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_C 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 0.000 174.730 174.700 0.049 0.000 1.109 301 T CA 0.000 62.121 62.100 0.035 0.000 1.349 301 T CB 0.000 68.888 68.868 0.033 0.000 0.612 302 T N 2.949 117.533 114.554 0.050 0.000 2.921 302 T HA 0.729 5.100 4.350 0.034 0.000 0.297 302 T C -0.740 173.995 174.700 0.058 0.000 1.013 302 T CA -0.580 61.557 62.100 0.063 0.000 0.990 302 T CB 0.993 69.907 68.868 0.077 0.000 1.023 302 T HN 0.490 nan 8.240 nan 0.000 0.447 303 I N 3.059 123.668 120.570 0.065 0.000 2.466 303 I HA 0.603 4.793 4.170 0.034 0.000 0.289 303 I C -0.283 175.882 176.117 0.081 0.000 1.026 303 I CA -1.253 60.087 61.300 0.067 0.000 1.078 303 I CB 1.970 40.010 38.000 0.066 0.000 1.249 303 I HN 0.441 nan 8.210 nan 0.000 0.429 304 V N 2.843 122.807 119.914 0.085 0.000 2.864 304 V HA 1.031 5.172 4.120 0.034 0.000 0.314 304 V C -0.448 175.710 176.094 0.108 0.000 1.073 304 V CA -0.456 61.903 62.300 0.097 0.000 0.956 304 V CB 1.735 33.611 31.823 0.089 0.000 1.023 304 V HN 0.835 nan 8.190 nan 0.000 0.435 305 A N 4.246 127.139 122.820 0.123 0.000 2.486 305 A HA 0.972 5.312 4.320 0.034 0.000 0.300 305 A C -1.247 176.427 177.584 0.150 0.000 1.048 305 A CA -0.628 51.488 52.037 0.131 0.000 0.696 305 A CB 1.708 20.782 19.000 0.122 0.000 1.278 305 A HN 2.104 nan 8.150 nan 0.000 0.405 306 L N -1.246 120.079 121.223 0.170 0.000 2.466 306 L HA 0.713 5.073 4.340 0.034 0.000 0.258 306 L C -0.686 176.313 176.870 0.215 0.000 0.973 306 L CA -1.002 53.963 54.840 0.208 0.000 0.826 306 L CB 1.263 43.493 42.059 0.285 0.000 1.372 306 L HN 0.543 nan 8.230 nan 0.000 0.409 307 K N 1.554 122.082 120.400 0.214 0.000 2.205 307 K HA 0.629 4.970 4.320 0.034 0.000 0.279 307 K C -1.363 175.406 176.600 0.281 0.000 1.027 307 K CA -0.458 55.913 56.287 0.139 0.000 0.932 307 K CB 1.125 33.681 32.500 0.093 0.000 1.032 307 K HN 0.734 nan 8.250 nan 0.000 0.466 308 Y N -0.491 119.912 120.300 0.171 0.000 2.576 308 Y HA 0.517 5.089 4.550 0.036 0.000 0.346 308 Y C -2.995 172.957 175.900 0.087 0.000 1.018 308 Y CA -3.977 54.189 58.100 0.110 0.000 1.050 308 Y CB 0.332 38.842 38.460 0.084 0.000 1.280 308 Y HN 0.399 nan 8.280 nan 0.000 0.474 309 P HA 0.211 nan 4.420 nan 0.000 0.263 309 P C 0.732 178.185 177.300 0.254 0.000 1.195 309 P CA 2.183 65.399 63.100 0.193 0.000 0.762 309 P CB 0.664 32.453 31.700 0.149 0.000 0.799 310 G N 1.865 110.743 108.800 0.129 0.000 2.175 310 G HA2 0.003 3.983 3.960 0.034 0.000 0.244 310 G HA3 0.003 3.983 3.960 0.034 0.000 0.244 310 G C 0.380 175.346 174.900 0.110 0.000 0.982 310 G CA -0.141 45.066 45.100 0.177 0.000 0.641 310 G HN 0.971 nan 8.290 nan 0.000 0.527 311 G N -2.293 106.318 108.800 -0.316 0.000 2.435 311 G HA2 0.653 4.634 3.960 0.034 0.000 0.296 311 G HA3 0.653 4.634 3.960 0.034 0.000 0.296 311 G C -1.424 172.967 174.900 -0.849 0.000 1.240 311 G CA 0.464 45.273 45.100 -0.485 0.000 0.872 311 G HN 1.610 nan 8.290 nan 0.000 0.480 312 V N -1.114 118.467 119.914 -0.556 0.000 3.087 312 V HA 0.831 4.971 4.120 0.034 0.000 0.306 312 V C -1.289 174.851 176.094 0.077 0.000 1.187 312 V CA -0.536 61.632 62.300 -0.219 0.000 0.999 312 V CB 1.898 33.699 31.823 -0.037 0.000 1.049 312 V HN 1.555 nan 8.190 nan 0.000 0.431 313 V N 7.008 127.047 119.914 0.208 0.000 2.789 313 V HA 0.772 4.912 4.120 0.034 0.000 0.311 313 V C -0.744 175.450 176.094 0.167 0.000 1.073 313 V CA -0.518 61.926 62.300 0.239 0.000 0.921 313 V CB 1.876 33.878 31.823 0.299 0.000 1.009 313 V HN 1.056 nan 8.190 nan 0.000 0.426 314 M N 6.187 125.868 119.600 0.136 0.000 2.393 314 M HA 0.893 5.394 4.480 0.034 0.000 0.299 314 M C -1.062 175.292 176.300 0.089 0.000 1.103 314 M CA -0.359 55.008 55.300 0.113 0.000 0.910 314 M CB 1.887 34.553 32.600 0.109 0.000 1.659 314 M HN 0.939 nan 8.290 nan 0.000 0.445 315 A N 2.859 125.728 122.820 0.081 0.000 2.515 315 A HA 0.958 5.298 4.320 0.034 0.000 0.298 315 A C -0.882 176.735 177.584 0.055 0.000 1.059 315 A CA -0.462 51.614 52.037 0.065 0.000 0.698 315 A CB 1.874 20.919 19.000 0.074 0.000 1.289 315 A HN 0.975 nan 8.150 nan 0.000 0.404 316 G N 0.788 109.610 108.800 0.037 0.000 2.612 316 G HA2 0.587 4.567 3.960 0.034 0.000 0.298 316 G HA3 0.587 4.567 3.960 0.034 0.000 0.298 316 G C -0.957 173.959 174.900 0.027 0.000 1.336 316 G CA -0.281 44.835 45.100 0.027 0.000 0.953 316 G HN 0.880 nan 8.290 nan 0.000 0.482 317 D N -0.436 119.980 120.400 0.027 0.000 2.447 317 D HA 0.257 4.918 4.640 0.034 0.000 0.265 317 D C 0.188 176.492 176.300 0.006 0.000 1.250 317 D CA -0.554 53.459 54.000 0.022 0.000 1.046 317 D CB 1.267 42.078 40.800 0.017 0.000 1.095 317 D HN 0.242 nan 8.370 nan 0.000 0.555 318 R N -0.994 119.505 120.500 -0.001 0.000 2.509 318 R HA 0.161 4.522 4.340 0.034 0.000 0.297 318 R C 0.539 176.832 176.300 -0.011 0.000 0.951 318 R CA -0.421 55.675 56.100 -0.008 0.000 1.103 318 R CB 0.061 30.354 30.300 -0.012 0.000 1.283 318 R HN 0.477 nan 8.270 nan 0.000 0.534 319 R N 1.735 122.229 120.500 -0.011 0.000 2.457 319 R HA 0.303 4.664 4.340 0.034 0.000 0.284 319 R C -0.532 175.765 176.300 -0.005 0.000 1.024 319 R CA 0.005 56.097 56.100 -0.013 0.000 1.025 319 R CB 0.929 31.218 30.300 -0.019 0.000 1.063 319 R HN 0.055 nan 8.270 nan 0.000 0.493 320 S N 1.289 116.986 115.700 -0.005 0.000 2.548 320 S HA 0.580 5.071 4.470 0.034 0.000 0.286 320 S C -0.817 173.781 174.600 -0.004 0.000 1.098 320 S CA -0.743 57.457 58.200 -0.001 0.000 0.930 320 S CB 2.002 65.203 63.200 0.002 0.000 1.070 320 S HN 0.716 nan 8.310 nan 0.000 0.480 321 T N -0.890 113.663 114.554 -0.002 0.000 2.893 321 T HA 0.596 4.966 4.350 0.034 0.000 0.291 321 T C -1.011 173.688 174.700 -0.002 0.000 1.028 321 T CA -0.704 61.395 62.100 -0.003 0.000 0.995 321 T CB 1.759 70.625 68.868 -0.003 0.000 1.051 321 T HN 0.750 nan 8.240 nan 0.000 0.470 322 Q N 1.314 121.112 119.800 -0.003 0.000 2.456 322 Q HA 0.491 4.851 4.340 0.034 0.000 0.252 322 Q C 0.890 176.888 176.000 -0.003 0.000 1.042 322 Q CA 0.255 56.056 55.803 -0.003 0.000 0.766 322 Q CB 0.053 28.789 28.738 -0.004 0.000 1.196 322 Q HN 1.312 nan 8.270 nan 0.000 0.504 323 G N 3.772 112.571 108.800 -0.001 0.000 2.565 323 G HA2 -0.395 3.586 3.960 0.034 0.000 0.295 323 G HA3 -0.395 3.586 3.960 0.034 0.000 0.295 323 G C 0.570 175.469 174.900 -0.001 0.000 1.165 323 G CA 0.385 45.484 45.100 -0.000 0.000 0.977 323 G HN 0.634 nan 8.290 nan 0.000 0.546 324 N N 0.804 119.502 118.700 -0.003 0.000 2.415 324 N HA 0.140 4.901 4.740 0.034 0.000 0.176 324 N C 1.277 176.782 175.510 -0.008 0.000 1.042 324 N CA 0.566 53.613 53.050 -0.005 0.000 0.902 324 N CB -0.097 38.386 38.487 -0.006 0.000 0.986 324 N HN 0.566 nan 8.380 nan 0.000 0.447 325 M N 1.000 120.595 119.600 -0.007 0.000 2.217 325 M HA 0.185 4.686 4.480 0.034 0.000 0.354 325 M C 0.084 176.378 176.300 -0.010 0.000 1.225 325 M CA 0.019 55.314 55.300 -0.009 0.000 1.137 325 M CB 1.177 33.773 32.600 -0.008 0.000 1.576 325 M HN -0.163 nan 8.290 nan 0.000 0.461 326 I N 2.498 123.060 120.570 -0.013 0.000 2.436 326 I HA -0.019 4.171 4.170 0.034 0.000 0.289 326 I C 1.077 177.186 176.117 -0.012 0.000 1.083 326 I CA 0.171 61.462 61.300 -0.015 0.000 1.372 326 I CB 0.855 38.842 38.000 -0.020 0.000 1.408 326 I HN 0.843 nan 8.210 nan 0.000 0.516 327 S N 3.528 119.222 115.700 -0.010 0.000 2.523 327 S HA 0.377 4.867 4.470 0.034 0.000 0.217 327 S C 0.538 175.134 174.600 -0.007 0.000 0.996 327 S CA -0.057 58.139 58.200 -0.007 0.000 0.921 327 S CB 0.633 63.830 63.200 -0.005 0.000 0.829 327 S HN 0.731 nan 8.310 nan 0.000 0.495 328 G N 0.289 109.084 108.800 -0.009 0.000 2.732 328 G HA2 0.568 4.548 3.960 0.034 0.000 0.296 328 G HA3 0.568 4.548 3.960 0.034 0.000 0.296 328 G C -0.439 174.452 174.900 -0.014 0.000 1.448 328 G CA -0.964 44.132 45.100 -0.008 0.000 0.911 328 G HN 0.103 nan 8.290 nan 0.000 0.528 329 R N -0.260 120.231 120.500 -0.016 0.000 2.531 329 R HA 0.193 4.553 4.340 0.034 0.000 0.316 329 R C -0.045 176.240 176.300 -0.025 0.000 0.955 329 R CA 0.484 56.567 56.100 -0.027 0.000 1.120 329 R CB 1.029 31.307 30.300 -0.036 0.000 1.361 329 R HN 0.566 nan 8.270 nan 0.000 0.534 330 D N -0.693 119.701 120.400 -0.011 0.000 2.582 330 D HA 0.063 4.724 4.640 0.034 0.000 0.246 330 D C -0.058 176.246 176.300 0.007 0.000 1.334 330 D CA -0.332 53.667 54.000 -0.002 0.000 0.805 330 D CB 0.276 41.079 40.800 0.004 0.000 1.087 330 D HN -0.249 nan 8.370 nan 0.000 0.499 331 V N 1.147 121.064 119.914 0.005 0.000 2.617 331 V HA 0.071 4.212 4.120 0.034 0.000 0.304 331 V C 0.794 176.883 176.094 -0.007 0.000 1.040 331 V CA 0.102 62.408 62.300 0.010 0.000 1.149 331 V CB 0.310 32.139 31.823 0.010 0.000 0.914 331 V HN 0.169 nan 8.190 nan 0.000 0.487 332 R N 4.102 124.594 120.500 -0.013 0.000 2.255 332 R HA 0.425 4.785 4.340 0.034 0.000 0.326 332 R C 0.224 176.378 176.300 -0.244 0.000 0.986 332 R CA -0.515 55.523 56.100 -0.105 0.000 0.847 332 R CB 1.393 31.644 30.300 -0.083 0.000 1.111 332 R HN 0.650 nan 8.270 nan 0.000 0.452 333 K N 0.999 121.235 120.400 -0.272 0.000 2.402 333 K HA 0.179 4.520 4.320 0.034 0.000 0.204 333 K C -0.252 176.140 176.600 -0.346 0.000 1.056 333 K CA 0.097 56.237 56.287 -0.245 0.000 1.069 333 K CB 1.364 33.820 32.500 -0.073 0.000 0.888 333 K HN 0.186 nan 8.250 nan 0.000 0.546 334 V N 2.239 121.885 119.914 -0.447 0.000 2.378 334 V HA 0.324 4.465 4.120 0.034 0.000 0.288 334 V C -1.242 174.627 176.094 -0.375 0.000 1.016 334 V CA -0.813 61.318 62.300 -0.281 0.000 0.840 334 V CB 0.505 32.268 31.823 -0.101 0.000 0.994 334 V HN 0.052 nan 8.190 nan 0.000 0.431 335 Y N 3.871 124.218 120.300 0.079 0.000 2.376 335 Y HA 0.572 5.141 4.550 0.033 0.000 0.340 335 Y C 0.345 176.295 175.900 0.083 0.000 0.965 335 Y CA -1.197 56.948 58.100 0.075 0.000 1.078 335 Y CB 1.690 40.197 38.460 0.080 0.000 1.193 335 Y HN 0.468 nan 8.280 nan 0.000 0.452 336 I N 3.325 124.031 120.570 0.227 0.000 2.505 336 I HA 0.023 4.214 4.170 0.034 0.000 0.287 336 I C 0.863 177.068 176.117 0.146 0.000 1.104 336 I CA 0.390 61.781 61.300 0.152 0.000 1.387 336 I CB 0.801 38.857 38.000 0.094 0.000 1.404 336 I HN 0.835 nan 8.210 nan 0.000 0.528 337 T N 0.304 114.942 114.554 0.140 0.000 3.023 337 T HA 0.131 4.502 4.350 0.034 0.000 0.249 337 T C 0.166 174.871 174.700 0.009 0.000 1.050 337 T CA -0.027 62.130 62.100 0.096 0.000 1.088 337 T CB 0.055 69.033 68.868 0.182 0.000 0.946 337 T HN 0.720 nan 8.240 nan 0.000 0.480 338 D N -0.335 120.086 120.400 0.034 0.000 2.838 338 D HA 0.200 4.861 4.640 0.034 0.000 0.334 338 D C -0.307 176.003 176.300 0.016 0.000 1.315 338 D CA -0.600 53.410 54.000 0.017 0.000 0.917 338 D CB 0.110 40.915 40.800 0.007 0.000 1.435 338 D HN -0.250 nan 8.370 nan 0.000 0.517 339 D N -1.372 119.023 120.400 -0.007 0.000 2.265 339 D HA -0.102 4.559 4.640 0.034 0.000 0.208 339 D C 0.226 176.296 176.300 -0.383 0.000 0.977 339 D CA 1.417 55.306 54.000 -0.185 0.000 0.871 339 D CB -0.004 40.684 40.800 -0.187 0.000 0.925 339 D HN 0.358 nan 8.370 nan 0.000 0.485 340 Y N -1.058 119.289 120.300 0.079 0.000 2.738 340 Y HA 0.171 4.742 4.550 0.034 0.000 0.249 340 Y C 0.284 176.281 175.900 0.162 0.000 1.157 340 Y CA -0.407 57.762 58.100 0.116 0.000 1.189 340 Y CB 0.738 39.280 38.460 0.137 0.000 1.262 340 Y HN -0.205 nan 8.280 nan 0.000 0.554 341 T N -1.675 113.023 114.554 0.241 0.000 2.903 341 T HA 0.923 5.294 4.350 0.034 0.000 0.299 341 T C -0.772 174.049 174.700 0.201 0.000 1.093 341 T CA -0.814 61.443 62.100 0.261 0.000 1.002 341 T CB 2.273 71.314 68.868 0.287 0.000 1.127 341 T HN 0.084 nan 8.240 nan 0.000 0.488 342 A N 1.286 124.235 122.820 0.215 0.000 2.475 342 A HA 0.826 5.166 4.320 0.034 0.000 0.301 342 A C -0.386 177.319 177.584 0.201 0.000 1.059 342 A CA -0.893 51.258 52.037 0.190 0.000 0.710 342 A CB 1.818 20.907 19.000 0.149 0.000 1.288 342 A HN 0.916 nan 8.150 nan 0.000 0.408 343 T N 0.967 115.644 114.554 0.204 0.000 2.824 343 T HA 0.673 5.043 4.350 0.034 0.000 0.282 343 T C 0.092 174.881 174.700 0.149 0.000 0.993 343 T CA -0.097 62.105 62.100 0.169 0.000 0.967 343 T CB 1.710 70.675 68.868 0.161 0.000 0.960 343 T HN 1.173 nan 8.240 nan 0.000 0.441 344 G N 2.208 111.074 108.800 0.111 0.000 2.461 344 G HA2 0.741 4.721 3.960 0.034 0.000 0.323 344 G HA3 0.741 4.721 3.960 0.034 0.000 0.323 344 G C -0.987 173.971 174.900 0.097 0.000 1.229 344 G CA -0.643 44.505 45.100 0.080 0.000 0.941 344 G HN 0.736 nan 8.290 nan 0.000 0.477 345 I N 1.336 121.966 120.570 0.099 0.000 2.499 345 I HA 0.571 4.762 4.170 0.034 0.000 0.288 345 I C 0.177 176.349 176.117 0.091 0.000 1.048 345 I CA -0.938 60.435 61.300 0.120 0.000 1.062 345 I CB 2.308 40.414 38.000 0.178 0.000 1.238 345 I HN 0.573 nan 8.210 nan 0.000 0.426 346 A N 4.340 127.213 122.820 0.088 0.000 2.324 346 A HA 0.999 5.340 4.320 0.034 0.000 0.330 346 A C 0.224 177.844 177.584 0.060 0.000 1.165 346 A CA 0.142 52.219 52.037 0.066 0.000 0.813 346 A CB 1.293 20.332 19.000 0.064 0.000 1.197 346 A HN 1.159 nan 8.150 nan 0.000 0.484 347 G N -0.198 108.625 108.800 0.038 0.000 2.306 347 G HA2 0.204 4.185 3.960 0.034 0.000 0.262 347 G HA3 0.204 4.185 3.960 0.034 0.000 0.262 347 G C -0.160 174.740 174.900 -0.000 0.000 1.263 347 G CA -0.310 44.803 45.100 0.022 0.000 1.088 347 G HN 1.290 nan 8.290 nan 0.000 0.489 348 T N 1.804 116.345 114.554 -0.022 0.000 2.800 348 T HA 0.373 4.744 4.350 0.034 0.000 0.283 348 T C 1.885 176.552 174.700 -0.055 0.000 0.999 348 T CA 1.287 63.362 62.100 -0.042 0.000 1.176 348 T CB 0.909 69.739 68.868 -0.063 0.000 0.973 348 T HN 1.750 nan 8.240 nan 0.000 0.519 349 A N 4.463 127.263 122.820 -0.032 0.000 1.873 349 A HA -0.062 4.278 4.320 0.034 0.000 0.218 349 A C 2.604 180.160 177.584 -0.047 0.000 1.193 349 A CA 1.906 53.931 52.037 -0.020 0.000 0.629 349 A CB -1.163 17.833 19.000 -0.006 0.000 0.826 349 A HN 0.968 nan 8.150 nan 0.000 0.447 350 A N -0.834 121.948 122.820 -0.064 0.000 1.908 350 A HA -0.024 4.316 4.320 0.034 0.000 0.218 350 A C 2.239 179.732 177.584 -0.150 0.000 1.181 350 A CA 1.966 53.954 52.037 -0.083 0.000 0.627 350 A CB -0.916 18.040 19.000 -0.073 0.000 0.818 350 A HN 0.463 nan 8.150 nan 0.000 0.445 351 V N -0.368 119.416 119.914 -0.217 0.000 2.453 351 V HA -0.174 3.967 4.120 0.034 0.000 0.247 351 V C 3.017 178.779 176.094 -0.554 0.000 1.048 351 V CA 1.692 63.728 62.300 -0.441 0.000 1.049 351 V CB -1.207 30.330 31.823 -0.478 0.000 0.672 351 V HN 0.615 nan 8.190 nan 0.000 0.457 352 A N 0.116 122.776 122.820 -0.265 0.000 1.877 352 A HA -0.166 4.174 4.320 0.034 0.000 0.216 352 A C 2.396 179.990 177.584 0.017 0.000 1.186 352 A CA 2.196 54.189 52.037 -0.074 0.000 0.620 352 A CB -0.746 18.276 19.000 0.037 0.000 0.822 352 A HN 0.327 nan 8.150 nan 0.000 0.443 353 V N 0.060 119.970 119.914 -0.006 0.000 2.343 353 V HA -0.278 3.863 4.120 0.034 0.000 0.247 353 V C 2.415 178.477 176.094 -0.054 0.000 1.051 353 V CA 2.261 64.552 62.300 -0.016 0.000 1.036 353 V CB -0.927 30.883 31.823 -0.021 0.000 0.654 353 V HN 0.620 nan 8.190 nan 0.000 0.451 354 E N -0.395 119.756 120.200 -0.082 0.000 2.049 354 E HA -0.227 4.143 4.350 0.034 0.000 0.198 354 E C 2.204 178.856 176.600 0.087 0.000 1.007 354 E CA 1.680 58.051 56.400 -0.048 0.000 0.809 354 E CB -0.226 29.404 29.700 -0.116 0.000 0.749 354 E HN 0.501 nan 8.360 nan 0.000 0.450 355 F N 0.745 120.676 119.950 -0.031 0.000 2.043 355 F HA -0.232 4.320 4.527 0.042 0.000 0.297 355 F C 2.526 178.325 175.800 -0.001 0.000 1.121 355 F CA 1.176 59.151 58.000 -0.041 0.000 1.199 355 F CB -1.402 37.551 39.000 -0.078 0.000 0.968 355 F HN 0.018 nan 8.300 nan 0.000 0.478 356 A N -0.458 122.487 122.820 0.209 0.000 1.908 356 A HA -0.225 4.115 4.320 0.034 0.000 0.218 356 A C 2.416 180.021 177.584 0.035 0.000 1.181 356 A CA 1.940 54.053 52.037 0.126 0.000 0.627 356 A CB -0.794 18.224 19.000 0.031 0.000 0.818 356 A HN 0.327 nan 8.150 nan 0.000 0.445 357 R N -1.238 119.234 120.500 -0.046 0.000 2.062 357 R HA -0.071 4.290 4.340 0.034 0.000 0.231 357 R C 2.105 178.408 176.300 0.004 0.000 1.136 357 R CA 1.508 57.568 56.100 -0.068 0.000 0.948 357 R CB -0.414 29.832 30.300 -0.090 0.000 0.845 357 R HN 0.434 nan 8.270 nan 0.000 0.430 358 L N 0.096 121.349 121.223 0.049 0.000 2.083 358 L HA -0.184 4.177 4.340 0.034 0.000 0.209 358 L C 1.955 178.879 176.870 0.090 0.000 1.083 358 L CA 1.714 56.589 54.840 0.059 0.000 0.752 358 L CB -0.822 41.288 42.059 0.085 0.000 0.899 358 L HN 0.230 nan 8.230 nan 0.000 0.433 359 Y N 0.226 120.515 120.300 -0.018 0.000 2.145 359 Y HA -0.190 4.379 4.550 0.033 0.000 0.286 359 Y C 2.401 178.285 175.900 -0.028 0.000 1.145 359 Y CA 1.616 59.688 58.100 -0.046 0.000 1.148 359 Y CB -0.750 37.666 38.460 -0.073 0.000 0.981 359 Y HN 0.234 nan 8.280 nan 0.000 0.507 360 A N -0.754 122.034 122.820 -0.054 0.000 1.902 360 A HA -0.142 4.198 4.320 0.034 0.000 0.217 360 A C 2.399 179.923 177.584 -0.099 0.000 1.181 360 A CA 1.963 53.924 52.037 -0.127 0.000 0.623 360 A CB -1.314 17.663 19.000 -0.037 0.000 0.818 360 A HN 0.328 nan 8.150 nan 0.000 0.443 361 V N -0.005 119.879 119.914 -0.050 0.000 2.295 361 V HA -0.282 3.859 4.120 0.034 0.000 0.246 361 V C 2.542 178.631 176.094 -0.008 0.000 1.049 361 V CA 2.383 64.668 62.300 -0.025 0.000 1.024 361 V CB -0.676 31.130 31.823 -0.028 0.000 0.648 361 V HN 0.807 nan 8.190 nan 0.000 0.447 362 E N -0.322 119.855 120.200 -0.038 0.000 2.077 362 E HA -0.243 4.127 4.350 0.034 0.000 0.193 362 E C 2.174 178.780 176.600 0.011 0.000 0.989 362 E CA 1.228 57.627 56.400 -0.001 0.000 0.800 362 E CB -0.071 29.622 29.700 -0.010 0.000 0.746 362 E HN 0.357 nan 8.360 nan 0.000 0.452 363 L N 1.427 122.559 121.223 -0.151 0.000 2.017 363 L HA -0.169 4.192 4.340 0.034 0.000 0.208 363 L C 2.362 179.234 176.870 0.002 0.000 1.073 363 L CA 2.022 56.768 54.840 -0.156 0.000 0.745 363 L CB -0.845 41.018 42.059 -0.325 0.000 0.894 363 L HN 0.251 nan 8.230 nan 0.000 0.432 364 E N -1.939 118.266 120.200 0.008 0.000 2.152 364 E HA -0.255 4.116 4.350 0.034 0.000 0.192 364 E C 2.174 178.824 176.600 0.083 0.000 0.983 364 E CA 0.679 57.105 56.400 0.042 0.000 0.818 364 E CB 0.028 29.743 29.700 0.024 0.000 0.758 364 E HN 0.564 nan 8.360 nan 0.000 0.467 365 H N -0.678 118.399 119.070 0.011 0.000 2.319 365 H HA -0.217 4.359 4.556 0.033 0.000 0.299 365 H C 1.780 177.127 175.328 0.032 0.000 1.092 365 H CA 2.309 58.366 56.048 0.016 0.000 1.302 365 H CB -0.396 29.376 29.762 0.017 0.000 1.373 365 H HN 0.290 nan 8.280 nan 0.000 0.497 366 Y N 1.013 121.301 120.300 -0.019 0.000 2.145 366 Y HA -0.200 4.373 4.550 0.039 0.000 0.286 366 Y C 2.732 178.581 175.900 -0.085 0.000 1.145 366 Y CA 2.085 60.142 58.100 -0.072 0.000 1.148 366 Y CB -0.222 38.222 38.460 -0.026 0.000 0.981 366 Y HN 0.433 nan 8.280 nan 0.000 0.507 367 E N 0.235 120.515 120.200 0.135 0.000 2.058 367 E HA -0.260 4.111 4.350 0.034 0.000 0.194 367 E C 2.051 178.618 176.600 -0.056 0.000 0.997 367 E CA 1.711 58.151 56.400 0.068 0.000 0.801 367 E CB -0.094 29.655 29.700 0.081 0.000 0.746 367 E HN 0.484 nan 8.360 nan 0.000 0.450 368 K N 0.106 120.457 120.400 -0.082 0.000 2.097 368 K HA -0.101 4.240 4.320 0.034 0.000 0.205 368 K C 2.322 178.815 176.600 -0.178 0.000 1.050 368 K CA 1.068 57.291 56.287 -0.107 0.000 0.938 368 K CB -0.078 32.371 32.500 -0.085 0.000 0.718 368 K HN 0.222 nan 8.250 nan 0.000 0.442 369 L N 0.836 121.884 121.223 -0.293 0.000 2.056 369 L HA -0.151 4.209 4.340 0.034 0.000 0.207 369 L C 1.885 178.575 176.870 -0.299 0.000 1.078 369 L CA 1.094 55.739 54.840 -0.325 0.000 0.749 369 L CB -0.075 41.717 42.059 -0.445 0.000 0.901 369 L HN 0.144 nan 8.230 nan 0.000 0.433 370 E N -0.842 119.124 120.200 -0.390 0.000 2.476 370 E HA 0.119 4.490 4.350 0.034 0.000 0.199 370 E C 1.514 178.015 176.600 -0.165 0.000 1.021 370 E CA 0.750 56.942 56.400 -0.347 0.000 0.907 370 E CB 0.865 30.176 29.700 -0.649 0.000 0.974 370 E HN 0.430 nan 8.360 nan 0.000 0.489 371 G N 1.040 109.768 108.800 -0.119 0.000 2.205 371 G HA2 -0.269 3.712 3.960 0.034 0.000 0.261 371 G HA3 -0.269 3.712 3.960 0.034 0.000 0.261 371 G C 0.252 175.155 174.900 0.005 0.000 0.980 371 G CA 0.556 45.628 45.100 -0.046 0.000 0.632 371 G HN 0.294 nan 8.290 nan 0.000 0.533 372 V N 0.915 120.850 119.914 0.034 0.000 3.007 372 V HA 0.803 4.943 4.120 0.034 0.000 0.311 372 V C -2.402 173.805 176.094 0.187 0.000 1.120 372 V CA -1.878 60.485 62.300 0.106 0.000 0.980 372 V CB 2.455 34.349 31.823 0.118 0.000 1.033 372 V HN 0.036 nan 8.190 nan 0.000 0.429 373 P HA 0.276 nan 4.420 nan 0.000 0.274 373 P C -0.773 176.583 177.300 0.093 0.000 1.237 373 P CA -0.416 62.769 63.100 0.141 0.000 0.793 373 P CB 0.356 32.102 31.700 0.075 0.000 0.977 374 L N 1.769 122.946 121.223 -0.077 0.000 2.506 374 L HA 0.057 4.418 4.340 0.034 0.000 0.281 374 L C 1.281 178.057 176.870 -0.157 0.000 1.228 374 L CA 0.754 55.420 54.840 -0.290 0.000 0.850 374 L CB -0.869 40.931 42.059 -0.431 0.000 1.110 374 L HN 0.544 nan 8.230 nan 0.000 0.496 375 T N -0.101 114.372 114.554 -0.134 0.000 2.748 375 T HA 0.000 4.371 4.350 0.034 0.000 0.304 375 T C 1.193 175.835 174.700 -0.096 0.000 1.041 375 T CA -0.074 61.968 62.100 -0.097 0.000 1.033 375 T CB 0.121 68.974 68.868 -0.025 0.000 0.995 375 T HN 0.396 nan 8.240 nan 0.000 0.536 376 F N 1.553 121.394 119.950 -0.181 0.000 2.134 376 F HA 0.057 4.606 4.527 0.036 0.000 0.299 376 F C 2.634 178.342 175.800 -0.153 0.000 1.097 376 F CA 1.592 59.504 58.000 -0.147 0.000 1.264 376 F CB -1.060 37.857 39.000 -0.138 0.000 1.001 376 F HN 0.773 nan 8.300 nan 0.000 0.479 377 A N 0.244 122.997 122.820 -0.110 0.000 1.917 377 A HA -0.148 4.192 4.320 0.034 0.000 0.219 377 A C 2.522 179.907 177.584 -0.332 0.000 1.182 377 A CA 1.906 53.798 52.037 -0.241 0.000 0.633 377 A CB -1.826 17.100 19.000 -0.124 0.000 0.819 377 A HN 0.500 nan 8.150 nan 0.000 0.448 378 G N -0.475 108.170 108.800 -0.259 0.000 2.418 378 G HA2 -0.232 3.749 3.960 0.034 0.000 0.217 378 G HA3 -0.232 3.749 3.960 0.034 0.000 0.217 378 G C 1.665 176.388 174.900 -0.294 0.000 1.158 378 G CA 1.103 46.041 45.100 -0.270 0.000 0.771 378 G HN 0.603 nan 8.290 nan 0.000 0.545 379 K N -0.059 120.141 120.400 -0.333 0.000 2.057 379 K HA 0.040 4.380 4.320 0.034 0.000 0.207 379 K C 2.412 178.868 176.600 -0.241 0.000 1.049 379 K CA 0.897 57.026 56.287 -0.265 0.000 0.931 379 K CB -0.236 32.073 32.500 -0.319 0.000 0.714 379 K HN 0.326 nan 8.250 nan 0.000 0.440 380 I N 1.450 121.731 120.570 -0.482 0.000 2.179 380 I HA -0.308 3.882 4.170 0.034 0.000 0.242 380 I C 2.283 178.188 176.117 -0.353 0.000 1.088 380 I CA 1.080 62.118 61.300 -0.435 0.000 1.357 380 I CB -0.381 37.179 38.000 -0.734 0.000 1.051 380 I HN 0.210 nan 8.210 nan 0.000 0.409 381 N N 0.969 119.427 118.700 -0.404 0.000 2.069 381 N HA -0.176 4.584 4.740 0.034 0.000 0.191 381 N C 1.950 177.372 175.510 -0.145 0.000 1.031 381 N CA 1.410 54.291 53.050 -0.281 0.000 0.852 381 N CB -0.052 38.305 38.487 -0.217 0.000 1.018 381 N HN 0.100 nan 8.380 nan 0.000 0.423 382 R N 0.056 120.486 120.500 -0.117 0.000 2.081 382 R HA -0.088 4.272 4.340 0.034 0.000 0.235 382 R C 1.968 178.215 176.300 -0.088 0.000 1.131 382 R CA 0.572 56.646 56.100 -0.043 0.000 0.960 382 R CB -1.129 29.183 30.300 0.020 0.000 0.856 382 R HN 0.298 nan 8.270 nan 0.000 0.436 383 L N 0.930 122.032 121.223 -0.202 0.000 2.046 383 L HA -0.062 4.299 4.340 0.034 0.000 0.208 383 L C 2.238 178.762 176.870 -0.576 0.000 1.077 383 L CA 1.967 56.406 54.840 -0.669 0.000 0.747 383 L CB -0.887 40.506 42.059 -1.109 0.000 0.896 383 L HN 0.138 nan 8.230 nan 0.000 0.432 384 A N -0.387 122.294 122.820 -0.231 0.000 1.902 384 A HA -0.201 4.139 4.320 0.034 0.000 0.217 384 A C 2.296 179.857 177.584 -0.039 0.000 1.181 384 A CA 2.151 54.209 52.037 0.034 0.000 0.623 384 A CB -0.869 18.315 19.000 0.306 0.000 0.818 384 A HN 0.488 nan 8.150 nan 0.000 0.443 385 I N -0.969 119.569 120.570 -0.054 0.000 2.226 385 I HA -0.284 3.906 4.170 0.034 0.000 0.245 385 I C 2.708 178.780 176.117 -0.074 0.000 1.100 385 I CA 1.757 63.038 61.300 -0.032 0.000 1.374 385 I CB -0.195 37.795 38.000 -0.017 0.000 1.057 385 I HN 0.480 nan 8.210 nan 0.000 0.413 386 M N 0.259 119.764 119.600 -0.158 0.000 2.108 386 M HA -0.209 4.291 4.480 0.034 0.000 0.261 386 M C 2.275 178.425 176.300 -0.250 0.000 1.066 386 M CA 1.825 57.010 55.300 -0.192 0.000 1.107 386 M CB 0.007 32.426 32.600 -0.302 0.000 1.356 386 M HN 0.042 nan 8.290 nan 0.000 0.406 387 V N 0.381 120.041 119.914 -0.423 0.000 2.343 387 V HA -0.281 3.860 4.120 0.034 0.000 0.247 387 V C 2.412 178.495 176.094 -0.018 0.000 1.051 387 V CA 2.297 64.417 62.300 -0.301 0.000 1.036 387 V CB -0.943 30.691 31.823 -0.316 0.000 0.654 387 V HN 0.562 nan 8.190 nan 0.000 0.451 388 R N 0.678 121.170 120.500 -0.013 0.000 2.096 388 R HA -0.128 4.233 4.340 0.034 0.000 0.235 388 R C 2.263 178.591 176.300 0.046 0.000 1.127 388 R CA 1.734 57.855 56.100 0.035 0.000 0.968 388 R CB -0.828 29.495 30.300 0.039 0.000 0.861 388 R HN 0.506 nan 8.270 nan 0.000 0.440 389 G N -0.155 108.669 108.800 0.041 0.000 2.479 389 G HA2 -0.313 3.668 3.960 0.034 0.000 0.220 389 G HA3 -0.313 3.668 3.960 0.034 0.000 0.220 389 G C 1.199 176.149 174.900 0.082 0.000 1.115 389 G CA 0.949 46.083 45.100 0.056 0.000 0.757 389 G HN 0.427 nan 8.290 nan 0.000 0.560 390 N N -0.487 118.289 118.700 0.126 0.000 2.280 390 N HA 0.090 4.851 4.740 0.034 0.000 0.192 390 N C 1.793 177.358 175.510 0.091 0.000 1.109 390 N CA -0.202 52.928 53.050 0.134 0.000 0.855 390 N CB -0.017 38.622 38.487 0.253 0.000 0.974 390 N HN 0.154 nan 8.380 nan 0.000 0.482 391 L N 0.723 121.992 121.223 0.076 0.000 1.990 391 L HA -0.059 4.302 4.340 0.034 0.000 0.213 391 L C 2.050 178.944 176.870 0.040 0.000 1.072 391 L CA 2.125 57.000 54.840 0.057 0.000 0.755 391 L CB -1.210 40.877 42.059 0.047 0.000 0.889 391 L HN 0.189 nan 8.230 nan 0.000 0.432 392 A N -0.381 122.459 122.820 0.033 0.000 1.873 392 A HA -0.214 4.126 4.320 0.034 0.000 0.218 392 A C 2.474 180.069 177.584 0.018 0.000 1.193 392 A CA 2.568 54.618 52.037 0.023 0.000 0.629 392 A CB -1.424 17.587 19.000 0.020 0.000 0.826 392 A HN 0.645 nan 8.150 nan 0.000 0.447 393 A N -0.434 122.397 122.820 0.018 0.000 1.933 393 A HA 0.147 4.488 4.320 0.034 0.000 0.218 393 A C 2.500 180.088 177.584 0.007 0.000 1.175 393 A CA 2.198 54.239 52.037 0.006 0.000 0.628 393 A CB -1.013 17.985 19.000 -0.003 0.000 0.814 393 A HN 1.169 nan 8.150 nan 0.000 0.444 394 A N -0.753 122.080 122.820 0.021 0.000 1.933 394 A HA -0.101 4.239 4.320 0.034 0.000 0.218 394 A C 2.175 179.770 177.584 0.019 0.000 1.175 394 A CA 1.749 53.800 52.037 0.024 0.000 0.628 394 A CB -0.501 18.528 19.000 0.049 0.000 0.814 394 A HN 0.524 nan 8.150 nan 0.000 0.444 395 M N -0.536 119.075 119.600 0.019 0.000 2.460 395 M HA -0.091 4.410 4.480 0.034 0.000 0.263 395 M C 1.402 177.707 176.300 0.009 0.000 1.071 395 M CA 0.788 56.097 55.300 0.014 0.000 1.096 395 M CB 0.034 32.642 32.600 0.014 0.000 1.408 395 M HN 0.372 nan 8.290 nan 0.000 0.463 396 Q N -0.688 119.115 119.800 0.006 0.000 2.280 396 Q HA 0.193 4.554 4.340 0.034 0.000 0.201 396 Q C 1.217 177.216 176.000 -0.001 0.000 0.890 396 Q CA 0.788 56.592 55.803 0.002 0.000 0.947 396 Q CB 0.943 29.681 28.738 -0.001 0.000 1.081 396 Q HN 0.686 nan 8.270 nan 0.000 0.502 397 G N 0.874 109.674 108.800 0.000 0.000 2.179 397 G HA2 -0.214 3.766 3.960 0.034 0.000 0.220 397 G HA3 -0.214 3.766 3.960 0.034 0.000 0.220 397 G C 0.283 175.178 174.900 -0.009 0.000 0.990 397 G CA -0.362 44.737 45.100 -0.002 0.000 0.646 397 G HN 0.317 nan 8.290 nan 0.000 0.517 398 L N 1.385 122.599 121.223 -0.015 0.000 2.648 398 L HA 0.512 4.872 4.340 0.034 0.000 0.238 398 L C 0.453 177.302 176.870 -0.034 0.000 1.316 398 L CA -0.488 54.331 54.840 -0.034 0.000 1.241 398 L CB 0.211 42.242 42.059 -0.046 0.000 1.499 398 L HN 0.255 nan 8.230 nan 0.000 0.411 399 L N 1.739 122.954 121.223 -0.013 0.000 2.289 399 L HA 0.792 5.153 4.340 0.034 0.000 0.285 399 L C -0.149 176.729 176.870 0.013 0.000 1.049 399 L CA 0.076 54.924 54.840 0.014 0.000 0.804 399 L CB 1.330 43.406 42.059 0.028 0.000 1.195 399 L HN 0.273 nan 8.230 nan 0.000 0.428 400 A N 6.099 128.950 122.820 0.052 0.000 2.455 400 A HA 0.752 5.092 4.320 0.034 0.000 0.300 400 A C -1.619 176.102 177.584 0.228 0.000 1.040 400 A CA -0.532 51.558 52.037 0.087 0.000 0.697 400 A CB 1.138 20.112 19.000 -0.044 0.000 1.265 400 A HN 0.685 nan 8.150 nan 0.000 0.407 401 L N 3.234 124.560 121.223 0.173 0.000 2.349 401 L HA 0.513 4.874 4.340 0.034 0.000 0.278 401 L C -2.499 174.455 176.870 0.139 0.000 0.996 401 L CA -2.042 52.895 54.840 0.161 0.000 0.825 401 L CB 2.566 44.704 42.059 0.132 0.000 1.243 401 L HN 0.449 nan 8.230 nan 0.000 0.412 402 P HA 0.362 nan 4.420 nan 0.000 0.279 402 P C -1.215 176.176 177.300 0.152 0.000 1.252 402 P CA -0.608 62.495 63.100 0.006 0.000 0.811 402 P CB 1.449 32.945 31.700 -0.340 0.000 1.035 403 L N 2.521 123.836 121.223 0.152 0.000 2.356 403 L HA 0.583 4.944 4.340 0.034 0.000 0.277 403 L C -1.437 175.557 176.870 0.206 0.000 0.996 403 L CA -0.836 54.135 54.840 0.219 0.000 0.822 403 L CB 1.467 43.619 42.059 0.155 0.000 1.256 403 L HN 0.159 nan 8.230 nan 0.000 0.413 404 L N 5.122 126.522 121.223 0.294 0.000 2.313 404 L HA 0.921 5.281 4.340 0.034 0.000 0.283 404 L C -0.677 176.353 176.870 0.266 0.000 1.013 404 L CA -0.075 54.927 54.840 0.271 0.000 0.816 404 L CB 1.420 43.684 42.059 0.341 0.000 1.236 404 L HN 0.762 nan 8.230 nan 0.000 0.419 405 A N 3.336 126.303 122.820 0.246 0.000 2.355 405 A HA 0.967 5.307 4.320 0.034 0.000 0.317 405 A C -0.263 177.484 177.584 0.271 0.000 1.094 405 A CA 0.128 52.298 52.037 0.223 0.000 0.764 405 A CB 1.353 20.452 19.000 0.164 0.000 1.230 405 A HN 0.986 nan 8.150 nan 0.000 0.448 406 G N -0.640 108.293 108.800 0.221 0.000 2.660 406 G HA2 0.522 4.502 3.960 0.034 0.000 0.290 406 G HA3 0.522 4.502 3.960 0.034 0.000 0.290 406 G C -2.113 172.800 174.900 0.021 0.000 1.432 406 G CA -0.418 44.815 45.100 0.221 0.000 0.807 406 G HN 0.932 nan 8.290 nan 0.000 0.485 407 Y N 1.015 121.292 120.300 -0.039 0.000 2.326 407 Y HA 0.502 5.074 4.550 0.036 0.000 0.331 407 Y C -0.803 174.955 175.900 -0.238 0.000 0.962 407 Y CA -0.919 57.112 58.100 -0.116 0.000 1.167 407 Y CB 2.003 40.510 38.460 0.078 0.000 1.148 407 Y HN 0.454 nan 8.280 nan 0.000 0.463 408 D N 6.807 126.800 120.400 -0.677 0.000 2.374 408 D HA 0.064 4.725 4.640 0.034 0.000 0.240 408 D C 1.317 177.340 176.300 -0.462 0.000 1.229 408 D CA -0.080 53.601 54.000 -0.531 0.000 0.895 408 D CB 0.404 40.887 40.800 -0.527 0.000 1.046 408 D HN 0.723 nan 8.370 nan 0.000 0.498 409 I N 1.227 121.601 120.570 -0.326 0.000 2.567 409 I HA -0.161 4.030 4.170 0.034 0.000 0.257 409 I C 0.668 176.828 176.117 0.073 0.000 1.184 409 I CA 0.901 62.111 61.300 -0.148 0.000 1.451 409 I CB -0.268 37.578 38.000 -0.257 0.000 1.089 409 I HN 0.225 nan 8.210 nan 0.000 0.441 410 H N 1.742 120.724 119.070 -0.148 0.000 2.539 410 H HA 0.483 5.059 4.556 0.034 0.000 0.269 410 H C 1.194 176.456 175.328 -0.110 0.000 0.980 410 H CA -0.451 55.539 56.048 -0.097 0.000 1.152 410 H CB -0.348 29.377 29.762 -0.062 0.000 1.407 410 H HN 0.432 nan 8.280 nan 0.000 0.564 411 A N 0.270 123.056 122.820 -0.058 0.000 2.445 411 A HA 0.184 4.524 4.320 0.034 0.000 0.242 411 A C 1.438 178.978 177.584 -0.074 0.000 1.075 411 A CA 0.299 52.271 52.037 -0.108 0.000 0.777 411 A CB 0.418 19.279 19.000 -0.231 0.000 1.013 411 A HN 0.355 nan 8.150 nan 0.000 0.493 412 S N 0.298 115.962 115.700 -0.059 0.000 2.345 412 S HA -0.103 4.388 4.470 0.034 0.000 0.220 412 S C 0.762 175.338 174.600 -0.040 0.000 1.031 412 S CA 1.581 59.757 58.200 -0.040 0.000 0.996 412 S CB -0.204 62.977 63.200 -0.031 0.000 0.882 412 S HN 0.888 nan 8.310 nan 0.000 0.445 413 D N 1.467 121.835 120.400 -0.054 0.000 2.443 413 D HA 0.314 4.975 4.640 0.034 0.000 0.221 413 D C -2.155 174.109 176.300 -0.060 0.000 1.097 413 D CA -2.607 51.368 54.000 -0.041 0.000 0.865 413 D CB 1.341 42.122 40.800 -0.033 0.000 1.034 413 D HN -0.084 nan 8.370 nan 0.000 0.511 414 P HA -0.146 nan 4.420 nan 0.000 0.219 414 P C 1.275 178.604 177.300 0.048 0.000 1.146 414 P CA 0.794 63.907 63.100 0.022 0.000 0.808 414 P CB 0.338 32.102 31.700 0.106 0.000 0.779 415 Q N -0.431 119.388 119.800 0.031 0.000 2.170 415 Q HA -0.064 4.297 4.340 0.034 0.000 0.203 415 Q C 1.464 177.468 176.000 0.007 0.000 0.976 415 Q CA 1.772 57.601 55.803 0.043 0.000 0.858 415 Q CB -0.578 28.180 28.738 0.034 0.000 0.907 415 Q HN 0.363 nan 8.270 nan 0.000 0.433 416 S N -1.857 113.815 115.700 -0.046 0.000 2.651 416 S HA 0.501 4.992 4.470 0.034 0.000 0.246 416 S C 1.035 175.528 174.600 -0.177 0.000 1.039 416 S CA 0.124 58.277 58.200 -0.079 0.000 1.013 416 S CB 0.826 63.996 63.200 -0.051 0.000 0.861 416 S HN 0.215 nan 8.310 nan 0.000 0.485 417 A N 1.168 123.813 122.820 -0.291 0.000 2.238 417 A HA 0.537 4.878 4.320 0.034 0.000 0.208 417 A C 1.330 178.552 177.584 -0.603 0.000 1.177 417 A CA 0.241 51.943 52.037 -0.558 0.000 0.804 417 A CB -0.832 17.587 19.000 -0.968 0.000 0.823 417 A HN 0.691 nan 8.150 nan 0.000 0.482 418 G N 0.113 108.711 108.800 -0.338 0.000 2.432 418 G HA2 0.440 4.421 3.960 0.034 0.000 0.239 418 G HA3 0.440 4.421 3.960 0.034 0.000 0.239 418 G C -0.125 174.627 174.900 -0.248 0.000 1.291 418 G CA -0.357 44.612 45.100 -0.219 0.000 0.863 418 G HN 0.261 nan 8.290 nan 0.000 0.560 419 R N 1.096 121.451 120.500 -0.242 0.000 2.621 419 R HA 0.462 4.823 4.340 0.034 0.000 0.284 419 R C -0.991 175.306 176.300 -0.005 0.000 0.998 419 R CA -0.716 55.253 56.100 -0.219 0.000 0.895 419 R CB 2.190 32.106 30.300 -0.640 0.000 1.195 419 R HN 0.478 nan 8.270 nan 0.000 0.450 420 I N 2.239 122.837 120.570 0.047 0.000 2.466 420 I HA 0.419 4.609 4.170 0.034 0.000 0.289 420 I C -0.592 175.585 176.117 0.099 0.000 1.026 420 I CA -1.052 60.305 61.300 0.095 0.000 1.078 420 I CB 2.404 40.433 38.000 0.049 0.000 1.249 420 I HN 0.088 nan 8.210 nan 0.000 0.429 421 V N 4.542 124.534 119.914 0.129 0.000 2.588 421 V HA 0.496 4.637 4.120 0.034 0.000 0.304 421 V C -0.024 176.030 176.094 -0.067 0.000 1.042 421 V CA -0.565 61.737 62.300 0.003 0.000 0.877 421 V CB 1.988 33.793 31.823 -0.029 0.000 0.996 421 V HN 0.855 nan 8.190 nan 0.000 0.425 422 S N 3.540 119.121 115.700 -0.197 0.000 2.681 422 S HA 0.902 5.393 4.470 0.034 0.000 0.299 422 S C -1.045 173.321 174.600 -0.391 0.000 1.113 422 S CA -0.607 57.528 58.200 -0.109 0.000 1.013 422 S CB 1.702 64.889 63.200 -0.022 0.000 1.076 422 S HN 0.369 nan 8.310 nan 0.000 0.534 423 F N 0.407 120.384 119.950 0.044 0.000 2.578 423 F HA 0.465 5.010 4.527 0.030 0.000 0.311 423 F C -0.238 175.577 175.800 0.024 0.000 1.094 423 F CA -0.831 57.194 58.000 0.042 0.000 0.923 423 F CB 1.921 40.919 39.000 -0.004 0.000 1.230 423 F HN 0.773 nan 8.300 nan 0.000 0.450 424 D N 0.885 121.395 120.400 0.183 0.000 2.440 424 D HA 0.531 5.192 4.640 0.034 0.000 0.258 424 D C 0.667 177.038 176.300 0.117 0.000 1.092 424 D CA -0.668 53.398 54.000 0.111 0.000 1.016 424 D CB 1.190 42.017 40.800 0.045 0.000 1.141 424 D HN 0.529 nan 8.370 nan 0.000 0.552 425 A N -0.249 122.622 122.820 0.085 0.000 2.121 425 A HA 0.206 4.547 4.320 0.034 0.000 0.218 425 A C 1.837 179.464 177.584 0.073 0.000 1.154 425 A CA 1.415 53.502 52.037 0.083 0.000 0.679 425 A CB -0.953 18.087 19.000 0.066 0.000 0.795 425 A HN 0.667 nan 8.150 nan 0.000 0.458 426 A N -2.095 120.762 122.820 0.063 0.000 2.345 426 A HA 0.462 4.803 4.320 0.034 0.000 0.225 426 A C 1.585 179.210 177.584 0.068 0.000 1.243 426 A CA 1.002 53.070 52.037 0.052 0.000 0.875 426 A CB -0.587 18.432 19.000 0.031 0.000 0.929 426 A HN 1.725 nan 8.150 nan 0.000 0.502 427 G N -1.489 107.372 108.800 0.103 0.000 2.176 427 G HA2 -0.038 3.943 3.960 0.034 0.000 0.232 427 G HA3 -0.038 3.943 3.960 0.034 0.000 0.232 427 G C 0.728 175.765 174.900 0.229 0.000 0.986 427 G CA 0.084 45.278 45.100 0.156 0.000 0.643 427 G HN 1.407 nan 8.290 nan 0.000 0.522 428 G N 0.503 109.374 108.800 0.119 0.000 2.432 428 G HA2 0.455 4.435 3.960 0.034 0.000 0.239 428 G HA3 0.455 4.435 3.960 0.034 0.000 0.239 428 G C 0.499 175.428 174.900 0.049 0.000 1.291 428 G CA 0.421 45.518 45.100 -0.004 0.000 0.863 428 G HN 1.069 nan 8.290 nan 0.000 0.560 429 W N 1.328 122.536 121.300 -0.153 0.000 2.950 429 W HA 0.644 5.296 4.660 -0.014 0.000 0.340 429 W C -1.262 175.066 176.519 -0.318 0.000 1.139 429 W CA -1.605 55.488 57.345 -0.420 0.000 1.188 429 W CB 1.465 30.602 29.460 -0.539 0.000 1.426 429 W HN 0.482 nan 8.180 nan 0.000 0.531 430 N N 1.488 120.117 118.700 -0.118 0.000 2.430 430 N HA 0.405 5.165 4.740 0.034 0.000 0.290 430 N C -1.561 173.964 175.510 0.025 0.000 1.063 430 N CA -0.519 52.483 53.050 -0.079 0.000 0.883 430 N CB 1.832 40.232 38.487 -0.146 0.000 1.465 430 N HN 0.445 nan 8.380 nan 0.000 0.493 431 I N 1.965 122.620 120.570 0.141 0.000 2.421 431 I HA 0.112 4.303 4.170 0.034 0.000 0.291 431 I C 0.529 176.657 176.117 0.018 0.000 1.089 431 I CA -0.347 61.018 61.300 0.108 0.000 1.354 431 I CB 0.511 38.614 38.000 0.172 0.000 1.413 431 I HN 0.554 nan 8.210 nan 0.000 0.513 432 E N 6.029 126.221 120.200 -0.014 0.000 2.376 432 E HA 0.002 4.373 4.350 0.034 0.000 0.266 432 E C 0.171 176.729 176.600 -0.070 0.000 1.009 432 E CA 0.596 56.957 56.400 -0.065 0.000 0.902 432 E CB 0.640 30.289 29.700 -0.086 0.000 0.972 432 E HN 0.527 nan 8.360 nan 0.000 0.439 433 E N 3.084 123.228 120.200 -0.094 0.000 2.526 433 E HA 0.073 4.444 4.350 0.034 0.000 0.208 433 E C 0.169 176.707 176.600 -0.104 0.000 0.997 433 E CA 0.045 56.398 56.400 -0.077 0.000 0.961 433 E CB 0.517 30.183 29.700 -0.057 0.000 1.030 433 E HN 0.564 nan 8.360 nan 0.000 0.483 434 E N -0.064 120.020 120.200 -0.192 0.000 2.481 434 E HA 0.112 4.482 4.350 0.034 0.000 0.198 434 E C 0.946 177.313 176.600 -0.388 0.000 1.027 434 E CA 0.309 56.550 56.400 -0.264 0.000 0.900 434 E CB 1.007 30.490 29.700 -0.360 0.000 0.993 434 E HN 0.332 nan 8.360 nan 0.000 0.482 435 G N 1.290 109.907 108.800 -0.305 0.000 2.254 435 G HA2 -0.267 3.714 3.960 0.034 0.000 0.225 435 G HA3 -0.267 3.714 3.960 0.034 0.000 0.225 435 G C -0.119 174.591 174.900 -0.317 0.000 1.003 435 G CA 0.342 45.278 45.100 -0.274 0.000 0.622 435 G HN 0.309 nan 8.290 nan 0.000 0.507 436 Y N -1.623 118.473 120.300 -0.341 0.000 2.656 436 Y HA 0.867 5.439 4.550 0.037 0.000 0.334 436 Y C -0.739 175.089 175.900 -0.120 0.000 1.179 436 Y CA -1.120 56.842 58.100 -0.229 0.000 1.050 436 Y CB 0.992 39.264 38.460 -0.313 0.000 1.308 436 Y HN 0.502 nan 8.280 nan 0.000 0.456 437 Q N 1.401 121.306 119.800 0.175 0.000 2.633 437 Q HA 0.876 5.236 4.340 0.034 0.000 0.289 437 Q C -2.107 173.978 176.000 0.142 0.000 0.940 437 Q CA -0.104 55.765 55.803 0.110 0.000 0.785 437 Q CB 2.495 31.249 28.738 0.025 0.000 1.467 437 Q HN 1.455 nan 8.270 nan 0.000 0.401 438 A N 0.702 123.587 122.820 0.109 0.000 2.594 438 A HA 0.840 5.180 4.320 0.034 0.000 0.295 438 A C -1.742 175.888 177.584 0.076 0.000 1.071 438 A CA -0.194 51.901 52.037 0.096 0.000 0.685 438 A CB 1.788 20.846 19.000 0.097 0.000 1.285 438 A HN 0.823 nan 8.150 nan 0.000 0.405 439 V N 0.440 120.400 119.914 0.076 0.000 3.007 439 V HA 0.935 5.076 4.120 0.034 0.000 0.311 439 V C 0.289 176.422 176.094 0.064 0.000 1.120 439 V CA 1.080 63.422 62.300 0.069 0.000 0.980 439 V CB 1.903 33.777 31.823 0.086 0.000 1.033 439 V HN 2.895 nan 8.190 nan 0.000 0.429 440 G N 3.072 111.905 108.800 0.055 0.000 2.462 440 G HA2 -0.008 3.972 3.960 0.034 0.000 0.685 440 G HA3 -0.008 3.972 3.960 0.034 0.000 0.685 440 G C 0.584 175.513 174.900 0.049 0.000 1.295 440 G CA 0.387 45.519 45.100 0.053 0.000 0.941 440 G HN 2.025 nan 8.290 nan 0.000 0.554 441 S N -1.284 114.449 115.700 0.055 0.000 2.440 441 S HA 0.142 4.633 4.470 0.034 0.000 0.238 441 S C 2.009 176.675 174.600 0.110 0.000 1.010 441 S CA 1.993 60.233 58.200 0.066 0.000 0.972 441 S CB 0.013 63.253 63.200 0.067 0.000 0.774 441 S HN 2.162 nan 8.310 nan 0.000 0.501 442 G N 0.892 109.771 108.800 0.130 0.000 3.453 442 G HA2 0.268 4.248 3.960 0.034 0.000 0.263 442 G HA3 0.268 4.248 3.960 0.034 0.000 0.263 442 G C 1.202 176.197 174.900 0.158 0.000 1.060 442 G CA 0.313 45.560 45.100 0.246 0.000 0.793 442 G HN 0.619 nan 8.290 nan 0.000 0.532 443 S N 0.491 116.225 115.700 0.055 0.000 2.382 443 S HA -0.083 4.408 4.470 0.034 0.000 0.228 443 S C 2.180 176.768 174.600 -0.020 0.000 1.027 443 S CA 0.700 58.920 58.200 0.033 0.000 0.991 443 S CB -0.224 62.994 63.200 0.029 0.000 0.823 443 S HN 0.100 nan 8.310 nan 0.000 0.469 444 L N 0.683 121.812 121.223 -0.157 0.000 2.017 444 L HA 0.078 4.438 4.340 0.034 0.000 0.208 444 L C 2.356 179.100 176.870 -0.212 0.000 1.073 444 L CA 1.654 56.338 54.840 -0.260 0.000 0.745 444 L CB -1.196 40.568 42.059 -0.492 0.000 0.894 444 L HN 0.264 nan 8.230 nan 0.000 0.432 445 F N -0.706 119.258 119.950 0.023 0.000 2.134 445 F HA -0.160 4.389 4.527 0.036 0.000 0.299 445 F C 2.466 178.276 175.800 0.017 0.000 1.097 445 F CA 1.005 59.015 58.000 0.018 0.000 1.264 445 F CB -1.414 37.592 39.000 0.010 0.000 1.001 445 F HN 0.069 nan 8.300 nan 0.000 0.479 446 A N -0.011 122.921 122.820 0.186 0.000 1.902 446 A HA -0.185 4.156 4.320 0.034 0.000 0.217 446 A C 2.247 179.855 177.584 0.041 0.000 1.181 446 A CA 1.616 53.717 52.037 0.107 0.000 0.623 446 A CB -0.596 18.462 19.000 0.097 0.000 0.818 446 A HN 0.333 nan 8.150 nan 0.000 0.443 447 K N -0.354 120.078 120.400 0.054 0.000 2.103 447 K HA -0.005 4.335 4.320 0.034 0.000 0.204 447 K C 2.238 178.861 176.600 0.039 0.000 1.052 447 K CA 1.213 57.545 56.287 0.075 0.000 0.945 447 K CB -0.096 32.501 32.500 0.162 0.000 0.722 447 K HN 0.401 nan 8.250 nan 0.000 0.443 448 S N 0.462 116.190 115.700 0.047 0.000 2.423 448 S HA -0.113 4.377 4.470 0.034 0.000 0.231 448 S C 1.956 176.575 174.600 0.032 0.000 1.014 448 S CA 1.164 59.395 58.200 0.052 0.000 0.965 448 S CB -0.069 63.171 63.200 0.066 0.000 0.785 448 S HN 0.290 nan 8.310 nan 0.000 0.495 449 S N 1.281 116.996 115.700 0.025 0.000 2.357 449 S HA 0.043 4.534 4.470 0.034 0.000 0.221 449 S C 1.915 176.475 174.600 -0.067 0.000 1.031 449 S CA 0.873 59.079 58.200 0.011 0.000 0.982 449 S CB -0.293 62.934 63.200 0.045 0.000 0.853 449 S HN 0.427 nan 8.310 nan 0.000 0.458 450 M N 1.055 120.537 119.600 -0.196 0.000 2.159 450 M HA -0.097 4.403 4.480 0.034 0.000 0.263 450 M C 2.317 178.367 176.300 -0.416 0.000 1.063 450 M CA 1.444 56.487 55.300 -0.428 0.000 1.110 450 M CB -0.382 31.675 32.600 -0.904 0.000 1.374 450 M HN 0.316 nan 8.290 nan 0.000 0.411 451 K N 0.532 120.771 120.400 -0.269 0.000 2.089 451 K HA -0.205 4.136 4.320 0.034 0.000 0.210 451 K C 1.803 178.440 176.600 0.062 0.000 1.048 451 K CA 1.364 57.672 56.287 0.035 0.000 0.926 451 K CB 0.137 32.705 32.500 0.113 0.000 0.714 451 K HN 0.156 nan 8.250 nan 0.000 0.448 452 K N 0.052 120.467 120.400 0.024 0.000 2.262 452 K HA 0.033 4.374 4.320 0.034 0.000 0.200 452 K C 1.921 178.546 176.600 0.040 0.000 1.049 452 K CA 0.642 56.954 56.287 0.041 0.000 0.979 452 K CB 0.276 32.796 32.500 0.033 0.000 0.773 452 K HN 0.254 nan 8.250 nan 0.000 0.474 453 L N -0.762 120.477 121.223 0.027 0.000 2.513 453 L HA 0.062 4.423 4.340 0.034 0.000 0.222 453 L C 2.033 178.944 176.870 0.070 0.000 1.096 453 L CA 0.062 54.921 54.840 0.031 0.000 0.857 453 L CB -0.234 41.833 42.059 0.013 0.000 1.026 453 L HN -0.014 nan 8.230 nan 0.000 0.469 454 Y N 1.718 121.990 120.300 -0.047 0.000 2.333 454 Y HA -0.276 4.296 4.550 0.036 0.000 0.290 454 Y C 2.790 178.718 175.900 0.047 0.000 1.144 454 Y CA 1.239 59.341 58.100 0.004 0.000 1.228 454 Y CB -0.205 38.291 38.460 0.060 0.000 0.985 454 Y HN 0.267 nan 8.280 nan 0.000 0.542 455 S N -0.802 114.893 115.700 -0.008 0.000 2.469 455 S HA -0.221 4.269 4.470 0.034 0.000 0.238 455 S C 1.548 176.085 174.600 -0.106 0.000 0.998 455 S CA 1.264 59.420 58.200 -0.074 0.000 0.957 455 S CB -0.487 62.715 63.200 0.004 0.000 0.764 455 S HN 0.681 nan 8.310 nan 0.000 0.514 456 Q N 0.621 120.371 119.800 -0.084 0.000 2.451 456 Q HA 0.215 4.576 4.340 0.034 0.000 0.206 456 Q C -0.354 175.588 176.000 -0.096 0.000 0.947 456 Q CA 0.083 55.844 55.803 -0.070 0.000 0.937 456 Q CB 0.161 28.876 28.738 -0.038 0.000 1.025 456 Q HN 0.409 nan 8.270 nan 0.000 0.511 457 V N 1.899 121.709 119.914 -0.173 0.000 2.427 457 V HA 0.038 4.178 4.120 0.034 0.000 0.268 457 V C 1.013 177.027 176.094 -0.133 0.000 1.046 457 V CA 0.783 62.990 62.300 -0.154 0.000 0.970 457 V CB 0.895 32.593 31.823 -0.208 0.000 1.001 457 V HN 0.359 nan 8.190 nan 0.000 0.476 458 T N -0.840 113.674 114.554 -0.068 0.000 3.041 458 T HA 0.267 4.638 4.350 0.034 0.000 0.276 458 T C -0.005 174.689 174.700 -0.010 0.000 0.948 458 T CA 0.245 62.323 62.100 -0.037 0.000 0.885 458 T CB 0.331 69.175 68.868 -0.041 0.000 1.175 458 T HN 0.695 nan 8.240 nan 0.000 0.529 459 D N -0.863 119.507 120.400 -0.051 0.000 2.713 459 D HA 0.404 5.065 4.640 0.034 0.000 0.306 459 D C 1.298 177.337 176.300 -0.435 0.000 1.299 459 D CA -0.197 53.730 54.000 -0.122 0.000 0.823 459 D CB 0.599 41.337 40.800 -0.104 0.000 1.353 459 D HN -0.024 nan 8.370 nan 0.000 0.447 460 G N -0.473 107.847 108.800 -0.801 0.000 2.442 460 G HA2 -0.276 3.705 3.960 0.034 0.000 0.219 460 G HA3 -0.276 3.705 3.960 0.034 0.000 0.219 460 G C 0.961 175.540 174.900 -0.534 0.000 1.141 460 G CA 1.121 45.456 45.100 -1.275 0.000 0.763 460 G HN 0.568 nan 8.290 nan 0.000 0.554 461 D N 0.626 120.842 120.400 -0.307 0.000 2.084 461 D HA -0.121 4.540 4.640 0.034 0.000 0.196 461 D C 2.995 179.215 176.300 -0.133 0.000 0.985 461 D CA 1.620 55.516 54.000 -0.173 0.000 0.826 461 D CB -0.120 40.606 40.800 -0.123 0.000 0.978 461 D HN 0.415 nan 8.370 nan 0.000 0.456 462 S N -0.340 115.284 115.700 -0.126 0.000 2.402 462 S HA -0.039 4.452 4.470 0.034 0.000 0.229 462 S C 2.237 176.807 174.600 -0.049 0.000 1.021 462 S CA 1.242 59.395 58.200 -0.078 0.000 0.974 462 S CB -0.694 62.464 63.200 -0.070 0.000 0.800 462 S HN 0.232 nan 8.310 nan 0.000 0.484 463 G N 2.023 110.781 108.800 -0.070 0.000 2.418 463 G HA2 -0.130 3.850 3.960 0.034 0.000 0.217 463 G HA3 -0.130 3.850 3.960 0.034 0.000 0.217 463 G C 1.361 176.297 174.900 0.060 0.000 1.158 463 G CA 1.023 46.154 45.100 0.051 0.000 0.771 463 G HN 0.466 nan 8.290 nan 0.000 0.545 464 L N 0.602 121.817 121.223 -0.014 0.000 2.046 464 L HA 0.097 4.458 4.340 0.034 0.000 0.208 464 L C 2.732 179.610 176.870 0.013 0.000 1.077 464 L CA 2.139 56.985 54.840 0.011 0.000 0.747 464 L CB -0.605 41.437 42.059 -0.029 0.000 0.896 464 L HN 0.256 nan 8.230 nan 0.000 0.432 465 R N -1.102 119.391 120.500 -0.011 0.000 2.073 465 R HA -0.138 4.223 4.340 0.034 0.000 0.234 465 R C 2.076 178.382 176.300 0.010 0.000 1.134 465 R CA 1.965 58.058 56.100 -0.012 0.000 0.952 465 R CB -0.350 29.931 30.300 -0.031 0.000 0.850 465 R HN 0.337 nan 8.270 nan 0.000 0.433 466 V N 1.064 120.993 119.914 0.025 0.000 2.407 466 V HA -0.212 3.929 4.120 0.034 0.000 0.248 466 V C 2.480 178.606 176.094 0.054 0.000 1.055 466 V CA 1.841 64.165 62.300 0.040 0.000 1.049 466 V CB -0.643 31.221 31.823 0.067 0.000 0.662 466 V HN 0.562 nan 8.190 nan 0.000 0.455 467 A N -0.184 122.680 122.820 0.073 0.000 1.877 467 A HA -0.170 4.171 4.320 0.034 0.000 0.216 467 A C 2.383 180.013 177.584 0.077 0.000 1.186 467 A CA 2.145 54.231 52.037 0.081 0.000 0.620 467 A CB -0.702 18.358 19.000 0.100 0.000 0.822 467 A HN 0.339 nan 8.150 nan 0.000 0.443 468 V N -0.069 119.887 119.914 0.070 0.000 2.407 468 V HA -0.250 3.890 4.120 0.034 0.000 0.248 468 V C 2.494 178.653 176.094 0.109 0.000 1.055 468 V CA 2.300 64.651 62.300 0.085 0.000 1.049 468 V CB -0.671 31.189 31.823 0.061 0.000 0.662 468 V HN 0.785 nan 8.190 nan 0.000 0.455 469 E N 0.145 120.389 120.200 0.073 0.000 2.152 469 E HA -0.159 4.211 4.350 0.034 0.000 0.192 469 E C 2.221 178.899 176.600 0.130 0.000 0.983 469 E CA 1.093 57.542 56.400 0.082 0.000 0.818 469 E CB -0.189 29.522 29.700 0.018 0.000 0.758 469 E HN 0.570 nan 8.360 nan 0.000 0.467 470 A N 0.747 123.621 122.820 0.089 0.000 1.902 470 A HA -0.150 4.190 4.320 0.034 0.000 0.217 470 A C 2.039 179.687 177.584 0.108 0.000 1.181 470 A CA 0.939 53.024 52.037 0.080 0.000 0.623 470 A CB -0.518 18.504 19.000 0.037 0.000 0.818 470 A HN 0.296 nan 8.150 nan 0.000 0.443 471 L N -1.745 119.546 121.223 0.113 0.000 2.046 471 L HA -0.147 4.213 4.340 0.034 0.000 0.208 471 L C 2.317 179.255 176.870 0.113 0.000 1.077 471 L CA 1.910 56.815 54.840 0.107 0.000 0.747 471 L CB -1.408 40.715 42.059 0.106 0.000 0.896 471 L HN 0.596 nan 8.230 nan 0.000 0.432 472 Y N 0.616 120.935 120.300 0.033 0.000 2.128 472 Y HA -0.299 4.272 4.550 0.034 0.000 0.284 472 Y C 2.446 178.349 175.900 0.005 0.000 1.154 472 Y CA 2.061 60.174 58.100 0.021 0.000 1.149 472 Y CB -0.130 38.344 38.460 0.024 0.000 0.976 472 Y HN 0.276 nan 8.280 nan 0.000 0.505 473 D N -0.150 120.354 120.400 0.174 0.000 2.144 473 D HA -0.182 4.478 4.640 0.034 0.000 0.199 473 D C 2.243 178.532 176.300 -0.018 0.000 0.984 473 D CA 1.341 55.386 54.000 0.075 0.000 0.834 473 D CB -0.461 40.412 40.800 0.121 0.000 0.955 473 D HN 0.500 nan 8.370 nan 0.000 0.465 474 A N 1.192 124.037 122.820 0.041 0.000 1.877 474 A HA -0.073 4.268 4.320 0.034 0.000 0.216 474 A C 2.342 179.885 177.584 -0.068 0.000 1.186 474 A CA 2.221 54.297 52.037 0.066 0.000 0.620 474 A CB -0.662 18.408 19.000 0.117 0.000 0.822 474 A HN 0.240 nan 8.150 nan 0.000 0.443 475 A N -0.437 122.315 122.820 -0.114 0.000 1.969 475 A HA -0.161 4.179 4.320 0.034 0.000 0.218 475 A C 1.833 179.265 177.584 -0.254 0.000 1.169 475 A CA 2.019 53.952 52.037 -0.173 0.000 0.635 475 A CB -0.596 18.285 19.000 -0.198 0.000 0.810 475 A HN 0.481 nan 8.150 nan 0.000 0.445 476 D N -0.281 119.926 120.400 -0.321 0.000 2.178 476 D HA -0.112 4.549 4.640 0.034 0.000 0.201 476 D C 0.844 176.959 176.300 -0.310 0.000 0.980 476 D CA 1.395 55.207 54.000 -0.313 0.000 0.842 476 D CB -0.027 40.611 40.800 -0.270 0.000 0.948 476 D HN 0.406 nan 8.370 nan 0.000 0.472 477 D N -0.995 119.137 120.400 -0.446 0.000 2.449 477 D HA 0.054 4.714 4.640 0.034 0.000 0.210 477 D C -0.390 175.513 176.300 -0.662 0.000 1.094 477 D CA 0.045 53.602 54.000 -0.739 0.000 0.846 477 D CB 0.567 40.475 40.800 -1.487 0.000 1.003 477 D HN 0.176 nan 8.370 nan 0.000 0.504 478 D N -0.057 120.128 120.400 -0.357 0.000 2.549 478 D HA 0.084 4.745 4.640 0.034 0.000 0.251 478 D C 1.107 177.365 176.300 -0.069 0.000 1.153 478 D CA -0.440 53.502 54.000 -0.098 0.000 0.861 478 D CB 1.505 42.365 40.800 0.100 0.000 1.207 478 D HN -0.190 nan 8.370 nan 0.000 0.543 479 S N 2.449 118.119 115.700 -0.049 0.000 2.474 479 S HA -0.055 4.436 4.470 0.034 0.000 0.235 479 S C 1.685 176.270 174.600 -0.026 0.000 0.997 479 S CA 0.582 58.754 58.200 -0.046 0.000 0.949 479 S CB -0.039 63.139 63.200 -0.037 0.000 0.766 479 S HN 0.436 nan 8.310 nan 0.000 0.517 480 A N 0.650 123.468 122.820 -0.003 0.000 2.251 480 A HA 0.360 4.701 4.320 0.034 0.000 0.209 480 A C 0.850 178.437 177.584 0.004 0.000 1.187 480 A CA 0.151 52.191 52.037 0.005 0.000 0.823 480 A CB -0.182 18.831 19.000 0.022 0.000 0.846 480 A HN 0.437 nan 8.150 nan 0.000 0.486 481 T N 0.277 114.828 114.554 -0.004 0.000 2.823 481 T HA 0.539 4.910 4.350 0.034 0.000 0.279 481 T C 0.258 174.935 174.700 -0.039 0.000 0.998 481 T CA -0.029 62.066 62.100 -0.007 0.000 0.994 481 T CB 1.592 70.467 68.868 0.012 0.000 0.960 481 T HN 0.309 nan 8.240 nan 0.000 0.448 482 G N 1.296 110.075 108.800 -0.035 0.000 2.356 482 G HA2 0.573 4.553 3.960 0.034 0.000 0.298 482 G HA3 0.573 4.553 3.960 0.034 0.000 0.298 482 G C 0.348 175.209 174.900 -0.065 0.000 1.145 482 G CA -0.610 44.457 45.100 -0.055 0.000 0.850 482 G HN 0.866 nan 8.290 nan 0.000 0.487 483 G N 1.209 109.949 108.800 -0.101 0.000 2.557 483 G HA2 0.584 4.565 3.960 0.034 0.000 0.292 483 G HA3 0.584 4.565 3.960 0.034 0.000 0.292 483 G C -2.446 172.417 174.900 -0.062 0.000 1.237 483 G CA -1.123 43.913 45.100 -0.107 0.000 0.978 483 G HN 0.524 nan 8.290 nan 0.000 0.498 484 P HA 0.117 nan 4.420 nan 0.000 0.264 484 P C -0.841 176.337 177.300 -0.204 0.000 1.193 484 P CA 0.056 63.115 63.100 -0.068 0.000 0.763 484 P CB 0.772 32.589 31.700 0.195 0.000 0.810 485 D N 3.406 123.553 120.400 -0.422 0.000 2.467 485 D HA 0.101 4.762 4.640 0.034 0.000 0.220 485 D C 0.600 176.679 176.300 -0.369 0.000 1.103 485 D CA -0.337 53.478 54.000 -0.308 0.000 0.886 485 D CB 0.521 41.177 40.800 -0.240 0.000 1.025 485 D HN -0.016 nan 8.370 nan 0.000 0.514 486 L N 3.809 124.925 121.223 -0.178 0.000 2.240 486 L HA -0.039 4.322 4.340 0.034 0.000 0.211 486 L C 2.339 179.188 176.870 -0.036 0.000 1.106 486 L CA 0.705 55.509 54.840 -0.060 0.000 0.793 486 L CB -0.401 41.684 42.059 0.043 0.000 0.927 486 L HN 0.341 nan 8.230 nan 0.000 0.446 487 V N -0.631 119.251 119.914 -0.052 0.000 2.307 487 V HA -0.221 3.919 4.120 0.034 0.000 0.245 487 V C 2.494 178.566 176.094 -0.036 0.000 1.045 487 V CA 1.593 63.875 62.300 -0.031 0.000 1.024 487 V CB -0.435 31.369 31.823 -0.031 0.000 0.651 487 V HN 0.393 nan 8.190 nan 0.000 0.449 488 R N -0.247 120.210 120.500 -0.071 0.000 2.246 488 R HA 0.216 4.576 4.340 0.034 0.000 0.199 488 R C 1.461 177.726 176.300 -0.059 0.000 0.984 488 R CA 0.663 56.727 56.100 -0.062 0.000 1.015 488 R CB 0.095 30.351 30.300 -0.074 0.000 0.930 488 R HN 0.583 nan 8.270 nan 0.000 0.475 489 G N 2.010 110.744 108.800 -0.110 0.000 2.256 489 G HA2 -0.249 3.732 3.960 0.034 0.000 0.272 489 G HA3 -0.249 3.732 3.960 0.034 0.000 0.272 489 G C -0.128 174.698 174.900 -0.123 0.000 1.076 489 G CA -0.096 44.982 45.100 -0.036 0.000 0.882 489 G HN 0.216 nan 8.290 nan 0.000 0.497 490 I N -0.479 119.821 120.570 -0.450 0.000 2.433 490 I HA 0.722 4.913 4.170 0.034 0.000 0.292 490 I C 0.021 175.772 176.117 -0.610 0.000 1.001 490 I CA -1.018 60.100 61.300 -0.303 0.000 1.119 490 I CB 1.261 39.159 38.000 -0.169 0.000 1.289 490 I HN 0.020 nan 8.210 nan 0.000 0.438 491 F N 5.069 125.028 119.950 0.015 0.000 2.620 491 F HA 0.584 5.131 4.527 0.034 0.000 0.320 491 F C -2.289 173.521 175.800 0.017 0.000 1.069 491 F CA -2.485 55.528 58.000 0.021 0.000 0.953 491 F CB 0.949 39.962 39.000 0.023 0.000 1.322 491 F HN 0.181 nan 8.300 nan 0.000 0.479 492 P HA 0.092 nan 4.420 nan 0.000 0.267 492 P C -0.486 176.881 177.300 0.111 0.000 1.201 492 P CA -0.113 63.062 63.100 0.125 0.000 0.775 492 P CB 0.374 32.148 31.700 0.123 0.000 0.854 493 T N -1.179 113.412 114.554 0.060 0.000 2.943 493 T HA 0.805 5.176 4.350 0.034 0.000 0.284 493 T C -0.572 174.149 174.700 0.034 0.000 1.015 493 T CA -0.786 61.337 62.100 0.039 0.000 1.042 493 T CB 1.449 70.319 68.868 0.002 0.000 1.055 493 T HN 0.459 nan 8.240 nan 0.000 0.500 494 A N 1.185 124.025 122.820 0.033 0.000 2.549 494 A HA 0.727 5.068 4.320 0.034 0.000 0.297 494 A C -1.158 176.453 177.584 0.044 0.000 1.061 494 A CA -0.806 51.257 52.037 0.043 0.000 0.690 494 A CB 1.823 20.853 19.000 0.051 0.000 1.287 494 A HN 0.892 nan 8.150 nan 0.000 0.402 495 V N 2.489 122.440 119.914 0.061 0.000 2.604 495 V HA 0.523 4.663 4.120 0.034 0.000 0.305 495 V C -0.477 175.676 176.094 0.098 0.000 1.043 495 V CA -0.391 61.950 62.300 0.069 0.000 0.888 495 V CB 1.774 33.640 31.823 0.072 0.000 0.995 495 V HN 0.769 nan 8.190 nan 0.000 0.429 496 I N 5.041 125.669 120.570 0.097 0.000 2.441 496 I HA 0.549 4.740 4.170 0.034 0.000 0.295 496 I C -0.893 175.291 176.117 0.113 0.000 0.994 496 I CA -0.552 60.837 61.300 0.148 0.000 1.144 496 I CB 2.000 40.090 38.000 0.150 0.000 1.314 496 I HN 0.453 nan 8.210 nan 0.000 0.445 497 I N 5.431 126.077 120.570 0.127 0.000 2.466 497 I HA 0.365 4.555 4.170 0.034 0.000 0.289 497 I C -1.088 175.040 176.117 0.018 0.000 1.026 497 I CA -0.508 60.834 61.300 0.072 0.000 1.078 497 I CB 1.900 39.974 38.000 0.124 0.000 1.249 497 I HN 0.548 nan 8.210 nan 0.000 0.429 498 D N 4.461 124.784 120.400 -0.128 0.000 2.867 498 D HA 0.456 5.117 4.640 0.034 0.000 0.308 498 D C 0.701 176.560 176.300 -0.736 0.000 1.202 498 D CA -0.523 53.242 54.000 -0.392 0.000 1.035 498 D CB 0.791 41.526 40.800 -0.107 0.000 1.427 498 D HN 0.361 nan 8.370 nan 0.000 0.570 499 A N -0.357 122.015 122.820 -0.747 0.000 1.940 499 A HA -0.167 4.174 4.320 0.034 0.000 0.219 499 A C 1.354 178.919 177.584 -0.032 0.000 1.176 499 A CA 1.941 53.727 52.037 -0.419 0.000 0.631 499 A CB -0.912 18.005 19.000 -0.138 0.000 0.814 499 A HN 0.529 nan 8.150 nan 0.000 0.446 500 D N -0.916 119.434 120.400 -0.083 0.000 2.350 500 D HA 0.314 4.975 4.640 0.034 0.000 0.216 500 D C 1.223 177.433 176.300 -0.151 0.000 0.968 500 D CA 1.376 55.343 54.000 -0.054 0.000 0.894 500 D CB -0.071 40.698 40.800 -0.051 0.000 0.909 500 D HN 0.713 nan 8.370 nan 0.000 0.520 501 G N -0.270 108.382 108.800 -0.246 0.000 2.422 501 G HA2 0.180 4.161 3.960 0.034 0.000 0.607 501 G HA3 0.180 4.161 3.960 0.034 0.000 0.607 501 G C -0.854 173.882 174.900 -0.273 0.000 1.270 501 G CA -0.436 44.325 45.100 -0.564 0.000 0.992 501 G HN 0.383 nan 8.290 nan 0.000 0.499 502 A N -0.635 122.034 122.820 -0.252 0.000 2.320 502 A HA 0.851 5.192 4.320 0.034 0.000 0.287 502 A C 0.583 178.132 177.584 -0.058 0.000 1.181 502 A CA 0.412 52.400 52.037 -0.082 0.000 0.831 502 A CB 0.553 19.536 19.000 -0.028 0.000 1.102 502 A HN 2.372 nan 8.150 nan 0.000 0.513 503 V N 0.250 120.155 119.914 -0.016 0.000 2.876 503 V HA 0.530 4.670 4.120 0.034 0.000 0.312 503 V C -0.775 175.329 176.094 0.017 0.000 1.085 503 V CA -1.172 61.125 62.300 -0.006 0.000 0.945 503 V CB 1.934 33.749 31.823 -0.013 0.000 1.017 503 V HN 0.732 nan 8.190 nan 0.000 0.428 504 D N 2.460 122.871 120.400 0.018 0.000 2.425 504 D HA 0.301 4.961 4.640 0.034 0.000 0.247 504 D C 0.043 176.353 176.300 0.017 0.000 1.147 504 D CA 0.267 54.281 54.000 0.024 0.000 0.879 504 D CB 1.964 42.780 40.800 0.026 0.000 1.179 504 D HN 0.546 nan 8.370 nan 0.000 0.456 505 V N 4.873 124.799 119.914 0.019 0.000 2.530 505 V HA 0.129 4.270 4.120 0.034 0.000 0.282 505 V C -1.839 174.255 176.094 -0.000 0.000 1.048 505 V CA -1.322 60.983 62.300 0.008 0.000 0.997 505 V CB 0.782 32.611 31.823 0.011 0.000 0.987 505 V HN 0.413 nan 8.190 nan 0.000 0.477 506 P HA 0.056 nan 4.420 nan 0.000 0.268 506 P C 0.912 178.191 177.300 -0.036 0.000 1.204 506 P CA 0.017 63.106 63.100 -0.019 0.000 0.768 506 P CB 0.584 32.268 31.700 -0.028 0.000 0.842 507 E N 2.617 122.803 120.200 -0.024 0.000 2.114 507 E HA -0.269 4.102 4.350 0.034 0.000 0.199 507 E C 1.536 178.041 176.600 -0.158 0.000 1.008 507 E CA 2.017 58.390 56.400 -0.044 0.000 0.810 507 E CB -0.148 29.567 29.700 0.024 0.000 0.739 507 E HN 0.516 nan 8.360 nan 0.000 0.456 508 S N 0.246 115.873 115.700 -0.122 0.000 2.383 508 S HA -0.232 4.258 4.470 0.034 0.000 0.229 508 S C 2.098 176.588 174.600 -0.183 0.000 1.030 508 S CA 1.312 59.418 58.200 -0.156 0.000 1.002 508 S CB -0.384 62.763 63.200 -0.088 0.000 0.829 508 S HN 0.288 nan 8.310 nan 0.000 0.467 509 R N 0.681 121.100 120.500 -0.136 0.000 2.090 509 R HA 0.221 4.582 4.340 0.034 0.000 0.228 509 R C 2.234 178.446 176.300 -0.147 0.000 1.110 509 R CA 1.220 57.249 56.100 -0.118 0.000 0.973 509 R CB -0.327 29.927 30.300 -0.077 0.000 0.869 509 R HN 0.511 nan 8.270 nan 0.000 0.440 510 I N 0.468 120.938 120.570 -0.167 0.000 2.315 510 I HA -0.186 4.005 4.170 0.034 0.000 0.248 510 I C 2.446 178.365 176.117 -0.330 0.000 1.117 510 I CA 1.091 62.295 61.300 -0.160 0.000 1.404 510 I CB -0.272 37.684 38.000 -0.074 0.000 1.071 510 I HN 0.247 nan 8.210 nan 0.000 0.419 511 A N 0.363 122.773 122.820 -0.684 0.000 1.902 511 A HA -0.279 4.061 4.320 0.034 0.000 0.217 511 A C 2.321 179.650 177.584 -0.424 0.000 1.181 511 A CA 2.033 53.389 52.037 -1.134 0.000 0.623 511 A CB -0.647 17.597 19.000 -1.261 0.000 0.818 511 A HN 0.506 nan 8.150 nan 0.000 0.443 512 E N -0.655 119.380 120.200 -0.275 0.000 2.051 512 E HA -0.193 4.177 4.350 0.034 0.000 0.192 512 E C 1.833 178.369 176.600 -0.107 0.000 0.991 512 E CA 1.178 57.489 56.400 -0.148 0.000 0.799 512 E CB -0.165 29.463 29.700 -0.119 0.000 0.748 512 E HN 0.347 nan 8.360 nan 0.000 0.449 513 L N 1.079 122.238 121.223 -0.107 0.000 2.012 513 L HA -0.176 4.184 4.340 0.034 0.000 0.210 513 L C 2.528 179.362 176.870 -0.059 0.000 1.073 513 L CA 2.106 56.902 54.840 -0.073 0.000 0.748 513 L CB -1.460 40.565 42.059 -0.056 0.000 0.891 513 L HN 0.242 nan 8.230 nan 0.000 0.431 514 A N -0.846 121.958 122.820 -0.027 0.000 1.908 514 A HA -0.245 4.096 4.320 0.034 0.000 0.218 514 A C 2.492 180.082 177.584 0.009 0.000 1.181 514 A CA 1.817 53.885 52.037 0.051 0.000 0.627 514 A CB -0.489 18.670 19.000 0.264 0.000 0.818 514 A HN 0.362 nan 8.150 nan 0.000 0.445 515 R N -0.689 119.818 120.500 0.012 0.000 2.096 515 R HA -0.061 4.300 4.340 0.034 0.000 0.235 515 R C 2.476 178.753 176.300 -0.038 0.000 1.127 515 R CA 1.204 57.309 56.100 0.007 0.000 0.968 515 R CB -0.428 29.876 30.300 0.007 0.000 0.861 515 R HN 0.531 nan 8.270 nan 0.000 0.440 516 A N 1.015 123.800 122.820 -0.059 0.000 1.902 516 A HA -0.146 4.195 4.320 0.034 0.000 0.217 516 A C 2.121 179.642 177.584 -0.104 0.000 1.181 516 A CA 1.233 53.228 52.037 -0.069 0.000 0.623 516 A CB -0.477 18.484 19.000 -0.066 0.000 0.818 516 A HN 0.188 nan 8.150 nan 0.000 0.443 517 I N -0.310 120.167 120.570 -0.155 0.000 2.163 517 I HA -0.284 3.907 4.170 0.034 0.000 0.243 517 I C 2.353 178.285 176.117 -0.308 0.000 1.085 517 I CA 1.449 62.589 61.300 -0.267 0.000 1.347 517 I CB -0.355 37.394 38.000 -0.419 0.000 1.044 517 I HN 0.315 nan 8.210 nan 0.000 0.408 518 I N 0.552 120.962 120.570 -0.267 0.000 2.127 518 I HA -0.312 3.879 4.170 0.034 0.000 0.241 518 I C 2.506 178.583 176.117 -0.068 0.000 1.075 518 I CA 1.663 62.878 61.300 -0.141 0.000 1.334 518 I CB -0.426 37.566 38.000 -0.013 0.000 1.040 518 I HN 0.252 nan 8.210 nan 0.000 0.405 519 E N 0.152 120.319 120.200 -0.054 0.000 2.085 519 E HA -0.251 4.120 4.350 0.034 0.000 0.194 519 E C 2.250 178.827 176.600 -0.040 0.000 0.994 519 E CA 1.661 58.041 56.400 -0.033 0.000 0.801 519 E CB -0.173 29.510 29.700 -0.028 0.000 0.743 519 E HN 0.361 nan 8.360 nan 0.000 0.453 520 S N 0.448 116.112 115.700 -0.061 0.000 2.400 520 S HA -0.157 4.334 4.470 0.034 0.000 0.232 520 S C 1.750 176.324 174.600 -0.044 0.000 1.025 520 S CA 1.057 59.224 58.200 -0.054 0.000 0.993 520 S CB -0.049 63.108 63.200 -0.071 0.000 0.808 520 S HN 0.166 nan 8.310 nan 0.000 0.478 521 R N 0.631 121.101 120.500 -0.051 0.000 2.300 521 R HA 0.294 4.655 4.340 0.034 0.000 0.199 521 R C 0.761 177.063 176.300 0.002 0.000 0.920 521 R CA 0.003 56.091 56.100 -0.019 0.000 1.046 521 R CB 0.058 30.353 30.300 -0.009 0.000 0.984 521 R HN 0.264 nan 8.270 nan 0.000 0.493 522 S N 0.000 115.698 115.700 -0.003 0.000 2.498 522 S HA 0.000 4.491 4.470 0.034 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