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 3mfk_1_B DATA FIRST_RESID 302 DATA SEQUENCE GTFKDYVRDR ADLNKDKPVI PAAALAGYTG SGPIQLWQFL LELLTDKSCQ DATA SEQUENCE SFISWTGDGW EFKLSDPDEV ARRWGKRKNK PKMNYEKLSR GLRYYYDKNI DATA SEQUENCE IHKTAGKRYV YRFVCDLQSL LGYTPEELHA MLDVKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 302 G HA2 0.000 nan 3.960 nan 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G C 0.000 174.937 174.900 0.062 0.000 0.946 302 G CA 0.000 45.129 45.100 0.049 0.000 0.502 303 T N -0.677 113.922 114.554 0.075 0.000 2.858 303 T HA 0.615 4.965 4.350 0.000 0.000 0.285 303 T C 0.930 175.723 174.700 0.154 0.000 1.052 303 T CA -0.689 61.473 62.100 0.103 0.000 1.009 303 T CB 1.540 70.463 68.868 0.091 0.000 1.241 303 T HN 0.724 nan 8.240 nan 0.000 0.542 304 F N 0.969 120.931 119.950 0.021 0.000 2.269 304 F HA 0.149 4.676 4.527 0.000 0.000 0.301 304 F C 2.318 178.181 175.800 0.105 0.000 1.082 304 F CA 1.379 59.400 58.000 0.034 0.000 1.360 304 F CB -0.354 38.633 39.000 -0.022 0.000 1.041 304 F HN 0.635 nan 8.300 nan 0.000 0.512 305 K N 0.377 120.809 120.400 0.053 0.000 2.001 305 K HA -0.214 4.106 4.320 0.000 0.000 0.214 305 K C 1.875 178.422 176.600 -0.089 0.000 1.050 305 K CA 2.065 58.331 56.287 -0.035 0.000 0.934 305 K CB -0.403 32.115 32.500 0.030 0.000 0.718 305 K HN 0.284 nan 8.250 nan 0.000 0.443 306 D N -0.209 120.177 120.400 -0.022 0.000 2.092 306 D HA -0.233 4.407 4.640 0.000 0.000 0.193 306 D C 1.870 178.148 176.300 -0.037 0.000 0.994 306 D CA 1.307 55.294 54.000 -0.021 0.000 0.828 306 D CB -0.736 40.074 40.800 0.015 0.000 0.963 306 D HN 0.284 nan 8.370 nan 0.000 0.450 307 Y N 2.195 122.405 120.300 -0.150 0.000 2.096 307 Y HA -0.326 4.224 4.550 0.000 0.000 0.278 307 Y C 2.357 178.110 175.900 -0.245 0.000 1.192 307 Y CA 1.579 59.580 58.100 -0.165 0.000 1.143 307 Y CB -0.408 37.971 38.460 -0.135 0.000 0.963 307 Y HN -0.203 nan 8.280 nan 0.000 0.505 308 V N 1.094 120.853 119.914 -0.258 0.000 2.358 308 V HA -0.298 3.822 4.120 0.000 0.000 0.246 308 V C 2.589 178.549 176.094 -0.223 0.000 1.047 308 V CA 2.190 64.303 62.300 -0.313 0.000 1.035 308 V CB -0.770 30.820 31.823 -0.389 0.000 0.658 308 V HN 0.432 nan 8.190 nan 0.000 0.452 309 R N 0.325 120.723 120.500 -0.169 0.000 2.103 309 R HA -0.225 4.115 4.340 0.000 0.000 0.234 309 R C 2.094 178.318 176.300 -0.127 0.000 1.132 309 R CA 2.491 58.520 56.100 -0.117 0.000 0.925 309 R CB -0.643 29.608 30.300 -0.082 0.000 0.842 309 R HN 0.538 nan 8.270 nan 0.000 0.430 310 D N 0.102 120.416 120.400 -0.144 0.000 2.116 310 D HA -0.188 4.452 4.640 0.000 0.000 0.193 310 D C 2.080 178.274 176.300 -0.177 0.000 0.998 310 D CA 1.338 55.251 54.000 -0.144 0.000 0.836 310 D CB -0.346 40.366 40.800 -0.146 0.000 0.951 310 D HN 0.150 nan 8.370 nan 0.000 0.449 311 R N 0.914 121.248 120.500 -0.277 0.000 2.193 311 R HA 0.033 4.373 4.340 0.000 0.000 0.229 311 R C 2.098 178.307 176.300 -0.151 0.000 1.110 311 R CA 0.858 56.804 56.100 -0.257 0.000 0.988 311 R CB -0.856 29.214 30.300 -0.383 0.000 0.871 311 R HN 0.186 nan 8.270 nan 0.000 0.458 312 A N 1.051 123.792 122.820 -0.132 0.000 1.849 312 A HA -0.154 4.166 4.320 0.000 0.000 0.217 312 A C 0.403 177.954 177.584 -0.055 0.000 1.202 312 A CA 1.434 53.423 52.037 -0.081 0.000 0.629 312 A CB -0.694 18.263 19.000 -0.072 0.000 0.834 312 A HN 0.247 nan 8.150 nan 0.000 0.447 313 D N 0.310 120.680 120.400 -0.051 0.000 2.533 313 D HA 0.203 4.843 4.640 0.000 0.000 0.236 313 D C 0.381 176.662 176.300 -0.032 0.000 1.137 313 D CA -0.076 53.910 54.000 -0.025 0.000 0.867 313 D CB 0.333 41.116 40.800 -0.027 0.000 1.170 313 D HN 0.130 nan 8.370 nan 0.000 0.474 314 L N 2.846 124.061 121.223 -0.013 0.000 2.424 314 L HA -0.143 4.197 4.340 0.000 0.000 0.274 314 L C 1.539 178.392 176.870 -0.028 0.000 1.284 314 L CA 1.071 55.900 54.840 -0.018 0.000 0.819 314 L CB 0.103 42.160 42.059 -0.004 0.000 1.081 314 L HN 0.527 nan 8.230 nan 0.000 0.577 315 N N -2.511 116.174 118.700 -0.025 0.000 2.482 315 N HA -0.024 4.716 4.740 0.000 0.000 0.323 315 N C -0.278 175.222 175.510 -0.016 0.000 0.737 315 N CA -0.119 52.915 53.050 -0.026 0.000 0.805 315 N CB 0.144 38.600 38.487 -0.052 0.000 2.448 315 N HN 0.420 nan 8.380 nan 0.000 1.180 316 K N 1.463 121.852 120.400 -0.019 0.000 2.174 316 K HA -0.029 4.291 4.320 0.000 0.000 0.247 316 K C -0.373 176.227 176.600 -0.000 0.000 1.056 316 K CA 0.580 56.861 56.287 -0.008 0.000 0.799 316 K CB 0.194 32.688 32.500 -0.010 0.000 1.066 316 K HN 0.062 nan 8.250 nan 0.000 0.530 317 D N 1.786 122.189 120.400 0.005 0.000 3.134 317 D HA 0.117 4.757 4.640 0.000 0.000 0.248 317 D C -0.501 175.804 176.300 0.008 0.000 1.273 317 D CA 0.375 54.380 54.000 0.010 0.000 0.904 317 D CB 0.001 40.810 40.800 0.014 0.000 1.089 317 D HN 0.241 nan 8.370 nan 0.000 0.478 318 K N 0.650 121.053 120.400 0.004 0.000 2.512 318 K HA 0.404 4.724 4.320 0.000 0.000 0.263 318 K C -2.856 173.742 176.600 -0.003 0.000 0.966 318 K CA -1.867 54.420 56.287 -0.000 0.000 0.851 318 K CB 2.712 35.208 32.500 -0.006 0.000 1.395 318 K HN -0.156 nan 8.250 nan 0.000 0.440 319 P HA -0.004 nan 4.420 nan 0.000 0.276 319 P C 0.946 178.224 177.300 -0.037 0.000 1.264 319 P CA -0.180 62.908 63.100 -0.020 0.000 0.769 319 P CB 0.856 32.534 31.700 -0.038 0.000 0.840 320 V N 4.671 124.565 119.914 -0.035 0.000 2.277 320 V HA -0.217 3.903 4.120 0.000 0.000 0.253 320 V C 1.490 177.504 176.094 -0.134 0.000 1.067 320 V CA 1.728 63.981 62.300 -0.078 0.000 1.047 320 V CB -0.832 30.938 31.823 -0.089 0.000 0.649 320 V HN 0.505 nan 8.190 nan 0.000 0.447 321 I N 2.065 122.563 120.570 -0.120 0.000 2.555 321 I HA 0.333 4.503 4.170 0.000 0.000 0.275 321 I C -2.677 173.385 176.117 -0.092 0.000 1.082 321 I CA -2.855 58.368 61.300 -0.128 0.000 1.167 321 I CB 0.719 38.630 38.000 -0.150 0.000 1.312 321 I HN 0.193 nan 8.210 nan 0.000 0.493 322 P HA 0.105 nan 4.420 nan 0.000 0.271 322 P C 0.912 178.174 177.300 -0.064 0.000 1.233 322 P CA 0.099 63.160 63.100 -0.064 0.000 0.764 322 P CB 1.581 33.253 31.700 -0.046 0.000 0.825 323 A N 5.831 128.607 122.820 -0.074 0.000 1.870 323 A HA -0.294 4.026 4.320 0.000 0.000 0.219 323 A C 2.292 179.833 177.584 -0.071 0.000 1.224 323 A CA 2.961 54.947 52.037 -0.085 0.000 0.650 323 A CB -1.714 17.264 19.000 -0.035 0.000 0.836 323 A HN 0.559 nan 8.150 nan 0.000 0.454 324 A N -0.477 122.318 122.820 -0.041 0.000 1.881 324 A HA -0.039 4.281 4.320 0.000 0.000 0.219 324 A C 2.617 180.186 177.584 -0.024 0.000 1.215 324 A CA 3.348 55.365 52.037 -0.033 0.000 0.648 324 A CB -1.434 17.553 19.000 -0.022 0.000 0.832 324 A HN 1.494 nan 8.150 nan 0.000 0.455 325 A N -0.688 122.122 122.820 -0.017 0.000 1.884 325 A HA -0.200 4.120 4.320 0.000 0.000 0.219 325 A C 2.292 179.899 177.584 0.039 0.000 1.197 325 A CA 1.862 53.901 52.037 0.004 0.000 0.637 325 A CB -0.820 18.172 19.000 -0.012 0.000 0.827 325 A HN 0.696 nan 8.150 nan 0.000 0.450 326 L N -0.955 120.281 121.223 0.021 0.000 2.079 326 L HA -0.171 4.169 4.340 0.000 0.000 0.210 326 L C 2.811 179.708 176.870 0.045 0.000 1.081 326 L CA 1.349 56.231 54.840 0.070 0.000 0.752 326 L CB -0.309 41.763 42.059 0.021 0.000 0.896 326 L HN 0.432 nan 8.230 nan 0.000 0.433 327 A N -0.675 122.130 122.820 -0.026 0.000 2.015 327 A HA -0.078 4.242 4.320 0.000 0.000 0.219 327 A C 2.207 179.787 177.584 -0.006 0.000 1.163 327 A CA 1.404 53.414 52.037 -0.044 0.000 0.646 327 A CB -0.944 18.011 19.000 -0.074 0.000 0.806 327 A HN 0.527 nan 8.150 nan 0.000 0.448 328 G N -1.956 106.859 108.800 0.025 0.000 2.411 328 G HA2 -0.126 3.835 3.960 0.000 0.000 0.213 328 G HA3 -0.126 3.835 3.960 0.000 0.000 0.213 328 G C 1.494 176.446 174.900 0.088 0.000 1.166 328 G CA 0.996 46.121 45.100 0.042 0.000 0.802 328 G HN 0.520 nan 8.290 nan 0.000 0.533 329 Y N 2.902 123.199 120.300 -0.004 0.000 2.352 329 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 329 Y C 2.838 178.749 175.900 0.018 0.000 1.136 329 Y CA 1.851 59.955 58.100 0.006 0.000 1.227 329 Y CB -0.409 38.054 38.460 0.004 0.000 0.991 329 Y HN 0.268 nan 8.280 nan 0.000 0.545 330 T N -4.017 110.435 114.554 -0.170 0.000 3.009 330 T HA 0.236 4.586 4.350 0.000 0.000 0.258 330 T C 1.850 176.482 174.700 -0.114 0.000 1.063 330 T CA 0.659 62.630 62.100 -0.214 0.000 1.139 330 T CB -0.685 68.150 68.868 -0.054 0.000 0.890 330 T HN 0.573 nan 8.240 nan 0.000 0.471 331 G N 1.679 110.446 108.800 -0.055 0.000 2.153 331 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 331 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 331 G C 0.903 175.792 174.900 -0.019 0.000 0.994 331 G CA 0.880 45.961 45.100 -0.031 0.000 0.698 331 G HN 1.272 nan 8.290 nan 0.000 0.521 332 S N 0.002 115.696 115.700 -0.011 0.000 2.723 332 S HA 0.408 4.878 4.470 0.000 0.000 0.231 332 S C 2.077 176.676 174.600 -0.002 0.000 0.967 332 S CA 1.066 59.273 58.200 0.012 0.000 0.958 332 S CB -0.460 62.767 63.200 0.045 0.000 0.778 332 S HN 2.481 nan 8.310 nan 0.000 0.537 333 G N 1.616 110.408 108.800 -0.013 0.000 2.552 333 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 333 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 333 G C -2.367 172.513 174.900 -0.033 0.000 1.234 333 G CA -0.460 44.628 45.100 -0.020 0.000 0.944 333 G HN 0.561 nan 8.290 nan 0.000 0.568 334 P HA 0.282 nan 4.420 nan 0.000 0.272 334 P C 0.359 177.622 177.300 -0.063 0.000 1.225 334 P CA -0.166 62.902 63.100 -0.053 0.000 0.800 334 P CB 0.220 31.887 31.700 -0.055 0.000 0.894 335 I N 1.076 121.601 120.570 -0.075 0.000 2.441 335 I HA 0.046 4.216 4.170 0.000 0.000 0.287 335 I C 0.520 176.618 176.117 -0.032 0.000 1.049 335 I CA 0.406 61.657 61.300 -0.081 0.000 1.381 335 I CB 0.115 38.086 38.000 -0.050 0.000 1.409 335 I HN 0.241 nan 8.210 nan 0.000 0.523 336 Q N 4.914 124.634 119.800 -0.134 0.000 2.205 336 Q HA 0.206 4.546 4.340 0.000 0.000 0.249 336 Q C 0.777 176.783 176.000 0.010 0.000 0.948 336 Q CA -0.814 54.950 55.803 -0.064 0.000 0.895 336 Q CB 1.612 30.204 28.738 -0.243 0.000 1.249 336 Q HN 0.601 nan 8.270 nan 0.000 0.458 337 L N 3.026 124.325 121.223 0.128 0.000 1.963 337 L HA -0.242 4.098 4.340 0.000 0.000 0.220 337 L C 2.018 178.890 176.870 0.003 0.000 1.076 337 L CA 2.175 56.870 54.840 -0.243 0.000 0.772 337 L CB -0.934 40.900 42.059 -0.375 0.000 0.892 337 L HN 0.940 nan 8.230 nan 0.000 0.435 338 W N -0.256 121.047 121.300 0.005 0.000 2.304 338 W HA -0.310 4.350 4.660 0.000 0.000 0.315 338 W C 1.975 178.495 176.519 0.001 0.000 1.233 338 W CA 1.356 58.650 57.345 -0.085 0.000 1.261 338 W CB -1.569 27.708 29.460 -0.304 0.000 1.150 338 W HN 0.395 nan 8.180 nan 0.000 0.494 339 Q N 0.381 119.744 119.800 -0.728 0.000 2.077 339 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 339 Q C 2.234 178.148 176.000 -0.144 0.000 0.989 339 Q CA 2.401 57.790 55.803 -0.691 0.000 0.853 339 Q CB -0.836 27.302 28.738 -1.001 0.000 0.907 339 Q HN 0.320 nan 8.270 nan 0.000 0.418 340 F N 1.482 121.353 119.950 -0.132 0.000 2.025 340 F HA -0.283 4.244 4.527 0.000 0.000 0.297 340 F C 1.844 177.655 175.800 0.018 0.000 1.132 340 F CA 1.637 59.656 58.000 0.032 0.000 1.191 340 F CB -0.424 38.739 39.000 0.272 0.000 0.963 340 F HN -0.040 nan 8.300 nan 0.000 0.481 341 L N -0.247 121.045 121.223 0.114 0.000 1.997 341 L HA -0.272 4.068 4.340 0.000 0.000 0.216 341 L C 2.509 179.307 176.870 -0.120 0.000 1.074 341 L CA 1.487 56.305 54.840 -0.037 0.000 0.763 341 L CB -1.233 40.836 42.059 0.017 0.000 0.890 341 L HN 0.310 nan 8.230 nan 0.000 0.434 342 L N 0.141 121.337 121.223 -0.045 0.000 2.051 342 L HA -0.292 4.048 4.340 0.000 0.000 0.214 342 L C 2.573 179.379 176.870 -0.108 0.000 1.076 342 L CA 2.051 56.818 54.840 -0.120 0.000 0.758 342 L CB -0.554 41.420 42.059 -0.141 0.000 0.890 342 L HN 0.351 nan 8.230 nan 0.000 0.433 343 E N -1.113 119.000 120.200 -0.146 0.000 2.072 343 E HA -0.191 4.159 4.350 0.000 0.000 0.190 343 E C 2.169 178.678 176.600 -0.150 0.000 0.982 343 E CA 0.762 57.075 56.400 -0.146 0.000 0.803 343 E CB 0.000 29.593 29.700 -0.178 0.000 0.755 343 E HN 0.423 nan 8.360 nan 0.000 0.453 344 L N 0.928 122.005 121.223 -0.243 0.000 1.990 344 L HA -0.213 4.127 4.340 0.000 0.000 0.213 344 L C 2.518 179.360 176.870 -0.048 0.000 1.072 344 L CA 1.538 56.276 54.840 -0.170 0.000 0.755 344 L CB -1.155 40.784 42.059 -0.200 0.000 0.889 344 L HN 0.350 nan 8.230 nan 0.000 0.432 345 L N -0.381 120.797 121.223 -0.073 0.000 2.549 345 L HA -0.121 4.219 4.340 0.000 0.000 0.229 345 L C 1.824 178.840 176.870 0.244 0.000 1.158 345 L CA 1.124 55.958 54.840 -0.010 0.000 0.842 345 L CB -0.654 41.212 42.059 -0.323 0.000 0.952 345 L HN 0.447 nan 8.230 nan 0.000 0.452 346 T N -6.057 108.571 114.554 0.124 0.000 3.085 346 T HA 0.105 4.455 4.350 0.000 0.000 0.264 346 T C 0.055 174.793 174.700 0.064 0.000 1.019 346 T CA -0.456 61.716 62.100 0.121 0.000 0.910 346 T CB 0.036 68.926 68.868 0.036 0.000 1.059 346 T HN 0.035 nan 8.240 nan 0.000 0.542 347 D N 0.804 121.235 120.400 0.052 0.000 2.440 347 D HA 0.370 5.010 4.640 0.000 0.000 0.239 347 D C 1.007 177.335 176.300 0.046 0.000 1.084 347 D CA -0.656 53.364 54.000 0.034 0.000 0.843 347 D CB 1.422 42.230 40.800 0.014 0.000 1.097 347 D HN -0.066 nan 8.370 nan 0.000 0.531 348 K N 0.998 121.424 120.400 0.044 0.000 2.286 348 K HA -0.101 4.219 4.320 0.000 0.000 0.203 348 K C 1.377 177.976 176.600 -0.002 0.000 1.045 348 K CA 0.872 57.179 56.287 0.034 0.000 0.935 348 K CB 0.101 32.621 32.500 0.033 0.000 0.737 348 K HN 0.305 nan 8.250 nan 0.000 0.460 349 S N 0.208 115.913 115.700 0.008 0.000 2.481 349 S HA -0.084 4.386 4.470 0.000 0.000 0.231 349 S C 1.775 176.346 174.600 -0.048 0.000 0.996 349 S CA 0.678 58.879 58.200 0.003 0.000 0.942 349 S CB -0.067 63.163 63.200 0.050 0.000 0.768 349 S HN 0.398 nan 8.310 nan 0.000 0.520 350 C N 1.224 120.501 119.300 -0.038 0.000 2.634 350 C HA 0.154 4.614 4.460 0.000 0.000 0.268 350 C C 2.307 177.039 174.990 -0.430 0.000 1.322 350 C CA -0.514 58.446 59.018 -0.097 0.000 1.737 350 C CB -1.125 26.744 27.740 0.215 0.000 1.976 350 C HN 0.571 nan 8.230 nan 0.000 0.547 351 Q N 2.001 121.669 119.800 -0.219 0.000 2.449 351 Q HA -0.185 4.155 4.340 0.000 0.000 0.214 351 Q C 2.193 178.034 176.000 -0.265 0.000 0.986 351 Q CA 1.817 57.531 55.803 -0.148 0.000 0.893 351 Q CB -0.130 28.592 28.738 -0.026 0.000 0.940 351 Q HN 0.904 nan 8.270 nan 0.000 0.477 352 S N 0.085 115.445 115.700 -0.565 0.000 2.371 352 S HA -0.117 4.353 4.470 0.000 0.000 0.224 352 S C 1.445 175.814 174.600 -0.386 0.000 1.029 352 S CA 0.929 58.834 58.200 -0.491 0.000 0.978 352 S CB -0.340 62.544 63.200 -0.526 0.000 0.833 352 S HN 0.534 nan 8.310 nan 0.000 0.466 353 F N 0.522 120.504 119.950 0.054 0.000 2.720 353 F HA 0.628 5.155 4.527 0.000 0.000 0.301 353 F C 0.385 176.223 175.800 0.065 0.000 1.103 353 F CA -1.395 56.638 58.000 0.054 0.000 1.291 353 F CB 0.141 39.172 39.000 0.052 0.000 1.086 353 F HN 0.163 nan 8.300 nan 0.000 0.592 354 I N 0.701 121.373 120.570 0.170 0.000 2.787 354 I HA 0.566 4.736 4.170 0.000 0.000 0.294 354 I C -1.179 174.986 176.117 0.080 0.000 1.365 354 I CA -0.358 61.049 61.300 0.178 0.000 1.029 354 I CB 1.989 40.137 38.000 0.247 0.000 1.313 354 I HN 0.153 nan 8.210 nan 0.000 0.431 355 S N 3.528 119.282 115.700 0.090 0.000 2.669 355 S HA 0.524 4.994 4.470 0.000 0.000 0.266 355 S C -1.882 172.792 174.600 0.123 0.000 1.149 355 S CA -0.952 57.302 58.200 0.090 0.000 0.842 355 S CB 0.472 63.766 63.200 0.157 0.000 1.160 355 S HN 0.634 nan 8.310 nan 0.000 0.487 356 W N 1.065 122.534 121.300 0.281 0.000 2.283 356 W HA 0.536 5.197 4.660 0.000 0.000 0.341 356 W C 1.884 178.543 176.519 0.233 0.000 1.206 356 W CA 0.243 57.800 57.345 0.354 0.000 1.294 356 W CB 0.894 30.646 29.460 0.487 0.000 1.154 356 W HN 0.953 nan 8.180 nan 0.000 0.613 357 T N -2.409 112.420 114.554 0.458 0.000 3.054 357 T HA 0.279 4.629 4.350 0.000 0.000 0.259 357 T C 1.434 176.219 174.700 0.142 0.000 1.092 357 T CA 0.824 63.067 62.100 0.238 0.000 1.121 357 T CB -0.123 68.852 68.868 0.178 0.000 0.912 357 T HN 1.107 nan 8.240 nan 0.000 0.489 358 G N 1.109 109.982 108.800 0.121 0.000 2.253 358 G HA2 -0.170 3.790 3.960 0.000 0.000 0.209 358 G HA3 -0.170 3.790 3.960 0.000 0.000 0.209 358 G C -0.233 174.522 174.900 -0.242 0.000 0.997 358 G CA -0.027 44.913 45.100 -0.268 0.000 0.640 358 G HN 0.687 nan 8.290 nan 0.000 0.496 359 D N 1.460 121.880 120.400 0.033 0.000 2.380 359 D HA 0.529 5.169 4.640 0.000 0.000 0.230 359 D C 1.516 177.929 176.300 0.189 0.000 1.154 359 D CA 1.308 55.349 54.000 0.067 0.000 0.859 359 D CB 0.282 41.129 40.800 0.078 0.000 1.045 359 D HN 1.155 nan 8.370 nan 0.000 0.495 360 G N 4.080 112.941 108.800 0.101 0.000 2.684 360 G HA2 -0.342 3.619 3.960 0.000 0.000 0.342 360 G HA3 -0.342 3.619 3.960 0.000 0.000 0.342 360 G C 0.736 175.796 174.900 0.268 0.000 1.316 360 G CA 0.642 45.736 45.100 -0.009 0.000 0.994 360 G HN 0.700 nan 8.290 nan 0.000 0.541 361 W N 1.909 123.486 121.300 0.461 0.000 3.433 361 W HA 0.468 5.128 4.660 0.000 0.000 0.376 361 W C 1.084 178.089 176.519 0.810 0.000 1.160 361 W CA -0.182 57.644 57.345 0.801 0.000 1.832 361 W CB 0.217 30.043 29.460 0.611 0.000 1.011 361 W HN 0.477 nan 8.180 nan 0.000 0.766 362 E N 1.935 122.661 120.200 0.876 0.000 2.200 362 E HA 0.275 4.626 4.350 0.000 0.000 0.283 362 E C -0.655 176.326 176.600 0.635 0.000 1.015 362 E CA -0.662 56.074 56.400 0.559 0.000 0.819 362 E CB 0.617 30.516 29.700 0.333 0.000 1.081 362 E HN 0.059 nan 8.360 nan 0.000 0.397 363 F N 2.037 122.067 119.950 0.132 0.000 2.629 363 F HA 0.627 5.154 4.527 0.000 0.000 0.316 363 F C -1.108 174.723 175.800 0.053 0.000 1.081 363 F CA -1.336 56.659 58.000 -0.008 0.000 0.954 363 F CB 1.109 39.878 39.000 -0.384 0.000 1.337 363 F HN 0.239 nan 8.300 nan 0.000 0.474 364 K N 1.716 122.198 120.400 0.137 0.000 2.426 364 K HA 0.666 4.986 4.320 0.000 0.000 0.251 364 K C -1.863 174.848 176.600 0.185 0.000 0.941 364 K CA -0.827 55.522 56.287 0.104 0.000 0.808 364 K CB 2.145 34.707 32.500 0.103 0.000 1.265 364 K HN 0.938 nan 8.250 nan 0.000 0.432 365 L N 4.252 125.596 121.223 0.201 0.000 2.494 365 L HA 0.200 4.540 4.340 0.000 0.000 0.251 365 L C 1.303 178.263 176.870 0.150 0.000 1.119 365 L CA -0.596 54.361 54.840 0.194 0.000 1.026 365 L CB 0.849 43.022 42.059 0.189 0.000 1.370 365 L HN 0.803 nan 8.230 nan 0.000 0.426 366 S N -0.560 115.230 115.700 0.149 0.000 2.402 366 S HA -0.202 4.268 4.470 0.000 0.000 0.233 366 S C 0.674 175.339 174.600 0.109 0.000 1.030 366 S CA 1.245 59.520 58.200 0.125 0.000 1.003 366 S CB -0.130 63.132 63.200 0.103 0.000 0.813 366 S HN 0.662 nan 8.310 nan 0.000 0.477 367 D N 0.825 121.303 120.400 0.129 0.000 2.429 367 D HA 0.441 5.081 4.640 0.000 0.000 0.255 367 D C -2.302 174.019 176.300 0.035 0.000 1.257 367 D CA -2.181 51.872 54.000 0.088 0.000 0.890 367 D CB 1.388 42.296 40.800 0.179 0.000 1.267 367 D HN -0.091 nan 8.370 nan 0.000 0.521 368 P HA -0.147 nan 4.420 nan 0.000 0.214 368 P C 0.811 178.105 177.300 -0.010 0.000 1.169 368 P CA 1.102 64.120 63.100 -0.137 0.000 0.908 368 P CB 0.313 31.587 31.700 -0.710 0.000 0.791 369 D N -0.775 119.593 120.400 -0.053 0.000 2.170 369 D HA -0.229 4.411 4.640 0.000 0.000 0.193 369 D C 1.882 178.177 176.300 -0.008 0.000 1.004 369 D CA 1.439 55.437 54.000 -0.005 0.000 0.860 369 D CB -0.718 40.073 40.800 -0.016 0.000 0.931 369 D HN 0.286 nan 8.370 nan 0.000 0.448 370 E N 0.500 120.676 120.200 -0.040 0.000 2.072 370 E HA -0.097 4.253 4.350 0.000 0.000 0.190 370 E C 2.019 178.518 176.600 -0.168 0.000 0.982 370 E CA 0.678 56.989 56.400 -0.148 0.000 0.803 370 E CB -0.182 29.365 29.700 -0.255 0.000 0.755 370 E HN 0.127 nan 8.360 nan 0.000 0.453 371 V N 1.254 121.129 119.914 -0.065 0.000 2.261 371 V HA -0.269 3.851 4.120 0.000 0.000 0.246 371 V C 2.484 178.671 176.094 0.155 0.000 1.047 371 V CA 2.007 64.350 62.300 0.070 0.000 1.015 371 V CB -1.266 30.660 31.823 0.172 0.000 0.642 371 V HN 0.445 nan 8.190 nan 0.000 0.446 372 A N -0.129 122.768 122.820 0.129 0.000 1.978 372 A HA -0.284 4.036 4.320 0.000 0.000 0.220 372 A C 2.361 180.010 177.584 0.109 0.000 1.170 372 A CA 2.229 54.349 52.037 0.138 0.000 0.636 372 A CB -0.583 18.491 19.000 0.123 0.000 0.810 372 A HN 0.508 nan 8.150 nan 0.000 0.448 373 R N -0.500 120.030 120.500 0.049 0.000 2.073 373 R HA -0.076 4.264 4.340 0.000 0.000 0.234 373 R C 2.457 178.763 176.300 0.010 0.000 1.134 373 R CA 1.726 57.831 56.100 0.008 0.000 0.952 373 R CB -0.231 30.052 30.300 -0.028 0.000 0.850 373 R HN 0.549 nan 8.270 nan 0.000 0.433 374 R N -0.568 119.964 120.500 0.054 0.000 2.062 374 R HA -0.181 4.160 4.340 0.000 0.000 0.231 374 R C 2.183 178.518 176.300 0.058 0.000 1.136 374 R CA 1.637 57.820 56.100 0.139 0.000 0.948 374 R CB -0.712 29.766 30.300 0.297 0.000 0.845 374 R HN 0.460 nan 8.270 nan 0.000 0.430 375 W N 1.568 122.696 121.300 -0.287 0.000 2.315 375 W HA -0.200 4.460 4.660 0.000 0.000 0.323 375 W C 1.763 178.002 176.519 -0.467 0.000 1.233 375 W CA 1.954 58.767 57.345 -0.887 0.000 1.267 375 W CB -0.702 28.346 29.460 -0.686 0.000 1.160 375 W HN 0.179 nan 8.180 nan 0.000 0.474 376 G N 0.826 109.445 108.800 -0.303 0.000 2.440 376 G HA2 -0.375 3.585 3.960 0.000 0.000 0.218 376 G HA3 -0.375 3.585 3.960 0.000 0.000 0.218 376 G C 1.611 176.309 174.900 -0.336 0.000 1.154 376 G CA 1.372 46.258 45.100 -0.356 0.000 0.767 376 G HN 0.378 nan 8.290 nan 0.000 0.552 377 K N 0.158 120.430 120.400 -0.214 0.000 2.362 377 K HA 0.005 4.325 4.320 0.000 0.000 0.200 377 K C 2.440 178.925 176.600 -0.192 0.000 1.046 377 K CA 0.766 56.958 56.287 -0.158 0.000 0.952 377 K CB -0.034 32.420 32.500 -0.077 0.000 0.753 377 K HN 0.251 nan 8.250 nan 0.000 0.466 378 R N 0.645 120.971 120.500 -0.290 0.000 2.127 378 R HA 0.046 4.386 4.340 0.000 0.000 0.217 378 R C 0.686 176.763 176.300 -0.371 0.000 1.074 378 R CA 1.086 57.024 56.100 -0.270 0.000 0.991 378 R CB 0.379 30.525 30.300 -0.256 0.000 0.895 378 R HN -0.062 nan 8.270 nan 0.000 0.450 379 K N 1.182 121.249 120.400 -0.555 0.000 2.576 379 K HA 0.160 4.481 4.320 0.000 0.000 0.209 379 K C -0.624 175.770 176.600 -0.345 0.000 1.049 379 K CA -0.216 55.769 56.287 -0.504 0.000 1.140 379 K CB 0.467 32.512 32.500 -0.758 0.000 0.871 379 K HN 0.216 nan 8.250 nan 0.000 0.479 380 N N 2.674 121.215 118.700 -0.265 0.000 2.686 380 N HA -0.163 4.577 4.740 0.000 0.000 0.261 380 N C -0.857 174.547 175.510 -0.176 0.000 1.001 380 N CA 0.887 53.827 53.050 -0.184 0.000 0.764 380 N CB -0.447 37.955 38.487 -0.141 0.000 0.898 380 N HN 0.234 nan 8.380 nan 0.000 0.544 381 K N -0.232 120.048 120.400 -0.199 0.000 2.687 381 K HA 0.256 4.576 4.320 0.000 0.000 0.197 381 K C -1.756 174.779 176.600 -0.108 0.000 1.049 381 K CA -1.539 54.655 56.287 -0.154 0.000 1.030 381 K CB 1.796 34.184 32.500 -0.188 0.000 1.261 381 K HN -0.036 nan 8.250 nan 0.000 0.565 382 P HA -0.179 nan 4.420 nan 0.000 0.216 382 P C 0.580 177.859 177.300 -0.036 0.000 1.153 382 P CA 1.220 64.287 63.100 -0.055 0.000 0.858 382 P CB 0.377 32.049 31.700 -0.046 0.000 0.789 383 K N -1.075 119.305 120.400 -0.033 0.000 2.668 383 K HA 0.071 4.391 4.320 0.000 0.000 0.204 383 K C 0.721 177.318 176.600 -0.005 0.000 1.016 383 K CA 0.053 56.330 56.287 -0.017 0.000 1.131 383 K CB -0.970 31.520 32.500 -0.017 0.000 0.891 383 K HN 0.247 nan 8.250 nan 0.000 0.499 384 M N 2.439 122.036 119.600 -0.005 0.000 2.255 384 M HA 0.103 4.583 4.480 0.000 0.000 0.336 384 M C -0.488 175.839 176.300 0.045 0.000 1.135 384 M CA -0.418 54.900 55.300 0.031 0.000 1.145 384 M CB 0.508 33.131 32.600 0.038 0.000 1.473 384 M HN 0.331 nan 8.290 nan 0.000 0.462 385 N N 1.562 120.299 118.700 0.062 0.000 2.961 385 N HA 0.121 4.861 4.740 0.000 0.000 0.245 385 N C -0.553 174.997 175.510 0.067 0.000 1.404 385 N CA -0.780 52.310 53.050 0.068 0.000 0.880 385 N CB -0.036 38.485 38.487 0.057 0.000 1.461 385 N HN 0.597 nan 8.380 nan 0.000 0.510 386 Y N -0.030 120.254 120.300 -0.026 0.000 2.315 386 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 386 Y C 2.069 177.950 175.900 -0.031 0.000 1.154 386 Y CA 2.237 60.304 58.100 -0.055 0.000 1.229 386 Y CB 0.055 38.449 38.460 -0.110 0.000 0.980 386 Y HN 0.851 nan 8.280 nan 0.000 0.540 387 E N 0.424 120.659 120.200 0.059 0.000 2.049 387 E HA -0.230 4.120 4.350 0.000 0.000 0.198 387 E C 2.053 178.609 176.600 -0.073 0.000 1.007 387 E CA 2.226 58.639 56.400 0.022 0.000 0.809 387 E CB -0.098 29.637 29.700 0.058 0.000 0.749 387 E HN 0.475 nan 8.360 nan 0.000 0.450 388 K N 0.049 120.415 120.400 -0.056 0.000 1.991 388 K HA -0.061 4.259 4.320 0.000 0.000 0.207 388 K C 2.364 178.882 176.600 -0.137 0.000 1.045 388 K CA 1.136 57.389 56.287 -0.056 0.000 0.937 388 K CB -0.502 31.996 32.500 -0.003 0.000 0.720 388 K HN 0.171 nan 8.250 nan 0.000 0.438 389 L N 1.793 122.907 121.223 -0.183 0.000 2.064 389 L HA -0.333 4.007 4.340 0.000 0.000 0.216 389 L C 2.578 179.178 176.870 -0.450 0.000 1.077 389 L CA 2.048 56.676 54.840 -0.355 0.000 0.766 389 L CB -0.487 41.355 42.059 -0.360 0.000 0.890 389 L HN 0.342 nan 8.230 nan 0.000 0.435 390 S N -0.397 114.973 115.700 -0.550 0.000 2.353 390 S HA -0.326 4.144 4.470 0.000 0.000 0.222 390 S C 2.020 176.472 174.600 -0.247 0.000 1.035 390 S CA 1.273 59.167 58.200 -0.510 0.000 1.025 390 S CB -0.600 62.303 63.200 -0.494 0.000 0.902 390 S HN 0.437 nan 8.310 nan 0.000 0.440 391 R N 1.982 122.387 120.500 -0.158 0.000 2.133 391 R HA -0.050 4.290 4.340 0.000 0.000 0.247 391 R C 2.387 178.671 176.300 -0.026 0.000 1.151 391 R CA 1.887 57.958 56.100 -0.049 0.000 0.971 391 R CB -1.480 28.824 30.300 0.007 0.000 0.866 391 R HN 0.585 nan 8.270 nan 0.000 0.447 392 G N -0.167 108.551 108.800 -0.137 0.000 2.422 392 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 392 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 392 G C 1.393 176.119 174.900 -0.291 0.000 1.146 392 G CA 0.945 45.917 45.100 -0.214 0.000 0.769 392 G HN 0.338 nan 8.290 nan 0.000 0.547 393 L N -0.267 120.832 121.223 -0.207 0.000 2.093 393 L HA 0.012 4.352 4.340 0.000 0.000 0.208 393 L C 3.112 179.770 176.870 -0.352 0.000 1.085 393 L CA 0.735 55.529 54.840 -0.076 0.000 0.755 393 L CB -0.305 41.638 42.059 -0.194 0.000 0.904 393 L HN 0.097 nan 8.230 nan 0.000 0.435 394 R N -0.724 119.513 120.500 -0.439 0.000 2.117 394 R HA -0.218 4.122 4.340 0.000 0.000 0.243 394 R C 2.169 178.056 176.300 -0.688 0.000 1.143 394 R CA 1.726 57.367 56.100 -0.765 0.000 0.968 394 R CB -0.606 29.521 30.300 -0.288 0.000 0.863 394 R HN 0.338 nan 8.270 nan 0.000 0.444 395 Y N -0.997 119.056 120.300 -0.412 0.000 2.574 395 Y HA -0.171 4.379 4.550 0.000 0.000 0.294 395 Y C 1.489 177.244 175.900 -0.242 0.000 1.142 395 Y CA 0.895 58.813 58.100 -0.303 0.000 1.314 395 Y CB -0.048 38.213 38.460 -0.332 0.000 0.991 395 Y HN 0.074 nan 8.280 nan 0.000 0.555 396 Y N -2.679 117.564 120.300 -0.095 0.000 2.519 396 Y HA -0.140 4.410 4.550 0.000 0.000 0.287 396 Y C 1.598 177.588 175.900 0.150 0.000 1.128 396 Y CA -0.187 57.923 58.100 0.018 0.000 1.282 396 Y CB -0.749 37.720 38.460 0.015 0.000 1.027 396 Y HN 0.102 nan 8.280 nan 0.000 0.551 397 Y N 0.253 120.714 120.300 0.268 0.000 2.036 397 Y HA -0.289 4.261 4.550 0.000 0.000 0.273 397 Y C 2.549 178.531 175.900 0.136 0.000 1.135 397 Y CA 1.235 59.412 58.100 0.129 0.000 1.106 397 Y CB -1.313 37.111 38.460 -0.060 0.000 0.976 397 Y HN 0.100 nan 8.280 nan 0.000 0.483 398 D N 0.444 120.994 120.400 0.250 0.000 2.116 398 D HA -0.202 4.438 4.640 0.000 0.000 0.193 398 D C 1.511 177.926 176.300 0.191 0.000 0.998 398 D CA 1.729 55.828 54.000 0.165 0.000 0.836 398 D CB -0.200 40.660 40.800 0.100 0.000 0.951 398 D HN 0.340 nan 8.370 nan 0.000 0.449 399 K N -0.153 120.372 120.400 0.209 0.000 2.515 399 K HA -0.031 4.289 4.320 0.000 0.000 0.196 399 K C 0.097 176.811 176.600 0.189 0.000 1.038 399 K CA 0.556 56.958 56.287 0.191 0.000 0.967 399 K CB -0.398 32.231 32.500 0.214 0.000 0.780 399 K HN 0.311 nan 8.250 nan 0.000 0.483 400 N N 0.134 119.003 118.700 0.282 0.000 2.756 400 N HA -0.199 4.541 4.740 0.000 0.000 0.248 400 N C 0.203 175.726 175.510 0.021 0.000 1.062 400 N CA 0.136 53.314 53.050 0.213 0.000 0.696 400 N CB -1.120 37.445 38.487 0.130 0.000 0.946 400 N HN 0.244 nan 8.380 nan 0.000 0.548 401 I N -0.779 119.826 120.570 0.058 0.000 3.300 401 I HA 0.266 4.436 4.170 0.000 0.000 0.279 401 I C 0.629 176.662 176.117 -0.139 0.000 1.172 401 I CA 0.707 61.918 61.300 -0.149 0.000 1.431 401 I CB 0.345 38.224 38.000 -0.202 0.000 1.240 401 I HN 0.097 nan 8.210 nan 0.000 0.453 402 I N -0.525 120.070 120.570 0.042 0.000 2.752 402 I HA 0.317 4.487 4.170 0.000 0.000 0.295 402 I C -1.046 175.383 176.117 0.519 0.000 1.219 402 I CA -0.531 60.848 61.300 0.132 0.000 1.030 402 I CB 2.663 40.673 38.000 0.017 0.000 1.259 402 I HN 0.045 nan 8.210 nan 0.000 0.423 403 H N 2.450 121.703 119.070 0.306 0.000 2.834 403 H HA 0.445 5.001 4.556 0.000 0.000 0.369 403 H C -1.051 174.432 175.328 0.258 0.000 1.174 403 H CA -1.154 55.098 56.048 0.340 0.000 1.165 403 H CB 2.944 32.802 29.762 0.160 0.000 1.820 403 H HN 0.353 nan 8.280 nan 0.000 0.558 404 K N 0.585 121.084 120.400 0.165 0.000 2.143 404 K HA 0.188 4.508 4.320 0.000 0.000 0.272 404 K C -0.793 175.674 176.600 -0.221 0.000 1.001 404 K CA -0.403 55.748 56.287 -0.228 0.000 0.915 404 K CB 1.065 33.343 32.500 -0.370 0.000 1.047 404 K HN 0.439 nan 8.250 nan 0.000 0.458 405 T N 3.406 117.784 114.554 -0.292 0.000 2.863 405 T HA 0.284 4.634 4.350 0.000 0.000 0.299 405 T C -0.300 174.282 174.700 -0.196 0.000 0.973 405 T CA -0.333 61.657 62.100 -0.182 0.000 0.994 405 T CB 0.234 69.007 68.868 -0.158 0.000 0.961 405 T HN 0.691 nan 8.240 nan 0.000 0.552 406 A N 2.611 125.335 122.820 -0.159 0.000 2.546 406 A HA 0.502 4.822 4.320 0.000 0.000 0.243 406 A C 1.632 179.142 177.584 -0.123 0.000 1.063 406 A CA 0.429 52.378 52.037 -0.147 0.000 0.757 406 A CB -0.538 18.389 19.000 -0.122 0.000 0.991 406 A HN 1.336 nan 8.150 nan 0.000 0.503 407 G N 1.729 110.454 108.800 -0.125 0.000 2.284 407 G HA2 -0.181 3.779 3.960 0.000 0.000 0.230 407 G HA3 -0.181 3.779 3.960 0.000 0.000 0.230 407 G C 0.272 175.098 174.900 -0.124 0.000 1.021 407 G CA 0.459 45.495 45.100 -0.107 0.000 0.619 407 G HN 0.780 nan 8.290 nan 0.000 0.510 408 K N 0.681 120.991 120.400 -0.149 0.000 2.164 408 K HA 0.618 4.938 4.320 0.000 0.000 0.258 408 K C -0.025 176.434 176.600 -0.236 0.000 0.951 408 K CA -0.819 55.369 56.287 -0.166 0.000 0.844 408 K CB 1.952 34.372 32.500 -0.133 0.000 1.099 408 K HN 0.319 nan 8.250 nan 0.000 0.435 409 R N 1.676 121.993 120.500 -0.304 0.000 2.368 409 R HA 0.160 4.500 4.340 0.000 0.000 0.302 409 R C -0.609 175.420 176.300 -0.451 0.000 1.002 409 R CA -0.291 55.486 56.100 -0.537 0.000 0.929 409 R CB 0.357 30.143 30.300 -0.856 0.000 1.073 409 R HN 0.506 nan 8.270 nan 0.000 0.464 410 Y N -0.308 120.000 120.300 0.013 0.000 3.234 410 Y HA -0.202 4.348 4.550 0.000 0.000 0.207 410 Y C -1.061 174.895 175.900 0.094 0.000 1.316 410 Y CA -0.225 57.965 58.100 0.149 0.000 1.309 410 Y CB -2.198 36.264 38.460 0.004 0.000 1.408 410 Y HN 0.210 nan 8.280 nan 0.000 0.544 411 V N 0.685 120.606 119.914 0.012 0.000 2.524 411 V HA 0.658 4.778 4.120 0.000 0.000 0.297 411 V C -0.303 175.569 176.094 -0.369 0.000 1.035 411 V CA -1.186 61.039 62.300 -0.126 0.000 0.867 411 V CB 1.715 33.450 31.823 -0.147 0.000 1.004 411 V HN 0.179 nan 8.190 nan 0.000 0.426 412 Y N 2.512 122.434 120.300 -0.631 0.000 2.790 412 Y HA 0.809 5.359 4.550 0.000 0.000 0.323 412 Y C 0.145 175.593 175.900 -0.753 0.000 1.230 412 Y CA -1.383 56.329 58.100 -0.647 0.000 1.121 412 Y CB 1.625 39.698 38.460 -0.646 0.000 1.328 412 Y HN 0.555 nan 8.280 nan 0.000 0.514 413 R N 0.645 121.089 120.500 -0.094 0.000 2.536 413 R HA 0.416 4.756 4.340 0.000 0.000 0.269 413 R C -2.221 174.241 176.300 0.271 0.000 1.113 413 R CA -0.573 55.652 56.100 0.208 0.000 0.948 413 R CB 0.847 31.287 30.300 0.235 0.000 1.237 413 R HN 0.506 nan 8.270 nan 0.000 0.441 414 F N 3.647 123.887 119.950 0.484 0.000 2.543 414 F HA 0.052 4.579 4.527 0.000 0.000 0.375 414 F C 1.621 177.455 175.800 0.057 0.000 1.075 414 F CA 0.163 58.217 58.000 0.090 0.000 1.225 414 F CB 1.486 40.349 39.000 -0.228 0.000 1.099 414 F HN 0.438 nan 8.300 nan 0.000 0.561 415 V N 0.651 120.603 119.914 0.063 0.000 3.645 415 V HA 0.106 4.226 4.120 0.000 0.000 0.275 415 V C 0.753 176.824 176.094 -0.040 0.000 1.356 415 V CA -0.204 62.085 62.300 -0.017 0.000 1.051 415 V CB -0.929 30.683 31.823 -0.352 0.000 0.828 415 V HN 0.810 nan 8.190 nan 0.000 0.441 416 C N 0.503 119.725 119.300 -0.131 0.000 2.639 416 C HA 0.397 4.857 4.460 0.000 0.000 0.360 416 C C 0.927 175.838 174.990 -0.132 0.000 1.351 416 C CA -0.180 58.733 59.018 -0.175 0.000 2.408 416 C CB 0.123 27.665 27.740 -0.331 0.000 2.517 416 C HN 0.588 nan 8.230 nan 0.000 0.696 417 D N 0.846 121.190 120.400 -0.094 0.000 2.545 417 D HA 0.120 4.760 4.640 0.000 0.000 0.227 417 D C 1.053 177.311 176.300 -0.069 0.000 1.150 417 D CA 0.146 54.139 54.000 -0.011 0.000 1.046 417 D CB -0.116 40.690 40.800 0.009 0.000 1.098 417 D HN 0.635 nan 8.370 nan 0.000 0.502 418 L N 1.573 122.701 121.223 -0.159 0.000 2.072 418 L HA -0.142 4.198 4.340 0.000 0.000 0.205 418 L C 2.541 179.433 176.870 0.036 0.000 1.079 418 L CA 0.598 55.263 54.840 -0.292 0.000 0.752 418 L CB -0.207 41.252 42.059 -1.001 0.000 0.906 418 L HN 0.288 nan 8.230 nan 0.000 0.436 419 Q N -0.234 119.773 119.800 0.345 0.000 2.112 419 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 419 Q C 2.342 178.449 176.000 0.178 0.000 0.987 419 Q CA 2.004 58.007 55.803 0.332 0.000 0.858 419 Q CB -0.112 28.806 28.738 0.300 0.000 0.905 419 Q HN 0.456 nan 8.270 nan 0.000 0.420 420 S N 0.472 116.249 115.700 0.127 0.000 2.414 420 S HA -0.066 4.404 4.470 0.000 0.000 0.227 420 S C 1.710 176.365 174.600 0.093 0.000 1.022 420 S CA 0.431 58.687 58.200 0.094 0.000 0.958 420 S CB -0.033 63.209 63.200 0.071 0.000 0.797 420 S HN 0.205 nan 8.310 nan 0.000 0.493 421 L N 1.609 122.874 121.223 0.070 0.000 2.068 421 L HA 0.204 4.545 4.340 0.000 0.000 0.204 421 L C 1.807 178.760 176.870 0.138 0.000 1.076 421 L CA 1.660 56.555 54.840 0.091 0.000 0.753 421 L CB -0.535 41.532 42.059 0.013 0.000 0.910 421 L HN 0.242 nan 8.230 nan 0.000 0.439 422 L N -0.878 120.397 121.223 0.087 0.000 2.209 422 L HA 0.236 4.576 4.340 0.000 0.000 0.207 422 L C 1.556 178.539 176.870 0.188 0.000 1.094 422 L CA 0.704 55.590 54.840 0.076 0.000 0.790 422 L CB -0.533 41.517 42.059 -0.014 0.000 0.932 422 L HN 0.515 nan 8.230 nan 0.000 0.447 423 G N -1.083 107.849 108.800 0.221 0.000 2.132 423 G HA2 -0.278 3.682 3.960 0.000 0.000 0.228 423 G HA3 -0.278 3.682 3.960 0.000 0.000 0.228 423 G C -0.368 174.719 174.900 0.312 0.000 1.000 423 G CA -0.381 44.854 45.100 0.225 0.000 0.693 423 G HN 0.186 nan 8.290 nan 0.000 0.515 424 Y N 0.407 120.740 120.300 0.055 0.000 2.462 424 Y HA 0.668 5.218 4.550 0.000 0.000 0.346 424 Y C 0.784 176.742 175.900 0.096 0.000 0.976 424 Y CA -0.596 57.532 58.100 0.047 0.000 1.044 424 Y CB 2.001 40.482 38.460 0.036 0.000 1.230 424 Y HN 0.373 nan 8.280 nan 0.000 0.455 425 T N -0.311 114.302 114.554 0.099 0.000 2.928 425 T HA 0.362 4.712 4.350 0.000 0.000 0.284 425 T C -2.267 172.298 174.700 -0.225 0.000 1.008 425 T CA -2.309 59.757 62.100 -0.057 0.000 1.057 425 T CB 2.000 70.796 68.868 -0.120 0.000 1.018 425 T HN 0.256 nan 8.240 nan 0.000 0.493 426 P HA -0.150 nan 4.420 nan 0.000 0.215 426 P C 1.290 178.217 177.300 -0.621 0.000 1.163 426 P CA 1.221 63.781 63.100 -0.900 0.000 0.894 426 P CB 0.064 31.150 31.700 -1.023 0.000 0.791 427 E N -0.268 119.800 120.200 -0.221 0.000 2.085 427 E HA -0.205 4.146 4.350 0.000 0.000 0.194 427 E C 1.916 178.468 176.600 -0.080 0.000 0.994 427 E CA 1.289 57.672 56.400 -0.029 0.000 0.801 427 E CB -0.876 28.794 29.700 -0.049 0.000 0.743 427 E HN 0.450 nan 8.360 nan 0.000 0.453 428 E N 0.233 120.362 120.200 -0.118 0.000 2.038 428 E HA -0.181 4.169 4.350 0.000 0.000 0.195 428 E C 2.189 178.759 176.600 -0.050 0.000 1.000 428 E CA 1.179 57.529 56.400 -0.084 0.000 0.803 428 E CB -0.279 29.356 29.700 -0.107 0.000 0.750 428 E HN 0.234 nan 8.360 nan 0.000 0.448 429 L N 0.642 121.804 121.223 -0.102 0.000 1.989 429 L HA -0.219 4.122 4.340 0.000 0.000 0.211 429 L C 2.637 179.387 176.870 -0.201 0.000 1.071 429 L CA 1.252 56.004 54.840 -0.147 0.000 0.749 429 L CB -1.062 40.800 42.059 -0.328 0.000 0.890 429 L HN 0.227 nan 8.230 nan 0.000 0.431 430 H N 0.338 119.261 119.070 -0.246 0.000 2.289 430 H HA -0.196 4.360 4.556 0.000 0.000 0.294 430 H C 2.332 177.612 175.328 -0.080 0.000 1.095 430 H CA 1.760 57.691 56.048 -0.195 0.000 1.256 430 H CB -0.466 29.177 29.762 -0.198 0.000 1.359 430 H HN 0.408 nan 8.280 nan 0.000 0.487 431 A N 1.382 124.237 122.820 0.058 0.000 1.859 431 A HA -0.210 4.111 4.320 0.000 0.000 0.217 431 A C 2.714 180.312 177.584 0.025 0.000 1.198 431 A CA 2.008 54.061 52.037 0.026 0.000 0.629 431 A CB -0.827 18.172 19.000 -0.001 0.000 0.830 431 A HN 0.284 nan 8.150 nan 0.000 0.446 432 M N -0.776 118.837 119.600 0.021 0.000 2.144 432 M HA -0.143 4.337 4.480 0.000 0.000 0.260 432 M C 1.774 178.100 176.300 0.044 0.000 1.067 432 M CA 1.409 56.730 55.300 0.033 0.000 1.095 432 M CB -0.499 32.137 32.600 0.059 0.000 1.365 432 M HN 0.414 nan 8.290 nan 0.000 0.406 433 L N -0.919 120.338 121.223 0.057 0.000 2.558 433 L HA -0.002 4.339 4.340 0.000 0.000 0.225 433 L C -0.358 176.564 176.870 0.087 0.000 1.128 433 L CA -0.120 54.773 54.840 0.089 0.000 0.868 433 L CB -0.349 41.797 42.059 0.144 0.000 1.006 433 L HN 0.267 nan 8.230 nan 0.000 0.454 434 D N -0.364 120.077 120.400 0.068 0.000 2.746 434 D HA -0.129 4.511 4.640 0.000 0.000 0.236 434 D C -0.221 176.122 176.300 0.073 0.000 1.129 434 D CA 0.334 54.367 54.000 0.056 0.000 0.691 434 D CB -1.598 39.226 40.800 0.041 0.000 1.077 434 D HN -0.060 nan 8.370 nan 0.000 0.432 435 V N 0.331 120.306 119.914 0.102 0.000 2.599 435 V HA -0.084 4.036 4.120 0.000 0.000 0.300 435 V C 1.950 178.072 176.094 0.047 0.000 1.034 435 V CA 0.671 63.041 62.300 0.117 0.000 1.115 435 V CB 1.384 33.306 31.823 0.164 0.000 0.934 435 V HN 0.273 nan 8.190 nan 0.000 0.485 436 K N 5.213 125.643 120.400 0.051 0.000 1.965 436 K HA 0.020 4.340 4.320 0.000 0.000 0.214 436 K C -0.888 175.712 176.600 0.000 0.000 1.042 436 K CA 0.485 56.786 56.287 0.024 0.000 0.950 436 K CB -0.822 31.696 32.500 0.031 0.000 0.733 436 K HN 0.700 nan 8.250 nan 0.000 0.441 437 P HA 0.000 nan 4.420 nan 0.000 0.216 437 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 437 P CB 0.000 31.705 31.700 0.008 0.000 0.726