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 1yim_1_A DATA FIRST_RESID 307 DATA SEQUENCE ALSLTADQMV SALLDAEPPI LYSEYDPTRP FSEASMMGLL TNLADRELVH DATA SEQUENCE MINWAKRVPG FVDLTLHDQV HLLECAWLEI LMIGLVWRSM EHPGKLLFAP DATA SEQUENCE NLLLDRNQGK CVEGMVEIFD MLLATSSRFR MMNLQGEEFV CLKSIILLNS DATA SEQUENCE GVYTFLSSTL KSLEEKDHIH RVLDKITDTL IHLMAKAGLT LQQQHQRLAQ DATA SEQUENCE LLLILSHIRH MSNKGMEHLY SMKCKNVVPL YDLLLEMLDA HRLHA 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 307 A HA 0.000 nan 4.320 nan 0.000 0.244 307 A C 0.000 177.578 177.584 -0.010 0.000 1.274 307 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 307 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 308 L N -0.646 120.584 121.223 0.010 0.000 2.609 308 L HA 0.412 4.754 4.340 0.004 0.000 0.230 308 L C 1.772 178.647 176.870 0.007 0.000 1.087 308 L CA 1.679 56.527 54.840 0.013 0.000 0.874 308 L CB 0.994 43.077 42.059 0.040 0.000 1.114 308 L HN 0.299 nan 8.230 nan 0.000 0.488 309 S N -1.175 114.527 115.700 0.004 0.000 2.817 309 S HA 0.299 4.772 4.470 0.004 0.000 0.262 309 S C 0.142 174.737 174.600 -0.010 0.000 1.051 309 S CA -0.352 57.847 58.200 -0.002 0.000 1.185 309 S CB 0.212 63.413 63.200 0.002 0.000 1.152 309 S HN 0.001 nan 8.310 nan 0.000 0.653 310 L N 2.741 123.957 121.223 -0.011 0.000 2.456 310 L HA 0.369 4.712 4.340 0.004 0.000 0.272 310 L C 0.865 177.715 176.870 -0.034 0.000 1.189 310 L CA 0.839 55.668 54.840 -0.019 0.000 0.846 310 L CB 0.999 43.049 42.059 -0.016 0.000 1.111 310 L HN 0.125 nan 8.230 nan 0.000 0.475 311 T N 2.422 116.949 114.554 -0.045 0.000 2.770 311 T HA 0.440 4.793 4.350 0.004 0.000 0.281 311 T C 1.263 175.904 174.700 -0.097 0.000 0.981 311 T CA 0.072 62.126 62.100 -0.077 0.000 0.955 311 T CB 1.098 69.912 68.868 -0.090 0.000 1.060 311 T HN 0.757 nan 8.240 nan 0.000 0.531 312 A N 0.926 123.643 122.820 -0.171 0.000 1.902 312 A HA -0.041 4.282 4.320 0.004 0.000 0.217 312 A C 2.124 179.644 177.584 -0.107 0.000 1.181 312 A CA 1.868 53.807 52.037 -0.164 0.000 0.623 312 A CB -0.982 17.840 19.000 -0.297 0.000 0.818 312 A HN 0.953 nan 8.150 nan 0.000 0.443 313 D N -0.697 119.614 120.400 -0.148 0.000 2.158 313 D HA -0.184 4.459 4.640 0.004 0.000 0.197 313 D C 2.115 178.405 176.300 -0.016 0.000 0.995 313 D CA 1.627 55.603 54.000 -0.039 0.000 0.846 313 D CB -0.107 40.672 40.800 -0.034 0.000 0.941 313 D HN 0.630 nan 8.370 nan 0.000 0.456 314 Q N -0.442 119.338 119.800 -0.033 0.000 2.123 314 Q HA -0.098 4.244 4.340 0.004 0.000 0.199 314 Q C 2.066 178.057 176.000 -0.015 0.000 0.966 314 Q CA 0.777 56.569 55.803 -0.019 0.000 0.845 314 Q CB 0.002 28.727 28.738 -0.023 0.000 0.907 314 Q HN 0.155 nan 8.270 nan 0.000 0.439 315 M N -0.177 119.409 119.600 -0.024 0.000 2.086 315 M HA -0.132 4.351 4.480 0.004 0.000 0.261 315 M C 1.882 178.176 176.300 -0.011 0.000 1.067 315 M CA 1.432 56.719 55.300 -0.021 0.000 1.116 315 M CB -0.293 32.291 32.600 -0.027 0.000 1.348 315 M HN 0.002 nan 8.290 nan 0.000 0.407 316 V N -0.622 119.292 119.914 0.001 0.000 2.295 316 V HA -0.259 3.863 4.120 0.004 0.000 0.246 316 V C 2.526 178.630 176.094 0.016 0.000 1.049 316 V CA 2.199 64.506 62.300 0.012 0.000 1.024 316 V CB -0.803 31.041 31.823 0.035 0.000 0.648 316 V HN 0.661 nan 8.190 nan 0.000 0.447 317 S N -0.906 114.805 115.700 0.018 0.000 2.382 317 S HA -0.150 4.322 4.470 0.004 0.000 0.228 317 S C 2.124 176.736 174.600 0.020 0.000 1.027 317 S CA 1.383 59.597 58.200 0.022 0.000 0.991 317 S CB -0.294 62.918 63.200 0.021 0.000 0.823 317 S HN 0.645 nan 8.310 nan 0.000 0.469 318 A N 1.310 124.135 122.820 0.008 0.000 1.902 318 A HA 0.004 4.326 4.320 0.004 0.000 0.217 318 A C 2.108 179.697 177.584 0.009 0.000 1.181 318 A CA 1.251 53.290 52.037 0.003 0.000 0.623 318 A CB -0.717 18.275 19.000 -0.013 0.000 0.818 318 A HN 0.543 nan 8.150 nan 0.000 0.443 319 L N -0.658 120.569 121.223 0.007 0.000 2.083 319 L HA -0.161 4.182 4.340 0.004 0.000 0.209 319 L C 2.529 179.446 176.870 0.078 0.000 1.083 319 L CA 0.956 55.816 54.840 0.032 0.000 0.752 319 L CB -0.541 41.523 42.059 0.008 0.000 0.899 319 L HN 0.382 nan 8.230 nan 0.000 0.433 320 L N -0.591 120.665 121.223 0.054 0.000 2.093 320 L HA -0.206 4.137 4.340 0.004 0.000 0.208 320 L C 1.996 178.916 176.870 0.082 0.000 1.085 320 L CA 0.985 55.864 54.840 0.066 0.000 0.755 320 L CB -0.521 41.569 42.059 0.052 0.000 0.904 320 L HN 0.255 nan 8.230 nan 0.000 0.435 321 D N -0.001 120.441 120.400 0.069 0.000 2.269 321 D HA -0.047 4.595 4.640 0.004 0.000 0.208 321 D C 1.989 178.347 176.300 0.096 0.000 0.963 321 D CA 1.051 55.093 54.000 0.070 0.000 0.864 321 D CB 0.266 41.095 40.800 0.049 0.000 0.936 321 D HN 0.261 nan 8.370 nan 0.000 0.505 322 A N 0.332 123.225 122.820 0.122 0.000 2.218 322 A HA -0.014 4.308 4.320 0.004 0.000 0.209 322 A C 0.927 178.707 177.584 0.326 0.000 1.168 322 A CA 0.043 52.189 52.037 0.182 0.000 0.804 322 A CB 0.069 19.133 19.000 0.106 0.000 0.834 322 A HN -0.092 nan 8.150 nan 0.000 0.482 323 E N 1.920 122.265 120.200 0.241 0.000 2.529 323 E HA 0.071 4.423 4.350 0.004 0.000 0.259 323 E C -2.022 174.663 176.600 0.141 0.000 0.966 323 E CA -1.087 55.420 56.400 0.179 0.000 0.937 323 E CB 0.369 30.146 29.700 0.128 0.000 0.923 323 E HN 0.401 nan 8.360 nan 0.000 0.468 324 P HA 0.240 nan 4.420 nan 0.000 0.274 324 P C -2.398 174.904 177.300 0.003 0.000 1.256 324 P CA -1.087 62.048 63.100 0.060 0.000 0.795 324 P CB -0.175 31.526 31.700 0.001 0.000 1.038 325 P HA 0.359 nan 4.420 nan 0.000 0.278 325 P C -0.375 176.863 177.300 -0.102 0.000 1.258 325 P CA -0.421 62.632 63.100 -0.078 0.000 0.811 325 P CB 0.553 32.181 31.700 -0.121 0.000 1.063 326 I N 1.143 121.684 120.570 -0.048 0.000 2.379 326 I HA 0.130 4.302 4.170 0.004 0.000 0.290 326 I C 0.699 176.785 176.117 -0.052 0.000 1.063 326 I CA -0.042 61.221 61.300 -0.061 0.000 1.351 326 I CB -0.130 37.832 38.000 -0.063 0.000 1.410 326 I HN 0.059 nan 8.210 nan 0.000 0.505 327 L N 6.071 127.257 121.223 -0.062 0.000 2.416 327 L HA 0.444 4.787 4.340 0.004 0.000 0.262 327 L C -0.631 176.231 176.870 -0.014 0.000 1.093 327 L CA -0.874 53.980 54.840 0.024 0.000 0.801 327 L CB 0.690 42.766 42.059 0.029 0.000 1.191 327 L HN 0.357 nan 8.230 nan 0.000 0.459 328 Y N -0.157 120.161 120.300 0.031 0.000 2.387 328 Y HA 0.201 4.753 4.550 0.004 0.000 0.330 328 Y C 0.725 176.677 175.900 0.087 0.000 1.133 328 Y CA 0.055 58.184 58.100 0.049 0.000 1.152 328 Y CB 1.921 40.392 38.460 0.019 0.000 1.215 328 Y HN 0.490 nan 8.280 nan 0.000 0.466 329 S N 1.322 117.171 115.700 0.249 0.000 2.576 329 S HA 0.128 4.600 4.470 0.004 0.000 0.276 329 S C -0.415 174.351 174.600 0.277 0.000 1.339 329 S CA -0.520 57.854 58.200 0.291 0.000 1.039 329 S CB 0.210 63.657 63.200 0.411 0.000 0.902 329 S HN 0.679 nan 8.310 nan 0.000 0.516 330 E N 3.153 123.504 120.200 0.252 0.000 2.121 330 E HA 0.374 4.726 4.350 0.004 0.000 0.255 330 E C -1.510 175.240 176.600 0.249 0.000 0.906 330 E CA -0.432 56.066 56.400 0.163 0.000 0.745 330 E CB 0.736 30.506 29.700 0.116 0.000 1.155 330 E HN 0.639 nan 8.360 nan 0.000 0.424 331 Y N -0.421 119.926 120.300 0.079 0.000 2.521 331 Y HA 0.298 4.850 4.550 0.004 0.000 0.332 331 Y C -0.852 175.093 175.900 0.074 0.000 1.121 331 Y CA -1.507 56.637 58.100 0.073 0.000 1.037 331 Y CB 0.895 39.412 38.460 0.096 0.000 1.330 331 Y HN 0.065 nan 8.280 nan 0.000 0.452 332 D N 5.692 126.123 120.400 0.052 0.000 2.382 332 D HA 0.108 4.750 4.640 0.004 0.000 0.259 332 D C -1.592 174.709 176.300 0.001 0.000 1.224 332 D CA -1.517 52.471 54.000 -0.019 0.000 0.894 332 D CB 1.480 42.305 40.800 0.041 0.000 1.127 332 D HN 0.535 nan 8.370 nan 0.000 0.487 333 P HA -0.028 nan 4.420 nan 0.000 0.245 333 P C 0.792 178.119 177.300 0.045 0.000 1.212 333 P CA 0.489 63.561 63.100 -0.046 0.000 0.774 333 P CB 0.073 31.689 31.700 -0.139 0.000 0.999 334 T N -4.788 109.790 114.554 0.040 0.000 3.069 334 T HA 0.290 4.642 4.350 0.004 0.000 0.252 334 T C 1.025 175.768 174.700 0.071 0.000 1.053 334 T CA -0.203 61.925 62.100 0.045 0.000 0.964 334 T CB -0.451 68.430 68.868 0.022 0.000 1.005 334 T HN 0.056 nan 8.240 nan 0.000 0.532 335 R N 2.125 122.692 120.500 0.110 0.000 2.598 335 R HA 0.788 5.130 4.340 0.004 0.000 0.279 335 R C -2.353 174.042 176.300 0.159 0.000 0.984 335 R CA -2.029 54.143 56.100 0.119 0.000 0.999 335 R CB -1.149 29.223 30.300 0.119 0.000 1.114 335 R HN 0.336 nan 8.270 nan 0.000 0.493 336 P HA 0.104 nan 4.420 nan 0.000 0.278 336 P C -0.144 177.298 177.300 0.236 0.000 1.268 336 P CA -0.042 63.149 63.100 0.151 0.000 0.813 336 P CB 0.275 32.033 31.700 0.096 0.000 1.180 337 F N -0.817 119.139 119.950 0.011 0.000 2.740 337 F HA 0.015 4.545 4.527 0.004 0.000 0.304 337 F C 2.257 178.036 175.800 -0.036 0.000 1.098 337 F CA 0.622 58.607 58.000 -0.025 0.000 1.258 337 F CB -0.512 38.468 39.000 -0.034 0.000 1.061 337 F HN 0.159 nan 8.300 nan 0.000 0.598 338 S N -0.827 114.882 115.700 0.016 0.000 2.469 338 S HA -0.180 4.293 4.470 0.004 0.000 0.238 338 S C 1.733 176.262 174.600 -0.118 0.000 0.998 338 S CA 1.265 59.426 58.200 -0.064 0.000 0.957 338 S CB -0.461 62.736 63.200 -0.004 0.000 0.764 338 S HN 0.537 nan 8.310 nan 0.000 0.514 339 E N 1.066 121.205 120.200 -0.102 0.000 2.318 339 E HA 0.289 4.641 4.350 0.004 0.000 0.193 339 E C 0.648 177.168 176.600 -0.134 0.000 0.998 339 E CA 0.143 56.492 56.400 -0.085 0.000 0.859 339 E CB 0.152 29.835 29.700 -0.029 0.000 0.812 339 E HN 0.641 nan 8.360 nan 0.000 0.492 340 A N 0.892 123.563 122.820 -0.248 0.000 2.354 340 A HA 0.241 4.563 4.320 0.004 0.000 0.269 340 A C -0.015 177.392 177.584 -0.295 0.000 1.109 340 A CA -0.195 51.674 52.037 -0.281 0.000 0.800 340 A CB 1.137 19.873 19.000 -0.439 0.000 1.045 340 A HN 0.079 nan 8.150 nan 0.000 0.489 341 S N 2.582 118.164 115.700 -0.195 0.000 2.474 341 S HA 0.214 4.686 4.470 0.004 0.000 0.276 341 S C 1.051 175.530 174.600 -0.202 0.000 1.227 341 S CA -0.305 57.791 58.200 -0.173 0.000 1.050 341 S CB -0.044 63.092 63.200 -0.107 0.000 0.939 341 S HN 0.712 nan 8.310 nan 0.000 0.490 342 M N 5.206 124.670 119.600 -0.227 0.000 2.229 342 M HA -0.043 4.440 4.480 0.004 0.000 0.264 342 M C 1.787 178.000 176.300 -0.146 0.000 1.063 342 M CA 1.556 56.729 55.300 -0.212 0.000 1.114 342 M CB -0.152 32.334 32.600 -0.190 0.000 1.387 342 M HN 0.834 nan 8.290 nan 0.000 0.420 343 M N -0.019 119.515 119.600 -0.109 0.000 2.254 343 M HA 0.067 4.549 4.480 0.004 0.000 0.265 343 M C 1.807 178.076 176.300 -0.051 0.000 1.066 343 M CA 1.776 57.035 55.300 -0.067 0.000 1.123 343 M CB -0.837 31.733 32.600 -0.049 0.000 1.388 343 M HN 0.276 nan 8.290 nan 0.000 0.425 344 G N 0.211 108.975 108.800 -0.060 0.000 2.421 344 G HA2 -0.167 3.796 3.960 0.004 0.000 0.216 344 G HA3 -0.167 3.796 3.960 0.004 0.000 0.216 344 G C 1.524 176.408 174.900 -0.027 0.000 1.171 344 G CA 0.948 46.025 45.100 -0.039 0.000 0.775 344 G HN 0.472 nan 8.290 nan 0.000 0.543 345 L N -0.122 121.067 121.223 -0.057 0.000 2.012 345 L HA -0.053 4.289 4.340 0.004 0.000 0.210 345 L C 2.943 179.797 176.870 -0.028 0.000 1.073 345 L CA 0.856 55.675 54.840 -0.035 0.000 0.748 345 L CB -0.283 41.715 42.059 -0.102 0.000 0.891 345 L HN 0.215 nan 8.230 nan 0.000 0.431 346 L N -1.486 119.691 121.223 -0.078 0.000 2.109 346 L HA -0.140 4.202 4.340 0.004 0.000 0.207 346 L C 2.534 179.421 176.870 0.029 0.000 1.086 346 L CA 1.143 55.940 54.840 -0.073 0.000 0.760 346 L CB -0.772 41.188 42.059 -0.166 0.000 0.910 346 L HN 0.222 nan 8.230 nan 0.000 0.437 347 T N -0.606 113.966 114.554 0.030 0.000 2.788 347 T HA -0.154 4.199 4.350 0.004 0.000 0.268 347 T C 1.773 176.510 174.700 0.061 0.000 1.044 347 T CA 1.177 63.312 62.100 0.058 0.000 1.139 347 T CB -0.235 68.655 68.868 0.037 0.000 0.867 347 T HN 0.312 nan 8.240 nan 0.000 0.454 348 N N 0.820 119.550 118.700 0.051 0.000 2.084 348 N HA -0.065 4.677 4.740 0.004 0.000 0.190 348 N C 1.894 177.455 175.510 0.084 0.000 1.030 348 N CA 0.942 54.028 53.050 0.061 0.000 0.849 348 N CB -0.248 38.277 38.487 0.064 0.000 1.012 348 N HN 0.188 nan 8.380 nan 0.000 0.423 349 L N 1.618 122.899 121.223 0.096 0.000 1.989 349 L HA -0.113 4.229 4.340 0.004 0.000 0.211 349 L C 2.276 179.225 176.870 0.132 0.000 1.071 349 L CA 1.855 56.766 54.840 0.119 0.000 0.749 349 L CB -0.987 41.150 42.059 0.130 0.000 0.890 349 L HN 0.082 nan 8.230 nan 0.000 0.431 350 A N -0.947 121.960 122.820 0.145 0.000 1.933 350 A HA -0.216 4.106 4.320 0.004 0.000 0.218 350 A C 1.967 179.633 177.584 0.136 0.000 1.175 350 A CA 1.874 54.018 52.037 0.178 0.000 0.628 350 A CB -0.851 18.289 19.000 0.233 0.000 0.814 350 A HN 0.574 nan 8.150 nan 0.000 0.444 351 D N -0.649 119.805 120.400 0.091 0.000 2.178 351 D HA -0.087 4.555 4.640 0.004 0.000 0.202 351 D C 2.128 178.469 176.300 0.069 0.000 0.974 351 D CA 0.875 54.901 54.000 0.044 0.000 0.841 351 D CB -0.300 40.512 40.800 0.020 0.000 0.953 351 D HN 0.439 nan 8.370 nan 0.000 0.478 352 R N 0.523 121.085 120.500 0.103 0.000 2.115 352 R HA -0.008 4.335 4.340 0.004 0.000 0.226 352 R C 2.064 178.492 176.300 0.214 0.000 1.100 352 R CA 0.632 56.818 56.100 0.143 0.000 0.980 352 R CB 0.049 30.438 30.300 0.149 0.000 0.875 352 R HN 0.286 nan 8.270 nan 0.000 0.445 353 E N 0.600 120.907 120.200 0.178 0.000 2.110 353 E HA -0.203 4.150 4.350 0.004 0.000 0.193 353 E C 1.911 178.621 176.600 0.183 0.000 0.988 353 E CA 0.813 57.321 56.400 0.180 0.000 0.804 353 E CB -0.048 29.733 29.700 0.134 0.000 0.745 353 E HN 0.096 nan 8.360 nan 0.000 0.458 354 L N 0.793 122.099 121.223 0.138 0.000 2.042 354 L HA -0.181 4.161 4.340 0.004 0.000 0.210 354 L C 2.216 179.134 176.870 0.081 0.000 1.076 354 L CA 1.327 56.227 54.840 0.099 0.000 0.749 354 L CB -0.320 41.743 42.059 0.007 0.000 0.893 354 L HN -0.071 nan 8.230 nan 0.000 0.432 355 V N -0.394 119.555 119.914 0.059 0.000 2.287 355 V HA -0.350 3.773 4.120 0.004 0.000 0.248 355 V C 2.525 178.615 176.094 -0.006 0.000 1.053 355 V CA 2.151 64.445 62.300 -0.009 0.000 1.027 355 V CB -1.034 30.745 31.823 -0.073 0.000 0.646 355 V HN 0.576 nan 8.190 nan 0.000 0.447 356 H N -1.176 117.936 119.070 0.070 0.000 2.457 356 H HA -0.055 4.503 4.556 0.004 0.000 0.294 356 H C 2.234 177.637 175.328 0.125 0.000 1.064 356 H CA 1.702 57.803 56.048 0.089 0.000 1.330 356 H CB -0.035 29.773 29.762 0.077 0.000 1.395 356 H HN 0.396 nan 8.280 nan 0.000 0.541 357 M N 0.601 120.335 119.600 0.225 0.000 2.159 357 M HA -0.149 4.333 4.480 0.004 0.000 0.263 357 M C 1.859 178.330 176.300 0.285 0.000 1.063 357 M CA 1.323 56.765 55.300 0.237 0.000 1.110 357 M CB 0.045 32.752 32.600 0.178 0.000 1.374 357 M HN 0.102 nan 8.290 nan 0.000 0.411 358 I N 1.085 121.753 120.570 0.162 0.000 2.286 358 I HA -0.303 3.869 4.170 0.004 0.000 0.248 358 I C 1.807 177.976 176.117 0.087 0.000 1.115 358 I CA 1.324 62.685 61.300 0.101 0.000 1.392 358 I CB -1.582 36.450 38.000 0.054 0.000 1.065 358 I HN 0.427 nan 8.210 nan 0.000 0.418 359 N N 0.199 118.966 118.700 0.111 0.000 2.142 359 N HA -0.235 4.508 4.740 0.004 0.000 0.186 359 N C 1.643 177.226 175.510 0.122 0.000 1.023 359 N CA 1.249 54.359 53.050 0.099 0.000 0.852 359 N CB -0.733 37.815 38.487 0.101 0.000 0.998 359 N HN 0.520 nan 8.380 nan 0.000 0.424 360 W N 2.307 123.604 121.300 -0.005 0.000 2.335 360 W HA -0.089 4.576 4.660 0.008 0.000 0.311 360 W C 2.373 178.827 176.519 -0.108 0.000 1.213 360 W CA 2.352 59.676 57.345 -0.035 0.000 1.274 360 W CB -0.535 28.909 29.460 -0.027 0.000 1.148 360 W HN 0.082 nan 8.180 nan 0.000 0.498 361 A N 0.942 123.548 122.820 -0.358 0.000 1.908 361 A HA -0.247 4.076 4.320 0.004 0.000 0.218 361 A C 1.942 179.117 177.584 -0.681 0.000 1.181 361 A CA 2.136 53.588 52.037 -0.974 0.000 0.627 361 A CB -0.838 17.653 19.000 -0.849 0.000 0.818 361 A HN 0.452 nan 8.150 nan 0.000 0.445 362 K N -0.769 119.503 120.400 -0.214 0.000 2.442 362 K HA -0.055 4.268 4.320 0.004 0.000 0.198 362 K C 1.653 178.214 176.600 -0.065 0.000 1.044 362 K CA 0.945 57.245 56.287 0.023 0.000 0.948 362 K CB -0.077 32.462 32.500 0.064 0.000 0.762 362 K HN 0.387 nan 8.250 nan 0.000 0.472 363 R N 0.571 120.949 120.500 -0.203 0.000 2.334 363 R HA 0.117 4.460 4.340 0.004 0.000 0.216 363 R C -0.069 176.084 176.300 -0.244 0.000 0.905 363 R CA -0.130 55.872 56.100 -0.163 0.000 1.064 363 R CB 0.612 30.848 30.300 -0.107 0.000 1.046 363 R HN -0.096 nan 8.270 nan 0.000 0.508 364 V N 3.922 123.585 119.914 -0.419 0.000 2.521 364 V HA 0.075 4.198 4.120 0.004 0.000 0.286 364 V C -2.056 173.953 176.094 -0.142 0.000 1.034 364 V CA -1.456 60.615 62.300 -0.381 0.000 1.045 364 V CB 0.950 32.398 31.823 -0.625 0.000 0.974 364 V HN 0.013 nan 8.190 nan 0.000 0.480 365 P HA 0.171 nan 4.420 nan 0.000 0.261 365 P C 0.961 178.276 177.300 0.025 0.000 1.183 365 P CA 1.478 64.565 63.100 -0.021 0.000 0.761 365 P CB 0.454 32.137 31.700 -0.028 0.000 0.785 366 G N 2.570 111.425 108.800 0.093 0.000 2.268 366 G HA2 -0.383 3.579 3.960 0.004 0.000 0.240 366 G HA3 -0.383 3.579 3.960 0.004 0.000 0.240 366 G C 0.883 175.935 174.900 0.253 0.000 1.010 366 G CA 0.198 45.431 45.100 0.221 0.000 0.618 366 G HN 0.484 nan 8.290 nan 0.000 0.516 367 F N 2.226 122.178 119.950 0.003 0.000 2.102 367 F HA 0.011 4.539 4.527 0.001 0.000 0.298 367 F C 2.696 178.488 175.800 -0.013 0.000 1.105 367 F CA 2.943 60.930 58.000 -0.022 0.000 1.239 367 F CB -0.255 38.672 39.000 -0.121 0.000 0.991 367 F HN 0.500 nan 8.300 nan 0.000 0.474 368 V N -2.584 117.364 119.914 0.057 0.000 3.510 368 V HA -0.054 4.069 4.120 0.004 0.000 0.270 368 V C 1.087 177.117 176.094 -0.107 0.000 1.201 368 V CA 1.501 63.767 62.300 -0.057 0.000 1.166 368 V CB -0.889 30.948 31.823 0.022 0.000 0.825 368 V HN 0.225 nan 8.190 nan 0.000 0.484 369 D N 0.652 120.992 120.400 -0.099 0.000 2.355 369 D HA 0.220 4.862 4.640 0.004 0.000 0.218 369 D C 0.873 177.032 176.300 -0.235 0.000 1.004 369 D CA 0.275 54.174 54.000 -0.168 0.000 0.880 369 D CB 0.351 41.018 40.800 -0.221 0.000 0.911 369 D HN 0.448 nan 8.370 nan 0.000 0.528 370 L N 1.138 122.218 121.223 -0.239 0.000 2.453 370 L HA 0.109 4.451 4.340 0.004 0.000 0.261 370 L C 1.279 178.018 176.870 -0.218 0.000 1.179 370 L CA -0.412 54.279 54.840 -0.248 0.000 0.813 370 L CB 0.689 42.548 42.059 -0.333 0.000 1.110 370 L HN -0.029 nan 8.230 nan 0.000 0.466 371 T N -1.169 113.287 114.554 -0.164 0.000 2.856 371 T HA 0.052 4.404 4.350 0.004 0.000 0.306 371 T C 1.038 175.681 174.700 -0.095 0.000 1.062 371 T CA -0.678 61.362 62.100 -0.100 0.000 1.083 371 T CB 0.869 69.713 68.868 -0.040 0.000 0.984 371 T HN 0.413 nan 8.240 nan 0.000 0.542 372 L N 1.120 122.315 121.223 -0.047 0.000 2.013 372 L HA -0.072 4.271 4.340 0.004 0.000 0.212 372 L C 2.581 179.456 176.870 0.008 0.000 1.073 372 L CA 2.356 57.176 54.840 -0.033 0.000 0.753 372 L CB -1.519 40.539 42.059 -0.001 0.000 0.890 372 L HN 1.050 nan 8.230 nan 0.000 0.432 373 H N -0.946 118.125 119.070 0.001 0.000 2.319 373 H HA -0.190 4.369 4.556 0.003 0.000 0.297 373 H C 1.779 177.174 175.328 0.112 0.000 1.097 373 H CA 2.352 58.454 56.048 0.091 0.000 1.285 373 H CB -0.125 29.705 29.762 0.113 0.000 1.368 373 H HN 0.377 nan 8.280 nan 0.000 0.495 374 D N -0.110 120.271 120.400 -0.031 0.000 2.178 374 D HA -0.110 4.532 4.640 0.004 0.000 0.202 374 D C 2.205 178.522 176.300 0.029 0.000 0.974 374 D CA 0.928 54.921 54.000 -0.012 0.000 0.841 374 D CB -0.207 40.523 40.800 -0.115 0.000 0.953 374 D HN 0.600 nan 8.370 nan 0.000 0.478 375 Q N 0.021 119.737 119.800 -0.139 0.000 2.079 375 Q HA -0.082 4.261 4.340 0.004 0.000 0.200 375 Q C 2.301 178.362 176.000 0.101 0.000 0.974 375 Q CA 0.810 56.511 55.803 -0.170 0.000 0.840 375 Q CB 0.133 28.647 28.738 -0.373 0.000 0.898 375 Q HN 0.159 nan 8.270 nan 0.000 0.430 376 V N 0.117 120.000 119.914 -0.051 0.000 2.295 376 V HA -0.294 3.828 4.120 0.004 0.000 0.246 376 V C 2.103 178.157 176.094 -0.067 0.000 1.049 376 V CA 2.313 64.508 62.300 -0.176 0.000 1.024 376 V CB -0.731 30.736 31.823 -0.593 0.000 0.648 376 V HN 0.438 nan 8.190 nan 0.000 0.447 377 H N 0.129 119.154 119.070 -0.074 0.000 2.321 377 H HA -0.131 4.427 4.556 0.004 0.000 0.300 377 H C 2.070 177.456 175.328 0.096 0.000 1.087 377 H CA 2.011 58.094 56.048 0.057 0.000 1.319 377 H CB -0.237 29.586 29.762 0.103 0.000 1.379 377 H HN 0.304 nan 8.280 nan 0.000 0.501 378 L N -0.269 121.054 121.223 0.168 0.000 2.046 378 L HA -0.177 4.166 4.340 0.004 0.000 0.208 378 L C 2.593 179.519 176.870 0.094 0.000 1.077 378 L CA 1.117 56.032 54.840 0.125 0.000 0.747 378 L CB -0.432 41.833 42.059 0.343 0.000 0.896 378 L HN 0.344 nan 8.230 nan 0.000 0.432 379 L N -0.308 121.015 121.223 0.167 0.000 2.093 379 L HA -0.221 4.122 4.340 0.004 0.000 0.208 379 L C 2.630 179.618 176.870 0.196 0.000 1.085 379 L CA 1.257 56.199 54.840 0.171 0.000 0.755 379 L CB -0.355 41.803 42.059 0.166 0.000 0.904 379 L HN 0.343 nan 8.230 nan 0.000 0.435 380 E N -0.526 119.742 120.200 0.113 0.000 2.110 380 E HA -0.238 4.115 4.350 0.004 0.000 0.193 380 E C 2.246 178.969 176.600 0.206 0.000 0.988 380 E CA 1.575 58.084 56.400 0.182 0.000 0.804 380 E CB -0.002 29.760 29.700 0.104 0.000 0.745 380 E HN 0.531 nan 8.360 nan 0.000 0.458 381 C N -0.101 119.184 119.300 -0.025 0.000 2.467 381 C HA 0.188 4.651 4.460 0.004 0.000 0.279 381 C C 2.441 177.393 174.990 -0.064 0.000 1.347 381 C CA 0.820 59.781 59.018 -0.094 0.000 1.748 381 C CB -0.359 27.225 27.740 -0.259 0.000 1.977 381 C HN 0.590 nan 8.230 nan 0.000 0.501 382 A N 0.057 122.879 122.820 0.005 0.000 2.382 382 A HA 0.127 4.450 4.320 0.004 0.000 0.228 382 A C 1.805 179.367 177.584 -0.038 0.000 1.217 382 A CA -0.051 51.965 52.037 -0.035 0.000 0.923 382 A CB -0.560 18.452 19.000 0.021 0.000 0.979 382 A HN 0.809 nan 8.150 nan 0.000 0.515 383 W N -0.472 120.830 121.300 0.003 0.000 2.342 383 W HA -0.182 4.480 4.660 0.003 0.000 0.297 383 W C 1.095 177.622 176.519 0.013 0.000 1.213 383 W CA 1.293 58.648 57.345 0.017 0.000 1.251 383 W CB -0.967 28.510 29.460 0.027 0.000 1.136 383 W HN 0.296 nan 8.180 nan 0.000 0.526 384 L N 1.743 122.276 121.223 -1.150 0.000 2.131 384 L HA -0.014 4.328 4.340 0.004 0.000 0.206 384 L C 2.556 179.180 176.870 -0.409 0.000 1.087 384 L CA 1.910 56.150 54.840 -1.001 0.000 0.767 384 L CB -0.863 40.403 42.059 -1.322 0.000 0.917 384 L HN -0.062 nan 8.230 nan 0.000 0.441 385 E N -0.277 119.735 120.200 -0.314 0.000 2.085 385 E HA -0.249 4.104 4.350 0.004 0.000 0.194 385 E C 2.238 178.782 176.600 -0.092 0.000 0.994 385 E CA 1.793 58.099 56.400 -0.157 0.000 0.801 385 E CB -0.223 29.408 29.700 -0.116 0.000 0.743 385 E HN 0.544 nan 8.360 nan 0.000 0.453 386 I N 1.008 121.526 120.570 -0.086 0.000 2.179 386 I HA -0.286 3.886 4.170 0.004 0.000 0.242 386 I C 2.396 178.477 176.117 -0.060 0.000 1.088 386 I CA 0.956 62.208 61.300 -0.082 0.000 1.357 386 I CB -0.236 37.723 38.000 -0.068 0.000 1.051 386 I HN 0.123 nan 8.210 nan 0.000 0.409 387 L N -0.249 120.968 121.223 -0.011 0.000 2.042 387 L HA -0.272 4.071 4.340 0.004 0.000 0.210 387 L C 2.681 179.559 176.870 0.014 0.000 1.076 387 L CA 1.632 56.492 54.840 0.033 0.000 0.749 387 L CB -0.460 41.662 42.059 0.105 0.000 0.893 387 L HN 0.310 nan 8.230 nan 0.000 0.432 388 M N -0.804 118.784 119.600 -0.019 0.000 2.132 388 M HA -0.239 4.244 4.480 0.004 0.000 0.263 388 M C 2.361 178.680 176.300 0.032 0.000 1.065 388 M CA 1.767 57.056 55.300 -0.019 0.000 1.122 388 M CB -0.252 32.319 32.600 -0.048 0.000 1.365 388 M HN 0.226 nan 8.290 nan 0.000 0.411 389 I N 0.035 120.656 120.570 0.085 0.000 2.493 389 I HA -0.148 4.024 4.170 0.004 0.000 0.254 389 I C 2.132 178.461 176.117 0.354 0.000 1.160 389 I CA 1.181 62.630 61.300 0.248 0.000 1.445 389 I CB -0.264 37.889 38.000 0.255 0.000 1.086 389 I HN 0.273 nan 8.210 nan 0.000 0.433 390 G N 0.892 109.833 108.800 0.234 0.000 2.408 390 G HA2 -0.266 3.697 3.960 0.004 0.000 0.217 390 G HA3 -0.266 3.697 3.960 0.004 0.000 0.217 390 G C 1.530 176.499 174.900 0.115 0.000 1.150 390 G CA 0.710 45.962 45.100 0.252 0.000 0.776 390 G HN 0.390 nan 8.290 nan 0.000 0.542 391 L N 1.607 122.839 121.223 0.015 0.000 2.056 391 L HA -0.029 4.314 4.340 0.004 0.000 0.207 391 L C 2.982 179.768 176.870 -0.140 0.000 1.078 391 L CA 2.180 56.938 54.840 -0.137 0.000 0.749 391 L CB -0.558 41.352 42.059 -0.249 0.000 0.901 391 L HN 0.186 nan 8.230 nan 0.000 0.433 392 V N -2.604 117.291 119.914 -0.031 0.000 2.427 392 V HA -0.259 3.863 4.120 0.004 0.000 0.248 392 V C 2.283 178.441 176.094 0.106 0.000 1.051 392 V CA 1.778 64.072 62.300 -0.011 0.000 1.048 392 V CB -1.722 30.092 31.823 -0.016 0.000 0.666 392 V HN 0.742 nan 8.190 nan 0.000 0.456 393 W N 3.380 124.662 121.300 -0.030 0.000 2.335 393 W HA -0.214 4.450 4.660 0.005 0.000 0.311 393 W C 2.671 179.040 176.519 -0.249 0.000 1.213 393 W CA 2.607 59.804 57.345 -0.246 0.000 1.274 393 W CB -0.089 28.851 29.460 -0.867 0.000 1.148 393 W HN 0.414 nan 8.180 nan 0.000 0.498 394 R N 0.135 120.443 120.500 -0.320 0.000 2.299 394 R HA 0.084 4.426 4.340 0.004 0.000 0.197 394 R C 1.542 177.688 176.300 -0.257 0.000 0.971 394 R CA 1.245 57.103 56.100 -0.404 0.000 1.030 394 R CB -0.589 29.573 30.300 -0.231 0.000 0.932 394 R HN -0.097 nan 8.270 nan 0.000 0.477 395 S N 0.988 116.560 115.700 -0.214 0.000 2.548 395 S HA 0.036 4.509 4.470 0.004 0.000 0.215 395 S C 1.515 176.054 174.600 -0.101 0.000 0.976 395 S CA 0.078 58.200 58.200 -0.131 0.000 0.908 395 S CB 0.077 63.149 63.200 -0.213 0.000 0.781 395 S HN 0.280 nan 8.310 nan 0.000 0.519 396 M N 2.299 121.780 119.600 -0.198 0.000 2.113 396 M HA -0.235 4.248 4.480 0.004 0.000 0.255 396 M C 1.231 177.395 176.300 -0.227 0.000 1.073 396 M CA 1.780 56.957 55.300 -0.204 0.000 1.091 396 M CB -0.261 32.136 32.600 -0.337 0.000 1.309 396 M HN 0.176 nan 8.290 nan 0.000 0.407 397 E N -1.036 118.960 120.200 -0.340 0.000 2.463 397 E HA -0.036 4.317 4.350 0.004 0.000 0.191 397 E C -0.446 175.764 176.600 -0.649 0.000 1.083 397 E CA 0.025 56.147 56.400 -0.463 0.000 0.872 397 E CB -0.156 29.220 29.700 -0.541 0.000 0.966 397 E HN 0.608 nan 8.360 nan 0.000 0.491 398 H N 0.455 119.429 119.070 -0.160 0.000 2.348 398 H HA 0.220 4.778 4.556 0.004 0.000 0.232 398 H C -2.506 172.752 175.328 -0.116 0.000 1.419 398 H CA -2.304 53.666 56.048 -0.131 0.000 1.416 398 H CB 0.308 29.985 29.762 -0.142 0.000 1.510 398 H HN 0.013 nan 8.280 nan 0.000 0.507 399 P HA -0.050 nan 4.420 nan 0.000 0.261 399 P C 1.240 178.523 177.300 -0.028 0.000 1.173 399 P CA 1.417 64.489 63.100 -0.046 0.000 0.760 399 P CB 0.542 32.210 31.700 -0.052 0.000 0.783 400 G N 1.898 110.675 108.800 -0.038 0.000 2.179 400 G HA2 -0.274 3.689 3.960 0.004 0.000 0.260 400 G HA3 -0.274 3.689 3.960 0.004 0.000 0.260 400 G C 0.066 174.949 174.900 -0.029 0.000 0.977 400 G CA 0.181 45.265 45.100 -0.026 0.000 0.641 400 G HN 0.560 nan 8.290 nan 0.000 0.533 401 K N -0.575 119.796 120.400 -0.047 0.000 2.385 401 K HA 0.750 5.073 4.320 0.004 0.000 0.248 401 K C -0.410 176.090 176.600 -0.167 0.000 0.955 401 K CA -0.883 55.359 56.287 -0.076 0.000 0.816 401 K CB 1.928 34.401 32.500 -0.045 0.000 1.250 401 K HN 0.081 nan 8.250 nan 0.000 0.434 402 L N 3.165 124.233 121.223 -0.259 0.000 2.280 402 L HA 0.326 4.669 4.340 0.004 0.000 0.287 402 L C -0.757 175.858 176.870 -0.424 0.000 1.023 402 L CA -0.968 53.594 54.840 -0.464 0.000 0.819 402 L CB 1.042 42.618 42.059 -0.805 0.000 1.212 402 L HN 0.304 nan 8.230 nan 0.000 0.420 403 L N 3.878 124.851 121.223 -0.415 0.000 2.387 403 L HA 0.215 4.557 4.340 0.004 0.000 0.267 403 L C 0.499 177.187 176.870 -0.304 0.000 1.197 403 L CA 0.491 55.127 54.840 -0.340 0.000 1.070 403 L CB -0.255 41.573 42.059 -0.385 0.000 1.349 403 L HN 0.409 nan 8.230 nan 0.000 0.422 404 F N 2.293 122.154 119.950 -0.149 0.000 2.146 404 F HA 0.128 4.657 4.527 0.004 0.000 0.298 404 F C 1.416 177.160 175.800 -0.094 0.000 1.096 404 F CA 1.102 59.046 58.000 -0.092 0.000 1.275 404 F CB -0.077 38.899 39.000 -0.041 0.000 1.008 404 F HN 0.551 nan 8.300 nan 0.000 0.480 405 A N -1.774 121.076 122.820 0.050 0.000 2.606 405 A HA 0.514 4.836 4.320 0.004 0.000 0.293 405 A C -2.128 175.333 177.584 -0.205 0.000 1.082 405 A CA -1.081 50.889 52.037 -0.112 0.000 0.685 405 A CB 0.425 19.387 19.000 -0.064 0.000 1.284 405 A HN -0.152 nan 8.150 nan 0.000 0.408 406 P HA -0.123 nan 4.420 nan 0.000 0.221 406 P C 0.632 177.842 177.300 -0.149 0.000 1.145 406 P CA 1.700 64.603 63.100 -0.328 0.000 0.795 406 P CB 0.094 31.499 31.700 -0.492 0.000 0.775 407 N N -0.961 117.693 118.700 -0.077 0.000 2.273 407 N HA 0.115 4.857 4.740 0.004 0.000 0.231 407 N C -0.371 175.252 175.510 0.189 0.000 1.134 407 N CA -0.084 53.041 53.050 0.125 0.000 0.856 407 N CB -0.005 38.638 38.487 0.260 0.000 1.068 407 N HN 0.065 nan 8.380 nan 0.000 0.510 408 L N 0.738 122.015 121.223 0.089 0.000 2.595 408 L HA 0.443 4.785 4.340 0.004 0.000 0.259 408 L C -1.985 174.936 176.870 0.086 0.000 1.033 408 L CA -0.643 54.268 54.840 0.118 0.000 0.901 408 L CB 1.441 43.605 42.059 0.177 0.000 1.151 408 L HN 0.005 nan 8.230 nan 0.000 0.453 409 L N 5.363 126.600 121.223 0.024 0.000 2.318 409 L HA 0.641 4.984 4.340 0.004 0.000 0.277 409 L C -1.397 175.496 176.870 0.038 0.000 1.008 409 L CA -0.262 54.566 54.840 -0.020 0.000 0.846 409 L CB 1.231 43.225 42.059 -0.110 0.000 1.220 409 L HN 0.449 nan 8.230 nan 0.000 0.423 410 L N 3.763 125.058 121.223 0.120 0.000 2.329 410 L HA 0.541 4.883 4.340 0.004 0.000 0.279 410 L C -0.383 176.561 176.870 0.124 0.000 1.014 410 L CA -1.040 53.913 54.840 0.188 0.000 0.814 410 L CB 1.879 44.175 42.059 0.395 0.000 1.257 410 L HN 0.569 nan 8.230 nan 0.000 0.424 411 D N 0.681 121.172 120.400 0.152 0.000 2.432 411 D HA 0.183 4.825 4.640 0.004 0.000 0.258 411 D C 0.992 177.463 176.300 0.286 0.000 1.146 411 D CA -0.821 53.262 54.000 0.139 0.000 1.015 411 D CB 0.726 41.578 40.800 0.087 0.000 1.107 411 D HN 0.553 nan 8.370 nan 0.000 0.529 412 R N 0.028 120.668 120.500 0.233 0.000 2.148 412 R HA -0.069 4.274 4.340 0.004 0.000 0.227 412 R C 0.738 177.130 176.300 0.154 0.000 1.103 412 R CA 0.671 56.948 56.100 0.294 0.000 0.983 412 R CB -0.561 29.842 30.300 0.172 0.000 0.874 412 R HN 0.280 nan 8.270 nan 0.000 0.451 413 N N 1.414 120.177 118.700 0.105 0.000 2.309 413 N HA -0.134 4.609 4.740 0.004 0.000 0.182 413 N C 1.441 176.974 175.510 0.038 0.000 1.018 413 N CA 1.160 54.240 53.050 0.049 0.000 0.876 413 N CB -0.071 38.441 38.487 0.042 0.000 0.972 413 N HN 0.513 nan 8.380 nan 0.000 0.434 414 Q N -0.322 119.539 119.800 0.101 0.000 2.369 414 Q HA 0.033 4.375 4.340 0.004 0.000 0.206 414 Q C 1.870 177.838 176.000 -0.054 0.000 0.963 414 Q CA 0.839 56.701 55.803 0.098 0.000 0.894 414 Q CB 0.000 28.867 28.738 0.214 0.000 0.965 414 Q HN 0.357 nan 8.270 nan 0.000 0.475 415 G N 0.764 109.426 108.800 -0.231 0.000 2.494 415 G HA2 -0.156 3.806 3.960 0.004 0.000 0.216 415 G HA3 -0.156 3.806 3.960 0.004 0.000 0.216 415 G C 1.193 175.833 174.900 -0.435 0.000 1.140 415 G CA 0.034 44.621 45.100 -0.854 0.000 0.801 415 G HN 0.168 nan 8.290 nan 0.000 0.536 416 K N -0.092 120.177 120.400 -0.218 0.000 2.209 416 K HA -0.063 4.260 4.320 0.004 0.000 0.204 416 K C 2.375 178.905 176.600 -0.116 0.000 1.048 416 K CA 0.876 57.081 56.287 -0.136 0.000 0.940 416 K CB -0.323 32.134 32.500 -0.071 0.000 0.729 416 K HN 0.319 nan 8.250 nan 0.000 0.451 417 C N 0.580 119.809 119.300 -0.119 0.000 2.403 417 C HA -0.066 4.397 4.460 0.004 0.000 0.279 417 C C 1.166 176.097 174.990 -0.099 0.000 1.269 417 C CA 0.075 59.035 59.018 -0.096 0.000 1.774 417 C CB -0.525 27.158 27.740 -0.096 0.000 1.993 417 C HN 0.080 nan 8.230 nan 0.000 0.496 418 V N 1.415 121.252 119.914 -0.127 0.000 2.398 418 V HA 0.217 4.339 4.120 0.004 0.000 0.286 418 V C 0.169 176.243 176.094 -0.035 0.000 1.026 418 V CA -0.508 61.747 62.300 -0.075 0.000 0.868 418 V CB 1.352 33.135 31.823 -0.067 0.000 0.982 418 V HN 0.372 nan 8.190 nan 0.000 0.443 419 E N 3.410 123.616 120.200 0.011 0.000 2.465 419 E HA 0.173 4.526 4.350 0.004 0.000 0.260 419 E C 1.309 177.991 176.600 0.135 0.000 0.980 419 E CA 0.955 57.378 56.400 0.038 0.000 0.927 419 E CB 0.407 30.125 29.700 0.032 0.000 0.934 419 E HN 1.084 nan 8.360 nan 0.000 0.459 420 G N 4.233 113.053 108.800 0.034 0.000 2.186 420 G HA2 -0.349 3.613 3.960 0.004 0.000 0.266 420 G HA3 -0.349 3.613 3.960 0.004 0.000 0.266 420 G C 0.629 175.326 174.900 -0.338 0.000 0.982 420 G CA 0.826 45.897 45.100 -0.049 0.000 0.670 420 G HN 0.654 nan 8.290 nan 0.000 0.533 421 M N -0.466 118.979 119.600 -0.259 0.000 2.435 421 M HA 0.326 4.809 4.480 0.004 0.000 0.265 421 M C 2.339 178.432 176.300 -0.346 0.000 1.104 421 M CA 1.447 56.503 55.300 -0.406 0.000 1.140 421 M CB 0.091 32.539 32.600 -0.253 0.000 1.372 421 M HN 0.203 nan 8.290 nan 0.000 0.456 422 V N 1.054 120.801 119.914 -0.278 0.000 2.469 422 V HA -0.268 3.854 4.120 0.004 0.000 0.251 422 V C 1.620 177.682 176.094 -0.054 0.000 1.064 422 V CA 2.258 64.452 62.300 -0.176 0.000 1.066 422 V CB -0.363 31.389 31.823 -0.117 0.000 0.667 422 V HN 0.536 nan 8.190 nan 0.000 0.461 423 E N 0.063 120.211 120.200 -0.087 0.000 2.077 423 E HA -0.177 4.176 4.350 0.004 0.000 0.193 423 E C 2.040 178.631 176.600 -0.016 0.000 0.989 423 E CA 1.671 58.042 56.400 -0.048 0.000 0.800 423 E CB -0.256 29.399 29.700 -0.076 0.000 0.746 423 E HN 0.533 nan 8.360 nan 0.000 0.452 424 I N -0.094 120.454 120.570 -0.037 0.000 2.202 424 I HA -0.206 3.967 4.170 0.004 0.000 0.242 424 I C 2.148 178.370 176.117 0.175 0.000 1.091 424 I CA 1.336 62.656 61.300 0.034 0.000 1.368 424 I CB -1.193 36.818 38.000 0.018 0.000 1.058 424 I HN 0.128 nan 8.210 nan 0.000 0.410 425 F N 1.669 121.606 119.950 -0.022 0.000 2.091 425 F HA -0.308 4.222 4.527 0.004 0.000 0.299 425 F C 2.455 178.242 175.800 -0.021 0.000 1.103 425 F CA 1.272 59.278 58.000 0.010 0.000 1.228 425 F CB -0.180 38.841 39.000 0.036 0.000 0.984 425 F HN 0.161 nan 8.300 nan 0.000 0.477 426 D N 0.001 120.502 120.400 0.169 0.000 2.117 426 D HA -0.190 4.452 4.640 0.004 0.000 0.197 426 D C 2.248 178.557 176.300 0.015 0.000 0.987 426 D CA 1.310 55.349 54.000 0.066 0.000 0.829 426 D CB -0.344 40.483 40.800 0.046 0.000 0.961 426 D HN 0.299 nan 8.370 nan 0.000 0.460 427 M N -0.126 119.486 119.600 0.021 0.000 2.117 427 M HA -0.108 4.374 4.480 0.004 0.000 0.262 427 M C 2.301 178.569 176.300 -0.055 0.000 1.065 427 M CA 1.005 56.302 55.300 -0.005 0.000 1.114 427 M CB -0.220 32.394 32.600 0.023 0.000 1.361 427 M HN -0.004 nan 8.290 nan 0.000 0.408 428 L N 0.002 121.190 121.223 -0.059 0.000 2.046 428 L HA -0.216 4.126 4.340 0.004 0.000 0.208 428 L C 2.360 179.128 176.870 -0.170 0.000 1.077 428 L CA 1.137 55.898 54.840 -0.131 0.000 0.747 428 L CB -0.660 41.300 42.059 -0.165 0.000 0.896 428 L HN 0.298 nan 8.230 nan 0.000 0.432 429 L N -0.429 120.710 121.223 -0.140 0.000 2.042 429 L HA -0.233 4.110 4.340 0.004 0.000 0.210 429 L C 2.832 179.623 176.870 -0.133 0.000 1.076 429 L CA 1.280 56.039 54.840 -0.134 0.000 0.749 429 L CB -0.711 41.298 42.059 -0.083 0.000 0.893 429 L HN 0.265 nan 8.230 nan 0.000 0.432 430 A N -0.604 122.143 122.820 -0.122 0.000 1.930 430 A HA -0.166 4.157 4.320 0.004 0.000 0.217 430 A C 2.348 179.805 177.584 -0.213 0.000 1.175 430 A CA 2.099 54.054 52.037 -0.138 0.000 0.627 430 A CB -0.802 18.129 19.000 -0.115 0.000 0.815 430 A HN 0.416 nan 8.150 nan 0.000 0.443 431 T N -0.668 113.728 114.554 -0.264 0.000 2.777 431 T HA -0.120 4.232 4.350 0.004 0.000 0.266 431 T C 2.207 176.599 174.700 -0.513 0.000 1.040 431 T CA 1.567 63.401 62.100 -0.444 0.000 1.141 431 T CB -0.373 68.208 68.868 -0.478 0.000 0.868 431 T HN 0.444 nan 8.240 nan 0.000 0.444 432 S N 0.774 116.279 115.700 -0.325 0.000 2.383 432 S HA -0.142 4.331 4.470 0.004 0.000 0.229 432 S C 2.352 176.883 174.600 -0.114 0.000 1.030 432 S CA 1.556 59.640 58.200 -0.194 0.000 1.002 432 S CB -0.555 62.553 63.200 -0.153 0.000 0.829 432 S HN 0.508 nan 8.310 nan 0.000 0.467 433 S N 0.590 116.212 115.700 -0.129 0.000 2.383 433 S HA -0.083 4.390 4.470 0.004 0.000 0.227 433 S C 1.965 176.530 174.600 -0.060 0.000 1.026 433 S CA 1.435 59.586 58.200 -0.083 0.000 0.981 433 S CB -0.362 62.788 63.200 -0.085 0.000 0.818 433 S HN 0.553 nan 8.310 nan 0.000 0.472 434 R N 0.439 120.874 120.500 -0.110 0.000 2.075 434 R HA 0.092 4.435 4.340 0.004 0.000 0.232 434 R C 1.999 178.373 176.300 0.124 0.000 1.126 434 R CA 1.904 57.975 56.100 -0.049 0.000 0.963 434 R CB -0.982 29.233 30.300 -0.140 0.000 0.858 434 R HN 0.578 nan 8.270 nan 0.000 0.435 435 F N 0.119 120.061 119.950 -0.013 0.000 2.126 435 F HA -0.220 4.310 4.527 0.005 0.000 0.299 435 F C 2.663 178.466 175.800 0.005 0.000 1.096 435 F CA 1.046 59.062 58.000 0.026 0.000 1.255 435 F CB -0.225 38.813 39.000 0.065 0.000 0.997 435 F HN 0.131 nan 8.300 nan 0.000 0.479 436 R N 0.805 121.400 120.500 0.159 0.000 2.083 436 R HA -0.263 4.079 4.340 0.004 0.000 0.237 436 R C 2.292 178.612 176.300 0.034 0.000 1.137 436 R CA 2.075 58.201 56.100 0.044 0.000 0.951 436 R CB -0.397 29.893 30.300 -0.016 0.000 0.851 436 R HN 0.327 nan 8.270 nan 0.000 0.434 437 M N -0.351 119.270 119.600 0.035 0.000 2.175 437 M HA -0.116 4.367 4.480 0.004 0.000 0.264 437 M C 1.690 178.011 176.300 0.035 0.000 1.063 437 M CA 1.746 57.058 55.300 0.019 0.000 1.119 437 M CB 0.046 32.649 32.600 0.005 0.000 1.377 437 M HN 0.130 nan 8.290 nan 0.000 0.415 438 M N 0.052 119.695 119.600 0.072 0.000 2.562 438 M HA 0.036 4.518 4.480 0.004 0.000 0.257 438 M C 0.467 176.796 176.300 0.049 0.000 1.099 438 M CA 0.362 55.701 55.300 0.065 0.000 1.099 438 M CB -0.332 32.328 32.600 0.100 0.000 1.427 438 M HN 0.533 nan 8.290 nan 0.000 0.489 439 N N 1.469 120.200 118.700 0.052 0.000 2.780 439 N HA -0.150 4.593 4.740 0.004 0.000 0.248 439 N C -0.765 174.776 175.510 0.052 0.000 1.102 439 N CA 0.139 53.210 53.050 0.036 0.000 0.697 439 N CB -1.334 37.164 38.487 0.017 0.000 1.028 439 N HN 0.270 nan 8.380 nan 0.000 0.554 440 L N 0.839 122.104 121.223 0.070 0.000 2.578 440 L HA 0.075 4.418 4.340 0.004 0.000 0.279 440 L C 0.440 177.407 176.870 0.162 0.000 1.227 440 L CA 0.940 55.810 54.840 0.049 0.000 0.900 440 L CB 0.473 42.483 42.059 -0.081 0.000 1.144 440 L HN 0.155 nan 8.230 nan 0.000 0.496 441 Q N 3.596 123.448 119.800 0.086 0.000 2.226 441 Q HA 0.326 4.669 4.340 0.004 0.000 0.256 441 Q C 1.059 177.077 176.000 0.029 0.000 0.962 441 Q CA 0.205 56.081 55.803 0.122 0.000 0.887 441 Q CB 1.358 30.128 28.738 0.054 0.000 1.282 441 Q HN 0.872 nan 8.270 nan 0.000 0.449 442 G N 1.547 110.417 108.800 0.117 0.000 2.469 442 G HA2 -0.315 3.648 3.960 0.004 0.000 0.220 442 G HA3 -0.315 3.648 3.960 0.004 0.000 0.220 442 G C 0.973 175.800 174.900 -0.123 0.000 1.136 442 G CA 1.016 46.062 45.100 -0.091 0.000 0.759 442 G HN 0.542 nan 8.290 nan 0.000 0.562 443 E N 0.514 120.689 120.200 -0.042 0.000 2.106 443 E HA -0.008 4.344 4.350 0.004 0.000 0.192 443 E C 2.473 179.024 176.600 -0.082 0.000 0.984 443 E CA 1.137 57.513 56.400 -0.041 0.000 0.806 443 E CB -0.126 29.571 29.700 -0.005 0.000 0.750 443 E HN 0.631 nan 8.360 nan 0.000 0.458 444 E N -0.317 119.827 120.200 -0.094 0.000 2.072 444 E HA -0.136 4.217 4.350 0.004 0.000 0.190 444 E C 1.782 178.273 176.600 -0.183 0.000 0.982 444 E CA 0.666 56.999 56.400 -0.112 0.000 0.803 444 E CB -0.217 29.428 29.700 -0.092 0.000 0.755 444 E HN 0.227 nan 8.360 nan 0.000 0.453 445 F N 2.129 121.805 119.950 -0.456 0.000 2.091 445 F HA -0.253 4.277 4.527 0.004 0.000 0.299 445 F C 2.206 177.760 175.800 -0.411 0.000 1.103 445 F CA 1.729 59.366 58.000 -0.605 0.000 1.228 445 F CB -0.508 37.748 39.000 -1.239 0.000 0.984 445 F HN -0.078 nan 8.300 nan 0.000 0.477 446 V N -1.742 117.852 119.914 -0.532 0.000 2.626 446 V HA -0.222 3.901 4.120 0.004 0.000 0.252 446 V C 2.380 178.299 176.094 -0.291 0.000 1.067 446 V CA 1.567 63.568 62.300 -0.499 0.000 1.081 446 V CB -1.902 29.808 31.823 -0.188 0.000 0.686 446 V HN 0.544 nan 8.190 nan 0.000 0.468 447 C N 0.306 119.480 119.300 -0.210 0.000 2.432 447 C HA -0.006 4.457 4.460 0.004 0.000 0.277 447 C C 2.769 177.672 174.990 -0.146 0.000 1.249 447 C CA 1.234 60.174 59.018 -0.130 0.000 1.725 447 C CB -1.185 26.505 27.740 -0.085 0.000 2.028 447 C HN 0.598 nan 8.230 nan 0.000 0.477 448 L N 0.689 121.793 121.223 -0.199 0.000 2.012 448 L HA -0.222 4.120 4.340 0.004 0.000 0.210 448 L C 2.652 179.416 176.870 -0.176 0.000 1.073 448 L CA 1.761 56.505 54.840 -0.161 0.000 0.748 448 L CB -0.738 41.223 42.059 -0.163 0.000 0.891 448 L HN 0.407 nan 8.230 nan 0.000 0.431 449 K N -0.276 119.917 120.400 -0.346 0.000 2.097 449 K HA -0.144 4.179 4.320 0.004 0.000 0.206 449 K C 2.171 178.799 176.600 0.047 0.000 1.049 449 K CA 1.559 57.688 56.287 -0.265 0.000 0.933 449 K CB 0.086 32.227 32.500 -0.598 0.000 0.717 449 K HN 0.160 nan 8.250 nan 0.000 0.442 450 S N 0.699 116.434 115.700 0.057 0.000 2.406 450 S HA -0.017 4.456 4.470 0.004 0.000 0.228 450 S C 1.775 176.382 174.600 0.012 0.000 1.020 450 S CA 0.806 59.049 58.200 0.072 0.000 0.965 450 S CB -0.123 63.065 63.200 -0.020 0.000 0.798 450 S HN 0.256 nan 8.310 nan 0.000 0.488 451 I N 1.388 121.951 120.570 -0.012 0.000 2.226 451 I HA -0.180 3.992 4.170 0.004 0.000 0.245 451 I C 2.018 178.132 176.117 -0.004 0.000 1.100 451 I CA 1.172 62.465 61.300 -0.011 0.000 1.374 451 I CB -0.376 37.613 38.000 -0.018 0.000 1.057 451 I HN 0.254 nan 8.210 nan 0.000 0.413 452 I N 0.193 120.763 120.570 0.001 0.000 2.179 452 I HA -0.310 3.863 4.170 0.004 0.000 0.242 452 I C 2.564 178.696 176.117 0.024 0.000 1.088 452 I CA 1.188 62.488 61.300 -0.000 0.000 1.357 452 I CB -0.314 37.682 38.000 -0.006 0.000 1.051 452 I HN 0.238 nan 8.210 nan 0.000 0.409 453 L N 0.912 122.179 121.223 0.075 0.000 1.990 453 L HA -0.236 4.106 4.340 0.004 0.000 0.213 453 L C 2.240 179.157 176.870 0.079 0.000 1.072 453 L CA 2.059 56.948 54.840 0.082 0.000 0.755 453 L CB -0.543 41.533 42.059 0.028 0.000 0.889 453 L HN 0.147 nan 8.230 nan 0.000 0.432 454 L N -0.851 120.408 121.223 0.060 0.000 2.179 454 L HA -0.077 4.266 4.340 0.004 0.000 0.208 454 L C 2.195 179.086 176.870 0.034 0.000 1.096 454 L CA 1.171 56.059 54.840 0.081 0.000 0.779 454 L CB -0.495 41.589 42.059 0.042 0.000 0.922 454 L HN 0.420 nan 8.230 nan 0.000 0.443 455 N N -0.712 117.981 118.700 -0.011 0.000 2.336 455 N HA -0.099 4.643 4.740 0.004 0.000 0.177 455 N C 1.865 177.304 175.510 -0.118 0.000 1.018 455 N CA 1.016 54.024 53.050 -0.070 0.000 0.878 455 N CB 0.190 38.631 38.487 -0.077 0.000 0.997 455 N HN -0.016 nan 8.380 nan 0.000 0.433 456 S N -1.157 114.490 115.700 -0.088 0.000 2.382 456 S HA -0.019 4.453 4.470 0.004 0.000 0.228 456 S C 1.615 176.133 174.600 -0.135 0.000 1.027 456 S CA 1.260 59.390 58.200 -0.117 0.000 0.991 456 S CB -0.469 62.676 63.200 -0.090 0.000 0.823 456 S HN 0.584 nan 8.310 nan 0.000 0.469 457 G N -0.062 108.658 108.800 -0.134 0.000 3.233 457 G HA2 0.169 4.132 3.960 0.004 0.000 0.234 457 G HA3 0.169 4.132 3.960 0.004 0.000 0.234 457 G C 0.975 175.679 174.900 -0.326 0.000 1.137 457 G CA -0.080 44.903 45.100 -0.194 0.000 0.763 457 G HN 0.367 nan 8.290 nan 0.000 0.549 458 V N -0.238 119.561 119.914 -0.191 0.000 2.970 458 V HA 0.017 4.140 4.120 0.004 0.000 0.260 458 V C 1.698 177.886 176.094 0.157 0.000 1.100 458 V CA 1.011 63.253 62.300 -0.097 0.000 1.122 458 V CB -0.447 31.458 31.823 0.138 0.000 0.721 458 V HN 0.436 nan 8.190 nan 0.000 0.483 459 Y N 0.735 120.979 120.300 -0.095 0.000 2.482 459 Y HA 0.176 4.729 4.550 0.004 0.000 0.270 459 Y C 2.208 178.097 175.900 -0.019 0.000 1.152 459 Y CA 0.749 58.854 58.100 0.007 0.000 1.292 459 Y CB -0.471 38.010 38.460 0.035 0.000 1.070 459 Y HN 0.526 nan 8.280 nan 0.000 0.528 460 T N -3.782 110.796 114.554 0.041 0.000 3.182 460 T HA 0.243 4.595 4.350 0.004 0.000 0.277 460 T C -0.031 174.628 174.700 -0.068 0.000 1.013 460 T CA -0.309 61.822 62.100 0.053 0.000 0.900 460 T CB -1.208 67.740 68.868 0.134 0.000 1.098 460 T HN -0.106 nan 8.240 nan 0.000 0.543 461 F N 2.690 122.623 119.950 -0.028 0.000 2.541 461 F HA 0.300 4.830 4.527 0.005 0.000 0.378 461 F C 1.681 177.454 175.800 -0.045 0.000 1.068 461 F CA -1.166 56.723 58.000 -0.185 0.000 1.199 461 F CB 0.111 39.041 39.000 -0.116 0.000 1.091 461 F HN -0.012 nan 8.300 nan 0.000 0.555 462 L N 0.875 122.176 121.223 0.130 0.000 1.900 462 L HA -0.179 4.164 4.340 0.004 0.000 0.230 462 L C 1.618 178.541 176.870 0.087 0.000 1.089 462 L CA 0.877 55.775 54.840 0.097 0.000 0.807 462 L CB -1.298 40.809 42.059 0.080 0.000 0.895 462 L HN 0.525 nan 8.230 nan 0.000 0.430 463 S N -1.052 114.686 115.700 0.063 0.000 2.598 463 S HA 0.113 4.586 4.470 0.004 0.000 0.256 463 S C 0.367 174.986 174.600 0.032 0.000 1.350 463 S CA -0.291 57.928 58.200 0.031 0.000 0.984 463 S CB 0.408 63.608 63.200 -0.000 0.000 0.930 463 S HN 0.393 nan 8.310 nan 0.000 0.577 464 S N 1.412 117.119 115.700 0.011 0.000 2.407 464 S HA 0.214 4.686 4.470 0.004 0.000 0.166 464 S C -0.036 174.557 174.600 -0.012 0.000 1.445 464 S CA -0.768 57.435 58.200 0.005 0.000 1.260 464 S CB 0.526 63.736 63.200 0.017 0.000 1.401 464 S HN 0.912 nan 8.310 nan 0.000 0.379 465 T N -0.194 114.344 114.554 -0.027 0.000 2.680 465 T HA 0.254 4.606 4.350 0.004 0.000 0.314 465 T C 1.380 176.059 174.700 -0.035 0.000 1.045 465 T CA -0.508 61.571 62.100 -0.035 0.000 1.025 465 T CB 0.317 69.154 68.868 -0.051 0.000 1.000 465 T HN 0.134 nan 8.240 nan 0.000 0.535 466 L N 0.509 121.712 121.223 -0.034 0.000 2.046 466 L HA 0.035 4.377 4.340 0.004 0.000 0.208 466 L C 2.711 179.556 176.870 -0.042 0.000 1.077 466 L CA 1.931 56.752 54.840 -0.031 0.000 0.747 466 L CB -1.031 41.011 42.059 -0.028 0.000 0.896 466 L HN 0.895 nan 8.230 nan 0.000 0.432 467 K N -1.194 119.173 120.400 -0.055 0.000 2.032 467 K HA -0.219 4.103 4.320 0.004 0.000 0.209 467 K C 2.316 178.859 176.600 -0.095 0.000 1.048 467 K CA 1.755 57.999 56.287 -0.072 0.000 0.927 467 K CB -0.345 32.109 32.500 -0.076 0.000 0.712 467 K HN 0.440 nan 8.250 nan 0.000 0.441 468 S N 0.381 116.021 115.700 -0.100 0.000 2.402 468 S HA -0.057 4.415 4.470 0.004 0.000 0.229 468 S C 1.962 176.500 174.600 -0.104 0.000 1.021 468 S CA 0.738 58.851 58.200 -0.145 0.000 0.974 468 S CB -0.207 62.924 63.200 -0.116 0.000 0.800 468 S HN 0.360 nan 8.310 nan 0.000 0.484 469 L N 0.715 121.908 121.223 -0.049 0.000 2.072 469 L HA 0.007 4.349 4.340 0.004 0.000 0.205 469 L C 2.760 179.628 176.870 -0.004 0.000 1.079 469 L CA 1.488 56.322 54.840 -0.011 0.000 0.752 469 L CB -0.607 41.451 42.059 -0.002 0.000 0.906 469 L HN 0.331 nan 8.230 nan 0.000 0.436 470 E N -0.066 120.120 120.200 -0.023 0.000 2.118 470 E HA -0.214 4.139 4.350 0.004 0.000 0.195 470 E C 2.179 178.771 176.600 -0.013 0.000 0.992 470 E CA 1.061 57.452 56.400 -0.015 0.000 0.804 470 E CB 0.048 29.725 29.700 -0.038 0.000 0.741 470 E HN 0.410 nan 8.360 nan 0.000 0.458 471 E N 0.886 121.044 120.200 -0.070 0.000 2.051 471 E HA -0.184 4.168 4.350 0.004 0.000 0.192 471 E C 1.968 178.558 176.600 -0.016 0.000 0.991 471 E CA 0.977 57.323 56.400 -0.091 0.000 0.799 471 E CB -0.097 29.446 29.700 -0.260 0.000 0.748 471 E HN 0.266 nan 8.360 nan 0.000 0.449 472 K N 0.744 121.134 120.400 -0.015 0.000 2.057 472 K HA -0.170 4.153 4.320 0.004 0.000 0.207 472 K C 1.975 178.666 176.600 0.152 0.000 1.049 472 K CA 1.378 57.724 56.287 0.097 0.000 0.931 472 K CB -0.181 32.425 32.500 0.176 0.000 0.714 472 K HN 0.020 nan 8.250 nan 0.000 0.440 473 D N 0.642 121.127 120.400 0.141 0.000 2.123 473 D HA -0.213 4.430 4.640 0.004 0.000 0.196 473 D C 1.904 178.295 176.300 0.153 0.000 0.992 473 D CA 1.225 55.320 54.000 0.157 0.000 0.833 473 D CB -0.096 40.767 40.800 0.105 0.000 0.954 473 D HN 0.280 nan 8.370 nan 0.000 0.455 474 H N 0.161 119.250 119.070 0.032 0.000 2.293 474 H HA -0.096 4.462 4.556 0.003 0.000 0.300 474 H C 2.394 177.736 175.328 0.022 0.000 1.082 474 H CA 1.510 57.568 56.048 0.016 0.000 1.308 474 H CB -0.242 29.510 29.762 -0.018 0.000 1.375 474 H HN 0.201 nan 8.280 nan 0.000 0.495 475 I N 0.218 120.762 120.570 -0.044 0.000 2.264 475 I HA -0.305 3.868 4.170 0.004 0.000 0.248 475 I C 2.271 178.307 176.117 -0.135 0.000 1.111 475 I CA 1.559 62.781 61.300 -0.130 0.000 1.382 475 I CB -0.416 37.552 38.000 -0.053 0.000 1.060 475 I HN 0.368 nan 8.210 nan 0.000 0.418 476 H N -0.216 118.874 119.070 0.033 0.000 2.428 476 H HA -0.007 4.551 4.556 0.004 0.000 0.296 476 H C 2.386 177.710 175.328 -0.007 0.000 1.062 476 H CA 0.751 56.823 56.048 0.041 0.000 1.350 476 H CB 0.163 29.970 29.762 0.075 0.000 1.403 476 H HN 0.153 nan 8.280 nan 0.000 0.533 477 R N 0.011 120.546 120.500 0.059 0.000 2.075 477 R HA -0.092 4.250 4.340 0.004 0.000 0.232 477 R C 2.141 178.402 176.300 -0.064 0.000 1.126 477 R CA 1.260 57.358 56.100 -0.003 0.000 0.963 477 R CB -0.128 30.163 30.300 -0.016 0.000 0.858 477 R HN 0.180 nan 8.270 nan 0.000 0.435 478 V N 1.535 121.349 119.914 -0.166 0.000 2.358 478 V HA -0.211 3.912 4.120 0.004 0.000 0.246 478 V C 2.364 178.421 176.094 -0.062 0.000 1.047 478 V CA 1.462 63.672 62.300 -0.150 0.000 1.035 478 V CB -0.468 31.219 31.823 -0.226 0.000 0.658 478 V HN 0.265 nan 8.190 nan 0.000 0.452 479 L N -0.059 121.147 121.223 -0.029 0.000 2.043 479 L HA -0.240 4.103 4.340 0.004 0.000 0.212 479 L C 2.421 179.306 176.870 0.025 0.000 1.075 479 L CA 1.754 56.604 54.840 0.016 0.000 0.752 479 L CB -0.754 41.349 42.059 0.073 0.000 0.891 479 L HN 0.329 nan 8.230 nan 0.000 0.432 480 D N -0.113 120.308 120.400 0.035 0.000 2.117 480 D HA -0.210 4.433 4.640 0.004 0.000 0.197 480 D C 2.123 178.430 176.300 0.011 0.000 0.987 480 D CA 1.257 55.275 54.000 0.030 0.000 0.829 480 D CB 0.007 40.827 40.800 0.032 0.000 0.961 480 D HN 0.187 nan 8.370 nan 0.000 0.460 481 K N 0.769 121.166 120.400 -0.005 0.000 2.097 481 K HA -0.021 4.301 4.320 0.004 0.000 0.205 481 K C 1.994 178.588 176.600 -0.010 0.000 1.050 481 K CA 0.830 57.110 56.287 -0.012 0.000 0.938 481 K CB -0.344 32.141 32.500 -0.025 0.000 0.718 481 K HN 0.099 nan 8.250 nan 0.000 0.442 482 I N 0.817 121.379 120.570 -0.013 0.000 2.454 482 I HA -0.231 3.941 4.170 0.004 0.000 0.254 482 I C 1.820 177.938 176.117 0.002 0.000 1.156 482 I CA 1.277 62.570 61.300 -0.012 0.000 1.433 482 I CB -0.462 37.525 38.000 -0.021 0.000 1.082 482 I HN 0.234 nan 8.210 nan 0.000 0.432 483 T N 0.183 114.743 114.554 0.011 0.000 2.737 483 T HA -0.160 4.192 4.350 0.004 0.000 0.265 483 T C 1.505 176.222 174.700 0.029 0.000 1.038 483 T CA 1.576 63.688 62.100 0.022 0.000 1.144 483 T CB -0.300 68.585 68.868 0.028 0.000 0.866 483 T HN 0.303 nan 8.240 nan 0.000 0.434 484 D N 1.050 121.465 120.400 0.025 0.000 2.133 484 D HA -0.092 4.551 4.640 0.004 0.000 0.195 484 D C 2.304 178.638 176.300 0.056 0.000 0.997 484 D CA 1.354 55.374 54.000 0.033 0.000 0.840 484 D CB -0.736 40.072 40.800 0.013 0.000 0.947 484 D HN 0.337 nan 8.370 nan 0.000 0.452 485 T N 0.852 115.430 114.554 0.040 0.000 2.746 485 T HA -0.070 4.283 4.350 0.004 0.000 0.267 485 T C 2.236 176.989 174.700 0.088 0.000 1.039 485 T CA 0.534 62.672 62.100 0.063 0.000 1.142 485 T CB -0.315 68.567 68.868 0.022 0.000 0.866 485 T HN 0.113 nan 8.240 nan 0.000 0.444 486 L N 0.404 121.654 121.223 0.045 0.000 2.046 486 L HA -0.058 4.284 4.340 0.004 0.000 0.208 486 L C 2.458 179.350 176.870 0.038 0.000 1.077 486 L CA 0.879 55.736 54.840 0.028 0.000 0.747 486 L CB -0.432 41.633 42.059 0.010 0.000 0.896 486 L HN 0.241 nan 8.230 nan 0.000 0.432 487 I N -0.642 119.961 120.570 0.054 0.000 2.315 487 I HA -0.285 3.887 4.170 0.004 0.000 0.248 487 I C 2.487 178.642 176.117 0.062 0.000 1.117 487 I CA 1.524 62.856 61.300 0.054 0.000 1.404 487 I CB -1.045 36.990 38.000 0.058 0.000 1.071 487 I HN 0.399 nan 8.210 nan 0.000 0.419 488 H N 1.115 120.188 119.070 0.005 0.000 2.423 488 H HA -0.086 4.473 4.556 0.006 0.000 0.297 488 H C 2.152 177.482 175.328 0.004 0.000 1.075 488 H CA 1.504 57.555 56.048 0.005 0.000 1.342 488 H CB -0.065 29.699 29.762 0.002 0.000 1.395 488 H HN 0.206 nan 8.280 nan 0.000 0.530 489 L N -0.394 120.780 121.223 -0.081 0.000 2.056 489 L HA -0.150 4.192 4.340 0.004 0.000 0.207 489 L C 2.577 179.371 176.870 -0.126 0.000 1.078 489 L CA 1.431 56.192 54.840 -0.132 0.000 0.749 489 L CB -0.333 41.714 42.059 -0.021 0.000 0.901 489 L HN 0.382 nan 8.230 nan 0.000 0.433 490 M N -0.680 118.879 119.600 -0.068 0.000 2.159 490 M HA -0.172 4.311 4.480 0.004 0.000 0.263 490 M C 2.509 178.773 176.300 -0.061 0.000 1.063 490 M CA 1.759 57.031 55.300 -0.047 0.000 1.110 490 M CB -0.661 31.930 32.600 -0.015 0.000 1.374 490 M HN 0.313 nan 8.290 nan 0.000 0.411 491 A N 1.814 124.584 122.820 -0.083 0.000 1.898 491 A HA -0.205 4.117 4.320 0.004 0.000 0.216 491 A C 2.147 179.663 177.584 -0.113 0.000 1.181 491 A CA 2.124 54.114 52.037 -0.078 0.000 0.620 491 A CB -0.610 18.354 19.000 -0.061 0.000 0.819 491 A HN 0.570 nan 8.150 nan 0.000 0.442 492 K N 0.120 120.393 120.400 -0.212 0.000 2.147 492 K HA 0.131 4.453 4.320 0.004 0.000 0.205 492 K C 1.675 178.217 176.600 -0.097 0.000 1.049 492 K CA 1.602 57.780 56.287 -0.181 0.000 0.936 492 K CB -0.508 31.828 32.500 -0.272 0.000 0.722 492 K HN 0.230 nan 8.250 nan 0.000 0.446 493 A N 0.370 123.138 122.820 -0.087 0.000 2.168 493 A HA 0.235 4.558 4.320 0.004 0.000 0.215 493 A C 1.767 179.330 177.584 -0.034 0.000 1.152 493 A CA 0.805 52.812 52.037 -0.050 0.000 0.716 493 A CB -0.793 18.183 19.000 -0.041 0.000 0.794 493 A HN 0.751 nan 8.150 nan 0.000 0.465 494 G N -1.778 107.000 108.800 -0.037 0.000 2.159 494 G HA2 -0.183 3.779 3.960 0.004 0.000 0.227 494 G HA3 -0.183 3.779 3.960 0.004 0.000 0.227 494 G C 0.131 175.022 174.900 -0.013 0.000 0.986 494 G CA 0.074 45.161 45.100 -0.022 0.000 0.651 494 G HN 0.391 nan 8.290 nan 0.000 0.523 495 L N 1.911 123.126 121.223 -0.014 0.000 2.483 495 L HA 0.370 4.712 4.340 0.004 0.000 0.275 495 L C 1.767 178.642 176.870 0.008 0.000 1.220 495 L CA 0.524 55.363 54.840 -0.002 0.000 0.833 495 L CB 0.360 42.419 42.059 -0.001 0.000 1.102 495 L HN 0.462 nan 8.230 nan 0.000 0.490 496 T N -0.927 113.637 114.554 0.017 0.000 2.828 496 T HA 0.093 4.445 4.350 0.004 0.000 0.290 496 T C 1.129 175.859 174.700 0.050 0.000 1.019 496 T CA -0.826 61.291 62.100 0.028 0.000 1.031 496 T CB 1.041 69.927 68.868 0.031 0.000 1.001 496 T HN 0.396 nan 8.240 nan 0.000 0.531 497 L N 0.825 122.078 121.223 0.050 0.000 2.051 497 L HA -0.144 4.199 4.340 0.004 0.000 0.214 497 L C 2.914 179.882 176.870 0.162 0.000 1.076 497 L CA 1.884 56.763 54.840 0.065 0.000 0.758 497 L CB -1.303 40.771 42.059 0.024 0.000 0.890 497 L HN 0.911 nan 8.230 nan 0.000 0.433 498 Q N -1.239 118.665 119.800 0.172 0.000 2.020 498 Q HA -0.257 4.085 4.340 0.004 0.000 0.202 498 Q C 2.169 178.285 176.000 0.193 0.000 0.982 498 Q CA 1.966 57.970 55.803 0.335 0.000 0.838 498 Q CB -0.035 28.825 28.738 0.203 0.000 0.899 498 Q HN 0.629 nan 8.270 nan 0.000 0.423 499 Q N -0.186 119.659 119.800 0.075 0.000 2.170 499 Q HA -0.216 4.127 4.340 0.004 0.000 0.203 499 Q C 2.054 178.058 176.000 0.005 0.000 0.976 499 Q CA 1.355 57.158 55.803 0.001 0.000 0.858 499 Q CB 0.008 28.748 28.738 0.004 0.000 0.907 499 Q HN 0.435 nan 8.270 nan 0.000 0.433 500 Q N -0.274 119.570 119.800 0.074 0.000 2.020 500 Q HA -0.203 4.139 4.340 0.004 0.000 0.202 500 Q C 2.214 178.270 176.000 0.093 0.000 0.982 500 Q CA 1.602 57.448 55.803 0.072 0.000 0.838 500 Q CB -0.215 28.571 28.738 0.081 0.000 0.899 500 Q HN 0.678 nan 8.270 nan 0.000 0.423 501 H N 0.069 119.145 119.070 0.009 0.000 2.395 501 H HA -0.029 4.530 4.556 0.004 0.000 0.299 501 H C 1.582 176.919 175.328 0.013 0.000 1.070 501 H CA 1.337 57.392 56.048 0.012 0.000 1.356 501 H CB -0.272 29.497 29.762 0.011 0.000 1.401 501 H HN 0.318 nan 8.280 nan 0.000 0.524 502 Q N 0.636 120.136 119.800 -0.500 0.000 2.050 502 Q HA -0.113 4.230 4.340 0.004 0.000 0.202 502 Q C 2.617 178.540 176.000 -0.129 0.000 0.980 502 Q CA 1.454 57.046 55.803 -0.351 0.000 0.840 502 Q CB -0.026 28.522 28.738 -0.316 0.000 0.898 502 Q HN 0.425 nan 8.270 nan 0.000 0.424 503 R N 0.467 120.922 120.500 -0.076 0.000 2.115 503 R HA -0.134 4.208 4.340 0.004 0.000 0.230 503 R C 2.229 178.526 176.300 -0.006 0.000 1.111 503 R CA 0.587 56.671 56.100 -0.027 0.000 0.976 503 R CB -0.137 30.154 30.300 -0.014 0.000 0.870 503 R HN 0.189 nan 8.270 nan 0.000 0.445 504 L N 0.681 121.907 121.223 0.004 0.000 2.012 504 L HA -0.126 4.217 4.340 0.004 0.000 0.210 504 L C 2.205 179.089 176.870 0.023 0.000 1.073 504 L CA 2.267 57.120 54.840 0.022 0.000 0.748 504 L CB -0.703 41.383 42.059 0.046 0.000 0.891 504 L HN 0.215 nan 8.230 nan 0.000 0.431 505 A N -1.252 121.577 122.820 0.014 0.000 1.898 505 A HA -0.251 4.072 4.320 0.004 0.000 0.216 505 A C 2.176 179.776 177.584 0.026 0.000 1.181 505 A CA 1.746 53.794 52.037 0.019 0.000 0.620 505 A CB -0.597 18.406 19.000 0.005 0.000 0.819 505 A HN 0.637 nan 8.150 nan 0.000 0.442 506 Q N -0.305 119.506 119.800 0.018 0.000 2.061 506 Q HA -0.111 4.232 4.340 0.004 0.000 0.204 506 Q C 2.071 178.116 176.000 0.075 0.000 0.984 506 Q CA 1.649 57.477 55.803 0.041 0.000 0.846 506 Q CB -0.375 28.382 28.738 0.031 0.000 0.902 506 Q HN 0.671 nan 8.270 nan 0.000 0.421 507 L N 0.029 121.289 121.223 0.061 0.000 2.046 507 L HA -0.204 4.139 4.340 0.004 0.000 0.208 507 L C 2.207 179.129 176.870 0.087 0.000 1.077 507 L CA 0.992 55.878 54.840 0.076 0.000 0.747 507 L CB -0.326 41.748 42.059 0.025 0.000 0.896 507 L HN 0.285 nan 8.230 nan 0.000 0.432 508 L N -0.864 120.395 121.223 0.059 0.000 2.156 508 L HA -0.166 4.176 4.340 0.004 0.000 0.208 508 L C 2.386 179.293 176.870 0.062 0.000 1.095 508 L CA 0.746 55.617 54.840 0.051 0.000 0.770 508 L CB -0.265 41.815 42.059 0.035 0.000 0.914 508 L HN 0.298 nan 8.230 nan 0.000 0.439 509 L N -0.373 120.895 121.223 0.074 0.000 2.217 509 L HA -0.171 4.172 4.340 0.004 0.000 0.211 509 L C 2.392 179.356 176.870 0.157 0.000 1.107 509 L CA 0.970 55.858 54.840 0.080 0.000 0.783 509 L CB -0.197 41.910 42.059 0.080 0.000 0.919 509 L HN 0.256 nan 8.230 nan 0.000 0.442 510 I N -0.230 120.459 120.570 0.198 0.000 2.454 510 I HA -0.304 3.869 4.170 0.004 0.000 0.254 510 I C 2.277 178.521 176.117 0.212 0.000 1.156 510 I CA 1.077 62.536 61.300 0.264 0.000 1.433 510 I CB -0.103 38.071 38.000 0.290 0.000 1.082 510 I HN 0.272 nan 8.210 nan 0.000 0.432 511 L N 0.205 121.512 121.223 0.141 0.000 2.191 511 L HA -0.188 4.155 4.340 0.004 0.000 0.212 511 L C 2.712 179.605 176.870 0.038 0.000 1.103 511 L CA 1.550 56.441 54.840 0.085 0.000 0.769 511 L CB -0.638 41.448 42.059 0.045 0.000 0.908 511 L HN 0.377 nan 8.230 nan 0.000 0.438 512 S N -1.389 114.312 115.700 0.002 0.000 2.436 512 S HA -0.164 4.308 4.470 0.004 0.000 0.228 512 S C 1.699 176.235 174.600 -0.107 0.000 1.014 512 S CA 0.629 58.779 58.200 -0.083 0.000 0.950 512 S CB -0.310 62.801 63.200 -0.148 0.000 0.784 512 S HN 0.499 nan 8.310 nan 0.000 0.504 513 H N 0.700 119.771 119.070 0.002 0.000 2.395 513 H HA 0.270 4.828 4.556 0.004 0.000 0.299 513 H C 1.851 177.199 175.328 0.032 0.000 1.070 513 H CA 1.681 57.735 56.048 0.011 0.000 1.356 513 H CB -0.169 29.577 29.762 -0.027 0.000 1.401 513 H HN 0.367 nan 8.280 nan 0.000 0.524 514 I N 0.127 120.772 120.570 0.126 0.000 2.394 514 I HA -0.193 3.979 4.170 0.004 0.000 0.251 514 I C 2.484 178.609 176.117 0.013 0.000 1.136 514 I CA 0.735 62.068 61.300 0.054 0.000 1.425 514 I CB 0.024 38.056 38.000 0.052 0.000 1.079 514 I HN 0.099 nan 8.210 nan 0.000 0.425 515 R N 0.414 120.921 120.500 0.011 0.000 2.073 515 R HA -0.250 4.092 4.340 0.004 0.000 0.234 515 R C 2.363 178.661 176.300 -0.002 0.000 1.134 515 R CA 1.816 57.902 56.100 -0.023 0.000 0.952 515 R CB -0.666 29.615 30.300 -0.032 0.000 0.850 515 R HN 0.333 nan 8.270 nan 0.000 0.433 516 H N -0.040 118.992 119.070 -0.063 0.000 2.289 516 H HA -0.140 4.418 4.556 0.004 0.000 0.294 516 H C 1.845 177.145 175.328 -0.045 0.000 1.095 516 H CA 2.814 58.831 56.048 -0.052 0.000 1.256 516 H CB -0.196 29.543 29.762 -0.039 0.000 1.359 516 H HN 0.207 nan 8.280 nan 0.000 0.487 517 M N -1.121 118.454 119.600 -0.040 0.000 2.117 517 M HA -0.189 4.293 4.480 0.004 0.000 0.262 517 M C 2.671 178.888 176.300 -0.137 0.000 1.065 517 M CA 1.766 57.005 55.300 -0.101 0.000 1.114 517 M CB -0.289 32.291 32.600 -0.033 0.000 1.361 517 M HN 0.320 nan 8.290 nan 0.000 0.408 518 S N 0.677 116.295 115.700 -0.136 0.000 2.368 518 S HA -0.148 4.324 4.470 0.004 0.000 0.225 518 S C 1.649 176.128 174.600 -0.201 0.000 1.030 518 S CA 1.549 59.632 58.200 -0.195 0.000 0.999 518 S CB -0.297 62.768 63.200 -0.226 0.000 0.844 518 S HN 0.433 nan 8.310 nan 0.000 0.459 519 N N 1.543 120.134 118.700 -0.181 0.000 2.084 519 N HA -0.044 4.699 4.740 0.004 0.000 0.190 519 N C 1.698 177.099 175.510 -0.183 0.000 1.030 519 N CA 1.098 54.044 53.050 -0.175 0.000 0.849 519 N CB -0.362 38.042 38.487 -0.138 0.000 1.012 519 N HN 0.358 nan 8.380 nan 0.000 0.423 520 K N 0.476 120.737 120.400 -0.231 0.000 2.097 520 K HA 0.016 4.338 4.320 0.004 0.000 0.206 520 K C 2.036 178.584 176.600 -0.086 0.000 1.049 520 K CA 0.969 57.142 56.287 -0.190 0.000 0.933 520 K CB -0.917 31.419 32.500 -0.275 0.000 0.717 520 K HN 0.275 nan 8.250 nan 0.000 0.442 521 G N 0.909 109.658 108.800 -0.085 0.000 2.408 521 G HA2 -0.198 3.765 3.960 0.004 0.000 0.217 521 G HA3 -0.198 3.765 3.960 0.004 0.000 0.217 521 G C 1.526 176.428 174.900 0.003 0.000 1.150 521 G CA 0.374 45.475 45.100 0.002 0.000 0.776 521 G HN 0.105 nan 8.290 nan 0.000 0.542 522 M N 0.477 120.008 119.600 -0.115 0.000 2.175 522 M HA 0.020 4.503 4.480 0.004 0.000 0.264 522 M C 2.276 178.443 176.300 -0.223 0.000 1.063 522 M CA 0.901 56.078 55.300 -0.204 0.000 1.119 522 M CB -0.945 31.451 32.600 -0.340 0.000 1.377 522 M HN 0.344 nan 8.290 nan 0.000 0.415 523 E N -0.807 119.316 120.200 -0.129 0.000 2.077 523 E HA -0.237 4.116 4.350 0.004 0.000 0.193 523 E C 2.087 178.737 176.600 0.084 0.000 0.989 523 E CA 1.043 57.422 56.400 -0.035 0.000 0.800 523 E CB -0.171 29.514 29.700 -0.025 0.000 0.746 523 E HN 0.570 nan 8.360 nan 0.000 0.452 524 H N 0.503 119.575 119.070 0.002 0.000 2.333 524 H HA -0.026 4.532 4.556 0.004 0.000 0.302 524 H C 2.312 177.692 175.328 0.086 0.000 1.075 524 H CA 0.833 56.900 56.048 0.032 0.000 1.348 524 H CB 0.073 29.842 29.762 0.011 0.000 1.393 524 H HN 0.123 nan 8.280 nan 0.000 0.509 525 L N 0.067 121.343 121.223 0.089 0.000 2.042 525 L HA -0.240 4.103 4.340 0.004 0.000 0.210 525 L C 2.182 179.185 176.870 0.223 0.000 1.076 525 L CA 1.290 56.203 54.840 0.123 0.000 0.749 525 L CB -0.651 41.562 42.059 0.257 0.000 0.893 525 L HN 0.384 nan 8.230 nan 0.000 0.432 526 Y N -0.609 119.688 120.300 -0.004 0.000 2.616 526 Y HA -0.064 4.489 4.550 0.004 0.000 0.296 526 Y C 1.473 177.353 175.900 -0.032 0.000 1.154 526 Y CA -0.503 57.597 58.100 -0.001 0.000 1.325 526 Y CB 0.113 38.588 38.460 0.024 0.000 1.007 526 Y HN 0.102 nan 8.280 nan 0.000 0.542 527 S N 3.057 118.793 115.700 0.061 0.000 4.069 527 S HA 0.078 4.551 4.470 0.004 0.000 0.192 527 S C 0.394 174.951 174.600 -0.072 0.000 1.441 527 S CA -0.486 57.700 58.200 -0.022 0.000 0.994 527 S CB -1.082 62.087 63.200 -0.052 0.000 1.456 527 S HN 0.275 nan 8.310 nan 0.000 0.458 528 M N 0.751 120.322 119.600 -0.048 0.000 1.946 528 M HA -0.196 4.286 4.480 0.004 0.000 0.335 528 M C 0.397 176.658 176.300 -0.065 0.000 0.765 528 M CA 1.251 56.515 55.300 -0.060 0.000 0.752 528 M CB -0.376 32.185 32.600 -0.066 0.000 1.373 528 M HN 0.461 nan 8.290 nan 0.000 0.434 529 K N -1.039 119.328 120.400 -0.055 0.000 1.223 529 K HA 0.069 4.391 4.320 0.004 0.000 0.086 529 K C -0.457 176.123 176.600 -0.034 0.000 2.287 529 K CA 0.329 56.587 56.287 -0.048 0.000 0.941 529 K CB -0.633 31.831 32.500 -0.061 0.000 2.528 529 K HN 0.921 nan 8.250 nan 0.000 0.317 530 C N 0.999 120.285 119.300 -0.025 0.000 2.769 530 C HA 0.488 4.950 4.460 0.004 0.000 0.086 530 C C -0.385 174.596 174.990 -0.015 0.000 2.496 530 C CA -0.445 58.569 59.018 -0.006 0.000 1.923 530 C CB 0.320 28.078 27.740 0.029 0.000 2.940 530 C HN 0.290 nan 8.230 nan 0.000 0.347 531 K N 1.272 121.667 120.400 -0.009 0.000 2.507 531 K HA 0.328 4.651 4.320 0.004 0.000 0.251 531 K C -1.085 175.492 176.600 -0.039 0.000 0.943 531 K CA -0.126 56.145 56.287 -0.027 0.000 0.794 531 K CB 1.168 33.654 32.500 -0.024 0.000 1.188 531 K HN 0.592 nan 8.250 nan 0.000 0.428 532 N N 2.700 121.362 118.700 -0.064 0.000 2.143 532 N HA 0.062 4.804 4.740 0.004 0.000 0.222 532 N C -0.514 174.960 175.510 -0.059 0.000 1.264 532 N CA -0.009 52.990 53.050 -0.085 0.000 0.897 532 N CB 0.760 39.145 38.487 -0.171 0.000 1.092 532 N HN 0.381 nan 8.380 nan 0.000 0.516 533 V N 2.172 122.058 119.914 -0.046 0.000 2.644 533 V HA -0.035 4.088 4.120 0.004 0.000 0.305 533 V C 0.626 176.706 176.094 -0.023 0.000 1.053 533 V CA 0.103 62.384 62.300 -0.032 0.000 1.186 533 V CB 0.385 32.192 31.823 -0.026 0.000 0.895 533 V HN 0.105 nan 8.190 nan 0.000 0.490 534 V N 4.789 124.696 119.914 -0.012 0.000 3.565 534 V HA -0.138 3.984 4.120 0.004 0.000 0.508 534 V C -2.043 174.056 176.094 0.008 0.000 0.682 534 V CA -0.777 61.523 62.300 0.001 0.000 2.059 534 V CB -0.852 30.970 31.823 -0.001 0.000 2.484 534 V HN 0.933 nan 8.190 nan 0.000 0.510 535 P HA 0.190 nan 4.420 nan 0.000 0.269 535 P C 0.600 177.936 177.300 0.059 0.000 1.217 535 P CA -0.324 62.811 63.100 0.058 0.000 0.783 535 P CB 0.534 32.286 31.700 0.088 0.000 0.898 536 L N 2.023 123.288 121.223 0.071 0.000 2.156 536 L HA -0.099 4.244 4.340 0.004 0.000 0.208 536 L C 2.110 179.017 176.870 0.062 0.000 1.095 536 L CA 1.507 56.356 54.840 0.014 0.000 0.770 536 L CB -1.413 40.636 42.059 -0.016 0.000 0.914 536 L HN 0.326 nan 8.230 nan 0.000 0.439 537 Y N 0.667 120.980 120.300 0.021 0.000 2.081 537 Y HA -0.327 4.226 4.550 0.005 0.000 0.280 537 Y C 2.207 178.123 175.900 0.027 0.000 1.163 537 Y CA 2.315 60.438 58.100 0.040 0.000 1.135 537 Y CB -0.181 38.320 38.460 0.069 0.000 0.970 537 Y HN 0.345 nan 8.280 nan 0.000 0.498 538 D N -0.063 120.480 120.400 0.239 0.000 2.117 538 D HA -0.180 4.462 4.640 0.004 0.000 0.198 538 D C 2.149 178.472 176.300 0.038 0.000 0.982 538 D CA 1.369 55.459 54.000 0.150 0.000 0.828 538 D CB -0.802 40.077 40.800 0.132 0.000 0.967 538 D HN 0.405 nan 8.370 nan 0.000 0.464 539 L N 0.660 121.886 121.223 0.005 0.000 2.046 539 L HA -0.102 4.241 4.340 0.004 0.000 0.208 539 L C 2.130 178.967 176.870 -0.056 0.000 1.077 539 L CA 1.357 56.178 54.840 -0.032 0.000 0.747 539 L CB -0.512 41.513 42.059 -0.056 0.000 0.896 539 L HN -0.008 nan 8.230 nan 0.000 0.432 540 L N -1.170 120.003 121.223 -0.084 0.000 2.046 540 L HA -0.225 4.118 4.340 0.004 0.000 0.208 540 L C 2.533 179.339 176.870 -0.106 0.000 1.077 540 L CA 1.375 56.154 54.840 -0.102 0.000 0.747 540 L CB -0.659 41.317 42.059 -0.138 0.000 0.896 540 L HN 0.387 nan 8.230 nan 0.000 0.432 541 L N -0.487 120.653 121.223 -0.138 0.000 2.056 541 L HA -0.180 4.162 4.340 0.004 0.000 0.207 541 L C 2.570 179.413 176.870 -0.045 0.000 1.078 541 L CA 1.691 56.461 54.840 -0.116 0.000 0.749 541 L CB -0.463 41.547 42.059 -0.082 0.000 0.901 541 L HN 0.161 nan 8.230 nan 0.000 0.433 542 E N -0.532 119.652 120.200 -0.027 0.000 2.077 542 E HA -0.251 4.102 4.350 0.004 0.000 0.193 542 E C 2.182 178.758 176.600 -0.039 0.000 0.989 542 E CA 1.903 58.290 56.400 -0.021 0.000 0.800 542 E CB -0.197 29.496 29.700 -0.012 0.000 0.746 542 E HN 0.590 nan 8.360 nan 0.000 0.452 543 M N -0.042 119.533 119.600 -0.042 0.000 2.200 543 M HA -0.114 4.369 4.480 0.004 0.000 0.265 543 M C 2.321 178.599 176.300 -0.037 0.000 1.066 543 M CA 1.043 56.317 55.300 -0.043 0.000 1.127 543 M CB -0.042 32.537 32.600 -0.035 0.000 1.379 543 M HN 0.062 nan 8.290 nan 0.000 0.420 544 L N -0.768 120.440 121.223 -0.026 0.000 2.131 544 L HA -0.089 4.254 4.340 0.004 0.000 0.206 544 L C 0.992 177.847 176.870 -0.025 0.000 1.087 544 L CA 0.419 55.255 54.840 -0.006 0.000 0.767 544 L CB -0.302 41.764 42.059 0.011 0.000 0.917 544 L HN 0.129 nan 8.230 nan 0.000 0.441 545 D N 1.435 121.815 120.400 -0.034 0.000 2.745 545 D HA 0.164 4.807 4.640 0.004 0.000 0.229 545 D C 0.187 176.451 176.300 -0.061 0.000 1.088 545 D CA -0.009 53.972 54.000 -0.032 0.000 1.054 545 D CB -0.029 40.764 40.800 -0.012 0.000 1.132 545 D HN 0.151 nan 8.370 nan 0.000 0.464 546 A N 2.484 125.250 122.820 -0.091 0.000 2.286 546 A HA 0.403 4.726 4.320 0.004 0.000 0.286 546 A C 0.561 178.057 177.584 -0.146 0.000 1.097 546 A CA -0.647 51.273 52.037 -0.194 0.000 0.821 546 A CB 0.350 19.222 19.000 -0.214 0.000 1.076 546 A HN 0.663 nan 8.150 nan 0.000 0.490 547 H N -0.156 118.867 119.070 -0.077 0.000 2.509 547 H HA 0.424 4.981 4.556 0.002 0.000 0.360 547 H C -0.436 174.844 175.328 -0.080 0.000 1.398 547 H CA -0.612 55.387 56.048 -0.081 0.000 1.429 547 H CB 0.643 30.338 29.762 -0.111 0.000 1.611 547 H HN 0.657 nan 8.280 nan 0.000 0.606 548 R N 0.611 121.213 120.500 0.170 0.000 2.586 548 R HA 0.193 4.535 4.340 0.004 0.000 0.336 548 R C 1.521 177.892 176.300 0.118 0.000 1.060 548 R CA -0.119 56.047 56.100 0.110 0.000 1.079 548 R CB 0.274 30.608 30.300 0.056 0.000 1.317 548 R HN 0.537 nan 8.270 nan 0.000 0.568 549 L N -0.274 121.029 121.223 0.132 0.000 2.156 549 L HA -0.066 4.276 4.340 0.004 0.000 0.208 549 L C 1.200 178.178 176.870 0.180 0.000 1.095 549 L CA 1.364 56.203 54.840 -0.002 0.000 0.770 549 L CB -0.378 41.440 42.059 -0.402 0.000 0.914 549 L HN 0.348 nan 8.230 nan 0.000 0.439 550 H N 0.043 119.216 119.070 0.172 0.000 2.610 550 H HA 0.377 4.935 4.556 0.002 0.000 0.302 550 H C 0.962 176.335 175.328 0.074 0.000 1.063 550 H CA -0.501 55.614 56.048 0.111 0.000 1.159 550 H CB 0.169 30.011 29.762 0.132 0.000 1.427 550 H HN 0.323 nan 8.280 nan 0.000 0.553 551 A N 0.000 122.922 122.820 0.170 0.000 2.254 551 A HA 0.000 4.322 4.320 0.004 0.000 0.244 551 A CA 0.000 52.098 52.037 0.102 0.000 0.836 551 A CB 0.000 19.044 19.000 0.074 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486