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 3hfa_1_X DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RSGA 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.729 174.700 0.049 0.000 1.109 301 T CA 0.000 62.121 62.100 0.035 0.000 1.349 301 T CB 0.000 68.888 68.868 0.033 0.000 0.612 302 T N 2.998 117.581 114.554 0.049 0.000 2.916 302 T HA 0.730 5.080 4.350 -0.000 0.000 0.298 302 T C -0.753 173.982 174.700 0.058 0.000 1.031 302 T CA -0.578 61.560 62.100 0.063 0.000 0.993 302 T CB 0.987 69.901 68.868 0.077 0.000 1.045 302 T HN 0.489 nan 8.240 nan 0.000 0.454 303 I N 3.057 123.667 120.570 0.066 0.000 2.466 303 I HA 0.607 4.777 4.170 -0.000 0.000 0.289 303 I C -0.281 175.886 176.117 0.083 0.000 1.026 303 I CA -1.248 60.093 61.300 0.068 0.000 1.078 303 I CB 1.973 40.013 38.000 0.066 0.000 1.249 303 I HN 0.434 nan 8.210 nan 0.000 0.429 304 V N 2.812 122.778 119.914 0.086 0.000 2.864 304 V HA 1.034 5.154 4.120 -0.000 0.000 0.314 304 V C -0.459 175.703 176.094 0.112 0.000 1.073 304 V CA -0.468 61.892 62.300 0.100 0.000 0.956 304 V CB 1.755 33.632 31.823 0.090 0.000 1.023 304 V HN 0.842 nan 8.190 nan 0.000 0.435 305 A N 4.139 127.038 122.820 0.132 0.000 2.520 305 A HA 0.966 5.286 4.320 -0.000 0.000 0.298 305 A C -1.168 176.518 177.584 0.171 0.000 1.051 305 A CA -0.552 51.573 52.037 0.146 0.000 0.690 305 A CB 1.708 20.792 19.000 0.140 0.000 1.281 305 A HN 2.239 nan 8.150 nan 0.000 0.402 306 L N -1.307 120.036 121.223 0.199 0.000 2.466 306 L HA 0.733 5.073 4.340 -0.000 0.000 0.258 306 L C -0.781 176.259 176.870 0.284 0.000 0.973 306 L CA -0.856 54.130 54.840 0.244 0.000 0.826 306 L CB 1.470 43.712 42.059 0.305 0.000 1.372 306 L HN 0.512 nan 8.230 nan 0.000 0.409 307 K N 1.693 122.260 120.400 0.278 0.000 2.205 307 K HA 0.574 4.894 4.320 -0.000 0.000 0.279 307 K C -1.297 175.509 176.600 0.343 0.000 1.027 307 K CA -0.410 56.008 56.287 0.218 0.000 0.932 307 K CB 1.018 33.596 32.500 0.130 0.000 1.032 307 K HN 0.731 nan 8.250 nan 0.000 0.466 308 Y N -0.180 120.221 120.300 0.169 0.000 2.633 308 Y HA 0.546 5.095 4.550 -0.000 0.000 0.339 308 Y C -2.841 173.111 175.900 0.087 0.000 1.045 308 Y CA -3.743 54.421 58.100 0.107 0.000 1.098 308 Y CB 0.269 38.774 38.460 0.076 0.000 1.296 308 Y HN 0.378 nan 8.280 nan 0.000 0.494 309 P HA 0.200 nan 4.420 nan 0.000 0.264 309 P C 0.608 177.915 177.300 0.012 0.000 1.236 309 P CA 1.971 65.111 63.100 0.067 0.000 0.811 309 P CB 0.439 32.209 31.700 0.117 0.000 0.840 310 G N 2.179 110.923 108.800 -0.093 0.000 2.195 310 G HA2 0.014 3.974 3.960 -0.000 0.000 0.224 310 G HA3 0.014 3.974 3.960 -0.000 0.000 0.224 310 G C 0.326 175.153 174.900 -0.122 0.000 0.990 310 G CA -0.270 44.818 45.100 -0.020 0.000 0.639 310 G HN 0.924 nan 8.290 nan 0.000 0.514 311 G N -2.097 106.318 108.800 -0.641 0.000 2.494 311 G HA2 0.687 4.646 3.960 -0.000 0.000 0.308 311 G HA3 0.687 4.646 3.960 -0.000 0.000 0.308 311 G C -1.523 172.994 174.900 -0.640 0.000 1.263 311 G CA 0.434 45.204 45.100 -0.550 0.000 0.840 311 G HN 1.565 nan 8.290 nan 0.000 0.479 312 V N -1.143 118.684 119.914 -0.145 0.000 3.049 312 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 312 V C -1.286 175.005 176.094 0.329 0.000 1.148 312 V CA -0.598 61.772 62.300 0.117 0.000 0.990 312 V CB 1.916 33.801 31.823 0.104 0.000 1.039 312 V HN 1.474 nan 8.190 nan 0.000 0.430 313 V N 6.983 127.090 119.914 0.322 0.000 2.735 313 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 313 V C -0.751 175.448 176.094 0.176 0.000 1.061 313 V CA -0.519 61.926 62.300 0.242 0.000 0.913 313 V CB 1.885 33.832 31.823 0.208 0.000 1.005 313 V HN 1.054 nan 8.190 nan 0.000 0.428 314 M N 6.141 125.823 119.600 0.137 0.000 2.393 314 M HA 0.887 5.367 4.480 -0.000 0.000 0.299 314 M C -1.125 175.225 176.300 0.084 0.000 1.103 314 M CA -0.359 55.010 55.300 0.114 0.000 0.910 314 M CB 1.889 34.558 32.600 0.116 0.000 1.659 314 M HN 0.941 nan 8.290 nan 0.000 0.445 315 A N 2.892 125.758 122.820 0.077 0.000 2.515 315 A HA 0.962 5.282 4.320 -0.000 0.000 0.298 315 A C -0.887 176.728 177.584 0.051 0.000 1.059 315 A CA -0.450 51.622 52.037 0.059 0.000 0.698 315 A CB 1.887 20.926 19.000 0.065 0.000 1.289 315 A HN 0.977 nan 8.150 nan 0.000 0.404 316 G N 0.801 109.621 108.800 0.034 0.000 2.612 316 G HA2 0.585 4.544 3.960 -0.000 0.000 0.298 316 G HA3 0.585 4.544 3.960 -0.000 0.000 0.298 316 G C -0.918 173.997 174.900 0.025 0.000 1.336 316 G CA -0.267 44.848 45.100 0.025 0.000 0.953 316 G HN 0.882 nan 8.290 nan 0.000 0.482 317 D N -0.443 119.972 120.400 0.025 0.000 2.398 317 D HA 0.245 4.885 4.640 -0.000 0.000 0.264 317 D C 0.153 176.455 176.300 0.004 0.000 1.263 317 D CA -0.507 53.504 54.000 0.019 0.000 1.037 317 D CB 1.224 42.033 40.800 0.014 0.000 1.101 317 D HN 0.249 nan 8.370 nan 0.000 0.551 318 R N -1.053 119.445 120.500 -0.004 0.000 2.549 318 R HA 0.163 4.503 4.340 -0.000 0.000 0.344 318 R C 0.509 176.801 176.300 -0.013 0.000 0.979 318 R CA -0.435 55.659 56.100 -0.010 0.000 1.140 318 R CB 0.098 30.389 30.300 -0.014 0.000 1.377 318 R HN 0.474 nan 8.270 nan 0.000 0.541 319 R N 1.741 122.233 120.500 -0.013 0.000 2.457 319 R HA 0.310 4.650 4.340 -0.000 0.000 0.284 319 R C -0.517 175.780 176.300 -0.006 0.000 1.024 319 R CA 0.024 56.115 56.100 -0.015 0.000 1.025 319 R CB 0.919 31.206 30.300 -0.020 0.000 1.063 319 R HN 0.062 nan 8.270 nan 0.000 0.493 320 S N 1.210 116.906 115.700 -0.006 0.000 2.548 320 S HA 0.567 5.037 4.470 -0.000 0.000 0.286 320 S C -0.850 173.747 174.600 -0.005 0.000 1.098 320 S CA -0.757 57.443 58.200 -0.002 0.000 0.930 320 S CB 1.996 65.197 63.200 0.001 0.000 1.070 320 S HN 0.711 nan 8.310 nan 0.000 0.480 321 T N -0.833 113.720 114.554 -0.002 0.000 2.893 321 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 321 T C -0.970 173.728 174.700 -0.002 0.000 1.028 321 T CA -0.696 61.402 62.100 -0.004 0.000 0.995 321 T CB 1.745 70.611 68.868 -0.003 0.000 1.051 321 T HN 0.748 nan 8.240 nan 0.000 0.470 322 Q N 1.433 121.230 119.800 -0.004 0.000 2.508 322 Q HA 0.488 4.827 4.340 -0.000 0.000 0.247 322 Q C 0.941 176.939 176.000 -0.003 0.000 1.047 322 Q CA 0.267 56.068 55.803 -0.003 0.000 0.783 322 Q CB -0.044 28.691 28.738 -0.004 0.000 1.172 322 Q HN 1.293 nan 8.270 nan 0.000 0.515 323 G N 3.757 112.556 108.800 -0.001 0.000 2.565 323 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.295 323 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.295 323 G C 0.604 175.503 174.900 -0.001 0.000 1.165 323 G CA 0.402 45.502 45.100 -0.000 0.000 0.977 323 G HN 0.632 nan 8.290 nan 0.000 0.546 324 N N 0.802 119.500 118.700 -0.003 0.000 2.416 324 N HA 0.136 4.875 4.740 -0.000 0.000 0.177 324 N C 1.301 176.805 175.510 -0.009 0.000 1.036 324 N CA 0.571 53.617 53.050 -0.006 0.000 0.901 324 N CB -0.114 38.370 38.487 -0.006 0.000 0.976 324 N HN 0.567 nan 8.380 nan 0.000 0.444 325 M N 1.051 120.646 119.600 -0.008 0.000 2.219 325 M HA 0.165 4.645 4.480 -0.000 0.000 0.353 325 M C 0.074 176.367 176.300 -0.011 0.000 1.304 325 M CA 0.077 55.371 55.300 -0.010 0.000 1.115 325 M CB 1.097 33.692 32.600 -0.008 0.000 1.664 325 M HN -0.153 nan 8.290 nan 0.000 0.459 326 I N 2.670 123.232 120.570 -0.014 0.000 2.436 326 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 326 I C 1.074 177.183 176.117 -0.013 0.000 1.083 326 I CA 0.160 61.451 61.300 -0.016 0.000 1.372 326 I CB 0.797 38.785 38.000 -0.021 0.000 1.408 326 I HN 0.835 nan 8.210 nan 0.000 0.516 327 S N 3.515 119.209 115.700 -0.010 0.000 2.523 327 S HA 0.376 4.846 4.470 -0.000 0.000 0.217 327 S C 0.538 175.134 174.600 -0.007 0.000 0.996 327 S CA -0.086 58.109 58.200 -0.008 0.000 0.921 327 S CB 0.652 63.848 63.200 -0.005 0.000 0.829 327 S HN 0.734 nan 8.310 nan 0.000 0.495 328 G N 0.373 109.167 108.800 -0.009 0.000 2.755 328 G HA2 0.553 4.513 3.960 -0.000 0.000 0.297 328 G HA3 0.553 4.513 3.960 -0.000 0.000 0.297 328 G C -0.424 174.467 174.900 -0.015 0.000 1.441 328 G CA -0.968 44.127 45.100 -0.008 0.000 0.964 328 G HN 0.107 nan 8.290 nan 0.000 0.540 329 R N -0.141 120.348 120.500 -0.017 0.000 2.509 329 R HA 0.197 4.537 4.340 -0.000 0.000 0.297 329 R C -0.002 176.283 176.300 -0.026 0.000 0.951 329 R CA 0.514 56.597 56.100 -0.028 0.000 1.103 329 R CB 0.974 31.252 30.300 -0.037 0.000 1.283 329 R HN 0.562 nan 8.270 nan 0.000 0.534 330 D N -0.734 119.659 120.400 -0.012 0.000 2.620 330 D HA 0.062 4.702 4.640 -0.000 0.000 0.260 330 D C -0.095 176.209 176.300 0.006 0.000 1.367 330 D CA -0.345 53.653 54.000 -0.003 0.000 0.805 330 D CB 0.267 41.068 40.800 0.003 0.000 1.096 330 D HN -0.249 nan 8.370 nan 0.000 0.488 331 V N 1.156 121.072 119.914 0.004 0.000 2.617 331 V HA 0.068 4.188 4.120 -0.000 0.000 0.304 331 V C 0.800 176.889 176.094 -0.008 0.000 1.040 331 V CA 0.099 62.404 62.300 0.009 0.000 1.149 331 V CB 0.295 32.124 31.823 0.009 0.000 0.914 331 V HN 0.173 nan 8.190 nan 0.000 0.487 332 R N 4.157 124.649 120.500 -0.014 0.000 2.255 332 R HA 0.419 4.759 4.340 -0.000 0.000 0.326 332 R C 0.235 176.389 176.300 -0.245 0.000 0.986 332 R CA -0.506 55.530 56.100 -0.106 0.000 0.847 332 R CB 1.348 31.596 30.300 -0.087 0.000 1.111 332 R HN 0.653 nan 8.270 nan 0.000 0.452 333 K N 1.004 121.243 120.400 -0.268 0.000 2.402 333 K HA 0.175 4.495 4.320 -0.000 0.000 0.204 333 K C -0.227 176.169 176.600 -0.341 0.000 1.056 333 K CA 0.090 56.233 56.287 -0.241 0.000 1.069 333 K CB 1.335 33.792 32.500 -0.070 0.000 0.888 333 K HN 0.185 nan 8.250 nan 0.000 0.546 334 V N 2.301 121.951 119.914 -0.439 0.000 2.378 334 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 334 V C -1.208 174.661 176.094 -0.375 0.000 1.016 334 V CA -0.814 61.319 62.300 -0.277 0.000 0.840 334 V CB 0.426 32.190 31.823 -0.098 0.000 0.994 334 V HN 0.053 nan 8.190 nan 0.000 0.431 335 Y N 3.873 124.220 120.300 0.078 0.000 2.393 335 Y HA 0.578 5.128 4.550 -0.000 0.000 0.341 335 Y C 0.357 176.307 175.900 0.083 0.000 0.988 335 Y CA -1.191 56.954 58.100 0.075 0.000 1.078 335 Y CB 1.662 40.169 38.460 0.079 0.000 1.203 335 Y HN 0.462 nan 8.280 nan 0.000 0.453 336 I N 3.126 123.834 120.570 0.230 0.000 2.452 336 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 336 I C 0.829 177.035 176.117 0.149 0.000 1.079 336 I CA 0.339 61.732 61.300 0.154 0.000 1.387 336 I CB 0.878 38.935 38.000 0.096 0.000 1.404 336 I HN 0.839 nan 8.210 nan 0.000 0.522 337 T N 0.181 114.820 114.554 0.143 0.000 3.015 337 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 337 T C 0.137 174.845 174.700 0.013 0.000 1.057 337 T CA -0.071 62.089 62.100 0.100 0.000 1.066 337 T CB 0.065 69.048 68.868 0.191 0.000 0.959 337 T HN 0.720 nan 8.240 nan 0.000 0.488 338 D N -0.322 120.102 120.400 0.040 0.000 2.838 338 D HA 0.194 4.833 4.640 -0.000 0.000 0.334 338 D C -0.358 175.954 176.300 0.020 0.000 1.315 338 D CA -0.582 53.431 54.000 0.023 0.000 0.917 338 D CB 0.138 40.947 40.800 0.014 0.000 1.435 338 D HN -0.248 nan 8.370 nan 0.000 0.517 339 D N -1.335 119.062 120.400 -0.004 0.000 2.265 339 D HA -0.100 4.539 4.640 -0.000 0.000 0.208 339 D C 0.232 176.301 176.300 -0.385 0.000 0.977 339 D CA 1.418 55.308 54.000 -0.183 0.000 0.871 339 D CB -0.013 40.674 40.800 -0.188 0.000 0.925 339 D HN 0.358 nan 8.370 nan 0.000 0.485 340 Y N -1.033 119.318 120.300 0.085 0.000 2.738 340 Y HA 0.176 4.726 4.550 -0.000 0.000 0.249 340 Y C 0.284 176.287 175.900 0.171 0.000 1.157 340 Y CA -0.408 57.766 58.100 0.123 0.000 1.189 340 Y CB 0.737 39.283 38.460 0.143 0.000 1.262 340 Y HN -0.204 nan 8.280 nan 0.000 0.554 341 T N -1.706 112.998 114.554 0.249 0.000 2.900 341 T HA 0.923 5.273 4.350 -0.000 0.000 0.303 341 T C -0.791 174.035 174.700 0.210 0.000 1.142 341 T CA -0.792 61.471 62.100 0.272 0.000 1.007 341 T CB 2.242 71.290 68.868 0.300 0.000 1.156 341 T HN 0.085 nan 8.240 nan 0.000 0.490 342 A N 1.236 124.190 122.820 0.224 0.000 2.475 342 A HA 0.843 5.162 4.320 -0.000 0.000 0.301 342 A C -0.427 177.280 177.584 0.205 0.000 1.059 342 A CA -0.906 51.249 52.037 0.197 0.000 0.710 342 A CB 1.848 20.942 19.000 0.156 0.000 1.288 342 A HN 0.926 nan 8.150 nan 0.000 0.408 343 T N 0.910 115.586 114.554 0.203 0.000 2.841 343 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 343 T C 0.045 174.833 174.700 0.147 0.000 0.991 343 T CA -0.093 62.107 62.100 0.166 0.000 0.966 343 T CB 1.690 70.652 68.868 0.156 0.000 0.962 343 T HN 1.184 nan 8.240 nan 0.000 0.438 344 G N 2.371 111.237 108.800 0.110 0.000 2.470 344 G HA2 0.732 4.691 3.960 -0.000 0.000 0.320 344 G HA3 0.732 4.691 3.960 -0.000 0.000 0.320 344 G C -0.906 174.051 174.900 0.095 0.000 1.245 344 G CA -0.629 44.519 45.100 0.080 0.000 0.935 344 G HN 0.737 nan 8.290 nan 0.000 0.476 345 I N 1.447 122.077 120.570 0.099 0.000 2.498 345 I HA 0.580 4.749 4.170 -0.000 0.000 0.290 345 I C 0.241 176.413 176.117 0.091 0.000 1.032 345 I CA -0.937 60.435 61.300 0.119 0.000 1.073 345 I CB 2.288 40.394 38.000 0.176 0.000 1.251 345 I HN 0.561 nan 8.210 nan 0.000 0.426 346 A N 4.302 127.175 122.820 0.088 0.000 2.325 346 A HA 0.997 5.317 4.320 -0.000 0.000 0.333 346 A C 0.233 177.853 177.584 0.060 0.000 1.155 346 A CA 0.144 52.220 52.037 0.066 0.000 0.814 346 A CB 1.285 20.323 19.000 0.064 0.000 1.206 346 A HN 1.151 nan 8.150 nan 0.000 0.482 347 G N -0.275 108.549 108.800 0.039 0.000 2.342 347 G HA2 0.197 4.157 3.960 -0.000 0.000 0.220 347 G HA3 0.197 4.157 3.960 -0.000 0.000 0.220 347 G C -0.158 174.743 174.900 0.001 0.000 1.243 347 G CA -0.306 44.808 45.100 0.023 0.000 1.083 347 G HN 1.293 nan 8.290 nan 0.000 0.500 348 T N 1.809 116.351 114.554 -0.021 0.000 2.800 348 T HA 0.381 4.730 4.350 -0.000 0.000 0.283 348 T C 1.881 176.548 174.700 -0.054 0.000 0.999 348 T CA 1.270 63.345 62.100 -0.041 0.000 1.176 348 T CB 0.943 69.774 68.868 -0.062 0.000 0.973 348 T HN 1.743 nan 8.240 nan 0.000 0.519 349 A N 4.433 127.234 122.820 -0.032 0.000 1.873 349 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 349 A C 2.604 180.161 177.584 -0.045 0.000 1.193 349 A CA 1.900 53.925 52.037 -0.020 0.000 0.629 349 A CB -1.160 17.837 19.000 -0.005 0.000 0.826 349 A HN 0.967 nan 8.150 nan 0.000 0.447 350 A N -0.819 121.963 122.820 -0.062 0.000 1.908 350 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 350 A C 2.248 179.743 177.584 -0.148 0.000 1.181 350 A CA 1.998 53.986 52.037 -0.081 0.000 0.627 350 A CB -0.930 18.027 19.000 -0.072 0.000 0.818 350 A HN 0.459 nan 8.150 nan 0.000 0.445 351 V N -0.377 119.408 119.914 -0.215 0.000 2.379 351 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 351 V C 3.032 178.804 176.094 -0.537 0.000 1.044 351 V CA 1.708 63.746 62.300 -0.438 0.000 1.036 351 V CB -1.228 30.309 31.823 -0.478 0.000 0.664 351 V HN 0.618 nan 8.190 nan 0.000 0.453 352 A N 0.087 122.751 122.820 -0.260 0.000 1.883 352 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 352 A C 2.400 179.994 177.584 0.017 0.000 1.186 352 A CA 2.254 54.249 52.037 -0.071 0.000 0.624 352 A CB -0.768 18.254 19.000 0.038 0.000 0.822 352 A HN 0.328 nan 8.150 nan 0.000 0.444 353 V N 0.020 119.930 119.914 -0.007 0.000 2.343 353 V HA -0.278 3.841 4.120 -0.000 0.000 0.247 353 V C 2.420 178.483 176.094 -0.051 0.000 1.051 353 V CA 2.271 64.562 62.300 -0.015 0.000 1.036 353 V CB -0.917 30.894 31.823 -0.020 0.000 0.654 353 V HN 0.625 nan 8.190 nan 0.000 0.451 354 E N -0.404 119.748 120.200 -0.079 0.000 2.049 354 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 354 E C 2.203 178.858 176.600 0.091 0.000 1.007 354 E CA 1.694 58.068 56.400 -0.045 0.000 0.809 354 E CB -0.231 29.402 29.700 -0.111 0.000 0.749 354 E HN 0.500 nan 8.360 nan 0.000 0.450 355 F N 0.734 120.666 119.950 -0.029 0.000 2.043 355 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 355 F C 2.519 178.319 175.800 0.000 0.000 1.121 355 F CA 1.182 59.160 58.000 -0.038 0.000 1.199 355 F CB -1.391 37.565 39.000 -0.074 0.000 0.968 355 F HN 0.019 nan 8.300 nan 0.000 0.478 356 A N -0.467 122.479 122.820 0.210 0.000 1.902 356 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 356 A C 2.414 180.017 177.584 0.032 0.000 1.181 356 A CA 1.891 54.002 52.037 0.124 0.000 0.623 356 A CB -0.790 18.232 19.000 0.035 0.000 0.818 356 A HN 0.321 nan 8.150 nan 0.000 0.443 357 R N -1.238 119.233 120.500 -0.049 0.000 2.062 357 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 357 R C 2.102 178.404 176.300 0.003 0.000 1.136 357 R CA 1.536 57.595 56.100 -0.068 0.000 0.948 357 R CB -0.409 29.838 30.300 -0.090 0.000 0.845 357 R HN 0.435 nan 8.270 nan 0.000 0.430 358 L N 0.022 121.275 121.223 0.049 0.000 2.046 358 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 358 L C 1.960 178.882 176.870 0.085 0.000 1.077 358 L CA 1.711 56.585 54.840 0.057 0.000 0.747 358 L CB -0.843 41.268 42.059 0.086 0.000 0.896 358 L HN 0.222 nan 8.230 nan 0.000 0.432 359 Y N 0.235 120.523 120.300 -0.020 0.000 2.145 359 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 359 Y C 2.394 178.277 175.900 -0.029 0.000 1.145 359 Y CA 1.692 59.763 58.100 -0.048 0.000 1.148 359 Y CB -0.735 37.678 38.460 -0.077 0.000 0.981 359 Y HN 0.241 nan 8.280 nan 0.000 0.507 360 A N -0.746 122.037 122.820 -0.062 0.000 1.902 360 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 360 A C 2.406 179.929 177.584 -0.102 0.000 1.181 360 A CA 1.960 53.920 52.037 -0.129 0.000 0.623 360 A CB -1.337 17.640 19.000 -0.038 0.000 0.818 360 A HN 0.324 nan 8.150 nan 0.000 0.443 361 V N 0.089 119.972 119.914 -0.053 0.000 2.287 361 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 361 V C 2.562 178.648 176.094 -0.014 0.000 1.053 361 V CA 2.480 64.764 62.300 -0.027 0.000 1.027 361 V CB -0.737 31.068 31.823 -0.029 0.000 0.646 361 V HN 0.809 nan 8.190 nan 0.000 0.447 362 E N -0.406 119.765 120.200 -0.048 0.000 2.077 362 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 362 E C 2.163 178.764 176.600 0.003 0.000 0.989 362 E CA 1.232 57.623 56.400 -0.015 0.000 0.800 362 E CB -0.073 29.613 29.700 -0.024 0.000 0.746 362 E HN 0.364 nan 8.360 nan 0.000 0.452 363 L N 1.376 122.505 121.223 -0.157 0.000 2.017 363 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 363 L C 2.351 179.223 176.870 0.004 0.000 1.073 363 L CA 1.978 56.725 54.840 -0.154 0.000 0.745 363 L CB -0.836 41.032 42.059 -0.319 0.000 0.894 363 L HN 0.247 nan 8.230 nan 0.000 0.432 364 E N -1.887 118.319 120.200 0.009 0.000 2.152 364 E HA -0.252 4.097 4.350 -0.000 0.000 0.192 364 E C 2.170 178.820 176.600 0.083 0.000 0.983 364 E CA 0.681 57.106 56.400 0.043 0.000 0.818 364 E CB 0.034 29.748 29.700 0.023 0.000 0.758 364 E HN 0.573 nan 8.360 nan 0.000 0.467 365 H N -0.732 118.345 119.070 0.011 0.000 2.319 365 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 365 H C 1.799 177.146 175.328 0.032 0.000 1.092 365 H CA 2.292 58.349 56.048 0.015 0.000 1.302 365 H CB -0.372 29.400 29.762 0.016 0.000 1.373 365 H HN 0.282 nan 8.280 nan 0.000 0.497 366 Y N 1.071 121.372 120.300 0.001 0.000 2.145 366 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 366 Y C 2.720 178.576 175.900 -0.073 0.000 1.145 366 Y CA 2.113 60.182 58.100 -0.052 0.000 1.148 366 Y CB -0.233 38.218 38.460 -0.015 0.000 0.981 366 Y HN 0.431 nan 8.280 nan 0.000 0.507 367 E N 0.187 120.468 120.200 0.134 0.000 2.085 367 E HA -0.259 4.090 4.350 -0.000 0.000 0.194 367 E C 2.035 178.601 176.600 -0.057 0.000 0.994 367 E CA 1.698 58.137 56.400 0.066 0.000 0.801 367 E CB -0.086 29.662 29.700 0.081 0.000 0.743 367 E HN 0.487 nan 8.360 nan 0.000 0.453 368 K N 0.029 120.378 120.400 -0.085 0.000 2.097 368 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 368 K C 2.284 178.776 176.600 -0.179 0.000 1.050 368 K CA 0.900 57.120 56.287 -0.111 0.000 0.938 368 K CB -0.017 32.427 32.500 -0.092 0.000 0.718 368 K HN 0.217 nan 8.250 nan 0.000 0.442 369 L N 0.787 121.837 121.223 -0.289 0.000 2.072 369 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 369 L C 1.827 178.519 176.870 -0.298 0.000 1.079 369 L CA 1.045 55.694 54.840 -0.319 0.000 0.752 369 L CB -0.036 41.767 42.059 -0.427 0.000 0.906 369 L HN 0.130 nan 8.230 nan 0.000 0.436 370 E N -0.823 119.146 120.200 -0.385 0.000 2.489 370 E HA 0.126 4.476 4.350 -0.000 0.000 0.204 370 E C 1.504 178.004 176.600 -0.167 0.000 1.006 370 E CA 0.748 56.939 56.400 -0.347 0.000 0.936 370 E CB 0.905 30.213 29.700 -0.654 0.000 1.002 370 E HN 0.414 nan 8.360 nan 0.000 0.488 371 G N 1.078 109.805 108.800 -0.121 0.000 2.205 371 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.261 371 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.261 371 G C 0.247 175.150 174.900 0.004 0.000 0.980 371 G CA 0.563 45.634 45.100 -0.048 0.000 0.632 371 G HN 0.291 nan 8.290 nan 0.000 0.533 372 V N 0.908 120.842 119.914 0.033 0.000 3.049 372 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 372 V C -2.396 173.811 176.094 0.187 0.000 1.148 372 V CA -1.857 60.506 62.300 0.105 0.000 0.990 372 V CB 2.463 34.357 31.823 0.119 0.000 1.039 372 V HN 0.039 nan 8.190 nan 0.000 0.430 373 P HA 0.277 nan 4.420 nan 0.000 0.274 373 P C -0.762 176.603 177.300 0.108 0.000 1.237 373 P CA -0.419 62.771 63.100 0.149 0.000 0.793 373 P CB 0.357 32.107 31.700 0.083 0.000 0.977 374 L N 1.709 122.900 121.223 -0.054 0.000 2.506 374 L HA 0.064 4.403 4.340 -0.000 0.000 0.281 374 L C 1.276 178.060 176.870 -0.144 0.000 1.228 374 L CA 0.736 55.413 54.840 -0.270 0.000 0.850 374 L CB -0.866 40.943 42.059 -0.417 0.000 1.110 374 L HN 0.546 nan 8.230 nan 0.000 0.496 375 T N -0.199 114.280 114.554 -0.126 0.000 2.802 375 T HA -0.002 4.348 4.350 -0.000 0.000 0.305 375 T C 1.213 175.860 174.700 -0.088 0.000 1.053 375 T CA -0.089 61.956 62.100 -0.092 0.000 1.058 375 T CB 0.113 68.967 68.868 -0.022 0.000 0.988 375 T HN 0.394 nan 8.240 nan 0.000 0.539 376 F N 1.712 121.555 119.950 -0.179 0.000 2.126 376 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 376 F C 2.630 178.340 175.800 -0.149 0.000 1.096 376 F CA 1.696 59.611 58.000 -0.142 0.000 1.255 376 F CB -1.060 37.859 39.000 -0.134 0.000 0.997 376 F HN 0.784 nan 8.300 nan 0.000 0.479 377 A N 0.209 122.966 122.820 -0.105 0.000 1.917 377 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 377 A C 2.526 179.915 177.584 -0.325 0.000 1.182 377 A CA 1.919 53.816 52.037 -0.233 0.000 0.633 377 A CB -1.823 17.106 19.000 -0.119 0.000 0.819 377 A HN 0.503 nan 8.150 nan 0.000 0.448 378 G N -0.453 108.195 108.800 -0.253 0.000 2.418 378 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 378 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 378 G C 1.659 176.387 174.900 -0.287 0.000 1.158 378 G CA 1.094 46.035 45.100 -0.265 0.000 0.771 378 G HN 0.605 nan 8.290 nan 0.000 0.545 379 K N -0.033 120.174 120.400 -0.322 0.000 2.057 379 K HA 0.023 4.343 4.320 -0.000 0.000 0.207 379 K C 2.408 178.867 176.600 -0.234 0.000 1.049 379 K CA 0.951 57.087 56.287 -0.252 0.000 0.931 379 K CB -0.244 32.075 32.500 -0.302 0.000 0.714 379 K HN 0.330 nan 8.250 nan 0.000 0.440 380 I N 1.423 121.708 120.570 -0.476 0.000 2.179 380 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 380 I C 2.279 178.188 176.117 -0.347 0.000 1.088 380 I CA 1.053 62.097 61.300 -0.428 0.000 1.357 380 I CB -0.373 37.191 38.000 -0.727 0.000 1.051 380 I HN 0.207 nan 8.210 nan 0.000 0.409 381 N N 0.969 119.429 118.700 -0.399 0.000 2.120 381 N HA -0.171 4.568 4.740 -0.000 0.000 0.188 381 N C 1.950 177.377 175.510 -0.137 0.000 1.024 381 N CA 1.374 54.260 53.050 -0.274 0.000 0.852 381 N CB -0.038 38.322 38.487 -0.213 0.000 1.003 381 N HN 0.097 nan 8.380 nan 0.000 0.424 382 R N 0.063 120.496 120.500 -0.111 0.000 2.081 382 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 382 R C 1.953 178.206 176.300 -0.078 0.000 1.131 382 R CA 0.561 56.639 56.100 -0.038 0.000 0.960 382 R CB -1.133 29.180 30.300 0.022 0.000 0.856 382 R HN 0.297 nan 8.270 nan 0.000 0.436 383 L N 0.916 122.024 121.223 -0.193 0.000 2.046 383 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 383 L C 2.218 178.762 176.870 -0.544 0.000 1.077 383 L CA 1.951 56.400 54.840 -0.651 0.000 0.747 383 L CB -0.864 40.530 42.059 -1.109 0.000 0.896 383 L HN 0.135 nan 8.230 nan 0.000 0.432 384 A N -0.443 122.260 122.820 -0.196 0.000 1.902 384 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 384 A C 2.292 179.864 177.584 -0.020 0.000 1.181 384 A CA 2.043 54.118 52.037 0.063 0.000 0.623 384 A CB -0.829 18.362 19.000 0.319 0.000 0.818 384 A HN 0.482 nan 8.150 nan 0.000 0.443 385 I N -0.910 119.636 120.570 -0.041 0.000 2.226 385 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 385 I C 2.708 178.785 176.117 -0.066 0.000 1.100 385 I CA 1.759 63.044 61.300 -0.025 0.000 1.374 385 I CB -0.197 37.796 38.000 -0.013 0.000 1.057 385 I HN 0.482 nan 8.210 nan 0.000 0.413 386 M N 0.292 119.804 119.600 -0.148 0.000 2.080 386 M HA -0.211 4.268 4.480 -0.000 0.000 0.260 386 M C 2.306 178.468 176.300 -0.229 0.000 1.068 386 M CA 1.861 57.053 55.300 -0.181 0.000 1.109 386 M CB -0.011 32.420 32.600 -0.283 0.000 1.342 386 M HN 0.039 nan 8.290 nan 0.000 0.405 387 V N 0.482 120.152 119.914 -0.406 0.000 2.295 387 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 387 V C 2.430 178.520 176.094 -0.007 0.000 1.049 387 V CA 2.357 64.490 62.300 -0.278 0.000 1.024 387 V CB -0.959 30.688 31.823 -0.293 0.000 0.648 387 V HN 0.568 nan 8.190 nan 0.000 0.447 388 R N 0.643 121.141 120.500 -0.003 0.000 2.105 388 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 388 R C 2.258 178.588 176.300 0.049 0.000 1.135 388 R CA 1.779 57.903 56.100 0.040 0.000 0.967 388 R CB -0.843 29.483 30.300 0.043 0.000 0.861 388 R HN 0.511 nan 8.270 nan 0.000 0.442 389 G N -0.217 108.609 108.800 0.044 0.000 2.479 389 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.220 389 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.220 389 G C 1.199 176.149 174.900 0.083 0.000 1.115 389 G CA 0.937 46.072 45.100 0.058 0.000 0.757 389 G HN 0.433 nan 8.290 nan 0.000 0.560 390 N N -0.488 118.288 118.700 0.126 0.000 2.280 390 N HA 0.084 4.824 4.740 -0.000 0.000 0.192 390 N C 1.813 177.377 175.510 0.090 0.000 1.109 390 N CA -0.196 52.934 53.050 0.132 0.000 0.855 390 N CB -0.030 38.605 38.487 0.247 0.000 0.974 390 N HN 0.144 nan 8.380 nan 0.000 0.482 391 L N 0.777 122.046 121.223 0.077 0.000 2.013 391 L HA -0.103 4.236 4.340 -0.000 0.000 0.212 391 L C 2.049 178.944 176.870 0.041 0.000 1.073 391 L CA 2.168 57.043 54.840 0.058 0.000 0.753 391 L CB -1.213 40.874 42.059 0.048 0.000 0.890 391 L HN 0.200 nan 8.230 nan 0.000 0.432 392 A N -0.475 122.366 122.820 0.034 0.000 1.873 392 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 392 A C 2.472 180.067 177.584 0.018 0.000 1.193 392 A CA 2.527 54.578 52.037 0.023 0.000 0.629 392 A CB -1.405 17.607 19.000 0.020 0.000 0.826 392 A HN 0.644 nan 8.150 nan 0.000 0.447 393 A N -0.398 122.433 122.820 0.018 0.000 1.933 393 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 393 A C 2.504 180.092 177.584 0.007 0.000 1.175 393 A CA 2.211 54.252 52.037 0.007 0.000 0.628 393 A CB -1.022 17.976 19.000 -0.003 0.000 0.814 393 A HN 1.158 nan 8.150 nan 0.000 0.444 394 A N -0.703 122.129 122.820 0.021 0.000 1.933 394 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 394 A C 2.187 179.782 177.584 0.019 0.000 1.175 394 A CA 1.780 53.832 52.037 0.024 0.000 0.628 394 A CB -0.512 18.517 19.000 0.049 0.000 0.814 394 A HN 0.523 nan 8.150 nan 0.000 0.444 395 M N -0.479 119.133 119.600 0.019 0.000 2.460 395 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 395 M C 1.387 177.693 176.300 0.009 0.000 1.071 395 M CA 0.806 56.115 55.300 0.015 0.000 1.096 395 M CB 0.001 32.610 32.600 0.015 0.000 1.408 395 M HN 0.380 nan 8.290 nan 0.000 0.463 396 Q N -0.672 119.132 119.800 0.006 0.000 2.320 396 Q HA 0.188 4.528 4.340 -0.000 0.000 0.201 396 Q C 1.241 177.241 176.000 -0.001 0.000 0.910 396 Q CA 0.796 56.600 55.803 0.002 0.000 0.946 396 Q CB 0.888 29.626 28.738 -0.000 0.000 1.062 396 Q HN 0.692 nan 8.270 nan 0.000 0.503 397 G N 0.883 109.684 108.800 0.001 0.000 2.195 397 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.224 397 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.224 397 G C 0.300 175.195 174.900 -0.008 0.000 0.990 397 G CA -0.353 44.746 45.100 -0.002 0.000 0.639 397 G HN 0.323 nan 8.290 nan 0.000 0.514 398 L N 1.404 122.618 121.223 -0.014 0.000 2.583 398 L HA 0.510 4.850 4.340 -0.000 0.000 0.239 398 L C 0.457 177.307 176.870 -0.033 0.000 1.347 398 L CA -0.449 54.371 54.840 -0.033 0.000 1.246 398 L CB 0.155 42.187 42.059 -0.046 0.000 1.496 398 L HN 0.258 nan 8.230 nan 0.000 0.413 399 L N 1.762 122.977 121.223 -0.013 0.000 2.289 399 L HA 0.802 5.142 4.340 -0.000 0.000 0.285 399 L C -0.158 176.721 176.870 0.014 0.000 1.049 399 L CA 0.070 54.919 54.840 0.014 0.000 0.804 399 L CB 1.343 43.419 42.059 0.028 0.000 1.195 399 L HN 0.277 nan 8.230 nan 0.000 0.428 400 A N 6.018 128.870 122.820 0.052 0.000 2.455 400 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 400 A C -1.648 176.070 177.584 0.224 0.000 1.040 400 A CA -0.542 51.548 52.037 0.088 0.000 0.697 400 A CB 1.212 20.191 19.000 -0.036 0.000 1.265 400 A HN 0.684 nan 8.150 nan 0.000 0.407 401 L N 3.016 124.343 121.223 0.173 0.000 2.349 401 L HA 0.515 4.854 4.340 -0.000 0.000 0.278 401 L C -2.546 174.405 176.870 0.136 0.000 0.996 401 L CA -2.018 52.918 54.840 0.160 0.000 0.825 401 L CB 2.664 44.802 42.059 0.132 0.000 1.243 401 L HN 0.452 nan 8.230 nan 0.000 0.412 402 P HA 0.368 nan 4.420 nan 0.000 0.284 402 P C -1.217 176.166 177.300 0.138 0.000 1.258 402 P CA -0.620 62.478 63.100 -0.003 0.000 0.824 402 P CB 1.532 33.023 31.700 -0.348 0.000 1.038 403 L N 2.705 124.014 121.223 0.144 0.000 2.356 403 L HA 0.572 4.912 4.340 -0.000 0.000 0.277 403 L C -1.385 175.607 176.870 0.204 0.000 0.996 403 L CA -0.841 54.130 54.840 0.217 0.000 0.822 403 L CB 1.402 43.556 42.059 0.159 0.000 1.256 403 L HN 0.159 nan 8.230 nan 0.000 0.413 404 L N 5.164 126.566 121.223 0.299 0.000 2.296 404 L HA 0.910 5.250 4.340 -0.000 0.000 0.286 404 L C -0.629 176.407 176.870 0.276 0.000 1.023 404 L CA -0.080 54.924 54.840 0.274 0.000 0.812 404 L CB 1.381 43.646 42.059 0.343 0.000 1.223 404 L HN 0.762 nan 8.230 nan 0.000 0.421 405 A N 3.327 126.302 122.820 0.258 0.000 2.342 405 A HA 0.967 5.286 4.320 -0.000 0.000 0.323 405 A C -0.259 177.498 177.584 0.290 0.000 1.125 405 A CA 0.128 52.311 52.037 0.243 0.000 0.785 405 A CB 1.354 20.468 19.000 0.188 0.000 1.221 405 A HN 0.983 nan 8.150 nan 0.000 0.463 406 G N -0.656 108.288 108.800 0.240 0.000 2.660 406 G HA2 0.522 4.482 3.960 -0.000 0.000 0.290 406 G HA3 0.522 4.482 3.960 -0.000 0.000 0.290 406 G C -2.123 172.803 174.900 0.044 0.000 1.432 406 G CA -0.413 44.828 45.100 0.236 0.000 0.807 406 G HN 0.932 nan 8.290 nan 0.000 0.485 407 Y N 1.000 121.286 120.300 -0.025 0.000 2.326 407 Y HA 0.510 5.060 4.550 -0.000 0.000 0.331 407 Y C -0.861 174.899 175.900 -0.233 0.000 0.962 407 Y CA -0.915 57.122 58.100 -0.105 0.000 1.167 407 Y CB 2.051 40.563 38.460 0.088 0.000 1.148 407 Y HN 0.459 nan 8.280 nan 0.000 0.463 408 D N 6.761 126.762 120.400 -0.665 0.000 2.393 408 D HA 0.077 4.717 4.640 -0.000 0.000 0.232 408 D C 1.267 177.286 176.300 -0.469 0.000 1.192 408 D CA -0.130 53.553 54.000 -0.528 0.000 0.882 408 D CB 0.443 40.927 40.800 -0.527 0.000 1.038 408 D HN 0.718 nan 8.370 nan 0.000 0.499 409 I N 1.223 121.590 120.570 -0.337 0.000 2.756 409 I HA -0.140 4.030 4.170 -0.000 0.000 0.262 409 I C 0.623 176.781 176.117 0.068 0.000 1.225 409 I CA 0.832 62.036 61.300 -0.159 0.000 1.472 409 I CB -0.256 37.590 38.000 -0.258 0.000 1.094 409 I HN 0.223 nan 8.210 nan 0.000 0.454 410 H N 1.753 120.732 119.070 -0.152 0.000 2.539 410 H HA 0.488 5.044 4.556 -0.000 0.000 0.269 410 H C 1.167 176.427 175.328 -0.114 0.000 0.980 410 H CA -0.484 55.504 56.048 -0.100 0.000 1.152 410 H CB -0.347 29.377 29.762 -0.064 0.000 1.407 410 H HN 0.425 nan 8.280 nan 0.000 0.564 411 A N 0.269 123.050 122.820 -0.065 0.000 2.445 411 A HA 0.194 4.514 4.320 -0.000 0.000 0.242 411 A C 1.430 178.967 177.584 -0.080 0.000 1.075 411 A CA 0.265 52.234 52.037 -0.113 0.000 0.777 411 A CB 0.434 19.293 19.000 -0.235 0.000 1.013 411 A HN 0.349 nan 8.150 nan 0.000 0.493 412 S N 0.271 115.933 115.700 -0.064 0.000 2.345 412 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 412 S C 0.753 175.325 174.600 -0.047 0.000 1.031 412 S CA 1.588 59.761 58.200 -0.045 0.000 0.996 412 S CB -0.199 62.980 63.200 -0.035 0.000 0.882 412 S HN 0.886 nan 8.310 nan 0.000 0.445 413 D N 1.407 121.770 120.400 -0.062 0.000 2.443 413 D HA 0.315 4.955 4.640 -0.000 0.000 0.221 413 D C -2.162 174.094 176.300 -0.073 0.000 1.097 413 D CA -2.605 51.365 54.000 -0.051 0.000 0.865 413 D CB 1.359 42.134 40.800 -0.042 0.000 1.034 413 D HN -0.083 nan 8.370 nan 0.000 0.511 414 P HA -0.141 nan 4.420 nan 0.000 0.219 414 P C 1.274 178.588 177.300 0.023 0.000 1.146 414 P CA 0.775 63.878 63.100 0.004 0.000 0.808 414 P CB 0.344 32.098 31.700 0.090 0.000 0.779 415 Q N -0.398 119.404 119.800 0.004 0.000 2.170 415 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 415 Q C 1.471 177.449 176.000 -0.036 0.000 0.976 415 Q CA 1.775 57.581 55.803 0.005 0.000 0.858 415 Q CB -0.593 28.149 28.738 0.007 0.000 0.907 415 Q HN 0.361 nan 8.270 nan 0.000 0.433 416 S N -1.814 113.843 115.700 -0.073 0.000 2.651 416 S HA 0.502 4.972 4.470 -0.000 0.000 0.246 416 S C 1.043 175.529 174.600 -0.189 0.000 1.039 416 S CA 0.129 58.269 58.200 -0.100 0.000 1.013 416 S CB 0.824 63.985 63.200 -0.065 0.000 0.861 416 S HN 0.218 nan 8.310 nan 0.000 0.485 417 A N 1.177 123.815 122.820 -0.303 0.000 2.208 417 A HA 0.536 4.856 4.320 -0.000 0.000 0.209 417 A C 1.337 178.561 177.584 -0.600 0.000 1.161 417 A CA 0.246 51.946 52.037 -0.563 0.000 0.782 417 A CB -0.827 17.594 19.000 -0.964 0.000 0.816 417 A HN 0.688 nan 8.150 nan 0.000 0.477 418 G N 0.118 108.719 108.800 -0.332 0.000 2.432 418 G HA2 0.438 4.398 3.960 -0.000 0.000 0.239 418 G HA3 0.438 4.398 3.960 -0.000 0.000 0.239 418 G C -0.120 174.647 174.900 -0.221 0.000 1.291 418 G CA -0.349 44.635 45.100 -0.194 0.000 0.863 418 G HN 0.256 nan 8.290 nan 0.000 0.560 419 R N 1.079 121.453 120.500 -0.210 0.000 2.628 419 R HA 0.474 4.814 4.340 -0.000 0.000 0.288 419 R C -0.977 175.335 176.300 0.020 0.000 0.980 419 R CA -0.727 55.257 56.100 -0.194 0.000 0.891 419 R CB 2.200 32.127 30.300 -0.622 0.000 1.188 419 R HN 0.480 nan 8.270 nan 0.000 0.450 420 I N 2.188 122.798 120.570 0.067 0.000 2.499 420 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 420 I C -0.618 175.568 176.117 0.114 0.000 1.048 420 I CA -1.032 60.336 61.300 0.114 0.000 1.062 420 I CB 2.409 40.452 38.000 0.070 0.000 1.238 420 I HN 0.087 nan 8.210 nan 0.000 0.426 421 V N 4.465 124.467 119.914 0.146 0.000 2.588 421 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 421 V C -0.052 176.020 176.094 -0.036 0.000 1.042 421 V CA -0.579 61.735 62.300 0.024 0.000 0.877 421 V CB 1.983 33.803 31.823 -0.006 0.000 0.996 421 V HN 0.848 nan 8.190 nan 0.000 0.425 422 S N 3.510 119.104 115.700 -0.177 0.000 2.638 422 S HA 0.901 5.371 4.470 -0.000 0.000 0.298 422 S C -1.050 173.330 174.600 -0.366 0.000 1.111 422 S CA -0.606 57.544 58.200 -0.084 0.000 1.027 422 S CB 1.687 64.880 63.200 -0.011 0.000 1.064 422 S HN 0.373 nan 8.310 nan 0.000 0.525 423 F N 0.471 120.448 119.950 0.045 0.000 2.578 423 F HA 0.472 4.998 4.527 -0.000 0.000 0.311 423 F C -0.163 175.652 175.800 0.025 0.000 1.094 423 F CA -0.846 57.180 58.000 0.043 0.000 0.923 423 F CB 1.903 40.901 39.000 -0.003 0.000 1.230 423 F HN 0.769 nan 8.300 nan 0.000 0.450 424 D N 0.867 121.376 120.400 0.182 0.000 2.440 424 D HA 0.528 5.168 4.640 -0.000 0.000 0.258 424 D C 0.660 177.031 176.300 0.119 0.000 1.092 424 D CA -0.672 53.395 54.000 0.111 0.000 1.016 424 D CB 1.146 41.973 40.800 0.045 0.000 1.141 424 D HN 0.523 nan 8.370 nan 0.000 0.552 425 A N -0.334 122.537 122.820 0.086 0.000 2.121 425 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 425 A C 1.839 179.468 177.584 0.075 0.000 1.154 425 A CA 1.356 53.445 52.037 0.085 0.000 0.679 425 A CB -0.953 18.088 19.000 0.068 0.000 0.795 425 A HN 0.659 nan 8.150 nan 0.000 0.458 426 A N -2.045 120.813 122.820 0.064 0.000 2.345 426 A HA 0.459 4.779 4.320 -0.000 0.000 0.225 426 A C 1.600 179.226 177.584 0.069 0.000 1.243 426 A CA 1.008 53.077 52.037 0.053 0.000 0.875 426 A CB -0.613 18.406 19.000 0.031 0.000 0.929 426 A HN 1.719 nan 8.150 nan 0.000 0.502 427 G N -1.502 107.361 108.800 0.104 0.000 2.176 427 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.232 427 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.232 427 G C 0.749 175.786 174.900 0.228 0.000 0.986 427 G CA 0.105 45.300 45.100 0.159 0.000 0.643 427 G HN 1.417 nan 8.290 nan 0.000 0.522 428 G N 0.443 109.312 108.800 0.115 0.000 2.432 428 G HA2 0.451 4.411 3.960 -0.000 0.000 0.239 428 G HA3 0.451 4.411 3.960 -0.000 0.000 0.239 428 G C 0.490 175.413 174.900 0.038 0.000 1.291 428 G CA 0.448 45.541 45.100 -0.011 0.000 0.863 428 G HN 1.096 nan 8.290 nan 0.000 0.560 429 W N 1.155 122.354 121.300 -0.169 0.000 2.950 429 W HA 0.644 5.304 4.660 0.000 0.000 0.340 429 W C -1.295 175.028 176.519 -0.328 0.000 1.139 429 W CA -1.580 55.500 57.345 -0.443 0.000 1.188 429 W CB 1.486 30.604 29.460 -0.570 0.000 1.426 429 W HN 0.489 nan 8.180 nan 0.000 0.531 430 N N 1.494 120.125 118.700 -0.114 0.000 2.454 430 N HA 0.396 5.136 4.740 -0.000 0.000 0.291 430 N C -1.578 173.950 175.510 0.029 0.000 1.079 430 N CA -0.508 52.496 53.050 -0.076 0.000 0.893 430 N CB 1.807 40.207 38.487 -0.145 0.000 1.512 430 N HN 0.448 nan 8.380 nan 0.000 0.497 431 I N 1.965 122.622 120.570 0.145 0.000 2.421 431 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 431 I C 0.553 176.684 176.117 0.023 0.000 1.089 431 I CA -0.297 61.069 61.300 0.112 0.000 1.354 431 I CB 0.442 38.545 38.000 0.172 0.000 1.413 431 I HN 0.552 nan 8.210 nan 0.000 0.513 432 E N 6.079 126.275 120.200 -0.007 0.000 2.376 432 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 432 E C 0.167 176.729 176.600 -0.064 0.000 1.009 432 E CA 0.597 56.962 56.400 -0.058 0.000 0.902 432 E CB 0.635 30.290 29.700 -0.076 0.000 0.972 432 E HN 0.529 nan 8.360 nan 0.000 0.439 433 E N 3.091 123.237 120.200 -0.089 0.000 2.526 433 E HA 0.074 4.424 4.350 -0.000 0.000 0.208 433 E C 0.185 176.724 176.600 -0.102 0.000 0.997 433 E CA 0.039 56.395 56.400 -0.074 0.000 0.961 433 E CB 0.519 30.186 29.700 -0.055 0.000 1.030 433 E HN 0.565 nan 8.360 nan 0.000 0.483 434 E N -0.073 120.014 120.200 -0.188 0.000 2.481 434 E HA 0.107 4.457 4.350 -0.000 0.000 0.198 434 E C 0.972 177.342 176.600 -0.383 0.000 1.027 434 E CA 0.328 56.571 56.400 -0.263 0.000 0.900 434 E CB 0.995 30.480 29.700 -0.359 0.000 0.993 434 E HN 0.332 nan 8.360 nan 0.000 0.482 435 G N 1.270 109.890 108.800 -0.300 0.000 2.254 435 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 435 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 435 G C -0.119 174.604 174.900 -0.294 0.000 1.003 435 G CA 0.316 45.256 45.100 -0.267 0.000 0.622 435 G HN 0.306 nan 8.290 nan 0.000 0.507 436 Y N -1.560 118.545 120.300 -0.326 0.000 2.656 436 Y HA 0.870 5.420 4.550 -0.000 0.000 0.334 436 Y C -0.733 175.103 175.900 -0.108 0.000 1.179 436 Y CA -1.136 56.840 58.100 -0.208 0.000 1.050 436 Y CB 1.004 39.293 38.460 -0.286 0.000 1.308 436 Y HN 0.474 nan 8.280 nan 0.000 0.456 437 Q N 1.429 121.336 119.800 0.180 0.000 2.630 437 Q HA 0.887 5.227 4.340 -0.000 0.000 0.295 437 Q C -2.081 174.009 176.000 0.149 0.000 0.944 437 Q CA -0.141 55.731 55.803 0.115 0.000 0.766 437 Q CB 2.548 31.306 28.738 0.034 0.000 1.471 437 Q HN 1.440 nan 8.270 nan 0.000 0.416 438 A N 0.583 123.471 122.820 0.114 0.000 2.604 438 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 438 A C -1.753 175.878 177.584 0.079 0.000 1.067 438 A CA -0.191 51.906 52.037 0.100 0.000 0.683 438 A CB 1.761 20.822 19.000 0.101 0.000 1.281 438 A HN 0.823 nan 8.150 nan 0.000 0.407 439 V N 0.418 120.379 119.914 0.079 0.000 3.007 439 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 439 V C 0.250 176.383 176.094 0.065 0.000 1.120 439 V CA 1.107 63.450 62.300 0.071 0.000 0.980 439 V CB 1.875 33.751 31.823 0.088 0.000 1.033 439 V HN 2.907 nan 8.190 nan 0.000 0.429 440 G N 3.200 112.034 108.800 0.056 0.000 2.479 440 G HA2 0.002 3.962 3.960 -0.000 0.000 0.686 440 G HA3 0.002 3.962 3.960 -0.000 0.000 0.686 440 G C 0.598 175.528 174.900 0.050 0.000 1.295 440 G CA 0.374 45.506 45.100 0.053 0.000 0.922 440 G HN 2.044 nan 8.290 nan 0.000 0.582 441 S N -1.283 114.450 115.700 0.055 0.000 2.440 441 S HA 0.110 4.580 4.470 -0.000 0.000 0.238 441 S C 2.039 176.706 174.600 0.111 0.000 1.010 441 S CA 2.053 60.293 58.200 0.067 0.000 0.972 441 S CB -0.037 63.203 63.200 0.067 0.000 0.774 441 S HN 2.176 nan 8.310 nan 0.000 0.501 442 G N 0.838 109.716 108.800 0.131 0.000 3.393 442 G HA2 0.274 4.233 3.960 -0.000 0.000 0.255 442 G HA3 0.274 4.233 3.960 -0.000 0.000 0.255 442 G C 1.219 176.213 174.900 0.157 0.000 1.097 442 G CA 0.319 45.566 45.100 0.245 0.000 0.780 442 G HN 0.626 nan 8.290 nan 0.000 0.540 443 S N 0.553 116.286 115.700 0.055 0.000 2.382 443 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 443 S C 2.190 176.778 174.600 -0.020 0.000 1.027 443 S CA 0.703 58.923 58.200 0.034 0.000 0.991 443 S CB -0.249 62.969 63.200 0.030 0.000 0.823 443 S HN 0.099 nan 8.310 nan 0.000 0.469 444 L N 0.839 121.969 121.223 -0.154 0.000 1.989 444 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 444 L C 2.404 179.145 176.870 -0.216 0.000 1.071 444 L CA 1.730 56.414 54.840 -0.260 0.000 0.749 444 L CB -1.266 40.502 42.059 -0.485 0.000 0.890 444 L HN 0.267 nan 8.230 nan 0.000 0.431 445 F N -0.724 119.240 119.950 0.024 0.000 2.134 445 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 445 F C 2.452 178.263 175.800 0.019 0.000 1.097 445 F CA 1.046 59.057 58.000 0.019 0.000 1.264 445 F CB -1.410 37.597 39.000 0.012 0.000 1.001 445 F HN 0.078 nan 8.300 nan 0.000 0.479 446 A N -0.007 122.922 122.820 0.181 0.000 1.898 446 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 446 A C 2.249 179.858 177.584 0.042 0.000 1.181 446 A CA 1.488 53.589 52.037 0.107 0.000 0.620 446 A CB -0.575 18.484 19.000 0.098 0.000 0.819 446 A HN 0.320 nan 8.150 nan 0.000 0.442 447 K N -0.237 120.197 120.400 0.056 0.000 2.103 447 K HA -0.027 4.292 4.320 -0.000 0.000 0.204 447 K C 2.246 178.871 176.600 0.043 0.000 1.052 447 K CA 1.314 57.649 56.287 0.081 0.000 0.945 447 K CB -0.129 32.471 32.500 0.167 0.000 0.722 447 K HN 0.398 nan 8.250 nan 0.000 0.443 448 S N 0.456 116.185 115.700 0.048 0.000 2.423 448 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 448 S C 1.966 176.586 174.600 0.034 0.000 1.014 448 S CA 1.133 59.364 58.200 0.052 0.000 0.965 448 S CB -0.075 63.164 63.200 0.065 0.000 0.785 448 S HN 0.290 nan 8.310 nan 0.000 0.495 449 S N 1.272 116.989 115.700 0.028 0.000 2.357 449 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 449 S C 1.909 176.468 174.600 -0.068 0.000 1.031 449 S CA 0.913 59.120 58.200 0.011 0.000 0.982 449 S CB -0.288 62.939 63.200 0.044 0.000 0.853 449 S HN 0.431 nan 8.310 nan 0.000 0.458 450 M N 1.016 120.497 119.600 -0.197 0.000 2.213 450 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 450 M C 2.304 178.356 176.300 -0.412 0.000 1.062 450 M CA 1.367 56.411 55.300 -0.426 0.000 1.105 450 M CB -0.354 31.708 32.600 -0.896 0.000 1.385 450 M HN 0.311 nan 8.290 nan 0.000 0.417 451 K N 0.516 120.761 120.400 -0.258 0.000 2.113 451 K HA -0.197 4.122 4.320 -0.000 0.000 0.208 451 K C 1.776 178.413 176.600 0.061 0.000 1.047 451 K CA 1.306 57.615 56.287 0.036 0.000 0.928 451 K CB 0.158 32.726 32.500 0.115 0.000 0.716 451 K HN 0.150 nan 8.250 nan 0.000 0.446 452 K N 0.069 120.483 120.400 0.023 0.000 2.262 452 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 452 K C 1.914 178.537 176.600 0.039 0.000 1.049 452 K CA 0.591 56.902 56.287 0.040 0.000 0.979 452 K CB 0.294 32.813 32.500 0.031 0.000 0.773 452 K HN 0.246 nan 8.250 nan 0.000 0.474 453 L N -0.727 120.510 121.223 0.024 0.000 2.513 453 L HA 0.056 4.396 4.340 -0.000 0.000 0.222 453 L C 2.043 178.951 176.870 0.064 0.000 1.096 453 L CA 0.098 54.954 54.840 0.027 0.000 0.857 453 L CB -0.244 41.819 42.059 0.008 0.000 1.026 453 L HN -0.008 nan 8.230 nan 0.000 0.469 454 Y N 1.717 121.988 120.300 -0.048 0.000 2.333 454 Y HA -0.269 4.281 4.550 -0.000 0.000 0.290 454 Y C 2.783 178.710 175.900 0.045 0.000 1.144 454 Y CA 1.218 59.319 58.100 0.002 0.000 1.228 454 Y CB -0.202 38.294 38.460 0.059 0.000 0.985 454 Y HN 0.263 nan 8.280 nan 0.000 0.542 455 S N -0.799 114.900 115.700 -0.001 0.000 2.469 455 S HA -0.222 4.248 4.470 -0.000 0.000 0.238 455 S C 1.545 176.084 174.600 -0.101 0.000 0.998 455 S CA 1.264 59.424 58.200 -0.066 0.000 0.957 455 S CB -0.483 62.723 63.200 0.009 0.000 0.764 455 S HN 0.681 nan 8.310 nan 0.000 0.514 456 Q N 0.618 120.368 119.800 -0.084 0.000 2.451 456 Q HA 0.215 4.554 4.340 -0.000 0.000 0.206 456 Q C -0.343 175.598 176.000 -0.099 0.000 0.947 456 Q CA 0.085 55.846 55.803 -0.071 0.000 0.937 456 Q CB 0.157 28.870 28.738 -0.041 0.000 1.025 456 Q HN 0.409 nan 8.270 nan 0.000 0.511 457 V N 1.874 121.682 119.914 -0.178 0.000 2.427 457 V HA 0.038 4.158 4.120 -0.000 0.000 0.268 457 V C 1.009 177.028 176.094 -0.126 0.000 1.046 457 V CA 0.797 63.001 62.300 -0.160 0.000 0.970 457 V CB 0.921 32.607 31.823 -0.227 0.000 1.001 457 V HN 0.363 nan 8.190 nan 0.000 0.476 458 T N -0.852 113.670 114.554 -0.053 0.000 3.009 458 T HA 0.265 4.615 4.350 -0.000 0.000 0.267 458 T C -0.004 174.718 174.700 0.036 0.000 0.942 458 T CA 0.256 62.347 62.100 -0.015 0.000 0.883 458 T CB 0.348 69.201 68.868 -0.025 0.000 1.192 458 T HN 0.696 nan 8.240 nan 0.000 0.524 459 D N -0.795 119.611 120.400 0.010 0.000 2.713 459 D HA 0.405 5.044 4.640 -0.000 0.000 0.306 459 D C 1.287 177.378 176.300 -0.348 0.000 1.299 459 D CA -0.186 53.808 54.000 -0.009 0.000 0.823 459 D CB 0.580 41.362 40.800 -0.030 0.000 1.353 459 D HN -0.021 nan 8.370 nan 0.000 0.447 460 G N -0.559 107.834 108.800 -0.679 0.000 2.422 460 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 460 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 460 G C 0.956 175.536 174.900 -0.533 0.000 1.146 460 G CA 1.035 45.408 45.100 -1.211 0.000 0.769 460 G HN 0.555 nan 8.290 nan 0.000 0.547 461 D N 0.684 120.907 120.400 -0.294 0.000 2.097 461 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 461 D C 2.980 179.194 176.300 -0.143 0.000 0.984 461 D CA 1.577 55.472 54.000 -0.175 0.000 0.826 461 D CB -0.094 40.636 40.800 -0.116 0.000 0.973 461 D HN 0.412 nan 8.370 nan 0.000 0.460 462 S N -0.394 115.226 115.700 -0.132 0.000 2.402 462 S HA -0.031 4.438 4.470 -0.000 0.000 0.229 462 S C 2.221 176.776 174.600 -0.074 0.000 1.021 462 S CA 1.215 59.362 58.200 -0.089 0.000 0.974 462 S CB -0.623 62.533 63.200 -0.072 0.000 0.800 462 S HN 0.225 nan 8.310 nan 0.000 0.484 463 G N 2.001 110.732 108.800 -0.115 0.000 2.418 463 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.217 463 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.217 463 G C 1.358 176.250 174.900 -0.014 0.000 1.158 463 G CA 0.998 46.080 45.100 -0.030 0.000 0.771 463 G HN 0.469 nan 8.290 nan 0.000 0.545 464 L N 0.617 121.790 121.223 -0.082 0.000 2.056 464 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 464 L C 2.727 179.586 176.870 -0.019 0.000 1.078 464 L CA 2.139 56.955 54.840 -0.040 0.000 0.749 464 L CB -0.616 41.400 42.059 -0.071 0.000 0.901 464 L HN 0.255 nan 8.230 nan 0.000 0.433 465 R N -1.025 119.453 120.500 -0.037 0.000 2.083 465 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 465 R C 2.082 178.378 176.300 -0.006 0.000 1.137 465 R CA 2.040 58.123 56.100 -0.028 0.000 0.951 465 R CB -0.406 29.869 30.300 -0.043 0.000 0.851 465 R HN 0.337 nan 8.270 nan 0.000 0.434 466 V N 1.133 121.050 119.914 0.005 0.000 2.407 466 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 466 V C 2.495 178.612 176.094 0.039 0.000 1.055 466 V CA 1.894 64.209 62.300 0.025 0.000 1.049 466 V CB -0.699 31.154 31.823 0.050 0.000 0.662 466 V HN 0.576 nan 8.190 nan 0.000 0.455 467 A N -0.257 122.595 122.820 0.054 0.000 1.877 467 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 467 A C 2.378 180.001 177.584 0.065 0.000 1.186 467 A CA 2.109 54.185 52.037 0.065 0.000 0.620 467 A CB -0.680 18.367 19.000 0.079 0.000 0.822 467 A HN 0.342 nan 8.150 nan 0.000 0.443 468 V N -0.066 119.882 119.914 0.056 0.000 2.427 468 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 468 V C 2.485 178.639 176.094 0.100 0.000 1.051 468 V CA 2.269 64.614 62.300 0.075 0.000 1.048 468 V CB -0.669 31.186 31.823 0.052 0.000 0.666 468 V HN 0.780 nan 8.190 nan 0.000 0.456 469 E N 0.219 120.457 120.200 0.063 0.000 2.106 469 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 469 E C 2.227 178.900 176.600 0.123 0.000 0.984 469 E CA 1.144 57.587 56.400 0.072 0.000 0.806 469 E CB -0.200 29.505 29.700 0.008 0.000 0.750 469 E HN 0.571 nan 8.360 nan 0.000 0.458 470 A N 0.703 123.573 122.820 0.084 0.000 1.902 470 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 470 A C 2.033 179.681 177.584 0.106 0.000 1.181 470 A CA 0.930 53.014 52.037 0.077 0.000 0.623 470 A CB -0.485 18.535 19.000 0.034 0.000 0.818 470 A HN 0.293 nan 8.150 nan 0.000 0.443 471 L N -1.792 119.498 121.223 0.111 0.000 2.046 471 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 471 L C 2.304 179.240 176.870 0.111 0.000 1.077 471 L CA 1.834 56.736 54.840 0.105 0.000 0.747 471 L CB -1.413 40.708 42.059 0.102 0.000 0.896 471 L HN 0.607 nan 8.230 nan 0.000 0.432 472 Y N 0.521 120.839 120.300 0.030 0.000 2.145 472 Y HA -0.270 4.279 4.550 -0.000 0.000 0.286 472 Y C 2.421 178.322 175.900 0.003 0.000 1.145 472 Y CA 1.931 60.042 58.100 0.018 0.000 1.148 472 Y CB -0.060 38.413 38.460 0.021 0.000 0.981 472 Y HN 0.255 nan 8.280 nan 0.000 0.507 473 D N -0.075 120.436 120.400 0.185 0.000 2.144 473 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 473 D C 2.232 178.526 176.300 -0.010 0.000 0.984 473 D CA 1.306 55.358 54.000 0.087 0.000 0.834 473 D CB -0.410 40.466 40.800 0.126 0.000 0.955 473 D HN 0.501 nan 8.370 nan 0.000 0.465 474 A N 1.174 124.021 122.820 0.046 0.000 1.902 474 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 474 A C 2.333 179.878 177.584 -0.065 0.000 1.181 474 A CA 2.167 54.246 52.037 0.070 0.000 0.623 474 A CB -0.624 18.448 19.000 0.119 0.000 0.818 474 A HN 0.239 nan 8.150 nan 0.000 0.443 475 A N -0.476 122.276 122.820 -0.114 0.000 1.969 475 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 475 A C 1.826 179.258 177.584 -0.254 0.000 1.169 475 A CA 1.970 53.902 52.037 -0.174 0.000 0.635 475 A CB -0.573 18.307 19.000 -0.201 0.000 0.810 475 A HN 0.476 nan 8.150 nan 0.000 0.445 476 D N -0.199 120.011 120.400 -0.317 0.000 2.178 476 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 476 D C 0.845 176.960 176.300 -0.310 0.000 0.980 476 D CA 1.382 55.198 54.000 -0.307 0.000 0.842 476 D CB -0.025 40.621 40.800 -0.257 0.000 0.948 476 D HN 0.405 nan 8.370 nan 0.000 0.472 477 D N -0.967 119.161 120.400 -0.452 0.000 2.449 477 D HA 0.052 4.692 4.640 -0.000 0.000 0.210 477 D C -0.386 175.516 176.300 -0.664 0.000 1.094 477 D CA 0.059 53.612 54.000 -0.745 0.000 0.846 477 D CB 0.583 40.476 40.800 -1.511 0.000 1.003 477 D HN 0.182 nan 8.370 nan 0.000 0.504 478 D N -0.050 120.134 120.400 -0.359 0.000 2.505 478 D HA 0.075 4.715 4.640 -0.000 0.000 0.250 478 D C 1.123 177.381 176.300 -0.070 0.000 1.164 478 D CA -0.447 53.493 54.000 -0.100 0.000 0.870 478 D CB 1.503 42.363 40.800 0.100 0.000 1.160 478 D HN -0.191 nan 8.370 nan 0.000 0.549 479 S N 2.491 118.161 115.700 -0.051 0.000 2.474 479 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 479 S C 1.724 176.308 174.600 -0.027 0.000 0.997 479 S CA 0.624 58.796 58.200 -0.047 0.000 0.949 479 S CB -0.073 63.105 63.200 -0.037 0.000 0.766 479 S HN 0.440 nan 8.310 nan 0.000 0.517 480 A N 0.648 123.466 122.820 -0.004 0.000 2.251 480 A HA 0.343 4.663 4.320 -0.000 0.000 0.209 480 A C 0.870 178.456 177.584 0.003 0.000 1.187 480 A CA 0.232 52.272 52.037 0.005 0.000 0.823 480 A CB -0.234 18.779 19.000 0.022 0.000 0.846 480 A HN 0.446 nan 8.150 nan 0.000 0.486 481 T N 0.289 114.840 114.554 -0.006 0.000 2.797 481 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 481 T C 0.255 174.930 174.700 -0.041 0.000 0.991 481 T CA -0.034 62.061 62.100 -0.009 0.000 0.979 481 T CB 1.579 70.454 68.868 0.012 0.000 0.943 481 T HN 0.307 nan 8.240 nan 0.000 0.444 482 G N 1.432 110.209 108.800 -0.038 0.000 2.338 482 G HA2 0.563 4.523 3.960 -0.000 0.000 0.298 482 G HA3 0.563 4.523 3.960 -0.000 0.000 0.298 482 G C 0.389 175.246 174.900 -0.071 0.000 1.140 482 G CA -0.602 44.463 45.100 -0.059 0.000 0.860 482 G HN 0.865 nan 8.290 nan 0.000 0.470 483 G N 1.393 110.127 108.800 -0.109 0.000 2.547 483 G HA2 0.564 4.524 3.960 -0.000 0.000 0.291 483 G HA3 0.564 4.524 3.960 -0.000 0.000 0.291 483 G C -2.396 172.458 174.900 -0.076 0.000 1.211 483 G CA -1.096 43.932 45.100 -0.120 0.000 0.950 483 G HN 0.523 nan 8.290 nan 0.000 0.504 484 P HA 0.095 nan 4.420 nan 0.000 0.264 484 P C -0.790 176.377 177.300 -0.221 0.000 1.193 484 P CA 0.124 63.172 63.100 -0.087 0.000 0.763 484 P CB 0.704 32.510 31.700 0.176 0.000 0.810 485 D N 3.498 123.638 120.400 -0.433 0.000 2.467 485 D HA 0.097 4.737 4.640 -0.000 0.000 0.220 485 D C 0.642 176.718 176.300 -0.373 0.000 1.103 485 D CA -0.342 53.468 54.000 -0.316 0.000 0.886 485 D CB 0.487 41.140 40.800 -0.245 0.000 1.025 485 D HN -0.015 nan 8.370 nan 0.000 0.514 486 L N 3.759 124.870 121.223 -0.187 0.000 2.217 486 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 486 L C 2.362 179.210 176.870 -0.036 0.000 1.107 486 L CA 0.732 55.534 54.840 -0.064 0.000 0.783 486 L CB -0.437 41.645 42.059 0.039 0.000 0.919 486 L HN 0.335 nan 8.230 nan 0.000 0.442 487 V N -0.574 119.308 119.914 -0.053 0.000 2.307 487 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 487 V C 2.504 178.576 176.094 -0.037 0.000 1.045 487 V CA 1.662 63.942 62.300 -0.032 0.000 1.024 487 V CB -0.441 31.362 31.823 -0.033 0.000 0.651 487 V HN 0.398 nan 8.190 nan 0.000 0.449 488 R N -0.273 120.185 120.500 -0.071 0.000 2.246 488 R HA 0.214 4.553 4.340 -0.000 0.000 0.199 488 R C 1.444 177.710 176.300 -0.057 0.000 0.984 488 R CA 0.663 56.727 56.100 -0.060 0.000 1.015 488 R CB 0.095 30.351 30.300 -0.073 0.000 0.930 488 R HN 0.594 nan 8.270 nan 0.000 0.475 489 G N 2.014 110.751 108.800 -0.106 0.000 2.256 489 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.272 489 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.272 489 G C -0.138 174.701 174.900 -0.101 0.000 1.076 489 G CA -0.111 44.973 45.100 -0.027 0.000 0.882 489 G HN 0.218 nan 8.290 nan 0.000 0.497 490 I N -0.456 119.852 120.570 -0.437 0.000 2.406 490 I HA 0.713 4.883 4.170 -0.000 0.000 0.290 490 I C 0.011 175.770 176.117 -0.597 0.000 0.999 490 I CA -1.019 60.106 61.300 -0.291 0.000 1.124 490 I CB 1.260 39.160 38.000 -0.167 0.000 1.289 490 I HN 0.022 nan 8.210 nan 0.000 0.441 491 F N 5.169 125.126 119.950 0.012 0.000 2.631 491 F HA 0.592 5.118 4.527 -0.000 0.000 0.328 491 F C -2.269 173.539 175.800 0.013 0.000 1.067 491 F CA -2.487 55.524 58.000 0.018 0.000 0.969 491 F CB 0.916 39.928 39.000 0.019 0.000 1.332 491 F HN 0.183 nan 8.300 nan 0.000 0.490 492 P HA 0.092 nan 4.420 nan 0.000 0.267 492 P C -0.503 176.861 177.300 0.106 0.000 1.201 492 P CA -0.120 63.053 63.100 0.120 0.000 0.775 492 P CB 0.359 32.130 31.700 0.118 0.000 0.854 493 T N -1.179 113.408 114.554 0.055 0.000 2.943 493 T HA 0.810 5.160 4.350 -0.000 0.000 0.284 493 T C -0.555 174.162 174.700 0.028 0.000 1.015 493 T CA -0.787 61.334 62.100 0.034 0.000 1.042 493 T CB 1.482 70.349 68.868 -0.002 0.000 1.055 493 T HN 0.469 nan 8.240 nan 0.000 0.500 494 A N 1.088 123.923 122.820 0.025 0.000 2.572 494 A HA 0.732 5.052 4.320 -0.000 0.000 0.295 494 A C -1.219 176.385 177.584 0.034 0.000 1.072 494 A CA -0.810 51.247 52.037 0.033 0.000 0.691 494 A CB 1.816 20.838 19.000 0.036 0.000 1.291 494 A HN 0.900 nan 8.150 nan 0.000 0.404 495 V N 2.381 122.326 119.914 0.052 0.000 2.656 495 V HA 0.506 4.626 4.120 -0.000 0.000 0.307 495 V C -0.549 175.596 176.094 0.086 0.000 1.051 495 V CA -0.356 61.980 62.300 0.061 0.000 0.893 495 V CB 1.770 33.635 31.823 0.071 0.000 0.999 495 V HN 0.765 nan 8.190 nan 0.000 0.426 496 I N 5.266 125.885 120.570 0.081 0.000 2.441 496 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 496 I C -0.865 175.320 176.117 0.113 0.000 0.994 496 I CA -0.536 60.839 61.300 0.126 0.000 1.144 496 I CB 1.925 39.986 38.000 0.101 0.000 1.314 496 I HN 0.456 nan 8.210 nan 0.000 0.445 497 I N 5.454 126.116 120.570 0.154 0.000 2.447 497 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 497 I C -0.966 175.183 176.117 0.053 0.000 1.023 497 I CA -0.538 60.821 61.300 0.098 0.000 1.083 497 I CB 1.748 39.841 38.000 0.155 0.000 1.245 497 I HN 0.542 nan 8.210 nan 0.000 0.434 498 D N 4.766 125.098 120.400 -0.114 0.000 2.904 498 D HA 0.458 5.097 4.640 -0.000 0.000 0.290 498 D C 0.910 176.698 176.300 -0.853 0.000 1.180 498 D CA -0.482 53.264 54.000 -0.423 0.000 1.065 498 D CB 0.658 41.373 40.800 -0.141 0.000 1.386 498 D HN 0.343 nan 8.370 nan 0.000 0.599 499 A N -0.625 121.662 122.820 -0.889 0.000 2.024 499 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 499 A C 1.231 178.781 177.584 -0.058 0.000 1.164 499 A CA 1.629 53.340 52.037 -0.543 0.000 0.643 499 A CB -0.763 18.133 19.000 -0.173 0.000 0.806 499 A HN 0.507 nan 8.150 nan 0.000 0.451 500 D N -0.780 119.563 120.400 -0.094 0.000 2.340 500 D HA 0.345 4.985 4.640 -0.000 0.000 0.220 500 D C 1.114 177.325 176.300 -0.147 0.000 1.039 500 D CA 1.248 55.219 54.000 -0.048 0.000 0.866 500 D CB 0.135 40.907 40.800 -0.047 0.000 0.913 500 D HN 0.617 nan 8.370 nan 0.000 0.523 501 G N 0.411 109.057 108.800 -0.256 0.000 2.566 501 G HA2 0.099 4.058 3.960 -0.000 0.000 0.599 501 G HA3 0.099 4.058 3.960 -0.000 0.000 0.599 501 G C -0.644 174.090 174.900 -0.277 0.000 1.292 501 G CA -0.497 44.244 45.100 -0.598 0.000 0.922 501 G HN 0.348 nan 8.290 nan 0.000 0.514 502 A N -0.681 121.989 122.820 -0.250 0.000 2.328 502 A HA 0.868 5.188 4.320 -0.000 0.000 0.284 502 A C 0.622 178.172 177.584 -0.057 0.000 1.160 502 A CA 0.434 52.423 52.037 -0.080 0.000 0.818 502 A CB 0.618 19.604 19.000 -0.023 0.000 1.087 502 A HN 2.391 nan 8.150 nan 0.000 0.504 503 V N 0.134 120.038 119.914 -0.017 0.000 2.925 503 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 503 V C -0.824 175.277 176.094 0.013 0.000 1.104 503 V CA -1.172 61.123 62.300 -0.009 0.000 0.954 503 V CB 1.967 33.780 31.823 -0.017 0.000 1.022 503 V HN 0.729 nan 8.190 nan 0.000 0.427 504 D N 2.403 122.811 120.400 0.014 0.000 2.390 504 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 504 D C 0.035 176.341 176.300 0.010 0.000 1.144 504 D CA 0.249 54.260 54.000 0.019 0.000 0.880 504 D CB 1.982 42.796 40.800 0.022 0.000 1.182 504 D HN 0.547 nan 8.370 nan 0.000 0.451 505 V N 4.923 124.843 119.914 0.010 0.000 2.555 505 V HA 0.127 4.247 4.120 -0.000 0.000 0.286 505 V C -1.838 174.251 176.094 -0.008 0.000 1.044 505 V CA -1.309 60.989 62.300 -0.002 0.000 1.026 505 V CB 0.772 32.593 31.823 -0.003 0.000 0.981 505 V HN 0.415 nan 8.190 nan 0.000 0.480 506 P HA 0.060 nan 4.420 nan 0.000 0.268 506 P C 0.907 178.182 177.300 -0.042 0.000 1.204 506 P CA 0.005 63.091 63.100 -0.025 0.000 0.768 506 P CB 0.595 32.275 31.700 -0.033 0.000 0.842 507 E N 2.549 122.731 120.200 -0.030 0.000 2.114 507 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 507 E C 1.563 178.064 176.600 -0.165 0.000 1.008 507 E CA 2.050 58.419 56.400 -0.052 0.000 0.810 507 E CB -0.153 29.557 29.700 0.016 0.000 0.739 507 E HN 0.522 nan 8.360 nan 0.000 0.456 508 S N 0.254 115.877 115.700 -0.128 0.000 2.383 508 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 508 S C 2.100 176.587 174.600 -0.187 0.000 1.030 508 S CA 1.333 59.436 58.200 -0.161 0.000 1.002 508 S CB -0.396 62.749 63.200 -0.092 0.000 0.829 508 S HN 0.285 nan 8.310 nan 0.000 0.467 509 R N 0.708 121.124 120.500 -0.140 0.000 2.090 509 R HA 0.205 4.544 4.340 -0.000 0.000 0.228 509 R C 2.254 178.463 176.300 -0.152 0.000 1.110 509 R CA 1.281 57.306 56.100 -0.124 0.000 0.973 509 R CB -0.349 29.901 30.300 -0.084 0.000 0.869 509 R HN 0.515 nan 8.270 nan 0.000 0.440 510 I N 0.503 120.970 120.570 -0.171 0.000 2.315 510 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 510 I C 2.462 178.380 176.117 -0.331 0.000 1.117 510 I CA 1.130 62.331 61.300 -0.164 0.000 1.404 510 I CB -0.290 37.663 38.000 -0.078 0.000 1.071 510 I HN 0.252 nan 8.210 nan 0.000 0.419 511 A N 0.357 122.763 122.820 -0.690 0.000 1.908 511 A HA -0.283 4.036 4.320 -0.000 0.000 0.218 511 A C 2.326 179.656 177.584 -0.424 0.000 1.181 511 A CA 2.060 53.415 52.037 -1.137 0.000 0.627 511 A CB -0.663 17.567 19.000 -1.284 0.000 0.818 511 A HN 0.512 nan 8.150 nan 0.000 0.445 512 E N -0.666 119.368 120.200 -0.277 0.000 2.051 512 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 512 E C 1.829 178.364 176.600 -0.108 0.000 0.991 512 E CA 1.195 57.506 56.400 -0.149 0.000 0.799 512 E CB -0.166 29.461 29.700 -0.121 0.000 0.748 512 E HN 0.350 nan 8.360 nan 0.000 0.449 513 L N 1.051 122.208 121.223 -0.109 0.000 2.012 513 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 513 L C 2.513 179.348 176.870 -0.059 0.000 1.073 513 L CA 2.060 56.855 54.840 -0.075 0.000 0.748 513 L CB -1.428 40.595 42.059 -0.061 0.000 0.891 513 L HN 0.238 nan 8.230 nan 0.000 0.431 514 A N -0.814 121.991 122.820 -0.025 0.000 1.883 514 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 514 A C 2.496 180.090 177.584 0.017 0.000 1.186 514 A CA 1.804 53.877 52.037 0.059 0.000 0.624 514 A CB -0.480 18.684 19.000 0.273 0.000 0.822 514 A HN 0.356 nan 8.150 nan 0.000 0.444 515 R N -0.672 119.838 120.500 0.017 0.000 2.081 515 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 515 R C 2.501 178.780 176.300 -0.036 0.000 1.131 515 R CA 1.232 57.339 56.100 0.011 0.000 0.960 515 R CB -0.454 29.852 30.300 0.010 0.000 0.856 515 R HN 0.529 nan 8.270 nan 0.000 0.436 516 A N 1.110 123.897 122.820 -0.056 0.000 1.877 516 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 516 A C 2.138 179.661 177.584 -0.103 0.000 1.186 516 A CA 1.341 53.337 52.037 -0.068 0.000 0.620 516 A CB -0.547 18.414 19.000 -0.066 0.000 0.822 516 A HN 0.199 nan 8.150 nan 0.000 0.443 517 I N -0.322 120.157 120.570 -0.152 0.000 2.163 517 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 517 I C 2.364 178.297 176.117 -0.306 0.000 1.085 517 I CA 1.537 62.678 61.300 -0.266 0.000 1.347 517 I CB -0.372 37.379 38.000 -0.415 0.000 1.044 517 I HN 0.323 nan 8.210 nan 0.000 0.408 518 I N 0.500 120.916 120.570 -0.257 0.000 2.163 518 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 518 I C 2.507 178.585 176.117 -0.065 0.000 1.085 518 I CA 1.635 62.855 61.300 -0.134 0.000 1.347 518 I CB -0.420 37.577 38.000 -0.005 0.000 1.044 518 I HN 0.251 nan 8.210 nan 0.000 0.408 519 E N 0.161 120.330 120.200 -0.052 0.000 2.085 519 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 519 E C 2.255 178.831 176.600 -0.040 0.000 0.994 519 E CA 1.655 58.035 56.400 -0.033 0.000 0.801 519 E CB -0.167 29.516 29.700 -0.028 0.000 0.743 519 E HN 0.358 nan 8.360 nan 0.000 0.453 520 S N 0.444 116.107 115.700 -0.061 0.000 2.400 520 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 520 S C 1.779 176.351 174.600 -0.045 0.000 1.025 520 S CA 1.092 59.259 58.200 -0.056 0.000 0.993 520 S CB -0.045 63.111 63.200 -0.073 0.000 0.808 520 S HN 0.166 nan 8.310 nan 0.000 0.478 521 R N 0.216 120.684 120.500 -0.054 0.000 2.280 521 R HA 0.255 4.595 4.340 -0.000 0.000 0.195 521 R C 2.309 178.609 176.300 0.001 0.000 0.935 521 R CA 0.690 56.776 56.100 -0.022 0.000 1.033 521 R CB -0.154 30.137 30.300 -0.015 0.000 0.964 521 R HN 0.355 nan 8.270 nan 0.000 0.489 522 S N -0.283 115.415 115.700 -0.003 0.000 2.348 522 S HA 0.041 4.511 4.470 -0.000 0.000 0.219 522 S C 1.510 176.111 174.600 0.001 0.000 1.033 522 S CA 1.422 59.625 58.200 0.006 0.000 0.974 522 S CB 0.223 63.427 63.200 0.006 0.000 0.868 522 S HN 0.619 nan 8.310 nan 0.000 0.459 523 G N 0.357 109.154 108.800 -0.005 0.000 2.318 523 G HA2 0.057 4.017 3.960 -0.000 0.000 0.172 523 G HA3 0.057 4.017 3.960 -0.000 0.000 0.172 523 G C 0.203 175.099 174.900 -0.007 0.000 1.002 523 G CA -0.034 45.063 45.100 -0.006 0.000 0.697 523 G HN 0.753 nan 8.290 nan 0.000 0.483 524 A N 0.000 122.816 122.820 -0.007 0.000 2.254 524 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 524 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 524 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 524 A HN 0.000 nan 8.150 nan 0.000 0.486