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_E 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 62.128 62.100 0.047 0.000 1.349 301 T CB 0.000 68.899 68.868 0.051 0.000 0.612 302 T N 3.140 117.732 114.554 0.063 0.000 3.237 302 T HA 0.525 4.875 4.350 0.000 0.000 0.319 302 T C -0.982 173.763 174.700 0.076 0.000 1.037 302 T CA -0.674 61.471 62.100 0.074 0.000 1.048 302 T CB 0.732 69.649 68.868 0.083 0.000 1.081 302 T HN 0.453 nan 8.240 nan 0.000 0.455 303 I N 2.905 123.523 120.570 0.080 0.000 2.562 303 I HA 0.768 4.938 4.170 0.000 0.000 0.301 303 I C -0.276 175.895 176.117 0.090 0.000 1.003 303 I CA -1.153 60.199 61.300 0.086 0.000 1.127 303 I CB 1.744 39.800 38.000 0.094 0.000 1.304 303 I HN 0.395 nan 8.210 nan 0.000 0.446 304 V N 4.117 124.091 119.914 0.099 0.000 2.888 304 V HA 0.879 4.999 4.120 0.000 0.000 0.309 304 V C -1.026 175.140 176.094 0.120 0.000 1.114 304 V CA -0.317 62.047 62.300 0.106 0.000 0.940 304 V CB 2.048 33.940 31.823 0.115 0.000 1.021 304 V HN 0.972 nan 8.190 nan 0.000 0.426 305 A N 6.325 129.221 122.820 0.126 0.000 2.365 305 A HA 0.951 5.271 4.320 0.000 0.000 0.318 305 A C -1.531 176.151 177.584 0.163 0.000 1.091 305 A CA -0.646 51.477 52.037 0.144 0.000 0.763 305 A CB 1.676 20.761 19.000 0.140 0.000 1.248 305 A HN 0.900 nan 8.150 nan 0.000 0.442 306 L N 1.100 122.438 121.223 0.193 0.000 2.381 306 L HA 0.551 4.892 4.340 0.000 0.000 0.268 306 L C -0.262 176.765 176.870 0.262 0.000 0.997 306 L CA -0.593 54.390 54.840 0.239 0.000 0.818 306 L CB 2.443 44.669 42.059 0.279 0.000 1.310 306 L HN 0.795 nan 8.230 nan 0.000 0.416 307 K N 2.794 123.357 120.400 0.272 0.000 2.307 307 K HA 0.470 4.791 4.320 0.000 0.000 0.263 307 K C -1.489 175.291 176.600 0.300 0.000 0.973 307 K CA -0.484 55.924 56.287 0.201 0.000 0.846 307 K CB 1.138 33.727 32.500 0.147 0.000 1.100 307 K HN 0.430 nan 8.250 nan 0.000 0.438 308 Y N 2.110 122.499 120.300 0.148 0.000 2.633 308 Y HA 0.544 5.094 4.550 0.000 0.000 0.339 308 Y C -2.046 173.899 175.900 0.074 0.000 1.045 308 Y CA -2.581 55.572 58.100 0.088 0.000 1.098 308 Y CB 0.509 39.006 38.460 0.062 0.000 1.296 308 Y HN 0.403 nan 8.280 nan 0.000 0.494 309 P HA -0.228 nan 4.420 nan 0.000 0.217 309 P C 1.521 178.821 177.300 0.001 0.000 1.162 309 P CA 2.955 66.102 63.100 0.079 0.000 0.901 309 P CB -0.446 31.337 31.700 0.139 0.000 0.793 310 G N -0.979 107.872 108.800 0.085 0.000 2.446 310 G HA2 0.099 4.059 3.960 0.000 0.000 0.217 310 G HA3 0.099 4.059 3.960 0.000 0.000 0.217 310 G C 0.982 175.794 174.900 -0.148 0.000 1.168 310 G CA 1.386 46.525 45.100 0.065 0.000 0.771 310 G HN 0.664 nan 8.290 nan 0.000 0.551 311 G N -1.638 106.653 108.800 -0.847 0.000 2.704 311 G HA2 0.489 4.449 3.960 0.000 0.000 0.118 311 G HA3 0.489 4.449 3.960 0.000 0.000 0.118 311 G C -1.305 173.201 174.900 -0.656 0.000 1.197 311 G CA 0.355 45.223 45.100 -0.387 0.000 1.152 311 G HN 1.035 nan 8.290 nan 0.000 0.571 312 V N -1.767 118.042 119.914 -0.175 0.000 2.914 312 V HA 0.890 5.010 4.120 0.000 0.000 0.314 312 V C -0.664 175.590 176.094 0.267 0.000 1.084 312 V CA -1.018 61.315 62.300 0.054 0.000 0.963 312 V CB 1.335 33.213 31.823 0.092 0.000 1.025 312 V HN 1.238 nan 8.190 nan 0.000 0.432 313 V N 4.904 125.007 119.914 0.314 0.000 2.680 313 V HA 0.834 4.954 4.120 0.000 0.000 0.309 313 V C -0.553 175.651 176.094 0.184 0.000 1.052 313 V CA -0.617 61.833 62.300 0.250 0.000 0.908 313 V CB 1.868 33.832 31.823 0.235 0.000 1.001 313 V HN 1.167 nan 8.190 nan 0.000 0.431 314 M N 6.225 125.913 119.600 0.147 0.000 2.386 314 M HA 0.882 5.362 4.480 0.000 0.000 0.293 314 M C -1.269 175.092 176.300 0.102 0.000 1.120 314 M CA -0.296 55.081 55.300 0.129 0.000 0.909 314 M CB 1.979 34.658 32.600 0.132 0.000 1.661 314 M HN 0.923 nan 8.290 nan 0.000 0.452 315 A N 2.861 125.739 122.820 0.097 0.000 2.520 315 A HA 0.926 5.246 4.320 0.000 0.000 0.298 315 A C -0.975 176.657 177.584 0.080 0.000 1.051 315 A CA -0.348 51.736 52.037 0.079 0.000 0.690 315 A CB 1.790 20.838 19.000 0.081 0.000 1.281 315 A HN 1.034 nan 8.150 nan 0.000 0.402 316 G N 0.771 109.609 108.800 0.063 0.000 2.612 316 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 316 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 316 G C -0.619 174.312 174.900 0.051 0.000 1.336 316 G CA -0.063 45.075 45.100 0.063 0.000 0.953 316 G HN 1.058 nan 8.290 nan 0.000 0.482 317 D N -0.883 119.549 120.400 0.053 0.000 2.223 317 D HA 0.186 4.826 4.640 0.000 0.000 0.250 317 D C 0.972 177.287 176.300 0.025 0.000 1.287 317 D CA -0.204 53.821 54.000 0.042 0.000 0.977 317 D CB 0.548 41.368 40.800 0.034 0.000 1.177 317 D HN 0.459 nan 8.370 nan 0.000 0.536 318 R N -1.553 118.954 120.500 0.012 0.000 2.549 318 R HA 0.237 4.577 4.340 0.000 0.000 0.399 318 R C 0.143 176.442 176.300 -0.001 0.000 0.964 318 R CA -0.698 55.404 56.100 0.003 0.000 1.173 318 R CB -0.283 30.015 30.300 -0.004 0.000 1.535 318 R HN 0.300 nan 8.270 nan 0.000 0.551 319 R N 1.772 122.271 120.500 -0.002 0.000 2.694 319 R HA 0.201 4.541 4.340 0.000 0.000 0.268 319 R C -0.668 175.634 176.300 0.003 0.000 1.061 319 R CA 0.364 56.461 56.100 -0.006 0.000 1.133 319 R CB 0.828 31.122 30.300 -0.011 0.000 1.020 319 R HN 0.103 nan 8.270 nan 0.000 0.475 320 S N 1.772 117.472 115.700 0.000 0.000 2.750 320 S HA 0.247 4.717 4.470 0.000 0.000 0.276 320 S C -1.306 173.295 174.600 0.002 0.000 1.165 320 S CA -0.604 57.599 58.200 0.006 0.000 1.047 320 S CB 1.139 64.343 63.200 0.008 0.000 1.056 320 S HN 0.701 nan 8.310 nan 0.000 0.481 321 T N 3.249 117.805 114.554 0.004 0.000 2.867 321 T HA 0.533 4.883 4.350 0.000 0.000 0.282 321 T C -0.879 173.822 174.700 0.002 0.000 1.000 321 T CA -0.332 61.768 62.100 0.001 0.000 1.042 321 T CB 1.325 70.195 68.868 0.002 0.000 0.973 321 T HN 0.737 nan 8.240 nan 0.000 0.465 322 Q N 3.765 123.565 119.800 -0.000 0.000 2.533 322 Q HA 0.505 4.845 4.340 0.000 0.000 0.251 322 Q C 0.370 176.370 176.000 -0.001 0.000 0.966 322 Q CA 0.009 55.812 55.803 -0.000 0.000 0.714 322 Q CB 0.444 29.181 28.738 -0.001 0.000 1.284 322 Q HN 1.206 nan 8.270 nan 0.000 0.478 323 G N 3.975 112.776 108.800 0.001 0.000 2.509 323 G HA2 -0.361 3.599 3.960 0.000 0.000 0.259 323 G HA3 -0.361 3.599 3.960 0.000 0.000 0.259 323 G C -0.154 174.746 174.900 0.000 0.000 1.169 323 G CA 0.106 45.206 45.100 0.000 0.000 0.953 323 G HN 0.897 nan 8.290 nan 0.000 0.563 324 N N -0.246 118.453 118.700 -0.001 0.000 2.538 324 N HA 0.470 5.210 4.740 0.000 0.000 0.291 324 N C 0.235 175.741 175.510 -0.006 0.000 1.323 324 N CA -0.135 52.913 53.050 -0.003 0.000 0.934 324 N CB 0.590 39.075 38.487 -0.003 0.000 1.255 324 N HN 0.680 nan 8.380 nan 0.000 0.509 325 M N 1.568 121.165 119.600 -0.006 0.000 2.204 325 M HA 0.373 4.853 4.480 0.000 0.000 0.293 325 M C -1.524 174.771 176.300 -0.008 0.000 0.994 325 M CA -0.753 54.543 55.300 -0.007 0.000 0.925 325 M CB 1.751 34.347 32.600 -0.006 0.000 1.577 325 M HN -0.007 nan 8.290 nan 0.000 0.439 326 I N 3.740 124.304 120.570 -0.011 0.000 2.710 326 I HA 0.016 4.187 4.170 0.000 0.000 0.286 326 I C 0.976 177.088 176.117 -0.009 0.000 1.181 326 I CA 0.888 62.181 61.300 -0.011 0.000 1.430 326 I CB 1.264 39.254 38.000 -0.016 0.000 1.367 326 I HN 0.828 nan 8.210 nan 0.000 0.577 327 S N 2.261 117.956 115.700 -0.007 0.000 2.893 327 S HA 0.602 5.072 4.470 0.000 0.000 0.258 327 S C 0.124 174.722 174.600 -0.004 0.000 1.034 327 S CA 0.011 58.209 58.200 -0.005 0.000 1.167 327 S CB 0.205 63.403 63.200 -0.003 0.000 1.137 327 S HN 0.964 nan 8.310 nan 0.000 0.650 328 G N 1.474 110.271 108.800 -0.006 0.000 2.616 328 G HA2 0.543 4.503 3.960 0.000 0.000 0.294 328 G HA3 0.543 4.503 3.960 0.000 0.000 0.294 328 G C -0.651 174.242 174.900 -0.011 0.000 1.489 328 G CA -0.991 44.106 45.100 -0.005 0.000 0.836 328 G HN 0.235 nan 8.290 nan 0.000 0.527 329 R N -0.277 120.214 120.500 -0.014 0.000 2.504 329 R HA 0.274 4.614 4.340 0.000 0.000 0.396 329 R C -0.520 175.765 176.300 -0.025 0.000 0.896 329 R CA 0.065 56.151 56.100 -0.025 0.000 1.152 329 R CB 0.709 30.989 30.300 -0.034 0.000 1.681 329 R HN 0.478 nan 8.270 nan 0.000 0.537 330 D N 0.185 120.578 120.400 -0.013 0.000 2.615 330 D HA 0.045 4.685 4.640 0.000 0.000 0.274 330 D C -0.034 176.263 176.300 -0.004 0.000 1.512 330 D CA -0.229 53.765 54.000 -0.010 0.000 0.803 330 D CB 0.182 40.978 40.800 -0.007 0.000 1.182 330 D HN -0.068 nan 8.370 nan 0.000 0.473 331 V N 1.883 121.797 119.914 0.000 0.000 2.529 331 V HA 0.131 4.251 4.120 0.000 0.000 0.292 331 V C 1.014 177.098 176.094 -0.017 0.000 1.028 331 V CA -0.302 62.003 62.300 0.008 0.000 1.074 331 V CB 0.527 32.364 31.823 0.023 0.000 0.958 331 V HN 0.044 nan 8.190 nan 0.000 0.481 332 R N 4.639 125.111 120.500 -0.048 0.000 2.291 332 R HA 0.176 4.516 4.340 0.000 0.000 0.333 332 R C 0.577 176.764 176.300 -0.188 0.000 1.082 332 R CA -0.048 55.943 56.100 -0.182 0.000 0.948 332 R CB 0.448 30.546 30.300 -0.337 0.000 1.009 332 R HN 0.691 nan 8.270 nan 0.000 0.460 333 K N 0.764 121.095 120.400 -0.115 0.000 2.352 333 K HA 0.124 4.444 4.320 0.000 0.000 0.194 333 K C 0.380 176.994 176.600 0.023 0.000 1.038 333 K CA 0.399 56.694 56.287 0.014 0.000 1.023 333 K CB 0.789 33.320 32.500 0.052 0.000 0.840 333 K HN 0.168 nan 8.250 nan 0.000 0.519 334 V N 1.610 121.440 119.914 -0.141 0.000 2.459 334 V HA 0.335 4.455 4.120 0.000 0.000 0.295 334 V C -1.081 174.880 176.094 -0.223 0.000 1.029 334 V CA -0.866 61.409 62.300 -0.043 0.000 0.874 334 V CB 0.861 32.686 31.823 0.005 0.000 0.985 334 V HN 0.023 nan 8.190 nan 0.000 0.438 335 Y N 3.125 123.466 120.300 0.068 0.000 2.512 335 Y HA 0.604 5.154 4.550 0.000 0.000 0.348 335 Y C 0.101 176.033 175.900 0.054 0.000 0.990 335 Y CA -0.925 57.209 58.100 0.057 0.000 1.033 335 Y CB 1.897 40.394 38.460 0.061 0.000 1.259 335 Y HN 0.439 nan 8.280 nan 0.000 0.461 336 I N 2.459 123.144 120.570 0.191 0.000 2.352 336 I HA 0.108 4.278 4.170 0.000 0.000 0.290 336 I C 0.490 176.663 176.117 0.093 0.000 1.036 336 I CA 0.173 61.540 61.300 0.112 0.000 1.336 336 I CB 1.221 39.255 38.000 0.057 0.000 1.407 336 I HN 0.825 nan 8.210 nan 0.000 0.497 337 T N 3.484 118.071 114.554 0.054 0.000 2.852 337 T HA -0.002 4.348 4.350 0.000 0.000 0.256 337 T C 0.298 174.947 174.700 -0.083 0.000 1.038 337 T CA 0.614 62.686 62.100 -0.046 0.000 1.141 337 T CB -0.072 68.710 68.868 -0.142 0.000 0.869 337 T HN 0.827 nan 8.240 nan 0.000 0.439 338 D N -0.448 119.925 120.400 -0.045 0.000 2.825 338 D HA 0.150 4.790 4.640 0.000 0.000 0.327 338 D C -0.157 176.124 176.300 -0.031 0.000 1.277 338 D CA -0.581 53.399 54.000 -0.033 0.000 0.950 338 D CB 0.134 40.915 40.800 -0.032 0.000 1.438 338 D HN -0.229 nan 8.370 nan 0.000 0.526 339 D N -0.888 119.473 120.400 -0.064 0.000 2.191 339 D HA -0.196 4.444 4.640 0.000 0.000 0.195 339 D C 0.508 176.539 176.300 -0.449 0.000 1.003 339 D CA 1.783 55.629 54.000 -0.256 0.000 0.867 339 D CB -0.017 40.612 40.800 -0.284 0.000 0.926 339 D HN 0.423 nan 8.370 nan 0.000 0.450 340 Y N -0.644 119.682 120.300 0.044 0.000 2.682 340 Y HA 0.229 4.779 4.550 0.000 0.000 0.251 340 Y C 0.019 175.995 175.900 0.126 0.000 1.172 340 Y CA -0.233 57.914 58.100 0.080 0.000 1.186 340 Y CB 0.993 39.515 38.460 0.103 0.000 1.216 340 Y HN -0.287 nan 8.280 nan 0.000 0.540 341 T N 0.686 115.358 114.554 0.197 0.000 2.928 341 T HA 0.797 5.147 4.350 0.000 0.000 0.296 341 T C -0.511 174.274 174.700 0.142 0.000 1.000 341 T CA -0.710 61.512 62.100 0.203 0.000 0.989 341 T CB 1.685 70.656 68.868 0.172 0.000 1.005 341 T HN 0.135 nan 8.240 nan 0.000 0.442 342 A N 2.013 124.935 122.820 0.171 0.000 2.374 342 A HA 0.913 5.233 4.320 0.000 0.000 0.317 342 A C -0.171 177.527 177.584 0.190 0.000 1.094 342 A CA -0.890 51.243 52.037 0.159 0.000 0.765 342 A CB 1.869 20.952 19.000 0.138 0.000 1.268 342 A HN 0.720 nan 8.150 nan 0.000 0.438 343 T N 0.682 115.357 114.554 0.202 0.000 2.928 343 T HA 0.632 4.983 4.350 0.000 0.000 0.296 343 T C -0.062 174.767 174.700 0.215 0.000 1.000 343 T CA 0.245 62.466 62.100 0.202 0.000 0.989 343 T CB 0.876 69.875 68.868 0.218 0.000 1.005 343 T HN 1.382 nan 8.240 nan 0.000 0.442 344 G N 3.437 112.341 108.800 0.174 0.000 2.400 344 G HA2 0.705 4.665 3.960 0.000 0.000 0.333 344 G HA3 0.705 4.665 3.960 0.000 0.000 0.333 344 G C -1.067 173.925 174.900 0.154 0.000 1.143 344 G CA -0.874 44.330 45.100 0.174 0.000 0.914 344 G HN 0.840 nan 8.290 nan 0.000 0.480 345 I N -0.409 120.264 120.570 0.171 0.000 2.571 345 I HA 0.754 4.924 4.170 0.000 0.000 0.289 345 I C 0.118 176.315 176.117 0.134 0.000 1.115 345 I CA -1.563 59.832 61.300 0.157 0.000 1.045 345 I CB 1.483 39.603 38.000 0.200 0.000 1.238 345 I HN 0.657 nan 8.210 nan 0.000 0.424 346 A N 3.465 126.352 122.820 0.112 0.000 2.282 346 A HA 1.056 5.376 4.320 0.000 0.000 0.324 346 A C 0.598 178.227 177.584 0.074 0.000 1.119 346 A CA -0.164 51.925 52.037 0.087 0.000 0.880 346 A CB 0.449 19.496 19.000 0.079 0.000 1.294 346 A HN 2.173 nan 8.150 nan 0.000 0.493 347 G N -0.987 107.846 108.800 0.054 0.000 2.584 347 G HA2 -0.001 3.959 3.960 0.000 0.000 0.229 347 G HA3 -0.001 3.959 3.960 0.000 0.000 0.229 347 G C 0.088 174.999 174.900 0.019 0.000 1.320 347 G CA -0.214 44.908 45.100 0.036 0.000 0.891 347 G HN 1.660 nan 8.290 nan 0.000 0.573 348 T N 1.405 115.957 114.554 -0.002 0.000 2.709 348 T HA 0.335 4.685 4.350 0.000 0.000 0.269 348 T C 1.842 176.524 174.700 -0.030 0.000 1.008 348 T CA 1.246 63.332 62.100 -0.023 0.000 1.194 348 T CB 0.762 69.602 68.868 -0.047 0.000 0.986 348 T HN 1.845 nan 8.240 nan 0.000 0.508 349 A N 4.015 126.827 122.820 -0.014 0.000 1.972 349 A HA 0.084 4.404 4.320 0.000 0.000 0.219 349 A C 2.562 180.131 177.584 -0.025 0.000 1.169 349 A CA 1.503 53.540 52.037 -0.000 0.000 0.635 349 A CB -0.887 18.122 19.000 0.014 0.000 0.810 349 A HN 0.958 nan 8.150 nan 0.000 0.446 350 A N -0.338 122.453 122.820 -0.048 0.000 1.883 350 A HA -0.065 4.255 4.320 0.000 0.000 0.217 350 A C 2.159 179.663 177.584 -0.133 0.000 1.186 350 A CA 2.078 54.071 52.037 -0.073 0.000 0.624 350 A CB -0.919 18.038 19.000 -0.071 0.000 0.822 350 A HN 0.560 nan 8.150 nan 0.000 0.444 351 V N -0.543 119.257 119.914 -0.189 0.000 2.719 351 V HA -0.058 4.063 4.120 0.000 0.000 0.252 351 V C 2.852 178.727 176.094 -0.364 0.000 1.065 351 V CA 1.259 63.333 62.300 -0.377 0.000 1.086 351 V CB -1.438 30.095 31.823 -0.484 0.000 0.700 351 V HN 0.602 nan 8.190 nan 0.000 0.467 352 A N 1.168 123.899 122.820 -0.149 0.000 1.842 352 A HA -0.191 4.129 4.320 0.000 0.000 0.217 352 A C 2.350 179.921 177.584 -0.022 0.000 1.206 352 A CA 2.557 54.586 52.037 -0.013 0.000 0.630 352 A CB -0.997 18.040 19.000 0.061 0.000 0.839 352 A HN 0.358 nan 8.150 nan 0.000 0.447 353 V N 0.427 120.318 119.914 -0.039 0.000 2.594 353 V HA -0.257 3.863 4.120 0.000 0.000 0.253 353 V C 2.462 178.454 176.094 -0.171 0.000 1.069 353 V CA 2.267 64.487 62.300 -0.134 0.000 1.082 353 V CB -0.967 30.842 31.823 -0.024 0.000 0.680 353 V HN 0.758 nan 8.190 nan 0.000 0.469 354 E N -0.048 120.075 120.200 -0.129 0.000 2.047 354 E HA -0.191 4.159 4.350 0.000 0.000 0.191 354 E C 2.199 178.788 176.600 -0.018 0.000 0.987 354 E CA 1.241 57.575 56.400 -0.110 0.000 0.799 354 E CB -0.131 29.471 29.700 -0.163 0.000 0.752 354 E HN 0.458 nan 8.360 nan 0.000 0.449 355 F N 1.348 121.237 119.950 -0.102 0.000 2.046 355 F HA -0.180 4.347 4.527 0.000 0.000 0.297 355 F C 2.579 178.329 175.800 -0.082 0.000 1.123 355 F CA 1.190 59.130 58.000 -0.101 0.000 1.199 355 F CB -1.411 37.517 39.000 -0.120 0.000 0.972 355 F HN 0.132 nan 8.300 nan 0.000 0.474 356 A N 0.004 122.869 122.820 0.074 0.000 1.859 356 A HA -0.295 4.025 4.320 0.000 0.000 0.217 356 A C 2.440 179.964 177.584 -0.100 0.000 1.198 356 A CA 2.350 54.335 52.037 -0.085 0.000 0.629 356 A CB -1.044 17.638 19.000 -0.531 0.000 0.830 356 A HN 0.368 nan 8.150 nan 0.000 0.446 357 R N -0.705 119.684 120.500 -0.185 0.000 2.080 357 R HA -0.169 4.171 4.340 0.000 0.000 0.236 357 R C 2.151 178.439 176.300 -0.020 0.000 1.137 357 R CA 1.986 58.018 56.100 -0.113 0.000 0.943 357 R CB -0.518 29.710 30.300 -0.119 0.000 0.846 357 R HN 0.472 nan 8.270 nan 0.000 0.431 358 L N 0.276 121.516 121.223 0.027 0.000 2.017 358 L HA -0.183 4.157 4.340 0.000 0.000 0.208 358 L C 2.189 179.124 176.870 0.108 0.000 1.073 358 L CA 1.804 56.680 54.840 0.060 0.000 0.745 358 L CB -1.100 41.011 42.059 0.086 0.000 0.894 358 L HN 0.257 nan 8.230 nan 0.000 0.432 359 Y N 1.103 121.388 120.300 -0.025 0.000 2.030 359 Y HA -0.322 4.228 4.550 0.000 0.000 0.274 359 Y C 2.533 178.413 175.900 -0.033 0.000 1.153 359 Y CA 1.820 59.886 58.100 -0.057 0.000 1.115 359 Y CB -1.275 37.122 38.460 -0.106 0.000 0.969 359 Y HN 0.310 nan 8.280 nan 0.000 0.488 360 A N -0.410 122.344 122.820 -0.110 0.000 1.940 360 A HA -0.265 4.055 4.320 0.000 0.000 0.221 360 A C 2.448 179.977 177.584 -0.093 0.000 1.190 360 A CA 2.874 54.805 52.037 -0.177 0.000 0.647 360 A CB -1.468 17.480 19.000 -0.086 0.000 0.821 360 A HN 0.388 nan 8.150 nan 0.000 0.457 361 V N -0.488 119.409 119.914 -0.029 0.000 2.358 361 V HA -0.228 3.892 4.120 0.000 0.000 0.246 361 V C 2.460 178.579 176.094 0.042 0.000 1.047 361 V CA 2.119 64.421 62.300 0.002 0.000 1.035 361 V CB -0.713 31.105 31.823 -0.009 0.000 0.658 361 V HN 0.718 nan 8.190 nan 0.000 0.452 362 E N 0.117 120.347 120.200 0.050 0.000 2.077 362 E HA -0.198 4.153 4.350 0.000 0.000 0.193 362 E C 2.281 178.956 176.600 0.126 0.000 0.989 362 E CA 1.293 57.763 56.400 0.118 0.000 0.800 362 E CB -0.083 29.700 29.700 0.137 0.000 0.746 362 E HN 0.532 nan 8.360 nan 0.000 0.452 363 L N 0.617 121.833 121.223 -0.012 0.000 1.970 363 L HA -0.228 4.112 4.340 0.000 0.000 0.212 363 L C 2.759 179.665 176.870 0.060 0.000 1.071 363 L CA 1.808 56.625 54.840 -0.038 0.000 0.751 363 L CB -0.563 41.360 42.059 -0.228 0.000 0.889 363 L HN 0.271 nan 8.230 nan 0.000 0.432 364 E N -0.767 119.455 120.200 0.037 0.000 2.118 364 E HA -0.303 4.047 4.350 0.000 0.000 0.195 364 E C 2.182 178.848 176.600 0.110 0.000 0.992 364 E CA 1.195 57.632 56.400 0.061 0.000 0.804 364 E CB -0.131 29.590 29.700 0.035 0.000 0.741 364 E HN 0.507 nan 8.360 nan 0.000 0.458 365 H N -0.886 118.208 119.070 0.040 0.000 2.319 365 H HA -0.216 4.340 4.556 0.000 0.000 0.299 365 H C 1.990 177.361 175.328 0.070 0.000 1.092 365 H CA 1.887 57.962 56.048 0.046 0.000 1.302 365 H CB -0.201 29.591 29.762 0.050 0.000 1.373 365 H HN 0.333 nan 8.280 nan 0.000 0.497 366 Y N 1.606 121.857 120.300 -0.081 0.000 2.145 366 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 366 Y C 2.796 178.636 175.900 -0.101 0.000 1.145 366 Y CA 2.127 60.149 58.100 -0.130 0.000 1.148 366 Y CB -0.343 38.091 38.460 -0.043 0.000 0.981 366 Y HN 0.325 nan 8.280 nan 0.000 0.507 367 E N 0.216 120.447 120.200 0.052 0.000 2.038 367 E HA -0.258 4.092 4.350 0.000 0.000 0.195 367 E C 2.131 178.671 176.600 -0.101 0.000 1.000 367 E CA 1.631 58.026 56.400 -0.009 0.000 0.803 367 E CB -0.131 29.605 29.700 0.060 0.000 0.750 367 E HN 0.462 nan 8.360 nan 0.000 0.448 368 K N 0.067 120.421 120.400 -0.077 0.000 2.152 368 K HA -0.149 4.171 4.320 0.000 0.000 0.206 368 K C 2.249 178.761 176.600 -0.147 0.000 1.048 368 K CA 1.030 57.270 56.287 -0.080 0.000 0.933 368 K CB -0.044 32.438 32.500 -0.030 0.000 0.721 368 K HN 0.241 nan 8.250 nan 0.000 0.447 369 L N 0.549 121.617 121.223 -0.258 0.000 2.034 369 L HA -0.115 4.225 4.340 0.000 0.000 0.203 369 L C 2.036 178.723 176.870 -0.304 0.000 1.074 369 L CA 0.958 55.620 54.840 -0.296 0.000 0.748 369 L CB -0.082 41.731 42.059 -0.410 0.000 0.905 369 L HN 0.072 nan 8.230 nan 0.000 0.439 370 E N -0.225 119.689 120.200 -0.477 0.000 2.442 370 E HA 0.040 4.390 4.350 0.000 0.000 0.195 370 E C 1.497 177.953 176.600 -0.239 0.000 1.030 370 E CA 0.787 56.930 56.400 -0.428 0.000 0.869 370 E CB 0.287 29.529 29.700 -0.763 0.000 0.857 370 E HN 0.515 nan 8.360 nan 0.000 0.505 371 G N 0.343 109.029 108.800 -0.191 0.000 2.176 371 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 371 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 371 G C 0.216 175.093 174.900 -0.039 0.000 0.979 371 G CA 0.432 45.479 45.100 -0.089 0.000 0.641 371 G HN 0.162 nan 8.290 nan 0.000 0.530 372 V N 1.589 121.483 119.914 -0.034 0.000 2.851 372 V HA 0.581 4.702 4.120 0.000 0.000 0.307 372 V C -2.084 174.099 176.094 0.148 0.000 1.129 372 V CA -1.416 60.921 62.300 0.061 0.000 0.932 372 V CB 2.632 34.507 31.823 0.086 0.000 1.024 372 V HN 0.126 nan 8.190 nan 0.000 0.426 373 P HA 0.188 nan 4.420 nan 0.000 0.270 373 P C -0.278 177.155 177.300 0.220 0.000 1.223 373 P CA -0.134 63.082 63.100 0.192 0.000 0.785 373 P CB 0.847 32.619 31.700 0.120 0.000 0.923 374 L N 0.983 122.281 121.223 0.126 0.000 2.482 374 L HA 0.065 4.405 4.340 0.000 0.000 0.273 374 L C 1.244 178.115 176.870 0.002 0.000 1.228 374 L CA 0.083 54.881 54.840 -0.071 0.000 0.827 374 L CB -0.402 41.494 42.059 -0.273 0.000 1.099 374 L HN 0.409 nan 8.230 nan 0.000 0.494 375 T N 0.735 115.288 114.554 -0.001 0.000 2.855 375 T HA -0.105 4.245 4.350 0.000 0.000 0.322 375 T C 0.847 175.566 174.700 0.032 0.000 1.088 375 T CA -0.181 61.953 62.100 0.057 0.000 1.104 375 T CB 0.315 69.210 68.868 0.044 0.000 0.996 375 T HN 0.432 nan 8.240 nan 0.000 0.549 376 F N 1.707 121.627 119.950 -0.049 0.000 2.161 376 F HA -0.088 4.439 4.527 0.000 0.000 0.300 376 F C 2.358 178.105 175.800 -0.089 0.000 1.089 376 F CA 1.425 59.388 58.000 -0.062 0.000 1.282 376 F CB -0.825 38.136 39.000 -0.064 0.000 1.010 376 F HN 0.694 nan 8.300 nan 0.000 0.485 377 A N 0.205 122.981 122.820 -0.074 0.000 1.883 377 A HA -0.120 4.201 4.320 0.000 0.000 0.217 377 A C 2.554 179.967 177.584 -0.285 0.000 1.186 377 A CA 1.914 53.843 52.037 -0.180 0.000 0.624 377 A CB -1.774 17.195 19.000 -0.052 0.000 0.822 377 A HN 0.490 nan 8.150 nan 0.000 0.444 378 G N -0.406 108.265 108.800 -0.216 0.000 2.433 378 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 378 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 378 G C 1.641 176.380 174.900 -0.268 0.000 1.186 378 G CA 1.093 46.050 45.100 -0.238 0.000 0.779 378 G HN 0.574 nan 8.290 nan 0.000 0.543 379 K N -0.035 120.204 120.400 -0.268 0.000 2.089 379 K HA -0.109 4.211 4.320 0.000 0.000 0.210 379 K C 2.420 178.864 176.600 -0.261 0.000 1.048 379 K CA 1.317 57.481 56.287 -0.206 0.000 0.926 379 K CB -0.323 32.041 32.500 -0.227 0.000 0.714 379 K HN 0.338 nan 8.250 nan 0.000 0.448 380 I N 1.066 121.322 120.570 -0.523 0.000 2.226 380 I HA -0.302 3.868 4.170 0.000 0.000 0.245 380 I C 2.238 178.067 176.117 -0.481 0.000 1.100 380 I CA 1.177 62.144 61.300 -0.555 0.000 1.374 380 I CB -0.299 37.164 38.000 -0.895 0.000 1.057 380 I HN 0.242 nan 8.210 nan 0.000 0.413 381 N N 0.610 119.039 118.700 -0.451 0.000 2.142 381 N HA -0.154 4.586 4.740 0.000 0.000 0.186 381 N C 1.937 177.328 175.510 -0.200 0.000 1.023 381 N CA 1.165 54.026 53.050 -0.316 0.000 0.852 381 N CB 0.075 38.433 38.487 -0.215 0.000 0.998 381 N HN 0.024 nan 8.380 nan 0.000 0.424 382 R N 0.743 121.134 120.500 -0.181 0.000 2.080 382 R HA -0.086 4.254 4.340 0.000 0.000 0.236 382 R C 2.227 178.367 176.300 -0.266 0.000 1.137 382 R CA 0.731 56.749 56.100 -0.136 0.000 0.943 382 R CB -1.489 28.798 30.300 -0.021 0.000 0.846 382 R HN 0.365 nan 8.270 nan 0.000 0.431 383 L N 0.522 121.467 121.223 -0.463 0.000 2.013 383 L HA -0.216 4.124 4.340 0.000 0.000 0.212 383 L C 2.252 178.750 176.870 -0.621 0.000 1.073 383 L CA 1.801 56.110 54.840 -0.885 0.000 0.753 383 L CB -0.436 40.945 42.059 -1.130 0.000 0.890 383 L HN 0.226 nan 8.230 nan 0.000 0.432 384 A N 0.007 122.707 122.820 -0.201 0.000 1.902 384 A HA -0.225 4.095 4.320 0.000 0.000 0.217 384 A C 2.093 179.670 177.584 -0.011 0.000 1.181 384 A CA 1.860 53.979 52.037 0.136 0.000 0.623 384 A CB -0.740 18.410 19.000 0.250 0.000 0.818 384 A HN 0.505 nan 8.150 nan 0.000 0.443 385 I N -1.282 119.247 120.570 -0.069 0.000 2.099 385 I HA -0.343 3.827 4.170 0.000 0.000 0.239 385 I C 2.701 178.768 176.117 -0.083 0.000 1.066 385 I CA 2.071 63.343 61.300 -0.047 0.000 1.324 385 I CB -0.351 37.623 38.000 -0.045 0.000 1.037 385 I HN 0.429 nan 8.210 nan 0.000 0.401 386 M N 0.393 119.885 119.600 -0.179 0.000 2.103 386 M HA -0.289 4.191 4.480 0.000 0.000 0.255 386 M C 2.241 178.436 176.300 -0.175 0.000 1.074 386 M CA 2.045 57.221 55.300 -0.206 0.000 1.090 386 M CB -0.153 32.178 32.600 -0.449 0.000 1.325 386 M HN 0.075 nan 8.290 nan 0.000 0.403 387 V N -0.335 119.392 119.914 -0.312 0.000 2.343 387 V HA -0.278 3.842 4.120 0.000 0.000 0.247 387 V C 2.348 178.465 176.094 0.039 0.000 1.051 387 V CA 2.277 64.488 62.300 -0.149 0.000 1.036 387 V CB -0.900 30.807 31.823 -0.193 0.000 0.654 387 V HN 0.528 nan 8.190 nan 0.000 0.451 388 R N 0.705 121.222 120.500 0.028 0.000 2.075 388 R HA -0.092 4.248 4.340 0.000 0.000 0.232 388 R C 1.979 178.311 176.300 0.053 0.000 1.126 388 R CA 1.495 57.626 56.100 0.052 0.000 0.963 388 R CB -0.655 29.674 30.300 0.050 0.000 0.858 388 R HN 0.529 nan 8.270 nan 0.000 0.435 389 G N -0.334 108.494 108.800 0.048 0.000 3.229 389 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 389 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 389 G C 0.393 175.341 174.900 0.079 0.000 1.256 389 G CA 0.259 45.391 45.100 0.054 0.000 1.042 389 G HN 0.441 nan 8.290 nan 0.000 0.497 390 N N -1.037 117.722 118.700 0.098 0.000 2.036 390 N HA 0.132 4.872 4.740 0.000 0.000 0.228 390 N C 1.583 177.135 175.510 0.071 0.000 1.368 390 N CA -0.392 52.718 53.050 0.100 0.000 0.846 390 N CB 0.010 38.621 38.487 0.208 0.000 1.145 390 N HN 0.124 nan 8.380 nan 0.000 0.502 391 L N 0.358 121.619 121.223 0.063 0.000 2.012 391 L HA -0.092 4.248 4.340 0.000 0.000 0.210 391 L C 2.181 179.069 176.870 0.031 0.000 1.073 391 L CA 1.753 56.621 54.840 0.048 0.000 0.748 391 L CB -0.483 41.601 42.059 0.042 0.000 0.891 391 L HN 0.309 nan 8.230 nan 0.000 0.431 392 A N -0.049 122.786 122.820 0.025 0.000 1.896 392 A HA -0.355 3.965 4.320 0.000 0.000 0.220 392 A C 2.422 180.010 177.584 0.008 0.000 1.206 392 A CA 2.514 54.559 52.037 0.014 0.000 0.647 392 A CB -1.079 17.928 19.000 0.012 0.000 0.828 392 A HN 0.582 nan 8.150 nan 0.000 0.455 393 A N -0.545 122.277 122.820 0.004 0.000 1.858 393 A HA 0.151 4.472 4.320 0.000 0.000 0.216 393 A C 2.581 180.162 177.584 -0.005 0.000 1.190 393 A CA 2.502 54.534 52.037 -0.009 0.000 0.617 393 A CB -1.270 17.714 19.000 -0.027 0.000 0.827 393 A HN 1.328 nan 8.150 nan 0.000 0.443 394 A N -0.999 121.826 122.820 0.008 0.000 1.986 394 A HA -0.190 4.130 4.320 0.000 0.000 0.220 394 A C 2.167 179.759 177.584 0.013 0.000 1.171 394 A CA 2.097 54.143 52.037 0.015 0.000 0.640 394 A CB -0.546 18.477 19.000 0.038 0.000 0.811 394 A HN 0.456 nan 8.150 nan 0.000 0.451 395 M N -0.694 118.913 119.600 0.013 0.000 2.080 395 M HA -0.211 4.269 4.480 0.000 0.000 0.260 395 M C 2.258 178.561 176.300 0.005 0.000 1.068 395 M CA 1.820 57.126 55.300 0.010 0.000 1.109 395 M CB -1.420 31.186 32.600 0.009 0.000 1.342 395 M HN 0.574 nan 8.290 nan 0.000 0.405 396 Q N -1.688 118.113 119.800 0.001 0.000 2.096 396 Q HA 0.018 4.358 4.340 0.000 0.000 0.197 396 Q C 1.788 177.785 176.000 -0.004 0.000 0.964 396 Q CA 1.355 57.157 55.803 -0.002 0.000 0.838 396 Q CB 0.151 28.886 28.738 -0.005 0.000 0.906 396 Q HN 0.711 nan 8.270 nan 0.000 0.444 397 G N -1.097 107.700 108.800 -0.006 0.000 4.073 397 G HA2 -0.055 3.905 3.960 0.000 0.000 0.183 397 G HA3 -0.055 3.905 3.960 0.000 0.000 0.183 397 G C -0.366 174.527 174.900 -0.012 0.000 0.873 397 G CA -0.587 44.509 45.100 -0.007 0.000 0.937 397 G HN 0.038 nan 8.290 nan 0.000 0.344 398 L N 2.896 124.105 121.223 -0.023 0.000 2.530 398 L HA 0.385 4.725 4.340 0.000 0.000 0.247 398 L C 0.152 176.999 176.870 -0.039 0.000 1.416 398 L CA 0.123 54.938 54.840 -0.043 0.000 1.202 398 L CB -0.312 41.709 42.059 -0.063 0.000 1.415 398 L HN 0.267 nan 8.230 nan 0.000 0.443 399 L N 1.928 123.141 121.223 -0.015 0.000 2.265 399 L HA 0.702 5.042 4.340 0.000 0.000 0.288 399 L C 0.168 177.049 176.870 0.018 0.000 1.058 399 L CA -0.372 54.476 54.840 0.013 0.000 0.809 399 L CB 0.836 42.910 42.059 0.025 0.000 1.179 399 L HN 0.365 nan 8.230 nan 0.000 0.429 400 A N 5.836 128.690 122.820 0.056 0.000 2.332 400 A HA 0.684 5.004 4.320 0.000 0.000 0.300 400 A C -1.534 176.197 177.584 0.245 0.000 1.153 400 A CA -0.447 51.657 52.037 0.110 0.000 0.764 400 A CB 0.875 19.846 19.000 -0.047 0.000 1.174 400 A HN 0.608 nan 8.150 nan 0.000 0.467 401 L N 5.409 126.733 121.223 0.168 0.000 2.316 401 L HA 0.561 4.901 4.340 0.000 0.000 0.280 401 L C -2.244 174.690 176.870 0.107 0.000 1.006 401 L CA -1.617 53.304 54.840 0.135 0.000 0.836 401 L CB 1.998 44.123 42.059 0.110 0.000 1.221 401 L HN 0.484 nan 8.230 nan 0.000 0.418 402 P HA 0.270 nan 4.420 nan 0.000 0.278 402 P C -1.327 176.020 177.300 0.078 0.000 1.258 402 P CA -0.556 62.515 63.100 -0.049 0.000 0.811 402 P CB 1.746 33.200 31.700 -0.409 0.000 1.063 403 L N 1.727 123.012 121.223 0.104 0.000 2.441 403 L HA 0.396 4.736 4.340 0.000 0.000 0.270 403 L C -1.210 175.772 176.870 0.186 0.000 0.973 403 L CA -1.152 53.802 54.840 0.189 0.000 0.842 403 L CB 1.739 43.890 42.059 0.152 0.000 1.239 403 L HN 0.207 nan 8.230 nan 0.000 0.406 404 L N 4.886 126.269 121.223 0.266 0.000 2.295 404 L HA 0.810 5.150 4.340 0.000 0.000 0.285 404 L C -0.358 176.674 176.870 0.270 0.000 1.035 404 L CA 0.069 55.066 54.840 0.261 0.000 0.806 404 L CB 1.538 43.786 42.059 0.316 0.000 1.214 404 L HN 0.638 nan 8.230 nan 0.000 0.426 405 A N 3.385 126.357 122.820 0.254 0.000 2.356 405 A HA 0.939 5.259 4.320 0.000 0.000 0.310 405 A C -0.323 177.420 177.584 0.265 0.000 1.075 405 A CA 0.154 52.332 52.037 0.236 0.000 0.746 405 A CB 1.317 20.428 19.000 0.186 0.000 1.221 405 A HN 0.945 nan 8.150 nan 0.000 0.443 406 G N -0.470 108.467 108.800 0.229 0.000 2.649 406 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 406 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 406 G C -2.144 172.751 174.900 -0.009 0.000 1.426 406 G CA -0.423 44.801 45.100 0.206 0.000 0.794 406 G HN 0.879 nan 8.290 nan 0.000 0.483 407 Y N 0.995 121.235 120.300 -0.099 0.000 2.376 407 Y HA 0.469 5.019 4.550 0.000 0.000 0.326 407 Y C -0.682 175.026 175.900 -0.320 0.000 0.970 407 Y CA -0.872 57.123 58.100 -0.174 0.000 1.248 407 Y CB 1.844 40.324 38.460 0.033 0.000 1.117 407 Y HN 0.467 nan 8.280 nan 0.000 0.476 408 D N 6.399 126.368 120.400 -0.718 0.000 2.359 408 D HA 0.045 4.685 4.640 0.000 0.000 0.250 408 D C 1.355 177.362 176.300 -0.489 0.000 1.264 408 D CA 0.029 53.699 54.000 -0.550 0.000 0.911 408 D CB 0.324 40.821 40.800 -0.504 0.000 1.056 408 D HN 0.707 nan 8.370 nan 0.000 0.499 409 I N 0.449 120.776 120.570 -0.406 0.000 3.010 409 I HA -0.125 4.045 4.170 0.000 0.000 0.271 409 I C 0.604 176.643 176.117 -0.131 0.000 1.293 409 I CA 1.094 62.218 61.300 -0.292 0.000 1.452 409 I CB -0.330 37.367 38.000 -0.506 0.000 1.082 409 I HN 0.367 nan 8.210 nan 0.000 0.484 410 H N 1.041 120.022 119.070 -0.149 0.000 2.652 410 H HA 0.509 5.065 4.556 0.000 0.000 0.274 410 H C 1.301 176.562 175.328 -0.111 0.000 1.021 410 H CA -0.270 55.720 56.048 -0.097 0.000 1.187 410 H CB 0.421 30.149 29.762 -0.056 0.000 1.505 410 H HN 0.437 nan 8.280 nan 0.000 0.530 411 A N 0.658 123.428 122.820 -0.082 0.000 2.520 411 A HA 0.029 4.349 4.320 0.000 0.000 0.235 411 A C 1.373 178.912 177.584 -0.075 0.000 1.065 411 A CA 0.101 52.066 52.037 -0.120 0.000 0.764 411 A CB 0.375 19.224 19.000 -0.251 0.000 1.002 411 A HN 0.343 nan 8.150 nan 0.000 0.502 412 S N 0.270 115.936 115.700 -0.057 0.000 2.354 412 S HA -0.156 4.314 4.470 0.000 0.000 0.219 412 S C 0.884 175.461 174.600 -0.038 0.000 1.035 412 S CA 1.932 60.109 58.200 -0.037 0.000 1.037 412 S CB -0.292 62.890 63.200 -0.029 0.000 0.956 412 S HN 0.941 nan 8.310 nan 0.000 0.428 413 D N 2.118 122.488 120.400 -0.050 0.000 2.428 413 D HA 0.283 4.923 4.640 0.000 0.000 0.221 413 D C -2.728 173.532 176.300 -0.068 0.000 1.123 413 D CA -2.434 51.541 54.000 -0.042 0.000 0.869 413 D CB 1.114 41.895 40.800 -0.032 0.000 1.032 413 D HN -0.001 nan 8.370 nan 0.000 0.506 414 P HA 0.064 nan 4.420 nan 0.000 0.246 414 P C -0.260 177.058 177.300 0.030 0.000 1.675 414 P CA 0.374 63.455 63.100 -0.031 0.000 0.908 414 P CB 0.078 31.809 31.700 0.053 0.000 1.890 415 Q N -1.288 118.496 119.800 -0.026 0.000 1.988 415 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 415 Q C 0.351 176.320 176.000 -0.053 0.000 0.760 415 Q CA 0.209 56.012 55.803 -0.001 0.000 0.940 415 Q CB 0.710 29.457 28.738 0.014 0.000 1.214 415 Q HN 0.045 nan 8.270 nan 0.000 0.432 416 S N -0.531 115.105 115.700 -0.106 0.000 2.701 416 S HA 0.263 4.734 4.470 0.000 0.000 0.242 416 S C 0.977 175.439 174.600 -0.230 0.000 1.025 416 S CA 0.353 58.479 58.200 -0.123 0.000 1.016 416 S CB 1.123 64.273 63.200 -0.083 0.000 0.977 416 S HN 0.348 nan 8.310 nan 0.000 0.546 417 A N 1.538 124.129 122.820 -0.381 0.000 2.248 417 A HA 0.356 4.676 4.320 0.000 0.000 0.210 417 A C 1.334 178.482 177.584 -0.726 0.000 1.174 417 A CA 0.450 52.056 52.037 -0.718 0.000 0.750 417 A CB -0.631 17.596 19.000 -1.287 0.000 0.780 417 A HN 0.447 nan 8.150 nan 0.000 0.478 418 G N -0.087 108.483 108.800 -0.383 0.000 2.361 418 G HA2 0.453 4.413 3.960 0.000 0.000 0.260 418 G HA3 0.453 4.413 3.960 0.000 0.000 0.260 418 G C -0.239 174.542 174.900 -0.198 0.000 1.261 418 G CA -0.296 44.681 45.100 -0.204 0.000 0.897 418 G HN 0.307 nan 8.290 nan 0.000 0.499 419 R N 0.968 121.355 120.500 -0.189 0.000 2.621 419 R HA 0.603 4.943 4.340 0.000 0.000 0.292 419 R C -0.515 175.825 176.300 0.067 0.000 0.969 419 R CA -0.624 55.401 56.100 -0.124 0.000 0.887 419 R CB 2.036 32.095 30.300 -0.402 0.000 1.180 419 R HN 0.465 nan 8.270 nan 0.000 0.450 420 I N 2.964 123.602 120.570 0.114 0.000 2.439 420 I HA 0.398 4.568 4.170 0.000 0.000 0.285 420 I C -0.920 175.298 176.117 0.168 0.000 1.021 420 I CA -0.993 60.398 61.300 0.152 0.000 1.091 420 I CB 2.016 40.083 38.000 0.113 0.000 1.242 420 I HN 0.190 nan 8.210 nan 0.000 0.439 421 V N 4.737 124.775 119.914 0.208 0.000 2.407 421 V HA 0.421 4.541 4.120 0.000 0.000 0.291 421 V C 0.208 176.392 176.094 0.150 0.000 1.018 421 V CA -0.642 61.745 62.300 0.145 0.000 0.842 421 V CB 1.466 33.358 31.823 0.116 0.000 0.996 421 V HN 0.821 nan 8.190 nan 0.000 0.426 422 S N 4.012 119.746 115.700 0.056 0.000 2.616 422 S HA 0.836 5.306 4.470 0.000 0.000 0.277 422 S C -0.957 173.635 174.600 -0.015 0.000 1.234 422 S CA -0.471 57.789 58.200 0.101 0.000 1.028 422 S CB 1.336 64.565 63.200 0.048 0.000 0.988 422 S HN 0.356 nan 8.310 nan 0.000 0.522 423 F N 0.345 120.328 119.950 0.056 0.000 2.561 423 F HA 0.479 5.006 4.527 0.000 0.000 0.321 423 F C 0.084 175.907 175.800 0.038 0.000 1.065 423 F CA -0.781 57.254 58.000 0.058 0.000 0.934 423 F CB 1.937 40.939 39.000 0.003 0.000 1.215 423 F HN 0.599 nan 8.300 nan 0.000 0.471 424 D N 1.187 121.716 120.400 0.216 0.000 2.193 424 D HA 0.449 5.089 4.640 0.000 0.000 0.244 424 D C 0.804 177.187 176.300 0.138 0.000 1.064 424 D CA -0.079 53.992 54.000 0.119 0.000 0.845 424 D CB 2.017 42.847 40.800 0.049 0.000 1.148 424 D HN 0.611 nan 8.370 nan 0.000 0.464 425 A N 3.558 126.437 122.820 0.098 0.000 2.009 425 A HA -0.194 4.126 4.320 0.000 0.000 0.222 425 A C 1.907 179.539 177.584 0.081 0.000 1.175 425 A CA 2.363 54.453 52.037 0.088 0.000 0.651 425 A CB -0.593 18.445 19.000 0.063 0.000 0.815 425 A HN 0.622 nan 8.150 nan 0.000 0.459 426 A N -2.651 120.210 122.820 0.068 0.000 2.123 426 A HA 0.416 4.736 4.320 0.000 0.000 0.214 426 A C 1.767 179.398 177.584 0.078 0.000 1.152 426 A CA 1.374 53.446 52.037 0.057 0.000 0.728 426 A CB -0.468 18.552 19.000 0.033 0.000 0.814 426 A HN 1.912 nan 8.150 nan 0.000 0.464 427 G N -2.303 106.568 108.800 0.119 0.000 2.164 427 G HA2 0.114 4.074 3.960 0.000 0.000 0.154 427 G HA3 0.114 4.074 3.960 0.000 0.000 0.154 427 G C 0.587 175.629 174.900 0.237 0.000 1.014 427 G CA 0.033 45.241 45.100 0.180 0.000 0.683 427 G HN 1.155 nan 8.290 nan 0.000 0.500 428 G N -0.232 108.647 108.800 0.132 0.000 2.616 428 G HA2 0.608 4.568 3.960 0.000 0.000 0.268 428 G HA3 0.608 4.568 3.960 0.000 0.000 0.268 428 G C 0.170 175.067 174.900 -0.004 0.000 1.213 428 G CA -0.034 45.060 45.100 -0.008 0.000 0.926 428 G HN 1.261 nan 8.290 nan 0.000 0.523 429 W N -0.316 120.803 121.300 -0.302 0.000 3.818 429 W HA 0.414 5.075 4.660 0.000 0.000 0.283 429 W C -1.654 174.667 176.519 -0.329 0.000 1.265 429 W CA -1.197 55.821 57.345 -0.546 0.000 1.226 429 W CB 0.477 29.362 29.460 -0.958 0.000 1.281 429 W HN 0.412 nan 8.180 nan 0.000 0.539 430 N N 3.286 121.922 118.700 -0.106 0.000 2.346 430 N HA 0.411 5.151 4.740 0.000 0.000 0.289 430 N C -0.644 174.905 175.510 0.066 0.000 1.027 430 N CA -0.715 52.289 53.050 -0.076 0.000 0.864 430 N CB 2.613 41.032 38.487 -0.114 0.000 1.370 430 N HN 0.404 nan 8.380 nan 0.000 0.481 431 I N 1.869 122.534 120.570 0.159 0.000 2.581 431 I HA -0.059 4.111 4.170 0.000 0.000 0.285 431 I C 1.781 177.943 176.117 0.074 0.000 1.129 431 I CA -0.007 61.384 61.300 0.152 0.000 1.397 431 I CB 0.594 38.711 38.000 0.196 0.000 1.399 431 I HN 0.386 nan 8.210 nan 0.000 0.537 432 E N 5.525 125.764 120.200 0.064 0.000 2.077 432 E HA -0.205 4.145 4.350 0.000 0.000 0.193 432 E C 0.706 177.324 176.600 0.030 0.000 0.989 432 E CA 0.795 57.214 56.400 0.031 0.000 0.800 432 E CB -0.112 29.606 29.700 0.030 0.000 0.746 432 E HN 0.782 nan 8.360 nan 0.000 0.452 433 E N 0.344 120.571 120.200 0.045 0.000 2.106 433 E HA -0.288 4.063 4.350 0.000 0.000 0.175 433 E C 0.200 176.833 176.600 0.054 0.000 1.448 433 E CA 0.948 57.375 56.400 0.045 0.000 0.672 433 E CB -1.482 28.239 29.700 0.036 0.000 1.057 433 E HN 0.380 nan 8.360 nan 0.000 0.321 434 E N -1.044 119.198 120.200 0.071 0.000 2.594 434 E HA 0.130 4.481 4.350 0.000 0.000 0.173 434 E C 1.079 177.743 176.600 0.106 0.000 0.905 434 E CA 0.401 56.862 56.400 0.101 0.000 1.344 434 E CB 0.166 29.920 29.700 0.091 0.000 1.156 434 E HN 0.588 nan 8.360 nan 0.000 0.578 435 G N 1.265 110.112 108.800 0.078 0.000 2.498 435 G HA2 -0.325 3.635 3.960 0.000 0.000 0.229 435 G HA3 -0.325 3.635 3.960 0.000 0.000 0.229 435 G C -0.245 174.647 174.900 -0.015 0.000 1.156 435 G CA 0.837 45.940 45.100 0.004 0.000 0.680 435 G HN 0.296 nan 8.290 nan 0.000 0.512 436 Y N 0.240 120.348 120.300 -0.321 0.000 2.536 436 Y HA 0.928 5.478 4.550 0.000 0.000 0.347 436 Y C -0.436 175.410 175.900 -0.090 0.000 1.000 436 Y CA -2.804 55.176 58.100 -0.199 0.000 1.051 436 Y CB 1.381 39.677 38.460 -0.273 0.000 1.259 436 Y HN 0.487 nan 8.280 nan 0.000 0.468 437 Q N 1.453 121.236 119.800 -0.028 0.000 2.472 437 Q HA 0.868 5.208 4.340 0.000 0.000 0.281 437 Q C -2.130 173.857 176.000 -0.021 0.000 0.997 437 Q CA -0.313 55.432 55.803 -0.097 0.000 0.828 437 Q CB 2.541 31.264 28.738 -0.025 0.000 1.443 437 Q HN 1.278 nan 8.270 nan 0.000 0.390 438 A N 1.128 123.927 122.820 -0.034 0.000 2.549 438 A HA 0.811 5.131 4.320 0.000 0.000 0.297 438 A C -1.437 176.160 177.584 0.022 0.000 1.061 438 A CA -0.067 51.981 52.037 0.018 0.000 0.690 438 A CB 1.403 20.418 19.000 0.025 0.000 1.287 438 A HN 1.237 nan 8.150 nan 0.000 0.402 439 V N -0.728 119.217 119.914 0.051 0.000 2.709 439 V HA 1.041 5.161 4.120 0.000 0.000 0.308 439 V C 0.137 176.267 176.094 0.060 0.000 1.062 439 V CA 0.233 62.565 62.300 0.054 0.000 0.901 439 V CB 0.868 32.736 31.823 0.075 0.000 1.003 439 V HN 2.763 nan 8.190 nan 0.000 0.425 440 G N 2.571 111.403 108.800 0.052 0.000 2.359 440 G HA2 0.185 4.145 3.960 0.000 0.000 0.303 440 G HA3 0.185 4.145 3.960 0.000 0.000 0.303 440 G C 0.231 175.166 174.900 0.058 0.000 1.293 440 G CA -0.062 45.073 45.100 0.058 0.000 0.964 440 G HN 1.217 nan 8.290 nan 0.000 0.531 441 S N -0.611 115.128 115.700 0.064 0.000 2.387 441 S HA 0.002 4.472 4.470 0.000 0.000 0.230 441 S C 1.895 176.567 174.600 0.121 0.000 1.035 441 S CA 2.240 60.485 58.200 0.075 0.000 1.014 441 S CB -0.156 63.084 63.200 0.067 0.000 0.836 441 S HN 1.857 nan 8.310 nan 0.000 0.466 442 G N 0.581 109.470 108.800 0.149 0.000 3.993 442 G HA2 0.317 4.277 3.960 0.000 0.000 0.294 442 G HA3 0.317 4.277 3.960 0.000 0.000 0.294 442 G C 0.960 175.988 174.900 0.214 0.000 1.043 442 G CA 0.392 45.663 45.100 0.286 0.000 0.839 442 G HN 0.485 nan 8.290 nan 0.000 0.516 443 S N 0.275 116.033 115.700 0.097 0.000 2.382 443 S HA -0.084 4.386 4.470 0.000 0.000 0.228 443 S C 2.192 176.794 174.600 0.004 0.000 1.027 443 S CA 0.465 58.697 58.200 0.055 0.000 0.991 443 S CB -0.276 62.938 63.200 0.023 0.000 0.823 443 S HN 0.167 nan 8.310 nan 0.000 0.469 444 L N 0.254 121.426 121.223 -0.085 0.000 2.051 444 L HA -0.109 4.231 4.340 0.000 0.000 0.214 444 L C 2.183 178.916 176.870 -0.228 0.000 1.076 444 L CA 2.012 56.716 54.840 -0.226 0.000 0.758 444 L CB -1.197 40.622 42.059 -0.401 0.000 0.890 444 L HN 0.321 nan 8.230 nan 0.000 0.433 445 F N -0.273 119.684 119.950 0.012 0.000 2.098 445 F HA -0.052 4.475 4.527 0.000 0.000 0.294 445 F C 2.635 178.459 175.800 0.040 0.000 1.107 445 F CA 1.098 59.112 58.000 0.022 0.000 1.234 445 F CB -1.252 37.756 39.000 0.014 0.000 1.002 445 F HN 0.108 nan 8.300 nan 0.000 0.472 446 A N 0.772 123.733 122.820 0.235 0.000 1.859 446 A HA -0.278 4.042 4.320 0.000 0.000 0.218 446 A C 2.268 179.942 177.584 0.150 0.000 1.209 446 A CA 2.237 54.376 52.037 0.170 0.000 0.639 446 A CB -0.921 18.163 19.000 0.140 0.000 0.835 446 A HN 0.328 nan 8.150 nan 0.000 0.450 447 K N -0.653 119.791 120.400 0.074 0.000 2.127 447 K HA -0.170 4.150 4.320 0.000 0.000 0.208 447 K C 2.334 179.002 176.600 0.113 0.000 1.047 447 K CA 1.580 57.868 56.287 0.002 0.000 0.927 447 K CB -0.302 32.106 32.500 -0.153 0.000 0.716 447 K HN 0.470 nan 8.250 nan 0.000 0.450 448 S N 0.284 116.041 115.700 0.096 0.000 2.446 448 S HA -0.069 4.401 4.470 0.000 0.000 0.225 448 S C 2.035 176.727 174.600 0.153 0.000 1.016 448 S CA 1.256 59.522 58.200 0.109 0.000 0.943 448 S CB 0.005 63.241 63.200 0.060 0.000 0.786 448 S HN 0.423 nan 8.310 nan 0.000 0.508 449 S N 1.017 116.820 115.700 0.172 0.000 2.371 449 S HA 0.045 4.515 4.470 0.000 0.000 0.219 449 S C 2.005 176.705 174.600 0.167 0.000 1.040 449 S CA 0.847 59.143 58.200 0.160 0.000 0.958 449 S CB -0.698 62.599 63.200 0.160 0.000 0.860 449 S HN 0.545 nan 8.310 nan 0.000 0.487 450 M N 1.398 121.122 119.600 0.207 0.000 2.331 450 M HA -0.144 4.336 4.480 0.000 0.000 0.260 450 M C 2.119 178.489 176.300 0.117 0.000 1.072 450 M CA 1.562 56.986 55.300 0.207 0.000 1.065 450 M CB -0.224 32.579 32.600 0.338 0.000 1.392 450 M HN 0.473 nan 8.290 nan 0.000 0.427 451 K N 0.051 120.605 120.400 0.256 0.000 2.057 451 K HA -0.181 4.139 4.320 0.000 0.000 0.207 451 K C 1.721 178.359 176.600 0.064 0.000 1.049 451 K CA 1.198 57.591 56.287 0.176 0.000 0.931 451 K CB 0.133 32.791 32.500 0.264 0.000 0.714 451 K HN 0.206 nan 8.250 nan 0.000 0.440 452 K N 0.701 121.154 120.400 0.088 0.000 2.062 452 K HA -0.038 4.282 4.320 0.000 0.000 0.205 452 K C 1.821 178.455 176.600 0.057 0.000 1.051 452 K CA 0.987 57.314 56.287 0.068 0.000 0.941 452 K CB -0.111 32.432 32.500 0.071 0.000 0.719 452 K HN 0.258 nan 8.250 nan 0.000 0.440 453 L N 0.308 121.572 121.223 0.069 0.000 2.645 453 L HA 0.073 4.413 4.340 0.000 0.000 0.234 453 L C 1.597 178.514 176.870 0.080 0.000 1.165 453 L CA -0.084 54.794 54.840 0.063 0.000 0.944 453 L CB -0.347 41.758 42.059 0.076 0.000 1.149 453 L HN -0.007 nan 8.230 nan 0.000 0.446 454 Y N 1.100 121.330 120.300 -0.118 0.000 2.314 454 Y HA -0.167 4.383 4.550 0.000 0.000 0.294 454 Y C 2.783 178.626 175.900 -0.095 0.000 1.119 454 Y CA 0.741 58.741 58.100 -0.166 0.000 1.179 454 Y CB -0.085 38.161 38.460 -0.357 0.000 1.025 454 Y HN 0.311 nan 8.280 nan 0.000 0.541 455 S N -0.123 115.514 115.700 -0.104 0.000 2.392 455 S HA -0.330 4.140 4.470 0.000 0.000 0.232 455 S C 1.740 176.239 174.600 -0.168 0.000 1.041 455 S CA 1.749 59.859 58.200 -0.151 0.000 1.026 455 S CB -0.807 62.357 63.200 -0.060 0.000 0.845 455 S HN 0.665 nan 8.310 nan 0.000 0.465 456 Q N 0.705 120.439 119.800 -0.110 0.000 2.439 456 Q HA 0.093 4.434 4.340 0.000 0.000 0.211 456 Q C -0.055 175.878 176.000 -0.112 0.000 0.978 456 Q CA 0.458 56.210 55.803 -0.085 0.000 0.897 456 Q CB -0.348 28.366 28.738 -0.039 0.000 0.956 456 Q HN 0.448 nan 8.270 nan 0.000 0.483 457 V N 0.744 120.540 119.914 -0.197 0.000 2.470 457 V HA -0.009 4.111 4.120 0.000 0.000 0.276 457 V C 0.806 176.809 176.094 -0.152 0.000 1.040 457 V CA 0.702 62.897 62.300 -0.175 0.000 1.008 457 V CB 1.329 33.003 31.823 -0.248 0.000 0.990 457 V HN 0.186 nan 8.190 nan 0.000 0.477 458 T N 2.421 116.926 114.554 -0.082 0.000 3.115 458 T HA 0.153 4.503 4.350 0.000 0.000 0.256 458 T C 0.170 174.866 174.700 -0.007 0.000 0.970 458 T CA 0.424 62.494 62.100 -0.051 0.000 1.010 458 T CB 0.359 69.195 68.868 -0.054 0.000 1.151 458 T HN 0.934 nan 8.240 nan 0.000 0.479 459 D N -1.109 119.254 120.400 -0.063 0.000 2.768 459 D HA 0.304 4.944 4.640 0.000 0.000 0.327 459 D C 1.258 177.255 176.300 -0.505 0.000 1.302 459 D CA -0.010 53.922 54.000 -0.113 0.000 0.897 459 D CB 0.739 41.495 40.800 -0.074 0.000 1.420 459 D HN 0.104 nan 8.370 nan 0.000 0.494 460 G N 0.464 108.813 108.800 -0.752 0.000 2.777 460 G HA2 -0.388 3.573 3.960 0.000 0.000 0.217 460 G HA3 -0.388 3.573 3.960 0.000 0.000 0.217 460 G C 1.037 175.646 174.900 -0.486 0.000 1.295 460 G CA 2.033 46.566 45.100 -0.945 0.000 0.800 460 G HN 0.678 nan 8.290 nan 0.000 0.637 461 D N -0.520 119.722 120.400 -0.264 0.000 2.158 461 D HA -0.141 4.499 4.640 0.000 0.000 0.197 461 D C 2.647 178.861 176.300 -0.144 0.000 0.995 461 D CA 1.657 55.559 54.000 -0.162 0.000 0.846 461 D CB -0.275 40.458 40.800 -0.111 0.000 0.941 461 D HN 0.257 nan 8.370 nan 0.000 0.456 462 S N -1.105 114.500 115.700 -0.158 0.000 2.351 462 S HA -0.135 4.335 4.470 0.000 0.000 0.220 462 S C 2.235 176.779 174.600 -0.093 0.000 1.035 462 S CA 2.014 60.146 58.200 -0.113 0.000 1.031 462 S CB -0.985 62.152 63.200 -0.106 0.000 0.928 462 S HN 0.396 nan 8.310 nan 0.000 0.433 463 G N 1.627 110.349 108.800 -0.130 0.000 2.446 463 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 463 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 463 G C 1.523 176.424 174.900 0.002 0.000 1.168 463 G CA 1.010 46.095 45.100 -0.024 0.000 0.771 463 G HN 0.535 nan 8.290 nan 0.000 0.551 464 L N 1.045 122.232 121.223 -0.060 0.000 2.081 464 L HA -0.190 4.150 4.340 0.000 0.000 0.212 464 L C 3.189 180.063 176.870 0.006 0.000 1.080 464 L CA 2.335 57.166 54.840 -0.015 0.000 0.754 464 L CB -0.235 41.794 42.059 -0.050 0.000 0.893 464 L HN 0.461 nan 8.230 nan 0.000 0.433 465 R N -1.155 119.337 120.500 -0.014 0.000 2.096 465 R HA -0.127 4.213 4.340 0.000 0.000 0.235 465 R C 1.811 178.129 176.300 0.030 0.000 1.127 465 R CA 1.855 57.953 56.100 -0.003 0.000 0.968 465 R CB -1.064 29.222 30.300 -0.023 0.000 0.861 465 R HN 0.250 nan 8.270 nan 0.000 0.440 466 V N 1.592 121.534 119.914 0.047 0.000 2.427 466 V HA -0.160 3.960 4.120 0.000 0.000 0.248 466 V C 2.758 178.918 176.094 0.110 0.000 1.051 466 V CA 1.736 64.086 62.300 0.083 0.000 1.048 466 V CB -0.719 31.170 31.823 0.110 0.000 0.666 466 V HN 0.584 nan 8.190 nan 0.000 0.456 467 A N 0.282 123.168 122.820 0.110 0.000 1.851 467 A HA -0.177 4.143 4.320 0.000 0.000 0.216 467 A C 2.372 180.024 177.584 0.113 0.000 1.195 467 A CA 2.230 54.339 52.037 0.121 0.000 0.622 467 A CB -0.887 18.182 19.000 0.115 0.000 0.831 467 A HN 0.322 nan 8.150 nan 0.000 0.444 468 V N 0.167 120.137 119.914 0.093 0.000 2.568 468 V HA -0.265 3.855 4.120 0.000 0.000 0.253 468 V C 2.456 178.628 176.094 0.131 0.000 1.072 468 V CA 2.350 64.712 62.300 0.102 0.000 1.084 468 V CB -0.769 31.096 31.823 0.070 0.000 0.676 468 V HN 0.767 nan 8.190 nan 0.000 0.469 469 E N -0.004 120.263 120.200 0.113 0.000 2.112 469 E HA -0.118 4.232 4.350 0.000 0.000 0.190 469 E C 2.262 178.974 176.600 0.186 0.000 0.979 469 E CA 0.978 57.459 56.400 0.134 0.000 0.814 469 E CB -0.154 29.597 29.700 0.084 0.000 0.762 469 E HN 0.575 nan 8.360 nan 0.000 0.460 470 A N 1.308 124.224 122.820 0.160 0.000 1.858 470 A HA -0.160 4.160 4.320 0.000 0.000 0.216 470 A C 2.180 179.857 177.584 0.154 0.000 1.190 470 A CA 1.138 53.272 52.037 0.163 0.000 0.617 470 A CB -0.825 18.271 19.000 0.161 0.000 0.827 470 A HN 0.305 nan 8.150 nan 0.000 0.443 471 L N -1.922 119.389 121.223 0.146 0.000 2.081 471 L HA -0.261 4.079 4.340 0.000 0.000 0.212 471 L C 2.620 179.563 176.870 0.122 0.000 1.080 471 L CA 2.138 57.053 54.840 0.125 0.000 0.754 471 L CB -0.740 41.392 42.059 0.123 0.000 0.893 471 L HN 0.651 nan 8.230 nan 0.000 0.433 472 Y N 0.943 121.275 120.300 0.054 0.000 2.163 472 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 472 Y C 2.421 178.333 175.900 0.020 0.000 1.136 472 Y CA 1.693 59.816 58.100 0.037 0.000 1.147 472 Y CB -0.124 38.362 38.460 0.044 0.000 0.987 472 Y HN 0.156 nan 8.280 nan 0.000 0.509 473 D N 0.176 120.652 120.400 0.125 0.000 2.144 473 D HA -0.182 4.458 4.640 0.000 0.000 0.199 473 D C 2.199 178.460 176.300 -0.065 0.000 0.984 473 D CA 1.321 55.345 54.000 0.041 0.000 0.834 473 D CB -0.393 40.490 40.800 0.137 0.000 0.955 473 D HN 0.506 nan 8.370 nan 0.000 0.465 474 A N 1.376 124.194 122.820 -0.004 0.000 1.828 474 A HA -0.081 4.239 4.320 0.000 0.000 0.215 474 A C 2.355 179.840 177.584 -0.165 0.000 1.203 474 A CA 2.435 54.467 52.037 -0.008 0.000 0.614 474 A CB -1.047 18.003 19.000 0.083 0.000 0.844 474 A HN 0.223 nan 8.150 nan 0.000 0.445 475 A N -0.697 122.034 122.820 -0.148 0.000 2.139 475 A HA -0.217 4.103 4.320 0.000 0.000 0.221 475 A C 1.660 179.077 177.584 -0.279 0.000 1.159 475 A CA 2.226 54.151 52.037 -0.186 0.000 0.662 475 A CB -0.756 18.149 19.000 -0.160 0.000 0.796 475 A HN 0.579 nan 8.150 nan 0.000 0.463 476 D N -1.369 118.812 120.400 -0.364 0.000 2.347 476 D HA -0.028 4.612 4.640 0.000 0.000 0.215 476 D C 0.923 177.018 176.300 -0.343 0.000 0.976 476 D CA 1.042 54.821 54.000 -0.369 0.000 0.884 476 D CB 0.142 40.706 40.800 -0.393 0.000 0.915 476 D HN 0.403 nan 8.370 nan 0.000 0.526 477 D N -1.122 118.990 120.400 -0.481 0.000 2.415 477 D HA 0.017 4.657 4.640 0.000 0.000 0.269 477 D C -0.420 175.496 176.300 -0.641 0.000 1.099 477 D CA 0.030 53.602 54.000 -0.713 0.000 0.865 477 D CB 0.408 40.353 40.800 -1.424 0.000 1.359 477 D HN 0.095 nan 8.370 nan 0.000 0.506 478 D N 0.701 120.824 120.400 -0.463 0.000 2.443 478 D HA 0.080 4.720 4.640 0.000 0.000 0.221 478 D C 1.324 177.566 176.300 -0.096 0.000 1.097 478 D CA -0.148 53.765 54.000 -0.145 0.000 0.865 478 D CB 1.025 41.846 40.800 0.034 0.000 1.034 478 D HN -0.163 nan 8.370 nan 0.000 0.511 479 S N 2.531 118.188 115.700 -0.071 0.000 2.493 479 S HA -0.154 4.316 4.470 0.000 0.000 0.243 479 S C 1.543 176.123 174.600 -0.033 0.000 0.991 479 S CA 0.676 58.842 58.200 -0.057 0.000 0.957 479 S CB -0.069 63.107 63.200 -0.040 0.000 0.756 479 S HN 0.419 nan 8.310 nan 0.000 0.521 480 A N -0.015 122.797 122.820 -0.013 0.000 2.387 480 A HA 0.424 4.744 4.320 0.000 0.000 0.234 480 A C 1.801 179.387 177.584 0.002 0.000 1.253 480 A CA 0.343 52.380 52.037 0.000 0.000 0.894 480 A CB -0.255 18.755 19.000 0.017 0.000 0.963 480 A HN 0.486 nan 8.150 nan 0.000 0.508 481 T N -0.630 113.917 114.554 -0.011 0.000 3.045 481 T HA 0.401 4.751 4.350 0.000 0.000 0.239 481 T C 1.024 175.712 174.700 -0.021 0.000 1.008 481 T CA 0.979 63.076 62.100 -0.006 0.000 1.143 481 T CB -0.089 68.779 68.868 -0.001 0.000 0.894 481 T HN 1.451 nan 8.240 nan 0.000 0.451 482 G N 1.530 110.301 108.800 -0.048 0.000 3.273 482 G HA2 0.134 4.094 3.960 0.000 0.000 0.325 482 G HA3 0.134 4.094 3.960 0.000 0.000 0.325 482 G C 0.221 175.094 174.900 -0.045 0.000 0.960 482 G CA -0.350 44.719 45.100 -0.051 0.000 0.808 482 G HN 0.645 nan 8.290 nan 0.000 0.387 483 G N 2.360 111.120 108.800 -0.067 0.000 2.494 483 G HA2 0.776 4.736 3.960 0.000 0.000 0.270 483 G HA3 0.776 4.736 3.960 0.000 0.000 0.270 483 G C -2.055 172.843 174.900 -0.004 0.000 1.423 483 G CA -0.693 44.392 45.100 -0.025 0.000 1.055 483 G HN 0.641 nan 8.290 nan 0.000 0.536 484 P HA 0.211 nan 4.420 nan 0.000 0.276 484 P C -1.125 176.056 177.300 -0.198 0.000 1.253 484 P CA -0.134 62.929 63.100 -0.061 0.000 0.766 484 P CB 1.105 32.913 31.700 0.180 0.000 0.845 485 D N 3.133 123.305 120.400 -0.381 0.000 2.428 485 D HA 0.131 4.771 4.640 0.000 0.000 0.221 485 D C 0.900 176.978 176.300 -0.371 0.000 1.123 485 D CA -0.135 53.694 54.000 -0.284 0.000 0.869 485 D CB 0.282 40.956 40.800 -0.210 0.000 1.032 485 D HN 0.152 nan 8.370 nan 0.000 0.506 486 L N 2.903 124.006 121.223 -0.200 0.000 2.023 486 L HA -0.115 4.225 4.340 0.000 0.000 0.205 486 L C 2.441 179.277 176.870 -0.055 0.000 1.073 486 L CA 0.484 55.271 54.840 -0.088 0.000 0.745 486 L CB -0.547 41.530 42.059 0.031 0.000 0.900 486 L HN 0.297 nan 8.230 nan 0.000 0.435 487 V N -0.144 119.744 119.914 -0.044 0.000 2.428 487 V HA -0.351 3.769 4.120 0.000 0.000 0.255 487 V C 2.459 178.533 176.094 -0.033 0.000 1.080 487 V CA 2.200 64.483 62.300 -0.028 0.000 1.083 487 V CB -0.814 30.992 31.823 -0.027 0.000 0.665 487 V HN 0.456 nan 8.190 nan 0.000 0.461 488 R N -0.715 119.746 120.500 -0.065 0.000 2.344 488 R HA 0.309 4.649 4.340 0.000 0.000 0.209 488 R C 1.342 177.605 176.300 -0.061 0.000 0.886 488 R CA 0.691 56.757 56.100 -0.057 0.000 1.040 488 R CB 0.892 31.153 30.300 -0.066 0.000 1.114 488 R HN 0.583 nan 8.270 nan 0.000 0.547 489 G N 1.854 110.587 108.800 -0.111 0.000 2.248 489 G HA2 -0.169 3.791 3.960 0.000 0.000 0.263 489 G HA3 -0.169 3.791 3.960 0.000 0.000 0.263 489 G C -0.350 174.476 174.900 -0.125 0.000 1.082 489 G CA -0.136 44.934 45.100 -0.050 0.000 0.863 489 G HN 0.144 nan 8.290 nan 0.000 0.495 490 I N 0.074 120.396 120.570 -0.413 0.000 2.389 490 I HA 0.635 4.806 4.170 0.000 0.000 0.288 490 I C -0.285 175.508 176.117 -0.541 0.000 0.999 490 I CA -0.857 60.266 61.300 -0.294 0.000 1.129 490 I CB 1.054 38.950 38.000 -0.172 0.000 1.288 490 I HN 0.028 nan 8.210 nan 0.000 0.444 491 F N 5.870 125.826 119.950 0.011 0.000 2.563 491 F HA 0.539 5.066 4.527 0.000 0.000 0.316 491 F C -2.095 173.713 175.800 0.013 0.000 1.076 491 F CA -2.336 55.675 58.000 0.017 0.000 0.921 491 F CB 1.444 40.453 39.000 0.014 0.000 1.209 491 F HN 0.235 nan 8.300 nan 0.000 0.462 492 P HA 0.050 nan 4.420 nan 0.000 0.266 492 P C -0.285 177.074 177.300 0.098 0.000 1.193 492 P CA -0.052 63.118 63.100 0.117 0.000 0.770 492 P CB 0.291 32.064 31.700 0.121 0.000 0.836 493 T N -0.491 114.094 114.554 0.050 0.000 2.918 493 T HA 0.741 5.091 4.350 0.000 0.000 0.283 493 T C -0.292 174.424 174.700 0.028 0.000 1.001 493 T CA -0.685 61.430 62.100 0.025 0.000 1.041 493 T CB 1.226 70.080 68.868 -0.023 0.000 1.028 493 T HN 0.475 nan 8.240 nan 0.000 0.511 494 A N 1.141 123.974 122.820 0.022 0.000 2.556 494 A HA 0.774 5.094 4.320 0.000 0.000 0.294 494 A C -1.178 176.424 177.584 0.030 0.000 1.091 494 A CA -0.829 51.229 52.037 0.035 0.000 0.704 494 A CB 1.903 20.928 19.000 0.041 0.000 1.300 494 A HN 0.924 nan 8.150 nan 0.000 0.406 495 V N 1.734 121.678 119.914 0.050 0.000 2.760 495 V HA 0.500 4.620 4.120 0.000 0.000 0.309 495 V C -0.774 175.369 176.094 0.081 0.000 1.077 495 V CA -0.236 62.096 62.300 0.053 0.000 0.910 495 V CB 1.785 33.641 31.823 0.055 0.000 1.008 495 V HN 0.768 nan 8.190 nan 0.000 0.424 496 I N 4.960 125.575 120.570 0.076 0.000 2.603 496 I HA 0.605 4.775 4.170 0.000 0.000 0.300 496 I C -0.906 175.268 176.117 0.095 0.000 1.017 496 I CA -0.738 60.635 61.300 0.122 0.000 1.098 496 I CB 2.151 40.224 38.000 0.123 0.000 1.279 496 I HN 0.416 nan 8.210 nan 0.000 0.437 497 I N 4.096 124.742 120.570 0.127 0.000 2.499 497 I HA 0.389 4.559 4.170 0.000 0.000 0.288 497 I C -1.301 174.815 176.117 -0.001 0.000 1.048 497 I CA -0.544 60.795 61.300 0.064 0.000 1.062 497 I CB 1.809 39.888 38.000 0.133 0.000 1.238 497 I HN 0.569 nan 8.210 nan 0.000 0.426 498 D N 4.563 124.855 120.400 -0.180 0.000 2.732 498 D HA 0.486 5.126 4.640 0.000 0.000 0.292 498 D C 0.836 176.640 176.300 -0.827 0.000 1.135 498 D CA -0.643 53.088 54.000 -0.449 0.000 1.071 498 D CB 1.060 41.787 40.800 -0.122 0.000 1.457 498 D HN 0.391 nan 8.370 nan 0.000 0.547 499 A N -0.279 122.020 122.820 -0.867 0.000 2.042 499 A HA -0.226 4.094 4.320 0.000 0.000 0.222 499 A C 1.460 178.999 177.584 -0.075 0.000 1.167 499 A CA 2.027 53.763 52.037 -0.502 0.000 0.649 499 A CB -0.833 18.089 19.000 -0.130 0.000 0.809 499 A HN 0.550 nan 8.150 nan 0.000 0.457 500 D N -1.313 119.027 120.400 -0.100 0.000 2.194 500 D HA 0.312 4.952 4.640 0.000 0.000 0.204 500 D C 1.179 177.404 176.300 -0.125 0.000 0.964 500 D CA 1.551 55.521 54.000 -0.051 0.000 0.846 500 D CB 0.219 40.986 40.800 -0.056 0.000 0.962 500 D HN 0.614 nan 8.370 nan 0.000 0.490 501 G N -0.867 107.797 108.800 -0.227 0.000 2.350 501 G HA2 0.403 4.363 3.960 0.000 0.000 0.282 501 G HA3 0.403 4.363 3.960 0.000 0.000 0.282 501 G C -1.700 173.032 174.900 -0.281 0.000 1.314 501 G CA -0.229 44.579 45.100 -0.486 0.000 0.915 501 G HN 0.257 nan 8.290 nan 0.000 0.499 502 A N -0.756 121.911 122.820 -0.255 0.000 2.303 502 A HA 0.866 5.186 4.320 0.000 0.000 0.320 502 A C -0.452 177.088 177.584 -0.073 0.000 1.192 502 A CA -0.522 51.453 52.037 -0.103 0.000 0.821 502 A CB 1.576 20.543 19.000 -0.055 0.000 1.188 502 A HN 1.755 nan 8.150 nan 0.000 0.492 503 V N 2.249 122.143 119.914 -0.034 0.000 2.925 503 V HA 0.292 4.412 4.120 0.000 0.000 0.311 503 V C -0.798 175.293 176.094 -0.005 0.000 1.104 503 V CA -1.042 61.243 62.300 -0.025 0.000 0.954 503 V CB 2.222 34.026 31.823 -0.031 0.000 1.022 503 V HN 0.915 nan 8.190 nan 0.000 0.427 504 D N 2.118 122.514 120.400 -0.006 0.000 2.417 504 D HA 0.166 4.806 4.640 0.000 0.000 0.250 504 D C -0.149 176.148 176.300 -0.005 0.000 1.166 504 D CA 0.211 54.209 54.000 -0.003 0.000 0.881 504 D CB 1.845 42.641 40.800 -0.007 0.000 1.164 504 D HN 0.228 nan 8.370 nan 0.000 0.467 505 V N 5.365 125.279 119.914 -0.000 0.000 2.470 505 V HA 0.118 4.238 4.120 0.000 0.000 0.276 505 V C -1.866 174.220 176.094 -0.013 0.000 1.040 505 V CA -1.262 61.034 62.300 -0.008 0.000 1.008 505 V CB 0.729 32.550 31.823 -0.003 0.000 0.990 505 V HN 0.378 nan 8.190 nan 0.000 0.477 506 P HA 0.150 nan 4.420 nan 0.000 0.276 506 P C 0.891 178.169 177.300 -0.037 0.000 1.230 506 P CA -0.400 62.685 63.100 -0.024 0.000 0.776 506 P CB 0.513 32.197 31.700 -0.028 0.000 0.888 507 E N 1.020 121.204 120.200 -0.028 0.000 2.219 507 E HA -0.221 4.129 4.350 0.000 0.000 0.198 507 E C 1.032 177.544 176.600 -0.146 0.000 0.998 507 E CA 1.500 57.870 56.400 -0.049 0.000 0.818 507 E CB -0.682 29.032 29.700 0.023 0.000 0.741 507 E HN 0.302 nan 8.360 nan 0.000 0.477 508 S N 1.518 117.152 115.700 -0.110 0.000 2.369 508 S HA -0.272 4.198 4.470 0.000 0.000 0.225 508 S C 1.988 176.495 174.600 -0.154 0.000 1.043 508 S CA 1.690 59.813 58.200 -0.129 0.000 1.074 508 S CB -0.448 62.705 63.200 -0.078 0.000 0.962 508 S HN 0.322 nan 8.310 nan 0.000 0.433 509 R N 0.724 121.155 120.500 -0.114 0.000 2.189 509 R HA 0.102 4.442 4.340 0.000 0.000 0.223 509 R C 2.048 178.272 176.300 -0.128 0.000 1.092 509 R CA 0.760 56.795 56.100 -0.107 0.000 0.989 509 R CB -0.271 29.984 30.300 -0.076 0.000 0.876 509 R HN 0.459 nan 8.270 nan 0.000 0.457 510 I N -0.060 120.422 120.570 -0.147 0.000 2.235 510 I HA -0.142 4.028 4.170 0.000 0.000 0.241 510 I C 2.499 178.429 176.117 -0.312 0.000 1.085 510 I CA 1.044 62.253 61.300 -0.151 0.000 1.378 510 I CB -0.455 37.499 38.000 -0.076 0.000 1.076 510 I HN 0.183 nan 8.210 nan 0.000 0.415 511 A N 0.558 123.001 122.820 -0.629 0.000 1.917 511 A HA -0.301 4.019 4.320 0.000 0.000 0.219 511 A C 2.321 179.573 177.584 -0.554 0.000 1.182 511 A CA 2.213 53.507 52.037 -1.238 0.000 0.633 511 A CB -0.798 17.379 19.000 -1.372 0.000 0.819 511 A HN 0.532 nan 8.150 nan 0.000 0.448 512 E N -0.305 119.695 120.200 -0.333 0.000 2.023 512 E HA -0.210 4.140 4.350 0.000 0.000 0.196 512 E C 2.020 178.535 176.600 -0.142 0.000 1.003 512 E CA 1.351 57.640 56.400 -0.185 0.000 0.809 512 E CB -0.273 29.343 29.700 -0.140 0.000 0.755 512 E HN 0.587 nan 8.360 nan 0.000 0.449 513 L N 0.455 121.597 121.223 -0.134 0.000 2.043 513 L HA -0.254 4.086 4.340 0.000 0.000 0.212 513 L C 2.641 179.463 176.870 -0.080 0.000 1.075 513 L CA 1.346 56.130 54.840 -0.092 0.000 0.752 513 L CB -0.425 41.591 42.059 -0.073 0.000 0.891 513 L HN 0.284 nan 8.230 nan 0.000 0.432 514 A N -0.078 122.695 122.820 -0.079 0.000 1.865 514 A HA -0.250 4.070 4.320 0.000 0.000 0.217 514 A C 2.306 179.868 177.584 -0.037 0.000 1.191 514 A CA 1.800 53.836 52.037 -0.002 0.000 0.623 514 A CB -0.564 18.541 19.000 0.175 0.000 0.826 514 A HN 0.371 nan 8.150 nan 0.000 0.444 515 R N -0.564 119.918 120.500 -0.030 0.000 2.096 515 R HA -0.095 4.245 4.340 0.000 0.000 0.235 515 R C 2.483 178.746 176.300 -0.062 0.000 1.127 515 R CA 1.081 57.165 56.100 -0.026 0.000 0.968 515 R CB -0.605 29.686 30.300 -0.015 0.000 0.861 515 R HN 0.541 nan 8.270 nan 0.000 0.440 516 A N 2.131 124.907 122.820 -0.072 0.000 1.869 516 A HA -0.206 4.114 4.320 0.000 0.000 0.218 516 A C 2.132 179.657 177.584 -0.098 0.000 1.203 516 A CA 1.671 53.664 52.037 -0.073 0.000 0.638 516 A CB -0.516 18.443 19.000 -0.068 0.000 0.831 516 A HN 0.132 nan 8.150 nan 0.000 0.450 517 I N -0.084 120.403 120.570 -0.140 0.000 2.226 517 I HA -0.229 3.941 4.170 0.000 0.000 0.245 517 I C 2.450 178.384 176.117 -0.305 0.000 1.100 517 I CA 1.344 62.511 61.300 -0.222 0.000 1.374 517 I CB -1.525 36.295 38.000 -0.301 0.000 1.057 517 I HN 0.328 nan 8.210 nan 0.000 0.413 518 I N 0.982 121.371 120.570 -0.302 0.000 2.179 518 I HA -0.255 3.915 4.170 0.000 0.000 0.242 518 I C 2.565 178.620 176.117 -0.104 0.000 1.088 518 I CA 1.429 62.590 61.300 -0.233 0.000 1.357 518 I CB -0.417 37.519 38.000 -0.107 0.000 1.051 518 I HN 0.222 nan 8.210 nan 0.000 0.409 519 E N 0.790 120.944 120.200 -0.076 0.000 2.047 519 E HA -0.191 4.159 4.350 0.000 0.000 0.191 519 E C 2.331 178.907 176.600 -0.040 0.000 0.987 519 E CA 1.747 58.122 56.400 -0.042 0.000 0.799 519 E CB -0.130 29.549 29.700 -0.034 0.000 0.752 519 E HN 0.517 nan 8.360 nan 0.000 0.449 520 S N 1.005 116.673 115.700 -0.054 0.000 2.387 520 S HA -0.209 4.261 4.470 0.000 0.000 0.230 520 S C 1.961 176.543 174.600 -0.030 0.000 1.035 520 S CA 1.024 59.199 58.200 -0.041 0.000 1.014 520 S CB -0.254 62.918 63.200 -0.047 0.000 0.836 520 S HN 0.138 nan 8.310 nan 0.000 0.466 521 R N 0.935 121.408 120.500 -0.043 0.000 2.115 521 R HA 0.165 4.505 4.340 0.000 0.000 0.226 521 R C 1.738 178.043 176.300 0.009 0.000 1.100 521 R CA 0.686 56.781 56.100 -0.009 0.000 0.980 521 R CB -0.383 29.917 30.300 -0.000 0.000 0.875 521 R HN 0.474 nan 8.270 nan 0.000 0.445 522 S N 0.000 115.700 115.700 -0.001 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.206 58.200 0.010 0.000 1.107 522 S CB 0.000 63.203 63.200 0.005 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517