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_F DATA FIRST_RESID 302 DATA SEQUENCE SYNYLKAARK IICIGRNYAA HXXXXXXXXX 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 0.000 174.601 174.600 0.002 0.000 1.055 302 S CA 0.000 58.230 58.200 0.049 0.000 1.107 302 S CB 0.000 63.225 63.200 0.042 0.000 0.593 303 Y N 3.135 123.540 120.300 0.175 0.000 2.557 303 Y HA 0.395 4.945 4.550 0.000 0.000 0.247 303 Y C 1.887 177.817 175.900 0.051 0.000 1.164 303 Y CA -0.594 57.607 58.100 0.169 0.000 1.218 303 Y CB 0.174 38.675 38.460 0.069 0.000 1.210 303 Y HN 0.580 nan 8.280 nan 0.000 0.529 304 N N 0.417 119.258 118.700 0.235 0.000 2.272 304 N HA -0.228 4.513 4.740 0.000 0.000 0.185 304 N C 1.700 177.272 175.510 0.104 0.000 1.014 304 N CA 1.714 54.845 53.050 0.137 0.000 0.870 304 N CB -0.284 38.276 38.487 0.122 0.000 0.975 304 N HN 0.681 nan 8.380 nan 0.000 0.433 305 Y N 0.058 120.395 120.300 0.062 0.000 2.274 305 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 305 Y C 2.012 177.946 175.900 0.057 0.000 1.145 305 Y CA 0.634 58.759 58.100 0.041 0.000 1.203 305 Y CB -0.565 37.905 38.460 0.016 0.000 0.984 305 Y HN -0.137 nan 8.280 nan 0.000 0.533 306 L N 1.333 122.124 121.223 -0.720 0.000 2.187 306 L HA -0.184 4.156 4.340 0.000 0.000 0.213 306 L C 2.127 178.909 176.870 -0.147 0.000 1.100 306 L CA 1.742 56.295 54.840 -0.478 0.000 0.765 306 L CB -1.242 40.599 42.059 -0.364 0.000 0.904 306 L HN 0.426 nan 8.230 nan 0.000 0.437 307 K N -0.376 119.980 120.400 -0.074 0.000 2.217 307 K HA 0.004 4.324 4.320 0.000 0.000 0.202 307 K C 1.820 178.426 176.600 0.010 0.000 1.051 307 K CA 1.049 57.332 56.287 -0.007 0.000 0.952 307 K CB -0.038 32.470 32.500 0.014 0.000 0.736 307 K HN 0.246 nan 8.250 nan 0.000 0.453 308 A N 0.858 123.689 122.820 0.018 0.000 2.275 308 A HA 0.313 4.633 4.320 0.000 0.000 0.212 308 A C 0.655 178.259 177.584 0.032 0.000 1.201 308 A CA -0.122 51.935 52.037 0.034 0.000 0.843 308 A CB 0.135 19.166 19.000 0.051 0.000 0.873 308 A HN 0.190 nan 8.150 nan 0.000 0.492 309 A N 0.106 122.940 122.820 0.024 0.000 2.310 309 A HA 0.529 4.849 4.320 0.000 0.000 0.300 309 A C 0.907 178.501 177.584 0.018 0.000 1.269 309 A CA -0.531 51.522 52.037 0.028 0.000 0.909 309 A CB 0.004 19.023 19.000 0.030 0.000 1.144 309 A HN 0.420 nan 8.150 nan 0.000 0.540 310 R N 0.880 121.389 120.500 0.016 0.000 2.240 310 R HA 0.051 4.392 4.340 0.000 0.000 0.203 310 R C 0.404 176.711 176.300 0.012 0.000 1.011 310 R CA 1.404 57.513 56.100 0.014 0.000 1.007 310 R CB -0.015 30.293 30.300 0.014 0.000 0.911 310 R HN 0.835 nan 8.270 nan 0.000 0.468 311 K N -0.826 119.581 120.400 0.011 0.000 2.575 311 K HA 0.368 4.688 4.320 0.000 0.000 0.279 311 K C -1.331 175.277 176.600 0.013 0.000 0.969 311 K CA -0.760 55.533 56.287 0.010 0.000 0.868 311 K CB 1.432 33.934 32.500 0.003 0.000 1.457 311 K HN -0.163 nan 8.250 nan 0.000 0.426 312 I N 2.768 123.348 120.570 0.017 0.000 2.439 312 I HA 0.407 4.578 4.170 0.000 0.000 0.283 312 I C -0.894 175.228 176.117 0.009 0.000 1.023 312 I CA -0.839 60.474 61.300 0.021 0.000 1.100 312 I CB 1.570 39.593 38.000 0.038 0.000 1.238 312 I HN 0.599 nan 8.210 nan 0.000 0.445 313 I N 6.297 126.855 120.570 -0.021 0.000 2.474 313 I HA 0.590 4.760 4.170 0.000 0.000 0.294 313 I C -0.830 175.210 176.117 -0.129 0.000 1.005 313 I CA -0.135 61.131 61.300 -0.057 0.000 1.113 313 I CB 1.210 39.187 38.000 -0.039 0.000 1.289 313 I HN 0.626 nan 8.210 nan 0.000 0.436 314 C N 6.848 125.939 119.300 -0.348 0.000 2.634 314 C HA 0.581 5.041 4.460 0.000 0.000 0.313 314 C C -0.054 174.593 174.990 -0.572 0.000 1.198 314 C CA -0.972 57.722 59.018 -0.539 0.000 1.605 314 C CB 1.247 28.431 27.740 -0.927 0.000 2.196 314 C HN 0.718 nan 8.230 nan 0.000 0.486 315 I N 1.645 121.970 120.570 -0.409 0.000 2.498 315 I HA 0.699 4.870 4.170 0.000 0.000 0.301 315 I C 0.425 176.234 176.117 -0.513 0.000 0.984 315 I CA 0.378 61.307 61.300 -0.618 0.000 1.204 315 I CB 1.421 39.124 38.000 -0.494 0.000 1.362 315 I HN 0.871 nan 8.210 nan 0.000 0.471 316 G N 4.030 112.346 108.800 -0.806 0.000 2.511 316 G HA2 0.460 4.420 3.960 0.000 0.000 0.318 316 G HA3 0.460 4.420 3.960 0.000 0.000 0.318 316 G C -0.851 173.665 174.900 -0.641 0.000 1.210 316 G CA -0.949 43.732 45.100 -0.699 0.000 0.969 316 G HN 0.759 nan 8.290 nan 0.000 0.484 317 R N -0.211 120.152 120.500 -0.229 0.000 2.965 317 R HA -0.204 4.136 4.340 0.000 0.000 0.245 317 R C 0.141 176.396 176.300 -0.076 0.000 0.861 317 R CA 0.875 56.931 56.100 -0.073 0.000 0.614 317 R CB -1.149 29.138 30.300 -0.020 0.000 1.229 317 R HN 0.671 nan 8.270 nan 0.000 0.503 318 N N 0.465 119.169 118.700 0.007 0.000 2.351 318 N HA 0.087 4.827 4.740 0.000 0.000 0.254 318 N C -1.214 174.253 175.510 -0.072 0.000 1.241 318 N CA -0.093 52.943 53.050 -0.024 0.000 0.883 318 N CB 0.593 39.045 38.487 -0.058 0.000 1.202 318 N HN 0.203 nan 8.380 nan 0.000 0.512 319 Y N 0.349 120.607 120.300 -0.070 0.000 2.406 319 Y HA 0.533 5.083 4.550 0.000 0.000 0.340 319 Y C -0.085 175.773 175.900 -0.070 0.000 0.975 319 Y CA -0.740 57.318 58.100 -0.069 0.000 1.056 319 Y CB 1.901 40.325 38.460 -0.061 0.000 1.210 319 Y HN -0.019 nan 8.280 nan 0.000 0.448 320 A N 1.557 124.396 122.820 0.032 0.000 2.302 320 A HA 0.667 4.987 4.320 0.000 0.000 0.285 320 A C 0.981 178.561 177.584 -0.005 0.000 1.105 320 A CA 0.150 52.189 52.037 0.004 0.000 0.816 320 A CB 0.608 19.590 19.000 -0.030 0.000 1.067 320 A HN 1.015 nan 8.150 nan 0.000 0.489 321 A N 0.902 123.696 122.820 -0.044 0.000 1.930 321 A HA 0.247 4.568 4.320 0.000 0.000 0.217 321 A C 0.828 178.030 177.584 -0.637 0.000 1.175 321 A CA 1.871 53.760 52.037 -0.247 0.000 0.627 321 A CB -0.436 18.518 19.000 -0.075 0.000 0.815 321 A HN 0.956 nan 8.150 nan 0.000 0.443 334 P HA 0.823 nan 4.420 nan 0.000 0.274 334 P C -0.478 176.662 177.300 -0.266 0.000 1.246 334 P CA -0.292 62.591 63.100 -0.362 0.000 0.795 334 P CB 0.347 31.617 31.700 -0.716 0.000 1.006 335 F N -0.706 119.031 119.950 -0.355 0.000 2.561 335 F HA 0.756 5.283 4.527 0.000 0.000 0.321 335 F C -1.144 174.386 175.800 -0.452 0.000 1.065 335 F CA -1.695 56.178 58.000 -0.212 0.000 0.934 335 F CB 0.928 39.860 39.000 -0.112 0.000 1.215 335 F HN 0.040 nan 8.300 nan 0.000 0.471 336 F N 2.063 122.142 119.950 0.216 0.000 2.577 336 F HA 0.790 5.317 4.527 0.000 0.000 0.318 336 F C -0.703 175.183 175.800 0.143 0.000 1.065 336 F CA -1.316 56.711 58.000 0.045 0.000 0.929 336 F CB 2.158 41.115 39.000 -0.072 0.000 1.237 336 F HN 0.607 nan 8.300 nan 0.000 0.468 337 F N -0.467 119.627 119.950 0.241 0.000 2.668 337 F HA 0.824 5.351 4.527 0.000 0.000 0.309 337 F C -2.116 173.758 175.800 0.124 0.000 1.117 337 F CA -1.575 56.504 58.000 0.133 0.000 0.951 337 F CB 0.922 39.997 39.000 0.124 0.000 1.323 337 F HN 0.289 nan 8.300 nan 0.000 0.451 338 L N 1.939 123.363 121.223 0.335 0.000 2.375 338 L HA 0.645 4.986 4.340 0.000 0.000 0.268 338 L C -0.488 176.565 176.870 0.305 0.000 1.058 338 L CA -0.953 54.014 54.840 0.212 0.000 0.803 338 L CB 1.831 43.959 42.059 0.115 0.000 1.212 338 L HN 0.677 nan 8.230 nan 0.000 0.451 339 K N 2.108 122.624 120.400 0.192 0.000 2.427 339 K HA 0.444 4.764 4.320 0.000 0.000 0.252 339 K C -2.593 174.046 176.600 0.065 0.000 0.931 339 K CA -1.627 54.759 56.287 0.164 0.000 0.793 339 K CB 2.415 35.035 32.500 0.199 0.000 1.211 339 K HN 0.293 nan 8.250 nan 0.000 0.426 340 P HA 0.002 nan 4.420 nan 0.000 0.279 340 P C 0.486 177.747 177.300 -0.066 0.000 1.239 340 P CA -0.216 62.863 63.100 -0.035 0.000 0.789 340 P CB 1.038 32.692 31.700 -0.077 0.000 0.933 341 T N -1.820 112.698 114.554 -0.060 0.000 3.051 341 T HA -0.115 4.235 4.350 0.000 0.000 0.269 341 T C 1.525 176.106 174.700 -0.198 0.000 1.127 341 T CA 1.273 63.331 62.100 -0.071 0.000 1.107 341 T CB -1.011 67.846 68.868 -0.018 0.000 0.898 341 T HN 0.478 nan 8.240 nan 0.000 0.517 342 S N 1.820 117.323 115.700 -0.329 0.000 2.522 342 S HA -0.017 4.453 4.470 0.000 0.000 0.227 342 S C 2.009 176.031 174.600 -0.964 0.000 0.986 342 S CA 0.499 58.146 58.200 -0.921 0.000 0.929 342 S CB -0.599 62.247 63.200 -0.591 0.000 0.769 342 S HN 0.700 nan 8.310 nan 0.000 0.529 343 S N 0.786 116.244 115.700 -0.403 0.000 2.593 343 S HA 0.301 4.772 4.470 0.000 0.000 0.217 343 S C 0.525 175.062 174.600 -0.106 0.000 0.966 343 S CA -0.625 57.458 58.200 -0.195 0.000 0.914 343 S CB -0.774 62.408 63.200 -0.030 0.000 0.776 343 S HN 0.523 nan 8.310 nan 0.000 0.523 344 I N 1.857 122.336 120.570 -0.151 0.000 2.692 344 I HA 0.269 4.439 4.170 0.000 0.000 0.284 344 I C -0.144 176.012 176.117 0.067 0.000 1.159 344 I CA -0.162 61.127 61.300 -0.018 0.000 1.423 344 I CB 1.218 39.224 38.000 0.011 0.000 1.380 344 I HN 0.121 nan 8.210 nan 0.000 0.580 345 V N 5.693 125.664 119.914 0.094 0.000 2.891 345 V HA 0.495 4.615 4.120 0.000 0.000 0.304 345 V C -0.307 175.942 176.094 0.257 0.000 1.171 345 V CA -0.203 62.192 62.300 0.159 0.000 0.943 345 V CB 2.523 34.420 31.823 0.123 0.000 1.037 345 V HN 0.919 nan 8.190 nan 0.000 0.427 346 T N 4.460 119.172 114.554 0.264 0.000 2.950 346 T HA 0.761 5.112 4.350 0.000 0.000 0.288 346 T C -3.000 171.803 174.700 0.172 0.000 1.035 346 T CA -2.415 59.857 62.100 0.288 0.000 1.028 346 T CB 1.783 70.621 68.868 -0.050 0.000 1.109 346 T HN 0.518 nan 8.240 nan 0.000 0.514 347 P HA 0.123 nan 4.420 nan 0.000 0.265 347 P C 1.127 178.278 177.300 -0.248 0.000 1.187 347 P CA -0.220 62.570 63.100 -0.518 0.000 0.766 347 P CB 0.318 31.755 31.700 -0.438 0.000 0.820 348 L N 0.681 121.763 121.223 -0.235 0.000 2.129 348 L HA -0.169 4.171 4.340 0.000 0.000 0.212 348 L C 0.926 177.729 176.870 -0.112 0.000 1.087 348 L CA 1.404 56.164 54.840 -0.134 0.000 0.757 348 L CB -0.741 41.250 42.059 -0.113 0.000 0.896 348 L HN 0.360 nan 8.230 nan 0.000 0.434 349 S N 0.297 115.925 115.700 -0.120 0.000 2.560 349 S HA 0.250 4.720 4.470 0.000 0.000 0.323 349 S C 0.214 174.776 174.600 -0.063 0.000 1.191 349 S CA 0.097 58.254 58.200 -0.072 0.000 1.231 349 S CB 0.246 63.415 63.200 -0.052 0.000 1.224 349 S HN 0.391 nan 8.310 nan 0.000 0.545 359 A N 1.291 124.110 122.820 -0.002 0.000 2.444 359 A HA 0.419 4.739 4.320 0.000 0.000 0.273 359 A C 0.958 178.536 177.584 -0.010 0.000 1.136 359 A CA 1.006 53.043 52.037 -0.001 0.000 0.799 359 A CB -0.821 18.179 19.000 -0.001 0.000 1.081 359 A HN 0.657 nan 8.150 nan 0.000 0.509 360 N N 0.126 118.816 118.700 -0.017 0.000 2.965 360 N HA -0.171 4.569 4.740 0.000 0.000 0.232 360 N C 0.305 175.780 175.510 -0.059 0.000 0.913 360 N CA 1.190 54.214 53.050 -0.043 0.000 0.981 360 N CB -0.992 37.477 38.487 -0.030 0.000 1.077 360 N HN 0.829 nan 8.380 nan 0.000 0.589 361 S N 0.011 115.692 115.700 -0.032 0.000 2.548 361 S HA 0.330 4.800 4.470 0.000 0.000 0.277 361 S C 1.428 176.018 174.600 -0.017 0.000 1.315 361 S CA 0.792 58.982 58.200 -0.016 0.000 1.050 361 S CB 1.095 64.291 63.200 -0.006 0.000 0.918 361 S HN 0.305 nan 8.310 nan 0.000 0.497 362 T N 2.040 116.598 114.554 0.007 0.000 3.044 362 T HA 0.357 4.708 4.350 0.000 0.000 0.260 362 T C -0.314 174.597 174.700 0.351 0.000 1.019 362 T CA -0.323 61.810 62.100 0.054 0.000 0.921 362 T CB -0.355 68.432 68.868 -0.135 0.000 1.053 362 T HN 0.531 nan 8.240 nan 0.000 0.533 363 F N 1.512 121.515 119.950 0.088 0.000 2.775 363 F HA 0.385 4.913 4.527 0.001 0.000 0.339 363 F C -1.124 174.706 175.800 0.050 0.000 1.159 363 F CA -1.333 56.720 58.000 0.087 0.000 1.145 363 F CB 0.866 39.913 39.000 0.079 0.000 1.408 363 F HN -0.009 nan 8.300 nan 0.000 0.597 364 N N 4.165 122.447 118.700 -0.697 0.000 2.416 364 N HA 0.442 5.182 4.740 0.000 0.000 0.267 364 N C 0.216 175.315 175.510 -0.684 0.000 1.294 364 N CA 0.546 53.279 53.050 -0.530 0.000 0.891 364 N CB 0.580 38.926 38.487 -0.236 0.000 1.238 364 N HN 1.140 nan 8.380 nan 0.000 0.508 365 G N 1.032 108.979 108.800 -1.421 0.000 2.730 365 G HA2 -0.197 3.764 3.960 0.000 0.000 0.686 365 G HA3 -0.197 3.764 3.960 0.000 0.000 0.686 365 G C -0.713 173.968 174.900 -0.365 0.000 1.343 365 G CA -0.744 43.918 45.100 -0.730 0.000 0.826 365 G HN 0.177 nan 8.290 nan 0.000 0.582 366 L N 1.194 122.389 121.223 -0.047 0.000 2.418 366 L HA 0.314 4.655 4.340 0.000 0.000 0.265 366 L C 1.139 177.994 176.870 -0.025 0.000 1.143 366 L CA -1.139 53.713 54.840 0.019 0.000 0.809 366 L CB 0.500 42.605 42.059 0.077 0.000 1.124 366 L HN 0.607 nan 8.230 nan 0.000 0.456 367 N N 0.811 119.497 118.700 -0.023 0.000 2.354 367 N HA -0.013 4.727 4.740 0.000 0.000 0.246 367 N C 0.824 176.330 175.510 -0.007 0.000 1.285 367 N CA -0.371 52.664 53.050 -0.025 0.000 0.925 367 N CB 0.567 39.036 38.487 -0.030 0.000 1.174 367 N HN 0.519 nan 8.380 nan 0.000 0.478 368 E N 0.371 120.569 120.200 -0.004 0.000 2.331 368 E HA -0.173 4.178 4.350 0.000 0.000 0.199 368 E C 0.354 176.967 176.600 0.021 0.000 1.008 368 E CA 0.913 57.318 56.400 0.008 0.000 0.843 368 E CB 0.020 29.725 29.700 0.008 0.000 0.761 368 E HN 0.415 nan 8.360 nan 0.000 0.507 369 D N -0.945 119.466 120.400 0.018 0.000 2.317 369 D HA -0.030 4.610 4.640 0.000 0.000 0.211 369 D C 1.342 177.676 176.300 0.058 0.000 0.966 369 D CA 1.053 55.075 54.000 0.037 0.000 0.876 369 D CB 0.154 40.959 40.800 0.009 0.000 0.927 369 D HN 0.320 nan 8.370 nan 0.000 0.519 370 G N -0.249 108.569 108.800 0.031 0.000 2.205 370 G HA2 -0.280 3.681 3.960 0.000 0.000 0.261 370 G HA3 -0.280 3.681 3.960 0.000 0.000 0.261 370 G C 0.770 175.680 174.900 0.015 0.000 0.980 370 G CA 0.764 45.882 45.100 0.029 0.000 0.632 370 G HN 0.432 nan 8.290 nan 0.000 0.533 371 T N 0.215 114.748 114.554 -0.036 0.000 2.913 371 T HA 0.498 4.848 4.350 0.000 0.000 0.297 371 T C 0.195 174.840 174.700 -0.092 0.000 1.029 371 T CA 0.631 62.620 62.100 -0.185 0.000 1.104 371 T CB 0.817 69.517 68.868 -0.281 0.000 0.964 371 T HN 0.497 nan 8.240 nan 0.000 0.532 372 N N 3.651 122.301 118.700 -0.083 0.000 2.716 372 N HA 0.328 5.068 4.740 0.000 0.000 0.245 372 N C -3.039 172.483 175.510 0.020 0.000 1.495 372 N CA -1.391 51.670 53.050 0.018 0.000 0.759 372 N CB 0.972 39.546 38.487 0.144 0.000 1.261 372 N HN 0.219 nan 8.380 nan 0.000 0.515 373 P HA 0.312 nan 4.420 nan 0.000 0.262 373 P C 0.113 177.421 177.300 0.014 0.000 1.182 373 P CA 0.404 63.483 63.100 -0.035 0.000 0.761 373 P CB 0.892 32.555 31.700 -0.062 0.000 0.795 374 G N 3.169 111.980 108.800 0.019 0.000 2.328 374 G HA2 0.441 4.401 3.960 0.000 0.000 0.295 374 G HA3 0.441 4.401 3.960 0.000 0.000 0.295 374 G C -3.397 171.486 174.900 -0.028 0.000 1.413 374 G CA -0.797 44.297 45.100 -0.010 0.000 0.817 374 G HN 0.270 nan 8.290 nan 0.000 0.546 375 P HA 0.621 nan 4.420 nan 0.000 0.289 375 P C -0.619 176.500 177.300 -0.302 0.000 1.300 375 P CA -0.696 62.282 63.100 -0.204 0.000 0.828 375 P CB 1.585 33.097 31.700 -0.313 0.000 1.235 376 I N 0.547 121.010 120.570 -0.177 0.000 2.395 376 I HA 0.246 4.416 4.170 0.000 0.000 0.289 376 I C 0.305 176.340 176.117 -0.137 0.000 1.023 376 I CA -0.470 60.751 61.300 -0.131 0.000 1.350 376 I CB -0.857 37.091 38.000 -0.087 0.000 1.409 376 I HN 0.259 nan 8.210 nan 0.000 0.507 377 F N 6.349 126.366 119.950 0.112 0.000 2.334 377 F HA 0.405 4.932 4.527 0.000 0.000 0.367 377 F C 0.689 176.552 175.800 0.106 0.000 1.115 377 F CA -0.594 57.466 58.000 0.100 0.000 1.116 377 F CB 0.814 39.877 39.000 0.105 0.000 1.230 377 F HN 0.234 nan 8.300 nan 0.000 0.484 378 I N 6.946 127.668 120.570 0.252 0.000 2.363 378 I HA 0.143 4.313 4.170 0.000 0.000 0.292 378 I C -1.865 174.287 176.117 0.057 0.000 1.075 378 I CA -2.006 59.374 61.300 0.134 0.000 1.333 378 I CB 0.546 38.593 38.000 0.079 0.000 1.415 378 I HN 0.253 nan 8.210 nan 0.000 0.502 379 P HA 0.028 nan 4.420 nan 0.000 0.266 379 P C -0.566 176.754 177.300 0.033 0.000 1.195 379 P CA -0.166 62.845 63.100 -0.149 0.000 0.768 379 P CB 0.522 31.770 31.700 -0.753 0.000 0.838 380 R N 1.478 122.051 120.500 0.121 0.000 2.522 380 R HA 0.260 4.600 4.340 0.000 0.000 0.284 380 R C 1.444 177.814 176.300 0.116 0.000 1.032 380 R CA 1.066 57.221 56.100 0.092 0.000 1.049 380 R CB -0.475 29.859 30.300 0.057 0.000 0.956 380 R HN 0.896 nan 8.270 nan 0.000 0.422 381 G N 1.473 110.335 108.800 0.103 0.000 2.159 381 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 381 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 381 G C -0.023 175.027 174.900 0.251 0.000 0.977 381 G CA 0.012 45.205 45.100 0.155 0.000 0.652 381 G HN 0.443 nan 8.290 nan 0.000 0.531 382 V N 0.680 120.674 119.914 0.134 0.000 2.435 382 V HA 0.639 4.759 4.120 0.000 0.000 0.290 382 V C 0.362 176.446 176.094 -0.018 0.000 1.030 382 V CA -0.886 61.420 62.300 0.011 0.000 0.881 382 V CB 1.829 33.591 31.823 -0.103 0.000 0.983 382 V HN 0.366 nan 8.190 nan 0.000 0.445 383 K N 4.719 125.080 120.400 -0.064 0.000 2.248 383 K HA 0.494 4.814 4.320 0.000 0.000 0.281 383 K C -1.097 175.438 176.600 -0.108 0.000 1.054 383 K CA -0.165 56.086 56.287 -0.060 0.000 0.903 383 K CB 1.100 33.559 32.500 -0.069 0.000 1.077 383 K HN 0.397 nan 8.250 nan 0.000 0.474 384 V N 5.782 125.667 119.914 -0.049 0.000 2.394 384 V HA 0.309 4.429 4.120 0.000 0.000 0.282 384 V C -0.111 176.003 176.094 0.034 0.000 1.031 384 V CA -0.720 61.532 62.300 -0.079 0.000 0.881 384 V CB 0.858 32.594 31.823 -0.145 0.000 0.982 384 V HN 0.799 nan 8.190 nan 0.000 0.451 385 H N 4.099 123.068 119.070 -0.167 0.000 2.463 385 H HA 0.476 5.032 4.556 0.000 0.000 0.332 385 H C -0.360 174.845 175.328 -0.205 0.000 1.127 385 H CA -0.806 55.119 56.048 -0.205 0.000 1.238 385 H CB 1.457 31.095 29.762 -0.208 0.000 1.478 385 H HN 0.821 nan 8.280 nan 0.000 0.499 386 H N 0.847 119.891 119.070 -0.044 0.000 2.472 386 H HA 0.396 4.952 4.556 0.000 0.000 0.335 386 H C -0.924 174.356 175.328 -0.079 0.000 1.136 386 H CA -0.795 55.196 56.048 -0.095 0.000 1.264 386 H CB 1.635 31.333 29.762 -0.107 0.000 1.486 386 H HN 0.681 nan 8.280 nan 0.000 0.517 387 E N 3.001 123.233 120.200 0.053 0.000 2.528 387 E HA 0.136 4.487 4.350 0.000 0.000 0.277 387 E C -0.981 175.626 176.600 0.011 0.000 0.980 387 E CA -0.713 55.695 56.400 0.014 0.000 0.796 387 E CB 1.939 31.647 29.700 0.013 0.000 1.427 387 E HN 0.428 nan 8.360 nan 0.000 0.394 388 I N 2.659 123.230 120.570 0.002 0.000 2.556 388 I HA 0.047 4.218 4.170 0.000 0.000 0.284 388 I C -0.307 175.767 176.117 -0.072 0.000 1.114 388 I CA 0.675 61.950 61.300 -0.041 0.000 1.418 388 I CB 0.174 38.138 38.000 -0.060 0.000 1.394 388 I HN 0.443 nan 8.210 nan 0.000 0.552 389 E N 5.779 125.951 120.200 -0.047 0.000 2.383 389 E HA 0.350 4.700 4.350 0.000 0.000 0.275 389 E C -1.671 174.906 176.600 -0.038 0.000 0.918 389 E CA -1.129 55.250 56.400 -0.035 0.000 0.764 389 E CB 2.259 31.958 29.700 -0.001 0.000 1.252 389 E HN 0.456 nan 8.360 nan 0.000 0.449 390 L N 1.713 122.915 121.223 -0.036 0.000 2.290 390 L HA 0.573 4.913 4.340 0.000 0.000 0.284 390 L C -0.924 175.889 176.870 -0.094 0.000 1.078 390 L CA 0.003 54.778 54.840 -0.109 0.000 0.815 390 L CB 0.835 42.803 42.059 -0.152 0.000 1.162 390 L HN 0.630 nan 8.230 nan 0.000 0.435 391 A N 6.463 129.217 122.820 -0.111 0.000 2.317 391 A HA 0.709 5.029 4.320 0.000 0.000 0.327 391 A C -0.941 176.580 177.584 -0.105 0.000 1.178 391 A CA -0.655 51.341 52.037 -0.069 0.000 0.817 391 A CB 0.575 19.569 19.000 -0.010 0.000 1.189 391 A HN 0.744 nan 8.150 nan 0.000 0.489 392 L N 2.379 123.560 121.223 -0.071 0.000 2.309 392 L HA 0.476 4.816 4.340 0.000 0.000 0.282 392 L C -1.091 175.757 176.870 -0.037 0.000 1.036 392 L CA -0.664 54.134 54.840 -0.070 0.000 0.806 392 L CB 1.574 43.604 42.059 -0.048 0.000 1.220 392 L HN 0.555 nan 8.230 nan 0.000 0.429 393 I N 3.217 123.756 120.570 -0.051 0.000 2.359 393 I HA 0.203 4.374 4.170 0.000 0.000 0.284 393 I C 0.157 176.257 176.117 -0.027 0.000 1.018 393 I CA -0.303 60.983 61.300 -0.023 0.000 1.173 393 I CB 1.477 39.437 38.000 -0.066 0.000 1.326 393 I HN 0.156 nan 8.210 nan 0.000 0.462 394 V N 5.135 125.038 119.914 -0.018 0.000 2.673 394 V HA 0.069 4.189 4.120 0.000 0.000 0.303 394 V C 1.224 177.289 176.094 -0.048 0.000 1.046 394 V CA 0.536 62.816 62.300 -0.033 0.000 1.126 394 V CB 1.159 32.958 31.823 -0.039 0.000 0.934 394 V HN 0.952 nan 8.190 nan 0.000 0.487 395 S N 2.719 118.385 115.700 -0.056 0.000 2.578 395 S HA 0.301 4.771 4.470 0.000 0.000 0.231 395 S C 0.117 174.670 174.600 -0.078 0.000 0.994 395 S CA -0.314 57.848 58.200 -0.063 0.000 0.956 395 S CB -0.056 63.108 63.200 -0.060 0.000 0.870 395 S HN 0.907 nan 8.310 nan 0.000 0.494 396 K N -0.329 120.012 120.400 -0.098 0.000 2.556 396 K HA 0.375 4.695 4.320 0.000 0.000 0.289 396 K C -1.556 174.946 176.600 -0.164 0.000 1.040 396 K CA -0.967 55.251 56.287 -0.115 0.000 0.894 396 K CB 0.310 32.799 32.500 -0.018 0.000 1.547 396 K HN 0.061 nan 8.250 nan 0.000 0.417 397 H N 0.738 119.808 119.070 0.001 0.000 2.690 397 H HA 0.280 4.836 4.556 0.000 0.000 0.314 397 H C -0.869 174.455 175.328 -0.006 0.000 1.069 397 H CA -0.211 55.834 56.048 -0.004 0.000 1.436 397 H CB 0.820 30.579 29.762 -0.004 0.000 1.462 397 H HN 0.185 nan 8.280 nan 0.000 0.511 398 L N 2.922 124.197 121.223 0.087 0.000 2.342 398 L HA 0.202 4.542 4.340 0.000 0.000 0.276 398 L C 0.032 176.920 176.870 0.030 0.000 0.997 398 L CA -0.185 54.681 54.840 0.043 0.000 0.838 398 L CB 1.523 43.588 42.059 0.011 0.000 1.224 398 L HN 0.474 nan 8.230 nan 0.000 0.416 399 S N 4.179 119.892 115.700 0.022 0.000 2.776 399 S HA 0.482 4.952 4.470 0.000 0.000 0.284 399 S C -0.385 174.208 174.600 -0.013 0.000 1.160 399 S CA -0.537 57.662 58.200 -0.002 0.000 1.051 399 S CB 0.205 63.407 63.200 0.003 0.000 1.037 399 S HN 0.650 nan 8.310 nan 0.000 0.485 400 N N 1.691 120.373 118.700 -0.031 0.000 2.738 400 N HA -0.122 4.618 4.740 0.000 0.000 0.249 400 N C -0.430 175.074 175.510 -0.010 0.000 1.047 400 N CA 0.670 53.703 53.050 -0.028 0.000 0.707 400 N CB -1.412 37.060 38.487 -0.025 0.000 0.937 400 N HN 0.430 nan 8.380 nan 0.000 0.545 401 V N 1.176 121.088 119.914 -0.004 0.000 2.508 401 V HA 0.057 4.177 4.120 0.000 0.000 0.281 401 V C 2.163 178.270 176.094 0.022 0.000 1.041 401 V CA 0.592 62.900 62.300 0.014 0.000 1.016 401 V CB 1.339 33.175 31.823 0.023 0.000 0.984 401 V HN 0.573 nan 8.190 nan 0.000 0.478 402 T N 2.545 117.113 114.554 0.025 0.000 2.812 402 T HA -0.013 4.338 4.350 0.000 0.000 0.264 402 T C 0.524 175.251 174.700 0.044 0.000 1.042 402 T CA 1.007 63.125 62.100 0.031 0.000 1.140 402 T CB 0.031 68.914 68.868 0.024 0.000 0.870 402 T HN 0.754 nan 8.240 nan 0.000 0.445 406 P HA -0.279 nan 4.420 nan 0.000 0.217 406 P C 0.306 177.577 177.300 -0.050 0.000 1.158 406 P CA 1.754 64.668 63.100 -0.309 0.000 0.887 406 P CB 0.181 31.739 31.700 -0.236 0.000 0.792 407 E N -0.386 119.789 120.200 -0.042 0.000 2.338 407 E HA -0.147 4.203 4.350 0.000 0.000 0.197 407 E C 1.577 178.224 176.600 0.078 0.000 1.007 407 E CA 0.863 57.279 56.400 0.025 0.000 0.849 407 E CB -0.816 28.884 29.700 -0.001 0.000 0.774 407 E HN 0.442 nan 8.360 nan 0.000 0.506 408 E N 0.605 120.841 120.200 0.060 0.000 2.427 408 E HA -0.044 4.306 4.350 0.000 0.000 0.196 408 E C 1.689 178.365 176.600 0.126 0.000 1.028 408 E CA 0.304 56.758 56.400 0.089 0.000 0.864 408 E CB 0.192 29.929 29.700 0.061 0.000 0.813 408 E HN 0.106 nan 8.360 nan 0.000 0.514 409 V N 0.788 120.790 119.914 0.146 0.000 2.295 409 V HA -0.298 3.822 4.120 0.000 0.000 0.246 409 V C 2.011 178.217 176.094 0.187 0.000 1.049 409 V CA 1.878 64.272 62.300 0.157 0.000 1.024 409 V CB -0.589 31.336 31.823 0.170 0.000 0.648 409 V HN 0.344 nan 8.190 nan 0.000 0.447 410 Y N 1.485 121.863 120.300 0.129 0.000 2.151 410 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 410 Y C 2.310 178.284 175.900 0.123 0.000 1.166 410 Y CA 2.142 60.350 58.100 0.179 0.000 1.163 410 Y CB -0.261 38.308 38.460 0.182 0.000 0.974 410 Y HN 0.334 nan 8.280 nan 0.000 0.511 411 D N -1.121 119.411 120.400 0.220 0.000 2.363 411 D HA -0.058 4.582 4.640 0.000 0.000 0.220 411 D C 1.586 177.906 176.300 0.034 0.000 0.994 411 D CA 1.051 55.118 54.000 0.112 0.000 0.890 411 D CB 0.133 41.018 40.800 0.143 0.000 0.906 411 D HN 0.312 nan 8.370 nan 0.000 0.530 412 S N 0.129 115.850 115.700 0.035 0.000 2.540 412 S HA 0.160 4.631 4.470 0.000 0.000 0.218 412 S C 1.041 175.632 174.600 -0.015 0.000 0.977 412 S CA -0.348 57.861 58.200 0.016 0.000 0.918 412 S CB 0.679 63.902 63.200 0.038 0.000 0.806 412 S HN 0.335 nan 8.310 nan 0.000 0.496 413 I N -2.621 117.925 120.570 -0.040 0.000 2.957 413 I HA 0.587 4.757 4.170 0.000 0.000 0.310 413 I C 0.314 176.371 176.117 -0.100 0.000 1.063 413 I CA -0.860 60.409 61.300 -0.052 0.000 1.033 413 I CB 1.937 39.929 38.000 -0.015 0.000 1.230 413 I HN -0.281 nan 8.210 nan 0.000 0.447 414 S N 1.413 117.062 115.700 -0.085 0.000 2.503 414 S HA 0.558 5.028 4.470 0.000 0.000 0.215 414 S C 0.540 175.073 174.600 -0.112 0.000 1.003 414 S CA 0.383 58.518 58.200 -0.108 0.000 0.910 414 S CB 0.290 63.439 63.200 -0.085 0.000 0.790 414 S HN 1.137 nan 8.310 nan 0.000 0.514 415 G N 0.662 109.433 108.800 -0.049 0.000 2.351 415 G HA2 0.363 4.323 3.960 0.000 0.000 0.279 415 G HA3 0.363 4.323 3.960 0.000 0.000 0.279 415 G C -1.360 173.547 174.900 0.011 0.000 1.297 415 G CA -0.199 44.937 45.100 0.061 0.000 0.886 415 G HN 0.693 nan 8.290 nan 0.000 0.493 416 V N -3.140 116.765 119.914 -0.015 0.000 3.156 416 V HA 1.085 5.205 4.120 0.000 0.000 0.311 416 V C 0.094 176.067 176.094 -0.203 0.000 1.208 416 V CA -0.024 62.171 62.300 -0.174 0.000 1.063 416 V CB 1.234 32.827 31.823 -0.384 0.000 1.098 416 V HN 2.799 nan 8.190 nan 0.000 0.452 417 A N 0.863 123.566 122.820 -0.195 0.000 2.610 417 A HA 0.835 5.155 4.320 0.000 0.000 0.291 417 A C -1.784 175.748 177.584 -0.086 0.000 1.086 417 A CA -0.570 51.394 52.037 -0.123 0.000 0.677 417 A CB 1.680 20.642 19.000 -0.063 0.000 1.278 417 A HN 1.759 nan 8.150 nan 0.000 0.414 418 L N 1.019 122.227 121.223 -0.025 0.000 2.282 418 L HA 0.860 5.201 4.340 0.000 0.000 0.288 418 L C 0.124 177.016 176.870 0.036 0.000 1.033 418 L CA 0.253 55.086 54.840 -0.012 0.000 0.807 418 L CB 1.100 43.161 42.059 0.004 0.000 1.209 418 L HN 1.361 nan 8.230 nan 0.000 0.423 419 A N 5.265 128.091 122.820 0.011 0.000 2.515 419 A HA 0.762 5.082 4.320 0.000 0.000 0.296 419 A C -1.637 175.933 177.584 -0.023 0.000 1.094 419 A CA -0.616 51.428 52.037 0.012 0.000 0.718 419 A CB 1.338 20.356 19.000 0.029 0.000 1.307 419 A HN 0.666 nan 8.150 nan 0.000 0.408 420 L N 1.517 122.702 121.223 -0.065 0.000 2.298 420 L HA 0.327 4.667 4.340 0.000 0.000 0.284 420 L C -0.785 176.055 176.870 -0.050 0.000 1.013 420 L CA -0.582 54.209 54.840 -0.082 0.000 0.824 420 L CB 1.650 43.602 42.059 -0.178 0.000 1.221 420 L HN 0.828 nan 8.230 nan 0.000 0.418 421 D N 5.273 125.677 120.400 0.006 0.000 2.558 421 D HA 0.194 4.835 4.640 0.000 0.000 0.221 421 D C -0.027 176.284 176.300 0.019 0.000 1.143 421 D CA -0.199 53.843 54.000 0.071 0.000 1.010 421 D CB 0.150 41.047 40.800 0.162 0.000 1.068 421 D HN 0.262 nan 8.370 nan 0.000 0.511 422 L N 2.257 123.428 121.223 -0.086 0.000 2.485 422 L HA 0.214 4.555 4.340 0.000 0.000 0.275 422 L C 0.495 177.280 176.870 -0.141 0.000 1.207 422 L CA 0.253 54.914 54.840 -0.298 0.000 0.855 422 L CB 0.716 42.308 42.059 -0.779 0.000 1.114 422 L HN 0.259 nan 8.230 nan 0.000 0.485 423 T N 1.649 116.116 114.554 -0.145 0.000 2.921 423 T HA 0.438 4.788 4.350 0.000 0.000 0.297 423 T C -0.103 174.619 174.700 0.038 0.000 1.013 423 T CA -0.556 61.562 62.100 0.029 0.000 0.990 423 T CB 1.830 70.660 68.868 -0.063 0.000 1.023 423 T HN 0.635 nan 8.240 nan 0.000 0.447 424 A N 2.891 125.843 122.820 0.220 0.000 2.805 424 A HA 0.353 4.673 4.320 0.000 0.000 0.301 424 A C 1.745 179.199 177.584 -0.217 0.000 1.557 424 A CA -0.287 51.787 52.037 0.063 0.000 1.254 424 A CB -0.249 18.838 19.000 0.145 0.000 1.114 424 A HN 0.790 nan 8.150 nan 0.000 0.553 425 R N 2.820 123.117 120.500 -0.340 0.000 2.115 425 R HA -0.240 4.100 4.340 0.000 0.000 0.239 425 R C 1.977 178.051 176.300 -0.378 0.000 1.133 425 R CA 2.810 58.623 56.100 -0.479 0.000 0.935 425 R CB -0.425 29.348 30.300 -0.878 0.000 0.853 425 R HN 0.823 nan 8.270 nan 0.000 0.433 426 N N -0.132 118.369 118.700 -0.331 0.000 2.289 426 N HA -0.116 4.624 4.740 0.000 0.000 0.184 426 N C 1.634 176.927 175.510 -0.362 0.000 1.016 426 N CA 1.784 54.688 53.050 -0.243 0.000 0.872 426 N CB -0.645 37.788 38.487 -0.090 0.000 0.973 426 N HN 0.236 nan 8.380 nan 0.000 0.433 427 V N 1.083 120.622 119.914 -0.624 0.000 2.453 427 V HA -0.154 3.966 4.120 0.000 0.000 0.247 427 V C 2.810 178.714 176.094 -0.317 0.000 1.048 427 V CA 1.596 63.533 62.300 -0.605 0.000 1.049 427 V CB -0.808 30.706 31.823 -0.514 0.000 0.672 427 V HN 0.373 nan 8.190 nan 0.000 0.457 428 Q N -0.145 119.425 119.800 -0.382 0.000 2.079 428 Q HA -0.244 4.097 4.340 0.000 0.000 0.200 428 Q C 1.938 177.672 176.000 -0.443 0.000 0.974 428 Q CA 1.877 57.360 55.803 -0.533 0.000 0.840 428 Q CB -0.115 28.219 28.738 -0.675 0.000 0.898 428 Q HN 0.602 nan 8.270 nan 0.000 0.430 429 D N 0.613 120.831 120.400 -0.302 0.000 2.104 429 D HA -0.223 4.418 4.640 0.000 0.000 0.194 429 D C 1.655 177.892 176.300 -0.106 0.000 0.994 429 D CA 1.477 55.366 54.000 -0.185 0.000 0.830 429 D CB -0.180 40.550 40.800 -0.116 0.000 0.959 429 D HN 0.474 nan 8.370 nan 0.000 0.452 430 E N 0.466 120.636 120.200 -0.050 0.000 2.110 430 E HA -0.149 4.201 4.350 0.000 0.000 0.193 430 E C 1.984 178.582 176.600 -0.004 0.000 0.988 430 E CA 0.988 57.401 56.400 0.022 0.000 0.804 430 E CB 0.039 29.820 29.700 0.135 0.000 0.745 430 E HN 0.173 nan 8.360 nan 0.000 0.458 431 A N 1.363 124.146 122.820 -0.062 0.000 1.877 431 A HA -0.215 4.105 4.320 0.000 0.000 0.216 431 A C 2.033 179.634 177.584 0.028 0.000 1.186 431 A CA 1.751 53.773 52.037 -0.025 0.000 0.620 431 A CB -0.369 18.571 19.000 -0.099 0.000 0.822 431 A HN 0.157 nan 8.150 nan 0.000 0.443 432 K N 0.251 120.631 120.400 -0.033 0.000 2.009 432 K HA -0.213 4.107 4.320 0.000 0.000 0.210 432 K C 2.146 178.772 176.600 0.044 0.000 1.049 432 K CA 1.876 58.197 56.287 0.057 0.000 0.929 432 K CB -0.274 32.219 32.500 -0.012 0.000 0.714 432 K HN 0.729 nan 8.250 nan 0.000 0.440 433 K N 1.272 121.680 120.400 0.012 0.000 2.097 433 K HA -0.150 4.170 4.320 0.000 0.000 0.206 433 K C 1.568 178.184 176.600 0.026 0.000 1.049 433 K CA 1.486 57.784 56.287 0.018 0.000 0.933 433 K CB -0.111 32.395 32.500 0.011 0.000 0.717 433 K HN 0.007 nan 8.250 nan 0.000 0.442 434 K N 0.241 120.659 120.400 0.031 0.000 2.459 434 K HA 0.063 4.383 4.320 0.000 0.000 0.193 434 K C 0.544 177.169 176.600 0.042 0.000 1.030 434 K CA 0.446 56.753 56.287 0.033 0.000 1.026 434 K CB 0.246 32.767 32.500 0.035 0.000 0.809 434 K HN 0.504 nan 8.250 nan 0.000 0.504 435 G N 2.089 110.923 108.800 0.057 0.000 2.273 435 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 435 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 435 G C -0.095 174.847 174.900 0.069 0.000 1.047 435 G CA 0.125 45.264 45.100 0.064 0.000 0.869 435 G HN 0.144 nan 8.290 nan 0.000 0.502 436 L N -0.812 120.468 121.223 0.095 0.000 2.335 436 L HA 0.567 4.908 4.340 0.000 0.000 0.268 436 L C -1.691 175.275 176.870 0.160 0.000 1.016 436 L CA -2.593 52.303 54.840 0.092 0.000 0.805 436 L CB 1.052 43.152 42.059 0.069 0.000 1.311 436 L HN -0.100 nan 8.230 nan 0.000 0.456 437 P HA -0.040 nan 4.420 nan 0.000 0.268 437 P C -0.595 176.861 177.300 0.261 0.000 1.205 437 P CA -0.034 63.150 63.100 0.140 0.000 0.771 437 P CB 0.305 32.040 31.700 0.057 0.000 0.858 438 W N 1.002 122.245 121.300 -0.095 0.000 3.139 438 W HA 0.027 4.687 4.660 0.000 0.000 0.260 438 W C 1.902 178.331 176.519 -0.151 0.000 1.312 438 W CA 0.315 57.574 57.345 -0.143 0.000 1.606 438 W CB -1.682 27.655 29.460 -0.205 0.000 1.118 438 W HN 0.281 nan 8.180 nan 0.000 0.675 439 T N 1.523 116.137 114.554 0.101 0.000 2.564 439 T HA -0.276 4.074 4.350 0.000 0.000 0.264 439 T C 1.810 176.430 174.700 -0.134 0.000 1.100 439 T CA 2.278 64.376 62.100 -0.003 0.000 1.171 439 T CB -0.409 68.442 68.868 -0.028 0.000 0.863 439 T HN -0.122 nan 8.240 nan 0.000 0.430 440 I N 1.854 122.290 120.570 -0.224 0.000 2.163 440 I HA -0.164 4.006 4.170 0.000 0.000 0.243 440 I C 2.846 178.649 176.117 -0.522 0.000 1.085 440 I CA 1.983 62.985 61.300 -0.496 0.000 1.347 440 I CB -1.702 36.012 38.000 -0.476 0.000 1.044 440 I HN 0.400 nan 8.210 nan 0.000 0.408 441 S N 0.266 115.815 115.700 -0.252 0.000 2.442 441 S HA -0.120 4.351 4.470 0.000 0.000 0.236 441 S C 1.657 176.258 174.600 0.001 0.000 1.007 441 S CA 0.839 58.968 58.200 -0.119 0.000 0.965 441 S CB -0.118 62.949 63.200 -0.222 0.000 0.773 441 S HN 0.351 nan 8.310 nan 0.000 0.504 442 K N 0.327 120.702 120.400 -0.042 0.000 2.373 442 K HA 0.292 4.612 4.320 0.000 0.000 0.200 442 K C 1.216 177.873 176.600 0.094 0.000 1.054 442 K CA 0.681 57.016 56.287 0.079 0.000 1.065 442 K CB 0.751 33.248 32.500 -0.006 0.000 0.886 442 K HN 0.462 nan 8.250 nan 0.000 0.546 443 G N 0.213 108.935 108.800 -0.129 0.000 3.735 443 G HA2 0.174 4.134 3.960 0.000 0.000 0.283 443 G HA3 0.174 4.134 3.960 0.000 0.000 0.283 443 G C -0.121 174.572 174.900 -0.346 0.000 1.007 443 G CA -0.374 44.622 45.100 -0.174 0.000 0.821 443 G HN -0.040 nan 8.290 nan 0.000 0.505 444 F N 1.736 121.250 119.950 -0.726 0.000 2.545 444 F HA 0.121 4.648 4.527 0.000 0.000 0.348 444 F C 0.828 176.378 175.800 -0.417 0.000 1.163 444 F CA -0.390 57.129 58.000 -0.803 0.000 1.331 444 F CB 0.673 38.770 39.000 -1.505 0.000 1.138 444 F HN 0.025 nan 8.300 nan 0.000 0.602 445 D N 1.049 121.458 120.400 0.015 0.000 2.478 445 D HA -0.008 4.632 4.640 0.000 0.000 0.234 445 D C 1.109 177.563 176.300 0.257 0.000 1.154 445 D CA 1.551 55.601 54.000 0.083 0.000 0.874 445 D CB 0.311 41.217 40.800 0.177 0.000 1.198 445 D HN 0.787 nan 8.370 nan 0.000 0.455 446 T N -1.701 112.976 114.554 0.205 0.000 5.221 446 T HA -0.265 4.085 4.350 0.000 0.000 0.299 446 T C 0.299 175.167 174.700 0.281 0.000 1.489 446 T CA 0.589 62.820 62.100 0.218 0.000 2.593 446 T CB -2.189 66.814 68.868 0.225 0.000 1.859 446 T HN 0.210 nan 8.240 nan 0.000 0.982 450 I N 0.792 121.424 120.570 0.102 0.000 2.913 450 I HA 0.638 4.808 4.170 0.000 0.000 0.302 450 I C 0.034 176.381 176.117 0.383 0.000 1.246 450 I CA -0.365 61.061 61.300 0.211 0.000 1.010 450 I CB 2.206 40.315 38.000 0.182 0.000 1.259 450 I HN 0.626 nan 8.210 nan 0.000 0.434 451 S N 5.214 121.099 115.700 0.309 0.000 2.646 451 S HA 0.790 5.260 4.470 0.000 0.000 0.273 451 S C 0.161 174.837 174.600 0.127 0.000 1.168 451 S CA -0.246 58.120 58.200 0.278 0.000 1.013 451 S CB 1.293 64.576 63.200 0.138 0.000 1.098 451 S HN 0.834 nan 8.310 nan 0.000 0.544 452 A N 0.089 122.747 122.820 -0.270 0.000 2.304 452 A HA 0.540 4.861 4.320 0.000 0.000 0.271 452 A C 0.187 177.618 177.584 -0.255 0.000 1.091 452 A CA -0.787 50.851 52.037 -0.665 0.000 0.812 452 A CB -0.243 18.263 19.000 -0.822 0.000 1.056 452 A HN 0.899 nan 8.150 nan 0.000 0.489 453 I N 1.209 121.596 120.570 -0.306 0.000 2.634 453 I HA 0.246 4.416 4.170 0.000 0.000 0.284 453 I C -0.609 175.367 176.117 -0.235 0.000 1.124 453 I CA -0.070 60.945 61.300 -0.474 0.000 1.417 453 I CB 0.885 38.468 38.000 -0.695 0.000 1.396 453 I HN 0.293 nan 8.210 nan 0.000 0.571 454 V N 7.515 127.333 119.914 -0.160 0.000 2.333 454 V HA 0.136 4.256 4.120 0.000 0.000 0.274 454 V C 0.420 176.503 176.094 -0.020 0.000 1.028 454 V CA -0.359 61.924 62.300 -0.029 0.000 0.851 454 V CB 0.955 32.827 31.823 0.082 0.000 1.000 454 V HN 0.840 nan 8.190 nan 0.000 0.456 455 S N 4.899 120.554 115.700 -0.075 0.000 2.558 455 S HA 0.028 4.498 4.470 0.000 0.000 0.288 455 S C 1.598 176.027 174.600 -0.284 0.000 1.318 455 S CA -0.148 57.968 58.200 -0.138 0.000 1.056 455 S CB 0.334 63.464 63.200 -0.117 0.000 0.853 455 S HN 0.841 nan 8.310 nan 0.000 0.505 456 R N 2.951 123.177 120.500 -0.458 0.000 2.341 456 R HA -0.030 4.310 4.340 0.000 0.000 0.213 456 R C 1.635 177.428 176.300 -0.845 0.000 1.082 456 R CA 1.032 56.407 56.100 -1.209 0.000 1.017 456 R CB -0.334 29.461 30.300 -0.842 0.000 0.860 456 R HN 0.740 nan 8.270 nan 0.000 0.473 457 E N 2.379 122.351 120.200 -0.380 0.000 2.267 457 E HA -0.178 4.172 4.350 0.000 0.000 0.197 457 E C 0.951 177.461 176.600 -0.150 0.000 0.998 457 E CA 1.143 57.434 56.400 -0.183 0.000 0.830 457 E CB 0.105 29.742 29.700 -0.105 0.000 0.751 457 E HN 0.488 nan 8.360 nan 0.000 0.491 458 K N -0.371 119.915 120.400 -0.190 0.000 2.365 458 K HA -0.062 4.258 4.320 0.000 0.000 0.197 458 K C 0.844 177.539 176.600 0.159 0.000 1.042 458 K CA 0.731 57.026 56.287 0.012 0.000 0.987 458 K CB 0.092 32.664 32.500 0.119 0.000 0.779 458 K HN 0.156 nan 8.250 nan 0.000 0.484 459 F N -2.395 117.684 119.950 0.214 0.000 2.810 459 F HA 0.399 4.927 4.527 0.000 0.000 0.353 459 F C 1.187 177.175 175.800 0.313 0.000 1.227 459 F CA -0.748 57.416 58.000 0.273 0.000 1.210 459 F CB -0.193 38.936 39.000 0.216 0.000 1.039 459 F HN -0.280 nan 8.300 nan 0.000 0.509 460 S N 1.159 116.934 115.700 0.124 0.000 2.383 460 S HA -0.219 4.251 4.470 0.000 0.000 0.229 460 S C 2.225 176.775 174.600 -0.083 0.000 1.030 460 S CA 2.203 60.430 58.200 0.044 0.000 1.002 460 S CB -0.543 62.660 63.200 0.006 0.000 0.829 460 S HN 0.648 nan 8.310 nan 0.000 0.467 461 S N -0.782 114.881 115.700 -0.061 0.000 2.603 461 S HA 0.040 4.511 4.470 0.000 0.000 0.229 461 S C 0.734 175.075 174.600 -0.432 0.000 0.972 461 S CA 0.236 58.275 58.200 -0.267 0.000 0.935 461 S CB -0.610 62.382 63.200 -0.348 0.000 0.769 461 S HN 0.697 nan 8.310 nan 0.000 0.536 462 Y N 1.217 121.497 120.300 -0.033 0.000 2.636 462 Y HA 0.441 4.991 4.550 0.000 0.000 0.260 462 Y C 1.608 177.473 175.900 -0.058 0.000 1.177 462 Y CA -1.003 57.081 58.100 -0.026 0.000 1.209 462 Y CB 0.125 38.591 38.460 0.010 0.000 1.166 462 Y HN 0.135 nan 8.280 nan 0.000 0.531 463 K N -0.206 120.090 120.400 -0.173 0.000 2.189 463 K HA -0.219 4.101 4.320 0.000 0.000 0.207 463 K C 2.004 178.559 176.600 -0.075 0.000 1.046 463 K CA 1.885 57.944 56.287 -0.380 0.000 0.928 463 K CB -0.200 31.873 32.500 -0.711 0.000 0.720 463 K HN 0.162 nan 8.250 nan 0.000 0.458 464 S N 0.445 116.113 115.700 -0.054 0.000 2.399 464 S HA -0.126 4.344 4.470 0.000 0.000 0.231 464 S C 0.465 175.079 174.600 0.024 0.000 1.022 464 S CA 0.972 59.162 58.200 -0.017 0.000 0.983 464 S CB -0.189 62.993 63.200 -0.030 0.000 0.803 464 S HN 0.377 nan 8.310 nan 0.000 0.480 465 N N -0.714 118.026 118.700 0.067 0.000 3.063 465 N HA 0.126 4.866 4.740 0.000 0.000 0.242 465 N C -0.615 174.942 175.510 0.079 0.000 1.146 465 N CA -0.134 52.957 53.050 0.068 0.000 0.974 465 N CB 0.092 38.602 38.487 0.037 0.000 1.584 465 N HN -0.039 nan 8.380 nan 0.000 0.636 466 L N 1.841 123.113 121.223 0.082 0.000 2.607 466 L HA 0.230 4.570 4.340 0.000 0.000 0.228 466 L C 1.863 178.730 176.870 -0.004 0.000 1.123 466 L CA -0.002 54.842 54.840 0.007 0.000 0.890 466 L CB 0.073 42.179 42.059 0.077 0.000 1.103 466 L HN 0.567 nan 8.230 nan 0.000 0.468 467 Q N 1.107 120.929 119.800 0.037 0.000 2.181 467 Q HA -0.203 4.138 4.340 0.000 0.000 0.205 467 Q C 0.954 176.950 176.000 -0.007 0.000 0.980 467 Q CA 1.674 57.500 55.803 0.039 0.000 0.862 467 Q CB 0.099 28.872 28.738 0.059 0.000 0.905 467 Q HN 0.420 nan 8.270 nan 0.000 0.429 468 D N -0.992 119.371 120.400 -0.062 0.000 2.440 468 D HA 0.114 4.754 4.640 0.000 0.000 0.216 468 D C 1.019 177.206 176.300 -0.189 0.000 1.150 468 D CA 0.102 54.051 54.000 -0.086 0.000 0.832 468 D CB 0.381 41.147 40.800 -0.057 0.000 0.992 468 D HN 0.544 nan 8.370 nan 0.000 0.502 469 I N -3.647 116.701 120.570 -0.369 0.000 3.860 469 I HA 0.258 4.429 4.170 0.000 0.000 0.319 469 I C -0.091 175.628 176.117 -0.663 0.000 1.279 469 I CA -0.055 60.867 61.300 -0.630 0.000 1.220 469 I CB -0.009 37.367 38.000 -1.040 0.000 1.027 469 I HN -0.330 nan 8.210 nan 0.000 0.428 470 F N 1.962 121.824 119.950 -0.146 0.000 2.450 470 F HA 0.622 5.150 4.527 0.000 0.000 0.332 470 F C 0.411 176.178 175.800 -0.054 0.000 1.093 470 F CA -0.801 57.134 58.000 -0.107 0.000 1.003 470 F CB 1.389 40.320 39.000 -0.115 0.000 1.151 470 F HN -0.104 nan 8.300 nan 0.000 0.474 471 R N 1.808 122.409 120.500 0.168 0.000 2.628 471 R HA 0.775 5.116 4.340 0.000 0.000 0.288 471 R C -2.246 174.092 176.300 0.063 0.000 0.980 471 R CA -0.697 55.455 56.100 0.086 0.000 0.891 471 R CB 2.178 32.501 30.300 0.038 0.000 1.188 471 R HN 0.610 nan 8.270 nan 0.000 0.450 472 V N 5.284 125.211 119.914 0.022 0.000 2.531 472 V HA 0.531 4.651 4.120 0.000 0.000 0.301 472 V C -1.333 174.726 176.094 -0.058 0.000 1.034 472 V CA -0.506 61.779 62.300 -0.024 0.000 0.865 472 V CB 1.779 33.576 31.823 -0.044 0.000 0.995 472 V HN 0.866 nan 8.190 nan 0.000 0.424 473 K N 4.799 125.156 120.400 -0.072 0.000 2.464 473 K HA 0.751 5.071 4.320 0.000 0.000 0.253 473 K C -1.475 175.049 176.600 -0.127 0.000 0.933 473 K CA -0.615 55.618 56.287 -0.089 0.000 0.801 473 K CB 1.899 34.354 32.500 -0.075 0.000 1.271 473 K HN 0.586 nan 8.250 nan 0.000 0.430 474 C N 1.277 120.501 119.300 -0.126 0.000 2.626 474 C HA 0.744 5.204 4.460 0.000 0.000 0.310 474 C C -0.955 173.931 174.990 -0.173 0.000 1.191 474 C CA -0.006 58.910 59.018 -0.171 0.000 1.517 474 C CB 1.327 28.958 27.740 -0.181 0.000 2.102 474 C HN 0.888 nan 8.230 nan 0.000 0.479 475 S N 2.676 118.278 115.700 -0.163 0.000 2.548 475 S HA 0.774 5.244 4.470 0.000 0.000 0.286 475 S C -1.247 173.290 174.600 -0.106 0.000 1.098 475 S CA -0.539 57.602 58.200 -0.099 0.000 0.930 475 S CB 1.893 65.096 63.200 0.005 0.000 1.070 475 S HN 0.741 nan 8.310 nan 0.000 0.480 476 V N 3.530 123.387 119.914 -0.095 0.000 2.407 476 V HA 0.428 4.549 4.120 0.000 0.000 0.291 476 V C -0.245 175.836 176.094 -0.022 0.000 1.018 476 V CA -0.876 61.380 62.300 -0.073 0.000 0.842 476 V CB 1.097 32.866 31.823 -0.090 0.000 0.996 476 V HN 1.002 nan 8.190 nan 0.000 0.426 477 N N 4.137 122.833 118.700 -0.006 0.000 2.721 477 N HA -0.224 4.516 4.740 0.000 0.000 0.249 477 N C 1.175 176.685 175.510 0.001 0.000 1.072 477 N CA 1.430 54.479 53.050 -0.001 0.000 0.710 477 N CB -0.995 37.492 38.487 -0.001 0.000 0.993 477 N HN 1.544 nan 8.380 nan 0.000 0.547 478 G N -1.002 107.804 108.800 0.009 0.000 2.176 478 G HA2 -0.333 3.627 3.960 0.000 0.000 0.253 478 G HA3 -0.333 3.627 3.960 0.000 0.000 0.253 478 G C -0.162 174.746 174.900 0.013 0.000 0.979 478 G CA 0.477 45.585 45.100 0.013 0.000 0.641 478 G HN 0.518 nan 8.290 nan 0.000 0.530 479 Q N -0.041 119.761 119.800 0.004 0.000 2.347 479 Q HA 0.577 4.917 4.340 0.000 0.000 0.262 479 Q C -0.172 175.823 176.000 -0.009 0.000 0.980 479 Q CA -0.964 54.840 55.803 0.000 0.000 0.867 479 Q CB 1.898 30.636 28.738 -0.001 0.000 1.242 479 Q HN 0.278 nan 8.270 nan 0.000 0.453 480 L N 3.377 124.597 121.223 -0.004 0.000 2.455 480 L HA 0.024 4.365 4.340 0.000 0.000 0.272 480 L C 0.521 177.381 176.870 -0.016 0.000 1.174 480 L CA 1.255 56.086 54.840 -0.015 0.000 0.869 480 L CB 0.308 42.362 42.059 -0.008 0.000 1.130 480 L HN 0.667 nan 8.230 nan 0.000 0.474 481 R N 2.289 122.775 120.500 -0.024 0.000 2.350 481 R HA 0.260 4.600 4.340 0.000 0.000 0.199 481 R C -0.323 175.984 176.300 0.012 0.000 0.876 481 R CA -0.061 56.047 56.100 0.012 0.000 1.062 481 R CB 0.534 30.876 30.300 0.070 0.000 1.263 481 R HN 0.642 nan 8.270 nan 0.000 0.641 482 Q N 0.660 120.453 119.800 -0.012 0.000 2.356 482 Q HA 0.290 4.630 4.340 0.000 0.000 0.270 482 Q C -1.657 174.307 176.000 -0.059 0.000 1.058 482 Q CA -0.583 55.197 55.803 -0.039 0.000 0.802 482 Q CB 2.722 31.438 28.738 -0.036 0.000 1.303 482 Q HN -0.157 nan 8.270 nan 0.000 0.444 483 D N 1.157 121.517 120.400 -0.066 0.000 2.351 483 D HA 0.382 5.022 4.640 0.000 0.000 0.235 483 D C -1.434 174.836 176.300 -0.050 0.000 1.331 483 D CA -0.056 53.913 54.000 -0.052 0.000 0.959 483 D CB 1.039 41.820 40.800 -0.032 0.000 1.432 483 D HN 0.696 nan 8.370 nan 0.000 0.544 484 G N 0.584 109.352 108.800 -0.054 0.000 2.682 484 G HA2 0.632 4.592 3.960 0.000 0.000 0.300 484 G HA3 0.632 4.592 3.960 0.000 0.000 0.300 484 G C -0.143 174.796 174.900 0.065 0.000 1.391 484 G CA -0.634 44.459 45.100 -0.011 0.000 0.990 484 G HN 0.364 nan 8.290 nan 0.000 0.501 485 G N -0.412 108.446 108.800 0.097 0.000 2.448 485 G HA2 0.440 4.400 3.960 0.000 0.000 0.285 485 G HA3 0.440 4.400 3.960 0.000 0.000 0.285 485 G C 1.148 176.154 174.900 0.176 0.000 1.176 485 G CA 0.449 45.613 45.100 0.106 0.000 0.852 485 G HN 1.017 nan 8.290 nan 0.000 0.530 486 T N -0.688 113.954 114.554 0.147 0.000 3.051 486 T HA -0.158 4.192 4.350 0.000 0.000 0.269 486 T C 1.863 176.541 174.700 -0.036 0.000 1.127 486 T CA 1.076 63.230 62.100 0.090 0.000 1.107 486 T CB -0.225 68.714 68.868 0.119 0.000 0.898 486 T HN 0.613 nan 8.240 nan 0.000 0.517 487 N N 1.571 120.264 118.700 -0.011 0.000 2.453 487 N HA -0.021 4.719 4.740 0.000 0.000 0.183 487 N C 0.779 176.246 175.510 -0.072 0.000 1.041 487 N CA 0.275 53.301 53.050 -0.039 0.000 0.900 487 N CB -0.508 37.968 38.487 -0.019 0.000 0.961 487 N HN 0.435 nan 8.380 nan 0.000 0.443 491 H N 3.151 122.099 119.070 -0.205 0.000 2.638 491 H HA 0.337 4.893 4.556 0.000 0.000 0.303 491 H C -2.346 172.851 175.328 -0.218 0.000 1.034 491 H CA -1.661 54.272 56.048 -0.192 0.000 1.225 491 H CB 1.032 30.693 29.762 -0.168 0.000 1.394 491 H HN -0.015 nan 8.280 nan 0.000 0.477 492 P HA -0.097 nan 4.420 nan 0.000 0.270 492 P C 0.735 177.894 177.300 -0.236 0.000 1.223 492 P CA -0.467 62.504 63.100 -0.216 0.000 0.785 492 P CB 1.319 32.873 31.700 -0.244 0.000 0.923 493 L N 1.945 123.113 121.223 -0.092 0.000 2.030 493 L HA -0.255 4.086 4.340 0.000 0.000 0.222 493 L C 2.794 179.661 176.870 -0.005 0.000 1.082 493 L CA 2.214 57.046 54.840 -0.013 0.000 0.785 493 L CB -2.175 39.923 42.059 0.066 0.000 0.895 493 L HN 0.623 nan 8.230 nan 0.000 0.439 494 H N -0.899 118.195 119.070 0.039 0.000 2.387 494 H HA -0.127 4.429 4.556 0.000 0.000 0.299 494 H C 1.935 177.293 175.328 0.051 0.000 1.090 494 H CA 1.443 57.517 56.048 0.044 0.000 1.332 494 H CB -0.459 29.328 29.762 0.042 0.000 1.386 494 H HN 0.378 nan 8.280 nan 0.000 0.516 495 K N 0.468 120.653 120.400 -0.358 0.000 2.103 495 K HA 0.032 4.352 4.320 0.000 0.000 0.204 495 K C 2.509 179.108 176.600 -0.001 0.000 1.052 495 K CA 1.007 57.211 56.287 -0.137 0.000 0.945 495 K CB 0.168 32.565 32.500 -0.172 0.000 0.722 495 K HN 0.232 nan 8.250 nan 0.000 0.443 496 I N 1.260 121.830 120.570 -0.001 0.000 2.113 496 I HA -0.316 3.854 4.170 0.000 0.000 0.238 496 I C 2.253 178.412 176.117 0.070 0.000 1.070 496 I CA 1.303 62.656 61.300 0.089 0.000 1.332 496 I CB -0.350 37.690 38.000 0.065 0.000 1.044 496 I HN 0.103 nan 8.210 nan 0.000 0.402 497 L N 0.135 121.381 121.223 0.038 0.000 1.990 497 L HA -0.292 4.048 4.340 0.000 0.000 0.213 497 L C 2.765 179.643 176.870 0.013 0.000 1.072 497 L CA 1.547 56.400 54.840 0.021 0.000 0.755 497 L CB -0.888 41.194 42.059 0.038 0.000 0.889 497 L HN 0.431 nan 8.230 nan 0.000 0.432 498 Q N -0.001 119.827 119.800 0.046 0.000 2.014 498 Q HA -0.311 4.029 4.340 0.000 0.000 0.207 498 Q C 2.254 178.277 176.000 0.038 0.000 0.993 498 Q CA 2.433 58.267 55.803 0.051 0.000 0.850 498 Q CB -0.386 28.402 28.738 0.085 0.000 0.916 498 Q HN 0.528 nan 8.270 nan 0.000 0.417 499 H N 0.500 119.538 119.070 -0.053 0.000 2.290 499 H HA -0.077 4.480 4.556 0.000 0.000 0.298 499 H C 2.180 177.384 175.328 -0.207 0.000 1.087 499 H CA 2.307 58.298 56.048 -0.096 0.000 1.291 499 H CB -0.489 29.238 29.762 -0.058 0.000 1.369 499 H HN 0.295 nan 8.280 nan 0.000 0.492 500 I N 0.051 120.420 120.570 -0.334 0.000 2.194 500 I HA -0.326 3.844 4.170 0.000 0.000 0.246 500 I C 2.561 178.471 176.117 -0.345 0.000 1.093 500 I CA 1.641 62.626 61.300 -0.524 0.000 1.355 500 I CB -0.631 37.134 38.000 -0.391 0.000 1.046 500 I HN 0.420 nan 8.210 nan 0.000 0.413 501 S N 0.089 115.670 115.700 -0.199 0.000 2.465 501 S HA -0.125 4.345 4.470 0.000 0.000 0.241 501 S C 1.233 175.752 174.600 -0.134 0.000 1.000 501 S CA 0.959 59.082 58.200 -0.128 0.000 0.964 501 S CB -1.308 61.855 63.200 -0.062 0.000 0.763 501 S HN 0.625 nan 8.310 nan 0.000 0.512 505 S N 5.768 121.426 115.700 -0.069 0.000 2.568 505 S HA 0.445 4.916 4.470 0.000 0.000 0.282 505 S C -0.059 174.528 174.600 -0.022 0.000 1.338 505 S CA -0.160 58.019 58.200 -0.036 0.000 1.045 505 S CB 0.569 63.767 63.200 -0.003 0.000 0.873 505 S HN 0.315 nan 8.310 nan 0.000 0.516 506 L N 2.497 123.714 121.223 -0.010 0.000 2.331 506 L HA 0.568 4.908 4.340 0.000 0.000 0.275 506 L C 0.316 177.178 176.870 -0.015 0.000 1.022 506 L CA -0.536 54.292 54.840 -0.020 0.000 0.812 506 L CB 1.268 43.305 42.059 -0.036 0.000 1.257 506 L HN 0.745 nan 8.230 nan 0.000 0.435 507 E N 1.651 121.808 120.200 -0.070 0.000 2.392 507 E HA 0.531 4.881 4.350 0.000 0.000 0.269 507 E C -2.818 173.646 176.600 -0.226 0.000 0.924 507 E CA -2.628 53.633 56.400 -0.232 0.000 0.784 507 E CB 1.592 31.236 29.700 -0.093 0.000 1.292 507 E HN 0.184 nan 8.360 nan 0.000 0.447 508 P HA -0.009 nan 4.420 nan 0.000 0.260 508 P C 0.574 177.829 177.300 -0.075 0.000 1.172 508 P CA 1.987 64.985 63.100 -0.171 0.000 0.760 508 P CB 0.407 32.004 31.700 -0.173 0.000 0.773 509 G N 2.485 111.267 108.800 -0.030 0.000 2.284 509 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 509 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 509 G C -0.067 174.855 174.900 0.037 0.000 1.009 509 G CA -0.429 44.685 45.100 0.023 0.000 0.625 509 G HN 0.493 nan 8.290 nan 0.000 0.501 510 D N 1.121 121.523 120.400 0.004 0.000 2.525 510 D HA 0.293 4.933 4.640 0.000 0.000 0.235 510 D C 0.896 177.213 176.300 0.029 0.000 1.137 510 D CA 0.611 54.617 54.000 0.009 0.000 0.868 510 D CB 0.685 41.476 40.800 -0.014 0.000 1.180 510 D HN 0.429 nan 8.370 nan 0.000 0.465 511 I N 2.945 123.540 120.570 0.042 0.000 2.359 511 I HA 0.302 4.472 4.170 0.000 0.000 0.294 511 I C 0.248 176.377 176.117 0.020 0.000 0.987 511 I CA -0.568 60.766 61.300 0.056 0.000 1.225 511 I CB 1.001 39.055 38.000 0.091 0.000 1.366 511 I HN 0.066 nan 8.210 nan 0.000 0.466 512 I N 7.093 127.668 120.570 0.007 0.000 2.439 512 I HA 0.317 4.488 4.170 0.000 0.000 0.285 512 I C -0.507 175.598 176.117 -0.020 0.000 1.021 512 I CA -0.521 60.772 61.300 -0.011 0.000 1.091 512 I CB 1.600 39.594 38.000 -0.010 0.000 1.242 512 I HN 0.306 nan 8.210 nan 0.000 0.439 513 L N 5.839 127.041 121.223 -0.035 0.000 2.281 513 L HA 0.269 4.609 4.340 0.000 0.000 0.285 513 L C 1.139 177.985 176.870 -0.040 0.000 1.074 513 L CA -0.287 54.534 54.840 -0.032 0.000 0.817 513 L CB 1.097 43.142 42.059 -0.024 0.000 1.168 513 L HN 0.669 nan 8.230 nan 0.000 0.434 514 T N -0.857 113.691 114.554 -0.010 0.000 3.312 514 T HA 0.439 4.789 4.350 0.000 0.000 0.251 514 T C 0.705 175.454 174.700 0.083 0.000 1.012 514 T CA 0.040 62.144 62.100 0.007 0.000 0.925 514 T CB -0.161 68.709 68.868 0.003 0.000 1.049 514 T HN 0.962 nan 8.240 nan 0.000 0.583 515 G N 0.138 108.987 108.800 0.083 0.000 2.699 515 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 515 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 515 G C -0.570 174.437 174.900 0.178 0.000 1.301 515 G CA -0.504 44.706 45.100 0.184 0.000 0.816 515 G HN 0.736 nan 8.290 nan 0.000 0.595 516 T N 2.611 117.170 114.554 0.008 0.000 2.848 516 T HA 0.773 5.124 4.350 0.000 0.000 0.285 516 T C -1.887 172.406 174.700 -0.679 0.000 0.995 516 T CA -0.709 61.190 62.100 -0.335 0.000 0.970 516 T CB 1.962 70.751 68.868 -0.131 0.000 0.976 516 T HN 0.631 nan 8.240 nan 0.000 0.441 517 P HA 0.333 nan 4.420 nan 0.000 0.282 517 P C -0.536 176.584 177.300 -0.299 0.000 1.286 517 P CA -0.425 62.206 63.100 -0.783 0.000 0.777 517 P CB 0.314 31.637 31.700 -0.629 0.000 1.184 518 A N -1.488 121.227 122.820 -0.174 0.000 2.366 518 A HA 0.506 4.826 4.320 0.000 0.000 0.249 518 A C 1.085 178.607 177.584 -0.104 0.000 1.084 518 A CA 0.371 52.341 52.037 -0.111 0.000 0.794 518 A CB -1.092 17.855 19.000 -0.087 0.000 1.034 518 A HN 0.885 nan 8.150 nan 0.000 0.491 519 G N -0.554 108.191 108.800 -0.091 0.000 2.151 519 G HA2 -0.043 3.917 3.960 0.000 0.000 0.156 519 G HA3 -0.043 3.917 3.960 0.000 0.000 0.156 519 G C -0.093 174.735 174.900 -0.120 0.000 1.017 519 G CA -0.178 44.877 45.100 -0.075 0.000 0.686 519 G HN 1.297 nan 8.290 nan 0.000 0.503 520 V N 1.095 120.877 119.914 -0.220 0.000 2.425 520 V HA 0.526 4.646 4.120 0.000 0.000 0.276 520 V C 1.327 177.038 176.094 -0.639 0.000 1.017 520 V CA 1.024 63.052 62.300 -0.452 0.000 1.062 520 V CB 0.734 32.350 31.823 -0.344 0.000 0.997 520 V HN 0.759 nan 8.190 nan 0.000 0.476 521 G N 4.188 112.420 108.800 -0.947 0.000 2.735 521 G HA2 0.649 4.610 3.960 0.000 0.000 0.301 521 G HA3 0.649 4.610 3.960 0.000 0.000 0.301 521 G C -0.739 173.848 174.900 -0.522 0.000 1.279 521 G CA -0.707 44.072 45.100 -0.536 0.000 1.019 521 G HN 0.628 nan 8.290 nan 0.000 0.497 522 E N -0.941 119.166 120.200 -0.155 0.000 2.318 522 E HA 0.505 4.856 4.350 0.000 0.000 0.265 522 E C -0.670 176.001 176.600 0.119 0.000 1.069 522 E CA -0.315 56.115 56.400 0.050 0.000 0.893 522 E CB 1.889 31.643 29.700 0.090 0.000 1.076 522 E HN 0.121 nan 8.360 nan 0.000 0.414 523 L N 1.863 123.147 121.223 0.100 0.000 2.365 523 L HA 0.476 4.816 4.340 0.000 0.000 0.273 523 L C -0.502 176.390 176.870 0.036 0.000 1.000 523 L CA -0.684 54.195 54.840 0.064 0.000 0.819 523 L CB 1.588 43.665 42.059 0.029 0.000 1.284 523 L HN 0.396 nan 8.230 nan 0.000 0.418 524 K N 3.345 123.764 120.400 0.031 0.000 2.395 524 K HA 0.525 4.845 4.320 0.000 0.000 0.247 524 K C -2.595 174.022 176.600 0.027 0.000 0.973 524 K CA -1.798 54.506 56.287 0.029 0.000 0.828 524 K CB 1.921 34.440 32.500 0.030 0.000 1.272 524 K HN 0.268 nan 8.250 nan 0.000 0.439 525 P HA -0.096 nan 4.420 nan 0.000 0.264 525 P C 0.467 177.785 177.300 0.031 0.000 1.183 525 P CA 1.003 64.127 63.100 0.039 0.000 0.763 525 P CB 0.651 32.381 31.700 0.050 0.000 0.807 526 G N 2.371 111.188 108.800 0.027 0.000 2.258 526 G HA2 -0.177 3.784 3.960 0.000 0.000 0.233 526 G HA3 -0.177 3.784 3.960 0.000 0.000 0.233 526 G C -0.088 174.821 174.900 0.015 0.000 1.006 526 G CA -0.225 44.887 45.100 0.021 0.000 0.620 526 G HN 0.531 nan 8.290 nan 0.000 0.511 527 D N 1.380 121.789 120.400 0.015 0.000 2.455 527 D HA 0.369 5.010 4.640 0.000 0.000 0.241 527 D C 0.861 177.168 176.300 0.013 0.000 1.138 527 D CA 0.318 54.324 54.000 0.011 0.000 0.877 527 D CB 0.509 41.315 40.800 0.010 0.000 1.187 527 D HN 0.362 nan 8.370 nan 0.000 0.451 528 R N 1.304 121.811 120.500 0.011 0.000 2.255 528 R HA 0.387 4.727 4.340 0.000 0.000 0.326 528 R C -0.709 175.610 176.300 0.031 0.000 0.986 528 R CA -0.746 55.365 56.100 0.019 0.000 0.847 528 R CB 1.293 31.595 30.300 0.004 0.000 1.111 528 R HN 0.162 nan 8.270 nan 0.000 0.452 529 V N 3.210 123.162 119.914 0.065 0.000 2.427 529 V HA 0.192 4.312 4.120 0.000 0.000 0.286 529 V C -0.404 175.783 176.094 0.155 0.000 1.034 529 V CA -0.769 61.572 62.300 0.068 0.000 0.893 529 V CB 1.168 33.027 31.823 0.060 0.000 0.982 529 V HN 0.681 nan 8.190 nan 0.000 0.452 530 H N 4.027 123.094 119.070 -0.005 0.000 2.727 530 H HA 0.665 5.221 4.556 0.000 0.000 0.330 530 H C -0.750 174.579 175.328 0.001 0.000 0.986 530 H CA -0.795 55.257 56.048 0.007 0.000 1.251 530 H CB 1.191 30.945 29.762 -0.014 0.000 1.493 530 H HN 0.870 nan 8.280 nan 0.000 0.515 531 C N 3.710 122.872 119.300 -0.231 0.000 2.561 531 C HA 0.775 5.235 4.460 0.000 0.000 0.319 531 C C -0.307 174.513 174.990 -0.284 0.000 1.198 531 C CA -0.974 57.892 59.018 -0.253 0.000 1.665 531 C CB 1.232 28.936 27.740 -0.059 0.000 2.258 531 C HN 0.866 nan 8.230 nan 0.000 0.493 532 E N 0.572 120.636 120.200 -0.227 0.000 2.369 532 E HA 0.701 5.051 4.350 0.000 0.000 0.270 532 E C -1.596 174.970 176.600 -0.056 0.000 0.909 532 E CA -0.716 55.606 56.400 -0.130 0.000 0.775 532 E CB 2.313 31.931 29.700 -0.137 0.000 1.270 532 E HN 0.618 nan 8.360 nan 0.000 0.445 533 L N 3.007 124.224 121.223 -0.010 0.000 2.439 533 L HA 0.459 4.800 4.340 0.000 0.000 0.270 533 L C -1.973 174.938 176.870 0.069 0.000 0.972 533 L CA -0.678 54.174 54.840 0.021 0.000 0.836 533 L CB 1.025 43.086 42.059 0.002 0.000 1.255 533 L HN 0.487 nan 8.230 nan 0.000 0.404 534 L N 3.995 125.275 121.223 0.096 0.000 2.333 534 L HA 0.530 4.870 4.340 0.000 0.000 0.269 534 L C -0.232 176.718 176.870 0.133 0.000 1.010 534 L CA -0.182 54.715 54.840 0.094 0.000 0.818 534 L CB 1.744 43.829 42.059 0.042 0.000 1.306 534 L HN 0.550 nan 8.230 nan 0.000 0.430 535 Q N 2.436 122.266 119.800 0.050 0.000 2.339 535 Q HA 0.341 4.681 4.340 0.000 0.000 0.268 535 Q C -0.791 175.117 176.000 -0.154 0.000 1.027 535 Q CA -0.405 55.322 55.803 -0.127 0.000 0.759 535 Q CB 0.662 29.365 28.738 -0.059 0.000 1.244 535 Q HN 0.643 nan 8.270 nan 0.000 0.464 536 N N 3.495 122.058 118.700 -0.229 0.000 2.758 536 N HA -0.221 4.519 4.740 0.000 0.000 0.248 536 N C -0.974 174.497 175.510 -0.066 0.000 1.076 536 N CA 1.356 54.311 53.050 -0.158 0.000 0.696 536 N CB -1.386 37.012 38.487 -0.148 0.000 0.979 536 N HN 0.940 nan 8.380 nan 0.000 0.550 537 N N -1.583 117.088 118.700 -0.049 0.000 2.714 537 N HA -0.210 4.530 4.740 0.000 0.000 0.250 537 N C -1.384 174.128 175.510 0.003 0.000 1.117 537 N CA 1.571 54.613 53.050 -0.014 0.000 0.719 537 N CB -0.696 37.784 38.487 -0.011 0.000 1.081 537 N HN 0.560 nan 8.380 nan 0.000 0.557 538 D N -0.065 120.340 120.400 0.008 0.000 2.425 538 D HA 0.172 4.813 4.640 0.000 0.000 0.240 538 D C -0.236 176.089 176.300 0.041 0.000 1.080 538 D CA -0.611 53.404 54.000 0.025 0.000 0.836 538 D CB 0.538 41.355 40.800 0.029 0.000 1.125 538 D HN 0.143 nan 8.370 nan 0.000 0.525 539 N N 3.011 121.736 118.700 0.042 0.000 2.365 539 N HA -0.048 4.692 4.740 0.000 0.000 0.265 539 N C 0.538 176.085 175.510 0.062 0.000 1.288 539 N CA 0.491 53.571 53.050 0.051 0.000 0.869 539 N CB 0.563 39.080 38.487 0.049 0.000 1.071 539 N HN 0.588 nan 8.380 nan 0.000 0.480 540 I N 0.688 121.304 120.570 0.076 0.000 4.154 540 I HA 0.297 4.467 4.170 0.000 0.000 0.334 540 I C -0.634 175.523 176.117 0.067 0.000 1.371 540 I CA -0.314 61.038 61.300 0.087 0.000 1.110 540 I CB 0.573 38.657 38.000 0.139 0.000 1.085 540 I HN 0.021 nan 8.210 nan 0.000 0.398 541 V N 2.097 122.045 119.914 0.056 0.000 2.697 541 V HA 0.451 4.572 4.120 0.000 0.000 0.300 541 V C -1.441 174.682 176.094 0.049 0.000 1.115 541 V CA -0.509 61.819 62.300 0.046 0.000 0.912 541 V CB 2.228 34.070 31.823 0.031 0.000 1.024 541 V HN 0.261 nan 8.190 nan 0.000 0.431 545 F N 0.647 120.600 119.950 0.004 0.000 2.613 545 F HA 0.413 4.940 4.527 0.000 0.000 0.310 545 F C 0.049 175.825 175.800 -0.040 0.000 1.085 545 F CA -0.568 57.416 58.000 -0.026 0.000 0.945 545 F CB 1.975 40.953 39.000 -0.037 0.000 1.298 545 F HN 0.209 nan 8.300 nan 0.000 0.455 546 E N 0.537 120.804 120.200 0.110 0.000 2.221 546 E HA 0.594 4.944 4.350 0.000 0.000 0.268 546 E C -1.463 175.152 176.600 0.024 0.000 0.933 546 E CA -0.837 55.587 56.400 0.040 0.000 0.809 546 E CB 1.993 31.691 29.700 -0.004 0.000 1.190 546 E HN 0.446 nan 8.360 nan 0.000 0.406 547 C N 1.918 121.225 119.300 0.012 0.000 2.329 547 C HA 0.435 4.896 4.460 0.000 0.000 0.329 547 C C 0.022 175.021 174.990 0.015 0.000 1.275 547 C CA -0.502 58.516 59.018 0.001 0.000 1.726 547 C CB -0.042 27.704 27.740 0.009 0.000 2.291 547 C HN 0.712 nan 8.230 nan 0.000 0.514 548 E N 1.402 121.620 120.200 0.029 0.000 2.392 548 E HA 0.311 4.661 4.350 0.000 0.000 0.269 548 E C -0.975 175.751 176.600 0.210 0.000 0.924 548 E CA -0.825 55.640 56.400 0.108 0.000 0.784 548 E CB 1.356 31.127 29.700 0.117 0.000 1.292 548 E HN 0.602 nan 8.360 nan 0.000 0.447 549 N N 1.600 120.420 118.700 0.200 0.000 2.525 549 N HA 0.113 4.853 4.740 0.000 0.000 0.271 549 N C -0.423 175.228 175.510 0.235 0.000 1.194 549 N CA 0.001 53.156 53.050 0.176 0.000 0.964 549 N CB 0.892 39.444 38.487 0.107 0.000 1.126 549 N HN 0.338 nan 8.380 nan 0.000 0.452 550 R N 2.390 122.975 120.500 0.143 0.000 2.254 550 R HA 0.302 4.642 4.340 0.000 0.000 0.318 550 R C -2.068 174.190 176.300 -0.070 0.000 1.031 550 R CA -1.123 54.962 56.100 -0.024 0.000 0.905 550 R CB 0.676 30.966 30.300 -0.017 0.000 1.050 550 R HN 0.403 nan 8.270 nan 0.000 0.456 551 P HA 0.350 nan 4.420 nan 0.000 0.297 551 P C -0.217 177.047 177.300 -0.060 0.000 1.303 551 P CA 0.130 63.174 63.100 -0.094 0.000 0.753 551 P CB 0.522 32.146 31.700 -0.127 0.000 1.281 552 G N -0.723 108.062 108.800 -0.026 0.000 2.655 552 G HA2 -0.082 3.878 3.960 0.000 0.000 0.680 552 G HA3 -0.082 3.878 3.960 0.000 0.000 0.680 552 G C -2.230 172.693 174.900 0.039 0.000 1.302 552 G CA -0.195 44.910 45.100 0.009 0.000 0.872 552 G HN 0.382 nan 8.290 nan 0.000 0.540 553 P HA 0.128 nan 4.420 nan 0.000 0.224 553 P C 0.779 178.117 177.300 0.064 0.000 1.157 553 P CA 0.611 63.740 63.100 0.049 0.000 0.799 553 P CB 0.072 31.798 31.700 0.044 0.000 0.809 554 Y N 1.862 122.181 120.300 0.031 0.000 2.811 554 Y HA 0.020 4.570 4.550 0.000 0.000 0.334 554 Y C 0.463 176.396 175.900 0.055 0.000 1.247 554 Y CA 0.344 58.482 58.100 0.063 0.000 1.526 554 Y CB 0.196 38.726 38.460 0.116 0.000 1.284 554 Y HN -0.071 nan 8.280 nan 0.000 0.586 555 E N 6.889 126.599 120.200 -0.817 0.000 2.378 555 E HA 0.136 4.487 4.350 0.000 0.000 0.282 555 E C -1.939 174.254 176.600 -0.679 0.000 0.910 555 E CA -0.767 55.344 56.400 -0.482 0.000 0.816 555 E CB 0.409 29.970 29.700 -0.233 0.000 1.359 555 E HN 0.548 nan 8.360 nan 0.000 0.397 556 F N 5.521 125.162 119.950 -0.516 0.000 2.506 556 F HA 0.251 4.778 4.527 0.000 0.000 0.369 556 F C -0.238 175.486 175.800 -0.127 0.000 1.114 556 F CA 0.068 57.951 58.000 -0.195 0.000 1.121 556 F CB 0.188 39.268 39.000 0.132 0.000 1.104 556 F HN 0.425 nan 8.300 nan 0.000 0.564 557 R N 4.745 124.857 120.500 -0.647 0.000 2.680 557 R HA 0.650 4.990 4.340 0.000 0.000 0.278 557 R C -1.273 174.699 176.300 -0.547 0.000 1.582 557 R CA -0.716 55.067 56.100 -0.529 0.000 1.177 557 R CB 0.865 31.000 30.300 -0.275 0.000 1.232 557 R HN 0.690 nan 8.270 nan 0.000 0.528 558 E N 0.000 119.775 120.200 -0.708 0.000 2.725 558 E HA 0.000 4.350 4.350 0.000 0.000 0.291 558 E CA 0.000 56.136 56.400 -0.440 0.000 0.976 558 E CB 0.000 29.512 29.700 -0.314 0.000 0.812 558 E HN 0.000 nan 8.360 nan 0.000 0.440