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 2fhh_1_E 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 0.000 174.735 174.700 0.059 0.000 1.109 301 T CA 0.000 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.896 68.868 0.046 0.000 0.612 302 T N 3.059 117.650 114.554 0.061 0.000 3.071 302 T HA 0.598 4.948 4.350 0.000 0.000 0.311 302 T C -0.977 173.764 174.700 0.069 0.000 1.042 302 T CA -0.692 61.451 62.100 0.072 0.000 1.028 302 T CB 0.837 69.758 68.868 0.089 0.000 1.068 302 T HN 0.437 nan 8.240 nan 0.000 0.451 303 I N 2.797 123.411 120.570 0.073 0.000 2.530 303 I HA 0.706 4.876 4.170 0.000 0.000 0.297 303 I C -0.379 175.791 176.117 0.089 0.000 1.011 303 I CA -1.075 60.270 61.300 0.076 0.000 1.107 303 I CB 1.759 39.805 38.000 0.077 0.000 1.285 303 I HN 0.357 nan 8.210 nan 0.000 0.436 304 V N 4.283 124.255 119.914 0.097 0.000 2.841 304 V HA 0.882 5.002 4.120 0.000 0.000 0.310 304 V C -0.761 175.405 176.094 0.120 0.000 1.090 304 V CA -0.389 61.979 62.300 0.113 0.000 0.930 304 V CB 2.211 34.106 31.823 0.121 0.000 1.014 304 V HN 0.950 nan 8.190 nan 0.000 0.425 305 A N 6.129 129.027 122.820 0.130 0.000 2.393 305 A HA 0.923 5.243 4.320 0.000 0.000 0.306 305 A C -1.624 176.056 177.584 0.159 0.000 1.050 305 A CA -0.514 51.605 52.037 0.136 0.000 0.724 305 A CB 1.479 20.551 19.000 0.121 0.000 1.248 305 A HN 0.764 nan 8.150 nan 0.000 0.424 306 L N 1.294 122.628 121.223 0.186 0.000 2.362 306 L HA 0.579 4.920 4.340 0.000 0.000 0.271 306 L C -0.070 176.937 176.870 0.228 0.000 1.002 306 L CA -0.640 54.348 54.840 0.247 0.000 0.818 306 L CB 2.408 44.653 42.059 0.311 0.000 1.298 306 L HN 0.754 nan 8.230 nan 0.000 0.420 307 K N 2.287 122.837 120.400 0.250 0.000 2.265 307 K HA 0.479 4.799 4.320 0.000 0.000 0.267 307 K C -1.442 175.322 176.600 0.272 0.000 0.994 307 K CA -0.503 55.875 56.287 0.152 0.000 0.860 307 K CB 1.114 33.681 32.500 0.111 0.000 1.099 307 K HN 0.434 nan 8.250 nan 0.000 0.448 308 Y N 2.078 122.475 120.300 0.162 0.000 2.659 308 Y HA 0.537 5.087 4.550 0.000 0.000 0.333 308 Y C -2.058 173.894 175.900 0.088 0.000 1.064 308 Y CA -2.667 55.495 58.100 0.104 0.000 1.141 308 Y CB 0.266 38.764 38.460 0.063 0.000 1.316 308 Y HN 0.406 nan 8.280 nan 0.000 0.509 309 P HA -0.214 nan 4.420 nan 0.000 0.215 309 P C 1.521 178.907 177.300 0.143 0.000 1.163 309 P CA 2.936 66.142 63.100 0.177 0.000 0.894 309 P CB -0.440 31.368 31.700 0.180 0.000 0.791 310 G N -0.982 108.010 108.800 0.320 0.000 2.446 310 G HA2 0.083 4.043 3.960 0.000 0.000 0.217 310 G HA3 0.083 4.043 3.960 0.000 0.000 0.217 310 G C 1.024 175.931 174.900 0.010 0.000 1.168 310 G CA 1.416 46.666 45.100 0.251 0.000 0.771 310 G HN 0.646 nan 8.290 nan 0.000 0.551 311 G N -1.646 106.771 108.800 -0.638 0.000 2.818 311 G HA2 0.492 4.452 3.960 0.000 0.000 0.109 311 G HA3 0.492 4.452 3.960 0.000 0.000 0.109 311 G C -1.294 173.181 174.900 -0.707 0.000 1.206 311 G CA 0.435 45.311 45.100 -0.374 0.000 1.243 311 G HN 1.057 nan 8.290 nan 0.000 0.609 312 V N -1.820 117.890 119.914 -0.341 0.000 3.007 312 V HA 0.880 5.000 4.120 0.000 0.000 0.311 312 V C -0.936 175.238 176.094 0.132 0.000 1.120 312 V CA -1.009 61.228 62.300 -0.105 0.000 0.980 312 V CB 1.345 33.175 31.823 0.011 0.000 1.033 312 V HN 1.275 nan 8.190 nan 0.000 0.429 313 V N 4.454 124.499 119.914 0.219 0.000 2.656 313 V HA 0.777 4.897 4.120 0.000 0.000 0.307 313 V C -0.680 175.511 176.094 0.162 0.000 1.051 313 V CA -0.563 61.868 62.300 0.218 0.000 0.893 313 V CB 1.809 33.785 31.823 0.255 0.000 0.999 313 V HN 1.091 nan 8.190 nan 0.000 0.426 314 M N 6.234 125.912 119.600 0.131 0.000 2.326 314 M HA 0.871 5.351 4.480 0.000 0.000 0.306 314 M C -0.929 175.427 176.300 0.093 0.000 1.054 314 M CA -0.433 54.936 55.300 0.115 0.000 0.922 314 M CB 1.855 34.522 32.600 0.113 0.000 1.632 314 M HN 0.876 nan 8.290 nan 0.000 0.436 315 A N 3.002 125.875 122.820 0.089 0.000 2.486 315 A HA 0.935 5.255 4.320 0.000 0.000 0.300 315 A C -0.888 176.737 177.584 0.068 0.000 1.048 315 A CA -0.482 51.599 52.037 0.073 0.000 0.696 315 A CB 1.797 20.846 19.000 0.082 0.000 1.278 315 A HN 0.936 nan 8.150 nan 0.000 0.405 316 G N 1.078 109.907 108.800 0.048 0.000 2.659 316 G HA2 0.574 4.534 3.960 0.000 0.000 0.296 316 G HA3 0.574 4.534 3.960 0.000 0.000 0.296 316 G C -0.694 174.228 174.900 0.038 0.000 1.369 316 G CA -0.205 44.921 45.100 0.044 0.000 0.937 316 G HN 0.907 nan 8.290 nan 0.000 0.485 317 D N -0.371 120.054 120.400 0.041 0.000 2.273 317 D HA 0.083 4.724 4.640 0.000 0.000 0.247 317 D C 0.099 176.408 176.300 0.016 0.000 1.313 317 D CA -0.212 53.808 54.000 0.034 0.000 0.974 317 D CB 0.895 41.713 40.800 0.029 0.000 1.157 317 D HN 0.446 nan 8.370 nan 0.000 0.533 318 R N -0.950 119.555 120.500 0.008 0.000 2.566 318 R HA 0.187 4.527 4.340 0.000 0.000 0.388 318 R C 0.405 176.704 176.300 -0.002 0.000 0.989 318 R CA -0.657 55.443 56.100 0.000 0.000 1.164 318 R CB -0.172 30.127 30.300 -0.001 0.000 1.459 318 R HN 0.272 nan 8.270 nan 0.000 0.553 319 R N 2.147 122.646 120.500 -0.002 0.000 2.594 319 R HA 0.204 4.544 4.340 0.000 0.000 0.272 319 R C -0.506 175.797 176.300 0.005 0.000 1.074 319 R CA 0.272 56.370 56.100 -0.003 0.000 1.105 319 R CB 0.800 31.096 30.300 -0.006 0.000 1.008 319 R HN 0.107 nan 8.270 nan 0.000 0.472 320 S N 2.222 117.924 115.700 0.004 0.000 2.677 320 S HA 0.370 4.840 4.470 0.000 0.000 0.283 320 S C -1.078 173.525 174.600 0.005 0.000 1.159 320 S CA -0.589 57.616 58.200 0.009 0.000 1.001 320 S CB 1.570 64.777 63.200 0.011 0.000 1.032 320 S HN 0.686 nan 8.310 nan 0.000 0.487 321 T N 2.428 116.986 114.554 0.007 0.000 2.932 321 T HA 0.607 4.957 4.350 0.000 0.000 0.289 321 T C -1.410 173.293 174.700 0.005 0.000 1.039 321 T CA -0.406 61.697 62.100 0.005 0.000 1.024 321 T CB 1.781 70.653 68.868 0.006 0.000 1.090 321 T HN 0.793 nan 8.240 nan 0.000 0.496 322 Q N 2.390 122.192 119.800 0.003 0.000 2.650 322 Q HA 0.497 4.837 4.340 0.000 0.000 0.239 322 Q C 0.200 176.201 176.000 0.002 0.000 0.893 322 Q CA 0.067 55.872 55.803 0.003 0.000 0.755 322 Q CB 0.343 29.082 28.738 0.001 0.000 1.349 322 Q HN 1.245 nan 8.270 nan 0.000 0.461 323 G N 3.643 112.445 108.800 0.004 0.000 2.498 323 G HA2 -0.338 3.622 3.960 0.000 0.000 0.251 323 G HA3 -0.338 3.622 3.960 0.000 0.000 0.251 323 G C -0.272 174.630 174.900 0.004 0.000 1.170 323 G CA 0.019 45.121 45.100 0.004 0.000 0.944 323 G HN 0.877 nan 8.290 nan 0.000 0.567 324 N N -0.055 118.647 118.700 0.002 0.000 2.839 324 N HA 0.493 5.233 4.740 0.000 0.000 0.314 324 N C -0.075 175.433 175.510 -0.002 0.000 1.449 324 N CA -0.260 52.790 53.050 0.001 0.000 1.050 324 N CB 0.480 38.967 38.487 0.001 0.000 1.364 324 N HN 0.465 nan 8.380 nan 0.000 0.512 325 M N 1.738 121.337 119.600 -0.002 0.000 2.151 325 M HA 0.356 4.836 4.480 0.000 0.000 0.290 325 M C -0.985 175.313 176.300 -0.004 0.000 0.965 325 M CA -0.676 54.622 55.300 -0.003 0.000 0.930 325 M CB 2.458 35.056 32.600 -0.003 0.000 1.560 325 M HN 0.144 nan 8.290 nan 0.000 0.438 326 I N 2.606 123.172 120.570 -0.007 0.000 2.587 326 I HA -0.043 4.127 4.170 0.000 0.000 0.284 326 I C 1.092 177.205 176.117 -0.006 0.000 1.134 326 I CA 0.641 61.936 61.300 -0.008 0.000 1.410 326 I CB 0.852 38.844 38.000 -0.013 0.000 1.392 326 I HN 0.758 nan 8.210 nan 0.000 0.545 327 S N 3.218 118.916 115.700 -0.004 0.000 2.666 327 S HA 0.467 4.937 4.470 0.000 0.000 0.239 327 S C 0.273 174.873 174.600 -0.001 0.000 1.031 327 S CA -0.071 58.128 58.200 -0.002 0.000 1.015 327 S CB 0.587 63.787 63.200 0.000 0.000 0.981 327 S HN 0.771 nan 8.310 nan 0.000 0.547 328 G N 1.262 110.061 108.800 -0.002 0.000 2.755 328 G HA2 0.556 4.516 3.960 0.000 0.000 0.297 328 G HA3 0.556 4.516 3.960 0.000 0.000 0.297 328 G C -0.345 174.551 174.900 -0.007 0.000 1.441 328 G CA -1.049 44.051 45.100 -0.001 0.000 0.964 328 G HN 0.209 nan 8.290 nan 0.000 0.540 329 R N 0.166 120.661 120.500 -0.009 0.000 2.541 329 R HA 0.268 4.608 4.340 0.000 0.000 0.332 329 R C -0.472 175.817 176.300 -0.019 0.000 0.951 329 R CA -0.058 56.030 56.100 -0.020 0.000 1.136 329 R CB 0.913 31.196 30.300 -0.028 0.000 1.449 329 R HN 0.454 nan 8.270 nan 0.000 0.531 330 D N 0.425 120.821 120.400 -0.006 0.000 2.914 330 D HA 0.068 4.708 4.640 0.000 0.000 0.349 330 D C -0.263 176.041 176.300 0.006 0.000 1.540 330 D CA -0.354 53.647 54.000 0.000 0.000 0.778 330 D CB 0.047 40.850 40.800 0.005 0.000 1.213 330 D HN -0.131 nan 8.370 nan 0.000 0.451 331 V N 1.243 121.160 119.914 0.005 0.000 2.637 331 V HA 0.207 4.327 4.120 0.000 0.000 0.296 331 V C 0.978 177.062 176.094 -0.016 0.000 1.046 331 V CA -0.297 62.008 62.300 0.008 0.000 1.066 331 V CB 0.838 32.670 31.823 0.015 0.000 0.968 331 V HN 0.108 nan 8.190 nan 0.000 0.483 332 R N 4.337 124.816 120.500 -0.035 0.000 2.287 332 R HA 0.284 4.624 4.340 0.000 0.000 0.327 332 R C 0.353 176.483 176.300 -0.284 0.000 1.109 332 R CA -0.328 55.693 56.100 -0.133 0.000 1.013 332 R CB 0.633 30.855 30.300 -0.129 0.000 1.126 332 R HN 0.655 nan 8.270 nan 0.000 0.503 333 K N 0.739 121.010 120.400 -0.215 0.000 2.426 333 K HA 0.105 4.426 4.320 0.000 0.000 0.193 333 K C 0.356 176.771 176.600 -0.308 0.000 1.028 333 K CA 0.402 56.571 56.287 -0.196 0.000 1.047 333 K CB 0.696 33.169 32.500 -0.045 0.000 0.821 333 K HN 0.155 nan 8.250 nan 0.000 0.513 334 V N 1.541 121.212 119.914 -0.405 0.000 2.448 334 V HA 0.303 4.423 4.120 0.000 0.000 0.295 334 V C -1.119 174.741 176.094 -0.390 0.000 1.025 334 V CA -0.833 61.309 62.300 -0.263 0.000 0.859 334 V CB 0.897 32.674 31.823 -0.077 0.000 0.988 334 V HN 0.044 nan 8.190 nan 0.000 0.431 335 Y N 3.886 124.234 120.300 0.080 0.000 2.485 335 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 335 Y C 0.239 176.185 175.900 0.077 0.000 0.998 335 Y CA -0.867 57.279 58.100 0.075 0.000 1.059 335 Y CB 2.068 40.578 38.460 0.085 0.000 1.234 335 Y HN 0.434 nan 8.280 nan 0.000 0.461 336 I N 3.102 123.807 120.570 0.225 0.000 2.278 336 I HA 0.048 4.218 4.170 0.000 0.000 0.296 336 I C 0.642 176.834 176.117 0.125 0.000 1.121 336 I CA 0.166 61.550 61.300 0.139 0.000 1.267 336 I CB 0.666 38.713 38.000 0.079 0.000 1.447 336 I HN 0.863 nan 8.210 nan 0.000 0.509 337 T N 3.850 118.483 114.554 0.132 0.000 2.708 337 T HA -0.107 4.243 4.350 0.000 0.000 0.266 337 T C 0.429 175.123 174.700 -0.010 0.000 1.037 337 T CA 1.366 63.503 62.100 0.062 0.000 1.146 337 T CB -0.152 68.765 68.868 0.082 0.000 0.865 337 T HN 0.793 nan 8.240 nan 0.000 0.435 338 D N -0.922 119.490 120.400 0.020 0.000 2.895 338 D HA 0.221 4.861 4.640 0.000 0.000 0.320 338 D C 0.073 176.383 176.300 0.018 0.000 1.249 338 D CA -0.667 53.344 54.000 0.017 0.000 0.997 338 D CB -0.060 40.752 40.800 0.019 0.000 1.430 338 D HN -0.285 nan 8.370 nan 0.000 0.558 339 D N -1.373 119.027 120.400 -0.000 0.000 2.190 339 D HA -0.138 4.502 4.640 0.000 0.000 0.200 339 D C 0.410 176.469 176.300 -0.402 0.000 0.992 339 D CA 1.489 55.382 54.000 -0.178 0.000 0.854 339 D CB 0.021 40.724 40.800 -0.162 0.000 0.936 339 D HN 0.389 nan 8.370 nan 0.000 0.462 340 Y N -0.823 119.518 120.300 0.067 0.000 2.641 340 Y HA 0.204 4.754 4.550 0.000 0.000 0.248 340 Y C -0.000 175.987 175.900 0.146 0.000 1.170 340 Y CA -0.188 57.972 58.100 0.099 0.000 1.201 340 Y CB 0.977 39.506 38.460 0.115 0.000 1.232 340 Y HN -0.285 nan 8.280 nan 0.000 0.537 341 T N 0.596 115.287 114.554 0.228 0.000 2.841 341 T HA 0.788 5.138 4.350 0.000 0.000 0.285 341 T C -0.410 174.403 174.700 0.190 0.000 0.991 341 T CA -0.714 61.535 62.100 0.250 0.000 0.966 341 T CB 1.732 70.747 68.868 0.245 0.000 0.962 341 T HN 0.125 nan 8.240 nan 0.000 0.438 342 A N 2.141 125.083 122.820 0.203 0.000 2.337 342 A HA 0.842 5.162 4.320 0.000 0.000 0.329 342 A C -0.037 177.676 177.584 0.216 0.000 1.146 342 A CA -0.789 51.359 52.037 0.185 0.000 0.800 342 A CB 1.523 20.610 19.000 0.145 0.000 1.220 342 A HN 0.690 nan 8.150 nan 0.000 0.472 343 T N 1.186 115.879 114.554 0.233 0.000 2.840 343 T HA 0.626 4.976 4.350 0.000 0.000 0.287 343 T C 0.095 174.925 174.700 0.215 0.000 0.991 343 T CA 0.185 62.417 62.100 0.220 0.000 0.964 343 T CB 0.789 69.802 68.868 0.241 0.000 0.954 343 T HN 1.199 nan 8.240 nan 0.000 0.438 344 G N 3.271 112.165 108.800 0.157 0.000 2.432 344 G HA2 0.713 4.673 3.960 0.000 0.000 0.331 344 G HA3 0.713 4.673 3.960 0.000 0.000 0.331 344 G C -1.120 173.861 174.900 0.135 0.000 1.170 344 G CA -0.837 44.342 45.100 0.131 0.000 0.943 344 G HN 0.795 nan 8.290 nan 0.000 0.483 345 I N -1.050 119.606 120.570 0.143 0.000 2.607 345 I HA 0.792 4.963 4.170 0.000 0.000 0.290 345 I C -0.090 176.104 176.117 0.128 0.000 1.129 345 I CA -1.889 59.505 61.300 0.157 0.000 1.042 345 I CB 1.557 39.697 38.000 0.234 0.000 1.242 345 I HN 0.701 nan 8.210 nan 0.000 0.421 346 A N 3.282 126.171 122.820 0.115 0.000 2.354 346 A HA 1.069 5.389 4.320 0.000 0.000 0.321 346 A C 0.490 178.124 177.584 0.083 0.000 1.125 346 A CA -0.053 52.037 52.037 0.089 0.000 0.799 346 A CB 0.951 19.996 19.000 0.076 0.000 1.293 346 A HN 2.275 nan 8.150 nan 0.000 0.452 347 G N -0.387 108.450 108.800 0.061 0.000 2.601 347 G HA2 -0.033 3.927 3.960 0.000 0.000 0.224 347 G HA3 -0.033 3.927 3.960 0.000 0.000 0.224 347 G C 0.070 174.988 174.900 0.030 0.000 1.171 347 G CA -0.056 45.071 45.100 0.046 0.000 1.009 347 G HN 1.433 nan 8.290 nan 0.000 0.589 348 T N 2.364 116.925 114.554 0.012 0.000 2.751 348 T HA 0.502 4.852 4.350 0.000 0.000 0.290 348 T C 1.751 176.439 174.700 -0.020 0.000 0.919 348 T CA 1.083 63.176 62.100 -0.012 0.000 1.136 348 T CB 1.054 69.901 68.868 -0.035 0.000 0.875 348 T HN 1.597 nan 8.240 nan 0.000 0.532 349 A N 4.494 127.312 122.820 -0.004 0.000 1.869 349 A HA -0.149 4.171 4.320 0.000 0.000 0.218 349 A C 2.595 180.167 177.584 -0.020 0.000 1.203 349 A CA 2.157 54.198 52.037 0.006 0.000 0.638 349 A CB -1.230 17.777 19.000 0.012 0.000 0.831 349 A HN 0.934 nan 8.150 nan 0.000 0.450 350 A N -0.951 121.843 122.820 -0.042 0.000 1.948 350 A HA -0.034 4.286 4.320 0.000 0.000 0.220 350 A C 2.250 179.759 177.584 -0.125 0.000 1.177 350 A CA 2.182 54.181 52.037 -0.065 0.000 0.636 350 A CB -0.968 17.994 19.000 -0.063 0.000 0.815 350 A HN 0.561 nan 8.150 nan 0.000 0.449 351 V N -0.433 119.370 119.914 -0.183 0.000 2.323 351 V HA -0.138 3.982 4.120 0.000 0.000 0.244 351 V C 3.013 178.868 176.094 -0.399 0.000 1.041 351 V CA 1.626 63.694 62.300 -0.387 0.000 1.025 351 V CB -1.538 30.014 31.823 -0.452 0.000 0.656 351 V HN 0.595 nan 8.190 nan 0.000 0.451 352 A N 0.472 123.203 122.820 -0.148 0.000 1.903 352 A HA -0.215 4.105 4.320 0.000 0.000 0.219 352 A C 2.410 180.042 177.584 0.081 0.000 1.191 352 A CA 2.570 54.639 52.037 0.055 0.000 0.638 352 A CB -0.945 18.124 19.000 0.115 0.000 0.823 352 A HN 0.349 nan 8.150 nan 0.000 0.451 353 V N -0.111 119.823 119.914 0.034 0.000 2.295 353 V HA -0.282 3.838 4.120 0.000 0.000 0.246 353 V C 2.536 178.581 176.094 -0.083 0.000 1.049 353 V CA 2.364 64.665 62.300 0.001 0.000 1.024 353 V CB -0.807 31.027 31.823 0.018 0.000 0.648 353 V HN 0.772 nan 8.190 nan 0.000 0.447 354 E N -0.479 119.664 120.200 -0.095 0.000 2.106 354 E HA -0.202 4.148 4.350 0.000 0.000 0.192 354 E C 2.183 178.784 176.600 0.000 0.000 0.984 354 E CA 1.203 57.548 56.400 -0.092 0.000 0.806 354 E CB -0.101 29.509 29.700 -0.150 0.000 0.750 354 E HN 0.477 nan 8.360 nan 0.000 0.458 355 F N 1.186 121.097 119.950 -0.064 0.000 2.043 355 F HA -0.209 4.318 4.527 0.000 0.000 0.297 355 F C 2.510 178.273 175.800 -0.061 0.000 1.121 355 F CA 1.201 59.157 58.000 -0.074 0.000 1.199 355 F CB -1.421 37.524 39.000 -0.092 0.000 0.968 355 F HN 0.113 nan 8.300 nan 0.000 0.478 356 A N -0.082 122.807 122.820 0.116 0.000 1.849 356 A HA -0.290 4.030 4.320 0.000 0.000 0.217 356 A C 2.434 179.964 177.584 -0.090 0.000 1.202 356 A CA 2.301 54.304 52.037 -0.056 0.000 0.629 356 A CB -1.076 17.622 19.000 -0.504 0.000 0.834 356 A HN 0.339 nan 8.150 nan 0.000 0.447 357 R N -1.218 119.175 120.500 -0.178 0.000 2.096 357 R HA -0.167 4.173 4.340 0.000 0.000 0.240 357 R C 2.085 178.370 176.300 -0.026 0.000 1.139 357 R CA 1.804 57.830 56.100 -0.124 0.000 0.952 357 R CB -0.421 29.807 30.300 -0.121 0.000 0.854 357 R HN 0.425 nan 8.270 nan 0.000 0.436 358 L N 0.118 121.356 121.223 0.025 0.000 2.017 358 L HA -0.192 4.148 4.340 0.000 0.000 0.208 358 L C 2.048 178.972 176.870 0.091 0.000 1.073 358 L CA 1.733 56.607 54.840 0.056 0.000 0.745 358 L CB -1.240 40.872 42.059 0.089 0.000 0.894 358 L HN 0.221 nan 8.230 nan 0.000 0.432 359 Y N 0.482 120.763 120.300 -0.031 0.000 2.081 359 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 359 Y C 2.443 178.321 175.900 -0.038 0.000 1.163 359 Y CA 1.861 59.926 58.100 -0.059 0.000 1.135 359 Y CB -0.897 37.508 38.460 -0.092 0.000 0.970 359 Y HN 0.235 nan 8.280 nan 0.000 0.498 360 A N -0.647 122.118 122.820 -0.093 0.000 1.917 360 A HA -0.202 4.118 4.320 0.000 0.000 0.219 360 A C 2.476 179.998 177.584 -0.103 0.000 1.182 360 A CA 2.284 54.224 52.037 -0.160 0.000 0.633 360 A CB -1.423 17.537 19.000 -0.067 0.000 0.819 360 A HN 0.357 nan 8.150 nan 0.000 0.448 361 V N -0.116 119.774 119.914 -0.040 0.000 2.295 361 V HA -0.295 3.825 4.120 0.000 0.000 0.246 361 V C 2.549 178.657 176.094 0.023 0.000 1.049 361 V CA 2.437 64.739 62.300 0.004 0.000 1.024 361 V CB -0.680 31.151 31.823 0.013 0.000 0.648 361 V HN 0.793 nan 8.190 nan 0.000 0.447 362 E N -0.097 120.090 120.200 -0.021 0.000 2.038 362 E HA -0.230 4.120 4.350 0.000 0.000 0.195 362 E C 2.271 178.884 176.600 0.021 0.000 1.000 362 E CA 1.628 58.018 56.400 -0.016 0.000 0.803 362 E CB -0.144 29.549 29.700 -0.013 0.000 0.750 362 E HN 0.543 nan 8.360 nan 0.000 0.448 363 L N 0.542 121.696 121.223 -0.116 0.000 1.989 363 L HA -0.221 4.119 4.340 0.000 0.000 0.211 363 L C 2.814 179.706 176.870 0.037 0.000 1.071 363 L CA 1.938 56.716 54.840 -0.103 0.000 0.749 363 L CB -0.709 41.178 42.059 -0.287 0.000 0.890 363 L HN 0.335 nan 8.230 nan 0.000 0.431 364 E N -0.666 119.547 120.200 0.021 0.000 2.118 364 E HA -0.301 4.049 4.350 0.000 0.000 0.195 364 E C 2.272 178.927 176.600 0.092 0.000 0.992 364 E CA 1.161 57.592 56.400 0.051 0.000 0.804 364 E CB -0.114 29.602 29.700 0.027 0.000 0.741 364 E HN 0.448 nan 8.360 nan 0.000 0.458 365 H N -0.508 118.576 119.070 0.023 0.000 2.319 365 H HA -0.207 4.349 4.556 0.000 0.000 0.299 365 H C 1.877 177.232 175.328 0.047 0.000 1.092 365 H CA 1.983 58.047 56.048 0.027 0.000 1.302 365 H CB -0.393 29.386 29.762 0.028 0.000 1.373 365 H HN 0.354 nan 8.280 nan 0.000 0.497 366 Y N 1.510 121.903 120.300 0.156 0.000 2.145 366 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 366 Y C 2.872 178.784 175.900 0.021 0.000 1.145 366 Y CA 2.156 60.310 58.100 0.090 0.000 1.148 366 Y CB -0.203 38.291 38.460 0.057 0.000 0.981 366 Y HN 0.300 nan 8.280 nan 0.000 0.507 367 E N 0.218 120.526 120.200 0.180 0.000 2.031 367 E HA -0.255 4.095 4.350 0.000 0.000 0.193 367 E C 2.076 178.658 176.600 -0.031 0.000 0.994 367 E CA 1.635 58.090 56.400 0.092 0.000 0.800 367 E CB -0.102 29.659 29.700 0.102 0.000 0.752 367 E HN 0.464 nan 8.360 nan 0.000 0.447 368 K N 0.110 120.478 120.400 -0.054 0.000 2.211 368 K HA -0.150 4.170 4.320 0.000 0.000 0.204 368 K C 2.213 178.720 176.600 -0.154 0.000 1.047 368 K CA 0.907 57.135 56.287 -0.099 0.000 0.935 368 K CB -0.029 32.401 32.500 -0.116 0.000 0.728 368 K HN 0.242 nan 8.250 nan 0.000 0.452 369 L N 0.550 121.641 121.223 -0.221 0.000 2.071 369 L HA -0.100 4.240 4.340 0.000 0.000 0.201 369 L C 2.050 178.774 176.870 -0.244 0.000 1.076 369 L CA 0.930 55.622 54.840 -0.248 0.000 0.755 369 L CB -0.107 41.780 42.059 -0.287 0.000 0.915 369 L HN 0.105 nan 8.230 nan 0.000 0.445 370 E N -0.272 119.712 120.200 -0.360 0.000 2.385 370 E HA 0.047 4.397 4.350 0.000 0.000 0.194 370 E C 1.492 178.004 176.600 -0.147 0.000 1.013 370 E CA 0.848 57.062 56.400 -0.310 0.000 0.866 370 E CB 0.367 29.741 29.700 -0.543 0.000 0.832 370 E HN 0.523 nan 8.360 nan 0.000 0.500 371 G N 0.520 109.256 108.800 -0.107 0.000 2.175 371 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 371 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 371 G C 0.214 175.122 174.900 0.014 0.000 0.982 371 G CA 0.362 45.439 45.100 -0.037 0.000 0.641 371 G HN 0.151 nan 8.290 nan 0.000 0.527 372 V N 1.436 121.380 119.914 0.050 0.000 2.808 372 V HA 0.601 4.721 4.120 0.000 0.000 0.308 372 V C -2.015 174.205 176.094 0.210 0.000 1.099 372 V CA -1.590 60.780 62.300 0.117 0.000 0.920 372 V CB 2.443 34.339 31.823 0.121 0.000 1.014 372 V HN 0.132 nan 8.190 nan 0.000 0.425 373 P HA 0.155 nan 4.420 nan 0.000 0.269 373 P C -0.249 177.151 177.300 0.166 0.000 1.217 373 P CA -0.120 63.092 63.100 0.188 0.000 0.783 373 P CB 0.928 32.713 31.700 0.141 0.000 0.898 374 L N 0.911 122.150 121.223 0.026 0.000 2.473 374 L HA 0.080 4.420 4.340 0.000 0.000 0.268 374 L C 1.265 178.119 176.870 -0.027 0.000 1.215 374 L CA -0.008 54.730 54.840 -0.170 0.000 0.823 374 L CB -0.265 41.584 42.059 -0.349 0.000 1.099 374 L HN 0.427 nan 8.230 nan 0.000 0.483 375 T N 0.037 114.566 114.554 -0.043 0.000 2.791 375 T HA -0.087 4.263 4.350 0.000 0.000 0.323 375 T C 0.798 175.526 174.700 0.047 0.000 1.082 375 T CA -0.258 61.864 62.100 0.038 0.000 1.084 375 T CB 0.385 69.250 68.868 -0.004 0.000 0.992 375 T HN 0.417 nan 8.240 nan 0.000 0.547 376 F N 1.445 121.385 119.950 -0.018 0.000 2.134 376 F HA -0.003 4.524 4.527 0.000 0.000 0.299 376 F C 2.465 178.207 175.800 -0.097 0.000 1.097 376 F CA 1.408 59.382 58.000 -0.044 0.000 1.264 376 F CB -0.954 38.020 39.000 -0.043 0.000 1.001 376 F HN 0.688 nan 8.300 nan 0.000 0.479 377 A N 0.263 123.043 122.820 -0.066 0.000 1.883 377 A HA -0.128 4.192 4.320 0.000 0.000 0.217 377 A C 2.552 179.972 177.584 -0.275 0.000 1.186 377 A CA 1.898 53.818 52.037 -0.196 0.000 0.624 377 A CB -1.816 17.145 19.000 -0.065 0.000 0.822 377 A HN 0.496 nan 8.150 nan 0.000 0.444 378 G N -0.260 108.421 108.800 -0.199 0.000 2.491 378 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 378 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 378 G C 1.669 176.416 174.900 -0.255 0.000 1.180 378 G CA 1.197 46.165 45.100 -0.221 0.000 0.774 378 G HN 0.590 nan 8.290 nan 0.000 0.562 379 K N -0.074 120.160 120.400 -0.277 0.000 2.063 379 K HA -0.038 4.282 4.320 0.000 0.000 0.208 379 K C 2.483 178.931 176.600 -0.254 0.000 1.048 379 K CA 1.118 57.270 56.287 -0.225 0.000 0.928 379 K CB -0.307 32.046 32.500 -0.246 0.000 0.713 379 K HN 0.345 nan 8.250 nan 0.000 0.442 380 I N 1.516 121.772 120.570 -0.523 0.000 2.127 380 I HA -0.330 3.840 4.170 0.000 0.000 0.241 380 I C 2.353 178.196 176.117 -0.457 0.000 1.075 380 I CA 1.152 62.115 61.300 -0.563 0.000 1.334 380 I CB -0.370 37.045 38.000 -0.975 0.000 1.040 380 I HN 0.217 nan 8.210 nan 0.000 0.405 381 N N 0.872 119.315 118.700 -0.427 0.000 2.069 381 N HA -0.206 4.534 4.740 0.000 0.000 0.191 381 N C 1.914 177.344 175.510 -0.132 0.000 1.031 381 N CA 1.511 54.426 53.050 -0.226 0.000 0.852 381 N CB -0.062 38.346 38.487 -0.132 0.000 1.018 381 N HN 0.064 nan 8.380 nan 0.000 0.423 382 R N 0.742 121.169 120.500 -0.122 0.000 2.094 382 R HA -0.100 4.240 4.340 0.000 0.000 0.239 382 R C 2.269 178.477 176.300 -0.154 0.000 1.137 382 R CA 0.747 56.809 56.100 -0.064 0.000 0.943 382 R CB -1.483 28.837 30.300 0.032 0.000 0.850 382 R HN 0.373 nan 8.270 nan 0.000 0.433 383 L N 0.372 121.406 121.223 -0.315 0.000 2.042 383 L HA -0.178 4.162 4.340 0.000 0.000 0.210 383 L C 2.280 178.780 176.870 -0.617 0.000 1.076 383 L CA 1.620 55.995 54.840 -0.774 0.000 0.749 383 L CB -0.486 40.806 42.059 -1.277 0.000 0.893 383 L HN 0.221 nan 8.230 nan 0.000 0.432 384 A N 0.165 122.815 122.820 -0.284 0.000 1.883 384 A HA -0.252 4.068 4.320 0.000 0.000 0.217 384 A C 2.083 179.639 177.584 -0.047 0.000 1.186 384 A CA 1.854 53.897 52.037 0.011 0.000 0.624 384 A CB -0.709 18.485 19.000 0.323 0.000 0.822 384 A HN 0.444 nan 8.150 nan 0.000 0.444 385 I N -1.073 119.463 120.570 -0.057 0.000 2.127 385 I HA -0.334 3.836 4.170 0.000 0.000 0.241 385 I C 2.723 178.796 176.117 -0.075 0.000 1.075 385 I CA 1.993 63.273 61.300 -0.034 0.000 1.334 385 I CB -0.255 37.731 38.000 -0.022 0.000 1.040 385 I HN 0.478 nan 8.210 nan 0.000 0.405 386 M N 0.320 119.828 119.600 -0.153 0.000 2.088 386 M HA -0.276 4.204 4.480 0.000 0.000 0.256 386 M C 2.333 178.512 176.300 -0.201 0.000 1.071 386 M CA 2.053 57.247 55.300 -0.177 0.000 1.097 386 M CB -0.124 32.283 32.600 -0.322 0.000 1.315 386 M HN 0.073 nan 8.290 nan 0.000 0.406 387 V N 0.155 119.842 119.914 -0.378 0.000 2.332 387 V HA -0.317 3.803 4.120 0.000 0.000 0.248 387 V C 2.457 178.538 176.094 -0.022 0.000 1.055 387 V CA 2.344 64.487 62.300 -0.260 0.000 1.038 387 V CB -0.985 30.665 31.823 -0.288 0.000 0.651 387 V HN 0.535 nan 8.190 nan 0.000 0.450 388 R N 0.289 120.782 120.500 -0.012 0.000 2.075 388 R HA -0.094 4.246 4.340 0.000 0.000 0.232 388 R C 2.290 178.614 176.300 0.040 0.000 1.126 388 R CA 1.367 57.484 56.100 0.028 0.000 0.963 388 R CB -0.727 29.592 30.300 0.032 0.000 0.858 388 R HN 0.552 nan 8.270 nan 0.000 0.435 389 G N -0.060 108.762 108.800 0.036 0.000 2.601 389 G HA2 -0.279 3.681 3.960 0.000 0.000 0.214 389 G HA3 -0.279 3.681 3.960 0.000 0.000 0.214 389 G C 0.956 175.904 174.900 0.080 0.000 1.132 389 G CA 0.911 46.042 45.100 0.051 0.000 0.761 389 G HN 0.383 nan 8.290 nan 0.000 0.550 390 N N -0.919 117.848 118.700 0.112 0.000 2.177 390 N HA 0.236 4.976 4.740 0.000 0.000 0.218 390 N C 1.742 177.300 175.510 0.080 0.000 1.182 390 N CA -0.311 52.812 53.050 0.121 0.000 0.882 390 N CB 0.018 38.652 38.487 0.245 0.000 1.052 390 N HN 0.179 nan 8.380 nan 0.000 0.519 391 L N -0.041 121.219 121.223 0.062 0.000 2.046 391 L HA -0.116 4.224 4.340 0.000 0.000 0.208 391 L C 2.108 178.997 176.870 0.032 0.000 1.077 391 L CA 1.430 56.298 54.840 0.046 0.000 0.747 391 L CB -0.407 41.674 42.059 0.036 0.000 0.896 391 L HN 0.280 nan 8.230 nan 0.000 0.432 392 A N -0.024 122.812 122.820 0.026 0.000 1.849 392 A HA -0.310 4.010 4.320 0.000 0.000 0.217 392 A C 2.460 180.051 177.584 0.012 0.000 1.202 392 A CA 2.273 54.319 52.037 0.016 0.000 0.629 392 A CB -1.088 17.920 19.000 0.013 0.000 0.834 392 A HN 0.526 nan 8.150 nan 0.000 0.447 393 A N -0.380 122.446 122.820 0.010 0.000 1.883 393 A HA 0.071 4.391 4.320 0.000 0.000 0.217 393 A C 2.574 180.160 177.584 0.002 0.000 1.186 393 A CA 2.728 54.763 52.037 -0.002 0.000 0.624 393 A CB -1.285 17.704 19.000 -0.018 0.000 0.822 393 A HN 1.328 nan 8.150 nan 0.000 0.444 394 A N -0.832 121.998 122.820 0.017 0.000 1.927 394 A HA -0.235 4.085 4.320 0.000 0.000 0.220 394 A C 2.178 179.772 177.584 0.016 0.000 1.185 394 A CA 2.263 54.314 52.037 0.024 0.000 0.639 394 A CB -0.560 18.467 19.000 0.045 0.000 0.820 394 A HN 0.468 nan 8.150 nan 0.000 0.451 395 M N -1.096 118.513 119.600 0.015 0.000 2.213 395 M HA -0.168 4.312 4.480 0.000 0.000 0.263 395 M C 2.151 178.454 176.300 0.006 0.000 1.062 395 M CA 1.568 56.874 55.300 0.011 0.000 1.105 395 M CB -1.148 31.458 32.600 0.010 0.000 1.385 395 M HN 0.566 nan 8.290 nan 0.000 0.417 396 Q N -1.422 118.380 119.800 0.003 0.000 2.250 396 Q HA 0.068 4.408 4.340 0.000 0.000 0.200 396 Q C 1.634 177.633 176.000 -0.002 0.000 0.941 396 Q CA 1.181 56.983 55.803 -0.001 0.000 0.872 396 Q CB 0.453 29.188 28.738 -0.004 0.000 0.965 396 Q HN 0.689 nan 8.270 nan 0.000 0.480 397 G N -1.145 107.654 108.800 -0.003 0.000 3.758 397 G HA2 -0.118 3.842 3.960 0.000 0.000 0.206 397 G HA3 -0.118 3.842 3.960 0.000 0.000 0.206 397 G C -0.322 174.573 174.900 -0.008 0.000 0.946 397 G CA -0.598 44.499 45.100 -0.004 0.000 0.885 397 G HN 0.052 nan 8.290 nan 0.000 0.392 398 L N 2.859 124.072 121.223 -0.018 0.000 2.869 398 L HA 0.425 4.765 4.340 0.000 0.000 0.240 398 L C 0.547 177.401 176.870 -0.027 0.000 1.448 398 L CA 0.079 54.897 54.840 -0.036 0.000 1.158 398 L CB -0.677 41.349 42.059 -0.055 0.000 1.497 398 L HN 0.385 nan 8.230 nan 0.000 0.447 399 L N 1.232 122.454 121.223 -0.001 0.000 2.349 399 L HA 0.708 5.048 4.340 0.000 0.000 0.275 399 L C 0.149 177.044 176.870 0.042 0.000 1.115 399 L CA -0.088 54.770 54.840 0.030 0.000 0.820 399 L CB 0.974 43.052 42.059 0.033 0.000 1.135 399 L HN 0.308 nan 8.230 nan 0.000 0.445 400 A N 5.520 128.405 122.820 0.108 0.000 2.509 400 A HA 0.605 4.925 4.320 0.000 0.000 0.282 400 A C -1.853 175.884 177.584 0.255 0.000 1.054 400 A CA -0.442 51.696 52.037 0.168 0.000 0.820 400 A CB 0.637 19.705 19.000 0.114 0.000 1.333 400 A HN 0.535 nan 8.150 nan 0.000 0.409 401 L N 4.612 125.930 121.223 0.157 0.000 2.272 401 L HA 0.656 4.996 4.340 0.000 0.000 0.289 401 L C -2.148 174.776 176.870 0.089 0.000 1.032 401 L CA -1.659 53.248 54.840 0.112 0.000 0.810 401 L CB 1.461 43.580 42.059 0.099 0.000 1.205 401 L HN 0.488 nan 8.230 nan 0.000 0.422 402 P HA 0.328 nan 4.420 nan 0.000 0.285 402 P C -1.262 176.114 177.300 0.127 0.000 1.269 402 P CA -0.659 62.425 63.100 -0.027 0.000 0.844 402 P CB 1.759 33.259 31.700 -0.333 0.000 1.094 403 L N 2.275 123.584 121.223 0.143 0.000 2.356 403 L HA 0.450 4.790 4.340 0.000 0.000 0.277 403 L C -0.927 176.071 176.870 0.213 0.000 0.996 403 L CA -1.184 53.784 54.840 0.214 0.000 0.822 403 L CB 1.735 43.883 42.059 0.148 0.000 1.256 403 L HN 0.266 nan 8.230 nan 0.000 0.413 404 L N 4.509 125.914 121.223 0.303 0.000 2.309 404 L HA 0.762 5.102 4.340 0.000 0.000 0.282 404 L C -0.360 176.667 176.870 0.261 0.000 1.036 404 L CA 0.028 55.039 54.840 0.284 0.000 0.806 404 L CB 1.637 43.911 42.059 0.357 0.000 1.220 404 L HN 0.665 nan 8.230 nan 0.000 0.429 405 A N 3.152 126.124 122.820 0.253 0.000 2.356 405 A HA 0.930 5.250 4.320 0.000 0.000 0.310 405 A C -0.427 177.311 177.584 0.257 0.000 1.075 405 A CA 0.129 52.298 52.037 0.221 0.000 0.746 405 A CB 1.379 20.477 19.000 0.163 0.000 1.221 405 A HN 0.898 nan 8.150 nan 0.000 0.443 406 G N -0.421 108.498 108.800 0.199 0.000 2.684 406 G HA2 0.522 4.482 3.960 0.000 0.000 0.290 406 G HA3 0.522 4.482 3.960 0.000 0.000 0.290 406 G C -2.107 172.775 174.900 -0.030 0.000 1.425 406 G CA -0.443 44.758 45.100 0.168 0.000 0.822 406 G HN 0.881 nan 8.290 nan 0.000 0.482 407 Y N 1.163 121.421 120.300 -0.069 0.000 2.345 407 Y HA 0.458 5.008 4.550 0.000 0.000 0.331 407 Y C -0.552 175.195 175.900 -0.254 0.000 0.959 407 Y CA -0.899 57.127 58.100 -0.123 0.000 1.204 407 Y CB 1.790 40.303 38.460 0.089 0.000 1.135 407 Y HN 0.426 nan 8.280 nan 0.000 0.477 408 D N 6.904 126.888 120.400 -0.693 0.000 2.402 408 D HA 0.053 4.693 4.640 0.000 0.000 0.235 408 D C 1.169 177.134 176.300 -0.558 0.000 1.226 408 D CA -0.043 53.625 54.000 -0.554 0.000 0.918 408 D CB 0.281 40.773 40.800 -0.513 0.000 1.043 408 D HN 0.749 nan 8.370 nan 0.000 0.506 409 I N 0.582 120.837 120.570 -0.526 0.000 3.164 409 I HA -0.099 4.071 4.170 0.000 0.000 0.278 409 I C 0.521 176.361 176.117 -0.462 0.000 1.320 409 I CA 0.888 61.896 61.300 -0.486 0.000 1.422 409 I CB -0.481 37.106 38.000 -0.688 0.000 1.066 409 I HN 0.306 nan 8.210 nan 0.000 0.503 410 H N 0.673 119.641 119.070 -0.170 0.000 2.893 410 H HA 0.547 5.103 4.556 0.000 0.000 0.270 410 H C 1.178 176.436 175.328 -0.117 0.000 1.095 410 H CA -0.121 55.860 56.048 -0.111 0.000 1.186 410 H CB 0.469 30.186 29.762 -0.075 0.000 1.562 410 H HN 0.392 nan 8.280 nan 0.000 0.536 411 A N 0.745 123.505 122.820 -0.100 0.000 2.498 411 A HA 0.082 4.402 4.320 0.000 0.000 0.239 411 A C 1.319 178.859 177.584 -0.072 0.000 1.068 411 A CA 0.160 52.126 52.037 -0.118 0.000 0.766 411 A CB 0.334 19.195 19.000 -0.231 0.000 1.003 411 A HN 0.411 nan 8.150 nan 0.000 0.497 412 S N 0.832 116.503 115.700 -0.048 0.000 2.351 412 S HA -0.147 4.323 4.470 0.000 0.000 0.220 412 S C 0.838 175.420 174.600 -0.031 0.000 1.035 412 S CA 1.722 59.905 58.200 -0.028 0.000 1.031 412 S CB -0.310 62.878 63.200 -0.020 0.000 0.928 412 S HN 0.900 nan 8.310 nan 0.000 0.433 413 D N 2.122 122.496 120.400 -0.043 0.000 2.411 413 D HA 0.297 4.937 4.640 0.000 0.000 0.225 413 D C -2.289 173.976 176.300 -0.057 0.000 1.156 413 D CA -2.572 51.407 54.000 -0.034 0.000 0.874 413 D CB 1.192 41.977 40.800 -0.026 0.000 1.034 413 D HN -0.024 nan 8.370 nan 0.000 0.502 414 P HA -0.045 nan 4.420 nan 0.000 0.236 414 P C 0.621 177.946 177.300 0.042 0.000 1.172 414 P CA 0.617 63.712 63.100 -0.009 0.000 0.759 414 P CB 0.213 31.951 31.700 0.063 0.000 0.843 415 Q N -1.469 118.338 119.800 0.012 0.000 2.282 415 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 415 Q C 0.372 176.365 176.000 -0.012 0.000 0.878 415 Q CA 0.369 56.193 55.803 0.034 0.000 0.944 415 Q CB 0.423 29.186 28.738 0.040 0.000 1.100 415 Q HN 0.109 nan 8.270 nan 0.000 0.509 416 S N -0.642 115.015 115.700 -0.072 0.000 2.855 416 S HA 0.261 4.731 4.470 0.000 0.000 0.249 416 S C 0.780 175.252 174.600 -0.212 0.000 1.033 416 S CA -0.039 58.100 58.200 -0.102 0.000 1.038 416 S CB 1.141 64.300 63.200 -0.068 0.000 0.960 416 S HN 0.287 nan 8.310 nan 0.000 0.548 417 A N 1.337 123.944 122.820 -0.355 0.000 2.206 417 A HA 0.442 4.762 4.320 0.000 0.000 0.211 417 A C 1.314 178.489 177.584 -0.681 0.000 1.158 417 A CA 0.263 51.890 52.037 -0.682 0.000 0.761 417 A CB -0.436 17.802 19.000 -1.270 0.000 0.801 417 A HN 0.474 nan 8.150 nan 0.000 0.473 418 G N -0.034 108.547 108.800 -0.365 0.000 2.378 418 G HA2 0.465 4.425 3.960 0.000 0.000 0.255 418 G HA3 0.465 4.425 3.960 0.000 0.000 0.255 418 G C -0.244 174.525 174.900 -0.219 0.000 1.270 418 G CA -0.312 44.660 45.100 -0.213 0.000 0.876 418 G HN 0.346 nan 8.290 nan 0.000 0.521 419 R N 0.844 121.210 120.500 -0.223 0.000 2.621 419 R HA 0.595 4.935 4.340 0.000 0.000 0.292 419 R C -0.559 175.748 176.300 0.012 0.000 0.969 419 R CA -0.567 55.433 56.100 -0.168 0.000 0.887 419 R CB 2.177 32.210 30.300 -0.445 0.000 1.180 419 R HN 0.469 nan 8.270 nan 0.000 0.450 420 I N 2.780 123.381 120.570 0.052 0.000 2.439 420 I HA 0.364 4.534 4.170 0.000 0.000 0.285 420 I C -0.939 175.225 176.117 0.079 0.000 1.021 420 I CA -0.947 60.404 61.300 0.085 0.000 1.091 420 I CB 2.037 40.063 38.000 0.045 0.000 1.242 420 I HN 0.181 nan 8.210 nan 0.000 0.439 421 V N 5.128 125.104 119.914 0.102 0.000 2.378 421 V HA 0.368 4.488 4.120 0.000 0.000 0.288 421 V C 0.227 176.246 176.094 -0.126 0.000 1.016 421 V CA -0.557 61.720 62.300 -0.038 0.000 0.840 421 V CB 1.553 33.324 31.823 -0.087 0.000 0.994 421 V HN 0.834 nan 8.190 nan 0.000 0.431 422 S N 4.443 120.037 115.700 -0.177 0.000 2.616 422 S HA 0.828 5.298 4.470 0.000 0.000 0.277 422 S C -0.853 173.564 174.600 -0.305 0.000 1.234 422 S CA -0.510 57.627 58.200 -0.104 0.000 1.028 422 S CB 1.280 64.454 63.200 -0.044 0.000 0.988 422 S HN 0.333 nan 8.310 nan 0.000 0.522 423 F N 0.315 120.285 119.950 0.033 0.000 2.579 423 F HA 0.556 5.083 4.527 0.000 0.000 0.324 423 F C 0.006 175.815 175.800 0.015 0.000 1.058 423 F CA -0.803 57.217 58.000 0.033 0.000 0.944 423 F CB 1.838 40.822 39.000 -0.027 0.000 1.245 423 F HN 0.666 nan 8.300 nan 0.000 0.477 424 D N 0.557 121.094 120.400 0.228 0.000 2.362 424 D HA 0.492 5.132 4.640 0.000 0.000 0.247 424 D C 0.504 176.867 176.300 0.106 0.000 1.050 424 D CA -0.471 53.595 54.000 0.110 0.000 0.839 424 D CB 2.052 42.882 40.800 0.049 0.000 1.283 424 D HN 0.580 nan 8.370 nan 0.000 0.477 425 A N 3.085 125.948 122.820 0.072 0.000 2.084 425 A HA 0.012 4.332 4.320 0.000 0.000 0.221 425 A C 1.755 179.373 177.584 0.057 0.000 1.161 425 A CA 1.930 54.006 52.037 0.065 0.000 0.653 425 A CB -0.602 18.429 19.000 0.052 0.000 0.802 425 A HN 0.654 nan 8.150 nan 0.000 0.457 426 A N -2.350 120.499 122.820 0.049 0.000 2.345 426 A HA 0.464 4.784 4.320 0.000 0.000 0.225 426 A C 1.581 179.197 177.584 0.053 0.000 1.243 426 A CA 0.996 53.057 52.037 0.040 0.000 0.875 426 A CB -0.602 18.410 19.000 0.020 0.000 0.929 426 A HN 1.840 nan 8.150 nan 0.000 0.502 427 G N -1.577 107.275 108.800 0.087 0.000 2.159 427 G HA2 -0.016 3.944 3.960 0.000 0.000 0.227 427 G HA3 -0.016 3.944 3.960 0.000 0.000 0.227 427 G C 0.683 175.712 174.900 0.215 0.000 0.986 427 G CA 0.116 45.300 45.100 0.141 0.000 0.651 427 G HN 1.321 nan 8.290 nan 0.000 0.523 428 G N -0.184 108.685 108.800 0.115 0.000 2.572 428 G HA2 0.571 4.531 3.960 0.000 0.000 0.261 428 G HA3 0.571 4.531 3.960 0.000 0.000 0.261 428 G C 0.256 175.196 174.900 0.067 0.000 1.197 428 G CA 0.027 45.117 45.100 -0.018 0.000 0.870 428 G HN 1.200 nan 8.290 nan 0.000 0.548 429 W N 0.019 121.222 121.300 -0.163 0.000 3.372 429 W HA 0.476 5.136 4.660 0.000 0.000 0.315 429 W C -1.506 174.834 176.519 -0.298 0.000 1.223 429 W CA -1.211 55.891 57.345 -0.404 0.000 1.202 429 W CB 0.926 29.976 29.460 -0.684 0.000 1.367 429 W HN 0.363 nan 8.180 nan 0.000 0.531 430 N N 3.103 121.761 118.700 -0.070 0.000 2.448 430 N HA 0.356 5.096 4.740 0.000 0.000 0.279 430 N C -0.762 174.765 175.510 0.027 0.000 1.025 430 N CA -0.657 52.360 53.050 -0.055 0.000 0.898 430 N CB 2.571 40.991 38.487 -0.111 0.000 1.303 430 N HN 0.399 nan 8.380 nan 0.000 0.495 431 I N 2.041 122.693 120.570 0.137 0.000 2.581 431 I HA -0.083 4.087 4.170 0.000 0.000 0.285 431 I C 1.805 177.933 176.117 0.019 0.000 1.129 431 I CA 0.092 61.453 61.300 0.100 0.000 1.397 431 I CB 0.661 38.759 38.000 0.162 0.000 1.399 431 I HN 0.383 nan 8.210 nan 0.000 0.537 432 E N 5.660 125.853 120.200 -0.013 0.000 2.077 432 E HA -0.205 4.145 4.350 0.000 0.000 0.193 432 E C 0.687 177.244 176.600 -0.071 0.000 0.989 432 E CA 0.808 57.169 56.400 -0.064 0.000 0.800 432 E CB -0.113 29.532 29.700 -0.091 0.000 0.746 432 E HN 0.754 nan 8.360 nan 0.000 0.452 433 E N 0.324 120.497 120.200 -0.045 0.000 2.106 433 E HA -0.291 4.059 4.350 0.000 0.000 0.175 433 E C 0.223 176.787 176.600 -0.060 0.000 1.448 433 E CA 0.945 57.322 56.400 -0.038 0.000 0.672 433 E CB -1.419 28.268 29.700 -0.020 0.000 1.057 433 E HN 0.371 nan 8.360 nan 0.000 0.321 434 E N -0.849 119.292 120.200 -0.098 0.000 2.614 434 E HA 0.130 4.481 4.350 0.000 0.000 0.192 434 E C 1.114 177.606 176.600 -0.180 0.000 0.930 434 E CA 0.389 56.705 56.400 -0.139 0.000 1.346 434 E CB 0.331 29.876 29.700 -0.258 0.000 1.252 434 E HN 0.617 nan 8.360 nan 0.000 0.647 435 G N 1.078 109.801 108.800 -0.128 0.000 2.336 435 G HA2 -0.314 3.647 3.960 0.000 0.000 0.233 435 G HA3 -0.314 3.647 3.960 0.000 0.000 0.233 435 G C -0.229 174.613 174.900 -0.097 0.000 1.053 435 G CA 0.721 45.741 45.100 -0.133 0.000 0.625 435 G HN 0.288 nan 8.290 nan 0.000 0.511 436 Y N -0.431 119.669 120.300 -0.334 0.000 2.553 436 Y HA 0.906 5.456 4.550 0.000 0.000 0.347 436 Y C -0.536 175.309 175.900 -0.092 0.000 1.019 436 Y CA -1.642 56.349 58.100 -0.182 0.000 1.032 436 Y CB 1.459 39.788 38.460 -0.219 0.000 1.284 436 Y HN 0.424 nan 8.280 nan 0.000 0.466 437 Q N 1.657 121.462 119.800 0.009 0.000 2.522 437 Q HA 0.877 5.217 4.340 0.000 0.000 0.285 437 Q C -2.029 174.007 176.000 0.060 0.000 0.982 437 Q CA -0.321 55.461 55.803 -0.034 0.000 0.805 437 Q CB 2.566 31.273 28.738 -0.050 0.000 1.457 437 Q HN 1.274 nan 8.270 nan 0.000 0.394 438 A N 0.864 123.712 122.820 0.047 0.000 2.566 438 A HA 0.910 5.230 4.320 0.000 0.000 0.292 438 A C -1.381 176.234 177.584 0.051 0.000 1.112 438 A CA -0.074 52.004 52.037 0.068 0.000 0.707 438 A CB 1.556 20.608 19.000 0.087 0.000 1.302 438 A HN 1.283 nan 8.150 nan 0.000 0.409 439 V N -1.788 118.164 119.914 0.062 0.000 2.808 439 V HA 1.005 5.125 4.120 0.000 0.000 0.308 439 V C -0.040 176.088 176.094 0.056 0.000 1.099 439 V CA 0.230 62.564 62.300 0.057 0.000 0.920 439 V CB 0.911 32.779 31.823 0.075 0.000 1.014 439 V HN 2.822 nan 8.190 nan 0.000 0.425 440 G N 2.891 111.717 108.800 0.043 0.000 2.354 440 G HA2 0.274 4.234 3.960 0.000 0.000 0.582 440 G HA3 0.274 4.234 3.960 0.000 0.000 0.582 440 G C 0.421 175.341 174.900 0.033 0.000 1.316 440 G CA 0.280 45.407 45.100 0.045 0.000 0.995 440 G HN 2.105 nan 8.290 nan 0.000 0.573 441 S N -1.260 114.464 115.700 0.041 0.000 2.419 441 S HA 0.092 4.562 4.470 0.000 0.000 0.235 441 S C 2.034 176.668 174.600 0.056 0.000 1.019 441 S CA 2.157 60.381 58.200 0.040 0.000 0.982 441 S CB -0.030 63.203 63.200 0.054 0.000 0.789 441 S HN 2.074 nan 8.310 nan 0.000 0.490 442 G N 0.923 109.777 108.800 0.090 0.000 3.192 442 G HA2 0.217 4.177 3.960 0.000 0.000 0.239 442 G HA3 0.217 4.177 3.960 0.000 0.000 0.239 442 G C 1.223 176.181 174.900 0.096 0.000 1.084 442 G CA 0.380 45.587 45.100 0.179 0.000 0.784 442 G HN 0.625 nan 8.290 nan 0.000 0.540 443 S N 0.415 116.132 115.700 0.028 0.000 2.420 443 S HA -0.092 4.378 4.470 0.000 0.000 0.237 443 S C 2.173 176.760 174.600 -0.021 0.000 1.023 443 S CA 0.607 58.822 58.200 0.025 0.000 0.991 443 S CB -0.238 62.972 63.200 0.017 0.000 0.792 443 S HN 0.137 nan 8.310 nan 0.000 0.488 444 L N -0.118 121.011 121.223 -0.156 0.000 2.046 444 L HA 0.021 4.361 4.340 0.000 0.000 0.208 444 L C 2.260 179.014 176.870 -0.194 0.000 1.077 444 L CA 1.871 56.558 54.840 -0.255 0.000 0.747 444 L CB -1.143 40.617 42.059 -0.498 0.000 0.896 444 L HN 0.321 nan 8.230 nan 0.000 0.432 445 F N -0.083 119.892 119.950 0.041 0.000 2.163 445 F HA -0.065 4.462 4.527 0.000 0.000 0.297 445 F C 2.621 178.454 175.800 0.055 0.000 1.094 445 F CA 0.929 58.954 58.000 0.041 0.000 1.290 445 F CB -1.370 37.646 39.000 0.027 0.000 1.017 445 F HN 0.083 nan 8.300 nan 0.000 0.483 446 A N 0.741 123.703 122.820 0.236 0.000 1.841 446 A HA -0.219 4.101 4.320 0.000 0.000 0.216 446 A C 2.305 179.986 177.584 0.162 0.000 1.199 446 A CA 1.864 54.006 52.037 0.176 0.000 0.621 446 A CB -0.831 18.260 19.000 0.151 0.000 0.835 446 A HN 0.279 nan 8.150 nan 0.000 0.445 447 K N -0.420 120.079 120.400 0.164 0.000 2.144 447 K HA -0.194 4.126 4.320 0.000 0.000 0.209 447 K C 2.374 179.115 176.600 0.235 0.000 1.047 447 K CA 1.650 58.083 56.287 0.243 0.000 0.927 447 K CB -0.351 32.244 32.500 0.158 0.000 0.716 447 K HN 0.455 nan 8.250 nan 0.000 0.454 448 S N 0.396 116.188 115.700 0.155 0.000 2.395 448 S HA -0.099 4.371 4.470 0.000 0.000 0.225 448 S C 2.126 176.784 174.600 0.097 0.000 1.027 448 S CA 1.430 59.708 58.200 0.129 0.000 0.965 448 S CB -0.102 63.169 63.200 0.118 0.000 0.812 448 S HN 0.434 nan 8.310 nan 0.000 0.482 449 S N 1.232 116.994 115.700 0.102 0.000 2.345 449 S HA -0.073 4.397 4.470 0.000 0.000 0.219 449 S C 2.043 176.651 174.600 0.013 0.000 1.031 449 S CA 1.385 59.628 58.200 0.071 0.000 0.984 449 S CB -0.640 62.617 63.200 0.096 0.000 0.874 449 S HN 0.601 nan 8.310 nan 0.000 0.451 450 M N 1.103 120.699 119.600 -0.007 0.000 2.426 450 M HA -0.111 4.369 4.480 0.000 0.000 0.261 450 M C 2.097 178.130 176.300 -0.446 0.000 1.068 450 M CA 1.479 56.692 55.300 -0.145 0.000 1.066 450 M CB -0.181 32.374 32.600 -0.075 0.000 1.399 450 M HN 0.426 nan 8.290 nan 0.000 0.449 451 K N 0.083 120.308 120.400 -0.292 0.000 2.001 451 K HA -0.174 4.146 4.320 0.000 0.000 0.208 451 K C 1.793 178.325 176.600 -0.112 0.000 1.048 451 K CA 1.184 57.320 56.287 -0.251 0.000 0.932 451 K CB 0.112 32.642 32.500 0.050 0.000 0.715 451 K HN 0.180 nan 8.250 nan 0.000 0.437 452 K N 0.931 121.308 120.400 -0.039 0.000 2.025 452 K HA -0.078 4.242 4.320 0.000 0.000 0.207 452 K C 1.951 178.548 176.600 -0.005 0.000 1.049 452 K CA 1.145 57.430 56.287 -0.002 0.000 0.933 452 K CB -0.371 32.137 32.500 0.013 0.000 0.714 452 K HN 0.230 nan 8.250 nan 0.000 0.438 453 L N 0.345 121.559 121.223 -0.015 0.000 2.645 453 L HA 0.001 4.341 4.340 0.000 0.000 0.235 453 L C 1.734 178.610 176.870 0.009 0.000 1.150 453 L CA 0.016 54.852 54.840 -0.005 0.000 0.911 453 L CB -0.360 41.700 42.059 0.002 0.000 1.077 453 L HN 0.052 nan 8.230 nan 0.000 0.438 454 Y N 0.589 120.805 120.300 -0.140 0.000 2.365 454 Y HA -0.172 4.378 4.550 0.000 0.000 0.293 454 Y C 2.673 178.546 175.900 -0.045 0.000 1.119 454 Y CA 0.930 58.953 58.100 -0.128 0.000 1.203 454 Y CB 0.022 38.339 38.460 -0.239 0.000 1.026 454 Y HN 0.266 nan 8.280 nan 0.000 0.549 455 S N -0.028 115.616 115.700 -0.093 0.000 2.387 455 S HA -0.320 4.150 4.470 0.000 0.000 0.230 455 S C 1.691 176.192 174.600 -0.164 0.000 1.035 455 S CA 1.633 59.756 58.200 -0.128 0.000 1.014 455 S CB -0.732 62.444 63.200 -0.040 0.000 0.836 455 S HN 0.624 nan 8.310 nan 0.000 0.466 456 Q N 0.767 120.491 119.800 -0.127 0.000 2.515 456 Q HA 0.033 4.373 4.340 0.000 0.000 0.215 456 Q C -0.130 175.784 176.000 -0.144 0.000 0.983 456 Q CA 0.443 56.181 55.803 -0.109 0.000 0.905 456 Q CB -0.460 28.235 28.738 -0.072 0.000 0.961 456 Q HN 0.398 nan 8.270 nan 0.000 0.503 457 V N 1.136 120.902 119.914 -0.246 0.000 2.405 457 V HA -0.006 4.114 4.120 0.000 0.000 0.264 457 V C 0.800 176.796 176.094 -0.165 0.000 1.048 457 V CA 0.607 62.773 62.300 -0.224 0.000 0.966 457 V CB 1.211 32.836 31.823 -0.330 0.000 1.015 457 V HN 0.204 nan 8.190 nan 0.000 0.477 458 T N 2.743 117.233 114.554 -0.107 0.000 3.019 458 T HA 0.161 4.511 4.350 0.000 0.000 0.247 458 T C 0.276 174.943 174.700 -0.054 0.000 0.992 458 T CA 0.334 62.391 62.100 -0.071 0.000 1.036 458 T CB 0.296 69.121 68.868 -0.071 0.000 1.063 458 T HN 0.899 nan 8.240 nan 0.000 0.476 459 D N -0.987 119.327 120.400 -0.143 0.000 2.692 459 D HA 0.301 4.942 4.640 0.000 0.000 0.303 459 D C 1.180 177.066 176.300 -0.689 0.000 1.278 459 D CA -0.227 53.612 54.000 -0.270 0.000 0.852 459 D CB 0.907 41.601 40.800 -0.177 0.000 1.375 459 D HN 0.077 nan 8.370 nan 0.000 0.453 460 G N 0.444 108.617 108.800 -1.045 0.000 2.721 460 G HA2 -0.387 3.573 3.960 0.000 0.000 0.218 460 G HA3 -0.387 3.573 3.960 0.000 0.000 0.218 460 G C 0.993 175.602 174.900 -0.484 0.000 1.265 460 G CA 1.715 46.169 45.100 -1.077 0.000 0.796 460 G HN 0.768 nan 8.290 nan 0.000 0.620 461 D N -0.058 120.175 120.400 -0.278 0.000 2.190 461 D HA -0.167 4.473 4.640 0.000 0.000 0.200 461 D C 2.568 178.780 176.300 -0.146 0.000 0.992 461 D CA 1.585 55.487 54.000 -0.163 0.000 0.854 461 D CB -0.172 40.557 40.800 -0.118 0.000 0.936 461 D HN 0.301 nan 8.370 nan 0.000 0.462 462 S N -0.547 115.048 115.700 -0.176 0.000 2.348 462 S HA -0.092 4.378 4.470 0.000 0.000 0.221 462 S C 2.155 176.695 174.600 -0.099 0.000 1.033 462 S CA 2.013 60.136 58.200 -0.128 0.000 1.010 462 S CB -0.607 62.515 63.200 -0.130 0.000 0.891 462 S HN 0.381 nan 8.310 nan 0.000 0.442 463 G N 1.843 110.571 108.800 -0.121 0.000 2.459 463 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 463 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 463 G C 1.490 176.408 174.900 0.030 0.000 1.183 463 G CA 0.951 46.053 45.100 0.004 0.000 0.776 463 G HN 0.521 nan 8.290 nan 0.000 0.552 464 L N 1.101 122.316 121.223 -0.012 0.000 2.089 464 L HA -0.235 4.105 4.340 0.000 0.000 0.213 464 L C 3.231 180.110 176.870 0.015 0.000 1.079 464 L CA 2.347 57.195 54.840 0.013 0.000 0.758 464 L CB -0.191 41.856 42.059 -0.021 0.000 0.891 464 L HN 0.473 nan 8.230 nan 0.000 0.433 465 R N -1.454 119.040 120.500 -0.009 0.000 2.073 465 R HA -0.102 4.238 4.340 0.000 0.000 0.229 465 R C 1.909 178.219 176.300 0.016 0.000 1.120 465 R CA 1.551 57.647 56.100 -0.007 0.000 0.967 465 R CB -1.017 29.265 30.300 -0.030 0.000 0.862 465 R HN 0.192 nan 8.270 nan 0.000 0.436 466 V N 1.958 121.888 119.914 0.026 0.000 2.295 466 V HA -0.237 3.883 4.120 0.000 0.000 0.246 466 V C 2.793 178.933 176.094 0.076 0.000 1.049 466 V CA 1.920 64.249 62.300 0.047 0.000 1.024 466 V CB -0.808 31.050 31.823 0.059 0.000 0.648 466 V HN 0.588 nan 8.190 nan 0.000 0.447 467 A N 0.177 123.053 122.820 0.092 0.000 1.852 467 A HA -0.247 4.073 4.320 0.000 0.000 0.217 467 A C 2.368 180.013 177.584 0.102 0.000 1.215 467 A CA 2.674 54.775 52.037 0.106 0.000 0.641 467 A CB -1.100 17.966 19.000 0.110 0.000 0.838 467 A HN 0.332 nan 8.150 nan 0.000 0.450 468 V N 0.132 120.099 119.914 0.088 0.000 2.453 468 V HA -0.302 3.818 4.120 0.000 0.000 0.252 468 V C 2.516 178.687 176.094 0.128 0.000 1.068 468 V CA 2.507 64.868 62.300 0.103 0.000 1.070 468 V CB -0.852 31.017 31.823 0.076 0.000 0.664 468 V HN 0.774 nan 8.190 nan 0.000 0.461 469 E N -0.032 120.226 120.200 0.097 0.000 2.107 469 E HA -0.159 4.191 4.350 0.000 0.000 0.191 469 E C 2.273 178.969 176.600 0.160 0.000 0.982 469 E CA 1.075 57.540 56.400 0.108 0.000 0.809 469 E CB -0.193 29.536 29.700 0.048 0.000 0.756 469 E HN 0.580 nan 8.360 nan 0.000 0.459 470 A N 1.278 124.175 122.820 0.129 0.000 1.858 470 A HA -0.172 4.148 4.320 0.000 0.000 0.216 470 A C 2.197 179.868 177.584 0.144 0.000 1.190 470 A CA 1.219 53.335 52.037 0.132 0.000 0.617 470 A CB -0.828 18.242 19.000 0.118 0.000 0.827 470 A HN 0.313 nan 8.150 nan 0.000 0.443 471 L N -2.079 119.228 121.223 0.140 0.000 2.129 471 L HA -0.248 4.092 4.340 0.000 0.000 0.212 471 L C 2.602 179.545 176.870 0.121 0.000 1.087 471 L CA 1.989 56.904 54.840 0.124 0.000 0.757 471 L CB -0.668 41.462 42.059 0.119 0.000 0.896 471 L HN 0.631 nan 8.230 nan 0.000 0.434 472 Y N 0.867 121.198 120.300 0.052 0.000 2.200 472 Y HA -0.262 4.288 4.550 0.000 0.000 0.290 472 Y C 2.421 178.333 175.900 0.020 0.000 1.137 472 Y CA 1.668 59.789 58.100 0.035 0.000 1.163 472 Y CB -0.065 38.417 38.460 0.036 0.000 0.988 472 Y HN 0.176 nan 8.280 nan 0.000 0.518 473 D N -0.008 120.490 120.400 0.164 0.000 2.144 473 D HA -0.174 4.466 4.640 0.000 0.000 0.199 473 D C 2.220 178.511 176.300 -0.014 0.000 0.984 473 D CA 1.290 55.335 54.000 0.075 0.000 0.834 473 D CB -0.337 40.539 40.800 0.128 0.000 0.955 473 D HN 0.496 nan 8.370 nan 0.000 0.465 474 A N 1.320 124.172 122.820 0.053 0.000 1.845 474 A HA -0.091 4.229 4.320 0.000 0.000 0.215 474 A C 2.336 179.896 177.584 -0.040 0.000 1.195 474 A CA 2.324 54.418 52.037 0.096 0.000 0.616 474 A CB -0.854 18.232 19.000 0.143 0.000 0.832 474 A HN 0.231 nan 8.150 nan 0.000 0.443 475 A N -0.769 121.993 122.820 -0.096 0.000 2.131 475 A HA -0.167 4.153 4.320 0.000 0.000 0.220 475 A C 1.665 179.108 177.584 -0.235 0.000 1.158 475 A CA 2.033 53.978 52.037 -0.154 0.000 0.665 475 A CB -0.671 18.215 19.000 -0.190 0.000 0.795 475 A HN 0.554 nan 8.150 nan 0.000 0.460 476 D N -1.141 119.082 120.400 -0.294 0.000 2.277 476 D HA -0.040 4.600 4.640 0.000 0.000 0.208 476 D C 1.020 177.138 176.300 -0.303 0.000 0.962 476 D CA 1.103 54.921 54.000 -0.303 0.000 0.865 476 D CB 0.176 40.817 40.800 -0.266 0.000 0.939 476 D HN 0.390 nan 8.370 nan 0.000 0.510 477 D N -1.090 119.059 120.400 -0.418 0.000 2.461 477 D HA 0.004 4.644 4.640 0.000 0.000 0.266 477 D C -0.267 175.801 176.300 -0.387 0.000 1.085 477 D CA 0.094 53.706 54.000 -0.646 0.000 0.887 477 D CB 0.250 40.091 40.800 -1.598 0.000 1.309 477 D HN 0.055 nan 8.370 nan 0.000 0.498 478 D N 0.734 121.034 120.400 -0.167 0.000 2.428 478 D HA 0.057 4.697 4.640 0.000 0.000 0.221 478 D C 1.224 177.529 176.300 0.008 0.000 1.123 478 D CA -0.033 54.015 54.000 0.080 0.000 0.869 478 D CB 1.042 41.986 40.800 0.240 0.000 1.032 478 D HN -0.211 nan 8.370 nan 0.000 0.506 479 S N 2.903 118.602 115.700 -0.001 0.000 2.462 479 S HA -0.208 4.262 4.470 0.000 0.000 0.243 479 S C 1.502 176.101 174.600 -0.002 0.000 1.003 479 S CA 1.333 59.525 58.200 -0.014 0.000 0.970 479 S CB -0.111 63.085 63.200 -0.006 0.000 0.762 479 S HN 0.504 nan 8.310 nan 0.000 0.510 480 A N -0.723 122.109 122.820 0.020 0.000 2.387 480 A HA 0.385 4.705 4.320 0.000 0.000 0.234 480 A C 1.822 179.419 177.584 0.021 0.000 1.253 480 A CA 0.445 52.495 52.037 0.021 0.000 0.894 480 A CB -0.180 18.839 19.000 0.032 0.000 0.963 480 A HN 0.504 nan 8.150 nan 0.000 0.508 481 T N -0.540 114.024 114.554 0.017 0.000 3.004 481 T HA 0.404 4.754 4.350 0.000 0.000 0.243 481 T C 1.000 175.695 174.700 -0.008 0.000 1.020 481 T CA 1.047 63.157 62.100 0.017 0.000 1.145 481 T CB -0.073 68.818 68.868 0.038 0.000 0.876 481 T HN 1.476 nan 8.240 nan 0.000 0.449 482 G N 1.281 110.059 108.800 -0.036 0.000 3.429 482 G HA2 0.155 4.115 3.960 0.000 0.000 0.605 482 G HA3 0.155 4.115 3.960 0.000 0.000 0.605 482 G C 0.176 175.041 174.900 -0.059 0.000 0.973 482 G CA -0.420 44.649 45.100 -0.051 0.000 0.774 482 G HN 0.630 nan 8.290 nan 0.000 0.422 483 G N 2.436 111.178 108.800 -0.096 0.000 2.509 483 G HA2 0.798 4.758 3.960 0.000 0.000 0.269 483 G HA3 0.798 4.758 3.960 0.000 0.000 0.269 483 G C -2.081 172.787 174.900 -0.053 0.000 1.416 483 G CA -0.715 44.333 45.100 -0.087 0.000 1.052 483 G HN 0.676 nan 8.290 nan 0.000 0.542 484 P HA 0.219 nan 4.420 nan 0.000 0.276 484 P C -1.119 176.037 177.300 -0.240 0.000 1.235 484 P CA -0.171 62.852 63.100 -0.130 0.000 0.772 484 P CB 1.127 32.879 31.700 0.087 0.000 0.871 485 D N 2.949 123.099 120.400 -0.415 0.000 2.456 485 D HA 0.128 4.768 4.640 0.000 0.000 0.219 485 D C 1.021 177.098 176.300 -0.371 0.000 1.126 485 D CA -0.125 53.695 54.000 -0.301 0.000 0.890 485 D CB 0.316 40.982 40.800 -0.223 0.000 1.025 485 D HN 0.184 nan 8.370 nan 0.000 0.511 486 L N 2.666 123.770 121.223 -0.199 0.000 2.044 486 L HA -0.107 4.233 4.340 0.000 0.000 0.205 486 L C 2.329 179.173 176.870 -0.043 0.000 1.075 486 L CA 0.478 55.272 54.840 -0.077 0.000 0.747 486 L CB -0.419 41.658 42.059 0.030 0.000 0.903 486 L HN 0.292 nan 8.230 nan 0.000 0.435 487 V N -0.071 119.817 119.914 -0.044 0.000 2.439 487 V HA -0.305 3.815 4.120 0.000 0.000 0.253 487 V C 2.410 178.486 176.094 -0.031 0.000 1.074 487 V CA 1.909 64.193 62.300 -0.027 0.000 1.076 487 V CB -0.708 31.098 31.823 -0.028 0.000 0.664 487 V HN 0.439 nan 8.190 nan 0.000 0.461 488 R N -1.234 119.228 120.500 -0.063 0.000 2.419 488 R HA 0.304 4.644 4.340 0.000 0.000 0.235 488 R C 1.318 177.589 176.300 -0.048 0.000 0.899 488 R CA 0.632 56.702 56.100 -0.051 0.000 1.048 488 R CB 0.970 31.232 30.300 -0.063 0.000 1.182 488 R HN 0.540 nan 8.270 nan 0.000 0.544 489 G N 2.187 110.933 108.800 -0.091 0.000 2.289 489 G HA2 -0.200 3.760 3.960 0.000 0.000 0.280 489 G HA3 -0.200 3.760 3.960 0.000 0.000 0.280 489 G C -0.179 174.684 174.900 -0.062 0.000 1.089 489 G CA 0.109 45.208 45.100 -0.002 0.000 0.939 489 G HN 0.181 nan 8.290 nan 0.000 0.499 490 I N -0.771 119.573 120.570 -0.377 0.000 2.433 490 I HA 0.742 4.912 4.170 0.000 0.000 0.292 490 I C -0.198 175.600 176.117 -0.532 0.000 1.001 490 I CA -0.802 60.348 61.300 -0.250 0.000 1.119 490 I CB 1.431 39.344 38.000 -0.145 0.000 1.289 490 I HN -0.013 nan 8.210 nan 0.000 0.438 491 F N 4.403 124.364 119.950 0.018 0.000 2.599 491 F HA 0.522 5.049 4.527 0.000 0.000 0.311 491 F C -2.289 173.523 175.800 0.021 0.000 1.076 491 F CA -2.201 55.814 58.000 0.025 0.000 0.937 491 F CB 1.676 40.690 39.000 0.023 0.000 1.282 491 F HN 0.220 nan 8.300 nan 0.000 0.460 492 P HA 0.040 nan 4.420 nan 0.000 0.266 492 P C -0.315 177.051 177.300 0.110 0.000 1.186 492 P CA 0.049 63.224 63.100 0.126 0.000 0.767 492 P CB 0.303 32.080 31.700 0.129 0.000 0.820 493 T N -0.475 114.116 114.554 0.061 0.000 2.927 493 T HA 0.790 5.140 4.350 0.000 0.000 0.281 493 T C -0.344 174.377 174.700 0.034 0.000 0.998 493 T CA -0.670 61.453 62.100 0.039 0.000 1.019 493 T CB 1.443 70.312 68.868 0.001 0.000 1.061 493 T HN 0.491 nan 8.240 nan 0.000 0.518 494 A N 0.695 123.533 122.820 0.030 0.000 2.609 494 A HA 0.780 5.100 4.320 0.000 0.000 0.291 494 A C -1.318 176.288 177.584 0.036 0.000 1.096 494 A CA -0.818 51.243 52.037 0.039 0.000 0.684 494 A CB 1.684 20.714 19.000 0.050 0.000 1.282 494 A HN 0.986 nan 8.150 nan 0.000 0.412 495 V N 0.738 120.684 119.914 0.053 0.000 2.888 495 V HA 0.563 4.683 4.120 0.000 0.000 0.309 495 V C -1.028 175.113 176.094 0.079 0.000 1.114 495 V CA -0.232 62.100 62.300 0.055 0.000 0.940 495 V CB 1.891 33.749 31.823 0.058 0.000 1.021 495 V HN 0.757 nan 8.190 nan 0.000 0.426 496 I N 4.607 125.219 120.570 0.071 0.000 2.608 496 I HA 0.625 4.795 4.170 0.000 0.000 0.295 496 I C -1.063 175.094 176.117 0.067 0.000 1.049 496 I CA -0.617 60.747 61.300 0.108 0.000 1.063 496 I CB 2.219 40.292 38.000 0.123 0.000 1.248 496 I HN 0.395 nan 8.210 nan 0.000 0.424 497 I N 4.517 125.135 120.570 0.080 0.000 2.499 497 I HA 0.436 4.606 4.170 0.000 0.000 0.288 497 I C -1.303 174.783 176.117 -0.051 0.000 1.048 497 I CA -0.427 60.882 61.300 0.016 0.000 1.062 497 I CB 1.805 39.860 38.000 0.092 0.000 1.238 497 I HN 0.612 nan 8.210 nan 0.000 0.426 498 D N 4.343 124.593 120.400 -0.250 0.000 2.798 498 D HA 0.496 5.136 4.640 0.000 0.000 0.308 498 D C 0.781 176.486 176.300 -0.992 0.000 1.187 498 D CA -0.619 53.042 54.000 -0.564 0.000 1.033 498 D CB 0.890 41.580 40.800 -0.183 0.000 1.445 498 D HN 0.364 nan 8.370 nan 0.000 0.550 499 A N -0.560 121.684 122.820 -0.961 0.000 2.084 499 A HA -0.177 4.144 4.320 0.000 0.000 0.221 499 A C 1.349 178.870 177.584 -0.106 0.000 1.161 499 A CA 1.859 53.583 52.037 -0.522 0.000 0.653 499 A CB -0.819 18.105 19.000 -0.127 0.000 0.802 499 A HN 0.508 nan 8.150 nan 0.000 0.457 500 D N -1.590 118.720 120.400 -0.150 0.000 2.289 500 D HA 0.358 4.998 4.640 0.000 0.000 0.207 500 D C 1.147 177.339 176.300 -0.180 0.000 0.966 500 D CA 1.472 55.418 54.000 -0.090 0.000 0.868 500 D CB 0.410 41.160 40.800 -0.083 0.000 0.943 500 D HN 0.626 nan 8.370 nan 0.000 0.514 501 G N -0.718 107.886 108.800 -0.327 0.000 2.315 501 G HA2 0.349 4.309 3.960 0.000 0.000 0.296 501 G HA3 0.349 4.309 3.960 0.000 0.000 0.296 501 G C -1.429 173.254 174.900 -0.363 0.000 1.289 501 G CA -0.329 44.396 45.100 -0.626 0.000 0.996 501 G HN 0.298 nan 8.290 nan 0.000 0.487 502 A N -0.876 121.760 122.820 -0.306 0.000 2.304 502 A HA 0.880 5.200 4.320 0.000 0.000 0.323 502 A C -0.311 177.221 177.584 -0.086 0.000 1.195 502 A CA -0.311 51.647 52.037 -0.132 0.000 0.826 502 A CB 1.569 20.524 19.000 -0.075 0.000 1.184 502 A HN 1.889 nan 8.150 nan 0.000 0.496 503 V N 2.089 121.978 119.914 -0.042 0.000 2.841 503 V HA 0.296 4.416 4.120 0.000 0.000 0.310 503 V C -0.849 175.244 176.094 -0.002 0.000 1.090 503 V CA -1.057 61.227 62.300 -0.026 0.000 0.930 503 V CB 2.145 33.949 31.823 -0.032 0.000 1.014 503 V HN 0.894 nan 8.190 nan 0.000 0.425 504 D N 2.396 122.797 120.400 0.002 0.000 2.371 504 D HA 0.194 4.834 4.640 0.000 0.000 0.256 504 D C -0.040 176.263 176.300 0.005 0.000 1.193 504 D CA 0.191 54.197 54.000 0.009 0.000 0.881 504 D CB 1.886 42.693 40.800 0.011 0.000 1.143 504 D HN 0.298 nan 8.370 nan 0.000 0.473 505 V N 5.633 125.553 119.914 0.009 0.000 2.485 505 V HA 0.067 4.187 4.120 0.000 0.000 0.287 505 V C -1.781 174.310 176.094 -0.005 0.000 1.022 505 V CA -1.134 61.166 62.300 0.002 0.000 1.067 505 V CB 0.329 32.157 31.823 0.009 0.000 0.967 505 V HN 0.396 nan 8.190 nan 0.000 0.479 506 P HA 0.145 nan 4.420 nan 0.000 0.271 506 P C 0.774 178.052 177.300 -0.037 0.000 1.218 506 P CA -0.393 62.694 63.100 -0.022 0.000 0.780 506 P CB 0.542 32.225 31.700 -0.028 0.000 0.901 507 E N 0.573 120.753 120.200 -0.033 0.000 2.204 507 E HA -0.179 4.171 4.350 0.000 0.000 0.195 507 E C 1.209 177.713 176.600 -0.161 0.000 0.990 507 E CA 1.340 57.703 56.400 -0.061 0.000 0.821 507 E CB -0.716 28.984 29.700 -0.001 0.000 0.750 507 E HN 0.307 nan 8.360 nan 0.000 0.477 508 S N 1.606 117.232 115.700 -0.123 0.000 2.369 508 S HA -0.319 4.151 4.470 0.000 0.000 0.225 508 S C 2.034 176.537 174.600 -0.161 0.000 1.043 508 S CA 1.636 59.751 58.200 -0.142 0.000 1.074 508 S CB -0.528 62.621 63.200 -0.085 0.000 0.962 508 S HN 0.304 nan 8.310 nan 0.000 0.433 509 R N 0.840 121.272 120.500 -0.115 0.000 2.120 509 R HA 0.049 4.389 4.340 0.000 0.000 0.234 509 R C 2.200 178.427 176.300 -0.122 0.000 1.123 509 R CA 1.135 57.173 56.100 -0.102 0.000 0.975 509 R CB -0.347 29.911 30.300 -0.071 0.000 0.866 509 R HN 0.477 nan 8.270 nan 0.000 0.446 510 I N -0.026 120.460 120.570 -0.140 0.000 2.193 510 I HA -0.186 3.984 4.170 0.000 0.000 0.240 510 I C 2.468 178.417 176.117 -0.280 0.000 1.084 510 I CA 1.138 62.358 61.300 -0.135 0.000 1.365 510 I CB -0.398 37.565 38.000 -0.061 0.000 1.064 510 I HN 0.251 nan 8.210 nan 0.000 0.410 511 A N 0.161 122.618 122.820 -0.605 0.000 1.917 511 A HA -0.283 4.037 4.320 0.000 0.000 0.219 511 A C 2.270 179.561 177.584 -0.487 0.000 1.182 511 A CA 1.965 53.301 52.037 -1.168 0.000 0.633 511 A CB -0.702 17.438 19.000 -1.434 0.000 0.819 511 A HN 0.478 nan 8.150 nan 0.000 0.448 512 E N -0.413 119.607 120.200 -0.300 0.000 2.012 512 E HA -0.191 4.159 4.350 0.000 0.000 0.197 512 E C 2.012 178.543 176.600 -0.116 0.000 1.007 512 E CA 1.271 57.574 56.400 -0.162 0.000 0.816 512 E CB -0.286 29.337 29.700 -0.128 0.000 0.762 512 E HN 0.580 nan 8.360 nan 0.000 0.451 513 L N 0.442 121.601 121.223 -0.107 0.000 2.089 513 L HA -0.303 4.037 4.340 0.000 0.000 0.213 513 L C 2.531 179.370 176.870 -0.053 0.000 1.079 513 L CA 1.383 56.181 54.840 -0.071 0.000 0.758 513 L CB -0.387 41.639 42.059 -0.056 0.000 0.891 513 L HN 0.253 nan 8.230 nan 0.000 0.433 514 A N -0.237 122.564 122.820 -0.031 0.000 1.858 514 A HA -0.232 4.088 4.320 0.000 0.000 0.216 514 A C 2.308 179.897 177.584 0.008 0.000 1.190 514 A CA 1.682 53.749 52.037 0.049 0.000 0.617 514 A CB -0.528 18.619 19.000 0.245 0.000 0.827 514 A HN 0.358 nan 8.150 nan 0.000 0.443 515 R N -0.571 119.941 120.500 0.019 0.000 2.120 515 R HA -0.068 4.272 4.340 0.000 0.000 0.234 515 R C 2.454 178.731 176.300 -0.039 0.000 1.123 515 R CA 0.994 57.100 56.100 0.010 0.000 0.975 515 R CB -0.518 29.796 30.300 0.022 0.000 0.866 515 R HN 0.544 nan 8.270 nan 0.000 0.446 516 A N 2.087 124.874 122.820 -0.056 0.000 1.859 516 A HA -0.187 4.133 4.320 0.000 0.000 0.217 516 A C 2.152 179.677 177.584 -0.098 0.000 1.198 516 A CA 1.502 53.499 52.037 -0.067 0.000 0.629 516 A CB -0.522 18.440 19.000 -0.064 0.000 0.830 516 A HN 0.140 nan 8.150 nan 0.000 0.446 517 I N -0.108 120.376 120.570 -0.142 0.000 2.163 517 I HA -0.261 3.909 4.170 0.000 0.000 0.243 517 I C 2.477 178.410 176.117 -0.307 0.000 1.085 517 I CA 1.554 62.709 61.300 -0.241 0.000 1.347 517 I CB -1.331 36.451 38.000 -0.363 0.000 1.044 517 I HN 0.316 nan 8.210 nan 0.000 0.408 518 I N 1.031 121.427 120.570 -0.289 0.000 2.163 518 I HA -0.282 3.888 4.170 0.000 0.000 0.243 518 I C 2.606 178.666 176.117 -0.094 0.000 1.085 518 I CA 1.608 62.789 61.300 -0.199 0.000 1.347 518 I CB -0.446 37.521 38.000 -0.054 0.000 1.044 518 I HN 0.254 nan 8.210 nan 0.000 0.408 519 E N 0.584 120.743 120.200 -0.068 0.000 2.047 519 E HA -0.211 4.139 4.350 0.000 0.000 0.191 519 E C 2.323 178.895 176.600 -0.046 0.000 0.987 519 E CA 1.790 58.165 56.400 -0.041 0.000 0.799 519 E CB -0.082 29.599 29.700 -0.032 0.000 0.752 519 E HN 0.479 nan 8.360 nan 0.000 0.449 520 S N 0.605 116.267 115.700 -0.063 0.000 2.382 520 S HA -0.148 4.322 4.470 0.000 0.000 0.228 520 S C 1.919 176.490 174.600 -0.047 0.000 1.027 520 S CA 0.840 59.009 58.200 -0.053 0.000 0.991 520 S CB -0.120 63.044 63.200 -0.060 0.000 0.823 520 S HN 0.126 nan 8.310 nan 0.000 0.469 521 R N 0.814 121.273 120.500 -0.068 0.000 2.153 521 R HA 0.211 4.551 4.340 0.000 0.000 0.218 521 R C 1.512 177.806 176.300 -0.009 0.000 1.072 521 R CA 0.463 56.541 56.100 -0.037 0.000 0.990 521 R CB -0.356 29.916 30.300 -0.046 0.000 0.889 521 R HN 0.380 nan 8.270 nan 0.000 0.452 522 S N 0.000 115.691 115.700 -0.015 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.201 58.200 0.002 0.000 1.107 522 S CB 0.000 63.200 63.200 0.001 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517