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 1nkq_1_D DATA FIRST_RESID 302 DATA SEQUENCE SYNYLKAARK IICIGRNYAA HIKELXXXXX XQPFFFLKPT SSIVTPLSSX DATA SEQUENCE XXXXXXPANS TFNGLNEDGT NPGPIFIPRG VKVHHEIELA LIVSKHLSNV DATA SEQUENCE TKXKPEEVYD SISGVALALD LTARNVQDEA KKKGLPWTIS KGFDTFXPIS DATA SEQUENCE AIVSREKFSS YKSNLQDIFR VKCSVNGQLR QDGGTNLXLH PLHKILQHIS DATA SEQUENCE TXISLEPGDI ILTGTPAGVG ELKPGDRVHC ELLQNNDNIV DXNFECENRP DATA SEQUENCE GPYEFRE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 302 S C 0.000 174.567 174.600 -0.055 0.000 1.055 302 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 302 S CB 0.000 63.215 63.200 0.025 0.000 0.593 303 Y N 3.232 123.623 120.300 0.152 0.000 2.500 303 Y HA 0.356 4.907 4.550 0.000 0.000 0.246 303 Y C 1.936 177.848 175.900 0.020 0.000 1.146 303 Y CA -0.476 57.705 58.100 0.135 0.000 1.230 303 Y CB 0.274 38.766 38.460 0.053 0.000 1.214 303 Y HN 0.592 nan 8.280 nan 0.000 0.526 304 N N 0.543 119.367 118.700 0.207 0.000 2.192 304 N HA -0.253 4.487 4.740 0.000 0.000 0.188 304 N C 1.687 177.246 175.510 0.083 0.000 1.013 304 N CA 1.969 55.090 53.050 0.119 0.000 0.863 304 N CB -0.507 38.048 38.487 0.114 0.000 0.990 304 N HN 0.685 nan 8.380 nan 0.000 0.430 305 Y N 0.026 120.360 120.300 0.057 0.000 2.315 305 Y HA -0.072 4.479 4.550 0.000 0.000 0.288 305 Y C 1.969 177.901 175.900 0.053 0.000 1.154 305 Y CA 0.494 58.617 58.100 0.038 0.000 1.229 305 Y CB -0.570 37.901 38.460 0.017 0.000 0.980 305 Y HN -0.157 nan 8.280 nan 0.000 0.540 306 L N 1.292 122.103 121.223 -0.685 0.000 2.187 306 L HA -0.159 4.181 4.340 0.000 0.000 0.213 306 L C 2.118 178.896 176.870 -0.154 0.000 1.100 306 L CA 1.304 55.851 54.840 -0.489 0.000 0.765 306 L CB -1.010 40.817 42.059 -0.386 0.000 0.904 306 L HN 0.359 nan 8.230 nan 0.000 0.437 307 K N -1.157 119.197 120.400 -0.077 0.000 2.296 307 K HA 0.085 4.406 4.320 0.000 0.000 0.200 307 K C 1.733 178.336 176.600 0.005 0.000 1.048 307 K CA 0.913 57.193 56.287 -0.012 0.000 0.966 307 K CB 0.002 32.507 32.500 0.009 0.000 0.754 307 K HN 0.251 nan 8.250 nan 0.000 0.466 308 A N 1.063 123.891 122.820 0.013 0.000 2.308 308 A HA 0.288 4.608 4.320 0.000 0.000 0.217 308 A C 0.787 178.388 177.584 0.028 0.000 1.216 308 A CA -0.123 51.932 52.037 0.030 0.000 0.864 308 A CB 0.157 19.188 19.000 0.052 0.000 0.902 308 A HN 0.180 nan 8.150 nan 0.000 0.499 309 A N 0.306 123.137 122.820 0.019 0.000 2.376 309 A HA 0.470 4.790 4.320 0.000 0.000 0.298 309 A C 0.973 178.562 177.584 0.009 0.000 1.271 309 A CA -0.467 51.584 52.037 0.022 0.000 0.926 309 A CB -0.166 18.846 19.000 0.019 0.000 1.141 309 A HN 0.472 nan 8.150 nan 0.000 0.539 310 R N 1.005 121.507 120.500 0.004 0.000 2.193 310 R HA 0.036 4.376 4.340 0.000 0.000 0.213 310 R C 0.517 176.815 176.300 -0.003 0.000 1.055 310 R CA 1.495 57.596 56.100 0.001 0.000 0.995 310 R CB -0.033 30.265 30.300 -0.002 0.000 0.893 310 R HN 0.850 nan 8.270 nan 0.000 0.459 311 K N -0.765 119.631 120.400 -0.006 0.000 2.607 311 K HA 0.376 4.696 4.320 0.000 0.000 0.287 311 K C -1.388 175.207 176.600 -0.008 0.000 0.996 311 K CA -0.805 55.477 56.287 -0.009 0.000 0.876 311 K CB 1.369 33.858 32.500 -0.018 0.000 1.496 311 K HN -0.156 nan 8.250 nan 0.000 0.415 312 I N 2.144 122.709 120.570 -0.008 0.000 2.439 312 I HA 0.357 4.527 4.170 0.000 0.000 0.285 312 I C -1.228 174.867 176.117 -0.036 0.000 1.021 312 I CA -1.038 60.256 61.300 -0.011 0.000 1.091 312 I CB 1.449 39.454 38.000 0.008 0.000 1.242 312 I HN 0.486 nan 8.210 nan 0.000 0.439 313 I N 5.566 126.095 120.570 -0.068 0.000 2.530 313 I HA 0.599 4.769 4.170 0.000 0.000 0.297 313 I C -0.411 175.600 176.117 -0.177 0.000 1.011 313 I CA -0.486 60.748 61.300 -0.110 0.000 1.107 313 I CB 1.697 39.639 38.000 -0.095 0.000 1.285 313 I HN 0.441 nan 8.210 nan 0.000 0.436 314 C N 5.129 124.198 119.300 -0.385 0.000 2.802 314 C HA 0.696 5.156 4.460 0.000 0.000 0.307 314 C C -0.072 174.581 174.990 -0.561 0.000 1.222 314 C CA -0.904 57.781 59.018 -0.555 0.000 1.580 314 C CB 1.561 28.702 27.740 -0.998 0.000 2.119 314 C HN 0.831 nan 8.230 nan 0.000 0.479 315 I N 1.516 121.850 120.570 -0.393 0.000 2.525 315 I HA 0.705 4.875 4.170 0.000 0.000 0.301 315 I C 0.462 176.271 176.117 -0.514 0.000 0.992 315 I CA 0.305 61.245 61.300 -0.601 0.000 1.162 315 I CB 1.571 39.310 38.000 -0.436 0.000 1.332 315 I HN 0.871 nan 8.210 nan 0.000 0.458 316 G N 3.867 112.106 108.800 -0.936 0.000 2.509 316 G HA2 0.429 4.389 3.960 0.000 0.000 0.328 316 G HA3 0.429 4.389 3.960 0.000 0.000 0.328 316 G C -0.770 173.898 174.900 -0.388 0.000 1.194 316 G CA -0.971 43.745 45.100 -0.640 0.000 0.967 316 G HN 0.758 nan 8.290 nan 0.000 0.488 317 R N -0.226 120.311 120.500 0.061 0.000 2.670 317 R HA -0.218 4.122 4.340 0.000 0.000 0.240 317 R C 0.257 176.609 176.300 0.086 0.000 0.829 317 R CA 0.866 57.056 56.100 0.149 0.000 0.606 317 R CB -1.107 29.360 30.300 0.280 0.000 1.372 317 R HN 0.656 nan 8.270 nan 0.000 0.525 318 N N 0.470 119.245 118.700 0.124 0.000 2.291 318 N HA 0.069 4.809 4.740 0.000 0.000 0.244 318 N C -1.172 174.381 175.510 0.072 0.000 1.216 318 N CA -0.102 53.009 53.050 0.101 0.000 0.879 318 N CB 0.585 39.108 38.487 0.060 0.000 1.167 318 N HN 0.206 nan 8.380 nan 0.000 0.515 319 Y N 0.444 120.736 120.300 -0.014 0.000 2.373 319 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 319 Y C 0.018 175.898 175.900 -0.033 0.000 0.979 319 Y CA -0.848 57.236 58.100 -0.027 0.000 1.080 319 Y CB 1.723 40.166 38.460 -0.027 0.000 1.190 319 Y HN -0.031 nan 8.280 nan 0.000 0.446 320 A N 1.687 124.531 122.820 0.039 0.000 2.351 320 A HA 0.588 4.909 4.320 0.000 0.000 0.257 320 A C 1.100 178.696 177.584 0.020 0.000 1.087 320 A CA 0.292 52.342 52.037 0.021 0.000 0.798 320 A CB 0.350 19.343 19.000 -0.012 0.000 1.033 320 A HN 1.023 nan 8.150 nan 0.000 0.488 321 A N 0.816 123.622 122.820 -0.023 0.000 1.968 321 A HA 0.246 4.566 4.320 0.000 0.000 0.217 321 A C 0.781 178.073 177.584 -0.488 0.000 1.169 321 A CA 1.499 53.423 52.037 -0.188 0.000 0.638 321 A CB -0.348 18.589 19.000 -0.105 0.000 0.812 321 A HN 0.926 nan 8.150 nan 0.000 0.446 322 H N -3.666 115.424 119.070 0.033 0.000 3.016 322 H HA 0.479 5.035 4.556 0.000 0.000 0.362 322 H C 0.611 175.947 175.328 0.012 0.000 1.233 322 H CA -0.751 55.312 56.048 0.023 0.000 1.124 322 H CB 1.259 31.031 29.762 0.016 0.000 1.850 322 H HN -0.032 nan 8.280 nan 0.000 0.549 323 I N 0.854 121.507 120.570 0.138 0.000 2.394 323 I HA -0.211 3.959 4.170 0.000 0.000 0.251 323 I C 2.657 178.806 176.117 0.054 0.000 1.136 323 I CA 1.481 62.820 61.300 0.065 0.000 1.425 323 I CB -0.479 37.550 38.000 0.048 0.000 1.079 323 I HN 0.750 nan 8.210 nan 0.000 0.425 324 K N 1.703 122.144 120.400 0.068 0.000 2.089 324 K HA -0.196 4.124 4.320 0.000 0.000 0.210 324 K C 0.919 177.538 176.600 0.031 0.000 1.048 324 K CA 1.902 58.210 56.287 0.035 0.000 0.926 324 K CB -1.329 31.181 32.500 0.017 0.000 0.714 324 K HN 0.731 nan 8.250 nan 0.000 0.448 325 E N -0.434 119.796 120.200 0.050 0.000 2.081 325 E HA 0.690 5.040 4.350 0.000 0.000 0.276 325 E C -0.405 176.203 176.600 0.014 0.000 0.950 325 E CA -0.615 55.805 56.400 0.033 0.000 0.776 325 E CB 1.100 30.831 29.700 0.050 0.000 1.094 325 E HN 0.362 nan 8.360 nan 0.000 0.402 334 P HA 0.662 nan 4.420 nan 0.000 0.277 334 P C -0.723 176.439 177.300 -0.230 0.000 1.240 334 P CA -0.130 62.747 63.100 -0.371 0.000 0.798 334 P CB 0.332 31.550 31.700 -0.803 0.000 0.979 335 F N 0.289 119.943 119.950 -0.493 0.000 2.538 335 F HA 0.783 5.311 4.527 0.000 0.000 0.325 335 F C -1.201 174.195 175.800 -0.675 0.000 1.066 335 F CA -1.320 56.473 58.000 -0.345 0.000 0.946 335 F CB 1.137 40.032 39.000 -0.175 0.000 1.199 335 F HN 0.078 nan 8.300 nan 0.000 0.473 336 F N 1.780 121.807 119.950 0.128 0.000 2.620 336 F HA 0.800 5.327 4.527 -0.000 0.000 0.320 336 F C -0.821 175.079 175.800 0.166 0.000 1.069 336 F CA -1.332 56.663 58.000 -0.009 0.000 0.953 336 F CB 2.270 41.208 39.000 -0.103 0.000 1.322 336 F HN 0.641 nan 8.300 nan 0.000 0.479 337 F N -0.718 119.337 119.950 0.174 0.000 2.693 337 F HA 0.793 5.320 4.527 0.000 0.000 0.309 337 F C -2.233 173.632 175.800 0.107 0.000 1.129 337 F CA -1.412 56.649 58.000 0.102 0.000 0.948 337 F CB 0.881 39.940 39.000 0.098 0.000 1.315 337 F HN 0.307 nan 8.300 nan 0.000 0.447 338 L N 1.935 123.318 121.223 0.268 0.000 2.387 338 L HA 0.670 5.010 4.340 0.000 0.000 0.266 338 L C -0.486 176.533 176.870 0.248 0.000 1.059 338 L CA -1.005 53.923 54.840 0.147 0.000 0.801 338 L CB 1.879 43.991 42.059 0.088 0.000 1.223 338 L HN 0.686 nan 8.230 nan 0.000 0.456 339 K N 1.090 121.575 120.400 0.142 0.000 2.464 339 K HA 0.466 4.786 4.320 0.000 0.000 0.253 339 K C -2.625 174.003 176.600 0.047 0.000 0.933 339 K CA -1.720 54.650 56.287 0.138 0.000 0.801 339 K CB 2.320 34.916 32.500 0.160 0.000 1.271 339 K HN 0.200 nan 8.250 nan 0.000 0.430 340 P HA 0.028 nan 4.420 nan 0.000 0.275 340 P C 0.542 177.791 177.300 -0.085 0.000 1.227 340 P CA -0.341 62.728 63.100 -0.051 0.000 0.781 340 P CB 0.777 32.419 31.700 -0.097 0.000 0.906 341 T N -1.928 112.578 114.554 -0.080 0.000 2.929 341 T HA -0.152 4.198 4.350 0.000 0.000 0.271 341 T C 1.494 176.059 174.700 -0.224 0.000 1.085 341 T CA 1.403 63.451 62.100 -0.087 0.000 1.125 341 T CB -0.990 67.859 68.868 -0.032 0.000 0.874 341 T HN 0.423 nan 8.240 nan 0.000 0.494 342 S N 1.880 117.355 115.700 -0.376 0.000 2.555 342 S HA -0.022 4.448 4.470 0.000 0.000 0.230 342 S C 2.000 176.009 174.600 -0.985 0.000 0.978 342 S CA 0.568 58.145 58.200 -1.038 0.000 0.934 342 S CB -0.706 62.050 63.200 -0.741 0.000 0.766 342 S HN 0.726 nan 8.310 nan 0.000 0.533 343 S N 0.633 116.087 115.700 -0.411 0.000 2.593 343 S HA 0.311 4.781 4.470 0.000 0.000 0.217 343 S C 0.509 175.052 174.600 -0.094 0.000 0.966 343 S CA -0.613 57.474 58.200 -0.188 0.000 0.914 343 S CB -0.744 62.439 63.200 -0.029 0.000 0.776 343 S HN 0.533 nan 8.310 nan 0.000 0.523 344 I N 2.000 122.488 120.570 -0.137 0.000 2.648 344 I HA 0.245 4.416 4.170 0.000 0.000 0.284 344 I C -0.151 176.016 176.117 0.084 0.000 1.153 344 I CA -0.107 61.190 61.300 -0.005 0.000 1.426 344 I CB 1.130 39.141 38.000 0.018 0.000 1.381 344 I HN 0.105 nan 8.210 nan 0.000 0.571 345 V N 5.922 125.892 119.914 0.093 0.000 2.888 345 V HA 0.599 4.720 4.120 0.000 0.000 0.309 345 V C -0.319 175.921 176.094 0.243 0.000 1.114 345 V CA -0.169 62.221 62.300 0.151 0.000 0.940 345 V CB 2.618 34.506 31.823 0.108 0.000 1.021 345 V HN 0.897 nan 8.190 nan 0.000 0.426 346 T N 4.476 119.176 114.554 0.242 0.000 2.924 346 T HA 0.712 5.062 4.350 0.000 0.000 0.291 346 T C -2.974 171.795 174.700 0.115 0.000 1.045 346 T CA -2.242 59.988 62.100 0.217 0.000 1.015 346 T CB 1.938 70.681 68.868 -0.208 0.000 1.103 346 T HN 0.615 nan 8.240 nan 0.000 0.496 347 P HA 0.051 nan 4.420 nan 0.000 0.267 347 P C 1.059 178.201 177.300 -0.263 0.000 1.201 347 P CA -0.247 62.500 63.100 -0.587 0.000 0.775 347 P CB 0.719 32.059 31.700 -0.601 0.000 0.854 348 L N 1.784 122.873 121.223 -0.223 0.000 2.187 348 L HA -0.195 4.145 4.340 0.000 0.000 0.213 348 L C 2.255 179.065 176.870 -0.100 0.000 1.100 348 L CA 2.211 56.978 54.840 -0.121 0.000 0.765 348 L CB -0.825 41.179 42.059 -0.092 0.000 0.904 348 L HN 0.495 nan 8.230 nan 0.000 0.437 349 S N -1.865 113.771 115.700 -0.107 0.000 2.556 349 S HA 0.068 4.538 4.470 0.000 0.000 0.216 349 S C 1.007 175.585 174.600 -0.035 0.000 0.970 349 S CA -0.153 58.013 58.200 -0.058 0.000 0.912 349 S CB -0.259 62.916 63.200 -0.042 0.000 0.790 349 S HN 0.410 nan 8.310 nan 0.000 0.504 359 A N 1.563 124.383 122.820 -0.001 0.000 2.024 359 A HA -0.159 4.161 4.320 0.000 0.000 0.220 359 A C 1.374 178.943 177.584 -0.026 0.000 1.164 359 A CA 1.958 53.995 52.037 0.001 0.000 0.643 359 A CB -0.498 18.505 19.000 0.004 0.000 0.806 359 A HN 0.719 nan 8.150 nan 0.000 0.451 360 N N -0.605 118.073 118.700 -0.036 0.000 2.270 360 N HA 0.039 4.779 4.740 0.000 0.000 0.198 360 N C 0.038 175.498 175.510 -0.083 0.000 1.117 360 N CA 0.613 53.626 53.050 -0.063 0.000 0.845 360 N CB -0.036 38.428 38.487 -0.040 0.000 0.980 360 N HN 0.191 nan 8.380 nan 0.000 0.486 361 S N 0.152 115.813 115.700 -0.065 0.000 2.525 361 S HA 0.312 4.782 4.470 0.000 0.000 0.278 361 S C 0.885 175.440 174.600 -0.074 0.000 1.234 361 S CA -0.404 57.768 58.200 -0.047 0.000 1.058 361 S CB 0.842 64.031 63.200 -0.019 0.000 0.983 361 S HN 0.395 nan 8.310 nan 0.000 0.495 362 T N 1.895 116.424 114.554 -0.041 0.000 3.054 362 T HA 0.364 4.714 4.350 0.000 0.000 0.255 362 T C -0.314 174.598 174.700 0.353 0.000 1.035 362 T CA -0.263 61.846 62.100 0.015 0.000 0.941 362 T CB -0.376 68.416 68.868 -0.127 0.000 1.026 362 T HN 0.507 nan 8.240 nan 0.000 0.533 363 F N 1.281 121.283 119.950 0.085 0.000 2.770 363 F HA 0.365 4.892 4.527 -0.000 0.000 0.334 363 F C -1.108 174.719 175.800 0.045 0.000 1.116 363 F CA -1.196 56.854 58.000 0.084 0.000 1.152 363 F CB 0.763 39.807 39.000 0.073 0.000 1.418 363 F HN -0.039 nan 8.300 nan 0.000 0.618 364 N N 3.911 122.215 118.700 -0.661 0.000 2.291 364 N HA 0.455 5.195 4.740 0.000 0.000 0.244 364 N C 0.169 175.272 175.510 -0.678 0.000 1.216 364 N CA 0.484 53.237 53.050 -0.494 0.000 0.879 364 N CB 0.648 38.996 38.487 -0.231 0.000 1.167 364 N HN 1.145 nan 8.380 nan 0.000 0.515 365 G N 1.012 108.938 108.800 -1.457 0.000 2.699 365 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 365 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 365 G C -0.792 173.846 174.900 -0.436 0.000 1.301 365 G CA -0.804 43.819 45.100 -0.795 0.000 0.816 365 G HN 0.136 nan 8.290 nan 0.000 0.595 366 L N 1.122 122.288 121.223 -0.094 0.000 2.439 366 L HA 0.366 4.706 4.340 0.000 0.000 0.261 366 L C 1.026 177.871 176.870 -0.042 0.000 1.153 366 L CA -1.199 53.634 54.840 -0.011 0.000 0.808 366 L CB 0.556 42.651 42.059 0.060 0.000 1.126 366 L HN 0.591 nan 8.230 nan 0.000 0.460 367 N N 0.657 119.336 118.700 -0.034 0.000 2.347 367 N HA 0.009 4.749 4.740 0.000 0.000 0.253 367 N C 0.698 176.202 175.510 -0.009 0.000 1.274 367 N CA -0.384 52.648 53.050 -0.029 0.000 0.941 367 N CB 0.628 39.097 38.487 -0.030 0.000 1.200 367 N HN 0.493 nan 8.380 nan 0.000 0.514 368 E N 0.363 120.561 120.200 -0.004 0.000 2.219 368 E HA -0.165 4.185 4.350 0.000 0.000 0.198 368 E C 0.611 177.224 176.600 0.021 0.000 0.998 368 E CA 1.077 57.481 56.400 0.008 0.000 0.818 368 E CB -0.072 29.633 29.700 0.009 0.000 0.741 368 E HN 0.414 nan 8.360 nan 0.000 0.477 369 D N -1.434 118.979 120.400 0.021 0.000 2.264 369 D HA -0.036 4.604 4.640 0.000 0.000 0.208 369 D C 1.312 177.649 176.300 0.061 0.000 0.966 369 D CA 1.215 55.241 54.000 0.045 0.000 0.864 369 D CB 0.001 40.818 40.800 0.028 0.000 0.933 369 D HN 0.310 nan 8.370 nan 0.000 0.499 370 G N -0.316 108.501 108.800 0.029 0.000 2.179 370 G HA2 -0.261 3.700 3.960 0.000 0.000 0.260 370 G HA3 -0.261 3.700 3.960 0.000 0.000 0.260 370 G C 0.688 175.591 174.900 0.004 0.000 0.977 370 G CA 0.735 45.847 45.100 0.020 0.000 0.641 370 G HN 0.461 nan 8.290 nan 0.000 0.533 371 T N -0.253 114.281 114.554 -0.034 0.000 2.918 371 T HA 0.564 4.914 4.350 0.000 0.000 0.283 371 T C 0.098 174.742 174.700 -0.092 0.000 1.001 371 T CA 0.338 62.339 62.100 -0.166 0.000 1.041 371 T CB 1.026 69.742 68.868 -0.254 0.000 1.028 371 T HN 0.495 nan 8.240 nan 0.000 0.511 372 N N 2.761 121.401 118.700 -0.099 0.000 2.732 372 N HA 0.331 5.071 4.740 0.000 0.000 0.230 372 N C -3.072 172.439 175.510 0.003 0.000 1.487 372 N CA -1.223 51.828 53.050 0.001 0.000 0.765 372 N CB 0.961 39.526 38.487 0.130 0.000 1.384 372 N HN 0.236 nan 8.380 nan 0.000 0.530 373 P HA 0.378 nan 4.420 nan 0.000 0.265 373 P C 0.205 177.510 177.300 0.009 0.000 1.193 373 P CA 0.413 63.485 63.100 -0.047 0.000 0.765 373 P CB 0.961 32.616 31.700 -0.074 0.000 0.823 374 G N 2.785 111.597 108.800 0.020 0.000 2.320 374 G HA2 0.354 4.314 3.960 0.000 0.000 0.297 374 G HA3 0.354 4.314 3.960 0.000 0.000 0.297 374 G C -3.390 171.499 174.900 -0.019 0.000 1.344 374 G CA -0.785 44.312 45.100 -0.005 0.000 0.851 374 G HN 0.303 nan 8.290 nan 0.000 0.567 375 P HA 0.611 nan 4.420 nan 0.000 0.287 375 P C -0.440 176.646 177.300 -0.356 0.000 1.296 375 P CA -0.692 62.273 63.100 -0.225 0.000 0.811 375 P CB 1.597 33.102 31.700 -0.326 0.000 1.211 376 I N 0.401 120.835 120.570 -0.227 0.000 2.342 376 I HA 0.216 4.387 4.170 0.000 0.000 0.291 376 I C 0.108 176.124 176.117 -0.168 0.000 1.010 376 I CA -0.523 60.678 61.300 -0.166 0.000 1.308 376 I CB 0.043 37.973 38.000 -0.117 0.000 1.400 376 I HN 0.147 nan 8.210 nan 0.000 0.488 377 F N 6.736 126.760 119.950 0.123 0.000 2.375 377 F HA 0.313 4.841 4.527 0.000 0.000 0.362 377 F C 0.406 176.275 175.800 0.114 0.000 1.129 377 F CA -0.841 57.223 58.000 0.106 0.000 1.154 377 F CB 0.570 39.631 39.000 0.101 0.000 1.205 377 F HN 0.207 nan 8.300 nan 0.000 0.513 378 I N 5.873 126.593 120.570 0.251 0.000 2.436 378 I HA 0.135 4.305 4.170 0.000 0.000 0.289 378 I C -2.188 173.985 176.117 0.095 0.000 1.083 378 I CA -2.461 58.924 61.300 0.141 0.000 1.372 378 I CB 0.022 38.070 38.000 0.079 0.000 1.408 378 I HN 0.219 nan 8.210 nan 0.000 0.516 379 P HA 0.156 nan 4.420 nan 0.000 0.272 379 P C -0.103 177.245 177.300 0.080 0.000 1.223 379 P CA -0.388 62.681 63.100 -0.051 0.000 0.784 379 P CB 0.505 31.920 31.700 -0.475 0.000 0.923 380 R N 1.845 122.438 120.500 0.155 0.000 2.522 380 R HA 0.230 4.570 4.340 0.000 0.000 0.284 380 R C 1.327 177.715 176.300 0.148 0.000 1.032 380 R CA 1.086 57.258 56.100 0.118 0.000 1.049 380 R CB -0.611 29.737 30.300 0.079 0.000 0.956 380 R HN 0.897 nan 8.270 nan 0.000 0.422 381 G N 1.648 110.520 108.800 0.120 0.000 2.168 381 G HA2 -0.271 3.690 3.960 0.000 0.000 0.263 381 G HA3 -0.271 3.690 3.960 0.000 0.000 0.263 381 G C 0.092 175.111 174.900 0.198 0.000 0.977 381 G CA 0.188 45.391 45.100 0.172 0.000 0.659 381 G HN 0.439 nan 8.290 nan 0.000 0.533 382 V N 1.320 121.290 119.914 0.092 0.000 2.427 382 V HA 0.483 4.603 4.120 0.000 0.000 0.286 382 V C 0.138 176.166 176.094 -0.111 0.000 1.034 382 V CA -1.038 61.223 62.300 -0.065 0.000 0.893 382 V CB 1.806 33.581 31.823 -0.081 0.000 0.982 382 V HN 0.171 nan 8.190 nan 0.000 0.452 383 K N 4.288 124.562 120.400 -0.211 0.000 2.263 383 K HA 0.380 4.700 4.320 0.000 0.000 0.282 383 K C -0.656 175.801 176.600 -0.239 0.000 1.089 383 K CA -0.262 55.907 56.287 -0.198 0.000 0.907 383 K CB 1.228 33.575 32.500 -0.255 0.000 1.148 383 K HN 0.414 nan 8.250 nan 0.000 0.470 384 V N 4.207 124.028 119.914 -0.155 0.000 2.432 384 V HA 0.170 4.290 4.120 0.000 0.000 0.275 384 V C 0.399 176.439 176.094 -0.090 0.000 1.043 384 V CA -0.571 61.611 62.300 -0.197 0.000 0.925 384 V CB 0.324 32.000 31.823 -0.244 0.000 0.985 384 V HN 0.638 nan 8.190 nan 0.000 0.466 385 H N 2.984 121.899 119.070 -0.258 0.000 2.499 385 H HA 0.537 5.093 4.556 0.000 0.000 0.340 385 H C -0.557 174.613 175.328 -0.262 0.000 1.148 385 H CA -0.859 55.017 56.048 -0.287 0.000 1.215 385 H CB 1.602 31.204 29.762 -0.267 0.000 1.529 385 H HN 0.911 nan 8.280 nan 0.000 0.510 386 H N -0.456 118.570 119.070 -0.074 0.000 2.472 386 H HA 0.421 4.978 4.556 0.000 0.000 0.338 386 H C -1.008 174.257 175.328 -0.106 0.000 1.133 386 H CA -0.997 54.980 56.048 -0.119 0.000 1.216 386 H CB 1.096 30.785 29.762 -0.122 0.000 1.497 386 H HN 0.547 nan 8.280 nan 0.000 0.500 387 E N 2.991 123.239 120.200 0.079 0.000 2.502 387 E HA 0.197 4.547 4.350 0.000 0.000 0.261 387 E C -0.974 175.626 176.600 0.000 0.000 0.974 387 E CA -0.698 55.721 56.400 0.031 0.000 0.795 387 E CB 1.768 31.478 29.700 0.017 0.000 1.385 387 E HN 0.552 nan 8.360 nan 0.000 0.400 388 I N 2.359 122.915 120.570 -0.023 0.000 2.634 388 I HA 0.090 4.260 4.170 0.000 0.000 0.284 388 I C -0.356 175.708 176.117 -0.087 0.000 1.124 388 I CA 0.715 61.978 61.300 -0.062 0.000 1.417 388 I CB 0.318 38.268 38.000 -0.083 0.000 1.396 388 I HN 0.459 nan 8.210 nan 0.000 0.571 389 E N 5.439 125.602 120.200 -0.061 0.000 2.412 389 E HA 0.329 4.679 4.350 0.000 0.000 0.279 389 E C -1.763 174.811 176.600 -0.042 0.000 0.984 389 E CA -1.045 55.323 56.400 -0.054 0.000 0.788 389 E CB 1.921 31.608 29.700 -0.021 0.000 1.277 389 E HN 0.480 nan 8.360 nan 0.000 0.455 390 L N 1.478 122.680 121.223 -0.035 0.000 2.326 390 L HA 0.638 4.978 4.340 0.000 0.000 0.278 390 L C -1.017 175.800 176.870 -0.088 0.000 1.092 390 L CA 0.031 54.810 54.840 -0.100 0.000 0.810 390 L CB 1.006 42.978 42.059 -0.145 0.000 1.153 390 L HN 0.645 nan 8.230 nan 0.000 0.439 391 A N 6.419 129.173 122.820 -0.111 0.000 2.318 391 A HA 0.696 5.016 4.320 0.000 0.000 0.317 391 A C -1.029 176.492 177.584 -0.106 0.000 1.159 391 A CA -0.650 51.344 52.037 -0.071 0.000 0.799 391 A CB 0.603 19.596 19.000 -0.011 0.000 1.194 391 A HN 0.729 nan 8.150 nan 0.000 0.479 392 L N 2.539 123.714 121.223 -0.080 0.000 2.325 392 L HA 0.533 4.873 4.340 0.000 0.000 0.279 392 L C -0.636 176.204 176.870 -0.051 0.000 1.054 392 L CA -0.432 54.361 54.840 -0.079 0.000 0.804 392 L CB 1.504 43.529 42.059 -0.057 0.000 1.200 392 L HN 0.581 nan 8.230 nan 0.000 0.436 393 I N 2.796 123.328 120.570 -0.064 0.000 2.405 393 I HA 0.213 4.383 4.170 0.000 0.000 0.280 393 I C -0.008 176.082 176.117 -0.044 0.000 1.027 393 I CA -0.671 60.603 61.300 -0.044 0.000 1.161 393 I CB 1.634 39.569 38.000 -0.109 0.000 1.300 393 I HN 0.240 nan 8.210 nan 0.000 0.463 394 V N 4.924 124.816 119.914 -0.035 0.000 2.788 394 V HA -0.038 4.083 4.120 0.000 0.000 0.307 394 V C 1.267 177.326 176.094 -0.058 0.000 1.069 394 V CA 0.708 62.979 62.300 -0.049 0.000 1.173 394 V CB 1.278 33.064 31.823 -0.061 0.000 0.925 394 V HN 0.975 nan 8.190 nan 0.000 0.492 395 S N 1.799 117.462 115.700 -0.063 0.000 2.666 395 S HA 0.278 4.748 4.470 0.000 0.000 0.239 395 S C 0.161 174.723 174.600 -0.062 0.000 1.031 395 S CA -0.457 57.706 58.200 -0.062 0.000 1.015 395 S CB 0.121 63.283 63.200 -0.063 0.000 0.981 395 S HN 0.863 nan 8.310 nan 0.000 0.547 396 K N 0.050 120.407 120.400 -0.073 0.000 2.430 396 K HA 0.526 4.846 4.320 0.000 0.000 0.268 396 K C -1.732 174.797 176.600 -0.119 0.000 1.043 396 K CA -0.930 55.327 56.287 -0.050 0.000 0.899 396 K CB 0.447 32.955 32.500 0.014 0.000 1.472 396 K HN 0.098 nan 8.250 nan 0.000 0.451 397 H N -0.071 118.994 119.070 -0.008 0.000 2.620 397 H HA 0.369 4.925 4.556 0.000 0.000 0.313 397 H C -1.116 174.203 175.328 -0.014 0.000 1.075 397 H CA -0.254 55.787 56.048 -0.012 0.000 1.397 397 H CB 0.878 30.633 29.762 -0.011 0.000 1.446 397 H HN 0.183 nan 8.280 nan 0.000 0.493 398 L N 2.841 124.099 121.223 0.058 0.000 2.345 398 L HA 0.363 4.703 4.340 0.000 0.000 0.274 398 L C -0.492 176.386 176.870 0.013 0.000 0.999 398 L CA -0.017 54.838 54.840 0.025 0.000 0.849 398 L CB 1.362 43.415 42.059 -0.010 0.000 1.220 398 L HN 0.517 nan 8.230 nan 0.000 0.422 399 S N 3.849 119.558 115.700 0.016 0.000 2.733 399 S HA 0.480 4.950 4.470 0.000 0.000 0.294 399 S C -0.417 174.174 174.600 -0.016 0.000 1.149 399 S CA -0.585 57.612 58.200 -0.005 0.000 1.034 399 S CB 0.340 63.546 63.200 0.009 0.000 1.015 399 S HN 0.645 nan 8.310 nan 0.000 0.486 400 N N 1.705 120.383 118.700 -0.035 0.000 2.714 400 N HA -0.125 4.615 4.740 0.000 0.000 0.253 400 N C -0.470 175.031 175.510 -0.016 0.000 1.024 400 N CA 0.640 53.670 53.050 -0.033 0.000 0.726 400 N CB -1.337 37.134 38.487 -0.027 0.000 0.908 400 N HN 0.410 nan 8.380 nan 0.000 0.542 401 V N 1.142 121.049 119.914 -0.012 0.000 2.508 401 V HA 0.068 4.188 4.120 0.000 0.000 0.281 401 V C 2.113 178.216 176.094 0.016 0.000 1.041 401 V CA 0.533 62.837 62.300 0.007 0.000 1.016 401 V CB 1.350 33.183 31.823 0.016 0.000 0.984 401 V HN 0.562 nan 8.190 nan 0.000 0.478 402 T N 1.751 116.318 114.554 0.022 0.000 2.904 402 T HA 0.019 4.369 4.350 0.000 0.000 0.267 402 T C 0.572 175.300 174.700 0.046 0.000 1.059 402 T CA 0.785 62.903 62.100 0.030 0.000 1.137 402 T CB 0.119 69.002 68.868 0.025 0.000 0.879 402 T HN 0.684 nan 8.240 nan 0.000 0.467 406 P HA -0.239 nan 4.420 nan 0.000 0.223 406 P C 0.518 177.772 177.300 -0.076 0.000 1.144 406 P CA 1.449 64.316 63.100 -0.388 0.000 0.783 406 P CB 0.201 31.657 31.700 -0.406 0.000 0.771 407 E N 0.623 120.789 120.200 -0.058 0.000 2.358 407 E HA -0.105 4.246 4.350 0.000 0.000 0.195 407 E C 1.385 178.030 176.600 0.074 0.000 1.010 407 E CA 0.490 56.898 56.400 0.013 0.000 0.856 407 E CB -0.456 29.239 29.700 -0.008 0.000 0.795 407 E HN 0.317 nan 8.360 nan 0.000 0.504 408 E N 0.947 121.185 120.200 0.063 0.000 2.442 408 E HA -0.022 4.328 4.350 0.000 0.000 0.195 408 E C 1.969 178.645 176.600 0.126 0.000 1.030 408 E CA 0.298 56.754 56.400 0.094 0.000 0.869 408 E CB 0.412 30.153 29.700 0.068 0.000 0.857 408 E HN 0.098 nan 8.360 nan 0.000 0.505 409 V N 0.916 120.917 119.914 0.146 0.000 2.295 409 V HA -0.308 3.812 4.120 0.000 0.000 0.246 409 V C 2.049 178.252 176.094 0.182 0.000 1.049 409 V CA 1.928 64.321 62.300 0.155 0.000 1.024 409 V CB -0.625 31.301 31.823 0.172 0.000 0.648 409 V HN 0.336 nan 8.190 nan 0.000 0.447 410 Y N 1.711 122.084 120.300 0.122 0.000 2.114 410 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 410 Y C 2.309 178.276 175.900 0.111 0.000 1.165 410 Y CA 2.175 60.373 58.100 0.163 0.000 1.148 410 Y CB -0.311 38.253 38.460 0.173 0.000 0.972 410 Y HN 0.359 nan 8.280 nan 0.000 0.504 411 D N -1.098 119.417 120.400 0.192 0.000 2.371 411 D HA -0.064 4.576 4.640 0.000 0.000 0.221 411 D C 1.636 177.942 176.300 0.011 0.000 0.986 411 D CA 1.074 55.122 54.000 0.079 0.000 0.899 411 D CB 0.048 40.924 40.800 0.127 0.000 0.902 411 D HN 0.320 nan 8.370 nan 0.000 0.530 412 S N 0.179 115.890 115.700 0.019 0.000 2.535 412 S HA 0.155 4.626 4.470 0.000 0.000 0.214 412 S C 1.074 175.657 174.600 -0.028 0.000 0.980 412 S CA -0.340 57.862 58.200 0.005 0.000 0.907 412 S CB 0.538 63.756 63.200 0.031 0.000 0.790 412 S HN 0.354 nan 8.310 nan 0.000 0.510 413 I N -1.350 119.185 120.570 -0.059 0.000 2.846 413 I HA 0.586 4.756 4.170 0.000 0.000 0.307 413 I C 0.773 176.816 176.117 -0.123 0.000 1.053 413 I CA -0.901 60.358 61.300 -0.070 0.000 1.050 413 I CB 2.087 40.070 38.000 -0.028 0.000 1.239 413 I HN -0.024 nan 8.210 nan 0.000 0.439 414 S N 1.839 117.476 115.700 -0.105 0.000 2.503 414 S HA 0.628 5.098 4.470 0.000 0.000 0.215 414 S C 0.708 175.227 174.600 -0.135 0.000 1.003 414 S CA 0.252 58.377 58.200 -0.125 0.000 0.910 414 S CB 0.110 63.254 63.200 -0.094 0.000 0.790 414 S HN 1.363 nan 8.310 nan 0.000 0.514 415 G N -0.262 108.482 108.800 -0.092 0.000 2.320 415 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 415 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 415 G C -2.085 172.804 174.900 -0.020 0.000 1.306 415 G CA -0.252 44.827 45.100 -0.035 0.000 0.836 415 G HN 0.338 nan 8.290 nan 0.000 0.517 416 V N -0.398 119.516 119.914 -0.000 0.000 2.914 416 V HA 0.947 5.067 4.120 0.000 0.000 0.314 416 V C 0.079 176.072 176.094 -0.168 0.000 1.084 416 V CA 0.245 62.464 62.300 -0.135 0.000 0.963 416 V CB 1.761 33.411 31.823 -0.288 0.000 1.025 416 V HN 1.990 nan 8.190 nan 0.000 0.432 417 A N 3.082 125.799 122.820 -0.172 0.000 2.566 417 A HA 0.884 5.204 4.320 0.000 0.000 0.292 417 A C -1.840 175.705 177.584 -0.064 0.000 1.112 417 A CA -0.613 51.364 52.037 -0.099 0.000 0.707 417 A CB 1.720 20.694 19.000 -0.044 0.000 1.302 417 A HN 0.825 nan 8.150 nan 0.000 0.409 418 L N 1.109 122.329 121.223 -0.005 0.000 2.282 418 L HA 0.811 5.151 4.340 0.000 0.000 0.288 418 L C 0.112 177.012 176.870 0.050 0.000 1.033 418 L CA 0.231 55.073 54.840 0.003 0.000 0.807 418 L CB 0.932 42.999 42.059 0.014 0.000 1.209 418 L HN 1.183 nan 8.230 nan 0.000 0.423 419 A N 5.396 128.228 122.820 0.021 0.000 2.498 419 A HA 0.776 5.096 4.320 0.000 0.000 0.298 419 A C -1.617 175.960 177.584 -0.012 0.000 1.075 419 A CA -0.612 51.440 52.037 0.025 0.000 0.714 419 A CB 1.316 20.339 19.000 0.039 0.000 1.299 419 A HN 0.648 nan 8.150 nan 0.000 0.407 420 L N 1.481 122.677 121.223 -0.044 0.000 2.305 420 L HA 0.351 4.691 4.340 0.000 0.000 0.284 420 L C -0.765 176.084 176.870 -0.035 0.000 1.013 420 L CA -0.587 54.213 54.840 -0.066 0.000 0.819 420 L CB 1.749 43.718 42.059 -0.149 0.000 1.227 420 L HN 0.810 nan 8.230 nan 0.000 0.417 421 D N 5.122 125.530 120.400 0.013 0.000 2.563 421 D HA 0.211 4.852 4.640 0.000 0.000 0.222 421 D C -0.085 176.235 176.300 0.033 0.000 1.145 421 D CA -0.242 53.806 54.000 0.080 0.000 1.001 421 D CB 0.191 41.089 40.800 0.163 0.000 1.049 421 D HN 0.259 nan 8.370 nan 0.000 0.515 422 L N 2.293 123.479 121.223 -0.061 0.000 2.490 422 L HA 0.205 4.545 4.340 0.000 0.000 0.274 422 L C 0.523 177.293 176.870 -0.167 0.000 1.201 422 L CA 0.294 54.962 54.840 -0.287 0.000 0.869 422 L CB 0.683 42.315 42.059 -0.712 0.000 1.123 422 L HN 0.275 nan 8.230 nan 0.000 0.484 423 T N 1.459 115.894 114.554 -0.199 0.000 2.900 423 T HA 0.498 4.848 4.350 0.000 0.000 0.295 423 T C -0.181 174.502 174.700 -0.029 0.000 1.044 423 T CA -0.579 61.520 62.100 -0.003 0.000 0.995 423 T CB 1.939 70.770 68.868 -0.061 0.000 1.072 423 T HN 0.623 nan 8.240 nan 0.000 0.473 424 A N 2.023 124.943 122.820 0.167 0.000 2.923 424 A HA 0.582 4.902 4.320 0.000 0.000 0.306 424 A C 1.802 179.266 177.584 -0.200 0.000 1.542 424 A CA -0.200 51.870 52.037 0.056 0.000 1.225 424 A CB -0.515 18.645 19.000 0.267 0.000 1.147 424 A HN 1.032 nan 8.150 nan 0.000 0.542 425 R N 2.429 122.703 120.500 -0.376 0.000 2.119 425 R HA -0.280 4.060 4.340 0.000 0.000 0.246 425 R C 1.549 177.597 176.300 -0.420 0.000 1.146 425 R CA 2.535 58.338 56.100 -0.495 0.000 0.962 425 R CB -1.428 28.319 30.300 -0.922 0.000 0.863 425 R HN 0.921 nan 8.270 nan 0.000 0.442 426 N N 0.467 118.887 118.700 -0.467 0.000 2.216 426 N HA -0.069 4.671 4.740 0.000 0.000 0.183 426 N C 1.817 177.013 175.510 -0.524 0.000 1.017 426 N CA 1.829 54.567 53.050 -0.519 0.000 0.861 426 N CB -0.831 37.230 38.487 -0.710 0.000 0.986 426 N HN 0.308 nan 8.380 nan 0.000 0.428 427 V N 1.366 120.969 119.914 -0.518 0.000 2.295 427 V HA -0.207 3.913 4.120 0.000 0.000 0.246 427 V C 2.822 178.846 176.094 -0.117 0.000 1.049 427 V CA 1.888 64.090 62.300 -0.163 0.000 1.024 427 V CB -0.901 30.960 31.823 0.063 0.000 0.648 427 V HN 0.380 nan 8.190 nan 0.000 0.447 428 Q N -0.350 119.313 119.800 -0.230 0.000 2.124 428 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 428 Q C 1.973 177.772 176.000 -0.335 0.000 0.977 428 Q CA 1.901 57.484 55.803 -0.367 0.000 0.850 428 Q CB -0.127 28.288 28.738 -0.538 0.000 0.901 428 Q HN 0.628 nan 8.270 nan 0.000 0.429 429 D N 0.384 120.628 120.400 -0.260 0.000 2.117 429 D HA -0.171 4.469 4.640 0.000 0.000 0.197 429 D C 1.820 178.064 176.300 -0.092 0.000 0.987 429 D CA 1.060 54.953 54.000 -0.179 0.000 0.829 429 D CB -0.034 40.678 40.800 -0.148 0.000 0.961 429 D HN 0.343 nan 8.370 nan 0.000 0.460 430 E N 0.812 120.989 120.200 -0.038 0.000 2.110 430 E HA -0.127 4.223 4.350 0.000 0.000 0.193 430 E C 2.100 178.712 176.600 0.020 0.000 0.988 430 E CA 0.768 57.188 56.400 0.033 0.000 0.804 430 E CB -0.197 29.582 29.700 0.131 0.000 0.745 430 E HN 0.215 nan 8.360 nan 0.000 0.458 431 A N 1.805 124.621 122.820 -0.007 0.000 1.898 431 A HA -0.186 4.134 4.320 0.000 0.000 0.216 431 A C 2.104 179.717 177.584 0.049 0.000 1.181 431 A CA 1.463 53.515 52.037 0.025 0.000 0.620 431 A CB -0.309 18.702 19.000 0.019 0.000 0.819 431 A HN 0.104 nan 8.150 nan 0.000 0.442 432 K N -0.009 120.384 120.400 -0.012 0.000 2.009 432 K HA -0.191 4.129 4.320 0.000 0.000 0.210 432 K C 2.083 178.707 176.600 0.041 0.000 1.049 432 K CA 1.880 58.195 56.287 0.047 0.000 0.929 432 K CB -0.239 32.234 32.500 -0.045 0.000 0.714 432 K HN 0.406 nan 8.250 nan 0.000 0.440 433 K N 0.795 121.201 120.400 0.010 0.000 2.089 433 K HA -0.149 4.171 4.320 0.000 0.000 0.210 433 K C 1.769 178.384 176.600 0.025 0.000 1.048 433 K CA 1.388 57.683 56.287 0.014 0.000 0.926 433 K CB 0.061 32.566 32.500 0.009 0.000 0.714 433 K HN -0.008 nan 8.250 nan 0.000 0.448 434 K N -0.681 119.739 120.400 0.034 0.000 2.444 434 K HA 0.069 4.389 4.320 0.000 0.000 0.193 434 K C 0.763 177.389 176.600 0.043 0.000 1.024 434 K CA 0.772 57.080 56.287 0.035 0.000 1.077 434 K CB 0.782 33.304 32.500 0.036 0.000 0.833 434 K HN 0.406 nan 8.250 nan 0.000 0.517 435 G N 2.142 110.977 108.800 0.059 0.000 2.221 435 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 435 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 435 G C 0.001 174.944 174.900 0.072 0.000 1.041 435 G CA 0.161 45.300 45.100 0.065 0.000 0.807 435 G HN 0.201 nan 8.290 nan 0.000 0.502 436 L N -0.411 120.872 121.223 0.100 0.000 2.400 436 L HA 0.528 4.868 4.340 0.000 0.000 0.264 436 L C -1.464 175.502 176.870 0.161 0.000 1.061 436 L CA -2.464 52.435 54.840 0.098 0.000 0.799 436 L CB 0.721 42.828 42.059 0.080 0.000 1.240 436 L HN -0.089 nan 8.230 nan 0.000 0.461 437 P HA -0.083 nan 4.420 nan 0.000 0.267 437 P C -0.573 176.897 177.300 0.283 0.000 1.200 437 P CA 0.049 63.233 63.100 0.140 0.000 0.772 437 P CB 0.288 32.031 31.700 0.072 0.000 0.855 438 W N 0.751 122.025 121.300 -0.043 0.000 2.942 438 W HA 0.026 4.686 4.660 -0.000 0.000 0.263 438 W C 1.977 178.451 176.519 -0.076 0.000 1.296 438 W CA 0.331 57.627 57.345 -0.081 0.000 1.504 438 W CB -1.743 27.626 29.460 -0.151 0.000 1.096 438 W HN 0.282 nan 8.180 nan 0.000 0.639 439 T N 1.594 116.248 114.554 0.167 0.000 2.602 439 T HA -0.320 4.030 4.350 0.000 0.000 0.264 439 T C 1.794 176.463 174.700 -0.051 0.000 1.085 439 T CA 2.527 64.665 62.100 0.064 0.000 1.164 439 T CB -0.547 68.332 68.868 0.018 0.000 0.860 439 T HN 0.070 nan 8.240 nan 0.000 0.442 440 I N 1.108 121.598 120.570 -0.132 0.000 2.252 440 I HA -0.167 4.003 4.170 0.000 0.000 0.245 440 I C 2.819 178.717 176.117 -0.365 0.000 1.102 440 I CA 1.496 62.568 61.300 -0.381 0.000 1.385 440 I CB -0.473 37.288 38.000 -0.398 0.000 1.064 440 I HN 0.376 nan 8.210 nan 0.000 0.414 441 S N 0.617 116.263 115.700 -0.091 0.000 2.419 441 S HA -0.228 4.242 4.470 0.000 0.000 0.233 441 S C 1.933 176.637 174.600 0.173 0.000 1.016 441 S CA 1.323 59.563 58.200 0.066 0.000 0.974 441 S CB -0.171 62.988 63.200 -0.069 0.000 0.786 441 S HN 0.236 nan 8.310 nan 0.000 0.492 442 K N 0.826 121.287 120.400 0.102 0.000 2.354 442 K HA 0.363 4.683 4.320 0.000 0.000 0.194 442 K C 1.422 178.140 176.600 0.198 0.000 1.038 442 K CA 0.627 57.035 56.287 0.202 0.000 1.052 442 K CB -0.050 32.551 32.500 0.168 0.000 0.861 442 K HN 0.418 nan 8.250 nan 0.000 0.535 443 G N -0.699 108.094 108.800 -0.013 0.000 3.377 443 G HA2 0.141 4.101 3.960 0.000 0.000 0.257 443 G HA3 0.141 4.101 3.960 0.000 0.000 0.257 443 G C -0.241 174.497 174.900 -0.270 0.000 1.038 443 G CA -0.456 44.586 45.100 -0.096 0.000 0.809 443 G HN 0.056 nan 8.290 nan 0.000 0.526 444 F N 1.755 121.338 119.950 -0.612 0.000 2.628 444 F HA 0.060 4.587 4.527 0.000 0.000 0.346 444 F C 0.863 176.355 175.800 -0.513 0.000 1.188 444 F CA -0.243 57.265 58.000 -0.820 0.000 1.376 444 F CB 0.591 38.586 39.000 -1.675 0.000 1.104 444 F HN 0.017 nan 8.300 nan 0.000 0.616 445 D N 0.898 121.260 120.400 -0.063 0.000 2.449 445 D HA 0.044 4.684 4.640 0.000 0.000 0.236 445 D C 1.141 177.558 176.300 0.196 0.000 1.149 445 D CA 1.512 55.534 54.000 0.038 0.000 0.878 445 D CB 0.456 41.348 40.800 0.153 0.000 1.198 445 D HN 0.773 nan 8.370 nan 0.000 0.446 446 T N -1.933 112.736 114.554 0.191 0.000 6.885 446 T HA -0.265 4.085 4.350 0.000 0.000 0.286 446 T C 0.470 175.345 174.700 0.291 0.000 2.119 446 T CA 0.610 62.840 62.100 0.217 0.000 3.358 446 T CB -2.072 66.925 68.868 0.216 0.000 1.764 446 T HN 0.207 nan 8.240 nan 0.000 1.202 450 I N 0.808 121.476 120.570 0.164 0.000 2.827 450 I HA 0.608 4.778 4.170 0.000 0.000 0.298 450 I C -0.127 176.235 176.117 0.409 0.000 1.235 450 I CA -0.341 61.108 61.300 0.248 0.000 1.021 450 I CB 2.175 40.298 38.000 0.205 0.000 1.259 450 I HN 0.621 nan 8.210 nan 0.000 0.427 451 S N 5.512 121.413 115.700 0.335 0.000 2.661 451 S HA 0.776 5.246 4.470 0.000 0.000 0.265 451 S C 0.288 175.032 174.600 0.241 0.000 1.225 451 S CA -0.257 58.131 58.200 0.313 0.000 0.986 451 S CB 1.376 64.666 63.200 0.150 0.000 1.008 451 S HN 0.858 nan 8.310 nan 0.000 0.565 452 A N 0.353 123.068 122.820 -0.176 0.000 2.327 452 A HA 0.502 4.822 4.320 0.000 0.000 0.255 452 A C 0.286 177.771 177.584 -0.165 0.000 1.099 452 A CA -0.751 50.945 52.037 -0.569 0.000 0.801 452 A CB -0.241 18.185 19.000 -0.956 0.000 1.062 452 A HN 0.947 nan 8.150 nan 0.000 0.496 453 I N 0.529 120.979 120.570 -0.199 0.000 2.638 453 I HA 0.344 4.514 4.170 0.000 0.000 0.286 453 I C -0.736 175.259 176.117 -0.203 0.000 1.088 453 I CA -0.216 60.850 61.300 -0.391 0.000 1.397 453 I CB 0.980 38.581 38.000 -0.665 0.000 1.414 453 I HN 0.278 nan 8.210 nan 0.000 0.566 454 V N 7.254 127.083 119.914 -0.142 0.000 2.334 454 V HA 0.185 4.305 4.120 0.000 0.000 0.281 454 V C 0.353 176.435 176.094 -0.020 0.000 1.016 454 V CA -0.431 61.856 62.300 -0.022 0.000 0.832 454 V CB 0.908 32.788 31.823 0.095 0.000 0.999 454 V HN 0.851 nan 8.190 nan 0.000 0.439 455 S N 4.617 120.268 115.700 -0.082 0.000 2.566 455 S HA 0.109 4.579 4.470 0.000 0.000 0.280 455 S C 1.427 175.829 174.600 -0.330 0.000 1.343 455 S CA -0.046 58.062 58.200 -0.154 0.000 1.036 455 S CB 0.465 63.589 63.200 -0.127 0.000 0.866 455 S HN 0.725 nan 8.310 nan 0.000 0.526 456 R N 1.356 121.589 120.500 -0.445 0.000 2.237 456 R HA -0.103 4.237 4.340 0.000 0.000 0.219 456 R C 2.206 178.139 176.300 -0.612 0.000 1.080 456 R CA 1.507 57.097 56.100 -0.851 0.000 0.995 456 R CB -0.282 29.677 30.300 -0.569 0.000 0.875 456 R HN 0.915 nan 8.270 nan 0.000 0.462 457 E N 1.249 121.267 120.200 -0.302 0.000 2.209 457 E HA -0.195 4.155 4.350 0.000 0.000 0.196 457 E C 1.327 177.846 176.600 -0.135 0.000 0.993 457 E CA 1.118 57.429 56.400 -0.149 0.000 0.819 457 E CB 0.071 29.721 29.700 -0.085 0.000 0.745 457 E HN -0.004 nan 8.360 nan 0.000 0.477 458 K N 0.211 120.496 120.400 -0.192 0.000 2.283 458 K HA -0.082 4.238 4.320 0.000 0.000 0.202 458 K C 0.736 177.425 176.600 0.147 0.000 1.048 458 K CA 1.007 57.294 56.287 -0.000 0.000 0.948 458 K CB 0.003 32.573 32.500 0.118 0.000 0.742 458 K HN 0.493 nan 8.250 nan 0.000 0.458 459 F N -1.877 118.195 119.950 0.203 0.000 2.802 459 F HA 0.263 4.790 4.527 0.001 0.000 0.346 459 F C 1.019 176.988 175.800 0.282 0.000 1.229 459 F CA -0.519 57.633 58.000 0.253 0.000 1.142 459 F CB -0.621 38.489 39.000 0.183 0.000 1.146 459 F HN -0.210 nan 8.300 nan 0.000 0.510 460 S N -0.871 114.907 115.700 0.130 0.000 2.442 460 S HA -0.176 4.294 4.470 0.000 0.000 0.236 460 S C 1.700 176.234 174.600 -0.109 0.000 1.007 460 S CA 1.437 59.636 58.200 -0.002 0.000 0.965 460 S CB -0.709 62.502 63.200 0.020 0.000 0.773 460 S HN 0.395 nan 8.310 nan 0.000 0.504 461 S N 0.533 116.222 115.700 -0.019 0.000 2.481 461 S HA 0.098 4.568 4.470 0.000 0.000 0.231 461 S C 0.367 174.723 174.600 -0.408 0.000 0.996 461 S CA 0.555 58.607 58.200 -0.247 0.000 0.942 461 S CB -0.344 62.633 63.200 -0.371 0.000 0.768 461 S HN 0.766 nan 8.310 nan 0.000 0.520 462 Y N 1.601 121.878 120.300 -0.038 0.000 2.636 462 Y HA 0.254 4.803 4.550 -0.000 0.000 0.260 462 Y C 1.726 177.589 175.900 -0.062 0.000 1.177 462 Y CA -0.899 57.176 58.100 -0.041 0.000 1.209 462 Y CB -0.325 38.120 38.460 -0.026 0.000 1.166 462 Y HN 0.192 nan 8.280 nan 0.000 0.531 463 K N -0.023 120.307 120.400 -0.118 0.000 2.228 463 K HA -0.240 4.080 4.320 0.000 0.000 0.205 463 K C 1.756 178.304 176.600 -0.085 0.000 1.045 463 K CA 1.924 58.015 56.287 -0.326 0.000 0.931 463 K CB -0.533 31.381 32.500 -0.977 0.000 0.727 463 K HN 0.355 nan 8.250 nan 0.000 0.458 464 S N 0.349 116.010 115.700 -0.065 0.000 2.447 464 S HA -0.103 4.367 4.470 0.000 0.000 0.233 464 S C 0.391 174.995 174.600 0.006 0.000 1.006 464 S CA 0.588 58.770 58.200 -0.031 0.000 0.957 464 S CB -0.282 62.890 63.200 -0.046 0.000 0.773 464 S HN 0.531 nan 8.310 nan 0.000 0.507 465 N N -0.619 118.109 118.700 0.046 0.000 3.063 465 N HA 0.252 4.992 4.740 0.000 0.000 0.242 465 N C -0.499 175.063 175.510 0.088 0.000 1.146 465 N CA -0.340 52.743 53.050 0.057 0.000 0.974 465 N CB 0.563 39.066 38.487 0.027 0.000 1.584 465 N HN 0.113 nan 8.380 nan 0.000 0.636 466 L N 1.752 123.038 121.223 0.104 0.000 2.616 466 L HA 0.219 4.559 4.340 0.000 0.000 0.229 466 L C 1.878 178.793 176.870 0.074 0.000 1.110 466 L CA 0.008 54.896 54.840 0.080 0.000 0.884 466 L CB 0.059 42.212 42.059 0.157 0.000 1.115 466 L HN 0.555 nan 8.230 nan 0.000 0.481 467 Q N 1.189 121.039 119.800 0.083 0.000 2.133 467 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 467 Q C 1.085 177.107 176.000 0.036 0.000 0.991 467 Q CA 1.909 57.756 55.803 0.074 0.000 0.867 467 Q CB -0.005 28.782 28.738 0.081 0.000 0.911 467 Q HN 0.408 nan 8.270 nan 0.000 0.417 468 D N -1.104 119.291 120.400 -0.009 0.000 2.395 468 D HA 0.100 4.740 4.640 0.000 0.000 0.213 468 D C 1.242 177.468 176.300 -0.124 0.000 1.110 468 D CA 0.189 54.165 54.000 -0.040 0.000 0.835 468 D CB 0.284 41.068 40.800 -0.028 0.000 0.965 468 D HN 0.562 nan 8.370 nan 0.000 0.505 469 I N -3.499 116.909 120.570 -0.270 0.000 3.603 469 I HA 0.191 4.361 4.170 0.000 0.000 0.297 469 I C 0.083 175.849 176.117 -0.584 0.000 1.269 469 I CA 0.099 61.075 61.300 -0.539 0.000 1.361 469 I CB -0.069 37.367 38.000 -0.940 0.000 1.063 469 I HN -0.332 nan 8.210 nan 0.000 0.448 470 F N 1.939 121.805 119.950 -0.140 0.000 2.425 470 F HA 0.631 5.158 4.527 0.000 0.000 0.331 470 F C 0.441 176.213 175.800 -0.047 0.000 1.085 470 F CA -0.748 57.188 58.000 -0.106 0.000 1.028 470 F CB 1.229 40.158 39.000 -0.118 0.000 1.177 470 F HN -0.108 nan 8.300 nan 0.000 0.487 471 R N 1.506 122.109 120.500 0.173 0.000 2.628 471 R HA 0.763 5.103 4.340 0.000 0.000 0.288 471 R C -2.301 174.044 176.300 0.075 0.000 0.980 471 R CA -0.671 55.489 56.100 0.100 0.000 0.891 471 R CB 2.152 32.481 30.300 0.049 0.000 1.188 471 R HN 0.626 nan 8.270 nan 0.000 0.450 472 V N 4.880 124.819 119.914 0.041 0.000 2.555 472 V HA 0.577 4.697 4.120 0.000 0.000 0.302 472 V C -1.269 174.801 176.094 -0.039 0.000 1.038 472 V CA -0.490 61.804 62.300 -0.009 0.000 0.887 472 V CB 1.829 33.631 31.823 -0.035 0.000 0.991 472 V HN 0.880 nan 8.190 nan 0.000 0.434 473 K N 4.516 124.882 120.400 -0.056 0.000 2.498 473 K HA 0.707 5.027 4.320 0.000 0.000 0.254 473 K C -1.607 174.931 176.600 -0.104 0.000 0.933 473 K CA -0.620 55.626 56.287 -0.068 0.000 0.806 473 K CB 1.815 34.289 32.500 -0.043 0.000 1.301 473 K HN 0.567 nan 8.250 nan 0.000 0.432 474 C N 1.594 120.828 119.300 -0.111 0.000 2.431 474 C HA 0.666 5.126 4.460 0.000 0.000 0.321 474 C C -0.953 173.943 174.990 -0.157 0.000 1.202 474 C CA -0.009 58.910 59.018 -0.166 0.000 1.398 474 C CB 1.014 28.608 27.740 -0.243 0.000 2.047 474 C HN 0.859 nan 8.230 nan 0.000 0.465 475 S N 3.361 118.994 115.700 -0.111 0.000 2.513 475 S HA 0.734 5.204 4.470 0.000 0.000 0.299 475 S C -0.992 173.569 174.600 -0.066 0.000 1.087 475 S CA -0.535 57.633 58.200 -0.053 0.000 1.012 475 S CB 1.830 65.062 63.200 0.053 0.000 1.044 475 S HN 0.683 nan 8.310 nan 0.000 0.485 476 V N 3.863 123.739 119.914 -0.064 0.000 2.378 476 V HA 0.412 4.533 4.120 0.000 0.000 0.288 476 V C -0.230 175.861 176.094 -0.006 0.000 1.016 476 V CA -0.921 61.354 62.300 -0.041 0.000 0.840 476 V CB 0.935 32.737 31.823 -0.035 0.000 0.994 476 V HN 0.990 nan 8.190 nan 0.000 0.431 477 N N 4.191 122.893 118.700 0.003 0.000 2.727 477 N HA -0.219 4.521 4.740 0.000 0.000 0.249 477 N C 1.210 176.718 175.510 -0.003 0.000 1.048 477 N CA 1.516 54.567 53.050 0.001 0.000 0.714 477 N CB -1.135 37.355 38.487 0.004 0.000 0.959 477 N HN 1.524 nan 8.380 nan 0.000 0.544 478 G N -0.798 107.999 108.800 -0.004 0.000 2.205 478 G HA2 -0.381 3.579 3.960 0.000 0.000 0.261 478 G HA3 -0.381 3.579 3.960 0.000 0.000 0.261 478 G C -0.125 174.775 174.900 0.001 0.000 0.980 478 G CA 0.661 45.756 45.100 -0.008 0.000 0.632 478 G HN 0.697 nan 8.290 nan 0.000 0.533 479 Q N 0.440 120.241 119.800 0.002 0.000 2.322 479 Q HA 0.587 4.927 4.340 0.000 0.000 0.256 479 Q C -0.154 175.845 176.000 -0.000 0.000 0.960 479 Q CA -0.977 54.828 55.803 0.003 0.000 0.934 479 Q CB 0.768 29.509 28.738 0.005 0.000 1.200 479 Q HN 0.412 nan 8.270 nan 0.000 0.435 480 L N 5.360 126.585 121.223 0.004 0.000 2.369 480 L HA 0.168 4.508 4.340 0.000 0.000 0.279 480 L C 0.340 177.207 176.870 -0.005 0.000 1.108 480 L CA 0.831 55.670 54.840 -0.001 0.000 0.852 480 L CB 0.425 42.489 42.059 0.009 0.000 1.169 480 L HN 0.767 nan 8.230 nan 0.000 0.452 481 R N 2.360 122.851 120.500 -0.016 0.000 2.191 481 R HA 0.235 4.575 4.340 0.000 0.000 0.196 481 R C -0.146 176.158 176.300 0.007 0.000 0.991 481 R CA 0.200 56.308 56.100 0.012 0.000 1.075 481 R CB 0.319 30.662 30.300 0.071 0.000 1.040 481 R HN 0.630 nan 8.270 nan 0.000 0.526 482 Q N 0.649 120.439 119.800 -0.017 0.000 2.337 482 Q HA 0.268 4.608 4.340 0.000 0.000 0.266 482 Q C -1.475 174.497 176.000 -0.046 0.000 1.023 482 Q CA -0.517 55.265 55.803 -0.036 0.000 0.829 482 Q CB 2.410 31.122 28.738 -0.043 0.000 1.306 482 Q HN -0.128 nan 8.270 nan 0.000 0.449 483 D N 1.182 121.555 120.400 -0.045 0.000 2.312 483 D HA 0.355 4.995 4.640 0.000 0.000 0.229 483 D C -1.472 174.816 176.300 -0.020 0.000 1.337 483 D CA -0.048 53.935 54.000 -0.028 0.000 0.964 483 D CB 1.027 41.821 40.800 -0.010 0.000 1.456 483 D HN 0.707 nan 8.370 nan 0.000 0.547 484 G N 0.519 109.310 108.800 -0.014 0.000 2.667 484 G HA2 0.648 4.608 3.960 0.000 0.000 0.298 484 G HA3 0.648 4.608 3.960 0.000 0.000 0.298 484 G C -0.249 174.716 174.900 0.109 0.000 1.377 484 G CA -0.652 44.473 45.100 0.040 0.000 0.964 484 G HN 0.347 nan 8.290 nan 0.000 0.493 485 G N -0.574 108.304 108.800 0.130 0.000 2.400 485 G HA2 0.449 4.410 3.960 0.000 0.000 0.301 485 G HA3 0.449 4.410 3.960 0.000 0.000 0.301 485 G C 1.115 176.121 174.900 0.177 0.000 1.154 485 G CA 0.428 45.603 45.100 0.125 0.000 0.852 485 G HN 1.045 nan 8.290 nan 0.000 0.511 486 T N -0.787 113.857 114.554 0.150 0.000 3.098 486 T HA -0.152 4.198 4.350 0.000 0.000 0.266 486 T C 1.664 176.334 174.700 -0.050 0.000 1.145 486 T CA 1.088 63.232 62.100 0.074 0.000 1.092 486 T CB -0.258 68.685 68.868 0.125 0.000 0.908 486 T HN 0.538 nan 8.240 nan 0.000 0.526 487 N N 0.942 119.632 118.700 -0.016 0.000 2.515 487 N HA 0.095 4.835 4.740 0.000 0.000 0.185 487 N C 0.473 175.936 175.510 -0.078 0.000 1.109 487 N CA 0.098 53.123 53.050 -0.040 0.000 0.903 487 N CB -0.529 37.950 38.487 -0.014 0.000 0.969 487 N HN 0.436 nan 8.380 nan 0.000 0.450 491 H N 2.728 121.699 119.070 -0.165 0.000 2.718 491 H HA 0.342 4.898 4.556 0.000 0.000 0.295 491 H C -2.353 172.863 175.328 -0.188 0.000 1.051 491 H CA -1.640 54.311 56.048 -0.162 0.000 1.260 491 H CB 1.123 30.800 29.762 -0.142 0.000 1.403 491 H HN -0.059 nan 8.280 nan 0.000 0.488 492 P HA -0.106 nan 4.420 nan 0.000 0.269 492 P C 0.759 177.936 177.300 -0.205 0.000 1.217 492 P CA -0.424 62.563 63.100 -0.188 0.000 0.783 492 P CB 1.317 32.893 31.700 -0.205 0.000 0.898 493 L N 1.751 122.935 121.223 -0.066 0.000 2.010 493 L HA -0.248 4.092 4.340 0.000 0.000 0.219 493 L C 2.781 179.655 176.870 0.005 0.000 1.077 493 L CA 2.188 57.030 54.840 0.004 0.000 0.773 493 L CB -2.127 39.980 42.059 0.080 0.000 0.892 493 L HN 0.613 nan 8.230 nan 0.000 0.436 494 H N -1.119 117.976 119.070 0.042 0.000 2.421 494 H HA -0.122 4.434 4.556 0.000 0.000 0.298 494 H C 1.983 177.343 175.328 0.054 0.000 1.087 494 H CA 1.405 57.481 56.048 0.046 0.000 1.330 494 H CB -0.420 29.370 29.762 0.046 0.000 1.388 494 H HN 0.356 nan 8.280 nan 0.000 0.526 495 K N 0.430 120.619 120.400 -0.353 0.000 2.167 495 K HA 0.077 4.397 4.320 0.000 0.000 0.203 495 K C 2.446 179.049 176.600 0.006 0.000 1.052 495 K CA 0.738 56.947 56.287 -0.130 0.000 0.956 495 K CB 0.200 32.601 32.500 -0.164 0.000 0.735 495 K HN 0.218 nan 8.250 nan 0.000 0.451 496 I N 1.043 121.613 120.570 -0.000 0.000 2.142 496 I HA -0.313 3.858 4.170 0.000 0.000 0.240 496 I C 2.135 178.278 176.117 0.043 0.000 1.078 496 I CA 1.281 62.626 61.300 0.074 0.000 1.343 496 I CB -0.328 37.709 38.000 0.062 0.000 1.046 496 I HN 0.111 nan 8.210 nan 0.000 0.405 497 L N 0.157 121.392 121.223 0.021 0.000 1.989 497 L HA -0.268 4.072 4.340 0.000 0.000 0.211 497 L C 2.788 179.655 176.870 -0.005 0.000 1.071 497 L CA 1.476 56.317 54.840 0.001 0.000 0.749 497 L CB -0.848 41.225 42.059 0.024 0.000 0.890 497 L HN 0.398 nan 8.230 nan 0.000 0.431 498 Q N 0.044 119.865 119.800 0.035 0.000 2.014 498 Q HA -0.313 4.027 4.340 0.000 0.000 0.207 498 Q C 2.228 178.244 176.000 0.026 0.000 0.993 498 Q CA 2.418 58.245 55.803 0.041 0.000 0.850 498 Q CB -0.375 28.411 28.738 0.079 0.000 0.916 498 Q HN 0.550 nan 8.270 nan 0.000 0.417 499 H N 0.262 119.303 119.070 -0.049 0.000 2.353 499 H HA -0.032 4.524 4.556 0.000 0.000 0.300 499 H C 2.119 177.339 175.328 -0.180 0.000 1.090 499 H CA 2.132 58.135 56.048 -0.075 0.000 1.327 499 H CB -0.289 29.455 29.762 -0.031 0.000 1.383 499 H HN 0.283 nan 8.280 nan 0.000 0.508 500 I N -0.050 120.336 120.570 -0.308 0.000 2.226 500 I HA -0.260 3.910 4.170 0.000 0.000 0.245 500 I C 2.546 178.457 176.117 -0.345 0.000 1.100 500 I CA 1.341 62.336 61.300 -0.510 0.000 1.374 500 I CB -0.541 37.181 38.000 -0.464 0.000 1.057 500 I HN 0.398 nan 8.210 nan 0.000 0.413 501 S N -0.701 114.873 115.700 -0.210 0.000 2.440 501 S HA -0.128 4.342 4.470 0.000 0.000 0.238 501 S C 1.345 175.856 174.600 -0.147 0.000 1.010 501 S CA 1.017 59.133 58.200 -0.141 0.000 0.972 501 S CB -0.807 62.347 63.200 -0.076 0.000 0.774 501 S HN 0.424 nan 8.310 nan 0.000 0.501 505 S N 5.915 121.564 115.700 -0.084 0.000 2.558 505 S HA 0.378 4.848 4.470 0.000 0.000 0.288 505 S C -0.046 174.521 174.600 -0.055 0.000 1.318 505 S CA -0.078 58.089 58.200 -0.055 0.000 1.056 505 S CB 0.423 63.616 63.200 -0.012 0.000 0.853 505 S HN 0.306 nan 8.310 nan 0.000 0.505 506 L N 3.265 124.455 121.223 -0.054 0.000 2.309 506 L HA 0.513 4.853 4.340 0.000 0.000 0.282 506 L C 0.438 177.248 176.870 -0.100 0.000 1.036 506 L CA -0.501 54.296 54.840 -0.073 0.000 0.806 506 L CB 1.123 43.135 42.059 -0.078 0.000 1.220 506 L HN 0.721 nan 8.230 nan 0.000 0.429 507 E N 2.460 122.568 120.200 -0.153 0.000 2.320 507 E HA 0.555 4.905 4.350 0.000 0.000 0.264 507 E C -2.781 173.647 176.600 -0.286 0.000 0.923 507 E CA -2.672 53.517 56.400 -0.352 0.000 0.796 507 E CB 1.452 31.008 29.700 -0.240 0.000 1.262 507 E HN 0.199 nan 8.360 nan 0.000 0.428 508 P HA -0.010 nan 4.420 nan 0.000 0.261 508 P C 0.565 177.810 177.300 -0.091 0.000 1.173 508 P CA 1.943 64.933 63.100 -0.183 0.000 0.760 508 P CB 0.439 32.042 31.700 -0.161 0.000 0.783 509 G N 2.262 111.038 108.800 -0.041 0.000 2.254 509 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 509 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 509 G C -0.010 174.906 174.900 0.026 0.000 1.003 509 G CA -0.368 44.742 45.100 0.016 0.000 0.622 509 G HN 0.491 nan 8.290 nan 0.000 0.507 510 D N 0.795 121.185 120.400 -0.015 0.000 2.472 510 D HA 0.412 5.052 4.640 0.000 0.000 0.237 510 D C 0.848 177.155 176.300 0.012 0.000 1.141 510 D CA 0.488 54.481 54.000 -0.012 0.000 0.875 510 D CB 0.721 41.495 40.800 -0.044 0.000 1.192 510 D HN 0.409 nan 8.370 nan 0.000 0.450 511 I N 2.874 123.458 120.570 0.023 0.000 2.377 511 I HA 0.228 4.398 4.170 0.000 0.000 0.293 511 I C -0.253 175.863 176.117 -0.003 0.000 0.987 511 I CA -0.781 60.541 61.300 0.038 0.000 1.185 511 I CB 1.347 39.398 38.000 0.085 0.000 1.341 511 I HN 0.028 nan 8.210 nan 0.000 0.455 512 I N 7.362 127.923 120.570 -0.014 0.000 2.355 512 I HA 0.351 4.521 4.170 0.000 0.000 0.288 512 I C -0.202 175.895 176.117 -0.034 0.000 0.999 512 I CA -0.530 60.751 61.300 -0.032 0.000 1.163 512 I CB 1.234 39.216 38.000 -0.031 0.000 1.316 512 I HN 0.378 nan 8.210 nan 0.000 0.454 513 L N 6.152 127.344 121.223 -0.052 0.000 2.260 513 L HA 0.274 4.614 4.340 0.000 0.000 0.289 513 L C 1.337 178.182 176.870 -0.041 0.000 1.057 513 L CA -0.269 54.545 54.840 -0.044 0.000 0.811 513 L CB 1.208 43.236 42.059 -0.051 0.000 1.184 513 L HN 0.669 nan 8.230 nan 0.000 0.429 514 T N -1.067 113.486 114.554 -0.002 0.000 3.272 514 T HA 0.413 4.763 4.350 0.000 0.000 0.250 514 T C 0.754 175.532 174.700 0.130 0.000 1.082 514 T CA 0.103 62.224 62.100 0.035 0.000 0.968 514 T CB -0.023 68.865 68.868 0.032 0.000 1.015 514 T HN 0.934 nan 8.240 nan 0.000 0.563 515 G N -0.095 108.770 108.800 0.109 0.000 2.612 515 G HA2 0.184 4.144 3.960 0.000 0.000 0.686 515 G HA3 0.184 4.144 3.960 0.000 0.000 0.686 515 G C -0.639 174.278 174.900 0.029 0.000 1.274 515 G CA -0.485 44.719 45.100 0.173 0.000 0.849 515 G HN 0.682 nan 8.290 nan 0.000 0.595 516 T N 1.851 116.311 114.554 -0.157 0.000 2.893 516 T HA 0.824 5.174 4.350 0.000 0.000 0.291 516 T C -2.378 171.887 174.700 -0.725 0.000 1.028 516 T CA -0.805 61.017 62.100 -0.463 0.000 0.995 516 T CB 2.241 71.004 68.868 -0.175 0.000 1.051 516 T HN 0.624 nan 8.240 nan 0.000 0.470 517 P HA 0.436 nan 4.420 nan 0.000 0.277 517 P C -0.540 176.636 177.300 -0.207 0.000 1.271 517 P CA -0.462 62.330 63.100 -0.513 0.000 0.795 517 P CB 0.390 31.853 31.700 -0.395 0.000 1.101 518 A N -0.522 122.232 122.820 -0.111 0.000 2.409 518 A HA 0.427 4.747 4.320 0.000 0.000 0.246 518 A C 1.256 178.791 177.584 -0.082 0.000 1.099 518 A CA 0.746 52.734 52.037 -0.082 0.000 0.789 518 A CB -1.527 17.426 19.000 -0.078 0.000 1.053 518 A HN 0.915 nan 8.150 nan 0.000 0.503 519 G N -1.510 107.247 108.800 -0.072 0.000 2.131 519 G HA2 0.036 3.996 3.960 0.000 0.000 0.201 519 G HA3 0.036 3.996 3.960 0.000 0.000 0.201 519 G C 0.273 175.133 174.900 -0.066 0.000 1.000 519 G CA 0.177 45.244 45.100 -0.054 0.000 0.680 519 G HN 2.121 nan 8.290 nan 0.000 0.514 520 V N 0.827 120.646 119.914 -0.159 0.000 2.585 520 V HA 0.682 4.802 4.120 0.000 0.000 0.296 520 V C 0.927 176.675 176.094 -0.576 0.000 1.035 520 V CA 1.413 63.506 62.300 -0.345 0.000 1.084 520 V CB 1.017 32.648 31.823 -0.320 0.000 0.953 520 V HN 1.230 nan 8.190 nan 0.000 0.483 521 G N 4.536 112.732 108.800 -1.008 0.000 3.251 521 G HA2 0.528 4.488 3.960 0.000 0.000 0.248 521 G HA3 0.528 4.488 3.960 0.000 0.000 0.248 521 G C -0.990 173.434 174.900 -0.793 0.000 1.320 521 G CA -0.549 44.117 45.100 -0.723 0.000 0.982 521 G HN 0.812 nan 8.290 nan 0.000 0.575 522 E N -1.326 118.721 120.200 -0.256 0.000 2.222 522 E HA 0.595 4.945 4.350 0.000 0.000 0.267 522 E C -1.516 175.126 176.600 0.069 0.000 0.963 522 E CA -0.684 55.714 56.400 -0.004 0.000 0.837 522 E CB 1.699 31.444 29.700 0.074 0.000 1.183 522 E HN 0.113 nan 8.360 nan 0.000 0.403 523 L N 2.910 124.168 121.223 0.058 0.000 2.376 523 L HA 0.412 4.752 4.340 0.000 0.000 0.275 523 L C -0.997 175.882 176.870 0.014 0.000 0.987 523 L CA -0.291 54.578 54.840 0.048 0.000 0.828 523 L CB 1.500 43.573 42.059 0.023 0.000 1.249 523 L HN 0.451 nan 8.230 nan 0.000 0.409 524 K N 4.462 124.875 120.400 0.021 0.000 2.208 524 K HA 0.624 4.944 4.320 0.000 0.000 0.247 524 K C -2.488 174.126 176.600 0.023 0.000 0.953 524 K CA -1.884 54.414 56.287 0.019 0.000 0.837 524 K CB 1.272 33.785 32.500 0.021 0.000 1.131 524 K HN 0.253 nan 8.250 nan 0.000 0.431 525 P HA -0.093 nan 4.420 nan 0.000 0.262 525 P C 0.524 177.844 177.300 0.033 0.000 1.182 525 P CA 1.180 64.304 63.100 0.041 0.000 0.761 525 P CB 0.462 32.194 31.700 0.053 0.000 0.795 526 G N 2.122 110.941 108.800 0.031 0.000 2.258 526 G HA2 -0.195 3.765 3.960 0.000 0.000 0.233 526 G HA3 -0.195 3.765 3.960 0.000 0.000 0.233 526 G C -0.003 174.909 174.900 0.021 0.000 1.006 526 G CA -0.310 44.806 45.100 0.026 0.000 0.620 526 G HN 0.503 nan 8.290 nan 0.000 0.511 527 D N 1.250 121.663 120.400 0.021 0.000 2.443 527 D HA 0.463 5.103 4.640 0.000 0.000 0.239 527 D C 0.949 177.262 176.300 0.023 0.000 1.136 527 D CA 0.319 54.331 54.000 0.020 0.000 0.879 527 D CB 0.454 41.267 40.800 0.022 0.000 1.195 527 D HN 0.363 nan 8.370 nan 0.000 0.443 528 R N 1.024 121.537 120.500 0.022 0.000 2.407 528 R HA 0.550 4.890 4.340 0.000 0.000 0.303 528 R C -0.964 175.360 176.300 0.040 0.000 0.981 528 R CA -0.871 55.248 56.100 0.032 0.000 0.905 528 R CB 1.590 31.901 30.300 0.019 0.000 1.099 528 R HN 0.156 nan 8.270 nan 0.000 0.459 529 V N 2.859 122.817 119.914 0.073 0.000 2.487 529 V HA 0.210 4.330 4.120 0.000 0.000 0.298 529 V C -0.835 175.347 176.094 0.147 0.000 1.028 529 V CA -0.879 61.465 62.300 0.073 0.000 0.860 529 V CB 1.432 33.289 31.823 0.055 0.000 0.991 529 V HN 0.697 nan 8.190 nan 0.000 0.427 530 H N 3.669 122.736 119.070 -0.005 0.000 2.539 530 H HA 0.689 5.245 4.556 -0.000 0.000 0.332 530 H C -0.891 174.434 175.328 -0.005 0.000 1.031 530 H CA -0.437 55.614 56.048 0.004 0.000 1.206 530 H CB 1.219 30.973 29.762 -0.013 0.000 1.446 530 H HN 0.801 nan 8.280 nan 0.000 0.496 531 C N 4.513 123.613 119.300 -0.334 0.000 2.561 531 C HA 0.615 5.075 4.460 0.000 0.000 0.319 531 C C -0.536 174.249 174.990 -0.342 0.000 1.198 531 C CA -0.865 57.996 59.018 -0.262 0.000 1.665 531 C CB 1.211 28.908 27.740 -0.072 0.000 2.258 531 C HN 0.846 nan 8.230 nan 0.000 0.493 532 E N 0.734 120.796 120.200 -0.230 0.000 2.367 532 E HA 0.663 5.013 4.350 0.000 0.000 0.273 532 E C -1.678 174.886 176.600 -0.060 0.000 0.903 532 E CA -0.769 55.541 56.400 -0.151 0.000 0.764 532 E CB 2.458 32.076 29.700 -0.136 0.000 1.252 532 E HN 0.445 nan 8.360 nan 0.000 0.446 533 L N 2.414 123.627 121.223 -0.017 0.000 2.356 533 L HA 0.501 4.841 4.340 0.000 0.000 0.277 533 L C -2.025 174.883 176.870 0.064 0.000 0.996 533 L CA -0.539 54.316 54.840 0.026 0.000 0.822 533 L CB 1.180 43.253 42.059 0.022 0.000 1.256 533 L HN 0.436 nan 8.230 nan 0.000 0.413 534 L N 4.078 125.355 121.223 0.090 0.000 2.354 534 L HA 0.621 4.961 4.340 0.000 0.000 0.269 534 L C -0.501 176.418 176.870 0.082 0.000 1.005 534 L CA -0.238 54.646 54.840 0.073 0.000 0.819 534 L CB 1.915 43.992 42.059 0.031 0.000 1.311 534 L HN 0.649 nan 8.230 nan 0.000 0.423 535 Q N 2.618 122.414 119.800 -0.007 0.000 2.327 535 Q HA 0.351 4.691 4.340 0.000 0.000 0.270 535 Q C -0.677 175.193 176.000 -0.217 0.000 1.022 535 Q CA -0.433 55.240 55.803 -0.216 0.000 0.773 535 Q CB 0.783 29.408 28.738 -0.188 0.000 1.251 535 Q HN 0.631 nan 8.270 nan 0.000 0.457 536 N N 4.436 122.966 118.700 -0.283 0.000 2.725 536 N HA -0.246 4.494 4.740 0.000 0.000 0.251 536 N C -0.719 174.737 175.510 -0.090 0.000 1.031 536 N CA 1.282 54.216 53.050 -0.194 0.000 0.720 536 N CB -0.922 37.437 38.487 -0.214 0.000 0.930 536 N HN 0.942 nan 8.380 nan 0.000 0.543 537 N N -2.067 116.594 118.700 -0.065 0.000 2.936 537 N HA -0.167 4.573 4.740 0.000 0.000 0.236 537 N C -0.915 174.589 175.510 -0.010 0.000 0.930 537 N CA 1.458 54.493 53.050 -0.025 0.000 0.966 537 N CB -0.787 37.690 38.487 -0.016 0.000 1.090 537 N HN 0.530 nan 8.380 nan 0.000 0.592 538 D N 1.217 121.608 120.400 -0.015 0.000 2.210 538 D HA 0.117 4.757 4.640 0.000 0.000 0.249 538 D C 0.378 176.690 176.300 0.021 0.000 1.078 538 D CA -0.265 53.739 54.000 0.006 0.000 0.875 538 D CB 0.768 41.573 40.800 0.008 0.000 1.175 538 D HN 0.057 nan 8.370 nan 0.000 0.440 539 N N 2.306 121.024 118.700 0.030 0.000 2.442 539 N HA 0.042 4.782 4.740 0.000 0.000 0.265 539 N C 0.705 176.244 175.510 0.049 0.000 1.138 539 N CA -0.047 53.026 53.050 0.039 0.000 0.956 539 N CB 0.663 39.174 38.487 0.040 0.000 1.067 539 N HN 0.490 nan 8.380 nan 0.000 0.474 540 I N 0.644 121.252 120.570 0.064 0.000 4.288 540 I HA 0.319 4.489 4.170 0.000 0.000 0.331 540 I C -0.708 175.445 176.117 0.059 0.000 1.322 540 I CA -0.176 61.170 61.300 0.077 0.000 1.149 540 I CB 0.614 38.693 38.000 0.131 0.000 1.112 540 I HN 0.011 nan 8.210 nan 0.000 0.403 541 V N 2.330 122.271 119.914 0.045 0.000 2.711 541 V HA 0.502 4.622 4.120 0.000 0.000 0.304 541 V C -1.383 174.717 176.094 0.010 0.000 1.097 541 V CA -0.512 61.804 62.300 0.027 0.000 0.906 541 V CB 2.170 34.007 31.823 0.023 0.000 1.015 541 V HN 0.267 nan 8.190 nan 0.000 0.427 545 F N 0.766 120.719 119.950 0.005 0.000 2.620 545 F HA 0.467 4.994 4.527 0.000 0.000 0.320 545 F C 0.133 175.913 175.800 -0.033 0.000 1.069 545 F CA -0.548 57.437 58.000 -0.024 0.000 0.953 545 F CB 1.859 40.837 39.000 -0.037 0.000 1.322 545 F HN 0.178 nan 8.300 nan 0.000 0.479 546 E N 0.282 120.571 120.200 0.149 0.000 2.277 546 E HA 0.586 4.936 4.350 0.000 0.000 0.266 546 E C -1.612 175.002 176.600 0.023 0.000 0.901 546 E CA -0.910 55.524 56.400 0.057 0.000 0.782 546 E CB 2.221 31.930 29.700 0.016 0.000 1.228 546 E HN 0.428 nan 8.360 nan 0.000 0.424 547 C N 1.545 120.851 119.300 0.009 0.000 2.355 547 C HA 0.495 4.955 4.460 0.000 0.000 0.332 547 C C 0.257 175.255 174.990 0.012 0.000 1.255 547 C CA -0.548 58.466 59.018 -0.007 0.000 1.792 547 C CB 0.183 27.927 27.740 0.006 0.000 2.300 547 C HN 0.756 nan 8.230 nan 0.000 0.515 548 E N 0.803 121.018 120.200 0.025 0.000 2.404 548 E HA 0.331 4.681 4.350 0.000 0.000 0.264 548 E C -0.905 175.835 176.600 0.232 0.000 0.946 548 E CA -0.817 55.657 56.400 0.124 0.000 0.806 548 E CB 1.147 30.938 29.700 0.152 0.000 1.334 548 E HN 0.608 nan 8.360 nan 0.000 0.429 549 N N 1.819 120.663 118.700 0.240 0.000 2.472 549 N HA 0.125 4.865 4.740 0.000 0.000 0.277 549 N C -0.582 175.066 175.510 0.230 0.000 1.081 549 N CA -0.104 53.063 53.050 0.195 0.000 0.973 549 N CB 1.119 39.676 38.487 0.117 0.000 1.105 549 N HN 0.315 nan 8.380 nan 0.000 0.470 550 R N 2.945 123.543 120.500 0.164 0.000 2.389 550 R HA 0.222 4.563 4.340 0.000 0.000 0.295 550 R C -2.017 174.244 176.300 -0.065 0.000 1.075 550 R CA -0.819 55.271 56.100 -0.016 0.000 1.005 550 R CB 0.444 30.759 30.300 0.026 0.000 0.987 550 R HN 0.342 nan 8.270 nan 0.000 0.452 551 P HA 0.306 nan 4.420 nan 0.000 0.337 551 P C -0.552 176.722 177.300 -0.043 0.000 1.340 551 P CA -0.029 63.015 63.100 -0.093 0.000 0.764 551 P CB 0.231 31.850 31.700 -0.136 0.000 1.718 552 G N -0.471 108.314 108.800 -0.025 0.000 2.814 552 G HA2 -0.102 3.858 3.960 0.000 0.000 0.677 552 G HA3 -0.102 3.858 3.960 0.000 0.000 0.677 552 G C -1.948 172.979 174.900 0.045 0.000 1.429 552 G CA -0.181 44.928 45.100 0.015 0.000 0.868 552 G HN 0.474 nan 8.290 nan 0.000 0.553 553 P HA 0.083 nan 4.420 nan 0.000 0.245 553 P C 0.527 177.864 177.300 0.061 0.000 1.206 553 P CA 0.353 63.480 63.100 0.045 0.000 0.781 553 P CB 0.178 31.895 31.700 0.029 0.000 0.994 554 Y N 2.337 122.655 120.300 0.029 0.000 2.597 554 Y HA 0.135 4.685 4.550 0.000 0.000 0.336 554 Y C 0.285 176.216 175.900 0.052 0.000 1.216 554 Y CA 0.345 58.480 58.100 0.058 0.000 1.463 554 Y CB 0.429 38.960 38.460 0.118 0.000 1.303 554 Y HN -0.079 nan 8.280 nan 0.000 0.576 555 E N 6.719 126.430 120.200 -0.815 0.000 2.313 555 E HA 0.168 4.518 4.350 0.000 0.000 0.280 555 E C -1.907 174.292 176.600 -0.669 0.000 0.898 555 E CA -0.797 55.316 56.400 -0.478 0.000 0.803 555 E CB 0.543 30.100 29.700 -0.239 0.000 1.286 555 E HN 0.560 nan 8.360 nan 0.000 0.401 556 F N 4.083 123.804 119.950 -0.381 0.000 2.543 556 F HA 0.513 5.041 4.527 0.000 0.000 0.375 556 F C -0.130 175.596 175.800 -0.123 0.000 1.075 556 F CA 0.539 58.450 58.000 -0.148 0.000 1.225 556 F CB 0.346 39.408 39.000 0.103 0.000 1.099 556 F HN 0.575 nan 8.300 nan 0.000 0.561 557 R N 5.101 124.891 120.500 -1.182 0.000 2.522 557 R HA 0.396 4.736 4.340 0.000 0.000 0.283 557 R C -0.568 175.209 176.300 -0.872 0.000 1.074 557 R CA -0.737 54.859 56.100 -0.840 0.000 0.925 557 R CB 0.278 30.323 30.300 -0.426 0.000 1.205 557 R HN 0.820 nan 8.270 nan 0.000 0.436 558 E N 0.000 119.809 120.200 -0.652 0.000 2.725 558 E HA 0.000 4.350 4.350 0.000 0.000 0.291 558 E CA 0.000 56.197 56.400 -0.337 0.000 0.976 558 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 558 E HN 0.000 nan 8.360 nan 0.000 0.440