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_J DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAAMQGLLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.724 174.700 0.041 0.000 1.109 302 T CA 0.000 62.126 62.100 0.044 0.000 1.349 302 T CB 0.000 68.905 68.868 0.062 0.000 0.612 303 I N 2.525 123.121 120.570 0.043 0.000 2.498 303 I HA 0.707 4.877 4.170 0.000 0.000 0.290 303 I C -0.297 175.857 176.117 0.061 0.000 1.032 303 I CA -0.926 60.402 61.300 0.046 0.000 1.073 303 I CB 2.058 40.080 38.000 0.037 0.000 1.251 303 I HN 0.581 nan 8.210 nan 0.000 0.426 304 V N 2.622 122.578 119.914 0.071 0.000 2.960 304 V HA 1.054 5.174 4.120 0.000 0.000 0.315 304 V C -0.592 175.562 176.094 0.100 0.000 1.087 304 V CA -0.698 61.656 62.300 0.089 0.000 0.982 304 V CB 1.753 33.630 31.823 0.090 0.000 1.039 304 V HN 0.876 nan 8.190 nan 0.000 0.437 305 A N 3.621 126.513 122.820 0.119 0.000 2.517 305 A HA 0.926 5.247 4.320 0.000 0.000 0.297 305 A C -1.190 176.489 177.584 0.158 0.000 1.050 305 A CA -0.494 51.622 52.037 0.132 0.000 0.694 305 A CB 1.618 20.689 19.000 0.119 0.000 1.277 305 A HN 2.244 nan 8.150 nan 0.000 0.400 306 L N -1.100 120.237 121.223 0.190 0.000 2.466 306 L HA 0.772 5.113 4.340 0.000 0.000 0.258 306 L C -0.727 176.308 176.870 0.276 0.000 0.973 306 L CA -0.782 54.203 54.840 0.241 0.000 0.826 306 L CB 1.619 43.871 42.059 0.322 0.000 1.372 306 L HN 0.487 nan 8.230 nan 0.000 0.409 307 K N 1.687 122.255 120.400 0.280 0.000 2.205 307 K HA 0.577 4.897 4.320 0.000 0.000 0.279 307 K C -1.333 175.482 176.600 0.357 0.000 1.027 307 K CA -0.455 55.967 56.287 0.226 0.000 0.932 307 K CB 1.127 33.715 32.500 0.147 0.000 1.032 307 K HN 0.722 nan 8.250 nan 0.000 0.466 308 Y N -0.176 120.225 120.300 0.168 0.000 2.633 308 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 308 Y C -2.901 173.050 175.900 0.086 0.000 1.045 308 Y CA -3.722 54.440 58.100 0.103 0.000 1.098 308 Y CB 0.374 38.879 38.460 0.076 0.000 1.296 308 Y HN 0.377 nan 8.280 nan 0.000 0.494 309 P HA 0.251 nan 4.420 nan 0.000 0.269 309 P C 0.491 177.868 177.300 0.128 0.000 1.252 309 P CA 1.853 65.034 63.100 0.135 0.000 0.780 309 P CB 0.630 32.411 31.700 0.135 0.000 0.829 310 G N 2.259 111.051 108.800 -0.013 0.000 2.179 310 G HA2 0.036 3.996 3.960 0.000 0.000 0.220 310 G HA3 0.036 3.996 3.960 0.000 0.000 0.220 310 G C 0.333 175.160 174.900 -0.121 0.000 0.990 310 G CA -0.325 44.794 45.100 0.032 0.000 0.646 310 G HN 0.925 nan 8.290 nan 0.000 0.517 311 G N -2.231 106.184 108.800 -0.642 0.000 2.428 311 G HA2 0.678 4.638 3.960 0.000 0.000 0.305 311 G HA3 0.678 4.638 3.960 0.000 0.000 0.305 311 G C -1.519 172.947 174.900 -0.724 0.000 1.260 311 G CA 0.420 45.110 45.100 -0.684 0.000 0.853 311 G HN 1.567 nan 8.290 nan 0.000 0.480 312 V N -1.219 118.515 119.914 -0.300 0.000 3.087 312 V HA 0.829 4.949 4.120 0.000 0.000 0.306 312 V C -1.326 174.923 176.094 0.258 0.000 1.187 312 V CA -0.538 61.781 62.300 0.032 0.000 0.999 312 V CB 1.957 33.823 31.823 0.071 0.000 1.049 312 V HN 1.541 nan 8.190 nan 0.000 0.431 313 V N 6.804 126.892 119.914 0.290 0.000 2.789 313 V HA 0.768 4.888 4.120 0.000 0.000 0.311 313 V C -0.818 175.380 176.094 0.173 0.000 1.073 313 V CA -0.478 61.968 62.300 0.243 0.000 0.921 313 V CB 1.914 33.882 31.823 0.242 0.000 1.009 313 V HN 1.033 nan 8.190 nan 0.000 0.426 314 M N 5.916 125.596 119.600 0.133 0.000 2.457 314 M HA 0.902 5.382 4.480 0.000 0.000 0.300 314 M C -1.048 175.298 176.300 0.078 0.000 1.141 314 M CA -0.349 55.015 55.300 0.107 0.000 0.901 314 M CB 1.983 34.644 32.600 0.103 0.000 1.687 314 M HN 0.965 nan 8.290 nan 0.000 0.449 315 A N 2.576 125.438 122.820 0.069 0.000 2.572 315 A HA 0.971 5.291 4.320 0.000 0.000 0.295 315 A C -1.011 176.599 177.584 0.043 0.000 1.072 315 A CA -0.389 51.679 52.037 0.051 0.000 0.691 315 A CB 1.912 20.949 19.000 0.062 0.000 1.291 315 A HN 0.989 nan 8.150 nan 0.000 0.404 316 G N 0.504 109.321 108.800 0.027 0.000 2.690 316 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 316 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 316 G C -1.053 173.859 174.900 0.021 0.000 1.399 316 G CA -0.128 44.985 45.100 0.022 0.000 0.890 316 G HN 0.934 nan 8.290 nan 0.000 0.485 317 D N -0.542 119.871 120.400 0.022 0.000 2.414 317 D HA 0.213 4.853 4.640 0.000 0.000 0.259 317 D C 0.116 176.419 176.300 0.005 0.000 1.269 317 D CA -0.463 53.548 54.000 0.018 0.000 1.028 317 D CB 1.246 42.054 40.800 0.013 0.000 1.093 317 D HN 0.249 nan 8.370 nan 0.000 0.545 318 R N -0.836 119.662 120.500 -0.003 0.000 2.508 318 R HA 0.169 4.509 4.340 0.000 0.000 0.300 318 R C 0.718 177.013 176.300 -0.009 0.000 0.970 318 R CA -0.454 55.641 56.100 -0.007 0.000 1.102 318 R CB -0.022 30.269 30.300 -0.016 0.000 1.246 318 R HN 0.464 nan 8.270 nan 0.000 0.539 319 R N 0.815 121.310 120.500 -0.010 0.000 2.560 319 R HA 0.297 4.637 4.340 0.000 0.000 0.270 319 R C -0.605 175.696 176.300 0.001 0.000 1.074 319 R CA 0.091 56.185 56.100 -0.010 0.000 1.140 319 R CB 0.910 31.201 30.300 -0.016 0.000 1.073 319 R HN -0.038 nan 8.270 nan 0.000 0.527 320 S N 1.024 116.725 115.700 0.001 0.000 2.614 320 S HA 0.392 4.862 4.470 0.000 0.000 0.275 320 S C -1.425 173.177 174.600 0.004 0.000 1.161 320 S CA -0.625 57.580 58.200 0.008 0.000 0.969 320 S CB 1.351 64.559 63.200 0.013 0.000 1.059 320 S HN 0.730 nan 8.310 nan 0.000 0.482 321 T N 1.931 116.489 114.554 0.006 0.000 2.893 321 T HA 0.652 5.002 4.350 0.000 0.000 0.291 321 T C -0.778 173.926 174.700 0.006 0.000 1.028 321 T CA -0.761 61.341 62.100 0.003 0.000 0.995 321 T CB 1.791 70.660 68.868 0.002 0.000 1.051 321 T HN 0.466 nan 8.240 nan 0.000 0.470 322 Q N 0.973 120.775 119.800 0.004 0.000 2.700 322 Q HA 0.543 4.883 4.340 0.000 0.000 0.249 322 Q C 0.851 176.854 176.000 0.004 0.000 1.033 322 Q CA 0.893 56.700 55.803 0.005 0.000 0.804 322 Q CB 0.126 28.867 28.738 0.005 0.000 1.164 322 Q HN 1.341 nan 8.270 nan 0.000 0.500 323 G N 2.434 111.237 108.800 0.005 0.000 2.609 323 G HA2 -0.382 3.578 3.960 0.000 0.000 0.288 323 G HA3 -0.382 3.578 3.960 0.000 0.000 0.288 323 G C 0.715 175.616 174.900 0.003 0.000 1.211 323 G CA 0.280 45.382 45.100 0.004 0.000 0.963 323 G HN 0.520 nan 8.290 nan 0.000 0.541 324 N N 0.847 119.547 118.700 0.000 0.000 2.405 324 N HA 0.191 4.931 4.740 0.000 0.000 0.175 324 N C 1.202 176.709 175.510 -0.005 0.000 1.051 324 N CA 0.451 53.500 53.050 -0.002 0.000 0.899 324 N CB -0.050 38.435 38.487 -0.003 0.000 1.000 324 N HN 0.572 nan 8.380 nan 0.000 0.451 325 M N 1.212 120.810 119.600 -0.003 0.000 2.219 325 M HA 0.174 4.655 4.480 0.000 0.000 0.353 325 M C 0.063 176.360 176.300 -0.005 0.000 1.304 325 M CA 0.161 55.459 55.300 -0.005 0.000 1.115 325 M CB 1.051 33.649 32.600 -0.003 0.000 1.664 325 M HN -0.157 nan 8.290 nan 0.000 0.459 326 I N 2.770 123.335 120.570 -0.008 0.000 2.421 326 I HA -0.017 4.153 4.170 0.000 0.000 0.291 326 I C 1.141 177.255 176.117 -0.006 0.000 1.089 326 I CA 0.097 61.391 61.300 -0.010 0.000 1.354 326 I CB 0.807 38.797 38.000 -0.016 0.000 1.413 326 I HN 0.848 nan 8.210 nan 0.000 0.513 327 S N 3.611 119.310 115.700 -0.003 0.000 2.511 327 S HA 0.318 4.788 4.470 0.000 0.000 0.214 327 S C 0.613 175.214 174.600 0.002 0.000 0.997 327 S CA -0.043 58.158 58.200 0.001 0.000 0.908 327 S CB 0.580 63.782 63.200 0.005 0.000 0.803 327 S HN 0.710 nan 8.310 nan 0.000 0.504 328 G N 0.076 108.876 108.800 0.000 0.000 2.759 328 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 328 G HA3 0.592 4.552 3.960 0.000 0.000 0.297 328 G C -0.379 174.518 174.900 -0.006 0.000 1.434 328 G CA -0.930 44.171 45.100 0.002 0.000 0.980 328 G HN 0.109 nan 8.290 nan 0.000 0.531 329 R N -0.277 120.216 120.500 -0.010 0.000 2.521 329 R HA 0.163 4.503 4.340 0.000 0.000 0.289 329 R C 0.229 176.515 176.300 -0.023 0.000 0.936 329 R CA 0.650 56.735 56.100 -0.024 0.000 1.089 329 R CB 0.976 31.256 30.300 -0.034 0.000 1.348 329 R HN 0.633 nan 8.270 nan 0.000 0.536 330 D N -0.559 119.837 120.400 -0.007 0.000 2.535 330 D HA 0.074 4.714 4.640 0.000 0.000 0.229 330 D C -0.225 176.085 176.300 0.016 0.000 1.238 330 D CA -0.287 53.714 54.000 0.002 0.000 0.824 330 D CB 0.595 41.401 40.800 0.008 0.000 1.045 330 D HN -0.241 nan 8.370 nan 0.000 0.500 331 V N 1.375 121.299 119.914 0.016 0.000 2.529 331 V HA 0.080 4.200 4.120 0.000 0.000 0.292 331 V C 0.778 176.882 176.094 0.016 0.000 1.028 331 V CA -0.095 62.223 62.300 0.031 0.000 1.074 331 V CB 0.351 32.193 31.823 0.031 0.000 0.958 331 V HN 0.224 nan 8.190 nan 0.000 0.481 332 R N 4.316 124.833 120.500 0.027 0.000 2.221 332 R HA 0.363 4.703 4.340 0.000 0.000 0.327 332 R C 0.329 176.562 176.300 -0.112 0.000 1.033 332 R CA -0.399 55.648 56.100 -0.088 0.000 0.887 332 R CB 1.223 31.449 30.300 -0.123 0.000 1.057 332 R HN 0.646 nan 8.270 nan 0.000 0.455 333 K N 0.938 121.238 120.400 -0.166 0.000 2.373 333 K HA 0.169 4.489 4.320 0.000 0.000 0.200 333 K C -0.190 176.325 176.600 -0.141 0.000 1.054 333 K CA 0.149 56.395 56.287 -0.069 0.000 1.065 333 K CB 1.280 33.774 32.500 -0.010 0.000 0.886 333 K HN 0.194 nan 8.250 nan 0.000 0.546 334 V N 2.039 121.748 119.914 -0.343 0.000 2.409 334 V HA 0.351 4.472 4.120 0.000 0.000 0.291 334 V C -1.230 174.583 176.094 -0.469 0.000 1.020 334 V CA -0.807 61.349 62.300 -0.240 0.000 0.848 334 V CB 0.630 32.388 31.823 -0.109 0.000 0.990 334 V HN 0.041 nan 8.190 nan 0.000 0.430 335 Y N 3.562 123.906 120.300 0.073 0.000 2.462 335 Y HA 0.579 5.129 4.550 0.000 0.000 0.346 335 Y C 0.231 176.184 175.900 0.088 0.000 0.976 335 Y CA -0.996 57.150 58.100 0.075 0.000 1.044 335 Y CB 1.877 40.385 38.460 0.080 0.000 1.230 335 Y HN 0.465 nan 8.280 nan 0.000 0.455 336 I N 2.760 123.470 120.570 0.234 0.000 2.452 336 I HA 0.031 4.202 4.170 0.000 0.000 0.287 336 I C 0.963 177.184 176.117 0.173 0.000 1.079 336 I CA 0.345 61.741 61.300 0.161 0.000 1.387 336 I CB 0.987 39.048 38.000 0.101 0.000 1.404 336 I HN 0.857 nan 8.210 nan 0.000 0.522 337 T N 0.345 115.002 114.554 0.171 0.000 3.037 337 T HA 0.113 4.463 4.350 0.000 0.000 0.252 337 T C 0.163 174.890 174.700 0.045 0.000 1.073 337 T CA 0.046 62.231 62.100 0.142 0.000 1.091 337 T CB 0.030 69.059 68.868 0.269 0.000 0.935 337 T HN 0.736 nan 8.240 nan 0.000 0.488 338 D N -0.582 119.853 120.400 0.057 0.000 2.779 338 D HA 0.161 4.802 4.640 0.000 0.000 0.331 338 D C -0.409 175.900 176.300 0.015 0.000 1.331 338 D CA -0.583 53.435 54.000 0.030 0.000 0.866 338 D CB 0.246 41.060 40.800 0.022 0.000 1.409 338 D HN -0.234 nan 8.370 nan 0.000 0.486 339 D N -1.110 119.278 120.400 -0.020 0.000 2.228 339 D HA -0.131 4.510 4.640 0.000 0.000 0.203 339 D C 0.335 176.357 176.300 -0.463 0.000 0.988 339 D CA 1.508 55.379 54.000 -0.216 0.000 0.864 339 D CB -0.006 40.658 40.800 -0.227 0.000 0.928 339 D HN 0.370 nan 8.370 nan 0.000 0.469 340 Y N -0.882 119.467 120.300 0.081 0.000 2.707 340 Y HA 0.184 4.734 4.550 0.000 0.000 0.249 340 Y C 0.382 176.388 175.900 0.177 0.000 1.166 340 Y CA -0.363 57.809 58.100 0.120 0.000 1.184 340 Y CB 0.694 39.235 38.460 0.134 0.000 1.240 340 Y HN -0.196 nan 8.280 nan 0.000 0.547 341 T N -1.808 112.894 114.554 0.247 0.000 2.883 341 T HA 0.923 5.273 4.350 0.000 0.000 0.301 341 T C -0.836 173.995 174.700 0.218 0.000 1.158 341 T CA -0.869 61.396 62.100 0.276 0.000 1.007 341 T CB 2.247 71.305 68.868 0.316 0.000 1.186 341 T HN 0.073 nan 8.240 nan 0.000 0.499 342 A N 1.382 124.341 122.820 0.231 0.000 2.520 342 A HA 0.878 5.198 4.320 0.000 0.000 0.298 342 A C -0.167 177.536 177.584 0.199 0.000 1.051 342 A CA -0.720 51.436 52.037 0.199 0.000 0.690 342 A CB 1.533 20.623 19.000 0.150 0.000 1.281 342 A HN 1.573 nan 8.150 nan 0.000 0.402 343 T N -0.709 113.961 114.554 0.194 0.000 2.863 343 T HA 0.793 5.144 4.350 0.000 0.000 0.285 343 T C 0.012 174.781 174.700 0.114 0.000 1.009 343 T CA -0.129 62.051 62.100 0.134 0.000 0.989 343 T CB 1.804 70.724 68.868 0.086 0.000 1.004 343 T HN 1.688 nan 8.240 nan 0.000 0.455 344 G N 1.882 110.720 108.800 0.064 0.000 2.530 344 G HA2 0.648 4.608 3.960 0.000 0.000 0.316 344 G HA3 0.648 4.608 3.960 0.000 0.000 0.316 344 G C -1.248 173.655 174.900 0.004 0.000 1.298 344 G CA -0.831 44.294 45.100 0.042 0.000 0.948 344 G HN 0.753 nan 8.290 nan 0.000 0.486 345 I N 1.415 121.986 120.570 0.002 0.000 2.465 345 I HA 0.483 4.653 4.170 0.000 0.000 0.291 345 I C 0.661 176.763 176.117 -0.025 0.000 1.014 345 I CA -0.776 60.489 61.300 -0.059 0.000 1.093 345 I CB 2.331 40.264 38.000 -0.112 0.000 1.267 345 I HN 0.572 nan 8.210 nan 0.000 0.431 346 A N 4.836 127.633 122.820 -0.038 0.000 2.797 346 A HA 0.704 5.024 4.320 0.000 0.000 0.296 346 A C 0.631 178.210 177.584 -0.010 0.000 1.580 346 A CA 0.773 52.802 52.037 -0.014 0.000 1.277 346 A CB -1.128 17.865 19.000 -0.011 0.000 1.101 346 A HN 1.014 nan 8.150 nan 0.000 0.562 347 G N 0.590 109.395 108.800 0.007 0.000 2.539 347 G HA2 0.425 4.386 3.960 0.000 0.000 0.138 347 G HA3 0.425 4.386 3.960 0.000 0.000 0.138 347 G C -0.023 174.894 174.900 0.028 0.000 1.148 347 G CA 0.246 45.355 45.100 0.015 0.000 1.057 347 G HN 0.784 nan 8.290 nan 0.000 0.511 348 T N 0.316 114.891 114.554 0.035 0.000 2.732 348 T HA 0.514 4.864 4.350 0.000 0.000 0.287 348 T C 1.796 176.533 174.700 0.061 0.000 0.993 348 T CA 0.723 62.848 62.100 0.042 0.000 0.966 348 T CB 1.201 70.093 68.868 0.040 0.000 1.047 348 T HN 1.401 nan 8.240 nan 0.000 0.527 349 A N 0.012 122.869 122.820 0.062 0.000 1.929 349 A HA 0.290 4.611 4.320 0.000 0.000 0.216 349 A C 2.398 180.041 177.584 0.100 0.000 1.176 349 A CA 1.338 53.426 52.037 0.084 0.000 0.628 349 A CB -1.209 17.831 19.000 0.066 0.000 0.816 349 A HN 0.975 nan 8.150 nan 0.000 0.444 350 A N -0.941 121.921 122.820 0.070 0.000 1.942 350 A HA 0.259 4.580 4.320 0.000 0.000 0.209 350 A C 1.724 179.347 177.584 0.066 0.000 1.214 350 A CA 1.010 53.080 52.037 0.056 0.000 0.686 350 A CB -0.382 18.640 19.000 0.036 0.000 0.871 350 A HN 0.377 nan 8.150 nan 0.000 0.460 351 V N 0.282 120.240 119.914 0.073 0.000 3.541 351 V HA 0.037 4.158 4.120 0.000 0.000 0.272 351 V C 2.105 178.275 176.094 0.127 0.000 1.215 351 V CA 1.255 63.612 62.300 0.095 0.000 1.176 351 V CB -1.005 30.864 31.823 0.078 0.000 0.854 351 V HN 0.592 nan 8.190 nan 0.000 0.496 352 A N -0.446 122.449 122.820 0.126 0.000 1.970 352 A HA 0.088 4.408 4.320 0.000 0.000 0.204 352 A C 2.132 179.826 177.584 0.185 0.000 1.325 352 A CA 1.059 53.193 52.037 0.162 0.000 0.767 352 A CB -0.240 18.870 19.000 0.183 0.000 0.949 352 A HN 0.202 nan 8.150 nan 0.000 0.481 353 V N 0.480 120.461 119.914 0.112 0.000 2.427 353 V HA -0.176 3.944 4.120 0.000 0.000 0.248 353 V C 2.425 178.470 176.094 -0.081 0.000 1.051 353 V CA 2.480 64.707 62.300 -0.122 0.000 1.048 353 V CB -0.486 31.227 31.823 -0.183 0.000 0.666 353 V HN 0.519 nan 8.190 nan 0.000 0.456 354 E N -0.591 119.610 120.200 0.003 0.000 2.077 354 E HA -0.221 4.130 4.350 0.000 0.000 0.193 354 E C 1.967 178.571 176.600 0.007 0.000 0.989 354 E CA 1.563 57.957 56.400 -0.010 0.000 0.800 354 E CB -0.430 29.270 29.700 0.002 0.000 0.746 354 E HN 0.700 nan 8.360 nan 0.000 0.452 355 F N 1.037 120.968 119.950 -0.031 0.000 2.146 355 F HA -0.166 4.361 4.527 0.000 0.000 0.298 355 F C 2.327 178.128 175.800 0.002 0.000 1.096 355 F CA 1.280 59.264 58.000 -0.027 0.000 1.275 355 F CB -0.061 38.915 39.000 -0.040 0.000 1.008 355 F HN 0.007 nan 8.300 nan 0.000 0.480 356 A N -0.146 122.812 122.820 0.231 0.000 1.898 356 A HA -0.198 4.122 4.320 0.000 0.000 0.216 356 A C 2.210 179.841 177.584 0.080 0.000 1.181 356 A CA 1.660 53.806 52.037 0.182 0.000 0.620 356 A CB -0.732 18.345 19.000 0.128 0.000 0.819 356 A HN 0.377 nan 8.150 nan 0.000 0.442 357 R N -1.000 119.478 120.500 -0.036 0.000 2.081 357 R HA -0.112 4.228 4.340 0.000 0.000 0.235 357 R C 2.041 178.316 176.300 -0.041 0.000 1.131 357 R CA 1.607 57.665 56.100 -0.069 0.000 0.960 357 R CB -0.375 29.861 30.300 -0.106 0.000 0.856 357 R HN 0.436 nan 8.270 nan 0.000 0.436 358 L N -0.148 121.045 121.223 -0.051 0.000 2.056 358 L HA -0.167 4.174 4.340 0.000 0.000 0.207 358 L C 1.961 178.823 176.870 -0.012 0.000 1.078 358 L CA 1.710 56.505 54.840 -0.075 0.000 0.749 358 L CB -0.775 41.186 42.059 -0.164 0.000 0.901 358 L HN 0.214 nan 8.230 nan 0.000 0.433 359 Y N 0.147 120.393 120.300 -0.089 0.000 2.181 359 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 359 Y C 2.363 178.256 175.900 -0.012 0.000 1.146 359 Y CA 1.440 59.515 58.100 -0.041 0.000 1.164 359 Y CB -0.629 37.845 38.460 0.023 0.000 0.982 359 Y HN 0.249 nan 8.280 nan 0.000 0.515 360 A N -0.771 122.033 122.820 -0.028 0.000 1.902 360 A HA -0.138 4.183 4.320 0.000 0.000 0.217 360 A C 2.346 179.875 177.584 -0.091 0.000 1.181 360 A CA 1.995 53.979 52.037 -0.088 0.000 0.623 360 A CB -1.276 17.719 19.000 -0.009 0.000 0.818 360 A HN 0.300 nan 8.150 nan 0.000 0.443 361 V N 0.011 119.887 119.914 -0.062 0.000 2.343 361 V HA -0.242 3.878 4.120 0.000 0.000 0.247 361 V C 2.474 178.549 176.094 -0.031 0.000 1.051 361 V CA 2.133 64.406 62.300 -0.045 0.000 1.036 361 V CB -0.734 31.051 31.823 -0.063 0.000 0.654 361 V HN 0.601 nan 8.190 nan 0.000 0.451 362 E N -0.272 119.885 120.200 -0.071 0.000 2.077 362 E HA -0.212 4.138 4.350 0.000 0.000 0.193 362 E C 2.179 178.776 176.600 -0.006 0.000 0.989 362 E CA 1.192 57.572 56.400 -0.033 0.000 0.800 362 E CB -0.076 29.591 29.700 -0.055 0.000 0.746 362 E HN 0.360 nan 8.360 nan 0.000 0.452 363 L N 0.991 122.123 121.223 -0.151 0.000 2.056 363 L HA -0.165 4.175 4.340 0.000 0.000 0.207 363 L C 2.314 179.192 176.870 0.013 0.000 1.078 363 L CA 1.651 56.413 54.840 -0.129 0.000 0.749 363 L CB -0.618 41.274 42.059 -0.277 0.000 0.901 363 L HN 0.122 nan 8.230 nan 0.000 0.433 364 E N -1.639 118.569 120.200 0.013 0.000 2.150 364 E HA -0.277 4.074 4.350 0.000 0.000 0.193 364 E C 2.194 178.848 176.600 0.091 0.000 0.985 364 E CA 0.879 57.308 56.400 0.048 0.000 0.814 364 E CB 0.004 29.721 29.700 0.029 0.000 0.752 364 E HN 0.546 nan 8.360 nan 0.000 0.466 365 H N -0.872 118.204 119.070 0.010 0.000 2.353 365 H HA -0.195 4.361 4.556 0.000 0.000 0.300 365 H C 1.726 177.076 175.328 0.036 0.000 1.090 365 H CA 2.176 58.232 56.048 0.013 0.000 1.327 365 H CB -0.363 29.403 29.762 0.007 0.000 1.383 365 H HN 0.309 nan 8.280 nan 0.000 0.508 366 Y N 0.917 121.203 120.300 -0.024 0.000 2.200 366 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 366 Y C 2.656 178.511 175.900 -0.075 0.000 1.137 366 Y CA 1.903 59.961 58.100 -0.071 0.000 1.163 366 Y CB -0.066 38.381 38.460 -0.021 0.000 0.988 366 Y HN 0.373 nan 8.280 nan 0.000 0.518 367 E N 0.135 120.424 120.200 0.148 0.000 2.110 367 E HA -0.224 4.126 4.350 0.000 0.000 0.193 367 E C 1.892 178.473 176.600 -0.032 0.000 0.988 367 E CA 1.363 57.816 56.400 0.089 0.000 0.804 367 E CB 0.018 29.774 29.700 0.093 0.000 0.745 367 E HN 0.504 nan 8.360 nan 0.000 0.458 368 K N -0.060 120.294 120.400 -0.077 0.000 2.116 368 K HA -0.019 4.301 4.320 0.000 0.000 0.203 368 K C 2.238 178.735 176.600 -0.171 0.000 1.052 368 K CA 0.602 56.827 56.287 -0.103 0.000 0.952 368 K CB 0.071 32.520 32.500 -0.084 0.000 0.729 368 K HN 0.180 nan 8.250 nan 0.000 0.446 369 L N 0.933 121.988 121.223 -0.280 0.000 2.109 369 L HA -0.119 4.221 4.340 0.000 0.000 0.207 369 L C 1.784 178.478 176.870 -0.293 0.000 1.086 369 L CA 1.013 55.666 54.840 -0.310 0.000 0.760 369 L CB -0.035 41.772 42.059 -0.420 0.000 0.910 369 L HN 0.132 nan 8.230 nan 0.000 0.437 370 E N -0.794 119.183 120.200 -0.372 0.000 2.473 370 E HA 0.125 4.475 4.350 0.000 0.000 0.204 370 E C 1.579 178.092 176.600 -0.144 0.000 0.994 370 E CA 0.776 56.984 56.400 -0.319 0.000 0.945 370 E CB 0.842 30.193 29.700 -0.582 0.000 0.990 370 E HN 0.399 nan 8.360 nan 0.000 0.493 371 G N 1.353 110.093 108.800 -0.101 0.000 2.234 371 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 371 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 371 G C 0.539 175.451 174.900 0.021 0.000 0.987 371 G CA 0.706 45.786 45.100 -0.032 0.000 0.625 371 G HN 0.347 nan 8.290 nan 0.000 0.532 372 V N -3.370 116.578 119.914 0.058 0.000 3.040 372 V HA 0.917 5.037 4.120 0.000 0.000 0.312 372 V C -2.662 173.556 176.094 0.208 0.000 1.115 372 V CA -2.734 59.639 62.300 0.122 0.000 0.998 372 V CB 2.146 34.045 31.823 0.127 0.000 1.042 372 V HN 0.014 nan 8.190 nan 0.000 0.433 373 P HA 0.356 nan 4.420 nan 0.000 0.274 373 P C -0.625 176.753 177.300 0.130 0.000 1.237 373 P CA -0.382 62.821 63.100 0.173 0.000 0.793 373 P CB 0.474 32.249 31.700 0.126 0.000 0.977 374 L N 1.698 122.892 121.223 -0.048 0.000 2.452 374 L HA 0.186 4.526 4.340 0.000 0.000 0.267 374 L C 0.948 177.773 176.870 -0.075 0.000 1.188 374 L CA 0.574 55.251 54.840 -0.273 0.000 0.821 374 L CB -0.321 41.465 42.059 -0.455 0.000 1.102 374 L HN 0.490 nan 8.230 nan 0.000 0.470 375 T N -0.031 114.490 114.554 -0.054 0.000 2.766 375 T HA 0.053 4.403 4.350 0.000 0.000 0.295 375 T C 1.132 175.848 174.700 0.027 0.000 1.024 375 T CA -0.091 62.042 62.100 0.055 0.000 1.018 375 T CB 0.114 69.021 68.868 0.065 0.000 1.002 375 T HN 0.420 nan 8.240 nan 0.000 0.532 376 F N 1.364 121.294 119.950 -0.034 0.000 2.171 376 F HA 0.045 4.572 4.527 0.001 0.000 0.300 376 F C 2.595 178.346 175.800 -0.083 0.000 1.090 376 F CA 1.587 59.558 58.000 -0.048 0.000 1.293 376 F CB -0.963 38.006 39.000 -0.052 0.000 1.013 376 F HN 0.752 nan 8.300 nan 0.000 0.486 377 A N 0.008 122.800 122.820 -0.047 0.000 1.933 377 A HA -0.054 4.266 4.320 0.000 0.000 0.218 377 A C 2.492 179.919 177.584 -0.262 0.000 1.175 377 A CA 1.633 53.562 52.037 -0.181 0.000 0.628 377 A CB -1.734 17.220 19.000 -0.076 0.000 0.814 377 A HN 0.482 nan 8.150 nan 0.000 0.444 378 G N -0.330 108.352 108.800 -0.196 0.000 2.402 378 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 378 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 378 G C 1.652 176.410 174.900 -0.236 0.000 1.162 378 G CA 0.999 45.971 45.100 -0.213 0.000 0.777 378 G HN 0.574 nan 8.290 nan 0.000 0.539 379 K N -0.129 120.112 120.400 -0.265 0.000 2.097 379 K HA 0.050 4.370 4.320 0.000 0.000 0.206 379 K C 2.367 178.862 176.600 -0.174 0.000 1.049 379 K CA 0.773 56.936 56.287 -0.208 0.000 0.933 379 K CB -0.186 32.162 32.500 -0.254 0.000 0.717 379 K HN 0.334 nan 8.250 nan 0.000 0.442 380 I N 1.104 121.437 120.570 -0.396 0.000 2.163 380 I HA -0.274 3.896 4.170 0.000 0.000 0.240 380 I C 2.202 178.155 176.117 -0.274 0.000 1.081 380 I CA 1.031 62.107 61.300 -0.372 0.000 1.353 380 I CB -0.311 37.268 38.000 -0.701 0.000 1.054 380 I HN 0.171 nan 8.210 nan 0.000 0.407 381 N N 0.923 119.429 118.700 -0.323 0.000 2.104 381 N HA -0.188 4.552 4.740 0.000 0.000 0.190 381 N C 1.952 177.428 175.510 -0.057 0.000 1.024 381 N CA 1.381 54.317 53.050 -0.190 0.000 0.853 381 N CB 0.019 38.417 38.487 -0.148 0.000 1.008 381 N HN 0.087 nan 8.380 nan 0.000 0.424 382 R N -0.170 120.308 120.500 -0.037 0.000 2.092 382 R HA -0.068 4.272 4.340 0.000 0.000 0.231 382 R C 1.881 178.221 176.300 0.067 0.000 1.119 382 R CA 0.573 56.694 56.100 0.034 0.000 0.970 382 R CB -0.971 29.360 30.300 0.051 0.000 0.864 382 R HN 0.307 nan 8.270 nan 0.000 0.440 383 L N 0.817 122.059 121.223 0.032 0.000 2.109 383 L HA 0.028 4.369 4.340 0.000 0.000 0.207 383 L C 2.189 178.902 176.870 -0.261 0.000 1.086 383 L CA 1.630 56.321 54.840 -0.248 0.000 0.760 383 L CB -0.669 41.014 42.059 -0.626 0.000 0.910 383 L HN 0.102 nan 8.230 nan 0.000 0.437 384 A N -0.479 122.329 122.820 -0.019 0.000 1.930 384 A HA -0.151 4.169 4.320 0.000 0.000 0.217 384 A C 2.259 179.913 177.584 0.117 0.000 1.175 384 A CA 1.900 54.058 52.037 0.201 0.000 0.627 384 A CB -0.732 18.489 19.000 0.368 0.000 0.815 384 A HN 0.470 nan 8.150 nan 0.000 0.443 385 I N -1.098 119.512 120.570 0.066 0.000 2.252 385 I HA -0.265 3.905 4.170 0.000 0.000 0.245 385 I C 2.740 178.874 176.117 0.028 0.000 1.102 385 I CA 1.332 62.664 61.300 0.053 0.000 1.385 385 I CB -0.244 37.779 38.000 0.039 0.000 1.064 385 I HN 0.339 nan 8.210 nan 0.000 0.414 386 M N -0.055 119.545 119.600 0.000 0.000 2.108 386 M HA -0.213 4.267 4.480 0.000 0.000 0.261 386 M C 2.308 178.640 176.300 0.054 0.000 1.066 386 M CA 1.706 56.980 55.300 -0.043 0.000 1.107 386 M CB -0.130 32.405 32.600 -0.108 0.000 1.356 386 M HN 0.112 nan 8.290 nan 0.000 0.406 387 V N -0.632 119.354 119.914 0.120 0.000 2.453 387 V HA -0.233 3.887 4.120 0.000 0.000 0.247 387 V C 2.202 178.366 176.094 0.116 0.000 1.048 387 V CA 1.666 64.066 62.300 0.166 0.000 1.049 387 V CB -0.774 31.055 31.823 0.010 0.000 0.672 387 V HN 0.452 nan 8.190 nan 0.000 0.457 388 R N 0.461 121.020 120.500 0.098 0.000 2.115 388 R HA -0.086 4.255 4.340 0.000 0.000 0.230 388 R C 2.149 178.485 176.300 0.060 0.000 1.111 388 R CA 1.281 57.432 56.100 0.086 0.000 0.976 388 R CB -0.506 29.850 30.300 0.092 0.000 0.870 388 R HN 0.555 nan 8.270 nan 0.000 0.445 389 G N -0.612 108.215 108.800 0.044 0.000 2.776 389 G HA2 -0.175 3.785 3.960 0.000 0.000 0.209 389 G HA3 -0.175 3.785 3.960 0.000 0.000 0.209 389 G C 0.804 175.717 174.900 0.022 0.000 1.145 389 G CA 0.102 45.214 45.100 0.020 0.000 0.791 389 G HN 0.330 nan 8.290 nan 0.000 0.530 390 N N 0.081 118.812 118.700 0.051 0.000 2.235 390 N HA 0.077 4.817 4.740 0.000 0.000 0.231 390 N C 1.431 176.977 175.510 0.060 0.000 1.177 390 N CA -0.319 52.769 53.050 0.063 0.000 0.874 390 N CB 0.447 39.010 38.487 0.126 0.000 1.097 390 N HN 0.177 nan 8.380 nan 0.000 0.518 391 L N 1.324 122.577 121.223 0.050 0.000 2.109 391 L HA 0.148 4.489 4.340 0.000 0.000 0.207 391 L C 2.243 179.132 176.870 0.032 0.000 1.086 391 L CA 1.564 56.430 54.840 0.043 0.000 0.760 391 L CB -0.544 41.540 42.059 0.042 0.000 0.910 391 L HN 0.113 nan 8.230 nan 0.000 0.437 392 A N -0.433 122.403 122.820 0.027 0.000 1.933 392 A HA -0.043 4.277 4.320 0.000 0.000 0.218 392 A C 2.367 179.963 177.584 0.020 0.000 1.175 392 A CA 1.581 53.630 52.037 0.020 0.000 0.628 392 A CB -1.015 17.994 19.000 0.016 0.000 0.814 392 A HN 0.528 nan 8.150 nan 0.000 0.444 393 A N -0.710 122.124 122.820 0.025 0.000 2.119 393 A HA 0.405 4.726 4.320 0.000 0.000 0.216 393 A C 2.200 179.801 177.584 0.029 0.000 1.152 393 A CA 1.321 53.373 52.037 0.025 0.000 0.708 393 A CB -0.557 18.460 19.000 0.029 0.000 0.805 393 A HN 0.936 nan 8.150 nan 0.000 0.460 394 A N -0.967 121.872 122.820 0.032 0.000 2.167 394 A HA 0.123 4.443 4.320 0.000 0.000 0.214 394 A C 1.878 179.475 177.584 0.021 0.000 1.151 394 A CA 1.002 53.056 52.037 0.029 0.000 0.735 394 A CB -0.328 18.692 19.000 0.034 0.000 0.802 394 A HN 0.400 nan 8.150 nan 0.000 0.467 395 M N -0.451 119.160 119.600 0.019 0.000 2.447 395 M HA -0.023 4.457 4.480 0.000 0.000 0.264 395 M C 1.735 178.043 176.300 0.013 0.000 1.095 395 M CA 0.831 56.140 55.300 0.015 0.000 1.125 395 M CB -0.881 31.727 32.600 0.014 0.000 1.389 395 M HN 0.442 nan 8.290 nan 0.000 0.459 396 Q N -0.301 119.507 119.800 0.014 0.000 2.123 396 Q HA 0.118 4.459 4.340 0.000 0.000 0.196 396 Q C 1.558 177.565 176.000 0.013 0.000 0.958 396 Q CA 1.600 57.411 55.803 0.013 0.000 0.841 396 Q CB 0.150 28.896 28.738 0.013 0.000 0.915 396 Q HN 0.652 nan 8.270 nan 0.000 0.455 397 G N -0.201 108.608 108.800 0.015 0.000 2.870 397 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 397 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 397 G C -0.172 174.739 174.900 0.018 0.000 0.973 397 G CA -0.477 44.632 45.100 0.014 0.000 0.807 397 G HN 0.142 nan 8.290 nan 0.000 0.573 398 L N 1.973 123.210 121.223 0.022 0.000 2.727 398 L HA 0.512 4.852 4.340 0.000 0.000 0.237 398 L C 0.609 177.499 176.870 0.034 0.000 1.370 398 L CA -0.221 54.637 54.840 0.030 0.000 1.248 398 L CB 0.351 42.430 42.059 0.034 0.000 1.556 398 L HN 0.311 nan 8.230 nan 0.000 0.420 399 L N 1.561 122.797 121.223 0.023 0.000 2.319 399 L HA 0.617 4.957 4.340 0.000 0.000 0.280 399 L C 0.304 177.172 176.870 -0.003 0.000 1.099 399 L CA 0.123 54.972 54.840 0.014 0.000 0.828 399 L CB 0.709 42.773 42.059 0.008 0.000 1.150 399 L HN 0.342 nan 8.230 nan 0.000 0.442 400 A N 7.034 129.838 122.820 -0.026 0.000 2.340 400 A HA 0.606 4.927 4.320 0.000 0.000 0.297 400 A C -1.120 176.338 177.584 -0.210 0.000 1.195 400 A CA -0.498 51.468 52.037 -0.118 0.000 0.769 400 A CB 0.514 19.442 19.000 -0.119 0.000 1.163 400 A HN 0.664 nan 8.150 nan 0.000 0.472 401 L N 5.255 126.378 121.223 -0.168 0.000 2.277 401 L HA 0.437 4.777 4.340 0.000 0.000 0.284 401 L C -2.215 174.557 176.870 -0.163 0.000 1.028 401 L CA -1.726 53.039 54.840 -0.126 0.000 0.835 401 L CB 2.001 44.043 42.059 -0.029 0.000 1.215 401 L HN 0.519 nan 8.230 nan 0.000 0.425 402 P HA 0.349 nan 4.420 nan 0.000 0.285 402 P C -1.263 176.071 177.300 0.057 0.000 1.269 402 P CA -0.705 62.263 63.100 -0.220 0.000 0.844 402 P CB 2.591 33.975 31.700 -0.526 0.000 1.094 403 L N 2.555 123.812 121.223 0.057 0.000 2.381 403 L HA 0.537 4.877 4.340 0.000 0.000 0.274 403 L C -1.273 175.681 176.870 0.141 0.000 0.988 403 L CA -0.911 54.014 54.840 0.141 0.000 0.824 403 L CB 1.405 43.520 42.059 0.093 0.000 1.263 403 L HN 0.203 nan 8.230 nan 0.000 0.410 404 L N 5.104 126.458 121.223 0.217 0.000 2.322 404 L HA 0.946 5.286 4.340 0.000 0.000 0.281 404 L C -0.719 176.294 176.870 0.238 0.000 1.014 404 L CA -0.059 54.911 54.840 0.216 0.000 0.815 404 L CB 1.552 43.765 42.059 0.256 0.000 1.247 404 L HN 0.768 nan 8.230 nan 0.000 0.421 405 A N 3.237 126.198 122.820 0.235 0.000 2.355 405 A HA 0.973 5.293 4.320 0.000 0.000 0.317 405 A C -0.296 177.459 177.584 0.285 0.000 1.094 405 A CA 0.142 52.315 52.037 0.227 0.000 0.764 405 A CB 1.376 20.481 19.000 0.174 0.000 1.230 405 A HN 1.042 nan 8.150 nan 0.000 0.448 406 G N -0.650 108.307 108.800 0.261 0.000 2.608 406 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 406 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 406 G C -2.184 172.776 174.900 0.101 0.000 1.425 406 G CA -0.409 44.864 45.100 0.289 0.000 0.787 406 G HN 0.959 nan 8.290 nan 0.000 0.484 407 Y N 0.856 121.168 120.300 0.019 0.000 2.338 407 Y HA 0.512 5.062 4.550 0.000 0.000 0.333 407 Y C -0.898 174.881 175.900 -0.202 0.000 0.968 407 Y CA -0.878 57.172 58.100 -0.084 0.000 1.123 407 Y CB 2.160 40.675 38.460 0.092 0.000 1.165 407 Y HN 0.450 nan 8.280 nan 0.000 0.452 408 D N 5.836 125.869 120.400 -0.611 0.000 2.393 408 D HA 0.038 4.678 4.640 0.000 0.000 0.232 408 D C 0.830 176.832 176.300 -0.497 0.000 1.192 408 D CA 0.195 53.900 54.000 -0.491 0.000 0.882 408 D CB 0.723 41.229 40.800 -0.490 0.000 1.038 408 D HN 0.753 nan 8.370 nan 0.000 0.499 409 I N 4.000 124.293 120.570 -0.460 0.000 2.700 409 I HA -0.195 3.976 4.170 0.000 0.000 0.261 409 I C 1.189 177.135 176.117 -0.285 0.000 1.219 409 I CA 1.263 62.312 61.300 -0.419 0.000 1.463 409 I CB -0.110 37.460 38.000 -0.718 0.000 1.092 409 I HN 0.418 nan 8.210 nan 0.000 0.452 410 H N 0.225 119.208 119.070 -0.145 0.000 2.517 410 H HA 0.497 5.053 4.556 0.000 0.000 0.282 410 H C 0.730 175.993 175.328 -0.107 0.000 1.023 410 H CA 0.220 56.211 56.048 -0.095 0.000 1.169 410 H CB -0.644 29.083 29.762 -0.059 0.000 1.454 410 H HN 0.283 nan 8.280 nan 0.000 0.556 411 A N 0.344 123.113 122.820 -0.085 0.000 2.340 411 A HA 0.299 4.619 4.320 0.000 0.000 0.268 411 A C 1.336 178.874 177.584 -0.078 0.000 1.100 411 A CA -0.160 51.807 52.037 -0.117 0.000 0.803 411 A CB 0.677 19.532 19.000 -0.242 0.000 1.043 411 A HN 0.280 nan 8.150 nan 0.000 0.488 412 S N 0.473 116.139 115.700 -0.058 0.000 2.343 412 S HA -0.120 4.350 4.470 0.000 0.000 0.219 412 S C 0.745 175.321 174.600 -0.040 0.000 1.033 412 S CA 1.673 59.851 58.200 -0.036 0.000 1.014 412 S CB -0.240 62.942 63.200 -0.029 0.000 0.915 412 S HN 0.865 nan 8.310 nan 0.000 0.435 413 D N 1.467 121.832 120.400 -0.058 0.000 2.396 413 D HA 0.311 4.952 4.640 0.000 0.000 0.225 413 D C -2.108 174.146 176.300 -0.076 0.000 1.121 413 D CA -2.538 51.433 54.000 -0.050 0.000 0.853 413 D CB 1.325 42.099 40.800 -0.043 0.000 1.043 413 D HN -0.064 nan 8.370 nan 0.000 0.500 414 P HA -0.116 nan 4.420 nan 0.000 0.222 414 P C 1.197 178.517 177.300 0.034 0.000 1.147 414 P CA 0.767 63.876 63.100 0.014 0.000 0.790 414 P CB 0.357 32.115 31.700 0.097 0.000 0.780 415 Q N -0.648 119.156 119.800 0.007 0.000 2.123 415 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 415 Q C 1.490 177.472 176.000 -0.030 0.000 0.966 415 Q CA 1.663 57.474 55.803 0.013 0.000 0.845 415 Q CB -0.433 28.315 28.738 0.016 0.000 0.907 415 Q HN 0.346 nan 8.270 nan 0.000 0.439 416 S N -1.360 114.296 115.700 -0.073 0.000 2.588 416 S HA 0.478 4.948 4.470 0.000 0.000 0.245 416 S C 1.122 175.602 174.600 -0.200 0.000 1.021 416 S CA 0.118 58.258 58.200 -0.100 0.000 1.006 416 S CB 0.776 63.938 63.200 -0.064 0.000 0.830 416 S HN 0.227 nan 8.310 nan 0.000 0.468 417 A N 1.139 123.763 122.820 -0.326 0.000 2.208 417 A HA 0.534 4.854 4.320 0.000 0.000 0.209 417 A C 1.332 178.521 177.584 -0.659 0.000 1.161 417 A CA 0.256 51.921 52.037 -0.621 0.000 0.782 417 A CB -0.799 17.558 19.000 -1.072 0.000 0.816 417 A HN 0.674 nan 8.150 nan 0.000 0.477 418 G N 0.012 108.595 108.800 -0.362 0.000 2.491 418 G HA2 0.461 4.422 3.960 0.000 0.000 0.242 418 G HA3 0.461 4.422 3.960 0.000 0.000 0.242 418 G C -0.153 174.610 174.900 -0.229 0.000 1.266 418 G CA -0.386 44.593 45.100 -0.201 0.000 0.844 418 G HN 0.255 nan 8.290 nan 0.000 0.571 419 R N 0.927 121.306 120.500 -0.202 0.000 2.604 419 R HA 0.424 4.764 4.340 0.000 0.000 0.281 419 R C -1.136 175.178 176.300 0.024 0.000 1.020 419 R CA -0.684 55.303 56.100 -0.189 0.000 0.899 419 R CB 2.191 32.129 30.300 -0.603 0.000 1.205 419 R HN 0.478 nan 8.270 nan 0.000 0.450 420 I N 2.203 122.812 120.570 0.064 0.000 2.466 420 I HA 0.439 4.610 4.170 0.000 0.000 0.289 420 I C -0.550 175.637 176.117 0.116 0.000 1.026 420 I CA -1.031 60.332 61.300 0.105 0.000 1.078 420 I CB 2.384 40.417 38.000 0.055 0.000 1.249 420 I HN 0.098 nan 8.210 nan 0.000 0.429 421 V N 4.474 124.476 119.914 0.147 0.000 2.577 421 V HA 0.524 4.645 4.120 0.000 0.000 0.303 421 V C -0.182 175.910 176.094 -0.003 0.000 1.042 421 V CA -0.571 61.767 62.300 0.063 0.000 0.872 421 V CB 1.928 33.800 31.823 0.082 0.000 0.998 421 V HN 0.837 nan 8.190 nan 0.000 0.423 422 S N 3.680 119.291 115.700 -0.149 0.000 2.578 422 S HA 0.889 5.359 4.470 0.000 0.000 0.301 422 S C -1.093 173.283 174.600 -0.372 0.000 1.091 422 S CA -0.615 57.528 58.200 -0.095 0.000 1.032 422 S CB 1.723 64.901 63.200 -0.037 0.000 1.064 422 S HN 0.344 nan 8.310 nan 0.000 0.508 423 F N 1.036 121.001 119.950 0.026 0.000 2.532 423 F HA 0.509 5.036 4.527 0.000 0.000 0.321 423 F C 0.140 175.939 175.800 -0.001 0.000 1.089 423 F CA -0.728 57.292 58.000 0.033 0.000 0.926 423 F CB 1.790 40.795 39.000 0.009 0.000 1.168 423 F HN 0.753 nan 8.300 nan 0.000 0.459 424 D N 0.933 121.422 120.400 0.150 0.000 2.440 424 D HA 0.520 5.160 4.640 0.000 0.000 0.258 424 D C 0.935 177.290 176.300 0.092 0.000 1.092 424 D CA -0.535 53.512 54.000 0.078 0.000 1.016 424 D CB 0.773 41.584 40.800 0.017 0.000 1.141 424 D HN 0.537 nan 8.370 nan 0.000 0.552 425 A N 0.437 123.288 122.820 0.051 0.000 1.915 425 A HA -0.153 4.167 4.320 0.000 0.000 0.220 425 A C 2.143 179.762 177.584 0.058 0.000 1.198 425 A CA 3.064 55.127 52.037 0.044 0.000 0.647 425 A CB -1.603 17.413 19.000 0.025 0.000 0.825 425 A HN 0.806 nan 8.150 nan 0.000 0.456 426 A N -2.319 120.534 122.820 0.056 0.000 2.172 426 A HA 0.346 4.666 4.320 0.000 0.000 0.216 426 A C 1.958 179.600 177.584 0.097 0.000 1.154 426 A CA 1.485 53.558 52.037 0.060 0.000 0.701 426 A CB -0.967 18.056 19.000 0.037 0.000 0.789 426 A HN 2.160 nan 8.150 nan 0.000 0.465 427 G N -2.438 106.450 108.800 0.145 0.000 2.134 427 G HA2 0.042 4.002 3.960 0.000 0.000 0.209 427 G HA3 0.042 4.002 3.960 0.000 0.000 0.209 427 G C 0.528 175.622 174.900 0.323 0.000 0.993 427 G CA 0.111 45.351 45.100 0.233 0.000 0.669 427 G HN 1.363 nan 8.290 nan 0.000 0.519 428 G N 0.219 109.140 108.800 0.202 0.000 2.395 428 G HA2 0.560 4.521 3.960 0.000 0.000 0.283 428 G HA3 0.560 4.521 3.960 0.000 0.000 0.283 428 G C 0.501 175.423 174.900 0.038 0.000 1.178 428 G CA -0.115 45.035 45.100 0.083 0.000 0.837 428 G HN 0.907 nan 8.290 nan 0.000 0.518 429 W N 1.303 122.482 121.300 -0.202 0.000 2.647 429 W HA 0.707 5.367 4.660 -0.000 0.000 0.353 429 W C -1.161 175.153 176.519 -0.341 0.000 1.080 429 W CA -1.630 55.387 57.345 -0.548 0.000 1.208 429 W CB 1.424 30.491 29.460 -0.654 0.000 1.396 429 W HN 0.443 nan 8.180 nan 0.000 0.573 430 N N 1.325 119.934 118.700 -0.152 0.000 2.478 430 N HA 0.345 5.085 4.740 0.000 0.000 0.291 430 N C -1.683 173.841 175.510 0.023 0.000 1.090 430 N CA -0.476 52.500 53.050 -0.124 0.000 0.911 430 N CB 1.555 39.937 38.487 -0.175 0.000 1.546 430 N HN 0.431 nan 8.380 nan 0.000 0.500 431 I N 2.146 122.802 120.570 0.143 0.000 2.416 431 I HA 0.174 4.345 4.170 0.000 0.000 0.288 431 I C 0.346 176.477 176.117 0.024 0.000 1.051 431 I CA -0.428 60.953 61.300 0.135 0.000 1.375 431 I CB 0.716 38.840 38.000 0.206 0.000 1.407 431 I HN 0.317 nan 8.210 nan 0.000 0.516 432 E N 6.582 126.778 120.200 -0.007 0.000 2.259 432 E HA 0.099 4.450 4.350 0.000 0.000 0.281 432 E C 0.205 176.763 176.600 -0.070 0.000 1.037 432 E CA 0.050 56.411 56.400 -0.066 0.000 0.854 432 E CB 1.268 30.911 29.700 -0.095 0.000 1.051 432 E HN 0.567 nan 8.360 nan 0.000 0.409 433 E N 1.718 121.866 120.200 -0.086 0.000 2.364 433 E HA -0.073 4.277 4.350 0.000 0.000 0.196 433 E C 0.956 177.496 176.600 -0.100 0.000 0.990 433 E CA 0.146 56.503 56.400 -0.072 0.000 0.886 433 E CB 0.294 29.960 29.700 -0.056 0.000 0.866 433 E HN 0.333 nan 8.360 nan 0.000 0.493 434 E N -0.185 119.908 120.200 -0.178 0.000 2.401 434 E HA -0.101 4.250 4.350 0.000 0.000 0.199 434 E C 1.193 177.557 176.600 -0.394 0.000 1.023 434 E CA 1.019 57.249 56.400 -0.284 0.000 0.859 434 E CB -0.020 29.426 29.700 -0.424 0.000 0.780 434 E HN 0.399 nan 8.360 nan 0.000 0.523 435 G N -1.250 107.370 108.800 -0.301 0.000 2.284 435 G HA2 -0.299 3.661 3.960 0.000 0.000 0.230 435 G HA3 -0.299 3.661 3.960 0.000 0.000 0.230 435 G C -0.061 174.631 174.900 -0.346 0.000 1.021 435 G CA 0.344 45.264 45.100 -0.300 0.000 0.619 435 G HN 0.336 nan 8.290 nan 0.000 0.510 436 Y N -1.433 118.645 120.300 -0.370 0.000 2.625 436 Y HA 0.880 5.430 4.550 0.000 0.000 0.338 436 Y C -0.658 175.167 175.900 -0.125 0.000 1.123 436 Y CA -1.165 56.794 58.100 -0.235 0.000 1.046 436 Y CB 1.186 39.465 38.460 -0.301 0.000 1.299 436 Y HN 0.477 nan 8.280 nan 0.000 0.464 437 Q N 1.342 121.209 119.800 0.111 0.000 2.578 437 Q HA 0.849 5.189 4.340 0.000 0.000 0.284 437 Q C -2.125 173.942 176.000 0.112 0.000 0.960 437 Q CA -0.163 55.676 55.803 0.061 0.000 0.809 437 Q CB 2.473 31.204 28.738 -0.010 0.000 1.462 437 Q HN 1.380 nan 8.270 nan 0.000 0.392 438 A N 0.913 123.783 122.820 0.083 0.000 2.549 438 A HA 0.851 5.171 4.320 0.000 0.000 0.297 438 A C -1.385 176.226 177.584 0.044 0.000 1.061 438 A CA -0.030 52.051 52.037 0.073 0.000 0.690 438 A CB 1.371 20.422 19.000 0.085 0.000 1.287 438 A HN 1.259 nan 8.150 nan 0.000 0.402 439 V N -1.061 118.878 119.914 0.041 0.000 2.876 439 V HA 1.045 5.165 4.120 0.000 0.000 0.312 439 V C 0.239 176.347 176.094 0.023 0.000 1.085 439 V CA 0.063 62.378 62.300 0.026 0.000 0.945 439 V CB 0.911 32.749 31.823 0.024 0.000 1.017 439 V HN 2.836 nan 8.190 nan 0.000 0.428 440 G N 2.408 111.216 108.800 0.014 0.000 2.353 440 G HA2 0.201 4.161 3.960 0.000 0.000 0.615 440 G HA3 0.201 4.161 3.960 0.000 0.000 0.615 440 G C 0.421 175.332 174.900 0.018 0.000 1.280 440 G CA 0.310 45.420 45.100 0.017 0.000 1.000 440 G HN 2.118 nan 8.290 nan 0.000 0.516 441 S N -1.287 114.431 115.700 0.030 0.000 2.474 441 S HA 0.237 4.708 4.470 0.000 0.000 0.235 441 S C 1.908 176.556 174.600 0.081 0.000 0.997 441 S CA 1.845 60.070 58.200 0.041 0.000 0.949 441 S CB 0.188 63.417 63.200 0.048 0.000 0.766 441 S HN 2.095 nan 8.310 nan 0.000 0.517 442 G N 1.095 109.959 108.800 0.106 0.000 3.575 442 G HA2 0.274 4.234 3.960 0.000 0.000 0.273 442 G HA3 0.274 4.234 3.960 0.000 0.000 0.273 442 G C 1.156 176.136 174.900 0.132 0.000 1.053 442 G CA 0.288 45.519 45.100 0.219 0.000 0.803 442 G HN 0.590 nan 8.290 nan 0.000 0.528 443 S N 0.528 116.248 115.700 0.033 0.000 2.383 443 S HA -0.112 4.359 4.470 0.000 0.000 0.229 443 S C 2.152 176.731 174.600 -0.035 0.000 1.030 443 S CA 0.739 58.946 58.200 0.012 0.000 1.002 443 S CB -0.215 62.984 63.200 -0.000 0.000 0.829 443 S HN 0.090 nan 8.310 nan 0.000 0.467 444 L N 0.522 121.638 121.223 -0.179 0.000 2.056 444 L HA 0.183 4.523 4.340 0.000 0.000 0.207 444 L C 2.296 179.031 176.870 -0.226 0.000 1.078 444 L CA 1.261 55.936 54.840 -0.274 0.000 0.749 444 L CB -1.557 40.219 42.059 -0.471 0.000 0.901 444 L HN 0.259 nan 8.230 nan 0.000 0.433 445 F N -0.375 119.584 119.950 0.015 0.000 2.146 445 F HA -0.107 4.421 4.527 0.000 0.000 0.298 445 F C 2.479 178.286 175.800 0.012 0.000 1.096 445 F CA 0.975 58.981 58.000 0.010 0.000 1.275 445 F CB -1.350 37.651 39.000 0.001 0.000 1.008 445 F HN 0.057 nan 8.300 nan 0.000 0.480 446 A N -0.192 122.743 122.820 0.192 0.000 1.930 446 A HA -0.160 4.160 4.320 0.000 0.000 0.217 446 A C 2.188 179.805 177.584 0.055 0.000 1.175 446 A CA 1.455 53.559 52.037 0.112 0.000 0.627 446 A CB -0.595 18.465 19.000 0.101 0.000 0.815 446 A HN 0.309 nan 8.150 nan 0.000 0.443 447 K N -0.308 120.134 120.400 0.069 0.000 2.155 447 K HA 0.006 4.326 4.320 0.000 0.000 0.203 447 K C 2.145 178.779 176.600 0.058 0.000 1.052 447 K CA 1.244 57.598 56.287 0.111 0.000 0.948 447 K CB -0.043 32.555 32.500 0.163 0.000 0.728 447 K HN 0.389 nan 8.250 nan 0.000 0.448 448 S N -0.172 115.558 115.700 0.051 0.000 2.436 448 S HA -0.066 4.404 4.470 0.000 0.000 0.228 448 S C 1.870 176.484 174.600 0.025 0.000 1.014 448 S CA 0.856 59.086 58.200 0.050 0.000 0.950 448 S CB 0.011 63.254 63.200 0.072 0.000 0.784 448 S HN 0.274 nan 8.310 nan 0.000 0.504 449 S N 1.429 117.141 115.700 0.020 0.000 2.357 449 S HA 0.061 4.531 4.470 0.000 0.000 0.221 449 S C 1.890 176.445 174.600 -0.076 0.000 1.031 449 S CA 0.863 59.067 58.200 0.006 0.000 0.982 449 S CB -0.273 62.952 63.200 0.042 0.000 0.853 449 S HN 0.430 nan 8.310 nan 0.000 0.458 450 M N 0.946 120.424 119.600 -0.203 0.000 2.279 450 M HA -0.064 4.416 4.480 0.000 0.000 0.264 450 M C 2.280 178.271 176.300 -0.516 0.000 1.062 450 M CA 1.208 56.245 55.300 -0.438 0.000 1.099 450 M CB -0.302 31.805 32.600 -0.820 0.000 1.394 450 M HN 0.288 nan 8.290 nan 0.000 0.426 451 K N 0.496 120.684 120.400 -0.353 0.000 2.097 451 K HA -0.156 4.164 4.320 0.000 0.000 0.206 451 K C 1.804 178.418 176.600 0.023 0.000 1.049 451 K CA 1.112 57.365 56.287 -0.057 0.000 0.933 451 K CB 0.222 32.770 32.500 0.080 0.000 0.717 451 K HN 0.129 nan 8.250 nan 0.000 0.442 452 K N 0.149 120.547 120.400 -0.004 0.000 2.262 452 K HA 0.045 4.366 4.320 0.000 0.000 0.200 452 K C 1.813 178.426 176.600 0.022 0.000 1.049 452 K CA 0.607 56.908 56.287 0.023 0.000 0.979 452 K CB 0.315 32.827 32.500 0.020 0.000 0.773 452 K HN 0.215 nan 8.250 nan 0.000 0.474 453 L N -0.641 120.584 121.223 0.004 0.000 2.585 453 L HA 0.089 4.430 4.340 0.000 0.000 0.226 453 L C 1.910 178.808 176.870 0.046 0.000 1.113 453 L CA -0.017 54.830 54.840 0.013 0.000 0.876 453 L CB -0.213 41.845 42.059 -0.001 0.000 1.072 453 L HN -0.031 nan 8.230 nan 0.000 0.468 454 Y N 1.621 121.877 120.300 -0.074 0.000 2.333 454 Y HA -0.270 4.281 4.550 0.000 0.000 0.290 454 Y C 2.801 178.721 175.900 0.032 0.000 1.144 454 Y CA 1.243 59.333 58.100 -0.018 0.000 1.228 454 Y CB -0.156 38.321 38.460 0.028 0.000 0.985 454 Y HN 0.284 nan 8.280 nan 0.000 0.542 455 S N -0.852 114.829 115.700 -0.031 0.000 2.474 455 S HA -0.205 4.266 4.470 0.000 0.000 0.235 455 S C 1.519 176.053 174.600 -0.110 0.000 0.997 455 S CA 1.166 59.318 58.200 -0.081 0.000 0.949 455 S CB -0.460 62.739 63.200 -0.002 0.000 0.766 455 S HN 0.651 nan 8.310 nan 0.000 0.517 456 Q N 0.662 120.405 119.800 -0.094 0.000 2.444 456 Q HA 0.216 4.556 4.340 0.000 0.000 0.206 456 Q C -0.481 175.454 176.000 -0.108 0.000 0.948 456 Q CA 0.052 55.807 55.803 -0.080 0.000 0.946 456 Q CB 0.205 28.914 28.738 -0.049 0.000 1.027 456 Q HN 0.401 nan 8.270 nan 0.000 0.513 457 V N 1.853 121.652 119.914 -0.193 0.000 2.389 457 V HA 0.058 4.178 4.120 0.000 0.000 0.264 457 V C 1.006 177.011 176.094 -0.148 0.000 1.049 457 V CA 0.542 62.731 62.300 -0.184 0.000 0.932 457 V CB 0.967 32.621 31.823 -0.280 0.000 1.011 457 V HN 0.333 nan 8.190 nan 0.000 0.475 458 T N -0.828 113.680 114.554 -0.075 0.000 2.986 458 T HA 0.239 4.589 4.350 0.000 0.000 0.264 458 T C 0.115 174.821 174.700 0.011 0.000 0.964 458 T CA 0.210 62.289 62.100 -0.034 0.000 0.895 458 T CB 0.335 69.181 68.868 -0.037 0.000 1.163 458 T HN 0.698 nan 8.240 nan 0.000 0.517 459 D N -0.690 119.695 120.400 -0.024 0.000 2.851 459 D HA 0.285 4.925 4.640 0.000 0.000 0.339 459 D C 1.264 177.307 176.300 -0.428 0.000 1.347 459 D CA -0.121 53.842 54.000 -0.061 0.000 0.888 459 D CB 0.798 41.560 40.800 -0.064 0.000 1.431 459 D HN 0.001 nan 8.370 nan 0.000 0.509 460 G N -0.173 108.171 108.800 -0.760 0.000 2.440 460 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 460 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 460 G C 0.997 175.557 174.900 -0.567 0.000 1.154 460 G CA 1.159 45.522 45.100 -1.228 0.000 0.767 460 G HN 0.548 nan 8.290 nan 0.000 0.552 461 D N 0.520 120.733 120.400 -0.313 0.000 2.117 461 D HA -0.115 4.525 4.640 0.000 0.000 0.197 461 D C 3.001 179.212 176.300 -0.149 0.000 0.987 461 D CA 1.599 55.488 54.000 -0.185 0.000 0.829 461 D CB -0.088 40.635 40.800 -0.128 0.000 0.961 461 D HN 0.450 nan 8.370 nan 0.000 0.460 462 S N -0.365 115.246 115.700 -0.148 0.000 2.406 462 S HA -0.023 4.448 4.470 0.000 0.000 0.228 462 S C 2.208 176.760 174.600 -0.080 0.000 1.020 462 S CA 1.110 59.250 58.200 -0.100 0.000 0.965 462 S CB -0.519 62.629 63.200 -0.086 0.000 0.798 462 S HN 0.207 nan 8.310 nan 0.000 0.488 463 G N 1.782 110.513 108.800 -0.115 0.000 2.408 463 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 463 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 463 G C 1.360 176.264 174.900 0.005 0.000 1.150 463 G CA 0.890 45.980 45.100 -0.016 0.000 0.776 463 G HN 0.466 nan 8.290 nan 0.000 0.542 464 L N 0.413 121.597 121.223 -0.065 0.000 2.109 464 L HA 0.201 4.541 4.340 0.000 0.000 0.207 464 L C 2.629 179.492 176.870 -0.012 0.000 1.086 464 L CA 1.643 56.468 54.840 -0.026 0.000 0.760 464 L CB -0.461 41.562 42.059 -0.058 0.000 0.910 464 L HN 0.183 nan 8.230 nan 0.000 0.437 465 R N -0.931 119.550 120.500 -0.032 0.000 2.073 465 R HA -0.122 4.219 4.340 0.000 0.000 0.234 465 R C 2.067 178.367 176.300 -0.001 0.000 1.134 465 R CA 1.871 57.956 56.100 -0.026 0.000 0.952 465 R CB -0.313 29.961 30.300 -0.044 0.000 0.850 465 R HN 0.345 nan 8.270 nan 0.000 0.433 466 V N 1.146 121.066 119.914 0.011 0.000 2.407 466 V HA -0.241 3.879 4.120 0.000 0.000 0.248 466 V C 2.485 178.608 176.094 0.048 0.000 1.055 466 V CA 1.886 64.205 62.300 0.032 0.000 1.049 466 V CB -0.696 31.163 31.823 0.059 0.000 0.662 466 V HN 0.515 nan 8.190 nan 0.000 0.455 467 A N -0.224 122.634 122.820 0.063 0.000 1.873 467 A HA -0.140 4.181 4.320 0.000 0.000 0.215 467 A C 2.368 179.995 177.584 0.072 0.000 1.186 467 A CA 1.996 54.078 52.037 0.075 0.000 0.616 467 A CB -0.636 18.414 19.000 0.084 0.000 0.823 467 A HN 0.338 nan 8.150 nan 0.000 0.442 468 V N -0.082 119.870 119.914 0.063 0.000 2.427 468 V HA -0.229 3.891 4.120 0.000 0.000 0.248 468 V C 2.451 178.611 176.094 0.110 0.000 1.051 468 V CA 2.198 64.547 62.300 0.082 0.000 1.048 468 V CB -0.665 31.193 31.823 0.058 0.000 0.666 468 V HN 0.732 nan 8.190 nan 0.000 0.456 469 E N 0.144 120.389 120.200 0.075 0.000 2.106 469 E HA -0.172 4.178 4.350 0.000 0.000 0.192 469 E C 2.269 178.950 176.600 0.136 0.000 0.984 469 E CA 1.119 57.573 56.400 0.091 0.000 0.806 469 E CB -0.183 29.533 29.700 0.027 0.000 0.750 469 E HN 0.578 nan 8.360 nan 0.000 0.458 470 A N 0.604 123.479 122.820 0.092 0.000 1.933 470 A HA -0.155 4.165 4.320 0.000 0.000 0.218 470 A C 2.011 179.657 177.584 0.103 0.000 1.175 470 A CA 0.924 53.010 52.037 0.081 0.000 0.628 470 A CB -0.400 18.629 19.000 0.047 0.000 0.814 470 A HN 0.276 nan 8.150 nan 0.000 0.444 471 L N -2.074 119.216 121.223 0.111 0.000 2.156 471 L HA -0.034 4.306 4.340 0.000 0.000 0.208 471 L C 2.211 179.139 176.870 0.097 0.000 1.095 471 L CA 1.506 56.405 54.840 0.099 0.000 0.770 471 L CB -1.091 41.027 42.059 0.099 0.000 0.914 471 L HN 0.591 nan 8.230 nan 0.000 0.439 472 Y N 0.208 120.526 120.300 0.029 0.000 2.200 472 Y HA -0.221 4.330 4.550 0.000 0.000 0.290 472 Y C 2.327 178.227 175.900 0.001 0.000 1.137 472 Y CA 1.745 59.856 58.100 0.017 0.000 1.163 472 Y CB -0.003 38.469 38.460 0.019 0.000 0.988 472 Y HN 0.224 nan 8.280 nan 0.000 0.518 473 D N -0.122 120.352 120.400 0.122 0.000 2.178 473 D HA -0.140 4.501 4.640 0.000 0.000 0.202 473 D C 2.186 178.462 176.300 -0.039 0.000 0.974 473 D CA 1.225 55.250 54.000 0.042 0.000 0.841 473 D CB -0.267 40.596 40.800 0.104 0.000 0.953 473 D HN 0.490 nan 8.370 nan 0.000 0.478 474 A N 1.087 123.919 122.820 0.021 0.000 1.898 474 A HA -0.007 4.313 4.320 0.000 0.000 0.216 474 A C 2.303 179.848 177.584 -0.065 0.000 1.181 474 A CA 1.904 53.978 52.037 0.062 0.000 0.620 474 A CB -0.532 18.531 19.000 0.105 0.000 0.819 474 A HN 0.223 nan 8.150 nan 0.000 0.442 475 A N -0.542 122.201 122.820 -0.128 0.000 2.014 475 A HA -0.106 4.214 4.320 0.000 0.000 0.218 475 A C 1.795 179.218 177.584 -0.270 0.000 1.163 475 A CA 1.887 53.813 52.037 -0.185 0.000 0.652 475 A CB -0.498 18.381 19.000 -0.202 0.000 0.808 475 A HN 0.468 nan 8.150 nan 0.000 0.449 476 D N -0.064 120.127 120.400 -0.348 0.000 2.144 476 D HA -0.099 4.542 4.640 0.000 0.000 0.200 476 D C 0.927 177.030 176.300 -0.328 0.000 0.978 476 D CA 1.282 55.078 54.000 -0.340 0.000 0.833 476 D CB -0.032 40.580 40.800 -0.313 0.000 0.961 476 D HN 0.389 nan 8.370 nan 0.000 0.470 477 D N -0.766 119.351 120.400 -0.471 0.000 2.379 477 D HA 0.036 4.676 4.640 0.000 0.000 0.208 477 D C -0.348 175.580 176.300 -0.620 0.000 1.065 477 D CA 0.146 53.697 54.000 -0.748 0.000 0.848 477 D CB 0.581 40.467 40.800 -1.523 0.000 0.949 477 D HN 0.196 nan 8.370 nan 0.000 0.509 478 D N -0.191 120.020 120.400 -0.316 0.000 2.549 478 D HA 0.061 4.701 4.640 0.000 0.000 0.251 478 D C 1.142 177.406 176.300 -0.060 0.000 1.153 478 D CA -0.474 53.487 54.000 -0.066 0.000 0.861 478 D CB 1.550 42.429 40.800 0.132 0.000 1.207 478 D HN -0.199 nan 8.370 nan 0.000 0.543 479 S N 2.529 118.203 115.700 -0.043 0.000 2.474 479 S HA -0.095 4.375 4.470 0.000 0.000 0.235 479 S C 1.772 176.358 174.600 -0.023 0.000 0.997 479 S CA 0.714 58.889 58.200 -0.042 0.000 0.949 479 S CB -0.102 63.079 63.200 -0.032 0.000 0.766 479 S HN 0.447 nan 8.310 nan 0.000 0.517 480 A N 0.770 123.589 122.820 -0.002 0.000 2.169 480 A HA 0.301 4.621 4.320 0.000 0.000 0.212 480 A C 1.040 178.625 177.584 0.002 0.000 1.153 480 A CA 0.431 52.471 52.037 0.005 0.000 0.756 480 A CB -0.327 18.685 19.000 0.020 0.000 0.813 480 A HN 0.465 nan 8.150 nan 0.000 0.471 481 T N 0.507 115.059 114.554 -0.004 0.000 2.795 481 T HA 0.521 4.871 4.350 0.000 0.000 0.282 481 T C 0.280 174.956 174.700 -0.040 0.000 0.980 481 T CA 0.027 62.121 62.100 -0.009 0.000 1.012 481 T CB 1.544 70.416 68.868 0.007 0.000 0.936 481 T HN 0.308 nan 8.240 nan 0.000 0.457 482 G N 1.543 110.321 108.800 -0.036 0.000 2.338 482 G HA2 0.557 4.517 3.960 0.000 0.000 0.298 482 G HA3 0.557 4.517 3.960 0.000 0.000 0.298 482 G C 0.393 175.255 174.900 -0.063 0.000 1.140 482 G CA -0.635 44.433 45.100 -0.054 0.000 0.860 482 G HN 0.870 nan 8.290 nan 0.000 0.470 483 G N 1.865 110.607 108.800 -0.097 0.000 2.580 483 G HA2 0.620 4.580 3.960 0.000 0.000 0.278 483 G HA3 0.620 4.580 3.960 0.000 0.000 0.278 483 G C -2.112 172.756 174.900 -0.054 0.000 1.212 483 G CA -1.075 43.965 45.100 -0.099 0.000 0.939 483 G HN 0.566 nan 8.290 nan 0.000 0.513 484 P HA 0.103 nan 4.420 nan 0.000 0.267 484 P C -1.024 176.165 177.300 -0.186 0.000 1.209 484 P CA -0.045 63.016 63.100 -0.066 0.000 0.763 484 P CB 1.169 33.000 31.700 0.219 0.000 0.816 485 D N 3.648 123.818 120.400 -0.384 0.000 2.456 485 D HA 0.092 4.732 4.640 0.000 0.000 0.219 485 D C 0.890 176.962 176.300 -0.379 0.000 1.126 485 D CA -0.434 53.391 54.000 -0.292 0.000 0.890 485 D CB 0.463 41.121 40.800 -0.238 0.000 1.025 485 D HN -0.003 nan 8.370 nan 0.000 0.511 486 L N 3.866 124.983 121.223 -0.177 0.000 2.291 486 L HA -0.060 4.280 4.340 0.000 0.000 0.214 486 L C 2.303 179.160 176.870 -0.021 0.000 1.120 486 L CA 0.673 55.487 54.840 -0.043 0.000 0.799 486 L CB -0.327 41.773 42.059 0.068 0.000 0.925 486 L HN 0.340 nan 8.230 nan 0.000 0.446 487 V N -0.740 119.145 119.914 -0.048 0.000 2.323 487 V HA -0.201 3.919 4.120 0.000 0.000 0.244 487 V C 2.449 178.523 176.094 -0.033 0.000 1.041 487 V CA 1.564 63.848 62.300 -0.027 0.000 1.025 487 V CB -0.435 31.371 31.823 -0.028 0.000 0.656 487 V HN 0.381 nan 8.190 nan 0.000 0.451 488 R N -0.245 120.213 120.500 -0.069 0.000 2.246 488 R HA 0.230 4.570 4.340 0.000 0.000 0.199 488 R C 1.521 177.785 176.300 -0.060 0.000 0.984 488 R CA 0.681 56.745 56.100 -0.060 0.000 1.015 488 R CB 0.205 30.462 30.300 -0.072 0.000 0.930 488 R HN 0.597 nan 8.270 nan 0.000 0.475 489 G N 1.819 110.550 108.800 -0.114 0.000 2.182 489 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 489 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 489 G C -0.029 174.773 174.900 -0.163 0.000 1.042 489 G CA -0.174 44.901 45.100 -0.041 0.000 0.775 489 G HN 0.211 nan 8.290 nan 0.000 0.501 490 I N -0.119 120.182 120.570 -0.450 0.000 2.354 490 I HA 0.686 4.856 4.170 0.000 0.000 0.292 490 I C 0.015 175.733 176.117 -0.665 0.000 0.989 490 I CA -0.874 60.225 61.300 -0.334 0.000 1.188 490 I CB 0.951 38.843 38.000 -0.180 0.000 1.342 490 I HN -0.023 nan 8.210 nan 0.000 0.457 491 F N 5.582 125.539 119.950 0.012 0.000 2.593 491 F HA 0.565 5.092 4.527 0.000 0.000 0.320 491 F C -2.267 173.540 175.800 0.011 0.000 1.060 491 F CA -2.494 55.516 58.000 0.017 0.000 0.940 491 F CB 1.107 40.116 39.000 0.016 0.000 1.268 491 F HN 0.197 nan 8.300 nan 0.000 0.475 492 P HA 0.112 nan 4.420 nan 0.000 0.268 492 P C -0.512 176.846 177.300 0.096 0.000 1.208 492 P CA -0.106 63.061 63.100 0.111 0.000 0.777 492 P CB 0.412 32.178 31.700 0.111 0.000 0.875 493 T N -1.017 113.562 114.554 0.041 0.000 2.934 493 T HA 0.806 5.156 4.350 0.000 0.000 0.283 493 T C -0.493 174.213 174.700 0.010 0.000 1.005 493 T CA -0.748 61.361 62.100 0.014 0.000 1.041 493 T CB 1.426 70.268 68.868 -0.043 0.000 1.042 493 T HN 0.460 nan 8.240 nan 0.000 0.505 494 A N 0.947 123.771 122.820 0.007 0.000 2.606 494 A HA 0.740 5.060 4.320 0.000 0.000 0.293 494 A C -1.272 176.324 177.584 0.019 0.000 1.082 494 A CA -0.815 51.234 52.037 0.020 0.000 0.685 494 A CB 1.766 20.785 19.000 0.033 0.000 1.284 494 A HN 0.908 nan 8.150 nan 0.000 0.408 495 V N 1.596 121.534 119.914 0.040 0.000 2.709 495 V HA 0.600 4.720 4.120 0.000 0.000 0.308 495 V C -0.779 175.365 176.094 0.083 0.000 1.062 495 V CA -0.369 61.961 62.300 0.050 0.000 0.901 495 V CB 1.828 33.683 31.823 0.054 0.000 1.003 495 V HN 0.829 nan 8.190 nan 0.000 0.425 496 I N 5.220 125.841 120.570 0.084 0.000 2.465 496 I HA 0.634 4.805 4.170 0.000 0.000 0.291 496 I C -1.247 174.938 176.117 0.114 0.000 1.014 496 I CA -0.578 60.803 61.300 0.136 0.000 1.093 496 I CB 1.416 39.488 38.000 0.120 0.000 1.267 496 I HN 0.566 nan 8.210 nan 0.000 0.431 497 I N 7.082 127.739 120.570 0.145 0.000 2.466 497 I HA 0.457 4.628 4.170 0.000 0.000 0.289 497 I C -1.209 174.918 176.117 0.016 0.000 1.026 497 I CA -0.498 60.850 61.300 0.080 0.000 1.078 497 I CB 1.649 39.732 38.000 0.138 0.000 1.249 497 I HN 0.535 nan 8.210 nan 0.000 0.429 498 D N 4.703 125.010 120.400 -0.156 0.000 2.837 498 D HA 0.443 5.083 4.640 0.000 0.000 0.294 498 D C 0.812 176.584 176.300 -0.880 0.000 1.158 498 D CA -0.620 53.089 54.000 -0.485 0.000 1.073 498 D CB 0.813 41.516 40.800 -0.162 0.000 1.419 498 D HN 0.357 nan 8.370 nan 0.000 0.584 499 A N -0.663 121.586 122.820 -0.952 0.000 2.131 499 A HA -0.129 4.191 4.320 0.000 0.000 0.220 499 A C 1.115 178.663 177.584 -0.059 0.000 1.158 499 A CA 1.479 53.207 52.037 -0.515 0.000 0.665 499 A CB -0.688 18.196 19.000 -0.193 0.000 0.795 499 A HN 0.502 nan 8.150 nan 0.000 0.460 500 D N -0.912 119.428 120.400 -0.100 0.000 2.339 500 D HA 0.352 4.993 4.640 0.000 0.000 0.217 500 D C 1.062 177.273 176.300 -0.147 0.000 1.050 500 D CA 1.214 55.181 54.000 -0.055 0.000 0.856 500 D CB 0.327 41.096 40.800 -0.051 0.000 0.922 500 D HN 0.585 nan 8.370 nan 0.000 0.518 501 G N 0.608 109.250 108.800 -0.263 0.000 2.525 501 G HA2 0.100 4.060 3.960 0.000 0.000 0.685 501 G HA3 0.100 4.060 3.960 0.000 0.000 0.685 501 G C -0.689 174.045 174.900 -0.277 0.000 1.290 501 G CA -0.501 44.272 45.100 -0.546 0.000 0.915 501 G HN 0.313 nan 8.290 nan 0.000 0.548 502 A N -0.763 121.905 122.820 -0.253 0.000 2.320 502 A HA 0.739 5.059 4.320 0.000 0.000 0.287 502 A C 0.197 177.744 177.584 -0.061 0.000 1.181 502 A CA 0.142 52.125 52.037 -0.090 0.000 0.831 502 A CB 0.927 19.901 19.000 -0.043 0.000 1.102 502 A HN 1.919 nan 8.150 nan 0.000 0.513 503 V N 3.207 123.109 119.914 -0.020 0.000 2.709 503 V HA 0.253 4.373 4.120 0.000 0.000 0.308 503 V C -0.625 175.473 176.094 0.008 0.000 1.062 503 V CA -1.002 61.291 62.300 -0.011 0.000 0.901 503 V CB 2.048 33.862 31.823 -0.015 0.000 1.003 503 V HN 0.901 nan 8.190 nan 0.000 0.425 504 D N 2.542 122.947 120.400 0.009 0.000 2.383 504 D HA 0.213 4.853 4.640 0.000 0.000 0.252 504 D C -0.109 176.194 176.300 0.005 0.000 1.166 504 D CA 0.166 54.172 54.000 0.011 0.000 0.879 504 D CB 2.042 42.850 40.800 0.013 0.000 1.164 504 D HN 0.249 nan 8.370 nan 0.000 0.462 505 V N 5.909 125.826 119.914 0.005 0.000 2.508 505 V HA 0.105 4.225 4.120 0.000 0.000 0.281 505 V C -1.602 174.487 176.094 -0.008 0.000 1.041 505 V CA -1.163 61.135 62.300 -0.003 0.000 1.016 505 V CB 0.775 32.597 31.823 -0.002 0.000 0.984 505 V HN 0.442 nan 8.190 nan 0.000 0.478 506 P HA 0.065 nan 4.420 nan 0.000 0.268 506 P C 0.714 177.996 177.300 -0.029 0.000 1.204 506 P CA -0.044 63.045 63.100 -0.018 0.000 0.768 506 P CB 0.973 32.660 31.700 -0.023 0.000 0.842 507 E N 2.369 122.563 120.200 -0.011 0.000 2.147 507 E HA -0.249 4.101 4.350 0.000 0.000 0.199 507 E C 1.739 178.278 176.600 -0.102 0.000 1.005 507 E CA 2.082 58.478 56.400 -0.007 0.000 0.810 507 E CB -0.086 29.648 29.700 0.055 0.000 0.736 507 E HN 0.562 nan 8.360 nan 0.000 0.460 508 S N 0.211 115.855 115.700 -0.094 0.000 2.382 508 S HA -0.236 4.235 4.470 0.000 0.000 0.228 508 S C 2.005 176.501 174.600 -0.174 0.000 1.027 508 S CA 1.249 59.365 58.200 -0.139 0.000 0.991 508 S CB -0.317 62.834 63.200 -0.081 0.000 0.823 508 S HN 0.267 nan 8.310 nan 0.000 0.469 509 R N 1.163 121.586 120.500 -0.129 0.000 2.090 509 R HA 0.228 4.568 4.340 0.000 0.000 0.228 509 R C 2.122 178.330 176.300 -0.153 0.000 1.110 509 R CA 1.320 57.347 56.100 -0.122 0.000 0.973 509 R CB -0.578 29.673 30.300 -0.081 0.000 0.869 509 R HN 0.517 nan 8.270 nan 0.000 0.440 510 I N 0.738 121.211 120.570 -0.162 0.000 2.394 510 I HA -0.143 4.027 4.170 0.000 0.000 0.251 510 I C 2.360 178.268 176.117 -0.348 0.000 1.136 510 I CA 1.094 62.301 61.300 -0.154 0.000 1.425 510 I CB -0.281 37.688 38.000 -0.051 0.000 1.079 510 I HN 0.333 nan 8.210 nan 0.000 0.425 511 A N 0.464 122.877 122.820 -0.678 0.000 1.933 511 A HA -0.222 4.098 4.320 0.000 0.000 0.218 511 A C 2.186 179.438 177.584 -0.553 0.000 1.175 511 A CA 1.655 52.934 52.037 -1.263 0.000 0.628 511 A CB -0.511 17.712 19.000 -1.294 0.000 0.814 511 A HN 0.404 nan 8.150 nan 0.000 0.444 512 E N -0.172 119.831 120.200 -0.329 0.000 2.051 512 E HA -0.149 4.201 4.350 0.000 0.000 0.192 512 E C 1.924 178.436 176.600 -0.146 0.000 0.991 512 E CA 1.320 57.608 56.400 -0.188 0.000 0.799 512 E CB -0.272 29.344 29.700 -0.141 0.000 0.748 512 E HN 0.626 nan 8.360 nan 0.000 0.449 513 L N 0.231 121.369 121.223 -0.141 0.000 2.093 513 L HA -0.128 4.212 4.340 0.000 0.000 0.208 513 L C 2.487 179.309 176.870 -0.080 0.000 1.085 513 L CA 0.856 55.638 54.840 -0.096 0.000 0.755 513 L CB -0.370 41.644 42.059 -0.075 0.000 0.904 513 L HN 0.157 nan 8.230 nan 0.000 0.435 514 A N -0.000 122.782 122.820 -0.062 0.000 1.930 514 A HA -0.199 4.121 4.320 0.000 0.000 0.217 514 A C 2.366 179.958 177.584 0.013 0.000 1.175 514 A CA 1.378 53.441 52.037 0.043 0.000 0.627 514 A CB -0.400 18.762 19.000 0.269 0.000 0.815 514 A HN 0.241 nan 8.150 nan 0.000 0.443 515 R N -0.419 120.075 120.500 -0.011 0.000 2.073 515 R HA -0.081 4.259 4.340 0.000 0.000 0.234 515 R C 2.367 178.636 176.300 -0.051 0.000 1.134 515 R CA 1.526 57.621 56.100 -0.008 0.000 0.952 515 R CB -0.441 29.840 30.300 -0.031 0.000 0.850 515 R HN 0.490 nan 8.270 nan 0.000 0.433 516 A N 0.050 122.826 122.820 -0.074 0.000 2.015 516 A HA -0.097 4.223 4.320 0.000 0.000 0.219 516 A C 2.058 179.571 177.584 -0.118 0.000 1.163 516 A CA 1.151 53.137 52.037 -0.083 0.000 0.646 516 A CB -0.378 18.575 19.000 -0.078 0.000 0.806 516 A HN 0.262 nan 8.150 nan 0.000 0.448 517 I N -0.703 119.764 120.570 -0.172 0.000 2.406 517 I HA -0.151 4.019 4.170 0.000 0.000 0.249 517 I C 2.175 178.076 176.117 -0.359 0.000 1.122 517 I CA 0.863 61.989 61.300 -0.289 0.000 1.431 517 I CB -0.147 37.613 38.000 -0.400 0.000 1.087 517 I HN 0.264 nan 8.210 nan 0.000 0.424 518 I N 0.533 120.926 120.570 -0.295 0.000 2.252 518 I HA -0.261 3.909 4.170 0.000 0.000 0.245 518 I C 2.315 178.378 176.117 -0.088 0.000 1.102 518 I CA 1.509 62.702 61.300 -0.180 0.000 1.385 518 I CB -0.264 37.716 38.000 -0.034 0.000 1.064 518 I HN 0.217 nan 8.210 nan 0.000 0.414 519 E N -0.109 120.047 120.200 -0.072 0.000 2.152 519 E HA -0.190 4.160 4.350 0.000 0.000 0.192 519 E C 2.197 178.767 176.600 -0.051 0.000 0.983 519 E CA 1.276 57.649 56.400 -0.045 0.000 0.818 519 E CB -0.066 29.612 29.700 -0.037 0.000 0.758 519 E HN 0.296 nan 8.360 nan 0.000 0.467 520 S N 0.219 115.874 115.700 -0.075 0.000 2.481 520 S HA -0.056 4.414 4.470 0.000 0.000 0.231 520 S C 1.660 176.226 174.600 -0.057 0.000 0.996 520 S CA 0.746 58.906 58.200 -0.066 0.000 0.942 520 S CB 0.082 63.233 63.200 -0.082 0.000 0.768 520 S HN 0.119 nan 8.310 nan 0.000 0.520 521 R N 0.885 121.347 120.500 -0.064 0.000 2.397 521 R HA 0.230 4.570 4.340 0.000 0.000 0.241 521 R C 0.635 176.933 176.300 -0.002 0.000 0.914 521 R CA 0.280 56.363 56.100 -0.029 0.000 1.071 521 R CB 0.651 30.938 30.300 -0.022 0.000 1.116 521 R HN 0.464 nan 8.270 nan 0.000 0.524 522 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 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.203 63.200 0.004 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517