.340 0.001 0.000 0.270 403 L C -1.173 175.810 176.870 0.187 0.000 0.973 403 L CA -1.143 53.811 54.840 0.190 0.000 0.842 403 L CB 1.679 43.829 42.059 0.152 0.000 1.239 403 L HN 0.210 nan 8.230 nan 0.000 0.406 404 L N 4.868 126.250 121.223 0.265 0.000 2.289 404 L HA 0.803 5.144 4.340 0.001 0.000 0.285 404 L C -0.315 176.716 176.870 0.268 0.000 1.049 404 L CA 0.113 55.108 54.840 0.258 0.000 0.804 404 L CB 1.537 43.780 42.059 0.307 0.000 1.195 404 L HN 0.641 nan 8.230 nan 0.000 0.428 405 A N 3.366 126.339 122.820 0.256 0.000 2.356 405 A HA 0.938 5.259 4.320 0.001 0.000 0.310 405 A C -0.337 177.411 177.584 0.274 0.000 1.075 405 A CA 0.154 52.336 52.037 0.241 0.000 0.746 405 A CB 1.347 20.460 19.000 0.189 0.000 1.221 405 A HN 0.947 nan 8.150 nan 0.000 0.443 406 G N -0.503 108.445 108.800 0.246 0.000 2.649 406 G HA2 0.524 4.485 3.960 0.001 0.000 0.290 406 G HA3 0.524 4.485 3.960 0.001 0.000 0.290 406 G C -2.163 172.756 174.900 0.033 0.000 1.426 406 G CA -0.420 44.820 45.100 0.234 0.000 0.794 406 G HN 0.885 nan 8.290 nan 0.000 0.483 407 Y N 0.956 121.216 120.300 -0.067 0.000 2.332 407 Y HA 0.471 5.021 4.550 0.000 0.000 0.326 407 Y C -0.683 175.030 175.900 -0.312 0.000 0.978 407 Y CA -0.864 57.140 58.100 -0.159 0.000 1.205 407 Y CB 1.885 40.370 38.460 0.041 0.000 1.131 407 Y HN 0.469 nan 8.280 nan 0.000 0.462 408 D N 6.406 126.386 120.400 -0.700 0.000 2.383 408 D HA 0.043 4.684 4.640 0.001 0.000 0.245 408 D C 1.374 177.364 176.300 -0.517 0.000 1.263 408 D CA 0.037 53.702 54.000 -0.560 0.000 0.936 408 D CB 0.290 40.776 40.800 -0.525 0.000 1.053 408 D HN 0.705 nan 8.370 nan 0.000 0.507 409 I N 0.421 120.728 120.570 -0.439 0.000 2.800 409 I HA -0.145 4.025 4.170 0.001 0.000 0.266 409 I C 0.592 176.612 176.117 -0.163 0.000 1.249 409 I CA 1.159 62.264 61.300 -0.326 0.000 1.458 409 I CB -0.347 37.335 38.000 -0.531 0.000 1.093 409 I HN 0.364 nan 8.210 nan 0.000 0.466 410 H N 1.007 119.981 119.070 -0.160 0.000 2.652 410 H HA 0.521 5.077 4.556 0.000 0.000 0.274 410 H C 1.262 176.518 175.328 -0.120 0.000 1.021 410 H CA -0.278 55.707 56.048 -0.105 0.000 1.187 410 H CB 0.407 30.132 29.762 -0.062 0.000 1.505 410 H HN 0.435 nan 8.280 nan 0.000 0.530 411 A N 0.634 123.398 122.820 -0.094 0.000 2.483 411 A HA 0.037 4.358 4.320 0.001 0.000 0.238 411 A C 1.373 178.908 177.584 -0.082 0.000 1.070 411 A CA 0.080 52.040 52.037 -0.129 0.000 0.770 411 A CB 0.383 19.228 19.000 -0.259 0.000 1.008 411 A HN 0.346 nan 8.150 nan 0.000 0.497 412 S N 0.277 115.940 115.700 -0.062 0.000 2.365 412 S HA -0.160 4.310 4.470 0.001 0.000 0.221 412 S C 0.886 175.461 174.600 -0.042 0.000 1.037 412 S CA 1.960 60.136 58.200 -0.041 0.000 1.060 412 S CB -0.289 62.891 63.200 -0.032 0.000 0.974 412 S HN 0.941 nan 8.310 nan 0.000 0.427 413 D N 2.051 122.419 120.400 -0.053 0.000 2.428 413 D HA 0.283 4.924 4.640 0.001 0.000 0.221 413 D C -2.716 173.541 176.300 -0.072 0.000 1.123 413 D CA -2.433 51.539 54.000 -0.045 0.000 0.869 413 D CB 1.126 41.905 40.800 -0.034 0.000 1.032 413 D HN 0.001 nan 8.370 nan 0.000 0.506 414 P HA 0.060 nan 4.420 nan 0.000 0.249 414 P C -0.245 177.070 177.300 0.025 0.000 1.686 414 P CA 0.377 63.453 63.100 -0.041 0.000 0.873 414 P CB 0.070 31.799 31.700 0.047 0.000 1.828 415 Q N -1.292 118.492 119.800 -0.028 0.000 1.988 415 Q HA 0.174 4.514 4.340 0.001 0.000 0.202 415 Q C 0.391 176.360 176.000 -0.052 0.000 0.760 415 Q CA 0.203 56.005 55.803 -0.001 0.000 0.940 415 Q CB 0.715 29.461 28.738 0.014 0.000 1.214 415 Q HN 0.039 nan 8.270 nan 0.000 0.432 416 S N -0.528 115.109 115.700 -0.105 0.000 2.701 416 S HA 0.260 4.730 4.470 0.001 0.000 0.242 416 S C 1.010 175.474 174.600 -0.227 0.000 1.025 416 S CA 0.353 58.480 58.200 -0.122 0.000 1.016 416 S CB 1.099 64.249 63.200 -0.084 0.000 0.977 416 S HN 0.353 nan 8.310 nan 0.000 0.546 417 A N 1.544 124.140 122.820 -0.373 0.000 2.248 417 A HA 0.346 4.666 4.320 0.001 0.000 0.210 417 A C 1.334 178.505 177.584 -0.688 0.000 1.174 417 A CA 0.470 52.085 52.037 -0.703 0.000 0.750 417 A CB -0.637 17.587 19.000 -1.293 0.000 0.780 417 A HN 0.444 nan 8.150 nan 0.000 0.478 418 G N -0.108 108.478 108.800 -0.357 0.000 2.361 418 G HA2 0.455 4.416 3.960 0.001 0.000 0.260 418 G HA3 0.455 4.416 3.960 0.001 0.000 0.260 418 G C -0.241 174.547 174.900 -0.187 0.000 1.261 418 G CA -0.302 44.685 45.100 -0.189 0.000 0.897 418 G HN 0.304 nan 8.290 nan 0.000 0.499 419 R N 0.929 121.324 120.500 -0.175 0.000 2.621 419 R HA 0.619 4.959 4.340 0.001 0.000 0.292 419 R C -0.517 175.828 176.300 0.075 0.000 0.969 419 R CA -0.623 55.410 56.100 -0.113 0.000 0.887 419 R CB 2.021 32.091 30.300 -0.384 0.000 1.180 419 R HN 0.468 nan 8.270 nan 0.000 0.450 420 I N 2.791 123.432 120.570 0.119 0.000 2.447 420 I HA 0.413 4.583 4.170 0.001 0.000 0.287 420 I C -0.937 175.281 176.117 0.168 0.000 1.023 420 I CA -1.013 60.380 61.300 0.156 0.000 1.083 420 I CB 2.116 40.187 38.000 0.117 0.000 1.245 420 I HN 0.182 nan 8.210 nan 0.000 0.434 421 V N 4.684 124.719 119.914 0.201 0.000 2.407 421 V HA 0.401 4.521 4.120 0.001 0.000 0.291 421 V C 0.165 176.339 176.094 0.133 0.000 1.018 421 V CA -0.637 61.745 62.300 0.136 0.000 0.842 421 V CB 1.478 33.363 31.823 0.104 0.000 0.996 421 V HN 0.828 nan 8.190 nan 0.000 0.426 422 S N 4.043 119.771 115.700 0.048 0.000 2.616 422 S HA 0.834 5.304 4.470 0.001 0.000 0.277 422 S C -0.938 173.647 174.600 -0.024 0.000 1.234 422 S CA -0.473 57.784 58.200 0.095 0.000 1.028 422 S CB 1.338 64.568 63.200 0.050 0.000 0.988 422 S HN 0.346 nan 8.310 nan 0.000 0.522 423 F N 0.403 120.387 119.950 0.057 0.000 2.546 423 F HA 0.478 5.006 4.527 0.000 0.000 0.320 423 F C 0.141 175.964 175.800 0.038 0.000 1.076 423 F CA -0.771 57.264 58.000 0.058 0.000 0.928 423 F CB 1.893 40.895 39.000 0.003 0.000 1.189 423 F HN 0.594 nan 8.300 nan 0.000 0.465 424 D N 1.222 121.753 120.400 0.218 0.000 2.193 424 D HA 0.441 5.081 4.640 0.001 0.000 0.244 424 D C 0.810 177.191 176.300 0.136 0.000 1.064 424 D CA -0.107 53.964 54.000 0.118 0.000 0.845 424 D CB 2.012 42.842 40.800 0.050 0.000 1.148 424 D HN 0.611 nan 8.370 nan 0.000 0.464 425 A N 3.557 126.434 122.820 0.096 0.000 2.009 425 A HA -0.198 4.122 4.320 0.001 0.000 0.222 425 A C 1.893 179.524 177.584 0.080 0.000 1.175 425 A CA 2.396 54.485 52.037 0.086 0.000 0.651 425 A CB -0.565 18.472 19.000 0.061 0.000 0.815 425 A HN 0.620 nan 8.150 nan 0.000 0.459 426 A N -2.738 120.122 122.820 0.068 0.000 2.132 426 A HA 0.424 4.745 4.320 0.001 0.000 0.213 426 A C 1.762 179.392 177.584 0.076 0.000 1.154 426 A CA 1.343 53.413 52.037 0.056 0.000 0.753 426 A CB -0.414 18.605 19.000 0.032 0.000 0.826 426 A HN 1.911 nan 8.150 nan 0.000 0.469 427 G N -2.235 106.635 108.800 0.117 0.000 2.164 427 G HA2 0.118 4.078 3.960 0.001 0.000 0.154 427 G HA3 0.118 4.078 3.960 0.001 0.000 0.154 427 G C 0.583 175.626 174.900 0.238 0.000 1.014 427 G CA 0.034 45.239 45.100 0.175 0.000 0.683 427 G HN 1.148 nan 8.290 nan 0.000 0.500 428 G N -0.251 108.631 108.800 0.137 0.000 2.616 428 G HA2 0.620 4.580 3.960 0.001 0.000 0.268 428 G HA3 0.620 4.580 3.960 0.001 0.000 0.268 428 G C 0.153 175.064 174.900 0.019 0.000 1.213 428 G CA -0.069 45.032 45.100 0.001 0.000 0.926 428 G HN 1.250 nan 8.290 nan 0.000 0.523 429 W N -0.332 120.792 121.300 -0.293 0.000 3.818 429 W HA 0.407 5.067 4.660 0.000 0.000 0.283 429 W C -1.646 174.681 176.519 -0.319 0.000 1.265 429 W CA -1.202 55.824 57.345 -0.532 0.000 1.226 429 W CB 0.447 29.356 29.460 -0.918 0.000 1.281 429 W HN 0.415 nan 8.180 nan 0.000 0.539 430 N N 3.250 121.891 118.700 -0.097 0.000 2.346 430 N HA 0.420 5.160 4.740 0.001 0.000 0.289 430 N C -0.608 174.944 175.510 0.070 0.000 1.027 430 N CA -0.725 52.284 53.050 -0.068 0.000 0.864 430 N CB 2.616 41.036 38.487 -0.111 0.000 1.370 430 N HN 0.401 nan 8.380 nan 0.000 0.481 431 I N 1.868 122.535 120.570 0.162 0.000 2.581 431 I HA -0.063 4.107 4.170 0.001 0.000 0.285 431 I C 1.784 177.946 176.117 0.076 0.000 1.129 431 I CA -0.008 61.384 61.300 0.153 0.000 1.397 431 I CB 0.590 38.707 38.000 0.196 0.000 1.399 431 I HN 0.387 nan 8.210 nan 0.000 0.537 432 E N 5.513 125.753 120.200 0.066 0.000 2.085 432 E HA -0.207 4.144 4.350 0.001 0.000 0.194 432 E C 0.704 177.324 176.600 0.034 0.000 0.994 432 E CA 0.821 57.241 56.400 0.034 0.000 0.801 432 E CB -0.120 29.600 29.700 0.033 0.000 0.743 432 E HN 0.786 nan 8.360 nan 0.000 0.453 433 E N 0.357 120.585 120.200 0.047 0.000 2.106 433 E HA -0.287 4.063 4.350 0.001 0.000 0.175 433 E C 0.192 176.825 176.600 0.055 0.000 1.448 433 E CA 0.954 57.382 56.400 0.046 0.000 0.672 433 E CB -1.466 28.256 29.700 0.036 0.000 1.057 433 E HN 0.383 nan 8.360 nan 0.000 0.321 434 E N -1.011 119.233 120.200 0.073 0.000 2.513 434 E HA 0.123 4.473 4.350 0.001 0.000 0.159 434 E C 1.060 177.724 176.600 0.107 0.000 0.884 434 E CA 0.406 56.867 56.400 0.101 0.000 1.351 434 E CB 0.110 29.866 29.700 0.094 0.000 1.203 434 E HN 0.600 nan 8.360 nan 0.000 0.584 435 G N 1.267 110.115 108.800 0.080 0.000 2.498 435 G HA2 -0.325 3.635 3.960 0.001 0.000 0.229 435 G HA3 -0.325 3.635 3.960 0.001 0.000 0.229 435 G C -0.257 174.643 174.900 -0.000 0.000 1.156 435 G CA 0.848 45.952 45.100 0.007 0.000 0.680 435 G HN 0.303 nan 8.290 nan 0.000 0.512 436 Y N 0.195 120.309 120.300 -0.310 0.000 2.545 436 Y HA 0.925 5.476 4.550 0.001 0.000 0.348 436 Y C -0.468 175.379 175.900 -0.088 0.000 1.002 436 Y CA -2.808 55.177 58.100 -0.190 0.000 1.039 436 Y CB 1.365 39.664 38.460 -0.268 0.000 1.271 436 Y HN 0.493 nan 8.280 nan 0.000 0.467 437 Q N 1.531 121.316 119.800 -0.024 0.000 2.435 437 Q HA 0.874 5.214 4.340 0.001 0.000 0.282 437 Q C -2.132 173.854 176.000 -0.024 0.000 1.020 437 Q CA -0.329 55.416 55.803 -0.096 0.000 0.820 437 Q CB 2.553 31.277 28.738 -0.023 0.000 1.436 437 Q HN 1.274 nan 8.270 nan 0.000 0.395 438 A N 1.191 123.988 122.820 -0.037 0.000 2.549 438 A HA 0.814 5.135 4.320 0.001 0.000 0.297 438 A C -1.424 176.172 177.584 0.020 0.000 1.061 438 A CA -0.076 51.971 52.037 0.016 0.000 0.690 438 A CB 1.433 20.446 19.000 0.021 0.000 1.287 438 A HN 1.229 nan 8.150 nan 0.000 0.402 439 V N -0.728 119.216 119.914 0.049 0.000 2.709 439 V HA 1.039 5.160 4.120 0.001 0.000 0.308 439 V C 0.131 176.260 176.094 0.059 0.000 1.062 439 V CA 0.224 62.556 62.300 0.052 0.000 0.901 439 V CB 0.849 32.716 31.823 0.073 0.000 1.003 439 V HN 2.737 nan 8.190 nan 0.000 0.425 440 G N 2.554 111.385 108.800 0.051 0.000 2.359 440 G HA2 0.199 4.160 3.960 0.001 0.000 0.303 440 G HA3 0.199 4.160 3.960 0.001 0.000 0.303 440 G C 0.225 175.159 174.900 0.058 0.000 1.293 440 G CA -0.062 45.072 45.100 0.057 0.000 0.964 440 G HN 1.188 nan 8.290 nan 0.000 0.531 441 S N -0.624 115.114 115.700 0.064 0.000 2.392 441 S HA -0.023 4.447 4.470 0.001 0.000 0.232 441 S C 1.941 176.615 174.600 0.123 0.000 1.041 441 S CA 2.301 60.546 58.200 0.076 0.000 1.026 441 S CB -0.171 63.069 63.200 0.067 0.000 0.845 441 S HN 1.847 nan 8.310 nan 0.000 0.465 442 G N 0.509 109.399 108.800 0.151 0.000 3.863 442 G HA2 0.299 4.260 3.960 0.001 0.000 0.290 442 G HA3 0.299 4.260 3.960 0.001 0.000 0.290 442 G C 1.027 176.060 174.900 0.223 0.000 1.018 442 G CA 0.434 45.709 45.100 0.293 0.000 0.824 442 G HN 0.501 nan 8.290 nan 0.000 0.507 443 S N 0.440 116.200 115.700 0.101 0.000 2.368 443 S HA -0.112 4.358 4.470 0.001 0.000 0.225 443 S C 2.206 176.808 174.600 0.003 0.000 1.030 443 S CA 0.605 58.837 58.200 0.055 0.000 0.999 443 S CB -0.345 62.868 63.200 0.022 0.000 0.844 443 S HN 0.152 nan 8.310 nan 0.000 0.459 444 L N 0.162 121.334 121.223 -0.086 0.000 2.089 444 L HA -0.121 4.219 4.340 0.001 0.000 0.213 444 L C 2.168 178.890 176.870 -0.247 0.000 1.079 444 L CA 1.999 56.701 54.840 -0.230 0.000 0.758 444 L CB -1.194 40.626 42.059 -0.398 0.000 0.891 444 L HN 0.332 nan 8.230 nan 0.000 0.433 445 F N -0.440 119.515 119.950 0.009 0.000 2.118 445 F HA -0.016 4.512 4.527 0.001 0.000 0.293 445 F C 2.603 178.425 175.800 0.037 0.000 1.102 445 F CA 1.017 59.028 58.000 0.019 0.000 1.247 445 F CB -1.210 37.797 39.000 0.012 0.000 1.017 445 F HN 0.092 nan 8.300 nan 0.000 0.475 446 A N 0.799 123.758 122.820 0.232 0.000 1.859 446 A HA -0.275 4.045 4.320 0.001 0.000 0.218 446 A C 2.266 179.936 177.584 0.143 0.000 1.209 446 A CA 2.209 54.346 52.037 0.167 0.000 0.639 446 A CB -0.908 18.174 19.000 0.136 0.000 0.835 446 A HN 0.320 nan 8.150 nan 0.000 0.450 447 K N -0.650 119.788 120.400 0.062 0.000 2.127 447 K HA -0.165 4.156 4.320 0.001 0.000 0.208 447 K C 2.333 178.986 176.600 0.088 0.000 1.047 447 K CA 1.562 57.837 56.287 -0.021 0.000 0.927 447 K CB -0.289 32.109 32.500 -0.170 0.000 0.716 447 K HN 0.472 nan 8.250 nan 0.000 0.450 448 S N 0.260 116.011 115.700 0.084 0.000 2.446 448 S HA -0.069 4.401 4.470 0.001 0.000 0.225 448 S C 2.027 176.717 174.600 0.150 0.000 1.016 448 S CA 1.245 59.506 58.200 0.102 0.000 0.943 448 S CB -0.000 63.232 63.200 0.053 0.000 0.786 448 S HN 0.402 nan 8.310 nan 0.000 0.508 449 S N 1.038 116.840 115.700 0.170 0.000 2.356 449 S HA 0.037 4.508 4.470 0.001 0.000 0.219 449 S C 2.000 176.703 174.600 0.172 0.000 1.036 449 S CA 0.917 59.214 58.200 0.162 0.000 0.965 449 S CB -0.658 62.639 63.200 0.162 0.000 0.864 449 S HN 0.560 nan 8.310 nan 0.000 0.471 450 M N 1.279 121.008 119.600 0.215 0.000 2.419 450 M HA -0.133 4.347 4.480 0.001 0.000 0.260 450 M C 2.071 178.465 176.300 0.158 0.000 1.073 450 M CA 1.488 56.926 55.300 0.231 0.000 1.056 450 M CB -0.193 32.627 32.600 0.368 0.000 1.394 450 M HN 0.455 nan 8.290 nan 0.000 0.444 451 K N -0.014 120.560 120.400 0.290 0.000 2.057 451 K HA -0.169 4.152 4.320 0.001 0.000 0.206 451 K C 1.723 178.369 176.600 0.077 0.000 1.050 451 K CA 1.124 57.536 56.287 0.208 0.000 0.935 451 K CB 0.161 32.824 32.500 0.272 0.000 0.715 451 K HN 0.185 nan 8.250 nan 0.000 0.439 452 K N 0.724 121.182 120.400 0.097 0.000 2.062 452 K HA -0.026 4.294 4.320 0.001 0.000 0.205 452 K C 1.824 178.461 176.600 0.061 0.000 1.051 452 K CA 0.972 57.302 56.287 0.073 0.000 0.941 452 K CB -0.111 32.434 32.500 0.074 0.000 0.719 452 K HN 0.248 nan 8.250 nan 0.000 0.440 453 L N 0.308 121.575 121.223 0.073 0.000 2.645 453 L HA 0.062 4.402 4.340 0.001 0.000 0.234 453 L C 1.649 178.566 176.870 0.078 0.000 1.165 453 L CA -0.048 54.831 54.840 0.066 0.000 0.944 453 L CB -0.378 41.728 42.059 0.078 0.000 1.149 453 L HN -0.007 nan 8.230 nan 0.000 0.446 454 Y N 1.176 121.407 120.300 -0.114 0.000 2.314 454 Y HA -0.180 4.370 4.550 0.001 0.000 0.294 454 Y C 2.798 178.640 175.900 -0.096 0.000 1.119 454 Y CA 0.763 58.763 58.100 -0.167 0.000 1.179 454 Y CB -0.117 38.123 38.460 -0.366 0.000 1.025 454 Y HN 0.315 nan 8.280 nan 0.000 0.541 455 S N -0.087 115.549 115.700 -0.108 0.000 2.380 455 S HA -0.339 4.131 4.470 0.001 0.000 0.229 455 S C 1.748 176.249 174.600 -0.165 0.000 1.043 455 S CA 1.798 59.909 58.200 -0.148 0.000 1.038 455 S CB -0.837 62.328 63.200 -0.058 0.000 0.872 455 S HN 0.673 nan 8.310 nan 0.000 0.456 456 Q N 0.726 120.461 119.800 -0.109 0.000 2.439 456 Q HA 0.099 4.439 4.340 0.001 0.000 0.211 456 Q C -0.035 175.899 176.000 -0.111 0.000 0.978 456 Q CA 0.455 56.208 55.803 -0.084 0.000 0.897 456 Q CB -0.361 28.354 28.738 -0.039 0.000 0.956 456 Q HN 0.449 nan 8.270 nan 0.000 0.483 457 V N 0.838 120.637 119.914 -0.193 0.000 2.470 457 V HA -0.017 4.103 4.120 0.001 0.000 0.276 457 V C 0.819 176.824 176.094 -0.148 0.000 1.040 457 V CA 0.726 62.922 62.300 -0.173 0.000 1.008 457 V CB 1.288 32.964 31.823 -0.244 0.000 0.990 457 V HN 0.194 nan 8.190 nan 0.000 0.477 458 T N 2.461 116.966 114.554 -0.080 0.000 3.115 458 T HA 0.152 4.503 4.350 0.001 0.000 0.256 458 T C 0.190 174.887 174.700 -0.006 0.000 0.970 458 T CA 0.439 62.509 62.100 -0.050 0.000 1.010 458 T CB 0.364 69.200 68.868 -0.053 0.000 1.151 458 T HN 0.934 nan 8.240 nan 0.000 0.479 459 D N -1.094 119.268 120.400 -0.064 0.000 2.768 459 D HA 0.311 4.951 4.640 0.001 0.000 0.327 459 D C 1.249 177.242 176.300 -0.511 0.000 1.302 459 D CA -0.021 53.909 54.000 -0.117 0.000 0.897 459 D CB 0.771 41.525 40.800 -0.076 0.000 1.420 459 D HN 0.115 nan 8.370 nan 0.000 0.494 460 G N 0.474 108.814 108.800 -0.766 0.000 2.777 460 G HA2 -0.389 3.571 3.960 0.001 0.000 0.217 460 G HA3 -0.389 3.571 3.960 0.001 0.000 0.217 460 G C 1.035 175.636 174.900 -0.498 0.000 1.295 460 G CA 2.026 46.547 45.100 -0.965 0.000 0.800 460 G HN 0.679 nan 8.290 nan 0.000 0.637 461 D N -0.492 119.746 120.400 -0.269 0.000 2.158 461 D HA -0.148 4.493 4.640 0.001 0.000 0.197 461 D C 2.652 178.864 176.300 -0.146 0.000 0.995 461 D CA 1.686 55.587 54.000 -0.165 0.000 0.846 461 D CB -0.282 40.450 40.800 -0.113 0.000 0.941 461 D HN 0.262 nan 8.370 nan 0.000 0.456 462 S N -1.147 114.456 115.700 -0.162 0.000 2.351 462 S HA -0.116 4.355 4.470 0.001 0.000 0.220 462 S C 2.230 176.774 174.600 -0.093 0.000 1.035 462 S CA 1.945 60.077 58.200 -0.114 0.000 1.031 462 S CB -0.937 62.200 63.200 -0.106 0.000 0.928 462 S HN 0.385 nan 8.310 nan 0.000 0.433 463 G N 1.667 110.390 108.800 -0.128 0.000 2.446 463 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 463 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 463 G C 1.519 176.423 174.900 0.007 0.000 1.168 463 G CA 0.980 46.069 45.100 -0.020 0.000 0.771 463 G HN 0.531 nan 8.290 nan 0.000 0.551 464 L N 1.057 122.248 121.223 -0.054 0.000 2.081 464 L HA -0.193 4.148 4.340 0.001 0.000 0.212 464 L C 3.184 180.058 176.870 0.007 0.000 1.080 464 L CA 2.317 57.150 54.840 -0.012 0.000 0.754 464 L CB -0.216 41.815 42.059 -0.048 0.000 0.893 464 L HN 0.460 nan 8.230 nan 0.000 0.433 465 R N -1.259 119.233 120.500 -0.013 0.000 2.092 465 R HA -0.113 4.228 4.340 0.001 0.000 0.231 465 R C 1.797 178.115 176.300 0.030 0.000 1.119 465 R CA 1.732 57.830 56.100 -0.003 0.000 0.970 465 R CB -0.978 29.308 30.300 -0.023 0.000 0.864 465 R HN 0.246 nan 8.270 nan 0.000 0.440 466 V N 1.601 121.543 119.914 0.048 0.000 2.427 466 V HA -0.150 3.970 4.120 0.001 0.000 0.248 466 V C 2.752 178.914 176.094 0.112 0.000 1.051 466 V CA 1.712 64.063 62.300 0.084 0.000 1.048 466 V CB -0.705 31.184 31.823 0.110 0.000 0.666 466 V HN 0.572 nan 8.190 nan 0.000 0.456 467 A N 0.388 123.275 122.820 0.113 0.000 1.841 467 A HA -0.189 4.131 4.320 0.001 0.000 0.216 467 A C 2.365 180.018 177.584 0.115 0.000 1.199 467 A CA 2.318 54.429 52.037 0.123 0.000 0.621 467 A CB -0.951 18.119 19.000 0.116 0.000 0.835 467 A HN 0.321 nan 8.150 nan 0.000 0.445 468 V N 0.219 120.189 119.914 0.094 0.000 2.568 468 V HA -0.272 3.848 4.120 0.001 0.000 0.253 468 V C 2.454 178.628 176.094 0.132 0.000 1.072 468 V CA 2.370 64.732 62.300 0.104 0.000 1.084 468 V CB -0.823 31.043 31.823 0.071 0.000 0.676 468 V HN 0.765 nan 8.190 nan 0.000 0.469 469 E N 0.034 120.302 120.200 0.114 0.000 2.112 469 E HA -0.126 4.224 4.350 0.001 0.000 0.190 469 E C 2.268 178.982 176.600 0.189 0.000 0.979 469 E CA 0.989 57.471 56.400 0.137 0.000 0.814 469 E CB -0.162 29.590 29.700 0.087 0.000 0.762 469 E HN 0.578 nan 8.360 nan 0.000 0.460 470 A N 1.311 124.228 122.820 0.162 0.000 1.858 470 A HA -0.167 4.154 4.320 0.001 0.000 0.216 470 A C 2.184 179.860 177.584 0.155 0.000 1.190 470 A CA 1.177 53.312 52.037 0.164 0.000 0.617 470 A CB -0.834 18.264 19.000 0.162 0.000 0.827 470 A HN 0.306 nan 8.150 nan 0.000 0.443 471 L N -1.954 119.357 121.223 0.147 0.000 2.081 471 L HA -0.264 4.076 4.340 0.001 0.000 0.212 471 L C 2.632 179.577 176.870 0.124 0.000 1.080 471 L CA 2.187 57.103 54.840 0.126 0.000 0.754 471 L CB -0.757 41.376 42.059 0.124 0.000 0.893 471 L HN 0.650 nan 8.230 nan 0.000 0.433 472 Y N 0.955 121.289 120.300 0.056 0.000 2.163 472 Y HA -0.259 4.291 4.550 0.001 0.000 0.288 472 Y C 2.414 178.327 175.900 0.022 0.000 1.136 472 Y CA 1.698 59.822 58.100 0.040 0.000 1.147 472 Y CB -0.139 38.349 38.460 0.047 0.000 0.987 472 Y HN 0.168 nan 8.280 nan 0.000 0.509 473 D N 0.193 120.663 120.400 0.117 0.000 2.144 473 D HA -0.188 4.452 4.640 0.001 0.000 0.199 473 D C 2.214 178.473 176.300 -0.068 0.000 0.984 473 D CA 1.351 55.370 54.000 0.032 0.000 0.834 473 D CB -0.410 40.471 40.800 0.136 0.000 0.955 473 D HN 0.509 nan 8.370 nan 0.000 0.465 474 A N 1.366 124.183 122.820 -0.006 0.000 1.835 474 A HA -0.078 4.243 4.320 0.001 0.000 0.215 474 A C 2.355 179.840 177.584 -0.164 0.000 1.199 474 A CA 2.416 54.447 52.037 -0.009 0.000 0.615 474 A CB -1.008 18.041 19.000 0.080 0.000 0.838 474 A HN 0.225 nan 8.150 nan 0.000 0.444 475 A N -0.683 122.047 122.820 -0.150 0.000 2.139 475 A HA -0.209 4.111 4.320 0.001 0.000 0.221 475 A C 1.670 179.086 177.584 -0.279 0.000 1.159 475 A CA 2.199 54.123 52.037 -0.187 0.000 0.662 475 A CB -0.726 18.179 19.000 -0.159 0.000 0.796 475 A HN 0.567 nan 8.150 nan 0.000 0.463 476 D N -1.338 118.843 120.400 -0.366 0.000 2.347 476 D HA -0.028 4.612 4.640 0.001 0.000 0.215 476 D C 0.957 177.054 176.300 -0.338 0.000 0.976 476 D CA 1.028 54.808 54.000 -0.367 0.000 0.884 476 D CB 0.140 40.703 40.800 -0.395 0.000 0.915 476 D HN 0.408 nan 8.370 nan 0.000 0.526 477 D N -1.103 119.015 120.400 -0.470 0.000 2.403 477 D HA 0.010 4.650 4.640 0.001 0.000 0.280 477 D C -0.368 175.557 176.300 -0.624 0.000 1.091 477 D CA 0.039 53.622 54.000 -0.694 0.000 0.884 477 D CB 0.345 40.327 40.800 -1.364 0.000 1.427 477 D HN 0.092 nan 8.370 nan 0.000 0.504 478 D N 0.777 120.898 120.400 -0.465 0.000 2.443 478 D HA 0.071 4.712 4.640 0.001 0.000 0.221 478 D C 1.373 177.611 176.300 -0.103 0.000 1.097 478 D CA -0.112 53.795 54.000 -0.155 0.000 0.865 478 D CB 0.979 41.789 40.800 0.017 0.000 1.034 478 D HN -0.154 nan 8.370 nan 0.000 0.511 479 S N 2.588 118.242 115.700 -0.077 0.000 2.493 479 S HA -0.191 4.279 4.470 0.001 0.000 0.243 479 S C 1.584 176.163 174.600 -0.036 0.000 0.991 479 S CA 0.767 58.931 58.200 -0.060 0.000 0.957 479 S CB -0.108 63.066 63.200 -0.042 0.000 0.756 479 S HN 0.422 nan 8.310 nan 0.000 0.521 480 A N -0.065 122.745 122.820 -0.016 0.000 2.345 480 A HA 0.420 4.740 4.320 0.001 0.000 0.225 480 A C 1.819 179.404 177.584 0.001 0.000 1.243 480 A CA 0.394 52.430 52.037 -0.001 0.000 0.875 480 A CB -0.282 18.728 19.000 0.016 0.000 0.929 480 A HN 0.494 nan 8.150 nan 0.000 0.502 481 T N -0.663 113.883 114.554 -0.014 0.000 3.045 481 T HA 0.406 4.756 4.350 0.001 0.000 0.239 481 T C 1.002 175.690 174.700 -0.020 0.000 1.008 481 T CA 0.970 63.066 62.100 -0.006 0.000 1.143 481 T CB -0.058 68.809 68.868 -0.003 0.000 0.894 481 T HN 1.450 nan 8.240 nan 0.000 0.451 482 G N 1.469 110.241 108.800 -0.046 0.000 3.316 482 G HA2 0.146 4.106 3.960 0.001 0.000 0.445 482 G HA3 0.146 4.106 3.960 0.001 0.000 0.445 482 G C 0.191 175.067 174.900 -0.041 0.000 1.002 482 G CA -0.381 44.690 45.100 -0.048 0.000 0.818 482 G HN 0.641 nan 8.290 nan 0.000 0.404 483 G N 2.332 111.096 108.800 -0.061 0.000 2.494 483 G HA2 0.790 4.750 3.960 0.001 0.000 0.270 483 G HA3 0.790 4.750 3.960 0.001 0.000 0.270 483 G C -2.084 172.820 174.900 0.007 0.000 1.423 483 G CA -0.754 44.337 45.100 -0.015 0.000 1.055 483 G HN 0.648 nan 8.290 nan 0.000 0.536 484 P HA 0.210 nan 4.420 nan 0.000 0.276 484 P C -1.118 176.073 177.300 -0.182 0.000 1.253 484 P CA -0.159 62.922 63.100 -0.031 0.000 0.766 484 P CB 1.102 32.941 31.700 0.233 0.000 0.845 485 D N 3.139 123.315 120.400 -0.374 0.000 2.411 485 D HA 0.123 4.764 4.640 0.001 0.000 0.225 485 D C 0.905 176.975 176.300 -0.382 0.000 1.156 485 D CA -0.113 53.714 54.000 -0.288 0.000 0.874 485 D CB 0.279 40.948 40.800 -0.217 0.000 1.034 485 D HN 0.157 nan 8.370 nan 0.000 0.502 486 L N 2.941 124.044 121.223 -0.201 0.000 2.023 486 L HA -0.119 4.222 4.340 0.001 0.000 0.205 486 L C 2.445 179.280 176.870 -0.058 0.000 1.073 486 L CA 0.488 55.276 54.840 -0.087 0.000 0.745 486 L CB -0.536 41.545 42.059 0.037 0.000 0.900 486 L HN 0.300 nan 8.230 nan 0.000 0.435 487 V N -0.148 119.739 119.914 -0.046 0.000 2.428 487 V HA -0.349 3.771 4.120 0.001 0.000 0.255 487 V C 2.466 178.538 176.094 -0.037 0.000 1.080 487 V CA 2.183 64.465 62.300 -0.029 0.000 1.083 487 V CB -0.805 31.001 31.823 -0.028 0.000 0.665 487 V HN 0.453 nan 8.190 nan 0.000 0.461 488 R N -0.698 119.759 120.500 -0.072 0.000 2.307 488 R HA 0.305 4.645 4.340 0.001 0.000 0.200 488 R C 1.338 177.595 176.300 -0.072 0.000 0.893 488 R CA 0.690 56.752 56.100 -0.065 0.000 1.042 488 R CB 0.868 31.124 30.300 -0.073 0.000 1.059 488 R HN 0.585 nan 8.270 nan 0.000 0.530 489 G N 1.849 110.572 108.800 -0.129 0.000 2.248 489 G HA2 -0.169 3.792 3.960 0.001 0.000 0.252 489 G HA3 -0.169 3.792 3.960 0.001 0.000 0.252 489 G C -0.350 174.447 174.900 -0.171 0.000 1.085 489 G CA -0.145 44.906 45.100 -0.082 0.000 0.845 489 G HN 0.145 nan 8.290 nan 0.000 0.494 490 I N 0.053 120.345 120.570 -0.463 0.000 2.389 490 I HA 0.635 4.806 4.170 0.001 0.000 0.288 490 I C -0.262 175.513 176.117 -0.570 0.000 0.999 490 I CA -0.837 60.267 61.300 -0.326 0.000 1.129 490 I CB 1.091 38.979 38.000 -0.186 0.000 1.288 490 I HN 0.025 nan 8.210 nan 0.000 0.444 491 F N 5.859 125.816 119.950 0.011 0.000 2.577 491 F HA 0.551 5.079 4.527 0.000 0.000 0.318 491 F C -2.120 173.688 175.800 0.013 0.000 1.065 491 F CA -2.374 55.636 58.000 0.017 0.000 0.929 491 F CB 1.390 40.398 39.000 0.014 0.000 1.237 491 F HN 0.228 nan 8.300 nan 0.000 0.468 492 P HA 0.079 nan 4.420 nan 0.000 0.266 492 P C -0.308 177.052 177.300 0.100 0.000 1.193 492 P CA -0.112 63.060 63.100 0.120 0.000 0.770 492 P CB 0.332 32.107 31.700 0.124 0.000 0.836 493 T N -0.437 114.149 114.554 0.052 0.000 2.899 493 T HA 0.741 5.091 4.350 0.001 0.000 0.284 493 T C -0.292 174.425 174.700 0.029 0.000 1.004 493 T CA -0.678 61.438 62.100 0.026 0.000 1.043 493 T CB 1.153 70.008 68.868 -0.022 0.000 1.013 493 T HN 0.474 nan 8.240 nan 0.000 0.518 494 A N 0.923 123.757 122.820 0.023 0.000 2.572 494 A HA 0.740 5.060 4.320 0.001 0.000 0.295 494 A C -1.209 176.393 177.584 0.030 0.000 1.072 494 A CA -0.817 51.242 52.037 0.036 0.000 0.691 494 A CB 1.861 20.886 19.000 0.041 0.000 1.291 494 A HN 0.915 nan 8.150 nan 0.000 0.404 495 V N 2.015 121.959 119.914 0.051 0.000 2.760 495 V HA 0.506 4.627 4.120 0.001 0.000 0.309 495 V C -0.684 175.459 176.094 0.082 0.000 1.077 495 V CA -0.266 62.066 62.300 0.053 0.000 0.910 495 V CB 1.774 33.631 31.823 0.056 0.000 1.008 495 V HN 0.767 nan 8.190 nan 0.000 0.424 496 I N 4.997 125.612 120.570 0.076 0.000 2.562 496 I HA 0.597 4.767 4.170 0.001 0.000 0.301 496 I C -0.864 175.310 176.117 0.096 0.000 1.003 496 I CA -0.736 60.637 61.300 0.121 0.000 1.127 496 I CB 2.098 40.170 38.000 0.121 0.000 1.304 496 I HN 0.415 nan 8.210 nan 0.000 0.446 497 I N 4.030 124.677 120.570 0.129 0.000 2.478 497 I HA 0.375 4.545 4.170 0.001 0.000 0.287 497 I C -1.290 174.828 176.117 0.001 0.000 1.042 497 I CA -0.562 60.779 61.300 0.068 0.000 1.067 497 I CB 1.787 39.869 38.000 0.136 0.000 1.233 497 I HN 0.565 nan 8.210 nan 0.000 0.431 498 D N 4.612 124.908 120.400 -0.173 0.000 2.714 498 D HA 0.487 5.127 4.640 0.001 0.000 0.278 498 D C 0.858 176.656 176.300 -0.836 0.000 1.102 498 D CA -0.657 53.079 54.000 -0.439 0.000 1.108 498 D CB 1.061 41.793 40.800 -0.114 0.000 1.444 498 D HN 0.390 nan 8.370 nan 0.000 0.568 499 A N -0.298 121.990 122.820 -0.887 0.000 2.042 499 A HA -0.222 4.098 4.320 0.001 0.000 0.222 499 A C 1.462 178.999 177.584 -0.079 0.000 1.167 499 A CA 1.999 53.723 52.037 -0.522 0.000 0.649 499 A CB -0.822 18.099 19.000 -0.132 0.000 0.809 499 A HN 0.546 nan 8.150 nan 0.000 0.457 500 D N -1.298 119.043 120.400 -0.099 0.000 2.194 500 D HA 0.310 4.950 4.640 0.001 0.000 0.204 500 D C 1.177 177.410 176.300 -0.111 0.000 0.964 500 D CA 1.577 55.551 54.000 -0.044 0.000 0.846 500 D CB 0.208 40.977 40.800 -0.052 0.000 0.962 500 D HN 0.602 nan 8.370 nan 0.000 0.490 501 G N -0.934 107.739 108.800 -0.212 0.000 2.356 501 G HA2 0.418 4.378 3.960 0.001 0.000 0.288 501 G HA3 0.418 4.378 3.960 0.001 0.000 0.288 501 G C -1.725 173.006 174.900 -0.281 0.000 1.302 501 G CA -0.212 44.602 45.100 -0.476 0.000 0.887 501 G HN 0.251 nan 8.290 nan 0.000 0.521 502 A N -0.780 121.883 122.820 -0.260 0.000 2.303 502 A HA 0.872 5.192 4.320 0.001 0.000 0.320 502 A C -0.491 177.048 177.584 -0.075 0.000 1.192 502 A CA -0.550 51.424 52.037 -0.105 0.000 0.821 502 A CB 1.610 20.576 19.000 -0.057 0.000 1.188 502 A HN 1.752 nan 8.150 nan 0.000 0.492 503 V N 2.304 122.198 119.914 -0.034 0.000 2.841 503 V HA 0.279 4.399 4.120 0.001 0.000 0.310 503 V C -0.855 175.236 176.094 -0.005 0.000 1.090 503 V CA -1.053 61.232 62.300 -0.025 0.000 0.930 503 V CB 2.223 34.027 31.823 -0.031 0.000 1.014 503 V HN 0.922 nan 8.190 nan 0.000 0.425 504 D N 2.297 122.693 120.400 -0.006 0.000 2.450 504 D HA 0.147 4.787 4.640 0.001 0.000 0.247 504 D C -0.111 176.186 176.300 -0.004 0.000 1.162 504 D CA 0.232 54.230 54.000 -0.002 0.000 0.879 504 D CB 1.812 42.608 40.800 -0.006 0.000 1.163 504 D HN 0.230 nan 8.370 nan 0.000 0.472 505 V N 5.417 125.331 119.914 -0.000 0.000 2.470 505 V HA 0.110 4.231 4.120 0.001 0.000 0.276 505 V C -1.848 174.239 176.094 -0.012 0.000 1.040 505 V CA -1.272 61.023 62.300 -0.007 0.000 1.008 505 V CB 0.702 32.523 31.823 -0.003 0.000 0.990 505 V HN 0.379 nan 8.190 nan 0.000 0.477 506 P HA 0.135 nan 4.420 nan 0.000 0.271 506 P C 0.903 178.183 177.300 -0.034 0.000 1.216 506 P CA -0.363 62.724 63.100 -0.021 0.000 0.771 506 P CB 0.504 32.188 31.700 -0.026 0.000 0.864 507 E N 1.091 121.278 120.200 -0.022 0.000 2.219 507 E HA -0.227 4.123 4.350 0.001 0.000 0.198 507 E C 1.085 177.603 176.600 -0.137 0.000 0.998 507 E CA 1.532 57.908 56.400 -0.041 0.000 0.818 507 E CB -0.722 29.000 29.700 0.035 0.000 0.741 507 E HN 0.299 nan 8.360 nan 0.000 0.477 508 S N 1.565 117.203 115.700 -0.103 0.000 2.404 508 S HA -0.303 4.168 4.470 0.001 0.000 0.230 508 S C 1.970 176.479 174.600 -0.152 0.000 1.046 508 S CA 1.797 59.924 58.200 -0.122 0.000 1.135 508 S CB -0.511 62.645 63.200 -0.073 0.000 1.056 508 S HN 0.341 nan 8.310 nan 0.000 0.426 509 R N 0.748 121.181 120.500 -0.112 0.000 2.193 509 R HA 0.044 4.384 4.340 0.001 0.000 0.229 509 R C 2.103 178.324 176.300 -0.132 0.000 1.110 509 R CA 0.929 56.965 56.100 -0.108 0.000 0.988 509 R CB -0.309 29.945 30.300 -0.076 0.000 0.871 509 R HN 0.472 nan 8.270 nan 0.000 0.458 510 I N -0.068 120.411 120.570 -0.151 0.000 2.235 510 I HA -0.157 4.013 4.170 0.001 0.000 0.241 510 I C 2.514 178.433 176.117 -0.329 0.000 1.085 510 I CA 1.062 62.266 61.300 -0.160 0.000 1.378 510 I CB -0.468 37.483 38.000 -0.082 0.000 1.076 510 I HN 0.196 nan 8.210 nan 0.000 0.415 511 A N 0.535 122.969 122.820 -0.644 0.000 1.892 511 A HA -0.309 4.011 4.320 0.001 0.000 0.218 511 A C 2.309 179.547 177.584 -0.576 0.000 1.188 511 A CA 2.251 53.535 52.037 -1.254 0.000 0.631 511 A CB -0.824 17.379 19.000 -1.329 0.000 0.822 511 A HN 0.535 nan 8.150 nan 0.000 0.447 512 E N -0.324 119.671 120.200 -0.342 0.000 2.023 512 E HA -0.219 4.132 4.350 0.001 0.000 0.196 512 E C 2.020 178.529 176.600 -0.153 0.000 1.003 512 E CA 1.412 57.697 56.400 -0.193 0.000 0.809 512 E CB -0.287 29.327 29.700 -0.143 0.000 0.755 512 E HN 0.583 nan 8.360 nan 0.000 0.449 513 L N 0.440 121.576 121.223 -0.144 0.000 2.043 513 L HA -0.264 4.076 4.340 0.001 0.000 0.212 513 L C 2.649 179.465 176.870 -0.090 0.000 1.075 513 L CA 1.379 56.159 54.840 -0.101 0.000 0.752 513 L CB -0.441 41.570 42.059 -0.079 0.000 0.891 513 L HN 0.296 nan 8.230 nan 0.000 0.432 514 A N -0.137 122.625 122.820 -0.097 0.000 1.873 514 A HA -0.258 4.063 4.320 0.001 0.000 0.218 514 A C 2.313 179.867 177.584 -0.051 0.000 1.193 514 A CA 1.853 53.877 52.037 -0.021 0.000 0.629 514 A CB -0.569 18.508 19.000 0.129 0.000 0.826 514 A HN 0.376 nan 8.150 nan 0.000 0.447 515 R N -0.647 119.824 120.500 -0.048 0.000 2.096 515 R HA -0.086 4.254 4.340 0.001 0.000 0.235 515 R C 2.509 178.768 176.300 -0.069 0.000 1.127 515 R CA 1.073 57.152 56.100 -0.036 0.000 0.968 515 R CB -0.605 29.680 30.300 -0.026 0.000 0.861 515 R HN 0.541 nan 8.270 nan 0.000 0.440 516 A N 2.127 124.900 122.820 -0.079 0.000 1.869 516 A HA -0.215 4.105 4.320 0.001 0.000 0.218 516 A C 2.116 179.638 177.584 -0.102 0.000 1.203 516 A CA 1.745 53.735 52.037 -0.078 0.000 0.638 516 A CB -0.553 18.404 19.000 -0.073 0.000 0.831 516 A HN 0.140 nan 8.150 nan 0.000 0.450 517 I N -0.147 120.337 120.570 -0.144 0.000 2.286 517 I HA -0.219 3.952 4.170 0.001 0.000 0.248 517 I C 2.432 178.361 176.117 -0.314 0.000 1.115 517 I CA 1.311 62.475 61.300 -0.226 0.000 1.392 517 I CB -1.486 36.332 38.000 -0.304 0.000 1.065 517 I HN 0.335 nan 8.210 nan 0.000 0.418 518 I N 0.959 121.347 120.570 -0.303 0.000 2.202 518 I HA -0.239 3.932 4.170 0.001 0.000 0.242 518 I C 2.540 178.593 176.117 -0.105 0.000 1.091 518 I CA 1.326 62.485 61.300 -0.235 0.000 1.368 518 I CB -0.398 37.537 38.000 -0.108 0.000 1.058 518 I HN 0.211 nan 8.210 nan 0.000 0.410 519 E N 0.889 121.042 120.200 -0.077 0.000 2.028 519 E HA -0.193 4.157 4.350 0.001 0.000 0.191 519 E C 2.333 178.908 176.600 -0.042 0.000 0.988 519 E CA 1.783 58.157 56.400 -0.044 0.000 0.799 519 E CB -0.148 29.531 29.700 -0.035 0.000 0.755 519 E HN 0.511 nan 8.360 nan 0.000 0.447 520 S N 1.078 116.745 115.700 -0.055 0.000 2.387 520 S HA -0.225 4.245 4.470 0.001 0.000 0.230 520 S C 1.965 176.547 174.600 -0.030 0.000 1.035 520 S CA 1.084 59.259 58.200 -0.041 0.000 1.014 520 S CB -0.291 62.881 63.200 -0.048 0.000 0.836 520 S HN 0.142 nan 8.310 nan 0.000 0.466 521 R N 0.969 121.443 120.500 -0.043 0.000 2.115 521 R HA 0.151 4.491 4.340 0.001 0.000 0.226 521 R C 1.783 178.088 176.300 0.008 0.000 1.100 521 R CA 0.735 56.830 56.100 -0.008 0.000 0.980 521 R CB -0.423 29.878 30.300 0.001 0.000 0.875 521 R HN 0.480 nan 8.270 nan 0.000 0.445 522 S N 0.000 115.699 115.700 -0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 0.001 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 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517