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 3mfe_1_G 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 0.000 174.714 174.700 0.024 0.000 1.109 301 T CA 0.000 62.108 62.100 0.013 0.000 1.349 301 T CB 0.000 68.870 68.868 0.003 0.000 0.612 302 T N 2.635 117.205 114.554 0.027 0.000 2.921 302 T HA 0.722 5.072 4.350 -0.000 0.000 0.297 302 T C -0.885 173.838 174.700 0.037 0.000 1.013 302 T CA -0.485 61.639 62.100 0.039 0.000 0.990 302 T CB 1.002 69.905 68.868 0.058 0.000 1.023 302 T HN 0.443 nan 8.240 nan 0.000 0.447 303 I N 3.167 123.762 120.570 0.041 0.000 2.498 303 I HA 0.610 4.779 4.170 -0.000 0.000 0.290 303 I C -0.261 175.895 176.117 0.064 0.000 1.032 303 I CA -0.977 60.351 61.300 0.047 0.000 1.073 303 I CB 1.986 40.010 38.000 0.040 0.000 1.251 303 I HN 0.479 nan 8.210 nan 0.000 0.426 304 V N 2.847 122.805 119.914 0.073 0.000 2.864 304 V HA 1.041 5.161 4.120 -0.000 0.000 0.314 304 V C -0.498 175.660 176.094 0.105 0.000 1.073 304 V CA -0.636 61.718 62.300 0.090 0.000 0.956 304 V CB 1.716 33.590 31.823 0.085 0.000 1.023 304 V HN 0.848 nan 8.190 nan 0.000 0.435 305 A N 4.208 127.103 122.820 0.126 0.000 2.459 305 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 305 A C -1.136 176.548 177.584 0.166 0.000 1.039 305 A CA -0.517 51.604 52.037 0.141 0.000 0.698 305 A CB 1.577 20.657 19.000 0.134 0.000 1.261 305 A HN 2.208 nan 8.150 nan 0.000 0.405 306 L N -0.990 120.351 121.223 0.197 0.000 2.434 306 L HA 0.791 5.131 4.340 -0.000 0.000 0.260 306 L C -0.724 176.314 176.870 0.282 0.000 0.983 306 L CA -0.766 54.223 54.840 0.248 0.000 0.820 306 L CB 1.665 43.917 42.059 0.322 0.000 1.361 306 L HN 0.475 nan 8.230 nan 0.000 0.410 307 K N 1.716 122.290 120.400 0.290 0.000 2.172 307 K HA 0.589 4.909 4.320 -0.000 0.000 0.276 307 K C -1.379 175.432 176.600 0.351 0.000 1.013 307 K CA -0.492 55.933 56.287 0.229 0.000 0.913 307 K CB 1.249 33.838 32.500 0.148 0.000 1.055 307 K HN 0.725 nan 8.250 nan 0.000 0.461 308 Y N -0.166 120.235 120.300 0.168 0.000 2.633 308 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 308 Y C -2.878 173.074 175.900 0.087 0.000 1.045 308 Y CA -3.696 54.467 58.100 0.104 0.000 1.098 308 Y CB 0.382 38.887 38.460 0.076 0.000 1.296 308 Y HN 0.375 nan 8.280 nan 0.000 0.494 309 P HA 0.249 nan 4.420 nan 0.000 0.269 309 P C 0.498 177.851 177.300 0.088 0.000 1.263 309 P CA 1.791 64.959 63.100 0.113 0.000 0.813 309 P CB 0.574 32.351 31.700 0.127 0.000 0.868 310 G N 2.237 111.008 108.800 -0.048 0.000 2.179 310 G HA2 0.048 4.008 3.960 -0.000 0.000 0.220 310 G HA3 0.048 4.008 3.960 -0.000 0.000 0.220 310 G C 0.312 175.116 174.900 -0.161 0.000 0.990 310 G CA -0.332 44.767 45.100 -0.001 0.000 0.646 310 G HN 0.916 nan 8.290 nan 0.000 0.517 311 G N -2.157 106.243 108.800 -0.667 0.000 2.428 311 G HA2 0.670 4.630 3.960 -0.000 0.000 0.305 311 G HA3 0.670 4.630 3.960 -0.000 0.000 0.305 311 G C -1.583 172.916 174.900 -0.669 0.000 1.260 311 G CA 0.425 45.131 45.100 -0.656 0.000 0.853 311 G HN 1.541 nan 8.290 nan 0.000 0.480 312 V N -1.073 118.698 119.914 -0.238 0.000 3.012 312 V HA 0.815 4.935 4.120 -0.000 0.000 0.307 312 V C -1.269 174.991 176.094 0.276 0.000 1.166 312 V CA -0.608 61.733 62.300 0.068 0.000 0.974 312 V CB 1.914 33.790 31.823 0.089 0.000 1.040 312 V HN 1.482 nan 8.190 nan 0.000 0.428 313 V N 7.214 127.310 119.914 0.303 0.000 2.709 313 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 313 V C -0.739 175.461 176.094 0.176 0.000 1.062 313 V CA -0.509 61.937 62.300 0.244 0.000 0.901 313 V CB 1.846 33.808 31.823 0.233 0.000 1.003 313 V HN 1.012 nan 8.190 nan 0.000 0.425 314 M N 6.255 125.938 119.600 0.137 0.000 2.395 314 M HA 0.885 5.365 4.480 -0.000 0.000 0.307 314 M C -1.005 175.345 176.300 0.082 0.000 1.091 314 M CA -0.390 54.978 55.300 0.113 0.000 0.919 314 M CB 1.853 34.522 32.600 0.114 0.000 1.662 314 M HN 0.913 nan 8.290 nan 0.000 0.440 315 A N 2.904 125.769 122.820 0.074 0.000 2.475 315 A HA 0.966 5.286 4.320 -0.000 0.000 0.301 315 A C -0.885 176.727 177.584 0.045 0.000 1.059 315 A CA -0.477 51.593 52.037 0.054 0.000 0.710 315 A CB 1.906 20.943 19.000 0.062 0.000 1.288 315 A HN 0.959 nan 8.150 nan 0.000 0.408 316 G N 0.794 109.610 108.800 0.027 0.000 2.659 316 G HA2 0.574 4.534 3.960 -0.000 0.000 0.296 316 G HA3 0.574 4.534 3.960 -0.000 0.000 0.296 316 G C -0.978 173.933 174.900 0.018 0.000 1.369 316 G CA -0.271 44.840 45.100 0.019 0.000 0.937 316 G HN 0.901 nan 8.290 nan 0.000 0.485 317 D N -0.287 120.124 120.400 0.018 0.000 2.414 317 D HA 0.189 4.828 4.640 -0.000 0.000 0.251 317 D C 0.132 176.432 176.300 -0.000 0.000 1.252 317 D CA -0.484 53.524 54.000 0.014 0.000 0.999 317 D CB 1.331 42.137 40.800 0.010 0.000 1.093 317 D HN 0.255 nan 8.370 nan 0.000 0.515 318 R N -0.578 119.917 120.500 -0.008 0.000 2.476 318 R HA 0.136 4.476 4.340 -0.000 0.000 0.276 318 R C 0.719 177.010 176.300 -0.015 0.000 0.941 318 R CA -0.450 55.642 56.100 -0.013 0.000 1.088 318 R CB -0.088 30.201 30.300 -0.019 0.000 1.216 318 R HN 0.480 nan 8.270 nan 0.000 0.533 319 R N 1.162 121.652 120.500 -0.016 0.000 2.539 319 R HA 0.214 4.554 4.340 -0.000 0.000 0.275 319 R C -0.544 175.751 176.300 -0.009 0.000 1.077 319 R CA 0.190 56.280 56.100 -0.017 0.000 1.097 319 R CB 0.833 31.120 30.300 -0.023 0.000 1.018 319 R HN -0.057 nan 8.270 nan 0.000 0.483 320 S N 1.660 117.355 115.700 -0.008 0.000 2.538 320 S HA 0.522 4.992 4.470 -0.000 0.000 0.288 320 S C -1.300 173.296 174.600 -0.006 0.000 1.108 320 S CA -0.546 57.652 58.200 -0.004 0.000 0.971 320 S CB 1.560 64.761 63.200 0.001 0.000 1.041 320 S HN 0.739 nan 8.310 nan 0.000 0.483 321 T N 1.816 116.368 114.554 -0.004 0.000 2.900 321 T HA 0.636 4.986 4.350 -0.000 0.000 0.295 321 T C -1.067 173.631 174.700 -0.003 0.000 1.044 321 T CA -0.790 61.307 62.100 -0.005 0.000 0.995 321 T CB 1.720 70.585 68.868 -0.006 0.000 1.072 321 T HN 0.476 nan 8.240 nan 0.000 0.473 322 Q N 1.018 120.817 119.800 -0.003 0.000 2.401 322 Q HA 0.566 4.906 4.340 -0.000 0.000 0.260 322 Q C 0.875 176.873 176.000 -0.002 0.000 1.034 322 Q CA 0.934 56.736 55.803 -0.002 0.000 0.737 322 Q CB 0.649 29.386 28.738 -0.002 0.000 1.227 322 Q HN 1.340 nan 8.270 nan 0.000 0.488 323 G N 3.185 111.984 108.800 -0.001 0.000 2.622 323 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.307 323 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.307 323 G C 0.770 175.668 174.900 -0.003 0.000 1.226 323 G CA 0.419 45.518 45.100 -0.001 0.000 0.997 323 G HN 0.613 nan 8.290 nan 0.000 0.551 324 N N 0.658 119.356 118.700 -0.004 0.000 2.354 324 N HA 0.077 4.817 4.740 -0.000 0.000 0.179 324 N C 1.412 176.916 175.510 -0.010 0.000 1.021 324 N CA 0.666 53.711 53.050 -0.007 0.000 0.887 324 N CB -0.160 38.322 38.487 -0.008 0.000 0.974 324 N HN 0.568 nan 8.380 nan 0.000 0.437 325 M N 1.102 120.697 119.600 -0.008 0.000 2.239 325 M HA 0.117 4.596 4.480 -0.000 0.000 0.348 325 M C 0.136 176.430 176.300 -0.010 0.000 1.239 325 M CA 0.360 55.654 55.300 -0.009 0.000 1.114 325 M CB 0.943 33.539 32.600 -0.007 0.000 1.641 325 M HN -0.153 nan 8.290 nan 0.000 0.453 326 I N 2.610 123.172 120.570 -0.013 0.000 2.301 326 I HA 0.045 4.215 4.170 -0.000 0.000 0.292 326 I C 0.875 176.985 176.117 -0.012 0.000 1.046 326 I CA -0.045 61.246 61.300 -0.015 0.000 1.282 326 I CB 0.901 38.888 38.000 -0.020 0.000 1.409 326 I HN 0.810 nan 8.210 nan 0.000 0.484 327 S N 3.348 119.042 115.700 -0.008 0.000 2.556 327 S HA 0.353 4.823 4.470 -0.000 0.000 0.216 327 S C 0.622 175.219 174.600 -0.004 0.000 0.970 327 S CA -0.287 57.910 58.200 -0.005 0.000 0.912 327 S CB 0.572 63.770 63.200 -0.002 0.000 0.790 327 S HN 0.725 nan 8.310 nan 0.000 0.504 328 G N 0.230 109.026 108.800 -0.007 0.000 2.732 328 G HA2 0.582 4.542 3.960 -0.000 0.000 0.296 328 G HA3 0.582 4.542 3.960 -0.000 0.000 0.296 328 G C -0.408 174.484 174.900 -0.013 0.000 1.448 328 G CA -0.935 44.161 45.100 -0.006 0.000 0.911 328 G HN 0.085 nan 8.290 nan 0.000 0.528 329 R N -0.269 120.221 120.500 -0.016 0.000 2.521 329 R HA 0.167 4.507 4.340 -0.000 0.000 0.289 329 R C 0.090 176.374 176.300 -0.026 0.000 0.936 329 R CA 0.305 56.388 56.100 -0.028 0.000 1.089 329 R CB 0.945 31.223 30.300 -0.038 0.000 1.348 329 R HN 0.551 nan 8.270 nan 0.000 0.536 330 D N -0.112 120.282 120.400 -0.011 0.000 2.696 330 D HA 0.053 4.693 4.640 -0.000 0.000 0.269 330 D C -0.243 176.064 176.300 0.011 0.000 1.319 330 D CA -0.274 53.724 54.000 -0.002 0.000 0.826 330 D CB 0.193 40.996 40.800 0.005 0.000 1.086 330 D HN -0.238 nan 8.370 nan 0.000 0.481 331 V N 1.210 121.129 119.914 0.008 0.000 2.470 331 V HA 0.179 4.299 4.120 -0.000 0.000 0.276 331 V C 0.892 176.989 176.094 0.004 0.000 1.040 331 V CA -0.342 61.971 62.300 0.021 0.000 1.008 331 V CB 0.486 32.321 31.823 0.020 0.000 0.990 331 V HN 0.084 nan 8.190 nan 0.000 0.477 332 R N 4.309 124.817 120.500 0.014 0.000 2.234 332 R HA 0.327 4.667 4.340 -0.000 0.000 0.324 332 R C 0.358 176.577 176.300 -0.135 0.000 1.054 332 R CA -0.289 55.744 56.100 -0.112 0.000 0.912 332 R CB 1.078 31.285 30.300 -0.155 0.000 1.030 332 R HN 0.640 nan 8.270 nan 0.000 0.455 333 K N 0.971 121.263 120.400 -0.179 0.000 2.380 333 K HA 0.160 4.480 4.320 -0.000 0.000 0.198 333 K C -0.182 176.346 176.600 -0.120 0.000 1.070 333 K CA 0.145 56.390 56.287 -0.071 0.000 1.040 333 K CB 1.258 33.745 32.500 -0.022 0.000 0.903 333 K HN 0.200 nan 8.250 nan 0.000 0.549 334 V N 2.061 121.791 119.914 -0.307 0.000 2.384 334 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 334 V C -1.198 174.664 176.094 -0.386 0.000 1.020 334 V CA -0.768 61.416 62.300 -0.194 0.000 0.850 334 V CB 0.568 32.337 31.823 -0.090 0.000 0.987 334 V HN 0.049 nan 8.190 nan 0.000 0.436 335 Y N 3.554 123.901 120.300 0.080 0.000 2.442 335 Y HA 0.570 5.120 4.550 -0.000 0.000 0.344 335 Y C 0.224 176.182 175.900 0.097 0.000 0.976 335 Y CA -0.924 57.225 58.100 0.082 0.000 1.040 335 Y CB 1.863 40.375 38.460 0.087 0.000 1.228 335 Y HN 0.461 nan 8.280 nan 0.000 0.451 336 I N 2.798 123.509 120.570 0.235 0.000 2.517 336 I HA 0.014 4.183 4.170 -0.000 0.000 0.285 336 I C 0.945 177.165 176.117 0.171 0.000 1.106 336 I CA 0.417 61.816 61.300 0.164 0.000 1.402 336 I CB 0.937 39.000 38.000 0.104 0.000 1.399 336 I HN 0.858 nan 8.210 nan 0.000 0.535 337 T N 0.323 114.980 114.554 0.172 0.000 3.037 337 T HA 0.130 4.480 4.350 -0.000 0.000 0.251 337 T C 0.103 174.826 174.700 0.039 0.000 1.079 337 T CA -0.003 62.179 62.100 0.137 0.000 1.067 337 T CB -0.001 69.022 68.868 0.258 0.000 0.948 337 T HN 0.749 nan 8.240 nan 0.000 0.496 338 D N -0.691 119.743 120.400 0.056 0.000 2.792 338 D HA 0.132 4.772 4.640 -0.000 0.000 0.335 338 D C -0.509 175.814 176.300 0.038 0.000 1.353 338 D CA -0.582 53.438 54.000 0.034 0.000 0.839 338 D CB 0.151 40.960 40.800 0.015 0.000 1.396 338 D HN -0.230 nan 8.370 nan 0.000 0.479 339 D N -1.091 119.323 120.400 0.024 0.000 2.221 339 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 339 D C 0.266 176.379 176.300 -0.312 0.000 0.982 339 D CA 1.501 55.429 54.000 -0.119 0.000 0.857 339 D CB 0.001 40.748 40.800 -0.087 0.000 0.934 339 D HN 0.376 nan 8.370 nan 0.000 0.475 340 Y N -0.867 119.476 120.300 0.072 0.000 2.719 340 Y HA 0.177 4.727 4.550 -0.000 0.000 0.251 340 Y C 0.326 176.319 175.900 0.155 0.000 1.159 340 Y CA -0.396 57.767 58.100 0.104 0.000 1.166 340 Y CB 0.744 39.272 38.460 0.114 0.000 1.219 340 Y HN -0.201 nan 8.280 nan 0.000 0.551 341 T N -1.830 112.868 114.554 0.240 0.000 2.864 341 T HA 0.923 5.272 4.350 -0.000 0.000 0.299 341 T C -0.858 173.975 174.700 0.221 0.000 1.166 341 T CA -0.955 61.307 62.100 0.270 0.000 1.007 341 T CB 2.241 71.300 68.868 0.318 0.000 1.219 341 T HN 0.079 nan 8.240 nan 0.000 0.506 342 A N 1.382 124.347 122.820 0.243 0.000 2.517 342 A HA 0.820 5.140 4.320 -0.000 0.000 0.297 342 A C -0.165 177.555 177.584 0.226 0.000 1.050 342 A CA -0.698 51.468 52.037 0.215 0.000 0.694 342 A CB 1.390 20.489 19.000 0.164 0.000 1.277 342 A HN 1.523 nan 8.150 nan 0.000 0.400 343 T N -0.429 114.264 114.554 0.232 0.000 2.856 343 T HA 0.781 5.131 4.350 -0.000 0.000 0.283 343 T C 0.103 174.896 174.700 0.155 0.000 1.008 343 T CA -0.110 62.101 62.100 0.185 0.000 0.997 343 T CB 1.772 70.740 68.868 0.166 0.000 0.992 343 T HN 1.640 nan 8.240 nan 0.000 0.454 344 G N 2.112 110.973 108.800 0.101 0.000 2.544 344 G HA2 0.614 4.574 3.960 -0.000 0.000 0.313 344 G HA3 0.614 4.574 3.960 -0.000 0.000 0.313 344 G C -1.198 173.710 174.900 0.013 0.000 1.316 344 G CA -0.791 44.346 45.100 0.062 0.000 0.944 344 G HN 0.692 nan 8.290 nan 0.000 0.489 345 I N 1.707 122.266 120.570 -0.019 0.000 2.389 345 I HA 0.458 4.628 4.170 -0.000 0.000 0.288 345 I C 0.685 176.751 176.117 -0.084 0.000 0.999 345 I CA -1.070 60.158 61.300 -0.119 0.000 1.129 345 I CB 2.097 39.943 38.000 -0.257 0.000 1.288 345 I HN 0.556 nan 8.210 nan 0.000 0.444 346 A N 5.397 128.168 122.820 -0.082 0.000 3.126 346 A HA 0.729 5.049 4.320 -0.000 0.000 0.268 346 A C 0.550 178.085 177.584 -0.082 0.000 1.605 346 A CA -0.119 51.885 52.037 -0.055 0.000 1.305 346 A CB -1.002 17.982 19.000 -0.026 0.000 1.160 346 A HN 0.792 nan 8.150 nan 0.000 0.609 347 G N -0.059 108.681 108.800 -0.100 0.000 2.537 347 G HA2 0.531 4.491 3.960 -0.000 0.000 0.308 347 G HA3 0.531 4.491 3.960 -0.000 0.000 0.308 347 G C 0.068 174.933 174.900 -0.058 0.000 1.237 347 G CA -0.116 44.917 45.100 -0.112 0.000 0.968 347 G HN 0.651 nan 8.290 nan 0.000 0.481 348 T N -0.390 114.138 114.554 -0.044 0.000 2.778 348 T HA 0.421 4.771 4.350 -0.000 0.000 0.282 348 T C 1.358 176.050 174.700 -0.013 0.000 0.983 348 T CA 0.842 62.931 62.100 -0.019 0.000 1.193 348 T CB 0.238 69.101 68.868 -0.009 0.000 0.938 348 T HN 2.429 nan 8.240 nan 0.000 0.523 349 A N 3.976 126.793 122.820 -0.005 0.000 5.391 349 A HA -0.128 4.192 4.320 -0.000 0.000 0.315 349 A C 1.850 179.444 177.584 0.016 0.000 1.874 349 A CA 1.435 53.476 52.037 0.006 0.000 0.714 349 A CB -1.933 17.073 19.000 0.010 0.000 1.335 349 A HN 2.277 nan 8.150 nan 0.000 0.382 350 A N -0.631 122.205 122.820 0.027 0.000 2.278 350 A HA 0.413 4.733 4.320 -0.000 0.000 0.212 350 A C 1.910 179.523 177.584 0.047 0.000 1.213 350 A CA 1.652 53.718 52.037 0.048 0.000 0.840 350 A CB -1.108 17.922 19.000 0.049 0.000 0.866 350 A HN 2.243 nan 8.150 nan 0.000 0.489 351 V N -2.397 117.533 119.914 0.027 0.000 2.660 351 V HA -0.250 3.870 4.120 -0.000 0.000 0.257 351 V C 2.329 178.459 176.094 0.060 0.000 1.088 351 V CA 1.927 64.251 62.300 0.041 0.000 1.106 351 V CB -1.639 30.196 31.823 0.020 0.000 0.686 351 V HN 0.477 nan 8.190 nan 0.000 0.481 352 A N 0.150 122.993 122.820 0.039 0.000 1.940 352 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 352 A C 2.484 180.132 177.584 0.108 0.000 1.176 352 A CA 2.203 54.284 52.037 0.073 0.000 0.631 352 A CB -0.870 18.206 19.000 0.126 0.000 0.814 352 A HN 0.661 nan 8.150 nan 0.000 0.446 353 V N -0.147 119.795 119.914 0.045 0.000 2.548 353 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 353 V C 2.308 178.335 176.094 -0.111 0.000 1.055 353 V CA 2.307 64.496 62.300 -0.184 0.000 1.065 353 V CB -0.516 31.226 31.823 -0.136 0.000 0.681 353 V HN 0.556 nan 8.190 nan 0.000 0.462 354 E N -0.446 119.758 120.200 0.006 0.000 2.072 354 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 354 E C 1.934 178.584 176.600 0.084 0.000 0.985 354 E CA 1.512 57.931 56.400 0.031 0.000 0.801 354 E CB -0.398 29.334 29.700 0.053 0.000 0.750 354 E HN 0.690 nan 8.360 nan 0.000 0.452 355 F N 1.456 121.377 119.950 -0.047 0.000 2.039 355 F HA -0.131 4.396 4.527 0.000 0.000 0.294 355 F C 2.422 178.215 175.800 -0.012 0.000 1.130 355 F CA 1.563 59.542 58.000 -0.035 0.000 1.189 355 F CB -0.423 38.554 39.000 -0.037 0.000 0.983 355 F HN -0.003 nan 8.300 nan 0.000 0.471 356 A N 0.016 123.014 122.820 0.297 0.000 1.986 356 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 356 A C 2.266 179.901 177.584 0.085 0.000 1.171 356 A CA 2.023 54.182 52.037 0.204 0.000 0.640 356 A CB -0.896 18.187 19.000 0.137 0.000 0.811 356 A HN 0.469 nan 8.150 nan 0.000 0.451 357 R N -1.169 119.321 120.500 -0.016 0.000 2.075 357 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 357 R C 2.044 178.329 176.300 -0.025 0.000 1.126 357 R CA 1.508 57.579 56.100 -0.047 0.000 0.963 357 R CB -0.330 29.923 30.300 -0.079 0.000 0.858 357 R HN 0.457 nan 8.270 nan 0.000 0.435 358 L N -0.126 121.079 121.223 -0.030 0.000 2.093 358 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 358 L C 1.917 178.775 176.870 -0.020 0.000 1.085 358 L CA 1.673 56.476 54.840 -0.061 0.000 0.755 358 L CB -0.749 41.234 42.059 -0.126 0.000 0.904 358 L HN 0.200 nan 8.230 nan 0.000 0.435 359 Y N 0.181 120.395 120.300 -0.142 0.000 2.242 359 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 359 Y C 2.344 178.216 175.900 -0.047 0.000 1.137 359 Y CA 1.347 59.379 58.100 -0.114 0.000 1.181 359 Y CB -0.574 37.828 38.460 -0.096 0.000 0.989 359 Y HN 0.234 nan 8.280 nan 0.000 0.527 360 A N -0.851 121.944 122.820 -0.042 0.000 1.930 360 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 360 A C 2.346 179.874 177.584 -0.094 0.000 1.175 360 A CA 1.809 53.785 52.037 -0.102 0.000 0.627 360 A CB -1.214 17.777 19.000 -0.015 0.000 0.815 360 A HN 0.307 nan 8.150 nan 0.000 0.443 361 V N -0.059 119.817 119.914 -0.064 0.000 2.358 361 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 361 V C 2.493 178.567 176.094 -0.033 0.000 1.047 361 V CA 2.067 64.337 62.300 -0.049 0.000 1.035 361 V CB -0.612 31.170 31.823 -0.068 0.000 0.658 361 V HN 0.589 nan 8.190 nan 0.000 0.452 362 E N -0.327 119.834 120.200 -0.065 0.000 2.051 362 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 362 E C 2.197 178.783 176.600 -0.023 0.000 0.991 362 E CA 1.165 57.548 56.400 -0.028 0.000 0.799 362 E CB -0.094 29.575 29.700 -0.052 0.000 0.748 362 E HN 0.317 nan 8.360 nan 0.000 0.449 363 L N 1.125 122.239 121.223 -0.182 0.000 2.046 363 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 363 L C 2.300 179.162 176.870 -0.013 0.000 1.077 363 L CA 1.678 56.412 54.840 -0.177 0.000 0.747 363 L CB -0.709 41.141 42.059 -0.349 0.000 0.896 363 L HN 0.125 nan 8.230 nan 0.000 0.432 364 E N -1.768 118.431 120.200 -0.003 0.000 2.106 364 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 364 E C 2.208 178.865 176.600 0.096 0.000 0.984 364 E CA 0.900 57.326 56.400 0.043 0.000 0.806 364 E CB -0.003 29.712 29.700 0.026 0.000 0.750 364 E HN 0.530 nan 8.360 nan 0.000 0.458 365 H N -0.933 118.141 119.070 0.007 0.000 2.353 365 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 365 H C 1.689 177.042 175.328 0.042 0.000 1.090 365 H CA 2.089 58.146 56.048 0.015 0.000 1.327 365 H CB -0.379 29.388 29.762 0.009 0.000 1.383 365 H HN 0.310 nan 8.280 nan 0.000 0.508 366 Y N 0.967 121.236 120.300 -0.051 0.000 2.181 366 Y HA -0.159 4.390 4.550 -0.000 0.000 0.288 366 Y C 2.636 178.482 175.900 -0.090 0.000 1.146 366 Y CA 1.987 60.028 58.100 -0.099 0.000 1.164 366 Y CB -0.094 38.338 38.460 -0.047 0.000 0.982 366 Y HN 0.363 nan 8.280 nan 0.000 0.515 367 E N 0.077 120.345 120.200 0.114 0.000 2.077 367 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 367 E C 2.032 178.604 176.600 -0.048 0.000 0.989 367 E CA 1.469 57.904 56.400 0.058 0.000 0.800 367 E CB -0.007 29.742 29.700 0.081 0.000 0.746 367 E HN 0.481 nan 8.360 nan 0.000 0.452 368 K N 0.085 120.444 120.400 -0.068 0.000 2.057 368 K HA -0.081 4.238 4.320 -0.000 0.000 0.206 368 K C 2.284 178.794 176.600 -0.151 0.000 1.050 368 K CA 0.876 57.112 56.287 -0.086 0.000 0.935 368 K CB -0.045 32.423 32.500 -0.053 0.000 0.715 368 K HN 0.174 nan 8.250 nan 0.000 0.439 369 L N 0.953 122.024 121.223 -0.253 0.000 2.056 369 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 369 L C 1.955 178.655 176.870 -0.283 0.000 1.078 369 L CA 1.130 55.795 54.840 -0.291 0.000 0.749 369 L CB -0.150 41.665 42.059 -0.406 0.000 0.901 369 L HN 0.158 nan 8.230 nan 0.000 0.433 370 E N -0.685 119.289 120.200 -0.378 0.000 2.452 370 E HA 0.091 4.441 4.350 -0.000 0.000 0.197 370 E C 1.576 178.073 176.600 -0.172 0.000 1.022 370 E CA 0.778 56.973 56.400 -0.343 0.000 0.890 370 E CB 0.601 29.925 29.700 -0.626 0.000 0.918 370 E HN 0.446 nan 8.360 nan 0.000 0.496 371 G N 1.162 109.890 108.800 -0.121 0.000 2.179 371 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 371 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 371 G C 0.471 175.370 174.900 -0.002 0.000 0.977 371 G CA 0.664 45.734 45.100 -0.050 0.000 0.641 371 G HN 0.328 nan 8.290 nan 0.000 0.533 372 V N -3.668 116.257 119.914 0.018 0.000 3.049 372 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 372 V C -2.573 173.631 176.094 0.184 0.000 1.148 372 V CA -2.501 59.857 62.300 0.096 0.000 0.990 372 V CB 2.203 34.091 31.823 0.108 0.000 1.039 372 V HN 0.048 nan 8.190 nan 0.000 0.430 373 P HA 0.318 nan 4.420 nan 0.000 0.274 373 P C -0.525 176.886 177.300 0.186 0.000 1.237 373 P CA -0.287 62.923 63.100 0.183 0.000 0.793 373 P CB 0.749 32.521 31.700 0.119 0.000 0.977 374 L N 1.990 123.230 121.223 0.028 0.000 2.467 374 L HA 0.162 4.501 4.340 -0.000 0.000 0.270 374 L C 1.081 177.923 176.870 -0.047 0.000 1.205 374 L CA 0.611 55.322 54.840 -0.214 0.000 0.828 374 L CB -0.250 41.549 42.059 -0.434 0.000 1.101 374 L HN 0.503 nan 8.230 nan 0.000 0.479 375 T N -0.029 114.502 114.554 -0.039 0.000 2.813 375 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 375 T C 1.085 175.804 174.700 0.032 0.000 1.036 375 T CA -0.122 62.012 62.100 0.057 0.000 1.044 375 T CB 0.133 69.033 68.868 0.054 0.000 0.993 375 T HN 0.436 nan 8.240 nan 0.000 0.535 376 F N 1.529 121.457 119.950 -0.036 0.000 2.171 376 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 376 F C 2.544 178.293 175.800 -0.086 0.000 1.090 376 F CA 1.577 59.548 58.000 -0.048 0.000 1.293 376 F CB -0.978 37.994 39.000 -0.048 0.000 1.013 376 F HN 0.752 nan 8.300 nan 0.000 0.486 377 A N 0.126 122.888 122.820 -0.097 0.000 1.933 377 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 377 A C 2.506 179.905 177.584 -0.308 0.000 1.175 377 A CA 1.626 53.513 52.037 -0.250 0.000 0.628 377 A CB -1.768 17.165 19.000 -0.112 0.000 0.814 377 A HN 0.492 nan 8.150 nan 0.000 0.444 378 G N -0.334 108.338 108.800 -0.213 0.000 2.418 378 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 378 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 378 G C 1.674 176.426 174.900 -0.246 0.000 1.158 378 G CA 1.107 46.072 45.100 -0.225 0.000 0.771 378 G HN 0.570 nan 8.290 nan 0.000 0.545 379 K N -0.082 120.166 120.400 -0.253 0.000 2.063 379 K HA 0.024 4.344 4.320 -0.000 0.000 0.208 379 K C 2.421 178.918 176.600 -0.171 0.000 1.048 379 K CA 1.006 57.186 56.287 -0.177 0.000 0.928 379 K CB -0.246 32.151 32.500 -0.171 0.000 0.713 379 K HN 0.325 nan 8.250 nan 0.000 0.442 380 I N 1.183 121.490 120.570 -0.439 0.000 2.179 380 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 380 I C 2.212 178.139 176.117 -0.316 0.000 1.088 380 I CA 1.141 62.186 61.300 -0.424 0.000 1.357 380 I CB -0.362 37.173 38.000 -0.776 0.000 1.051 380 I HN 0.221 nan 8.210 nan 0.000 0.409 381 N N 0.905 119.390 118.700 -0.358 0.000 2.166 381 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 381 N C 1.953 177.404 175.510 -0.097 0.000 1.019 381 N CA 1.298 54.210 53.050 -0.231 0.000 0.856 381 N CB 0.028 38.404 38.487 -0.185 0.000 0.993 381 N HN 0.092 nan 8.380 nan 0.000 0.426 382 R N -0.133 120.323 120.500 -0.072 0.000 2.092 382 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 382 R C 1.841 178.134 176.300 -0.013 0.000 1.119 382 R CA 0.556 56.654 56.100 -0.004 0.000 0.970 382 R CB -0.952 29.373 30.300 0.043 0.000 0.864 382 R HN 0.306 nan 8.270 nan 0.000 0.440 383 L N 0.806 121.983 121.223 -0.077 0.000 2.109 383 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 383 L C 2.187 178.849 176.870 -0.347 0.000 1.086 383 L CA 1.659 56.253 54.840 -0.411 0.000 0.760 383 L CB -0.716 40.905 42.059 -0.730 0.000 0.910 383 L HN 0.100 nan 8.230 nan 0.000 0.437 384 A N -0.496 122.294 122.820 -0.051 0.000 1.930 384 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 384 A C 2.263 179.890 177.584 0.072 0.000 1.175 384 A CA 1.889 54.037 52.037 0.186 0.000 0.627 384 A CB -0.737 18.482 19.000 0.365 0.000 0.815 384 A HN 0.473 nan 8.150 nan 0.000 0.443 385 I N -1.110 119.467 120.570 0.011 0.000 2.252 385 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 385 I C 2.744 178.836 176.117 -0.041 0.000 1.102 385 I CA 1.291 62.593 61.300 0.002 0.000 1.385 385 I CB -0.233 37.765 38.000 -0.002 0.000 1.064 385 I HN 0.348 nan 8.210 nan 0.000 0.414 386 M N -0.071 119.461 119.600 -0.113 0.000 2.080 386 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 386 M C 2.353 178.570 176.300 -0.139 0.000 1.068 386 M CA 1.735 56.915 55.300 -0.200 0.000 1.109 386 M CB -0.137 32.231 32.600 -0.387 0.000 1.342 386 M HN 0.095 nan 8.290 nan 0.000 0.405 387 V N -0.429 119.439 119.914 -0.076 0.000 2.358 387 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 387 V C 2.232 178.366 176.094 0.066 0.000 1.047 387 V CA 1.764 64.099 62.300 0.059 0.000 1.035 387 V CB -0.805 31.039 31.823 0.036 0.000 0.658 387 V HN 0.461 nan 8.190 nan 0.000 0.452 388 R N 0.407 120.941 120.500 0.057 0.000 2.115 388 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 388 R C 2.138 178.460 176.300 0.037 0.000 1.111 388 R CA 1.337 57.474 56.100 0.062 0.000 0.976 388 R CB -0.530 29.813 30.300 0.071 0.000 0.870 388 R HN 0.557 nan 8.270 nan 0.000 0.445 389 G N -0.617 108.192 108.800 0.015 0.000 2.776 389 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.209 389 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.209 389 G C 0.741 175.648 174.900 0.012 0.000 1.145 389 G CA 0.070 45.172 45.100 0.003 0.000 0.791 389 G HN 0.333 nan 8.290 nan 0.000 0.530 390 N N 0.067 118.787 118.700 0.034 0.000 2.291 390 N HA 0.081 4.821 4.740 -0.000 0.000 0.244 390 N C 1.349 176.890 175.510 0.052 0.000 1.216 390 N CA -0.317 52.765 53.050 0.053 0.000 0.879 390 N CB 0.475 39.025 38.487 0.104 0.000 1.167 390 N HN 0.171 nan 8.380 nan 0.000 0.515 391 L N 1.291 122.540 121.223 0.043 0.000 2.156 391 L HA 0.176 4.516 4.340 -0.000 0.000 0.208 391 L C 2.255 179.143 176.870 0.029 0.000 1.095 391 L CA 1.489 56.353 54.840 0.039 0.000 0.770 391 L CB -0.458 41.623 42.059 0.037 0.000 0.914 391 L HN 0.127 nan 8.230 nan 0.000 0.439 392 A N -0.479 122.356 122.820 0.025 0.000 1.972 392 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 392 A C 2.344 179.940 177.584 0.020 0.000 1.169 392 A CA 1.576 53.625 52.037 0.020 0.000 0.635 392 A CB -0.921 18.089 19.000 0.016 0.000 0.810 392 A HN 0.523 nan 8.150 nan 0.000 0.446 393 A N -0.846 121.988 122.820 0.024 0.000 2.123 393 A HA 0.456 4.776 4.320 -0.000 0.000 0.214 393 A C 2.179 179.777 177.584 0.024 0.000 1.152 393 A CA 1.208 53.260 52.037 0.024 0.000 0.728 393 A CB -0.505 18.513 19.000 0.031 0.000 0.814 393 A HN 0.908 nan 8.150 nan 0.000 0.464 394 A N -0.881 121.955 122.820 0.026 0.000 2.167 394 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 394 A C 1.912 179.506 177.584 0.017 0.000 1.151 394 A CA 1.016 53.066 52.037 0.022 0.000 0.735 394 A CB -0.338 18.679 19.000 0.028 0.000 0.802 394 A HN 0.397 nan 8.150 nan 0.000 0.467 395 M N -0.426 119.184 119.600 0.016 0.000 2.349 395 M HA -0.051 4.429 4.480 -0.000 0.000 0.266 395 M C 1.881 178.187 176.300 0.010 0.000 1.076 395 M CA 0.918 56.225 55.300 0.012 0.000 1.126 395 M CB -1.044 31.564 32.600 0.012 0.000 1.392 395 M HN 0.448 nan 8.290 nan 0.000 0.440 396 Q N -0.425 119.382 119.800 0.011 0.000 2.123 396 Q HA 0.064 4.404 4.340 -0.000 0.000 0.199 396 Q C 1.644 177.648 176.000 0.008 0.000 0.966 396 Q CA 1.716 57.525 55.803 0.009 0.000 0.845 396 Q CB 0.028 28.772 28.738 0.010 0.000 0.907 396 Q HN 0.678 nan 8.270 nan 0.000 0.439 397 G N -0.397 108.408 108.800 0.008 0.000 3.254 397 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.219 397 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.219 397 G C -0.075 174.828 174.900 0.005 0.000 0.964 397 G CA -0.475 44.629 45.100 0.006 0.000 0.823 397 G HN 0.151 nan 8.290 nan 0.000 0.579 398 L N 2.295 123.523 121.223 0.009 0.000 2.650 398 L HA 0.473 4.813 4.340 -0.000 0.000 0.239 398 L C 0.703 177.577 176.870 0.007 0.000 1.412 398 L CA -0.077 54.769 54.840 0.009 0.000 1.219 398 L CB -0.028 42.042 42.059 0.018 0.000 1.534 398 L HN 0.327 nan 8.230 nan 0.000 0.430 399 L N 1.570 122.791 121.223 -0.003 0.000 2.367 399 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 399 L C 0.372 177.216 176.870 -0.043 0.000 1.129 399 L CA 0.187 55.021 54.840 -0.010 0.000 0.839 399 L CB 0.762 42.816 42.059 -0.008 0.000 1.133 399 L HN 0.352 nan 8.230 nan 0.000 0.453 400 A N 6.987 129.767 122.820 -0.068 0.000 2.605 400 A HA 0.524 4.844 4.320 -0.000 0.000 0.293 400 A C -1.150 176.307 177.584 -0.210 0.000 1.216 400 A CA -0.474 51.448 52.037 -0.192 0.000 0.742 400 A CB 0.278 19.096 19.000 -0.303 0.000 1.170 400 A HN 0.629 nan 8.150 nan 0.000 0.443 401 L N 4.886 126.018 121.223 -0.151 0.000 2.262 401 L HA 0.431 4.771 4.340 -0.000 0.000 0.288 401 L C -2.127 174.682 176.870 -0.102 0.000 1.035 401 L CA -1.723 53.074 54.840 -0.071 0.000 0.820 401 L CB 1.820 43.882 42.059 0.004 0.000 1.204 401 L HN 0.489 nan 8.230 nan 0.000 0.424 402 P HA 0.329 nan 4.420 nan 0.000 0.282 402 P C -1.244 176.138 177.300 0.136 0.000 1.259 402 P CA -0.692 62.352 63.100 -0.095 0.000 0.826 402 P CB 2.516 34.078 31.700 -0.230 0.000 1.064 403 L N 2.508 123.806 121.223 0.124 0.000 2.381 403 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 403 L C -1.322 175.668 176.870 0.200 0.000 0.988 403 L CA -0.910 54.048 54.840 0.198 0.000 0.824 403 L CB 1.477 43.615 42.059 0.133 0.000 1.263 403 L HN 0.201 nan 8.230 nan 0.000 0.410 404 L N 5.087 126.476 121.223 0.276 0.000 2.322 404 L HA 0.944 5.284 4.340 -0.000 0.000 0.281 404 L C -0.738 176.300 176.870 0.279 0.000 1.014 404 L CA -0.059 54.944 54.840 0.272 0.000 0.815 404 L CB 1.550 43.800 42.059 0.318 0.000 1.247 404 L HN 0.775 nan 8.230 nan 0.000 0.421 405 A N 3.293 126.271 122.820 0.263 0.000 2.355 405 A HA 0.968 5.288 4.320 -0.000 0.000 0.317 405 A C -0.269 177.484 177.584 0.282 0.000 1.094 405 A CA 0.142 52.322 52.037 0.239 0.000 0.764 405 A CB 1.340 20.452 19.000 0.187 0.000 1.230 405 A HN 1.015 nan 8.150 nan 0.000 0.448 406 G N -0.651 108.288 108.800 0.231 0.000 2.649 406 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 406 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 406 G C -2.174 172.761 174.900 0.059 0.000 1.426 406 G CA -0.402 44.831 45.100 0.222 0.000 0.794 406 G HN 0.941 nan 8.290 nan 0.000 0.483 407 Y N 0.912 121.201 120.300 -0.018 0.000 2.329 407 Y HA 0.483 5.033 4.550 -0.000 0.000 0.328 407 Y C -0.901 174.877 175.900 -0.203 0.000 0.992 407 Y CA -0.901 57.148 58.100 -0.086 0.000 1.151 407 Y CB 2.055 40.576 38.460 0.101 0.000 1.150 407 Y HN 0.459 nan 8.280 nan 0.000 0.450 408 D N 5.753 125.791 120.400 -0.604 0.000 2.374 408 D HA 0.028 4.668 4.640 -0.000 0.000 0.240 408 D C 0.867 176.874 176.300 -0.488 0.000 1.229 408 D CA 0.243 53.954 54.000 -0.481 0.000 0.895 408 D CB 0.756 41.282 40.800 -0.457 0.000 1.046 408 D HN 0.755 nan 8.370 nan 0.000 0.498 409 I N 4.100 124.387 120.570 -0.471 0.000 2.567 409 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 409 I C 1.200 177.153 176.117 -0.272 0.000 1.184 409 I CA 1.253 62.296 61.300 -0.428 0.000 1.451 409 I CB -0.108 37.466 38.000 -0.710 0.000 1.089 409 I HN 0.421 nan 8.210 nan 0.000 0.441 410 H N 0.259 119.242 119.070 -0.145 0.000 2.517 410 H HA 0.501 5.057 4.556 -0.000 0.000 0.282 410 H C 0.699 175.965 175.328 -0.103 0.000 1.023 410 H CA 0.225 56.216 56.048 -0.094 0.000 1.169 410 H CB -0.659 29.066 29.762 -0.061 0.000 1.454 410 H HN 0.287 nan 8.280 nan 0.000 0.556 411 A N 0.285 123.063 122.820 -0.069 0.000 2.322 411 A HA 0.326 4.646 4.320 -0.000 0.000 0.269 411 A C 1.315 178.859 177.584 -0.067 0.000 1.094 411 A CA -0.205 51.772 52.037 -0.100 0.000 0.807 411 A CB 0.727 19.598 19.000 -0.215 0.000 1.047 411 A HN 0.274 nan 8.150 nan 0.000 0.487 412 S N 0.377 116.047 115.700 -0.050 0.000 2.348 412 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 412 S C 0.717 175.297 174.600 -0.034 0.000 1.033 412 S CA 1.597 59.779 58.200 -0.031 0.000 1.010 412 S CB -0.230 62.955 63.200 -0.025 0.000 0.891 412 S HN 0.853 nan 8.310 nan 0.000 0.442 413 D N 1.574 121.943 120.400 -0.051 0.000 2.396 413 D HA 0.308 4.948 4.640 -0.000 0.000 0.225 413 D C -2.102 174.158 176.300 -0.067 0.000 1.121 413 D CA -2.539 51.435 54.000 -0.045 0.000 0.853 413 D CB 1.306 42.083 40.800 -0.038 0.000 1.043 413 D HN -0.061 nan 8.370 nan 0.000 0.500 414 P HA -0.117 nan 4.420 nan 0.000 0.221 414 P C 1.218 178.543 177.300 0.043 0.000 1.145 414 P CA 0.781 63.895 63.100 0.024 0.000 0.795 414 P CB 0.363 32.118 31.700 0.091 0.000 0.775 415 Q N -0.662 119.146 119.800 0.013 0.000 2.123 415 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 415 Q C 1.475 177.460 176.000 -0.025 0.000 0.966 415 Q CA 1.664 57.475 55.803 0.014 0.000 0.845 415 Q CB -0.437 28.311 28.738 0.016 0.000 0.907 415 Q HN 0.345 nan 8.270 nan 0.000 0.439 416 S N -1.364 114.298 115.700 -0.063 0.000 2.588 416 S HA 0.483 4.953 4.470 -0.000 0.000 0.245 416 S C 1.094 175.583 174.600 -0.184 0.000 1.021 416 S CA 0.106 58.252 58.200 -0.089 0.000 1.006 416 S CB 0.782 63.949 63.200 -0.055 0.000 0.830 416 S HN 0.226 nan 8.310 nan 0.000 0.468 417 A N 1.100 123.737 122.820 -0.304 0.000 2.208 417 A HA 0.537 4.857 4.320 -0.000 0.000 0.209 417 A C 1.320 178.514 177.584 -0.650 0.000 1.161 417 A CA 0.238 51.920 52.037 -0.593 0.000 0.782 417 A CB -0.782 17.614 19.000 -1.007 0.000 0.816 417 A HN 0.679 nan 8.150 nan 0.000 0.477 418 G N 0.037 108.630 108.800 -0.346 0.000 2.491 418 G HA2 0.464 4.424 3.960 -0.000 0.000 0.242 418 G HA3 0.464 4.424 3.960 -0.000 0.000 0.242 418 G C -0.147 174.624 174.900 -0.215 0.000 1.266 418 G CA -0.384 44.605 45.100 -0.186 0.000 0.844 418 G HN 0.245 nan 8.290 nan 0.000 0.571 419 R N 0.889 121.269 120.500 -0.200 0.000 2.673 419 R HA 0.473 4.813 4.340 -0.000 0.000 0.281 419 R C -1.105 175.212 176.300 0.029 0.000 0.991 419 R CA -0.726 55.261 56.100 -0.189 0.000 0.896 419 R CB 2.220 32.131 30.300 -0.649 0.000 1.201 419 R HN 0.482 nan 8.270 nan 0.000 0.457 420 I N 1.952 122.575 120.570 0.088 0.000 2.499 420 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 420 I C -0.635 175.574 176.117 0.153 0.000 1.048 420 I CA -0.994 60.388 61.300 0.135 0.000 1.062 420 I CB 2.438 40.486 38.000 0.080 0.000 1.238 420 I HN 0.090 nan 8.210 nan 0.000 0.426 421 V N 4.356 124.383 119.914 0.189 0.000 2.638 421 V HA 0.542 4.661 4.120 -0.000 0.000 0.306 421 V C -0.169 175.958 176.094 0.054 0.000 1.052 421 V CA -0.584 61.778 62.300 0.103 0.000 0.885 421 V CB 1.992 33.879 31.823 0.105 0.000 0.999 421 V HN 0.835 nan 8.190 nan 0.000 0.424 422 S N 3.543 119.191 115.700 -0.087 0.000 2.578 422 S HA 0.890 5.360 4.470 -0.000 0.000 0.301 422 S C -1.082 173.347 174.600 -0.286 0.000 1.091 422 S CA -0.612 57.571 58.200 -0.030 0.000 1.032 422 S CB 1.711 64.916 63.200 0.009 0.000 1.064 422 S HN 0.353 nan 8.310 nan 0.000 0.508 423 F N 0.897 120.890 119.950 0.071 0.000 2.546 423 F HA 0.502 5.029 4.527 -0.000 0.000 0.320 423 F C 0.081 175.905 175.800 0.040 0.000 1.076 423 F CA -0.751 57.296 58.000 0.078 0.000 0.928 423 F CB 1.831 40.878 39.000 0.078 0.000 1.189 423 F HN 0.752 nan 8.300 nan 0.000 0.465 424 D N 0.924 121.430 120.400 0.178 0.000 2.440 424 D HA 0.520 5.160 4.640 -0.000 0.000 0.258 424 D C 0.933 177.302 176.300 0.114 0.000 1.092 424 D CA -0.534 53.526 54.000 0.101 0.000 1.016 424 D CB 0.741 41.562 40.800 0.033 0.000 1.141 424 D HN 0.533 nan 8.370 nan 0.000 0.552 425 A N 0.331 123.192 122.820 0.068 0.000 1.915 425 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 425 A C 2.145 179.770 177.584 0.069 0.000 1.198 425 A CA 3.006 55.078 52.037 0.059 0.000 0.647 425 A CB -1.577 17.444 19.000 0.034 0.000 0.825 425 A HN 0.780 nan 8.150 nan 0.000 0.456 426 A N -2.359 120.500 122.820 0.064 0.000 2.121 426 A HA 0.344 4.664 4.320 -0.000 0.000 0.218 426 A C 1.957 179.601 177.584 0.099 0.000 1.154 426 A CA 1.545 53.620 52.037 0.064 0.000 0.679 426 A CB -0.886 18.138 19.000 0.039 0.000 0.795 426 A HN 2.119 nan 8.150 nan 0.000 0.458 427 G N -2.518 106.373 108.800 0.151 0.000 2.138 427 G HA2 0.062 4.022 3.960 -0.000 0.000 0.193 427 G HA3 0.062 4.022 3.960 -0.000 0.000 0.193 427 G C 0.505 175.594 174.900 0.315 0.000 0.998 427 G CA 0.059 45.299 45.100 0.234 0.000 0.668 427 G HN 1.344 nan 8.290 nan 0.000 0.516 428 G N 0.408 109.328 108.800 0.200 0.000 2.372 428 G HA2 0.549 4.509 3.960 -0.000 0.000 0.283 428 G HA3 0.549 4.509 3.960 -0.000 0.000 0.283 428 G C 0.545 175.464 174.900 0.030 0.000 1.177 428 G CA -0.101 45.046 45.100 0.079 0.000 0.842 428 G HN 0.865 nan 8.290 nan 0.000 0.503 429 W N 1.568 122.743 121.300 -0.209 0.000 2.576 429 W HA 0.716 5.376 4.660 -0.000 0.000 0.360 429 W C -1.007 175.311 176.519 -0.334 0.000 1.109 429 W CA -1.616 55.403 57.345 -0.543 0.000 1.237 429 W CB 1.266 30.337 29.460 -0.650 0.000 1.369 429 W HN 0.444 nan 8.180 nan 0.000 0.609 430 N N 0.960 119.580 118.700 -0.133 0.000 2.455 430 N HA 0.364 5.104 4.740 -0.000 0.000 0.285 430 N C -1.724 173.804 175.510 0.031 0.000 1.080 430 N CA -0.496 52.487 53.050 -0.112 0.000 0.932 430 N CB 1.827 40.216 38.487 -0.163 0.000 1.610 430 N HN 0.433 nan 8.380 nan 0.000 0.493 431 I N 1.720 122.361 120.570 0.118 0.000 2.474 431 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 431 I C 0.261 176.394 176.117 0.026 0.000 1.048 431 I CA -0.449 60.929 61.300 0.129 0.000 1.383 431 I CB 0.903 39.023 38.000 0.199 0.000 1.412 431 I HN 0.344 nan 8.210 nan 0.000 0.531 432 E N 5.648 125.852 120.200 0.007 0.000 2.167 432 E HA 0.155 4.505 4.350 -0.000 0.000 0.284 432 E C -0.074 176.488 176.600 -0.063 0.000 1.016 432 E CA -0.041 56.326 56.400 -0.055 0.000 0.817 432 E CB 1.505 31.158 29.700 -0.079 0.000 1.080 432 E HN 0.513 nan 8.360 nan 0.000 0.397 433 E N 1.536 121.687 120.200 -0.082 0.000 2.460 433 E HA -0.000 4.350 4.350 -0.000 0.000 0.200 433 E C 0.842 177.380 176.600 -0.104 0.000 1.011 433 E CA 0.127 56.486 56.400 -0.069 0.000 0.912 433 E CB 0.463 30.132 29.700 -0.051 0.000 0.953 433 E HN 0.406 nan 8.360 nan 0.000 0.494 434 E N -0.355 119.732 120.200 -0.188 0.000 2.427 434 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 434 E C 1.128 177.480 176.600 -0.414 0.000 1.028 434 E CA 0.686 56.911 56.400 -0.292 0.000 0.864 434 E CB 0.469 29.934 29.700 -0.392 0.000 0.813 434 E HN 0.376 nan 8.360 nan 0.000 0.514 435 G N 0.824 109.422 108.800 -0.337 0.000 2.259 435 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 435 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 435 G C -0.038 174.651 174.900 -0.352 0.000 1.001 435 G CA 0.276 45.180 45.100 -0.326 0.000 0.627 435 G HN 0.298 nan 8.290 nan 0.000 0.501 436 Y N -1.205 118.893 120.300 -0.338 0.000 2.638 436 Y HA 0.889 5.439 4.550 -0.000 0.000 0.335 436 Y C -0.676 175.158 175.900 -0.110 0.000 1.155 436 Y CA -1.260 56.713 58.100 -0.212 0.000 1.046 436 Y CB 1.163 39.453 38.460 -0.284 0.000 1.303 436 Y HN 0.475 nan 8.280 nan 0.000 0.460 437 Q N 1.334 121.230 119.800 0.161 0.000 2.578 437 Q HA 0.859 5.199 4.340 -0.000 0.000 0.284 437 Q C -2.129 173.951 176.000 0.134 0.000 0.960 437 Q CA -0.144 55.724 55.803 0.108 0.000 0.809 437 Q CB 2.461 31.216 28.738 0.028 0.000 1.462 437 Q HN 1.409 nan 8.270 nan 0.000 0.392 438 A N 0.841 123.721 122.820 0.100 0.000 2.574 438 A HA 0.840 5.160 4.320 -0.000 0.000 0.297 438 A C -1.371 176.246 177.584 0.056 0.000 1.062 438 A CA -0.015 52.071 52.037 0.081 0.000 0.686 438 A CB 1.287 20.336 19.000 0.081 0.000 1.285 438 A HN 1.249 nan 8.150 nan 0.000 0.403 439 V N -1.084 118.860 119.914 0.050 0.000 2.962 439 V HA 1.044 5.164 4.120 -0.000 0.000 0.313 439 V C 0.332 176.441 176.094 0.026 0.000 1.099 439 V CA -0.037 62.284 62.300 0.035 0.000 0.971 439 V CB 0.898 32.745 31.823 0.040 0.000 1.028 439 V HN 2.883 nan 8.190 nan 0.000 0.430 440 G N 2.057 110.865 108.800 0.014 0.000 2.462 440 G HA2 0.130 4.089 3.960 -0.000 0.000 0.685 440 G HA3 0.130 4.089 3.960 -0.000 0.000 0.685 440 G C 0.498 175.408 174.900 0.016 0.000 1.295 440 G CA 0.326 45.434 45.100 0.013 0.000 0.941 440 G HN 2.224 nan 8.290 nan 0.000 0.554 441 S N -1.300 114.415 115.700 0.025 0.000 2.440 441 S HA 0.167 4.637 4.470 -0.000 0.000 0.238 441 S C 1.973 176.622 174.600 0.081 0.000 1.010 441 S CA 1.972 60.196 58.200 0.041 0.000 0.972 441 S CB 0.026 63.253 63.200 0.045 0.000 0.774 441 S HN 2.180 nan 8.310 nan 0.000 0.501 442 G N 0.896 109.757 108.800 0.102 0.000 3.575 442 G HA2 0.293 4.253 3.960 -0.000 0.000 0.273 442 G HA3 0.293 4.253 3.960 -0.000 0.000 0.273 442 G C 1.162 176.134 174.900 0.120 0.000 1.053 442 G CA 0.304 45.529 45.100 0.210 0.000 0.803 442 G HN 0.604 nan 8.290 nan 0.000 0.528 443 S N 0.639 116.352 115.700 0.022 0.000 2.383 443 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 443 S C 2.168 176.734 174.600 -0.057 0.000 1.030 443 S CA 0.787 58.986 58.200 -0.001 0.000 1.002 443 S CB -0.251 62.947 63.200 -0.004 0.000 0.829 443 S HN 0.085 nan 8.310 nan 0.000 0.467 444 L N 0.597 121.697 121.223 -0.206 0.000 2.083 444 L HA 0.138 4.478 4.340 -0.000 0.000 0.209 444 L C 2.320 179.029 176.870 -0.268 0.000 1.083 444 L CA 1.297 55.957 54.840 -0.299 0.000 0.752 444 L CB -1.593 40.166 42.059 -0.501 0.000 0.899 444 L HN 0.271 nan 8.230 nan 0.000 0.433 445 F N -0.501 119.455 119.950 0.010 0.000 2.186 445 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 445 F C 2.455 178.256 175.800 0.001 0.000 1.090 445 F CA 0.890 58.892 58.000 0.003 0.000 1.307 445 F CB -1.309 37.688 39.000 -0.005 0.000 1.019 445 F HN 0.049 nan 8.300 nan 0.000 0.489 446 A N -0.059 122.857 122.820 0.160 0.000 1.930 446 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 446 A C 2.189 179.783 177.584 0.017 0.000 1.175 446 A CA 1.467 53.556 52.037 0.087 0.000 0.627 446 A CB -0.577 18.471 19.000 0.081 0.000 0.815 446 A HN 0.305 nan 8.150 nan 0.000 0.443 447 K N -0.271 120.146 120.400 0.027 0.000 2.155 447 K HA 0.013 4.332 4.320 -0.000 0.000 0.203 447 K C 2.106 178.702 176.600 -0.006 0.000 1.052 447 K CA 1.254 57.568 56.287 0.045 0.000 0.948 447 K CB -0.042 32.541 32.500 0.138 0.000 0.728 447 K HN 0.379 nan 8.250 nan 0.000 0.448 448 S N -0.105 115.604 115.700 0.016 0.000 2.461 448 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 448 S C 1.847 176.452 174.600 0.007 0.000 1.005 448 S CA 0.801 59.017 58.200 0.027 0.000 0.942 448 S CB 0.035 63.267 63.200 0.053 0.000 0.776 448 S HN 0.266 nan 8.310 nan 0.000 0.514 449 S N 1.431 117.129 115.700 -0.003 0.000 2.362 449 S HA 0.090 4.560 4.470 -0.000 0.000 0.221 449 S C 1.891 176.438 174.600 -0.088 0.000 1.032 449 S CA 0.716 58.912 58.200 -0.007 0.000 0.973 449 S CB -0.266 62.953 63.200 0.030 0.000 0.849 449 S HN 0.418 nan 8.310 nan 0.000 0.465 450 M N 1.101 120.564 119.600 -0.228 0.000 2.213 450 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 450 M C 2.282 178.283 176.300 -0.497 0.000 1.062 450 M CA 1.335 56.359 55.300 -0.460 0.000 1.105 450 M CB -0.325 31.745 32.600 -0.883 0.000 1.385 450 M HN 0.301 nan 8.290 nan 0.000 0.417 451 K N 0.431 120.618 120.400 -0.355 0.000 2.147 451 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 451 K C 1.755 178.382 176.600 0.046 0.000 1.049 451 K CA 1.096 57.366 56.287 -0.029 0.000 0.936 451 K CB 0.224 32.775 32.500 0.084 0.000 0.722 451 K HN 0.138 nan 8.250 nan 0.000 0.446 452 K N 0.114 120.519 120.400 0.009 0.000 2.284 452 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 452 K C 1.816 178.437 176.600 0.035 0.000 1.048 452 K CA 0.519 56.826 56.287 0.033 0.000 0.987 452 K CB 0.372 32.887 32.500 0.026 0.000 0.800 452 K HN 0.218 nan 8.250 nan 0.000 0.486 453 L N -0.708 120.527 121.223 0.021 0.000 2.590 453 L HA 0.076 4.416 4.340 -0.000 0.000 0.227 453 L C 1.979 178.893 176.870 0.072 0.000 1.099 453 L CA 0.019 54.877 54.840 0.030 0.000 0.872 453 L CB -0.219 41.846 42.059 0.010 0.000 1.088 453 L HN -0.025 nan 8.230 nan 0.000 0.479 454 Y N 1.766 122.044 120.300 -0.037 0.000 2.256 454 Y HA -0.314 4.236 4.550 -0.000 0.000 0.288 454 Y C 2.840 178.775 175.900 0.058 0.000 1.155 454 Y CA 1.378 59.494 58.100 0.027 0.000 1.203 454 Y CB -0.239 38.289 38.460 0.113 0.000 0.980 454 Y HN 0.289 nan 8.280 nan 0.000 0.530 455 S N -0.782 114.915 115.700 -0.004 0.000 2.469 455 S HA -0.222 4.247 4.470 -0.000 0.000 0.238 455 S C 1.534 176.076 174.600 -0.096 0.000 0.998 455 S CA 1.296 59.457 58.200 -0.065 0.000 0.957 455 S CB -0.492 62.714 63.200 0.010 0.000 0.764 455 S HN 0.677 nan 8.310 nan 0.000 0.514 456 Q N 0.639 120.391 119.800 -0.079 0.000 2.403 456 Q HA 0.213 4.553 4.340 -0.000 0.000 0.203 456 Q C -0.451 175.492 176.000 -0.094 0.000 0.932 456 Q CA 0.041 55.804 55.803 -0.067 0.000 0.945 456 Q CB 0.224 28.939 28.738 -0.037 0.000 1.045 456 Q HN 0.422 nan 8.270 nan 0.000 0.511 457 V N 1.819 121.630 119.914 -0.171 0.000 2.408 457 V HA 0.050 4.170 4.120 -0.000 0.000 0.267 457 V C 1.058 177.078 176.094 -0.123 0.000 1.047 457 V CA 0.582 62.787 62.300 -0.157 0.000 0.937 457 V CB 0.907 32.595 31.823 -0.225 0.000 0.999 457 V HN 0.348 nan 8.190 nan 0.000 0.472 458 T N -0.738 113.781 114.554 -0.059 0.000 2.980 458 T HA 0.204 4.553 4.350 -0.000 0.000 0.252 458 T C 0.239 174.951 174.700 0.021 0.000 0.962 458 T CA 0.264 62.350 62.100 -0.022 0.000 0.932 458 T CB 0.465 69.315 68.868 -0.029 0.000 1.188 458 T HN 0.677 nan 8.240 nan 0.000 0.500 459 D N -0.188 120.198 120.400 -0.022 0.000 2.895 459 D HA 0.359 4.999 4.640 -0.000 0.000 0.320 459 D C 1.378 177.436 176.300 -0.403 0.000 1.249 459 D CA -0.102 53.864 54.000 -0.057 0.000 0.997 459 D CB 0.753 41.519 40.800 -0.056 0.000 1.430 459 D HN 0.048 nan 8.370 nan 0.000 0.558 460 G N -0.433 107.996 108.800 -0.619 0.000 2.408 460 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 460 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 460 G C 1.015 175.602 174.900 -0.521 0.000 1.150 460 G CA 0.896 45.376 45.100 -1.033 0.000 0.776 460 G HN 0.476 nan 8.290 nan 0.000 0.542 461 D N 0.758 120.984 120.400 -0.291 0.000 2.084 461 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 461 D C 3.011 179.222 176.300 -0.148 0.000 0.985 461 D CA 1.596 55.489 54.000 -0.177 0.000 0.826 461 D CB -0.193 40.534 40.800 -0.122 0.000 0.978 461 D HN 0.406 nan 8.370 nan 0.000 0.456 462 S N -0.268 115.350 115.700 -0.137 0.000 2.442 462 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 462 S C 2.088 176.640 174.600 -0.079 0.000 1.007 462 S CA 1.213 59.357 58.200 -0.094 0.000 0.965 462 S CB -0.450 62.703 63.200 -0.078 0.000 0.773 462 S HN 0.231 nan 8.310 nan 0.000 0.504 463 G N 1.410 110.134 108.800 -0.126 0.000 2.408 463 G HA2 0.025 3.985 3.960 -0.000 0.000 0.215 463 G HA3 0.025 3.985 3.960 -0.000 0.000 0.215 463 G C 1.288 176.184 174.900 -0.007 0.000 1.156 463 G CA 0.642 45.718 45.100 -0.039 0.000 0.793 463 G HN 0.455 nan 8.290 nan 0.000 0.535 464 L N 0.505 121.686 121.223 -0.071 0.000 2.156 464 L HA 0.223 4.563 4.340 -0.000 0.000 0.208 464 L C 2.629 179.489 176.870 -0.016 0.000 1.095 464 L CA 1.470 56.291 54.840 -0.031 0.000 0.770 464 L CB -0.451 41.569 42.059 -0.064 0.000 0.914 464 L HN 0.163 nan 8.230 nan 0.000 0.439 465 R N -1.075 119.404 120.500 -0.034 0.000 2.073 465 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 465 R C 2.038 178.337 176.300 -0.003 0.000 1.134 465 R CA 1.839 57.922 56.100 -0.028 0.000 0.952 465 R CB -0.258 30.016 30.300 -0.044 0.000 0.850 465 R HN 0.323 nan 8.270 nan 0.000 0.433 466 V N 0.968 120.889 119.914 0.012 0.000 2.626 466 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 466 V C 2.379 178.503 176.094 0.049 0.000 1.067 466 V CA 1.691 64.011 62.300 0.034 0.000 1.081 466 V CB -0.437 31.421 31.823 0.059 0.000 0.686 466 V HN 0.482 nan 8.190 nan 0.000 0.468 467 A N -0.175 122.681 122.820 0.061 0.000 1.897 467 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 467 A C 2.361 179.986 177.584 0.069 0.000 1.181 467 A CA 1.764 53.844 52.037 0.072 0.000 0.620 467 A CB -0.528 18.522 19.000 0.082 0.000 0.821 467 A HN 0.326 nan 8.150 nan 0.000 0.443 468 V N -0.029 119.921 119.914 0.059 0.000 2.427 468 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 468 V C 2.456 178.613 176.094 0.105 0.000 1.051 468 V CA 2.237 64.583 62.300 0.077 0.000 1.048 468 V CB -0.656 31.198 31.823 0.052 0.000 0.666 468 V HN 0.731 nan 8.190 nan 0.000 0.456 469 E N -0.008 120.235 120.200 0.071 0.000 2.150 469 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 469 E C 2.239 178.918 176.600 0.131 0.000 0.985 469 E CA 1.098 57.550 56.400 0.088 0.000 0.814 469 E CB -0.161 29.554 29.700 0.026 0.000 0.752 469 E HN 0.589 nan 8.360 nan 0.000 0.466 470 A N 0.496 123.369 122.820 0.088 0.000 1.930 470 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 470 A C 1.987 179.630 177.584 0.098 0.000 1.175 470 A CA 0.800 52.881 52.037 0.074 0.000 0.627 470 A CB -0.346 18.674 19.000 0.034 0.000 0.815 470 A HN 0.267 nan 8.150 nan 0.000 0.443 471 L N -1.945 119.342 121.223 0.106 0.000 2.217 471 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 471 L C 2.190 179.120 176.870 0.100 0.000 1.107 471 L CA 1.458 56.356 54.840 0.097 0.000 0.783 471 L CB -1.073 41.043 42.059 0.096 0.000 0.919 471 L HN 0.592 nan 8.230 nan 0.000 0.442 472 Y N 0.204 120.520 120.300 0.028 0.000 2.200 472 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 472 Y C 2.301 178.202 175.900 0.003 0.000 1.137 472 Y CA 1.738 59.848 58.100 0.017 0.000 1.163 472 Y CB -0.008 38.463 38.460 0.020 0.000 0.988 472 Y HN 0.223 nan 8.280 nan 0.000 0.518 473 D N -0.147 120.326 120.400 0.122 0.000 2.219 473 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 473 D C 2.128 178.412 176.300 -0.026 0.000 0.970 473 D CA 1.167 55.193 54.000 0.043 0.000 0.851 473 D CB -0.191 40.671 40.800 0.105 0.000 0.943 473 D HN 0.498 nan 8.370 nan 0.000 0.488 474 A N 0.987 123.821 122.820 0.024 0.000 1.897 474 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 474 A C 2.289 179.839 177.584 -0.057 0.000 1.181 474 A CA 1.623 53.702 52.037 0.069 0.000 0.620 474 A CB -0.423 18.642 19.000 0.109 0.000 0.821 474 A HN 0.209 nan 8.150 nan 0.000 0.443 475 A N -0.423 122.326 122.820 -0.119 0.000 2.014 475 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 475 A C 1.786 179.213 177.584 -0.262 0.000 1.163 475 A CA 1.869 53.800 52.037 -0.176 0.000 0.652 475 A CB -0.481 18.404 19.000 -0.192 0.000 0.808 475 A HN 0.452 nan 8.150 nan 0.000 0.449 476 D N -0.160 120.040 120.400 -0.334 0.000 2.178 476 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 476 D C 0.846 176.953 176.300 -0.321 0.000 0.974 476 D CA 1.232 55.033 54.000 -0.333 0.000 0.841 476 D CB -0.007 40.609 40.800 -0.307 0.000 0.953 476 D HN 0.401 nan 8.370 nan 0.000 0.478 477 D N -0.831 119.299 120.400 -0.449 0.000 2.407 477 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 477 D C -0.404 175.518 176.300 -0.630 0.000 1.083 477 D CA 0.056 53.624 54.000 -0.719 0.000 0.844 477 D CB 0.721 40.674 40.800 -1.412 0.000 0.967 477 D HN 0.178 nan 8.370 nan 0.000 0.506 478 D N -0.040 120.164 120.400 -0.327 0.000 2.549 478 D HA 0.067 4.707 4.640 -0.000 0.000 0.251 478 D C 1.196 177.454 176.300 -0.071 0.000 1.153 478 D CA -0.460 53.486 54.000 -0.090 0.000 0.861 478 D CB 1.553 42.417 40.800 0.108 0.000 1.207 478 D HN -0.198 nan 8.370 nan 0.000 0.543 479 S N 2.535 118.202 115.700 -0.055 0.000 2.442 479 S HA -0.132 4.337 4.470 -0.000 0.000 0.236 479 S C 1.810 176.391 174.600 -0.031 0.000 1.007 479 S CA 0.722 58.892 58.200 -0.050 0.000 0.965 479 S CB -0.155 63.021 63.200 -0.039 0.000 0.773 479 S HN 0.461 nan 8.310 nan 0.000 0.504 480 A N 0.750 123.565 122.820 -0.009 0.000 2.238 480 A HA 0.317 4.637 4.320 -0.000 0.000 0.208 480 A C 0.927 178.509 177.584 -0.004 0.000 1.177 480 A CA 0.347 52.383 52.037 -0.002 0.000 0.804 480 A CB -0.279 18.728 19.000 0.012 0.000 0.823 480 A HN 0.448 nan 8.150 nan 0.000 0.482 481 T N 0.329 114.877 114.554 -0.011 0.000 2.797 481 T HA 0.529 4.879 4.350 -0.000 0.000 0.279 481 T C 0.256 174.931 174.700 -0.042 0.000 0.991 481 T CA -0.024 62.068 62.100 -0.013 0.000 0.979 481 T CB 1.576 70.447 68.868 0.006 0.000 0.943 481 T HN 0.303 nan 8.240 nan 0.000 0.444 482 G N 1.562 110.339 108.800 -0.038 0.000 2.325 482 G HA2 0.552 4.512 3.960 -0.000 0.000 0.298 482 G HA3 0.552 4.512 3.960 -0.000 0.000 0.298 482 G C 0.446 175.309 174.900 -0.061 0.000 1.134 482 G CA -0.594 44.472 45.100 -0.055 0.000 0.876 482 G HN 0.864 nan 8.290 nan 0.000 0.452 483 G N 1.839 110.583 108.800 -0.092 0.000 2.588 483 G HA2 0.618 4.578 3.960 -0.000 0.000 0.281 483 G HA3 0.618 4.578 3.960 -0.000 0.000 0.281 483 G C -2.160 172.712 174.900 -0.047 0.000 1.236 483 G CA -1.042 44.005 45.100 -0.089 0.000 0.969 483 G HN 0.571 nan 8.290 nan 0.000 0.504 484 P HA 0.137 nan 4.420 nan 0.000 0.271 484 P C -1.078 176.103 177.300 -0.198 0.000 1.226 484 P CA -0.146 62.916 63.100 -0.063 0.000 0.765 484 P CB 1.306 33.145 31.700 0.233 0.000 0.835 485 D N 3.654 123.814 120.400 -0.401 0.000 2.441 485 D HA 0.083 4.722 4.640 -0.000 0.000 0.221 485 D C 0.927 176.985 176.300 -0.403 0.000 1.156 485 D CA -0.392 53.421 54.000 -0.312 0.000 0.896 485 D CB 0.369 41.019 40.800 -0.251 0.000 1.028 485 D HN 0.008 nan 8.370 nan 0.000 0.509 486 L N 3.809 124.916 121.223 -0.193 0.000 2.291 486 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 486 L C 2.311 179.163 176.870 -0.030 0.000 1.120 486 L CA 0.688 55.497 54.840 -0.052 0.000 0.799 486 L CB -0.340 41.758 42.059 0.065 0.000 0.925 486 L HN 0.327 nan 8.230 nan 0.000 0.446 487 V N -0.672 119.208 119.914 -0.056 0.000 2.283 487 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 487 V C 2.409 178.480 176.094 -0.038 0.000 1.039 487 V CA 1.605 63.885 62.300 -0.033 0.000 1.016 487 V CB -0.437 31.366 31.823 -0.033 0.000 0.650 487 V HN 0.386 nan 8.190 nan 0.000 0.449 488 R N -0.186 120.269 120.500 -0.075 0.000 2.276 488 R HA 0.230 4.570 4.340 -0.000 0.000 0.196 488 R C 1.516 177.778 176.300 -0.063 0.000 0.961 488 R CA 0.657 56.719 56.100 -0.063 0.000 1.024 488 R CB 0.181 30.437 30.300 -0.074 0.000 0.940 488 R HN 0.605 nan 8.270 nan 0.000 0.480 489 G N 1.882 110.616 108.800 -0.111 0.000 2.198 489 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 489 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 489 G C 0.006 174.823 174.900 -0.139 0.000 1.042 489 G CA -0.085 44.999 45.100 -0.025 0.000 0.791 489 G HN 0.231 nan 8.290 nan 0.000 0.502 490 I N -0.190 120.121 120.570 -0.432 0.000 2.336 490 I HA 0.687 4.857 4.170 -0.000 0.000 0.292 490 I C 0.092 175.823 176.117 -0.643 0.000 0.991 490 I CA -0.856 60.254 61.300 -0.317 0.000 1.227 490 I CB 0.942 38.834 38.000 -0.179 0.000 1.366 490 I HN -0.021 nan 8.210 nan 0.000 0.466 491 F N 5.521 125.476 119.950 0.008 0.000 2.620 491 F HA 0.568 5.095 4.527 0.000 0.000 0.320 491 F C -2.297 173.507 175.800 0.008 0.000 1.069 491 F CA -2.455 55.553 58.000 0.014 0.000 0.953 491 F CB 1.057 40.065 39.000 0.013 0.000 1.322 491 F HN 0.189 nan 8.300 nan 0.000 0.479 492 P HA 0.140 nan 4.420 nan 0.000 0.269 492 P C -0.598 176.758 177.300 0.093 0.000 1.215 492 P CA -0.188 62.979 63.100 0.111 0.000 0.780 492 P CB 0.475 32.241 31.700 0.111 0.000 0.898 493 T N -0.637 113.940 114.554 0.038 0.000 2.922 493 T HA 0.777 5.127 4.350 -0.000 0.000 0.285 493 T C -0.420 174.285 174.700 0.008 0.000 1.005 493 T CA -0.707 61.399 62.100 0.010 0.000 1.061 493 T CB 1.231 70.071 68.868 -0.046 0.000 1.007 493 T HN 0.438 nan 8.240 nan 0.000 0.502 494 A N 1.325 124.150 122.820 0.007 0.000 2.572 494 A HA 0.748 5.068 4.320 -0.000 0.000 0.295 494 A C -1.192 176.404 177.584 0.020 0.000 1.072 494 A CA -0.829 51.220 52.037 0.020 0.000 0.691 494 A CB 1.848 20.866 19.000 0.031 0.000 1.291 494 A HN 0.903 nan 8.150 nan 0.000 0.404 495 V N 1.698 121.637 119.914 0.041 0.000 2.709 495 V HA 0.579 4.699 4.120 -0.000 0.000 0.308 495 V C -0.771 175.371 176.094 0.081 0.000 1.062 495 V CA -0.354 61.977 62.300 0.051 0.000 0.901 495 V CB 1.796 33.655 31.823 0.060 0.000 1.003 495 V HN 0.829 nan 8.190 nan 0.000 0.425 496 I N 5.362 125.979 120.570 0.077 0.000 2.465 496 I HA 0.632 4.802 4.170 -0.000 0.000 0.291 496 I C -1.205 174.974 176.117 0.103 0.000 1.014 496 I CA -0.587 60.789 61.300 0.126 0.000 1.093 496 I CB 1.367 39.431 38.000 0.106 0.000 1.267 496 I HN 0.569 nan 8.210 nan 0.000 0.431 497 I N 7.188 127.839 120.570 0.135 0.000 2.447 497 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 497 I C -1.142 174.965 176.117 -0.016 0.000 1.023 497 I CA -0.502 60.835 61.300 0.060 0.000 1.083 497 I CB 1.585 39.659 38.000 0.123 0.000 1.245 497 I HN 0.543 nan 8.210 nan 0.000 0.434 498 D N 4.823 125.106 120.400 -0.195 0.000 2.837 498 D HA 0.439 5.079 4.640 -0.000 0.000 0.294 498 D C 0.843 176.636 176.300 -0.844 0.000 1.158 498 D CA -0.592 53.086 54.000 -0.537 0.000 1.073 498 D CB 0.842 41.528 40.800 -0.191 0.000 1.419 498 D HN 0.353 nan 8.370 nan 0.000 0.584 499 A N -0.632 121.687 122.820 -0.837 0.000 2.131 499 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 499 A C 1.175 178.759 177.584 0.000 0.000 1.158 499 A CA 1.524 53.343 52.037 -0.364 0.000 0.665 499 A CB -0.697 18.234 19.000 -0.116 0.000 0.795 499 A HN 0.511 nan 8.150 nan 0.000 0.460 500 D N -0.896 119.448 120.400 -0.092 0.000 2.339 500 D HA 0.349 4.989 4.640 -0.000 0.000 0.217 500 D C 1.049 177.231 176.300 -0.197 0.000 1.050 500 D CA 1.222 55.179 54.000 -0.071 0.000 0.856 500 D CB 0.311 41.074 40.800 -0.061 0.000 0.922 500 D HN 0.589 nan 8.370 nan 0.000 0.518 501 G N 0.542 109.115 108.800 -0.378 0.000 2.525 501 G HA2 0.115 4.075 3.960 -0.000 0.000 0.685 501 G HA3 0.115 4.075 3.960 -0.000 0.000 0.685 501 G C -0.726 173.974 174.900 -0.334 0.000 1.290 501 G CA -0.503 44.196 45.100 -0.669 0.000 0.915 501 G HN 0.305 nan 8.290 nan 0.000 0.548 502 A N -0.964 121.684 122.820 -0.285 0.000 2.328 502 A HA 0.802 5.122 4.320 -0.000 0.000 0.284 502 A C 0.254 177.797 177.584 -0.069 0.000 1.160 502 A CA 0.277 52.252 52.037 -0.104 0.000 0.818 502 A CB 1.378 20.352 19.000 -0.043 0.000 1.087 502 A HN 2.274 nan 8.150 nan 0.000 0.504 503 V N 3.298 123.196 119.914 -0.027 0.000 2.760 503 V HA 0.320 4.440 4.120 -0.000 0.000 0.309 503 V C -1.126 174.971 176.094 0.005 0.000 1.077 503 V CA -0.915 61.375 62.300 -0.017 0.000 0.910 503 V CB 2.025 33.832 31.823 -0.028 0.000 1.008 503 V HN 0.942 nan 8.190 nan 0.000 0.424 504 D N 4.355 124.759 120.400 0.006 0.000 2.401 504 D HA 0.182 4.822 4.640 -0.000 0.000 0.254 504 D C -0.003 176.298 176.300 0.002 0.000 1.192 504 D CA 0.338 54.343 54.000 0.009 0.000 0.885 504 D CB 1.777 42.584 40.800 0.012 0.000 1.147 504 D HN 0.365 nan 8.370 nan 0.000 0.478 505 V N 5.998 125.914 119.914 0.002 0.000 2.572 505 V HA 0.090 4.210 4.120 -0.000 0.000 0.291 505 V C -1.552 174.535 176.094 -0.012 0.000 1.039 505 V CA -1.111 61.185 62.300 -0.007 0.000 1.055 505 V CB 0.688 32.507 31.823 -0.007 0.000 0.969 505 V HN 0.447 nan 8.190 nan 0.000 0.482 506 P HA 0.093 nan 4.420 nan 0.000 0.271 506 P C 0.712 177.992 177.300 -0.034 0.000 1.216 506 P CA -0.128 62.959 63.100 -0.022 0.000 0.771 506 P CB 1.011 32.695 31.700 -0.026 0.000 0.864 507 E N 2.359 122.549 120.200 -0.016 0.000 2.114 507 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 507 E C 1.756 178.285 176.600 -0.119 0.000 1.008 507 E CA 2.268 58.658 56.400 -0.015 0.000 0.810 507 E CB -0.132 29.598 29.700 0.050 0.000 0.739 507 E HN 0.566 nan 8.360 nan 0.000 0.456 508 S N 0.207 115.844 115.700 -0.105 0.000 2.383 508 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 508 S C 1.997 176.486 174.600 -0.185 0.000 1.030 508 S CA 1.343 59.453 58.200 -0.150 0.000 1.002 508 S CB -0.358 62.790 63.200 -0.088 0.000 0.829 508 S HN 0.228 nan 8.310 nan 0.000 0.467 509 R N 1.200 121.618 120.500 -0.137 0.000 2.115 509 R HA 0.256 4.596 4.340 -0.000 0.000 0.226 509 R C 2.056 178.262 176.300 -0.156 0.000 1.100 509 R CA 1.221 57.245 56.100 -0.126 0.000 0.980 509 R CB -0.615 29.634 30.300 -0.086 0.000 0.875 509 R HN 0.553 nan 8.270 nan 0.000 0.445 510 I N 0.363 120.830 120.570 -0.172 0.000 2.353 510 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 510 I C 2.266 178.174 176.117 -0.348 0.000 1.119 510 I CA 1.047 62.249 61.300 -0.164 0.000 1.417 510 I CB -0.280 37.681 38.000 -0.064 0.000 1.078 510 I HN 0.295 nan 8.210 nan 0.000 0.421 511 A N 0.781 123.191 122.820 -0.684 0.000 1.933 511 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 511 A C 2.226 179.503 177.584 -0.512 0.000 1.175 511 A CA 2.093 53.419 52.037 -1.185 0.000 0.628 511 A CB -0.546 17.703 19.000 -1.250 0.000 0.814 511 A HN 0.497 nan 8.150 nan 0.000 0.444 512 E N 0.135 120.149 120.200 -0.311 0.000 2.106 512 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 512 E C 1.754 178.272 176.600 -0.136 0.000 0.984 512 E CA 1.184 57.477 56.400 -0.177 0.000 0.806 512 E CB -0.386 29.233 29.700 -0.135 0.000 0.750 512 E HN 0.577 nan 8.360 nan 0.000 0.458 513 L N 0.113 121.253 121.223 -0.137 0.000 2.109 513 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 513 L C 2.609 179.430 176.870 -0.082 0.000 1.086 513 L CA 0.897 55.679 54.840 -0.096 0.000 0.760 513 L CB -0.536 41.477 42.059 -0.077 0.000 0.910 513 L HN 0.283 nan 8.230 nan 0.000 0.437 514 A N 0.254 123.037 122.820 -0.063 0.000 1.877 514 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 514 A C 2.384 179.960 177.584 -0.013 0.000 1.186 514 A CA 1.463 53.514 52.037 0.024 0.000 0.620 514 A CB -0.484 18.658 19.000 0.237 0.000 0.822 514 A HN 0.285 nan 8.150 nan 0.000 0.443 515 R N -0.652 119.841 120.500 -0.012 0.000 2.120 515 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 515 R C 2.363 178.630 176.300 -0.056 0.000 1.123 515 R CA 1.128 57.222 56.100 -0.010 0.000 0.975 515 R CB -0.393 29.903 30.300 -0.008 0.000 0.866 515 R HN 0.530 nan 8.270 nan 0.000 0.446 516 A N 0.717 123.491 122.820 -0.077 0.000 1.968 516 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 516 A C 2.037 179.552 177.584 -0.115 0.000 1.169 516 A CA 0.960 52.947 52.037 -0.083 0.000 0.638 516 A CB -0.230 18.724 19.000 -0.077 0.000 0.812 516 A HN 0.162 nan 8.150 nan 0.000 0.446 517 I N -0.547 119.923 120.570 -0.168 0.000 2.286 517 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 517 I C 2.216 178.134 176.117 -0.332 0.000 1.104 517 I CA 0.924 62.063 61.300 -0.269 0.000 1.397 517 I CB -0.174 37.596 38.000 -0.383 0.000 1.072 517 I HN 0.275 nan 8.210 nan 0.000 0.417 518 I N 0.555 120.946 120.570 -0.297 0.000 2.179 518 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 518 I C 2.407 178.467 176.117 -0.095 0.000 1.088 518 I CA 1.540 62.725 61.300 -0.191 0.000 1.357 518 I CB -0.336 37.630 38.000 -0.056 0.000 1.051 518 I HN 0.225 nan 8.210 nan 0.000 0.409 519 E N 0.049 120.204 120.200 -0.075 0.000 2.110 519 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 519 E C 2.225 178.795 176.600 -0.050 0.000 0.988 519 E CA 1.546 57.918 56.400 -0.047 0.000 0.804 519 E CB -0.131 29.545 29.700 -0.040 0.000 0.745 519 E HN 0.337 nan 8.360 nan 0.000 0.458 520 S N 0.295 115.952 115.700 -0.072 0.000 2.447 520 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 520 S C 1.650 176.220 174.600 -0.050 0.000 1.006 520 S CA 0.732 58.895 58.200 -0.062 0.000 0.957 520 S CB 0.038 63.193 63.200 -0.076 0.000 0.773 520 S HN 0.121 nan 8.310 nan 0.000 0.507 521 R N 0.606 121.071 120.500 -0.058 0.000 2.359 521 R HA 0.331 4.671 4.340 -0.000 0.000 0.231 521 R C -0.017 176.282 176.300 -0.001 0.000 0.913 521 R CA -0.070 56.015 56.100 -0.024 0.000 1.075 521 R CB 0.574 30.866 30.300 -0.014 0.000 1.087 521 R HN 0.264 nan 8.270 nan 0.000 0.515 522 S N 0.000 115.695 115.700 -0.008 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.201 58.200 0.001 0.000 1.107 522 S CB 0.000 63.202 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517