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_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 0.000 174.737 174.700 0.062 0.000 1.109 301 T CA 0.000 62.128 62.100 0.046 0.000 1.349 301 T CB 0.000 68.897 68.868 0.048 0.000 0.612 302 T N 2.581 117.173 114.554 0.064 0.000 3.071 302 T HA 0.664 5.013 4.350 -0.000 0.000 0.311 302 T C -0.942 173.806 174.700 0.079 0.000 1.042 302 T CA -0.529 61.618 62.100 0.078 0.000 1.028 302 T CB 0.882 69.802 68.868 0.087 0.000 1.068 302 T HN 0.510 nan 8.240 nan 0.000 0.451 303 I N 3.192 123.815 120.570 0.089 0.000 2.466 303 I HA 0.645 4.815 4.170 -0.000 0.000 0.289 303 I C -0.217 175.964 176.117 0.107 0.000 1.026 303 I CA -1.218 60.140 61.300 0.096 0.000 1.078 303 I CB 1.975 40.038 38.000 0.105 0.000 1.249 303 I HN 0.454 nan 8.210 nan 0.000 0.429 304 V N 2.741 122.721 119.914 0.110 0.000 2.960 304 V HA 1.038 5.157 4.120 -0.000 0.000 0.315 304 V C -0.466 175.710 176.094 0.135 0.000 1.087 304 V CA -0.548 61.825 62.300 0.121 0.000 0.982 304 V CB 1.767 33.654 31.823 0.107 0.000 1.039 304 V HN 0.841 nan 8.190 nan 0.000 0.437 305 A N 3.814 126.727 122.820 0.154 0.000 2.520 305 A HA 0.953 5.273 4.320 -0.000 0.000 0.298 305 A C -1.201 176.496 177.584 0.189 0.000 1.051 305 A CA -0.513 51.624 52.037 0.165 0.000 0.690 305 A CB 1.677 20.773 19.000 0.160 0.000 1.281 305 A HN 2.261 nan 8.150 nan 0.000 0.402 306 L N -1.228 120.122 121.223 0.211 0.000 2.465 306 L HA 0.814 5.154 4.340 -0.000 0.000 0.257 306 L C -0.884 176.158 176.870 0.286 0.000 0.988 306 L CA -0.906 54.089 54.840 0.257 0.000 0.827 306 L CB 1.458 43.705 42.059 0.314 0.000 1.397 306 L HN 0.501 nan 8.230 nan 0.000 0.410 307 K N 1.426 122.005 120.400 0.297 0.000 2.159 307 K HA 0.692 5.012 4.320 -0.000 0.000 0.266 307 K C -1.477 175.322 176.600 0.332 0.000 0.975 307 K CA -0.497 55.924 56.287 0.222 0.000 0.865 307 K CB 1.565 34.137 32.500 0.120 0.000 1.087 307 K HN 0.728 nan 8.250 nan 0.000 0.446 308 Y N -0.602 119.798 120.300 0.167 0.000 2.605 308 Y HA 0.556 5.106 4.550 -0.000 0.000 0.343 308 Y C -2.888 173.063 175.900 0.086 0.000 1.036 308 Y CA -3.728 54.437 58.100 0.109 0.000 1.065 308 Y CB 0.359 38.867 38.460 0.079 0.000 1.288 308 Y HN 0.390 nan 8.280 nan 0.000 0.481 309 P HA 0.165 nan 4.420 nan 0.000 0.257 309 P C 0.670 177.992 177.300 0.037 0.000 1.189 309 P CA 2.344 65.497 63.100 0.089 0.000 0.780 309 P CB 0.296 32.072 31.700 0.127 0.000 0.772 310 G N 2.131 110.885 108.800 -0.076 0.000 2.176 310 G HA2 0.014 3.974 3.960 -0.000 0.000 0.232 310 G HA3 0.014 3.974 3.960 -0.000 0.000 0.232 310 G C 0.360 175.166 174.900 -0.157 0.000 0.986 310 G CA -0.250 44.835 45.100 -0.024 0.000 0.643 310 G HN 0.946 nan 8.290 nan 0.000 0.522 311 G N -2.232 106.161 108.800 -0.679 0.000 2.435 311 G HA2 0.660 4.620 3.960 -0.000 0.000 0.296 311 G HA3 0.660 4.620 3.960 -0.000 0.000 0.296 311 G C -1.479 173.051 174.900 -0.617 0.000 1.240 311 G CA 0.463 45.232 45.100 -0.553 0.000 0.872 311 G HN 1.596 nan 8.290 nan 0.000 0.480 312 V N -1.184 118.642 119.914 -0.147 0.000 3.120 312 V HA 0.814 4.934 4.120 -0.000 0.000 0.303 312 V C -1.331 174.948 176.094 0.308 0.000 1.238 312 V CA -0.421 61.942 62.300 0.105 0.000 1.008 312 V CB 1.935 33.811 31.823 0.090 0.000 1.064 312 V HN 1.627 nan 8.190 nan 0.000 0.434 313 V N 6.761 126.859 119.914 0.308 0.000 2.789 313 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 313 V C -0.834 175.372 176.094 0.187 0.000 1.073 313 V CA -0.493 61.954 62.300 0.244 0.000 0.921 313 V CB 1.888 33.844 31.823 0.222 0.000 1.009 313 V HN 1.055 nan 8.190 nan 0.000 0.426 314 M N 6.144 125.835 119.600 0.152 0.000 2.393 314 M HA 0.890 5.370 4.480 -0.000 0.000 0.299 314 M C -1.137 175.229 176.300 0.109 0.000 1.103 314 M CA -0.378 55.005 55.300 0.137 0.000 0.910 314 M CB 1.892 34.578 32.600 0.144 0.000 1.659 314 M HN 0.972 nan 8.290 nan 0.000 0.445 315 A N 2.894 125.775 122.820 0.101 0.000 2.475 315 A HA 0.957 5.276 4.320 -0.000 0.000 0.301 315 A C -0.852 176.780 177.584 0.079 0.000 1.059 315 A CA -0.462 51.624 52.037 0.082 0.000 0.710 315 A CB 1.872 20.922 19.000 0.082 0.000 1.288 315 A HN 0.971 nan 8.150 nan 0.000 0.408 316 G N 0.835 109.673 108.800 0.062 0.000 2.612 316 G HA2 0.586 4.546 3.960 -0.000 0.000 0.298 316 G HA3 0.586 4.546 3.960 -0.000 0.000 0.298 316 G C -0.923 174.006 174.900 0.048 0.000 1.336 316 G CA -0.318 44.816 45.100 0.057 0.000 0.953 316 G HN 0.879 nan 8.290 nan 0.000 0.482 317 D N -0.406 120.021 120.400 0.046 0.000 2.414 317 D HA 0.225 4.865 4.640 -0.000 0.000 0.259 317 D C 0.133 176.443 176.300 0.017 0.000 1.269 317 D CA -0.529 53.492 54.000 0.034 0.000 1.028 317 D CB 1.302 42.118 40.800 0.028 0.000 1.093 317 D HN 0.230 nan 8.370 nan 0.000 0.545 318 R N -0.765 119.737 120.500 0.003 0.000 2.508 318 R HA 0.150 4.489 4.340 -0.000 0.000 0.300 318 R C 0.512 176.805 176.300 -0.012 0.000 0.970 318 R CA -0.445 55.650 56.100 -0.008 0.000 1.102 318 R CB -0.135 30.154 30.300 -0.019 0.000 1.246 318 R HN 0.475 nan 8.270 nan 0.000 0.539 319 R N 1.856 122.351 120.500 -0.009 0.000 2.410 319 R HA 0.230 4.570 4.340 -0.000 0.000 0.288 319 R C -0.431 175.867 176.300 -0.002 0.000 1.051 319 R CA 0.095 56.188 56.100 -0.011 0.000 1.021 319 R CB 0.792 31.083 30.300 -0.015 0.000 1.032 319 R HN 0.066 nan 8.270 nan 0.000 0.481 320 S N 1.790 117.487 115.700 -0.005 0.000 2.526 320 S HA 0.621 5.091 4.470 -0.000 0.000 0.293 320 S C -0.640 173.958 174.600 -0.004 0.000 1.092 320 S CA -0.607 57.593 58.200 -0.000 0.000 0.980 320 S CB 2.061 65.262 63.200 0.002 0.000 1.048 320 S HN 0.741 nan 8.310 nan 0.000 0.483 321 T N -0.364 114.189 114.554 -0.002 0.000 2.887 321 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 321 T C -1.371 173.327 174.700 -0.003 0.000 1.087 321 T CA -0.874 61.224 62.100 -0.004 0.000 1.009 321 T CB 1.663 70.529 68.868 -0.003 0.000 1.203 321 T HN 0.696 nan 8.240 nan 0.000 0.518 322 Q N 0.791 120.589 119.800 -0.004 0.000 2.444 322 Q HA 0.503 4.842 4.340 -0.000 0.000 0.251 322 Q C 0.574 176.572 176.000 -0.004 0.000 0.939 322 Q CA -0.508 55.292 55.803 -0.004 0.000 0.740 322 Q CB 1.454 30.189 28.738 -0.005 0.000 1.308 322 Q HN 1.377 nan 8.270 nan 0.000 0.461 323 G N 3.174 111.972 108.800 -0.002 0.000 2.556 323 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.283 323 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.283 323 G C 0.520 175.419 174.900 -0.002 0.000 1.177 323 G CA 0.351 45.450 45.100 -0.002 0.000 0.978 323 G HN 0.602 nan 8.290 nan 0.000 0.554 324 N N 0.788 119.486 118.700 -0.004 0.000 2.463 324 N HA 0.095 4.834 4.740 -0.000 0.000 0.181 324 N C 1.177 176.682 175.510 -0.008 0.000 1.078 324 N CA 0.601 53.648 53.050 -0.006 0.000 0.902 324 N CB -0.094 38.390 38.487 -0.006 0.000 0.970 324 N HN 0.536 nan 8.380 nan 0.000 0.451 325 M N 0.951 120.546 119.600 -0.008 0.000 2.211 325 M HA 0.233 4.713 4.480 -0.000 0.000 0.356 325 M C 0.083 176.376 176.300 -0.011 0.000 1.216 325 M CA -0.072 55.222 55.300 -0.010 0.000 1.134 325 M CB 1.358 33.953 32.600 -0.008 0.000 1.564 325 M HN -0.200 nan 8.290 nan 0.000 0.463 326 I N 2.564 123.126 120.570 -0.014 0.000 2.363 326 I HA 0.011 4.181 4.170 -0.000 0.000 0.292 326 I C 0.997 177.105 176.117 -0.014 0.000 1.075 326 I CA 0.074 61.365 61.300 -0.016 0.000 1.333 326 I CB 0.787 38.774 38.000 -0.021 0.000 1.415 326 I HN 0.831 nan 8.210 nan 0.000 0.502 327 S N 3.390 119.084 115.700 -0.011 0.000 2.524 327 S HA 0.355 4.824 4.470 -0.000 0.000 0.215 327 S C 0.588 175.183 174.600 -0.009 0.000 0.986 327 S CA -0.158 58.036 58.200 -0.009 0.000 0.911 327 S CB 0.644 63.840 63.200 -0.007 0.000 0.805 327 S HN 0.701 nan 8.310 nan 0.000 0.501 328 G N 0.341 109.134 108.800 -0.011 0.000 2.742 328 G HA2 0.592 4.551 3.960 -0.000 0.000 0.296 328 G HA3 0.592 4.551 3.960 -0.000 0.000 0.296 328 G C -0.422 174.467 174.900 -0.018 0.000 1.436 328 G CA -0.990 44.103 45.100 -0.012 0.000 0.928 328 G HN 0.114 nan 8.290 nan 0.000 0.520 329 R N -0.345 120.142 120.500 -0.022 0.000 2.531 329 R HA 0.196 4.535 4.340 -0.000 0.000 0.316 329 R C -0.175 176.105 176.300 -0.034 0.000 0.955 329 R CA 0.396 56.476 56.100 -0.033 0.000 1.120 329 R CB 1.027 31.302 30.300 -0.043 0.000 1.361 329 R HN 0.580 nan 8.270 nan 0.000 0.534 330 D N -0.754 119.633 120.400 -0.022 0.000 2.636 330 D HA 0.073 4.713 4.640 -0.000 0.000 0.270 330 D C -0.103 176.189 176.300 -0.013 0.000 1.430 330 D CA -0.340 53.649 54.000 -0.018 0.000 0.796 330 D CB 0.331 41.122 40.800 -0.015 0.000 1.117 330 D HN -0.247 nan 8.370 nan 0.000 0.480 331 V N 0.908 120.815 119.914 -0.011 0.000 2.740 331 V HA 0.156 4.276 4.120 -0.000 0.000 0.303 331 V C 0.786 176.863 176.094 -0.027 0.000 1.054 331 V CA -0.092 62.203 62.300 -0.008 0.000 1.106 331 V CB 0.630 32.455 31.823 0.004 0.000 0.957 331 V HN 0.181 nan 8.190 nan 0.000 0.486 332 R N 3.562 124.027 120.500 -0.057 0.000 2.295 332 R HA 0.411 4.751 4.340 -0.000 0.000 0.324 332 R C 0.233 176.408 176.300 -0.210 0.000 0.968 332 R CA -0.510 55.507 56.100 -0.139 0.000 0.837 332 R CB 1.385 31.571 30.300 -0.190 0.000 1.133 332 R HN 0.644 nan 8.270 nan 0.000 0.450 333 K N 1.040 121.345 120.400 -0.158 0.000 2.373 333 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 333 K C -0.118 176.438 176.600 -0.073 0.000 1.054 333 K CA 0.148 56.397 56.287 -0.063 0.000 1.065 333 K CB 1.205 33.724 32.500 0.031 0.000 0.886 333 K HN 0.193 nan 8.250 nan 0.000 0.546 334 V N 2.078 121.866 119.914 -0.211 0.000 2.384 334 V HA 0.320 4.440 4.120 -0.000 0.000 0.287 334 V C -1.044 174.913 176.094 -0.228 0.000 1.020 334 V CA -0.805 61.446 62.300 -0.081 0.000 0.850 334 V CB 0.509 32.330 31.823 -0.003 0.000 0.987 334 V HN 0.063 nan 8.190 nan 0.000 0.436 335 Y N 3.749 124.097 120.300 0.081 0.000 2.446 335 Y HA 0.589 5.139 4.550 -0.000 0.000 0.345 335 Y C 0.264 176.213 175.900 0.082 0.000 0.984 335 Y CA -0.921 57.224 58.100 0.076 0.000 1.058 335 Y CB 1.858 40.367 38.460 0.082 0.000 1.220 335 Y HN 0.439 nan 8.280 nan 0.000 0.455 336 I N 2.808 123.507 120.570 0.215 0.000 2.363 336 I HA 0.034 4.203 4.170 -0.000 0.000 0.292 336 I C 0.809 177.016 176.117 0.149 0.000 1.075 336 I CA 0.162 61.549 61.300 0.145 0.000 1.333 336 I CB 0.947 38.996 38.000 0.081 0.000 1.415 336 I HN 0.853 nan 8.210 nan 0.000 0.502 337 T N 0.502 115.141 114.554 0.141 0.000 3.057 337 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 337 T C 0.165 174.867 174.700 0.002 0.000 1.094 337 T CA 0.041 62.190 62.100 0.083 0.000 1.088 337 T CB -0.087 68.859 68.868 0.131 0.000 0.934 337 T HN 0.724 nan 8.240 nan 0.000 0.497 338 D N -0.666 119.749 120.400 0.026 0.000 2.792 338 D HA 0.136 4.775 4.640 -0.000 0.000 0.335 338 D C -0.448 175.848 176.300 -0.006 0.000 1.353 338 D CA -0.641 53.363 54.000 0.008 0.000 0.839 338 D CB 0.141 40.943 40.800 0.004 0.000 1.396 338 D HN -0.220 nan 8.370 nan 0.000 0.479 339 D N -1.113 119.257 120.400 -0.049 0.000 2.221 339 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 339 D C 0.326 176.312 176.300 -0.522 0.000 0.982 339 D CA 1.447 55.290 54.000 -0.263 0.000 0.857 339 D CB 0.072 40.685 40.800 -0.312 0.000 0.934 339 D HN 0.357 nan 8.370 nan 0.000 0.475 340 Y N -0.611 119.735 120.300 0.076 0.000 2.682 340 Y HA 0.166 4.716 4.550 -0.000 0.000 0.251 340 Y C 0.434 176.433 175.900 0.165 0.000 1.172 340 Y CA -0.391 57.776 58.100 0.112 0.000 1.186 340 Y CB 0.730 39.266 38.460 0.126 0.000 1.216 340 Y HN -0.198 nan 8.280 nan 0.000 0.540 341 T N -1.838 112.854 114.554 0.229 0.000 2.900 341 T HA 0.910 5.260 4.350 -0.000 0.000 0.303 341 T C -0.851 173.975 174.700 0.209 0.000 1.142 341 T CA -0.809 61.452 62.100 0.268 0.000 1.007 341 T CB 2.148 71.204 68.868 0.312 0.000 1.156 341 T HN 0.070 nan 8.240 nan 0.000 0.490 342 A N 1.339 124.299 122.820 0.233 0.000 2.475 342 A HA 0.850 5.170 4.320 -0.000 0.000 0.301 342 A C -0.350 177.378 177.584 0.240 0.000 1.059 342 A CA -0.900 51.267 52.037 0.216 0.000 0.710 342 A CB 1.808 20.915 19.000 0.178 0.000 1.288 342 A HN 0.938 nan 8.150 nan 0.000 0.408 343 T N 0.887 115.593 114.554 0.254 0.000 2.824 343 T HA 0.676 5.025 4.350 -0.000 0.000 0.282 343 T C 0.062 174.918 174.700 0.260 0.000 0.993 343 T CA -0.128 62.107 62.100 0.226 0.000 0.967 343 T CB 1.756 70.738 68.868 0.189 0.000 0.960 343 T HN 1.167 nan 8.240 nan 0.000 0.441 344 G N 2.353 111.274 108.800 0.202 0.000 2.470 344 G HA2 0.736 4.695 3.960 -0.000 0.000 0.320 344 G HA3 0.736 4.695 3.960 -0.000 0.000 0.320 344 G C -0.887 174.118 174.900 0.175 0.000 1.245 344 G CA -0.666 44.551 45.100 0.194 0.000 0.935 344 G HN 0.737 nan 8.290 nan 0.000 0.476 345 I N 1.193 121.876 120.570 0.187 0.000 2.545 345 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 345 I C 0.251 176.437 176.117 0.115 0.000 1.040 345 I CA -1.044 60.345 61.300 0.149 0.000 1.068 345 I CB 2.201 40.294 38.000 0.154 0.000 1.251 345 I HN 0.585 nan 8.210 nan 0.000 0.424 346 A N 3.543 126.420 122.820 0.095 0.000 2.313 346 A HA 1.019 5.339 4.320 -0.000 0.000 0.323 346 A C 0.191 177.802 177.584 0.045 0.000 1.133 346 A CA 0.012 52.092 52.037 0.070 0.000 0.847 346 A CB 1.424 20.468 19.000 0.074 0.000 1.308 346 A HN 1.249 nan 8.150 nan 0.000 0.475 347 G N -0.994 107.822 108.800 0.028 0.000 2.416 347 G HA2 0.112 4.072 3.960 -0.000 0.000 0.203 347 G HA3 0.112 4.072 3.960 -0.000 0.000 0.203 347 G C -0.102 174.787 174.900 -0.018 0.000 1.227 347 G CA -0.229 44.872 45.100 0.003 0.000 1.041 347 G HN 1.419 nan 8.290 nan 0.000 0.546 348 T N 1.888 116.413 114.554 -0.048 0.000 2.793 348 T HA 0.439 4.788 4.350 -0.000 0.000 0.289 348 T C 1.835 176.494 174.700 -0.068 0.000 0.956 348 T CA 1.142 63.206 62.100 -0.060 0.000 1.177 348 T CB 1.073 69.890 68.868 -0.085 0.000 0.897 348 T HN 1.718 nan 8.240 nan 0.000 0.533 349 A N 4.200 126.997 122.820 -0.038 0.000 1.892 349 A HA -0.058 4.261 4.320 -0.000 0.000 0.218 349 A C 2.568 180.123 177.584 -0.048 0.000 1.188 349 A CA 1.876 53.898 52.037 -0.025 0.000 0.631 349 A CB -1.076 17.921 19.000 -0.006 0.000 0.822 349 A HN 0.939 nan 8.150 nan 0.000 0.447 350 A N -0.707 122.076 122.820 -0.062 0.000 1.902 350 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 350 A C 2.243 179.745 177.584 -0.136 0.000 1.181 350 A CA 1.922 53.914 52.037 -0.074 0.000 0.623 350 A CB -0.975 17.986 19.000 -0.065 0.000 0.818 350 A HN 0.460 nan 8.150 nan 0.000 0.443 351 V N -0.181 119.611 119.914 -0.205 0.000 2.358 351 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 351 V C 3.033 178.823 176.094 -0.507 0.000 1.047 351 V CA 1.825 63.887 62.300 -0.397 0.000 1.035 351 V CB -1.299 30.241 31.823 -0.471 0.000 0.658 351 V HN 0.618 nan 8.190 nan 0.000 0.452 352 A N -0.023 122.616 122.820 -0.301 0.000 1.877 352 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 352 A C 2.410 179.945 177.584 -0.082 0.000 1.186 352 A CA 2.165 54.104 52.037 -0.162 0.000 0.620 352 A CB -0.723 18.263 19.000 -0.022 0.000 0.822 352 A HN 0.328 nan 8.150 nan 0.000 0.443 353 V N -0.022 119.856 119.914 -0.060 0.000 2.295 353 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 353 V C 2.543 178.573 176.094 -0.106 0.000 1.049 353 V CA 2.372 64.640 62.300 -0.054 0.000 1.024 353 V CB -0.777 31.053 31.823 0.012 0.000 0.648 353 V HN 0.777 nan 8.190 nan 0.000 0.447 354 E N -0.393 119.752 120.200 -0.090 0.000 2.085 354 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 354 E C 2.200 178.836 176.600 0.060 0.000 0.994 354 E CA 1.561 57.933 56.400 -0.046 0.000 0.801 354 E CB -0.133 29.525 29.700 -0.070 0.000 0.743 354 E HN 0.479 nan 8.360 nan 0.000 0.453 355 F N 0.803 120.689 119.950 -0.107 0.000 2.095 355 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 355 F C 2.490 178.211 175.800 -0.132 0.000 1.104 355 F CA 1.128 59.055 58.000 -0.123 0.000 1.232 355 F CB -1.367 37.540 39.000 -0.155 0.000 0.987 355 F HN 0.129 nan 8.300 nan 0.000 0.475 356 A N -0.387 122.427 122.820 -0.010 0.000 1.902 356 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 356 A C 2.428 179.917 177.584 -0.158 0.000 1.181 356 A CA 1.762 53.676 52.037 -0.206 0.000 0.623 356 A CB -0.758 17.740 19.000 -0.836 0.000 0.818 356 A HN 0.312 nan 8.150 nan 0.000 0.443 357 R N -1.150 119.252 120.500 -0.162 0.000 2.066 357 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 357 R C 2.062 178.352 176.300 -0.017 0.000 1.131 357 R CA 1.511 57.558 56.100 -0.088 0.000 0.955 357 R CB -0.381 29.877 30.300 -0.070 0.000 0.851 357 R HN 0.420 nan 8.270 nan 0.000 0.432 358 L N 0.105 121.341 121.223 0.021 0.000 2.083 358 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 358 L C 1.954 178.858 176.870 0.056 0.000 1.083 358 L CA 1.696 56.556 54.840 0.033 0.000 0.752 358 L CB -0.851 41.243 42.059 0.059 0.000 0.899 358 L HN 0.227 nan 8.230 nan 0.000 0.433 359 Y N 0.145 120.396 120.300 -0.081 0.000 2.181 359 Y HA -0.184 4.365 4.550 -0.000 0.000 0.288 359 Y C 2.366 178.228 175.900 -0.063 0.000 1.146 359 Y CA 1.523 59.562 58.100 -0.103 0.000 1.164 359 Y CB -0.624 37.747 38.460 -0.148 0.000 0.982 359 Y HN 0.231 nan 8.280 nan 0.000 0.515 360 A N -0.935 121.832 122.820 -0.087 0.000 1.930 360 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 360 A C 2.393 179.915 177.584 -0.103 0.000 1.175 360 A CA 1.777 53.727 52.037 -0.144 0.000 0.627 360 A CB -1.243 17.730 19.000 -0.045 0.000 0.815 360 A HN 0.316 nan 8.150 nan 0.000 0.443 361 V N -0.026 119.856 119.914 -0.054 0.000 2.307 361 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 361 V C 2.531 178.616 176.094 -0.014 0.000 1.045 361 V CA 2.316 64.601 62.300 -0.024 0.000 1.024 361 V CB -0.601 31.206 31.823 -0.026 0.000 0.651 361 V HN 0.787 nan 8.190 nan 0.000 0.449 362 E N -0.358 119.813 120.200 -0.049 0.000 2.077 362 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 362 E C 2.162 178.766 176.600 0.006 0.000 0.989 362 E CA 1.241 57.631 56.400 -0.017 0.000 0.800 362 E CB -0.042 29.644 29.700 -0.022 0.000 0.746 362 E HN 0.368 nan 8.360 nan 0.000 0.452 363 L N 1.280 122.414 121.223 -0.149 0.000 2.046 363 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 363 L C 2.339 179.219 176.870 0.016 0.000 1.077 363 L CA 1.900 56.655 54.840 -0.141 0.000 0.747 363 L CB -0.750 41.118 42.059 -0.318 0.000 0.896 363 L HN 0.215 nan 8.230 nan 0.000 0.432 364 E N -1.826 118.384 120.200 0.017 0.000 2.152 364 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 364 E C 2.169 178.827 176.600 0.096 0.000 0.983 364 E CA 0.739 57.170 56.400 0.052 0.000 0.818 364 E CB 0.029 29.748 29.700 0.031 0.000 0.758 364 E HN 0.568 nan 8.360 nan 0.000 0.467 365 H N -0.816 118.264 119.070 0.018 0.000 2.321 365 H HA -0.204 4.352 4.556 -0.000 0.000 0.300 365 H C 1.780 177.129 175.328 0.035 0.000 1.087 365 H CA 2.252 58.312 56.048 0.019 0.000 1.319 365 H CB -0.358 29.416 29.762 0.020 0.000 1.379 365 H HN 0.283 nan 8.280 nan 0.000 0.501 366 Y N 1.098 121.412 120.300 0.023 0.000 2.145 366 Y HA -0.208 4.341 4.550 -0.000 0.000 0.286 366 Y C 2.709 178.571 175.900 -0.063 0.000 1.145 366 Y CA 2.137 60.214 58.100 -0.038 0.000 1.148 366 Y CB -0.224 38.234 38.460 -0.004 0.000 0.981 366 Y HN 0.384 nan 8.280 nan 0.000 0.507 367 E N 0.115 120.407 120.200 0.155 0.000 2.085 367 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 367 E C 2.051 178.623 176.600 -0.045 0.000 0.994 367 E CA 1.648 58.098 56.400 0.084 0.000 0.801 367 E CB -0.054 29.704 29.700 0.097 0.000 0.743 367 E HN 0.498 nan 8.360 nan 0.000 0.453 368 K N 0.017 120.371 120.400 -0.077 0.000 2.103 368 K HA -0.077 4.242 4.320 -0.000 0.000 0.204 368 K C 2.286 178.783 176.600 -0.173 0.000 1.052 368 K CA 0.797 57.021 56.287 -0.104 0.000 0.945 368 K CB -0.019 32.428 32.500 -0.088 0.000 0.722 368 K HN 0.189 nan 8.250 nan 0.000 0.443 369 L N 0.883 121.937 121.223 -0.283 0.000 2.056 369 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 369 L C 1.871 178.563 176.870 -0.296 0.000 1.078 369 L CA 1.067 55.717 54.840 -0.316 0.000 0.749 369 L CB -0.060 41.741 42.059 -0.431 0.000 0.901 369 L HN 0.135 nan 8.230 nan 0.000 0.433 370 E N -0.698 119.270 120.200 -0.387 0.000 2.476 370 E HA 0.104 4.454 4.350 -0.000 0.000 0.199 370 E C 1.541 178.046 176.600 -0.159 0.000 1.021 370 E CA 0.752 56.951 56.400 -0.335 0.000 0.907 370 E CB 0.724 30.058 29.700 -0.609 0.000 0.974 370 E HN 0.435 nan 8.360 nan 0.000 0.489 371 G N 1.057 109.790 108.800 -0.112 0.000 2.205 371 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 371 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 371 G C 0.254 175.160 174.900 0.010 0.000 0.980 371 G CA 0.598 45.673 45.100 -0.042 0.000 0.632 371 G HN 0.313 nan 8.290 nan 0.000 0.533 372 V N 1.389 121.329 119.914 0.043 0.000 3.049 372 V HA 0.821 4.941 4.120 -0.000 0.000 0.309 372 V C -2.274 173.942 176.094 0.203 0.000 1.148 372 V CA -1.501 60.867 62.300 0.113 0.000 0.990 372 V CB 2.633 34.523 31.823 0.112 0.000 1.039 372 V HN 0.097 nan 8.190 nan 0.000 0.430 373 P HA 0.283 nan 4.420 nan 0.000 0.274 373 P C -0.337 177.061 177.300 0.163 0.000 1.237 373 P CA -0.297 62.921 63.100 0.197 0.000 0.793 373 P CB 0.837 32.626 31.700 0.148 0.000 0.977 374 L N 0.956 122.172 121.223 -0.012 0.000 2.483 374 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 374 L C 1.593 178.436 176.870 -0.045 0.000 1.220 374 L CA 0.011 54.707 54.840 -0.239 0.000 0.833 374 L CB -0.144 41.649 42.059 -0.445 0.000 1.102 374 L HN 0.511 nan 8.230 nan 0.000 0.490 375 T N -1.425 113.106 114.554 -0.037 0.000 2.802 375 T HA -0.029 4.321 4.350 -0.000 0.000 0.305 375 T C 0.903 175.627 174.700 0.041 0.000 1.053 375 T CA -0.281 61.865 62.100 0.077 0.000 1.058 375 T CB 0.437 69.328 68.868 0.039 0.000 0.988 375 T HN 0.432 nan 8.240 nan 0.000 0.539 376 F N 1.696 121.636 119.950 -0.017 0.000 2.161 376 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 376 F C 2.594 178.338 175.800 -0.095 0.000 1.089 376 F CA 1.622 59.594 58.000 -0.048 0.000 1.282 376 F CB -1.031 37.938 39.000 -0.052 0.000 1.010 376 F HN 0.779 nan 8.300 nan 0.000 0.485 377 A N 0.029 122.792 122.820 -0.095 0.000 1.908 377 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 377 A C 2.520 179.911 177.584 -0.323 0.000 1.181 377 A CA 1.729 53.621 52.037 -0.241 0.000 0.627 377 A CB -1.759 17.171 19.000 -0.116 0.000 0.818 377 A HN 0.484 nan 8.150 nan 0.000 0.445 378 G N -0.378 108.276 108.800 -0.242 0.000 2.402 378 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 378 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 378 G C 1.657 176.389 174.900 -0.279 0.000 1.162 378 G CA 1.033 45.980 45.100 -0.255 0.000 0.777 378 G HN 0.585 nan 8.290 nan 0.000 0.539 379 K N -0.064 120.148 120.400 -0.313 0.000 2.063 379 K HA 0.016 4.336 4.320 -0.000 0.000 0.208 379 K C 2.397 178.863 176.600 -0.222 0.000 1.048 379 K CA 0.949 57.089 56.287 -0.246 0.000 0.928 379 K CB -0.245 32.071 32.500 -0.306 0.000 0.713 379 K HN 0.320 nan 8.250 nan 0.000 0.442 380 I N 1.379 121.671 120.570 -0.465 0.000 2.179 380 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 380 I C 2.253 178.170 176.117 -0.334 0.000 1.088 380 I CA 1.111 62.162 61.300 -0.415 0.000 1.357 380 I CB -0.315 37.239 38.000 -0.743 0.000 1.051 380 I HN 0.208 nan 8.210 nan 0.000 0.409 381 N N 0.746 119.216 118.700 -0.384 0.000 2.166 381 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 381 N C 1.929 177.364 175.510 -0.125 0.000 1.019 381 N CA 1.265 54.164 53.050 -0.251 0.000 0.856 381 N CB 0.057 38.424 38.487 -0.199 0.000 0.993 381 N HN 0.034 nan 8.380 nan 0.000 0.426 382 R N 0.218 120.655 120.500 -0.105 0.000 2.081 382 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 382 R C 1.944 178.173 176.300 -0.118 0.000 1.131 382 R CA 0.510 56.583 56.100 -0.046 0.000 0.960 382 R CB -1.423 28.894 30.300 0.027 0.000 0.856 382 R HN 0.319 nan 8.270 nan 0.000 0.436 383 L N 0.844 121.922 121.223 -0.242 0.000 2.046 383 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 383 L C 2.102 178.640 176.870 -0.554 0.000 1.077 383 L CA 1.972 56.382 54.840 -0.717 0.000 0.747 383 L CB -0.923 40.438 42.059 -1.164 0.000 0.896 383 L HN 0.168 nan 8.230 nan 0.000 0.432 384 A N -0.340 122.383 122.820 -0.161 0.000 1.902 384 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 384 A C 2.292 179.868 177.584 -0.013 0.000 1.181 384 A CA 2.138 54.240 52.037 0.109 0.000 0.623 384 A CB -0.853 18.365 19.000 0.364 0.000 0.818 384 A HN 0.501 nan 8.150 nan 0.000 0.443 385 I N -1.100 119.440 120.570 -0.050 0.000 2.226 385 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 385 I C 2.713 178.765 176.117 -0.107 0.000 1.100 385 I CA 1.694 62.969 61.300 -0.043 0.000 1.374 385 I CB -0.215 37.767 38.000 -0.030 0.000 1.057 385 I HN 0.454 nan 8.210 nan 0.000 0.413 386 M N 0.309 119.777 119.600 -0.221 0.000 2.086 386 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 386 M C 2.308 178.376 176.300 -0.386 0.000 1.067 386 M CA 1.828 56.936 55.300 -0.320 0.000 1.116 386 M CB 0.013 32.306 32.600 -0.512 0.000 1.348 386 M HN 0.040 nan 8.290 nan 0.000 0.407 387 V N 0.333 119.966 119.914 -0.468 0.000 2.295 387 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 387 V C 2.416 178.503 176.094 -0.011 0.000 1.049 387 V CA 2.106 64.251 62.300 -0.258 0.000 1.024 387 V CB -0.919 30.793 31.823 -0.187 0.000 0.648 387 V HN 0.506 nan 8.190 nan 0.000 0.447 388 R N 1.512 122.005 120.500 -0.010 0.000 2.105 388 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 388 R C 2.129 178.451 176.300 0.037 0.000 1.135 388 R CA 1.881 58.001 56.100 0.033 0.000 0.967 388 R CB -1.319 29.002 30.300 0.036 0.000 0.861 388 R HN 0.464 nan 8.270 nan 0.000 0.442 389 G N -0.822 107.991 108.800 0.023 0.000 2.559 389 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 389 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 389 G C 1.212 176.157 174.900 0.075 0.000 1.126 389 G CA 0.742 45.866 45.100 0.040 0.000 0.778 389 G HN 0.473 nan 8.290 nan 0.000 0.543 390 N N -0.433 118.340 118.700 0.121 0.000 2.236 390 N HA 0.097 4.837 4.740 -0.000 0.000 0.196 390 N C 1.769 177.335 175.510 0.093 0.000 1.114 390 N CA -0.263 52.872 53.050 0.143 0.000 0.859 390 N CB 0.010 38.672 38.487 0.292 0.000 0.982 390 N HN 0.125 nan 8.380 nan 0.000 0.493 391 L N 0.687 121.956 121.223 0.076 0.000 2.013 391 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 391 L C 2.057 178.950 176.870 0.038 0.000 1.073 391 L CA 2.117 56.990 54.840 0.056 0.000 0.753 391 L CB -1.134 40.953 42.059 0.046 0.000 0.890 391 L HN 0.208 nan 8.230 nan 0.000 0.432 392 A N -0.435 122.404 122.820 0.032 0.000 1.859 392 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 392 A C 2.473 180.067 177.584 0.017 0.000 1.198 392 A CA 2.513 54.563 52.037 0.022 0.000 0.629 392 A CB -1.466 17.546 19.000 0.019 0.000 0.830 392 A HN 0.620 nan 8.150 nan 0.000 0.446 393 A N -0.416 122.415 122.820 0.017 0.000 1.940 393 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 393 A C 2.488 180.073 177.584 0.001 0.000 1.176 393 A CA 2.356 54.396 52.037 0.005 0.000 0.631 393 A CB -1.019 17.980 19.000 -0.001 0.000 0.814 393 A HN 1.182 nan 8.150 nan 0.000 0.446 394 A N -0.501 122.327 122.820 0.013 0.000 1.902 394 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 394 A C 2.192 179.782 177.584 0.010 0.000 1.181 394 A CA 1.710 53.754 52.037 0.013 0.000 0.623 394 A CB -0.534 18.487 19.000 0.035 0.000 0.818 394 A HN 0.536 nan 8.150 nan 0.000 0.443 395 M N -0.923 118.685 119.600 0.013 0.000 2.460 395 M HA -0.084 4.395 4.480 -0.000 0.000 0.263 395 M C 1.217 177.520 176.300 0.005 0.000 1.071 395 M CA 0.834 56.141 55.300 0.010 0.000 1.096 395 M CB -0.129 32.478 32.600 0.012 0.000 1.408 395 M HN 0.268 nan 8.290 nan 0.000 0.463 396 Q N -0.187 119.614 119.800 0.002 0.000 2.246 396 Q HA 0.211 4.550 4.340 -0.000 0.000 0.202 396 Q C 1.101 177.097 176.000 -0.006 0.000 0.883 396 Q CA 0.417 56.219 55.803 -0.002 0.000 0.952 396 Q CB 0.531 29.267 28.738 -0.002 0.000 1.078 396 Q HN 0.679 nan 8.270 nan 0.000 0.493 397 G N 0.424 109.221 108.800 -0.006 0.000 2.141 397 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 397 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 397 G C 0.222 175.109 174.900 -0.021 0.000 0.984 397 G CA -0.020 45.073 45.100 -0.010 0.000 0.660 397 G HN 0.309 nan 8.290 nan 0.000 0.525 398 L N 0.624 121.830 121.223 -0.028 0.000 2.848 398 L HA 0.527 4.867 4.340 -0.000 0.000 0.240 398 L C 1.070 177.898 176.870 -0.071 0.000 1.232 398 L CA -0.456 54.351 54.840 -0.054 0.000 1.031 398 L CB 0.349 42.373 42.059 -0.059 0.000 1.338 398 L HN 0.449 nan 8.230 nan 0.000 0.509 399 L N 1.257 122.457 121.223 -0.039 0.000 2.499 399 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 399 L C 0.179 177.021 176.870 -0.046 0.000 1.195 399 L CA 0.370 55.197 54.840 -0.023 0.000 0.882 399 L CB 0.378 42.441 42.059 0.007 0.000 1.133 399 L HN 0.203 nan 8.230 nan 0.000 0.483 400 A N 6.524 129.321 122.820 -0.038 0.000 2.422 400 A HA 0.742 5.062 4.320 -0.000 0.000 0.302 400 A C -1.337 176.336 177.584 0.147 0.000 1.041 400 A CA -0.584 51.436 52.037 -0.029 0.000 0.708 400 A CB 1.088 19.911 19.000 -0.295 0.000 1.257 400 A HN 0.705 nan 8.150 nan 0.000 0.414 401 L N 4.299 125.602 121.223 0.133 0.000 2.372 401 L HA 0.498 4.837 4.340 -0.000 0.000 0.274 401 L C -2.384 174.570 176.870 0.140 0.000 0.988 401 L CA -1.807 53.126 54.840 0.154 0.000 0.833 401 L CB 2.780 44.918 42.059 0.131 0.000 1.236 401 L HN 0.549 nan 8.230 nan 0.000 0.410 402 P HA 0.344 nan 4.420 nan 0.000 0.282 402 P C -1.391 176.003 177.300 0.157 0.000 1.259 402 P CA -0.672 62.447 63.100 0.032 0.000 0.826 402 P CB 2.586 34.144 31.700 -0.238 0.000 1.064 403 L N 2.348 123.672 121.223 0.168 0.000 2.381 403 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 403 L C -1.371 175.639 176.870 0.234 0.000 0.988 403 L CA -0.921 54.067 54.840 0.246 0.000 0.824 403 L CB 1.423 43.596 42.059 0.190 0.000 1.263 403 L HN 0.185 nan 8.230 nan 0.000 0.410 404 L N 5.040 126.459 121.223 0.326 0.000 2.322 404 L HA 0.957 5.297 4.340 -0.000 0.000 0.281 404 L C -0.739 176.318 176.870 0.311 0.000 1.014 404 L CA -0.071 54.954 54.840 0.308 0.000 0.815 404 L CB 1.572 43.857 42.059 0.377 0.000 1.247 404 L HN 0.802 nan 8.230 nan 0.000 0.421 405 A N 3.011 126.007 122.820 0.294 0.000 2.414 405 A HA 0.976 5.295 4.320 -0.000 0.000 0.306 405 A C -0.433 177.325 177.584 0.291 0.000 1.054 405 A CA 0.137 52.329 52.037 0.257 0.000 0.724 405 A CB 1.531 20.652 19.000 0.201 0.000 1.267 405 A HN 1.037 nan 8.150 nan 0.000 0.418 406 G N -0.731 108.193 108.800 0.206 0.000 2.600 406 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 406 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 406 G C -2.182 172.721 174.900 0.006 0.000 1.408 406 G CA -0.421 44.796 45.100 0.195 0.000 0.782 406 G HN 1.132 nan 8.290 nan 0.000 0.482 407 Y N 0.846 121.110 120.300 -0.061 0.000 2.338 407 Y HA 0.543 5.093 4.550 -0.000 0.000 0.333 407 Y C -1.067 174.678 175.900 -0.258 0.000 0.968 407 Y CA -0.923 57.097 58.100 -0.132 0.000 1.123 407 Y CB 2.211 40.704 38.460 0.055 0.000 1.165 407 Y HN 0.454 nan 8.280 nan 0.000 0.452 408 D N 6.808 126.785 120.400 -0.706 0.000 2.380 408 D HA 0.097 4.737 4.640 -0.000 0.000 0.230 408 D C 1.309 177.283 176.300 -0.545 0.000 1.154 408 D CA -0.172 53.503 54.000 -0.542 0.000 0.859 408 D CB 0.498 40.994 40.800 -0.507 0.000 1.045 408 D HN 0.731 nan 8.370 nan 0.000 0.495 409 I N 1.485 121.748 120.570 -0.512 0.000 2.567 409 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 409 I C 0.770 176.670 176.117 -0.361 0.000 1.184 409 I CA 0.963 61.986 61.300 -0.461 0.000 1.451 409 I CB -0.259 37.344 38.000 -0.663 0.000 1.089 409 I HN 0.280 nan 8.210 nan 0.000 0.441 410 H N 1.810 120.797 119.070 -0.139 0.000 2.539 410 H HA 0.479 5.035 4.556 -0.000 0.000 0.269 410 H C 1.162 176.425 175.328 -0.107 0.000 0.980 410 H CA 0.074 56.066 56.048 -0.093 0.000 1.152 410 H CB -0.337 29.391 29.762 -0.057 0.000 1.407 410 H HN 0.432 nan 8.280 nan 0.000 0.564 411 A N 1.179 123.938 122.820 -0.102 0.000 2.445 411 A HA 0.189 4.508 4.320 -0.000 0.000 0.242 411 A C 1.595 179.131 177.584 -0.080 0.000 1.075 411 A CA 0.317 52.282 52.037 -0.121 0.000 0.777 411 A CB 0.465 19.320 19.000 -0.242 0.000 1.013 411 A HN 0.416 nan 8.150 nan 0.000 0.493 412 S N 0.973 116.638 115.700 -0.057 0.000 2.343 412 S HA -0.130 4.339 4.470 -0.000 0.000 0.219 412 S C 0.641 175.214 174.600 -0.045 0.000 1.033 412 S CA 1.361 59.539 58.200 -0.037 0.000 1.014 412 S CB -0.457 62.726 63.200 -0.028 0.000 0.915 412 S HN 0.840 nan 8.310 nan 0.000 0.435 413 D N 2.789 123.153 120.400 -0.061 0.000 2.396 413 D HA 0.413 5.052 4.640 -0.000 0.000 0.225 413 D C -2.021 174.230 176.300 -0.081 0.000 1.121 413 D CA -2.660 51.308 54.000 -0.053 0.000 0.853 413 D CB 1.433 42.208 40.800 -0.042 0.000 1.043 413 D HN -0.068 nan 8.370 nan 0.000 0.500 414 P HA -0.191 nan 4.420 nan 0.000 0.216 414 P C 1.240 178.544 177.300 0.006 0.000 1.150 414 P CA 1.003 64.097 63.100 -0.010 0.000 0.843 414 P CB 0.256 31.997 31.700 0.069 0.000 0.787 415 Q N -0.711 119.090 119.800 0.001 0.000 2.226 415 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 415 Q C 1.705 177.680 176.000 -0.042 0.000 0.975 415 Q CA 1.795 57.601 55.803 0.004 0.000 0.866 415 Q CB -0.580 28.164 28.738 0.010 0.000 0.915 415 Q HN 0.373 nan 8.270 nan 0.000 0.440 416 S N -1.943 113.707 115.700 -0.082 0.000 2.593 416 S HA 0.385 4.855 4.470 -0.000 0.000 0.236 416 S C 1.466 175.941 174.600 -0.209 0.000 0.991 416 S CA 0.221 58.355 58.200 -0.111 0.000 0.963 416 S CB 0.618 63.773 63.200 -0.074 0.000 0.865 416 S HN 0.216 nan 8.310 nan 0.000 0.488 417 A N 1.446 124.065 122.820 -0.335 0.000 2.225 417 A HA 0.403 4.723 4.320 -0.000 0.000 0.215 417 A C 1.382 178.578 177.584 -0.647 0.000 1.164 417 A CA 0.528 52.202 52.037 -0.605 0.000 0.710 417 A CB -1.182 17.172 19.000 -1.076 0.000 0.780 417 A HN 0.704 nan 8.150 nan 0.000 0.473 418 G N -0.102 108.466 108.800 -0.386 0.000 2.432 418 G HA2 0.432 4.392 3.960 -0.000 0.000 0.239 418 G HA3 0.432 4.392 3.960 -0.000 0.000 0.239 418 G C -0.063 174.682 174.900 -0.258 0.000 1.291 418 G CA -0.396 44.558 45.100 -0.244 0.000 0.863 418 G HN 0.284 nan 8.290 nan 0.000 0.560 419 R N 1.047 121.396 120.500 -0.252 0.000 2.628 419 R HA 0.488 4.828 4.340 -0.000 0.000 0.288 419 R C -0.965 175.331 176.300 -0.006 0.000 0.980 419 R CA -0.733 55.231 56.100 -0.228 0.000 0.891 419 R CB 2.208 32.102 30.300 -0.677 0.000 1.188 419 R HN 0.476 nan 8.270 nan 0.000 0.450 420 I N 2.036 122.641 120.570 0.059 0.000 2.499 420 I HA 0.437 4.606 4.170 -0.000 0.000 0.288 420 I C -0.649 175.551 176.117 0.138 0.000 1.048 420 I CA -1.061 60.312 61.300 0.121 0.000 1.062 420 I CB 2.485 40.531 38.000 0.077 0.000 1.238 420 I HN 0.095 nan 8.210 nan 0.000 0.426 421 V N 4.427 124.452 119.914 0.186 0.000 2.577 421 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 421 V C -0.085 176.036 176.094 0.044 0.000 1.042 421 V CA -0.578 61.776 62.300 0.090 0.000 0.872 421 V CB 1.952 33.824 31.823 0.082 0.000 0.998 421 V HN 0.854 nan 8.190 nan 0.000 0.423 422 S N 3.595 119.234 115.700 -0.103 0.000 2.681 422 S HA 0.908 5.378 4.470 -0.000 0.000 0.299 422 S C -1.027 173.394 174.600 -0.298 0.000 1.113 422 S CA -0.609 57.583 58.200 -0.013 0.000 1.013 422 S CB 1.770 64.987 63.200 0.029 0.000 1.076 422 S HN 0.372 nan 8.310 nan 0.000 0.534 423 F N 0.285 120.278 119.950 0.071 0.000 2.588 423 F HA 0.496 5.023 4.527 -0.001 0.000 0.310 423 F C -0.283 175.544 175.800 0.045 0.000 1.082 423 F CA -0.832 57.209 58.000 0.070 0.000 0.929 423 F CB 1.930 40.953 39.000 0.038 0.000 1.254 423 F HN 0.766 nan 8.300 nan 0.000 0.455 424 D N 0.622 121.140 120.400 0.197 0.000 2.442 424 D HA 0.534 5.173 4.640 -0.000 0.000 0.254 424 D C 0.695 177.074 176.300 0.132 0.000 1.069 424 D CA -0.655 53.417 54.000 0.121 0.000 1.017 424 D CB 1.044 41.874 40.800 0.049 0.000 1.172 424 D HN 0.536 nan 8.370 nan 0.000 0.561 425 A N -0.172 122.705 122.820 0.094 0.000 2.076 425 A HA 0.099 4.419 4.320 -0.000 0.000 0.220 425 A C 1.921 179.554 177.584 0.082 0.000 1.160 425 A CA 1.786 53.877 52.037 0.090 0.000 0.653 425 A CB -1.104 17.936 19.000 0.066 0.000 0.801 425 A HN 0.687 nan 8.150 nan 0.000 0.455 426 A N -2.124 120.737 122.820 0.068 0.000 2.275 426 A HA 0.448 4.768 4.320 -0.000 0.000 0.212 426 A C 1.632 179.262 177.584 0.076 0.000 1.201 426 A CA 1.053 53.125 52.037 0.057 0.000 0.843 426 A CB -0.699 18.320 19.000 0.032 0.000 0.873 426 A HN 1.806 nan 8.150 nan 0.000 0.492 427 G N -1.647 107.225 108.800 0.119 0.000 2.159 427 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.227 427 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.227 427 G C 0.664 175.704 174.900 0.232 0.000 0.986 427 G CA 0.077 45.285 45.100 0.181 0.000 0.651 427 G HN 1.376 nan 8.290 nan 0.000 0.523 428 G N 0.382 109.248 108.800 0.111 0.000 2.442 428 G HA2 0.495 4.455 3.960 -0.000 0.000 0.249 428 G HA3 0.495 4.455 3.960 -0.000 0.000 0.249 428 G C 0.498 175.378 174.900 -0.033 0.000 1.263 428 G CA 0.227 45.302 45.100 -0.041 0.000 0.846 428 G HN 0.970 nan 8.290 nan 0.000 0.555 429 W N 1.164 122.342 121.300 -0.203 0.000 2.882 429 W HA 0.678 5.337 4.660 -0.000 0.000 0.345 429 W C -1.181 175.136 176.519 -0.337 0.000 1.125 429 W CA -1.635 55.410 57.345 -0.501 0.000 1.167 429 W CB 1.523 30.550 29.460 -0.721 0.000 1.431 429 W HN 0.478 nan 8.180 nan 0.000 0.543 430 N N 0.961 119.590 118.700 -0.118 0.000 2.478 430 N HA 0.366 5.106 4.740 -0.000 0.000 0.291 430 N C -1.641 173.897 175.510 0.047 0.000 1.090 430 N CA -0.476 52.526 53.050 -0.080 0.000 0.911 430 N CB 1.804 40.203 38.487 -0.145 0.000 1.546 430 N HN 0.440 nan 8.380 nan 0.000 0.500 431 I N 2.680 123.345 120.570 0.159 0.000 2.436 431 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 431 I C 0.317 176.455 176.117 0.035 0.000 1.083 431 I CA -0.362 61.019 61.300 0.134 0.000 1.372 431 I CB 0.501 38.616 38.000 0.192 0.000 1.408 431 I HN 0.397 nan 8.210 nan 0.000 0.516 432 E N 7.016 127.218 120.200 0.005 0.000 2.360 432 E HA 0.059 4.409 4.350 -0.000 0.000 0.269 432 E C 0.364 176.927 176.600 -0.062 0.000 1.022 432 E CA 0.141 56.510 56.400 -0.052 0.000 0.887 432 E CB 1.107 30.766 29.700 -0.069 0.000 0.990 432 E HN 0.500 nan 8.360 nan 0.000 0.426 433 E N 1.520 121.665 120.200 -0.093 0.000 2.514 433 E HA 0.025 4.375 4.350 -0.000 0.000 0.215 433 E C 0.425 176.954 176.600 -0.119 0.000 0.946 433 E CA 0.079 56.431 56.400 -0.080 0.000 1.038 433 E CB 0.514 30.178 29.700 -0.059 0.000 1.069 433 E HN 0.493 nan 8.360 nan 0.000 0.503 434 E N 0.427 120.497 120.200 -0.216 0.000 2.489 434 E HA 0.090 4.439 4.350 -0.000 0.000 0.193 434 E C 1.005 177.341 176.600 -0.441 0.000 1.057 434 E CA 0.440 56.658 56.400 -0.304 0.000 0.866 434 E CB 0.511 29.973 29.700 -0.397 0.000 0.916 434 E HN 0.339 nan 8.360 nan 0.000 0.500 435 G N 0.905 109.490 108.800 -0.359 0.000 2.259 435 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 435 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 435 G C -0.146 174.573 174.900 -0.303 0.000 1.001 435 G CA 0.171 45.064 45.100 -0.344 0.000 0.627 435 G HN 0.299 nan 8.290 nan 0.000 0.501 436 Y N -1.743 118.378 120.300 -0.299 0.000 2.677 436 Y HA 0.862 5.412 4.550 -0.000 0.000 0.334 436 Y C -0.797 175.050 175.900 -0.089 0.000 1.196 436 Y CA -1.160 56.835 58.100 -0.175 0.000 1.059 436 Y CB 0.901 39.221 38.460 -0.234 0.000 1.315 436 Y HN 0.462 nan 8.280 nan 0.000 0.455 437 Q N 1.397 121.317 119.800 0.199 0.000 2.630 437 Q HA 0.897 5.237 4.340 -0.000 0.000 0.295 437 Q C -2.036 174.066 176.000 0.170 0.000 0.944 437 Q CA -0.128 55.756 55.803 0.134 0.000 0.766 437 Q CB 2.566 31.335 28.738 0.051 0.000 1.471 437 Q HN 1.458 nan 8.270 nan 0.000 0.416 438 A N 0.393 123.292 122.820 0.133 0.000 2.604 438 A HA 0.827 5.147 4.320 -0.000 0.000 0.295 438 A C -1.437 176.206 177.584 0.098 0.000 1.067 438 A CA 0.016 52.125 52.037 0.120 0.000 0.683 438 A CB 1.129 20.199 19.000 0.116 0.000 1.281 438 A HN 1.245 nan 8.150 nan 0.000 0.407 439 V N -1.458 118.514 119.914 0.098 0.000 3.078 439 V HA 1.040 5.160 4.120 -0.000 0.000 0.311 439 V C 0.305 176.447 176.094 0.080 0.000 1.138 439 V CA -0.123 62.230 62.300 0.088 0.000 1.007 439 V CB 0.913 32.800 31.823 0.106 0.000 1.045 439 V HN 2.921 nan 8.190 nan 0.000 0.432 440 G N 1.791 110.632 108.800 0.068 0.000 2.479 440 G HA2 0.140 4.100 3.960 -0.000 0.000 0.686 440 G HA3 0.140 4.100 3.960 -0.000 0.000 0.686 440 G C 0.439 175.374 174.900 0.057 0.000 1.295 440 G CA 0.310 45.448 45.100 0.063 0.000 0.922 440 G HN 2.240 nan 8.290 nan 0.000 0.582 441 S N -1.171 114.565 115.700 0.060 0.000 2.469 441 S HA 0.131 4.601 4.470 -0.000 0.000 0.238 441 S C 2.077 176.744 174.600 0.111 0.000 0.998 441 S CA 1.941 60.182 58.200 0.068 0.000 0.957 441 S CB 0.054 63.296 63.200 0.070 0.000 0.764 441 S HN 2.120 nan 8.310 nan 0.000 0.514 442 G N 1.124 110.004 108.800 0.132 0.000 3.233 442 G HA2 0.220 4.180 3.960 -0.000 0.000 0.234 442 G HA3 0.220 4.180 3.960 -0.000 0.000 0.234 442 G C 1.286 176.285 174.900 0.165 0.000 1.137 442 G CA 0.321 45.562 45.100 0.236 0.000 0.763 442 G HN 0.637 nan 8.290 nan 0.000 0.549 443 S N 0.607 116.350 115.700 0.072 0.000 2.382 443 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 443 S C 2.154 176.752 174.600 -0.003 0.000 1.027 443 S CA 0.699 58.928 58.200 0.049 0.000 0.991 443 S CB -0.236 62.990 63.200 0.044 0.000 0.823 443 S HN 0.073 nan 8.310 nan 0.000 0.469 444 L N 0.536 121.679 121.223 -0.133 0.000 2.093 444 L HA 0.182 4.522 4.340 -0.000 0.000 0.208 444 L C 2.258 179.005 176.870 -0.206 0.000 1.085 444 L CA 1.213 55.919 54.840 -0.224 0.000 0.755 444 L CB -1.589 40.234 42.059 -0.393 0.000 0.904 444 L HN 0.267 nan 8.230 nan 0.000 0.435 445 F N -0.449 119.518 119.950 0.027 0.000 2.186 445 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 445 F C 2.458 178.270 175.800 0.020 0.000 1.090 445 F CA 0.935 58.948 58.000 0.020 0.000 1.307 445 F CB -1.260 37.747 39.000 0.011 0.000 1.019 445 F HN 0.053 nan 8.300 nan 0.000 0.489 446 A N 0.138 123.072 122.820 0.191 0.000 1.877 446 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 446 A C 2.248 179.859 177.584 0.044 0.000 1.186 446 A CA 1.584 53.688 52.037 0.111 0.000 0.620 446 A CB -0.614 18.449 19.000 0.104 0.000 0.822 446 A HN 0.308 nan 8.150 nan 0.000 0.443 447 K N -0.159 120.278 120.400 0.061 0.000 2.148 447 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 447 K C 2.192 178.818 176.600 0.042 0.000 1.050 447 K CA 1.360 57.697 56.287 0.082 0.000 0.942 447 K CB -0.120 32.488 32.500 0.179 0.000 0.724 447 K HN 0.413 nan 8.250 nan 0.000 0.446 448 S N 0.323 116.053 115.700 0.051 0.000 2.428 448 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 448 S C 1.941 176.561 174.600 0.034 0.000 1.014 448 S CA 0.992 59.225 58.200 0.054 0.000 0.957 448 S CB 0.020 63.261 63.200 0.068 0.000 0.784 448 S HN 0.296 nan 8.310 nan 0.000 0.499 449 S N 1.516 117.233 115.700 0.028 0.000 2.357 449 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 449 S C 1.907 176.466 174.600 -0.067 0.000 1.031 449 S CA 0.821 59.030 58.200 0.015 0.000 0.982 449 S CB -0.298 62.932 63.200 0.051 0.000 0.853 449 S HN 0.425 nan 8.310 nan 0.000 0.458 450 M N 1.081 120.562 119.600 -0.198 0.000 2.213 450 M HA -0.071 4.408 4.480 -0.000 0.000 0.263 450 M C 2.317 178.361 176.300 -0.427 0.000 1.062 450 M CA 1.350 56.398 55.300 -0.420 0.000 1.105 450 M CB -0.360 31.715 32.600 -0.874 0.000 1.385 450 M HN 0.325 nan 8.290 nan 0.000 0.417 451 K N 0.593 120.827 120.400 -0.276 0.000 2.152 451 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 451 K C 1.717 178.358 176.600 0.067 0.000 1.048 451 K CA 1.197 57.505 56.287 0.034 0.000 0.933 451 K CB 0.185 32.763 32.500 0.130 0.000 0.721 451 K HN 0.146 nan 8.250 nan 0.000 0.447 452 K N 0.122 120.538 120.400 0.026 0.000 2.314 452 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 452 K C 1.810 178.435 176.600 0.042 0.000 1.045 452 K CA 0.518 56.832 56.287 0.044 0.000 0.988 452 K CB 0.368 32.889 32.500 0.036 0.000 0.783 452 K HN 0.244 nan 8.250 nan 0.000 0.484 453 L N -0.828 120.411 121.223 0.027 0.000 2.556 453 L HA 0.076 4.416 4.340 -0.000 0.000 0.226 453 L C 1.995 178.907 176.870 0.070 0.000 1.089 453 L CA 0.019 54.878 54.840 0.032 0.000 0.864 453 L CB -0.240 41.825 42.059 0.011 0.000 1.067 453 L HN -0.029 nan 8.230 nan 0.000 0.477 454 Y N 1.917 122.190 120.300 -0.044 0.000 2.193 454 Y HA -0.322 4.228 4.550 -0.000 0.000 0.285 454 Y C 2.842 178.773 175.900 0.052 0.000 1.166 454 Y CA 1.456 59.563 58.100 0.013 0.000 1.181 454 Y CB -0.252 38.259 38.460 0.085 0.000 0.976 454 Y HN 0.282 nan 8.280 nan 0.000 0.520 455 S N -0.780 114.915 115.700 -0.007 0.000 2.500 455 S HA -0.219 4.251 4.470 -0.000 0.000 0.239 455 S C 1.520 176.052 174.600 -0.113 0.000 0.989 455 S CA 1.292 59.444 58.200 -0.081 0.000 0.951 455 S CB -0.490 62.712 63.200 0.003 0.000 0.759 455 S HN 0.691 nan 8.310 nan 0.000 0.523 456 Q N 0.556 120.301 119.800 -0.092 0.000 2.425 456 Q HA 0.220 4.560 4.340 -0.000 0.000 0.204 456 Q C -0.288 175.650 176.000 -0.103 0.000 0.933 456 Q CA 0.075 55.833 55.803 -0.075 0.000 0.939 456 Q CB 0.203 28.916 28.738 -0.041 0.000 1.044 456 Q HN 0.418 nan 8.270 nan 0.000 0.513 457 V N 2.246 122.051 119.914 -0.182 0.000 2.415 457 V HA 0.000 4.120 4.120 -0.000 0.000 0.267 457 V C 1.105 177.125 176.094 -0.123 0.000 1.042 457 V CA 0.922 63.131 62.300 -0.153 0.000 1.000 457 V CB 0.634 32.342 31.823 -0.193 0.000 1.015 457 V HN 0.373 nan 8.190 nan 0.000 0.478 458 T N -0.670 113.850 114.554 -0.057 0.000 2.975 458 T HA 0.279 4.629 4.350 -0.000 0.000 0.261 458 T C 0.085 174.802 174.700 0.029 0.000 0.984 458 T CA 0.293 62.381 62.100 -0.019 0.000 0.911 458 T CB 0.310 69.162 68.868 -0.027 0.000 1.127 458 T HN 0.710 nan 8.240 nan 0.000 0.514 459 D N -1.000 119.396 120.400 -0.007 0.000 2.779 459 D HA 0.395 5.035 4.640 -0.000 0.000 0.331 459 D C 1.295 177.328 176.300 -0.445 0.000 1.331 459 D CA -0.225 53.746 54.000 -0.047 0.000 0.866 459 D CB 0.440 41.210 40.800 -0.050 0.000 1.409 459 D HN -0.038 nan 8.370 nan 0.000 0.486 460 G N -0.570 107.752 108.800 -0.797 0.000 2.442 460 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 460 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 460 G C 1.008 175.592 174.900 -0.526 0.000 1.141 460 G CA 1.412 45.796 45.100 -1.193 0.000 0.763 460 G HN 0.605 nan 8.290 nan 0.000 0.554 461 D N 0.238 120.459 120.400 -0.298 0.000 2.137 461 D HA -0.088 4.551 4.640 -0.000 0.000 0.202 461 D C 2.836 179.053 176.300 -0.139 0.000 0.970 461 D CA 1.431 55.325 54.000 -0.178 0.000 0.837 461 D CB 0.036 40.763 40.800 -0.121 0.000 0.981 461 D HN 0.365 nan 8.370 nan 0.000 0.475 462 S N -0.940 114.681 115.700 -0.133 0.000 2.406 462 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 462 S C 2.240 176.798 174.600 -0.069 0.000 1.020 462 S CA 0.836 58.984 58.200 -0.086 0.000 0.965 462 S CB -0.758 62.398 63.200 -0.073 0.000 0.798 462 S HN 0.281 nan 8.310 nan 0.000 0.488 463 G N 2.222 110.959 108.800 -0.106 0.000 2.421 463 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 463 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 463 G C 1.355 176.255 174.900 -0.000 0.000 1.171 463 G CA 0.984 46.074 45.100 -0.018 0.000 0.775 463 G HN 0.462 nan 8.290 nan 0.000 0.543 464 L N 0.621 121.806 121.223 -0.064 0.000 2.042 464 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 464 L C 2.731 179.594 176.870 -0.012 0.000 1.076 464 L CA 2.267 57.090 54.840 -0.028 0.000 0.749 464 L CB -0.513 41.509 42.059 -0.061 0.000 0.893 464 L HN 0.249 nan 8.230 nan 0.000 0.432 465 R N -1.098 119.383 120.500 -0.032 0.000 2.081 465 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 465 R C 2.080 178.379 176.300 -0.002 0.000 1.131 465 R CA 1.820 57.905 56.100 -0.025 0.000 0.960 465 R CB -0.305 29.971 30.300 -0.041 0.000 0.856 465 R HN 0.355 nan 8.270 nan 0.000 0.436 466 V N 1.064 120.984 119.914 0.011 0.000 2.427 466 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 466 V C 2.444 178.564 176.094 0.045 0.000 1.051 466 V CA 1.782 64.100 62.300 0.029 0.000 1.048 466 V CB -0.468 31.386 31.823 0.052 0.000 0.666 466 V HN 0.536 nan 8.190 nan 0.000 0.456 467 A N -0.268 122.588 122.820 0.060 0.000 1.877 467 A HA -0.148 4.171 4.320 -0.000 0.000 0.216 467 A C 2.363 179.991 177.584 0.074 0.000 1.186 467 A CA 2.015 54.096 52.037 0.073 0.000 0.620 467 A CB -0.619 18.433 19.000 0.087 0.000 0.822 467 A HN 0.335 nan 8.150 nan 0.000 0.443 468 V N -0.050 119.903 119.914 0.064 0.000 2.427 468 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 468 V C 2.479 178.639 176.094 0.109 0.000 1.051 468 V CA 2.249 64.599 62.300 0.083 0.000 1.048 468 V CB -0.632 31.226 31.823 0.057 0.000 0.666 468 V HN 0.784 nan 8.190 nan 0.000 0.456 469 E N 0.261 120.505 120.200 0.074 0.000 2.107 469 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 469 E C 2.228 178.908 176.600 0.133 0.000 0.982 469 E CA 1.097 57.549 56.400 0.088 0.000 0.809 469 E CB -0.202 29.512 29.700 0.024 0.000 0.756 469 E HN 0.559 nan 8.360 nan 0.000 0.459 470 A N 0.977 123.850 122.820 0.089 0.000 1.902 470 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 470 A C 2.157 179.807 177.584 0.109 0.000 1.181 470 A CA 1.082 53.168 52.037 0.080 0.000 0.623 470 A CB -0.622 18.401 19.000 0.039 0.000 0.818 470 A HN 0.321 nan 8.150 nan 0.000 0.443 471 L N -2.308 118.985 121.223 0.116 0.000 2.141 471 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 471 L C 2.548 179.483 176.870 0.108 0.000 1.094 471 L CA 1.504 56.408 54.840 0.107 0.000 0.763 471 L CB -0.538 41.585 42.059 0.106 0.000 0.908 471 L HN 0.602 nan 8.230 nan 0.000 0.437 472 Y N 0.975 121.296 120.300 0.035 0.000 2.163 472 Y HA -0.272 4.277 4.550 -0.000 0.000 0.288 472 Y C 2.377 178.280 175.900 0.006 0.000 1.136 472 Y CA 1.683 59.796 58.100 0.023 0.000 1.147 472 Y CB -0.055 38.420 38.460 0.025 0.000 0.987 472 Y HN 0.187 nan 8.280 nan 0.000 0.509 473 D N -0.037 120.456 120.400 0.156 0.000 2.144 473 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 473 D C 2.215 178.499 176.300 -0.027 0.000 0.984 473 D CA 1.299 55.337 54.000 0.062 0.000 0.834 473 D CB -0.338 40.534 40.800 0.118 0.000 0.955 473 D HN 0.498 nan 8.370 nan 0.000 0.465 474 A N 1.137 123.977 122.820 0.034 0.000 1.902 474 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 474 A C 2.323 179.862 177.584 -0.075 0.000 1.181 474 A CA 2.056 54.132 52.037 0.065 0.000 0.623 474 A CB -0.575 18.494 19.000 0.116 0.000 0.818 474 A HN 0.234 nan 8.150 nan 0.000 0.443 475 A N -0.485 122.259 122.820 -0.127 0.000 1.969 475 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 475 A C 1.817 179.240 177.584 -0.269 0.000 1.169 475 A CA 1.928 53.855 52.037 -0.184 0.000 0.635 475 A CB -0.542 18.334 19.000 -0.207 0.000 0.810 475 A HN 0.467 nan 8.150 nan 0.000 0.445 476 D N -0.240 119.954 120.400 -0.344 0.000 2.178 476 D HA -0.107 4.532 4.640 -0.000 0.000 0.201 476 D C 0.955 177.061 176.300 -0.323 0.000 0.980 476 D CA 1.328 55.129 54.000 -0.332 0.000 0.842 476 D CB -0.017 40.607 40.800 -0.293 0.000 0.948 476 D HN 0.396 nan 8.370 nan 0.000 0.472 477 D N -0.928 119.193 120.400 -0.465 0.000 2.423 477 D HA 0.028 4.667 4.640 -0.000 0.000 0.208 477 D C -0.334 175.601 176.300 -0.608 0.000 1.068 477 D CA 0.094 53.650 54.000 -0.739 0.000 0.860 477 D CB 0.499 40.366 40.800 -1.556 0.000 0.992 477 D HN 0.170 nan 8.370 nan 0.000 0.504 478 D N 0.025 120.222 120.400 -0.339 0.000 2.440 478 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 478 D C 1.173 177.436 176.300 -0.063 0.000 1.084 478 D CA -0.396 53.558 54.000 -0.077 0.000 0.843 478 D CB 1.386 42.254 40.800 0.114 0.000 1.097 478 D HN -0.194 nan 8.370 nan 0.000 0.531 479 S N 2.507 118.178 115.700 -0.047 0.000 2.474 479 S HA -0.102 4.367 4.470 -0.000 0.000 0.235 479 S C 1.722 176.308 174.600 -0.024 0.000 0.997 479 S CA 0.626 58.799 58.200 -0.044 0.000 0.949 479 S CB -0.092 63.087 63.200 -0.034 0.000 0.766 479 S HN 0.436 nan 8.310 nan 0.000 0.517 480 A N 0.628 123.448 122.820 -0.000 0.000 2.251 480 A HA 0.332 4.652 4.320 -0.000 0.000 0.209 480 A C 0.917 178.505 177.584 0.006 0.000 1.187 480 A CA 0.258 52.299 52.037 0.008 0.000 0.823 480 A CB -0.214 18.801 19.000 0.025 0.000 0.846 480 A HN 0.444 nan 8.150 nan 0.000 0.486 481 T N 0.429 114.982 114.554 -0.002 0.000 2.797 481 T HA 0.523 4.873 4.350 -0.000 0.000 0.279 481 T C 0.318 174.997 174.700 -0.034 0.000 0.991 481 T CA -0.022 62.076 62.100 -0.003 0.000 0.979 481 T CB 1.533 70.410 68.868 0.015 0.000 0.943 481 T HN 0.311 nan 8.240 nan 0.000 0.444 482 G N 1.634 110.416 108.800 -0.029 0.000 2.353 482 G HA2 0.540 4.499 3.960 -0.000 0.000 0.284 482 G HA3 0.540 4.499 3.960 -0.000 0.000 0.284 482 G C 0.450 175.315 174.900 -0.059 0.000 1.172 482 G CA -0.563 44.508 45.100 -0.049 0.000 0.854 482 G HN 0.858 nan 8.290 nan 0.000 0.485 483 G N 1.592 110.337 108.800 -0.092 0.000 2.557 483 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 483 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 483 G C -2.440 172.428 174.900 -0.053 0.000 1.237 483 G CA -1.108 43.934 45.100 -0.095 0.000 0.978 483 G HN 0.524 nan 8.290 nan 0.000 0.498 484 P HA 0.121 nan 4.420 nan 0.000 0.265 484 P C -0.847 176.338 177.300 -0.193 0.000 1.193 484 P CA 0.095 63.163 63.100 -0.054 0.000 0.765 484 P CB 0.774 32.606 31.700 0.220 0.000 0.823 485 D N 3.359 123.507 120.400 -0.420 0.000 2.473 485 D HA 0.103 4.743 4.640 -0.000 0.000 0.226 485 D C 0.652 176.735 176.300 -0.361 0.000 1.089 485 D CA -0.357 53.464 54.000 -0.298 0.000 0.883 485 D CB 0.503 41.160 40.800 -0.239 0.000 1.029 485 D HN -0.024 nan 8.370 nan 0.000 0.517 486 L N 3.657 124.774 121.223 -0.176 0.000 2.201 486 L HA -0.079 4.260 4.340 -0.000 0.000 0.212 486 L C 2.365 179.213 176.870 -0.037 0.000 1.105 486 L CA 0.858 55.665 54.840 -0.054 0.000 0.775 486 L CB -0.468 41.616 42.059 0.042 0.000 0.913 486 L HN 0.344 nan 8.230 nan 0.000 0.440 487 V N -0.612 119.271 119.914 -0.053 0.000 2.307 487 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 487 V C 2.393 178.463 176.094 -0.040 0.000 1.045 487 V CA 1.624 63.904 62.300 -0.033 0.000 1.024 487 V CB -0.459 31.344 31.823 -0.033 0.000 0.651 487 V HN 0.407 nan 8.190 nan 0.000 0.449 488 R N -0.154 120.300 120.500 -0.076 0.000 2.300 488 R HA 0.250 4.590 4.340 -0.000 0.000 0.199 488 R C 1.433 177.689 176.300 -0.073 0.000 0.920 488 R CA 0.626 56.685 56.100 -0.068 0.000 1.046 488 R CB 0.194 30.446 30.300 -0.079 0.000 0.984 488 R HN 0.573 nan 8.270 nan 0.000 0.493 489 G N 2.148 110.876 108.800 -0.120 0.000 2.272 489 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 489 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 489 G C -0.086 174.710 174.900 -0.172 0.000 1.067 489 G CA -0.015 45.055 45.100 -0.050 0.000 0.902 489 G HN 0.243 nan 8.290 nan 0.000 0.500 490 I N -0.471 119.796 120.570 -0.505 0.000 2.406 490 I HA 0.701 4.870 4.170 -0.000 0.000 0.290 490 I C 0.006 175.735 176.117 -0.646 0.000 0.999 490 I CA -0.981 60.117 61.300 -0.337 0.000 1.124 490 I CB 1.216 39.103 38.000 -0.188 0.000 1.289 490 I HN 0.011 nan 8.210 nan 0.000 0.441 491 F N 5.225 125.180 119.950 0.009 0.000 2.631 491 F HA 0.589 5.116 4.527 -0.001 0.000 0.328 491 F C -2.296 173.512 175.800 0.013 0.000 1.067 491 F CA -2.504 55.506 58.000 0.017 0.000 0.969 491 F CB 0.847 39.857 39.000 0.018 0.000 1.332 491 F HN 0.176 nan 8.300 nan 0.000 0.490 492 P HA 0.102 nan 4.420 nan 0.000 0.268 492 P C -0.497 176.868 177.300 0.107 0.000 1.208 492 P CA -0.075 63.099 63.100 0.124 0.000 0.777 492 P CB 0.403 32.179 31.700 0.125 0.000 0.875 493 T N -0.838 113.752 114.554 0.060 0.000 2.927 493 T HA 0.815 5.165 4.350 -0.000 0.000 0.281 493 T C -0.478 174.245 174.700 0.038 0.000 0.998 493 T CA -0.761 61.362 62.100 0.038 0.000 1.019 493 T CB 1.464 70.330 68.868 -0.003 0.000 1.061 493 T HN 0.464 nan 8.240 nan 0.000 0.518 494 A N 0.665 123.504 122.820 0.032 0.000 2.594 494 A HA 0.719 5.038 4.320 -0.000 0.000 0.295 494 A C -1.322 176.285 177.584 0.039 0.000 1.071 494 A CA -0.809 51.253 52.037 0.043 0.000 0.685 494 A CB 1.726 20.754 19.000 0.046 0.000 1.285 494 A HN 0.904 nan 8.150 nan 0.000 0.405 495 V N 1.992 121.942 119.914 0.059 0.000 2.638 495 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 495 V C -0.643 175.506 176.094 0.091 0.000 1.052 495 V CA -0.277 62.062 62.300 0.064 0.000 0.885 495 V CB 1.717 33.586 31.823 0.076 0.000 0.999 495 V HN 0.748 nan 8.190 nan 0.000 0.424 496 I N 5.347 125.967 120.570 0.084 0.000 2.474 496 I HA 0.577 4.747 4.170 -0.000 0.000 0.294 496 I C -0.870 175.318 176.117 0.117 0.000 1.005 496 I CA -0.602 60.776 61.300 0.130 0.000 1.113 496 I CB 2.008 40.072 38.000 0.106 0.000 1.289 496 I HN 0.423 nan 8.210 nan 0.000 0.436 497 I N 4.991 125.657 120.570 0.160 0.000 2.499 497 I HA 0.387 4.556 4.170 -0.000 0.000 0.288 497 I C -1.213 174.942 176.117 0.064 0.000 1.048 497 I CA -0.538 60.823 61.300 0.101 0.000 1.062 497 I CB 1.922 40.013 38.000 0.152 0.000 1.238 497 I HN 0.568 nan 8.210 nan 0.000 0.426 498 D N 4.531 124.867 120.400 -0.107 0.000 2.867 498 D HA 0.440 5.080 4.640 -0.000 0.000 0.308 498 D C 0.792 176.578 176.300 -0.857 0.000 1.202 498 D CA -0.475 53.287 54.000 -0.397 0.000 1.035 498 D CB 0.812 41.544 40.800 -0.113 0.000 1.427 498 D HN 0.371 nan 8.370 nan 0.000 0.570 499 A N -0.587 121.649 122.820 -0.973 0.000 2.032 499 A HA -0.147 4.172 4.320 -0.000 0.000 0.221 499 A C 1.147 178.654 177.584 -0.129 0.000 1.165 499 A CA 1.726 53.369 52.037 -0.658 0.000 0.645 499 A CB -0.768 18.084 19.000 -0.246 0.000 0.807 499 A HN 0.511 nan 8.150 nan 0.000 0.453 500 D N -0.788 119.541 120.400 -0.119 0.000 2.328 500 D HA 0.363 5.003 4.640 -0.000 0.000 0.226 500 D C 1.062 177.288 176.300 -0.122 0.000 1.066 500 D CA 1.238 55.208 54.000 -0.050 0.000 0.861 500 D CB 0.082 40.852 40.800 -0.051 0.000 0.912 500 D HN 0.630 nan 8.370 nan 0.000 0.521 501 G N 0.399 109.076 108.800 -0.205 0.000 2.592 501 G HA2 0.121 4.081 3.960 -0.000 0.000 0.684 501 G HA3 0.121 4.081 3.960 -0.000 0.000 0.684 501 G C -0.673 174.077 174.900 -0.250 0.000 1.291 501 G CA -0.529 44.266 45.100 -0.510 0.000 0.891 501 G HN 0.334 nan 8.290 nan 0.000 0.544 502 A N -0.650 122.025 122.820 -0.240 0.000 2.320 502 A HA 0.860 5.179 4.320 -0.000 0.000 0.287 502 A C 0.606 178.154 177.584 -0.061 0.000 1.181 502 A CA 0.386 52.373 52.037 -0.083 0.000 0.831 502 A CB 0.570 19.548 19.000 -0.036 0.000 1.102 502 A HN 2.369 nan 8.150 nan 0.000 0.513 503 V N 0.259 120.160 119.914 -0.021 0.000 2.841 503 V HA 0.502 4.622 4.120 -0.000 0.000 0.310 503 V C -0.757 175.340 176.094 0.005 0.000 1.090 503 V CA -1.198 61.093 62.300 -0.015 0.000 0.930 503 V CB 1.875 33.686 31.823 -0.020 0.000 1.014 503 V HN 0.738 nan 8.190 nan 0.000 0.425 504 D N 2.361 122.763 120.400 0.003 0.000 2.424 504 D HA 0.292 4.932 4.640 -0.000 0.000 0.244 504 D C 0.010 176.312 176.300 0.003 0.000 1.134 504 D CA 0.252 54.256 54.000 0.007 0.000 0.881 504 D CB 2.078 42.879 40.800 0.002 0.000 1.191 504 D HN 0.524 nan 8.370 nan 0.000 0.445 505 V N 5.324 125.242 119.914 0.006 0.000 2.488 505 V HA 0.136 4.256 4.120 -0.000 0.000 0.277 505 V C -1.625 174.463 176.094 -0.010 0.000 1.046 505 V CA -1.236 61.062 62.300 -0.004 0.000 0.986 505 V CB 0.906 32.728 31.823 -0.001 0.000 0.989 505 V HN 0.459 nan 8.190 nan 0.000 0.475 506 P HA 0.044 nan 4.420 nan 0.000 0.268 506 P C 0.714 177.995 177.300 -0.032 0.000 1.205 506 P CA -0.007 63.080 63.100 -0.021 0.000 0.771 506 P CB 0.951 32.635 31.700 -0.027 0.000 0.858 507 E N 2.235 122.424 120.200 -0.018 0.000 2.130 507 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 507 E C 1.661 178.191 176.600 -0.117 0.000 0.998 507 E CA 1.918 58.303 56.400 -0.025 0.000 0.806 507 E CB -0.058 29.664 29.700 0.037 0.000 0.738 507 E HN 0.560 nan 8.360 nan 0.000 0.459 508 S N 0.318 115.959 115.700 -0.098 0.000 2.399 508 S HA -0.191 4.278 4.470 -0.000 0.000 0.231 508 S C 2.003 176.503 174.600 -0.167 0.000 1.022 508 S CA 1.125 59.242 58.200 -0.138 0.000 0.983 508 S CB -0.274 62.876 63.200 -0.083 0.000 0.803 508 S HN 0.107 nan 8.310 nan 0.000 0.480 509 R N 1.663 122.088 120.500 -0.125 0.000 2.075 509 R HA 0.229 4.569 4.340 -0.000 0.000 0.232 509 R C 2.032 178.242 176.300 -0.151 0.000 1.126 509 R CA 1.540 57.570 56.100 -0.117 0.000 0.963 509 R CB -1.219 29.033 30.300 -0.080 0.000 0.858 509 R HN 0.614 nan 8.270 nan 0.000 0.435 510 I N 0.310 120.783 120.570 -0.162 0.000 2.179 510 I HA -0.218 3.951 4.170 -0.000 0.000 0.242 510 I C 2.315 178.220 176.117 -0.354 0.000 1.088 510 I CA 1.360 62.560 61.300 -0.167 0.000 1.357 510 I CB -0.474 37.482 38.000 -0.072 0.000 1.051 510 I HN 0.212 nan 8.210 nan 0.000 0.409 511 A N 0.337 122.739 122.820 -0.696 0.000 1.917 511 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 511 A C 2.269 179.545 177.584 -0.514 0.000 1.182 511 A CA 1.920 53.223 52.037 -1.224 0.000 0.633 511 A CB -0.663 17.626 19.000 -1.185 0.000 0.819 511 A HN 0.449 nan 8.150 nan 0.000 0.448 512 E N -0.456 119.554 120.200 -0.317 0.000 2.038 512 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 512 E C 2.033 178.551 176.600 -0.138 0.000 1.000 512 E CA 1.395 57.687 56.400 -0.179 0.000 0.803 512 E CB -0.286 29.332 29.700 -0.137 0.000 0.750 512 E HN 0.654 nan 8.360 nan 0.000 0.448 513 L N 0.340 121.483 121.223 -0.134 0.000 2.046 513 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 513 L C 2.595 179.415 176.870 -0.083 0.000 1.077 513 L CA 1.056 55.840 54.840 -0.094 0.000 0.747 513 L CB -0.464 41.550 42.059 -0.075 0.000 0.896 513 L HN 0.144 nan 8.230 nan 0.000 0.432 514 A N 0.255 123.032 122.820 -0.071 0.000 1.877 514 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 514 A C 2.386 179.961 177.584 -0.015 0.000 1.186 514 A CA 1.569 53.614 52.037 0.012 0.000 0.620 514 A CB -0.488 18.632 19.000 0.199 0.000 0.822 514 A HN 0.332 nan 8.150 nan 0.000 0.443 515 R N -0.515 119.973 120.500 -0.020 0.000 2.096 515 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 515 R C 2.422 178.690 176.300 -0.053 0.000 1.127 515 R CA 1.158 57.252 56.100 -0.009 0.000 0.968 515 R CB -0.470 29.824 30.300 -0.010 0.000 0.861 515 R HN 0.513 nan 8.270 nan 0.000 0.440 516 A N 1.198 123.974 122.820 -0.073 0.000 1.930 516 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 516 A C 2.130 179.648 177.584 -0.111 0.000 1.175 516 A CA 1.084 53.074 52.037 -0.078 0.000 0.627 516 A CB -0.371 18.585 19.000 -0.073 0.000 0.815 516 A HN 0.159 nan 8.150 nan 0.000 0.443 517 I N -0.309 120.165 120.570 -0.159 0.000 2.179 517 I HA -0.256 3.913 4.170 -0.000 0.000 0.242 517 I C 2.292 178.219 176.117 -0.316 0.000 1.088 517 I CA 1.308 62.451 61.300 -0.262 0.000 1.357 517 I CB -0.275 37.492 38.000 -0.389 0.000 1.051 517 I HN 0.299 nan 8.210 nan 0.000 0.409 518 I N 0.352 120.748 120.570 -0.291 0.000 2.163 518 I HA -0.316 3.853 4.170 -0.000 0.000 0.243 518 I C 2.532 178.598 176.117 -0.085 0.000 1.085 518 I CA 1.555 62.749 61.300 -0.178 0.000 1.347 518 I CB -0.381 37.596 38.000 -0.037 0.000 1.044 518 I HN 0.263 nan 8.210 nan 0.000 0.408 519 E N 0.251 120.410 120.200 -0.067 0.000 2.058 519 E HA -0.262 4.087 4.350 -0.000 0.000 0.194 519 E C 2.303 178.876 176.600 -0.046 0.000 0.997 519 E CA 1.702 58.077 56.400 -0.041 0.000 0.801 519 E CB -0.058 29.620 29.700 -0.037 0.000 0.746 519 E HN 0.340 nan 8.360 nan 0.000 0.450 520 S N 0.224 115.884 115.700 -0.066 0.000 2.383 520 S HA -0.169 4.300 4.470 -0.000 0.000 0.229 520 S C 1.820 176.391 174.600 -0.047 0.000 1.030 520 S CA 1.100 59.266 58.200 -0.058 0.000 1.002 520 S CB -0.128 63.028 63.200 -0.072 0.000 0.829 520 S HN 0.192 nan 8.310 nan 0.000 0.467 521 R N 0.890 121.353 120.500 -0.061 0.000 2.240 521 R HA 0.197 4.536 4.340 -0.000 0.000 0.203 521 R C 0.885 177.185 176.300 -0.001 0.000 1.011 521 R CA 0.311 56.397 56.100 -0.024 0.000 1.007 521 R CB -0.187 30.104 30.300 -0.015 0.000 0.911 521 R HN 0.355 nan 8.270 nan 0.000 0.468 522 S N 0.000 115.697 115.700 -0.005 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 0.005 0.000 1.107 522 S CB 0.000 63.204 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517