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 3hfa_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 0.000 174.737 174.700 0.061 0.000 1.109 301 T CA 0.000 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.897 68.868 0.048 0.000 0.612 302 T N 2.928 117.520 114.554 0.064 0.000 2.916 302 T HA 0.734 5.084 4.350 -0.000 0.000 0.298 302 T C -0.768 173.977 174.700 0.076 0.000 1.031 302 T CA -0.583 61.562 62.100 0.076 0.000 0.993 302 T CB 1.028 69.948 68.868 0.088 0.000 1.045 302 T HN 0.492 nan 8.240 nan 0.000 0.454 303 I N 2.995 123.616 120.570 0.084 0.000 2.466 303 I HA 0.606 4.776 4.170 -0.000 0.000 0.289 303 I C -0.310 175.867 176.117 0.099 0.000 1.026 303 I CA -1.247 60.107 61.300 0.090 0.000 1.078 303 I CB 1.990 40.048 38.000 0.097 0.000 1.249 303 I HN 0.446 nan 8.210 nan 0.000 0.429 304 V N 2.821 122.796 119.914 0.102 0.000 2.864 304 V HA 1.032 5.152 4.120 -0.000 0.000 0.314 304 V C -0.473 175.696 176.094 0.124 0.000 1.073 304 V CA -0.470 61.896 62.300 0.111 0.000 0.956 304 V CB 1.751 33.633 31.823 0.098 0.000 1.023 304 V HN 0.838 nan 8.190 nan 0.000 0.435 305 A N 4.224 127.128 122.820 0.140 0.000 2.520 305 A HA 0.963 5.283 4.320 -0.000 0.000 0.298 305 A C -1.158 176.531 177.584 0.175 0.000 1.051 305 A CA -0.559 51.570 52.037 0.154 0.000 0.690 305 A CB 1.697 20.786 19.000 0.148 0.000 1.281 305 A HN 2.226 nan 8.150 nan 0.000 0.402 306 L N -1.247 120.097 121.223 0.203 0.000 2.465 306 L HA 0.745 5.085 4.340 -0.000 0.000 0.257 306 L C -0.756 176.286 176.870 0.286 0.000 0.988 306 L CA -0.855 54.132 54.840 0.245 0.000 0.827 306 L CB 1.474 43.717 42.059 0.307 0.000 1.397 306 L HN 0.512 nan 8.230 nan 0.000 0.410 307 K N 1.623 122.189 120.400 0.278 0.000 2.205 307 K HA 0.590 4.909 4.320 -0.000 0.000 0.279 307 K C -1.319 175.490 176.600 0.348 0.000 1.027 307 K CA -0.421 55.995 56.287 0.216 0.000 0.932 307 K CB 1.072 33.648 32.500 0.126 0.000 1.032 307 K HN 0.733 nan 8.250 nan 0.000 0.466 308 Y N -0.392 120.011 120.300 0.173 0.000 2.633 308 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 308 Y C -2.879 173.074 175.900 0.089 0.000 1.045 308 Y CA -3.737 54.429 58.100 0.111 0.000 1.098 308 Y CB 0.321 38.830 38.460 0.080 0.000 1.296 308 Y HN 0.377 nan 8.280 nan 0.000 0.494 309 P HA 0.202 nan 4.420 nan 0.000 0.260 309 P C 0.623 177.935 177.300 0.020 0.000 1.207 309 P CA 2.021 65.164 63.100 0.072 0.000 0.780 309 P CB 0.463 32.234 31.700 0.118 0.000 0.789 310 G N 2.180 110.931 108.800 -0.082 0.000 2.195 310 G HA2 0.011 3.971 3.960 -0.000 0.000 0.224 310 G HA3 0.011 3.971 3.960 -0.000 0.000 0.224 310 G C 0.328 175.162 174.900 -0.110 0.000 0.990 310 G CA -0.270 44.823 45.100 -0.011 0.000 0.639 310 G HN 0.927 nan 8.290 nan 0.000 0.514 311 G N -2.101 106.327 108.800 -0.621 0.000 2.494 311 G HA2 0.685 4.645 3.960 -0.000 0.000 0.308 311 G HA3 0.685 4.645 3.960 -0.000 0.000 0.308 311 G C -1.528 172.997 174.900 -0.625 0.000 1.263 311 G CA 0.428 45.205 45.100 -0.538 0.000 0.840 311 G HN 1.550 nan 8.290 nan 0.000 0.479 312 V N -1.057 118.768 119.914 -0.149 0.000 3.049 312 V HA 0.824 4.944 4.120 -0.000 0.000 0.309 312 V C -1.238 175.049 176.094 0.322 0.000 1.148 312 V CA -0.660 61.704 62.300 0.106 0.000 0.990 312 V CB 1.892 33.775 31.823 0.101 0.000 1.039 312 V HN 1.423 nan 8.190 nan 0.000 0.430 313 V N 7.223 127.335 119.914 0.330 0.000 2.735 313 V HA 0.762 4.882 4.120 -0.000 0.000 0.310 313 V C -0.679 175.526 176.094 0.185 0.000 1.061 313 V CA -0.537 61.914 62.300 0.252 0.000 0.913 313 V CB 1.830 33.783 31.823 0.217 0.000 1.005 313 V HN 1.043 nan 8.190 nan 0.000 0.428 314 M N 6.361 126.050 119.600 0.149 0.000 2.327 314 M HA 0.884 5.364 4.480 -0.000 0.000 0.298 314 M C -1.032 175.329 176.300 0.102 0.000 1.065 314 M CA -0.357 55.021 55.300 0.130 0.000 0.916 314 M CB 1.825 34.506 32.600 0.136 0.000 1.630 314 M HN 0.909 nan 8.290 nan 0.000 0.442 315 A N 2.968 125.845 122.820 0.095 0.000 2.475 315 A HA 0.972 5.292 4.320 -0.000 0.000 0.301 315 A C -0.822 176.807 177.584 0.075 0.000 1.059 315 A CA -0.489 51.595 52.037 0.078 0.000 0.710 315 A CB 1.881 20.928 19.000 0.078 0.000 1.288 315 A HN 0.970 nan 8.150 nan 0.000 0.408 316 G N 0.850 109.686 108.800 0.060 0.000 2.612 316 G HA2 0.572 4.532 3.960 -0.000 0.000 0.298 316 G HA3 0.572 4.532 3.960 -0.000 0.000 0.298 316 G C -0.962 173.966 174.900 0.047 0.000 1.336 316 G CA -0.318 44.815 45.100 0.054 0.000 0.953 316 G HN 0.884 nan 8.290 nan 0.000 0.482 317 D N -0.275 120.152 120.400 0.045 0.000 2.414 317 D HA 0.213 4.853 4.640 -0.000 0.000 0.251 317 D C 0.089 176.400 176.300 0.018 0.000 1.252 317 D CA -0.504 53.517 54.000 0.034 0.000 0.999 317 D CB 1.236 42.053 40.800 0.028 0.000 1.093 317 D HN 0.286 nan 8.370 nan 0.000 0.515 318 R N -0.477 120.027 120.500 0.006 0.000 2.596 318 R HA 0.168 4.508 4.340 -0.000 0.000 0.369 318 R C 0.462 176.756 176.300 -0.009 0.000 1.042 318 R CA -0.465 55.632 56.100 -0.004 0.000 1.120 318 R CB 0.133 30.426 30.300 -0.011 0.000 1.353 318 R HN 0.459 nan 8.270 nan 0.000 0.564 319 R N 1.695 122.191 120.500 -0.006 0.000 2.457 319 R HA 0.308 4.648 4.340 -0.000 0.000 0.284 319 R C -0.525 175.775 176.300 0.000 0.000 1.024 319 R CA -0.025 56.070 56.100 -0.009 0.000 1.025 319 R CB 0.973 31.265 30.300 -0.014 0.000 1.063 319 R HN 0.085 nan 8.270 nan 0.000 0.493 320 S N 1.268 116.967 115.700 -0.002 0.000 2.536 320 S HA 0.558 5.028 4.470 -0.000 0.000 0.287 320 S C -0.814 173.786 174.600 -0.001 0.000 1.101 320 S CA -0.748 57.453 58.200 0.003 0.000 0.950 320 S CB 1.985 65.188 63.200 0.005 0.000 1.056 320 S HN 0.713 nan 8.310 nan 0.000 0.481 321 T N -0.756 113.798 114.554 0.001 0.000 2.907 321 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 321 T C -0.947 173.753 174.700 0.000 0.000 1.043 321 T CA -0.711 61.389 62.100 -0.001 0.000 1.003 321 T CB 1.747 70.616 68.868 0.000 0.000 1.084 321 T HN 0.750 nan 8.240 nan 0.000 0.483 322 Q N 1.271 121.070 119.800 -0.002 0.000 2.508 322 Q HA 0.488 4.828 4.340 -0.000 0.000 0.247 322 Q C 0.896 176.895 176.000 -0.001 0.000 1.047 322 Q CA 0.248 56.050 55.803 -0.002 0.000 0.783 322 Q CB 0.012 28.748 28.738 -0.003 0.000 1.172 322 Q HN 1.297 nan 8.270 nan 0.000 0.515 323 G N 3.765 112.565 108.800 0.001 0.000 2.565 323 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.295 323 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.295 323 G C 0.581 175.481 174.900 0.000 0.000 1.165 323 G CA 0.395 45.495 45.100 0.001 0.000 0.977 323 G HN 0.626 nan 8.290 nan 0.000 0.546 324 N N 0.817 119.516 118.700 -0.002 0.000 2.415 324 N HA 0.153 4.893 4.740 -0.000 0.000 0.176 324 N C 1.276 176.782 175.510 -0.007 0.000 1.042 324 N CA 0.555 53.603 53.050 -0.004 0.000 0.902 324 N CB -0.096 38.388 38.487 -0.004 0.000 0.986 324 N HN 0.574 nan 8.380 nan 0.000 0.447 325 M N 0.983 120.579 119.600 -0.006 0.000 2.228 325 M HA 0.185 4.665 4.480 -0.000 0.000 0.351 325 M C 0.111 176.406 176.300 -0.009 0.000 1.233 325 M CA 0.053 55.348 55.300 -0.008 0.000 1.129 325 M CB 1.191 33.787 32.600 -0.007 0.000 1.604 325 M HN -0.163 nan 8.290 nan 0.000 0.457 326 I N 2.489 123.051 120.570 -0.012 0.000 2.436 326 I HA -0.013 4.156 4.170 -0.000 0.000 0.289 326 I C 1.020 177.130 176.117 -0.012 0.000 1.083 326 I CA 0.157 61.449 61.300 -0.014 0.000 1.372 326 I CB 0.819 38.807 38.000 -0.019 0.000 1.408 326 I HN 0.850 nan 8.210 nan 0.000 0.516 327 S N 3.473 119.167 115.700 -0.009 0.000 2.523 327 S HA 0.391 4.861 4.470 -0.000 0.000 0.217 327 S C 0.520 175.115 174.600 -0.007 0.000 0.996 327 S CA -0.100 58.096 58.200 -0.007 0.000 0.921 327 S CB 0.683 63.880 63.200 -0.005 0.000 0.829 327 S HN 0.734 nan 8.310 nan 0.000 0.495 328 G N 0.356 109.151 108.800 -0.009 0.000 2.732 328 G HA2 0.558 4.518 3.960 -0.000 0.000 0.296 328 G HA3 0.558 4.518 3.960 -0.000 0.000 0.296 328 G C -0.440 174.451 174.900 -0.015 0.000 1.448 328 G CA -0.961 44.133 45.100 -0.009 0.000 0.911 328 G HN 0.098 nan 8.290 nan 0.000 0.528 329 R N -0.287 120.202 120.500 -0.019 0.000 2.531 329 R HA 0.192 4.532 4.340 -0.000 0.000 0.316 329 R C -0.150 176.133 176.300 -0.029 0.000 0.955 329 R CA 0.473 56.554 56.100 -0.030 0.000 1.120 329 R CB 1.021 31.298 30.300 -0.039 0.000 1.361 329 R HN 0.566 nan 8.270 nan 0.000 0.534 330 D N -0.424 119.965 120.400 -0.018 0.000 2.740 330 D HA 0.083 4.723 4.640 -0.000 0.000 0.301 330 D C -0.267 176.028 176.300 -0.009 0.000 1.408 330 D CA -0.356 53.636 54.000 -0.013 0.000 0.808 330 D CB 0.442 41.236 40.800 -0.010 0.000 1.128 330 D HN -0.251 nan 8.370 nan 0.000 0.465 331 V N 1.069 120.979 119.914 -0.007 0.000 2.585 331 V HA 0.139 4.259 4.120 -0.000 0.000 0.296 331 V C 0.775 176.856 176.094 -0.022 0.000 1.035 331 V CA -0.099 62.198 62.300 -0.004 0.000 1.084 331 V CB 0.487 32.315 31.823 0.007 0.000 0.953 331 V HN 0.198 nan 8.190 nan 0.000 0.483 332 R N 4.271 124.740 120.500 -0.051 0.000 2.229 332 R HA 0.384 4.724 4.340 -0.000 0.000 0.332 332 R C 0.298 176.472 176.300 -0.209 0.000 0.989 332 R CA -0.450 55.571 56.100 -0.131 0.000 0.842 332 R CB 1.230 31.427 30.300 -0.171 0.000 1.119 332 R HN 0.658 nan 8.270 nan 0.000 0.456 333 K N 1.003 121.305 120.400 -0.164 0.000 2.373 333 K HA 0.157 4.477 4.320 -0.000 0.000 0.200 333 K C -0.093 176.438 176.600 -0.116 0.000 1.054 333 K CA 0.090 56.322 56.287 -0.091 0.000 1.065 333 K CB 1.166 33.682 32.500 0.027 0.000 0.886 333 K HN 0.182 nan 8.250 nan 0.000 0.546 334 V N 2.443 122.223 119.914 -0.224 0.000 2.328 334 V HA 0.285 4.405 4.120 -0.000 0.000 0.278 334 V C -0.972 175.001 176.094 -0.202 0.000 1.021 334 V CA -0.794 61.450 62.300 -0.093 0.000 0.838 334 V CB -0.015 31.800 31.823 -0.012 0.000 0.999 334 V HN 0.071 nan 8.190 nan 0.000 0.447 335 Y N 3.859 124.207 120.300 0.079 0.000 2.409 335 Y HA 0.592 5.142 4.550 -0.000 0.000 0.339 335 Y C 0.370 176.322 175.900 0.086 0.000 1.033 335 Y CA -0.936 57.210 58.100 0.077 0.000 1.094 335 Y CB 1.739 40.249 38.460 0.084 0.000 1.210 335 Y HN 0.435 nan 8.280 nan 0.000 0.456 336 I N 3.097 123.800 120.570 0.222 0.000 2.322 336 I HA 0.049 4.219 4.170 -0.000 0.000 0.292 336 I C 0.861 177.069 176.117 0.153 0.000 1.060 336 I CA 0.006 61.398 61.300 0.152 0.000 1.309 336 I CB 1.168 39.222 38.000 0.089 0.000 1.415 336 I HN 0.870 nan 8.210 nan 0.000 0.492 337 T N 1.462 116.108 114.554 0.154 0.000 2.851 337 T HA -0.004 4.346 4.350 -0.000 0.000 0.262 337 T C 0.363 175.075 174.700 0.019 0.000 1.043 337 T CA 0.565 62.724 62.100 0.098 0.000 1.140 337 T CB -0.079 68.882 68.868 0.155 0.000 0.872 337 T HN 0.718 nan 8.240 nan 0.000 0.446 338 D N -0.387 120.038 120.400 0.041 0.000 2.812 338 D HA 0.216 4.856 4.640 -0.000 0.000 0.318 338 D C -0.194 176.117 176.300 0.019 0.000 1.234 338 D CA -0.684 53.329 54.000 0.023 0.000 0.989 338 D CB 0.182 40.990 40.800 0.013 0.000 1.442 338 D HN -0.224 nan 8.370 nan 0.000 0.537 339 D N -1.359 119.037 120.400 -0.007 0.000 2.265 339 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 339 D C 0.211 176.273 176.300 -0.396 0.000 0.977 339 D CA 1.408 55.294 54.000 -0.190 0.000 0.871 339 D CB -0.009 40.672 40.800 -0.198 0.000 0.925 339 D HN 0.363 nan 8.370 nan 0.000 0.485 340 Y N -1.035 119.316 120.300 0.085 0.000 2.738 340 Y HA 0.176 4.726 4.550 -0.000 0.000 0.249 340 Y C 0.289 176.291 175.900 0.171 0.000 1.157 340 Y CA -0.421 57.753 58.100 0.123 0.000 1.189 340 Y CB 0.728 39.274 38.460 0.143 0.000 1.262 340 Y HN -0.204 nan 8.280 nan 0.000 0.554 341 T N -1.698 113.005 114.554 0.249 0.000 2.900 341 T HA 0.922 5.272 4.350 -0.000 0.000 0.303 341 T C -0.830 173.997 174.700 0.212 0.000 1.142 341 T CA -0.807 61.456 62.100 0.270 0.000 1.007 341 T CB 2.240 71.286 68.868 0.298 0.000 1.156 341 T HN 0.090 nan 8.240 nan 0.000 0.490 342 A N 1.228 124.186 122.820 0.229 0.000 2.449 342 A HA 0.818 5.138 4.320 -0.000 0.000 0.302 342 A C -0.441 177.275 177.584 0.220 0.000 1.048 342 A CA -0.876 51.284 52.037 0.205 0.000 0.708 342 A CB 1.881 20.983 19.000 0.169 0.000 1.274 342 A HN 0.912 nan 8.150 nan 0.000 0.410 343 T N 1.130 115.822 114.554 0.229 0.000 2.840 343 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 343 T C 0.064 174.899 174.700 0.225 0.000 0.991 343 T CA -0.073 62.145 62.100 0.198 0.000 0.964 343 T CB 1.595 70.553 68.868 0.150 0.000 0.954 343 T HN 1.173 nan 8.240 nan 0.000 0.438 344 G N 2.605 111.511 108.800 0.176 0.000 2.416 344 G HA2 0.732 4.692 3.960 -0.000 0.000 0.324 344 G HA3 0.732 4.692 3.960 -0.000 0.000 0.324 344 G C -0.851 174.145 174.900 0.160 0.000 1.194 344 G CA -0.595 44.606 45.100 0.168 0.000 0.922 344 G HN 0.732 nan 8.290 nan 0.000 0.467 345 I N 1.412 122.088 120.570 0.178 0.000 2.498 345 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 345 I C 0.203 176.398 176.117 0.129 0.000 1.032 345 I CA -0.931 60.466 61.300 0.162 0.000 1.073 345 I CB 2.313 40.431 38.000 0.197 0.000 1.251 345 I HN 0.560 nan 8.210 nan 0.000 0.426 346 A N 4.343 127.231 122.820 0.112 0.000 2.337 346 A HA 0.995 5.315 4.320 -0.000 0.000 0.329 346 A C 0.210 177.836 177.584 0.070 0.000 1.146 346 A CA 0.132 52.220 52.037 0.085 0.000 0.800 346 A CB 1.285 20.333 19.000 0.079 0.000 1.220 346 A HN 1.149 nan 8.150 nan 0.000 0.472 347 G N -0.160 108.669 108.800 0.047 0.000 2.342 347 G HA2 0.205 4.165 3.960 -0.000 0.000 0.220 347 G HA3 0.205 4.165 3.960 -0.000 0.000 0.220 347 G C -0.158 174.744 174.900 0.003 0.000 1.243 347 G CA -0.313 44.803 45.100 0.027 0.000 1.083 347 G HN 1.297 nan 8.290 nan 0.000 0.500 348 T N 1.807 116.348 114.554 -0.022 0.000 2.750 348 T HA 0.369 4.719 4.350 -0.000 0.000 0.277 348 T C 1.895 176.560 174.700 -0.058 0.000 0.996 348 T CA 1.296 63.370 62.100 -0.044 0.000 1.195 348 T CB 0.882 69.710 68.868 -0.067 0.000 0.963 348 T HN 1.765 nan 8.240 nan 0.000 0.516 349 A N 4.469 127.269 122.820 -0.033 0.000 1.873 349 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 349 A C 2.604 180.156 177.584 -0.053 0.000 1.193 349 A CA 1.947 53.971 52.037 -0.022 0.000 0.629 349 A CB -1.160 17.838 19.000 -0.005 0.000 0.826 349 A HN 0.971 nan 8.150 nan 0.000 0.447 350 A N -0.824 121.954 122.820 -0.070 0.000 1.908 350 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 350 A C 2.245 179.729 177.584 -0.167 0.000 1.181 350 A CA 1.981 53.963 52.037 -0.092 0.000 0.627 350 A CB -0.948 18.005 19.000 -0.079 0.000 0.818 350 A HN 0.472 nan 8.150 nan 0.000 0.445 351 V N -0.318 119.455 119.914 -0.235 0.000 2.427 351 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 351 V C 3.024 178.764 176.094 -0.591 0.000 1.051 351 V CA 1.722 63.742 62.300 -0.467 0.000 1.048 351 V CB -1.239 30.284 31.823 -0.500 0.000 0.666 351 V HN 0.619 nan 8.190 nan 0.000 0.456 352 A N 0.069 122.707 122.820 -0.303 0.000 1.883 352 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 352 A C 2.394 179.920 177.584 -0.096 0.000 1.186 352 A CA 2.229 54.190 52.037 -0.128 0.000 0.624 352 A CB -0.734 18.276 19.000 0.016 0.000 0.822 352 A HN 0.333 nan 8.150 nan 0.000 0.444 353 V N -0.013 119.843 119.914 -0.097 0.000 2.358 353 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 353 V C 2.404 178.402 176.094 -0.160 0.000 1.047 353 V CA 2.187 64.410 62.300 -0.128 0.000 1.035 353 V CB -0.888 30.910 31.823 -0.043 0.000 0.658 353 V HN 0.617 nan 8.190 nan 0.000 0.452 354 E N -0.359 119.754 120.200 -0.145 0.000 2.049 354 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 354 E C 2.203 178.814 176.600 0.019 0.000 1.007 354 E CA 1.661 58.003 56.400 -0.097 0.000 0.809 354 E CB -0.220 29.393 29.700 -0.145 0.000 0.749 354 E HN 0.491 nan 8.360 nan 0.000 0.450 355 F N 0.781 120.664 119.950 -0.112 0.000 2.025 355 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 355 F C 2.548 178.276 175.800 -0.119 0.000 1.132 355 F CA 1.192 59.118 58.000 -0.123 0.000 1.191 355 F CB -1.420 37.489 39.000 -0.151 0.000 0.963 355 F HN 0.017 nan 8.300 nan 0.000 0.481 356 A N -0.541 122.277 122.820 -0.004 0.000 1.940 356 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 356 A C 2.404 179.903 177.584 -0.143 0.000 1.176 356 A CA 1.966 53.899 52.037 -0.173 0.000 0.631 356 A CB -0.775 17.768 19.000 -0.761 0.000 0.814 356 A HN 0.348 nan 8.150 nan 0.000 0.446 357 R N -1.334 119.066 120.500 -0.166 0.000 2.057 357 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 357 R C 2.092 178.380 176.300 -0.019 0.000 1.136 357 R CA 1.361 57.404 56.100 -0.095 0.000 0.952 357 R CB -0.393 29.853 30.300 -0.090 0.000 0.848 357 R HN 0.432 nan 8.270 nan 0.000 0.430 358 L N 0.118 121.351 121.223 0.016 0.000 2.083 358 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 358 L C 1.947 178.855 176.870 0.063 0.000 1.083 358 L CA 1.718 56.579 54.840 0.035 0.000 0.752 358 L CB -0.798 41.298 42.059 0.062 0.000 0.899 358 L HN 0.227 nan 8.230 nan 0.000 0.433 359 Y N 0.140 120.407 120.300 -0.055 0.000 2.181 359 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 359 Y C 2.380 178.250 175.900 -0.049 0.000 1.146 359 Y CA 1.560 59.614 58.100 -0.078 0.000 1.164 359 Y CB -0.684 37.705 38.460 -0.118 0.000 0.982 359 Y HN 0.231 nan 8.280 nan 0.000 0.515 360 A N -0.791 121.979 122.820 -0.083 0.000 1.933 360 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 360 A C 2.387 179.908 177.584 -0.105 0.000 1.175 360 A CA 1.910 53.865 52.037 -0.137 0.000 0.628 360 A CB -1.288 17.693 19.000 -0.032 0.000 0.814 360 A HN 0.322 nan 8.150 nan 0.000 0.444 361 V N 0.014 119.895 119.914 -0.056 0.000 2.295 361 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 361 V C 2.545 178.629 176.094 -0.017 0.000 1.049 361 V CA 2.358 64.641 62.300 -0.027 0.000 1.024 361 V CB -0.665 31.141 31.823 -0.029 0.000 0.648 361 V HN 0.805 nan 8.190 nan 0.000 0.447 362 E N -0.292 119.876 120.200 -0.054 0.000 2.077 362 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 362 E C 2.188 178.787 176.600 -0.002 0.000 0.989 362 E CA 1.228 57.616 56.400 -0.019 0.000 0.800 362 E CB -0.070 29.611 29.700 -0.031 0.000 0.746 362 E HN 0.354 nan 8.360 nan 0.000 0.452 363 L N 1.510 122.632 121.223 -0.168 0.000 1.989 363 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 363 L C 2.400 179.271 176.870 0.002 0.000 1.071 363 L CA 2.097 56.840 54.840 -0.161 0.000 0.749 363 L CB -0.920 40.944 42.059 -0.326 0.000 0.890 363 L HN 0.263 nan 8.230 nan 0.000 0.431 364 E N -1.911 118.293 120.200 0.006 0.000 2.152 364 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 364 E C 2.189 178.839 176.600 0.083 0.000 0.983 364 E CA 0.761 57.187 56.400 0.043 0.000 0.818 364 E CB 0.010 29.726 29.700 0.025 0.000 0.758 364 E HN 0.575 nan 8.360 nan 0.000 0.467 365 H N -0.708 118.368 119.070 0.009 0.000 2.319 365 H HA -0.218 4.338 4.556 -0.000 0.000 0.299 365 H C 1.792 177.135 175.328 0.025 0.000 1.092 365 H CA 2.319 58.374 56.048 0.012 0.000 1.302 365 H CB -0.389 29.381 29.762 0.014 0.000 1.373 365 H HN 0.294 nan 8.280 nan 0.000 0.497 366 Y N 1.015 121.313 120.300 -0.003 0.000 2.145 366 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 366 Y C 2.722 178.576 175.900 -0.076 0.000 1.145 366 Y CA 2.068 60.133 58.100 -0.057 0.000 1.148 366 Y CB -0.232 38.217 38.460 -0.019 0.000 0.981 366 Y HN 0.423 nan 8.280 nan 0.000 0.507 367 E N 0.238 120.519 120.200 0.135 0.000 2.058 367 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 367 E C 2.044 178.608 176.600 -0.059 0.000 0.997 367 E CA 1.768 58.207 56.400 0.065 0.000 0.801 367 E CB -0.091 29.657 29.700 0.081 0.000 0.746 367 E HN 0.487 nan 8.360 nan 0.000 0.450 368 K N 0.037 120.385 120.400 -0.087 0.000 2.097 368 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 368 K C 2.299 178.790 176.600 -0.180 0.000 1.050 368 K CA 0.954 57.175 56.287 -0.111 0.000 0.938 368 K CB -0.041 32.404 32.500 -0.090 0.000 0.718 368 K HN 0.219 nan 8.250 nan 0.000 0.442 369 L N 0.788 121.835 121.223 -0.294 0.000 2.072 369 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 369 L C 1.830 178.522 176.870 -0.297 0.000 1.079 369 L CA 1.054 55.700 54.840 -0.324 0.000 0.752 369 L CB -0.029 41.766 42.059 -0.440 0.000 0.906 369 L HN 0.133 nan 8.230 nan 0.000 0.436 370 E N -0.872 119.100 120.200 -0.381 0.000 2.489 370 E HA 0.129 4.479 4.350 -0.000 0.000 0.204 370 E C 1.499 178.002 176.600 -0.162 0.000 1.006 370 E CA 0.740 56.937 56.400 -0.339 0.000 0.936 370 E CB 0.914 30.233 29.700 -0.634 0.000 1.002 370 E HN 0.409 nan 8.360 nan 0.000 0.488 371 G N 1.063 109.792 108.800 -0.118 0.000 2.205 371 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 371 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 371 G C 0.254 175.158 174.900 0.006 0.000 0.980 371 G CA 0.575 45.647 45.100 -0.046 0.000 0.632 371 G HN 0.290 nan 8.290 nan 0.000 0.533 372 V N 0.914 120.849 119.914 0.035 0.000 3.007 372 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 372 V C -2.396 173.812 176.094 0.190 0.000 1.120 372 V CA -1.882 60.481 62.300 0.106 0.000 0.980 372 V CB 2.451 34.345 31.823 0.118 0.000 1.033 372 V HN 0.036 nan 8.190 nan 0.000 0.429 373 P HA 0.272 nan 4.420 nan 0.000 0.274 373 P C -0.776 176.582 177.300 0.098 0.000 1.231 373 P CA -0.415 62.771 63.100 0.144 0.000 0.790 373 P CB 0.352 32.100 31.700 0.079 0.000 0.951 374 L N 1.813 122.998 121.223 -0.065 0.000 2.506 374 L HA 0.054 4.394 4.340 -0.000 0.000 0.281 374 L C 1.292 178.073 176.870 -0.150 0.000 1.228 374 L CA 0.744 55.417 54.840 -0.278 0.000 0.850 374 L CB -0.880 40.926 42.059 -0.423 0.000 1.110 374 L HN 0.544 nan 8.230 nan 0.000 0.496 375 T N -0.034 114.443 114.554 -0.128 0.000 2.795 375 T HA -0.007 4.343 4.350 -0.000 0.000 0.314 375 T C 1.201 175.846 174.700 -0.092 0.000 1.069 375 T CA -0.052 61.992 62.100 -0.093 0.000 1.071 375 T CB 0.124 68.979 68.868 -0.022 0.000 0.988 375 T HN 0.397 nan 8.240 nan 0.000 0.543 376 F N 1.650 121.494 119.950 -0.177 0.000 2.134 376 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 376 F C 2.646 178.357 175.800 -0.148 0.000 1.097 376 F CA 1.644 59.559 58.000 -0.142 0.000 1.264 376 F CB -1.076 37.844 39.000 -0.133 0.000 1.001 376 F HN 0.779 nan 8.300 nan 0.000 0.479 377 A N 0.271 123.028 122.820 -0.105 0.000 1.917 377 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 377 A C 2.519 179.908 177.584 -0.325 0.000 1.182 377 A CA 1.949 53.844 52.037 -0.236 0.000 0.633 377 A CB -1.840 17.088 19.000 -0.120 0.000 0.819 377 A HN 0.509 nan 8.150 nan 0.000 0.448 378 G N -0.478 108.169 108.800 -0.255 0.000 2.418 378 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 378 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 378 G C 1.664 176.388 174.900 -0.293 0.000 1.158 378 G CA 1.103 46.042 45.100 -0.268 0.000 0.771 378 G HN 0.608 nan 8.290 nan 0.000 0.545 379 K N -0.016 120.186 120.400 -0.330 0.000 2.057 379 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 379 K C 2.419 178.873 176.600 -0.242 0.000 1.049 379 K CA 0.960 57.090 56.287 -0.262 0.000 0.931 379 K CB -0.257 32.057 32.500 -0.310 0.000 0.714 379 K HN 0.327 nan 8.250 nan 0.000 0.440 380 I N 1.505 121.784 120.570 -0.483 0.000 2.163 380 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 380 I C 2.294 178.198 176.117 -0.355 0.000 1.085 380 I CA 1.126 62.169 61.300 -0.428 0.000 1.347 380 I CB -0.406 37.163 38.000 -0.718 0.000 1.044 380 I HN 0.214 nan 8.210 nan 0.000 0.408 381 N N 0.933 119.390 118.700 -0.405 0.000 2.084 381 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 381 N C 1.947 177.366 175.510 -0.150 0.000 1.030 381 N CA 1.381 54.262 53.050 -0.283 0.000 0.849 381 N CB -0.049 38.306 38.487 -0.219 0.000 1.012 381 N HN 0.100 nan 8.380 nan 0.000 0.423 382 R N 0.061 120.487 120.500 -0.123 0.000 2.081 382 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 382 R C 1.956 178.198 176.300 -0.097 0.000 1.131 382 R CA 0.574 56.644 56.100 -0.050 0.000 0.960 382 R CB -1.118 29.189 30.300 0.011 0.000 0.856 382 R HN 0.301 nan 8.270 nan 0.000 0.436 383 L N 0.888 121.980 121.223 -0.218 0.000 2.046 383 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 383 L C 2.226 178.742 176.870 -0.589 0.000 1.077 383 L CA 1.943 56.371 54.840 -0.686 0.000 0.747 383 L CB -0.876 40.487 42.059 -1.160 0.000 0.896 383 L HN 0.131 nan 8.230 nan 0.000 0.432 384 A N -0.344 122.326 122.820 -0.251 0.000 1.902 384 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 384 A C 2.294 179.851 177.584 -0.045 0.000 1.181 384 A CA 2.133 54.184 52.037 0.023 0.000 0.623 384 A CB -0.870 18.311 19.000 0.300 0.000 0.818 384 A HN 0.491 nan 8.150 nan 0.000 0.443 385 I N -0.955 119.579 120.570 -0.060 0.000 2.226 385 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 385 I C 2.715 178.783 176.117 -0.082 0.000 1.100 385 I CA 1.810 63.086 61.300 -0.039 0.000 1.374 385 I CB -0.206 37.779 38.000 -0.024 0.000 1.057 385 I HN 0.480 nan 8.210 nan 0.000 0.413 386 M N 0.266 119.765 119.600 -0.169 0.000 2.108 386 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 386 M C 2.291 178.433 176.300 -0.263 0.000 1.066 386 M CA 1.828 57.005 55.300 -0.206 0.000 1.107 386 M CB 0.002 32.415 32.600 -0.313 0.000 1.356 386 M HN 0.045 nan 8.290 nan 0.000 0.406 387 V N 0.419 120.074 119.914 -0.431 0.000 2.295 387 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 387 V C 2.418 178.497 176.094 -0.026 0.000 1.049 387 V CA 2.326 64.441 62.300 -0.308 0.000 1.024 387 V CB -0.938 30.699 31.823 -0.310 0.000 0.648 387 V HN 0.565 nan 8.190 nan 0.000 0.447 388 R N 0.643 121.131 120.500 -0.019 0.000 2.096 388 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 388 R C 2.247 178.571 176.300 0.040 0.000 1.127 388 R CA 1.727 57.844 56.100 0.029 0.000 0.968 388 R CB -0.808 29.513 30.300 0.035 0.000 0.861 388 R HN 0.510 nan 8.270 nan 0.000 0.440 389 G N -0.167 108.653 108.800 0.034 0.000 2.479 389 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 389 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 389 G C 1.196 176.141 174.900 0.076 0.000 1.115 389 G CA 0.895 46.024 45.100 0.049 0.000 0.757 389 G HN 0.421 nan 8.290 nan 0.000 0.560 390 N N -0.446 118.326 118.700 0.120 0.000 2.280 390 N HA 0.084 4.824 4.740 -0.000 0.000 0.192 390 N C 1.804 177.367 175.510 0.087 0.000 1.109 390 N CA -0.200 52.928 53.050 0.130 0.000 0.855 390 N CB -0.026 38.613 38.487 0.254 0.000 0.974 390 N HN 0.151 nan 8.380 nan 0.000 0.482 391 L N 0.697 121.963 121.223 0.072 0.000 2.013 391 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 391 L C 2.033 178.925 176.870 0.038 0.000 1.073 391 L CA 2.118 56.991 54.840 0.054 0.000 0.753 391 L CB -1.185 40.900 42.059 0.044 0.000 0.890 391 L HN 0.193 nan 8.230 nan 0.000 0.432 392 A N -0.456 122.382 122.820 0.031 0.000 1.865 392 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 392 A C 2.469 180.063 177.584 0.016 0.000 1.191 392 A CA 2.402 54.451 52.037 0.020 0.000 0.623 392 A CB -1.379 17.632 19.000 0.017 0.000 0.826 392 A HN 0.629 nan 8.150 nan 0.000 0.444 393 A N -0.361 122.468 122.820 0.015 0.000 1.933 393 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 393 A C 2.498 180.084 177.584 0.004 0.000 1.175 393 A CA 2.163 54.202 52.037 0.004 0.000 0.628 393 A CB -1.010 17.986 19.000 -0.007 0.000 0.814 393 A HN 1.139 nan 8.150 nan 0.000 0.444 394 A N -0.694 122.137 122.820 0.018 0.000 1.933 394 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 394 A C 2.185 179.778 177.584 0.017 0.000 1.175 394 A CA 1.796 53.846 52.037 0.021 0.000 0.628 394 A CB -0.508 18.520 19.000 0.046 0.000 0.814 394 A HN 0.522 nan 8.150 nan 0.000 0.444 395 M N -0.499 119.111 119.600 0.017 0.000 2.460 395 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 395 M C 1.367 177.671 176.300 0.007 0.000 1.071 395 M CA 0.787 56.095 55.300 0.013 0.000 1.096 395 M CB 0.027 32.635 32.600 0.013 0.000 1.408 395 M HN 0.377 nan 8.290 nan 0.000 0.463 396 Q N -0.690 119.113 119.800 0.004 0.000 2.280 396 Q HA 0.195 4.535 4.340 -0.000 0.000 0.201 396 Q C 1.220 177.219 176.000 -0.002 0.000 0.890 396 Q CA 0.778 56.581 55.803 0.000 0.000 0.947 396 Q CB 0.920 29.657 28.738 -0.002 0.000 1.081 396 Q HN 0.686 nan 8.270 nan 0.000 0.502 397 G N 0.878 109.677 108.800 -0.001 0.000 2.195 397 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 397 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 397 G C 0.296 175.189 174.900 -0.011 0.000 0.990 397 G CA -0.363 44.735 45.100 -0.003 0.000 0.639 397 G HN 0.321 nan 8.290 nan 0.000 0.514 398 L N 1.400 122.613 121.223 -0.017 0.000 2.648 398 L HA 0.513 4.853 4.340 -0.000 0.000 0.238 398 L C 0.437 177.285 176.870 -0.037 0.000 1.316 398 L CA -0.461 54.357 54.840 -0.037 0.000 1.241 398 L CB 0.181 42.210 42.059 -0.051 0.000 1.499 398 L HN 0.254 nan 8.230 nan 0.000 0.411 399 L N 1.768 122.981 121.223 -0.016 0.000 2.289 399 L HA 0.800 5.139 4.340 -0.000 0.000 0.285 399 L C -0.161 176.715 176.870 0.010 0.000 1.049 399 L CA 0.056 54.903 54.840 0.011 0.000 0.804 399 L CB 1.339 43.414 42.059 0.027 0.000 1.195 399 L HN 0.275 nan 8.230 nan 0.000 0.428 400 A N 6.075 128.924 122.820 0.048 0.000 2.455 400 A HA 0.765 5.085 4.320 -0.000 0.000 0.300 400 A C -1.629 176.090 177.584 0.225 0.000 1.040 400 A CA -0.541 51.547 52.037 0.084 0.000 0.697 400 A CB 1.175 20.145 19.000 -0.050 0.000 1.265 400 A HN 0.684 nan 8.150 nan 0.000 0.407 401 L N 3.111 124.439 121.223 0.175 0.000 2.356 401 L HA 0.518 4.858 4.340 -0.000 0.000 0.277 401 L C -2.513 174.444 176.870 0.145 0.000 0.996 401 L CA -2.050 52.889 54.840 0.164 0.000 0.822 401 L CB 2.588 44.729 42.059 0.136 0.000 1.256 401 L HN 0.449 nan 8.230 nan 0.000 0.413 402 P HA 0.356 nan 4.420 nan 0.000 0.284 402 P C -1.201 176.193 177.300 0.158 0.000 1.258 402 P CA -0.611 62.496 63.100 0.011 0.000 0.824 402 P CB 1.479 32.975 31.700 -0.340 0.000 1.038 403 L N 2.660 123.981 121.223 0.164 0.000 2.356 403 L HA 0.568 4.908 4.340 -0.000 0.000 0.277 403 L C -1.377 175.624 176.870 0.219 0.000 0.996 403 L CA -0.840 54.138 54.840 0.231 0.000 0.822 403 L CB 1.394 43.557 42.059 0.174 0.000 1.256 403 L HN 0.160 nan 8.230 nan 0.000 0.413 404 L N 5.156 126.564 121.223 0.308 0.000 2.296 404 L HA 0.906 5.246 4.340 -0.000 0.000 0.286 404 L C -0.623 176.417 176.870 0.284 0.000 1.023 404 L CA -0.077 54.933 54.840 0.283 0.000 0.812 404 L CB 1.367 43.635 42.059 0.349 0.000 1.223 404 L HN 0.760 nan 8.230 nan 0.000 0.421 405 A N 3.369 126.348 122.820 0.265 0.000 2.342 405 A HA 0.962 5.282 4.320 -0.000 0.000 0.323 405 A C -0.245 177.514 177.584 0.293 0.000 1.125 405 A CA 0.127 52.312 52.037 0.247 0.000 0.785 405 A CB 1.328 20.445 19.000 0.196 0.000 1.221 405 A HN 0.970 nan 8.150 nan 0.000 0.463 406 G N -0.616 108.327 108.800 0.239 0.000 2.684 406 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 406 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 406 G C -2.102 172.819 174.900 0.034 0.000 1.425 406 G CA -0.419 44.818 45.100 0.229 0.000 0.822 406 G HN 0.887 nan 8.290 nan 0.000 0.482 407 Y N 1.048 121.334 120.300 -0.024 0.000 2.326 407 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 407 Y C -0.737 175.023 175.900 -0.234 0.000 0.962 407 Y CA -0.918 57.120 58.100 -0.104 0.000 1.167 407 Y CB 1.960 40.473 38.460 0.089 0.000 1.148 407 Y HN 0.449 nan 8.280 nan 0.000 0.463 408 D N 6.775 126.770 120.400 -0.676 0.000 2.374 408 D HA 0.061 4.701 4.640 -0.000 0.000 0.240 408 D C 1.297 177.309 176.300 -0.480 0.000 1.229 408 D CA -0.069 53.610 54.000 -0.534 0.000 0.895 408 D CB 0.415 40.902 40.800 -0.522 0.000 1.046 408 D HN 0.725 nan 8.370 nan 0.000 0.498 409 I N 1.245 121.611 120.570 -0.341 0.000 2.756 409 I HA -0.145 4.025 4.170 -0.000 0.000 0.262 409 I C 0.630 176.787 176.117 0.066 0.000 1.225 409 I CA 0.852 62.055 61.300 -0.162 0.000 1.472 409 I CB -0.250 37.593 38.000 -0.262 0.000 1.094 409 I HN 0.220 nan 8.210 nan 0.000 0.454 410 H N 1.760 120.740 119.070 -0.151 0.000 2.539 410 H HA 0.490 5.045 4.556 -0.000 0.000 0.269 410 H C 1.159 176.420 175.328 -0.113 0.000 0.980 410 H CA -0.488 55.501 56.048 -0.099 0.000 1.152 410 H CB -0.351 29.373 29.762 -0.063 0.000 1.407 410 H HN 0.426 nan 8.280 nan 0.000 0.564 411 A N 0.275 123.057 122.820 -0.064 0.000 2.445 411 A HA 0.191 4.511 4.320 -0.000 0.000 0.242 411 A C 1.426 178.963 177.584 -0.078 0.000 1.075 411 A CA 0.272 52.242 52.037 -0.112 0.000 0.777 411 A CB 0.433 19.292 19.000 -0.236 0.000 1.013 411 A HN 0.351 nan 8.150 nan 0.000 0.493 412 S N 0.299 115.962 115.700 -0.062 0.000 2.345 412 S HA -0.100 4.370 4.470 -0.000 0.000 0.220 412 S C 0.758 175.331 174.600 -0.046 0.000 1.031 412 S CA 1.572 59.746 58.200 -0.044 0.000 0.996 412 S CB -0.201 62.978 63.200 -0.034 0.000 0.882 412 S HN 0.887 nan 8.310 nan 0.000 0.445 413 D N 1.443 121.807 120.400 -0.060 0.000 2.443 413 D HA 0.313 4.953 4.640 -0.000 0.000 0.221 413 D C -2.155 174.103 176.300 -0.071 0.000 1.097 413 D CA -2.597 51.374 54.000 -0.049 0.000 0.865 413 D CB 1.355 42.131 40.800 -0.041 0.000 1.034 413 D HN -0.080 nan 8.370 nan 0.000 0.511 414 P HA -0.140 nan 4.420 nan 0.000 0.219 414 P C 1.284 178.600 177.300 0.025 0.000 1.146 414 P CA 0.767 63.871 63.100 0.006 0.000 0.808 414 P CB 0.344 32.099 31.700 0.091 0.000 0.779 415 Q N -0.358 119.446 119.800 0.007 0.000 2.124 415 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 415 Q C 1.490 177.471 176.000 -0.033 0.000 0.977 415 Q CA 1.822 57.629 55.803 0.007 0.000 0.850 415 Q CB -0.634 28.109 28.738 0.008 0.000 0.901 415 Q HN 0.362 nan 8.270 nan 0.000 0.429 416 S N -1.811 113.847 115.700 -0.071 0.000 2.651 416 S HA 0.504 4.974 4.470 -0.000 0.000 0.246 416 S C 1.068 175.556 174.600 -0.187 0.000 1.039 416 S CA 0.136 58.278 58.200 -0.097 0.000 1.013 416 S CB 0.819 63.981 63.200 -0.064 0.000 0.861 416 S HN 0.223 nan 8.310 nan 0.000 0.485 417 A N 1.219 123.860 122.820 -0.298 0.000 2.206 417 A HA 0.525 4.845 4.320 -0.000 0.000 0.211 417 A C 1.366 178.593 177.584 -0.595 0.000 1.158 417 A CA 0.278 51.980 52.037 -0.559 0.000 0.761 417 A CB -0.870 17.545 19.000 -0.975 0.000 0.801 417 A HN 0.698 nan 8.150 nan 0.000 0.473 418 G N 0.132 108.734 108.800 -0.329 0.000 2.432 418 G HA2 0.425 4.385 3.960 -0.000 0.000 0.239 418 G HA3 0.425 4.385 3.960 -0.000 0.000 0.239 418 G C -0.111 174.654 174.900 -0.225 0.000 1.291 418 G CA -0.328 44.655 45.100 -0.194 0.000 0.863 418 G HN 0.266 nan 8.290 nan 0.000 0.560 419 R N 1.117 121.488 120.500 -0.215 0.000 2.621 419 R HA 0.462 4.801 4.340 -0.000 0.000 0.284 419 R C -0.966 175.342 176.300 0.013 0.000 0.998 419 R CA -0.719 55.259 56.100 -0.203 0.000 0.895 419 R CB 2.180 32.098 30.300 -0.638 0.000 1.195 419 R HN 0.479 nan 8.270 nan 0.000 0.450 420 I N 2.192 122.799 120.570 0.062 0.000 2.466 420 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 420 I C -0.587 175.599 176.117 0.114 0.000 1.026 420 I CA -1.049 60.319 61.300 0.113 0.000 1.078 420 I CB 2.405 40.447 38.000 0.069 0.000 1.249 420 I HN 0.090 nan 8.210 nan 0.000 0.429 421 V N 4.458 124.460 119.914 0.146 0.000 2.577 421 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 421 V C -0.072 175.990 176.094 -0.053 0.000 1.042 421 V CA -0.588 61.724 62.300 0.020 0.000 0.872 421 V CB 1.938 33.760 31.823 -0.002 0.000 0.998 421 V HN 0.848 nan 8.190 nan 0.000 0.423 422 S N 3.559 119.142 115.700 -0.196 0.000 2.638 422 S HA 0.903 5.372 4.470 -0.000 0.000 0.298 422 S C -1.037 173.311 174.600 -0.420 0.000 1.111 422 S CA -0.606 57.527 58.200 -0.111 0.000 1.027 422 S CB 1.677 64.865 63.200 -0.021 0.000 1.064 422 S HN 0.372 nan 8.310 nan 0.000 0.525 423 F N 0.475 120.453 119.950 0.046 0.000 2.578 423 F HA 0.474 5.001 4.527 -0.000 0.000 0.311 423 F C -0.167 175.647 175.800 0.024 0.000 1.094 423 F CA -0.840 57.185 58.000 0.042 0.000 0.923 423 F CB 1.897 40.893 39.000 -0.007 0.000 1.230 423 F HN 0.765 nan 8.300 nan 0.000 0.450 424 D N 0.873 121.379 120.400 0.176 0.000 2.440 424 D HA 0.530 5.170 4.640 -0.000 0.000 0.258 424 D C 0.650 177.019 176.300 0.115 0.000 1.092 424 D CA -0.685 53.379 54.000 0.108 0.000 1.016 424 D CB 1.160 41.986 40.800 0.043 0.000 1.141 424 D HN 0.523 nan 8.370 nan 0.000 0.552 425 A N -0.322 122.548 122.820 0.083 0.000 2.121 425 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 425 A C 1.839 179.465 177.584 0.071 0.000 1.154 425 A CA 1.373 53.459 52.037 0.082 0.000 0.679 425 A CB -0.952 18.087 19.000 0.065 0.000 0.795 425 A HN 0.660 nan 8.150 nan 0.000 0.458 426 A N -2.068 120.788 122.820 0.060 0.000 2.308 426 A HA 0.457 4.777 4.320 -0.000 0.000 0.217 426 A C 1.614 179.238 177.584 0.066 0.000 1.216 426 A CA 1.025 53.092 52.037 0.050 0.000 0.864 426 A CB -0.589 18.428 19.000 0.029 0.000 0.902 426 A HN 1.718 nan 8.150 nan 0.000 0.499 427 G N -1.516 107.345 108.800 0.100 0.000 2.176 427 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.232 427 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.232 427 G C 0.750 175.788 174.900 0.230 0.000 0.986 427 G CA 0.103 45.296 45.100 0.155 0.000 0.643 427 G HN 1.416 nan 8.290 nan 0.000 0.522 428 G N 0.474 109.345 108.800 0.118 0.000 2.432 428 G HA2 0.447 4.407 3.960 -0.000 0.000 0.239 428 G HA3 0.447 4.407 3.960 -0.000 0.000 0.239 428 G C 0.489 175.417 174.900 0.048 0.000 1.291 428 G CA 0.471 45.568 45.100 -0.005 0.000 0.863 428 G HN 1.108 nan 8.290 nan 0.000 0.560 429 W N 1.234 122.436 121.300 -0.164 0.000 2.950 429 W HA 0.638 5.298 4.660 0.000 0.000 0.340 429 W C -1.309 175.011 176.519 -0.331 0.000 1.139 429 W CA -1.570 55.510 57.345 -0.441 0.000 1.188 429 W CB 1.467 30.599 29.460 -0.547 0.000 1.426 429 W HN 0.486 nan 8.180 nan 0.000 0.531 430 N N 1.552 120.176 118.700 -0.126 0.000 2.371 430 N HA 0.411 5.151 4.740 -0.000 0.000 0.291 430 N C -1.547 173.977 175.510 0.023 0.000 1.053 430 N CA -0.520 52.481 53.050 -0.081 0.000 0.870 430 N CB 1.845 40.244 38.487 -0.147 0.000 1.503 430 N HN 0.447 nan 8.380 nan 0.000 0.485 431 I N 1.946 122.599 120.570 0.139 0.000 2.421 431 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 431 I C 0.526 176.656 176.117 0.021 0.000 1.089 431 I CA -0.351 61.016 61.300 0.110 0.000 1.354 431 I CB 0.506 38.610 38.000 0.174 0.000 1.413 431 I HN 0.552 nan 8.210 nan 0.000 0.513 432 E N 6.026 126.221 120.200 -0.008 0.000 2.376 432 E HA 0.005 4.355 4.350 -0.000 0.000 0.266 432 E C 0.178 176.739 176.600 -0.065 0.000 1.009 432 E CA 0.571 56.936 56.400 -0.059 0.000 0.902 432 E CB 0.650 30.304 29.700 -0.077 0.000 0.972 432 E HN 0.528 nan 8.360 nan 0.000 0.439 433 E N 3.106 123.253 120.200 -0.090 0.000 2.526 433 E HA 0.071 4.421 4.350 -0.000 0.000 0.208 433 E C 0.221 176.759 176.600 -0.103 0.000 0.997 433 E CA 0.047 56.402 56.400 -0.075 0.000 0.961 433 E CB 0.509 30.176 29.700 -0.055 0.000 1.030 433 E HN 0.568 nan 8.360 nan 0.000 0.483 434 E N -0.078 120.008 120.200 -0.190 0.000 2.481 434 E HA 0.104 4.454 4.350 -0.000 0.000 0.198 434 E C 0.952 177.319 176.600 -0.389 0.000 1.027 434 E CA 0.325 56.566 56.400 -0.264 0.000 0.900 434 E CB 0.978 30.464 29.700 -0.357 0.000 0.993 434 E HN 0.332 nan 8.360 nan 0.000 0.482 435 G N 1.251 109.865 108.800 -0.310 0.000 2.232 435 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 435 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 435 G C -0.133 174.581 174.900 -0.311 0.000 0.996 435 G CA 0.326 45.263 45.100 -0.271 0.000 0.626 435 G HN 0.304 nan 8.290 nan 0.000 0.509 436 Y N -1.605 118.496 120.300 -0.331 0.000 2.656 436 Y HA 0.871 5.420 4.550 -0.000 0.000 0.334 436 Y C -0.739 175.097 175.900 -0.108 0.000 1.179 436 Y CA -1.186 56.786 58.100 -0.214 0.000 1.050 436 Y CB 1.008 39.290 38.460 -0.297 0.000 1.308 436 Y HN 0.471 nan 8.280 nan 0.000 0.456 437 Q N 1.408 121.319 119.800 0.184 0.000 2.633 437 Q HA 0.881 5.221 4.340 -0.000 0.000 0.289 437 Q C -2.093 174.000 176.000 0.154 0.000 0.940 437 Q CA -0.136 55.740 55.803 0.122 0.000 0.785 437 Q CB 2.534 31.296 28.738 0.038 0.000 1.467 437 Q HN 1.429 nan 8.270 nan 0.000 0.401 438 A N 0.705 123.597 122.820 0.119 0.000 2.594 438 A HA 0.840 5.160 4.320 -0.000 0.000 0.295 438 A C -1.736 175.898 177.584 0.084 0.000 1.071 438 A CA -0.241 51.860 52.037 0.106 0.000 0.685 438 A CB 1.820 20.883 19.000 0.104 0.000 1.285 438 A HN 0.785 nan 8.150 nan 0.000 0.405 439 V N 0.490 120.455 119.914 0.086 0.000 3.007 439 V HA 0.933 5.053 4.120 -0.000 0.000 0.311 439 V C 0.282 176.419 176.094 0.072 0.000 1.120 439 V CA 1.083 63.429 62.300 0.077 0.000 0.980 439 V CB 1.881 33.762 31.823 0.096 0.000 1.033 439 V HN 2.867 nan 8.190 nan 0.000 0.429 440 G N 3.160 111.996 108.800 0.060 0.000 2.408 440 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.682 440 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.682 440 G C 0.575 175.503 174.900 0.048 0.000 1.303 440 G CA 0.374 45.508 45.100 0.057 0.000 0.966 440 G HN 2.001 nan 8.290 nan 0.000 0.560 441 S N -1.304 114.429 115.700 0.055 0.000 2.465 441 S HA 0.154 4.624 4.470 -0.000 0.000 0.241 441 S C 1.955 176.615 174.600 0.099 0.000 1.000 441 S CA 1.984 60.222 58.200 0.062 0.000 0.964 441 S CB 0.033 63.274 63.200 0.069 0.000 0.763 441 S HN 2.171 nan 8.310 nan 0.000 0.512 442 G N 0.855 109.728 108.800 0.123 0.000 3.453 442 G HA2 0.289 4.249 3.960 -0.000 0.000 0.263 442 G HA3 0.289 4.249 3.960 -0.000 0.000 0.263 442 G C 1.152 176.131 174.900 0.132 0.000 1.060 442 G CA 0.304 45.541 45.100 0.229 0.000 0.793 442 G HN 0.602 nan 8.290 nan 0.000 0.532 443 S N 0.568 116.292 115.700 0.040 0.000 2.382 443 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 443 S C 2.155 176.742 174.600 -0.022 0.000 1.027 443 S CA 0.811 59.027 58.200 0.028 0.000 0.991 443 S CB -0.234 62.982 63.200 0.025 0.000 0.823 443 S HN 0.112 nan 8.310 nan 0.000 0.469 444 L N 0.343 121.469 121.223 -0.162 0.000 2.093 444 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 444 L C 2.282 179.030 176.870 -0.202 0.000 1.085 444 L CA 1.443 56.138 54.840 -0.241 0.000 0.755 444 L CB -1.028 40.784 42.059 -0.413 0.000 0.904 444 L HN 0.248 nan 8.230 nan 0.000 0.435 445 F N -0.697 119.269 119.950 0.026 0.000 2.234 445 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 445 F C 2.426 178.238 175.800 0.019 0.000 1.087 445 F CA 0.835 58.847 58.000 0.020 0.000 1.340 445 F CB -1.288 37.720 39.000 0.013 0.000 1.031 445 F HN 0.038 nan 8.300 nan 0.000 0.500 446 A N 0.152 123.081 122.820 0.182 0.000 1.897 446 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 446 A C 2.232 179.838 177.584 0.038 0.000 1.181 446 A CA 1.327 53.427 52.037 0.106 0.000 0.620 446 A CB -0.535 18.524 19.000 0.098 0.000 0.821 446 A HN 0.289 nan 8.150 nan 0.000 0.443 447 K N -0.146 120.286 120.400 0.054 0.000 2.155 447 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 447 K C 2.171 178.796 176.600 0.043 0.000 1.052 447 K CA 1.237 57.570 56.287 0.077 0.000 0.948 447 K CB -0.098 32.509 32.500 0.178 0.000 0.728 447 K HN 0.381 nan 8.250 nan 0.000 0.448 448 S N 0.333 116.064 115.700 0.052 0.000 2.428 448 S HA -0.092 4.377 4.470 -0.000 0.000 0.230 448 S C 1.957 176.578 174.600 0.035 0.000 1.014 448 S CA 1.015 59.249 58.200 0.057 0.000 0.957 448 S CB -0.023 63.223 63.200 0.077 0.000 0.784 448 S HN 0.292 nan 8.310 nan 0.000 0.499 449 S N 1.311 117.027 115.700 0.027 0.000 2.357 449 S HA 0.038 4.508 4.470 -0.000 0.000 0.221 449 S C 1.924 176.485 174.600 -0.066 0.000 1.031 449 S CA 0.914 59.121 58.200 0.011 0.000 0.982 449 S CB -0.290 62.936 63.200 0.043 0.000 0.853 449 S HN 0.426 nan 8.310 nan 0.000 0.458 450 M N 1.061 120.543 119.600 -0.196 0.000 2.159 450 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 450 M C 2.318 178.374 176.300 -0.407 0.000 1.063 450 M CA 1.443 56.488 55.300 -0.425 0.000 1.110 450 M CB -0.392 31.667 32.600 -0.902 0.000 1.374 450 M HN 0.317 nan 8.290 nan 0.000 0.411 451 K N 0.539 120.781 120.400 -0.263 0.000 2.089 451 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 451 K C 1.803 178.442 176.600 0.066 0.000 1.048 451 K CA 1.386 57.697 56.287 0.039 0.000 0.926 451 K CB 0.132 32.701 32.500 0.114 0.000 0.714 451 K HN 0.164 nan 8.250 nan 0.000 0.448 452 K N 0.055 120.471 120.400 0.027 0.000 2.262 452 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 452 K C 1.949 178.575 176.600 0.042 0.000 1.049 452 K CA 0.648 56.960 56.287 0.043 0.000 0.979 452 K CB 0.246 32.767 32.500 0.034 0.000 0.773 452 K HN 0.255 nan 8.250 nan 0.000 0.474 453 L N -0.658 120.582 121.223 0.028 0.000 2.513 453 L HA 0.050 4.390 4.340 -0.000 0.000 0.222 453 L C 2.060 178.973 176.870 0.071 0.000 1.096 453 L CA 0.104 54.964 54.840 0.032 0.000 0.857 453 L CB -0.249 41.817 42.059 0.013 0.000 1.026 453 L HN -0.005 nan 8.230 nan 0.000 0.469 454 Y N 1.673 121.948 120.300 -0.041 0.000 2.333 454 Y HA -0.265 4.285 4.550 -0.000 0.000 0.290 454 Y C 2.786 178.717 175.900 0.051 0.000 1.144 454 Y CA 1.193 59.298 58.100 0.010 0.000 1.228 454 Y CB -0.200 38.303 38.460 0.072 0.000 0.985 454 Y HN 0.262 nan 8.280 nan 0.000 0.542 455 S N -0.780 114.919 115.700 -0.003 0.000 2.469 455 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 455 S C 1.530 176.068 174.600 -0.103 0.000 0.998 455 S CA 1.289 59.448 58.200 -0.069 0.000 0.957 455 S CB -0.485 62.720 63.200 0.009 0.000 0.764 455 S HN 0.683 nan 8.310 nan 0.000 0.514 456 Q N 0.617 120.367 119.800 -0.084 0.000 2.403 456 Q HA 0.228 4.568 4.340 -0.000 0.000 0.203 456 Q C -0.384 175.558 176.000 -0.096 0.000 0.932 456 Q CA 0.041 55.802 55.803 -0.070 0.000 0.945 456 Q CB 0.209 28.924 28.738 -0.039 0.000 1.045 456 Q HN 0.406 nan 8.270 nan 0.000 0.511 457 V N 1.854 121.663 119.914 -0.175 0.000 2.427 457 V HA 0.043 4.163 4.120 -0.000 0.000 0.268 457 V C 1.015 177.035 176.094 -0.124 0.000 1.046 457 V CA 0.778 62.984 62.300 -0.156 0.000 0.970 457 V CB 0.926 32.621 31.823 -0.214 0.000 1.001 457 V HN 0.364 nan 8.190 nan 0.000 0.476 458 T N -0.831 113.692 114.554 -0.051 0.000 3.009 458 T HA 0.263 4.613 4.350 -0.000 0.000 0.267 458 T C 0.009 174.731 174.700 0.036 0.000 0.942 458 T CA 0.277 62.368 62.100 -0.014 0.000 0.883 458 T CB 0.360 69.214 68.868 -0.024 0.000 1.192 458 T HN 0.695 nan 8.240 nan 0.000 0.524 459 D N -0.798 119.609 120.400 0.013 0.000 2.713 459 D HA 0.409 5.049 4.640 -0.000 0.000 0.306 459 D C 1.297 177.396 176.300 -0.336 0.000 1.299 459 D CA -0.182 53.816 54.000 -0.004 0.000 0.823 459 D CB 0.571 41.354 40.800 -0.027 0.000 1.353 459 D HN -0.020 nan 8.370 nan 0.000 0.447 460 G N -0.550 107.854 108.800 -0.660 0.000 2.422 460 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 460 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 460 G C 0.959 175.536 174.900 -0.538 0.000 1.146 460 G CA 1.057 45.431 45.100 -1.211 0.000 0.769 460 G HN 0.557 nan 8.290 nan 0.000 0.547 461 D N 0.675 120.900 120.400 -0.293 0.000 2.097 461 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 461 D C 2.992 179.206 176.300 -0.143 0.000 0.984 461 D CA 1.591 55.487 54.000 -0.174 0.000 0.826 461 D CB -0.105 40.626 40.800 -0.115 0.000 0.973 461 D HN 0.409 nan 8.370 nan 0.000 0.460 462 S N -0.303 115.318 115.700 -0.131 0.000 2.402 462 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 462 S C 2.249 176.805 174.600 -0.073 0.000 1.021 462 S CA 1.294 59.442 58.200 -0.087 0.000 0.974 462 S CB -0.770 62.388 63.200 -0.070 0.000 0.800 462 S HN 0.233 nan 8.310 nan 0.000 0.484 463 G N 2.104 110.836 108.800 -0.113 0.000 2.446 463 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 463 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 463 G C 1.370 176.263 174.900 -0.011 0.000 1.168 463 G CA 1.054 46.138 45.100 -0.027 0.000 0.771 463 G HN 0.474 nan 8.290 nan 0.000 0.551 464 L N 0.617 121.791 121.223 -0.082 0.000 2.046 464 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 464 L C 2.729 179.589 176.870 -0.016 0.000 1.077 464 L CA 2.203 57.020 54.840 -0.038 0.000 0.747 464 L CB -0.575 41.442 42.059 -0.071 0.000 0.896 464 L HN 0.265 nan 8.230 nan 0.000 0.432 465 R N -1.132 119.348 120.500 -0.034 0.000 2.073 465 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 465 R C 2.069 178.368 176.300 -0.003 0.000 1.134 465 R CA 1.891 57.975 56.100 -0.026 0.000 0.952 465 R CB -0.327 29.948 30.300 -0.041 0.000 0.850 465 R HN 0.339 nan 8.270 nan 0.000 0.433 466 V N 1.066 120.986 119.914 0.010 0.000 2.427 466 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 466 V C 2.458 178.579 176.094 0.045 0.000 1.051 466 V CA 1.813 64.131 62.300 0.030 0.000 1.048 466 V CB -0.568 31.288 31.823 0.056 0.000 0.666 466 V HN 0.555 nan 8.190 nan 0.000 0.456 467 A N -0.202 122.653 122.820 0.059 0.000 1.877 467 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 467 A C 2.376 180.003 177.584 0.071 0.000 1.186 467 A CA 2.067 54.146 52.037 0.071 0.000 0.620 467 A CB -0.654 18.397 19.000 0.085 0.000 0.822 467 A HN 0.337 nan 8.150 nan 0.000 0.443 468 V N -0.056 119.894 119.914 0.061 0.000 2.427 468 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 468 V C 2.487 178.645 176.094 0.105 0.000 1.051 468 V CA 2.269 64.617 62.300 0.080 0.000 1.048 468 V CB -0.673 31.183 31.823 0.056 0.000 0.666 468 V HN 0.781 nan 8.190 nan 0.000 0.456 469 E N 0.228 120.469 120.200 0.068 0.000 2.150 469 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 469 E C 2.212 178.888 176.600 0.127 0.000 0.985 469 E CA 1.149 57.597 56.400 0.080 0.000 0.814 469 E CB -0.200 29.509 29.700 0.015 0.000 0.752 469 E HN 0.574 nan 8.360 nan 0.000 0.466 470 A N 0.642 123.515 122.820 0.088 0.000 1.930 470 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 470 A C 2.024 179.674 177.584 0.109 0.000 1.175 470 A CA 0.885 52.970 52.037 0.080 0.000 0.627 470 A CB -0.445 18.577 19.000 0.036 0.000 0.815 470 A HN 0.293 nan 8.150 nan 0.000 0.443 471 L N -1.804 119.488 121.223 0.116 0.000 2.083 471 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 471 L C 2.288 179.227 176.870 0.116 0.000 1.083 471 L CA 1.768 56.674 54.840 0.110 0.000 0.752 471 L CB -1.413 40.712 42.059 0.109 0.000 0.899 471 L HN 0.604 nan 8.230 nan 0.000 0.433 472 Y N 0.543 120.864 120.300 0.035 0.000 2.145 472 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 472 Y C 2.424 178.328 175.900 0.007 0.000 1.145 472 Y CA 1.960 60.074 58.100 0.022 0.000 1.148 472 Y CB -0.059 38.415 38.460 0.024 0.000 0.981 472 Y HN 0.253 nan 8.280 nan 0.000 0.507 473 D N -0.111 120.393 120.400 0.174 0.000 2.144 473 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 473 D C 2.242 178.533 176.300 -0.014 0.000 0.984 473 D CA 1.313 55.359 54.000 0.077 0.000 0.834 473 D CB -0.423 40.449 40.800 0.120 0.000 0.955 473 D HN 0.495 nan 8.370 nan 0.000 0.465 474 A N 1.181 124.030 122.820 0.049 0.000 1.902 474 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 474 A C 2.334 179.888 177.584 -0.051 0.000 1.181 474 A CA 2.216 54.301 52.037 0.081 0.000 0.623 474 A CB -0.636 18.443 19.000 0.131 0.000 0.818 474 A HN 0.241 nan 8.150 nan 0.000 0.443 475 A N -0.449 122.308 122.820 -0.105 0.000 1.969 475 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 475 A C 1.837 179.274 177.584 -0.244 0.000 1.169 475 A CA 1.993 53.932 52.037 -0.164 0.000 0.635 475 A CB -0.593 18.291 19.000 -0.194 0.000 0.810 475 A HN 0.477 nan 8.150 nan 0.000 0.445 476 D N -0.209 120.003 120.400 -0.313 0.000 2.178 476 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 476 D C 0.873 176.994 176.300 -0.300 0.000 0.980 476 D CA 1.426 55.244 54.000 -0.305 0.000 0.842 476 D CB -0.033 40.610 40.800 -0.262 0.000 0.948 476 D HN 0.409 nan 8.370 nan 0.000 0.472 477 D N -0.989 119.153 120.400 -0.431 0.000 2.417 477 D HA 0.048 4.688 4.640 -0.000 0.000 0.207 477 D C -0.356 175.562 176.300 -0.635 0.000 1.075 477 D CA 0.069 53.641 54.000 -0.712 0.000 0.851 477 D CB 0.526 40.470 40.800 -1.427 0.000 0.976 477 D HN 0.185 nan 8.370 nan 0.000 0.505 478 D N -0.057 120.142 120.400 -0.334 0.000 2.471 478 D HA 0.081 4.721 4.640 -0.000 0.000 0.245 478 D C 1.127 177.396 176.300 -0.052 0.000 1.116 478 D CA -0.442 53.518 54.000 -0.067 0.000 0.853 478 D CB 1.486 42.377 40.800 0.152 0.000 1.123 478 D HN -0.192 nan 8.370 nan 0.000 0.540 479 S N 2.483 118.161 115.700 -0.037 0.000 2.474 479 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 479 S C 1.718 176.308 174.600 -0.018 0.000 0.997 479 S CA 0.604 58.782 58.200 -0.037 0.000 0.949 479 S CB -0.079 63.103 63.200 -0.030 0.000 0.766 479 S HN 0.443 nan 8.310 nan 0.000 0.517 480 A N 0.666 123.490 122.820 0.007 0.000 2.251 480 A HA 0.351 4.671 4.320 -0.000 0.000 0.209 480 A C 0.837 178.429 177.584 0.013 0.000 1.187 480 A CA 0.186 52.231 52.037 0.014 0.000 0.823 480 A CB -0.212 18.805 19.000 0.029 0.000 0.846 480 A HN 0.439 nan 8.150 nan 0.000 0.486 481 T N 0.242 114.800 114.554 0.006 0.000 2.797 481 T HA 0.537 4.887 4.350 -0.000 0.000 0.279 481 T C 0.256 174.938 174.700 -0.030 0.000 0.991 481 T CA -0.045 62.057 62.100 0.003 0.000 0.979 481 T CB 1.602 70.484 68.868 0.024 0.000 0.943 481 T HN 0.306 nan 8.240 nan 0.000 0.444 482 G N 1.379 110.162 108.800 -0.028 0.000 2.338 482 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 482 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 482 G C 0.396 175.260 174.900 -0.060 0.000 1.140 482 G CA -0.593 44.477 45.100 -0.050 0.000 0.860 482 G HN 0.866 nan 8.290 nan 0.000 0.470 483 G N 1.435 110.176 108.800 -0.098 0.000 2.557 483 G HA2 0.570 4.530 3.960 -0.000 0.000 0.292 483 G HA3 0.570 4.530 3.960 -0.000 0.000 0.292 483 G C -2.396 172.466 174.900 -0.062 0.000 1.237 483 G CA -1.087 43.950 45.100 -0.105 0.000 0.978 483 G HN 0.527 nan 8.290 nan 0.000 0.498 484 P HA 0.108 nan 4.420 nan 0.000 0.264 484 P C -0.810 176.366 177.300 -0.207 0.000 1.193 484 P CA 0.078 63.135 63.100 -0.072 0.000 0.763 484 P CB 0.739 32.553 31.700 0.190 0.000 0.810 485 D N 3.393 123.540 120.400 -0.422 0.000 2.467 485 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 485 D C 0.660 176.733 176.300 -0.377 0.000 1.103 485 D CA -0.341 53.471 54.000 -0.313 0.000 0.886 485 D CB 0.484 41.138 40.800 -0.244 0.000 1.025 485 D HN -0.016 nan 8.370 nan 0.000 0.514 486 L N 3.732 124.844 121.223 -0.185 0.000 2.217 486 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 486 L C 2.374 179.222 176.870 -0.036 0.000 1.107 486 L CA 0.767 55.571 54.840 -0.060 0.000 0.783 486 L CB -0.460 41.624 42.059 0.041 0.000 0.919 486 L HN 0.334 nan 8.230 nan 0.000 0.442 487 V N -0.593 119.290 119.914 -0.052 0.000 2.307 487 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 487 V C 2.519 178.590 176.094 -0.038 0.000 1.045 487 V CA 1.664 63.944 62.300 -0.032 0.000 1.024 487 V CB -0.460 31.343 31.823 -0.033 0.000 0.651 487 V HN 0.398 nan 8.190 nan 0.000 0.449 488 R N -0.244 120.213 120.500 -0.072 0.000 2.246 488 R HA 0.208 4.548 4.340 -0.000 0.000 0.199 488 R C 1.465 177.731 176.300 -0.058 0.000 0.984 488 R CA 0.672 56.734 56.100 -0.062 0.000 1.015 488 R CB 0.050 30.305 30.300 -0.076 0.000 0.930 488 R HN 0.596 nan 8.270 nan 0.000 0.475 489 G N 1.964 110.700 108.800 -0.106 0.000 2.256 489 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.272 489 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.272 489 G C -0.131 174.701 174.900 -0.113 0.000 1.076 489 G CA -0.119 44.964 45.100 -0.029 0.000 0.882 489 G HN 0.215 nan 8.290 nan 0.000 0.497 490 I N -0.497 119.803 120.570 -0.450 0.000 2.433 490 I HA 0.725 4.895 4.170 -0.000 0.000 0.292 490 I C 0.016 175.753 176.117 -0.632 0.000 1.001 490 I CA -1.023 60.093 61.300 -0.307 0.000 1.119 490 I CB 1.287 39.181 38.000 -0.175 0.000 1.289 490 I HN 0.017 nan 8.210 nan 0.000 0.438 491 F N 4.991 124.947 119.950 0.010 0.000 2.640 491 F HA 0.586 5.113 4.527 -0.000 0.000 0.324 491 F C -2.284 173.524 175.800 0.013 0.000 1.077 491 F CA -2.472 55.538 58.000 0.017 0.000 0.965 491 F CB 0.904 39.914 39.000 0.018 0.000 1.351 491 F HN 0.182 nan 8.300 nan 0.000 0.487 492 P HA 0.094 nan 4.420 nan 0.000 0.267 492 P C -0.481 176.885 177.300 0.110 0.000 1.201 492 P CA -0.118 63.057 63.100 0.125 0.000 0.775 492 P CB 0.353 32.127 31.700 0.124 0.000 0.854 493 T N -1.185 113.407 114.554 0.062 0.000 2.943 493 T HA 0.805 5.155 4.350 -0.000 0.000 0.284 493 T C -0.539 174.183 174.700 0.037 0.000 1.015 493 T CA -0.784 61.339 62.100 0.038 0.000 1.042 493 T CB 1.459 70.327 68.868 0.001 0.000 1.055 493 T HN 0.470 nan 8.240 nan 0.000 0.500 494 A N 1.049 123.887 122.820 0.030 0.000 2.572 494 A HA 0.725 5.045 4.320 -0.000 0.000 0.295 494 A C -1.190 176.417 177.584 0.038 0.000 1.072 494 A CA -0.809 51.252 52.037 0.040 0.000 0.691 494 A CB 1.805 20.830 19.000 0.041 0.000 1.291 494 A HN 0.894 nan 8.150 nan 0.000 0.404 495 V N 2.427 122.376 119.914 0.059 0.000 2.656 495 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 495 V C -0.506 175.643 176.094 0.091 0.000 1.051 495 V CA -0.379 61.960 62.300 0.065 0.000 0.893 495 V CB 1.775 33.643 31.823 0.076 0.000 0.999 495 V HN 0.768 nan 8.190 nan 0.000 0.426 496 I N 5.150 125.771 120.570 0.084 0.000 2.441 496 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 496 I C -0.899 175.288 176.117 0.117 0.000 0.994 496 I CA -0.550 60.829 61.300 0.130 0.000 1.144 496 I CB 1.957 40.020 38.000 0.105 0.000 1.314 496 I HN 0.462 nan 8.210 nan 0.000 0.445 497 I N 5.440 126.105 120.570 0.158 0.000 2.447 497 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 497 I C -1.007 175.144 176.117 0.058 0.000 1.023 497 I CA -0.534 60.827 61.300 0.103 0.000 1.083 497 I CB 1.763 39.858 38.000 0.159 0.000 1.245 497 I HN 0.538 nan 8.210 nan 0.000 0.434 498 D N 4.704 125.039 120.400 -0.109 0.000 2.904 498 D HA 0.461 5.101 4.640 -0.000 0.000 0.290 498 D C 0.906 176.708 176.300 -0.830 0.000 1.180 498 D CA -0.484 53.265 54.000 -0.418 0.000 1.065 498 D CB 0.644 41.358 40.800 -0.143 0.000 1.386 498 D HN 0.342 nan 8.370 nan 0.000 0.599 499 A N -0.628 121.669 122.820 -0.873 0.000 2.024 499 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 499 A C 1.214 178.757 177.584 -0.069 0.000 1.164 499 A CA 1.640 53.347 52.037 -0.551 0.000 0.643 499 A CB -0.767 18.124 19.000 -0.182 0.000 0.806 499 A HN 0.509 nan 8.150 nan 0.000 0.451 500 D N -0.765 119.576 120.400 -0.098 0.000 2.340 500 D HA 0.348 4.988 4.640 -0.000 0.000 0.220 500 D C 1.088 177.301 176.300 -0.146 0.000 1.039 500 D CA 1.238 55.208 54.000 -0.049 0.000 0.866 500 D CB 0.122 40.893 40.800 -0.048 0.000 0.913 500 D HN 0.617 nan 8.370 nan 0.000 0.523 501 G N 0.443 109.094 108.800 -0.249 0.000 2.592 501 G HA2 0.097 4.057 3.960 -0.000 0.000 0.684 501 G HA3 0.097 4.057 3.960 -0.000 0.000 0.684 501 G C -0.598 174.139 174.900 -0.271 0.000 1.291 501 G CA -0.517 44.235 45.100 -0.581 0.000 0.891 501 G HN 0.340 nan 8.290 nan 0.000 0.544 502 A N -0.672 121.999 122.820 -0.249 0.000 2.366 502 A HA 0.855 5.175 4.320 -0.000 0.000 0.272 502 A C 0.658 178.207 177.584 -0.058 0.000 1.135 502 A CA 0.461 52.451 52.037 -0.079 0.000 0.804 502 A CB 0.552 19.537 19.000 -0.026 0.000 1.064 502 A HN 2.398 nan 8.150 nan 0.000 0.499 503 V N 0.192 120.095 119.914 -0.018 0.000 2.925 503 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 503 V C -0.840 175.258 176.094 0.007 0.000 1.104 503 V CA -1.183 61.109 62.300 -0.013 0.000 0.954 503 V CB 1.968 33.779 31.823 -0.021 0.000 1.022 503 V HN 0.731 nan 8.190 nan 0.000 0.427 504 D N 2.457 122.859 120.400 0.004 0.000 2.390 504 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 504 D C 0.059 176.360 176.300 0.002 0.000 1.144 504 D CA 0.252 54.256 54.000 0.007 0.000 0.880 504 D CB 1.988 42.790 40.800 0.004 0.000 1.182 504 D HN 0.548 nan 8.370 nan 0.000 0.451 505 V N 4.907 124.823 119.914 0.004 0.000 2.555 505 V HA 0.125 4.245 4.120 -0.000 0.000 0.286 505 V C -1.839 174.247 176.094 -0.014 0.000 1.044 505 V CA -1.300 60.996 62.300 -0.006 0.000 1.026 505 V CB 0.754 32.574 31.823 -0.005 0.000 0.981 505 V HN 0.411 nan 8.190 nan 0.000 0.480 506 P HA 0.064 nan 4.420 nan 0.000 0.268 506 P C 0.915 178.187 177.300 -0.046 0.000 1.204 506 P CA -0.010 63.072 63.100 -0.030 0.000 0.768 506 P CB 0.584 32.262 31.700 -0.036 0.000 0.842 507 E N 2.560 122.740 120.200 -0.035 0.000 2.114 507 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 507 E C 1.522 178.025 176.600 -0.163 0.000 1.008 507 E CA 2.052 58.420 56.400 -0.053 0.000 0.810 507 E CB -0.132 29.575 29.700 0.012 0.000 0.739 507 E HN 0.522 nan 8.360 nan 0.000 0.456 508 S N 0.170 115.794 115.700 -0.128 0.000 2.382 508 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 508 S C 2.088 176.577 174.600 -0.186 0.000 1.027 508 S CA 1.254 59.358 58.200 -0.160 0.000 0.991 508 S CB -0.351 62.793 63.200 -0.093 0.000 0.823 508 S HN 0.279 nan 8.310 nan 0.000 0.469 509 R N 0.672 121.088 120.500 -0.140 0.000 2.090 509 R HA 0.222 4.562 4.340 -0.000 0.000 0.228 509 R C 2.213 178.422 176.300 -0.153 0.000 1.110 509 R CA 1.184 57.210 56.100 -0.124 0.000 0.973 509 R CB -0.326 29.923 30.300 -0.085 0.000 0.869 509 R HN 0.504 nan 8.270 nan 0.000 0.440 510 I N 0.488 120.955 120.570 -0.173 0.000 2.252 510 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 510 I C 2.460 178.377 176.117 -0.334 0.000 1.102 510 I CA 1.120 62.321 61.300 -0.166 0.000 1.385 510 I CB -0.281 37.671 38.000 -0.079 0.000 1.064 510 I HN 0.244 nan 8.210 nan 0.000 0.414 511 A N 0.348 122.754 122.820 -0.690 0.000 1.908 511 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 511 A C 2.319 179.645 177.584 -0.430 0.000 1.181 511 A CA 2.089 53.443 52.037 -1.140 0.000 0.627 511 A CB -0.675 17.568 19.000 -1.262 0.000 0.818 511 A HN 0.511 nan 8.150 nan 0.000 0.445 512 E N -0.691 119.341 120.200 -0.280 0.000 2.051 512 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 512 E C 1.825 178.358 176.600 -0.112 0.000 0.991 512 E CA 1.200 57.508 56.400 -0.152 0.000 0.799 512 E CB -0.161 29.465 29.700 -0.123 0.000 0.748 512 E HN 0.355 nan 8.360 nan 0.000 0.449 513 L N 0.981 122.137 121.223 -0.112 0.000 2.042 513 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 513 L C 2.495 179.327 176.870 -0.063 0.000 1.076 513 L CA 2.045 56.839 54.840 -0.078 0.000 0.749 513 L CB -1.402 40.619 42.059 -0.063 0.000 0.893 513 L HN 0.232 nan 8.230 nan 0.000 0.432 514 A N -0.848 121.953 122.820 -0.032 0.000 1.902 514 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 514 A C 2.492 180.082 177.584 0.011 0.000 1.181 514 A CA 1.675 53.742 52.037 0.050 0.000 0.623 514 A CB -0.455 18.702 19.000 0.262 0.000 0.818 514 A HN 0.352 nan 8.150 nan 0.000 0.443 515 R N -0.640 119.866 120.500 0.010 0.000 2.096 515 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 515 R C 2.478 178.754 176.300 -0.040 0.000 1.127 515 R CA 1.185 57.288 56.100 0.006 0.000 0.968 515 R CB -0.421 29.883 30.300 0.005 0.000 0.861 515 R HN 0.525 nan 8.270 nan 0.000 0.440 516 A N 1.076 123.860 122.820 -0.060 0.000 1.877 516 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 516 A C 2.126 179.647 177.584 -0.105 0.000 1.186 516 A CA 1.241 53.236 52.037 -0.071 0.000 0.620 516 A CB -0.499 18.461 19.000 -0.068 0.000 0.822 516 A HN 0.185 nan 8.150 nan 0.000 0.443 517 I N -0.282 120.194 120.570 -0.156 0.000 2.163 517 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 517 I C 2.358 178.291 176.117 -0.307 0.000 1.085 517 I CA 1.517 62.656 61.300 -0.268 0.000 1.347 517 I CB -0.355 37.395 38.000 -0.416 0.000 1.044 517 I HN 0.320 nan 8.210 nan 0.000 0.408 518 I N 0.473 120.887 120.570 -0.260 0.000 2.179 518 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 518 I C 2.498 178.574 176.117 -0.068 0.000 1.088 518 I CA 1.617 62.834 61.300 -0.139 0.000 1.357 518 I CB -0.405 37.588 38.000 -0.011 0.000 1.051 518 I HN 0.251 nan 8.210 nan 0.000 0.409 519 E N 0.149 120.316 120.200 -0.055 0.000 2.085 519 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 519 E C 2.251 178.827 176.600 -0.040 0.000 0.994 519 E CA 1.640 58.019 56.400 -0.034 0.000 0.801 519 E CB -0.162 29.521 29.700 -0.029 0.000 0.743 519 E HN 0.354 nan 8.360 nan 0.000 0.453 520 S N 0.466 116.129 115.700 -0.062 0.000 2.400 520 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 520 S C 1.769 176.342 174.600 -0.045 0.000 1.025 520 S CA 1.059 59.226 58.200 -0.055 0.000 0.993 520 S CB -0.047 63.110 63.200 -0.072 0.000 0.808 520 S HN 0.168 nan 8.310 nan 0.000 0.478 521 R N 0.633 121.102 120.500 -0.052 0.000 2.280 521 R HA 0.283 4.623 4.340 -0.000 0.000 0.195 521 R C 0.827 177.128 176.300 0.002 0.000 0.935 521 R CA 0.066 56.154 56.100 -0.020 0.000 1.033 521 R CB 0.004 30.298 30.300 -0.009 0.000 0.964 521 R HN 0.273 nan 8.270 nan 0.000 0.489 522 S N 0.000 115.698 115.700 -0.003 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.204 58.200 0.006 0.000 1.107 522 S CB 0.000 63.204 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517