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_2 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 0.060 0.000 1.109 301 T CA 0.000 62.129 62.100 0.047 0.000 1.349 301 T CB 0.000 68.899 68.868 0.052 0.000 0.612 302 T N 3.097 117.689 114.554 0.064 0.000 3.483 302 T HA 0.498 4.849 4.350 0.001 0.000 0.329 302 T C -0.911 173.835 174.700 0.077 0.000 1.014 302 T CA -0.666 61.479 62.100 0.075 0.000 1.056 302 T CB 0.639 69.557 68.868 0.084 0.000 1.090 302 T HN 0.451 nan 8.240 nan 0.000 0.460 303 I N 2.910 123.529 120.570 0.081 0.000 2.562 303 I HA 0.766 4.937 4.170 0.001 0.000 0.301 303 I C -0.202 175.969 176.117 0.090 0.000 1.003 303 I CA -1.149 60.203 61.300 0.087 0.000 1.127 303 I CB 1.717 39.774 38.000 0.095 0.000 1.304 303 I HN 0.381 nan 8.210 nan 0.000 0.446 304 V N 4.019 123.993 119.914 0.099 0.000 2.888 304 V HA 0.872 4.992 4.120 0.001 0.000 0.309 304 V C -1.024 175.142 176.094 0.120 0.000 1.114 304 V CA -0.331 62.032 62.300 0.106 0.000 0.940 304 V CB 2.065 33.957 31.823 0.116 0.000 1.021 304 V HN 0.974 nan 8.190 nan 0.000 0.426 305 A N 6.336 129.232 122.820 0.126 0.000 2.386 305 A HA 0.947 5.267 4.320 0.001 0.000 0.311 305 A C -1.538 176.144 177.584 0.163 0.000 1.068 305 A CA -0.624 51.499 52.037 0.144 0.000 0.743 305 A CB 1.639 20.724 19.000 0.141 0.000 1.258 305 A HN 0.889 nan 8.150 nan 0.000 0.429 306 L N 1.176 122.515 121.223 0.193 0.000 2.381 306 L HA 0.550 4.891 4.340 0.001 0.000 0.268 306 L C -0.243 176.786 176.870 0.265 0.000 0.997 306 L CA -0.600 54.382 54.840 0.237 0.000 0.818 306 L CB 2.451 44.674 42.059 0.274 0.000 1.310 306 L HN 0.792 nan 8.230 nan 0.000 0.416 307 K N 2.796 123.359 120.400 0.272 0.000 2.265 307 K HA 0.471 4.791 4.320 0.001 0.000 0.267 307 K C -1.474 175.309 176.600 0.306 0.000 0.994 307 K CA -0.473 55.938 56.287 0.208 0.000 0.860 307 K CB 1.101 33.691 32.500 0.151 0.000 1.099 307 K HN 0.430 nan 8.250 nan 0.000 0.448 308 Y N 2.071 122.461 120.300 0.150 0.000 2.633 308 Y HA 0.545 5.095 4.550 0.001 0.000 0.339 308 Y C -2.051 173.896 175.900 0.078 0.000 1.045 308 Y CA -2.567 55.590 58.100 0.094 0.000 1.098 308 Y CB 0.499 39.000 38.460 0.068 0.000 1.296 308 Y HN 0.400 nan 8.280 nan 0.000 0.494 309 P HA -0.222 nan 4.420 nan 0.000 0.217 309 P C 1.513 178.803 177.300 -0.017 0.000 1.162 309 P CA 2.944 66.087 63.100 0.071 0.000 0.901 309 P CB -0.440 31.342 31.700 0.136 0.000 0.793 310 G N -0.997 107.830 108.800 0.045 0.000 2.421 310 G HA2 0.107 4.067 3.960 0.001 0.000 0.216 310 G HA3 0.107 4.067 3.960 0.001 0.000 0.216 310 G C 0.981 175.771 174.900 -0.183 0.000 1.171 310 G CA 1.364 46.479 45.100 0.026 0.000 0.775 310 G HN 0.656 nan 8.290 nan 0.000 0.543 311 G N -1.613 106.651 108.800 -0.893 0.000 2.704 311 G HA2 0.491 4.452 3.960 0.001 0.000 0.118 311 G HA3 0.491 4.452 3.960 0.001 0.000 0.118 311 G C -1.315 173.198 174.900 -0.646 0.000 1.197 311 G CA 0.361 45.220 45.100 -0.401 0.000 1.152 311 G HN 1.029 nan 8.290 nan 0.000 0.571 312 V N -1.760 118.064 119.914 -0.150 0.000 2.823 312 V HA 0.886 5.007 4.120 0.001 0.000 0.312 312 V C -0.655 175.611 176.094 0.286 0.000 1.072 312 V CA -1.014 61.335 62.300 0.082 0.000 0.937 312 V CB 1.319 33.205 31.823 0.106 0.000 1.013 312 V HN 1.210 nan 8.190 nan 0.000 0.430 313 V N 5.001 125.111 119.914 0.327 0.000 2.680 313 V HA 0.839 4.959 4.120 0.001 0.000 0.309 313 V C -0.540 175.666 176.094 0.186 0.000 1.052 313 V CA -0.635 61.815 62.300 0.250 0.000 0.908 313 V CB 1.878 33.836 31.823 0.225 0.000 1.001 313 V HN 1.167 nan 8.190 nan 0.000 0.431 314 M N 6.183 125.872 119.600 0.147 0.000 2.326 314 M HA 0.872 5.353 4.480 0.001 0.000 0.292 314 M C -1.300 175.061 176.300 0.103 0.000 1.081 314 M CA -0.295 55.083 55.300 0.129 0.000 0.919 314 M CB 1.956 34.636 32.600 0.133 0.000 1.634 314 M HN 0.921 nan 8.290 nan 0.000 0.451 315 A N 2.946 125.825 122.820 0.098 0.000 2.520 315 A HA 0.924 5.245 4.320 0.001 0.000 0.298 315 A C -0.961 176.671 177.584 0.081 0.000 1.051 315 A CA -0.352 51.734 52.037 0.081 0.000 0.690 315 A CB 1.781 20.830 19.000 0.081 0.000 1.281 315 A HN 1.030 nan 8.150 nan 0.000 0.402 316 G N 0.964 109.803 108.800 0.065 0.000 2.620 316 G HA2 0.564 4.524 3.960 0.001 0.000 0.301 316 G HA3 0.564 4.524 3.960 0.001 0.000 0.301 316 G C -0.601 174.331 174.900 0.053 0.000 1.347 316 G CA -0.068 45.071 45.100 0.065 0.000 0.971 316 G HN 1.070 nan 8.290 nan 0.000 0.488 317 D N -0.632 119.801 120.400 0.055 0.000 2.232 317 D HA 0.131 4.771 4.640 0.001 0.000 0.242 317 D C 0.985 177.300 176.300 0.026 0.000 1.330 317 D CA -0.136 53.890 54.000 0.044 0.000 0.954 317 D CB 0.564 41.385 40.800 0.036 0.000 1.202 317 D HN 0.448 nan 8.370 nan 0.000 0.530 318 R N -1.461 119.047 120.500 0.014 0.000 2.566 318 R HA 0.234 4.574 4.340 0.001 0.000 0.388 318 R C 0.176 176.476 176.300 -0.000 0.000 0.989 318 R CA -0.693 55.410 56.100 0.004 0.000 1.164 318 R CB -0.337 29.961 30.300 -0.004 0.000 1.459 318 R HN 0.312 nan 8.270 nan 0.000 0.553 319 R N 1.774 122.274 120.500 -0.001 0.000 2.694 319 R HA 0.183 4.523 4.340 0.001 0.000 0.268 319 R C -0.671 175.631 176.300 0.004 0.000 1.061 319 R CA 0.393 56.490 56.100 -0.005 0.000 1.133 319 R CB 0.773 31.067 30.300 -0.010 0.000 1.020 319 R HN 0.100 nan 8.270 nan 0.000 0.475 320 S N 1.748 117.448 115.700 0.001 0.000 2.776 320 S HA 0.263 4.734 4.470 0.001 0.000 0.284 320 S C -1.309 173.292 174.600 0.001 0.000 1.160 320 S CA -0.602 57.602 58.200 0.006 0.000 1.051 320 S CB 1.195 64.399 63.200 0.008 0.000 1.037 320 S HN 0.694 nan 8.310 nan 0.000 0.485 321 T N 3.320 117.876 114.554 0.004 0.000 2.824 321 T HA 0.530 4.880 4.350 0.001 0.000 0.280 321 T C -0.925 173.777 174.700 0.002 0.000 0.995 321 T CA -0.341 61.760 62.100 0.001 0.000 1.009 321 T CB 1.307 70.176 68.868 0.002 0.000 0.955 321 T HN 0.732 nan 8.240 nan 0.000 0.452 322 Q N 3.754 123.554 119.800 -0.000 0.000 2.533 322 Q HA 0.506 4.846 4.340 0.001 0.000 0.251 322 Q C 0.373 176.372 176.000 -0.001 0.000 0.966 322 Q CA 0.014 55.817 55.803 -0.000 0.000 0.714 322 Q CB 0.491 29.228 28.738 -0.002 0.000 1.284 322 Q HN 1.193 nan 8.270 nan 0.000 0.478 323 G N 4.040 112.840 108.800 0.000 0.000 2.514 323 G HA2 -0.362 3.598 3.960 0.001 0.000 0.265 323 G HA3 -0.362 3.598 3.960 0.001 0.000 0.265 323 G C -0.140 174.760 174.900 0.000 0.000 1.150 323 G CA 0.121 45.222 45.100 0.000 0.000 0.959 323 G HN 0.898 nan 8.290 nan 0.000 0.556 324 N N -0.214 118.485 118.700 -0.002 0.000 2.538 324 N HA 0.466 5.206 4.740 0.001 0.000 0.291 324 N C 0.255 175.761 175.510 -0.007 0.000 1.323 324 N CA -0.101 52.947 53.050 -0.004 0.000 0.934 324 N CB 0.590 39.074 38.487 -0.004 0.000 1.255 324 N HN 0.687 nan 8.380 nan 0.000 0.509 325 M N 1.604 121.200 119.600 -0.006 0.000 2.204 325 M HA 0.368 4.849 4.480 0.001 0.000 0.293 325 M C -1.538 174.757 176.300 -0.008 0.000 0.994 325 M CA -0.718 54.578 55.300 -0.008 0.000 0.925 325 M CB 1.645 34.241 32.600 -0.006 0.000 1.577 325 M HN -0.016 nan 8.290 nan 0.000 0.439 326 I N 3.797 124.361 120.570 -0.011 0.000 2.752 326 I HA 0.011 4.181 4.170 0.001 0.000 0.287 326 I C 0.993 177.104 176.117 -0.009 0.000 1.188 326 I CA 0.903 62.196 61.300 -0.012 0.000 1.427 326 I CB 1.228 39.218 38.000 -0.017 0.000 1.365 326 I HN 0.840 nan 8.210 nan 0.000 0.585 327 S N 2.085 117.781 115.700 -0.007 0.000 2.993 327 S HA 0.588 5.058 4.470 0.001 0.000 0.257 327 S C 0.095 174.692 174.600 -0.004 0.000 0.997 327 S CA 0.002 58.199 58.200 -0.005 0.000 1.191 327 S CB 0.208 63.406 63.200 -0.003 0.000 1.143 327 S HN 0.988 nan 8.310 nan 0.000 0.655 328 G N 1.535 110.332 108.800 -0.006 0.000 2.596 328 G HA2 0.536 4.497 3.960 0.001 0.000 0.296 328 G HA3 0.536 4.497 3.960 0.001 0.000 0.296 328 G C -0.622 174.271 174.900 -0.011 0.000 1.513 328 G CA -0.991 44.106 45.100 -0.005 0.000 0.851 328 G HN 0.239 nan 8.290 nan 0.000 0.548 329 R N -0.049 120.442 120.500 -0.015 0.000 2.504 329 R HA 0.284 4.624 4.340 0.001 0.000 0.396 329 R C -0.478 175.806 176.300 -0.027 0.000 0.896 329 R CA 0.067 56.151 56.100 -0.026 0.000 1.152 329 R CB 0.719 30.998 30.300 -0.036 0.000 1.681 329 R HN 0.484 nan 8.270 nan 0.000 0.537 330 D N 0.130 120.522 120.400 -0.015 0.000 2.640 330 D HA 0.039 4.680 4.640 0.001 0.000 0.282 330 D C -0.100 176.197 176.300 -0.005 0.000 1.558 330 D CA -0.225 53.768 54.000 -0.011 0.000 0.820 330 D CB 0.149 40.943 40.800 -0.009 0.000 1.243 330 D HN -0.067 nan 8.370 nan 0.000 0.456 331 V N 1.769 121.683 119.914 0.000 0.000 2.572 331 V HA 0.168 4.289 4.120 0.001 0.000 0.291 331 V C 0.998 177.082 176.094 -0.015 0.000 1.039 331 V CA -0.344 61.961 62.300 0.009 0.000 1.055 331 V CB 0.726 32.564 31.823 0.025 0.000 0.969 331 V HN 0.050 nan 8.190 nan 0.000 0.482 332 R N 4.493 124.966 120.500 -0.045 0.000 2.291 332 R HA 0.195 4.535 4.340 0.001 0.000 0.333 332 R C 0.540 176.733 176.300 -0.178 0.000 1.082 332 R CA -0.054 55.937 56.100 -0.182 0.000 0.948 332 R CB 0.472 30.566 30.300 -0.342 0.000 1.009 332 R HN 0.690 nan 8.270 nan 0.000 0.460 333 K N 0.744 121.081 120.400 -0.105 0.000 2.352 333 K HA 0.132 4.453 4.320 0.001 0.000 0.194 333 K C 0.340 176.971 176.600 0.052 0.000 1.038 333 K CA 0.379 56.685 56.287 0.032 0.000 1.023 333 K CB 0.838 33.374 32.500 0.059 0.000 0.840 333 K HN 0.163 nan 8.250 nan 0.000 0.519 334 V N 1.648 121.491 119.914 -0.119 0.000 2.495 334 V HA 0.338 4.458 4.120 0.001 0.000 0.298 334 V C -1.102 174.871 176.094 -0.201 0.000 1.031 334 V CA -0.877 61.408 62.300 -0.024 0.000 0.871 334 V CB 0.864 32.693 31.823 0.010 0.000 0.988 334 V HN 0.021 nan 8.190 nan 0.000 0.432 335 Y N 3.152 123.493 120.300 0.068 0.000 2.512 335 Y HA 0.603 5.154 4.550 0.001 0.000 0.348 335 Y C 0.131 176.063 175.900 0.054 0.000 0.990 335 Y CA -0.966 57.168 58.100 0.057 0.000 1.033 335 Y CB 1.862 40.358 38.460 0.061 0.000 1.259 335 Y HN 0.443 nan 8.280 nan 0.000 0.461 336 I N 2.539 123.222 120.570 0.189 0.000 2.379 336 I HA 0.095 4.265 4.170 0.001 0.000 0.290 336 I C 0.508 176.681 176.117 0.092 0.000 1.063 336 I CA 0.196 61.563 61.300 0.112 0.000 1.351 336 I CB 1.134 39.168 38.000 0.056 0.000 1.410 336 I HN 0.824 nan 8.210 nan 0.000 0.505 337 T N 3.477 118.063 114.554 0.053 0.000 2.852 337 T HA -0.005 4.346 4.350 0.001 0.000 0.256 337 T C 0.310 174.958 174.700 -0.087 0.000 1.038 337 T CA 0.613 62.684 62.100 -0.049 0.000 1.141 337 T CB -0.082 68.697 68.868 -0.148 0.000 0.869 337 T HN 0.826 nan 8.240 nan 0.000 0.439 338 D N -0.433 119.937 120.400 -0.049 0.000 2.825 338 D HA 0.155 4.795 4.640 0.001 0.000 0.327 338 D C -0.111 176.167 176.300 -0.036 0.000 1.277 338 D CA -0.591 53.387 54.000 -0.037 0.000 0.950 338 D CB 0.118 40.898 40.800 -0.034 0.000 1.438 338 D HN -0.229 nan 8.370 nan 0.000 0.526 339 D N -0.874 119.484 120.400 -0.070 0.000 2.170 339 D HA -0.199 4.441 4.640 0.001 0.000 0.193 339 D C 0.561 176.601 176.300 -0.432 0.000 1.004 339 D CA 1.801 55.645 54.000 -0.259 0.000 0.860 339 D CB -0.029 40.593 40.800 -0.297 0.000 0.931 339 D HN 0.423 nan 8.370 nan 0.000 0.448 340 Y N -0.622 119.705 120.300 0.046 0.000 2.682 340 Y HA 0.225 4.775 4.550 0.000 0.000 0.251 340 Y C 0.029 176.006 175.900 0.130 0.000 1.172 340 Y CA -0.202 57.948 58.100 0.083 0.000 1.186 340 Y CB 1.024 39.548 38.460 0.106 0.000 1.216 340 Y HN -0.283 nan 8.280 nan 0.000 0.540 341 T N 0.683 115.354 114.554 0.196 0.000 2.928 341 T HA 0.788 5.138 4.350 0.001 0.000 0.296 341 T C -0.522 174.262 174.700 0.141 0.000 1.000 341 T CA -0.706 61.515 62.100 0.203 0.000 0.989 341 T CB 1.636 70.604 68.868 0.166 0.000 1.005 341 T HN 0.130 nan 8.240 nan 0.000 0.442 342 A N 2.049 124.972 122.820 0.173 0.000 2.374 342 A HA 0.912 5.233 4.320 0.001 0.000 0.317 342 A C -0.167 177.531 177.584 0.190 0.000 1.094 342 A CA -0.885 51.248 52.037 0.160 0.000 0.765 342 A CB 1.854 20.938 19.000 0.140 0.000 1.268 342 A HN 0.712 nan 8.150 nan 0.000 0.438 343 T N 0.728 115.403 114.554 0.202 0.000 2.928 343 T HA 0.626 4.976 4.350 0.001 0.000 0.296 343 T C -0.078 174.752 174.700 0.217 0.000 1.000 343 T CA 0.243 62.464 62.100 0.200 0.000 0.989 343 T CB 0.850 69.846 68.868 0.214 0.000 1.005 343 T HN 1.372 nan 8.240 nan 0.000 0.442 344 G N 3.495 112.401 108.800 0.176 0.000 2.400 344 G HA2 0.698 4.658 3.960 0.001 0.000 0.333 344 G HA3 0.698 4.658 3.960 0.001 0.000 0.333 344 G C -1.050 173.941 174.900 0.152 0.000 1.143 344 G CA -0.851 44.355 45.100 0.177 0.000 0.914 344 G HN 0.823 nan 8.290 nan 0.000 0.480 345 I N -0.268 120.403 120.570 0.169 0.000 2.534 345 I HA 0.756 4.926 4.170 0.001 0.000 0.288 345 I C 0.144 176.340 176.117 0.131 0.000 1.077 345 I CA -1.573 59.819 61.300 0.152 0.000 1.051 345 I CB 1.478 39.592 38.000 0.191 0.000 1.234 345 I HN 0.651 nan 8.210 nan 0.000 0.425 346 A N 3.447 126.333 122.820 0.110 0.000 2.282 346 A HA 1.057 5.377 4.320 0.001 0.000 0.324 346 A C 0.597 178.225 177.584 0.073 0.000 1.119 346 A CA -0.166 51.922 52.037 0.086 0.000 0.880 346 A CB 0.430 19.477 19.000 0.078 0.000 1.294 346 A HN 2.144 nan 8.150 nan 0.000 0.493 347 G N -1.057 107.776 108.800 0.054 0.000 2.584 347 G HA2 -0.001 3.959 3.960 0.001 0.000 0.229 347 G HA3 -0.001 3.959 3.960 0.001 0.000 0.229 347 G C 0.084 174.996 174.900 0.019 0.000 1.320 347 G CA -0.208 44.914 45.100 0.036 0.000 0.891 347 G HN 1.630 nan 8.290 nan 0.000 0.573 348 T N 1.427 115.980 114.554 -0.002 0.000 2.765 348 T HA 0.347 4.697 4.350 0.001 0.000 0.275 348 T C 1.837 176.519 174.700 -0.030 0.000 1.007 348 T CA 1.235 63.321 62.100 -0.023 0.000 1.175 348 T CB 0.844 69.684 68.868 -0.047 0.000 0.993 348 T HN 1.832 nan 8.240 nan 0.000 0.510 349 A N 3.883 126.694 122.820 -0.014 0.000 1.972 349 A HA 0.093 4.413 4.320 0.001 0.000 0.219 349 A C 2.537 180.106 177.584 -0.026 0.000 1.169 349 A CA 1.468 53.504 52.037 -0.002 0.000 0.635 349 A CB -0.824 18.183 19.000 0.012 0.000 0.810 349 A HN 0.949 nan 8.150 nan 0.000 0.446 350 A N -0.340 122.450 122.820 -0.051 0.000 1.902 350 A HA -0.030 4.291 4.320 0.001 0.000 0.217 350 A C 2.144 179.647 177.584 -0.136 0.000 1.181 350 A CA 1.951 53.943 52.037 -0.075 0.000 0.623 350 A CB -0.868 18.089 19.000 -0.072 0.000 0.818 350 A HN 0.534 nan 8.150 nan 0.000 0.443 351 V N -0.450 119.347 119.914 -0.195 0.000 2.719 351 V HA -0.072 4.048 4.120 0.001 0.000 0.252 351 V C 2.853 178.718 176.094 -0.382 0.000 1.065 351 V CA 1.289 63.356 62.300 -0.388 0.000 1.086 351 V CB -1.431 30.096 31.823 -0.493 0.000 0.700 351 V HN 0.589 nan 8.190 nan 0.000 0.467 352 A N 1.088 123.813 122.820 -0.157 0.000 1.841 352 A HA -0.178 4.142 4.320 0.001 0.000 0.216 352 A C 2.356 179.919 177.584 -0.034 0.000 1.199 352 A CA 2.487 54.513 52.037 -0.018 0.000 0.621 352 A CB -0.946 18.088 19.000 0.056 0.000 0.835 352 A HN 0.354 nan 8.150 nan 0.000 0.445 353 V N 0.374 120.257 119.914 -0.053 0.000 2.490 353 V HA -0.249 3.871 4.120 0.001 0.000 0.250 353 V C 2.468 178.457 176.094 -0.175 0.000 1.061 353 V CA 2.226 64.441 62.300 -0.142 0.000 1.064 353 V CB -0.940 30.866 31.823 -0.030 0.000 0.670 353 V HN 0.756 nan 8.190 nan 0.000 0.461 354 E N 0.014 120.134 120.200 -0.133 0.000 2.028 354 E HA -0.202 4.148 4.350 0.001 0.000 0.191 354 E C 2.205 178.796 176.600 -0.015 0.000 0.988 354 E CA 1.360 57.693 56.400 -0.112 0.000 0.799 354 E CB -0.143 29.456 29.700 -0.168 0.000 0.755 354 E HN 0.452 nan 8.360 nan 0.000 0.447 355 F N 1.281 121.168 119.950 -0.104 0.000 2.025 355 F HA -0.201 4.326 4.527 0.000 0.000 0.297 355 F C 2.597 178.346 175.800 -0.086 0.000 1.132 355 F CA 1.204 59.142 58.000 -0.103 0.000 1.191 355 F CB -1.455 37.470 39.000 -0.124 0.000 0.963 355 F HN 0.141 nan 8.300 nan 0.000 0.481 356 A N -0.025 122.832 122.820 0.062 0.000 1.869 356 A HA -0.304 4.016 4.320 0.001 0.000 0.218 356 A C 2.437 179.961 177.584 -0.100 0.000 1.203 356 A CA 2.427 54.406 52.037 -0.097 0.000 0.638 356 A CB -1.056 17.610 19.000 -0.558 0.000 0.831 356 A HN 0.379 nan 8.150 nan 0.000 0.450 357 R N -0.744 119.649 120.500 -0.178 0.000 2.083 357 R HA -0.155 4.186 4.340 0.001 0.000 0.237 357 R C 2.148 178.438 176.300 -0.018 0.000 1.137 357 R CA 1.929 57.964 56.100 -0.109 0.000 0.951 357 R CB -0.482 29.750 30.300 -0.113 0.000 0.851 357 R HN 0.475 nan 8.270 nan 0.000 0.434 358 L N 0.221 121.461 121.223 0.029 0.000 2.027 358 L HA -0.170 4.170 4.340 0.001 0.000 0.206 358 L C 2.177 179.114 176.870 0.112 0.000 1.074 358 L CA 1.765 56.642 54.840 0.062 0.000 0.745 358 L CB -1.082 41.028 42.059 0.085 0.000 0.898 358 L HN 0.236 nan 8.230 nan 0.000 0.433 359 Y N 1.131 121.415 120.300 -0.026 0.000 2.014 359 Y HA -0.340 4.211 4.550 0.000 0.000 0.272 359 Y C 2.527 178.408 175.900 -0.032 0.000 1.164 359 Y CA 1.834 59.900 58.100 -0.057 0.000 1.114 359 Y CB -1.273 37.123 38.460 -0.106 0.000 0.961 359 Y HN 0.313 nan 8.280 nan 0.000 0.489 360 A N -0.447 122.308 122.820 -0.108 0.000 1.940 360 A HA -0.254 4.067 4.320 0.001 0.000 0.221 360 A C 2.463 179.991 177.584 -0.093 0.000 1.190 360 A CA 2.807 54.734 52.037 -0.182 0.000 0.647 360 A CB -1.455 17.492 19.000 -0.089 0.000 0.821 360 A HN 0.384 nan 8.150 nan 0.000 0.457 361 V N -0.406 119.492 119.914 -0.027 0.000 2.358 361 V HA -0.243 3.878 4.120 0.001 0.000 0.246 361 V C 2.479 178.600 176.094 0.045 0.000 1.047 361 V CA 2.175 64.477 62.300 0.004 0.000 1.035 361 V CB -0.730 31.089 31.823 -0.006 0.000 0.658 361 V HN 0.719 nan 8.190 nan 0.000 0.452 362 E N 0.053 120.286 120.200 0.054 0.000 2.077 362 E HA -0.197 4.153 4.350 0.001 0.000 0.193 362 E C 2.282 178.960 176.600 0.131 0.000 0.989 362 E CA 1.271 57.745 56.400 0.124 0.000 0.800 362 E CB -0.084 29.701 29.700 0.141 0.000 0.746 362 E HN 0.536 nan 8.360 nan 0.000 0.452 363 L N 0.623 121.842 121.223 -0.008 0.000 1.970 363 L HA -0.230 4.111 4.340 0.001 0.000 0.212 363 L C 2.758 179.665 176.870 0.061 0.000 1.071 363 L CA 1.814 56.633 54.840 -0.036 0.000 0.751 363 L CB -0.556 41.367 42.059 -0.227 0.000 0.889 363 L HN 0.268 nan 8.230 nan 0.000 0.432 364 E N -0.815 119.408 120.200 0.038 0.000 2.153 364 E HA -0.296 4.055 4.350 0.001 0.000 0.194 364 E C 2.181 178.847 176.600 0.109 0.000 0.988 364 E CA 1.105 57.541 56.400 0.061 0.000 0.811 364 E CB -0.113 29.608 29.700 0.036 0.000 0.746 364 E HN 0.510 nan 8.360 nan 0.000 0.466 365 H N -0.866 118.229 119.070 0.041 0.000 2.353 365 H HA -0.209 4.347 4.556 0.000 0.000 0.300 365 H C 1.966 177.334 175.328 0.068 0.000 1.090 365 H CA 1.837 57.913 56.048 0.046 0.000 1.327 365 H CB -0.173 29.619 29.762 0.050 0.000 1.383 365 H HN 0.321 nan 8.280 nan 0.000 0.508 366 Y N 1.644 121.892 120.300 -0.087 0.000 2.145 366 Y HA -0.216 4.335 4.550 0.001 0.000 0.286 366 Y C 2.799 178.638 175.900 -0.101 0.000 1.145 366 Y CA 2.137 60.159 58.100 -0.131 0.000 1.148 366 Y CB -0.376 38.059 38.460 -0.042 0.000 0.981 366 Y HN 0.317 nan 8.280 nan 0.000 0.507 367 E N 0.256 120.484 120.200 0.047 0.000 2.038 367 E HA -0.276 4.074 4.350 0.001 0.000 0.195 367 E C 2.136 178.673 176.600 -0.105 0.000 1.000 367 E CA 1.821 58.213 56.400 -0.013 0.000 0.803 367 E CB -0.150 29.585 29.700 0.057 0.000 0.750 367 E HN 0.466 nan 8.360 nan 0.000 0.448 368 K N 0.046 120.398 120.400 -0.079 0.000 2.152 368 K HA -0.158 4.163 4.320 0.001 0.000 0.206 368 K C 2.257 178.768 176.600 -0.149 0.000 1.048 368 K CA 1.058 57.296 56.287 -0.082 0.000 0.933 368 K CB -0.067 32.414 32.500 -0.032 0.000 0.721 368 K HN 0.251 nan 8.250 nan 0.000 0.447 369 L N 0.541 121.607 121.223 -0.261 0.000 2.034 369 L HA -0.111 4.229 4.340 0.001 0.000 0.203 369 L C 1.979 178.666 176.870 -0.305 0.000 1.074 369 L CA 0.962 55.623 54.840 -0.298 0.000 0.748 369 L CB -0.054 41.757 42.059 -0.414 0.000 0.905 369 L HN 0.077 nan 8.230 nan 0.000 0.439 370 E N -0.297 119.618 120.200 -0.476 0.000 2.478 370 E HA 0.064 4.414 4.350 0.001 0.000 0.194 370 E C 1.471 177.924 176.600 -0.244 0.000 1.045 370 E CA 0.757 56.900 56.400 -0.429 0.000 0.868 370 E CB 0.420 29.663 29.700 -0.763 0.000 0.885 370 E HN 0.503 nan 8.360 nan 0.000 0.505 371 G N 0.411 109.095 108.800 -0.194 0.000 2.176 371 G HA2 -0.267 3.694 3.960 0.001 0.000 0.253 371 G HA3 -0.267 3.694 3.960 0.001 0.000 0.253 371 G C 0.243 175.118 174.900 -0.042 0.000 0.979 371 G CA 0.455 45.499 45.100 -0.092 0.000 0.641 371 G HN 0.164 nan 8.290 nan 0.000 0.530 372 V N 1.701 121.592 119.914 -0.038 0.000 2.808 372 V HA 0.581 4.701 4.120 0.001 0.000 0.308 372 V C -2.060 174.122 176.094 0.147 0.000 1.099 372 V CA -1.424 60.911 62.300 0.059 0.000 0.920 372 V CB 2.595 34.469 31.823 0.085 0.000 1.014 372 V HN 0.128 nan 8.190 nan 0.000 0.425 373 P HA 0.190 nan 4.420 nan 0.000 0.270 373 P C -0.312 177.123 177.300 0.226 0.000 1.223 373 P CA -0.138 63.079 63.100 0.196 0.000 0.785 373 P CB 0.876 32.652 31.700 0.127 0.000 0.923 374 L N 0.802 122.106 121.223 0.136 0.000 2.473 374 L HA 0.091 4.432 4.340 0.001 0.000 0.268 374 L C 1.224 178.102 176.870 0.014 0.000 1.215 374 L CA -0.035 54.774 54.840 -0.051 0.000 0.823 374 L CB -0.352 41.553 42.059 -0.257 0.000 1.099 374 L HN 0.397 nan 8.230 nan 0.000 0.483 375 T N 0.566 115.124 114.554 0.008 0.000 2.906 375 T HA -0.102 4.249 4.350 0.001 0.000 0.320 375 T C 0.842 175.569 174.700 0.044 0.000 1.088 375 T CA -0.161 61.977 62.100 0.065 0.000 1.120 375 T CB 0.318 69.215 68.868 0.048 0.000 1.000 375 T HN 0.426 nan 8.240 nan 0.000 0.550 376 F N 1.791 121.712 119.950 -0.047 0.000 2.161 376 F HA -0.093 4.434 4.527 0.001 0.000 0.300 376 F C 2.370 178.117 175.800 -0.088 0.000 1.089 376 F CA 1.468 59.432 58.000 -0.060 0.000 1.282 376 F CB -0.839 38.123 39.000 -0.064 0.000 1.010 376 F HN 0.701 nan 8.300 nan 0.000 0.485 377 A N 0.257 123.047 122.820 -0.051 0.000 1.892 377 A HA -0.144 4.176 4.320 0.001 0.000 0.218 377 A C 2.559 179.979 177.584 -0.273 0.000 1.188 377 A CA 1.993 53.929 52.037 -0.168 0.000 0.631 377 A CB -1.795 17.176 19.000 -0.048 0.000 0.822 377 A HN 0.497 nan 8.150 nan 0.000 0.447 378 G N -0.440 108.238 108.800 -0.202 0.000 2.453 378 G HA2 -0.254 3.706 3.960 0.001 0.000 0.215 378 G HA3 -0.254 3.706 3.960 0.001 0.000 0.215 378 G C 1.637 176.385 174.900 -0.255 0.000 1.201 378 G CA 1.133 46.096 45.100 -0.228 0.000 0.784 378 G HN 0.581 nan 8.290 nan 0.000 0.545 379 K N -0.055 120.195 120.400 -0.250 0.000 2.107 379 K HA -0.125 4.195 4.320 0.001 0.000 0.211 379 K C 2.423 178.873 176.600 -0.251 0.000 1.049 379 K CA 1.379 57.550 56.287 -0.193 0.000 0.927 379 K CB -0.330 32.037 32.500 -0.222 0.000 0.714 379 K HN 0.341 nan 8.250 nan 0.000 0.452 380 I N 1.031 121.298 120.570 -0.505 0.000 2.179 380 I HA -0.302 3.868 4.170 0.001 0.000 0.242 380 I C 2.254 178.086 176.117 -0.475 0.000 1.088 380 I CA 1.193 62.164 61.300 -0.548 0.000 1.357 380 I CB -0.304 37.168 38.000 -0.880 0.000 1.051 380 I HN 0.245 nan 8.210 nan 0.000 0.409 381 N N 0.654 119.085 118.700 -0.448 0.000 2.120 381 N HA -0.167 4.574 4.740 0.001 0.000 0.188 381 N C 1.935 177.329 175.510 -0.193 0.000 1.024 381 N CA 1.236 54.099 53.050 -0.311 0.000 0.852 381 N CB 0.065 38.424 38.487 -0.212 0.000 1.003 381 N HN 0.030 nan 8.380 nan 0.000 0.424 382 R N 0.726 121.121 120.500 -0.174 0.000 2.080 382 R HA -0.089 4.252 4.340 0.001 0.000 0.236 382 R C 2.242 178.387 176.300 -0.259 0.000 1.137 382 R CA 0.744 56.766 56.100 -0.130 0.000 0.943 382 R CB -1.495 28.796 30.300 -0.016 0.000 0.846 382 R HN 0.368 nan 8.270 nan 0.000 0.431 383 L N 0.537 121.487 121.223 -0.455 0.000 2.013 383 L HA -0.220 4.120 4.340 0.001 0.000 0.212 383 L C 2.268 178.781 176.870 -0.594 0.000 1.073 383 L CA 1.805 56.121 54.840 -0.873 0.000 0.753 383 L CB -0.442 40.949 42.059 -1.114 0.000 0.890 383 L HN 0.228 nan 8.230 nan 0.000 0.432 384 A N 0.025 122.739 122.820 -0.176 0.000 1.908 384 A HA -0.232 4.088 4.320 0.001 0.000 0.218 384 A C 2.094 179.678 177.584 -0.001 0.000 1.181 384 A CA 1.918 54.044 52.037 0.148 0.000 0.627 384 A CB -0.763 18.378 19.000 0.234 0.000 0.818 384 A HN 0.506 nan 8.150 nan 0.000 0.445 385 I N -1.291 119.243 120.570 -0.060 0.000 2.099 385 I HA -0.344 3.826 4.170 0.001 0.000 0.239 385 I C 2.707 178.777 176.117 -0.080 0.000 1.066 385 I CA 2.083 63.357 61.300 -0.043 0.000 1.324 385 I CB -0.349 37.626 38.000 -0.042 0.000 1.037 385 I HN 0.426 nan 8.210 nan 0.000 0.401 386 M N 0.363 119.860 119.600 -0.173 0.000 2.103 386 M HA -0.283 4.197 4.480 0.001 0.000 0.255 386 M C 2.234 178.424 176.300 -0.182 0.000 1.074 386 M CA 1.999 57.179 55.300 -0.202 0.000 1.090 386 M CB -0.137 32.205 32.600 -0.430 0.000 1.325 386 M HN 0.076 nan 8.290 nan 0.000 0.403 387 V N -0.369 119.359 119.914 -0.310 0.000 2.358 387 V HA -0.274 3.846 4.120 0.001 0.000 0.246 387 V C 2.337 178.448 176.094 0.029 0.000 1.047 387 V CA 2.241 64.445 62.300 -0.161 0.000 1.035 387 V CB -0.881 30.827 31.823 -0.193 0.000 0.658 387 V HN 0.523 nan 8.190 nan 0.000 0.452 388 R N 0.706 121.220 120.500 0.024 0.000 2.081 388 R HA -0.099 4.241 4.340 0.001 0.000 0.235 388 R C 1.974 178.304 176.300 0.050 0.000 1.131 388 R CA 1.524 57.653 56.100 0.049 0.000 0.960 388 R CB -0.658 29.671 30.300 0.048 0.000 0.856 388 R HN 0.530 nan 8.270 nan 0.000 0.436 389 G N -0.373 108.455 108.800 0.045 0.000 3.229 389 G HA2 -0.163 3.798 3.960 0.001 0.000 0.214 389 G HA3 -0.163 3.798 3.960 0.001 0.000 0.214 389 G C 0.380 175.326 174.900 0.077 0.000 1.256 389 G CA 0.231 45.362 45.100 0.052 0.000 1.042 389 G HN 0.434 nan 8.290 nan 0.000 0.497 390 N N -0.999 117.759 118.700 0.095 0.000 2.081 390 N HA 0.134 4.875 4.740 0.001 0.000 0.230 390 N C 1.553 177.105 175.510 0.071 0.000 1.351 390 N CA -0.383 52.728 53.050 0.101 0.000 0.840 390 N CB 0.021 38.636 38.487 0.215 0.000 1.189 390 N HN 0.129 nan 8.380 nan 0.000 0.503 391 L N 0.257 121.517 121.223 0.061 0.000 2.046 391 L HA -0.036 4.304 4.340 0.001 0.000 0.208 391 L C 2.167 179.056 176.870 0.030 0.000 1.077 391 L CA 1.643 56.511 54.840 0.046 0.000 0.747 391 L CB -0.438 41.645 42.059 0.040 0.000 0.896 391 L HN 0.302 nan 8.230 nan 0.000 0.432 392 A N 0.029 122.864 122.820 0.024 0.000 1.896 392 A HA -0.347 3.974 4.320 0.001 0.000 0.220 392 A C 2.430 180.019 177.584 0.008 0.000 1.206 392 A CA 2.446 54.492 52.037 0.014 0.000 0.647 392 A CB -1.080 17.927 19.000 0.012 0.000 0.828 392 A HN 0.570 nan 8.150 nan 0.000 0.455 393 A N -0.471 122.352 122.820 0.005 0.000 1.845 393 A HA 0.125 4.445 4.320 0.001 0.000 0.215 393 A C 2.589 180.171 177.584 -0.004 0.000 1.195 393 A CA 2.633 54.665 52.037 -0.008 0.000 0.616 393 A CB -1.322 17.663 19.000 -0.025 0.000 0.832 393 A HN 1.352 nan 8.150 nan 0.000 0.443 394 A N -1.078 121.747 122.820 0.008 0.000 1.986 394 A HA -0.206 4.114 4.320 0.001 0.000 0.220 394 A C 2.169 179.761 177.584 0.013 0.000 1.171 394 A CA 2.162 54.208 52.037 0.016 0.000 0.640 394 A CB -0.555 18.469 19.000 0.039 0.000 0.811 394 A HN 0.465 nan 8.150 nan 0.000 0.451 395 M N -0.761 118.847 119.600 0.013 0.000 2.080 395 M HA -0.202 4.279 4.480 0.001 0.000 0.260 395 M C 2.257 178.559 176.300 0.005 0.000 1.068 395 M CA 1.801 57.107 55.300 0.010 0.000 1.109 395 M CB -1.413 31.192 32.600 0.009 0.000 1.342 395 M HN 0.575 nan 8.290 nan 0.000 0.405 396 Q N -1.656 118.145 119.800 0.001 0.000 2.096 396 Q HA 0.024 4.365 4.340 0.001 0.000 0.197 396 Q C 1.773 177.771 176.000 -0.003 0.000 0.964 396 Q CA 1.333 57.134 55.803 -0.002 0.000 0.838 396 Q CB 0.173 28.908 28.738 -0.005 0.000 0.906 396 Q HN 0.709 nan 8.270 nan 0.000 0.444 397 G N -1.063 107.734 108.800 -0.006 0.000 4.073 397 G HA2 -0.059 3.901 3.960 0.001 0.000 0.183 397 G HA3 -0.059 3.901 3.960 0.001 0.000 0.183 397 G C -0.362 174.531 174.900 -0.012 0.000 0.873 397 G CA -0.592 44.504 45.100 -0.007 0.000 0.937 397 G HN 0.038 nan 8.290 nan 0.000 0.344 398 L N 2.895 124.105 121.223 -0.022 0.000 2.530 398 L HA 0.385 4.725 4.340 0.001 0.000 0.247 398 L C 0.189 177.037 176.870 -0.037 0.000 1.416 398 L CA 0.112 54.927 54.840 -0.041 0.000 1.202 398 L CB -0.326 41.696 42.059 -0.062 0.000 1.415 398 L HN 0.273 nan 8.230 nan 0.000 0.443 399 L N 1.895 123.109 121.223 -0.014 0.000 2.265 399 L HA 0.685 5.026 4.340 0.001 0.000 0.288 399 L C 0.191 177.074 176.870 0.021 0.000 1.058 399 L CA -0.298 54.551 54.840 0.014 0.000 0.809 399 L CB 0.776 42.850 42.059 0.026 0.000 1.179 399 L HN 0.367 nan 8.230 nan 0.000 0.429 400 A N 5.825 128.683 122.820 0.063 0.000 2.332 400 A HA 0.687 5.007 4.320 0.001 0.000 0.300 400 A C -1.547 176.181 177.584 0.240 0.000 1.153 400 A CA -0.450 51.658 52.037 0.119 0.000 0.764 400 A CB 0.918 19.907 19.000 -0.019 0.000 1.174 400 A HN 0.604 nan 8.150 nan 0.000 0.467 401 L N 5.362 126.683 121.223 0.163 0.000 2.318 401 L HA 0.552 4.892 4.340 0.001 0.000 0.277 401 L C -2.260 174.669 176.870 0.098 0.000 1.008 401 L CA -1.613 53.303 54.840 0.127 0.000 0.846 401 L CB 1.965 44.088 42.059 0.106 0.000 1.220 401 L HN 0.484 nan 8.230 nan 0.000 0.423 402 P HA 0.269 nan 4.420 nan 0.000 0.278 402 P C -1.296 176.050 177.300 0.076 0.000 1.258 402 P CA -0.544 62.523 63.100 -0.055 0.000 0.811 402 P CB 1.714 33.166 31.700 -0.415 0.000 1.063 403 L N 1.719 123.002 121.223 0.101 0.000 2.441 403 L HA 0.389 4.730 4.340 0.001 0.000 0.270 403 L C -1.178 175.802 176.870 0.183 0.000 0.973 403 L CA -1.149 53.803 54.840 0.187 0.000 0.842 403 L CB 1.716 43.866 42.059 0.151 0.000 1.239 403 L HN 0.204 nan 8.230 nan 0.000 0.406 404 L N 4.842 126.222 121.223 0.261 0.000 2.295 404 L HA 0.799 5.140 4.340 0.001 0.000 0.285 404 L C -0.327 176.703 176.870 0.267 0.000 1.035 404 L CA 0.065 55.058 54.840 0.255 0.000 0.806 404 L CB 1.522 43.764 42.059 0.305 0.000 1.214 404 L HN 0.635 nan 8.230 nan 0.000 0.426 405 A N 3.367 126.340 122.820 0.254 0.000 2.356 405 A HA 0.941 5.262 4.320 0.001 0.000 0.310 405 A C -0.317 177.433 177.584 0.276 0.000 1.075 405 A CA 0.150 52.333 52.037 0.243 0.000 0.746 405 A CB 1.335 20.450 19.000 0.191 0.000 1.221 405 A HN 0.937 nan 8.150 nan 0.000 0.443 406 G N -0.494 108.458 108.800 0.253 0.000 2.649 406 G HA2 0.525 4.485 3.960 0.001 0.000 0.290 406 G HA3 0.525 4.485 3.960 0.001 0.000 0.290 406 G C -2.144 172.772 174.900 0.027 0.000 1.426 406 G CA -0.420 44.823 45.100 0.239 0.000 0.794 406 G HN 0.878 nan 8.290 nan 0.000 0.483 407 Y N 0.973 121.229 120.300 -0.074 0.000 2.338 407 Y HA 0.469 5.019 4.550 0.001 0.000 0.328 407 Y C -0.681 175.022 175.900 -0.328 0.000 0.965 407 Y CA -0.859 57.139 58.100 -0.169 0.000 1.208 407 Y CB 1.867 40.349 38.460 0.035 0.000 1.132 407 Y HN 0.471 nan 8.280 nan 0.000 0.469 408 D N 6.386 126.351 120.400 -0.725 0.000 2.359 408 D HA 0.042 4.683 4.640 0.001 0.000 0.250 408 D C 1.361 177.353 176.300 -0.515 0.000 1.264 408 D CA 0.038 53.696 54.000 -0.571 0.000 0.911 408 D CB 0.332 40.815 40.800 -0.530 0.000 1.056 408 D HN 0.707 nan 8.370 nan 0.000 0.499 409 I N 0.500 120.809 120.570 -0.436 0.000 2.850 409 I HA -0.139 4.032 4.170 0.001 0.000 0.266 409 I C 0.610 176.633 176.117 -0.157 0.000 1.257 409 I CA 1.139 62.243 61.300 -0.326 0.000 1.465 409 I CB -0.333 37.343 38.000 -0.541 0.000 1.091 409 I HN 0.370 nan 8.210 nan 0.000 0.467 410 H N 1.032 120.008 119.070 -0.155 0.000 2.652 410 H HA 0.513 5.069 4.556 0.001 0.000 0.274 410 H C 1.318 176.577 175.328 -0.116 0.000 1.021 410 H CA -0.260 55.727 56.048 -0.102 0.000 1.187 410 H CB 0.397 30.123 29.762 -0.061 0.000 1.505 410 H HN 0.437 nan 8.280 nan 0.000 0.530 411 A N 0.654 123.422 122.820 -0.087 0.000 2.520 411 A HA 0.023 4.343 4.320 0.001 0.000 0.235 411 A C 1.375 178.911 177.584 -0.080 0.000 1.065 411 A CA 0.123 52.085 52.037 -0.126 0.000 0.764 411 A CB 0.363 19.207 19.000 -0.260 0.000 1.002 411 A HN 0.346 nan 8.150 nan 0.000 0.502 412 S N 0.204 115.868 115.700 -0.061 0.000 2.354 412 S HA -0.144 4.326 4.470 0.001 0.000 0.219 412 S C 0.855 175.431 174.600 -0.040 0.000 1.035 412 S CA 1.903 60.080 58.200 -0.039 0.000 1.037 412 S CB -0.259 62.922 63.200 -0.031 0.000 0.956 412 S HN 0.931 nan 8.310 nan 0.000 0.428 413 D N 1.937 122.305 120.400 -0.053 0.000 2.443 413 D HA 0.290 4.930 4.640 0.001 0.000 0.221 413 D C -2.733 173.523 176.300 -0.073 0.000 1.097 413 D CA -2.460 51.513 54.000 -0.045 0.000 0.865 413 D CB 1.148 41.927 40.800 -0.034 0.000 1.034 413 D HN -0.002 nan 8.370 nan 0.000 0.511 414 P HA 0.067 nan 4.420 nan 0.000 0.249 414 P C -0.225 177.087 177.300 0.019 0.000 1.686 414 P CA 0.365 63.435 63.100 -0.050 0.000 0.873 414 P CB 0.092 31.817 31.700 0.042 0.000 1.828 415 Q N -1.195 118.586 119.800 -0.031 0.000 2.040 415 Q HA 0.179 4.520 4.340 0.001 0.000 0.212 415 Q C 0.391 176.358 176.000 -0.055 0.000 0.766 415 Q CA 0.198 55.999 55.803 -0.005 0.000 0.967 415 Q CB 0.735 29.480 28.738 0.011 0.000 1.202 415 Q HN 0.039 nan 8.270 nan 0.000 0.446 416 S N -0.547 115.090 115.700 -0.106 0.000 2.701 416 S HA 0.258 4.729 4.470 0.001 0.000 0.242 416 S C 1.008 175.470 174.600 -0.230 0.000 1.025 416 S CA 0.341 58.467 58.200 -0.123 0.000 1.016 416 S CB 1.105 64.255 63.200 -0.083 0.000 0.977 416 S HN 0.351 nan 8.310 nan 0.000 0.546 417 A N 1.543 124.134 122.820 -0.381 0.000 2.248 417 A HA 0.350 4.671 4.320 0.001 0.000 0.210 417 A C 1.322 178.474 177.584 -0.720 0.000 1.174 417 A CA 0.469 52.075 52.037 -0.717 0.000 0.750 417 A CB -0.629 17.594 19.000 -1.295 0.000 0.780 417 A HN 0.442 nan 8.150 nan 0.000 0.478 418 G N -0.152 108.421 108.800 -0.378 0.000 2.378 418 G HA2 0.464 4.424 3.960 0.001 0.000 0.255 418 G HA3 0.464 4.424 3.960 0.001 0.000 0.255 418 G C -0.262 174.526 174.900 -0.187 0.000 1.270 418 G CA -0.313 44.669 45.100 -0.197 0.000 0.876 418 G HN 0.300 nan 8.290 nan 0.000 0.521 419 R N 0.908 121.308 120.500 -0.166 0.000 2.621 419 R HA 0.603 4.944 4.340 0.001 0.000 0.292 419 R C -0.581 175.771 176.300 0.087 0.000 0.969 419 R CA -0.618 55.423 56.100 -0.098 0.000 0.887 419 R CB 2.044 32.132 30.300 -0.353 0.000 1.180 419 R HN 0.467 nan 8.270 nan 0.000 0.450 420 I N 2.926 123.572 120.570 0.126 0.000 2.447 420 I HA 0.407 4.577 4.170 0.001 0.000 0.287 420 I C -0.920 175.298 176.117 0.169 0.000 1.023 420 I CA -1.002 60.393 61.300 0.159 0.000 1.083 420 I CB 2.073 40.143 38.000 0.117 0.000 1.245 420 I HN 0.190 nan 8.210 nan 0.000 0.434 421 V N 4.701 124.737 119.914 0.203 0.000 2.407 421 V HA 0.400 4.520 4.120 0.001 0.000 0.291 421 V C 0.202 176.384 176.094 0.146 0.000 1.018 421 V CA -0.652 61.733 62.300 0.141 0.000 0.842 421 V CB 1.439 33.326 31.823 0.107 0.000 0.996 421 V HN 0.823 nan 8.190 nan 0.000 0.426 422 S N 4.108 119.842 115.700 0.057 0.000 2.616 422 S HA 0.824 5.294 4.470 0.001 0.000 0.277 422 S C -0.941 173.650 174.600 -0.015 0.000 1.234 422 S CA -0.445 57.814 58.200 0.098 0.000 1.028 422 S CB 1.236 64.464 63.200 0.046 0.000 0.988 422 S HN 0.353 nan 8.310 nan 0.000 0.522 423 F N 0.476 120.459 119.950 0.054 0.000 2.561 423 F HA 0.487 5.014 4.527 0.001 0.000 0.321 423 F C 0.156 175.976 175.800 0.034 0.000 1.065 423 F CA -0.772 57.261 58.000 0.055 0.000 0.934 423 F CB 1.922 40.922 39.000 0.001 0.000 1.215 423 F HN 0.606 nan 8.300 nan 0.000 0.471 424 D N 1.136 121.665 120.400 0.214 0.000 2.168 424 D HA 0.451 5.091 4.640 0.001 0.000 0.246 424 D C 0.782 177.163 176.300 0.134 0.000 1.050 424 D CA -0.143 53.925 54.000 0.114 0.000 0.857 424 D CB 2.042 42.868 40.800 0.044 0.000 1.169 424 D HN 0.604 nan 8.370 nan 0.000 0.453 425 A N 3.438 126.314 122.820 0.094 0.000 1.997 425 A HA -0.172 4.148 4.320 0.001 0.000 0.221 425 A C 1.875 179.506 177.584 0.078 0.000 1.172 425 A CA 2.336 54.423 52.037 0.084 0.000 0.645 425 A CB -0.561 18.475 19.000 0.060 0.000 0.813 425 A HN 0.612 nan 8.150 nan 0.000 0.454 426 A N -2.665 120.195 122.820 0.066 0.000 2.132 426 A HA 0.427 4.747 4.320 0.001 0.000 0.213 426 A C 1.736 179.365 177.584 0.074 0.000 1.154 426 A CA 1.309 53.378 52.037 0.055 0.000 0.753 426 A CB -0.426 18.592 19.000 0.030 0.000 0.826 426 A HN 1.899 nan 8.150 nan 0.000 0.469 427 G N -2.166 106.703 108.800 0.115 0.000 2.164 427 G HA2 0.107 4.067 3.960 0.001 0.000 0.154 427 G HA3 0.107 4.067 3.960 0.001 0.000 0.154 427 G C 0.581 175.618 174.900 0.228 0.000 1.014 427 G CA 0.033 45.238 45.100 0.175 0.000 0.683 427 G HN 1.161 nan 8.290 nan 0.000 0.500 428 G N -0.262 108.613 108.800 0.125 0.000 2.580 428 G HA2 0.629 4.589 3.960 0.001 0.000 0.278 428 G HA3 0.629 4.589 3.960 0.001 0.000 0.278 428 G C 0.149 175.040 174.900 -0.015 0.000 1.212 428 G CA -0.098 44.990 45.100 -0.019 0.000 0.939 428 G HN 1.268 nan 8.290 nan 0.000 0.513 429 W N -0.267 120.850 121.300 -0.305 0.000 3.818 429 W HA 0.410 5.070 4.660 0.001 0.000 0.283 429 W C -1.651 174.673 176.519 -0.326 0.000 1.265 429 W CA -1.192 55.827 57.345 -0.544 0.000 1.226 429 W CB 0.444 29.331 29.460 -0.954 0.000 1.281 429 W HN 0.416 nan 8.180 nan 0.000 0.539 430 N N 3.335 121.971 118.700 -0.107 0.000 2.346 430 N HA 0.423 5.163 4.740 0.001 0.000 0.289 430 N C -0.638 174.911 175.510 0.065 0.000 1.027 430 N CA -0.721 52.284 53.050 -0.075 0.000 0.864 430 N CB 2.659 41.077 38.487 -0.115 0.000 1.370 430 N HN 0.400 nan 8.380 nan 0.000 0.481 431 I N 1.888 122.551 120.570 0.155 0.000 2.581 431 I HA -0.054 4.116 4.170 0.001 0.000 0.285 431 I C 1.783 177.944 176.117 0.074 0.000 1.129 431 I CA -0.041 61.349 61.300 0.150 0.000 1.397 431 I CB 0.603 38.720 38.000 0.195 0.000 1.399 431 I HN 0.387 nan 8.210 nan 0.000 0.537 432 E N 5.503 125.741 120.200 0.064 0.000 2.085 432 E HA -0.208 4.143 4.350 0.001 0.000 0.194 432 E C 0.700 177.318 176.600 0.031 0.000 0.994 432 E CA 0.817 57.236 56.400 0.031 0.000 0.801 432 E CB -0.115 29.602 29.700 0.029 0.000 0.743 432 E HN 0.784 nan 8.360 nan 0.000 0.453 433 E N 0.325 120.553 120.200 0.046 0.000 2.106 433 E HA -0.288 4.063 4.350 0.001 0.000 0.175 433 E C 0.204 176.837 176.600 0.055 0.000 1.448 433 E CA 0.953 57.380 56.400 0.046 0.000 0.672 433 E CB -1.459 28.263 29.700 0.037 0.000 1.057 433 E HN 0.383 nan 8.360 nan 0.000 0.321 434 E N -1.019 119.224 120.200 0.072 0.000 2.594 434 E HA 0.128 4.479 4.350 0.001 0.000 0.173 434 E C 1.095 177.761 176.600 0.109 0.000 0.905 434 E CA 0.399 56.861 56.400 0.103 0.000 1.344 434 E CB 0.184 29.939 29.700 0.091 0.000 1.156 434 E HN 0.587 nan 8.360 nan 0.000 0.578 435 G N 1.286 110.134 108.800 0.080 0.000 2.498 435 G HA2 -0.329 3.632 3.960 0.001 0.000 0.229 435 G HA3 -0.329 3.632 3.960 0.001 0.000 0.229 435 G C -0.235 174.662 174.900 -0.005 0.000 1.156 435 G CA 0.851 45.955 45.100 0.006 0.000 0.680 435 G HN 0.297 nan 8.290 nan 0.000 0.512 436 Y N 0.355 120.461 120.300 -0.323 0.000 2.499 436 Y HA 0.927 5.477 4.550 0.001 0.000 0.347 436 Y C -0.427 175.420 175.900 -0.089 0.000 0.987 436 Y CA -2.742 55.240 58.100 -0.198 0.000 1.044 436 Y CB 1.423 39.718 38.460 -0.275 0.000 1.245 436 Y HN 0.498 nan 8.280 nan 0.000 0.461 437 Q N 1.546 121.322 119.800 -0.040 0.000 2.522 437 Q HA 0.872 5.212 4.340 0.001 0.000 0.285 437 Q C -2.133 173.851 176.000 -0.027 0.000 0.982 437 Q CA -0.326 55.413 55.803 -0.106 0.000 0.805 437 Q CB 2.537 31.257 28.738 -0.030 0.000 1.457 437 Q HN 1.278 nan 8.270 nan 0.000 0.394 438 A N 1.109 123.907 122.820 -0.037 0.000 2.574 438 A HA 0.803 5.123 4.320 0.001 0.000 0.297 438 A C -1.448 176.148 177.584 0.021 0.000 1.062 438 A CA -0.064 51.983 52.037 0.017 0.000 0.686 438 A CB 1.391 20.405 19.000 0.024 0.000 1.285 438 A HN 1.241 nan 8.150 nan 0.000 0.403 439 V N -0.688 119.256 119.914 0.050 0.000 2.709 439 V HA 1.041 5.161 4.120 0.001 0.000 0.308 439 V C 0.152 176.283 176.094 0.061 0.000 1.062 439 V CA 0.244 62.576 62.300 0.053 0.000 0.901 439 V CB 0.858 32.725 31.823 0.074 0.000 1.003 439 V HN 2.770 nan 8.190 nan 0.000 0.425 440 G N 2.597 111.429 108.800 0.053 0.000 2.346 440 G HA2 0.172 4.132 3.960 0.001 0.000 0.294 440 G HA3 0.172 4.132 3.960 0.001 0.000 0.294 440 G C 0.251 175.187 174.900 0.060 0.000 1.294 440 G CA -0.056 45.080 45.100 0.059 0.000 0.962 440 G HN 1.209 nan 8.290 nan 0.000 0.508 441 S N -0.580 115.160 115.700 0.066 0.000 2.387 441 S HA 0.003 4.473 4.470 0.001 0.000 0.230 441 S C 1.924 176.601 174.600 0.129 0.000 1.035 441 S CA 2.287 60.534 58.200 0.078 0.000 1.014 441 S CB -0.163 63.077 63.200 0.067 0.000 0.836 441 S HN 1.847 nan 8.310 nan 0.000 0.466 442 G N 0.517 109.411 108.800 0.156 0.000 3.863 442 G HA2 0.286 4.247 3.960 0.001 0.000 0.290 442 G HA3 0.286 4.247 3.960 0.001 0.000 0.290 442 G C 1.026 176.066 174.900 0.235 0.000 1.018 442 G CA 0.438 45.720 45.100 0.303 0.000 0.824 442 G HN 0.495 nan 8.290 nan 0.000 0.507 443 S N 0.438 116.203 115.700 0.109 0.000 2.370 443 S HA -0.123 4.348 4.470 0.001 0.000 0.226 443 S C 2.214 176.820 174.600 0.010 0.000 1.033 443 S CA 0.660 58.896 58.200 0.060 0.000 1.011 443 S CB -0.332 62.885 63.200 0.027 0.000 0.852 443 S HN 0.153 nan 8.310 nan 0.000 0.457 444 L N 0.237 121.413 121.223 -0.078 0.000 2.051 444 L HA -0.119 4.221 4.340 0.001 0.000 0.214 444 L C 2.237 178.968 176.870 -0.232 0.000 1.076 444 L CA 2.045 56.751 54.840 -0.224 0.000 0.758 444 L CB -1.244 40.575 42.059 -0.400 0.000 0.890 444 L HN 0.335 nan 8.230 nan 0.000 0.433 445 F N -0.303 119.654 119.950 0.012 0.000 2.098 445 F HA -0.055 4.472 4.527 0.001 0.000 0.294 445 F C 2.627 178.451 175.800 0.041 0.000 1.107 445 F CA 1.098 59.111 58.000 0.022 0.000 1.234 445 F CB -1.225 37.783 39.000 0.014 0.000 1.002 445 F HN 0.110 nan 8.300 nan 0.000 0.472 446 A N 0.721 123.684 122.820 0.240 0.000 1.869 446 A HA -0.269 4.051 4.320 0.001 0.000 0.218 446 A C 2.272 179.948 177.584 0.153 0.000 1.203 446 A CA 2.165 54.306 52.037 0.174 0.000 0.638 446 A CB -0.885 18.200 19.000 0.142 0.000 0.831 446 A HN 0.319 nan 8.150 nan 0.000 0.450 447 K N -0.650 119.796 120.400 0.077 0.000 2.127 447 K HA -0.164 4.156 4.320 0.001 0.000 0.208 447 K C 2.348 179.018 176.600 0.116 0.000 1.047 447 K CA 1.571 57.860 56.287 0.004 0.000 0.927 447 K CB -0.300 32.109 32.500 -0.152 0.000 0.716 447 K HN 0.463 nan 8.250 nan 0.000 0.450 448 S N 0.293 116.051 115.700 0.096 0.000 2.436 448 S HA -0.075 4.396 4.470 0.001 0.000 0.228 448 S C 2.040 176.732 174.600 0.154 0.000 1.014 448 S CA 1.294 59.559 58.200 0.110 0.000 0.950 448 S CB -0.013 63.222 63.200 0.057 0.000 0.784 448 S HN 0.422 nan 8.310 nan 0.000 0.504 449 S N 1.042 116.846 115.700 0.172 0.000 2.356 449 S HA 0.035 4.505 4.470 0.001 0.000 0.219 449 S C 2.001 176.701 174.600 0.166 0.000 1.036 449 S CA 0.907 59.203 58.200 0.160 0.000 0.965 449 S CB -0.677 62.620 63.200 0.161 0.000 0.864 449 S HN 0.551 nan 8.310 nan 0.000 0.471 450 M N 1.306 121.031 119.600 0.208 0.000 2.419 450 M HA -0.135 4.345 4.480 0.001 0.000 0.260 450 M C 2.096 178.463 176.300 0.111 0.000 1.073 450 M CA 1.504 56.930 55.300 0.210 0.000 1.056 450 M CB -0.208 32.599 32.600 0.345 0.000 1.394 450 M HN 0.466 nan 8.290 nan 0.000 0.444 451 K N 0.034 120.586 120.400 0.255 0.000 2.057 451 K HA -0.173 4.147 4.320 0.001 0.000 0.206 451 K C 1.730 178.365 176.600 0.059 0.000 1.050 451 K CA 1.164 57.554 56.287 0.171 0.000 0.935 451 K CB 0.151 32.808 32.500 0.262 0.000 0.715 451 K HN 0.195 nan 8.250 nan 0.000 0.439 452 K N 0.692 121.143 120.400 0.086 0.000 2.062 452 K HA -0.027 4.294 4.320 0.001 0.000 0.205 452 K C 1.810 178.442 176.600 0.054 0.000 1.051 452 K CA 0.958 57.284 56.287 0.065 0.000 0.941 452 K CB -0.092 32.450 32.500 0.070 0.000 0.719 452 K HN 0.250 nan 8.250 nan 0.000 0.440 453 L N 0.350 121.612 121.223 0.065 0.000 2.645 453 L HA 0.068 4.409 4.340 0.001 0.000 0.234 453 L C 1.617 178.533 176.870 0.076 0.000 1.165 453 L CA -0.068 54.809 54.840 0.060 0.000 0.944 453 L CB -0.377 41.726 42.059 0.073 0.000 1.149 453 L HN -0.009 nan 8.230 nan 0.000 0.446 454 Y N 1.143 121.369 120.300 -0.123 0.000 2.314 454 Y HA -0.173 4.377 4.550 0.001 0.000 0.294 454 Y C 2.787 178.629 175.900 -0.097 0.000 1.119 454 Y CA 0.734 58.731 58.100 -0.171 0.000 1.179 454 Y CB -0.113 38.126 38.460 -0.368 0.000 1.025 454 Y HN 0.318 nan 8.280 nan 0.000 0.541 455 S N -0.082 115.546 115.700 -0.120 0.000 2.380 455 S HA -0.339 4.131 4.470 0.001 0.000 0.229 455 S C 1.753 176.249 174.600 -0.173 0.000 1.043 455 S CA 1.797 59.901 58.200 -0.160 0.000 1.038 455 S CB -0.834 62.326 63.200 -0.066 0.000 0.872 455 S HN 0.671 nan 8.310 nan 0.000 0.456 456 Q N 0.734 120.466 119.800 -0.114 0.000 2.439 456 Q HA 0.093 4.434 4.340 0.001 0.000 0.211 456 Q C -0.019 175.914 176.000 -0.111 0.000 0.978 456 Q CA 0.473 56.224 55.803 -0.086 0.000 0.897 456 Q CB -0.373 28.341 28.738 -0.041 0.000 0.956 456 Q HN 0.453 nan 8.270 nan 0.000 0.483 457 V N 0.867 120.666 119.914 -0.191 0.000 2.479 457 V HA -0.023 4.097 4.120 0.001 0.000 0.281 457 V C 0.823 176.830 176.094 -0.145 0.000 1.031 457 V CA 0.755 62.955 62.300 -0.167 0.000 1.038 457 V CB 1.266 32.954 31.823 -0.225 0.000 0.981 457 V HN 0.201 nan 8.190 nan 0.000 0.478 458 T N 2.411 116.918 114.554 -0.077 0.000 3.115 458 T HA 0.150 4.501 4.350 0.001 0.000 0.256 458 T C 0.191 174.891 174.700 -0.001 0.000 0.970 458 T CA 0.424 62.497 62.100 -0.046 0.000 1.010 458 T CB 0.378 69.215 68.868 -0.052 0.000 1.151 458 T HN 0.930 nan 8.240 nan 0.000 0.479 459 D N -1.021 119.344 120.400 -0.057 0.000 2.759 459 D HA 0.321 4.962 4.640 0.001 0.000 0.321 459 D C 1.256 177.255 176.300 -0.501 0.000 1.267 459 D CA -0.021 53.918 54.000 -0.101 0.000 0.933 459 D CB 0.775 41.536 40.800 -0.065 0.000 1.431 459 D HN 0.116 nan 8.370 nan 0.000 0.504 460 G N 0.503 108.847 108.800 -0.760 0.000 2.863 460 G HA2 -0.397 3.563 3.960 0.001 0.000 0.217 460 G HA3 -0.397 3.563 3.960 0.001 0.000 0.217 460 G C 1.029 175.635 174.900 -0.490 0.000 1.315 460 G CA 2.059 46.589 45.100 -0.949 0.000 0.796 460 G HN 0.682 nan 8.290 nan 0.000 0.669 461 D N -0.500 119.742 120.400 -0.263 0.000 2.172 461 D HA -0.154 4.486 4.640 0.001 0.000 0.196 461 D C 2.659 178.872 176.300 -0.146 0.000 0.999 461 D CA 1.725 55.628 54.000 -0.163 0.000 0.856 461 D CB -0.312 40.421 40.800 -0.111 0.000 0.934 461 D HN 0.260 nan 8.370 nan 0.000 0.453 462 S N -1.136 114.468 115.700 -0.160 0.000 2.351 462 S HA -0.129 4.341 4.470 0.001 0.000 0.220 462 S C 2.236 176.779 174.600 -0.096 0.000 1.035 462 S CA 2.010 60.142 58.200 -0.114 0.000 1.031 462 S CB -0.964 62.173 63.200 -0.105 0.000 0.928 462 S HN 0.393 nan 8.310 nan 0.000 0.433 463 G N 1.615 110.334 108.800 -0.136 0.000 2.446 463 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 463 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 463 G C 1.523 176.421 174.900 -0.004 0.000 1.168 463 G CA 0.992 46.073 45.100 -0.032 0.000 0.771 463 G HN 0.535 nan 8.290 nan 0.000 0.551 464 L N 1.037 122.221 121.223 -0.066 0.000 2.081 464 L HA -0.176 4.165 4.340 0.001 0.000 0.212 464 L C 3.182 180.053 176.870 0.003 0.000 1.080 464 L CA 2.274 57.102 54.840 -0.020 0.000 0.754 464 L CB -0.229 41.798 42.059 -0.053 0.000 0.893 464 L HN 0.457 nan 8.230 nan 0.000 0.433 465 R N -1.137 119.353 120.500 -0.016 0.000 2.081 465 R HA -0.127 4.214 4.340 0.001 0.000 0.235 465 R C 1.815 178.131 176.300 0.028 0.000 1.131 465 R CA 1.857 57.954 56.100 -0.005 0.000 0.960 465 R CB -1.084 29.201 30.300 -0.025 0.000 0.856 465 R HN 0.241 nan 8.270 nan 0.000 0.436 466 V N 1.653 121.594 119.914 0.045 0.000 2.427 466 V HA -0.173 3.947 4.120 0.001 0.000 0.248 466 V C 2.777 178.936 176.094 0.108 0.000 1.051 466 V CA 1.754 64.102 62.300 0.081 0.000 1.048 466 V CB -0.808 31.079 31.823 0.107 0.000 0.666 466 V HN 0.586 nan 8.190 nan 0.000 0.456 467 A N 0.359 123.244 122.820 0.108 0.000 1.841 467 A HA -0.197 4.123 4.320 0.001 0.000 0.216 467 A C 2.373 180.024 177.584 0.112 0.000 1.199 467 A CA 2.377 54.485 52.037 0.119 0.000 0.621 467 A CB -0.957 18.110 19.000 0.112 0.000 0.835 467 A HN 0.328 nan 8.150 nan 0.000 0.445 468 V N 0.153 120.122 119.914 0.091 0.000 2.568 468 V HA -0.265 3.856 4.120 0.001 0.000 0.253 468 V C 2.452 178.623 176.094 0.128 0.000 1.072 468 V CA 2.351 64.711 62.300 0.101 0.000 1.084 468 V CB -0.800 31.064 31.823 0.067 0.000 0.676 468 V HN 0.765 nan 8.190 nan 0.000 0.469 469 E N 0.001 120.267 120.200 0.110 0.000 2.158 469 E HA -0.118 4.233 4.350 0.001 0.000 0.191 469 E C 2.256 178.966 176.600 0.184 0.000 0.982 469 E CA 0.973 57.452 56.400 0.131 0.000 0.823 469 E CB -0.144 29.606 29.700 0.083 0.000 0.766 469 E HN 0.583 nan 8.360 nan 0.000 0.468 470 A N 1.214 124.130 122.820 0.160 0.000 1.855 470 A HA -0.144 4.177 4.320 0.001 0.000 0.215 470 A C 2.167 179.844 177.584 0.155 0.000 1.191 470 A CA 1.030 53.164 52.037 0.163 0.000 0.613 470 A CB -0.769 18.328 19.000 0.162 0.000 0.829 470 A HN 0.298 nan 8.150 nan 0.000 0.442 471 L N -1.886 119.425 121.223 0.147 0.000 2.129 471 L HA -0.250 4.090 4.340 0.001 0.000 0.212 471 L C 2.612 179.558 176.870 0.127 0.000 1.087 471 L CA 2.063 56.979 54.840 0.127 0.000 0.757 471 L CB -0.693 41.440 42.059 0.124 0.000 0.896 471 L HN 0.657 nan 8.230 nan 0.000 0.434 472 Y N 0.857 121.190 120.300 0.054 0.000 2.220 472 Y HA -0.238 4.313 4.550 0.001 0.000 0.291 472 Y C 2.394 178.307 175.900 0.020 0.000 1.129 472 Y CA 1.586 59.709 58.100 0.038 0.000 1.161 472 Y CB -0.093 38.394 38.460 0.045 0.000 0.997 472 Y HN 0.152 nan 8.280 nan 0.000 0.522 473 D N 0.239 120.718 120.400 0.131 0.000 2.144 473 D HA -0.186 4.455 4.640 0.001 0.000 0.199 473 D C 2.207 178.467 176.300 -0.067 0.000 0.984 473 D CA 1.342 55.368 54.000 0.043 0.000 0.834 473 D CB -0.387 40.497 40.800 0.140 0.000 0.955 473 D HN 0.505 nan 8.370 nan 0.000 0.465 474 A N 1.389 124.205 122.820 -0.007 0.000 1.828 474 A HA -0.090 4.230 4.320 0.001 0.000 0.215 474 A C 2.367 179.847 177.584 -0.174 0.000 1.203 474 A CA 2.500 54.526 52.037 -0.017 0.000 0.614 474 A CB -1.064 17.983 19.000 0.077 0.000 0.844 474 A HN 0.225 nan 8.150 nan 0.000 0.445 475 A N -0.653 122.075 122.820 -0.153 0.000 2.084 475 A HA -0.233 4.087 4.320 0.001 0.000 0.221 475 A C 1.676 179.089 177.584 -0.285 0.000 1.161 475 A CA 2.272 54.195 52.037 -0.191 0.000 0.653 475 A CB -0.778 18.125 19.000 -0.162 0.000 0.802 475 A HN 0.578 nan 8.150 nan 0.000 0.457 476 D N -1.406 118.771 120.400 -0.373 0.000 2.347 476 D HA -0.030 4.610 4.640 0.001 0.000 0.215 476 D C 0.892 176.983 176.300 -0.348 0.000 0.976 476 D CA 1.047 54.822 54.000 -0.376 0.000 0.884 476 D CB 0.131 40.687 40.800 -0.406 0.000 0.915 476 D HN 0.411 nan 8.370 nan 0.000 0.526 477 D N -1.152 118.956 120.400 -0.486 0.000 2.348 477 D HA 0.015 4.656 4.640 0.001 0.000 0.283 477 D C -0.434 175.472 176.300 -0.656 0.000 1.096 477 D CA 0.016 53.584 54.000 -0.721 0.000 0.863 477 D CB 0.404 40.349 40.800 -1.425 0.000 1.465 477 D HN 0.093 nan 8.370 nan 0.000 0.515 478 D N 0.733 120.844 120.400 -0.481 0.000 2.443 478 D HA 0.081 4.721 4.640 0.001 0.000 0.221 478 D C 1.364 177.600 176.300 -0.106 0.000 1.097 478 D CA -0.128 53.772 54.000 -0.166 0.000 0.865 478 D CB 1.004 41.808 40.800 0.006 0.000 1.034 478 D HN -0.160 nan 8.370 nan 0.000 0.511 479 S N 2.540 118.193 115.700 -0.079 0.000 2.493 479 S HA -0.181 4.290 4.470 0.001 0.000 0.243 479 S C 1.596 176.174 174.600 -0.037 0.000 0.991 479 S CA 0.735 58.898 58.200 -0.061 0.000 0.957 479 S CB -0.091 63.083 63.200 -0.043 0.000 0.756 479 S HN 0.420 nan 8.310 nan 0.000 0.521 480 A N 0.047 122.857 122.820 -0.016 0.000 2.345 480 A HA 0.406 4.727 4.320 0.001 0.000 0.225 480 A C 1.834 179.418 177.584 0.000 0.000 1.243 480 A CA 0.410 52.446 52.037 -0.002 0.000 0.875 480 A CB -0.321 18.688 19.000 0.016 0.000 0.929 480 A HN 0.496 nan 8.150 nan 0.000 0.502 481 T N -0.595 113.951 114.554 -0.015 0.000 3.004 481 T HA 0.401 4.751 4.350 0.001 0.000 0.243 481 T C 1.027 175.715 174.700 -0.020 0.000 1.020 481 T CA 0.977 63.072 62.100 -0.007 0.000 1.145 481 T CB -0.111 68.754 68.868 -0.005 0.000 0.876 481 T HN 1.451 nan 8.240 nan 0.000 0.449 482 G N 1.479 110.251 108.800 -0.047 0.000 3.316 482 G HA2 0.141 4.102 3.960 0.001 0.000 0.445 482 G HA3 0.141 4.102 3.960 0.001 0.000 0.445 482 G C 0.217 175.092 174.900 -0.042 0.000 1.002 482 G CA -0.380 44.690 45.100 -0.049 0.000 0.818 482 G HN 0.638 nan 8.290 nan 0.000 0.404 483 G N 2.392 111.154 108.800 -0.062 0.000 2.494 483 G HA2 0.768 4.728 3.960 0.001 0.000 0.270 483 G HA3 0.768 4.728 3.960 0.001 0.000 0.270 483 G C -2.036 172.867 174.900 0.005 0.000 1.423 483 G CA -0.653 44.437 45.100 -0.016 0.000 1.055 483 G HN 0.657 nan 8.290 nan 0.000 0.536 484 P HA 0.211 nan 4.420 nan 0.000 0.276 484 P C -1.123 176.066 177.300 -0.186 0.000 1.253 484 P CA -0.151 62.924 63.100 -0.042 0.000 0.766 484 P CB 1.091 32.922 31.700 0.219 0.000 0.845 485 D N 3.208 123.385 120.400 -0.372 0.000 2.441 485 D HA 0.124 4.764 4.640 0.001 0.000 0.221 485 D C 0.933 177.006 176.300 -0.379 0.000 1.156 485 D CA -0.118 53.711 54.000 -0.284 0.000 0.896 485 D CB 0.275 40.947 40.800 -0.213 0.000 1.028 485 D HN 0.152 nan 8.370 nan 0.000 0.509 486 L N 2.916 124.019 121.223 -0.200 0.000 1.988 486 L HA -0.132 4.209 4.340 0.001 0.000 0.207 486 L C 2.451 179.287 176.870 -0.057 0.000 1.071 486 L CA 0.531 55.320 54.840 -0.085 0.000 0.744 486 L CB -0.600 41.480 42.059 0.035 0.000 0.893 486 L HN 0.297 nan 8.230 nan 0.000 0.433 487 V N -0.192 119.696 119.914 -0.044 0.000 2.428 487 V HA -0.358 3.762 4.120 0.001 0.000 0.255 487 V C 2.445 178.517 176.094 -0.036 0.000 1.080 487 V CA 2.235 64.517 62.300 -0.029 0.000 1.083 487 V CB -0.827 30.979 31.823 -0.028 0.000 0.665 487 V HN 0.458 nan 8.190 nan 0.000 0.461 488 R N -0.769 119.689 120.500 -0.070 0.000 2.373 488 R HA 0.314 4.654 4.340 0.001 0.000 0.221 488 R C 1.345 177.602 176.300 -0.071 0.000 0.893 488 R CA 0.688 56.750 56.100 -0.063 0.000 1.049 488 R CB 0.915 31.172 30.300 -0.072 0.000 1.119 488 R HN 0.583 nan 8.270 nan 0.000 0.535 489 G N 1.852 110.575 108.800 -0.127 0.000 2.248 489 G HA2 -0.172 3.788 3.960 0.001 0.000 0.263 489 G HA3 -0.172 3.788 3.960 0.001 0.000 0.263 489 G C -0.330 174.475 174.900 -0.159 0.000 1.082 489 G CA -0.123 44.931 45.100 -0.076 0.000 0.863 489 G HN 0.145 nan 8.290 nan 0.000 0.495 490 I N 0.045 120.345 120.570 -0.450 0.000 2.389 490 I HA 0.644 4.815 4.170 0.001 0.000 0.288 490 I C -0.276 175.496 176.117 -0.575 0.000 0.999 490 I CA -0.823 60.285 61.300 -0.320 0.000 1.129 490 I CB 1.077 38.966 38.000 -0.184 0.000 1.288 490 I HN 0.021 nan 8.210 nan 0.000 0.444 491 F N 5.832 125.788 119.950 0.010 0.000 2.576 491 F HA 0.535 5.062 4.527 0.001 0.000 0.313 491 F C -2.110 173.697 175.800 0.013 0.000 1.078 491 F CA -2.343 55.667 58.000 0.016 0.000 0.921 491 F CB 1.444 40.452 39.000 0.013 0.000 1.232 491 F HN 0.234 nan 8.300 nan 0.000 0.459 492 P HA 0.057 nan 4.420 nan 0.000 0.266 492 P C -0.263 177.096 177.300 0.098 0.000 1.193 492 P CA -0.056 63.115 63.100 0.118 0.000 0.770 492 P CB 0.297 32.071 31.700 0.122 0.000 0.836 493 T N -0.521 114.063 114.554 0.051 0.000 2.899 493 T HA 0.737 5.088 4.350 0.001 0.000 0.284 493 T C -0.291 174.426 174.700 0.028 0.000 1.004 493 T CA -0.678 61.437 62.100 0.025 0.000 1.043 493 T CB 1.181 70.034 68.868 -0.025 0.000 1.013 493 T HN 0.485 nan 8.240 nan 0.000 0.518 494 A N 0.941 123.774 122.820 0.022 0.000 2.572 494 A HA 0.738 5.058 4.320 0.001 0.000 0.295 494 A C -1.205 176.397 177.584 0.030 0.000 1.072 494 A CA -0.813 51.245 52.037 0.035 0.000 0.691 494 A CB 1.862 20.886 19.000 0.040 0.000 1.291 494 A HN 0.913 nan 8.150 nan 0.000 0.404 495 V N 2.013 121.957 119.914 0.050 0.000 2.760 495 V HA 0.519 4.640 4.120 0.001 0.000 0.309 495 V C -0.713 175.430 176.094 0.082 0.000 1.077 495 V CA -0.267 62.065 62.300 0.054 0.000 0.910 495 V CB 1.796 33.653 31.823 0.057 0.000 1.008 495 V HN 0.767 nan 8.190 nan 0.000 0.424 496 I N 5.008 125.624 120.570 0.076 0.000 2.603 496 I HA 0.599 4.769 4.170 0.001 0.000 0.300 496 I C -0.894 175.281 176.117 0.097 0.000 1.017 496 I CA -0.717 60.656 61.300 0.121 0.000 1.098 496 I CB 2.118 40.190 38.000 0.121 0.000 1.279 496 I HN 0.413 nan 8.210 nan 0.000 0.437 497 I N 4.174 124.822 120.570 0.131 0.000 2.478 497 I HA 0.387 4.557 4.170 0.001 0.000 0.287 497 I C -1.310 174.811 176.117 0.007 0.000 1.042 497 I CA -0.556 60.786 61.300 0.071 0.000 1.067 497 I CB 1.782 39.865 38.000 0.140 0.000 1.233 497 I HN 0.564 nan 8.210 nan 0.000 0.431 498 D N 4.602 124.899 120.400 -0.171 0.000 2.732 498 D HA 0.486 5.126 4.640 0.001 0.000 0.292 498 D C 0.840 176.656 176.300 -0.808 0.000 1.135 498 D CA -0.661 53.074 54.000 -0.442 0.000 1.071 498 D CB 1.105 41.832 40.800 -0.121 0.000 1.457 498 D HN 0.390 nan 8.370 nan 0.000 0.547 499 A N -0.299 122.012 122.820 -0.848 0.000 2.042 499 A HA -0.219 4.101 4.320 0.001 0.000 0.222 499 A C 1.441 178.978 177.584 -0.078 0.000 1.167 499 A CA 1.982 53.718 52.037 -0.502 0.000 0.649 499 A CB -0.808 18.109 19.000 -0.137 0.000 0.809 499 A HN 0.545 nan 8.150 nan 0.000 0.457 500 D N -1.323 119.018 120.400 -0.099 0.000 2.194 500 D HA 0.316 4.957 4.640 0.001 0.000 0.204 500 D C 1.175 177.404 176.300 -0.118 0.000 0.964 500 D CA 1.567 55.538 54.000 -0.048 0.000 0.846 500 D CB 0.228 40.996 40.800 -0.054 0.000 0.962 500 D HN 0.600 nan 8.370 nan 0.000 0.490 501 G N -0.898 107.773 108.800 -0.215 0.000 2.356 501 G HA2 0.418 4.378 3.960 0.001 0.000 0.288 501 G HA3 0.418 4.378 3.960 0.001 0.000 0.288 501 G C -1.721 173.018 174.900 -0.268 0.000 1.302 501 G CA -0.219 44.606 45.100 -0.457 0.000 0.887 501 G HN 0.248 nan 8.290 nan 0.000 0.521 502 A N -0.764 121.908 122.820 -0.246 0.000 2.303 502 A HA 0.869 5.189 4.320 0.001 0.000 0.320 502 A C -0.476 177.065 177.584 -0.070 0.000 1.192 502 A CA -0.547 51.432 52.037 -0.098 0.000 0.821 502 A CB 1.587 20.556 19.000 -0.051 0.000 1.188 502 A HN 1.745 nan 8.150 nan 0.000 0.492 503 V N 2.271 122.166 119.914 -0.031 0.000 2.841 503 V HA 0.280 4.400 4.120 0.001 0.000 0.310 503 V C -0.844 175.247 176.094 -0.004 0.000 1.090 503 V CA -1.048 61.238 62.300 -0.024 0.000 0.930 503 V CB 2.225 34.030 31.823 -0.030 0.000 1.014 503 V HN 0.917 nan 8.190 nan 0.000 0.425 504 D N 2.275 122.671 120.400 -0.006 0.000 2.450 504 D HA 0.139 4.779 4.640 0.001 0.000 0.247 504 D C -0.103 176.194 176.300 -0.005 0.000 1.162 504 D CA 0.247 54.245 54.000 -0.003 0.000 0.879 504 D CB 1.762 42.557 40.800 -0.008 0.000 1.163 504 D HN 0.231 nan 8.370 nan 0.000 0.472 505 V N 5.589 125.503 119.914 -0.000 0.000 2.439 505 V HA 0.103 4.223 4.120 0.001 0.000 0.271 505 V C -1.835 174.251 176.094 -0.013 0.000 1.040 505 V CA -1.260 61.036 62.300 -0.008 0.000 1.002 505 V CB 0.634 32.454 31.823 -0.004 0.000 1.000 505 V HN 0.374 nan 8.190 nan 0.000 0.477 506 P HA 0.124 nan 4.420 nan 0.000 0.271 506 P C 0.917 178.196 177.300 -0.035 0.000 1.216 506 P CA -0.340 62.746 63.100 -0.022 0.000 0.771 506 P CB 0.498 32.182 31.700 -0.026 0.000 0.864 507 E N 1.023 121.208 120.200 -0.024 0.000 2.219 507 E HA -0.219 4.131 4.350 0.001 0.000 0.198 507 E C 1.076 177.594 176.600 -0.137 0.000 0.998 507 E CA 1.479 57.854 56.400 -0.042 0.000 0.818 507 E CB -0.696 29.023 29.700 0.032 0.000 0.741 507 E HN 0.299 nan 8.360 nan 0.000 0.477 508 S N 1.540 117.178 115.700 -0.103 0.000 2.377 508 S HA -0.285 4.185 4.470 0.001 0.000 0.224 508 S C 1.980 176.489 174.600 -0.152 0.000 1.042 508 S CA 1.746 59.873 58.200 -0.122 0.000 1.086 508 S CB -0.469 62.687 63.200 -0.074 0.000 0.995 508 S HN 0.330 nan 8.310 nan 0.000 0.428 509 R N 0.703 121.135 120.500 -0.113 0.000 2.189 509 R HA 0.085 4.425 4.340 0.001 0.000 0.223 509 R C 2.070 178.292 176.300 -0.130 0.000 1.092 509 R CA 0.809 56.845 56.100 -0.107 0.000 0.989 509 R CB -0.272 29.982 30.300 -0.076 0.000 0.876 509 R HN 0.461 nan 8.270 nan 0.000 0.457 510 I N -0.078 120.401 120.570 -0.150 0.000 2.235 510 I HA -0.142 4.028 4.170 0.001 0.000 0.241 510 I C 2.500 178.423 176.117 -0.323 0.000 1.085 510 I CA 1.029 62.235 61.300 -0.157 0.000 1.378 510 I CB -0.443 37.509 38.000 -0.080 0.000 1.076 510 I HN 0.185 nan 8.210 nan 0.000 0.415 511 A N 0.560 123.000 122.820 -0.632 0.000 1.892 511 A HA -0.303 4.018 4.320 0.001 0.000 0.218 511 A C 2.315 179.560 177.584 -0.565 0.000 1.188 511 A CA 2.217 53.515 52.037 -1.232 0.000 0.631 511 A CB -0.801 17.404 19.000 -1.324 0.000 0.822 511 A HN 0.531 nan 8.150 nan 0.000 0.447 512 E N -0.299 119.700 120.200 -0.335 0.000 2.023 512 E HA -0.213 4.138 4.350 0.001 0.000 0.196 512 E C 2.021 178.531 176.600 -0.149 0.000 1.003 512 E CA 1.375 57.662 56.400 -0.189 0.000 0.809 512 E CB -0.277 29.339 29.700 -0.141 0.000 0.755 512 E HN 0.587 nan 8.360 nan 0.000 0.449 513 L N 0.462 121.601 121.223 -0.141 0.000 2.043 513 L HA -0.255 4.086 4.340 0.001 0.000 0.212 513 L C 2.658 179.475 176.870 -0.088 0.000 1.075 513 L CA 1.328 56.108 54.840 -0.099 0.000 0.752 513 L CB -0.448 41.564 42.059 -0.078 0.000 0.891 513 L HN 0.289 nan 8.230 nan 0.000 0.432 514 A N -0.044 122.721 122.820 -0.093 0.000 1.873 514 A HA -0.263 4.057 4.320 0.001 0.000 0.218 514 A C 2.312 179.868 177.584 -0.047 0.000 1.193 514 A CA 1.898 53.925 52.037 -0.017 0.000 0.629 514 A CB -0.589 18.490 19.000 0.132 0.000 0.826 514 A HN 0.374 nan 8.150 nan 0.000 0.447 515 R N -0.640 119.835 120.500 -0.043 0.000 2.096 515 R HA -0.100 4.240 4.340 0.001 0.000 0.235 515 R C 2.503 178.763 176.300 -0.066 0.000 1.127 515 R CA 1.114 57.194 56.100 -0.033 0.000 0.968 515 R CB -0.611 29.675 30.300 -0.023 0.000 0.861 515 R HN 0.545 nan 8.270 nan 0.000 0.440 516 A N 2.074 124.848 122.820 -0.076 0.000 1.884 516 A HA -0.205 4.116 4.320 0.001 0.000 0.219 516 A C 2.126 179.651 177.584 -0.099 0.000 1.197 516 A CA 1.673 53.665 52.037 -0.075 0.000 0.637 516 A CB -0.517 18.441 19.000 -0.070 0.000 0.827 516 A HN 0.137 nan 8.150 nan 0.000 0.450 517 I N -0.110 120.376 120.570 -0.140 0.000 2.226 517 I HA -0.219 3.951 4.170 0.001 0.000 0.245 517 I C 2.428 178.364 176.117 -0.302 0.000 1.100 517 I CA 1.296 62.465 61.300 -0.219 0.000 1.374 517 I CB -1.503 36.319 38.000 -0.295 0.000 1.057 517 I HN 0.329 nan 8.210 nan 0.000 0.413 518 I N 0.993 121.387 120.570 -0.294 0.000 2.202 518 I HA -0.244 3.926 4.170 0.001 0.000 0.242 518 I C 2.551 178.606 176.117 -0.104 0.000 1.091 518 I CA 1.368 62.531 61.300 -0.229 0.000 1.368 518 I CB -0.422 37.514 38.000 -0.106 0.000 1.058 518 I HN 0.213 nan 8.210 nan 0.000 0.410 519 E N 0.868 121.023 120.200 -0.076 0.000 2.047 519 E HA -0.193 4.158 4.350 0.001 0.000 0.191 519 E C 2.335 178.910 176.600 -0.041 0.000 0.987 519 E CA 1.779 58.153 56.400 -0.043 0.000 0.799 519 E CB -0.140 29.539 29.700 -0.034 0.000 0.752 519 E HN 0.520 nan 8.360 nan 0.000 0.449 520 S N 0.982 116.649 115.700 -0.055 0.000 2.383 520 S HA -0.196 4.275 4.470 0.001 0.000 0.229 520 S C 1.955 176.537 174.600 -0.030 0.000 1.030 520 S CA 0.982 59.157 58.200 -0.041 0.000 1.002 520 S CB -0.238 62.934 63.200 -0.047 0.000 0.829 520 S HN 0.137 nan 8.310 nan 0.000 0.467 521 R N 0.918 121.392 120.500 -0.043 0.000 2.119 521 R HA 0.174 4.515 4.340 0.001 0.000 0.222 521 R C 1.712 178.017 176.300 0.008 0.000 1.088 521 R CA 0.671 56.766 56.100 -0.009 0.000 0.984 521 R CB -0.343 29.957 30.300 0.001 0.000 0.884 521 R HN 0.468 nan 8.270 nan 0.000 0.447 522 S N 0.000 115.699 115.700 -0.001 0.000 2.498 522 S HA 0.000 4.470 4.470 0.001 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 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517