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 2fhh_1_N 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 0.000 174.740 174.700 0.067 0.000 1.109 301 T CA 0.000 62.130 62.100 0.051 0.000 1.349 301 T CB 0.000 68.902 68.868 0.056 0.000 0.612 302 T N 3.025 117.620 114.554 0.068 0.000 3.071 302 T HA 0.586 4.936 4.350 0.000 0.000 0.311 302 T C -0.908 173.841 174.700 0.083 0.000 1.042 302 T CA -0.660 61.490 62.100 0.083 0.000 1.028 302 T CB 0.681 69.602 68.868 0.089 0.000 1.068 302 T HN 0.434 nan 8.240 nan 0.000 0.451 303 I N 2.944 123.570 120.570 0.093 0.000 2.530 303 I HA 0.702 4.872 4.170 0.000 0.000 0.297 303 I C -0.323 175.858 176.117 0.107 0.000 1.011 303 I CA -1.088 60.271 61.300 0.099 0.000 1.107 303 I CB 1.720 39.786 38.000 0.109 0.000 1.285 303 I HN 0.331 nan 8.210 nan 0.000 0.436 304 V N 4.340 124.320 119.914 0.110 0.000 2.789 304 V HA 0.878 4.999 4.120 0.000 0.000 0.311 304 V C -0.765 175.407 176.094 0.130 0.000 1.073 304 V CA -0.361 62.010 62.300 0.119 0.000 0.921 304 V CB 2.133 34.023 31.823 0.110 0.000 1.009 304 V HN 0.957 nan 8.190 nan 0.000 0.426 305 A N 6.328 129.234 122.820 0.142 0.000 2.393 305 A HA 0.915 5.235 4.320 0.000 0.000 0.306 305 A C -1.582 176.105 177.584 0.172 0.000 1.050 305 A CA -0.526 51.603 52.037 0.154 0.000 0.724 305 A CB 1.483 20.573 19.000 0.150 0.000 1.248 305 A HN 0.799 nan 8.150 nan 0.000 0.424 306 L N 1.346 122.691 121.223 0.203 0.000 2.381 306 L HA 0.551 4.891 4.340 0.000 0.000 0.268 306 L C -0.171 176.873 176.870 0.290 0.000 0.997 306 L CA -0.631 54.364 54.840 0.259 0.000 0.818 306 L CB 2.509 44.749 42.059 0.302 0.000 1.310 306 L HN 0.755 nan 8.230 nan 0.000 0.416 307 K N 2.411 122.992 120.400 0.302 0.000 2.265 307 K HA 0.462 4.782 4.320 0.000 0.000 0.267 307 K C -1.479 175.325 176.600 0.340 0.000 0.994 307 K CA -0.467 55.957 56.287 0.228 0.000 0.860 307 K CB 1.192 33.783 32.500 0.151 0.000 1.099 307 K HN 0.409 nan 8.250 nan 0.000 0.448 308 Y N 1.850 122.252 120.300 0.170 0.000 2.633 308 Y HA 0.513 5.063 4.550 0.000 0.000 0.339 308 Y C -2.052 173.904 175.900 0.094 0.000 1.045 308 Y CA -2.637 55.532 58.100 0.116 0.000 1.098 308 Y CB 0.531 39.044 38.460 0.089 0.000 1.296 308 Y HN 0.407 nan 8.280 nan 0.000 0.494 309 P HA -0.225 nan 4.420 nan 0.000 0.217 309 P C 1.507 178.805 177.300 -0.004 0.000 1.162 309 P CA 2.925 66.068 63.100 0.072 0.000 0.901 309 P CB -0.404 31.372 31.700 0.126 0.000 0.793 310 G N -1.087 107.751 108.800 0.063 0.000 2.421 310 G HA2 0.111 4.071 3.960 0.000 0.000 0.216 310 G HA3 0.111 4.071 3.960 0.000 0.000 0.216 310 G C 1.003 175.784 174.900 -0.199 0.000 1.171 310 G CA 1.347 46.469 45.100 0.036 0.000 0.775 310 G HN 0.642 nan 8.290 nan 0.000 0.543 311 G N -1.601 106.619 108.800 -0.967 0.000 2.818 311 G HA2 0.486 4.446 3.960 0.000 0.000 0.109 311 G HA3 0.486 4.446 3.960 0.000 0.000 0.109 311 G C -1.327 173.151 174.900 -0.703 0.000 1.206 311 G CA 0.401 45.202 45.100 -0.498 0.000 1.243 311 G HN 0.999 nan 8.290 nan 0.000 0.609 312 V N -1.628 118.184 119.914 -0.169 0.000 3.007 312 V HA 0.876 4.996 4.120 0.000 0.000 0.311 312 V C -0.810 175.503 176.094 0.366 0.000 1.120 312 V CA -1.008 61.370 62.300 0.130 0.000 0.980 312 V CB 1.320 33.220 31.823 0.128 0.000 1.033 312 V HN 1.321 nan 8.190 nan 0.000 0.429 313 V N 4.520 124.650 119.914 0.360 0.000 2.656 313 V HA 0.790 4.910 4.120 0.000 0.000 0.307 313 V C -0.644 175.564 176.094 0.190 0.000 1.051 313 V CA -0.552 61.900 62.300 0.253 0.000 0.893 313 V CB 1.709 33.653 31.823 0.202 0.000 0.999 313 V HN 1.128 nan 8.190 nan 0.000 0.426 314 M N 6.561 126.252 119.600 0.152 0.000 2.395 314 M HA 0.888 5.368 4.480 0.000 0.000 0.307 314 M C -1.060 175.304 176.300 0.106 0.000 1.091 314 M CA -0.433 54.948 55.300 0.135 0.000 0.919 314 M CB 1.894 34.580 32.600 0.142 0.000 1.662 314 M HN 0.913 nan 8.290 nan 0.000 0.440 315 A N 2.927 125.807 122.820 0.100 0.000 2.486 315 A HA 0.928 5.248 4.320 0.000 0.000 0.300 315 A C -0.897 176.736 177.584 0.081 0.000 1.048 315 A CA -0.437 51.649 52.037 0.082 0.000 0.696 315 A CB 1.835 20.884 19.000 0.080 0.000 1.278 315 A HN 0.980 nan 8.150 nan 0.000 0.405 316 G N 0.819 109.658 108.800 0.065 0.000 2.659 316 G HA2 0.562 4.522 3.960 0.000 0.000 0.296 316 G HA3 0.562 4.522 3.960 0.000 0.000 0.296 316 G C -0.693 174.237 174.900 0.049 0.000 1.369 316 G CA -0.098 45.040 45.100 0.063 0.000 0.937 316 G HN 1.024 nan 8.290 nan 0.000 0.485 317 D N -0.799 119.629 120.400 0.047 0.000 2.274 317 D HA 0.224 4.864 4.640 0.000 0.000 0.256 317 D C 0.875 177.186 176.300 0.018 0.000 1.274 317 D CA -0.294 53.725 54.000 0.032 0.000 0.998 317 D CB 0.646 41.457 40.800 0.019 0.000 1.139 317 D HN 0.346 nan 8.370 nan 0.000 0.540 318 R N -1.440 119.063 120.500 0.004 0.000 2.549 318 R HA 0.249 4.589 4.340 0.000 0.000 0.344 318 R C 0.147 176.442 176.300 -0.008 0.000 0.979 318 R CA -0.644 55.454 56.100 -0.003 0.000 1.140 318 R CB -0.344 29.950 30.300 -0.011 0.000 1.377 318 R HN 0.263 nan 8.270 nan 0.000 0.541 319 R N 2.048 122.543 120.500 -0.009 0.000 2.543 319 R HA 0.172 4.512 4.340 0.000 0.000 0.277 319 R C -0.511 175.789 176.300 -0.000 0.000 1.074 319 R CA 0.294 56.387 56.100 -0.012 0.000 1.076 319 R CB 0.788 31.076 30.300 -0.018 0.000 0.993 319 R HN 0.098 nan 8.270 nan 0.000 0.459 320 S N 2.121 117.819 115.700 -0.003 0.000 2.672 320 S HA 0.384 4.854 4.470 0.000 0.000 0.291 320 S C -0.972 173.628 174.600 -0.001 0.000 1.145 320 S CA -0.575 57.628 58.200 0.004 0.000 1.013 320 S CB 1.516 64.720 63.200 0.006 0.000 1.017 320 S HN 0.679 nan 8.310 nan 0.000 0.487 321 T N 2.186 116.741 114.554 0.001 0.000 2.942 321 T HA 0.639 4.989 4.350 0.000 0.000 0.289 321 T C -1.257 173.443 174.700 -0.000 0.000 1.044 321 T CA -0.419 61.680 62.100 -0.002 0.000 1.023 321 T CB 1.748 70.615 68.868 -0.002 0.000 1.123 321 T HN 0.814 nan 8.240 nan 0.000 0.512 322 Q N 2.243 122.042 119.800 -0.002 0.000 2.709 322 Q HA 0.502 4.843 4.340 0.000 0.000 0.232 322 Q C 0.166 176.164 176.000 -0.002 0.000 0.856 322 Q CA 0.034 55.836 55.803 -0.002 0.000 0.788 322 Q CB 0.365 29.101 28.738 -0.003 0.000 1.386 322 Q HN 1.340 nan 8.270 nan 0.000 0.453 323 G N 3.864 112.663 108.800 -0.000 0.000 2.498 323 G HA2 -0.355 3.605 3.960 0.000 0.000 0.251 323 G HA3 -0.355 3.605 3.960 0.000 0.000 0.251 323 G C -0.261 174.638 174.900 -0.001 0.000 1.170 323 G CA 0.026 45.126 45.100 -0.000 0.000 0.944 323 G HN 0.962 nan 8.290 nan 0.000 0.567 324 N N -0.409 118.289 118.700 -0.004 0.000 2.635 324 N HA 0.541 5.281 4.740 0.000 0.000 0.307 324 N C 0.078 175.582 175.510 -0.010 0.000 1.433 324 N CA -0.240 52.806 53.050 -0.006 0.000 0.973 324 N CB 0.592 39.075 38.487 -0.007 0.000 1.304 324 N HN 0.522 nan 8.380 nan 0.000 0.507 325 M N 1.860 121.455 119.600 -0.009 0.000 2.106 325 M HA 0.349 4.829 4.480 0.000 0.000 0.288 325 M C -1.384 174.909 176.300 -0.011 0.000 0.941 325 M CA -0.787 54.506 55.300 -0.010 0.000 0.934 325 M CB 1.761 34.356 32.600 -0.008 0.000 1.551 325 M HN 0.153 nan 8.290 nan 0.000 0.437 326 I N 3.293 123.854 120.570 -0.015 0.000 2.598 326 I HA -0.017 4.153 4.170 0.000 0.000 0.284 326 I C 1.099 177.208 176.117 -0.014 0.000 1.140 326 I CA 0.650 61.940 61.300 -0.017 0.000 1.420 326 I CB 0.879 38.865 38.000 -0.023 0.000 1.387 326 I HN 0.731 nan 8.210 nan 0.000 0.553 327 S N 3.000 118.694 115.700 -0.011 0.000 2.780 327 S HA 0.537 5.007 4.470 0.000 0.000 0.248 327 S C 0.280 174.875 174.600 -0.007 0.000 1.036 327 S CA -0.046 58.148 58.200 -0.008 0.000 1.061 327 S CB 0.366 63.562 63.200 -0.006 0.000 1.037 327 S HN 0.818 nan 8.310 nan 0.000 0.584 328 G N 1.226 110.021 108.800 -0.010 0.000 2.755 328 G HA2 0.555 4.515 3.960 0.000 0.000 0.297 328 G HA3 0.555 4.515 3.960 0.000 0.000 0.297 328 G C -0.326 174.564 174.900 -0.016 0.000 1.441 328 G CA -1.048 44.046 45.100 -0.009 0.000 0.964 328 G HN 0.208 nan 8.290 nan 0.000 0.540 329 R N 0.125 120.613 120.500 -0.019 0.000 2.541 329 R HA 0.270 4.610 4.340 0.000 0.000 0.332 329 R C -0.405 175.877 176.300 -0.030 0.000 0.951 329 R CA 0.003 56.085 56.100 -0.030 0.000 1.136 329 R CB 0.945 31.222 30.300 -0.038 0.000 1.449 329 R HN 0.447 nan 8.270 nan 0.000 0.531 330 D N 0.445 120.834 120.400 -0.018 0.000 2.914 330 D HA 0.060 4.701 4.640 0.000 0.000 0.349 330 D C -0.203 176.092 176.300 -0.009 0.000 1.540 330 D CA -0.378 53.614 54.000 -0.013 0.000 0.778 330 D CB -0.084 40.710 40.800 -0.010 0.000 1.213 330 D HN -0.106 nan 8.370 nan 0.000 0.451 331 V N 0.970 120.881 119.914 -0.006 0.000 2.637 331 V HA 0.238 4.358 4.120 0.000 0.000 0.296 331 V C 0.984 177.064 176.094 -0.024 0.000 1.046 331 V CA -0.362 61.937 62.300 -0.002 0.000 1.066 331 V CB 0.657 32.487 31.823 0.013 0.000 0.968 331 V HN 0.099 nan 8.190 nan 0.000 0.483 332 R N 3.960 124.427 120.500 -0.055 0.000 2.296 332 R HA 0.295 4.635 4.340 0.000 0.000 0.327 332 R C 0.258 176.417 176.300 -0.235 0.000 1.137 332 R CA -0.316 55.693 56.100 -0.153 0.000 1.020 332 R CB 0.635 30.806 30.300 -0.215 0.000 1.110 332 R HN 0.679 nan 8.270 nan 0.000 0.499 333 K N 0.777 121.098 120.400 -0.131 0.000 2.404 333 K HA 0.124 4.444 4.320 0.000 0.000 0.194 333 K C 0.202 176.785 176.600 -0.028 0.000 1.023 333 K CA 0.296 56.572 56.287 -0.019 0.000 1.094 333 K CB 0.815 33.348 32.500 0.054 0.000 0.841 333 K HN 0.164 nan 8.250 nan 0.000 0.523 334 V N 1.775 121.565 119.914 -0.207 0.000 2.448 334 V HA 0.318 4.438 4.120 0.000 0.000 0.295 334 V C -1.081 174.868 176.094 -0.242 0.000 1.025 334 V CA -0.948 61.306 62.300 -0.076 0.000 0.859 334 V CB 0.663 32.482 31.823 -0.005 0.000 0.988 334 V HN 0.027 nan 8.190 nan 0.000 0.431 335 Y N 3.434 123.779 120.300 0.074 0.000 2.485 335 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 335 Y C 0.206 176.146 175.900 0.067 0.000 0.998 335 Y CA -1.080 57.060 58.100 0.067 0.000 1.059 335 Y CB 1.916 40.421 38.460 0.074 0.000 1.234 335 Y HN 0.433 nan 8.280 nan 0.000 0.461 336 I N 3.099 123.789 120.570 0.201 0.000 2.269 336 I HA 0.059 4.229 4.170 0.000 0.000 0.293 336 I C 0.482 176.666 176.117 0.112 0.000 1.106 336 I CA 0.108 61.483 61.300 0.124 0.000 1.248 336 I CB 0.747 38.785 38.000 0.063 0.000 1.444 336 I HN 0.859 nan 8.210 nan 0.000 0.497 337 T N 3.047 117.663 114.554 0.103 0.000 2.777 337 T HA -0.068 4.282 4.350 0.000 0.000 0.266 337 T C 0.380 175.049 174.700 -0.051 0.000 1.040 337 T CA 0.900 63.008 62.100 0.014 0.000 1.141 337 T CB -0.182 68.681 68.868 -0.009 0.000 0.868 337 T HN 0.744 nan 8.240 nan 0.000 0.444 338 D N -0.385 120.005 120.400 -0.017 0.000 2.895 338 D HA 0.202 4.842 4.640 0.000 0.000 0.320 338 D C -0.123 176.174 176.300 -0.006 0.000 1.249 338 D CA -0.681 53.312 54.000 -0.011 0.000 0.997 338 D CB 0.006 40.799 40.800 -0.012 0.000 1.430 338 D HN -0.244 nan 8.370 nan 0.000 0.558 339 D N -1.218 119.167 120.400 -0.025 0.000 2.221 339 D HA -0.132 4.508 4.640 0.000 0.000 0.204 339 D C 0.519 176.551 176.300 -0.447 0.000 0.982 339 D CA 1.515 55.389 54.000 -0.210 0.000 0.857 339 D CB -0.043 40.642 40.800 -0.191 0.000 0.934 339 D HN 0.402 nan 8.370 nan 0.000 0.475 340 Y N -0.576 119.766 120.300 0.071 0.000 2.626 340 Y HA 0.191 4.741 4.550 0.000 0.000 0.248 340 Y C 0.117 176.113 175.900 0.159 0.000 1.147 340 Y CA -0.243 57.927 58.100 0.117 0.000 1.219 340 Y CB 0.864 39.409 38.460 0.142 0.000 1.279 340 Y HN -0.248 nan 8.280 nan 0.000 0.541 341 T N 0.102 114.787 114.554 0.218 0.000 2.841 341 T HA 0.819 5.169 4.350 0.000 0.000 0.285 341 T C -0.356 174.447 174.700 0.173 0.000 0.991 341 T CA -0.780 61.457 62.100 0.228 0.000 0.966 341 T CB 1.987 70.971 68.868 0.193 0.000 0.962 341 T HN 0.117 nan 8.240 nan 0.000 0.438 342 A N 2.096 125.035 122.820 0.199 0.000 2.330 342 A HA 0.845 5.165 4.320 0.000 0.000 0.327 342 A C 0.067 177.782 177.584 0.218 0.000 1.155 342 A CA -0.842 51.308 52.037 0.187 0.000 0.803 342 A CB 1.497 20.593 19.000 0.160 0.000 1.208 342 A HN 0.810 nan 8.150 nan 0.000 0.477 343 T N 1.173 115.869 114.554 0.237 0.000 2.841 343 T HA 0.642 4.992 4.350 0.000 0.000 0.285 343 T C 0.091 174.945 174.700 0.256 0.000 0.991 343 T CA 0.198 62.430 62.100 0.220 0.000 0.966 343 T CB 0.875 69.858 68.868 0.191 0.000 0.962 343 T HN 1.253 nan 8.240 nan 0.000 0.438 344 G N 3.492 112.412 108.800 0.200 0.000 2.417 344 G HA2 0.694 4.654 3.960 0.000 0.000 0.334 344 G HA3 0.694 4.654 3.960 0.000 0.000 0.334 344 G C -1.034 173.968 174.900 0.171 0.000 1.150 344 G CA -0.873 44.350 45.100 0.205 0.000 0.923 344 G HN 0.862 nan 8.290 nan 0.000 0.485 345 I N -0.857 119.829 120.570 0.193 0.000 2.607 345 I HA 0.798 4.968 4.170 0.000 0.000 0.290 345 I C -0.076 176.129 176.117 0.147 0.000 1.129 345 I CA -2.073 59.325 61.300 0.165 0.000 1.042 345 I CB 1.488 39.604 38.000 0.193 0.000 1.242 345 I HN 0.693 nan 8.210 nan 0.000 0.421 346 A N 3.169 126.064 122.820 0.125 0.000 2.354 346 A HA 1.070 5.390 4.320 0.000 0.000 0.321 346 A C 0.475 178.112 177.584 0.088 0.000 1.125 346 A CA -0.049 52.049 52.037 0.100 0.000 0.799 346 A CB 0.945 20.000 19.000 0.092 0.000 1.293 346 A HN 2.288 nan 8.150 nan 0.000 0.452 347 G N -0.435 108.405 108.800 0.066 0.000 2.601 347 G HA2 -0.023 3.937 3.960 0.000 0.000 0.224 347 G HA3 -0.023 3.937 3.960 0.000 0.000 0.224 347 G C 0.063 174.979 174.900 0.027 0.000 1.171 347 G CA -0.075 45.054 45.100 0.048 0.000 1.009 347 G HN 1.425 nan 8.290 nan 0.000 0.589 348 T N 2.300 116.857 114.554 0.006 0.000 2.769 348 T HA 0.490 4.840 4.350 0.000 0.000 0.293 348 T C 1.735 176.414 174.700 -0.035 0.000 0.931 348 T CA 1.090 63.178 62.100 -0.021 0.000 1.139 348 T CB 1.073 69.915 68.868 -0.043 0.000 0.881 348 T HN 1.571 nan 8.240 nan 0.000 0.532 349 A N 4.437 127.247 122.820 -0.016 0.000 1.873 349 A HA -0.083 4.237 4.320 0.000 0.000 0.218 349 A C 2.596 180.158 177.584 -0.037 0.000 1.193 349 A CA 1.954 53.987 52.037 -0.006 0.000 0.629 349 A CB -1.163 17.841 19.000 0.007 0.000 0.826 349 A HN 0.922 nan 8.150 nan 0.000 0.447 350 A N -0.793 121.994 122.820 -0.055 0.000 1.948 350 A HA -0.055 4.265 4.320 0.000 0.000 0.220 350 A C 2.243 179.741 177.584 -0.145 0.000 1.177 350 A CA 2.190 54.180 52.037 -0.078 0.000 0.636 350 A CB -0.946 18.011 19.000 -0.072 0.000 0.815 350 A HN 0.521 nan 8.150 nan 0.000 0.449 351 V N -0.520 119.269 119.914 -0.210 0.000 2.302 351 V HA -0.119 4.001 4.120 0.000 0.000 0.243 351 V C 3.013 178.816 176.094 -0.485 0.000 1.036 351 V CA 1.589 63.632 62.300 -0.430 0.000 1.020 351 V CB -1.508 30.019 31.823 -0.493 0.000 0.657 351 V HN 0.598 nan 8.190 nan 0.000 0.453 352 A N 0.305 122.989 122.820 -0.227 0.000 1.903 352 A HA -0.222 4.099 4.320 0.000 0.000 0.219 352 A C 2.429 179.987 177.584 -0.044 0.000 1.191 352 A CA 2.514 54.529 52.037 -0.037 0.000 0.638 352 A CB -0.965 18.071 19.000 0.061 0.000 0.823 352 A HN 0.320 nan 8.150 nan 0.000 0.451 353 V N -0.095 119.790 119.914 -0.048 0.000 2.332 353 V HA -0.283 3.837 4.120 0.000 0.000 0.248 353 V C 2.570 178.588 176.094 -0.127 0.000 1.055 353 V CA 2.444 64.712 62.300 -0.054 0.000 1.038 353 V CB -0.664 31.166 31.823 0.011 0.000 0.651 353 V HN 0.793 nan 8.190 nan 0.000 0.450 354 E N -0.701 119.417 120.200 -0.137 0.000 2.107 354 E HA -0.185 4.165 4.350 0.000 0.000 0.191 354 E C 2.198 178.773 176.600 -0.042 0.000 0.982 354 E CA 1.024 57.352 56.400 -0.120 0.000 0.809 354 E CB -0.093 29.506 29.700 -0.168 0.000 0.756 354 E HN 0.475 nan 8.360 nan 0.000 0.459 355 F N 1.342 121.220 119.950 -0.120 0.000 2.025 355 F HA -0.223 4.304 4.527 0.000 0.000 0.297 355 F C 2.522 178.236 175.800 -0.143 0.000 1.132 355 F CA 1.240 59.158 58.000 -0.138 0.000 1.191 355 F CB -1.436 37.464 39.000 -0.166 0.000 0.963 355 F HN 0.120 nan 8.300 nan 0.000 0.481 356 A N -0.089 122.711 122.820 -0.033 0.000 1.859 356 A HA -0.296 4.025 4.320 0.000 0.000 0.218 356 A C 2.421 179.912 177.584 -0.154 0.000 1.209 356 A CA 2.334 54.218 52.037 -0.255 0.000 0.639 356 A CB -1.102 17.278 19.000 -1.034 0.000 0.835 356 A HN 0.344 nan 8.150 nan 0.000 0.450 357 R N -1.059 119.333 120.500 -0.181 0.000 2.094 357 R HA -0.196 4.144 4.340 0.000 0.000 0.239 357 R C 2.121 178.411 176.300 -0.018 0.000 1.137 357 R CA 2.030 58.081 56.100 -0.082 0.000 0.943 357 R CB -0.494 29.767 30.300 -0.064 0.000 0.850 357 R HN 0.452 nan 8.270 nan 0.000 0.433 358 L N 0.013 121.246 121.223 0.016 0.000 2.027 358 L HA -0.178 4.162 4.340 0.000 0.000 0.206 358 L C 2.086 179.007 176.870 0.085 0.000 1.074 358 L CA 1.737 56.603 54.840 0.044 0.000 0.745 358 L CB -0.995 41.103 42.059 0.065 0.000 0.898 358 L HN 0.244 nan 8.230 nan 0.000 0.433 359 Y N 0.585 120.854 120.300 -0.051 0.000 2.081 359 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 359 Y C 2.444 178.313 175.900 -0.052 0.000 1.163 359 Y CA 1.736 59.790 58.100 -0.077 0.000 1.135 359 Y CB -1.014 37.371 38.460 -0.125 0.000 0.970 359 Y HN 0.264 nan 8.280 nan 0.000 0.498 360 A N -0.603 122.140 122.820 -0.129 0.000 1.908 360 A HA -0.192 4.128 4.320 0.000 0.000 0.218 360 A C 2.432 179.951 177.584 -0.108 0.000 1.181 360 A CA 2.368 54.294 52.037 -0.185 0.000 0.627 360 A CB -1.383 17.571 19.000 -0.076 0.000 0.818 360 A HN 0.344 nan 8.150 nan 0.000 0.445 361 V N -0.134 119.753 119.914 -0.044 0.000 2.343 361 V HA -0.285 3.835 4.120 0.000 0.000 0.247 361 V C 2.498 178.602 176.094 0.015 0.000 1.051 361 V CA 2.326 64.620 62.300 -0.010 0.000 1.036 361 V CB -0.791 31.023 31.823 -0.015 0.000 0.654 361 V HN 0.756 nan 8.190 nan 0.000 0.451 362 E N 0.128 120.327 120.200 -0.001 0.000 2.038 362 E HA -0.223 4.127 4.350 0.000 0.000 0.195 362 E C 2.247 178.886 176.600 0.064 0.000 1.000 362 E CA 1.590 58.019 56.400 0.049 0.000 0.803 362 E CB -0.137 29.599 29.700 0.059 0.000 0.750 362 E HN 0.559 nan 8.360 nan 0.000 0.448 363 L N 0.507 121.676 121.223 -0.090 0.000 1.989 363 L HA -0.210 4.130 4.340 0.000 0.000 0.211 363 L C 2.787 179.671 176.870 0.023 0.000 1.071 363 L CA 1.790 56.572 54.840 -0.097 0.000 0.749 363 L CB -0.660 41.232 42.059 -0.279 0.000 0.890 363 L HN 0.292 nan 8.230 nan 0.000 0.431 364 E N -0.612 119.595 120.200 0.011 0.000 2.110 364 E HA -0.294 4.056 4.350 0.000 0.000 0.193 364 E C 2.237 178.890 176.600 0.089 0.000 0.988 364 E CA 1.111 57.538 56.400 0.044 0.000 0.804 364 E CB -0.099 29.618 29.700 0.027 0.000 0.745 364 E HN 0.490 nan 8.360 nan 0.000 0.458 365 H N -0.812 118.272 119.070 0.023 0.000 2.353 365 H HA -0.190 4.366 4.556 0.000 0.000 0.300 365 H C 1.905 177.261 175.328 0.046 0.000 1.090 365 H CA 1.815 57.879 56.048 0.028 0.000 1.327 365 H CB -0.178 29.602 29.762 0.028 0.000 1.383 365 H HN 0.328 nan 8.280 nan 0.000 0.508 366 Y N 1.641 121.922 120.300 -0.032 0.000 2.145 366 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 366 Y C 2.816 178.662 175.900 -0.089 0.000 1.145 366 Y CA 2.121 60.176 58.100 -0.074 0.000 1.148 366 Y CB -0.261 38.187 38.460 -0.019 0.000 0.981 366 Y HN 0.279 nan 8.280 nan 0.000 0.507 367 E N 0.250 120.517 120.200 0.113 0.000 2.023 367 E HA -0.273 4.077 4.350 0.000 0.000 0.196 367 E C 2.071 178.628 176.600 -0.073 0.000 1.003 367 E CA 1.849 58.276 56.400 0.046 0.000 0.809 367 E CB -0.115 29.628 29.700 0.071 0.000 0.755 367 E HN 0.480 nan 8.360 nan 0.000 0.449 368 K N 0.030 120.380 120.400 -0.084 0.000 2.211 368 K HA -0.135 4.185 4.320 0.000 0.000 0.204 368 K C 2.211 178.705 176.600 -0.177 0.000 1.047 368 K CA 0.844 57.067 56.287 -0.106 0.000 0.935 368 K CB -0.016 32.438 32.500 -0.077 0.000 0.728 368 K HN 0.232 nan 8.250 nan 0.000 0.452 369 L N 0.509 121.559 121.223 -0.288 0.000 2.084 369 L HA -0.088 4.252 4.340 0.000 0.000 0.202 369 L C 1.999 178.690 176.870 -0.299 0.000 1.074 369 L CA 0.867 55.516 54.840 -0.319 0.000 0.757 369 L CB -0.069 41.729 42.059 -0.434 0.000 0.918 369 L HN 0.066 nan 8.230 nan 0.000 0.444 370 E N -0.245 119.699 120.200 -0.427 0.000 2.385 370 E HA 0.063 4.413 4.350 0.000 0.000 0.194 370 E C 1.529 178.014 176.600 -0.192 0.000 1.013 370 E CA 0.807 56.982 56.400 -0.376 0.000 0.866 370 E CB 0.391 29.687 29.700 -0.673 0.000 0.832 370 E HN 0.489 nan 8.360 nan 0.000 0.500 371 G N 0.296 109.007 108.800 -0.148 0.000 2.175 371 G HA2 -0.252 3.709 3.960 0.000 0.000 0.244 371 G HA3 -0.252 3.709 3.960 0.000 0.000 0.244 371 G C 0.220 175.115 174.900 -0.008 0.000 0.982 371 G CA 0.358 45.421 45.100 -0.062 0.000 0.641 371 G HN 0.162 nan 8.290 nan 0.000 0.527 372 V N 1.916 121.842 119.914 0.019 0.000 2.888 372 V HA 0.594 4.715 4.120 0.000 0.000 0.309 372 V C -2.052 174.150 176.094 0.179 0.000 1.114 372 V CA -1.434 60.921 62.300 0.092 0.000 0.940 372 V CB 2.621 34.507 31.823 0.105 0.000 1.021 372 V HN 0.125 nan 8.190 nan 0.000 0.426 373 P HA 0.121 nan 4.420 nan 0.000 0.268 373 P C -0.257 177.104 177.300 0.101 0.000 1.208 373 P CA -0.025 63.152 63.100 0.129 0.000 0.777 373 P CB 0.762 32.498 31.700 0.060 0.000 0.875 374 L N 1.122 122.321 121.223 -0.040 0.000 2.483 374 L HA 0.053 4.393 4.340 0.000 0.000 0.275 374 L C 1.317 178.115 176.870 -0.121 0.000 1.220 374 L CA 0.136 54.831 54.840 -0.241 0.000 0.833 374 L CB -0.364 41.461 42.059 -0.390 0.000 1.102 374 L HN 0.411 nan 8.230 nan 0.000 0.490 375 T N 0.900 115.389 114.554 -0.109 0.000 2.855 375 T HA -0.106 4.244 4.350 0.000 0.000 0.322 375 T C 0.811 175.484 174.700 -0.046 0.000 1.088 375 T CA -0.097 61.975 62.100 -0.047 0.000 1.104 375 T CB 0.341 69.195 68.868 -0.023 0.000 0.996 375 T HN 0.434 nan 8.240 nan 0.000 0.549 376 F N 1.554 121.427 119.950 -0.129 0.000 2.171 376 F HA -0.016 4.511 4.527 0.000 0.000 0.300 376 F C 2.364 178.080 175.800 -0.140 0.000 1.090 376 F CA 1.464 59.394 58.000 -0.118 0.000 1.293 376 F CB -0.743 38.191 39.000 -0.110 0.000 1.013 376 F HN 0.674 nan 8.300 nan 0.000 0.486 377 A N 0.324 123.117 122.820 -0.046 0.000 1.883 377 A HA -0.120 4.200 4.320 0.000 0.000 0.217 377 A C 2.536 179.952 177.584 -0.280 0.000 1.186 377 A CA 1.861 53.791 52.037 -0.178 0.000 0.624 377 A CB -1.821 17.148 19.000 -0.051 0.000 0.822 377 A HN 0.497 nan 8.150 nan 0.000 0.444 378 G N -0.207 108.465 108.800 -0.215 0.000 2.491 378 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 378 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 378 G C 1.663 176.397 174.900 -0.277 0.000 1.180 378 G CA 1.225 46.181 45.100 -0.241 0.000 0.774 378 G HN 0.601 nan 8.290 nan 0.000 0.562 379 K N -0.013 120.202 120.400 -0.309 0.000 2.044 379 K HA -0.061 4.259 4.320 0.000 0.000 0.210 379 K C 2.466 178.893 176.600 -0.288 0.000 1.049 379 K CA 1.268 57.396 56.287 -0.265 0.000 0.927 379 K CB -0.331 31.967 32.500 -0.337 0.000 0.713 379 K HN 0.338 nan 8.250 nan 0.000 0.443 380 I N 1.348 121.592 120.570 -0.543 0.000 2.163 380 I HA -0.329 3.841 4.170 0.000 0.000 0.243 380 I C 2.308 178.154 176.117 -0.452 0.000 1.085 380 I CA 1.293 62.263 61.300 -0.549 0.000 1.347 380 I CB -0.373 37.058 38.000 -0.949 0.000 1.044 380 I HN 0.238 nan 8.210 nan 0.000 0.408 381 N N 0.663 119.100 118.700 -0.438 0.000 2.069 381 N HA -0.193 4.548 4.740 0.000 0.000 0.191 381 N C 1.922 177.341 175.510 -0.151 0.000 1.031 381 N CA 1.339 54.233 53.050 -0.260 0.000 0.852 381 N CB 0.026 38.417 38.487 -0.159 0.000 1.018 381 N HN 0.019 nan 8.380 nan 0.000 0.423 382 R N 0.726 121.143 120.500 -0.138 0.000 2.094 382 R HA -0.105 4.235 4.340 0.000 0.000 0.239 382 R C 2.239 178.430 176.300 -0.182 0.000 1.137 382 R CA 0.848 56.899 56.100 -0.082 0.000 0.943 382 R CB -1.468 28.843 30.300 0.017 0.000 0.850 382 R HN 0.381 nan 8.270 nan 0.000 0.433 383 L N 0.205 121.216 121.223 -0.353 0.000 2.012 383 L HA -0.200 4.140 4.340 0.000 0.000 0.210 383 L C 2.225 178.745 176.870 -0.583 0.000 1.073 383 L CA 1.723 56.087 54.840 -0.793 0.000 0.748 383 L CB -0.483 40.858 42.059 -1.197 0.000 0.891 383 L HN 0.242 nan 8.230 nan 0.000 0.431 384 A N 0.230 122.915 122.820 -0.225 0.000 1.892 384 A HA -0.272 4.048 4.320 0.000 0.000 0.218 384 A C 2.125 179.683 177.584 -0.043 0.000 1.188 384 A CA 2.107 54.172 52.037 0.047 0.000 0.631 384 A CB -0.866 18.298 19.000 0.273 0.000 0.822 384 A HN 0.499 nan 8.150 nan 0.000 0.447 385 I N -1.189 119.346 120.570 -0.060 0.000 2.118 385 I HA -0.353 3.817 4.170 0.000 0.000 0.241 385 I C 2.764 178.837 176.117 -0.074 0.000 1.070 385 I CA 2.207 63.484 61.300 -0.038 0.000 1.327 385 I CB -0.359 37.624 38.000 -0.028 0.000 1.034 385 I HN 0.507 nan 8.210 nan 0.000 0.405 386 M N 0.520 120.028 119.600 -0.154 0.000 2.073 386 M HA -0.251 4.229 4.480 0.000 0.000 0.258 386 M C 2.350 178.535 176.300 -0.192 0.000 1.070 386 M CA 2.039 57.236 55.300 -0.172 0.000 1.103 386 M CB -0.121 32.292 32.600 -0.312 0.000 1.321 386 M HN 0.040 nan 8.290 nan 0.000 0.405 387 V N 0.311 120.002 119.914 -0.371 0.000 2.282 387 V HA -0.348 3.772 4.120 0.000 0.000 0.249 387 V C 2.468 178.543 176.094 -0.030 0.000 1.057 387 V CA 2.467 64.609 62.300 -0.263 0.000 1.032 387 V CB -0.970 30.693 31.823 -0.267 0.000 0.645 387 V HN 0.543 nan 8.190 nan 0.000 0.447 388 R N 0.161 120.652 120.500 -0.014 0.000 2.075 388 R HA -0.110 4.230 4.340 0.000 0.000 0.232 388 R C 2.305 178.626 176.300 0.035 0.000 1.126 388 R CA 1.434 57.550 56.100 0.027 0.000 0.963 388 R CB -0.755 29.565 30.300 0.033 0.000 0.858 388 R HN 0.566 nan 8.270 nan 0.000 0.435 389 G N -0.117 108.701 108.800 0.031 0.000 2.564 389 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 389 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 389 G C 1.018 175.961 174.900 0.071 0.000 1.120 389 G CA 0.901 46.028 45.100 0.045 0.000 0.752 389 G HN 0.370 nan 8.290 nan 0.000 0.558 390 N N -0.743 118.018 118.700 0.102 0.000 2.184 390 N HA 0.223 4.963 4.740 0.000 0.000 0.206 390 N C 1.775 177.330 175.510 0.076 0.000 1.151 390 N CA -0.297 52.822 53.050 0.115 0.000 0.878 390 N CB -0.023 38.611 38.487 0.245 0.000 1.014 390 N HN 0.182 nan 8.380 nan 0.000 0.512 391 L N -0.102 121.157 121.223 0.060 0.000 2.046 391 L HA -0.106 4.234 4.340 0.000 0.000 0.208 391 L C 2.001 178.891 176.870 0.033 0.000 1.077 391 L CA 1.458 56.326 54.840 0.046 0.000 0.747 391 L CB -0.466 41.615 42.059 0.037 0.000 0.896 391 L HN 0.264 nan 8.230 nan 0.000 0.432 392 A N -0.013 122.823 122.820 0.027 0.000 1.851 392 A HA -0.272 4.048 4.320 0.000 0.000 0.216 392 A C 2.475 180.067 177.584 0.013 0.000 1.195 392 A CA 2.130 54.177 52.037 0.017 0.000 0.622 392 A CB -1.031 17.977 19.000 0.014 0.000 0.831 392 A HN 0.527 nan 8.150 nan 0.000 0.444 393 A N -0.252 122.574 122.820 0.011 0.000 1.873 393 A HA 0.039 4.359 4.320 0.000 0.000 0.218 393 A C 2.572 180.158 177.584 0.003 0.000 1.193 393 A CA 2.815 54.852 52.037 -0.001 0.000 0.629 393 A CB -1.300 17.691 19.000 -0.014 0.000 0.826 393 A HN 1.315 nan 8.150 nan 0.000 0.447 394 A N -1.126 121.705 122.820 0.019 0.000 1.917 394 A HA -0.220 4.100 4.320 0.000 0.000 0.219 394 A C 2.154 179.749 177.584 0.018 0.000 1.182 394 A CA 2.265 54.317 52.037 0.025 0.000 0.633 394 A CB -0.544 18.484 19.000 0.046 0.000 0.819 394 A HN 0.449 nan 8.150 nan 0.000 0.448 395 M N -0.991 118.620 119.600 0.017 0.000 2.149 395 M HA -0.195 4.285 4.480 0.000 0.000 0.261 395 M C 2.168 178.473 176.300 0.008 0.000 1.064 395 M CA 1.735 57.043 55.300 0.013 0.000 1.102 395 M CB -1.322 31.285 32.600 0.012 0.000 1.369 395 M HN 0.566 nan 8.290 nan 0.000 0.408 396 Q N -1.689 118.114 119.800 0.004 0.000 2.212 396 Q HA 0.068 4.408 4.340 0.000 0.000 0.199 396 Q C 1.548 177.547 176.000 -0.001 0.000 0.950 396 Q CA 1.242 57.045 55.803 0.001 0.000 0.863 396 Q CB 0.383 29.119 28.738 -0.003 0.000 0.944 396 Q HN 0.701 nan 8.270 nan 0.000 0.465 397 G N -1.331 107.468 108.800 -0.002 0.000 3.758 397 G HA2 -0.126 3.834 3.960 0.000 0.000 0.206 397 G HA3 -0.126 3.834 3.960 0.000 0.000 0.206 397 G C -0.266 174.629 174.900 -0.008 0.000 0.946 397 G CA -0.583 44.515 45.100 -0.003 0.000 0.885 397 G HN 0.062 nan 8.290 nan 0.000 0.392 398 L N 2.616 123.828 121.223 -0.017 0.000 3.053 398 L HA 0.419 4.759 4.340 0.000 0.000 0.244 398 L C 0.597 177.450 176.870 -0.028 0.000 1.430 398 L CA 0.116 54.935 54.840 -0.036 0.000 1.143 398 L CB -0.680 41.347 42.059 -0.053 0.000 1.539 398 L HN 0.400 nan 8.230 nan 0.000 0.442 399 L N 1.104 122.326 121.223 -0.003 0.000 2.349 399 L HA 0.701 5.041 4.340 0.000 0.000 0.275 399 L C 0.108 177.001 176.870 0.039 0.000 1.115 399 L CA 0.029 54.886 54.840 0.029 0.000 0.820 399 L CB 1.036 43.117 42.059 0.035 0.000 1.135 399 L HN 0.283 nan 8.230 nan 0.000 0.445 400 A N 5.493 128.377 122.820 0.107 0.000 2.485 400 A HA 0.609 4.929 4.320 0.000 0.000 0.285 400 A C -1.929 175.813 177.584 0.263 0.000 1.045 400 A CA -0.465 51.672 52.037 0.168 0.000 0.792 400 A CB 0.678 19.736 19.000 0.096 0.000 1.307 400 A HN 0.481 nan 8.150 nan 0.000 0.406 401 L N 4.616 125.934 121.223 0.159 0.000 2.280 401 L HA 0.603 4.943 4.340 0.000 0.000 0.287 401 L C -2.133 174.783 176.870 0.077 0.000 1.023 401 L CA -1.890 53.014 54.840 0.107 0.000 0.819 401 L CB 1.164 43.283 42.059 0.100 0.000 1.212 401 L HN 0.483 nan 8.230 nan 0.000 0.420 402 P HA 0.334 nan 4.420 nan 0.000 0.282 402 P C -1.073 176.267 177.300 0.066 0.000 1.259 402 P CA -0.642 62.412 63.100 -0.077 0.000 0.826 402 P CB 1.893 33.346 31.700 -0.412 0.000 1.064 403 L N 2.285 123.574 121.223 0.111 0.000 2.356 403 L HA 0.441 4.781 4.340 0.000 0.000 0.277 403 L C -0.956 176.034 176.870 0.200 0.000 0.996 403 L CA -1.237 53.726 54.840 0.206 0.000 0.822 403 L CB 1.792 43.952 42.059 0.168 0.000 1.256 403 L HN 0.230 nan 8.230 nan 0.000 0.413 404 L N 4.745 126.146 121.223 0.297 0.000 2.295 404 L HA 0.797 5.137 4.340 0.000 0.000 0.285 404 L C -0.482 176.556 176.870 0.279 0.000 1.035 404 L CA -0.035 54.974 54.840 0.281 0.000 0.806 404 L CB 1.540 43.816 42.059 0.361 0.000 1.214 404 L HN 0.639 nan 8.230 nan 0.000 0.426 405 A N 3.247 126.229 122.820 0.270 0.000 2.374 405 A HA 0.925 5.245 4.320 0.000 0.000 0.305 405 A C -0.432 177.328 177.584 0.293 0.000 1.053 405 A CA 0.149 52.338 52.037 0.254 0.000 0.726 405 A CB 1.342 20.462 19.000 0.200 0.000 1.229 405 A HN 0.967 nan 8.150 nan 0.000 0.431 406 G N -0.325 108.640 108.800 0.275 0.000 2.684 406 G HA2 0.527 4.487 3.960 0.000 0.000 0.290 406 G HA3 0.527 4.487 3.960 0.000 0.000 0.290 406 G C -2.090 172.862 174.900 0.087 0.000 1.425 406 G CA -0.461 44.810 45.100 0.285 0.000 0.822 406 G HN 0.899 nan 8.290 nan 0.000 0.482 407 Y N 1.126 121.444 120.300 0.031 0.000 2.328 407 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 407 Y C -0.621 175.176 175.900 -0.173 0.000 0.958 407 Y CA -0.898 57.169 58.100 -0.055 0.000 1.167 407 Y CB 1.854 40.391 38.460 0.128 0.000 1.151 407 Y HN 0.431 nan 8.280 nan 0.000 0.470 408 D N 6.666 126.691 120.400 -0.626 0.000 2.374 408 D HA 0.053 4.693 4.640 0.000 0.000 0.240 408 D C 1.147 177.146 176.300 -0.502 0.000 1.229 408 D CA -0.125 53.563 54.000 -0.520 0.000 0.895 408 D CB 0.269 40.748 40.800 -0.536 0.000 1.046 408 D HN 0.727 nan 8.370 nan 0.000 0.498 409 I N 0.418 120.764 120.570 -0.373 0.000 3.164 409 I HA -0.054 4.116 4.170 0.000 0.000 0.278 409 I C 0.575 176.728 176.117 0.060 0.000 1.320 409 I CA 0.940 62.128 61.300 -0.187 0.000 1.422 409 I CB -0.331 37.481 38.000 -0.314 0.000 1.066 409 I HN 0.365 nan 8.210 nan 0.000 0.503 410 H N 0.752 119.714 119.070 -0.180 0.000 2.893 410 H HA 0.510 5.066 4.556 0.000 0.000 0.270 410 H C 1.136 176.386 175.328 -0.131 0.000 1.095 410 H CA -0.366 55.610 56.048 -0.120 0.000 1.186 410 H CB 0.609 30.323 29.762 -0.080 0.000 1.562 410 H HN 0.444 nan 8.280 nan 0.000 0.536 411 A N 0.889 123.657 122.820 -0.088 0.000 2.498 411 A HA 0.051 4.371 4.320 0.000 0.000 0.239 411 A C 1.330 178.862 177.584 -0.086 0.000 1.068 411 A CA 0.084 52.044 52.037 -0.128 0.000 0.766 411 A CB 0.426 19.280 19.000 -0.242 0.000 1.003 411 A HN 0.348 nan 8.150 nan 0.000 0.497 412 S N 0.761 116.421 115.700 -0.067 0.000 2.365 412 S HA -0.160 4.310 4.470 0.000 0.000 0.221 412 S C 0.847 175.418 174.600 -0.048 0.000 1.037 412 S CA 1.870 60.041 58.200 -0.049 0.000 1.060 412 S CB -0.335 62.842 63.200 -0.039 0.000 0.974 412 S HN 0.926 nan 8.310 nan 0.000 0.427 413 D N 1.893 122.260 120.400 -0.056 0.000 2.380 413 D HA 0.296 4.936 4.640 0.000 0.000 0.230 413 D C -2.249 174.011 176.300 -0.067 0.000 1.154 413 D CA -2.403 51.569 54.000 -0.046 0.000 0.859 413 D CB 1.249 42.027 40.800 -0.036 0.000 1.045 413 D HN -0.037 nan 8.370 nan 0.000 0.495 414 P HA -0.069 nan 4.420 nan 0.000 0.236 414 P C 0.546 177.867 177.300 0.035 0.000 1.172 414 P CA 0.630 63.723 63.100 -0.011 0.000 0.759 414 P CB 0.176 31.919 31.700 0.071 0.000 0.843 415 Q N -1.486 118.315 119.800 0.001 0.000 2.282 415 Q HA 0.190 4.530 4.340 0.000 0.000 0.206 415 Q C 0.638 176.618 176.000 -0.035 0.000 0.878 415 Q CA 0.300 56.110 55.803 0.012 0.000 0.944 415 Q CB 0.304 29.054 28.738 0.019 0.000 1.100 415 Q HN -0.002 nan 8.270 nan 0.000 0.509 416 S N -0.763 114.887 115.700 -0.084 0.000 2.855 416 S HA 0.296 4.766 4.470 0.000 0.000 0.249 416 S C 0.611 175.083 174.600 -0.213 0.000 1.033 416 S CA 0.026 58.158 58.200 -0.113 0.000 1.038 416 S CB 1.005 64.158 63.200 -0.079 0.000 0.960 416 S HN 0.360 nan 8.310 nan 0.000 0.548 417 A N 1.025 123.641 122.820 -0.340 0.000 2.235 417 A HA 0.417 4.737 4.320 0.000 0.000 0.208 417 A C 1.283 178.501 177.584 -0.611 0.000 1.172 417 A CA 0.301 51.952 52.037 -0.642 0.000 0.786 417 A CB -0.381 17.883 19.000 -1.226 0.000 0.804 417 A HN 0.470 nan 8.150 nan 0.000 0.479 418 G N -0.108 108.501 108.800 -0.319 0.000 2.378 418 G HA2 0.472 4.432 3.960 0.000 0.000 0.255 418 G HA3 0.472 4.432 3.960 0.000 0.000 0.255 418 G C -0.314 174.467 174.900 -0.198 0.000 1.270 418 G CA -0.309 44.685 45.100 -0.176 0.000 0.876 418 G HN 0.272 nan 8.290 nan 0.000 0.521 419 R N 0.780 121.166 120.500 -0.191 0.000 2.621 419 R HA 0.574 4.914 4.340 0.000 0.000 0.292 419 R C -0.547 175.774 176.300 0.036 0.000 0.969 419 R CA -0.631 55.367 56.100 -0.171 0.000 0.887 419 R CB 1.962 31.928 30.300 -0.556 0.000 1.180 419 R HN 0.466 nan 8.270 nan 0.000 0.450 420 I N 3.132 123.745 120.570 0.072 0.000 2.439 420 I HA 0.391 4.561 4.170 0.000 0.000 0.283 420 I C -0.847 175.343 176.117 0.122 0.000 1.023 420 I CA -1.016 60.355 61.300 0.118 0.000 1.100 420 I CB 1.944 39.987 38.000 0.073 0.000 1.238 420 I HN 0.159 nan 8.210 nan 0.000 0.445 421 V N 4.700 124.714 119.914 0.168 0.000 2.378 421 V HA 0.404 4.524 4.120 0.000 0.000 0.288 421 V C 0.294 176.396 176.094 0.012 0.000 1.016 421 V CA -0.600 61.734 62.300 0.056 0.000 0.840 421 V CB 1.537 33.362 31.823 0.004 0.000 0.994 421 V HN 0.837 nan 8.190 nan 0.000 0.431 422 S N 4.437 120.094 115.700 -0.070 0.000 2.616 422 S HA 0.840 5.310 4.470 0.000 0.000 0.277 422 S C -0.932 173.584 174.600 -0.141 0.000 1.234 422 S CA -0.416 57.792 58.200 0.014 0.000 1.028 422 S CB 1.225 64.435 63.200 0.016 0.000 0.988 422 S HN 0.338 nan 8.310 nan 0.000 0.522 423 F N 0.297 120.275 119.950 0.046 0.000 2.611 423 F HA 0.597 5.124 4.527 0.000 0.000 0.324 423 F C -0.040 175.774 175.800 0.023 0.000 1.061 423 F CA -0.875 57.149 58.000 0.041 0.000 0.954 423 F CB 1.908 40.895 39.000 -0.022 0.000 1.301 423 F HN 0.686 nan 8.300 nan 0.000 0.482 424 D N 0.026 120.570 120.400 0.240 0.000 2.498 424 D HA 0.538 5.178 4.640 0.000 0.000 0.247 424 D C 0.468 176.833 176.300 0.110 0.000 1.070 424 D CA -0.381 53.690 54.000 0.118 0.000 0.842 424 D CB 2.065 42.904 40.800 0.065 0.000 1.361 424 D HN 0.587 nan 8.370 nan 0.000 0.484 425 A N 3.111 125.978 122.820 0.077 0.000 2.093 425 A HA -0.035 4.285 4.320 0.000 0.000 0.222 425 A C 1.762 179.382 177.584 0.060 0.000 1.162 425 A CA 2.005 54.082 52.037 0.067 0.000 0.655 425 A CB -0.570 18.463 19.000 0.055 0.000 0.805 425 A HN 0.607 nan 8.150 nan 0.000 0.461 426 A N -2.486 120.367 122.820 0.055 0.000 2.308 426 A HA 0.460 4.780 4.320 0.000 0.000 0.217 426 A C 1.640 179.260 177.584 0.060 0.000 1.216 426 A CA 1.027 53.091 52.037 0.045 0.000 0.864 426 A CB -0.543 18.473 19.000 0.027 0.000 0.902 426 A HN 1.856 nan 8.150 nan 0.000 0.499 427 G N -1.575 107.281 108.800 0.093 0.000 2.159 427 G HA2 -0.019 3.941 3.960 0.000 0.000 0.227 427 G HA3 -0.019 3.941 3.960 0.000 0.000 0.227 427 G C 0.697 175.732 174.900 0.224 0.000 0.986 427 G CA 0.135 45.322 45.100 0.145 0.000 0.651 427 G HN 1.325 nan 8.290 nan 0.000 0.523 428 G N -0.139 108.741 108.800 0.133 0.000 2.606 428 G HA2 0.554 4.514 3.960 0.000 0.000 0.252 428 G HA3 0.554 4.514 3.960 0.000 0.000 0.252 428 G C 0.264 175.214 174.900 0.084 0.000 1.206 428 G CA 0.098 45.214 45.100 0.026 0.000 0.861 428 G HN 1.219 nan 8.290 nan 0.000 0.561 429 W N 0.173 121.353 121.300 -0.200 0.000 3.372 429 W HA 0.471 5.131 4.660 0.000 0.000 0.315 429 W C -1.446 174.886 176.519 -0.312 0.000 1.223 429 W CA -1.236 55.838 57.345 -0.453 0.000 1.202 429 W CB 0.779 29.774 29.460 -0.775 0.000 1.367 429 W HN 0.409 nan 8.180 nan 0.000 0.531 430 N N 3.399 122.039 118.700 -0.100 0.000 2.399 430 N HA 0.367 5.107 4.740 0.000 0.000 0.284 430 N C -0.706 174.824 175.510 0.034 0.000 1.025 430 N CA -0.678 52.323 53.050 -0.081 0.000 0.885 430 N CB 2.677 41.090 38.487 -0.124 0.000 1.339 430 N HN 0.385 nan 8.380 nan 0.000 0.487 431 I N 2.105 122.764 120.570 0.148 0.000 2.581 431 I HA -0.090 4.080 4.170 0.000 0.000 0.285 431 I C 1.786 177.920 176.117 0.028 0.000 1.129 431 I CA 0.124 61.498 61.300 0.124 0.000 1.397 431 I CB 0.651 38.759 38.000 0.180 0.000 1.399 431 I HN 0.400 nan 8.210 nan 0.000 0.537 432 E N 5.476 125.678 120.200 0.002 0.000 2.077 432 E HA -0.193 4.157 4.350 0.000 0.000 0.193 432 E C 0.687 177.241 176.600 -0.077 0.000 0.989 432 E CA 0.643 57.011 56.400 -0.053 0.000 0.800 432 E CB -0.115 29.544 29.700 -0.068 0.000 0.746 432 E HN 0.770 nan 8.360 nan 0.000 0.452 433 E N 0.677 120.844 120.200 -0.055 0.000 1.867 433 E HA -0.289 4.061 4.350 0.000 0.000 0.164 433 E C 0.155 176.699 176.600 -0.093 0.000 1.355 433 E CA 0.961 57.327 56.400 -0.057 0.000 0.575 433 E CB -1.184 28.495 29.700 -0.035 0.000 1.037 433 E HN 0.348 nan 8.360 nan 0.000 0.286 434 E N -0.307 119.799 120.200 -0.156 0.000 2.671 434 E HA 0.162 4.512 4.350 0.000 0.000 0.204 434 E C 1.129 177.509 176.600 -0.367 0.000 0.940 434 E CA 0.374 56.623 56.400 -0.253 0.000 1.328 434 E CB 0.332 29.802 29.700 -0.383 0.000 1.214 434 E HN 0.637 nan 8.360 nan 0.000 0.624 435 G N 0.780 109.448 108.800 -0.220 0.000 2.336 435 G HA2 -0.323 3.637 3.960 0.000 0.000 0.233 435 G HA3 -0.323 3.637 3.960 0.000 0.000 0.233 435 G C -0.176 174.615 174.900 -0.181 0.000 1.053 435 G CA 0.756 45.767 45.100 -0.147 0.000 0.625 435 G HN 0.327 nan 8.290 nan 0.000 0.511 436 Y N -0.861 119.242 120.300 -0.328 0.000 2.553 436 Y HA 0.904 5.454 4.550 0.000 0.000 0.347 436 Y C -0.492 175.349 175.900 -0.098 0.000 1.019 436 Y CA -1.330 56.649 58.100 -0.202 0.000 1.032 436 Y CB 1.628 39.921 38.460 -0.278 0.000 1.284 436 Y HN 0.374 nan 8.280 nan 0.000 0.466 437 Q N 1.606 121.487 119.800 0.135 0.000 2.522 437 Q HA 0.865 5.205 4.340 0.000 0.000 0.285 437 Q C -2.018 174.062 176.000 0.133 0.000 0.982 437 Q CA -0.345 55.515 55.803 0.095 0.000 0.805 437 Q CB 2.563 31.323 28.738 0.037 0.000 1.457 437 Q HN 1.264 nan 8.270 nan 0.000 0.394 438 A N 0.739 123.627 122.820 0.113 0.000 2.587 438 A HA 0.894 5.214 4.320 0.000 0.000 0.293 438 A C -1.422 176.219 177.584 0.094 0.000 1.087 438 A CA -0.055 52.048 52.037 0.109 0.000 0.692 438 A CB 1.502 20.568 19.000 0.111 0.000 1.291 438 A HN 1.286 nan 8.150 nan 0.000 0.407 439 V N -1.646 118.326 119.914 0.096 0.000 2.808 439 V HA 1.010 5.130 4.120 0.000 0.000 0.308 439 V C -0.026 176.120 176.094 0.088 0.000 1.099 439 V CA 0.196 62.550 62.300 0.090 0.000 0.920 439 V CB 0.890 32.775 31.823 0.103 0.000 1.014 439 V HN 2.813 nan 8.190 nan 0.000 0.425 440 G N 2.748 111.595 108.800 0.079 0.000 2.347 440 G HA2 0.239 4.199 3.960 0.000 0.000 0.477 440 G HA3 0.239 4.199 3.960 0.000 0.000 0.477 440 G C 0.263 175.211 174.900 0.079 0.000 1.349 440 G CA 0.001 45.148 45.100 0.078 0.000 1.000 440 G HN 1.699 nan 8.290 nan 0.000 0.605 441 S N -0.773 114.975 115.700 0.080 0.000 2.419 441 S HA 0.045 4.515 4.470 0.000 0.000 0.235 441 S C 2.054 176.743 174.600 0.149 0.000 1.019 441 S CA 2.070 60.326 58.200 0.093 0.000 0.982 441 S CB -0.009 63.239 63.200 0.080 0.000 0.789 441 S HN 1.867 nan 8.310 nan 0.000 0.490 442 G N 1.048 109.946 108.800 0.163 0.000 3.159 442 G HA2 0.188 4.148 3.960 0.000 0.000 0.232 442 G HA3 0.188 4.148 3.960 0.000 0.000 0.232 442 G C 1.241 176.281 174.900 0.232 0.000 1.116 442 G CA 0.364 45.635 45.100 0.285 0.000 0.767 442 G HN 0.579 nan 8.290 nan 0.000 0.547 443 S N 0.500 116.275 115.700 0.124 0.000 2.419 443 S HA -0.082 4.388 4.470 0.000 0.000 0.235 443 S C 2.178 176.802 174.600 0.040 0.000 1.019 443 S CA 0.500 58.754 58.200 0.089 0.000 0.982 443 S CB -0.254 62.989 63.200 0.072 0.000 0.789 443 S HN 0.129 nan 8.310 nan 0.000 0.490 444 L N 0.367 121.557 121.223 -0.055 0.000 2.012 444 L HA -0.017 4.324 4.340 0.000 0.000 0.210 444 L C 2.265 178.990 176.870 -0.242 0.000 1.073 444 L CA 1.950 56.657 54.840 -0.221 0.000 0.748 444 L CB -1.291 40.498 42.059 -0.451 0.000 0.891 444 L HN 0.318 nan 8.230 nan 0.000 0.431 445 F N -0.204 119.763 119.950 0.028 0.000 2.163 445 F HA -0.073 4.454 4.527 0.000 0.000 0.297 445 F C 2.570 178.384 175.800 0.024 0.000 1.094 445 F CA 0.990 59.004 58.000 0.023 0.000 1.290 445 F CB -1.181 37.829 39.000 0.016 0.000 1.017 445 F HN 0.109 nan 8.300 nan 0.000 0.483 446 A N 0.631 123.578 122.820 0.211 0.000 1.842 446 A HA -0.246 4.074 4.320 0.000 0.000 0.217 446 A C 2.312 179.935 177.584 0.065 0.000 1.206 446 A CA 1.961 54.074 52.037 0.125 0.000 0.630 446 A CB -0.906 18.164 19.000 0.117 0.000 0.839 446 A HN 0.252 nan 8.150 nan 0.000 0.447 447 K N -0.690 119.755 120.400 0.074 0.000 2.077 447 K HA -0.215 4.105 4.320 0.000 0.000 0.213 447 K C 2.469 179.085 176.600 0.028 0.000 1.051 447 K CA 1.814 58.158 56.287 0.096 0.000 0.929 447 K CB -0.359 32.218 32.500 0.129 0.000 0.715 447 K HN 0.469 nan 8.250 nan 0.000 0.451 448 S N 0.107 115.825 115.700 0.030 0.000 2.387 448 S HA -0.111 4.360 4.470 0.000 0.000 0.226 448 S C 2.064 176.667 174.600 0.005 0.000 1.026 448 S CA 1.566 59.780 58.200 0.024 0.000 0.972 448 S CB -0.145 63.070 63.200 0.025 0.000 0.814 448 S HN 0.442 nan 8.310 nan 0.000 0.477 449 S N 1.062 116.774 115.700 0.019 0.000 2.345 449 S HA -0.058 4.413 4.470 0.000 0.000 0.220 449 S C 2.013 176.574 174.600 -0.064 0.000 1.031 449 S CA 1.408 59.616 58.200 0.012 0.000 0.996 449 S CB -0.561 62.675 63.200 0.058 0.000 0.882 449 S HN 0.598 nan 8.310 nan 0.000 0.445 450 M N 0.937 120.453 119.600 -0.141 0.000 2.435 450 M HA -0.065 4.415 4.480 0.000 0.000 0.262 450 M C 2.099 178.027 176.300 -0.620 0.000 1.065 450 M CA 1.265 56.373 55.300 -0.321 0.000 1.076 450 M CB -0.153 32.217 32.600 -0.384 0.000 1.403 450 M HN 0.405 nan 8.290 nan 0.000 0.454 451 K N 0.142 120.269 120.400 -0.455 0.000 2.001 451 K HA -0.171 4.149 4.320 0.000 0.000 0.208 451 K C 1.787 178.352 176.600 -0.058 0.000 1.048 451 K CA 1.158 57.292 56.287 -0.255 0.000 0.932 451 K CB 0.136 32.640 32.500 0.006 0.000 0.715 451 K HN 0.175 nan 8.250 nan 0.000 0.437 452 K N 0.877 121.259 120.400 -0.030 0.000 2.025 452 K HA -0.085 4.236 4.320 0.000 0.000 0.207 452 K C 1.992 178.607 176.600 0.025 0.000 1.049 452 K CA 1.110 57.407 56.287 0.016 0.000 0.933 452 K CB -0.370 32.140 32.500 0.017 0.000 0.714 452 K HN 0.221 nan 8.250 nan 0.000 0.438 453 L N 0.486 121.712 121.223 0.005 0.000 2.675 453 L HA -0.028 4.312 4.340 0.000 0.000 0.239 453 L C 1.807 178.724 176.870 0.077 0.000 1.151 453 L CA 0.051 54.906 54.840 0.025 0.000 0.905 453 L CB -0.349 41.718 42.059 0.013 0.000 1.057 453 L HN 0.050 nan 8.230 nan 0.000 0.435 454 Y N 0.573 120.835 120.300 -0.063 0.000 2.337 454 Y HA -0.189 4.361 4.550 0.000 0.000 0.293 454 Y C 2.731 178.653 175.900 0.037 0.000 1.123 454 Y CA 0.804 58.896 58.100 -0.013 0.000 1.201 454 Y CB -0.143 38.331 38.460 0.023 0.000 1.011 454 Y HN 0.301 nan 8.280 nan 0.000 0.545 455 S N -0.206 115.478 115.700 -0.025 0.000 2.387 455 S HA -0.316 4.154 4.470 0.000 0.000 0.230 455 S C 1.749 176.275 174.600 -0.124 0.000 1.035 455 S CA 1.574 59.715 58.200 -0.097 0.000 1.014 455 S CB -0.787 62.402 63.200 -0.018 0.000 0.836 455 S HN 0.630 nan 8.310 nan 0.000 0.466 456 Q N 0.715 120.469 119.800 -0.076 0.000 2.449 456 Q HA 0.015 4.355 4.340 0.000 0.000 0.214 456 Q C -0.079 175.870 176.000 -0.085 0.000 0.986 456 Q CA 0.572 56.337 55.803 -0.062 0.000 0.893 456 Q CB -0.478 28.242 28.738 -0.029 0.000 0.940 456 Q HN 0.434 nan 8.270 nan 0.000 0.477 457 V N 1.139 120.957 119.914 -0.160 0.000 2.405 457 V HA -0.006 4.114 4.120 0.000 0.000 0.264 457 V C 0.803 176.837 176.094 -0.099 0.000 1.048 457 V CA 0.613 62.833 62.300 -0.133 0.000 0.966 457 V CB 1.227 32.931 31.823 -0.198 0.000 1.015 457 V HN 0.208 nan 8.190 nan 0.000 0.477 458 T N 2.603 117.130 114.554 -0.046 0.000 3.028 458 T HA 0.166 4.516 4.350 0.000 0.000 0.250 458 T C 0.231 174.945 174.700 0.023 0.000 0.979 458 T CA 0.279 62.367 62.100 -0.019 0.000 1.004 458 T CB 0.331 69.183 68.868 -0.028 0.000 1.120 458 T HN 0.882 nan 8.240 nan 0.000 0.482 459 D N -0.887 119.500 120.400 -0.023 0.000 2.692 459 D HA 0.302 4.942 4.640 0.000 0.000 0.303 459 D C 1.197 177.258 176.300 -0.398 0.000 1.278 459 D CA -0.190 53.775 54.000 -0.059 0.000 0.852 459 D CB 0.839 41.613 40.800 -0.044 0.000 1.375 459 D HN 0.071 nan 8.370 nan 0.000 0.453 460 G N 0.386 108.777 108.800 -0.682 0.000 2.721 460 G HA2 -0.390 3.570 3.960 0.000 0.000 0.218 460 G HA3 -0.390 3.570 3.960 0.000 0.000 0.218 460 G C 1.042 175.660 174.900 -0.471 0.000 1.265 460 G CA 2.011 46.529 45.100 -0.970 0.000 0.796 460 G HN 0.668 nan 8.290 nan 0.000 0.620 461 D N -0.333 119.914 120.400 -0.255 0.000 2.172 461 D HA -0.152 4.488 4.640 0.000 0.000 0.196 461 D C 2.650 178.871 176.300 -0.132 0.000 0.999 461 D CA 1.678 55.586 54.000 -0.153 0.000 0.856 461 D CB -0.399 40.340 40.800 -0.103 0.000 0.934 461 D HN 0.250 nan 8.370 nan 0.000 0.453 462 S N -1.271 114.345 115.700 -0.140 0.000 2.348 462 S HA -0.088 4.382 4.470 0.000 0.000 0.221 462 S C 2.165 176.718 174.600 -0.077 0.000 1.033 462 S CA 1.859 60.003 58.200 -0.094 0.000 1.010 462 S CB -0.846 62.307 63.200 -0.079 0.000 0.891 462 S HN 0.408 nan 8.310 nan 0.000 0.442 463 G N 1.659 110.392 108.800 -0.111 0.000 2.446 463 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 463 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 463 G C 1.460 176.359 174.900 -0.001 0.000 1.168 463 G CA 1.001 46.092 45.100 -0.016 0.000 0.771 463 G HN 0.522 nan 8.290 nan 0.000 0.551 464 L N 1.092 122.278 121.223 -0.062 0.000 2.089 464 L HA -0.203 4.137 4.340 0.000 0.000 0.213 464 L C 3.087 179.956 176.870 -0.003 0.000 1.079 464 L CA 2.491 57.317 54.840 -0.024 0.000 0.758 464 L CB -0.221 41.804 42.059 -0.056 0.000 0.891 464 L HN 0.454 nan 8.230 nan 0.000 0.433 465 R N -1.275 119.215 120.500 -0.017 0.000 2.075 465 R HA -0.105 4.235 4.340 0.000 0.000 0.232 465 R C 1.858 178.166 176.300 0.014 0.000 1.126 465 R CA 1.774 57.868 56.100 -0.009 0.000 0.963 465 R CB -0.938 29.347 30.300 -0.026 0.000 0.858 465 R HN 0.265 nan 8.270 nan 0.000 0.435 466 V N 1.962 121.892 119.914 0.027 0.000 2.295 466 V HA -0.215 3.905 4.120 0.000 0.000 0.246 466 V C 2.817 178.948 176.094 0.062 0.000 1.049 466 V CA 1.859 64.188 62.300 0.047 0.000 1.024 466 V CB -0.990 30.881 31.823 0.079 0.000 0.648 466 V HN 0.584 nan 8.190 nan 0.000 0.447 467 A N 0.369 123.234 122.820 0.076 0.000 1.852 467 A HA -0.247 4.073 4.320 0.000 0.000 0.217 467 A C 2.390 180.025 177.584 0.084 0.000 1.215 467 A CA 2.699 54.787 52.037 0.086 0.000 0.641 467 A CB -1.147 17.908 19.000 0.091 0.000 0.838 467 A HN 0.323 nan 8.150 nan 0.000 0.450 468 V N 0.121 120.081 119.914 0.076 0.000 2.453 468 V HA -0.298 3.822 4.120 0.000 0.000 0.252 468 V C 2.516 178.684 176.094 0.123 0.000 1.068 468 V CA 2.503 64.860 62.300 0.095 0.000 1.070 468 V CB -0.799 31.068 31.823 0.073 0.000 0.664 468 V HN 0.761 nan 8.190 nan 0.000 0.461 469 E N -0.222 120.032 120.200 0.090 0.000 2.112 469 E HA -0.132 4.218 4.350 0.000 0.000 0.190 469 E C 2.286 178.973 176.600 0.145 0.000 0.979 469 E CA 0.993 57.453 56.400 0.100 0.000 0.814 469 E CB -0.152 29.568 29.700 0.034 0.000 0.762 469 E HN 0.582 nan 8.360 nan 0.000 0.460 470 A N 1.223 124.106 122.820 0.105 0.000 1.877 470 A HA -0.159 4.161 4.320 0.000 0.000 0.216 470 A C 2.178 179.834 177.584 0.120 0.000 1.186 470 A CA 1.041 53.139 52.037 0.100 0.000 0.620 470 A CB -0.762 18.276 19.000 0.064 0.000 0.822 470 A HN 0.291 nan 8.150 nan 0.000 0.443 471 L N -2.078 119.215 121.223 0.118 0.000 2.081 471 L HA -0.262 4.078 4.340 0.000 0.000 0.212 471 L C 2.594 179.522 176.870 0.097 0.000 1.080 471 L CA 2.072 56.974 54.840 0.103 0.000 0.754 471 L CB -0.647 41.475 42.059 0.104 0.000 0.893 471 L HN 0.630 nan 8.230 nan 0.000 0.433 472 Y N 0.805 121.126 120.300 0.034 0.000 2.145 472 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 472 Y C 2.433 178.336 175.900 0.005 0.000 1.145 472 Y CA 1.798 59.911 58.100 0.021 0.000 1.148 472 Y CB -0.086 38.389 38.460 0.026 0.000 0.981 472 Y HN 0.198 nan 8.280 nan 0.000 0.507 473 D N -0.043 120.474 120.400 0.195 0.000 2.178 473 D HA -0.163 4.477 4.640 0.000 0.000 0.201 473 D C 2.180 178.476 176.300 -0.006 0.000 0.980 473 D CA 1.179 55.243 54.000 0.107 0.000 0.842 473 D CB -0.257 40.628 40.800 0.142 0.000 0.948 473 D HN 0.514 nan 8.370 nan 0.000 0.472 474 A N 1.367 124.199 122.820 0.021 0.000 1.845 474 A HA -0.070 4.250 4.320 0.000 0.000 0.215 474 A C 2.345 179.850 177.584 -0.133 0.000 1.195 474 A CA 2.178 54.225 52.037 0.017 0.000 0.616 474 A CB -0.811 18.235 19.000 0.076 0.000 0.832 474 A HN 0.225 nan 8.150 nan 0.000 0.443 475 A N -0.717 122.010 122.820 -0.155 0.000 2.125 475 A HA -0.166 4.155 4.320 0.000 0.000 0.219 475 A C 1.655 179.070 177.584 -0.281 0.000 1.156 475 A CA 1.987 53.898 52.037 -0.210 0.000 0.671 475 A CB -0.700 18.160 19.000 -0.233 0.000 0.794 475 A HN 0.566 nan 8.150 nan 0.000 0.459 476 D N -1.138 119.069 120.400 -0.321 0.000 2.312 476 D HA -0.046 4.594 4.640 0.000 0.000 0.211 476 D C 1.146 177.261 176.300 -0.308 0.000 0.964 476 D CA 1.149 54.971 54.000 -0.296 0.000 0.877 476 D CB 0.185 40.853 40.800 -0.220 0.000 0.924 476 D HN 0.448 nan 8.370 nan 0.000 0.515 477 D N -1.127 118.998 120.400 -0.458 0.000 2.434 477 D HA -0.018 4.622 4.640 0.000 0.000 0.288 477 D C -0.256 175.683 176.300 -0.602 0.000 1.083 477 D CA 0.073 53.647 54.000 -0.711 0.000 0.903 477 D CB 0.404 40.259 40.800 -1.574 0.000 1.476 477 D HN 0.075 nan 8.370 nan 0.000 0.502 478 D N 0.979 121.110 120.400 -0.449 0.000 2.428 478 D HA 0.045 4.686 4.640 0.000 0.000 0.221 478 D C 1.315 177.551 176.300 -0.106 0.000 1.123 478 D CA -0.155 53.752 54.000 -0.154 0.000 0.869 478 D CB 1.099 41.916 40.800 0.029 0.000 1.032 478 D HN -0.147 nan 8.370 nan 0.000 0.506 479 S N 2.700 118.350 115.700 -0.084 0.000 2.528 479 S HA -0.162 4.308 4.470 0.000 0.000 0.244 479 S C 1.532 176.106 174.600 -0.042 0.000 0.982 479 S CA 0.780 58.940 58.200 -0.067 0.000 0.953 479 S CB -0.154 63.016 63.200 -0.050 0.000 0.754 479 S HN 0.444 nan 8.310 nan 0.000 0.529 480 A N -0.218 122.589 122.820 -0.022 0.000 2.348 480 A HA 0.390 4.710 4.320 0.000 0.000 0.224 480 A C 1.913 179.494 177.584 -0.005 0.000 1.227 480 A CA 0.461 52.494 52.037 -0.006 0.000 0.885 480 A CB -0.314 18.695 19.000 0.015 0.000 0.933 480 A HN 0.500 nan 8.150 nan 0.000 0.506 481 T N -0.508 114.035 114.554 -0.020 0.000 3.004 481 T HA 0.399 4.749 4.350 0.000 0.000 0.243 481 T C 0.994 175.672 174.700 -0.037 0.000 1.020 481 T CA 1.163 63.254 62.100 -0.016 0.000 1.145 481 T CB -0.122 68.742 68.868 -0.006 0.000 0.876 481 T HN 1.476 nan 8.240 nan 0.000 0.449 482 G N 1.180 109.938 108.800 -0.070 0.000 3.429 482 G HA2 0.156 4.116 3.960 0.000 0.000 0.605 482 G HA3 0.156 4.116 3.960 0.000 0.000 0.605 482 G C 0.165 175.010 174.900 -0.092 0.000 0.973 482 G CA -0.421 44.631 45.100 -0.081 0.000 0.774 482 G HN 0.630 nan 8.290 nan 0.000 0.422 483 G N 2.432 111.151 108.800 -0.136 0.000 2.494 483 G HA2 0.794 4.754 3.960 0.000 0.000 0.270 483 G HA3 0.794 4.754 3.960 0.000 0.000 0.270 483 G C -2.048 172.794 174.900 -0.097 0.000 1.423 483 G CA -0.661 44.354 45.100 -0.142 0.000 1.055 483 G HN 0.687 nan 8.290 nan 0.000 0.536 484 P HA 0.220 nan 4.420 nan 0.000 0.281 484 P C -1.099 176.036 177.300 -0.275 0.000 1.252 484 P CA -0.278 62.719 63.100 -0.171 0.000 0.778 484 P CB 1.185 32.912 31.700 0.045 0.000 0.895 485 D N 2.948 123.087 120.400 -0.436 0.000 2.456 485 D HA 0.128 4.768 4.640 0.000 0.000 0.219 485 D C 0.973 177.048 176.300 -0.375 0.000 1.126 485 D CA -0.123 53.689 54.000 -0.312 0.000 0.890 485 D CB 0.351 41.015 40.800 -0.228 0.000 1.025 485 D HN 0.190 nan 8.370 nan 0.000 0.511 486 L N 2.808 123.909 121.223 -0.204 0.000 2.044 486 L HA -0.108 4.232 4.340 0.000 0.000 0.205 486 L C 2.437 179.279 176.870 -0.046 0.000 1.075 486 L CA 0.439 55.231 54.840 -0.081 0.000 0.747 486 L CB -0.364 41.714 42.059 0.030 0.000 0.903 486 L HN 0.277 nan 8.230 nan 0.000 0.435 487 V N -0.069 119.816 119.914 -0.047 0.000 2.439 487 V HA -0.327 3.793 4.120 0.000 0.000 0.253 487 V C 2.448 178.522 176.094 -0.034 0.000 1.074 487 V CA 1.999 64.281 62.300 -0.030 0.000 1.076 487 V CB -0.687 31.117 31.823 -0.032 0.000 0.664 487 V HN 0.438 nan 8.190 nan 0.000 0.461 488 R N -1.232 119.228 120.500 -0.067 0.000 2.419 488 R HA 0.297 4.637 4.340 0.000 0.000 0.235 488 R C 1.319 177.587 176.300 -0.053 0.000 0.899 488 R CA 0.651 56.717 56.100 -0.057 0.000 1.048 488 R CB 0.932 31.191 30.300 -0.070 0.000 1.182 488 R HN 0.537 nan 8.270 nan 0.000 0.544 489 G N 2.106 110.850 108.800 -0.094 0.000 2.298 489 G HA2 -0.195 3.765 3.960 0.000 0.000 0.287 489 G HA3 -0.195 3.765 3.960 0.000 0.000 0.287 489 G C -0.244 174.621 174.900 -0.058 0.000 1.075 489 G CA 0.089 45.188 45.100 -0.002 0.000 0.960 489 G HN 0.153 nan 8.290 nan 0.000 0.502 490 I N -0.410 119.936 120.570 -0.374 0.000 2.433 490 I HA 0.708 4.879 4.170 0.000 0.000 0.292 490 I C -0.104 175.679 176.117 -0.558 0.000 1.001 490 I CA -0.984 60.163 61.300 -0.256 0.000 1.119 490 I CB 1.255 39.162 38.000 -0.155 0.000 1.289 490 I HN 0.010 nan 8.210 nan 0.000 0.438 491 F N 4.857 124.811 119.950 0.008 0.000 2.588 491 F HA 0.532 5.059 4.527 0.000 0.000 0.314 491 F C -2.189 173.618 175.800 0.011 0.000 1.069 491 F CA -2.286 55.723 58.000 0.015 0.000 0.931 491 F CB 1.480 40.490 39.000 0.016 0.000 1.260 491 F HN 0.217 nan 8.300 nan 0.000 0.465 492 P HA 0.014 nan 4.420 nan 0.000 0.264 492 P C -0.197 177.165 177.300 0.104 0.000 1.179 492 P CA 0.105 63.276 63.100 0.119 0.000 0.763 492 P CB 0.291 32.065 31.700 0.124 0.000 0.806 493 T N 0.094 114.683 114.554 0.058 0.000 2.902 493 T HA 0.751 5.101 4.350 0.000 0.000 0.280 493 T C -0.346 174.375 174.700 0.034 0.000 0.992 493 T CA -0.583 61.537 62.100 0.035 0.000 1.015 493 T CB 1.165 70.030 68.868 -0.005 0.000 1.044 493 T HN 0.462 nan 8.240 nan 0.000 0.520 494 A N 0.819 123.655 122.820 0.026 0.000 2.606 494 A HA 0.742 5.062 4.320 0.000 0.000 0.293 494 A C -1.245 176.358 177.584 0.033 0.000 1.082 494 A CA -0.805 51.255 52.037 0.037 0.000 0.685 494 A CB 1.763 20.788 19.000 0.041 0.000 1.284 494 A HN 0.981 nan 8.150 nan 0.000 0.408 495 V N 1.332 121.278 119.914 0.054 0.000 2.841 495 V HA 0.557 4.677 4.120 0.000 0.000 0.310 495 V C -0.774 175.371 176.094 0.085 0.000 1.090 495 V CA -0.276 62.059 62.300 0.058 0.000 0.930 495 V CB 1.865 33.729 31.823 0.067 0.000 1.014 495 V HN 0.767 nan 8.190 nan 0.000 0.425 496 I N 4.755 125.371 120.570 0.077 0.000 2.509 496 I HA 0.576 4.746 4.170 0.000 0.000 0.293 496 I C -1.027 175.152 176.117 0.103 0.000 1.020 496 I CA -0.587 60.786 61.300 0.122 0.000 1.088 496 I CB 2.096 40.157 38.000 0.102 0.000 1.267 496 I HN 0.446 nan 8.210 nan 0.000 0.430 497 I N 5.005 125.662 120.570 0.146 0.000 2.466 497 I HA 0.428 4.598 4.170 0.000 0.000 0.289 497 I C -1.290 174.843 176.117 0.028 0.000 1.026 497 I CA -0.572 60.776 61.300 0.080 0.000 1.078 497 I CB 1.812 39.899 38.000 0.144 0.000 1.249 497 I HN 0.525 nan 8.210 nan 0.000 0.429 498 D N 4.353 124.650 120.400 -0.172 0.000 2.781 498 D HA 0.470 5.110 4.640 0.000 0.000 0.295 498 D C 0.784 176.514 176.300 -0.951 0.000 1.143 498 D CA -0.618 53.089 54.000 -0.489 0.000 1.076 498 D CB 0.901 41.611 40.800 -0.150 0.000 1.444 498 D HN 0.384 nan 8.370 nan 0.000 0.567 499 A N -0.489 121.734 122.820 -0.996 0.000 2.084 499 A HA -0.184 4.136 4.320 0.000 0.000 0.221 499 A C 1.300 178.835 177.584 -0.081 0.000 1.161 499 A CA 1.866 53.563 52.037 -0.567 0.000 0.653 499 A CB -0.802 18.120 19.000 -0.130 0.000 0.802 499 A HN 0.513 nan 8.150 nan 0.000 0.457 500 D N -1.372 118.962 120.400 -0.110 0.000 2.289 500 D HA 0.341 4.981 4.640 0.000 0.000 0.207 500 D C 1.196 177.426 176.300 -0.116 0.000 0.966 500 D CA 1.457 55.430 54.000 -0.044 0.000 0.868 500 D CB 0.324 41.091 40.800 -0.054 0.000 0.943 500 D HN 0.613 nan 8.370 nan 0.000 0.514 501 G N -0.469 108.186 108.800 -0.242 0.000 2.325 501 G HA2 0.358 4.318 3.960 0.000 0.000 0.285 501 G HA3 0.358 4.318 3.960 0.000 0.000 0.285 501 G C -1.549 173.160 174.900 -0.319 0.000 1.303 501 G CA -0.307 44.455 45.100 -0.562 0.000 0.970 501 G HN 0.294 nan 8.290 nan 0.000 0.490 502 A N -0.968 121.681 122.820 -0.284 0.000 2.304 502 A HA 0.879 5.199 4.320 0.000 0.000 0.323 502 A C -0.417 177.122 177.584 -0.076 0.000 1.195 502 A CA -0.471 51.498 52.037 -0.113 0.000 0.826 502 A CB 1.734 20.697 19.000 -0.061 0.000 1.184 502 A HN 1.804 nan 8.150 nan 0.000 0.496 503 V N 2.309 122.204 119.914 -0.033 0.000 2.841 503 V HA 0.260 4.380 4.120 0.000 0.000 0.310 503 V C -0.858 175.234 176.094 -0.004 0.000 1.090 503 V CA -0.963 61.323 62.300 -0.024 0.000 0.930 503 V CB 2.252 34.058 31.823 -0.028 0.000 1.014 503 V HN 0.946 nan 8.190 nan 0.000 0.425 504 D N 2.575 122.971 120.400 -0.006 0.000 2.401 504 D HA 0.140 4.780 4.640 0.000 0.000 0.254 504 D C -0.090 176.207 176.300 -0.005 0.000 1.192 504 D CA 0.211 54.210 54.000 -0.003 0.000 0.885 504 D CB 1.790 42.586 40.800 -0.007 0.000 1.147 504 D HN 0.230 nan 8.370 nan 0.000 0.478 505 V N 5.702 125.615 119.914 -0.001 0.000 2.479 505 V HA 0.061 4.181 4.120 0.000 0.000 0.281 505 V C -1.779 174.306 176.094 -0.015 0.000 1.031 505 V CA -1.144 61.151 62.300 -0.009 0.000 1.038 505 V CB 0.430 32.251 31.823 -0.004 0.000 0.981 505 V HN 0.386 nan 8.190 nan 0.000 0.478 506 P HA 0.129 nan 4.420 nan 0.000 0.271 506 P C 0.790 178.064 177.300 -0.045 0.000 1.216 506 P CA -0.342 62.741 63.100 -0.029 0.000 0.776 506 P CB 0.513 32.193 31.700 -0.033 0.000 0.881 507 E N 0.440 120.616 120.200 -0.041 0.000 2.204 507 E HA -0.170 4.180 4.350 0.000 0.000 0.195 507 E C 1.237 177.735 176.600 -0.170 0.000 0.990 507 E CA 1.213 57.571 56.400 -0.070 0.000 0.821 507 E CB -0.703 28.992 29.700 -0.008 0.000 0.750 507 E HN 0.262 nan 8.360 nan 0.000 0.477 508 S N 1.484 117.106 115.700 -0.131 0.000 2.369 508 S HA -0.289 4.181 4.470 0.000 0.000 0.225 508 S C 1.989 176.488 174.600 -0.167 0.000 1.043 508 S CA 1.754 59.865 58.200 -0.149 0.000 1.074 508 S CB -0.414 62.732 63.200 -0.091 0.000 0.962 508 S HN 0.302 nan 8.310 nan 0.000 0.433 509 R N 0.717 121.145 120.500 -0.120 0.000 2.120 509 R HA 0.041 4.382 4.340 0.000 0.000 0.234 509 R C 2.124 178.350 176.300 -0.123 0.000 1.123 509 R CA 1.045 57.082 56.100 -0.105 0.000 0.975 509 R CB -0.313 29.943 30.300 -0.074 0.000 0.866 509 R HN 0.446 nan 8.270 nan 0.000 0.446 510 I N 0.016 120.501 120.570 -0.142 0.000 2.193 510 I HA -0.172 3.998 4.170 0.000 0.000 0.240 510 I C 2.508 178.460 176.117 -0.276 0.000 1.084 510 I CA 1.129 62.349 61.300 -0.134 0.000 1.365 510 I CB -0.442 37.520 38.000 -0.062 0.000 1.064 510 I HN 0.217 nan 8.210 nan 0.000 0.410 511 A N 0.360 122.816 122.820 -0.606 0.000 1.917 511 A HA -0.304 4.016 4.320 0.000 0.000 0.219 511 A C 2.305 179.593 177.584 -0.493 0.000 1.182 511 A CA 2.206 53.531 52.037 -1.187 0.000 0.633 511 A CB -0.774 17.407 19.000 -1.365 0.000 0.819 511 A HN 0.518 nan 8.150 nan 0.000 0.448 512 E N -0.399 119.620 120.200 -0.301 0.000 2.012 512 E HA -0.191 4.159 4.350 0.000 0.000 0.197 512 E C 2.008 178.543 176.600 -0.110 0.000 1.007 512 E CA 1.273 57.577 56.400 -0.160 0.000 0.816 512 E CB -0.277 29.347 29.700 -0.126 0.000 0.762 512 E HN 0.568 nan 8.360 nan 0.000 0.451 513 L N 0.477 121.640 121.223 -0.101 0.000 2.089 513 L HA -0.275 4.065 4.340 0.000 0.000 0.213 513 L C 2.548 179.394 176.870 -0.040 0.000 1.079 513 L CA 1.297 56.099 54.840 -0.064 0.000 0.758 513 L CB -0.374 41.654 42.059 -0.052 0.000 0.891 513 L HN 0.279 nan 8.230 nan 0.000 0.433 514 A N -0.119 122.692 122.820 -0.015 0.000 1.858 514 A HA -0.231 4.089 4.320 0.000 0.000 0.216 514 A C 2.314 179.920 177.584 0.038 0.000 1.190 514 A CA 1.670 53.753 52.037 0.076 0.000 0.617 514 A CB -0.515 18.645 19.000 0.268 0.000 0.827 514 A HN 0.357 nan 8.150 nan 0.000 0.443 515 R N -0.516 120.006 120.500 0.036 0.000 2.096 515 R HA -0.099 4.241 4.340 0.000 0.000 0.235 515 R C 2.463 178.747 176.300 -0.026 0.000 1.127 515 R CA 1.104 57.219 56.100 0.026 0.000 0.968 515 R CB -0.546 29.767 30.300 0.022 0.000 0.861 515 R HN 0.538 nan 8.270 nan 0.000 0.440 516 A N 1.933 124.726 122.820 -0.045 0.000 1.865 516 A HA -0.175 4.146 4.320 0.000 0.000 0.217 516 A C 2.139 179.667 177.584 -0.093 0.000 1.191 516 A CA 1.372 53.373 52.037 -0.060 0.000 0.623 516 A CB -0.449 18.517 19.000 -0.057 0.000 0.826 516 A HN 0.101 nan 8.150 nan 0.000 0.444 517 I N 0.013 120.502 120.570 -0.134 0.000 2.163 517 I HA -0.262 3.908 4.170 0.000 0.000 0.243 517 I C 2.467 178.395 176.117 -0.316 0.000 1.085 517 I CA 1.520 62.671 61.300 -0.248 0.000 1.347 517 I CB -1.405 36.375 38.000 -0.367 0.000 1.044 517 I HN 0.323 nan 8.210 nan 0.000 0.408 518 I N 0.894 121.311 120.570 -0.255 0.000 2.179 518 I HA -0.277 3.893 4.170 0.000 0.000 0.242 518 I C 2.569 178.634 176.117 -0.086 0.000 1.088 518 I CA 1.476 62.677 61.300 -0.165 0.000 1.357 518 I CB -0.451 37.543 38.000 -0.011 0.000 1.051 518 I HN 0.235 nan 8.210 nan 0.000 0.409 519 E N 0.744 120.908 120.200 -0.061 0.000 2.051 519 E HA -0.211 4.139 4.350 0.000 0.000 0.192 519 E C 2.339 178.912 176.600 -0.046 0.000 0.991 519 E CA 1.901 58.278 56.400 -0.038 0.000 0.799 519 E CB -0.143 29.540 29.700 -0.029 0.000 0.748 519 E HN 0.554 nan 8.360 nan 0.000 0.449 520 S N 0.822 116.483 115.700 -0.065 0.000 2.382 520 S HA -0.156 4.314 4.470 0.000 0.000 0.228 520 S C 1.966 176.533 174.600 -0.056 0.000 1.027 520 S CA 0.873 59.039 58.200 -0.058 0.000 0.991 520 S CB -0.201 62.960 63.200 -0.066 0.000 0.823 520 S HN 0.118 nan 8.310 nan 0.000 0.469 521 R N 0.917 121.367 120.500 -0.082 0.000 2.148 521 R HA 0.208 4.548 4.340 0.000 0.000 0.223 521 R C 1.553 177.842 176.300 -0.018 0.000 1.088 521 R CA 0.563 56.630 56.100 -0.055 0.000 0.985 521 R CB -0.256 29.991 30.300 -0.088 0.000 0.880 521 R HN 0.401 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.688 115.700 -0.021 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.200 58.200 0.000 0.000 1.107 522 S CB 0.000 63.201 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517