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 2fhg_1_H 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 RS 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 0.000 174.736 174.700 0.061 0.000 1.109 301 T CA 0.000 62.129 62.100 0.048 0.000 1.349 301 T CB 0.000 68.899 68.868 0.052 0.000 0.612 302 T N 3.093 117.685 114.554 0.064 0.000 3.237 302 T HA 0.526 4.876 4.350 0.000 0.000 0.319 302 T C -0.968 173.778 174.700 0.077 0.000 1.037 302 T CA -0.669 61.477 62.100 0.076 0.000 1.048 302 T CB 0.686 69.604 68.868 0.085 0.000 1.081 302 T HN 0.453 nan 8.240 nan 0.000 0.455 303 I N 2.943 123.562 120.570 0.081 0.000 2.493 303 I HA 0.757 4.927 4.170 0.000 0.000 0.298 303 I C -0.301 175.870 176.117 0.090 0.000 0.998 303 I CA -1.165 60.187 61.300 0.087 0.000 1.137 303 I CB 1.732 39.788 38.000 0.093 0.000 1.310 303 I HN 0.385 nan 8.210 nan 0.000 0.445 304 V N 4.315 124.289 119.914 0.099 0.000 2.808 304 V HA 0.869 4.989 4.120 0.000 0.000 0.308 304 V C -0.972 175.194 176.094 0.121 0.000 1.099 304 V CA -0.305 62.059 62.300 0.107 0.000 0.920 304 V CB 2.004 33.897 31.823 0.116 0.000 1.014 304 V HN 0.966 nan 8.190 nan 0.000 0.425 305 A N 6.561 129.457 122.820 0.127 0.000 2.365 305 A HA 0.942 5.263 4.320 0.000 0.000 0.318 305 A C -1.479 176.204 177.584 0.164 0.000 1.091 305 A CA -0.623 51.501 52.037 0.144 0.000 0.763 305 A CB 1.598 20.683 19.000 0.141 0.000 1.248 305 A HN 0.892 nan 8.150 nan 0.000 0.442 306 L N 1.203 122.543 121.223 0.194 0.000 2.381 306 L HA 0.559 4.900 4.340 0.000 0.000 0.268 306 L C -0.209 176.818 176.870 0.262 0.000 0.997 306 L CA -0.612 54.372 54.840 0.240 0.000 0.818 306 L CB 2.421 44.648 42.059 0.279 0.000 1.310 306 L HN 0.792 nan 8.230 nan 0.000 0.416 307 K N 2.665 123.230 120.400 0.274 0.000 2.307 307 K HA 0.475 4.795 4.320 0.000 0.000 0.263 307 K C -1.513 175.264 176.600 0.295 0.000 0.973 307 K CA -0.487 55.920 56.287 0.200 0.000 0.846 307 K CB 1.196 33.784 32.500 0.147 0.000 1.100 307 K HN 0.431 nan 8.250 nan 0.000 0.438 308 Y N 2.051 122.436 120.300 0.141 0.000 2.633 308 Y HA 0.540 5.090 4.550 0.001 0.000 0.339 308 Y C -2.065 173.876 175.900 0.069 0.000 1.045 308 Y CA -2.572 55.576 58.100 0.080 0.000 1.098 308 Y CB 0.534 39.027 38.460 0.056 0.000 1.296 308 Y HN 0.407 nan 8.280 nan 0.000 0.494 309 P HA -0.238 nan 4.420 nan 0.000 0.216 309 P C 1.539 178.836 177.300 -0.004 0.000 1.167 309 P CA 2.989 66.134 63.100 0.075 0.000 0.914 309 P CB -0.469 31.312 31.700 0.136 0.000 0.793 310 G N -0.921 107.926 108.800 0.078 0.000 2.459 310 G HA2 0.085 4.046 3.960 0.000 0.000 0.217 310 G HA3 0.085 4.046 3.960 0.000 0.000 0.217 310 G C 0.972 175.778 174.900 -0.157 0.000 1.183 310 G CA 1.429 46.558 45.100 0.049 0.000 0.776 310 G HN 0.679 nan 8.290 nan 0.000 0.552 311 G N -1.701 106.591 108.800 -0.846 0.000 2.619 311 G HA2 0.494 4.454 3.960 0.000 0.000 0.146 311 G HA3 0.494 4.454 3.960 0.000 0.000 0.146 311 G C -1.318 173.185 174.900 -0.662 0.000 1.192 311 G CA 0.335 45.207 45.100 -0.378 0.000 1.063 311 G HN 1.048 nan 8.290 nan 0.000 0.538 312 V N -1.794 118.018 119.914 -0.170 0.000 2.823 312 V HA 0.892 5.012 4.120 0.000 0.000 0.312 312 V C -0.619 175.635 176.094 0.266 0.000 1.072 312 V CA -1.007 61.328 62.300 0.058 0.000 0.937 312 V CB 1.311 33.191 31.823 0.094 0.000 1.013 312 V HN 1.289 nan 8.190 nan 0.000 0.430 313 V N 4.997 125.098 119.914 0.312 0.000 2.680 313 V HA 0.847 4.967 4.120 0.000 0.000 0.309 313 V C -0.576 175.628 176.094 0.184 0.000 1.052 313 V CA -0.617 61.831 62.300 0.247 0.000 0.908 313 V CB 1.889 33.850 31.823 0.230 0.000 1.001 313 V HN 1.194 nan 8.190 nan 0.000 0.431 314 M N 6.236 125.923 119.600 0.145 0.000 2.378 314 M HA 0.883 5.363 4.480 0.000 0.000 0.289 314 M C -1.374 174.987 176.300 0.101 0.000 1.136 314 M CA -0.294 55.083 55.300 0.128 0.000 0.917 314 M CB 1.998 34.676 32.600 0.131 0.000 1.669 314 M HN 0.964 nan 8.290 nan 0.000 0.461 315 A N 2.891 125.769 122.820 0.097 0.000 2.517 315 A HA 0.907 5.227 4.320 0.000 0.000 0.297 315 A C -0.993 176.639 177.584 0.080 0.000 1.050 315 A CA -0.306 51.779 52.037 0.079 0.000 0.694 315 A CB 1.748 20.796 19.000 0.080 0.000 1.277 315 A HN 1.062 nan 8.150 nan 0.000 0.400 316 G N 1.005 109.843 108.800 0.064 0.000 2.667 316 G HA2 0.569 4.529 3.960 0.000 0.000 0.298 316 G HA3 0.569 4.529 3.960 0.000 0.000 0.298 316 G C -0.617 174.315 174.900 0.053 0.000 1.377 316 G CA -0.062 45.077 45.100 0.064 0.000 0.964 316 G HN 1.063 nan 8.290 nan 0.000 0.493 317 D N -0.690 119.743 120.400 0.055 0.000 2.273 317 D HA 0.177 4.817 4.640 0.000 0.000 0.247 317 D C 0.981 177.297 176.300 0.028 0.000 1.313 317 D CA -0.206 53.821 54.000 0.045 0.000 0.974 317 D CB 0.560 41.382 40.800 0.037 0.000 1.157 317 D HN 0.457 nan 8.370 nan 0.000 0.533 318 R N -1.524 118.985 120.500 0.016 0.000 2.549 318 R HA 0.238 4.578 4.340 0.000 0.000 0.399 318 R C 0.145 176.446 176.300 0.001 0.000 0.964 318 R CA -0.698 55.406 56.100 0.006 0.000 1.173 318 R CB -0.293 30.007 30.300 -0.001 0.000 1.535 318 R HN 0.302 nan 8.270 nan 0.000 0.551 319 R N 1.746 122.246 120.500 0.001 0.000 2.694 319 R HA 0.197 4.537 4.340 0.000 0.000 0.268 319 R C -0.674 175.629 176.300 0.005 0.000 1.061 319 R CA 0.360 56.458 56.100 -0.004 0.000 1.133 319 R CB 0.830 31.125 30.300 -0.009 0.000 1.020 319 R HN 0.102 nan 8.270 nan 0.000 0.475 320 S N 1.796 117.497 115.700 0.002 0.000 2.776 320 S HA 0.247 4.717 4.470 0.000 0.000 0.284 320 S C -1.290 173.312 174.600 0.002 0.000 1.160 320 S CA -0.609 57.595 58.200 0.007 0.000 1.051 320 S CB 1.164 64.369 63.200 0.008 0.000 1.037 320 S HN 0.695 nan 8.310 nan 0.000 0.485 321 T N 3.294 117.851 114.554 0.004 0.000 2.867 321 T HA 0.525 4.875 4.350 0.000 0.000 0.282 321 T C -0.865 173.837 174.700 0.003 0.000 1.000 321 T CA -0.327 61.775 62.100 0.002 0.000 1.042 321 T CB 1.290 70.160 68.868 0.003 0.000 0.973 321 T HN 0.736 nan 8.240 nan 0.000 0.465 322 Q N 3.732 123.532 119.800 0.000 0.000 2.533 322 Q HA 0.505 4.845 4.340 0.000 0.000 0.251 322 Q C 0.348 176.348 176.000 -0.001 0.000 0.966 322 Q CA 0.009 55.812 55.803 0.000 0.000 0.714 322 Q CB 0.418 29.155 28.738 -0.001 0.000 1.284 322 Q HN 1.199 nan 8.270 nan 0.000 0.478 323 G N 3.909 112.710 108.800 0.001 0.000 2.509 323 G HA2 -0.358 3.603 3.960 0.000 0.000 0.259 323 G HA3 -0.358 3.603 3.960 0.000 0.000 0.259 323 G C -0.160 174.740 174.900 0.000 0.000 1.169 323 G CA 0.086 45.187 45.100 0.001 0.000 0.953 323 G HN 0.893 nan 8.290 nan 0.000 0.563 324 N N -0.253 118.446 118.700 -0.001 0.000 2.538 324 N HA 0.470 5.210 4.740 0.000 0.000 0.291 324 N C 0.254 175.760 175.510 -0.006 0.000 1.323 324 N CA -0.123 52.925 53.050 -0.004 0.000 0.934 324 N CB 0.575 39.060 38.487 -0.004 0.000 1.255 324 N HN 0.691 nan 8.380 nan 0.000 0.509 325 M N 1.543 121.140 119.600 -0.006 0.000 2.263 325 M HA 0.376 4.857 4.480 0.000 0.000 0.295 325 M C -1.532 174.763 176.300 -0.008 0.000 1.028 325 M CA -0.759 54.537 55.300 -0.007 0.000 0.921 325 M CB 1.744 34.341 32.600 -0.006 0.000 1.601 325 M HN -0.007 nan 8.290 nan 0.000 0.440 326 I N 3.826 124.389 120.570 -0.011 0.000 2.648 326 I HA 0.015 4.185 4.170 0.000 0.000 0.284 326 I C 0.969 177.080 176.117 -0.009 0.000 1.153 326 I CA 0.859 62.152 61.300 -0.011 0.000 1.426 326 I CB 1.250 39.241 38.000 -0.016 0.000 1.381 326 I HN 0.826 nan 8.210 nan 0.000 0.571 327 S N 2.446 118.142 115.700 -0.007 0.000 2.960 327 S HA 0.608 5.079 4.470 0.000 0.000 0.256 327 S C 0.119 174.717 174.600 -0.003 0.000 1.017 327 S CA 0.004 58.201 58.200 -0.005 0.000 1.144 327 S CB 0.215 63.414 63.200 -0.003 0.000 1.109 327 S HN 0.967 nan 8.310 nan 0.000 0.638 328 G N 1.491 110.288 108.800 -0.005 0.000 2.556 328 G HA2 0.530 4.491 3.960 0.000 0.000 0.294 328 G HA3 0.530 4.491 3.960 0.000 0.000 0.294 328 G C -0.630 174.263 174.900 -0.010 0.000 1.516 328 G CA -0.993 44.104 45.100 -0.004 0.000 0.824 328 G HN 0.240 nan 8.290 nan 0.000 0.535 329 R N -0.148 120.344 120.500 -0.014 0.000 2.504 329 R HA 0.279 4.619 4.340 0.000 0.000 0.396 329 R C -0.507 175.778 176.300 -0.025 0.000 0.896 329 R CA 0.053 56.138 56.100 -0.024 0.000 1.152 329 R CB 0.724 31.004 30.300 -0.034 0.000 1.681 329 R HN 0.476 nan 8.270 nan 0.000 0.537 330 D N 0.197 120.589 120.400 -0.012 0.000 2.615 330 D HA 0.047 4.688 4.640 0.000 0.000 0.274 330 D C -0.090 176.209 176.300 -0.003 0.000 1.512 330 D CA -0.236 53.758 54.000 -0.009 0.000 0.803 330 D CB 0.191 40.987 40.800 -0.007 0.000 1.182 330 D HN -0.071 nan 8.370 nan 0.000 0.473 331 V N 1.774 121.689 119.914 0.002 0.000 2.521 331 V HA 0.161 4.282 4.120 0.000 0.000 0.286 331 V C 1.002 177.088 176.094 -0.013 0.000 1.034 331 V CA -0.364 61.942 62.300 0.010 0.000 1.045 331 V CB 0.687 32.526 31.823 0.026 0.000 0.974 331 V HN 0.046 nan 8.190 nan 0.000 0.480 332 R N 4.590 125.064 120.500 -0.043 0.000 2.291 332 R HA 0.179 4.519 4.340 0.000 0.000 0.333 332 R C 0.567 176.758 176.300 -0.181 0.000 1.082 332 R CA -0.043 55.950 56.100 -0.179 0.000 0.948 332 R CB 0.424 30.525 30.300 -0.331 0.000 1.009 332 R HN 0.693 nan 8.270 nan 0.000 0.460 333 K N 0.713 121.048 120.400 -0.109 0.000 2.352 333 K HA 0.125 4.445 4.320 0.000 0.000 0.194 333 K C 0.399 177.019 176.600 0.035 0.000 1.038 333 K CA 0.385 56.687 56.287 0.025 0.000 1.023 333 K CB 0.795 33.330 32.500 0.058 0.000 0.840 333 K HN 0.157 nan 8.250 nan 0.000 0.519 334 V N 1.614 121.447 119.914 -0.136 0.000 2.459 334 V HA 0.334 4.454 4.120 0.000 0.000 0.295 334 V C -1.085 174.875 176.094 -0.222 0.000 1.029 334 V CA -0.856 61.420 62.300 -0.040 0.000 0.874 334 V CB 0.836 32.661 31.823 0.003 0.000 0.985 334 V HN 0.025 nan 8.190 nan 0.000 0.438 335 Y N 3.144 123.485 120.300 0.069 0.000 2.512 335 Y HA 0.594 5.145 4.550 0.001 0.000 0.348 335 Y C 0.109 176.042 175.900 0.056 0.000 0.990 335 Y CA -0.900 57.235 58.100 0.058 0.000 1.033 335 Y CB 1.898 40.396 38.460 0.063 0.000 1.259 335 Y HN 0.445 nan 8.280 nan 0.000 0.461 336 I N 2.660 123.343 120.570 0.188 0.000 2.396 336 I HA 0.092 4.262 4.170 0.000 0.000 0.289 336 I C 0.517 176.691 176.117 0.095 0.000 1.056 336 I CA 0.220 61.587 61.300 0.112 0.000 1.365 336 I CB 1.161 39.195 38.000 0.056 0.000 1.407 336 I HN 0.827 nan 8.210 nan 0.000 0.509 337 T N 3.459 118.049 114.554 0.060 0.000 2.852 337 T HA -0.002 4.348 4.350 0.000 0.000 0.256 337 T C 0.302 174.950 174.700 -0.086 0.000 1.038 337 T CA 0.587 62.661 62.100 -0.043 0.000 1.141 337 T CB -0.075 68.711 68.868 -0.135 0.000 0.869 337 T HN 0.823 nan 8.240 nan 0.000 0.439 338 D N -0.403 119.969 120.400 -0.047 0.000 2.825 338 D HA 0.157 4.798 4.640 0.000 0.000 0.327 338 D C -0.116 176.163 176.300 -0.035 0.000 1.277 338 D CA -0.591 53.387 54.000 -0.036 0.000 0.950 338 D CB 0.158 40.938 40.800 -0.034 0.000 1.438 338 D HN -0.226 nan 8.370 nan 0.000 0.526 339 D N -0.825 119.531 120.400 -0.072 0.000 2.200 339 D HA -0.214 4.426 4.640 0.000 0.000 0.192 339 D C 0.557 176.586 176.300 -0.453 0.000 1.008 339 D CA 1.848 55.688 54.000 -0.266 0.000 0.872 339 D CB -0.050 40.572 40.800 -0.295 0.000 0.923 339 D HN 0.435 nan 8.370 nan 0.000 0.447 340 Y N -0.671 119.656 120.300 0.045 0.000 2.682 340 Y HA 0.227 4.778 4.550 0.000 0.000 0.251 340 Y C 0.036 176.011 175.900 0.124 0.000 1.172 340 Y CA -0.211 57.937 58.100 0.079 0.000 1.186 340 Y CB 1.042 39.563 38.460 0.102 0.000 1.216 340 Y HN -0.282 nan 8.280 nan 0.000 0.540 341 T N 0.683 115.353 114.554 0.194 0.000 2.928 341 T HA 0.790 5.141 4.350 0.000 0.000 0.296 341 T C -0.545 174.243 174.700 0.146 0.000 1.000 341 T CA -0.709 61.515 62.100 0.207 0.000 0.989 341 T CB 1.661 70.637 68.868 0.180 0.000 1.005 341 T HN 0.128 nan 8.240 nan 0.000 0.442 342 A N 1.999 124.925 122.820 0.175 0.000 2.374 342 A HA 0.908 5.228 4.320 0.000 0.000 0.317 342 A C -0.181 177.519 177.584 0.193 0.000 1.094 342 A CA -0.888 51.247 52.037 0.162 0.000 0.765 342 A CB 1.865 20.948 19.000 0.139 0.000 1.268 342 A HN 0.711 nan 8.150 nan 0.000 0.438 343 T N 0.799 115.476 114.554 0.205 0.000 2.881 343 T HA 0.622 4.972 4.350 0.000 0.000 0.291 343 T C -0.032 174.797 174.700 0.216 0.000 0.990 343 T CA 0.242 62.463 62.100 0.201 0.000 0.976 343 T CB 0.779 69.775 68.868 0.214 0.000 0.970 343 T HN 1.350 nan 8.240 nan 0.000 0.438 344 G N 3.590 112.493 108.800 0.173 0.000 2.400 344 G HA2 0.687 4.647 3.960 0.000 0.000 0.333 344 G HA3 0.687 4.647 3.960 0.000 0.000 0.333 344 G C -1.006 173.984 174.900 0.150 0.000 1.143 344 G CA -0.833 44.370 45.100 0.173 0.000 0.914 344 G HN 0.818 nan 8.290 nan 0.000 0.480 345 I N -0.223 120.448 120.570 0.168 0.000 2.534 345 I HA 0.747 4.917 4.170 0.000 0.000 0.288 345 I C 0.127 176.323 176.117 0.131 0.000 1.077 345 I CA -1.597 59.795 61.300 0.152 0.000 1.051 345 I CB 1.469 39.585 38.000 0.193 0.000 1.234 345 I HN 0.647 nan 8.210 nan 0.000 0.425 346 A N 3.463 126.349 122.820 0.110 0.000 2.282 346 A HA 1.061 5.381 4.320 0.000 0.000 0.324 346 A C 0.557 178.185 177.584 0.073 0.000 1.119 346 A CA -0.177 51.912 52.037 0.086 0.000 0.880 346 A CB 0.523 19.569 19.000 0.078 0.000 1.294 346 A HN 2.153 nan 8.150 nan 0.000 0.493 347 G N -1.025 107.807 108.800 0.054 0.000 2.615 347 G HA2 0.034 3.994 3.960 0.000 0.000 0.218 347 G HA3 0.034 3.994 3.960 0.000 0.000 0.218 347 G C 0.056 174.967 174.900 0.019 0.000 1.339 347 G CA -0.250 44.872 45.100 0.036 0.000 0.884 347 G HN 1.647 nan 8.290 nan 0.000 0.559 348 T N 1.323 115.876 114.554 -0.002 0.000 2.765 348 T HA 0.336 4.686 4.350 0.000 0.000 0.275 348 T C 1.843 176.526 174.700 -0.028 0.000 1.007 348 T CA 1.260 63.347 62.100 -0.022 0.000 1.175 348 T CB 0.811 69.651 68.868 -0.046 0.000 0.993 348 T HN 1.861 nan 8.240 nan 0.000 0.510 349 A N 3.866 126.678 122.820 -0.013 0.000 1.969 349 A HA 0.110 4.430 4.320 0.000 0.000 0.218 349 A C 2.542 180.111 177.584 -0.025 0.000 1.169 349 A CA 1.435 53.472 52.037 0.000 0.000 0.635 349 A CB -0.832 18.177 19.000 0.014 0.000 0.810 349 A HN 0.955 nan 8.150 nan 0.000 0.445 350 A N -0.335 122.456 122.820 -0.048 0.000 1.902 350 A HA -0.031 4.290 4.320 0.000 0.000 0.217 350 A C 2.151 179.657 177.584 -0.130 0.000 1.181 350 A CA 1.960 53.954 52.037 -0.072 0.000 0.623 350 A CB -0.860 18.099 19.000 -0.069 0.000 0.818 350 A HN 0.520 nan 8.150 nan 0.000 0.443 351 V N -0.443 119.359 119.914 -0.187 0.000 2.591 351 V HA -0.078 4.043 4.120 0.000 0.000 0.249 351 V C 2.871 178.751 176.094 -0.357 0.000 1.053 351 V CA 1.299 63.376 62.300 -0.371 0.000 1.068 351 V CB -1.443 30.094 31.823 -0.477 0.000 0.689 351 V HN 0.591 nan 8.190 nan 0.000 0.462 352 A N 1.119 123.850 122.820 -0.148 0.000 1.849 352 A HA -0.190 4.130 4.320 0.000 0.000 0.217 352 A C 2.352 179.915 177.584 -0.035 0.000 1.202 352 A CA 2.560 54.587 52.037 -0.015 0.000 0.629 352 A CB -0.982 18.053 19.000 0.059 0.000 0.834 352 A HN 0.361 nan 8.150 nan 0.000 0.447 353 V N 0.395 120.277 119.914 -0.053 0.000 2.594 353 V HA -0.248 3.872 4.120 0.000 0.000 0.253 353 V C 2.460 178.448 176.094 -0.178 0.000 1.069 353 V CA 2.234 64.444 62.300 -0.150 0.000 1.082 353 V CB -0.956 30.846 31.823 -0.035 0.000 0.680 353 V HN 0.762 nan 8.190 nan 0.000 0.469 354 E N -0.029 120.092 120.200 -0.132 0.000 2.047 354 E HA -0.192 4.158 4.350 0.000 0.000 0.191 354 E C 2.193 178.783 176.600 -0.017 0.000 0.987 354 E CA 1.234 57.568 56.400 -0.110 0.000 0.799 354 E CB -0.131 29.473 29.700 -0.159 0.000 0.752 354 E HN 0.457 nan 8.360 nan 0.000 0.449 355 F N 1.358 121.245 119.950 -0.104 0.000 2.046 355 F HA -0.178 4.349 4.527 0.000 0.000 0.297 355 F C 2.581 178.332 175.800 -0.082 0.000 1.123 355 F CA 1.197 59.137 58.000 -0.100 0.000 1.199 355 F CB -1.405 37.523 39.000 -0.120 0.000 0.972 355 F HN 0.132 nan 8.300 nan 0.000 0.474 356 A N -0.004 122.851 122.820 0.059 0.000 1.859 356 A HA -0.288 4.032 4.320 0.000 0.000 0.217 356 A C 2.439 179.966 177.584 -0.094 0.000 1.198 356 A CA 2.321 54.303 52.037 -0.091 0.000 0.629 356 A CB -1.021 17.644 19.000 -0.559 0.000 0.830 356 A HN 0.369 nan 8.150 nan 0.000 0.446 357 R N -0.688 119.706 120.500 -0.178 0.000 2.080 357 R HA -0.162 4.178 4.340 0.000 0.000 0.236 357 R C 2.159 178.449 176.300 -0.018 0.000 1.137 357 R CA 1.970 58.007 56.100 -0.106 0.000 0.943 357 R CB -0.541 29.691 30.300 -0.113 0.000 0.846 357 R HN 0.461 nan 8.270 nan 0.000 0.431 358 L N 0.323 121.562 121.223 0.027 0.000 2.017 358 L HA -0.194 4.146 4.340 0.000 0.000 0.208 358 L C 2.217 179.153 176.870 0.110 0.000 1.073 358 L CA 1.853 56.729 54.840 0.060 0.000 0.745 358 L CB -1.114 40.996 42.059 0.084 0.000 0.894 358 L HN 0.275 nan 8.230 nan 0.000 0.432 359 Y N 1.080 121.366 120.300 -0.022 0.000 2.014 359 Y HA -0.349 4.202 4.550 0.000 0.000 0.272 359 Y C 2.524 178.407 175.900 -0.029 0.000 1.164 359 Y CA 1.879 59.947 58.100 -0.053 0.000 1.114 359 Y CB -1.293 37.106 38.460 -0.102 0.000 0.961 359 Y HN 0.318 nan 8.280 nan 0.000 0.489 360 A N -0.435 122.306 122.820 -0.132 0.000 1.940 360 A HA -0.265 4.055 4.320 0.000 0.000 0.221 360 A C 2.445 179.967 177.584 -0.102 0.000 1.190 360 A CA 2.888 54.808 52.037 -0.195 0.000 0.647 360 A CB -1.471 17.474 19.000 -0.091 0.000 0.821 360 A HN 0.393 nan 8.150 nan 0.000 0.457 361 V N -0.481 119.413 119.914 -0.033 0.000 2.358 361 V HA -0.227 3.893 4.120 0.000 0.000 0.246 361 V C 2.461 178.579 176.094 0.040 0.000 1.047 361 V CA 2.118 64.418 62.300 0.000 0.000 1.035 361 V CB -0.716 31.102 31.823 -0.008 0.000 0.658 361 V HN 0.718 nan 8.190 nan 0.000 0.452 362 E N 0.133 120.362 120.200 0.048 0.000 2.077 362 E HA -0.190 4.160 4.350 0.000 0.000 0.193 362 E C 2.284 178.959 176.600 0.126 0.000 0.989 362 E CA 1.255 57.727 56.400 0.119 0.000 0.800 362 E CB -0.078 29.704 29.700 0.138 0.000 0.746 362 E HN 0.532 nan 8.360 nan 0.000 0.452 363 L N 0.654 121.867 121.223 -0.018 0.000 1.970 363 L HA -0.233 4.107 4.340 0.000 0.000 0.212 363 L C 2.765 179.669 176.870 0.057 0.000 1.071 363 L CA 1.855 56.669 54.840 -0.044 0.000 0.751 363 L CB -0.583 41.331 42.059 -0.243 0.000 0.889 363 L HN 0.275 nan 8.230 nan 0.000 0.432 364 E N -0.825 119.395 120.200 0.033 0.000 2.153 364 E HA -0.296 4.054 4.350 0.000 0.000 0.194 364 E C 2.170 178.835 176.600 0.109 0.000 0.988 364 E CA 1.109 57.545 56.400 0.060 0.000 0.811 364 E CB -0.112 29.608 29.700 0.033 0.000 0.746 364 E HN 0.516 nan 8.360 nan 0.000 0.466 365 H N -0.876 118.218 119.070 0.039 0.000 2.353 365 H HA -0.204 4.352 4.556 0.000 0.000 0.300 365 H C 1.954 177.323 175.328 0.068 0.000 1.090 365 H CA 1.788 57.862 56.048 0.044 0.000 1.327 365 H CB -0.185 29.607 29.762 0.048 0.000 1.383 365 H HN 0.322 nan 8.280 nan 0.000 0.508 366 Y N 1.677 121.924 120.300 -0.088 0.000 2.128 366 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 366 Y C 2.798 178.636 175.900 -0.103 0.000 1.154 366 Y CA 2.191 60.211 58.100 -0.133 0.000 1.149 366 Y CB -0.345 38.088 38.460 -0.044 0.000 0.976 366 Y HN 0.326 nan 8.280 nan 0.000 0.505 367 E N 0.191 120.426 120.200 0.058 0.000 2.038 367 E HA -0.260 4.090 4.350 0.000 0.000 0.195 367 E C 2.129 178.670 176.600 -0.098 0.000 1.000 367 E CA 1.661 58.059 56.400 -0.004 0.000 0.803 367 E CB -0.134 29.604 29.700 0.064 0.000 0.750 367 E HN 0.466 nan 8.360 nan 0.000 0.448 368 K N 0.048 120.403 120.400 -0.075 0.000 2.152 368 K HA -0.152 4.169 4.320 0.000 0.000 0.206 368 K C 2.234 178.747 176.600 -0.144 0.000 1.048 368 K CA 1.025 57.266 56.287 -0.078 0.000 0.933 368 K CB -0.040 32.444 32.500 -0.028 0.000 0.721 368 K HN 0.244 nan 8.250 nan 0.000 0.447 369 L N 0.465 121.535 121.223 -0.256 0.000 2.071 369 L HA -0.101 4.240 4.340 0.000 0.000 0.201 369 L C 1.966 178.654 176.870 -0.304 0.000 1.076 369 L CA 0.914 55.578 54.840 -0.294 0.000 0.755 369 L CB -0.033 41.779 42.059 -0.412 0.000 0.915 369 L HN 0.062 nan 8.230 nan 0.000 0.445 370 E N -0.281 119.636 120.200 -0.473 0.000 2.478 370 E HA 0.069 4.419 4.350 0.000 0.000 0.194 370 E C 1.463 177.918 176.600 -0.242 0.000 1.045 370 E CA 0.754 56.898 56.400 -0.425 0.000 0.868 370 E CB 0.439 29.685 29.700 -0.757 0.000 0.885 370 E HN 0.495 nan 8.360 nan 0.000 0.505 371 G N 0.374 109.059 108.800 -0.193 0.000 2.176 371 G HA2 -0.263 3.698 3.960 0.000 0.000 0.253 371 G HA3 -0.263 3.698 3.960 0.000 0.000 0.253 371 G C 0.231 175.110 174.900 -0.035 0.000 0.979 371 G CA 0.435 45.482 45.100 -0.088 0.000 0.641 371 G HN 0.161 nan 8.290 nan 0.000 0.530 372 V N 1.689 121.587 119.914 -0.025 0.000 2.808 372 V HA 0.582 4.702 4.120 0.000 0.000 0.308 372 V C -2.095 174.096 176.094 0.161 0.000 1.099 372 V CA -1.430 60.912 62.300 0.070 0.000 0.920 372 V CB 2.636 34.515 31.823 0.093 0.000 1.014 372 V HN 0.127 nan 8.190 nan 0.000 0.425 373 P HA 0.187 nan 4.420 nan 0.000 0.269 373 P C -0.242 177.186 177.300 0.214 0.000 1.215 373 P CA -0.111 63.108 63.100 0.198 0.000 0.780 373 P CB 0.851 32.626 31.700 0.126 0.000 0.898 374 L N 1.056 122.346 121.223 0.111 0.000 2.482 374 L HA 0.063 4.404 4.340 0.000 0.000 0.273 374 L C 1.246 178.117 176.870 0.001 0.000 1.228 374 L CA 0.091 54.878 54.840 -0.089 0.000 0.827 374 L CB -0.418 41.462 42.059 -0.299 0.000 1.099 374 L HN 0.408 nan 8.230 nan 0.000 0.494 375 T N 0.419 114.970 114.554 -0.004 0.000 2.855 375 T HA -0.096 4.254 4.350 0.000 0.000 0.322 375 T C 0.829 175.551 174.700 0.036 0.000 1.088 375 T CA -0.204 61.930 62.100 0.056 0.000 1.104 375 T CB 0.323 69.215 68.868 0.040 0.000 0.996 375 T HN 0.426 nan 8.240 nan 0.000 0.549 376 F N 1.774 121.695 119.950 -0.048 0.000 2.161 376 F HA -0.091 4.437 4.527 0.001 0.000 0.300 376 F C 2.381 178.128 175.800 -0.090 0.000 1.089 376 F CA 1.449 59.412 58.000 -0.062 0.000 1.282 376 F CB -0.866 38.095 39.000 -0.065 0.000 1.010 376 F HN 0.700 nan 8.300 nan 0.000 0.485 377 A N 0.234 123.012 122.820 -0.071 0.000 1.892 377 A HA -0.143 4.178 4.320 0.000 0.000 0.218 377 A C 2.556 179.969 177.584 -0.285 0.000 1.188 377 A CA 1.984 53.910 52.037 -0.184 0.000 0.631 377 A CB -1.789 17.179 19.000 -0.054 0.000 0.822 377 A HN 0.498 nan 8.150 nan 0.000 0.447 378 G N -0.437 108.235 108.800 -0.214 0.000 2.453 378 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 378 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 378 G C 1.630 176.372 174.900 -0.263 0.000 1.201 378 G CA 1.107 46.066 45.100 -0.236 0.000 0.784 378 G HN 0.578 nan 8.290 nan 0.000 0.545 379 K N -0.028 120.216 120.400 -0.259 0.000 2.077 379 K HA -0.144 4.176 4.320 0.000 0.000 0.213 379 K C 2.421 178.865 176.600 -0.260 0.000 1.051 379 K CA 1.459 57.628 56.287 -0.197 0.000 0.929 379 K CB -0.353 32.017 32.500 -0.218 0.000 0.715 379 K HN 0.339 nan 8.250 nan 0.000 0.451 380 I N 1.029 121.285 120.570 -0.524 0.000 2.179 380 I HA -0.307 3.863 4.170 0.000 0.000 0.242 380 I C 2.280 178.106 176.117 -0.485 0.000 1.088 380 I CA 1.227 62.187 61.300 -0.567 0.000 1.357 380 I CB -0.324 37.128 38.000 -0.913 0.000 1.051 380 I HN 0.253 nan 8.210 nan 0.000 0.409 381 N N 0.684 119.112 118.700 -0.453 0.000 2.084 381 N HA -0.171 4.570 4.740 0.000 0.000 0.190 381 N C 1.938 177.333 175.510 -0.193 0.000 1.030 381 N CA 1.271 54.135 53.050 -0.311 0.000 0.849 381 N CB 0.051 38.413 38.487 -0.208 0.000 1.012 381 N HN 0.030 nan 8.380 nan 0.000 0.423 382 R N 0.753 121.150 120.500 -0.172 0.000 2.080 382 R HA -0.106 4.234 4.340 0.000 0.000 0.236 382 R C 2.253 178.405 176.300 -0.247 0.000 1.137 382 R CA 0.792 56.818 56.100 -0.124 0.000 0.943 382 R CB -1.511 28.781 30.300 -0.013 0.000 0.846 382 R HN 0.375 nan 8.270 nan 0.000 0.431 383 L N 0.524 121.480 121.223 -0.444 0.000 2.043 383 L HA -0.218 4.123 4.340 0.000 0.000 0.212 383 L C 2.276 178.804 176.870 -0.571 0.000 1.075 383 L CA 1.792 56.123 54.840 -0.848 0.000 0.752 383 L CB -0.435 40.964 42.059 -1.099 0.000 0.891 383 L HN 0.231 nan 8.230 nan 0.000 0.432 384 A N -0.003 122.713 122.820 -0.174 0.000 1.902 384 A HA -0.226 4.094 4.320 0.000 0.000 0.217 384 A C 2.093 179.677 177.584 -0.000 0.000 1.181 384 A CA 1.877 54.000 52.037 0.144 0.000 0.623 384 A CB -0.737 18.398 19.000 0.225 0.000 0.818 384 A HN 0.502 nan 8.150 nan 0.000 0.443 385 I N -1.341 119.194 120.570 -0.059 0.000 2.099 385 I HA -0.342 3.829 4.170 0.000 0.000 0.239 385 I C 2.687 178.762 176.117 -0.070 0.000 1.066 385 I CA 2.044 63.321 61.300 -0.038 0.000 1.324 385 I CB -0.357 37.621 38.000 -0.036 0.000 1.037 385 I HN 0.422 nan 8.210 nan 0.000 0.401 386 M N 0.365 119.872 119.600 -0.155 0.000 2.124 386 M HA -0.310 4.170 4.480 0.000 0.000 0.253 386 M C 2.237 178.443 176.300 -0.156 0.000 1.077 386 M CA 2.124 57.315 55.300 -0.182 0.000 1.085 386 M CB -0.204 32.147 32.600 -0.415 0.000 1.320 386 M HN 0.082 nan 8.290 nan 0.000 0.404 387 V N -0.428 119.309 119.914 -0.294 0.000 2.343 387 V HA -0.277 3.844 4.120 0.000 0.000 0.247 387 V C 2.334 178.452 176.094 0.039 0.000 1.051 387 V CA 2.271 64.483 62.300 -0.147 0.000 1.036 387 V CB -0.891 30.815 31.823 -0.194 0.000 0.654 387 V HN 0.522 nan 8.190 nan 0.000 0.451 388 R N 0.707 121.225 120.500 0.030 0.000 2.075 388 R HA -0.081 4.260 4.340 0.000 0.000 0.232 388 R C 1.968 178.301 176.300 0.055 0.000 1.126 388 R CA 1.433 57.565 56.100 0.053 0.000 0.963 388 R CB -0.644 29.686 30.300 0.051 0.000 0.858 388 R HN 0.525 nan 8.270 nan 0.000 0.435 389 G N -0.215 108.615 108.800 0.050 0.000 3.229 389 G HA2 -0.170 3.791 3.960 0.000 0.000 0.214 389 G HA3 -0.170 3.791 3.960 0.000 0.000 0.214 389 G C 0.353 175.302 174.900 0.082 0.000 1.256 389 G CA 0.280 45.414 45.100 0.056 0.000 1.042 389 G HN 0.443 nan 8.290 nan 0.000 0.497 390 N N -1.073 117.685 118.700 0.098 0.000 2.081 390 N HA 0.117 4.858 4.740 0.000 0.000 0.230 390 N C 1.549 177.101 175.510 0.070 0.000 1.351 390 N CA -0.391 52.719 53.050 0.100 0.000 0.840 390 N CB -0.020 38.592 38.487 0.208 0.000 1.189 390 N HN 0.127 nan 8.380 nan 0.000 0.503 391 L N 0.321 121.581 121.223 0.061 0.000 2.017 391 L HA -0.056 4.285 4.340 0.000 0.000 0.208 391 L C 2.176 179.064 176.870 0.030 0.000 1.073 391 L CA 1.697 56.565 54.840 0.047 0.000 0.745 391 L CB -0.455 41.629 42.059 0.041 0.000 0.894 391 L HN 0.306 nan 8.230 nan 0.000 0.432 392 A N 0.024 122.858 122.820 0.024 0.000 1.881 392 A HA -0.357 3.964 4.320 0.000 0.000 0.219 392 A C 2.433 180.022 177.584 0.008 0.000 1.215 392 A CA 2.515 54.561 52.037 0.014 0.000 0.648 392 A CB -1.124 17.883 19.000 0.012 0.000 0.832 392 A HN 0.573 nan 8.150 nan 0.000 0.455 393 A N -0.501 122.321 122.820 0.004 0.000 1.851 393 A HA 0.109 4.430 4.320 0.000 0.000 0.216 393 A C 2.589 180.170 177.584 -0.004 0.000 1.195 393 A CA 2.707 54.739 52.037 -0.009 0.000 0.622 393 A CB -1.315 17.669 19.000 -0.027 0.000 0.831 393 A HN 1.365 nan 8.150 nan 0.000 0.444 394 A N -1.141 121.684 122.820 0.008 0.000 1.986 394 A HA -0.185 4.136 4.320 0.000 0.000 0.220 394 A C 2.161 179.753 177.584 0.013 0.000 1.171 394 A CA 2.099 54.145 52.037 0.015 0.000 0.640 394 A CB -0.542 18.480 19.000 0.037 0.000 0.811 394 A HN 0.463 nan 8.150 nan 0.000 0.451 395 M N -0.691 118.916 119.600 0.013 0.000 2.080 395 M HA -0.206 4.274 4.480 0.000 0.000 0.260 395 M C 2.244 178.547 176.300 0.005 0.000 1.068 395 M CA 1.791 57.097 55.300 0.010 0.000 1.109 395 M CB -1.412 31.193 32.600 0.009 0.000 1.342 395 M HN 0.574 nan 8.290 nan 0.000 0.405 396 Q N -1.687 118.114 119.800 0.001 0.000 2.096 396 Q HA 0.030 4.370 4.340 0.000 0.000 0.197 396 Q C 1.779 177.777 176.000 -0.004 0.000 0.964 396 Q CA 1.321 57.122 55.803 -0.002 0.000 0.838 396 Q CB 0.178 28.913 28.738 -0.005 0.000 0.906 396 Q HN 0.708 nan 8.270 nan 0.000 0.444 397 G N -1.043 107.754 108.800 -0.006 0.000 4.073 397 G HA2 -0.055 3.905 3.960 0.000 0.000 0.183 397 G HA3 -0.055 3.905 3.960 0.000 0.000 0.183 397 G C -0.381 174.512 174.900 -0.012 0.000 0.873 397 G CA -0.594 44.502 45.100 -0.007 0.000 0.937 397 G HN 0.036 nan 8.290 nan 0.000 0.344 398 L N 2.941 124.150 121.223 -0.023 0.000 2.530 398 L HA 0.389 4.729 4.340 0.000 0.000 0.247 398 L C 0.156 177.003 176.870 -0.038 0.000 1.416 398 L CA 0.098 54.913 54.840 -0.042 0.000 1.202 398 L CB -0.258 41.764 42.059 -0.062 0.000 1.415 398 L HN 0.268 nan 8.230 nan 0.000 0.443 399 L N 2.039 123.254 121.223 -0.015 0.000 2.265 399 L HA 0.700 5.040 4.340 0.000 0.000 0.288 399 L C 0.165 177.046 176.870 0.018 0.000 1.058 399 L CA -0.356 54.491 54.840 0.013 0.000 0.809 399 L CB 0.813 42.887 42.059 0.024 0.000 1.179 399 L HN 0.382 nan 8.230 nan 0.000 0.429 400 A N 5.817 128.671 122.820 0.057 0.000 2.357 400 A HA 0.687 5.007 4.320 0.000 0.000 0.295 400 A C -1.575 176.152 177.584 0.238 0.000 1.121 400 A CA -0.446 51.657 52.037 0.111 0.000 0.742 400 A CB 0.915 19.894 19.000 -0.034 0.000 1.181 400 A HN 0.599 nan 8.150 nan 0.000 0.454 401 L N 5.338 126.658 121.223 0.162 0.000 2.316 401 L HA 0.561 4.902 4.340 0.000 0.000 0.280 401 L C -2.253 174.675 176.870 0.096 0.000 1.006 401 L CA -1.617 53.299 54.840 0.127 0.000 0.836 401 L CB 1.992 44.114 42.059 0.106 0.000 1.221 401 L HN 0.487 nan 8.230 nan 0.000 0.418 402 P HA 0.272 nan 4.420 nan 0.000 0.278 402 P C -1.314 176.022 177.300 0.060 0.000 1.258 402 P CA -0.561 62.501 63.100 -0.064 0.000 0.811 402 P CB 1.755 33.203 31.700 -0.421 0.000 1.063 403 L N 1.710 122.986 121.223 0.088 0.000 2.441 403 L HA 0.384 4.724 4.340 0.000 0.000 0.270 403 L C -1.194 175.780 176.870 0.173 0.000 0.973 403 L CA -1.157 53.790 54.840 0.177 0.000 0.842 403 L CB 1.731 43.878 42.059 0.147 0.000 1.239 403 L HN 0.205 nan 8.230 nan 0.000 0.406 404 L N 4.883 126.257 121.223 0.252 0.000 2.275 404 L HA 0.788 5.128 4.340 0.000 0.000 0.288 404 L C -0.304 176.726 176.870 0.267 0.000 1.046 404 L CA 0.089 55.079 54.840 0.250 0.000 0.805 404 L CB 1.494 43.731 42.059 0.297 0.000 1.193 404 L HN 0.638 nan 8.230 nan 0.000 0.426 405 A N 3.420 126.391 122.820 0.251 0.000 2.343 405 A HA 0.940 5.261 4.320 0.000 0.000 0.316 405 A C -0.298 177.444 177.584 0.263 0.000 1.104 405 A CA 0.150 52.327 52.037 0.234 0.000 0.768 405 A CB 1.321 20.432 19.000 0.185 0.000 1.213 405 A HN 0.936 nan 8.150 nan 0.000 0.456 406 G N -0.490 108.445 108.800 0.224 0.000 2.649 406 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 406 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 406 G C -2.144 172.752 174.900 -0.007 0.000 1.426 406 G CA -0.420 44.799 45.100 0.198 0.000 0.794 406 G HN 0.880 nan 8.290 nan 0.000 0.483 407 Y N 0.959 121.199 120.300 -0.099 0.000 2.338 407 Y HA 0.471 5.021 4.550 0.000 0.000 0.328 407 Y C -0.678 175.024 175.900 -0.329 0.000 0.965 407 Y CA -0.871 57.122 58.100 -0.178 0.000 1.208 407 Y CB 1.912 40.388 38.460 0.027 0.000 1.132 407 Y HN 0.471 nan 8.280 nan 0.000 0.469 408 D N 6.469 126.441 120.400 -0.715 0.000 2.383 408 D HA 0.041 4.682 4.640 0.000 0.000 0.245 408 D C 1.363 177.358 176.300 -0.507 0.000 1.263 408 D CA 0.034 53.697 54.000 -0.562 0.000 0.936 408 D CB 0.250 40.741 40.800 -0.515 0.000 1.053 408 D HN 0.703 nan 8.370 nan 0.000 0.507 409 I N 0.340 120.653 120.570 -0.429 0.000 3.010 409 I HA -0.137 4.033 4.170 0.000 0.000 0.271 409 I C 0.573 176.591 176.117 -0.166 0.000 1.293 409 I CA 1.133 62.242 61.300 -0.319 0.000 1.452 409 I CB -0.347 37.339 38.000 -0.523 0.000 1.082 409 I HN 0.358 nan 8.210 nan 0.000 0.484 410 H N 1.010 119.988 119.070 -0.154 0.000 2.652 410 H HA 0.517 5.073 4.556 0.000 0.000 0.274 410 H C 1.275 176.534 175.328 -0.114 0.000 1.021 410 H CA -0.265 55.724 56.048 -0.100 0.000 1.187 410 H CB 0.412 30.139 29.762 -0.058 0.000 1.505 410 H HN 0.438 nan 8.280 nan 0.000 0.530 411 A N 0.630 123.397 122.820 -0.088 0.000 2.483 411 A HA 0.039 4.359 4.320 0.000 0.000 0.238 411 A C 1.365 178.902 177.584 -0.079 0.000 1.070 411 A CA 0.082 52.043 52.037 -0.126 0.000 0.770 411 A CB 0.384 19.227 19.000 -0.262 0.000 1.008 411 A HN 0.345 nan 8.150 nan 0.000 0.497 412 S N 0.304 115.968 115.700 -0.059 0.000 2.378 412 S HA -0.160 4.311 4.470 0.000 0.000 0.221 412 S C 0.890 175.466 174.600 -0.040 0.000 1.037 412 S CA 1.956 60.133 58.200 -0.038 0.000 1.069 412 S CB -0.290 62.892 63.200 -0.030 0.000 1.006 412 S HN 0.943 nan 8.310 nan 0.000 0.423 413 D N 2.074 122.443 120.400 -0.051 0.000 2.428 413 D HA 0.283 4.924 4.640 0.000 0.000 0.221 413 D C -2.718 173.540 176.300 -0.070 0.000 1.123 413 D CA -2.432 51.542 54.000 -0.043 0.000 0.869 413 D CB 1.116 41.896 40.800 -0.033 0.000 1.032 413 D HN 0.001 nan 8.370 nan 0.000 0.506 414 P HA 0.056 nan 4.420 nan 0.000 0.262 414 P C -0.239 177.079 177.300 0.030 0.000 1.647 414 P CA 0.386 63.465 63.100 -0.034 0.000 0.865 414 P CB 0.071 31.803 31.700 0.053 0.000 1.834 415 Q N -1.326 118.459 119.800 -0.026 0.000 1.988 415 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 415 Q C 0.410 176.378 176.000 -0.053 0.000 0.760 415 Q CA 0.211 56.014 55.803 -0.000 0.000 0.940 415 Q CB 0.711 29.457 28.738 0.013 0.000 1.214 415 Q HN 0.042 nan 8.270 nan 0.000 0.432 416 S N -0.507 115.129 115.700 -0.106 0.000 2.701 416 S HA 0.263 4.733 4.470 0.000 0.000 0.242 416 S C 0.984 175.447 174.600 -0.229 0.000 1.025 416 S CA 0.351 58.477 58.200 -0.123 0.000 1.016 416 S CB 1.106 64.256 63.200 -0.084 0.000 0.977 416 S HN 0.349 nan 8.310 nan 0.000 0.546 417 A N 1.532 124.125 122.820 -0.379 0.000 2.239 417 A HA 0.360 4.680 4.320 0.000 0.000 0.209 417 A C 1.313 178.464 177.584 -0.721 0.000 1.171 417 A CA 0.416 52.022 52.037 -0.718 0.000 0.768 417 A CB -0.623 17.600 19.000 -1.295 0.000 0.790 417 A HN 0.439 nan 8.150 nan 0.000 0.478 418 G N -0.104 108.473 108.800 -0.372 0.000 2.361 418 G HA2 0.459 4.419 3.960 0.000 0.000 0.260 418 G HA3 0.459 4.419 3.960 0.000 0.000 0.260 418 G C -0.243 174.542 174.900 -0.192 0.000 1.261 418 G CA -0.305 44.676 45.100 -0.199 0.000 0.897 418 G HN 0.304 nan 8.290 nan 0.000 0.499 419 R N 0.940 121.331 120.500 -0.181 0.000 2.621 419 R HA 0.613 4.954 4.340 0.000 0.000 0.292 419 R C -0.545 175.796 176.300 0.068 0.000 0.969 419 R CA -0.628 55.401 56.100 -0.118 0.000 0.887 419 R CB 2.052 32.119 30.300 -0.389 0.000 1.180 419 R HN 0.463 nan 8.270 nan 0.000 0.450 420 I N 2.935 123.575 120.570 0.118 0.000 2.468 420 I HA 0.381 4.551 4.170 0.000 0.000 0.285 420 I C -0.939 175.280 176.117 0.170 0.000 1.039 420 I CA -0.985 60.408 61.300 0.155 0.000 1.074 420 I CB 2.053 40.124 38.000 0.117 0.000 1.228 420 I HN 0.192 nan 8.210 nan 0.000 0.436 421 V N 4.797 124.837 119.914 0.210 0.000 2.378 421 V HA 0.407 4.527 4.120 0.000 0.000 0.288 421 V C 0.247 176.438 176.094 0.160 0.000 1.016 421 V CA -0.630 61.761 62.300 0.153 0.000 0.840 421 V CB 1.398 33.294 31.823 0.122 0.000 0.994 421 V HN 0.821 nan 8.190 nan 0.000 0.431 422 S N 4.082 119.823 115.700 0.068 0.000 2.616 422 S HA 0.832 5.302 4.470 0.000 0.000 0.277 422 S C -0.934 173.670 174.600 0.006 0.000 1.234 422 S CA -0.473 57.795 58.200 0.114 0.000 1.028 422 S CB 1.329 64.562 63.200 0.056 0.000 0.988 422 S HN 0.349 nan 8.310 nan 0.000 0.522 423 F N 0.322 120.306 119.950 0.056 0.000 2.561 423 F HA 0.489 5.017 4.527 0.000 0.000 0.321 423 F C 0.108 175.930 175.800 0.038 0.000 1.065 423 F CA -0.798 57.237 58.000 0.059 0.000 0.934 423 F CB 1.899 40.902 39.000 0.005 0.000 1.215 423 F HN 0.598 nan 8.300 nan 0.000 0.471 424 D N 1.046 121.577 120.400 0.218 0.000 2.168 424 D HA 0.450 5.090 4.640 0.000 0.000 0.246 424 D C 0.772 177.154 176.300 0.136 0.000 1.050 424 D CA -0.134 53.937 54.000 0.118 0.000 0.857 424 D CB 2.034 42.862 40.800 0.046 0.000 1.169 424 D HN 0.606 nan 8.370 nan 0.000 0.453 425 A N 3.444 126.322 122.820 0.096 0.000 2.042 425 A HA -0.164 4.156 4.320 0.000 0.000 0.222 425 A C 1.871 179.504 177.584 0.080 0.000 1.167 425 A CA 2.303 54.392 52.037 0.087 0.000 0.649 425 A CB -0.522 18.515 19.000 0.062 0.000 0.809 425 A HN 0.609 nan 8.150 nan 0.000 0.457 426 A N -2.662 120.199 122.820 0.068 0.000 2.132 426 A HA 0.429 4.749 4.320 0.000 0.000 0.213 426 A C 1.735 179.364 177.584 0.076 0.000 1.154 426 A CA 1.332 53.403 52.037 0.056 0.000 0.753 426 A CB -0.383 18.636 19.000 0.031 0.000 0.826 426 A HN 1.867 nan 8.150 nan 0.000 0.469 427 G N -2.215 106.655 108.800 0.117 0.000 2.164 427 G HA2 0.120 4.080 3.960 0.000 0.000 0.154 427 G HA3 0.120 4.080 3.960 0.000 0.000 0.154 427 G C 0.575 175.610 174.900 0.225 0.000 1.014 427 G CA 0.031 45.235 45.100 0.174 0.000 0.683 427 G HN 1.146 nan 8.290 nan 0.000 0.500 428 G N -0.256 108.617 108.800 0.122 0.000 2.580 428 G HA2 0.631 4.591 3.960 0.000 0.000 0.278 428 G HA3 0.631 4.591 3.960 0.000 0.000 0.278 428 G C 0.133 175.020 174.900 -0.021 0.000 1.212 428 G CA -0.116 44.968 45.100 -0.026 0.000 0.939 428 G HN 1.242 nan 8.290 nan 0.000 0.513 429 W N -0.282 120.835 121.300 -0.304 0.000 3.818 429 W HA 0.412 5.073 4.660 0.000 0.000 0.283 429 W C -1.651 174.674 176.519 -0.323 0.000 1.265 429 W CA -1.196 55.824 57.345 -0.543 0.000 1.226 429 W CB 0.469 29.350 29.460 -0.964 0.000 1.281 429 W HN 0.416 nan 8.180 nan 0.000 0.539 430 N N 3.275 121.916 118.700 -0.098 0.000 2.346 430 N HA 0.417 5.157 4.740 0.000 0.000 0.289 430 N C -0.611 174.945 175.510 0.077 0.000 1.027 430 N CA -0.732 52.281 53.050 -0.062 0.000 0.864 430 N CB 2.624 41.047 38.487 -0.107 0.000 1.370 430 N HN 0.404 nan 8.380 nan 0.000 0.481 431 I N 1.862 122.533 120.570 0.168 0.000 2.581 431 I HA -0.062 4.109 4.170 0.000 0.000 0.285 431 I C 1.778 177.942 176.117 0.079 0.000 1.129 431 I CA -0.001 61.392 61.300 0.155 0.000 1.397 431 I CB 0.560 38.678 38.000 0.196 0.000 1.399 431 I HN 0.390 nan 8.210 nan 0.000 0.537 432 E N 5.554 125.795 120.200 0.068 0.000 2.118 432 E HA -0.205 4.145 4.350 0.000 0.000 0.195 432 E C 0.714 177.335 176.600 0.035 0.000 0.992 432 E CA 0.778 57.200 56.400 0.036 0.000 0.804 432 E CB -0.108 29.614 29.700 0.036 0.000 0.741 432 E HN 0.784 nan 8.360 nan 0.000 0.458 433 E N 0.387 120.616 120.200 0.049 0.000 2.106 433 E HA -0.286 4.064 4.350 0.000 0.000 0.175 433 E C 0.199 176.833 176.600 0.056 0.000 1.448 433 E CA 0.934 57.362 56.400 0.048 0.000 0.672 433 E CB -1.442 28.281 29.700 0.038 0.000 1.057 433 E HN 0.372 nan 8.360 nan 0.000 0.321 434 E N -0.998 119.246 120.200 0.073 0.000 2.594 434 E HA 0.127 4.477 4.350 0.000 0.000 0.173 434 E C 1.086 177.752 176.600 0.110 0.000 0.905 434 E CA 0.390 56.851 56.400 0.102 0.000 1.344 434 E CB 0.128 29.882 29.700 0.090 0.000 1.156 434 E HN 0.588 nan 8.360 nan 0.000 0.578 435 G N 1.294 110.144 108.800 0.083 0.000 2.417 435 G HA2 -0.331 3.629 3.960 0.000 0.000 0.233 435 G HA3 -0.331 3.629 3.960 0.000 0.000 0.233 435 G C -0.212 174.677 174.900 -0.019 0.000 1.103 435 G CA 1.008 46.114 45.100 0.010 0.000 0.647 435 G HN 0.308 nan 8.290 nan 0.000 0.512 436 Y N -0.026 120.083 120.300 -0.319 0.000 2.545 436 Y HA 0.925 5.475 4.550 0.000 0.000 0.348 436 Y C -0.455 175.392 175.900 -0.089 0.000 1.002 436 Y CA -2.755 55.227 58.100 -0.197 0.000 1.039 436 Y CB 1.297 39.592 38.460 -0.275 0.000 1.271 436 Y HN 0.501 nan 8.280 nan 0.000 0.467 437 Q N 1.383 121.170 119.800 -0.021 0.000 2.522 437 Q HA 0.871 5.212 4.340 0.000 0.000 0.285 437 Q C -2.151 173.839 176.000 -0.018 0.000 0.982 437 Q CA -0.249 55.499 55.803 -0.091 0.000 0.805 437 Q CB 2.521 31.247 28.738 -0.020 0.000 1.457 437 Q HN 1.317 nan 8.270 nan 0.000 0.394 438 A N 0.976 123.780 122.820 -0.028 0.000 2.574 438 A HA 0.787 5.108 4.320 0.000 0.000 0.297 438 A C -1.476 176.123 177.584 0.024 0.000 1.062 438 A CA -0.049 52.001 52.037 0.021 0.000 0.686 438 A CB 1.337 20.353 19.000 0.026 0.000 1.285 438 A HN 1.264 nan 8.150 nan 0.000 0.403 439 V N -0.707 119.238 119.914 0.052 0.000 2.709 439 V HA 1.044 5.165 4.120 0.000 0.000 0.308 439 V C 0.159 176.289 176.094 0.060 0.000 1.062 439 V CA 0.207 62.539 62.300 0.054 0.000 0.901 439 V CB 0.863 32.730 31.823 0.074 0.000 1.003 439 V HN 2.760 nan 8.190 nan 0.000 0.425 440 G N 2.493 111.324 108.800 0.052 0.000 2.359 440 G HA2 0.205 4.165 3.960 0.000 0.000 0.303 440 G HA3 0.205 4.165 3.960 0.000 0.000 0.303 440 G C 0.226 175.161 174.900 0.059 0.000 1.293 440 G CA -0.053 45.082 45.100 0.058 0.000 0.964 440 G HN 1.184 nan 8.290 nan 0.000 0.531 441 S N -0.610 115.129 115.700 0.066 0.000 2.380 441 S HA -0.023 4.447 4.470 0.000 0.000 0.229 441 S C 1.944 176.619 174.600 0.124 0.000 1.043 441 S CA 2.293 60.539 58.200 0.077 0.000 1.038 441 S CB -0.185 63.056 63.200 0.068 0.000 0.872 441 S HN 1.851 nan 8.310 nan 0.000 0.456 442 G N 0.536 109.428 108.800 0.155 0.000 3.863 442 G HA2 0.303 4.263 3.960 0.000 0.000 0.290 442 G HA3 0.303 4.263 3.960 0.000 0.000 0.290 442 G C 1.008 176.044 174.900 0.226 0.000 1.018 442 G CA 0.412 45.693 45.100 0.302 0.000 0.824 442 G HN 0.503 nan 8.290 nan 0.000 0.507 443 S N 0.297 116.057 115.700 0.100 0.000 2.382 443 S HA -0.089 4.381 4.470 0.000 0.000 0.228 443 S C 2.183 176.785 174.600 0.003 0.000 1.027 443 S CA 0.468 58.701 58.200 0.055 0.000 0.991 443 S CB -0.265 62.949 63.200 0.024 0.000 0.823 443 S HN 0.163 nan 8.310 nan 0.000 0.469 444 L N 0.248 121.419 121.223 -0.087 0.000 2.081 444 L HA -0.087 4.253 4.340 0.000 0.000 0.212 444 L C 2.167 178.880 176.870 -0.263 0.000 1.080 444 L CA 1.959 56.656 54.840 -0.239 0.000 0.754 444 L CB -1.192 40.620 42.059 -0.412 0.000 0.893 444 L HN 0.315 nan 8.230 nan 0.000 0.433 445 F N -0.203 119.753 119.950 0.010 0.000 2.098 445 F HA -0.066 4.461 4.527 0.000 0.000 0.294 445 F C 2.646 178.469 175.800 0.038 0.000 1.107 445 F CA 1.114 59.127 58.000 0.020 0.000 1.234 445 F CB -1.273 37.735 39.000 0.013 0.000 1.002 445 F HN 0.106 nan 8.300 nan 0.000 0.472 446 A N 0.728 123.689 122.820 0.235 0.000 1.859 446 A HA -0.272 4.048 4.320 0.000 0.000 0.218 446 A C 2.268 179.938 177.584 0.143 0.000 1.209 446 A CA 2.195 54.333 52.037 0.169 0.000 0.639 446 A CB -0.910 18.173 19.000 0.139 0.000 0.835 446 A HN 0.325 nan 8.150 nan 0.000 0.450 447 K N -0.641 119.797 120.400 0.063 0.000 2.127 447 K HA -0.161 4.160 4.320 0.000 0.000 0.208 447 K C 2.338 178.990 176.600 0.087 0.000 1.047 447 K CA 1.545 57.822 56.287 -0.017 0.000 0.927 447 K CB -0.275 32.126 32.500 -0.165 0.000 0.716 447 K HN 0.472 nan 8.250 nan 0.000 0.450 448 S N 0.284 116.033 115.700 0.082 0.000 2.446 448 S HA -0.071 4.400 4.470 0.000 0.000 0.225 448 S C 2.042 176.731 174.600 0.149 0.000 1.016 448 S CA 1.259 59.518 58.200 0.099 0.000 0.943 448 S CB -0.001 63.230 63.200 0.051 0.000 0.786 448 S HN 0.416 nan 8.310 nan 0.000 0.508 449 S N 1.077 116.878 115.700 0.168 0.000 2.356 449 S HA 0.030 4.500 4.470 0.000 0.000 0.219 449 S C 2.013 176.714 174.600 0.170 0.000 1.036 449 S CA 0.926 59.222 58.200 0.161 0.000 0.965 449 S CB -0.673 62.624 63.200 0.162 0.000 0.864 449 S HN 0.561 nan 8.310 nan 0.000 0.471 450 M N 1.281 121.008 119.600 0.211 0.000 2.426 450 M HA -0.121 4.359 4.480 0.000 0.000 0.261 450 M C 2.096 178.485 176.300 0.147 0.000 1.068 450 M CA 1.481 56.912 55.300 0.219 0.000 1.066 450 M CB -0.207 32.597 32.600 0.341 0.000 1.399 450 M HN 0.463 nan 8.290 nan 0.000 0.449 451 K N 0.052 120.625 120.400 0.288 0.000 2.057 451 K HA -0.173 4.147 4.320 0.000 0.000 0.206 451 K C 1.721 178.370 176.600 0.081 0.000 1.050 451 K CA 1.157 57.570 56.287 0.211 0.000 0.935 451 K CB 0.155 32.816 32.500 0.269 0.000 0.715 451 K HN 0.193 nan 8.250 nan 0.000 0.439 452 K N 0.688 121.147 120.400 0.098 0.000 2.062 452 K HA -0.025 4.296 4.320 0.000 0.000 0.205 452 K C 1.809 178.446 176.600 0.062 0.000 1.051 452 K CA 0.961 57.292 56.287 0.074 0.000 0.941 452 K CB -0.086 32.459 32.500 0.075 0.000 0.719 452 K HN 0.251 nan 8.250 nan 0.000 0.440 453 L N 0.274 121.541 121.223 0.074 0.000 2.645 453 L HA 0.070 4.410 4.340 0.000 0.000 0.234 453 L C 1.620 178.538 176.870 0.080 0.000 1.165 453 L CA -0.052 54.828 54.840 0.066 0.000 0.944 453 L CB -0.371 41.734 42.059 0.078 0.000 1.149 453 L HN -0.010 nan 8.230 nan 0.000 0.446 454 Y N 1.149 121.381 120.300 -0.114 0.000 2.365 454 Y HA -0.165 4.385 4.550 0.000 0.000 0.293 454 Y C 2.780 178.622 175.900 -0.096 0.000 1.119 454 Y CA 0.724 58.724 58.100 -0.166 0.000 1.203 454 Y CB -0.075 38.167 38.460 -0.364 0.000 1.026 454 Y HN 0.308 nan 8.280 nan 0.000 0.549 455 S N -0.139 115.501 115.700 -0.101 0.000 2.387 455 S HA -0.323 4.147 4.470 0.000 0.000 0.230 455 S C 1.728 176.232 174.600 -0.160 0.000 1.035 455 S CA 1.724 59.838 58.200 -0.143 0.000 1.014 455 S CB -0.799 62.368 63.200 -0.055 0.000 0.836 455 S HN 0.664 nan 8.310 nan 0.000 0.466 456 Q N 0.748 120.484 119.800 -0.106 0.000 2.439 456 Q HA 0.101 4.442 4.340 0.000 0.000 0.211 456 Q C -0.063 175.870 176.000 -0.112 0.000 0.978 456 Q CA 0.420 56.172 55.803 -0.084 0.000 0.897 456 Q CB -0.358 28.357 28.738 -0.040 0.000 0.956 456 Q HN 0.443 nan 8.270 nan 0.000 0.483 457 V N 0.842 120.638 119.914 -0.196 0.000 2.470 457 V HA -0.017 4.104 4.120 0.000 0.000 0.276 457 V C 0.820 176.822 176.094 -0.154 0.000 1.040 457 V CA 0.724 62.917 62.300 -0.179 0.000 1.008 457 V CB 1.292 32.956 31.823 -0.265 0.000 0.990 457 V HN 0.196 nan 8.190 nan 0.000 0.477 458 T N 2.456 116.959 114.554 -0.085 0.000 3.115 458 T HA 0.152 4.503 4.350 0.000 0.000 0.256 458 T C 0.188 174.883 174.700 -0.008 0.000 0.970 458 T CA 0.427 62.496 62.100 -0.052 0.000 1.010 458 T CB 0.361 69.196 68.868 -0.054 0.000 1.151 458 T HN 0.932 nan 8.240 nan 0.000 0.479 459 D N -1.068 119.293 120.400 -0.065 0.000 2.768 459 D HA 0.310 4.951 4.640 0.000 0.000 0.327 459 D C 1.252 177.250 176.300 -0.504 0.000 1.302 459 D CA -0.020 53.912 54.000 -0.112 0.000 0.897 459 D CB 0.773 41.529 40.800 -0.073 0.000 1.420 459 D HN 0.111 nan 8.370 nan 0.000 0.494 460 G N 0.508 108.851 108.800 -0.761 0.000 2.812 460 G HA2 -0.397 3.563 3.960 0.000 0.000 0.218 460 G HA3 -0.397 3.563 3.960 0.000 0.000 0.218 460 G C 1.031 175.636 174.900 -0.491 0.000 1.287 460 G CA 2.058 46.588 45.100 -0.951 0.000 0.796 460 G HN 0.684 nan 8.290 nan 0.000 0.649 461 D N -0.516 119.725 120.400 -0.265 0.000 2.158 461 D HA -0.143 4.497 4.640 0.000 0.000 0.197 461 D C 2.650 178.860 176.300 -0.149 0.000 0.995 461 D CA 1.684 55.585 54.000 -0.165 0.000 0.846 461 D CB -0.293 40.440 40.800 -0.112 0.000 0.941 461 D HN 0.260 nan 8.370 nan 0.000 0.456 462 S N -1.140 114.461 115.700 -0.165 0.000 2.351 462 S HA -0.125 4.345 4.470 0.000 0.000 0.220 462 S C 2.235 176.776 174.600 -0.098 0.000 1.035 462 S CA 1.966 60.095 58.200 -0.118 0.000 1.031 462 S CB -0.942 62.193 63.200 -0.109 0.000 0.928 462 S HN 0.391 nan 8.310 nan 0.000 0.433 463 G N 1.535 110.253 108.800 -0.137 0.000 2.440 463 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 463 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 463 G C 1.519 176.418 174.900 -0.001 0.000 1.154 463 G CA 0.957 46.039 45.100 -0.030 0.000 0.767 463 G HN 0.531 nan 8.290 nan 0.000 0.552 464 L N 0.995 122.180 121.223 -0.063 0.000 2.081 464 L HA -0.158 4.183 4.340 0.000 0.000 0.212 464 L C 3.177 180.048 176.870 0.002 0.000 1.080 464 L CA 2.227 57.056 54.840 -0.019 0.000 0.754 464 L CB -0.219 41.808 42.059 -0.053 0.000 0.893 464 L HN 0.444 nan 8.230 nan 0.000 0.433 465 R N -1.149 119.340 120.500 -0.018 0.000 2.096 465 R HA -0.120 4.220 4.340 0.000 0.000 0.235 465 R C 1.825 178.141 176.300 0.026 0.000 1.127 465 R CA 1.793 57.889 56.100 -0.007 0.000 0.968 465 R CB -1.067 29.218 30.300 -0.026 0.000 0.861 465 R HN 0.235 nan 8.270 nan 0.000 0.440 466 V N 1.732 121.672 119.914 0.043 0.000 2.343 466 V HA -0.200 3.921 4.120 0.000 0.000 0.247 466 V C 2.785 178.944 176.094 0.109 0.000 1.051 466 V CA 1.831 64.180 62.300 0.081 0.000 1.036 466 V CB -0.839 31.048 31.823 0.107 0.000 0.654 466 V HN 0.590 nan 8.190 nan 0.000 0.451 467 A N 0.276 123.161 122.820 0.109 0.000 1.851 467 A HA -0.194 4.127 4.320 0.000 0.000 0.216 467 A C 2.370 180.021 177.584 0.113 0.000 1.195 467 A CA 2.335 54.444 52.037 0.120 0.000 0.622 467 A CB -0.948 18.120 19.000 0.113 0.000 0.831 467 A HN 0.330 nan 8.150 nan 0.000 0.444 468 V N 0.163 120.132 119.914 0.091 0.000 2.568 468 V HA -0.265 3.855 4.120 0.000 0.000 0.253 468 V C 2.442 178.613 176.094 0.130 0.000 1.072 468 V CA 2.356 64.716 62.300 0.100 0.000 1.084 468 V CB -0.788 31.074 31.823 0.066 0.000 0.676 468 V HN 0.765 nan 8.190 nan 0.000 0.469 469 E N -0.051 120.217 120.200 0.112 0.000 2.158 469 E HA -0.097 4.253 4.350 0.000 0.000 0.191 469 E C 2.260 178.973 176.600 0.187 0.000 0.982 469 E CA 0.918 57.399 56.400 0.134 0.000 0.823 469 E CB -0.132 29.619 29.700 0.084 0.000 0.766 469 E HN 0.578 nan 8.360 nan 0.000 0.468 470 A N 1.233 124.150 122.820 0.162 0.000 1.855 470 A HA -0.145 4.175 4.320 0.000 0.000 0.215 470 A C 2.163 179.841 177.584 0.157 0.000 1.191 470 A CA 0.997 53.133 52.037 0.164 0.000 0.613 470 A CB -0.743 18.354 19.000 0.162 0.000 0.829 470 A HN 0.297 nan 8.150 nan 0.000 0.442 471 L N -1.924 119.389 121.223 0.150 0.000 2.129 471 L HA -0.243 4.097 4.340 0.000 0.000 0.212 471 L C 2.610 179.556 176.870 0.128 0.000 1.087 471 L CA 2.030 56.947 54.840 0.129 0.000 0.757 471 L CB -0.673 41.462 42.059 0.126 0.000 0.896 471 L HN 0.652 nan 8.230 nan 0.000 0.434 472 Y N 0.912 121.246 120.300 0.056 0.000 2.163 472 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 472 Y C 2.400 178.313 175.900 0.022 0.000 1.136 472 Y CA 1.652 59.776 58.100 0.040 0.000 1.147 472 Y CB -0.106 38.382 38.460 0.046 0.000 0.987 472 Y HN 0.163 nan 8.280 nan 0.000 0.509 473 D N 0.162 120.637 120.400 0.125 0.000 2.178 473 D HA -0.168 4.472 4.640 0.000 0.000 0.201 473 D C 2.183 178.447 176.300 -0.060 0.000 0.980 473 D CA 1.269 55.293 54.000 0.040 0.000 0.842 473 D CB -0.329 40.554 40.800 0.139 0.000 0.948 473 D HN 0.509 nan 8.370 nan 0.000 0.472 474 A N 1.383 124.202 122.820 -0.002 0.000 1.835 474 A HA -0.054 4.266 4.320 0.000 0.000 0.215 474 A C 2.351 179.836 177.584 -0.166 0.000 1.199 474 A CA 2.259 54.292 52.037 -0.007 0.000 0.615 474 A CB -0.978 18.074 19.000 0.087 0.000 0.838 474 A HN 0.216 nan 8.150 nan 0.000 0.444 475 A N -0.652 122.079 122.820 -0.148 0.000 2.139 475 A HA -0.209 4.112 4.320 0.000 0.000 0.221 475 A C 1.653 179.068 177.584 -0.282 0.000 1.159 475 A CA 2.188 54.113 52.037 -0.187 0.000 0.662 475 A CB -0.721 18.184 19.000 -0.159 0.000 0.796 475 A HN 0.565 nan 8.150 nan 0.000 0.463 476 D N -1.411 118.769 120.400 -0.366 0.000 2.355 476 D HA -0.016 4.624 4.640 0.000 0.000 0.218 476 D C 0.870 176.962 176.300 -0.347 0.000 1.004 476 D CA 0.944 54.723 54.000 -0.369 0.000 0.880 476 D CB 0.146 40.709 40.800 -0.395 0.000 0.911 476 D HN 0.394 nan 8.370 nan 0.000 0.528 477 D N -1.097 119.011 120.400 -0.487 0.000 2.348 477 D HA 0.014 4.654 4.640 0.000 0.000 0.283 477 D C -0.438 175.468 176.300 -0.656 0.000 1.096 477 D CA 0.023 53.591 54.000 -0.719 0.000 0.863 477 D CB 0.452 40.403 40.800 -1.415 0.000 1.465 477 D HN 0.097 nan 8.370 nan 0.000 0.515 478 D N 0.745 120.861 120.400 -0.474 0.000 2.443 478 D HA 0.075 4.716 4.640 0.000 0.000 0.221 478 D C 1.349 177.587 176.300 -0.103 0.000 1.097 478 D CA -0.146 53.757 54.000 -0.160 0.000 0.865 478 D CB 1.015 41.825 40.800 0.017 0.000 1.034 478 D HN -0.163 nan 8.370 nan 0.000 0.511 479 S N 2.556 118.209 115.700 -0.077 0.000 2.493 479 S HA -0.170 4.300 4.470 0.000 0.000 0.243 479 S C 1.578 176.157 174.600 -0.035 0.000 0.991 479 S CA 0.733 58.897 58.200 -0.060 0.000 0.957 479 S CB -0.095 63.079 63.200 -0.043 0.000 0.756 479 S HN 0.419 nan 8.310 nan 0.000 0.521 480 A N -0.010 122.801 122.820 -0.015 0.000 2.345 480 A HA 0.405 4.726 4.320 0.000 0.000 0.225 480 A C 1.833 179.418 177.584 0.002 0.000 1.243 480 A CA 0.408 52.445 52.037 -0.000 0.000 0.875 480 A CB -0.318 18.692 19.000 0.017 0.000 0.929 480 A HN 0.500 nan 8.150 nan 0.000 0.502 481 T N -0.623 113.924 114.554 -0.012 0.000 3.045 481 T HA 0.397 4.747 4.350 0.000 0.000 0.239 481 T C 1.026 175.715 174.700 -0.019 0.000 1.008 481 T CA 0.965 63.062 62.100 -0.005 0.000 1.143 481 T CB -0.089 68.779 68.868 -0.001 0.000 0.894 481 T HN 1.442 nan 8.240 nan 0.000 0.451 482 G N 1.507 110.280 108.800 -0.046 0.000 3.273 482 G HA2 0.131 4.092 3.960 0.000 0.000 0.325 482 G HA3 0.131 4.092 3.960 0.000 0.000 0.325 482 G C 0.221 175.097 174.900 -0.040 0.000 0.960 482 G CA -0.357 44.714 45.100 -0.048 0.000 0.808 482 G HN 0.643 nan 8.290 nan 0.000 0.387 483 G N 2.383 111.146 108.800 -0.061 0.000 2.494 483 G HA2 0.783 4.744 3.960 0.000 0.000 0.270 483 G HA3 0.783 4.744 3.960 0.000 0.000 0.270 483 G C -2.086 172.818 174.900 0.006 0.000 1.423 483 G CA -0.686 44.403 45.100 -0.018 0.000 1.055 483 G HN 0.650 nan 8.290 nan 0.000 0.536 484 P HA 0.222 nan 4.420 nan 0.000 0.276 484 P C -1.159 176.036 177.300 -0.174 0.000 1.253 484 P CA -0.169 62.913 63.100 -0.030 0.000 0.766 484 P CB 1.165 33.002 31.700 0.229 0.000 0.845 485 D N 3.146 123.327 120.400 -0.365 0.000 2.456 485 D HA 0.131 4.771 4.640 0.000 0.000 0.219 485 D C 0.928 176.996 176.300 -0.386 0.000 1.126 485 D CA -0.130 53.699 54.000 -0.285 0.000 0.890 485 D CB 0.243 40.914 40.800 -0.215 0.000 1.025 485 D HN 0.150 nan 8.370 nan 0.000 0.511 486 L N 2.828 123.925 121.223 -0.211 0.000 1.988 486 L HA -0.132 4.208 4.340 0.000 0.000 0.207 486 L C 2.441 179.272 176.870 -0.066 0.000 1.071 486 L CA 0.555 55.336 54.840 -0.098 0.000 0.744 486 L CB -0.600 41.477 42.059 0.029 0.000 0.893 486 L HN 0.295 nan 8.230 nan 0.000 0.433 487 V N -0.211 119.674 119.914 -0.049 0.000 2.428 487 V HA -0.352 3.769 4.120 0.000 0.000 0.255 487 V C 2.449 178.519 176.094 -0.039 0.000 1.080 487 V CA 2.223 64.504 62.300 -0.032 0.000 1.083 487 V CB -0.835 30.970 31.823 -0.029 0.000 0.665 487 V HN 0.458 nan 8.190 nan 0.000 0.461 488 R N -0.713 119.742 120.500 -0.074 0.000 2.344 488 R HA 0.312 4.652 4.340 0.000 0.000 0.209 488 R C 1.356 177.611 176.300 -0.075 0.000 0.886 488 R CA 0.696 56.756 56.100 -0.066 0.000 1.040 488 R CB 0.906 31.162 30.300 -0.073 0.000 1.114 488 R HN 0.579 nan 8.270 nan 0.000 0.547 489 G N 1.829 110.548 108.800 -0.135 0.000 2.248 489 G HA2 -0.169 3.792 3.960 0.000 0.000 0.252 489 G HA3 -0.169 3.792 3.960 0.000 0.000 0.252 489 G C -0.335 174.467 174.900 -0.162 0.000 1.085 489 G CA -0.123 44.925 45.100 -0.088 0.000 0.845 489 G HN 0.147 nan 8.290 nan 0.000 0.494 490 I N 0.070 120.374 120.570 -0.443 0.000 2.389 490 I HA 0.643 4.814 4.170 0.000 0.000 0.288 490 I C -0.246 175.554 176.117 -0.528 0.000 0.999 490 I CA -0.826 60.292 61.300 -0.304 0.000 1.129 490 I CB 1.024 38.917 38.000 -0.180 0.000 1.288 490 I HN 0.021 nan 8.210 nan 0.000 0.444 491 F N 5.845 125.802 119.950 0.011 0.000 2.577 491 F HA 0.544 5.071 4.527 0.000 0.000 0.318 491 F C -2.107 173.701 175.800 0.013 0.000 1.065 491 F CA -2.326 55.684 58.000 0.017 0.000 0.929 491 F CB 1.427 40.435 39.000 0.014 0.000 1.237 491 F HN 0.234 nan 8.300 nan 0.000 0.468 492 P HA 0.063 nan 4.420 nan 0.000 0.266 492 P C -0.330 177.030 177.300 0.099 0.000 1.193 492 P CA -0.074 63.099 63.100 0.122 0.000 0.770 492 P CB 0.291 32.065 31.700 0.125 0.000 0.836 493 T N -0.484 114.101 114.554 0.051 0.000 2.918 493 T HA 0.737 5.088 4.350 0.000 0.000 0.283 493 T C -0.287 174.429 174.700 0.026 0.000 1.001 493 T CA -0.697 61.418 62.100 0.024 0.000 1.041 493 T CB 1.203 70.056 68.868 -0.025 0.000 1.028 493 T HN 0.472 nan 8.240 nan 0.000 0.511 494 A N 1.099 123.931 122.820 0.020 0.000 2.539 494 A HA 0.755 5.075 4.320 0.000 0.000 0.296 494 A C -1.160 176.440 177.584 0.028 0.000 1.073 494 A CA -0.821 51.236 52.037 0.033 0.000 0.700 494 A CB 1.904 20.926 19.000 0.038 0.000 1.296 494 A HN 0.897 nan 8.150 nan 0.000 0.405 495 V N 1.998 121.941 119.914 0.048 0.000 2.760 495 V HA 0.513 4.633 4.120 0.000 0.000 0.309 495 V C -0.701 175.441 176.094 0.079 0.000 1.077 495 V CA -0.266 62.065 62.300 0.051 0.000 0.910 495 V CB 1.782 33.637 31.823 0.054 0.000 1.008 495 V HN 0.767 nan 8.190 nan 0.000 0.424 496 I N 4.977 125.591 120.570 0.074 0.000 2.603 496 I HA 0.594 4.764 4.170 0.000 0.000 0.300 496 I C -0.887 175.287 176.117 0.095 0.000 1.017 496 I CA -0.728 60.644 61.300 0.119 0.000 1.098 496 I CB 2.133 40.205 38.000 0.120 0.000 1.279 496 I HN 0.414 nan 8.210 nan 0.000 0.437 497 I N 4.109 124.755 120.570 0.126 0.000 2.447 497 I HA 0.386 4.557 4.170 0.000 0.000 0.287 497 I C -1.283 174.833 176.117 -0.000 0.000 1.023 497 I CA -0.556 60.785 61.300 0.068 0.000 1.083 497 I CB 1.742 39.823 38.000 0.135 0.000 1.245 497 I HN 0.560 nan 8.210 nan 0.000 0.434 498 D N 4.604 124.900 120.400 -0.173 0.000 2.732 498 D HA 0.486 5.127 4.640 0.000 0.000 0.292 498 D C 0.867 176.676 176.300 -0.818 0.000 1.135 498 D CA -0.656 53.078 54.000 -0.444 0.000 1.071 498 D CB 1.076 41.802 40.800 -0.123 0.000 1.457 498 D HN 0.391 nan 8.370 nan 0.000 0.547 499 A N -0.239 122.047 122.820 -0.891 0.000 2.042 499 A HA -0.238 4.082 4.320 0.000 0.000 0.222 499 A C 1.474 179.009 177.584 -0.082 0.000 1.167 499 A CA 2.078 53.803 52.037 -0.521 0.000 0.649 499 A CB -0.848 18.064 19.000 -0.146 0.000 0.809 499 A HN 0.558 nan 8.150 nan 0.000 0.457 500 D N -1.317 119.023 120.400 -0.100 0.000 2.183 500 D HA 0.311 4.952 4.640 0.000 0.000 0.203 500 D C 1.180 177.411 176.300 -0.114 0.000 0.969 500 D CA 1.545 55.517 54.000 -0.046 0.000 0.842 500 D CB 0.204 40.972 40.800 -0.054 0.000 0.957 500 D HN 0.628 nan 8.370 nan 0.000 0.484 501 G N -0.853 107.819 108.800 -0.213 0.000 2.362 501 G HA2 0.396 4.357 3.960 0.000 0.000 0.288 501 G HA3 0.396 4.357 3.960 0.000 0.000 0.288 501 G C -1.689 173.044 174.900 -0.278 0.000 1.305 501 G CA -0.239 44.572 45.100 -0.481 0.000 0.910 501 G HN 0.261 nan 8.290 nan 0.000 0.518 502 A N -0.779 121.887 122.820 -0.257 0.000 2.303 502 A HA 0.868 5.189 4.320 0.000 0.000 0.320 502 A C -0.447 177.092 177.584 -0.075 0.000 1.192 502 A CA -0.521 51.454 52.037 -0.104 0.000 0.821 502 A CB 1.596 20.561 19.000 -0.059 0.000 1.188 502 A HN 1.766 nan 8.150 nan 0.000 0.492 503 V N 2.311 122.204 119.914 -0.034 0.000 2.841 503 V HA 0.284 4.404 4.120 0.000 0.000 0.310 503 V C -0.837 175.254 176.094 -0.006 0.000 1.090 503 V CA -1.044 61.240 62.300 -0.026 0.000 0.930 503 V CB 2.226 34.030 31.823 -0.032 0.000 1.014 503 V HN 0.917 nan 8.190 nan 0.000 0.425 504 D N 2.316 122.712 120.400 -0.007 0.000 2.417 504 D HA 0.149 4.790 4.640 0.000 0.000 0.250 504 D C -0.118 176.179 176.300 -0.006 0.000 1.166 504 D CA 0.211 54.208 54.000 -0.004 0.000 0.881 504 D CB 1.808 42.603 40.800 -0.009 0.000 1.164 504 D HN 0.227 nan 8.370 nan 0.000 0.467 505 V N 5.444 125.357 119.914 -0.002 0.000 2.470 505 V HA 0.105 4.226 4.120 0.000 0.000 0.276 505 V C -1.848 174.237 176.094 -0.015 0.000 1.040 505 V CA -1.260 61.034 62.300 -0.010 0.000 1.008 505 V CB 0.661 32.480 31.823 -0.006 0.000 0.990 505 V HN 0.373 nan 8.190 nan 0.000 0.477 506 P HA 0.132 nan 4.420 nan 0.000 0.271 506 P C 0.916 178.193 177.300 -0.038 0.000 1.216 506 P CA -0.356 62.729 63.100 -0.024 0.000 0.771 506 P CB 0.502 32.185 31.700 -0.028 0.000 0.864 507 E N 1.071 121.255 120.200 -0.027 0.000 2.219 507 E HA -0.232 4.118 4.350 0.000 0.000 0.198 507 E C 1.108 177.622 176.600 -0.144 0.000 0.998 507 E CA 1.559 57.931 56.400 -0.047 0.000 0.818 507 E CB -0.746 28.971 29.700 0.029 0.000 0.741 507 E HN 0.298 nan 8.360 nan 0.000 0.477 508 S N 1.499 117.135 115.700 -0.107 0.000 2.389 508 S HA -0.296 4.174 4.470 0.000 0.000 0.229 508 S C 1.974 176.482 174.600 -0.154 0.000 1.048 508 S CA 1.803 59.928 58.200 -0.124 0.000 1.117 508 S CB -0.483 62.672 63.200 -0.074 0.000 1.020 508 S HN 0.335 nan 8.310 nan 0.000 0.430 509 R N 0.682 121.113 120.500 -0.115 0.000 2.189 509 R HA 0.070 4.410 4.340 0.000 0.000 0.223 509 R C 2.113 178.332 176.300 -0.134 0.000 1.092 509 R CA 0.865 56.899 56.100 -0.110 0.000 0.989 509 R CB -0.284 29.969 30.300 -0.078 0.000 0.876 509 R HN 0.461 nan 8.270 nan 0.000 0.457 510 I N -0.027 120.450 120.570 -0.155 0.000 2.193 510 I HA -0.165 4.005 4.170 0.000 0.000 0.240 510 I C 2.514 178.429 176.117 -0.337 0.000 1.084 510 I CA 1.084 62.284 61.300 -0.166 0.000 1.365 510 I CB -0.466 37.480 38.000 -0.090 0.000 1.064 510 I HN 0.193 nan 8.210 nan 0.000 0.410 511 A N 0.531 122.956 122.820 -0.659 0.000 1.892 511 A HA -0.309 4.011 4.320 0.000 0.000 0.218 511 A C 2.318 179.564 177.584 -0.563 0.000 1.188 511 A CA 2.257 53.539 52.037 -1.258 0.000 0.631 511 A CB -0.822 17.376 19.000 -1.337 0.000 0.822 511 A HN 0.538 nan 8.150 nan 0.000 0.447 512 E N -0.307 119.691 120.200 -0.335 0.000 2.023 512 E HA -0.212 4.138 4.350 0.000 0.000 0.196 512 E C 2.028 178.539 176.600 -0.149 0.000 1.003 512 E CA 1.369 57.656 56.400 -0.188 0.000 0.809 512 E CB -0.285 29.331 29.700 -0.141 0.000 0.755 512 E HN 0.584 nan 8.360 nan 0.000 0.449 513 L N 0.481 121.618 121.223 -0.143 0.000 2.043 513 L HA -0.268 4.072 4.340 0.000 0.000 0.212 513 L C 2.662 179.477 176.870 -0.091 0.000 1.075 513 L CA 1.399 56.179 54.840 -0.101 0.000 0.752 513 L CB -0.449 41.561 42.059 -0.081 0.000 0.891 513 L HN 0.293 nan 8.230 nan 0.000 0.432 514 A N -0.162 122.601 122.820 -0.096 0.000 1.865 514 A HA -0.253 4.068 4.320 0.000 0.000 0.217 514 A C 2.316 179.870 177.584 -0.050 0.000 1.191 514 A CA 1.816 53.841 52.037 -0.021 0.000 0.623 514 A CB -0.560 18.520 19.000 0.134 0.000 0.826 514 A HN 0.369 nan 8.150 nan 0.000 0.444 515 R N -0.643 119.831 120.500 -0.043 0.000 2.081 515 R HA -0.109 4.231 4.340 0.000 0.000 0.235 515 R C 2.524 178.784 176.300 -0.068 0.000 1.131 515 R CA 1.150 57.230 56.100 -0.033 0.000 0.960 515 R CB -0.647 29.640 30.300 -0.021 0.000 0.856 515 R HN 0.537 nan 8.270 nan 0.000 0.436 516 A N 2.090 124.864 122.820 -0.077 0.000 1.869 516 A HA -0.218 4.102 4.320 0.000 0.000 0.218 516 A C 2.124 179.646 177.584 -0.104 0.000 1.203 516 A CA 1.800 53.790 52.037 -0.078 0.000 0.638 516 A CB -0.570 18.386 19.000 -0.073 0.000 0.831 516 A HN 0.154 nan 8.150 nan 0.000 0.450 517 I N -0.262 120.218 120.570 -0.149 0.000 2.286 517 I HA -0.206 3.964 4.170 0.000 0.000 0.248 517 I C 2.417 178.348 176.117 -0.310 0.000 1.115 517 I CA 1.270 62.432 61.300 -0.230 0.000 1.392 517 I CB -1.447 36.366 38.000 -0.312 0.000 1.065 517 I HN 0.331 nan 8.210 nan 0.000 0.418 518 I N 0.957 121.348 120.570 -0.298 0.000 2.252 518 I HA -0.229 3.941 4.170 0.000 0.000 0.245 518 I C 2.535 178.590 176.117 -0.103 0.000 1.102 518 I CA 1.266 62.427 61.300 -0.232 0.000 1.385 518 I CB -0.372 37.565 38.000 -0.104 0.000 1.064 518 I HN 0.206 nan 8.210 nan 0.000 0.414 519 E N 0.865 121.019 120.200 -0.077 0.000 2.028 519 E HA -0.195 4.156 4.350 0.000 0.000 0.191 519 E C 2.332 178.907 176.600 -0.041 0.000 0.988 519 E CA 1.794 58.169 56.400 -0.043 0.000 0.799 519 E CB -0.142 29.537 29.700 -0.035 0.000 0.755 519 E HN 0.510 nan 8.360 nan 0.000 0.447 520 S N 0.992 116.658 115.700 -0.055 0.000 2.383 520 S HA -0.195 4.275 4.470 0.000 0.000 0.229 520 S C 1.953 176.534 174.600 -0.031 0.000 1.030 520 S CA 0.980 59.155 58.200 -0.042 0.000 1.002 520 S CB -0.245 62.926 63.200 -0.049 0.000 0.829 520 S HN 0.137 nan 8.310 nan 0.000 0.467 521 R N 0.948 121.422 120.500 -0.044 0.000 2.115 521 R HA 0.167 4.507 4.340 0.000 0.000 0.226 521 R C 1.728 178.034 176.300 0.010 0.000 1.100 521 R CA 0.666 56.761 56.100 -0.007 0.000 0.980 521 R CB -0.382 29.921 30.300 0.004 0.000 0.875 521 R HN 0.464 nan 8.270 nan 0.000 0.445 522 S N 0.000 115.700 115.700 -0.000 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.206 58.200 0.010 0.000 1.107 522 S CB 0.000 63.203 63.200 0.006 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517