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_X 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 RSG 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 68.896 68.868 0.047 0.000 0.612 302 T N 2.570 117.162 114.554 0.064 0.000 2.991 302 T HA 0.672 5.033 4.350 0.017 0.000 0.303 302 T C -0.893 173.855 174.700 0.079 0.000 1.015 302 T CA -0.504 61.643 62.100 0.078 0.000 1.007 302 T CB 0.829 69.750 68.868 0.088 0.000 1.034 302 T HN 0.489 nan 8.240 nan 0.000 0.446 303 I N 3.309 123.932 120.570 0.090 0.000 2.466 303 I HA 0.635 4.816 4.170 0.017 0.000 0.289 303 I C -0.194 175.987 176.117 0.107 0.000 1.026 303 I CA -1.200 60.158 61.300 0.097 0.000 1.078 303 I CB 1.949 40.011 38.000 0.104 0.000 1.249 303 I HN 0.443 nan 8.210 nan 0.000 0.429 304 V N 2.786 122.766 119.914 0.110 0.000 2.960 304 V HA 1.036 5.167 4.120 0.017 0.000 0.315 304 V C -0.460 175.715 176.094 0.135 0.000 1.087 304 V CA -0.561 61.812 62.300 0.121 0.000 0.982 304 V CB 1.772 33.660 31.823 0.109 0.000 1.039 304 V HN 0.834 nan 8.190 nan 0.000 0.437 305 A N 3.747 126.659 122.820 0.153 0.000 2.488 305 A HA 0.945 5.276 4.320 0.017 0.000 0.298 305 A C -1.209 176.488 177.584 0.188 0.000 1.044 305 A CA -0.517 51.619 52.037 0.165 0.000 0.693 305 A CB 1.654 20.750 19.000 0.160 0.000 1.272 305 A HN 2.249 nan 8.150 nan 0.000 0.402 306 L N -1.177 120.175 121.223 0.214 0.000 2.466 306 L HA 0.764 5.114 4.340 0.017 0.000 0.258 306 L C -0.798 176.249 176.870 0.294 0.000 0.973 306 L CA -0.854 54.144 54.840 0.262 0.000 0.826 306 L CB 1.407 43.660 42.059 0.323 0.000 1.372 306 L HN 0.517 nan 8.230 nan 0.000 0.409 307 K N 1.474 122.052 120.400 0.298 0.000 2.143 307 K HA 0.661 4.991 4.320 0.017 0.000 0.272 307 K C -1.420 175.377 176.600 0.329 0.000 1.001 307 K CA -0.482 55.936 56.287 0.218 0.000 0.915 307 K CB 1.343 33.922 32.500 0.131 0.000 1.047 307 K HN 0.751 nan 8.250 nan 0.000 0.458 308 Y N -0.921 119.474 120.300 0.159 0.000 2.609 308 Y HA 0.494 5.054 4.550 0.017 0.000 0.342 308 Y C -2.947 173.000 175.900 0.079 0.000 1.058 308 Y CA -3.693 54.465 58.100 0.097 0.000 1.055 308 Y CB 0.402 38.905 38.460 0.072 0.000 1.292 308 Y HN 0.393 nan 8.280 nan 0.000 0.476 309 P HA 0.170 nan 4.420 nan 0.000 0.257 309 P C 0.699 178.016 177.300 0.027 0.000 1.189 309 P CA 2.376 65.522 63.100 0.076 0.000 0.780 309 P CB 0.275 32.046 31.700 0.117 0.000 0.772 310 G N 2.137 110.887 108.800 -0.083 0.000 2.194 310 G HA2 0.002 3.972 3.960 0.017 0.000 0.236 310 G HA3 0.002 3.972 3.960 0.017 0.000 0.236 310 G C 0.355 175.155 174.900 -0.166 0.000 0.987 310 G CA -0.275 44.808 45.100 -0.028 0.000 0.635 310 G HN 0.941 nan 8.290 nan 0.000 0.520 311 G N -2.221 106.144 108.800 -0.724 0.000 2.428 311 G HA2 0.678 4.648 3.960 0.017 0.000 0.305 311 G HA3 0.678 4.648 3.960 0.017 0.000 0.305 311 G C -1.518 172.986 174.900 -0.660 0.000 1.260 311 G CA 0.428 45.163 45.100 -0.608 0.000 0.853 311 G HN 1.552 nan 8.290 nan 0.000 0.480 312 V N -1.147 118.676 119.914 -0.152 0.000 3.087 312 V HA 0.821 4.951 4.120 0.017 0.000 0.306 312 V C -1.287 174.998 176.094 0.318 0.000 1.187 312 V CA -0.559 61.805 62.300 0.107 0.000 0.999 312 V CB 1.947 33.828 31.823 0.096 0.000 1.049 312 V HN 1.521 nan 8.190 nan 0.000 0.431 313 V N 6.935 127.041 119.914 0.319 0.000 2.789 313 V HA 0.775 4.905 4.120 0.017 0.000 0.311 313 V C -0.801 175.406 176.094 0.189 0.000 1.073 313 V CA -0.513 61.937 62.300 0.250 0.000 0.921 313 V CB 1.870 33.826 31.823 0.222 0.000 1.009 313 V HN 1.036 nan 8.190 nan 0.000 0.426 314 M N 6.230 125.923 119.600 0.154 0.000 2.327 314 M HA 0.884 5.374 4.480 0.017 0.000 0.298 314 M C -1.046 175.319 176.300 0.109 0.000 1.065 314 M CA -0.364 55.019 55.300 0.138 0.000 0.916 314 M CB 1.828 34.515 32.600 0.144 0.000 1.630 314 M HN 0.946 nan 8.290 nan 0.000 0.442 315 A N 2.951 125.832 122.820 0.102 0.000 2.475 315 A HA 0.976 5.307 4.320 0.017 0.000 0.301 315 A C -0.839 176.792 177.584 0.079 0.000 1.059 315 A CA -0.499 51.588 52.037 0.082 0.000 0.710 315 A CB 1.910 20.959 19.000 0.082 0.000 1.288 315 A HN 0.959 nan 8.150 nan 0.000 0.408 316 G N 0.886 109.723 108.800 0.063 0.000 2.667 316 G HA2 0.567 4.537 3.960 0.017 0.000 0.298 316 G HA3 0.567 4.537 3.960 0.017 0.000 0.298 316 G C -0.936 173.993 174.900 0.048 0.000 1.377 316 G CA -0.317 44.817 45.100 0.056 0.000 0.964 316 G HN 0.888 nan 8.290 nan 0.000 0.493 317 D N -0.052 120.376 120.400 0.046 0.000 2.414 317 D HA 0.201 4.851 4.640 0.017 0.000 0.251 317 D C 0.161 176.471 176.300 0.017 0.000 1.252 317 D CA -0.499 53.522 54.000 0.034 0.000 0.999 317 D CB 1.279 42.095 40.800 0.028 0.000 1.093 317 D HN 0.235 nan 8.370 nan 0.000 0.515 318 R N -0.752 119.750 120.500 0.003 0.000 2.508 318 R HA 0.149 4.499 4.340 0.017 0.000 0.300 318 R C 0.540 176.833 176.300 -0.012 0.000 0.970 318 R CA -0.437 55.658 56.100 -0.008 0.000 1.102 318 R CB -0.125 30.165 30.300 -0.018 0.000 1.246 318 R HN 0.481 nan 8.270 nan 0.000 0.539 319 R N 1.785 122.279 120.500 -0.009 0.000 2.410 319 R HA 0.248 4.598 4.340 0.017 0.000 0.288 319 R C -0.473 175.825 176.300 -0.003 0.000 1.051 319 R CA 0.071 56.164 56.100 -0.012 0.000 1.021 319 R CB 0.834 31.124 30.300 -0.016 0.000 1.032 319 R HN 0.064 nan 8.270 nan 0.000 0.481 320 S N 1.681 117.378 115.700 -0.005 0.000 2.536 320 S HA 0.594 5.074 4.470 0.017 0.000 0.287 320 S C -0.657 173.941 174.600 -0.004 0.000 1.101 320 S CA -0.615 57.584 58.200 -0.001 0.000 0.950 320 S CB 2.044 65.244 63.200 0.001 0.000 1.056 320 S HN 0.747 nan 8.310 nan 0.000 0.481 321 T N -0.289 114.263 114.554 -0.002 0.000 2.887 321 T HA 0.679 5.039 4.350 0.017 0.000 0.292 321 T C -1.329 173.368 174.700 -0.004 0.000 1.087 321 T CA -0.867 61.230 62.100 -0.004 0.000 1.009 321 T CB 1.671 70.537 68.868 -0.003 0.000 1.203 321 T HN 0.698 nan 8.240 nan 0.000 0.518 322 Q N 0.769 120.567 119.800 -0.005 0.000 2.589 322 Q HA 0.502 4.852 4.340 0.017 0.000 0.245 322 Q C 0.550 176.548 176.000 -0.004 0.000 0.931 322 Q CA -0.505 55.295 55.803 -0.004 0.000 0.730 322 Q CB 1.410 30.145 28.738 -0.005 0.000 1.315 322 Q HN 1.378 nan 8.270 nan 0.000 0.469 323 G N 3.103 111.902 108.800 -0.002 0.000 2.556 323 G HA2 -0.371 3.600 3.960 0.017 0.000 0.283 323 G HA3 -0.371 3.600 3.960 0.017 0.000 0.283 323 G C 0.527 175.425 174.900 -0.002 0.000 1.177 323 G CA 0.325 45.424 45.100 -0.002 0.000 0.978 323 G HN 0.596 nan 8.290 nan 0.000 0.554 324 N N 0.739 119.437 118.700 -0.004 0.000 2.457 324 N HA 0.077 4.827 4.740 0.017 0.000 0.180 324 N C 1.248 176.753 175.510 -0.008 0.000 1.050 324 N CA 0.662 53.709 53.050 -0.006 0.000 0.906 324 N CB -0.127 38.357 38.487 -0.006 0.000 0.968 324 N HN 0.542 nan 8.380 nan 0.000 0.445 325 M N 0.916 120.511 119.600 -0.008 0.000 2.217 325 M HA 0.207 4.698 4.480 0.017 0.000 0.354 325 M C 0.127 176.420 176.300 -0.011 0.000 1.225 325 M CA -0.000 55.294 55.300 -0.010 0.000 1.137 325 M CB 1.299 33.894 32.600 -0.008 0.000 1.576 325 M HN -0.190 nan 8.290 nan 0.000 0.461 326 I N 2.486 123.048 120.570 -0.014 0.000 2.363 326 I HA 0.005 4.185 4.170 0.017 0.000 0.292 326 I C 1.081 177.190 176.117 -0.014 0.000 1.075 326 I CA 0.050 61.341 61.300 -0.016 0.000 1.333 326 I CB 0.875 38.862 38.000 -0.021 0.000 1.415 326 I HN 0.850 nan 8.210 nan 0.000 0.502 327 S N 3.596 119.290 115.700 -0.011 0.000 2.502 327 S HA 0.295 4.776 4.470 0.017 0.000 0.215 327 S C 0.680 175.274 174.600 -0.010 0.000 1.009 327 S CA -0.031 58.163 58.200 -0.009 0.000 0.908 327 S CB 0.594 63.790 63.200 -0.007 0.000 0.801 327 S HN 0.670 nan 8.310 nan 0.000 0.505 328 G N 0.045 108.838 108.800 -0.011 0.000 2.696 328 G HA2 0.622 4.592 3.960 0.017 0.000 0.295 328 G HA3 0.622 4.592 3.960 0.017 0.000 0.295 328 G C -0.392 174.497 174.900 -0.018 0.000 1.398 328 G CA -0.974 44.119 45.100 -0.012 0.000 0.920 328 G HN 0.119 nan 8.290 nan 0.000 0.492 329 R N -0.594 119.893 120.500 -0.022 0.000 2.541 329 R HA 0.182 4.532 4.340 0.017 0.000 0.332 329 R C -0.156 176.123 176.300 -0.034 0.000 0.951 329 R CA 0.437 56.517 56.100 -0.033 0.000 1.136 329 R CB 1.027 31.301 30.300 -0.042 0.000 1.449 329 R HN 0.595 nan 8.270 nan 0.000 0.531 330 D N -0.653 119.734 120.400 -0.022 0.000 2.620 330 D HA 0.076 4.726 4.640 0.017 0.000 0.260 330 D C -0.088 176.204 176.300 -0.014 0.000 1.367 330 D CA -0.337 53.651 54.000 -0.019 0.000 0.805 330 D CB 0.372 41.163 40.800 -0.015 0.000 1.096 330 D HN -0.252 nan 8.370 nan 0.000 0.488 331 V N 0.930 120.837 119.914 -0.012 0.000 2.763 331 V HA 0.108 4.238 4.120 0.017 0.000 0.306 331 V C 0.805 176.881 176.094 -0.030 0.000 1.059 331 V CA -0.010 62.284 62.300 -0.010 0.000 1.138 331 V CB 0.505 32.329 31.823 0.002 0.000 0.940 331 V HN 0.191 nan 8.190 nan 0.000 0.489 332 R N 3.636 124.099 120.500 -0.061 0.000 2.295 332 R HA 0.411 4.761 4.340 0.017 0.000 0.324 332 R C 0.271 176.442 176.300 -0.216 0.000 0.968 332 R CA -0.517 55.498 56.100 -0.141 0.000 0.837 332 R CB 1.383 31.570 30.300 -0.189 0.000 1.133 332 R HN 0.645 nan 8.270 nan 0.000 0.450 333 K N 1.048 121.347 120.400 -0.168 0.000 2.373 333 K HA 0.172 4.502 4.320 0.017 0.000 0.200 333 K C -0.157 176.388 176.600 -0.091 0.000 1.054 333 K CA 0.144 56.383 56.287 -0.080 0.000 1.065 333 K CB 1.212 33.726 32.500 0.023 0.000 0.886 333 K HN 0.192 nan 8.250 nan 0.000 0.546 334 V N 2.096 121.876 119.914 -0.223 0.000 2.384 334 V HA 0.326 4.457 4.120 0.017 0.000 0.287 334 V C -1.038 174.924 176.094 -0.220 0.000 1.020 334 V CA -0.841 61.411 62.300 -0.079 0.000 0.850 334 V CB 0.505 32.327 31.823 -0.002 0.000 0.987 334 V HN 0.065 nan 8.190 nan 0.000 0.436 335 Y N 3.721 124.069 120.300 0.081 0.000 2.468 335 Y HA 0.603 5.163 4.550 0.017 0.000 0.342 335 Y C 0.258 176.207 175.900 0.082 0.000 1.021 335 Y CA -0.956 57.189 58.100 0.076 0.000 1.079 335 Y CB 1.844 40.353 38.460 0.082 0.000 1.226 335 Y HN 0.431 nan 8.280 nan 0.000 0.460 336 I N 2.562 123.265 120.570 0.222 0.000 2.379 336 I HA 0.049 4.229 4.170 0.017 0.000 0.290 336 I C 0.736 176.943 176.117 0.149 0.000 1.063 336 I CA 0.122 61.510 61.300 0.147 0.000 1.351 336 I CB 1.071 39.120 38.000 0.083 0.000 1.410 336 I HN 0.859 nan 8.210 nan 0.000 0.505 337 T N 0.470 115.108 114.554 0.140 0.000 3.057 337 T HA 0.115 4.475 4.350 0.017 0.000 0.254 337 T C 0.131 174.832 174.700 0.001 0.000 1.094 337 T CA -0.013 62.135 62.100 0.081 0.000 1.088 337 T CB -0.084 68.860 68.868 0.127 0.000 0.934 337 T HN 0.722 nan 8.240 nan 0.000 0.497 338 D N -0.609 119.805 120.400 0.023 0.000 2.713 338 D HA 0.137 4.787 4.640 0.017 0.000 0.306 338 D C -0.497 175.798 176.300 -0.010 0.000 1.299 338 D CA -0.647 53.356 54.000 0.005 0.000 0.823 338 D CB 0.174 40.974 40.800 0.001 0.000 1.353 338 D HN -0.224 nan 8.370 nan 0.000 0.447 339 D N -1.068 119.302 120.400 -0.049 0.000 2.265 339 D HA -0.125 4.525 4.640 0.017 0.000 0.208 339 D C 0.271 176.256 176.300 -0.526 0.000 0.977 339 D CA 1.432 55.278 54.000 -0.258 0.000 0.871 339 D CB 0.067 40.689 40.800 -0.295 0.000 0.925 339 D HN 0.362 nan 8.370 nan 0.000 0.485 340 Y N -0.674 119.670 120.300 0.074 0.000 2.707 340 Y HA 0.166 4.726 4.550 0.017 0.000 0.249 340 Y C 0.369 176.366 175.900 0.161 0.000 1.166 340 Y CA -0.418 57.747 58.100 0.109 0.000 1.184 340 Y CB 0.754 39.287 38.460 0.121 0.000 1.240 340 Y HN -0.201 nan 8.280 nan 0.000 0.547 341 T N -1.794 112.892 114.554 0.221 0.000 2.923 341 T HA 0.905 5.265 4.350 0.017 0.000 0.311 341 T C -0.879 173.945 174.700 0.207 0.000 1.183 341 T CA -0.780 61.477 62.100 0.262 0.000 1.020 341 T CB 2.062 71.114 68.868 0.306 0.000 1.165 341 T HN 0.083 nan 8.240 nan 0.000 0.482 342 A N 1.472 124.431 122.820 0.232 0.000 2.435 342 A HA 0.868 5.198 4.320 0.017 0.000 0.304 342 A C -0.319 177.409 177.584 0.241 0.000 1.064 342 A CA -0.909 51.257 52.037 0.216 0.000 0.727 342 A CB 1.815 20.922 19.000 0.178 0.000 1.284 342 A HN 0.943 nan 8.150 nan 0.000 0.415 343 T N 0.863 115.569 114.554 0.255 0.000 2.848 343 T HA 0.673 5.034 4.350 0.017 0.000 0.285 343 T C 0.060 174.917 174.700 0.262 0.000 0.995 343 T CA -0.126 62.110 62.100 0.226 0.000 0.970 343 T CB 1.746 70.728 68.868 0.190 0.000 0.976 343 T HN 1.158 nan 8.240 nan 0.000 0.441 344 G N 2.292 111.215 108.800 0.204 0.000 2.461 344 G HA2 0.751 4.721 3.960 0.017 0.000 0.323 344 G HA3 0.751 4.721 3.960 0.017 0.000 0.323 344 G C -0.929 174.077 174.900 0.178 0.000 1.229 344 G CA -0.667 44.551 45.100 0.196 0.000 0.941 344 G HN 0.735 nan 8.290 nan 0.000 0.477 345 I N 0.952 121.636 120.570 0.190 0.000 2.608 345 I HA 0.677 4.857 4.170 0.017 0.000 0.295 345 I C 0.116 176.303 176.117 0.116 0.000 1.049 345 I CA -1.080 60.312 61.300 0.153 0.000 1.063 345 I CB 2.285 40.382 38.000 0.162 0.000 1.248 345 I HN 0.600 nan 8.210 nan 0.000 0.424 346 A N 3.372 126.249 122.820 0.095 0.000 2.384 346 A HA 1.014 5.344 4.320 0.017 0.000 0.312 346 A C 0.111 177.722 177.584 0.045 0.000 1.113 346 A CA 0.035 52.114 52.037 0.069 0.000 0.779 346 A CB 1.629 20.673 19.000 0.073 0.000 1.307 346 A HN 1.250 nan 8.150 nan 0.000 0.436 347 G N -0.654 108.163 108.800 0.027 0.000 2.443 347 G HA2 0.101 4.072 3.960 0.017 0.000 0.209 347 G HA3 0.101 4.072 3.960 0.017 0.000 0.209 347 G C -0.066 174.824 174.900 -0.018 0.000 1.176 347 G CA -0.167 44.936 45.100 0.005 0.000 1.074 347 G HN 1.393 nan 8.290 nan 0.000 0.577 348 T N 2.020 116.545 114.554 -0.048 0.000 2.817 348 T HA 0.469 4.829 4.350 0.017 0.000 0.295 348 T C 1.757 176.412 174.700 -0.075 0.000 0.958 348 T CA 1.090 63.152 62.100 -0.063 0.000 1.157 348 T CB 1.185 70.001 68.868 -0.085 0.000 0.898 348 T HN 1.628 nan 8.240 nan 0.000 0.536 349 A N 4.028 126.822 122.820 -0.044 0.000 1.908 349 A HA -0.001 4.329 4.320 0.017 0.000 0.218 349 A C 2.536 180.090 177.584 -0.052 0.000 1.181 349 A CA 1.742 53.761 52.037 -0.030 0.000 0.627 349 A CB -0.982 18.013 19.000 -0.007 0.000 0.818 349 A HN 0.921 nan 8.150 nan 0.000 0.445 350 A N -0.540 122.240 122.820 -0.067 0.000 1.858 350 A HA -0.037 4.293 4.320 0.017 0.000 0.216 350 A C 2.245 179.747 177.584 -0.136 0.000 1.190 350 A CA 1.967 53.958 52.037 -0.076 0.000 0.617 350 A CB -1.042 17.917 19.000 -0.068 0.000 0.827 350 A HN 0.453 nan 8.150 nan 0.000 0.443 351 V N -0.074 119.712 119.914 -0.213 0.000 2.343 351 V HA -0.227 3.903 4.120 0.017 0.000 0.247 351 V C 3.052 178.830 176.094 -0.527 0.000 1.051 351 V CA 1.845 63.895 62.300 -0.416 0.000 1.036 351 V CB -1.411 30.096 31.823 -0.526 0.000 0.654 351 V HN 0.626 nan 8.190 nan 0.000 0.451 352 A N 0.017 122.642 122.820 -0.325 0.000 1.892 352 A HA -0.200 4.130 4.320 0.017 0.000 0.218 352 A C 2.403 179.941 177.584 -0.077 0.000 1.188 352 A CA 2.390 54.327 52.037 -0.167 0.000 0.631 352 A CB -0.799 18.184 19.000 -0.028 0.000 0.822 352 A HN 0.348 nan 8.150 nan 0.000 0.447 353 V N -0.341 119.536 119.914 -0.062 0.000 2.427 353 V HA -0.230 3.900 4.120 0.017 0.000 0.248 353 V C 2.460 178.496 176.094 -0.098 0.000 1.051 353 V CA 2.182 64.448 62.300 -0.056 0.000 1.048 353 V CB -0.668 31.165 31.823 0.016 0.000 0.666 353 V HN 0.707 nan 8.190 nan 0.000 0.456 354 E N -0.389 119.760 120.200 -0.084 0.000 2.051 354 E HA -0.202 4.158 4.350 0.017 0.000 0.192 354 E C 2.211 178.859 176.600 0.079 0.000 0.991 354 E CA 1.373 57.752 56.400 -0.035 0.000 0.799 354 E CB -0.090 29.566 29.700 -0.074 0.000 0.748 354 E HN 0.485 nan 8.360 nan 0.000 0.449 355 F N 0.763 120.649 119.950 -0.107 0.000 2.069 355 F HA -0.170 4.367 4.527 0.017 0.000 0.298 355 F C 2.443 178.164 175.800 -0.132 0.000 1.113 355 F CA 1.167 59.093 58.000 -0.124 0.000 1.214 355 F CB -1.368 37.540 39.000 -0.154 0.000 0.978 355 F HN 0.089 nan 8.300 nan 0.000 0.474 356 A N -0.326 122.488 122.820 -0.009 0.000 1.902 356 A HA -0.217 4.113 4.320 0.017 0.000 0.217 356 A C 2.414 179.898 177.584 -0.167 0.000 1.181 356 A CA 1.812 53.726 52.037 -0.206 0.000 0.623 356 A CB -0.799 17.723 19.000 -0.796 0.000 0.818 356 A HN 0.321 nan 8.150 nan 0.000 0.443 357 R N -1.158 119.236 120.500 -0.176 0.000 2.066 357 R HA -0.091 4.259 4.340 0.017 0.000 0.232 357 R C 2.020 178.309 176.300 -0.019 0.000 1.131 357 R CA 1.494 57.539 56.100 -0.091 0.000 0.955 357 R CB -0.380 29.876 30.300 -0.073 0.000 0.851 357 R HN 0.394 nan 8.270 nan 0.000 0.432 358 L N 0.104 121.337 121.223 0.017 0.000 2.046 358 L HA -0.178 4.173 4.340 0.017 0.000 0.208 358 L C 1.988 178.890 176.870 0.053 0.000 1.077 358 L CA 1.705 56.563 54.840 0.030 0.000 0.747 358 L CB -0.985 41.107 42.059 0.056 0.000 0.896 358 L HN 0.237 nan 8.230 nan 0.000 0.432 359 Y N 0.149 120.399 120.300 -0.084 0.000 2.181 359 Y HA -0.231 4.330 4.550 0.017 0.000 0.288 359 Y C 2.380 178.241 175.900 -0.065 0.000 1.146 359 Y CA 1.601 59.637 58.100 -0.106 0.000 1.164 359 Y CB -0.672 37.699 38.460 -0.148 0.000 0.982 359 Y HN 0.217 nan 8.280 nan 0.000 0.515 360 A N -0.813 121.960 122.820 -0.078 0.000 1.902 360 A HA -0.146 4.184 4.320 0.017 0.000 0.217 360 A C 2.415 179.937 177.584 -0.102 0.000 1.181 360 A CA 1.970 53.924 52.037 -0.138 0.000 0.623 360 A CB -1.310 17.663 19.000 -0.046 0.000 0.818 360 A HN 0.324 nan 8.150 nan 0.000 0.443 361 V N -0.061 119.821 119.914 -0.054 0.000 2.343 361 V HA -0.266 3.865 4.120 0.017 0.000 0.247 361 V C 2.529 178.613 176.094 -0.017 0.000 1.051 361 V CA 2.329 64.613 62.300 -0.026 0.000 1.036 361 V CB -0.627 31.178 31.823 -0.030 0.000 0.654 361 V HN 0.782 nan 8.190 nan 0.000 0.451 362 E N -0.393 119.777 120.200 -0.050 0.000 2.110 362 E HA -0.235 4.126 4.350 0.017 0.000 0.193 362 E C 2.163 178.767 176.600 0.007 0.000 0.988 362 E CA 1.137 57.528 56.400 -0.016 0.000 0.804 362 E CB -0.025 29.664 29.700 -0.019 0.000 0.745 362 E HN 0.367 nan 8.360 nan 0.000 0.458 363 L N 1.275 122.409 121.223 -0.148 0.000 2.027 363 L HA -0.147 4.203 4.340 0.017 0.000 0.206 363 L C 2.336 179.216 176.870 0.017 0.000 1.074 363 L CA 1.919 56.675 54.840 -0.141 0.000 0.745 363 L CB -0.735 41.131 42.059 -0.323 0.000 0.898 363 L HN 0.212 nan 8.230 nan 0.000 0.433 364 E N -1.919 118.291 120.200 0.017 0.000 2.208 364 E HA -0.254 4.106 4.350 0.017 0.000 0.193 364 E C 2.137 178.795 176.600 0.098 0.000 0.988 364 E CA 0.644 57.075 56.400 0.053 0.000 0.828 364 E CB 0.037 29.755 29.700 0.031 0.000 0.763 364 E HN 0.576 nan 8.360 nan 0.000 0.478 365 H N -0.862 118.219 119.070 0.018 0.000 2.353 365 H HA -0.183 4.383 4.556 0.017 0.000 0.300 365 H C 1.731 177.079 175.328 0.033 0.000 1.090 365 H CA 2.157 58.217 56.048 0.020 0.000 1.327 365 H CB -0.309 29.465 29.762 0.021 0.000 1.383 365 H HN 0.283 nan 8.280 nan 0.000 0.508 366 Y N 1.102 121.417 120.300 0.025 0.000 2.145 366 Y HA -0.182 4.379 4.550 0.018 0.000 0.286 366 Y C 2.671 178.536 175.900 -0.059 0.000 1.145 366 Y CA 2.073 60.152 58.100 -0.035 0.000 1.148 366 Y CB -0.201 38.258 38.460 -0.002 0.000 0.981 366 Y HN 0.371 nan 8.280 nan 0.000 0.507 367 E N 0.126 120.408 120.200 0.136 0.000 2.085 367 E HA -0.260 4.100 4.350 0.017 0.000 0.194 367 E C 2.045 178.611 176.600 -0.056 0.000 0.994 367 E CA 1.655 58.096 56.400 0.067 0.000 0.801 367 E CB -0.045 29.709 29.700 0.090 0.000 0.743 367 E HN 0.494 nan 8.360 nan 0.000 0.453 368 K N -0.033 120.317 120.400 -0.083 0.000 2.103 368 K HA -0.068 4.262 4.320 0.017 0.000 0.204 368 K C 2.280 178.776 176.600 -0.174 0.000 1.052 368 K CA 0.774 56.997 56.287 -0.106 0.000 0.945 368 K CB -0.011 32.437 32.500 -0.088 0.000 0.722 368 K HN 0.182 nan 8.250 nan 0.000 0.443 369 L N 0.914 121.967 121.223 -0.283 0.000 2.109 369 L HA -0.145 4.205 4.340 0.017 0.000 0.207 369 L C 1.963 178.652 176.870 -0.302 0.000 1.086 369 L CA 1.049 55.699 54.840 -0.317 0.000 0.760 369 L CB -0.046 41.756 42.059 -0.428 0.000 0.910 369 L HN 0.143 nan 8.230 nan 0.000 0.437 370 E N -0.888 119.075 120.200 -0.394 0.000 2.431 370 E HA 0.102 4.463 4.350 0.017 0.000 0.200 370 E C 1.599 178.097 176.600 -0.171 0.000 0.995 370 E CA 0.840 57.031 56.400 -0.348 0.000 0.915 370 E CB 0.750 30.071 29.700 -0.632 0.000 0.930 370 E HN 0.425 nan 8.360 nan 0.000 0.496 371 G N 1.091 109.818 108.800 -0.122 0.000 2.195 371 G HA2 -0.256 3.714 3.960 0.017 0.000 0.246 371 G HA3 -0.256 3.714 3.960 0.017 0.000 0.246 371 G C 0.200 175.101 174.900 0.002 0.000 0.984 371 G CA 0.429 45.500 45.100 -0.049 0.000 0.633 371 G HN 0.294 nan 8.290 nan 0.000 0.525 372 V N 1.701 121.633 119.914 0.031 0.000 3.049 372 V HA 0.826 4.957 4.120 0.017 0.000 0.309 372 V C -2.268 173.945 176.094 0.197 0.000 1.148 372 V CA -1.511 60.852 62.300 0.105 0.000 0.990 372 V CB 2.625 34.512 31.823 0.105 0.000 1.039 372 V HN 0.109 nan 8.190 nan 0.000 0.430 373 P HA 0.289 nan 4.420 nan 0.000 0.274 373 P C -0.338 177.072 177.300 0.183 0.000 1.237 373 P CA -0.313 62.911 63.100 0.205 0.000 0.793 373 P CB 0.877 32.670 31.700 0.155 0.000 0.977 374 L N 0.934 122.171 121.223 0.024 0.000 2.483 374 L HA 0.091 4.441 4.340 0.017 0.000 0.275 374 L C 1.569 178.422 176.870 -0.029 0.000 1.220 374 L CA 0.047 54.764 54.840 -0.205 0.000 0.833 374 L CB -0.116 41.692 42.059 -0.419 0.000 1.102 374 L HN 0.512 nan 8.230 nan 0.000 0.490 375 T N -1.535 113.002 114.554 -0.028 0.000 2.856 375 T HA -0.010 4.350 4.350 0.017 0.000 0.306 375 T C 0.894 175.622 174.700 0.048 0.000 1.062 375 T CA -0.328 61.821 62.100 0.082 0.000 1.083 375 T CB 0.461 69.355 68.868 0.044 0.000 0.984 375 T HN 0.431 nan 8.240 nan 0.000 0.542 376 F N 1.705 121.646 119.950 -0.015 0.000 2.161 376 F HA -0.013 4.524 4.527 0.017 0.000 0.300 376 F C 2.573 178.319 175.800 -0.090 0.000 1.089 376 F CA 1.612 59.586 58.000 -0.044 0.000 1.282 376 F CB -1.027 37.944 39.000 -0.048 0.000 1.010 376 F HN 0.779 nan 8.300 nan 0.000 0.485 377 A N 0.021 122.785 122.820 -0.094 0.000 1.902 377 A HA -0.082 4.249 4.320 0.017 0.000 0.217 377 A C 2.519 179.909 177.584 -0.322 0.000 1.181 377 A CA 1.701 53.594 52.037 -0.240 0.000 0.623 377 A CB -1.759 17.170 19.000 -0.119 0.000 0.818 377 A HN 0.479 nan 8.150 nan 0.000 0.443 378 G N -0.492 108.165 108.800 -0.239 0.000 2.422 378 G HA2 -0.192 3.778 3.960 0.017 0.000 0.218 378 G HA3 -0.192 3.778 3.960 0.017 0.000 0.218 378 G C 1.652 176.386 174.900 -0.277 0.000 1.140 378 G CA 1.018 45.965 45.100 -0.255 0.000 0.775 378 G HN 0.586 nan 8.290 nan 0.000 0.545 379 K N -0.120 120.095 120.400 -0.309 0.000 2.057 379 K HA 0.071 4.401 4.320 0.017 0.000 0.206 379 K C 2.383 178.853 176.600 -0.216 0.000 1.050 379 K CA 0.759 56.904 56.287 -0.237 0.000 0.935 379 K CB -0.205 32.125 32.500 -0.283 0.000 0.715 379 K HN 0.307 nan 8.250 nan 0.000 0.439 380 I N 1.472 121.764 120.570 -0.463 0.000 2.142 380 I HA -0.320 3.861 4.170 0.017 0.000 0.240 380 I C 2.270 178.182 176.117 -0.341 0.000 1.078 380 I CA 1.166 62.212 61.300 -0.424 0.000 1.343 380 I CB -0.356 37.191 38.000 -0.754 0.000 1.046 380 I HN 0.206 nan 8.210 nan 0.000 0.405 381 N N 0.881 119.338 118.700 -0.405 0.000 2.104 381 N HA -0.198 4.552 4.740 0.017 0.000 0.190 381 N C 1.916 177.346 175.510 -0.134 0.000 1.024 381 N CA 1.428 54.317 53.050 -0.268 0.000 0.853 381 N CB 0.009 38.368 38.487 -0.213 0.000 1.008 381 N HN 0.061 nan 8.380 nan 0.000 0.424 382 R N 0.068 120.501 120.500 -0.113 0.000 2.096 382 R HA -0.062 4.289 4.340 0.017 0.000 0.235 382 R C 1.934 178.157 176.300 -0.129 0.000 1.127 382 R CA 0.506 56.572 56.100 -0.056 0.000 0.968 382 R CB -1.320 28.991 30.300 0.018 0.000 0.861 382 R HN 0.332 nan 8.270 nan 0.000 0.440 383 L N 0.724 121.796 121.223 -0.253 0.000 2.044 383 L HA 0.049 4.399 4.340 0.017 0.000 0.205 383 L C 2.142 178.682 176.870 -0.549 0.000 1.075 383 L CA 1.915 56.331 54.840 -0.707 0.000 0.747 383 L CB -0.960 40.416 42.059 -1.139 0.000 0.903 383 L HN 0.143 nan 8.230 nan 0.000 0.435 384 A N -0.246 122.478 122.820 -0.160 0.000 1.908 384 A HA -0.207 4.124 4.320 0.017 0.000 0.218 384 A C 2.301 179.873 177.584 -0.020 0.000 1.181 384 A CA 2.197 54.296 52.037 0.103 0.000 0.627 384 A CB -0.896 18.313 19.000 0.348 0.000 0.818 384 A HN 0.504 nan 8.150 nan 0.000 0.445 385 I N -1.119 119.416 120.570 -0.058 0.000 2.226 385 I HA -0.272 3.908 4.170 0.017 0.000 0.245 385 I C 2.713 178.764 176.117 -0.110 0.000 1.100 385 I CA 1.683 62.954 61.300 -0.049 0.000 1.374 385 I CB -0.202 37.777 38.000 -0.036 0.000 1.057 385 I HN 0.463 nan 8.210 nan 0.000 0.413 386 M N 0.281 119.747 119.600 -0.224 0.000 2.086 386 M HA -0.198 4.292 4.480 0.017 0.000 0.261 386 M C 2.313 178.378 176.300 -0.393 0.000 1.067 386 M CA 1.796 56.903 55.300 -0.322 0.000 1.116 386 M CB 0.026 32.322 32.600 -0.507 0.000 1.348 386 M HN 0.032 nan 8.290 nan 0.000 0.407 387 V N 0.392 120.017 119.914 -0.481 0.000 2.295 387 V HA -0.305 3.825 4.120 0.017 0.000 0.246 387 V C 2.428 178.515 176.094 -0.012 0.000 1.049 387 V CA 2.330 64.470 62.300 -0.265 0.000 1.024 387 V CB -0.974 30.733 31.823 -0.194 0.000 0.648 387 V HN 0.551 nan 8.190 nan 0.000 0.447 388 R N 0.449 120.944 120.500 -0.009 0.000 2.105 388 R HA -0.158 4.192 4.340 0.017 0.000 0.239 388 R C 2.277 178.600 176.300 0.038 0.000 1.135 388 R CA 1.792 57.912 56.100 0.034 0.000 0.967 388 R CB -0.784 29.538 30.300 0.038 0.000 0.861 388 R HN 0.545 nan 8.270 nan 0.000 0.442 389 G N -0.096 108.717 108.800 0.022 0.000 2.501 389 G HA2 -0.296 3.675 3.960 0.017 0.000 0.220 389 G HA3 -0.296 3.675 3.960 0.017 0.000 0.220 389 G C 1.145 176.090 174.900 0.076 0.000 1.114 389 G CA 0.871 45.995 45.100 0.040 0.000 0.757 389 G HN 0.408 nan 8.290 nan 0.000 0.559 390 N N -0.484 118.291 118.700 0.125 0.000 2.280 390 N HA 0.101 4.851 4.740 0.017 0.000 0.192 390 N C 1.785 177.352 175.510 0.095 0.000 1.109 390 N CA -0.222 52.915 53.050 0.146 0.000 0.855 390 N CB -0.028 38.638 38.487 0.299 0.000 0.974 390 N HN 0.144 nan 8.380 nan 0.000 0.482 391 L N 0.545 121.814 121.223 0.077 0.000 2.043 391 L HA -0.081 4.269 4.340 0.017 0.000 0.212 391 L C 2.032 178.925 176.870 0.039 0.000 1.075 391 L CA 2.056 56.930 54.840 0.057 0.000 0.752 391 L CB -0.991 41.096 42.059 0.047 0.000 0.891 391 L HN 0.213 nan 8.230 nan 0.000 0.432 392 A N -0.644 122.196 122.820 0.033 0.000 1.858 392 A HA -0.113 4.217 4.320 0.017 0.000 0.216 392 A C 2.454 180.048 177.584 0.017 0.000 1.190 392 A CA 1.998 54.048 52.037 0.022 0.000 0.617 392 A CB -1.282 17.730 19.000 0.019 0.000 0.827 392 A HN 0.581 nan 8.150 nan 0.000 0.443 393 A N -0.235 122.596 122.820 0.018 0.000 1.933 393 A HA 0.154 4.484 4.320 0.017 0.000 0.218 393 A C 2.482 180.066 177.584 0.001 0.000 1.175 393 A CA 2.092 54.132 52.037 0.005 0.000 0.628 393 A CB -0.978 18.020 19.000 -0.002 0.000 0.814 393 A HN 1.088 nan 8.150 nan 0.000 0.444 394 A N -0.536 122.292 122.820 0.013 0.000 1.902 394 A HA -0.133 4.197 4.320 0.017 0.000 0.217 394 A C 2.196 179.786 177.584 0.011 0.000 1.181 394 A CA 1.801 53.846 52.037 0.013 0.000 0.623 394 A CB -0.529 18.493 19.000 0.037 0.000 0.818 394 A HN 0.530 nan 8.150 nan 0.000 0.443 395 M N -0.966 118.642 119.600 0.013 0.000 2.460 395 M HA -0.118 4.372 4.480 0.017 0.000 0.263 395 M C 1.718 178.021 176.300 0.005 0.000 1.071 395 M CA 0.960 56.267 55.300 0.010 0.000 1.096 395 M CB -0.092 32.515 32.600 0.012 0.000 1.408 395 M HN 0.446 nan 8.290 nan 0.000 0.463 396 Q N -0.425 119.376 119.800 0.002 0.000 2.320 396 Q HA 0.135 4.486 4.340 0.017 0.000 0.201 396 Q C 0.922 176.918 176.000 -0.006 0.000 0.910 396 Q CA 0.346 56.148 55.803 -0.002 0.000 0.946 396 Q CB 0.551 29.288 28.738 -0.003 0.000 1.062 396 Q HN 0.699 nan 8.270 nan 0.000 0.503 397 G N 0.509 109.305 108.800 -0.006 0.000 2.157 397 G HA2 -0.219 3.751 3.960 0.017 0.000 0.239 397 G HA3 -0.219 3.751 3.960 0.017 0.000 0.239 397 G C 0.213 175.101 174.900 -0.021 0.000 0.982 397 G CA -0.222 44.872 45.100 -0.010 0.000 0.650 397 G HN 0.276 nan 8.290 nan 0.000 0.527 398 L N 0.516 121.723 121.223 -0.027 0.000 2.791 398 L HA 0.511 4.861 4.340 0.017 0.000 0.239 398 L C 1.120 177.950 176.870 -0.068 0.000 1.203 398 L CA -0.345 54.464 54.840 -0.053 0.000 1.002 398 L CB 0.426 42.449 42.059 -0.059 0.000 1.295 398 L HN 0.432 nan 8.230 nan 0.000 0.504 399 L N 1.302 122.504 121.223 -0.035 0.000 2.499 399 L HA 0.460 4.810 4.340 0.017 0.000 0.273 399 L C 0.241 177.086 176.870 -0.042 0.000 1.195 399 L CA 0.354 55.183 54.840 -0.019 0.000 0.882 399 L CB 0.346 42.411 42.059 0.011 0.000 1.133 399 L HN 0.185 nan 8.230 nan 0.000 0.483 400 A N 6.646 129.445 122.820 -0.035 0.000 2.398 400 A HA 0.733 5.063 4.320 0.017 0.000 0.301 400 A C -1.311 176.365 177.584 0.154 0.000 1.041 400 A CA -0.579 51.440 52.037 -0.030 0.000 0.711 400 A CB 1.029 19.840 19.000 -0.315 0.000 1.240 400 A HN 0.700 nan 8.150 nan 0.000 0.420 401 L N 4.447 125.753 121.223 0.138 0.000 2.372 401 L HA 0.516 4.866 4.340 0.017 0.000 0.274 401 L C -2.376 174.581 176.870 0.146 0.000 0.988 401 L CA -1.824 53.112 54.840 0.159 0.000 0.833 401 L CB 2.823 44.963 42.059 0.134 0.000 1.236 401 L HN 0.548 nan 8.230 nan 0.000 0.410 402 P HA 0.360 nan 4.420 nan 0.000 0.283 402 P C -1.422 175.974 177.300 0.161 0.000 1.271 402 P CA -0.692 62.434 63.100 0.044 0.000 0.841 402 P CB 2.631 34.202 31.700 -0.214 0.000 1.122 403 L N 2.207 123.533 121.223 0.171 0.000 2.381 403 L HA 0.538 4.888 4.340 0.017 0.000 0.274 403 L C -1.331 175.680 176.870 0.235 0.000 0.988 403 L CA -0.918 54.070 54.840 0.246 0.000 0.824 403 L CB 1.384 43.556 42.059 0.189 0.000 1.263 403 L HN 0.187 nan 8.230 nan 0.000 0.410 404 L N 5.071 126.489 121.223 0.325 0.000 2.307 404 L HA 0.952 5.302 4.340 0.017 0.000 0.284 404 L C -0.687 176.368 176.870 0.309 0.000 1.023 404 L CA -0.039 54.985 54.840 0.306 0.000 0.810 404 L CB 1.542 43.826 42.059 0.375 0.000 1.231 404 L HN 0.794 nan 8.230 nan 0.000 0.423 405 A N 3.062 126.058 122.820 0.292 0.000 2.386 405 A HA 0.975 5.306 4.320 0.017 0.000 0.311 405 A C -0.408 177.352 177.584 0.293 0.000 1.068 405 A CA 0.125 52.316 52.037 0.258 0.000 0.743 405 A CB 1.515 20.637 19.000 0.203 0.000 1.258 405 A HN 1.032 nan 8.150 nan 0.000 0.429 406 G N -0.753 108.174 108.800 0.211 0.000 2.608 406 G HA2 0.529 4.499 3.960 0.017 0.000 0.291 406 G HA3 0.529 4.499 3.960 0.017 0.000 0.291 406 G C -2.169 172.737 174.900 0.010 0.000 1.425 406 G CA -0.421 44.794 45.100 0.192 0.000 0.787 406 G HN 1.111 nan 8.290 nan 0.000 0.484 407 Y N 0.852 121.121 120.300 -0.053 0.000 2.338 407 Y HA 0.547 5.107 4.550 0.017 0.000 0.333 407 Y C -1.032 174.718 175.900 -0.251 0.000 0.968 407 Y CA -0.927 57.099 58.100 -0.124 0.000 1.123 407 Y CB 2.227 40.726 38.460 0.065 0.000 1.165 407 Y HN 0.453 nan 8.280 nan 0.000 0.452 408 D N 6.863 126.841 120.400 -0.704 0.000 2.380 408 D HA 0.095 4.746 4.640 0.017 0.000 0.230 408 D C 1.314 177.286 176.300 -0.547 0.000 1.154 408 D CA -0.162 53.511 54.000 -0.545 0.000 0.859 408 D CB 0.511 41.011 40.800 -0.500 0.000 1.045 408 D HN 0.736 nan 8.370 nan 0.000 0.495 409 I N 1.585 121.847 120.570 -0.514 0.000 2.454 409 I HA -0.182 3.998 4.170 0.017 0.000 0.254 409 I C 0.812 176.718 176.117 -0.352 0.000 1.156 409 I CA 0.961 61.984 61.300 -0.461 0.000 1.433 409 I CB -0.287 37.311 38.000 -0.671 0.000 1.082 409 I HN 0.281 nan 8.210 nan 0.000 0.432 410 H N 1.877 120.863 119.070 -0.139 0.000 2.539 410 H HA 0.470 5.036 4.556 0.017 0.000 0.267 410 H C 1.149 176.413 175.328 -0.107 0.000 0.982 410 H CA 0.089 56.081 56.048 -0.093 0.000 1.146 410 H CB -0.388 29.340 29.762 -0.057 0.000 1.382 410 H HN 0.433 nan 8.280 nan 0.000 0.577 411 A N 1.204 123.963 122.820 -0.101 0.000 2.445 411 A HA 0.185 4.515 4.320 0.017 0.000 0.242 411 A C 1.601 179.137 177.584 -0.080 0.000 1.075 411 A CA 0.312 52.277 52.037 -0.120 0.000 0.777 411 A CB 0.451 19.307 19.000 -0.240 0.000 1.013 411 A HN 0.421 nan 8.150 nan 0.000 0.493 412 S N 1.129 116.795 115.700 -0.056 0.000 2.343 412 S HA -0.137 4.343 4.470 0.017 0.000 0.219 412 S C 0.640 175.214 174.600 -0.044 0.000 1.033 412 S CA 1.384 59.563 58.200 -0.036 0.000 1.014 412 S CB -0.444 62.740 63.200 -0.027 0.000 0.915 412 S HN 0.840 nan 8.310 nan 0.000 0.435 413 D N 2.677 123.041 120.400 -0.060 0.000 2.396 413 D HA 0.417 5.067 4.640 0.017 0.000 0.225 413 D C -2.032 174.220 176.300 -0.080 0.000 1.121 413 D CA -2.668 51.300 54.000 -0.053 0.000 0.853 413 D CB 1.477 42.252 40.800 -0.042 0.000 1.043 413 D HN -0.072 nan 8.370 nan 0.000 0.500 414 P HA -0.181 nan 4.420 nan 0.000 0.216 414 P C 1.238 178.543 177.300 0.009 0.000 1.150 414 P CA 0.979 64.075 63.100 -0.008 0.000 0.843 414 P CB 0.268 32.009 31.700 0.068 0.000 0.787 415 Q N -0.676 119.126 119.800 0.002 0.000 2.226 415 Q HA -0.070 4.280 4.340 0.017 0.000 0.204 415 Q C 1.701 177.676 176.000 -0.042 0.000 0.975 415 Q CA 1.786 57.591 55.803 0.003 0.000 0.866 415 Q CB -0.598 28.145 28.738 0.009 0.000 0.915 415 Q HN 0.368 nan 8.270 nan 0.000 0.440 416 S N -1.863 113.788 115.700 -0.080 0.000 2.593 416 S HA 0.392 4.872 4.470 0.017 0.000 0.236 416 S C 1.441 175.918 174.600 -0.206 0.000 0.991 416 S CA 0.216 58.350 58.200 -0.109 0.000 0.963 416 S CB 0.622 63.779 63.200 -0.072 0.000 0.865 416 S HN 0.217 nan 8.310 nan 0.000 0.488 417 A N 1.401 124.020 122.820 -0.334 0.000 2.216 417 A HA 0.415 4.746 4.320 0.017 0.000 0.214 417 A C 1.371 178.573 177.584 -0.636 0.000 1.160 417 A CA 0.493 52.168 52.037 -0.604 0.000 0.725 417 A CB -1.134 17.226 19.000 -1.066 0.000 0.784 417 A HN 0.696 nan 8.150 nan 0.000 0.472 418 G N -0.049 108.527 108.800 -0.372 0.000 2.441 418 G HA2 0.441 4.411 3.960 0.017 0.000 0.243 418 G HA3 0.441 4.411 3.960 0.017 0.000 0.243 418 G C -0.082 174.676 174.900 -0.237 0.000 1.281 418 G CA -0.411 44.552 45.100 -0.228 0.000 0.854 418 G HN 0.278 nan 8.290 nan 0.000 0.560 419 R N 1.215 121.577 120.500 -0.230 0.000 2.628 419 R HA 0.464 4.814 4.340 0.017 0.000 0.288 419 R C -0.991 175.316 176.300 0.011 0.000 0.980 419 R CA -0.729 55.249 56.100 -0.203 0.000 0.891 419 R CB 2.236 32.166 30.300 -0.617 0.000 1.188 419 R HN 0.473 nan 8.270 nan 0.000 0.450 420 I N 2.350 122.963 120.570 0.071 0.000 2.447 420 I HA 0.393 4.573 4.170 0.017 0.000 0.287 420 I C -0.609 175.592 176.117 0.141 0.000 1.023 420 I CA -1.027 60.349 61.300 0.127 0.000 1.083 420 I CB 2.367 40.417 38.000 0.082 0.000 1.245 420 I HN 0.095 nan 8.210 nan 0.000 0.434 421 V N 4.688 124.714 119.914 0.188 0.000 2.588 421 V HA 0.491 4.621 4.120 0.017 0.000 0.304 421 V C 0.028 176.149 176.094 0.045 0.000 1.042 421 V CA -0.568 61.785 62.300 0.088 0.000 0.877 421 V CB 1.916 33.784 31.823 0.076 0.000 0.996 421 V HN 0.848 nan 8.190 nan 0.000 0.425 422 S N 3.630 119.275 115.700 -0.091 0.000 2.681 422 S HA 0.901 5.382 4.470 0.017 0.000 0.299 422 S C -1.025 173.403 174.600 -0.287 0.000 1.113 422 S CA -0.596 57.598 58.200 -0.010 0.000 1.013 422 S CB 1.697 64.913 63.200 0.026 0.000 1.076 422 S HN 0.371 nan 8.310 nan 0.000 0.534 423 F N 0.269 120.262 119.950 0.070 0.000 2.588 423 F HA 0.483 5.020 4.527 0.017 0.000 0.310 423 F C -0.336 175.491 175.800 0.044 0.000 1.082 423 F CA -0.815 57.227 58.000 0.069 0.000 0.929 423 F CB 1.969 40.992 39.000 0.038 0.000 1.254 423 F HN 0.775 nan 8.300 nan 0.000 0.455 424 D N 0.675 121.192 120.400 0.194 0.000 2.442 424 D HA 0.544 5.195 4.640 0.017 0.000 0.254 424 D C 0.715 177.094 176.300 0.133 0.000 1.069 424 D CA -0.640 53.432 54.000 0.119 0.000 1.017 424 D CB 1.080 41.908 40.800 0.048 0.000 1.172 424 D HN 0.536 nan 8.370 nan 0.000 0.561 425 A N -0.110 122.767 122.820 0.095 0.000 2.076 425 A HA 0.076 4.406 4.320 0.017 0.000 0.220 425 A C 1.951 179.585 177.584 0.083 0.000 1.160 425 A CA 1.854 53.945 52.037 0.091 0.000 0.653 425 A CB -1.142 17.897 19.000 0.066 0.000 0.801 425 A HN 0.692 nan 8.150 nan 0.000 0.455 426 A N -2.212 120.649 122.820 0.069 0.000 2.275 426 A HA 0.442 4.773 4.320 0.017 0.000 0.212 426 A C 1.669 179.299 177.584 0.078 0.000 1.201 426 A CA 1.097 53.169 52.037 0.058 0.000 0.843 426 A CB -0.655 18.365 19.000 0.033 0.000 0.873 426 A HN 1.814 nan 8.150 nan 0.000 0.492 427 G N -1.738 107.135 108.800 0.121 0.000 2.176 427 G HA2 -0.026 3.944 3.960 0.017 0.000 0.232 427 G HA3 -0.026 3.944 3.960 0.017 0.000 0.232 427 G C 0.667 175.708 174.900 0.235 0.000 0.986 427 G CA 0.069 45.278 45.100 0.182 0.000 0.643 427 G HN 1.366 nan 8.290 nan 0.000 0.522 428 G N 0.400 109.267 108.800 0.111 0.000 2.442 428 G HA2 0.494 4.464 3.960 0.017 0.000 0.249 428 G HA3 0.494 4.464 3.960 0.017 0.000 0.249 428 G C 0.484 175.357 174.900 -0.045 0.000 1.263 428 G CA 0.267 45.341 45.100 -0.043 0.000 0.846 428 G HN 0.991 nan 8.290 nan 0.000 0.555 429 W N 1.141 122.318 121.300 -0.204 0.000 2.882 429 W HA 0.690 5.360 4.660 0.017 0.000 0.345 429 W C -1.209 175.112 176.519 -0.330 0.000 1.125 429 W CA -1.625 55.426 57.345 -0.489 0.000 1.167 429 W CB 1.517 30.553 29.460 -0.706 0.000 1.431 429 W HN 0.484 nan 8.180 nan 0.000 0.543 430 N N 0.848 119.462 118.700 -0.143 0.000 2.425 430 N HA 0.386 5.136 4.740 0.017 0.000 0.289 430 N C -1.807 173.722 175.510 0.032 0.000 1.074 430 N CA -0.486 52.500 53.050 -0.107 0.000 0.905 430 N CB 1.957 40.348 38.487 -0.161 0.000 1.586 430 N HN 0.449 nan 8.380 nan 0.000 0.490 431 I N 2.005 122.651 120.570 0.127 0.000 2.363 431 I HA 0.139 4.319 4.170 0.017 0.000 0.292 431 I C 0.440 176.575 176.117 0.029 0.000 1.075 431 I CA -0.469 60.904 61.300 0.121 0.000 1.333 431 I CB 0.678 38.790 38.000 0.186 0.000 1.415 431 I HN 0.569 nan 8.210 nan 0.000 0.502 432 E N 6.580 126.782 120.200 0.002 0.000 2.415 432 E HA -0.027 4.333 4.350 0.017 0.000 0.263 432 E C 0.427 176.990 176.600 -0.061 0.000 0.995 432 E CA 0.556 56.923 56.400 -0.054 0.000 0.915 432 E CB 0.629 30.285 29.700 -0.074 0.000 0.951 432 E HN 0.434 nan 8.360 nan 0.000 0.449 433 E N 3.797 123.945 120.200 -0.087 0.000 2.473 433 E HA 0.012 4.372 4.350 0.017 0.000 0.204 433 E C 0.073 176.612 176.600 -0.102 0.000 0.994 433 E CA 0.151 56.508 56.400 -0.072 0.000 0.945 433 E CB 0.415 30.083 29.700 -0.054 0.000 0.990 433 E HN 0.638 nan 8.360 nan 0.000 0.493 434 E N 0.544 120.631 120.200 -0.189 0.000 2.437 434 E HA 0.158 4.518 4.350 0.017 0.000 0.189 434 E C 0.885 177.247 176.600 -0.396 0.000 1.054 434 E CA 0.316 56.559 56.400 -0.261 0.000 0.874 434 E CB 0.516 30.014 29.700 -0.337 0.000 1.011 434 E HN 0.322 nan 8.360 nan 0.000 0.474 435 G N 1.382 110.011 108.800 -0.285 0.000 2.284 435 G HA2 -0.295 3.675 3.960 0.017 0.000 0.230 435 G HA3 -0.295 3.675 3.960 0.017 0.000 0.230 435 G C -0.045 174.704 174.900 -0.253 0.000 1.021 435 G CA 0.449 45.385 45.100 -0.273 0.000 0.619 435 G HN 0.369 nan 8.290 nan 0.000 0.510 436 Y N -1.742 118.380 120.300 -0.297 0.000 2.670 436 Y HA 0.872 5.432 4.550 0.018 0.000 0.334 436 Y C -0.696 175.153 175.900 -0.086 0.000 1.185 436 Y CA -1.089 56.907 58.100 -0.174 0.000 1.053 436 Y CB 1.003 39.319 38.460 -0.240 0.000 1.298 436 Y HN 0.497 nan 8.280 nan 0.000 0.459 437 Q N 1.300 121.215 119.800 0.191 0.000 2.687 437 Q HA 0.873 5.223 4.340 0.017 0.000 0.295 437 Q C -2.075 174.023 176.000 0.163 0.000 0.920 437 Q CA -0.122 55.757 55.803 0.126 0.000 0.766 437 Q CB 2.473 31.240 28.738 0.047 0.000 1.467 437 Q HN 1.430 nan 8.270 nan 0.000 0.415 438 A N 0.469 123.366 122.820 0.129 0.000 2.594 438 A HA 0.847 5.178 4.320 0.017 0.000 0.295 438 A C -1.406 176.235 177.584 0.096 0.000 1.071 438 A CA 0.004 52.112 52.037 0.117 0.000 0.685 438 A CB 1.229 20.298 19.000 0.115 0.000 1.285 438 A HN 1.270 nan 8.150 nan 0.000 0.405 439 V N -1.427 118.546 119.914 0.097 0.000 2.962 439 V HA 1.040 5.170 4.120 0.017 0.000 0.313 439 V C 0.273 176.415 176.094 0.080 0.000 1.099 439 V CA -0.065 62.287 62.300 0.088 0.000 0.971 439 V CB 0.920 32.806 31.823 0.105 0.000 1.028 439 V HN 2.906 nan 8.190 nan 0.000 0.430 440 G N 1.985 110.825 108.800 0.067 0.000 2.479 440 G HA2 0.147 4.118 3.960 0.017 0.000 0.686 440 G HA3 0.147 4.118 3.960 0.017 0.000 0.686 440 G C 0.437 175.371 174.900 0.057 0.000 1.295 440 G CA 0.304 45.442 45.100 0.063 0.000 0.922 440 G HN 2.216 nan 8.290 nan 0.000 0.582 441 S N -1.219 114.517 115.700 0.060 0.000 2.442 441 S HA 0.146 4.626 4.470 0.017 0.000 0.236 441 S C 2.041 176.711 174.600 0.117 0.000 1.007 441 S CA 1.942 60.183 58.200 0.070 0.000 0.965 441 S CB 0.071 63.314 63.200 0.072 0.000 0.773 441 S HN 2.116 nan 8.310 nan 0.000 0.504 442 G N 1.115 109.999 108.800 0.141 0.000 3.337 442 G HA2 0.241 4.211 3.960 0.017 0.000 0.246 442 G HA3 0.241 4.211 3.960 0.017 0.000 0.246 442 G C 1.244 176.250 174.900 0.176 0.000 1.131 442 G CA 0.308 45.564 45.100 0.260 0.000 0.773 442 G HN 0.625 nan 8.290 nan 0.000 0.544 443 S N 0.534 116.279 115.700 0.075 0.000 2.382 443 S HA -0.091 4.390 4.470 0.017 0.000 0.228 443 S C 2.158 176.758 174.600 0.001 0.000 1.027 443 S CA 0.697 58.928 58.200 0.051 0.000 0.991 443 S CB -0.223 63.004 63.200 0.045 0.000 0.823 443 S HN 0.077 nan 8.310 nan 0.000 0.469 444 L N 0.604 121.749 121.223 -0.130 0.000 2.056 444 L HA 0.184 4.534 4.340 0.017 0.000 0.207 444 L C 2.290 179.044 176.870 -0.192 0.000 1.078 444 L CA 1.247 55.956 54.840 -0.219 0.000 0.749 444 L CB -1.597 40.230 42.059 -0.388 0.000 0.901 444 L HN 0.268 nan 8.230 nan 0.000 0.433 445 F N -0.365 119.600 119.950 0.026 0.000 2.146 445 F HA -0.133 4.400 4.527 0.011 0.000 0.298 445 F C 2.475 178.287 175.800 0.020 0.000 1.096 445 F CA 1.004 59.016 58.000 0.020 0.000 1.275 445 F CB -1.301 37.706 39.000 0.011 0.000 1.008 445 F HN 0.062 nan 8.300 nan 0.000 0.480 446 A N 0.005 122.944 122.820 0.198 0.000 1.902 446 A HA -0.191 4.140 4.320 0.017 0.000 0.217 446 A C 2.257 179.871 177.584 0.050 0.000 1.181 446 A CA 1.620 53.727 52.037 0.117 0.000 0.623 446 A CB -0.636 18.429 19.000 0.108 0.000 0.818 446 A HN 0.313 nan 8.150 nan 0.000 0.443 447 K N -0.180 120.259 120.400 0.065 0.000 2.097 447 K HA -0.054 4.276 4.320 0.017 0.000 0.205 447 K C 2.212 178.837 176.600 0.041 0.000 1.050 447 K CA 1.439 57.777 56.287 0.085 0.000 0.938 447 K CB -0.120 32.479 32.500 0.164 0.000 0.718 447 K HN 0.440 nan 8.250 nan 0.000 0.442 448 S N 0.205 115.935 115.700 0.051 0.000 2.428 448 S HA -0.089 4.391 4.470 0.017 0.000 0.230 448 S C 1.905 176.525 174.600 0.033 0.000 1.014 448 S CA 0.965 59.197 58.200 0.053 0.000 0.957 448 S CB 0.029 63.270 63.200 0.068 0.000 0.784 448 S HN 0.282 nan 8.310 nan 0.000 0.499 449 S N 1.639 117.357 115.700 0.029 0.000 2.345 449 S HA 0.046 4.526 4.470 0.017 0.000 0.219 449 S C 1.913 176.474 174.600 -0.064 0.000 1.031 449 S CA 0.854 59.065 58.200 0.017 0.000 0.984 449 S CB -0.317 62.914 63.200 0.052 0.000 0.874 449 S HN 0.423 nan 8.310 nan 0.000 0.451 450 M N 1.100 120.586 119.600 -0.191 0.000 2.213 450 M HA -0.094 4.396 4.480 0.017 0.000 0.263 450 M C 2.308 178.360 176.300 -0.414 0.000 1.062 450 M CA 1.360 56.421 55.300 -0.399 0.000 1.105 450 M CB -0.361 31.742 32.600 -0.827 0.000 1.385 450 M HN 0.327 nan 8.290 nan 0.000 0.417 451 K N 0.543 120.775 120.400 -0.279 0.000 2.103 451 K HA -0.175 4.155 4.320 0.017 0.000 0.207 451 K C 1.718 178.352 176.600 0.057 0.000 1.048 451 K CA 1.195 57.485 56.287 0.006 0.000 0.930 451 K CB 0.189 32.753 32.500 0.106 0.000 0.716 451 K HN 0.141 nan 8.250 nan 0.000 0.444 452 K N 0.102 120.516 120.400 0.024 0.000 2.323 452 K HA 0.066 4.396 4.320 0.017 0.000 0.197 452 K C 1.790 178.417 176.600 0.045 0.000 1.043 452 K CA 0.503 56.816 56.287 0.044 0.000 0.997 452 K CB 0.398 32.920 32.500 0.036 0.000 0.807 452 K HN 0.239 nan 8.250 nan 0.000 0.497 453 L N -0.859 120.384 121.223 0.033 0.000 2.556 453 L HA 0.089 4.439 4.340 0.017 0.000 0.226 453 L C 1.948 178.866 176.870 0.080 0.000 1.089 453 L CA 0.006 54.870 54.840 0.040 0.000 0.864 453 L CB -0.220 41.851 42.059 0.019 0.000 1.067 453 L HN -0.034 nan 8.230 nan 0.000 0.477 454 Y N 1.885 122.160 120.300 -0.042 0.000 2.256 454 Y HA -0.312 4.247 4.550 0.014 0.000 0.288 454 Y C 2.818 178.746 175.900 0.047 0.000 1.155 454 Y CA 1.419 59.524 58.100 0.008 0.000 1.203 454 Y CB -0.212 38.287 38.460 0.066 0.000 0.980 454 Y HN 0.282 nan 8.280 nan 0.000 0.530 455 S N -0.816 114.891 115.700 0.011 0.000 2.500 455 S HA -0.209 4.272 4.470 0.017 0.000 0.239 455 S C 1.494 176.035 174.600 -0.100 0.000 0.989 455 S CA 1.196 59.356 58.200 -0.067 0.000 0.951 455 S CB -0.490 62.717 63.200 0.010 0.000 0.759 455 S HN 0.684 nan 8.310 nan 0.000 0.523 456 Q N 0.650 120.403 119.800 -0.079 0.000 2.444 456 Q HA 0.220 4.570 4.340 0.017 0.000 0.206 456 Q C -0.380 175.562 176.000 -0.097 0.000 0.948 456 Q CA 0.061 55.824 55.803 -0.067 0.000 0.946 456 Q CB 0.170 28.886 28.738 -0.036 0.000 1.027 456 Q HN 0.409 nan 8.270 nan 0.000 0.513 457 V N 2.020 121.828 119.914 -0.177 0.000 2.405 457 V HA 0.033 4.163 4.120 0.017 0.000 0.264 457 V C 1.054 177.073 176.094 -0.125 0.000 1.048 457 V CA 0.708 62.915 62.300 -0.155 0.000 0.966 457 V CB 0.850 32.540 31.823 -0.221 0.000 1.015 457 V HN 0.350 nan 8.190 nan 0.000 0.477 458 T N -0.586 113.933 114.554 -0.059 0.000 3.004 458 T HA 0.315 4.675 4.350 0.017 0.000 0.266 458 T C 0.006 174.720 174.700 0.023 0.000 0.986 458 T CA 0.288 62.374 62.100 -0.023 0.000 0.902 458 T CB 0.208 69.059 68.868 -0.028 0.000 1.118 458 T HN 0.722 nan 8.240 nan 0.000 0.522 459 D N -1.317 119.082 120.400 -0.003 0.000 2.738 459 D HA 0.402 5.052 4.640 0.017 0.000 0.308 459 D C 1.252 177.323 176.300 -0.381 0.000 1.311 459 D CA -0.268 53.714 54.000 -0.030 0.000 0.799 459 D CB 0.281 41.052 40.800 -0.048 0.000 1.332 459 D HN -0.048 nan 8.370 nan 0.000 0.441 460 G N -0.584 107.765 108.800 -0.752 0.000 2.469 460 G HA2 -0.286 3.684 3.960 0.017 0.000 0.220 460 G HA3 -0.286 3.684 3.960 0.017 0.000 0.220 460 G C 1.006 175.591 174.900 -0.524 0.000 1.136 460 G CA 1.459 45.845 45.100 -1.189 0.000 0.759 460 G HN 0.601 nan 8.290 nan 0.000 0.562 461 D N 0.190 120.414 120.400 -0.292 0.000 2.162 461 D HA -0.085 4.565 4.640 0.017 0.000 0.203 461 D C 2.843 179.060 176.300 -0.140 0.000 0.967 461 D CA 1.426 55.320 54.000 -0.177 0.000 0.840 461 D CB -0.001 40.727 40.800 -0.120 0.000 0.972 461 D HN 0.369 nan 8.370 nan 0.000 0.482 462 S N -1.109 114.512 115.700 -0.131 0.000 2.428 462 S HA 0.016 4.497 4.470 0.017 0.000 0.230 462 S C 2.200 176.759 174.600 -0.069 0.000 1.014 462 S CA 0.788 58.937 58.200 -0.085 0.000 0.957 462 S CB -0.502 62.656 63.200 -0.070 0.000 0.784 462 S HN 0.260 nan 8.310 nan 0.000 0.499 463 G N 1.938 110.673 108.800 -0.109 0.000 2.402 463 G HA2 -0.067 3.903 3.960 0.017 0.000 0.216 463 G HA3 -0.067 3.903 3.960 0.017 0.000 0.216 463 G C 1.340 176.238 174.900 -0.004 0.000 1.162 463 G CA 0.881 45.968 45.100 -0.022 0.000 0.777 463 G HN 0.466 nan 8.290 nan 0.000 0.539 464 L N 0.556 121.737 121.223 -0.070 0.000 2.056 464 L HA 0.155 4.506 4.340 0.017 0.000 0.207 464 L C 2.659 179.521 176.870 -0.013 0.000 1.078 464 L CA 1.927 56.748 54.840 -0.031 0.000 0.749 464 L CB -0.537 41.483 42.059 -0.064 0.000 0.901 464 L HN 0.215 nan 8.230 nan 0.000 0.433 465 R N -1.036 119.445 120.500 -0.032 0.000 2.081 465 R HA -0.116 4.235 4.340 0.017 0.000 0.235 465 R C 2.030 178.329 176.300 -0.000 0.000 1.131 465 R CA 1.803 57.888 56.100 -0.025 0.000 0.960 465 R CB -0.240 30.036 30.300 -0.041 0.000 0.856 465 R HN 0.359 nan 8.270 nan 0.000 0.436 466 V N 0.965 120.887 119.914 0.013 0.000 2.427 466 V HA -0.169 3.962 4.120 0.017 0.000 0.248 466 V C 2.446 178.570 176.094 0.050 0.000 1.051 466 V CA 1.714 64.034 62.300 0.033 0.000 1.048 466 V CB -0.481 31.376 31.823 0.056 0.000 0.666 466 V HN 0.511 nan 8.190 nan 0.000 0.456 467 A N -0.082 122.776 122.820 0.063 0.000 1.877 467 A HA -0.155 4.175 4.320 0.017 0.000 0.216 467 A C 2.381 180.010 177.584 0.076 0.000 1.186 467 A CA 2.062 54.145 52.037 0.077 0.000 0.620 467 A CB -0.664 18.389 19.000 0.089 0.000 0.822 467 A HN 0.331 nan 8.150 nan 0.000 0.443 468 V N -0.047 119.906 119.914 0.065 0.000 2.407 468 V HA -0.252 3.879 4.120 0.017 0.000 0.248 468 V C 2.494 178.652 176.094 0.107 0.000 1.055 468 V CA 2.302 64.651 62.300 0.082 0.000 1.049 468 V CB -0.674 31.182 31.823 0.055 0.000 0.662 468 V HN 0.780 nan 8.190 nan 0.000 0.455 469 E N 0.174 120.417 120.200 0.073 0.000 2.106 469 E HA -0.171 4.189 4.350 0.017 0.000 0.192 469 E C 2.226 178.907 176.600 0.135 0.000 0.984 469 E CA 1.136 57.587 56.400 0.087 0.000 0.806 469 E CB -0.209 29.507 29.700 0.026 0.000 0.750 469 E HN 0.571 nan 8.360 nan 0.000 0.458 470 A N 0.897 123.773 122.820 0.094 0.000 1.902 470 A HA -0.144 4.186 4.320 0.017 0.000 0.217 470 A C 2.154 179.805 177.584 0.112 0.000 1.181 470 A CA 1.039 53.127 52.037 0.085 0.000 0.623 470 A CB -0.606 18.421 19.000 0.045 0.000 0.818 470 A HN 0.307 nan 8.150 nan 0.000 0.443 471 L N -2.273 119.022 121.223 0.119 0.000 2.083 471 L HA -0.189 4.162 4.340 0.017 0.000 0.209 471 L C 2.579 179.515 176.870 0.110 0.000 1.083 471 L CA 1.716 56.622 54.840 0.110 0.000 0.752 471 L CB -0.612 41.513 42.059 0.110 0.000 0.899 471 L HN 0.595 nan 8.230 nan 0.000 0.433 472 Y N 0.980 121.301 120.300 0.035 0.000 2.181 472 Y HA -0.286 4.272 4.550 0.012 0.000 0.288 472 Y C 2.369 178.271 175.900 0.004 0.000 1.146 472 Y CA 1.732 59.845 58.100 0.022 0.000 1.164 472 Y CB -0.085 38.390 38.460 0.025 0.000 0.982 472 Y HN 0.206 nan 8.280 nan 0.000 0.515 473 D N -0.132 120.355 120.400 0.146 0.000 2.144 473 D HA -0.139 4.511 4.640 0.017 0.000 0.200 473 D C 2.235 178.510 176.300 -0.042 0.000 0.978 473 D CA 1.226 55.257 54.000 0.051 0.000 0.833 473 D CB -0.330 40.537 40.800 0.112 0.000 0.961 473 D HN 0.491 nan 8.370 nan 0.000 0.470 474 A N 1.257 124.093 122.820 0.028 0.000 1.877 474 A HA -0.072 4.258 4.320 0.017 0.000 0.216 474 A C 2.331 179.863 177.584 -0.087 0.000 1.186 474 A CA 2.142 54.212 52.037 0.056 0.000 0.620 474 A CB -0.627 18.440 19.000 0.113 0.000 0.822 474 A HN 0.235 nan 8.150 nan 0.000 0.443 475 A N -0.511 122.230 122.820 -0.132 0.000 1.969 475 A HA -0.142 4.188 4.320 0.017 0.000 0.218 475 A C 1.815 179.233 177.584 -0.277 0.000 1.169 475 A CA 1.964 53.887 52.037 -0.190 0.000 0.635 475 A CB -0.570 18.308 19.000 -0.203 0.000 0.810 475 A HN 0.476 nan 8.150 nan 0.000 0.445 476 D N -0.277 119.909 120.400 -0.356 0.000 2.178 476 D HA -0.108 4.543 4.640 0.017 0.000 0.201 476 D C 0.933 177.033 176.300 -0.333 0.000 0.980 476 D CA 1.336 55.129 54.000 -0.344 0.000 0.842 476 D CB -0.013 40.602 40.800 -0.308 0.000 0.948 476 D HN 0.407 nan 8.370 nan 0.000 0.472 477 D N -0.971 119.143 120.400 -0.476 0.000 2.454 477 D HA 0.030 4.680 4.640 0.017 0.000 0.214 477 D C -0.351 175.575 176.300 -0.624 0.000 1.088 477 D CA 0.069 53.623 54.000 -0.743 0.000 0.855 477 D CB 0.520 40.398 40.800 -1.536 0.000 1.025 477 D HN 0.173 nan 8.370 nan 0.000 0.502 478 D N 0.116 120.303 120.400 -0.355 0.000 2.453 478 D HA 0.068 4.718 4.640 0.017 0.000 0.238 478 D C 1.232 177.493 176.300 -0.066 0.000 1.088 478 D CA -0.383 53.566 54.000 -0.085 0.000 0.854 478 D CB 1.347 42.213 40.800 0.110 0.000 1.076 478 D HN -0.193 nan 8.370 nan 0.000 0.533 479 S N 2.574 118.244 115.700 -0.050 0.000 2.469 479 S HA -0.149 4.332 4.470 0.017 0.000 0.238 479 S C 1.767 176.353 174.600 -0.024 0.000 0.998 479 S CA 0.711 58.884 58.200 -0.045 0.000 0.957 479 S CB -0.150 63.030 63.200 -0.034 0.000 0.764 479 S HN 0.444 nan 8.310 nan 0.000 0.514 480 A N 0.614 123.433 122.820 -0.001 0.000 2.238 480 A HA 0.323 4.653 4.320 0.017 0.000 0.208 480 A C 0.944 178.532 177.584 0.007 0.000 1.177 480 A CA 0.314 52.355 52.037 0.008 0.000 0.804 480 A CB -0.260 18.755 19.000 0.025 0.000 0.823 480 A HN 0.451 nan 8.150 nan 0.000 0.482 481 T N 0.447 115.000 114.554 -0.002 0.000 2.794 481 T HA 0.518 4.878 4.350 0.017 0.000 0.280 481 T C 0.345 175.025 174.700 -0.034 0.000 0.987 481 T CA -0.008 62.090 62.100 -0.003 0.000 0.993 481 T CB 1.529 70.405 68.868 0.014 0.000 0.939 481 T HN 0.312 nan 8.240 nan 0.000 0.449 482 G N 1.682 110.465 108.800 -0.028 0.000 2.370 482 G HA2 0.531 4.501 3.960 0.017 0.000 0.272 482 G HA3 0.531 4.501 3.960 0.017 0.000 0.272 482 G C 0.475 175.342 174.900 -0.056 0.000 1.208 482 G CA -0.558 44.514 45.100 -0.047 0.000 0.856 482 G HN 0.857 nan 8.290 nan 0.000 0.500 483 G N 1.724 110.471 108.800 -0.088 0.000 2.557 483 G HA2 0.569 4.539 3.960 0.017 0.000 0.292 483 G HA3 0.569 4.539 3.960 0.017 0.000 0.292 483 G C -2.444 172.429 174.900 -0.045 0.000 1.237 483 G CA -1.090 43.956 45.100 -0.090 0.000 0.978 483 G HN 0.524 nan 8.290 nan 0.000 0.498 484 P HA 0.135 nan 4.420 nan 0.000 0.267 484 P C -0.865 176.320 177.300 -0.192 0.000 1.205 484 P CA 0.035 63.106 63.100 -0.049 0.000 0.765 484 P CB 0.836 32.674 31.700 0.229 0.000 0.828 485 D N 3.423 123.571 120.400 -0.421 0.000 2.473 485 D HA 0.099 4.750 4.640 0.017 0.000 0.226 485 D C 0.657 176.741 176.300 -0.360 0.000 1.089 485 D CA -0.356 53.466 54.000 -0.298 0.000 0.883 485 D CB 0.511 41.167 40.800 -0.240 0.000 1.029 485 D HN -0.027 nan 8.370 nan 0.000 0.517 486 L N 3.698 124.816 121.223 -0.174 0.000 2.141 486 L HA -0.080 4.270 4.340 0.017 0.000 0.209 486 L C 2.370 179.220 176.870 -0.035 0.000 1.094 486 L CA 0.851 55.659 54.840 -0.053 0.000 0.763 486 L CB -0.488 41.596 42.059 0.042 0.000 0.908 486 L HN 0.348 nan 8.230 nan 0.000 0.437 487 V N -0.663 119.220 119.914 -0.052 0.000 2.307 487 V HA -0.225 3.905 4.120 0.017 0.000 0.245 487 V C 2.413 178.484 176.094 -0.039 0.000 1.045 487 V CA 1.602 63.883 62.300 -0.032 0.000 1.024 487 V CB -0.464 31.340 31.823 -0.032 0.000 0.651 487 V HN 0.402 nan 8.190 nan 0.000 0.449 488 R N -0.184 120.272 120.500 -0.074 0.000 2.280 488 R HA 0.253 4.604 4.340 0.017 0.000 0.195 488 R C 1.438 177.696 176.300 -0.070 0.000 0.935 488 R CA 0.626 56.686 56.100 -0.066 0.000 1.033 488 R CB 0.207 30.460 30.300 -0.078 0.000 0.964 488 R HN 0.570 nan 8.270 nan 0.000 0.489 489 G N 2.119 110.849 108.800 -0.118 0.000 2.272 489 G HA2 -0.257 3.713 3.960 0.017 0.000 0.280 489 G HA3 -0.257 3.713 3.960 0.017 0.000 0.280 489 G C -0.101 174.704 174.900 -0.158 0.000 1.067 489 G CA -0.030 45.041 45.100 -0.049 0.000 0.902 489 G HN 0.233 nan 8.290 nan 0.000 0.500 490 I N -0.542 119.733 120.570 -0.492 0.000 2.433 490 I HA 0.728 4.908 4.170 0.017 0.000 0.292 490 I C -0.001 175.728 176.117 -0.645 0.000 1.001 490 I CA -0.996 60.104 61.300 -0.333 0.000 1.119 490 I CB 1.276 39.165 38.000 -0.185 0.000 1.289 490 I HN 0.014 nan 8.210 nan 0.000 0.438 491 F N 5.004 124.960 119.950 0.010 0.000 2.640 491 F HA 0.578 5.114 4.527 0.016 0.000 0.324 491 F C -2.330 173.478 175.800 0.013 0.000 1.077 491 F CA -2.451 55.560 58.000 0.017 0.000 0.965 491 F CB 0.936 39.947 39.000 0.017 0.000 1.351 491 F HN 0.175 nan 8.300 nan 0.000 0.487 492 P HA 0.101 nan 4.420 nan 0.000 0.268 492 P C -0.488 176.876 177.300 0.107 0.000 1.208 492 P CA -0.070 63.103 63.100 0.123 0.000 0.777 492 P CB 0.400 32.175 31.700 0.125 0.000 0.875 493 T N -0.966 113.624 114.554 0.060 0.000 2.927 493 T HA 0.814 5.174 4.350 0.017 0.000 0.281 493 T C -0.519 174.204 174.700 0.037 0.000 0.998 493 T CA -0.765 61.357 62.100 0.037 0.000 1.019 493 T CB 1.451 70.316 68.868 -0.004 0.000 1.061 493 T HN 0.467 nan 8.240 nan 0.000 0.518 494 A N 0.762 123.600 122.820 0.030 0.000 2.594 494 A HA 0.704 5.034 4.320 0.017 0.000 0.295 494 A C -1.300 176.307 177.584 0.039 0.000 1.071 494 A CA -0.804 51.258 52.037 0.042 0.000 0.685 494 A CB 1.726 20.753 19.000 0.045 0.000 1.285 494 A HN 0.899 nan 8.150 nan 0.000 0.405 495 V N 2.226 122.176 119.914 0.060 0.000 2.588 495 V HA 0.525 4.656 4.120 0.017 0.000 0.304 495 V C -0.598 175.552 176.094 0.092 0.000 1.042 495 V CA -0.290 62.049 62.300 0.065 0.000 0.877 495 V CB 1.691 33.561 31.823 0.078 0.000 0.996 495 V HN 0.744 nan 8.190 nan 0.000 0.425 496 I N 5.456 126.076 120.570 0.084 0.000 2.474 496 I HA 0.564 4.744 4.170 0.017 0.000 0.294 496 I C -0.856 175.330 176.117 0.115 0.000 1.005 496 I CA -0.561 60.817 61.300 0.130 0.000 1.113 496 I CB 1.974 40.036 38.000 0.103 0.000 1.289 496 I HN 0.425 nan 8.210 nan 0.000 0.436 497 I N 5.240 125.904 120.570 0.157 0.000 2.466 497 I HA 0.391 4.571 4.170 0.017 0.000 0.289 497 I C -1.115 175.036 176.117 0.057 0.000 1.026 497 I CA -0.535 60.823 61.300 0.096 0.000 1.078 497 I CB 1.846 39.935 38.000 0.148 0.000 1.249 497 I HN 0.563 nan 8.210 nan 0.000 0.429 498 D N 4.606 124.935 120.400 -0.118 0.000 2.958 498 D HA 0.435 5.085 4.640 0.017 0.000 0.306 498 D C 0.835 176.607 176.300 -0.880 0.000 1.226 498 D CA -0.469 53.282 54.000 -0.415 0.000 1.032 498 D CB 0.713 41.437 40.800 -0.126 0.000 1.400 498 D HN 0.361 nan 8.370 nan 0.000 0.587 499 A N -0.588 121.659 122.820 -0.954 0.000 2.024 499 A HA -0.145 4.186 4.320 0.017 0.000 0.220 499 A C 1.187 178.703 177.584 -0.114 0.000 1.164 499 A CA 1.741 53.406 52.037 -0.621 0.000 0.643 499 A CB -0.771 18.091 19.000 -0.230 0.000 0.806 499 A HN 0.507 nan 8.150 nan 0.000 0.451 500 D N -0.843 119.489 120.400 -0.113 0.000 2.340 500 D HA 0.361 5.011 4.640 0.017 0.000 0.220 500 D C 1.059 177.285 176.300 -0.123 0.000 1.039 500 D CA 1.254 55.226 54.000 -0.047 0.000 0.866 500 D CB 0.139 40.910 40.800 -0.049 0.000 0.913 500 D HN 0.627 nan 8.370 nan 0.000 0.523 501 G N 0.339 109.010 108.800 -0.215 0.000 2.525 501 G HA2 0.138 4.109 3.960 0.017 0.000 0.685 501 G HA3 0.138 4.109 3.960 0.017 0.000 0.685 501 G C -0.736 174.006 174.900 -0.265 0.000 1.290 501 G CA -0.519 44.263 45.100 -0.529 0.000 0.915 501 G HN 0.325 nan 8.290 nan 0.000 0.548 502 A N -0.669 122.000 122.820 -0.252 0.000 2.328 502 A HA 0.871 5.202 4.320 0.017 0.000 0.284 502 A C 0.613 178.160 177.584 -0.061 0.000 1.160 502 A CA 0.376 52.360 52.037 -0.089 0.000 0.818 502 A CB 0.623 19.598 19.000 -0.042 0.000 1.087 502 A HN 2.377 nan 8.150 nan 0.000 0.504 503 V N 0.190 120.091 119.914 -0.021 0.000 2.789 503 V HA 0.522 4.652 4.120 0.017 0.000 0.311 503 V C -0.791 175.306 176.094 0.005 0.000 1.073 503 V CA -1.177 61.114 62.300 -0.015 0.000 0.921 503 V CB 1.923 33.734 31.823 -0.021 0.000 1.009 503 V HN 0.734 nan 8.190 nan 0.000 0.426 504 D N 2.385 122.786 120.400 0.003 0.000 2.389 504 D HA 0.311 4.961 4.640 0.017 0.000 0.247 504 D C 0.002 176.303 176.300 0.003 0.000 1.128 504 D CA 0.227 54.231 54.000 0.007 0.000 0.884 504 D CB 2.061 42.862 40.800 0.003 0.000 1.194 504 D HN 0.530 nan 8.370 nan 0.000 0.441 505 V N 5.452 125.369 119.914 0.006 0.000 2.488 505 V HA 0.129 4.259 4.120 0.017 0.000 0.277 505 V C -1.598 174.490 176.094 -0.010 0.000 1.046 505 V CA -1.211 61.087 62.300 -0.004 0.000 0.986 505 V CB 0.864 32.686 31.823 -0.002 0.000 0.989 505 V HN 0.458 nan 8.190 nan 0.000 0.475 506 P HA 0.039 nan 4.420 nan 0.000 0.268 506 P C 0.710 177.991 177.300 -0.031 0.000 1.205 506 P CA -0.010 63.077 63.100 -0.021 0.000 0.771 506 P CB 0.983 32.667 31.700 -0.026 0.000 0.858 507 E N 2.089 122.278 120.200 -0.018 0.000 2.118 507 E HA -0.201 4.159 4.350 0.017 0.000 0.195 507 E C 1.674 178.207 176.600 -0.112 0.000 0.992 507 E CA 1.942 58.327 56.400 -0.026 0.000 0.804 507 E CB -0.003 29.718 29.700 0.035 0.000 0.741 507 E HN 0.576 nan 8.360 nan 0.000 0.458 508 S N 0.599 116.244 115.700 -0.092 0.000 2.359 508 S HA -0.228 4.252 4.470 0.017 0.000 0.224 508 S C 2.042 176.547 174.600 -0.158 0.000 1.035 508 S CA 1.289 59.414 58.200 -0.125 0.000 1.018 508 S CB -0.426 62.728 63.200 -0.077 0.000 0.876 508 S HN 0.107 nan 8.310 nan 0.000 0.448 509 R N 1.634 122.064 120.500 -0.117 0.000 2.073 509 R HA 0.157 4.507 4.340 0.017 0.000 0.234 509 R C 2.134 178.345 176.300 -0.148 0.000 1.134 509 R CA 1.778 57.809 56.100 -0.113 0.000 0.952 509 R CB -1.159 29.093 30.300 -0.079 0.000 0.850 509 R HN 0.633 nan 8.270 nan 0.000 0.433 510 I N 0.161 120.639 120.570 -0.153 0.000 2.286 510 I HA -0.222 3.958 4.170 0.017 0.000 0.248 510 I C 2.272 178.174 176.117 -0.358 0.000 1.115 510 I CA 1.272 62.473 61.300 -0.164 0.000 1.392 510 I CB -0.418 37.541 38.000 -0.068 0.000 1.065 510 I HN 0.262 nan 8.210 nan 0.000 0.418 511 A N 0.483 122.906 122.820 -0.662 0.000 1.902 511 A HA -0.240 4.090 4.320 0.017 0.000 0.217 511 A C 2.219 179.487 177.584 -0.527 0.000 1.181 511 A CA 1.765 53.088 52.037 -1.190 0.000 0.623 511 A CB -0.575 17.714 19.000 -1.186 0.000 0.818 511 A HN 0.432 nan 8.150 nan 0.000 0.443 512 E N -0.250 119.761 120.200 -0.315 0.000 2.038 512 E HA -0.174 4.186 4.350 0.017 0.000 0.195 512 E C 2.003 178.516 176.600 -0.144 0.000 1.000 512 E CA 1.329 57.620 56.400 -0.182 0.000 0.803 512 E CB -0.316 29.303 29.700 -0.135 0.000 0.750 512 E HN 0.622 nan 8.360 nan 0.000 0.448 513 L N 0.511 121.651 121.223 -0.139 0.000 2.042 513 L HA -0.225 4.126 4.340 0.017 0.000 0.210 513 L C 2.590 179.407 176.870 -0.089 0.000 1.076 513 L CA 1.087 55.867 54.840 -0.099 0.000 0.749 513 L CB -0.500 41.511 42.059 -0.080 0.000 0.893 513 L HN 0.170 nan 8.230 nan 0.000 0.432 514 A N 0.108 122.877 122.820 -0.085 0.000 1.877 514 A HA -0.211 4.119 4.320 0.017 0.000 0.216 514 A C 2.376 179.946 177.584 -0.024 0.000 1.186 514 A CA 1.552 53.586 52.037 -0.004 0.000 0.620 514 A CB -0.489 18.610 19.000 0.164 0.000 0.822 514 A HN 0.317 nan 8.150 nan 0.000 0.443 515 R N -0.574 119.907 120.500 -0.031 0.000 2.096 515 R HA -0.087 4.263 4.340 0.017 0.000 0.235 515 R C 2.439 178.706 176.300 -0.055 0.000 1.127 515 R CA 1.192 57.284 56.100 -0.013 0.000 0.968 515 R CB -0.434 29.856 30.300 -0.017 0.000 0.861 515 R HN 0.529 nan 8.270 nan 0.000 0.440 516 A N 1.135 123.910 122.820 -0.075 0.000 1.898 516 A HA -0.115 4.216 4.320 0.017 0.000 0.216 516 A C 2.130 179.647 177.584 -0.112 0.000 1.181 516 A CA 1.070 53.059 52.037 -0.079 0.000 0.620 516 A CB -0.412 18.544 19.000 -0.074 0.000 0.819 516 A HN 0.165 nan 8.150 nan 0.000 0.442 517 I N -0.148 120.330 120.570 -0.153 0.000 2.208 517 I HA -0.294 3.886 4.170 0.017 0.000 0.245 517 I C 2.288 178.210 176.117 -0.326 0.000 1.097 517 I CA 1.448 62.600 61.300 -0.247 0.000 1.363 517 I CB -0.319 37.483 38.000 -0.329 0.000 1.051 517 I HN 0.318 nan 8.210 nan 0.000 0.413 518 I N 0.302 120.691 120.570 -0.302 0.000 2.226 518 I HA -0.279 3.902 4.170 0.017 0.000 0.245 518 I C 2.449 178.506 176.117 -0.100 0.000 1.100 518 I CA 1.413 62.583 61.300 -0.217 0.000 1.374 518 I CB -0.324 37.639 38.000 -0.061 0.000 1.057 518 I HN 0.205 nan 8.210 nan 0.000 0.413 519 E N 0.307 120.462 120.200 -0.076 0.000 2.077 519 E HA -0.220 4.140 4.350 0.017 0.000 0.193 519 E C 2.309 178.880 176.600 -0.048 0.000 0.989 519 E CA 1.530 57.903 56.400 -0.045 0.000 0.800 519 E CB -0.077 29.600 29.700 -0.038 0.000 0.746 519 E HN 0.268 nan 8.360 nan 0.000 0.452 520 S N -0.176 115.482 115.700 -0.070 0.000 2.368 520 S HA -0.164 4.316 4.470 0.017 0.000 0.225 520 S C 1.906 176.478 174.600 -0.047 0.000 1.030 520 S CA 0.922 59.087 58.200 -0.059 0.000 0.999 520 S CB -0.069 63.087 63.200 -0.073 0.000 0.844 520 S HN 0.116 nan 8.310 nan 0.000 0.459 521 R N 1.124 121.586 120.500 -0.064 0.000 2.096 521 R HA 0.081 4.431 4.340 0.017 0.000 0.235 521 R C 2.625 178.926 176.300 0.002 0.000 1.127 521 R CA 1.387 57.474 56.100 -0.023 0.000 0.968 521 R CB -1.495 28.800 30.300 -0.009 0.000 0.861 521 R HN 0.446 nan 8.270 nan 0.000 0.440 522 S N 0.225 115.923 115.700 -0.003 0.000 2.382 522 S HA -0.045 4.435 4.470 0.017 0.000 0.228 522 S C 1.341 175.943 174.600 0.003 0.000 1.027 522 S CA 1.162 59.366 58.200 0.007 0.000 0.991 522 S CB -0.305 62.898 63.200 0.005 0.000 0.823 522 S HN 0.526 nan 8.310 nan 0.000 0.469 523 G N 0.000 108.797 108.800 -0.005 0.000 5.446 523 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 523 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 523 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925