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_A DATA FIRST_RESID 302 DATA SEQUENCE GTFKDYVRDR ADLNKDKPVI PAAALAGYTG SGPIQLWQFL LELLTDKSCQ DATA SEQUENCE SFISWTGDGW EFKLSDPDEV ARRWGKRKNK PKMNYEKLSR GLRYYYDKNI DATA SEQUENCE IHKTAGKRYV YRFVCDLQSL LGYTPEELHA MLDVKPDA 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 0.000 174.940 174.900 0.067 0.000 0.946 302 G CA 0.000 45.130 45.100 0.051 0.000 0.502 303 T N -0.609 113.994 114.554 0.082 0.000 2.994 303 T HA 0.484 4.834 4.350 -0.000 0.000 0.322 303 T C 1.318 176.142 174.700 0.207 0.000 1.199 303 T CA 0.214 62.386 62.100 0.120 0.000 0.945 303 T CB 0.411 69.345 68.868 0.111 0.000 1.754 303 T HN 0.630 nan 8.240 nan 0.000 0.571 304 F N 1.151 121.143 119.950 0.070 0.000 2.118 304 F HA 0.226 4.753 4.527 -0.000 0.000 0.293 304 F C 2.630 178.504 175.800 0.122 0.000 1.102 304 F CA 1.439 59.511 58.000 0.120 0.000 1.247 304 F CB -0.604 38.449 39.000 0.089 0.000 1.017 304 F HN 0.619 nan 8.300 nan 0.000 0.475 305 K N 0.357 120.728 120.400 -0.048 0.000 2.127 305 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 305 K C 1.720 178.228 176.600 -0.153 0.000 1.047 305 K CA 2.105 58.283 56.287 -0.182 0.000 0.927 305 K CB -0.444 32.029 32.500 -0.046 0.000 0.716 305 K HN 0.310 nan 8.250 nan 0.000 0.450 306 D N -0.028 120.351 120.400 -0.035 0.000 2.088 306 D HA -0.223 4.417 4.640 -0.000 0.000 0.191 306 D C 1.831 178.131 176.300 -0.002 0.000 0.992 306 D CA 1.301 55.300 54.000 -0.002 0.000 0.831 306 D CB -0.730 40.101 40.800 0.051 0.000 0.973 306 D HN 0.277 nan 8.370 nan 0.000 0.447 307 Y N 2.083 122.332 120.300 -0.086 0.000 2.228 307 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 307 Y C 2.143 177.945 175.900 -0.163 0.000 1.178 307 Y CA 0.838 58.895 58.100 -0.073 0.000 1.202 307 Y CB -0.403 38.077 38.460 0.033 0.000 0.974 307 Y HN -0.203 nan 8.280 nan 0.000 0.527 308 V N 0.718 120.382 119.914 -0.417 0.000 2.255 308 V HA -0.253 3.867 4.120 -0.000 0.000 0.243 308 V C 2.584 178.492 176.094 -0.309 0.000 1.038 308 V CA 2.167 64.165 62.300 -0.502 0.000 1.008 308 V CB -0.782 30.683 31.823 -0.596 0.000 0.645 308 V HN 0.315 nan 8.190 nan 0.000 0.449 309 R N 0.192 120.561 120.500 -0.218 0.000 2.091 309 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 309 R C 1.998 178.225 176.300 -0.120 0.000 1.136 309 R CA 2.192 58.209 56.100 -0.139 0.000 0.959 309 R CB -0.568 29.675 30.300 -0.094 0.000 0.856 309 R HN 0.569 nan 8.270 nan 0.000 0.437 310 D N 0.272 120.601 120.400 -0.118 0.000 2.103 310 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 310 D C 2.040 178.273 176.300 -0.112 0.000 0.997 310 D CA 1.443 55.393 54.000 -0.084 0.000 0.833 310 D CB -0.243 40.535 40.800 -0.037 0.000 0.961 310 D HN 0.323 nan 8.370 nan 0.000 0.447 311 R N 0.225 120.605 120.500 -0.199 0.000 2.153 311 R HA 0.108 4.448 4.340 -0.000 0.000 0.218 311 R C 2.119 178.332 176.300 -0.145 0.000 1.072 311 R CA 0.725 56.712 56.100 -0.188 0.000 0.990 311 R CB 0.020 30.138 30.300 -0.303 0.000 0.889 311 R HN 0.073 nan 8.270 nan 0.000 0.452 312 A N 0.695 123.422 122.820 -0.155 0.000 2.067 312 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 312 A C 1.489 179.027 177.584 -0.077 0.000 1.156 312 A CA 1.066 53.036 52.037 -0.112 0.000 0.683 312 A CB -0.174 18.752 19.000 -0.124 0.000 0.808 312 A HN 0.171 nan 8.150 nan 0.000 0.455 313 D N -0.415 119.941 120.400 -0.074 0.000 2.280 313 D HA -0.122 4.518 4.640 -0.000 0.000 0.206 313 D C 0.909 177.187 176.300 -0.037 0.000 0.988 313 D CA 0.546 54.516 54.000 -0.049 0.000 0.886 313 D CB -0.308 40.466 40.800 -0.044 0.000 0.914 313 D HN 0.515 nan 8.370 nan 0.000 0.473 314 L N -0.553 120.645 121.223 -0.042 0.000 2.439 314 L HA 0.175 4.515 4.340 -0.000 0.000 0.269 314 L C 0.583 177.438 176.870 -0.025 0.000 1.179 314 L CA -0.141 54.681 54.840 -0.031 0.000 0.828 314 L CB 0.715 42.755 42.059 -0.033 0.000 1.106 314 L HN -0.079 nan 8.230 nan 0.000 0.467 315 N N 1.223 119.912 118.700 -0.017 0.000 2.801 315 N HA 0.039 4.779 4.740 -0.000 0.000 0.280 315 N C 0.570 176.075 175.510 -0.008 0.000 0.835 315 N CA 0.421 53.464 53.050 -0.011 0.000 1.145 315 N CB 0.324 38.805 38.487 -0.009 0.000 1.516 315 N HN 0.618 nan 8.380 nan 0.000 1.122 316 K N 0.393 120.788 120.400 -0.008 0.000 6.581 316 K HA -0.193 4.127 4.320 -0.000 0.000 0.456 316 K C 0.335 176.933 176.600 -0.004 0.000 0.402 316 K CA 2.398 58.681 56.287 -0.006 0.000 1.893 316 K CB -1.386 31.110 32.500 -0.006 0.000 0.843 316 K HN 0.572 nan 8.250 nan 0.000 0.751 317 D N -0.674 119.725 120.400 -0.001 0.000 2.407 317 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 317 D C 0.290 176.593 176.300 0.006 0.000 1.083 317 D CA -0.133 53.869 54.000 0.004 0.000 0.844 317 D CB 0.205 41.010 40.800 0.008 0.000 0.967 317 D HN 0.094 nan 8.370 nan 0.000 0.506 318 K N 3.367 123.768 120.400 0.002 0.000 2.322 318 K HA 0.208 4.528 4.320 -0.000 0.000 0.283 318 K C -2.437 174.163 176.600 -0.000 0.000 1.042 318 K CA -1.668 54.620 56.287 0.003 0.000 0.958 318 K CB 0.754 33.253 32.500 -0.001 0.000 0.984 318 K HN -0.063 nan 8.250 nan 0.000 0.473 319 P HA 0.030 nan 4.420 nan 0.000 0.285 319 P C 0.529 177.820 177.300 -0.014 0.000 1.259 319 P CA -0.447 62.651 63.100 -0.002 0.000 0.794 319 P CB 1.354 33.054 31.700 -0.000 0.000 0.940 320 V N 3.724 123.619 119.914 -0.032 0.000 2.278 320 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 320 V C 1.489 177.555 176.094 -0.047 0.000 1.062 320 V CA 1.681 63.940 62.300 -0.068 0.000 1.038 320 V CB -0.741 30.981 31.823 -0.168 0.000 0.646 320 V HN 0.512 nan 8.190 nan 0.000 0.447 321 I N 2.336 122.884 120.570 -0.036 0.000 2.621 321 I HA 0.304 4.474 4.170 -0.000 0.000 0.276 321 I C -2.691 173.411 176.117 -0.025 0.000 1.118 321 I CA -1.944 59.342 61.300 -0.025 0.000 1.159 321 I CB 0.827 38.812 38.000 -0.024 0.000 1.357 321 I HN 0.204 nan 8.210 nan 0.000 0.513 322 P HA 0.119 nan 4.420 nan 0.000 0.271 322 P C 0.970 178.262 177.300 -0.014 0.000 1.233 322 P CA 0.071 63.167 63.100 -0.005 0.000 0.764 322 P CB 1.670 33.375 31.700 0.008 0.000 0.825 323 A N 5.524 128.337 122.820 -0.013 0.000 1.929 323 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 323 A C 2.256 179.823 177.584 -0.029 0.000 1.211 323 A CA 2.813 54.827 52.037 -0.037 0.000 0.657 323 A CB -1.602 17.435 19.000 0.061 0.000 0.827 323 A HN 0.557 nan 8.150 nan 0.000 0.462 324 A N -0.653 122.173 122.820 0.011 0.000 1.902 324 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 324 A C 2.547 180.141 177.584 0.016 0.000 1.181 324 A CA 2.401 54.446 52.037 0.013 0.000 0.623 324 A CB -1.089 17.925 19.000 0.022 0.000 0.818 324 A HN 1.275 nan 8.150 nan 0.000 0.443 325 A N -0.662 122.168 122.820 0.018 0.000 1.902 325 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 325 A C 2.136 179.754 177.584 0.057 0.000 1.181 325 A CA 1.729 53.785 52.037 0.033 0.000 0.623 325 A CB -0.581 18.430 19.000 0.019 0.000 0.818 325 A HN 0.686 nan 8.150 nan 0.000 0.443 326 L N -0.213 121.023 121.223 0.023 0.000 2.027 326 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 326 L C 2.673 179.593 176.870 0.083 0.000 1.074 326 L CA 2.168 57.037 54.840 0.049 0.000 0.745 326 L CB -0.903 41.123 42.059 -0.054 0.000 0.898 326 L HN 0.337 nan 8.230 nan 0.000 0.433 327 A N -0.377 122.450 122.820 0.011 0.000 1.892 327 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 327 A C 2.344 179.961 177.584 0.056 0.000 1.188 327 A CA 1.856 53.904 52.037 0.020 0.000 0.631 327 A CB -1.692 17.305 19.000 -0.005 0.000 0.822 327 A HN 0.548 nan 8.150 nan 0.000 0.447 328 G N -1.531 107.307 108.800 0.063 0.000 2.480 328 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 328 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 328 G C 1.569 176.529 174.900 0.101 0.000 1.200 328 G CA 1.322 46.463 45.100 0.069 0.000 0.782 328 G HN 0.662 nan 8.290 nan 0.000 0.554 329 Y N 2.381 122.686 120.300 0.010 0.000 2.241 329 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 329 Y C 2.876 178.789 175.900 0.021 0.000 1.166 329 Y CA 2.398 60.507 58.100 0.014 0.000 1.203 329 Y CB -0.142 38.327 38.460 0.016 0.000 0.977 329 Y HN 0.307 nan 8.280 nan 0.000 0.529 330 T N -4.009 110.555 114.554 0.018 0.000 3.022 330 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 330 T C 1.530 176.211 174.700 -0.033 0.000 1.060 330 T CA 0.324 62.387 62.100 -0.061 0.000 1.013 330 T CB -0.315 68.618 68.868 0.108 0.000 0.982 330 T HN 0.634 nan 8.240 nan 0.000 0.508 331 G N 2.249 111.046 108.800 -0.004 0.000 2.305 331 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.287 331 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.287 331 G C 0.781 175.695 174.900 0.023 0.000 1.036 331 G CA 0.663 45.764 45.100 0.002 0.000 0.887 331 G HN 1.158 nan 8.290 nan 0.000 0.505 332 S N -0.598 115.133 115.700 0.051 0.000 2.720 332 S HA 0.448 4.918 4.470 -0.000 0.000 0.222 332 S C 1.868 176.507 174.600 0.066 0.000 0.958 332 S CA 0.870 59.119 58.200 0.082 0.000 0.943 332 S CB -0.069 63.215 63.200 0.140 0.000 0.779 332 S HN 2.477 nan 8.310 nan 0.000 0.526 333 G N 1.604 110.428 108.800 0.040 0.000 2.593 333 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.237 333 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.237 333 G C -2.756 172.160 174.900 0.027 0.000 1.312 333 G CA -0.640 44.478 45.100 0.030 0.000 0.896 333 G HN 0.500 nan 8.290 nan 0.000 0.574 334 P HA 0.332 nan 4.420 nan 0.000 0.267 334 P C 0.579 177.892 177.300 0.021 0.000 1.195 334 P CA -0.041 63.064 63.100 0.009 0.000 0.773 334 P CB 0.288 31.988 31.700 0.000 0.000 0.837 335 I N 1.748 122.322 120.570 0.007 0.000 2.845 335 I HA -0.084 4.086 4.170 -0.000 0.000 0.296 335 I C -0.216 175.955 176.117 0.090 0.000 1.216 335 I CA 0.621 61.933 61.300 0.020 0.000 1.438 335 I CB -0.228 37.792 38.000 0.034 0.000 1.342 335 I HN 0.285 nan 8.210 nan 0.000 0.577 336 Q N 6.072 125.899 119.800 0.045 0.000 2.309 336 Q HA 0.305 4.645 4.340 -0.000 0.000 0.264 336 Q C 0.784 176.844 176.000 0.101 0.000 1.008 336 Q CA -0.797 55.099 55.803 0.154 0.000 0.853 336 Q CB 2.083 30.918 28.738 0.162 0.000 1.314 336 Q HN 0.832 nan 8.270 nan 0.000 0.448 337 L N 2.798 124.133 121.223 0.186 0.000 2.034 337 L HA -0.251 4.089 4.340 -0.000 0.000 0.217 337 L C 2.042 178.888 176.870 -0.041 0.000 1.077 337 L CA 2.072 56.687 54.840 -0.376 0.000 0.769 337 L CB -0.247 41.525 42.059 -0.479 0.000 0.890 337 L HN 0.872 nan 8.230 nan 0.000 0.435 338 W N -0.551 120.758 121.300 0.015 0.000 2.381 338 W HA -0.192 4.468 4.660 -0.000 0.000 0.301 338 W C 1.948 178.510 176.519 0.070 0.000 1.205 338 W CA 1.012 58.333 57.345 -0.039 0.000 1.285 338 W CB -1.355 27.925 29.460 -0.300 0.000 1.133 338 W HN 0.296 nan 8.180 nan 0.000 0.521 339 Q N 0.158 119.246 119.800 -1.186 0.000 2.181 339 Q HA -0.190 4.150 4.340 -0.000 0.000 0.205 339 Q C 2.172 178.008 176.000 -0.272 0.000 0.980 339 Q CA 2.110 57.270 55.803 -1.073 0.000 0.862 339 Q CB -0.623 27.445 28.738 -1.115 0.000 0.905 339 Q HN 0.296 nan 8.270 nan 0.000 0.429 340 F N 1.413 121.223 119.950 -0.232 0.000 2.039 340 F HA -0.192 4.335 4.527 -0.000 0.000 0.294 340 F C 1.786 177.578 175.800 -0.013 0.000 1.130 340 F CA 1.316 59.295 58.000 -0.034 0.000 1.189 340 F CB -0.386 38.677 39.000 0.105 0.000 0.983 340 F HN -0.068 nan 8.300 nan 0.000 0.471 341 L N 0.215 121.423 121.223 -0.025 0.000 2.081 341 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 341 L C 2.494 179.323 176.870 -0.069 0.000 1.080 341 L CA 1.313 56.081 54.840 -0.120 0.000 0.754 341 L CB -1.427 40.645 42.059 0.021 0.000 0.893 341 L HN 0.357 nan 8.230 nan 0.000 0.433 342 L N 0.438 121.703 121.223 0.071 0.000 2.083 342 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 342 L C 2.456 179.324 176.870 -0.003 0.000 1.083 342 L CA 1.801 56.690 54.840 0.081 0.000 0.752 342 L CB -0.753 41.275 42.059 -0.051 0.000 0.899 342 L HN 0.290 nan 8.230 nan 0.000 0.433 343 E N -0.348 119.796 120.200 -0.092 0.000 2.023 343 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 343 E C 2.212 178.755 176.600 -0.094 0.000 1.003 343 E CA 1.991 58.337 56.400 -0.090 0.000 0.809 343 E CB -0.324 29.313 29.700 -0.105 0.000 0.755 343 E HN 0.590 nan 8.360 nan 0.000 0.449 344 L N 0.847 121.946 121.223 -0.208 0.000 2.129 344 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 344 L C 2.583 179.438 176.870 -0.025 0.000 1.087 344 L CA 0.819 55.587 54.840 -0.120 0.000 0.757 344 L CB -0.568 41.383 42.059 -0.179 0.000 0.896 344 L HN 0.345 nan 8.230 nan 0.000 0.434 345 L N -0.181 121.019 121.223 -0.038 0.000 2.275 345 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 345 L C 2.157 179.185 176.870 0.263 0.000 1.119 345 L CA 1.665 56.501 54.840 -0.006 0.000 0.790 345 L CB -0.846 41.056 42.059 -0.262 0.000 0.919 345 L HN 0.476 nan 8.230 nan 0.000 0.443 346 T N -5.004 109.654 114.554 0.174 0.000 3.145 346 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 346 T C 0.345 175.077 174.700 0.054 0.000 1.039 346 T CA -0.399 61.778 62.100 0.129 0.000 0.928 346 T CB -0.032 68.870 68.868 0.056 0.000 1.029 346 T HN 0.025 nan 8.240 nan 0.000 0.554 347 D N 1.208 121.637 120.400 0.047 0.000 2.464 347 D HA 0.289 4.929 4.640 -0.000 0.000 0.243 347 D C 0.951 177.262 176.300 0.018 0.000 1.104 347 D CA -0.505 53.509 54.000 0.022 0.000 0.883 347 D CB 1.616 42.425 40.800 0.015 0.000 1.050 347 D HN 0.009 nan 8.370 nan 0.000 0.524 348 K N 1.238 121.647 120.400 0.015 0.000 2.189 348 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 348 K C 1.650 178.228 176.600 -0.037 0.000 1.046 348 K CA 1.722 58.011 56.287 0.002 0.000 0.928 348 K CB 0.182 32.682 32.500 0.001 0.000 0.720 348 K HN 0.225 nan 8.250 nan 0.000 0.458 349 S N -0.465 115.210 115.700 -0.040 0.000 2.400 349 S HA -0.169 4.301 4.470 -0.000 0.000 0.232 349 S C 1.820 176.312 174.600 -0.181 0.000 1.025 349 S CA 1.331 59.487 58.200 -0.074 0.000 0.993 349 S CB -0.302 62.882 63.200 -0.026 0.000 0.808 349 S HN 0.455 nan 8.310 nan 0.000 0.478 350 C N 1.801 121.002 119.300 -0.164 0.000 2.626 350 C HA 0.161 4.621 4.460 -0.000 0.000 0.266 350 C C 2.321 177.045 174.990 -0.443 0.000 1.317 350 C CA -0.613 58.184 59.018 -0.368 0.000 1.716 350 C CB -1.401 26.420 27.740 0.135 0.000 1.819 350 C HN 0.581 nan 8.230 nan 0.000 0.578 351 Q N 1.193 120.855 119.800 -0.229 0.000 2.308 351 Q HA -0.218 4.122 4.340 -0.000 0.000 0.209 351 Q C 2.392 178.267 176.000 -0.208 0.000 0.985 351 Q CA 1.745 57.465 55.803 -0.138 0.000 0.881 351 Q CB -0.247 28.455 28.738 -0.060 0.000 0.917 351 Q HN 0.791 nan 8.270 nan 0.000 0.443 352 S N 0.872 116.333 115.700 -0.398 0.000 2.359 352 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 352 S C 1.521 175.981 174.600 -0.234 0.000 1.039 352 S CA 1.720 59.705 58.200 -0.359 0.000 1.042 352 S CB -0.165 62.753 63.200 -0.470 0.000 0.915 352 S HN 0.527 nan 8.310 nan 0.000 0.439 353 F N -0.401 119.550 119.950 0.001 0.000 2.720 353 F HA 0.606 5.133 4.527 -0.000 0.000 0.301 353 F C 0.376 176.173 175.800 -0.006 0.000 1.103 353 F CA -1.421 56.576 58.000 -0.004 0.000 1.291 353 F CB -0.181 38.820 39.000 0.002 0.000 1.086 353 F HN 0.137 nan 8.300 nan 0.000 0.592 354 I N 1.050 121.843 120.570 0.371 0.000 2.692 354 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 354 I C -1.011 175.144 176.117 0.063 0.000 1.200 354 I CA -0.419 61.015 61.300 0.224 0.000 1.036 354 I CB 1.923 40.081 38.000 0.263 0.000 1.258 354 I HN 0.192 nan 8.210 nan 0.000 0.421 355 S N 3.852 119.558 115.700 0.010 0.000 2.636 355 S HA 0.527 4.997 4.470 -0.000 0.000 0.268 355 S C -1.712 172.846 174.600 -0.070 0.000 1.159 355 S CA -0.949 57.222 58.200 -0.047 0.000 0.815 355 S CB 0.653 63.882 63.200 0.049 0.000 1.130 355 S HN 0.548 nan 8.310 nan 0.000 0.471 356 W N 1.101 122.517 121.300 0.194 0.000 2.184 356 W HA 0.459 5.119 4.660 0.000 0.000 0.338 356 W C 1.947 178.539 176.519 0.121 0.000 1.257 356 W CA 0.345 57.825 57.345 0.225 0.000 1.243 356 W CB 0.860 30.484 29.460 0.274 0.000 1.122 356 W HN 0.951 nan 8.180 nan 0.000 0.585 357 T N -1.752 113.019 114.554 0.361 0.000 3.100 357 T HA 0.261 4.611 4.350 -0.000 0.000 0.253 357 T C 1.502 176.248 174.700 0.076 0.000 1.118 357 T CA 0.582 62.785 62.100 0.171 0.000 1.058 357 T CB -0.196 68.760 68.868 0.146 0.000 0.953 357 T HN 1.127 nan 8.240 nan 0.000 0.515 358 G N 1.011 109.826 108.800 0.025 0.000 2.241 358 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 358 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 358 G C -0.209 174.558 174.900 -0.221 0.000 0.998 358 G CA 0.081 44.978 45.100 -0.339 0.000 0.621 358 G HN 0.742 nan 8.290 nan 0.000 0.519 359 D N 0.882 121.297 120.400 0.024 0.000 2.232 359 D HA 0.548 5.188 4.640 -0.000 0.000 0.242 359 D C 1.486 177.886 176.300 0.167 0.000 1.093 359 D CA 1.310 55.355 54.000 0.075 0.000 0.845 359 D CB 0.561 41.412 40.800 0.085 0.000 1.124 359 D HN 1.127 nan 8.370 nan 0.000 0.467 360 G N 3.565 112.423 108.800 0.096 0.000 2.648 360 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.357 360 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.357 360 G C 0.580 175.478 174.900 -0.003 0.000 1.342 360 G CA 0.915 46.021 45.100 0.010 0.000 0.978 360 G HN 0.685 nan 8.290 nan 0.000 0.532 361 W N 1.751 123.237 121.300 0.310 0.000 3.325 361 W HA 0.507 5.167 4.660 -0.000 0.000 0.370 361 W C 1.103 178.067 176.519 0.741 0.000 1.169 361 W CA -0.003 57.668 57.345 0.544 0.000 1.874 361 W CB 0.194 29.952 29.460 0.497 0.000 1.076 361 W HN 0.583 nan 8.180 nan 0.000 0.684 362 E N 1.642 122.278 120.200 0.726 0.000 2.383 362 E HA 0.263 4.613 4.350 -0.000 0.000 0.264 362 E C -0.412 176.627 176.600 0.732 0.000 1.050 362 E CA -0.170 56.602 56.400 0.620 0.000 0.896 362 E CB 0.617 30.526 29.700 0.349 0.000 0.982 362 E HN 0.016 nan 8.360 nan 0.000 0.424 363 F N 1.228 121.256 119.950 0.131 0.000 2.754 363 F HA 0.647 5.174 4.527 0.000 0.000 0.320 363 F C -1.316 174.472 175.800 -0.020 0.000 1.156 363 F CA -1.369 56.617 58.000 -0.023 0.000 0.950 363 F CB 0.954 39.741 39.000 -0.356 0.000 1.388 363 F HN 0.288 nan 8.300 nan 0.000 0.485 364 K N 0.604 120.944 120.400 -0.100 0.000 2.532 364 K HA 0.648 4.968 4.320 -0.000 0.000 0.265 364 K C -2.138 174.437 176.600 -0.042 0.000 0.948 364 K CA -0.751 55.432 56.287 -0.175 0.000 0.842 364 K CB 2.512 34.971 32.500 -0.069 0.000 1.392 364 K HN 0.804 nan 8.250 nan 0.000 0.436 365 L N 3.247 124.458 121.223 -0.020 0.000 2.417 365 L HA 0.173 4.513 4.340 -0.000 0.000 0.258 365 L C 1.321 178.199 176.870 0.013 0.000 1.088 365 L CA -0.159 54.702 54.840 0.034 0.000 0.975 365 L CB 1.038 43.117 42.059 0.034 0.000 1.341 365 L HN 0.752 nan 8.230 nan 0.000 0.431 366 S N -0.770 114.964 115.700 0.057 0.000 2.440 366 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 366 S C 0.744 175.363 174.600 0.032 0.000 1.010 366 S CA 1.137 59.370 58.200 0.056 0.000 0.972 366 S CB -0.146 63.090 63.200 0.060 0.000 0.774 366 S HN 0.611 nan 8.310 nan 0.000 0.501 367 D N 0.691 121.112 120.400 0.034 0.000 2.586 367 D HA 0.430 5.070 4.640 -0.000 0.000 0.254 367 D C -2.235 174.012 176.300 -0.089 0.000 1.248 367 D CA -2.075 51.924 54.000 -0.002 0.000 0.843 367 D CB 1.281 42.163 40.800 0.137 0.000 1.332 367 D HN -0.092 nan 8.370 nan 0.000 0.523 368 P HA -0.181 nan 4.420 nan 0.000 0.214 368 P C 0.738 177.982 177.300 -0.094 0.000 1.172 368 P CA 1.331 64.279 63.100 -0.252 0.000 0.925 368 P CB 0.280 31.517 31.700 -0.772 0.000 0.793 369 D N -0.690 119.643 120.400 -0.111 0.000 2.268 369 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 369 D C 1.881 178.157 176.300 -0.039 0.000 1.010 369 D CA 1.786 55.763 54.000 -0.037 0.000 0.862 369 D CB -0.985 39.794 40.800 -0.036 0.000 0.943 369 D HN 0.298 nan 8.370 nan 0.000 0.451 370 E N 0.264 120.412 120.200 -0.086 0.000 2.051 370 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 370 E C 2.056 178.483 176.600 -0.287 0.000 0.991 370 E CA 0.696 56.991 56.400 -0.175 0.000 0.799 370 E CB -0.368 29.205 29.700 -0.212 0.000 0.748 370 E HN 0.118 nan 8.360 nan 0.000 0.449 371 V N 0.667 120.381 119.914 -0.332 0.000 2.252 371 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 371 V C 2.318 178.457 176.094 0.074 0.000 1.056 371 V CA 2.129 64.311 62.300 -0.196 0.000 1.022 371 V CB -0.969 30.812 31.823 -0.071 0.000 0.641 371 V HN 0.516 nan 8.190 nan 0.000 0.445 372 A N -0.338 122.535 122.820 0.089 0.000 1.873 372 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 372 A C 2.306 179.988 177.584 0.164 0.000 1.193 372 A CA 2.292 54.430 52.037 0.167 0.000 0.629 372 A CB -0.620 18.466 19.000 0.142 0.000 0.826 372 A HN 0.555 nan 8.150 nan 0.000 0.447 373 R N -1.287 119.259 120.500 0.076 0.000 2.083 373 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 373 R C 2.490 178.831 176.300 0.067 0.000 1.137 373 R CA 1.712 57.842 56.100 0.051 0.000 0.951 373 R CB -0.307 30.005 30.300 0.020 0.000 0.851 373 R HN 0.405 nan 8.270 nan 0.000 0.434 374 R N 0.248 120.807 120.500 0.098 0.000 2.073 374 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 374 R C 1.949 178.387 176.300 0.231 0.000 1.134 374 R CA 1.710 57.920 56.100 0.183 0.000 0.952 374 R CB -0.536 29.900 30.300 0.226 0.000 0.850 374 R HN 0.477 nan 8.270 nan 0.000 0.433 375 W N 0.506 121.814 121.300 0.013 0.000 2.358 375 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 375 W C 1.528 177.856 176.519 -0.318 0.000 1.208 375 W CA 1.417 58.475 57.345 -0.477 0.000 1.274 375 W CB -0.414 28.840 29.460 -0.343 0.000 1.138 375 W HN 0.213 nan 8.180 nan 0.000 0.515 376 G N 1.262 109.970 108.800 -0.152 0.000 2.421 376 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.216 376 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.216 376 G C 1.595 176.329 174.900 -0.278 0.000 1.171 376 G CA 1.324 46.260 45.100 -0.273 0.000 0.775 376 G HN 0.312 nan 8.290 nan 0.000 0.543 377 K N 0.299 120.607 120.400 -0.153 0.000 2.032 377 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 377 K C 2.558 179.049 176.600 -0.183 0.000 1.048 377 K CA 1.506 57.723 56.287 -0.117 0.000 0.927 377 K CB -0.198 32.284 32.500 -0.030 0.000 0.712 377 K HN 0.123 nan 8.250 nan 0.000 0.441 378 R N 1.220 121.575 120.500 -0.243 0.000 2.113 378 R HA -0.110 4.230 4.340 -0.000 0.000 0.244 378 R C 1.106 177.187 176.300 -0.364 0.000 1.142 378 R CA 1.999 57.926 56.100 -0.288 0.000 0.953 378 R CB -0.034 30.000 30.300 -0.444 0.000 0.860 378 R HN 0.220 nan 8.270 nan 0.000 0.438 379 K N 0.224 120.297 120.400 -0.544 0.000 2.440 379 K HA 0.173 4.493 4.320 -0.000 0.000 0.206 379 K C -0.555 175.855 176.600 -0.317 0.000 1.025 379 K CA -0.103 55.905 56.287 -0.465 0.000 1.135 379 K CB 0.297 32.395 32.500 -0.671 0.000 0.856 379 K HN 0.211 nan 8.250 nan 0.000 0.502 380 N N 2.635 121.184 118.700 -0.251 0.000 2.610 380 N HA -0.133 4.607 4.740 -0.000 0.000 0.271 380 N C -1.037 174.371 175.510 -0.170 0.000 1.146 380 N CA 0.720 53.668 53.050 -0.170 0.000 0.711 380 N CB -0.443 37.967 38.487 -0.129 0.000 0.883 380 N HN 0.197 nan 8.380 nan 0.000 0.548 381 K N 0.089 120.380 120.400 -0.181 0.000 2.992 381 K HA 0.236 4.556 4.320 -0.000 0.000 0.178 381 K C -1.902 174.638 176.600 -0.099 0.000 1.122 381 K CA -1.274 54.924 56.287 -0.147 0.000 0.926 381 K CB 1.500 33.878 32.500 -0.203 0.000 1.121 381 K HN 0.004 nan 8.250 nan 0.000 0.610 382 P HA -0.179 nan 4.420 nan 0.000 0.218 382 P C 0.886 178.171 177.300 -0.024 0.000 1.146 382 P CA 1.137 64.211 63.100 -0.042 0.000 0.820 382 P CB 0.466 32.145 31.700 -0.034 0.000 0.778 383 K N -1.815 118.571 120.400 -0.024 0.000 2.487 383 K HA 0.102 4.422 4.320 -0.000 0.000 0.192 383 K C 0.919 177.524 176.600 0.008 0.000 1.027 383 K CA -0.099 56.184 56.287 -0.006 0.000 1.054 383 K CB -0.555 31.941 32.500 -0.006 0.000 0.824 383 K HN 0.237 nan 8.250 nan 0.000 0.510 384 M N 2.700 122.301 119.600 0.003 0.000 2.252 384 M HA -0.076 4.404 4.480 -0.000 0.000 0.329 384 M C -0.303 176.039 176.300 0.070 0.000 1.101 384 M CA 0.192 55.518 55.300 0.044 0.000 1.117 384 M CB -0.021 32.603 32.600 0.040 0.000 1.563 384 M HN 0.323 nan 8.290 nan 0.000 0.445 385 N N 2.190 120.948 118.700 0.097 0.000 2.961 385 N HA 0.122 4.862 4.740 -0.000 0.000 0.245 385 N C -0.455 175.131 175.510 0.127 0.000 1.404 385 N CA -0.767 52.346 53.050 0.105 0.000 0.880 385 N CB -0.027 38.511 38.487 0.085 0.000 1.461 385 N HN 0.618 nan 8.380 nan 0.000 0.510 386 Y N -0.052 120.256 120.300 0.014 0.000 2.315 386 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 386 Y C 1.996 177.910 175.900 0.024 0.000 1.154 386 Y CA 2.275 60.374 58.100 -0.001 0.000 1.229 386 Y CB 0.161 38.581 38.460 -0.068 0.000 0.980 386 Y HN 0.858 nan 8.280 nan 0.000 0.540 387 E N 0.232 120.534 120.200 0.170 0.000 2.118 387 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 387 E C 1.886 178.475 176.600 -0.019 0.000 0.992 387 E CA 1.795 58.256 56.400 0.101 0.000 0.804 387 E CB -0.013 29.753 29.700 0.111 0.000 0.741 387 E HN 0.536 nan 8.360 nan 0.000 0.458 388 K N 0.163 120.556 120.400 -0.011 0.000 2.099 388 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 388 K C 2.339 178.904 176.600 -0.058 0.000 1.047 388 K CA 0.718 56.999 56.287 -0.010 0.000 0.963 388 K CB -0.200 32.324 32.500 0.040 0.000 0.759 388 K HN 0.161 nan 8.250 nan 0.000 0.451 389 L N 1.890 123.066 121.223 -0.078 0.000 2.079 389 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 389 L C 2.397 179.065 176.870 -0.337 0.000 1.081 389 L CA 1.751 56.492 54.840 -0.164 0.000 0.752 389 L CB -0.374 41.583 42.059 -0.170 0.000 0.896 389 L HN 0.242 nan 8.230 nan 0.000 0.433 390 S N -0.956 114.434 115.700 -0.517 0.000 2.419 390 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 390 S C 2.174 176.622 174.600 -0.255 0.000 1.016 390 S CA 0.503 58.394 58.200 -0.515 0.000 0.974 390 S CB -0.444 62.394 63.200 -0.602 0.000 0.786 390 S HN 0.407 nan 8.310 nan 0.000 0.492 391 R N 1.755 122.129 120.500 -0.210 0.000 2.062 391 R HA 0.066 4.406 4.340 -0.000 0.000 0.231 391 R C 2.572 178.720 176.300 -0.253 0.000 1.136 391 R CA 1.767 57.736 56.100 -0.217 0.000 0.948 391 R CB -1.834 28.379 30.300 -0.145 0.000 0.845 391 R HN 0.529 nan 8.270 nan 0.000 0.430 392 G N 1.412 110.118 108.800 -0.158 0.000 2.586 392 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 392 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 392 G C 1.677 176.342 174.900 -0.391 0.000 1.216 392 G CA 1.077 46.080 45.100 -0.162 0.000 0.786 392 G HN 0.360 nan 8.290 nan 0.000 0.583 393 L N -0.109 120.914 121.223 -0.333 0.000 2.197 393 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 393 L C 3.051 179.725 176.870 -0.327 0.000 1.095 393 L CA 0.963 55.619 54.840 -0.305 0.000 0.764 393 L CB -0.172 41.616 42.059 -0.451 0.000 0.897 393 L HN 0.206 nan 8.230 nan 0.000 0.436 394 R N -1.766 118.631 120.500 -0.171 0.000 2.276 394 R HA -0.078 4.262 4.340 -0.000 0.000 0.203 394 R C 1.229 177.631 176.300 0.169 0.000 1.017 394 R CA 0.497 56.723 56.100 0.209 0.000 1.010 394 R CB 0.101 30.442 30.300 0.069 0.000 0.900 394 R HN 0.313 nan 8.270 nan 0.000 0.469 395 Y N -1.678 118.569 120.300 -0.089 0.000 2.466 395 Y HA 0.046 4.596 4.550 -0.000 0.000 0.272 395 Y C 0.905 176.725 175.900 -0.133 0.000 1.169 395 Y CA -0.071 57.964 58.100 -0.108 0.000 1.285 395 Y CB 0.199 38.544 38.460 -0.192 0.000 1.078 395 Y HN 0.002 nan 8.280 nan 0.000 0.523 396 Y N -2.746 117.583 120.300 0.048 0.000 2.490 396 Y HA -0.087 4.463 4.550 -0.000 0.000 0.285 396 Y C 1.634 177.490 175.900 -0.073 0.000 1.117 396 Y CA -0.069 57.991 58.100 -0.066 0.000 1.262 396 Y CB -0.966 37.384 38.460 -0.184 0.000 1.043 396 Y HN 0.116 nan 8.280 nan 0.000 0.553 397 Y N 0.030 120.355 120.300 0.042 0.000 2.193 397 Y HA -0.285 4.265 4.550 -0.000 0.000 0.285 397 Y C 2.189 178.065 175.900 -0.041 0.000 1.166 397 Y CA 1.822 59.861 58.100 -0.102 0.000 1.181 397 Y CB -0.400 37.952 38.460 -0.181 0.000 0.976 397 Y HN 0.082 nan 8.280 nan 0.000 0.520 398 D N -0.497 120.018 120.400 0.191 0.000 2.183 398 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 398 D C 1.474 177.830 176.300 0.094 0.000 0.962 398 D CA 0.849 54.922 54.000 0.121 0.000 0.849 398 D CB -0.002 40.866 40.800 0.113 0.000 0.978 398 D HN 0.169 nan 8.370 nan 0.000 0.488 399 K N 0.360 120.824 120.400 0.106 0.000 2.504 399 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 399 K C 0.335 176.960 176.600 0.042 0.000 1.036 399 K CA 0.109 56.442 56.287 0.077 0.000 0.984 399 K CB -0.081 32.490 32.500 0.119 0.000 0.788 399 K HN 0.039 nan 8.250 nan 0.000 0.488 400 N N 0.971 119.706 118.700 0.057 0.000 2.696 400 N HA -0.219 4.521 4.740 -0.000 0.000 0.256 400 N C -0.066 175.422 175.510 -0.037 0.000 1.031 400 N CA 0.491 53.563 53.050 0.037 0.000 0.730 400 N CB -0.920 37.589 38.487 0.038 0.000 0.894 400 N HN 0.296 nan 8.380 nan 0.000 0.544 401 I N -0.341 120.192 120.570 -0.062 0.000 3.523 401 I HA 0.250 4.420 4.170 -0.000 0.000 0.244 401 I C 1.131 177.157 176.117 -0.153 0.000 1.110 401 I CA 0.306 61.462 61.300 -0.239 0.000 1.517 401 I CB 0.163 37.941 38.000 -0.369 0.000 1.505 401 I HN 0.075 nan 8.210 nan 0.000 0.460 402 I N -0.157 120.332 120.570 -0.135 0.000 2.797 402 I HA 0.356 4.526 4.170 -0.000 0.000 0.307 402 I C -0.845 175.228 176.117 -0.074 0.000 1.033 402 I CA -0.627 60.617 61.300 -0.093 0.000 1.071 402 I CB 2.193 40.061 38.000 -0.220 0.000 1.255 402 I HN 0.176 nan 8.210 nan 0.000 0.445 403 H N 4.394 123.445 119.070 -0.032 0.000 2.966 403 H HA 0.268 4.824 4.556 -0.000 0.000 0.347 403 H C -1.208 174.243 175.328 0.204 0.000 1.048 403 H CA -0.837 55.242 56.048 0.052 0.000 1.295 403 H CB 1.907 31.765 29.762 0.159 0.000 1.744 403 H HN 0.470 nan 8.280 nan 0.000 0.513 404 K N 3.288 124.120 120.400 0.719 0.000 2.379 404 K HA 0.128 4.448 4.320 -0.000 0.000 0.284 404 K C -0.473 176.333 176.600 0.344 0.000 1.044 404 K CA -0.132 56.517 56.287 0.604 0.000 0.974 404 K CB 0.368 33.278 32.500 0.682 0.000 0.962 404 K HN 0.539 nan 8.250 nan 0.000 0.474 405 T N 3.149 117.766 114.554 0.105 0.000 2.751 405 T HA 0.136 4.486 4.350 -0.000 0.000 0.290 405 T C 0.149 174.850 174.700 0.001 0.000 0.919 405 T CA -0.489 61.628 62.100 0.028 0.000 1.136 405 T CB 0.817 69.674 68.868 -0.020 0.000 0.875 405 T HN 0.615 nan 8.240 nan 0.000 0.532 406 A N 2.950 125.782 122.820 0.020 0.000 2.520 406 A HA 0.528 4.848 4.320 -0.000 0.000 0.245 406 A C 1.535 179.104 177.584 -0.024 0.000 1.072 406 A CA 0.142 52.185 52.037 0.009 0.000 0.761 406 A CB -0.686 18.326 19.000 0.019 0.000 1.004 406 A HN 1.695 nan 8.150 nan 0.000 0.499 407 G N 1.601 110.377 108.800 -0.040 0.000 2.131 407 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.223 407 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.223 407 G C -0.061 174.789 174.900 -0.083 0.000 0.990 407 G CA 0.482 45.549 45.100 -0.054 0.000 0.671 407 G HN 0.887 nan 8.290 nan 0.000 0.521 408 K N -0.800 119.530 120.400 -0.117 0.000 2.536 408 K HA 0.564 4.884 4.320 -0.000 0.000 0.269 408 K C -0.297 176.146 176.600 -0.261 0.000 0.965 408 K CA -1.051 55.136 56.287 -0.165 0.000 0.860 408 K CB 1.903 34.316 32.500 -0.144 0.000 1.423 408 K HN 0.120 nan 8.250 nan 0.000 0.438 409 R N 1.254 121.538 120.500 -0.360 0.000 2.474 409 R HA 0.260 4.600 4.340 -0.000 0.000 0.295 409 R C -0.740 175.191 176.300 -0.616 0.000 0.980 409 R CA -0.605 55.105 56.100 -0.650 0.000 0.934 409 R CB 0.506 30.239 30.300 -0.944 0.000 1.101 409 R HN 0.620 nan 8.270 nan 0.000 0.469 410 Y N -1.177 118.927 120.300 -0.326 0.000 3.491 410 Y HA -0.201 4.349 4.550 -0.000 0.000 0.215 410 Y C -0.595 174.980 175.900 -0.542 0.000 1.219 410 Y CA -0.257 57.603 58.100 -0.401 0.000 1.485 410 Y CB -2.293 36.008 38.460 -0.264 0.000 1.450 410 Y HN 0.242 nan 8.280 nan 0.000 0.603 411 V N 0.203 119.761 119.914 -0.594 0.000 2.357 411 V HA 0.507 4.627 4.120 -0.000 0.000 0.281 411 V C -0.010 175.722 176.094 -0.602 0.000 1.015 411 V CA -1.264 60.719 62.300 -0.528 0.000 0.827 411 V CB 0.447 32.104 31.823 -0.277 0.000 1.018 411 V HN 0.192 nan 8.190 nan 0.000 0.432 412 Y N 2.241 122.210 120.300 -0.552 0.000 2.732 412 Y HA 0.792 5.342 4.550 -0.000 0.000 0.327 412 Y C 0.602 176.461 175.900 -0.069 0.000 1.162 412 Y CA -1.360 56.536 58.100 -0.340 0.000 1.238 412 Y CB 1.258 39.507 38.460 -0.351 0.000 1.443 412 Y HN 0.490 nan 8.280 nan 0.000 0.584 413 R N 0.872 121.649 120.500 0.461 0.000 2.745 413 R HA 0.265 4.605 4.340 -0.000 0.000 0.290 413 R C -2.112 174.411 176.300 0.371 0.000 1.260 413 R CA -0.544 55.860 56.100 0.507 0.000 1.045 413 R CB 0.242 30.764 30.300 0.371 0.000 1.257 413 R HN 0.549 nan 8.270 nan 0.000 0.400 414 F N 3.201 123.362 119.950 0.351 0.000 2.604 414 F HA -0.089 4.438 4.527 0.000 0.000 0.390 414 F C 1.454 177.273 175.800 0.033 0.000 1.053 414 F CA 0.736 58.763 58.000 0.045 0.000 1.256 414 F CB 0.702 39.639 39.000 -0.104 0.000 0.996 414 F HN 0.345 nan 8.300 nan 0.000 0.564 415 V N 1.153 121.148 119.914 0.136 0.000 3.398 415 V HA 0.055 4.175 4.120 -0.000 0.000 0.298 415 V C 0.831 176.904 176.094 -0.036 0.000 1.496 415 V CA -0.240 62.111 62.300 0.086 0.000 1.044 415 V CB -1.283 30.626 31.823 0.143 0.000 0.880 415 V HN 0.926 nan 8.190 nan 0.000 0.443 416 C N -0.599 118.609 119.300 -0.154 0.000 2.825 416 C HA 0.391 4.851 4.460 -0.000 0.000 0.279 416 C C 1.048 175.884 174.990 -0.258 0.000 1.910 416 C CA 0.133 59.009 59.018 -0.237 0.000 1.960 416 C CB 0.059 27.552 27.740 -0.412 0.000 1.951 416 C HN 0.460 nan 8.230 nan 0.000 0.587 417 D N -0.141 120.100 120.400 -0.265 0.000 3.123 417 D HA 0.246 4.886 4.640 -0.000 0.000 0.305 417 D C 1.486 177.607 176.300 -0.298 0.000 1.373 417 D CA -0.077 53.787 54.000 -0.226 0.000 0.889 417 D CB -0.191 40.542 40.800 -0.111 0.000 1.070 417 D HN 0.579 nan 8.370 nan 0.000 0.494 418 L N 0.193 121.080 121.223 -0.560 0.000 2.103 418 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 418 L C 2.534 179.220 176.870 -0.305 0.000 1.080 418 L CA 1.439 55.919 54.840 -0.601 0.000 0.764 418 L CB -0.334 41.004 42.059 -1.201 0.000 0.890 418 L HN 0.333 nan 8.230 nan 0.000 0.435 419 Q N 0.106 119.819 119.800 -0.145 0.000 2.029 419 Q HA -0.260 4.080 4.340 -0.000 0.000 0.209 419 Q C 2.227 178.267 176.000 0.066 0.000 0.999 419 Q CA 2.890 58.803 55.803 0.182 0.000 0.857 419 Q CB -0.045 28.860 28.738 0.278 0.000 0.926 419 Q HN 0.484 nan 8.270 nan 0.000 0.415 420 S N 0.904 116.614 115.700 0.016 0.000 2.370 420 S HA -0.165 4.304 4.470 -0.000 0.000 0.226 420 S C 1.851 176.460 174.600 0.015 0.000 1.033 420 S CA 1.325 59.532 58.200 0.011 0.000 1.011 420 S CB -0.449 62.752 63.200 0.002 0.000 0.852 420 S HN 0.460 nan 8.310 nan 0.000 0.457 421 L N 1.422 122.645 121.223 -0.001 0.000 1.988 421 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 421 L C 2.020 178.895 176.870 0.009 0.000 1.071 421 L CA 1.434 56.302 54.840 0.048 0.000 0.744 421 L CB -0.301 41.778 42.059 0.033 0.000 0.893 421 L HN 0.288 nan 8.230 nan 0.000 0.433 422 L N -0.719 120.504 121.223 -0.000 0.000 2.291 422 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 422 L C 1.805 178.679 176.870 0.006 0.000 1.120 422 L CA 0.838 55.702 54.840 0.041 0.000 0.799 422 L CB -0.911 41.247 42.059 0.166 0.000 0.925 422 L HN 0.666 nan 8.230 nan 0.000 0.446 423 G N -1.225 107.559 108.800 -0.028 0.000 2.225 423 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 423 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 423 G C 0.086 174.861 174.900 -0.209 0.000 0.988 423 G CA -0.005 44.999 45.100 -0.161 0.000 0.625 423 G HN 0.320 nan 8.290 nan 0.000 0.527 424 Y N 0.953 121.263 120.300 0.017 0.000 2.488 424 Y HA 0.649 5.199 4.550 -0.000 0.000 0.325 424 Y C 1.011 176.938 175.900 0.046 0.000 1.204 424 Y CA -0.010 58.092 58.100 0.003 0.000 1.229 424 Y CB 1.550 39.995 38.460 -0.025 0.000 1.274 424 Y HN 0.267 nan 8.280 nan 0.000 0.493 425 T N -1.092 113.526 114.554 0.106 0.000 2.925 425 T HA 0.307 4.657 4.350 -0.000 0.000 0.285 425 T C -2.036 172.399 174.700 -0.441 0.000 1.021 425 T CA -2.498 59.568 62.100 -0.057 0.000 1.042 425 T CB 1.874 70.700 68.868 -0.070 0.000 1.037 425 T HN 0.365 nan 8.240 nan 0.000 0.481 426 P HA -0.183 nan 4.420 nan 0.000 0.216 426 P C 0.958 177.543 177.300 -1.192 0.000 1.157 426 P CA 1.499 63.693 63.100 -1.509 0.000 0.880 426 P CB 0.189 30.963 31.700 -1.543 0.000 0.791 427 E N 0.381 120.247 120.200 -0.557 0.000 2.085 427 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 427 E C 2.125 178.584 176.600 -0.235 0.000 0.994 427 E CA 1.327 57.595 56.400 -0.219 0.000 0.801 427 E CB -0.787 28.862 29.700 -0.085 0.000 0.743 427 E HN 0.489 nan 8.360 nan 0.000 0.453 428 E N 0.206 120.270 120.200 -0.227 0.000 2.085 428 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 428 E C 2.087 178.560 176.600 -0.211 0.000 0.994 428 E CA 0.924 57.248 56.400 -0.126 0.000 0.801 428 E CB -0.200 29.503 29.700 0.006 0.000 0.743 428 E HN 0.218 nan 8.360 nan 0.000 0.453 429 L N 0.571 121.543 121.223 -0.418 0.000 2.156 429 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 429 L C 2.391 179.010 176.870 -0.419 0.000 1.095 429 L CA 0.864 55.404 54.840 -0.500 0.000 0.770 429 L CB -0.344 41.295 42.059 -0.701 0.000 0.914 429 L HN 0.184 nan 8.230 nan 0.000 0.439 430 H N -0.401 118.429 119.070 -0.400 0.000 2.321 430 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 430 H C 2.269 177.506 175.328 -0.151 0.000 1.087 430 H CA 1.369 57.245 56.048 -0.286 0.000 1.319 430 H CB -0.409 29.201 29.762 -0.253 0.000 1.379 430 H HN 0.373 nan 8.280 nan 0.000 0.501 431 A N 1.499 124.314 122.820 -0.009 0.000 1.851 431 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 431 A C 2.574 180.142 177.584 -0.027 0.000 1.195 431 A CA 2.008 54.035 52.037 -0.017 0.000 0.622 431 A CB -0.829 18.154 19.000 -0.028 0.000 0.831 431 A HN 0.323 nan 8.150 nan 0.000 0.444 432 M N -0.922 118.643 119.600 -0.058 0.000 2.435 432 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 432 M C 0.784 177.065 176.300 -0.031 0.000 1.065 432 M CA 1.089 56.357 55.300 -0.054 0.000 1.076 432 M CB -0.387 32.152 32.600 -0.100 0.000 1.403 432 M HN 0.313 nan 8.290 nan 0.000 0.454 433 L N -0.841 120.375 121.223 -0.013 0.000 2.959 433 L HA 0.210 4.550 4.340 -0.000 0.000 0.259 433 L C -0.660 176.238 176.870 0.046 0.000 1.185 433 L CA -0.397 54.463 54.840 0.033 0.000 0.998 433 L CB -0.022 42.092 42.059 0.091 0.000 1.337 433 L HN 0.167 nan 8.230 nan 0.000 0.555 434 D N 0.587 121.002 120.400 0.025 0.000 2.740 434 D HA -0.155 4.485 4.640 -0.000 0.000 0.231 434 D C -0.205 176.116 176.300 0.035 0.000 1.194 434 D CA 0.480 54.492 54.000 0.020 0.000 0.673 434 D CB -0.808 39.998 40.800 0.011 0.000 0.995 434 D HN -0.045 nan 8.370 nan 0.000 0.411 435 V N 0.511 120.455 119.914 0.049 0.000 2.583 435 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 435 V C 0.679 176.769 176.094 -0.006 0.000 1.051 435 V CA -0.143 62.191 62.300 0.058 0.000 1.010 435 V CB 1.726 33.613 31.823 0.107 0.000 0.988 435 V HN 0.143 nan 8.190 nan 0.000 0.478 436 K N 6.864 127.265 120.400 0.002 0.000 2.389 436 K HA 0.520 4.840 4.320 -0.000 0.000 0.261 436 K C -2.607 173.978 176.600 -0.025 0.000 1.014 436 K CA -2.132 54.144 56.287 -0.018 0.000 0.920 436 K CB 1.085 33.581 32.500 -0.006 0.000 1.149 436 K HN 0.333 nan 8.250 nan 0.000 0.444 437 P HA -0.042 nan 4.420 nan 0.000 0.266 437 P C -0.969 176.318 177.300 -0.023 0.000 1.180 437 P CA 0.348 63.416 63.100 -0.053 0.000 0.765 437 P CB 0.492 32.152 31.700 -0.066 0.000 0.806 438 D N -0.218 120.174 120.400 -0.012 0.000 2.385 438 D HA 0.685 5.325 4.640 -0.000 0.000 0.254 438 D C -0.133 176.161 176.300 -0.010 0.000 1.053 438 D CA -0.381 53.616 54.000 -0.005 0.000 0.992 438 D CB 0.991 41.794 40.800 0.004 0.000 1.145 438 D HN 0.355 nan 8.370 nan 0.000 0.523 439 A N 0.000 122.814 122.820 -0.011 0.000 2.254 439 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 439 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 439 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 439 A HN 0.000 nan 8.150 nan 0.000 0.486