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 3krd_1_L 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 0.000 174.734 174.700 0.057 0.000 1.109 301 T CA 0.000 62.124 62.100 0.040 0.000 1.349 301 T CB 0.000 68.890 68.868 0.037 0.000 0.612 302 T N 2.974 117.564 114.554 0.061 0.000 3.071 302 T HA 0.662 5.012 4.350 -0.000 0.000 0.311 302 T C -0.893 173.853 174.700 0.076 0.000 1.042 302 T CA -0.539 61.606 62.100 0.076 0.000 1.028 302 T CB 0.874 69.796 68.868 0.090 0.000 1.068 302 T HN 0.498 nan 8.240 nan 0.000 0.451 303 I N 3.261 123.882 120.570 0.085 0.000 2.466 303 I HA 0.630 4.799 4.170 -0.000 0.000 0.289 303 I C -0.166 176.014 176.117 0.106 0.000 1.026 303 I CA -1.250 60.105 61.300 0.091 0.000 1.078 303 I CB 1.955 40.012 38.000 0.094 0.000 1.249 303 I HN 0.439 nan 8.210 nan 0.000 0.429 304 V N 2.702 122.683 119.914 0.111 0.000 2.919 304 V HA 1.031 5.151 4.120 -0.000 0.000 0.316 304 V C -0.407 175.770 176.094 0.138 0.000 1.077 304 V CA -0.585 61.791 62.300 0.126 0.000 0.977 304 V CB 1.794 33.689 31.823 0.119 0.000 1.039 304 V HN 0.842 nan 8.190 nan 0.000 0.441 305 A N 3.750 126.664 122.820 0.157 0.000 2.488 305 A HA 0.900 5.220 4.320 -0.000 0.000 0.295 305 A C -1.282 176.416 177.584 0.189 0.000 1.045 305 A CA -0.589 51.547 52.037 0.165 0.000 0.703 305 A CB 1.435 20.528 19.000 0.155 0.000 1.271 305 A HN 1.727 nan 8.150 nan 0.000 0.400 306 L N -0.604 120.747 121.223 0.214 0.000 2.409 306 L HA 0.718 5.058 4.340 -0.000 0.000 0.262 306 L C -0.352 176.675 176.870 0.262 0.000 0.992 306 L CA -0.808 54.191 54.840 0.266 0.000 0.817 306 L CB 1.456 43.728 42.059 0.356 0.000 1.350 306 L HN 0.528 nan 8.230 nan 0.000 0.411 307 K N 1.085 121.641 120.400 0.260 0.000 2.143 307 K HA 0.652 4.972 4.320 -0.000 0.000 0.272 307 K C -1.428 175.346 176.600 0.290 0.000 1.001 307 K CA -0.589 55.794 56.287 0.159 0.000 0.915 307 K CB 1.490 34.052 32.500 0.103 0.000 1.047 307 K HN 0.733 nan 8.250 nan 0.000 0.458 308 Y N -0.633 119.767 120.300 0.167 0.000 2.609 308 Y HA 0.524 5.074 4.550 -0.000 0.000 0.342 308 Y C -2.973 172.982 175.900 0.093 0.000 1.058 308 Y CA -3.740 54.427 58.100 0.112 0.000 1.055 308 Y CB 0.252 38.760 38.460 0.079 0.000 1.292 308 Y HN 0.390 nan 8.280 nan 0.000 0.476 309 P HA 0.235 nan 4.420 nan 0.000 0.267 309 P C 0.692 178.102 177.300 0.183 0.000 1.209 309 P CA 1.837 65.024 63.100 0.144 0.000 0.763 309 P CB 0.782 32.566 31.700 0.140 0.000 0.816 310 G N 1.871 110.718 108.800 0.077 0.000 2.176 310 G HA2 0.017 3.977 3.960 -0.000 0.000 0.253 310 G HA3 0.017 3.977 3.960 -0.000 0.000 0.253 310 G C 0.363 175.321 174.900 0.097 0.000 0.979 310 G CA -0.154 45.047 45.100 0.168 0.000 0.641 310 G HN 0.986 nan 8.290 nan 0.000 0.530 311 G N -2.294 106.229 108.800 -0.462 0.000 2.340 311 G HA2 0.728 4.688 3.960 -0.000 0.000 0.299 311 G HA3 0.728 4.688 3.960 -0.000 0.000 0.299 311 G C -0.925 173.414 174.900 -0.936 0.000 1.291 311 G CA 0.518 45.259 45.100 -0.597 0.000 0.841 311 G HN 1.752 nan 8.290 nan 0.000 0.500 312 V N -2.694 117.021 119.914 -0.330 0.000 2.876 312 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 312 V C -0.633 175.604 176.094 0.239 0.000 1.085 312 V CA -1.088 61.194 62.300 -0.031 0.000 0.945 312 V CB 1.234 33.086 31.823 0.048 0.000 1.017 312 V HN 1.627 nan 8.190 nan 0.000 0.428 313 V N 4.881 124.969 119.914 0.291 0.000 2.604 313 V HA 0.794 4.914 4.120 -0.000 0.000 0.305 313 V C -0.655 175.550 176.094 0.185 0.000 1.043 313 V CA -0.621 61.827 62.300 0.248 0.000 0.888 313 V CB 1.810 33.781 31.823 0.247 0.000 0.995 313 V HN 1.137 nan 8.190 nan 0.000 0.429 314 M N 6.430 126.120 119.600 0.151 0.000 2.326 314 M HA 0.870 5.350 4.480 -0.000 0.000 0.306 314 M C -0.972 175.393 176.300 0.108 0.000 1.054 314 M CA -0.398 54.983 55.300 0.135 0.000 0.922 314 M CB 1.773 34.455 32.600 0.138 0.000 1.632 314 M HN 0.913 nan 8.290 nan 0.000 0.436 315 A N 3.073 125.955 122.820 0.103 0.000 2.475 315 A HA 0.962 5.282 4.320 -0.000 0.000 0.301 315 A C -0.794 176.837 177.584 0.078 0.000 1.059 315 A CA -0.494 51.594 52.037 0.084 0.000 0.710 315 A CB 1.841 20.893 19.000 0.088 0.000 1.288 315 A HN 0.943 nan 8.150 nan 0.000 0.408 316 G N 0.633 109.469 108.800 0.060 0.000 2.574 316 G HA2 0.605 4.565 3.960 -0.000 0.000 0.299 316 G HA3 0.605 4.565 3.960 -0.000 0.000 0.299 316 G C -1.010 173.918 174.900 0.047 0.000 1.298 316 G CA -0.336 44.796 45.100 0.052 0.000 0.952 316 G HN 0.867 nan 8.290 nan 0.000 0.477 317 D N -0.788 119.638 120.400 0.044 0.000 2.451 317 D HA 0.262 4.902 4.640 -0.000 0.000 0.259 317 D C 0.204 176.514 176.300 0.015 0.000 1.201 317 D CA -0.618 53.403 54.000 0.035 0.000 1.028 317 D CB 1.370 42.188 40.800 0.030 0.000 1.095 317 D HN 0.229 nan 8.370 nan 0.000 0.539 318 R N -0.739 119.763 120.500 0.003 0.000 2.437 318 R HA 0.159 4.499 4.340 -0.000 0.000 0.257 318 R C 0.740 177.032 176.300 -0.013 0.000 0.927 318 R CA -0.437 55.658 56.100 -0.009 0.000 1.078 318 R CB -0.128 30.161 30.300 -0.018 0.000 1.161 318 R HN 0.470 nan 8.270 nan 0.000 0.529 319 R N 0.972 121.466 120.500 -0.010 0.000 2.531 319 R HA 0.259 4.599 4.340 -0.000 0.000 0.273 319 R C -0.586 175.711 176.300 -0.005 0.000 1.070 319 R CA 0.132 56.225 56.100 -0.012 0.000 1.112 319 R CB 0.892 31.183 30.300 -0.016 0.000 1.049 319 R HN -0.052 nan 8.270 nan 0.000 0.508 320 S N 1.369 117.065 115.700 -0.007 0.000 2.547 320 S HA 0.517 4.987 4.470 -0.000 0.000 0.281 320 S C -1.300 173.296 174.600 -0.006 0.000 1.118 320 S CA -0.561 57.637 58.200 -0.003 0.000 0.947 320 S CB 1.559 64.757 63.200 -0.003 0.000 1.053 320 S HN 0.738 nan 8.310 nan 0.000 0.482 321 T N 1.531 116.083 114.554 -0.004 0.000 2.906 321 T HA 0.670 5.020 4.350 -0.000 0.000 0.295 321 T C -1.089 173.608 174.700 -0.005 0.000 1.061 321 T CA -0.781 61.316 62.100 -0.005 0.000 1.000 321 T CB 1.783 70.649 68.868 -0.003 0.000 1.103 321 T HN 0.446 nan 8.240 nan 0.000 0.486 322 Q N 0.705 120.502 119.800 -0.006 0.000 2.771 322 Q HA 0.552 4.892 4.340 -0.000 0.000 0.247 322 Q C 0.669 176.666 176.000 -0.005 0.000 0.986 322 Q CA 0.751 56.550 55.803 -0.006 0.000 0.713 322 Q CB 0.233 28.968 28.738 -0.006 0.000 1.241 322 Q HN 1.440 nan 8.270 nan 0.000 0.488 323 G N 3.294 112.092 108.800 -0.004 0.000 2.543 323 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.286 323 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.286 323 G C 0.721 175.619 174.900 -0.003 0.000 1.153 323 G CA 0.387 45.485 45.100 -0.002 0.000 0.968 323 G HN 0.628 nan 8.290 nan 0.000 0.544 324 N N 0.495 119.193 118.700 -0.004 0.000 2.422 324 N HA 0.230 4.970 4.740 -0.000 0.000 0.181 324 N C 0.955 176.460 175.510 -0.008 0.000 1.080 324 N CA -0.055 52.992 53.050 -0.006 0.000 0.893 324 N CB -0.013 38.471 38.487 -0.006 0.000 0.973 324 N HN 0.448 nan 8.380 nan 0.000 0.456 325 M N 1.238 120.833 119.600 -0.008 0.000 2.211 325 M HA 0.222 4.702 4.480 -0.000 0.000 0.356 325 M C -0.296 175.998 176.300 -0.011 0.000 1.216 325 M CA -0.219 55.075 55.300 -0.010 0.000 1.134 325 M CB 1.560 34.155 32.600 -0.009 0.000 1.564 325 M HN -0.078 nan 8.290 nan 0.000 0.463 326 I N 2.242 122.804 120.570 -0.013 0.000 2.452 326 I HA -0.023 4.147 4.170 -0.000 0.000 0.287 326 I C 0.993 177.102 176.117 -0.013 0.000 1.079 326 I CA 0.310 61.601 61.300 -0.015 0.000 1.387 326 I CB 0.843 38.831 38.000 -0.020 0.000 1.404 326 I HN 0.833 nan 8.210 nan 0.000 0.522 327 S N 3.198 118.892 115.700 -0.011 0.000 2.540 327 S HA 0.392 4.862 4.470 -0.000 0.000 0.222 327 S C 0.496 175.091 174.600 -0.009 0.000 1.008 327 S CA -0.130 58.065 58.200 -0.009 0.000 0.939 327 S CB 0.647 63.843 63.200 -0.007 0.000 0.865 327 S HN 0.717 nan 8.310 nan 0.000 0.499 328 G N 0.509 109.303 108.800 -0.011 0.000 2.746 328 G HA2 0.582 4.542 3.960 -0.000 0.000 0.297 328 G HA3 0.582 4.542 3.960 -0.000 0.000 0.297 328 G C -0.316 174.574 174.900 -0.017 0.000 1.426 328 G CA -0.955 44.139 45.100 -0.011 0.000 0.989 328 G HN 0.118 nan 8.290 nan 0.000 0.520 329 R N 0.215 120.703 120.500 -0.020 0.000 2.509 329 R HA 0.182 4.522 4.340 -0.000 0.000 0.297 329 R C -0.103 176.178 176.300 -0.032 0.000 0.951 329 R CA 0.149 56.230 56.100 -0.031 0.000 1.103 329 R CB 1.127 31.404 30.300 -0.039 0.000 1.283 329 R HN 0.585 nan 8.270 nan 0.000 0.534 330 D N 0.192 120.580 120.400 -0.021 0.000 2.760 330 D HA 0.048 4.688 4.640 -0.000 0.000 0.314 330 D C -0.108 176.185 176.300 -0.012 0.000 1.464 330 D CA -0.243 53.747 54.000 -0.017 0.000 0.797 330 D CB 0.119 40.911 40.800 -0.012 0.000 1.149 330 D HN -0.234 nan 8.370 nan 0.000 0.455 331 V N 1.005 120.912 119.914 -0.012 0.000 2.637 331 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 331 V C 0.845 176.920 176.094 -0.033 0.000 1.046 331 V CA -0.142 62.151 62.300 -0.011 0.000 1.066 331 V CB 0.695 32.517 31.823 -0.001 0.000 0.968 331 V HN 0.085 nan 8.190 nan 0.000 0.483 332 R N 3.664 124.125 120.500 -0.064 0.000 2.229 332 R HA 0.364 4.704 4.340 -0.000 0.000 0.332 332 R C 0.381 176.533 176.300 -0.247 0.000 0.989 332 R CA -0.410 55.602 56.100 -0.147 0.000 0.842 332 R CB 1.115 31.309 30.300 -0.177 0.000 1.119 332 R HN 0.650 nan 8.270 nan 0.000 0.456 333 K N 1.039 121.325 120.400 -0.191 0.000 2.354 333 K HA 0.142 4.461 4.320 -0.000 0.000 0.194 333 K C -0.000 176.492 176.600 -0.179 0.000 1.038 333 K CA 0.188 56.391 56.287 -0.141 0.000 1.052 333 K CB 1.019 33.513 32.500 -0.010 0.000 0.861 333 K HN 0.188 nan 8.250 nan 0.000 0.535 334 V N 2.252 122.013 119.914 -0.256 0.000 2.370 334 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 334 V C -0.955 174.998 176.094 -0.235 0.000 1.023 334 V CA -0.809 61.420 62.300 -0.118 0.000 0.857 334 V CB 0.269 32.082 31.823 -0.017 0.000 0.985 334 V HN 0.056 nan 8.190 nan 0.000 0.443 335 Y N 3.782 124.129 120.300 0.079 0.000 2.409 335 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 335 Y C 0.330 176.277 175.900 0.079 0.000 1.033 335 Y CA -0.926 57.219 58.100 0.074 0.000 1.094 335 Y CB 1.728 40.236 38.460 0.080 0.000 1.210 335 Y HN 0.438 nan 8.280 nan 0.000 0.456 336 I N 2.999 123.702 120.570 0.222 0.000 2.363 336 I HA 0.042 4.212 4.170 -0.000 0.000 0.292 336 I C 0.539 176.739 176.117 0.139 0.000 1.075 336 I CA 0.256 61.641 61.300 0.142 0.000 1.333 336 I CB 1.051 39.099 38.000 0.080 0.000 1.415 336 I HN 0.863 nan 8.210 nan 0.000 0.502 337 T N 3.902 118.534 114.554 0.131 0.000 2.894 337 T HA -0.017 4.333 4.350 -0.000 0.000 0.258 337 T C 0.220 174.921 174.700 0.002 0.000 1.043 337 T CA 0.724 62.865 62.100 0.069 0.000 1.141 337 T CB -0.088 68.833 68.868 0.088 0.000 0.873 337 T HN 0.813 nan 8.240 nan 0.000 0.449 338 D N -0.679 119.734 120.400 0.022 0.000 2.825 338 D HA 0.193 4.833 4.640 -0.000 0.000 0.327 338 D C -0.209 176.084 176.300 -0.012 0.000 1.277 338 D CA -0.665 53.339 54.000 0.006 0.000 0.950 338 D CB 0.036 40.843 40.800 0.012 0.000 1.438 338 D HN -0.271 nan 8.370 nan 0.000 0.526 339 D N -1.295 119.069 120.400 -0.059 0.000 2.265 339 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 339 D C 0.256 176.252 176.300 -0.507 0.000 0.977 339 D CA 1.418 55.251 54.000 -0.278 0.000 0.871 339 D CB 0.117 40.705 40.800 -0.353 0.000 0.925 339 D HN 0.360 nan 8.370 nan 0.000 0.485 340 Y N -0.446 119.895 120.300 0.069 0.000 2.707 340 Y HA 0.218 4.768 4.550 -0.000 0.000 0.249 340 Y C 0.039 176.028 175.900 0.149 0.000 1.166 340 Y CA -0.219 57.942 58.100 0.102 0.000 1.184 340 Y CB 0.920 39.449 38.460 0.114 0.000 1.240 340 Y HN -0.295 nan 8.280 nan 0.000 0.547 341 T N 0.395 115.081 114.554 0.220 0.000 2.912 341 T HA 0.847 5.197 4.350 -0.000 0.000 0.299 341 T C -0.795 174.024 174.700 0.199 0.000 1.052 341 T CA -0.792 61.458 62.100 0.250 0.000 0.996 341 T CB 2.035 71.055 68.868 0.255 0.000 1.070 341 T HN 0.076 nan 8.240 nan 0.000 0.465 342 A N 1.723 124.679 122.820 0.227 0.000 2.414 342 A HA 0.858 5.178 4.320 -0.000 0.000 0.306 342 A C -0.459 177.267 177.584 0.238 0.000 1.054 342 A CA -0.786 51.377 52.037 0.210 0.000 0.724 342 A CB 1.585 20.688 19.000 0.172 0.000 1.267 342 A HN 0.692 nan 8.150 nan 0.000 0.418 343 T N 0.893 115.598 114.554 0.252 0.000 2.861 343 T HA 0.693 5.043 4.350 -0.000 0.000 0.287 343 T C 0.023 174.872 174.700 0.247 0.000 1.003 343 T CA -0.150 62.089 62.100 0.232 0.000 0.977 343 T CB 1.808 70.808 68.868 0.221 0.000 0.996 343 T HN 1.194 nan 8.240 nan 0.000 0.448 344 G N 2.286 111.199 108.800 0.188 0.000 2.544 344 G HA2 0.723 4.683 3.960 -0.000 0.000 0.313 344 G HA3 0.723 4.683 3.960 -0.000 0.000 0.313 344 G C -0.967 174.023 174.900 0.150 0.000 1.316 344 G CA -0.621 44.581 45.100 0.170 0.000 0.944 344 G HN 0.735 nan 8.290 nan 0.000 0.489 345 I N 1.435 122.101 120.570 0.160 0.000 2.545 345 I HA 0.651 4.821 4.170 -0.000 0.000 0.292 345 I C 0.310 176.478 176.117 0.085 0.000 1.040 345 I CA -1.007 60.363 61.300 0.118 0.000 1.068 345 I CB 2.250 40.324 38.000 0.124 0.000 1.251 345 I HN 0.571 nan 8.210 nan 0.000 0.424 346 A N 3.752 126.609 122.820 0.062 0.000 2.322 346 A HA 1.009 5.329 4.320 -0.000 0.000 0.327 346 A C 0.277 177.869 177.584 0.012 0.000 1.134 346 A CA 0.110 52.173 52.037 0.043 0.000 0.831 346 A CB 1.348 20.379 19.000 0.052 0.000 1.288 346 A HN 1.190 nan 8.150 nan 0.000 0.472 347 G N -0.770 108.032 108.800 0.004 0.000 2.443 347 G HA2 0.033 3.993 3.960 -0.000 0.000 0.209 347 G HA3 0.033 3.993 3.960 -0.000 0.000 0.209 347 G C -0.066 174.813 174.900 -0.035 0.000 1.176 347 G CA -0.137 44.952 45.100 -0.018 0.000 1.074 347 G HN 1.370 nan 8.290 nan 0.000 0.577 348 T N 2.291 116.806 114.554 -0.065 0.000 2.750 348 T HA 0.481 4.831 4.350 -0.000 0.000 0.286 348 T C 1.793 176.444 174.700 -0.081 0.000 0.911 348 T CA 1.135 63.193 62.100 -0.071 0.000 1.130 348 T CB 0.912 69.727 68.868 -0.088 0.000 0.873 348 T HN 1.657 nan 8.240 nan 0.000 0.536 349 A N 4.413 127.206 122.820 -0.045 0.000 1.896 349 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 349 A C 2.590 180.148 177.584 -0.043 0.000 1.206 349 A CA 2.239 54.260 52.037 -0.026 0.000 0.647 349 A CB -1.190 17.806 19.000 -0.006 0.000 0.828 349 A HN 0.924 nan 8.150 nan 0.000 0.455 350 A N -0.935 121.853 122.820 -0.054 0.000 1.892 350 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 350 A C 2.270 179.789 177.584 -0.109 0.000 1.188 350 A CA 2.192 54.194 52.037 -0.059 0.000 0.631 350 A CB -1.078 17.891 19.000 -0.053 0.000 0.822 350 A HN 0.572 nan 8.150 nan 0.000 0.447 351 V N -0.275 119.529 119.914 -0.184 0.000 2.358 351 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 351 V C 3.031 178.845 176.094 -0.467 0.000 1.047 351 V CA 1.768 63.847 62.300 -0.369 0.000 1.035 351 V CB -1.372 30.169 31.823 -0.471 0.000 0.658 351 V HN 0.631 nan 8.190 nan 0.000 0.452 352 A N 0.113 122.760 122.820 -0.287 0.000 1.883 352 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 352 A C 2.417 179.980 177.584 -0.036 0.000 1.186 352 A CA 2.310 54.256 52.037 -0.150 0.000 0.624 352 A CB -0.799 18.185 19.000 -0.027 0.000 0.822 352 A HN 0.329 nan 8.150 nan 0.000 0.444 353 V N 0.061 119.965 119.914 -0.016 0.000 2.295 353 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 353 V C 2.557 178.620 176.094 -0.052 0.000 1.049 353 V CA 2.342 64.637 62.300 -0.007 0.000 1.024 353 V CB -0.751 31.096 31.823 0.039 0.000 0.648 353 V HN 0.798 nan 8.190 nan 0.000 0.447 354 E N -0.341 119.844 120.200 -0.024 0.000 2.085 354 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 354 E C 2.197 178.887 176.600 0.151 0.000 0.994 354 E CA 1.540 57.960 56.400 0.033 0.000 0.801 354 E CB -0.144 29.574 29.700 0.031 0.000 0.743 354 E HN 0.477 nan 8.360 nan 0.000 0.453 355 F N 0.974 120.869 119.950 -0.091 0.000 2.069 355 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 355 F C 2.546 178.280 175.800 -0.111 0.000 1.113 355 F CA 1.142 59.079 58.000 -0.105 0.000 1.214 355 F CB -1.368 37.554 39.000 -0.130 0.000 0.978 355 F HN 0.133 nan 8.300 nan 0.000 0.474 356 A N -0.358 122.475 122.820 0.022 0.000 1.908 356 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 356 A C 2.397 179.880 177.584 -0.169 0.000 1.181 356 A CA 1.917 53.853 52.037 -0.168 0.000 0.627 356 A CB -0.800 17.790 19.000 -0.683 0.000 0.818 356 A HN 0.337 nan 8.150 nan 0.000 0.445 357 R N -1.115 119.277 120.500 -0.179 0.000 2.066 357 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 357 R C 2.053 178.332 176.300 -0.036 0.000 1.131 357 R CA 1.498 57.530 56.100 -0.113 0.000 0.955 357 R CB -0.409 29.837 30.300 -0.090 0.000 0.851 357 R HN 0.403 nan 8.270 nan 0.000 0.432 358 L N 0.099 121.323 121.223 0.002 0.000 2.017 358 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 358 L C 2.011 178.897 176.870 0.028 0.000 1.073 358 L CA 1.774 56.619 54.840 0.009 0.000 0.745 358 L CB -0.990 41.082 42.059 0.021 0.000 0.894 358 L HN 0.241 nan 8.230 nan 0.000 0.432 359 Y N 0.324 120.553 120.300 -0.118 0.000 2.114 359 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 359 Y C 2.389 178.241 175.900 -0.080 0.000 1.165 359 Y CA 1.788 59.810 58.100 -0.130 0.000 1.148 359 Y CB -0.836 37.528 38.460 -0.160 0.000 0.972 359 Y HN 0.268 nan 8.280 nan 0.000 0.504 360 A N -0.980 121.781 122.820 -0.098 0.000 1.902 360 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 360 A C 2.436 179.952 177.584 -0.113 0.000 1.181 360 A CA 1.894 53.835 52.037 -0.160 0.000 0.623 360 A CB -1.281 17.677 19.000 -0.069 0.000 0.818 360 A HN 0.318 nan 8.150 nan 0.000 0.443 361 V N 0.139 120.015 119.914 -0.064 0.000 2.295 361 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 361 V C 2.558 178.641 176.094 -0.018 0.000 1.049 361 V CA 2.385 64.665 62.300 -0.033 0.000 1.024 361 V CB -0.701 31.099 31.823 -0.037 0.000 0.648 361 V HN 0.829 nan 8.190 nan 0.000 0.447 362 E N -0.233 119.938 120.200 -0.048 0.000 2.085 362 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 362 E C 2.141 178.748 176.600 0.011 0.000 0.994 362 E CA 1.399 57.793 56.400 -0.010 0.000 0.801 362 E CB -0.105 29.582 29.700 -0.021 0.000 0.743 362 E HN 0.385 nan 8.360 nan 0.000 0.453 363 L N 1.418 122.559 121.223 -0.137 0.000 2.017 363 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 363 L C 2.339 179.214 176.870 0.007 0.000 1.073 363 L CA 1.848 56.607 54.840 -0.136 0.000 0.745 363 L CB -0.663 41.208 42.059 -0.313 0.000 0.894 363 L HN 0.220 nan 8.230 nan 0.000 0.432 364 E N -1.799 118.406 120.200 0.008 0.000 2.208 364 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 364 E C 2.081 178.734 176.600 0.088 0.000 0.988 364 E CA 0.632 57.059 56.400 0.044 0.000 0.828 364 E CB 0.092 29.807 29.700 0.025 0.000 0.763 364 E HN 0.540 nan 8.360 nan 0.000 0.478 365 H N -0.784 118.293 119.070 0.011 0.000 2.353 365 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 365 H C 1.756 177.103 175.328 0.032 0.000 1.090 365 H CA 2.065 58.122 56.048 0.014 0.000 1.327 365 H CB -0.245 29.526 29.762 0.014 0.000 1.383 365 H HN 0.238 nan 8.280 nan 0.000 0.508 366 Y N 0.894 121.183 120.300 -0.017 0.000 2.200 366 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 366 Y C 2.663 178.515 175.900 -0.080 0.000 1.137 366 Y CA 1.911 59.969 58.100 -0.069 0.000 1.163 366 Y CB -0.138 38.310 38.460 -0.021 0.000 0.988 366 Y HN 0.353 nan 8.280 nan 0.000 0.518 367 E N 0.249 120.528 120.200 0.132 0.000 2.058 367 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 367 E C 2.022 178.586 176.600 -0.061 0.000 0.997 367 E CA 1.798 58.237 56.400 0.064 0.000 0.801 367 E CB -0.053 29.696 29.700 0.082 0.000 0.746 367 E HN 0.443 nan 8.360 nan 0.000 0.450 368 K N -0.155 120.194 120.400 -0.085 0.000 2.097 368 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 368 K C 2.070 178.564 176.600 -0.177 0.000 1.050 368 K CA 0.728 56.951 56.287 -0.106 0.000 0.938 368 K CB -0.058 32.390 32.500 -0.086 0.000 0.718 368 K HN 0.077 nan 8.250 nan 0.000 0.442 369 L N 1.177 122.224 121.223 -0.293 0.000 2.027 369 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 369 L C 1.589 178.273 176.870 -0.310 0.000 1.074 369 L CA 1.867 56.506 54.840 -0.335 0.000 0.745 369 L CB -0.212 41.562 42.059 -0.474 0.000 0.898 369 L HN 0.117 nan 8.230 nan 0.000 0.433 370 E N -1.140 118.813 120.200 -0.412 0.000 2.481 370 E HA 0.217 4.567 4.350 -0.000 0.000 0.198 370 E C 1.567 178.066 176.600 -0.169 0.000 1.027 370 E CA 0.665 56.855 56.400 -0.350 0.000 0.900 370 E CB 0.160 29.484 29.700 -0.627 0.000 0.993 370 E HN 0.427 nan 8.360 nan 0.000 0.482 371 G N 1.038 109.762 108.800 -0.126 0.000 2.220 371 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.269 371 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.269 371 G C 0.347 175.247 174.900 0.001 0.000 0.977 371 G CA 0.792 45.862 45.100 -0.051 0.000 0.634 371 G HN 0.326 nan 8.290 nan 0.000 0.539 372 V N 0.184 120.116 119.914 0.030 0.000 3.159 372 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 372 V C -2.417 173.788 176.094 0.185 0.000 1.190 372 V CA -1.844 60.517 62.300 0.102 0.000 1.037 372 V CB 2.401 34.289 31.823 0.108 0.000 1.060 372 V HN 0.019 nan 8.190 nan 0.000 0.437 373 P HA 0.317 nan 4.420 nan 0.000 0.277 373 P C -0.934 176.468 177.300 0.170 0.000 1.240 373 P CA -0.387 62.824 63.100 0.185 0.000 0.798 373 P CB 0.453 32.241 31.700 0.147 0.000 0.979 374 L N 2.068 123.312 121.223 0.036 0.000 2.483 374 L HA 0.145 4.485 4.340 -0.000 0.000 0.276 374 L C 0.992 177.847 176.870 -0.024 0.000 1.213 374 L CA 0.677 55.405 54.840 -0.187 0.000 0.843 374 L CB -0.428 41.419 42.059 -0.353 0.000 1.107 374 L HN 0.519 nan 8.230 nan 0.000 0.487 375 T N 0.215 114.755 114.554 -0.024 0.000 2.802 375 T HA 0.031 4.381 4.350 -0.000 0.000 0.305 375 T C 1.149 175.885 174.700 0.061 0.000 1.053 375 T CA -0.078 62.074 62.100 0.087 0.000 1.058 375 T CB 0.110 69.007 68.868 0.048 0.000 0.988 375 T HN 0.418 nan 8.240 nan 0.000 0.539 376 F N 1.606 121.550 119.950 -0.009 0.000 2.161 376 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 376 F C 2.594 178.342 175.800 -0.087 0.000 1.089 376 F CA 1.556 59.532 58.000 -0.039 0.000 1.282 376 F CB -1.041 37.934 39.000 -0.042 0.000 1.010 376 F HN 0.773 nan 8.300 nan 0.000 0.485 377 A N 0.094 122.866 122.820 -0.080 0.000 1.940 377 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 377 A C 2.523 179.920 177.584 -0.312 0.000 1.176 377 A CA 1.711 53.609 52.037 -0.232 0.000 0.631 377 A CB -1.776 17.160 19.000 -0.106 0.000 0.814 377 A HN 0.485 nan 8.150 nan 0.000 0.446 378 G N -0.375 108.289 108.800 -0.227 0.000 2.422 378 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 378 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 378 G C 1.667 176.411 174.900 -0.260 0.000 1.146 378 G CA 1.089 46.048 45.100 -0.236 0.000 0.769 378 G HN 0.588 nan 8.290 nan 0.000 0.547 379 K N -0.085 120.139 120.400 -0.294 0.000 2.057 379 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 379 K C 2.419 178.889 176.600 -0.216 0.000 1.049 379 K CA 0.956 57.105 56.287 -0.232 0.000 0.931 379 K CB -0.248 32.079 32.500 -0.288 0.000 0.714 379 K HN 0.319 nan 8.250 nan 0.000 0.440 380 I N 1.411 121.697 120.570 -0.473 0.000 2.127 380 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 380 I C 2.291 178.193 176.117 -0.359 0.000 1.075 380 I CA 1.232 62.262 61.300 -0.451 0.000 1.334 380 I CB -0.404 37.103 38.000 -0.823 0.000 1.040 380 I HN 0.216 nan 8.210 nan 0.000 0.405 381 N N 0.889 119.344 118.700 -0.408 0.000 2.094 381 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 381 N C 1.963 177.397 175.510 -0.126 0.000 1.023 381 N CA 1.472 54.370 53.050 -0.253 0.000 0.857 381 N CB -0.020 38.353 38.487 -0.190 0.000 1.013 381 N HN 0.078 nan 8.380 nan 0.000 0.426 382 R N -0.020 120.417 120.500 -0.105 0.000 2.081 382 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 382 R C 1.999 178.236 176.300 -0.105 0.000 1.131 382 R CA 0.637 56.709 56.100 -0.046 0.000 0.960 382 R CB -1.176 29.142 30.300 0.030 0.000 0.856 382 R HN 0.324 nan 8.270 nan 0.000 0.436 383 L N 0.847 121.947 121.223 -0.205 0.000 2.046 383 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 383 L C 2.223 178.829 176.870 -0.441 0.000 1.077 383 L CA 1.942 56.417 54.840 -0.608 0.000 0.747 383 L CB -0.762 40.727 42.059 -0.949 0.000 0.896 383 L HN 0.140 nan 8.230 nan 0.000 0.432 384 A N -0.458 122.301 122.820 -0.102 0.000 1.933 384 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 384 A C 2.268 179.865 177.584 0.022 0.000 1.175 384 A CA 2.017 54.137 52.037 0.139 0.000 0.628 384 A CB -0.823 18.352 19.000 0.293 0.000 0.814 384 A HN 0.498 nan 8.150 nan 0.000 0.444 385 I N -1.203 119.342 120.570 -0.042 0.000 2.226 385 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 385 I C 2.733 178.783 176.117 -0.112 0.000 1.100 385 I CA 1.571 62.843 61.300 -0.048 0.000 1.374 385 I CB -0.232 37.742 38.000 -0.044 0.000 1.057 385 I HN 0.386 nan 8.210 nan 0.000 0.413 386 M N 0.128 119.587 119.600 -0.236 0.000 2.117 386 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 386 M C 2.310 178.386 176.300 -0.373 0.000 1.065 386 M CA 1.660 56.728 55.300 -0.387 0.000 1.114 386 M CB 0.025 32.222 32.600 -0.672 0.000 1.361 386 M HN 0.064 nan 8.290 nan 0.000 0.408 387 V N 0.012 119.739 119.914 -0.312 0.000 2.343 387 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 387 V C 2.342 178.466 176.094 0.050 0.000 1.051 387 V CA 1.858 64.119 62.300 -0.066 0.000 1.036 387 V CB -0.905 30.907 31.823 -0.018 0.000 0.654 387 V HN 0.463 nan 8.190 nan 0.000 0.451 388 R N 1.639 122.156 120.500 0.028 0.000 2.096 388 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 388 R C 2.178 178.502 176.300 0.041 0.000 1.127 388 R CA 1.851 57.979 56.100 0.048 0.000 0.968 388 R CB -1.384 28.944 30.300 0.047 0.000 0.861 388 R HN 0.435 nan 8.270 nan 0.000 0.440 389 G N -0.545 108.268 108.800 0.022 0.000 2.443 389 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 389 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 389 G C 1.318 176.259 174.900 0.069 0.000 1.131 389 G CA 0.783 45.901 45.100 0.030 0.000 0.775 389 G HN 0.473 nan 8.290 nan 0.000 0.547 390 N N -0.362 118.411 118.700 0.121 0.000 2.336 390 N HA 0.088 4.828 4.740 -0.000 0.000 0.189 390 N C 1.783 177.348 175.510 0.092 0.000 1.113 390 N CA -0.222 52.918 53.050 0.150 0.000 0.858 390 N CB -0.023 38.653 38.487 0.314 0.000 0.970 390 N HN 0.141 nan 8.380 nan 0.000 0.471 391 L N 0.613 121.880 121.223 0.074 0.000 2.013 391 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 391 L C 2.035 178.927 176.870 0.036 0.000 1.073 391 L CA 2.009 56.881 54.840 0.053 0.000 0.753 391 L CB -1.139 40.947 42.059 0.046 0.000 0.890 391 L HN 0.210 nan 8.230 nan 0.000 0.432 392 A N -0.550 122.289 122.820 0.032 0.000 1.865 392 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 392 A C 2.459 180.053 177.584 0.017 0.000 1.191 392 A CA 2.315 54.365 52.037 0.022 0.000 0.623 392 A CB -1.339 17.673 19.000 0.020 0.000 0.826 392 A HN 0.594 nan 8.150 nan 0.000 0.444 393 A N -0.376 122.456 122.820 0.019 0.000 1.933 393 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 393 A C 2.482 180.066 177.584 -0.000 0.000 1.175 393 A CA 2.092 54.133 52.037 0.007 0.000 0.628 393 A CB -0.980 18.023 19.000 0.005 0.000 0.814 393 A HN 1.132 nan 8.150 nan 0.000 0.444 394 A N -0.620 122.205 122.820 0.008 0.000 1.933 394 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 394 A C 2.212 179.798 177.584 0.003 0.000 1.175 394 A CA 1.759 53.797 52.037 0.003 0.000 0.628 394 A CB -0.528 18.484 19.000 0.020 0.000 0.814 394 A HN 0.533 nan 8.150 nan 0.000 0.444 395 M N -1.052 118.553 119.600 0.008 0.000 2.279 395 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 395 M C 1.686 177.987 176.300 0.002 0.000 1.062 395 M CA 1.197 56.501 55.300 0.007 0.000 1.099 395 M CB -0.147 32.459 32.600 0.009 0.000 1.394 395 M HN 0.448 nan 8.290 nan 0.000 0.426 396 Q N -0.541 119.258 119.800 -0.000 0.000 2.247 396 Q HA 0.153 4.493 4.340 -0.000 0.000 0.205 396 Q C 0.753 176.748 176.000 -0.008 0.000 0.896 396 Q CA 0.300 56.101 55.803 -0.003 0.000 0.950 396 Q CB 0.606 29.342 28.738 -0.003 0.000 1.054 396 Q HN 0.709 nan 8.270 nan 0.000 0.482 397 G N 0.602 109.396 108.800 -0.010 0.000 2.144 397 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 397 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 397 G C 0.280 175.164 174.900 -0.028 0.000 0.988 397 G CA -0.337 44.753 45.100 -0.016 0.000 0.659 397 G HN 0.367 nan 8.290 nan 0.000 0.522 398 L N 0.629 121.832 121.223 -0.034 0.000 3.062 398 L HA 0.437 4.777 4.340 -0.000 0.000 0.255 398 L C 0.849 177.670 176.870 -0.080 0.000 1.274 398 L CA -0.670 54.133 54.840 -0.061 0.000 1.047 398 L CB 0.344 42.367 42.059 -0.060 0.000 1.402 398 L HN 0.275 nan 8.230 nan 0.000 0.550 399 L N 1.752 122.942 121.223 -0.055 0.000 2.410 399 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 399 L C 0.089 176.912 176.870 -0.078 0.000 1.152 399 L CA 0.329 55.141 54.840 -0.046 0.000 0.855 399 L CB 0.769 42.820 42.059 -0.014 0.000 1.129 399 L HN 0.157 nan 8.230 nan 0.000 0.463 400 A N 6.527 129.291 122.820 -0.093 0.000 2.408 400 A HA 0.688 5.008 4.320 -0.000 0.000 0.295 400 A C -1.406 176.188 177.584 0.017 0.000 1.040 400 A CA -0.555 51.415 52.037 -0.111 0.000 0.707 400 A CB 0.923 19.719 19.000 -0.340 0.000 1.235 400 A HN 0.689 nan 8.150 nan 0.000 0.418 401 L N 4.536 125.786 121.223 0.045 0.000 2.325 401 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 401 L C -2.259 174.666 176.870 0.092 0.000 1.004 401 L CA -1.877 53.020 54.840 0.096 0.000 0.823 401 L CB 2.621 44.741 42.059 0.101 0.000 1.236 401 L HN 0.532 nan 8.230 nan 0.000 0.415 402 P HA 0.374 nan 4.420 nan 0.000 0.283 402 P C -1.449 175.930 177.300 0.132 0.000 1.271 402 P CA -0.700 62.402 63.100 0.003 0.000 0.841 402 P CB 2.652 34.205 31.700 -0.244 0.000 1.122 403 L N 1.973 123.287 121.223 0.151 0.000 2.409 403 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 403 L C -1.385 175.623 176.870 0.230 0.000 0.980 403 L CA -0.927 54.057 54.840 0.240 0.000 0.826 403 L CB 1.362 43.531 42.059 0.184 0.000 1.268 403 L HN 0.170 nan 8.230 nan 0.000 0.407 404 L N 4.927 126.347 121.223 0.329 0.000 2.322 404 L HA 0.953 5.293 4.340 -0.000 0.000 0.281 404 L C -0.685 176.371 176.870 0.309 0.000 1.014 404 L CA -0.100 54.927 54.840 0.312 0.000 0.815 404 L CB 1.545 43.835 42.059 0.385 0.000 1.247 404 L HN 0.789 nan 8.230 nan 0.000 0.421 405 A N 2.991 125.985 122.820 0.290 0.000 2.414 405 A HA 0.978 5.297 4.320 -0.000 0.000 0.306 405 A C -0.442 177.307 177.584 0.274 0.000 1.054 405 A CA 0.134 52.319 52.037 0.246 0.000 0.724 405 A CB 1.550 20.664 19.000 0.190 0.000 1.267 405 A HN 1.039 nan 8.150 nan 0.000 0.418 406 G N -0.707 108.202 108.800 0.182 0.000 2.608 406 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 406 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 406 G C -2.197 172.693 174.900 -0.017 0.000 1.425 406 G CA -0.432 44.763 45.100 0.158 0.000 0.787 406 G HN 1.070 nan 8.290 nan 0.000 0.484 407 Y N 1.006 121.266 120.300 -0.067 0.000 2.328 407 Y HA 0.546 5.096 4.550 -0.000 0.000 0.336 407 Y C -0.858 174.887 175.900 -0.258 0.000 0.960 407 Y CA -0.900 57.119 58.100 -0.134 0.000 1.134 407 Y CB 2.047 40.534 38.460 0.046 0.000 1.166 407 Y HN 0.453 nan 8.280 nan 0.000 0.464 408 D N 6.599 126.591 120.400 -0.681 0.000 2.339 408 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 408 D C 1.250 177.237 176.300 -0.522 0.000 1.183 408 D CA -0.168 53.517 54.000 -0.525 0.000 0.859 408 D CB 0.610 41.113 40.800 -0.495 0.000 1.067 408 D HN 0.732 nan 8.370 nan 0.000 0.484 409 I N 1.249 121.535 120.570 -0.473 0.000 2.614 409 I HA -0.132 4.038 4.170 -0.000 0.000 0.258 409 I C 0.618 176.506 176.117 -0.381 0.000 1.189 409 I CA 1.004 62.022 61.300 -0.469 0.000 1.462 409 I CB -0.352 37.257 38.000 -0.652 0.000 1.092 409 I HN 0.321 nan 8.210 nan 0.000 0.442 410 H N 1.424 120.416 119.070 -0.130 0.000 2.551 410 H HA 0.517 5.073 4.556 -0.000 0.000 0.271 410 H C 1.106 176.375 175.328 -0.098 0.000 0.984 410 H CA -0.064 55.932 56.048 -0.086 0.000 1.164 410 H CB 0.195 29.927 29.762 -0.050 0.000 1.437 410 H HN 0.429 nan 8.280 nan 0.000 0.550 411 A N 0.711 123.484 122.820 -0.079 0.000 2.425 411 A HA 0.127 4.447 4.320 -0.000 0.000 0.249 411 A C 1.327 178.867 177.584 -0.074 0.000 1.084 411 A CA -0.117 51.858 52.037 -0.103 0.000 0.781 411 A CB 0.400 19.271 19.000 -0.214 0.000 1.019 411 A HN 0.422 nan 8.150 nan 0.000 0.490 412 S N 0.998 116.669 115.700 -0.048 0.000 2.368 412 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 412 S C 0.628 175.206 174.600 -0.036 0.000 1.030 412 S CA 1.473 59.655 58.200 -0.030 0.000 0.999 412 S CB -0.241 62.947 63.200 -0.021 0.000 0.844 412 S HN 0.866 nan 8.310 nan 0.000 0.459 413 D N 1.579 121.947 120.400 -0.054 0.000 2.392 413 D HA 0.364 5.004 4.640 -0.000 0.000 0.228 413 D C -2.145 174.113 176.300 -0.070 0.000 1.074 413 D CA -2.646 51.328 54.000 -0.044 0.000 0.838 413 D CB 1.521 42.300 40.800 -0.034 0.000 1.067 413 D HN -0.147 nan 8.370 nan 0.000 0.511 414 P HA -0.107 nan 4.420 nan 0.000 0.217 414 P C 1.092 178.409 177.300 0.027 0.000 1.150 414 P CA 0.837 63.935 63.100 -0.003 0.000 0.832 414 P CB 0.344 32.090 31.700 0.077 0.000 0.787 415 Q N -1.385 118.433 119.800 0.030 0.000 2.436 415 Q HA 0.033 4.373 4.340 -0.000 0.000 0.209 415 Q C 1.703 177.698 176.000 -0.008 0.000 0.965 415 Q CA 0.941 56.772 55.803 0.047 0.000 0.910 415 Q CB -0.703 28.065 28.738 0.051 0.000 0.980 415 Q HN 0.144 nan 8.270 nan 0.000 0.491 416 S N -0.594 115.069 115.700 -0.062 0.000 2.554 416 S HA 0.290 4.760 4.470 -0.000 0.000 0.226 416 S C 1.365 175.846 174.600 -0.198 0.000 0.980 416 S CA 0.316 58.458 58.200 -0.097 0.000 0.939 416 S CB 0.226 63.385 63.200 -0.068 0.000 0.832 416 S HN 0.348 nan 8.310 nan 0.000 0.486 417 A N 0.900 123.520 122.820 -0.333 0.000 2.168 417 A HA 0.339 4.659 4.320 -0.000 0.000 0.215 417 A C 1.356 178.569 177.584 -0.617 0.000 1.152 417 A CA 0.561 52.233 52.037 -0.609 0.000 0.716 417 A CB -0.846 17.476 19.000 -1.129 0.000 0.794 417 A HN 0.530 nan 8.150 nan 0.000 0.465 418 G N 0.051 108.616 108.800 -0.391 0.000 2.414 418 G HA2 0.409 4.369 3.960 -0.000 0.000 0.236 418 G HA3 0.409 4.369 3.960 -0.000 0.000 0.236 418 G C -0.084 174.656 174.900 -0.267 0.000 1.293 418 G CA -0.330 44.610 45.100 -0.266 0.000 0.869 418 G HN 0.284 nan 8.290 nan 0.000 0.556 419 R N 1.154 121.497 120.500 -0.261 0.000 2.628 419 R HA 0.467 4.807 4.340 -0.000 0.000 0.288 419 R C -0.953 175.343 176.300 -0.006 0.000 0.980 419 R CA -0.731 55.231 56.100 -0.230 0.000 0.891 419 R CB 2.209 32.101 30.300 -0.679 0.000 1.188 419 R HN 0.477 nan 8.270 nan 0.000 0.450 420 I N 2.501 123.109 120.570 0.064 0.000 2.468 420 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 420 I C -0.643 175.559 176.117 0.142 0.000 1.039 420 I CA -1.004 60.368 61.300 0.121 0.000 1.074 420 I CB 2.354 40.397 38.000 0.071 0.000 1.228 420 I HN 0.101 nan 8.210 nan 0.000 0.436 421 V N 4.677 124.711 119.914 0.200 0.000 2.487 421 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 421 V C 0.118 176.264 176.094 0.088 0.000 1.028 421 V CA -0.578 61.790 62.300 0.113 0.000 0.860 421 V CB 1.794 33.677 31.823 0.100 0.000 0.991 421 V HN 0.839 nan 8.190 nan 0.000 0.427 422 S N 3.801 119.468 115.700 -0.056 0.000 2.651 422 S HA 0.886 5.356 4.470 -0.000 0.000 0.291 422 S C -1.005 173.454 174.600 -0.236 0.000 1.141 422 S CA -0.583 57.634 58.200 0.029 0.000 1.027 422 S CB 1.558 64.778 63.200 0.034 0.000 1.043 422 S HN 0.375 nan 8.310 nan 0.000 0.530 423 F N 0.494 120.494 119.950 0.084 0.000 2.578 423 F HA 0.459 4.986 4.527 -0.000 0.000 0.311 423 F C -0.192 175.642 175.800 0.057 0.000 1.094 423 F CA -0.860 57.192 58.000 0.087 0.000 0.923 423 F CB 1.915 40.958 39.000 0.071 0.000 1.230 423 F HN 0.750 nan 8.300 nan 0.000 0.450 424 D N 0.996 121.515 120.400 0.197 0.000 2.440 424 D HA 0.485 5.125 4.640 -0.000 0.000 0.258 424 D C 0.776 177.158 176.300 0.137 0.000 1.092 424 D CA -0.682 53.391 54.000 0.122 0.000 1.016 424 D CB 1.161 41.990 40.800 0.049 0.000 1.141 424 D HN 0.544 nan 8.370 nan 0.000 0.552 425 A N 0.007 122.883 122.820 0.094 0.000 2.131 425 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 425 A C 1.871 179.506 177.584 0.086 0.000 1.158 425 A CA 1.764 53.854 52.037 0.088 0.000 0.665 425 A CB -1.035 18.000 19.000 0.058 0.000 0.795 425 A HN 0.693 nan 8.150 nan 0.000 0.460 426 A N -2.265 120.602 122.820 0.078 0.000 2.308 426 A HA 0.455 4.775 4.320 -0.000 0.000 0.217 426 A C 1.663 179.304 177.584 0.094 0.000 1.216 426 A CA 1.034 53.111 52.037 0.067 0.000 0.864 426 A CB -0.598 18.425 19.000 0.038 0.000 0.902 426 A HN 1.788 nan 8.150 nan 0.000 0.499 427 G N -1.473 107.415 108.800 0.146 0.000 2.175 427 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.244 427 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.244 427 G C 0.705 175.763 174.900 0.263 0.000 0.982 427 G CA 0.096 45.330 45.100 0.224 0.000 0.641 427 G HN 1.420 nan 8.290 nan 0.000 0.527 428 G N 0.797 109.671 108.800 0.123 0.000 2.343 428 G HA2 0.451 4.411 3.960 -0.000 0.000 0.254 428 G HA3 0.451 4.411 3.960 -0.000 0.000 0.254 428 G C 0.603 175.480 174.900 -0.038 0.000 1.277 428 G CA 0.345 45.429 45.100 -0.027 0.000 0.909 428 G HN 0.954 nan 8.290 nan 0.000 0.502 429 W N 1.908 123.078 121.300 -0.216 0.000 2.719 429 W HA 0.690 5.350 4.660 -0.000 0.000 0.352 429 W C -0.968 175.344 176.519 -0.345 0.000 1.085 429 W CA -1.665 55.368 57.345 -0.520 0.000 1.187 429 W CB 1.466 30.486 29.460 -0.734 0.000 1.417 429 W HN 0.453 nan 8.180 nan 0.000 0.557 430 N N 1.127 119.766 118.700 -0.102 0.000 2.478 430 N HA 0.341 5.081 4.740 -0.000 0.000 0.291 430 N C -1.866 173.674 175.510 0.050 0.000 1.090 430 N CA -0.497 52.506 53.050 -0.078 0.000 0.911 430 N CB 1.746 40.145 38.487 -0.146 0.000 1.546 430 N HN 0.460 nan 8.380 nan 0.000 0.500 431 I N 2.006 122.667 120.570 0.152 0.000 2.363 431 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 431 I C 0.489 176.626 176.117 0.033 0.000 1.075 431 I CA -0.360 61.021 61.300 0.134 0.000 1.333 431 I CB 0.483 38.600 38.000 0.195 0.000 1.415 431 I HN 0.556 nan 8.210 nan 0.000 0.502 432 E N 6.281 126.482 120.200 0.003 0.000 2.417 432 E HA -0.031 4.319 4.350 -0.000 0.000 0.261 432 E C 0.374 176.935 176.600 -0.065 0.000 1.000 432 E CA 0.543 56.909 56.400 -0.058 0.000 0.919 432 E CB 0.614 30.265 29.700 -0.083 0.000 0.955 432 E HN 0.356 nan 8.360 nan 0.000 0.455 433 E N 3.531 123.678 120.200 -0.088 0.000 2.489 433 E HA 0.035 4.385 4.350 -0.000 0.000 0.204 433 E C 0.157 176.698 176.600 -0.099 0.000 1.006 433 E CA 0.198 56.555 56.400 -0.071 0.000 0.936 433 E CB 0.437 30.107 29.700 -0.051 0.000 1.002 433 E HN 0.626 nan 8.360 nan 0.000 0.488 434 E N -0.042 120.045 120.200 -0.190 0.000 2.465 434 E HA 0.147 4.497 4.350 -0.000 0.000 0.191 434 E C 0.859 177.226 176.600 -0.388 0.000 1.053 434 E CA 0.332 56.578 56.400 -0.257 0.000 0.869 434 E CB 0.537 30.035 29.700 -0.338 0.000 0.977 434 E HN 0.303 nan 8.360 nan 0.000 0.483 435 G N 1.040 109.661 108.800 -0.299 0.000 2.308 435 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 435 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 435 G C -0.080 174.667 174.900 -0.254 0.000 1.032 435 G CA 0.312 45.242 45.100 -0.283 0.000 0.623 435 G HN 0.328 nan 8.290 nan 0.000 0.506 436 Y N -1.332 118.765 120.300 -0.338 0.000 2.655 436 Y HA 0.898 5.448 4.550 -0.000 0.000 0.336 436 Y C -0.570 175.275 175.900 -0.093 0.000 1.154 436 Y CA -1.094 56.895 58.100 -0.185 0.000 1.055 436 Y CB 1.180 39.499 38.460 -0.235 0.000 1.295 436 Y HN 0.477 nan 8.280 nan 0.000 0.465 437 Q N 1.173 121.065 119.800 0.154 0.000 2.687 437 Q HA 0.853 5.193 4.340 -0.000 0.000 0.295 437 Q C -2.087 174.005 176.000 0.153 0.000 0.920 437 Q CA -0.148 55.712 55.803 0.095 0.000 0.766 437 Q CB 2.414 31.172 28.738 0.034 0.000 1.467 437 Q HN 1.400 nan 8.270 nan 0.000 0.415 438 A N 0.518 123.411 122.820 0.121 0.000 2.606 438 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 438 A C -1.717 175.923 177.584 0.094 0.000 1.082 438 A CA -0.186 51.921 52.037 0.116 0.000 0.685 438 A CB 1.777 20.847 19.000 0.117 0.000 1.284 438 A HN 0.795 nan 8.150 nan 0.000 0.408 439 V N 0.080 120.050 119.914 0.094 0.000 3.007 439 V HA 0.915 5.035 4.120 -0.000 0.000 0.311 439 V C 0.269 176.406 176.094 0.072 0.000 1.120 439 V CA 1.074 63.424 62.300 0.083 0.000 0.980 439 V CB 1.935 33.820 31.823 0.104 0.000 1.033 439 V HN 2.894 nan 8.190 nan 0.000 0.429 440 G N 2.976 111.811 108.800 0.058 0.000 2.541 440 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 440 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 440 G C 0.537 175.463 174.900 0.045 0.000 1.286 440 G CA 0.345 45.476 45.100 0.052 0.000 0.894 440 G HN 2.040 nan 8.290 nan 0.000 0.575 441 S N -1.220 114.509 115.700 0.048 0.000 2.493 441 S HA 0.184 4.654 4.470 -0.000 0.000 0.243 441 S C 1.899 176.557 174.600 0.096 0.000 0.991 441 S CA 1.834 60.068 58.200 0.056 0.000 0.957 441 S CB 0.105 63.340 63.200 0.060 0.000 0.756 441 S HN 2.173 nan 8.310 nan 0.000 0.521 442 G N 0.860 109.730 108.800 0.117 0.000 3.377 442 G HA2 0.255 4.215 3.960 -0.000 0.000 0.257 442 G HA3 0.255 4.215 3.960 -0.000 0.000 0.257 442 G C 1.148 176.132 174.900 0.140 0.000 1.038 442 G CA 0.304 45.540 45.100 0.226 0.000 0.809 442 G HN 0.598 nan 8.290 nan 0.000 0.526 443 S N 0.583 116.314 115.700 0.052 0.000 2.400 443 S HA -0.101 4.368 4.470 -0.000 0.000 0.232 443 S C 2.164 176.755 174.600 -0.015 0.000 1.025 443 S CA 0.774 58.996 58.200 0.038 0.000 0.993 443 S CB -0.212 63.009 63.200 0.034 0.000 0.808 443 S HN 0.076 nan 8.310 nan 0.000 0.478 444 L N 0.538 121.666 121.223 -0.157 0.000 2.056 444 L HA 0.195 4.535 4.340 -0.000 0.000 0.207 444 L C 2.296 179.051 176.870 -0.192 0.000 1.078 444 L CA 1.280 55.979 54.840 -0.236 0.000 0.749 444 L CB -1.564 40.245 42.059 -0.417 0.000 0.901 444 L HN 0.259 nan 8.230 nan 0.000 0.433 445 F N -0.348 119.621 119.950 0.031 0.000 2.171 445 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 445 F C 2.450 178.267 175.800 0.029 0.000 1.090 445 F CA 0.971 58.986 58.000 0.025 0.000 1.293 445 F CB -1.319 37.689 39.000 0.014 0.000 1.013 445 F HN 0.067 nan 8.300 nan 0.000 0.486 446 A N 0.005 122.942 122.820 0.195 0.000 1.873 446 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 446 A C 2.274 179.905 177.584 0.078 0.000 1.186 446 A CA 1.429 53.544 52.037 0.129 0.000 0.616 446 A CB -0.591 18.480 19.000 0.119 0.000 0.823 446 A HN 0.282 nan 8.150 nan 0.000 0.442 447 K N -0.098 120.358 120.400 0.092 0.000 2.057 447 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 447 K C 2.264 178.914 176.600 0.084 0.000 1.049 447 K CA 1.502 57.868 56.287 0.133 0.000 0.931 447 K CB -0.174 32.430 32.500 0.172 0.000 0.714 447 K HN 0.415 nan 8.250 nan 0.000 0.440 448 S N 0.295 116.039 115.700 0.073 0.000 2.423 448 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 448 S C 1.943 176.570 174.600 0.045 0.000 1.014 448 S CA 1.034 59.275 58.200 0.069 0.000 0.965 448 S CB -0.038 63.210 63.200 0.080 0.000 0.785 448 S HN 0.282 nan 8.310 nan 0.000 0.495 449 S N 1.341 117.067 115.700 0.042 0.000 2.345 449 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 449 S C 1.901 176.465 174.600 -0.059 0.000 1.031 449 S CA 0.848 59.063 58.200 0.025 0.000 0.984 449 S CB -0.286 62.950 63.200 0.060 0.000 0.874 449 S HN 0.430 nan 8.310 nan 0.000 0.451 450 M N 1.156 120.651 119.600 -0.175 0.000 2.213 450 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 450 M C 2.307 178.307 176.300 -0.499 0.000 1.062 450 M CA 1.325 56.376 55.300 -0.416 0.000 1.105 450 M CB -0.355 31.774 32.600 -0.784 0.000 1.385 450 M HN 0.308 nan 8.290 nan 0.000 0.417 451 K N 0.660 120.865 120.400 -0.326 0.000 2.063 451 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 451 K C 1.714 178.331 176.600 0.029 0.000 1.048 451 K CA 1.212 57.476 56.287 -0.037 0.000 0.928 451 K CB 0.145 32.711 32.500 0.111 0.000 0.713 451 K HN 0.159 nan 8.250 nan 0.000 0.442 452 K N 0.302 120.707 120.400 0.009 0.000 2.365 452 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 452 K C 1.785 178.403 176.600 0.029 0.000 1.042 452 K CA 0.542 56.848 56.287 0.033 0.000 0.987 452 K CB 0.334 32.852 32.500 0.030 0.000 0.779 452 K HN 0.258 nan 8.250 nan 0.000 0.484 453 L N -1.092 120.138 121.223 0.011 0.000 2.638 453 L HA 0.093 4.433 4.340 -0.000 0.000 0.232 453 L C 1.891 178.790 176.870 0.049 0.000 1.099 453 L CA -0.068 54.783 54.840 0.018 0.000 0.883 453 L CB -0.162 41.899 42.059 0.003 0.000 1.136 453 L HN -0.045 nan 8.230 nan 0.000 0.492 454 Y N 1.878 122.129 120.300 -0.082 0.000 2.193 454 Y HA -0.329 4.221 4.550 0.000 0.000 0.285 454 Y C 2.831 178.750 175.900 0.033 0.000 1.166 454 Y CA 1.442 59.526 58.100 -0.027 0.000 1.181 454 Y CB -0.266 38.203 38.460 0.015 0.000 0.976 454 Y HN 0.300 nan 8.280 nan 0.000 0.520 455 S N -0.572 115.114 115.700 -0.024 0.000 2.420 455 S HA -0.285 4.185 4.470 -0.000 0.000 0.237 455 S C 1.675 176.191 174.600 -0.141 0.000 1.023 455 S CA 1.553 59.699 58.200 -0.091 0.000 0.991 455 S CB -0.614 62.583 63.200 -0.005 0.000 0.792 455 S HN 0.688 nan 8.310 nan 0.000 0.488 456 Q N 0.561 120.295 119.800 -0.110 0.000 2.378 456 Q HA 0.141 4.481 4.340 -0.000 0.000 0.205 456 Q C -0.003 175.922 176.000 -0.125 0.000 0.954 456 Q CA 0.421 56.169 55.803 -0.092 0.000 0.901 456 Q CB -0.154 28.552 28.738 -0.052 0.000 0.981 456 Q HN 0.421 nan 8.270 nan 0.000 0.483 457 V N 2.771 122.556 119.914 -0.215 0.000 2.341 457 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 457 V C 1.246 177.241 176.094 -0.165 0.000 1.107 457 V CA 0.930 63.121 62.300 -0.182 0.000 1.069 457 V CB 0.162 31.862 31.823 -0.205 0.000 1.177 457 V HN 0.374 nan 8.190 nan 0.000 0.492 458 T N -0.226 114.270 114.554 -0.096 0.000 3.023 458 T HA 0.263 4.613 4.350 -0.000 0.000 0.253 458 T C 0.189 174.874 174.700 -0.026 0.000 1.038 458 T CA 0.298 62.364 62.100 -0.058 0.000 0.962 458 T CB 0.065 68.900 68.868 -0.055 0.000 1.018 458 T HN 0.733 nan 8.240 nan 0.000 0.521 459 D N -1.497 118.853 120.400 -0.082 0.000 2.713 459 D HA 0.476 5.116 4.640 -0.000 0.000 0.306 459 D C 1.129 177.096 176.300 -0.556 0.000 1.299 459 D CA -0.590 53.297 54.000 -0.188 0.000 0.823 459 D CB 0.252 40.967 40.800 -0.142 0.000 1.353 459 D HN -0.101 nan 8.370 nan 0.000 0.447 460 G N -0.969 107.226 108.800 -1.009 0.000 2.471 460 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 460 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 460 G C 0.627 175.252 174.900 -0.458 0.000 1.125 460 G CA 0.744 45.097 45.100 -1.245 0.000 0.775 460 G HN 0.461 nan 8.290 nan 0.000 0.548 461 D N 0.815 121.040 120.400 -0.292 0.000 2.120 461 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 461 D C 2.976 179.205 176.300 -0.118 0.000 0.972 461 D CA 1.511 55.416 54.000 -0.160 0.000 0.837 461 D CB -0.296 40.432 40.800 -0.120 0.000 0.989 461 D HN 0.439 nan 8.370 nan 0.000 0.469 462 S N 0.083 115.712 115.700 -0.118 0.000 2.428 462 S HA -0.012 4.458 4.470 -0.000 0.000 0.230 462 S C 2.166 176.735 174.600 -0.052 0.000 1.014 462 S CA 1.071 59.224 58.200 -0.078 0.000 0.957 462 S CB -0.551 62.603 63.200 -0.077 0.000 0.784 462 S HN 0.223 nan 8.310 nan 0.000 0.499 463 G N 2.034 110.793 108.800 -0.069 0.000 2.402 463 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 463 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 463 G C 1.346 176.272 174.900 0.043 0.000 1.162 463 G CA 0.908 46.023 45.100 0.026 0.000 0.777 463 G HN 0.481 nan 8.290 nan 0.000 0.539 464 L N 0.571 121.789 121.223 -0.008 0.000 2.093 464 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 464 L C 2.642 179.518 176.870 0.010 0.000 1.085 464 L CA 2.044 56.892 54.840 0.012 0.000 0.755 464 L CB -0.500 41.548 42.059 -0.018 0.000 0.904 464 L HN 0.229 nan 8.230 nan 0.000 0.435 465 R N -1.074 119.418 120.500 -0.013 0.000 2.075 465 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 465 R C 2.050 178.353 176.300 0.004 0.000 1.126 465 R CA 1.677 57.767 56.100 -0.016 0.000 0.963 465 R CB -0.231 30.048 30.300 -0.035 0.000 0.858 465 R HN 0.356 nan 8.270 nan 0.000 0.435 466 V N 1.189 121.113 119.914 0.017 0.000 2.358 466 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 466 V C 2.520 178.646 176.094 0.054 0.000 1.047 466 V CA 1.812 64.132 62.300 0.033 0.000 1.035 466 V CB -0.666 31.187 31.823 0.050 0.000 0.658 466 V HN 0.536 nan 8.190 nan 0.000 0.452 467 A N -0.028 122.836 122.820 0.073 0.000 1.892 467 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 467 A C 2.385 180.021 177.584 0.086 0.000 1.188 467 A CA 2.462 54.552 52.037 0.088 0.000 0.631 467 A CB -0.864 18.195 19.000 0.100 0.000 0.822 467 A HN 0.349 nan 8.150 nan 0.000 0.447 468 V N -0.157 119.802 119.914 0.074 0.000 2.407 468 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 468 V C 2.495 178.655 176.094 0.111 0.000 1.055 468 V CA 2.330 64.684 62.300 0.089 0.000 1.049 468 V CB -0.724 31.136 31.823 0.060 0.000 0.662 468 V HN 0.781 nan 8.190 nan 0.000 0.455 469 E N 0.099 120.343 120.200 0.074 0.000 2.150 469 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 469 E C 2.224 178.909 176.600 0.141 0.000 0.985 469 E CA 1.087 57.539 56.400 0.086 0.000 0.814 469 E CB -0.176 29.540 29.700 0.026 0.000 0.752 469 E HN 0.581 nan 8.360 nan 0.000 0.466 470 A N 0.897 123.779 122.820 0.104 0.000 1.898 470 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 470 A C 2.144 179.804 177.584 0.126 0.000 1.181 470 A CA 0.933 53.030 52.037 0.099 0.000 0.620 470 A CB -0.577 18.462 19.000 0.064 0.000 0.819 470 A HN 0.296 nan 8.150 nan 0.000 0.442 471 L N -2.185 119.116 121.223 0.131 0.000 2.083 471 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 471 L C 2.577 179.523 176.870 0.128 0.000 1.083 471 L CA 1.698 56.611 54.840 0.122 0.000 0.752 471 L CB -0.592 41.539 42.059 0.120 0.000 0.899 471 L HN 0.599 nan 8.230 nan 0.000 0.433 472 Y N 0.982 121.307 120.300 0.042 0.000 2.181 472 Y HA -0.282 4.268 4.550 -0.000 0.000 0.288 472 Y C 2.386 178.293 175.900 0.012 0.000 1.146 472 Y CA 1.715 59.832 58.100 0.028 0.000 1.164 472 Y CB -0.103 38.375 38.460 0.031 0.000 0.982 472 Y HN 0.199 nan 8.280 nan 0.000 0.515 473 D N -0.038 120.457 120.400 0.159 0.000 2.144 473 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 473 D C 2.250 178.533 176.300 -0.028 0.000 0.984 473 D CA 1.301 55.337 54.000 0.060 0.000 0.834 473 D CB -0.392 40.480 40.800 0.119 0.000 0.955 473 D HN 0.492 nan 8.370 nan 0.000 0.465 474 A N 1.299 124.145 122.820 0.044 0.000 1.883 474 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 474 A C 2.338 179.885 177.584 -0.063 0.000 1.186 474 A CA 2.330 54.415 52.037 0.079 0.000 0.624 474 A CB -0.725 18.351 19.000 0.127 0.000 0.822 474 A HN 0.243 nan 8.150 nan 0.000 0.444 475 A N -0.701 122.050 122.820 -0.114 0.000 2.015 475 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 475 A C 1.784 179.210 177.584 -0.263 0.000 1.163 475 A CA 1.941 53.875 52.037 -0.172 0.000 0.646 475 A CB -0.550 18.340 19.000 -0.184 0.000 0.806 475 A HN 0.481 nan 8.150 nan 0.000 0.448 476 D N -0.403 119.793 120.400 -0.339 0.000 2.219 476 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 476 D C 0.921 177.022 176.300 -0.332 0.000 0.970 476 D CA 1.191 54.989 54.000 -0.337 0.000 0.851 476 D CB 0.021 40.633 40.800 -0.313 0.000 0.943 476 D HN 0.411 nan 8.370 nan 0.000 0.488 477 D N -0.968 119.151 120.400 -0.469 0.000 2.454 477 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 477 D C -0.339 175.625 176.300 -0.560 0.000 1.088 477 D CA 0.046 53.602 54.000 -0.740 0.000 0.855 477 D CB 0.578 40.387 40.800 -1.652 0.000 1.025 477 D HN 0.148 nan 8.370 nan 0.000 0.502 478 D N 0.259 120.485 120.400 -0.290 0.000 2.453 478 D HA 0.073 4.713 4.640 -0.000 0.000 0.238 478 D C 1.277 177.549 176.300 -0.046 0.000 1.088 478 D CA -0.350 53.628 54.000 -0.037 0.000 0.854 478 D CB 1.348 42.240 40.800 0.152 0.000 1.076 478 D HN -0.185 nan 8.370 nan 0.000 0.533 479 S N 2.644 118.321 115.700 -0.039 0.000 2.442 479 S HA -0.161 4.309 4.470 -0.000 0.000 0.236 479 S C 1.795 176.382 174.600 -0.021 0.000 1.007 479 S CA 0.715 58.891 58.200 -0.040 0.000 0.965 479 S CB -0.182 62.999 63.200 -0.031 0.000 0.773 479 S HN 0.447 nan 8.310 nan 0.000 0.504 480 A N 0.632 123.454 122.820 0.003 0.000 2.238 480 A HA 0.324 4.644 4.320 -0.000 0.000 0.208 480 A C 0.894 178.483 177.584 0.008 0.000 1.177 480 A CA 0.316 52.358 52.037 0.008 0.000 0.804 480 A CB -0.294 18.720 19.000 0.023 0.000 0.823 480 A HN 0.445 nan 8.150 nan 0.000 0.482 481 T N 0.351 114.905 114.554 0.001 0.000 2.797 481 T HA 0.521 4.871 4.350 -0.000 0.000 0.279 481 T C 0.293 174.974 174.700 -0.030 0.000 0.991 481 T CA -0.028 62.072 62.100 0.000 0.000 0.979 481 T CB 1.529 70.410 68.868 0.021 0.000 0.943 481 T HN 0.308 nan 8.240 nan 0.000 0.444 482 G N 1.758 110.543 108.800 -0.026 0.000 2.339 482 G HA2 0.537 4.497 3.960 -0.000 0.000 0.287 482 G HA3 0.537 4.497 3.960 -0.000 0.000 0.287 482 G C 0.496 175.366 174.900 -0.050 0.000 1.163 482 G CA -0.558 44.515 45.100 -0.044 0.000 0.872 482 G HN 0.856 nan 8.290 nan 0.000 0.464 483 G N 1.840 110.592 108.800 -0.080 0.000 2.588 483 G HA2 0.543 4.502 3.960 -0.000 0.000 0.281 483 G HA3 0.543 4.502 3.960 -0.000 0.000 0.281 483 G C -2.414 172.465 174.900 -0.034 0.000 1.236 483 G CA -1.053 44.002 45.100 -0.074 0.000 0.969 483 G HN 0.518 nan 8.290 nan 0.000 0.504 484 P HA 0.123 nan 4.420 nan 0.000 0.267 484 P C -0.801 176.377 177.300 -0.203 0.000 1.205 484 P CA 0.025 63.091 63.100 -0.057 0.000 0.765 484 P CB 0.792 32.621 31.700 0.215 0.000 0.828 485 D N 3.606 123.750 120.400 -0.428 0.000 2.467 485 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 485 D C 0.697 176.779 176.300 -0.362 0.000 1.103 485 D CA -0.291 53.526 54.000 -0.305 0.000 0.886 485 D CB 0.519 41.171 40.800 -0.246 0.000 1.025 485 D HN -0.000 nan 8.370 nan 0.000 0.514 486 L N 3.903 125.023 121.223 -0.171 0.000 2.156 486 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 486 L C 2.431 179.283 176.870 -0.030 0.000 1.095 486 L CA 0.835 55.646 54.840 -0.049 0.000 0.770 486 L CB -0.559 41.528 42.059 0.045 0.000 0.914 486 L HN 0.330 nan 8.230 nan 0.000 0.439 487 V N -0.450 119.437 119.914 -0.045 0.000 2.295 487 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 487 V C 2.408 178.482 176.094 -0.034 0.000 1.049 487 V CA 1.704 63.987 62.300 -0.027 0.000 1.024 487 V CB -0.472 31.334 31.823 -0.029 0.000 0.648 487 V HN 0.419 nan 8.190 nan 0.000 0.447 488 R N -0.277 120.182 120.500 -0.069 0.000 2.300 488 R HA 0.259 4.599 4.340 -0.000 0.000 0.199 488 R C 1.450 177.714 176.300 -0.061 0.000 0.920 488 R CA 0.627 56.691 56.100 -0.060 0.000 1.046 488 R CB 0.231 30.488 30.300 -0.071 0.000 0.984 488 R HN 0.569 nan 8.270 nan 0.000 0.493 489 G N 2.124 110.863 108.800 -0.101 0.000 2.246 489 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 489 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 489 G C -0.061 174.757 174.900 -0.136 0.000 1.055 489 G CA -0.028 45.057 45.100 -0.024 0.000 0.851 489 G HN 0.239 nan 8.290 nan 0.000 0.500 490 I N -0.468 119.832 120.570 -0.449 0.000 2.404 490 I HA 0.716 4.886 4.170 -0.000 0.000 0.293 490 I C 0.021 175.743 176.117 -0.659 0.000 0.992 490 I CA -0.953 60.154 61.300 -0.323 0.000 1.149 490 I CB 1.161 39.051 38.000 -0.182 0.000 1.315 490 I HN -0.002 nan 8.210 nan 0.000 0.446 491 F N 5.215 125.173 119.950 0.013 0.000 2.620 491 F HA 0.569 5.096 4.527 -0.000 0.000 0.320 491 F C -2.295 173.515 175.800 0.016 0.000 1.069 491 F CA -2.451 55.561 58.000 0.020 0.000 0.953 491 F CB 1.025 40.036 39.000 0.019 0.000 1.322 491 F HN 0.186 nan 8.300 nan 0.000 0.479 492 P HA 0.104 nan 4.420 nan 0.000 0.268 492 P C -0.446 176.921 177.300 0.113 0.000 1.208 492 P CA -0.092 63.084 63.100 0.127 0.000 0.777 492 P CB 0.391 32.169 31.700 0.130 0.000 0.875 493 T N -1.141 113.451 114.554 0.063 0.000 2.944 493 T HA 0.816 5.166 4.350 -0.000 0.000 0.284 493 T C -0.550 174.174 174.700 0.040 0.000 1.010 493 T CA -0.769 61.356 62.100 0.041 0.000 1.025 493 T CB 1.446 70.314 68.868 0.000 0.000 1.079 493 T HN 0.474 nan 8.240 nan 0.000 0.516 494 A N 0.742 123.583 122.820 0.035 0.000 2.594 494 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 494 A C -1.286 176.325 177.584 0.044 0.000 1.071 494 A CA -0.796 51.269 52.037 0.047 0.000 0.685 494 A CB 1.716 20.748 19.000 0.053 0.000 1.285 494 A HN 0.912 nan 8.150 nan 0.000 0.405 495 V N 2.091 122.043 119.914 0.064 0.000 2.656 495 V HA 0.552 4.671 4.120 -0.000 0.000 0.307 495 V C -0.570 175.581 176.094 0.094 0.000 1.051 495 V CA -0.311 62.030 62.300 0.068 0.000 0.893 495 V CB 1.766 33.634 31.823 0.076 0.000 0.999 495 V HN 0.765 nan 8.190 nan 0.000 0.426 496 I N 5.023 125.645 120.570 0.088 0.000 2.530 496 I HA 0.577 4.747 4.170 -0.000 0.000 0.297 496 I C -0.919 175.266 176.117 0.113 0.000 1.011 496 I CA -0.583 60.795 61.300 0.130 0.000 1.107 496 I CB 2.001 40.068 38.000 0.112 0.000 1.285 496 I HN 0.431 nan 8.210 nan 0.000 0.436 497 I N 4.953 125.613 120.570 0.151 0.000 2.499 497 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 497 I C -1.242 174.926 176.117 0.085 0.000 1.048 497 I CA -0.577 60.785 61.300 0.104 0.000 1.062 497 I CB 1.872 39.961 38.000 0.147 0.000 1.238 497 I HN 0.543 nan 8.210 nan 0.000 0.426 498 D N 4.646 125.006 120.400 -0.066 0.000 2.904 498 D HA 0.455 5.095 4.640 -0.000 0.000 0.290 498 D C 0.853 176.636 176.300 -0.861 0.000 1.180 498 D CA -0.482 53.326 54.000 -0.320 0.000 1.065 498 D CB 0.722 41.485 40.800 -0.063 0.000 1.386 498 D HN 0.371 nan 8.370 nan 0.000 0.599 499 A N -0.669 121.567 122.820 -0.973 0.000 2.076 499 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 499 A C 1.157 178.665 177.584 -0.127 0.000 1.160 499 A CA 1.551 53.169 52.037 -0.698 0.000 0.653 499 A CB -0.715 18.116 19.000 -0.281 0.000 0.801 499 A HN 0.501 nan 8.150 nan 0.000 0.455 500 D N -0.729 119.606 120.400 -0.107 0.000 2.328 500 D HA 0.359 4.999 4.640 -0.000 0.000 0.226 500 D C 1.039 177.274 176.300 -0.109 0.000 1.066 500 D CA 1.229 55.205 54.000 -0.039 0.000 0.861 500 D CB 0.163 40.935 40.800 -0.047 0.000 0.912 500 D HN 0.600 nan 8.370 nan 0.000 0.521 501 G N 0.477 109.170 108.800 -0.179 0.000 2.592 501 G HA2 0.104 4.064 3.960 -0.000 0.000 0.684 501 G HA3 0.104 4.064 3.960 -0.000 0.000 0.684 501 G C -0.600 174.152 174.900 -0.247 0.000 1.291 501 G CA -0.527 44.264 45.100 -0.514 0.000 0.891 501 G HN 0.326 nan 8.290 nan 0.000 0.544 502 A N -0.786 121.888 122.820 -0.243 0.000 2.366 502 A HA 0.770 5.090 4.320 -0.000 0.000 0.272 502 A C 0.267 177.816 177.584 -0.059 0.000 1.135 502 A CA 0.281 52.268 52.037 -0.083 0.000 0.804 502 A CB 0.910 19.886 19.000 -0.040 0.000 1.064 502 A HN 1.987 nan 8.150 nan 0.000 0.499 503 V N 2.677 122.582 119.914 -0.016 0.000 2.841 503 V HA 0.280 4.400 4.120 -0.000 0.000 0.310 503 V C -0.736 175.364 176.094 0.009 0.000 1.090 503 V CA -1.074 61.220 62.300 -0.011 0.000 0.930 503 V CB 2.129 33.943 31.823 -0.016 0.000 1.014 503 V HN 0.899 nan 8.190 nan 0.000 0.425 504 D N 2.043 122.447 120.400 0.007 0.000 2.390 504 D HA 0.285 4.925 4.640 -0.000 0.000 0.249 504 D C -0.154 176.150 176.300 0.007 0.000 1.144 504 D CA 0.140 54.147 54.000 0.011 0.000 0.880 504 D CB 2.095 42.900 40.800 0.008 0.000 1.182 504 D HN 0.260 nan 8.370 nan 0.000 0.451 505 V N 4.678 124.599 119.914 0.011 0.000 2.583 505 V HA 0.140 4.260 4.120 -0.000 0.000 0.287 505 V C -1.878 174.213 176.094 -0.004 0.000 1.051 505 V CA -1.316 60.986 62.300 0.003 0.000 1.010 505 V CB 0.876 32.703 31.823 0.008 0.000 0.988 505 V HN 0.413 nan 8.190 nan 0.000 0.478 506 P HA 0.074 nan 4.420 nan 0.000 0.267 506 P C 0.883 178.166 177.300 -0.029 0.000 1.205 506 P CA -0.011 63.078 63.100 -0.019 0.000 0.765 506 P CB 0.555 32.240 31.700 -0.027 0.000 0.828 507 E N 2.575 122.767 120.200 -0.015 0.000 2.130 507 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 507 E C 1.431 177.967 176.600 -0.106 0.000 0.998 507 E CA 1.920 58.310 56.400 -0.017 0.000 0.806 507 E CB -0.024 29.701 29.700 0.041 0.000 0.738 507 E HN 0.527 nan 8.360 nan 0.000 0.459 508 S N 0.189 115.834 115.700 -0.091 0.000 2.402 508 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 508 S C 1.992 176.495 174.600 -0.161 0.000 1.021 508 S CA 1.069 59.190 58.200 -0.131 0.000 0.974 508 S CB -0.277 62.877 63.200 -0.076 0.000 0.800 508 S HN 0.173 nan 8.310 nan 0.000 0.484 509 R N 1.580 122.009 120.500 -0.119 0.000 2.062 509 R HA 0.175 4.515 4.340 -0.000 0.000 0.231 509 R C 2.155 178.365 176.300 -0.149 0.000 1.136 509 R CA 1.722 57.756 56.100 -0.111 0.000 0.948 509 R CB -0.858 29.398 30.300 -0.072 0.000 0.845 509 R HN 0.545 nan 8.270 nan 0.000 0.430 510 I N 0.540 121.018 120.570 -0.153 0.000 2.286 510 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 510 I C 2.332 178.227 176.117 -0.370 0.000 1.115 510 I CA 1.317 62.520 61.300 -0.163 0.000 1.392 510 I CB -0.423 37.539 38.000 -0.063 0.000 1.065 510 I HN 0.324 nan 8.210 nan 0.000 0.418 511 A N 0.084 122.492 122.820 -0.687 0.000 1.933 511 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 511 A C 2.322 179.576 177.584 -0.551 0.000 1.175 511 A CA 1.647 52.930 52.037 -1.257 0.000 0.628 511 A CB -0.529 17.686 19.000 -1.308 0.000 0.814 511 A HN 0.454 nan 8.150 nan 0.000 0.444 512 E N -0.652 119.352 120.200 -0.326 0.000 2.047 512 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 512 E C 1.820 178.334 176.600 -0.144 0.000 0.987 512 E CA 0.988 57.278 56.400 -0.185 0.000 0.799 512 E CB -0.112 29.506 29.700 -0.137 0.000 0.752 512 E HN 0.385 nan 8.360 nan 0.000 0.449 513 L N 0.775 121.914 121.223 -0.140 0.000 2.012 513 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 513 L C 2.442 179.258 176.870 -0.089 0.000 1.073 513 L CA 1.965 56.746 54.840 -0.098 0.000 0.748 513 L CB -1.543 40.470 42.059 -0.077 0.000 0.891 513 L HN 0.139 nan 8.230 nan 0.000 0.431 514 A N -0.459 122.311 122.820 -0.084 0.000 1.883 514 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 514 A C 2.429 180.005 177.584 -0.013 0.000 1.186 514 A CA 1.640 53.681 52.037 0.005 0.000 0.624 514 A CB -0.460 18.657 19.000 0.196 0.000 0.822 514 A HN 0.389 nan 8.150 nan 0.000 0.444 515 R N -0.547 119.940 120.500 -0.022 0.000 2.096 515 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 515 R C 2.459 178.731 176.300 -0.046 0.000 1.127 515 R CA 1.158 57.255 56.100 -0.006 0.000 0.968 515 R CB -0.510 29.784 30.300 -0.009 0.000 0.861 515 R HN 0.524 nan 8.270 nan 0.000 0.440 516 A N 1.519 124.298 122.820 -0.069 0.000 1.902 516 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 516 A C 2.183 179.707 177.584 -0.100 0.000 1.181 516 A CA 1.164 53.157 52.037 -0.073 0.000 0.623 516 A CB -0.464 18.493 19.000 -0.071 0.000 0.818 516 A HN 0.161 nan 8.150 nan 0.000 0.443 517 I N -0.152 120.332 120.570 -0.144 0.000 2.163 517 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 517 I C 2.298 178.255 176.117 -0.267 0.000 1.085 517 I CA 1.458 62.619 61.300 -0.231 0.000 1.347 517 I CB -0.337 37.453 38.000 -0.350 0.000 1.044 517 I HN 0.321 nan 8.210 nan 0.000 0.408 518 I N 0.406 120.834 120.570 -0.237 0.000 2.226 518 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 518 I C 2.418 178.493 176.117 -0.070 0.000 1.100 518 I CA 1.535 62.748 61.300 -0.146 0.000 1.374 518 I CB -0.448 37.532 38.000 -0.034 0.000 1.057 518 I HN 0.269 nan 8.210 nan 0.000 0.413 519 E N 0.222 120.387 120.200 -0.059 0.000 2.077 519 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 519 E C 2.280 178.856 176.600 -0.040 0.000 0.989 519 E CA 1.511 57.890 56.400 -0.036 0.000 0.800 519 E CB -0.084 29.596 29.700 -0.033 0.000 0.746 519 E HN 0.332 nan 8.360 nan 0.000 0.452 520 S N 0.645 116.309 115.700 -0.060 0.000 2.351 520 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 520 S C 1.927 176.503 174.600 -0.040 0.000 1.035 520 S CA 1.104 59.273 58.200 -0.052 0.000 1.031 520 S CB -0.083 63.075 63.200 -0.069 0.000 0.928 520 S HN 0.144 nan 8.310 nan 0.000 0.433 521 R N 1.263 121.731 120.500 -0.052 0.000 2.193 521 R HA 0.107 4.447 4.340 -0.000 0.000 0.229 521 R C 1.377 177.678 176.300 0.002 0.000 1.110 521 R CA 0.400 56.490 56.100 -0.016 0.000 0.988 521 R CB -0.973 29.326 30.300 -0.001 0.000 0.871 521 R HN 0.347 nan 8.270 nan 0.000 0.458 522 S N 0.000 115.698 115.700 -0.004 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 63.202 63.200 0.003 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517