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 2p15_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYXXX RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHRL 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.623 174.600 0.038 0.000 1.055 305 S CA 0.000 58.224 58.200 0.040 0.000 1.107 305 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 306 L N 1.271 122.510 121.223 0.026 0.000 2.083 306 L HA 0.558 4.904 4.340 0.008 0.000 0.209 306 L C 2.968 179.851 176.870 0.021 0.000 1.083 306 L CA 2.769 57.619 54.840 0.017 0.000 0.752 306 L CB -2.088 39.976 42.059 0.009 0.000 0.899 306 L HN 1.228 nan 8.230 nan 0.000 0.433 307 A N -0.639 122.204 122.820 0.039 0.000 1.908 307 A HA -0.106 4.219 4.320 0.008 0.000 0.218 307 A C 2.290 179.878 177.584 0.007 0.000 1.181 307 A CA 1.758 53.808 52.037 0.021 0.000 0.627 307 A CB -0.601 18.418 19.000 0.031 0.000 0.818 307 A HN 0.674 nan 8.150 nan 0.000 0.445 308 L N 0.377 121.618 121.223 0.029 0.000 2.552 308 L HA -0.050 4.295 4.340 0.008 0.000 0.227 308 L C 2.162 179.035 176.870 0.005 0.000 1.146 308 L CA 1.126 55.975 54.840 0.015 0.000 0.858 308 L CB -0.204 41.880 42.059 0.041 0.000 0.969 308 L HN 0.587 nan 8.230 nan 0.000 0.451 309 S N -1.391 114.311 115.700 0.004 0.000 2.539 309 S HA 0.216 4.691 4.470 0.008 0.000 0.221 309 S C 0.655 175.247 174.600 -0.014 0.000 0.987 309 S CA -0.495 57.703 58.200 -0.003 0.000 0.929 309 S CB -0.143 63.057 63.200 0.000 0.000 0.832 309 S HN 0.161 nan 8.310 nan 0.000 0.492 310 L N 3.620 124.832 121.223 -0.018 0.000 2.490 310 L HA 0.196 4.541 4.340 0.008 0.000 0.274 310 L C 1.213 178.056 176.870 -0.045 0.000 1.201 310 L CA -0.191 54.631 54.840 -0.030 0.000 0.869 310 L CB 0.308 42.348 42.059 -0.031 0.000 1.123 310 L HN 0.338 nan 8.230 nan 0.000 0.484 311 T N -0.207 114.312 114.554 -0.057 0.000 2.788 311 T HA 0.303 4.659 4.350 0.008 0.000 0.287 311 T C 1.259 175.880 174.700 -0.131 0.000 1.007 311 T CA -0.229 61.815 62.100 -0.094 0.000 1.005 311 T CB 1.379 70.190 68.868 -0.096 0.000 1.012 311 T HN 0.650 nan 8.240 nan 0.000 0.530 312 A N 1.214 123.898 122.820 -0.227 0.000 1.892 312 A HA -0.164 4.161 4.320 0.008 0.000 0.218 312 A C 2.071 179.542 177.584 -0.188 0.000 1.188 312 A CA 2.065 53.940 52.037 -0.269 0.000 0.631 312 A CB -1.192 17.450 19.000 -0.596 0.000 0.822 312 A HN 0.924 nan 8.150 nan 0.000 0.447 313 D N -0.592 119.689 120.400 -0.199 0.000 2.117 313 D HA -0.153 4.492 4.640 0.008 0.000 0.197 313 D C 2.213 178.485 176.300 -0.046 0.000 0.987 313 D CA 1.582 55.535 54.000 -0.077 0.000 0.829 313 D CB -0.479 40.295 40.800 -0.043 0.000 0.961 313 D HN 0.670 nan 8.370 nan 0.000 0.460 314 Q N -0.438 119.330 119.800 -0.053 0.000 2.124 314 Q HA -0.140 4.205 4.340 0.008 0.000 0.202 314 Q C 2.079 178.059 176.000 -0.032 0.000 0.977 314 Q CA 1.001 56.783 55.803 -0.034 0.000 0.850 314 Q CB -0.122 28.596 28.738 -0.033 0.000 0.901 314 Q HN 0.191 nan 8.270 nan 0.000 0.429 315 M N 0.157 119.730 119.600 -0.045 0.000 2.086 315 M HA -0.138 4.347 4.480 0.008 0.000 0.261 315 M C 1.933 178.215 176.300 -0.030 0.000 1.067 315 M CA 1.462 56.738 55.300 -0.040 0.000 1.116 315 M CB -0.285 32.286 32.600 -0.048 0.000 1.348 315 M HN 0.000 nan 8.290 nan 0.000 0.407 316 V N -0.321 119.578 119.914 -0.026 0.000 2.287 316 V HA -0.285 3.840 4.120 0.008 0.000 0.248 316 V C 2.372 178.465 176.094 -0.001 0.000 1.053 316 V CA 2.163 64.457 62.300 -0.012 0.000 1.027 316 V CB -1.131 30.692 31.823 0.000 0.000 0.646 316 V HN 0.565 nan 8.190 nan 0.000 0.447 317 S N 0.013 115.712 115.700 -0.001 0.000 2.356 317 S HA -0.188 4.287 4.470 0.008 0.000 0.223 317 S C 2.231 176.838 174.600 0.011 0.000 1.032 317 S CA 1.459 59.664 58.200 0.009 0.000 1.005 317 S CB -0.556 62.648 63.200 0.006 0.000 0.867 317 S HN 0.663 nan 8.310 nan 0.000 0.449 318 A N 1.616 124.435 122.820 -0.000 0.000 1.883 318 A HA -0.067 4.259 4.320 0.008 0.000 0.217 318 A C 2.147 179.734 177.584 0.005 0.000 1.186 318 A CA 1.349 53.384 52.037 -0.003 0.000 0.624 318 A CB -0.850 18.138 19.000 -0.020 0.000 0.822 318 A HN 0.454 nan 8.150 nan 0.000 0.444 319 L N -0.768 120.457 121.223 0.003 0.000 2.046 319 L HA -0.172 4.173 4.340 0.008 0.000 0.208 319 L C 2.620 179.531 176.870 0.069 0.000 1.077 319 L CA 1.042 55.900 54.840 0.030 0.000 0.747 319 L CB -0.605 41.457 42.059 0.004 0.000 0.896 319 L HN 0.377 nan 8.230 nan 0.000 0.432 320 L N -0.376 120.874 121.223 0.045 0.000 2.046 320 L HA -0.240 4.105 4.340 0.008 0.000 0.208 320 L C 2.219 179.135 176.870 0.077 0.000 1.077 320 L CA 1.170 56.045 54.840 0.059 0.000 0.747 320 L CB -0.590 41.497 42.059 0.046 0.000 0.896 320 L HN 0.296 nan 8.230 nan 0.000 0.432 321 D N 0.120 120.559 120.400 0.064 0.000 2.178 321 D HA -0.116 4.529 4.640 0.008 0.000 0.202 321 D C 2.131 178.486 176.300 0.093 0.000 0.974 321 D CA 1.309 55.349 54.000 0.067 0.000 0.841 321 D CB 0.028 40.855 40.800 0.046 0.000 0.953 321 D HN 0.288 nan 8.370 nan 0.000 0.478 322 A N 0.756 123.643 122.820 0.113 0.000 2.168 322 A HA -0.092 4.233 4.320 0.008 0.000 0.215 322 A C 1.010 178.783 177.584 0.315 0.000 1.152 322 A CA 0.419 52.564 52.037 0.179 0.000 0.716 322 A CB -0.120 18.951 19.000 0.119 0.000 0.794 322 A HN -0.031 nan 8.150 nan 0.000 0.465 323 E N 1.418 121.755 120.200 0.229 0.000 2.465 323 E HA 0.135 4.490 4.350 0.008 0.000 0.260 323 E C -2.110 174.569 176.600 0.132 0.000 0.980 323 E CA -1.254 55.247 56.400 0.168 0.000 0.927 323 E CB 0.378 30.147 29.700 0.115 0.000 0.934 323 E HN 0.366 nan 8.360 nan 0.000 0.459 324 P HA 0.254 nan 4.420 nan 0.000 0.276 324 P C -2.389 174.907 177.300 -0.005 0.000 1.252 324 P CA -1.192 61.943 63.100 0.057 0.000 0.802 324 P CB -0.289 31.419 31.700 0.012 0.000 1.035 325 P HA 0.311 nan 4.420 nan 0.000 0.274 325 P C -0.214 177.032 177.300 -0.090 0.000 1.246 325 P CA -0.221 62.828 63.100 -0.086 0.000 0.795 325 P CB 0.670 32.282 31.700 -0.146 0.000 1.006 326 I N 1.522 122.078 120.570 -0.023 0.000 2.337 326 I HA 0.159 4.334 4.170 0.008 0.000 0.291 326 I C 0.717 176.835 176.117 0.003 0.000 1.046 326 I CA -0.427 60.858 61.300 -0.024 0.000 1.324 326 I CB 0.167 38.157 38.000 -0.018 0.000 1.409 326 I HN 0.086 nan 8.210 nan 0.000 0.494 327 L N 6.315 127.528 121.223 -0.017 0.000 2.416 327 L HA 0.391 4.736 4.340 0.008 0.000 0.262 327 L C -0.625 176.287 176.870 0.071 0.000 1.093 327 L CA -0.719 54.163 54.840 0.068 0.000 0.801 327 L CB 0.723 42.807 42.059 0.041 0.000 1.191 327 L HN 0.369 nan 8.230 nan 0.000 0.459 328 Y N -0.158 120.162 120.300 0.033 0.000 2.453 328 Y HA 0.266 4.821 4.550 0.008 0.000 0.326 328 Y C 0.732 176.664 175.900 0.053 0.000 1.186 328 Y CA 0.005 58.135 58.100 0.050 0.000 1.200 328 Y CB 1.919 40.419 38.460 0.067 0.000 1.247 328 Y HN 0.516 nan 8.280 nan 0.000 0.482 329 S N 0.265 116.061 115.700 0.161 0.000 2.646 329 S HA 0.253 4.728 4.470 0.008 0.000 0.273 329 S C -0.629 174.058 174.600 0.144 0.000 1.168 329 S CA -0.707 57.560 58.200 0.113 0.000 1.013 329 S CB 0.331 63.568 63.200 0.061 0.000 1.098 329 S HN 0.605 nan 8.310 nan 0.000 0.544 330 E N 0.897 121.130 120.200 0.055 0.000 2.392 330 E HA 0.237 4.593 4.350 0.008 0.000 0.264 330 E C -0.553 176.050 176.600 0.005 0.000 1.024 330 E CA 0.298 56.671 56.400 -0.046 0.000 0.903 330 E CB 0.090 29.724 29.700 -0.110 0.000 0.963 330 E HN 0.468 nan 8.360 nan 0.000 0.432 336 P HA 0.654 nan 4.420 nan 0.000 0.287 336 P C -1.070 176.148 177.300 -0.136 0.000 1.307 336 P CA -0.615 62.362 63.100 -0.205 0.000 0.777 336 P CB 0.031 31.679 31.700 -0.087 0.000 0.883 337 F N 1.110 121.053 119.950 -0.011 0.000 2.563 337 F HA 0.224 4.755 4.527 0.008 0.000 0.363 337 F C 1.588 177.379 175.800 -0.015 0.000 1.123 337 F CA -0.056 57.935 58.000 -0.015 0.000 1.307 337 F CB 0.246 39.236 39.000 -0.016 0.000 1.115 337 F HN 0.331 nan 8.300 nan 0.000 0.592 338 S N 1.091 116.913 115.700 0.204 0.000 2.726 338 S HA 0.356 4.831 4.470 0.008 0.000 0.308 338 S C 0.908 175.543 174.600 0.058 0.000 1.115 338 S CA -0.588 57.671 58.200 0.098 0.000 0.965 338 S CB 1.538 64.775 63.200 0.060 0.000 1.145 338 S HN 0.714 nan 8.310 nan 0.000 0.532 339 E N 0.460 120.678 120.200 0.030 0.000 2.051 339 E HA -0.129 4.226 4.350 0.008 0.000 0.192 339 E C 2.102 178.697 176.600 -0.009 0.000 0.991 339 E CA 1.328 57.732 56.400 0.008 0.000 0.799 339 E CB -0.590 29.116 29.700 0.009 0.000 0.748 339 E HN 0.774 nan 8.360 nan 0.000 0.449 340 A N 0.760 123.578 122.820 -0.004 0.000 1.902 340 A HA -0.208 4.117 4.320 0.008 0.000 0.217 340 A C 2.352 179.926 177.584 -0.017 0.000 1.181 340 A CA 2.198 54.227 52.037 -0.013 0.000 0.623 340 A CB -0.785 18.210 19.000 -0.008 0.000 0.818 340 A HN 0.459 nan 8.150 nan 0.000 0.443 341 S N -1.171 114.531 115.700 0.004 0.000 2.371 341 S HA -0.149 4.326 4.470 0.008 0.000 0.224 341 S C 1.989 176.556 174.600 -0.054 0.000 1.029 341 S CA 1.748 59.957 58.200 0.014 0.000 0.978 341 S CB -0.437 62.818 63.200 0.092 0.000 0.833 341 S HN 0.388 nan 8.310 nan 0.000 0.466 342 M N 1.389 120.920 119.600 -0.115 0.000 2.099 342 M HA 0.168 4.653 4.480 0.008 0.000 0.262 342 M C 2.046 178.216 176.300 -0.216 0.000 1.067 342 M CA 1.583 56.708 55.300 -0.291 0.000 1.124 342 M CB -0.799 31.596 32.600 -0.342 0.000 1.353 342 M HN 0.213 nan 8.290 nan 0.000 0.410 343 M N -0.310 119.216 119.600 -0.122 0.000 2.159 343 M HA -0.028 4.458 4.480 0.008 0.000 0.263 343 M C 2.225 178.476 176.300 -0.083 0.000 1.063 343 M CA 1.623 56.870 55.300 -0.088 0.000 1.110 343 M CB -2.218 30.355 32.600 -0.045 0.000 1.374 343 M HN 0.474 nan 8.290 nan 0.000 0.411 344 G N 0.359 109.116 108.800 -0.072 0.000 2.459 344 G HA2 -0.193 3.772 3.960 0.008 0.000 0.217 344 G HA3 -0.193 3.772 3.960 0.008 0.000 0.217 344 G C 1.673 176.531 174.900 -0.070 0.000 1.183 344 G CA 0.656 45.722 45.100 -0.057 0.000 0.776 344 G HN 0.420 nan 8.290 nan 0.000 0.552 345 L N -0.086 121.074 121.223 -0.104 0.000 2.046 345 L HA -0.009 4.336 4.340 0.008 0.000 0.208 345 L C 2.940 179.733 176.870 -0.129 0.000 1.077 345 L CA 0.613 55.385 54.840 -0.112 0.000 0.747 345 L CB -0.403 41.560 42.059 -0.160 0.000 0.896 345 L HN 0.181 nan 8.230 nan 0.000 0.432 346 L N -0.578 120.529 121.223 -0.194 0.000 2.093 346 L HA -0.149 4.196 4.340 0.008 0.000 0.208 346 L C 2.799 179.627 176.870 -0.071 0.000 1.085 346 L CA 1.829 56.544 54.840 -0.208 0.000 0.755 346 L CB -0.918 40.947 42.059 -0.324 0.000 0.904 346 L HN 0.470 nan 8.230 nan 0.000 0.435 347 T N -3.829 110.697 114.554 -0.047 0.000 2.978 347 T HA -0.128 4.227 4.350 0.008 0.000 0.262 347 T C 1.750 176.451 174.700 0.002 0.000 1.063 347 T CA 0.862 62.962 62.100 0.000 0.000 1.140 347 T CB -0.368 68.499 68.868 -0.000 0.000 0.886 347 T HN 0.238 nan 8.240 nan 0.000 0.470 348 N N 1.245 119.938 118.700 -0.012 0.000 2.120 348 N HA -0.087 4.658 4.740 0.008 0.000 0.188 348 N C 1.932 177.455 175.510 0.022 0.000 1.024 348 N CA 1.230 54.281 53.050 0.000 0.000 0.852 348 N CB -0.411 38.072 38.487 -0.008 0.000 1.003 348 N HN 0.365 nan 8.380 nan 0.000 0.424 349 L N 1.535 122.770 121.223 0.022 0.000 1.994 349 L HA -0.000 4.345 4.340 0.008 0.000 0.208 349 L C 2.471 179.386 176.870 0.075 0.000 1.071 349 L CA 2.092 56.962 54.840 0.051 0.000 0.745 349 L CB -1.220 40.866 42.059 0.045 0.000 0.892 349 L HN 0.209 nan 8.230 nan 0.000 0.431 350 A N -0.719 122.150 122.820 0.082 0.000 1.917 350 A HA -0.332 3.993 4.320 0.008 0.000 0.219 350 A C 2.080 179.714 177.584 0.083 0.000 1.182 350 A CA 2.135 54.245 52.037 0.120 0.000 0.633 350 A CB -1.160 17.939 19.000 0.165 0.000 0.819 350 A HN 0.663 nan 8.150 nan 0.000 0.448 351 D N -1.129 119.296 120.400 0.042 0.000 2.117 351 D HA -0.143 4.502 4.640 0.008 0.000 0.198 351 D C 2.153 178.476 176.300 0.039 0.000 0.982 351 D CA 1.333 55.338 54.000 0.008 0.000 0.828 351 D CB -0.096 40.699 40.800 -0.008 0.000 0.967 351 D HN 0.432 nan 8.370 nan 0.000 0.464 352 R N -0.000 120.542 120.500 0.071 0.000 2.092 352 R HA -0.043 4.302 4.340 0.008 0.000 0.231 352 R C 2.340 178.759 176.300 0.198 0.000 1.119 352 R CA 1.254 57.425 56.100 0.119 0.000 0.970 352 R CB -0.132 30.246 30.300 0.130 0.000 0.864 352 R HN 0.381 nan 8.270 nan 0.000 0.440 353 E N 0.649 120.948 120.200 0.164 0.000 2.110 353 E HA -0.172 4.183 4.350 0.008 0.000 0.193 353 E C 2.041 178.742 176.600 0.168 0.000 0.988 353 E CA 0.863 57.370 56.400 0.177 0.000 0.804 353 E CB -0.059 29.712 29.700 0.119 0.000 0.745 353 E HN 0.291 nan 8.360 nan 0.000 0.458 354 L N 0.583 121.873 121.223 0.113 0.000 2.042 354 L HA -0.216 4.130 4.340 0.008 0.000 0.210 354 L C 2.471 179.383 176.870 0.069 0.000 1.076 354 L CA 0.840 55.727 54.840 0.079 0.000 0.749 354 L CB -0.452 41.598 42.059 -0.015 0.000 0.893 354 L HN 0.065 nan 8.230 nan 0.000 0.432 355 V N -0.906 119.031 119.914 0.039 0.000 2.332 355 V HA -0.335 3.790 4.120 0.008 0.000 0.248 355 V C 2.460 178.530 176.094 -0.039 0.000 1.055 355 V CA 1.784 64.067 62.300 -0.028 0.000 1.038 355 V CB -0.886 30.878 31.823 -0.098 0.000 0.651 355 V HN 0.484 nan 8.190 nan 0.000 0.450 356 H N -1.047 118.066 119.070 0.071 0.000 2.389 356 H HA -0.093 4.468 4.556 0.008 0.000 0.299 356 H C 2.262 177.671 175.328 0.136 0.000 1.081 356 H CA 1.948 58.051 56.048 0.091 0.000 1.345 356 H CB -0.094 29.713 29.762 0.075 0.000 1.393 356 H HN 0.392 nan 8.280 nan 0.000 0.520 357 M N 0.587 120.327 119.600 0.233 0.000 2.159 357 M HA -0.140 4.345 4.480 0.008 0.000 0.263 357 M C 2.048 178.530 176.300 0.303 0.000 1.063 357 M CA 1.369 56.828 55.300 0.265 0.000 1.110 357 M CB -0.077 32.639 32.600 0.194 0.000 1.374 357 M HN 0.100 nan 8.290 nan 0.000 0.411 358 I N 0.699 121.370 120.570 0.169 0.000 2.226 358 I HA -0.356 3.819 4.170 0.008 0.000 0.245 358 I C 2.006 178.173 176.117 0.083 0.000 1.100 358 I CA 1.271 62.635 61.300 0.107 0.000 1.374 358 I CB -0.662 37.382 38.000 0.073 0.000 1.057 358 I HN 0.409 nan 8.210 nan 0.000 0.413 359 N N -0.189 118.573 118.700 0.104 0.000 2.216 359 N HA -0.220 4.525 4.740 0.008 0.000 0.183 359 N C 1.604 177.178 175.510 0.107 0.000 1.017 359 N CA 1.307 54.409 53.050 0.087 0.000 0.861 359 N CB -0.349 38.181 38.487 0.072 0.000 0.986 359 N HN 0.502 nan 8.380 nan 0.000 0.428 360 W N 2.542 123.835 121.300 -0.011 0.000 2.335 360 W HA -0.125 4.539 4.660 0.007 0.000 0.311 360 W C 2.405 178.848 176.519 -0.127 0.000 1.213 360 W CA 2.213 59.533 57.345 -0.042 0.000 1.274 360 W CB -0.486 28.957 29.460 -0.028 0.000 1.148 360 W HN 0.041 nan 8.180 nan 0.000 0.498 361 A N 0.894 123.429 122.820 -0.476 0.000 1.908 361 A HA -0.256 4.069 4.320 0.008 0.000 0.218 361 A C 1.955 179.060 177.584 -0.797 0.000 1.181 361 A CA 2.201 53.566 52.037 -1.121 0.000 0.627 361 A CB -0.883 17.513 19.000 -1.007 0.000 0.818 361 A HN 0.435 nan 8.150 nan 0.000 0.445 362 K N -0.788 119.440 120.400 -0.287 0.000 2.281 362 K HA -0.104 4.221 4.320 0.008 0.000 0.203 362 K C 1.828 178.382 176.600 -0.077 0.000 1.046 362 K CA 1.252 57.533 56.287 -0.010 0.000 0.938 362 K CB -0.123 32.404 32.500 0.044 0.000 0.737 362 K HN 0.403 nan 8.250 nan 0.000 0.458 363 R N 0.415 120.787 120.500 -0.213 0.000 2.334 363 R HA 0.103 4.448 4.340 0.008 0.000 0.216 363 R C -0.116 176.035 176.300 -0.249 0.000 0.905 363 R CA -0.084 55.912 56.100 -0.173 0.000 1.064 363 R CB 0.583 30.817 30.300 -0.109 0.000 1.046 363 R HN -0.093 nan 8.270 nan 0.000 0.508 364 V N 3.886 123.545 119.914 -0.425 0.000 2.470 364 V HA 0.110 4.235 4.120 0.008 0.000 0.276 364 V C -2.096 173.906 176.094 -0.154 0.000 1.040 364 V CA -1.675 60.391 62.300 -0.390 0.000 1.008 364 V CB 0.960 32.401 31.823 -0.637 0.000 0.990 364 V HN -0.023 nan 8.190 nan 0.000 0.477 365 P HA 0.191 nan 4.420 nan 0.000 0.261 365 P C 0.992 178.288 177.300 -0.007 0.000 1.183 365 P CA 1.478 64.555 63.100 -0.038 0.000 0.761 365 P CB 0.542 32.217 31.700 -0.042 0.000 0.785 366 G N 2.507 111.338 108.800 0.051 0.000 2.258 366 G HA2 -0.372 3.594 3.960 0.008 0.000 0.233 366 G HA3 -0.372 3.594 3.960 0.008 0.000 0.233 366 G C 0.890 175.881 174.900 0.151 0.000 1.006 366 G CA 0.156 45.328 45.100 0.120 0.000 0.620 366 G HN 0.483 nan 8.290 nan 0.000 0.511 367 F N 2.266 122.189 119.950 -0.045 0.000 2.102 367 F HA 0.012 4.544 4.527 0.009 0.000 0.298 367 F C 2.733 178.519 175.800 -0.023 0.000 1.105 367 F CA 2.939 60.906 58.000 -0.055 0.000 1.239 367 F CB -0.205 38.712 39.000 -0.138 0.000 0.991 367 F HN 0.477 nan 8.300 nan 0.000 0.474 368 V N -2.572 117.387 119.914 0.075 0.000 3.444 368 V HA -0.106 4.019 4.120 0.008 0.000 0.271 368 V C 1.389 177.441 176.094 -0.069 0.000 1.188 368 V CA 1.636 63.928 62.300 -0.015 0.000 1.168 368 V CB -0.908 30.939 31.823 0.041 0.000 0.810 368 V HN 0.210 nan 8.190 nan 0.000 0.500 369 D N 0.954 121.322 120.400 -0.052 0.000 2.269 369 D HA 0.136 4.781 4.640 0.008 0.000 0.208 369 D C 0.974 177.179 176.300 -0.159 0.000 0.963 369 D CA 0.570 54.508 54.000 -0.104 0.000 0.864 369 D CB 0.064 40.792 40.800 -0.121 0.000 0.936 369 D HN 0.463 nan 8.370 nan 0.000 0.505 370 L N 1.162 122.277 121.223 -0.180 0.000 2.453 370 L HA 0.146 4.491 4.340 0.008 0.000 0.261 370 L C 1.292 178.037 176.870 -0.208 0.000 1.179 370 L CA -0.599 54.109 54.840 -0.220 0.000 0.813 370 L CB 0.574 42.443 42.059 -0.316 0.000 1.110 370 L HN -0.053 nan 8.230 nan 0.000 0.466 371 T N -1.304 113.146 114.554 -0.174 0.000 2.855 371 T HA 0.017 4.372 4.350 0.008 0.000 0.314 371 T C 1.041 175.683 174.700 -0.096 0.000 1.077 371 T CA -0.601 61.431 62.100 -0.113 0.000 1.095 371 T CB 0.754 69.574 68.868 -0.080 0.000 0.987 371 T HN 0.416 nan 8.240 nan 0.000 0.546 372 L N 0.980 122.177 121.223 -0.043 0.000 2.042 372 L HA -0.102 4.243 4.340 0.008 0.000 0.210 372 L C 2.616 179.503 176.870 0.028 0.000 1.076 372 L CA 1.918 56.749 54.840 -0.015 0.000 0.749 372 L CB -1.558 40.508 42.059 0.011 0.000 0.893 372 L HN 0.978 nan 8.230 nan 0.000 0.432 373 H N -0.520 118.537 119.070 -0.021 0.000 2.319 373 H HA -0.183 4.378 4.556 0.009 0.000 0.297 373 H C 1.534 176.915 175.328 0.089 0.000 1.097 373 H CA 2.137 58.199 56.048 0.024 0.000 1.285 373 H CB 0.192 29.950 29.762 -0.006 0.000 1.368 373 H HN 0.365 nan 8.280 nan 0.000 0.495 374 D N 0.400 120.842 120.400 0.070 0.000 2.144 374 D HA -0.108 4.537 4.640 0.008 0.000 0.200 374 D C 2.457 178.837 176.300 0.135 0.000 0.978 374 D CA 0.675 54.750 54.000 0.124 0.000 0.833 374 D CB -0.253 40.427 40.800 -0.201 0.000 0.961 374 D HN 0.559 nan 8.370 nan 0.000 0.470 375 Q N 0.325 120.059 119.800 -0.109 0.000 2.061 375 Q HA -0.109 4.236 4.340 0.008 0.000 0.204 375 Q C 2.400 178.507 176.000 0.180 0.000 0.984 375 Q CA 0.964 56.667 55.803 -0.165 0.000 0.846 375 Q CB -0.088 28.468 28.738 -0.302 0.000 0.902 375 Q HN 0.136 nan 8.270 nan 0.000 0.421 376 V N 0.440 120.412 119.914 0.096 0.000 2.282 376 V HA -0.322 3.803 4.120 0.008 0.000 0.249 376 V C 2.184 178.333 176.094 0.092 0.000 1.057 376 V CA 2.410 64.762 62.300 0.086 0.000 1.032 376 V CB -0.716 31.114 31.823 0.012 0.000 0.645 376 V HN 0.455 nan 8.190 nan 0.000 0.447 377 H N -0.203 118.852 119.070 -0.025 0.000 2.352 377 H HA -0.132 4.429 4.556 0.009 0.000 0.299 377 H C 2.034 177.356 175.328 -0.011 0.000 1.097 377 H CA 2.011 58.028 56.048 -0.051 0.000 1.311 377 H CB -0.235 29.500 29.762 -0.044 0.000 1.377 377 H HN 0.337 nan 8.280 nan 0.000 0.504 378 L N -0.471 120.787 121.223 0.058 0.000 2.017 378 L HA -0.162 4.184 4.340 0.008 0.000 0.208 378 L C 2.546 179.472 176.870 0.094 0.000 1.073 378 L CA 1.115 55.984 54.840 0.048 0.000 0.745 378 L CB -0.405 41.840 42.059 0.310 0.000 0.894 378 L HN 0.303 nan 8.230 nan 0.000 0.432 379 L N -0.587 120.758 121.223 0.202 0.000 2.056 379 L HA -0.189 4.156 4.340 0.008 0.000 0.207 379 L C 2.544 179.565 176.870 0.252 0.000 1.078 379 L CA 1.170 56.141 54.840 0.219 0.000 0.749 379 L CB -0.420 41.773 42.059 0.222 0.000 0.901 379 L HN 0.245 nan 8.230 nan 0.000 0.433 380 E N -0.720 119.575 120.200 0.159 0.000 2.097 380 E HA -0.269 4.086 4.350 0.008 0.000 0.196 380 E C 2.293 179.075 176.600 0.303 0.000 1.000 380 E CA 1.750 58.280 56.400 0.216 0.000 0.804 380 E CB -0.195 29.528 29.700 0.039 0.000 0.740 380 E HN 0.557 nan 8.360 nan 0.000 0.454 381 C N 0.028 119.323 119.300 -0.008 0.000 2.466 381 C HA 0.018 4.483 4.460 0.008 0.000 0.278 381 C C 2.660 177.716 174.990 0.110 0.000 1.288 381 C CA 0.828 59.819 59.018 -0.045 0.000 1.722 381 C CB -0.579 26.990 27.740 -0.286 0.000 2.017 381 C HN 0.482 nan 8.230 nan 0.000 0.488 382 A N 0.587 123.469 122.820 0.102 0.000 2.238 382 A HA 0.048 4.373 4.320 0.008 0.000 0.210 382 A C 1.928 179.536 177.584 0.040 0.000 1.179 382 A CA 0.370 52.443 52.037 0.060 0.000 0.827 382 A CB -0.622 18.431 19.000 0.087 0.000 0.856 382 A HN 0.861 nan 8.150 nan 0.000 0.488 383 W N -0.700 120.641 121.300 0.069 0.000 2.358 383 W HA -0.148 4.517 4.660 0.008 0.000 0.303 383 W C 1.182 177.709 176.519 0.014 0.000 1.208 383 W CA 1.141 58.516 57.345 0.049 0.000 1.274 383 W CB -1.081 28.415 29.460 0.060 0.000 1.138 383 W HN 0.286 nan 8.180 nan 0.000 0.515 384 L N 1.840 122.446 121.223 -1.029 0.000 2.156 384 L HA -0.047 4.298 4.340 0.008 0.000 0.208 384 L C 2.539 179.169 176.870 -0.400 0.000 1.095 384 L CA 1.909 56.191 54.840 -0.931 0.000 0.770 384 L CB -0.876 40.361 42.059 -1.370 0.000 0.914 384 L HN -0.044 nan 8.230 nan 0.000 0.439 385 E N -0.381 119.632 120.200 -0.312 0.000 2.085 385 E HA -0.241 4.114 4.350 0.008 0.000 0.194 385 E C 2.236 178.785 176.600 -0.084 0.000 0.994 385 E CA 1.718 58.023 56.400 -0.157 0.000 0.801 385 E CB -0.200 29.440 29.700 -0.099 0.000 0.743 385 E HN 0.549 nan 8.360 nan 0.000 0.453 386 I N 0.963 121.494 120.570 -0.065 0.000 2.202 386 I HA -0.260 3.915 4.170 0.008 0.000 0.242 386 I C 2.363 178.448 176.117 -0.053 0.000 1.091 386 I CA 0.829 62.092 61.300 -0.062 0.000 1.368 386 I CB -0.192 37.779 38.000 -0.048 0.000 1.058 386 I HN 0.101 nan 8.210 nan 0.000 0.410 387 L N -0.159 121.057 121.223 -0.012 0.000 2.012 387 L HA -0.270 4.075 4.340 0.008 0.000 0.210 387 L C 2.672 179.536 176.870 -0.010 0.000 1.073 387 L CA 1.673 56.524 54.840 0.018 0.000 0.748 387 L CB -0.508 41.604 42.059 0.088 0.000 0.891 387 L HN 0.295 nan 8.230 nan 0.000 0.431 388 M N -0.808 118.761 119.600 -0.050 0.000 2.132 388 M HA -0.234 4.251 4.480 0.008 0.000 0.263 388 M C 2.368 178.671 176.300 0.005 0.000 1.065 388 M CA 1.741 57.003 55.300 -0.063 0.000 1.122 388 M CB -0.288 32.247 32.600 -0.109 0.000 1.365 388 M HN 0.226 nan 8.290 nan 0.000 0.411 389 I N 0.152 120.767 120.570 0.075 0.000 2.315 389 I HA -0.172 4.003 4.170 0.008 0.000 0.248 389 I C 2.236 178.581 176.117 0.380 0.000 1.117 389 I CA 1.378 62.831 61.300 0.254 0.000 1.404 389 I CB -0.331 37.822 38.000 0.255 0.000 1.071 389 I HN 0.290 nan 8.210 nan 0.000 0.419 390 G N 0.968 109.925 108.800 0.262 0.000 2.421 390 G HA2 -0.299 3.666 3.960 0.008 0.000 0.216 390 G HA3 -0.299 3.666 3.960 0.008 0.000 0.216 390 G C 1.555 176.514 174.900 0.098 0.000 1.171 390 G CA 0.906 46.160 45.100 0.256 0.000 0.775 390 G HN 0.391 nan 8.290 nan 0.000 0.543 391 L N 0.856 122.073 121.223 -0.011 0.000 2.012 391 L HA -0.041 4.304 4.340 0.008 0.000 0.210 391 L C 2.898 179.673 176.870 -0.159 0.000 1.073 391 L CA 1.613 56.350 54.840 -0.172 0.000 0.748 391 L CB -0.692 41.178 42.059 -0.316 0.000 0.891 391 L HN 0.079 nan 8.230 nan 0.000 0.431 392 V N -0.574 119.303 119.914 -0.060 0.000 2.332 392 V HA -0.328 3.797 4.120 0.008 0.000 0.248 392 V C 2.214 178.376 176.094 0.114 0.000 1.055 392 V CA 2.224 64.514 62.300 -0.015 0.000 1.038 392 V CB -0.977 30.844 31.823 -0.003 0.000 0.651 392 V HN 0.775 nan 8.190 nan 0.000 0.450 393 W N 1.280 122.555 121.300 -0.041 0.000 2.333 393 W HA -0.221 4.443 4.660 0.006 0.000 0.316 393 W C 2.610 178.977 176.519 -0.254 0.000 1.215 393 W CA 1.836 59.017 57.345 -0.273 0.000 1.278 393 W CB -0.296 28.568 29.460 -0.992 0.000 1.154 393 W HN 0.166 nan 8.180 nan 0.000 0.486 394 R N 0.163 120.474 120.500 -0.315 0.000 2.127 394 R HA -0.122 4.223 4.340 0.008 0.000 0.238 394 R C 2.186 178.339 176.300 -0.244 0.000 1.134 394 R CA 1.825 57.718 56.100 -0.345 0.000 0.975 394 R CB -0.576 29.608 30.300 -0.193 0.000 0.865 394 R HN 0.061 nan 8.270 nan 0.000 0.447 395 S N 0.390 115.973 115.700 -0.195 0.000 2.558 395 S HA 0.075 4.550 4.470 0.008 0.000 0.217 395 S C 1.660 176.203 174.600 -0.096 0.000 0.975 395 S CA 0.157 58.297 58.200 -0.100 0.000 0.912 395 S CB 0.123 63.222 63.200 -0.168 0.000 0.776 395 S HN 0.228 nan 8.310 nan 0.000 0.526 396 M N 1.708 121.185 119.600 -0.205 0.000 2.082 396 M HA -0.196 4.289 4.480 0.008 0.000 0.258 396 M C 2.376 178.547 176.300 -0.215 0.000 1.069 396 M CA 2.154 57.339 55.300 -0.192 0.000 1.102 396 M CB -0.658 31.740 32.600 -0.337 0.000 1.336 396 M HN 0.543 nan 8.290 nan 0.000 0.404 397 E N -0.582 119.410 120.200 -0.347 0.000 2.445 397 E HA -0.037 4.318 4.350 0.008 0.000 0.189 397 E C -0.034 176.221 176.600 -0.575 0.000 1.069 397 E CA 0.268 56.407 56.400 -0.434 0.000 0.871 397 E CB -0.683 28.714 29.700 -0.505 0.000 0.991 397 E HN 0.588 nan 8.360 nan 0.000 0.481 398 H N 0.417 119.415 119.070 -0.120 0.000 2.348 398 H HA 0.254 4.815 4.556 0.008 0.000 0.232 398 H C -2.685 172.607 175.328 -0.060 0.000 1.419 398 H CA -2.578 53.420 56.048 -0.084 0.000 1.416 398 H CB 0.684 30.392 29.762 -0.090 0.000 1.510 398 H HN 0.145 nan 8.280 nan 0.000 0.507 399 P HA -0.061 nan 4.420 nan 0.000 0.259 399 P C 1.259 178.585 177.300 0.042 0.000 1.163 399 P CA 1.450 64.558 63.100 0.012 0.000 0.760 399 P CB 0.460 32.158 31.700 -0.004 0.000 0.762 400 G N 2.039 110.868 108.800 0.048 0.000 2.179 400 G HA2 -0.259 3.706 3.960 0.008 0.000 0.260 400 G HA3 -0.259 3.706 3.960 0.008 0.000 0.260 400 G C 0.004 174.983 174.900 0.131 0.000 0.977 400 G CA 0.123 45.272 45.100 0.081 0.000 0.641 400 G HN 0.570 nan 8.290 nan 0.000 0.533 401 K N -0.568 119.893 120.400 0.102 0.000 2.340 401 K HA 0.794 5.119 4.320 0.008 0.000 0.244 401 K C -0.517 176.076 176.600 -0.012 0.000 0.973 401 K CA -0.959 55.391 56.287 0.103 0.000 0.828 401 K CB 2.095 34.632 32.500 0.060 0.000 1.226 401 K HN 0.078 nan 8.250 nan 0.000 0.437 402 L N 2.627 123.806 121.223 -0.072 0.000 2.319 402 L HA 0.400 4.745 4.340 0.008 0.000 0.281 402 L C -0.638 176.054 176.870 -0.297 0.000 1.005 402 L CA -0.724 53.911 54.840 -0.342 0.000 0.828 402 L CB 1.379 43.034 42.059 -0.673 0.000 1.227 402 L HN 0.438 nan 8.230 nan 0.000 0.415 403 L N 3.288 124.306 121.223 -0.341 0.000 2.389 403 L HA 0.225 4.570 4.340 0.008 0.000 0.265 403 L C 0.528 177.227 176.870 -0.287 0.000 1.167 403 L CA -0.131 54.547 54.840 -0.270 0.000 1.045 403 L CB 0.086 41.968 42.059 -0.296 0.000 1.351 403 L HN 0.535 nan 8.230 nan 0.000 0.419 404 F N 2.861 122.724 119.950 -0.145 0.000 2.134 404 F HA 0.009 4.540 4.527 0.008 0.000 0.299 404 F C 1.470 177.190 175.800 -0.134 0.000 1.097 404 F CA 1.202 59.127 58.000 -0.126 0.000 1.264 404 F CB -0.087 38.845 39.000 -0.114 0.000 1.001 404 F HN 0.525 nan 8.300 nan 0.000 0.479 405 A N -1.705 121.119 122.820 0.006 0.000 2.594 405 A HA 0.535 4.860 4.320 0.008 0.000 0.291 405 A C -2.090 175.341 177.584 -0.255 0.000 1.105 405 A CA -1.112 50.828 52.037 -0.162 0.000 0.694 405 A CB 0.439 19.353 19.000 -0.143 0.000 1.291 405 A HN -0.151 nan 8.150 nan 0.000 0.410 406 P HA -0.100 nan 4.420 nan 0.000 0.220 406 P C 0.587 177.771 177.300 -0.193 0.000 1.148 406 P CA 1.639 64.523 63.100 -0.360 0.000 0.803 406 P CB 0.061 31.473 31.700 -0.481 0.000 0.782 407 N N -0.971 117.629 118.700 -0.166 0.000 2.251 407 N HA 0.103 4.849 4.740 0.008 0.000 0.217 407 N C -0.280 175.266 175.510 0.061 0.000 1.124 407 N CA -0.090 52.987 53.050 0.045 0.000 0.843 407 N CB -0.183 38.433 38.487 0.215 0.000 1.024 407 N HN 0.054 nan 8.380 nan 0.000 0.501 408 L N 0.781 122.014 121.223 0.018 0.000 2.489 408 L HA 0.492 4.837 4.340 0.008 0.000 0.257 408 L C -1.789 175.136 176.870 0.092 0.000 1.215 408 L CA -0.797 54.087 54.840 0.073 0.000 0.915 408 L CB 1.076 43.166 42.059 0.052 0.000 1.146 408 L HN 0.092 nan 8.230 nan 0.000 0.494 409 L N 4.139 125.409 121.223 0.077 0.000 2.319 409 L HA 0.645 4.990 4.340 0.008 0.000 0.281 409 L C -1.410 175.541 176.870 0.134 0.000 1.005 409 L CA -0.168 54.700 54.840 0.046 0.000 0.828 409 L CB 1.386 43.401 42.059 -0.074 0.000 1.227 409 L HN 0.390 nan 8.230 nan 0.000 0.415 410 L N 4.350 125.704 121.223 0.218 0.000 2.317 410 L HA 0.588 4.933 4.340 0.008 0.000 0.281 410 L C -0.707 176.383 176.870 0.368 0.000 1.024 410 L CA -0.790 54.236 54.840 0.310 0.000 0.810 410 L CB 1.799 44.122 42.059 0.440 0.000 1.240 410 L HN 0.690 nan 8.230 nan 0.000 0.427 411 D N 0.112 120.661 120.400 0.249 0.000 2.450 411 D HA 0.340 4.985 4.640 0.008 0.000 0.238 411 D C 0.561 176.808 176.300 -0.089 0.000 1.020 411 D CA -0.943 53.161 54.000 0.173 0.000 1.010 411 D CB 1.675 42.530 40.800 0.093 0.000 1.342 411 D HN 0.261 nan 8.370 nan 0.000 0.530 412 R N -0.086 120.289 120.500 -0.208 0.000 2.115 412 R HA -0.118 4.227 4.340 0.008 0.000 0.226 412 R C 2.236 178.424 176.300 -0.186 0.000 1.100 412 R CA 1.438 57.310 56.100 -0.380 0.000 0.980 412 R CB -0.895 29.238 30.300 -0.279 0.000 0.875 412 R HN 0.670 nan 8.270 nan 0.000 0.445 413 N N 1.227 119.875 118.700 -0.088 0.000 2.094 413 N HA -0.206 4.539 4.740 0.008 0.000 0.191 413 N C 0.733 176.216 175.510 -0.044 0.000 1.023 413 N CA 1.410 54.430 53.050 -0.050 0.000 0.857 413 N CB -0.549 37.928 38.487 -0.018 0.000 1.013 413 N HN 0.430 nan 8.380 nan 0.000 0.426 414 Q N -0.045 119.736 119.800 -0.033 0.000 2.283 414 Q HA 0.292 4.637 4.340 0.008 0.000 0.301 414 Q C 0.795 176.776 176.000 -0.032 0.000 1.063 414 Q CA -0.085 55.714 55.803 -0.007 0.000 0.952 414 Q CB 0.426 29.189 28.738 0.041 0.000 1.166 414 Q HN 0.656 nan 8.270 nan 0.000 0.381 415 G N 2.617 111.412 108.800 -0.008 0.000 2.305 415 G HA2 -0.027 3.938 3.960 0.008 0.000 0.243 415 G HA3 -0.027 3.938 3.960 0.008 0.000 0.243 415 G C -0.336 174.561 174.900 -0.005 0.000 1.288 415 G CA -0.489 44.604 45.100 -0.012 0.000 0.901 415 G HN 0.630 nan 8.290 nan 0.000 0.516 416 K N 0.563 120.946 120.400 -0.028 0.000 2.412 416 K HA 0.194 4.519 4.320 0.008 0.000 0.281 416 K C 1.017 177.625 176.600 0.013 0.000 1.027 416 K CA -0.022 56.251 56.287 -0.024 0.000 0.989 416 K CB 0.519 32.996 32.500 -0.039 0.000 0.935 416 K HN 0.473 nan 8.250 nan 0.000 0.475 417 C N 0.721 120.037 119.300 0.027 0.000 3.230 417 C HA 0.341 4.806 4.460 0.008 0.000 0.300 417 C C 0.175 175.182 174.990 0.028 0.000 1.292 417 C CA -0.670 58.374 59.018 0.043 0.000 1.707 417 C CB -0.552 27.241 27.740 0.088 0.000 2.181 417 C HN 0.505 nan 8.230 nan 0.000 0.655 418 V N 2.849 122.779 119.914 0.026 0.000 2.448 418 V HA 0.389 4.514 4.120 0.008 0.000 0.295 418 V C -0.383 175.759 176.094 0.080 0.000 1.025 418 V CA -0.152 62.180 62.300 0.053 0.000 0.859 418 V CB 1.471 33.332 31.823 0.064 0.000 0.988 418 V HN 0.308 nan 8.190 nan 0.000 0.431 419 E N 2.638 122.893 120.200 0.091 0.000 2.373 419 E HA 0.343 4.698 4.350 0.008 0.000 0.267 419 E C 1.236 177.947 176.600 0.184 0.000 1.032 419 E CA 0.914 57.370 56.400 0.095 0.000 0.889 419 E CB 1.160 30.895 29.700 0.059 0.000 0.984 419 E HN 1.089 nan 8.360 nan 0.000 0.425 420 G N 2.649 111.527 108.800 0.129 0.000 2.179 420 G HA2 -0.308 3.657 3.960 0.008 0.000 0.260 420 G HA3 -0.308 3.657 3.960 0.008 0.000 0.260 420 G C 0.601 175.530 174.900 0.048 0.000 0.977 420 G CA 0.794 45.992 45.100 0.163 0.000 0.641 420 G HN 0.485 nan 8.290 nan 0.000 0.533 421 M N -0.625 118.932 119.600 -0.071 0.000 2.313 421 M HA 0.642 5.127 4.480 0.008 0.000 0.273 421 M C 1.583 177.867 176.300 -0.026 0.000 1.049 421 M CA 0.672 55.833 55.300 -0.232 0.000 1.004 421 M CB -0.072 32.292 32.600 -0.394 0.000 1.461 421 M HN 0.434 nan 8.290 nan 0.000 0.514 422 V N 1.308 121.227 119.914 0.008 0.000 2.407 422 V HA -0.248 3.877 4.120 0.008 0.000 0.248 422 V C 1.949 178.088 176.094 0.075 0.000 1.055 422 V CA 2.604 64.924 62.300 0.034 0.000 1.049 422 V CB -0.192 31.622 31.823 -0.016 0.000 0.662 422 V HN 0.596 nan 8.190 nan 0.000 0.455 423 E N 0.449 120.676 120.200 0.045 0.000 2.072 423 E HA -0.149 4.206 4.350 0.008 0.000 0.191 423 E C 1.959 178.596 176.600 0.062 0.000 0.985 423 E CA 1.936 58.368 56.400 0.055 0.000 0.801 423 E CB -0.361 29.365 29.700 0.043 0.000 0.750 423 E HN 0.682 nan 8.360 nan 0.000 0.452 424 I N 0.038 120.622 120.570 0.024 0.000 2.202 424 I HA -0.205 3.970 4.170 0.008 0.000 0.242 424 I C 2.059 178.197 176.117 0.035 0.000 1.091 424 I CA 0.843 62.136 61.300 -0.012 0.000 1.368 424 I CB -0.214 37.732 38.000 -0.090 0.000 1.058 424 I HN 0.041 nan 8.210 nan 0.000 0.410 425 F N 2.032 121.957 119.950 -0.042 0.000 2.065 425 F HA -0.356 4.176 4.527 0.009 0.000 0.298 425 F C 2.276 178.071 175.800 -0.008 0.000 1.112 425 F CA 2.006 60.000 58.000 -0.011 0.000 1.212 425 F CB -0.144 38.854 39.000 -0.004 0.000 0.975 425 F HN 0.119 nan 8.300 nan 0.000 0.476 426 D N -0.134 120.450 120.400 0.307 0.000 2.144 426 D HA -0.197 4.448 4.640 0.008 0.000 0.199 426 D C 2.323 178.694 176.300 0.119 0.000 0.984 426 D CA 1.449 55.566 54.000 0.196 0.000 0.834 426 D CB -0.336 40.537 40.800 0.122 0.000 0.955 426 D HN 0.370 nan 8.370 nan 0.000 0.465 427 M N -0.129 119.537 119.600 0.110 0.000 2.175 427 M HA -0.093 4.393 4.480 0.008 0.000 0.264 427 M C 2.243 178.610 176.300 0.112 0.000 1.063 427 M CA 0.897 56.294 55.300 0.162 0.000 1.119 427 M CB -0.121 32.568 32.600 0.147 0.000 1.377 427 M HN 0.005 nan 8.290 nan 0.000 0.415 428 L N -0.063 121.147 121.223 -0.021 0.000 2.046 428 L HA -0.213 4.133 4.340 0.008 0.000 0.208 428 L C 2.353 179.148 176.870 -0.126 0.000 1.077 428 L CA 1.091 55.856 54.840 -0.125 0.000 0.747 428 L CB -0.557 41.349 42.059 -0.255 0.000 0.896 428 L HN 0.321 nan 8.230 nan 0.000 0.432 429 L N -0.509 120.666 121.223 -0.080 0.000 2.046 429 L HA -0.224 4.121 4.340 0.008 0.000 0.208 429 L C 2.870 179.716 176.870 -0.040 0.000 1.077 429 L CA 1.247 56.064 54.840 -0.038 0.000 0.747 429 L CB -0.711 41.394 42.059 0.077 0.000 0.896 429 L HN 0.263 nan 8.230 nan 0.000 0.432 430 A N -0.410 122.398 122.820 -0.021 0.000 1.933 430 A HA -0.202 4.123 4.320 0.008 0.000 0.218 430 A C 2.334 179.845 177.584 -0.122 0.000 1.175 430 A CA 2.319 54.321 52.037 -0.058 0.000 0.628 430 A CB -0.882 18.082 19.000 -0.060 0.000 0.814 430 A HN 0.424 nan 8.150 nan 0.000 0.444 431 T N 0.639 115.116 114.554 -0.129 0.000 2.746 431 T HA -0.159 4.196 4.350 0.008 0.000 0.267 431 T C 2.343 176.786 174.700 -0.427 0.000 1.039 431 T CA 1.976 63.902 62.100 -0.289 0.000 1.142 431 T CB -0.510 68.209 68.868 -0.248 0.000 0.866 431 T HN 0.801 nan 8.240 nan 0.000 0.444 432 S N 1.715 117.266 115.700 -0.249 0.000 2.383 432 S HA -0.087 4.388 4.470 0.008 0.000 0.227 432 S C 2.303 176.871 174.600 -0.054 0.000 1.026 432 S CA 1.248 59.366 58.200 -0.136 0.000 0.981 432 S CB -0.663 62.480 63.200 -0.094 0.000 0.818 432 S HN 0.371 nan 8.310 nan 0.000 0.472 433 S N 1.923 117.584 115.700 -0.065 0.000 2.382 433 S HA -0.018 4.457 4.470 0.008 0.000 0.228 433 S C 1.946 176.541 174.600 -0.008 0.000 1.027 433 S CA 1.347 59.530 58.200 -0.029 0.000 0.991 433 S CB -0.419 62.762 63.200 -0.032 0.000 0.823 433 S HN 0.569 nan 8.310 nan 0.000 0.469 434 R N 1.264 121.735 120.500 -0.049 0.000 2.073 434 R HA -0.010 4.335 4.340 0.008 0.000 0.234 434 R C 1.704 178.099 176.300 0.158 0.000 1.134 434 R CA 1.525 57.624 56.100 -0.001 0.000 0.952 434 R CB -1.004 29.249 30.300 -0.078 0.000 0.850 434 R HN 0.292 nan 8.270 nan 0.000 0.433 435 F N 0.916 120.890 119.950 0.039 0.000 2.126 435 F HA -0.106 4.426 4.527 0.009 0.000 0.299 435 F C 2.432 178.257 175.800 0.042 0.000 1.096 435 F CA 1.578 59.620 58.000 0.069 0.000 1.255 435 F CB -0.982 38.084 39.000 0.109 0.000 0.997 435 F HN 0.148 nan 8.300 nan 0.000 0.479 436 R N -0.371 120.249 120.500 0.199 0.000 2.081 436 R HA -0.181 4.164 4.340 0.008 0.000 0.235 436 R C 2.151 178.489 176.300 0.065 0.000 1.131 436 R CA 1.438 57.587 56.100 0.080 0.000 0.960 436 R CB -0.094 30.217 30.300 0.019 0.000 0.856 436 R HN 0.101 nan 8.270 nan 0.000 0.436 437 M N -0.227 119.413 119.600 0.067 0.000 2.229 437 M HA -0.103 4.382 4.480 0.008 0.000 0.264 437 M C 2.028 178.363 176.300 0.058 0.000 1.063 437 M CA 1.454 56.781 55.300 0.046 0.000 1.114 437 M CB -0.447 32.173 32.600 0.033 0.000 1.387 437 M HN 0.249 nan 8.290 nan 0.000 0.420 438 M N -0.433 119.223 119.600 0.093 0.000 2.619 438 M HA -0.041 4.445 4.480 0.008 0.000 0.251 438 M C 0.244 176.588 176.300 0.072 0.000 1.106 438 M CA 0.095 55.448 55.300 0.089 0.000 1.086 438 M CB -0.514 32.164 32.600 0.131 0.000 1.465 438 M HN 0.284 nan 8.290 nan 0.000 0.506 439 N N 1.983 120.727 118.700 0.072 0.000 2.714 439 N HA -0.177 4.568 4.740 0.008 0.000 0.253 439 N C -0.840 174.713 175.510 0.072 0.000 1.024 439 N CA 0.151 53.236 53.050 0.058 0.000 0.726 439 N CB -1.118 37.391 38.487 0.036 0.000 0.908 439 N HN 0.285 nan 8.380 nan 0.000 0.542 440 L N 0.772 122.050 121.223 0.093 0.000 2.540 440 L HA 0.112 4.457 4.340 0.008 0.000 0.276 440 L C 0.480 177.449 176.870 0.164 0.000 1.212 440 L CA 0.749 55.624 54.840 0.058 0.000 0.893 440 L CB 0.519 42.520 42.059 -0.097 0.000 1.138 440 L HN 0.227 nan 8.230 nan 0.000 0.491 441 Q N 3.404 123.253 119.800 0.082 0.000 2.214 441 Q HA 0.294 4.639 4.340 0.008 0.000 0.251 441 Q C 1.062 177.066 176.000 0.006 0.000 0.936 441 Q CA 0.355 56.226 55.803 0.112 0.000 0.894 441 Q CB 1.404 30.172 28.738 0.050 0.000 1.252 441 Q HN 0.886 nan 8.270 nan 0.000 0.448 442 G N 1.740 110.594 108.800 0.089 0.000 2.469 442 G HA2 -0.303 3.662 3.960 0.008 0.000 0.220 442 G HA3 -0.303 3.662 3.960 0.008 0.000 0.220 442 G C 0.933 175.743 174.900 -0.150 0.000 1.136 442 G CA 0.934 45.937 45.100 -0.162 0.000 0.759 442 G HN 0.545 nan 8.290 nan 0.000 0.562 443 E N 0.498 120.666 120.200 -0.053 0.000 2.150 443 E HA 0.009 4.364 4.350 0.008 0.000 0.193 443 E C 2.405 178.954 176.600 -0.084 0.000 0.985 443 E CA 0.978 57.349 56.400 -0.048 0.000 0.814 443 E CB -0.113 29.584 29.700 -0.005 0.000 0.752 443 E HN 0.606 nan 8.360 nan 0.000 0.466 444 E N -0.206 119.938 120.200 -0.093 0.000 2.072 444 E HA -0.157 4.198 4.350 0.008 0.000 0.191 444 E C 1.767 178.258 176.600 -0.183 0.000 0.985 444 E CA 0.795 57.129 56.400 -0.109 0.000 0.801 444 E CB -0.220 29.428 29.700 -0.087 0.000 0.750 444 E HN 0.239 nan 8.360 nan 0.000 0.452 445 F N 2.002 121.670 119.950 -0.470 0.000 2.091 445 F HA -0.254 4.278 4.527 0.007 0.000 0.299 445 F C 2.232 177.783 175.800 -0.415 0.000 1.103 445 F CA 1.726 59.353 58.000 -0.621 0.000 1.228 445 F CB -0.616 37.625 39.000 -1.266 0.000 0.984 445 F HN -0.074 nan 8.300 nan 0.000 0.477 446 V N -1.385 118.176 119.914 -0.588 0.000 2.490 446 V HA -0.259 3.866 4.120 0.008 0.000 0.250 446 V C 2.396 178.304 176.094 -0.310 0.000 1.061 446 V CA 1.702 63.680 62.300 -0.536 0.000 1.064 446 V CB -1.974 29.724 31.823 -0.208 0.000 0.670 446 V HN 0.550 nan 8.190 nan 0.000 0.461 447 C N 0.331 119.502 119.300 -0.216 0.000 2.432 447 C HA -0.030 4.435 4.460 0.008 0.000 0.277 447 C C 2.762 177.672 174.990 -0.133 0.000 1.249 447 C CA 1.386 60.328 59.018 -0.127 0.000 1.725 447 C CB -1.268 26.423 27.740 -0.081 0.000 2.028 447 C HN 0.611 nan 8.230 nan 0.000 0.477 448 L N 0.596 121.707 121.223 -0.186 0.000 2.083 448 L HA -0.167 4.178 4.340 0.008 0.000 0.209 448 L C 2.652 179.437 176.870 -0.142 0.000 1.083 448 L CA 1.546 56.311 54.840 -0.126 0.000 0.752 448 L CB -0.652 41.346 42.059 -0.102 0.000 0.899 448 L HN 0.400 nan 8.230 nan 0.000 0.433 449 K N -0.189 120.021 120.400 -0.317 0.000 2.097 449 K HA -0.140 4.185 4.320 0.008 0.000 0.206 449 K C 2.197 178.833 176.600 0.059 0.000 1.049 449 K CA 1.559 57.695 56.287 -0.252 0.000 0.933 449 K CB 0.083 32.206 32.500 -0.628 0.000 0.717 449 K HN 0.139 nan 8.250 nan 0.000 0.442 450 S N 0.872 116.625 115.700 0.087 0.000 2.402 450 S HA -0.053 4.422 4.470 0.008 0.000 0.229 450 S C 1.812 176.432 174.600 0.035 0.000 1.021 450 S CA 0.938 59.197 58.200 0.099 0.000 0.974 450 S CB -0.156 63.046 63.200 0.003 0.000 0.800 450 S HN 0.261 nan 8.310 nan 0.000 0.484 451 I N 1.324 121.901 120.570 0.012 0.000 2.226 451 I HA -0.190 3.985 4.170 0.008 0.000 0.245 451 I C 1.992 178.134 176.117 0.043 0.000 1.100 451 I CA 1.166 62.478 61.300 0.021 0.000 1.374 451 I CB -0.352 37.660 38.000 0.021 0.000 1.057 451 I HN 0.252 nan 8.210 nan 0.000 0.413 452 I N 0.029 120.628 120.570 0.050 0.000 2.163 452 I HA -0.322 3.853 4.170 0.008 0.000 0.243 452 I C 2.515 178.678 176.117 0.076 0.000 1.085 452 I CA 1.226 62.562 61.300 0.061 0.000 1.347 452 I CB -0.352 37.675 38.000 0.045 0.000 1.044 452 I HN 0.235 nan 8.210 nan 0.000 0.408 453 L N 0.685 121.977 121.223 0.114 0.000 2.012 453 L HA -0.215 4.130 4.340 0.008 0.000 0.210 453 L C 2.231 179.158 176.870 0.094 0.000 1.073 453 L CA 1.991 56.900 54.840 0.116 0.000 0.748 453 L CB -0.475 41.622 42.059 0.063 0.000 0.891 453 L HN 0.153 nan 8.230 nan 0.000 0.431 454 L N -0.964 120.297 121.223 0.063 0.000 2.209 454 L HA -0.077 4.268 4.340 0.008 0.000 0.207 454 L C 2.182 179.037 176.870 -0.025 0.000 1.094 454 L CA 1.136 56.003 54.840 0.046 0.000 0.790 454 L CB -0.496 41.567 42.059 0.007 0.000 0.932 454 L HN 0.402 nan 8.230 nan 0.000 0.447 455 N N -0.542 118.153 118.700 -0.009 0.000 2.251 455 N HA -0.108 4.638 4.740 0.008 0.000 0.181 455 N C 1.886 177.403 175.510 0.012 0.000 1.019 455 N CA 1.124 54.162 53.050 -0.020 0.000 0.862 455 N CB 0.176 38.719 38.487 0.093 0.000 0.992 455 N HN -0.027 nan 8.380 nan 0.000 0.429 456 S N -1.197 114.531 115.700 0.047 0.000 2.382 456 S HA -0.009 4.466 4.470 0.008 0.000 0.228 456 S C 1.649 176.267 174.600 0.031 0.000 1.027 456 S CA 1.269 59.516 58.200 0.079 0.000 0.991 456 S CB -0.509 62.716 63.200 0.043 0.000 0.823 456 S HN 0.605 nan 8.310 nan 0.000 0.469 457 G N -0.084 108.651 108.800 -0.109 0.000 3.088 457 G HA2 0.105 4.070 3.960 0.008 0.000 0.217 457 G HA3 0.105 4.070 3.960 0.008 0.000 0.217 457 G C 1.162 175.860 174.900 -0.337 0.000 1.159 457 G CA 0.043 44.983 45.100 -0.267 0.000 0.760 457 G HN 0.365 nan 8.290 nan 0.000 0.550 458 V N 0.315 120.027 119.914 -0.337 0.000 2.515 458 V HA -0.120 4.005 4.120 0.008 0.000 0.250 458 V C 2.244 178.173 176.094 -0.275 0.000 1.058 458 V CA 1.425 63.520 62.300 -0.342 0.000 1.064 458 V CB -0.490 31.076 31.823 -0.429 0.000 0.675 458 V HN 0.507 nan 8.190 nan 0.000 0.461 459 Y N 1.113 121.432 120.300 0.032 0.000 2.497 459 Y HA -0.052 4.503 4.550 0.009 0.000 0.292 459 Y C 2.349 178.273 175.900 0.040 0.000 1.137 459 Y CA 1.282 59.422 58.100 0.067 0.000 1.285 459 Y CB -0.866 37.629 38.460 0.058 0.000 0.991 459 Y HN 0.505 nan 8.280 nan 0.000 0.556 460 T N -3.831 110.777 114.554 0.090 0.000 3.176 460 T HA 0.193 4.548 4.350 0.008 0.000 0.263 460 T C -0.196 174.427 174.700 -0.127 0.000 1.021 460 T CA -0.312 61.818 62.100 0.051 0.000 0.905 460 T CB -0.863 68.075 68.868 0.117 0.000 1.057 460 T HN -0.118 nan 8.240 nan 0.000 0.558 461 F N 2.065 121.993 119.950 -0.037 0.000 2.468 461 F HA 0.420 4.951 4.527 0.008 0.000 0.356 461 F C 0.880 176.662 175.800 -0.031 0.000 1.167 461 F CA -1.839 56.093 58.000 -0.113 0.000 1.135 461 F CB 0.702 39.658 39.000 -0.073 0.000 1.197 461 F HN 0.041 nan 8.300 nan 0.000 0.569 462 L N 1.463 122.770 121.223 0.141 0.000 2.585 462 L HA 0.112 4.457 4.340 0.008 0.000 0.226 462 L C 1.238 178.149 176.870 0.068 0.000 1.113 462 L CA 0.357 55.253 54.840 0.093 0.000 0.876 462 L CB -0.779 41.317 42.059 0.062 0.000 1.072 462 L HN 0.447 nan 8.230 nan 0.000 0.468 463 S N -0.595 115.142 115.700 0.060 0.000 2.549 463 S HA 0.063 4.538 4.470 0.008 0.000 0.286 463 S C 1.346 175.950 174.600 0.008 0.000 1.314 463 S CA 0.442 58.649 58.200 0.011 0.000 1.062 463 S CB 0.521 63.703 63.200 -0.031 0.000 0.865 463 S HN 0.431 nan 8.310 nan 0.000 0.498 464 S N 2.303 118.001 115.700 -0.003 0.000 2.559 464 S HA 0.160 4.635 4.470 0.008 0.000 0.226 464 S C 0.663 175.255 174.600 -0.015 0.000 1.000 464 S CA 0.050 58.250 58.200 -0.000 0.000 0.948 464 S CB -0.570 62.634 63.200 0.005 0.000 0.870 464 S HN 0.896 nan 8.310 nan 0.000 0.497 465 T N 0.618 115.154 114.554 -0.030 0.000 2.856 465 T HA 0.298 4.653 4.350 0.008 0.000 0.306 465 T C 1.284 175.960 174.700 -0.040 0.000 1.062 465 T CA -0.719 61.358 62.100 -0.038 0.000 1.083 465 T CB 0.310 69.146 68.868 -0.054 0.000 0.984 465 T HN 0.001 nan 8.240 nan 0.000 0.542 466 L N 0.990 122.191 121.223 -0.038 0.000 2.042 466 L HA -0.105 4.240 4.340 0.008 0.000 0.210 466 L C 2.719 179.560 176.870 -0.050 0.000 1.076 466 L CA 2.051 56.869 54.840 -0.036 0.000 0.749 466 L CB -1.169 40.871 42.059 -0.032 0.000 0.893 466 L HN 0.928 nan 8.230 nan 0.000 0.432 467 K N -0.365 119.996 120.400 -0.064 0.000 2.063 467 K HA -0.172 4.154 4.320 0.008 0.000 0.208 467 K C 2.014 178.552 176.600 -0.105 0.000 1.048 467 K CA 1.876 58.113 56.287 -0.084 0.000 0.928 467 K CB 0.162 32.607 32.500 -0.092 0.000 0.713 467 K HN 0.217 nan 8.250 nan 0.000 0.442 468 S N 1.488 117.124 115.700 -0.108 0.000 2.383 468 S HA -0.054 4.421 4.470 0.008 0.000 0.227 468 S C 1.962 176.501 174.600 -0.101 0.000 1.026 468 S CA 1.035 59.151 58.200 -0.141 0.000 0.981 468 S CB -0.169 62.961 63.200 -0.117 0.000 0.818 468 S HN 0.278 nan 8.310 nan 0.000 0.472 469 L N 1.244 122.436 121.223 -0.052 0.000 2.083 469 L HA -0.105 4.240 4.340 0.008 0.000 0.209 469 L C 2.493 179.356 176.870 -0.011 0.000 1.083 469 L CA 1.234 56.065 54.840 -0.015 0.000 0.752 469 L CB -0.613 41.444 42.059 -0.003 0.000 0.899 469 L HN 0.348 nan 8.230 nan 0.000 0.433 470 E N -0.017 120.163 120.200 -0.033 0.000 2.150 470 E HA -0.251 4.104 4.350 0.008 0.000 0.193 470 E C 2.019 178.605 176.600 -0.023 0.000 0.985 470 E CA 1.013 57.398 56.400 -0.025 0.000 0.814 470 E CB 0.087 29.758 29.700 -0.048 0.000 0.752 470 E HN 0.391 nan 8.360 nan 0.000 0.466 471 E N 1.337 121.490 120.200 -0.077 0.000 2.047 471 E HA -0.162 4.193 4.350 0.008 0.000 0.191 471 E C 1.717 178.278 176.600 -0.065 0.000 0.987 471 E CA 1.267 57.600 56.400 -0.111 0.000 0.799 471 E CB 0.185 29.735 29.700 -0.249 0.000 0.752 471 E HN 0.061 nan 8.360 nan 0.000 0.449 472 K N 0.387 120.754 120.400 -0.055 0.000 2.057 472 K HA -0.155 4.171 4.320 0.008 0.000 0.207 472 K C 2.003 178.669 176.600 0.109 0.000 1.049 472 K CA 1.259 57.563 56.287 0.028 0.000 0.931 472 K CB -0.187 32.378 32.500 0.109 0.000 0.714 472 K HN 0.163 nan 8.250 nan 0.000 0.440 473 D N 0.610 121.080 120.400 0.117 0.000 2.116 473 D HA -0.216 4.429 4.640 0.008 0.000 0.193 473 D C 1.868 178.243 176.300 0.126 0.000 0.998 473 D CA 1.236 55.315 54.000 0.132 0.000 0.836 473 D CB -0.133 40.717 40.800 0.083 0.000 0.951 473 D HN 0.310 nan 8.370 nan 0.000 0.449 474 H N 0.129 119.197 119.070 -0.003 0.000 2.353 474 H HA -0.072 4.489 4.556 0.008 0.000 0.300 474 H C 2.538 177.852 175.328 -0.024 0.000 1.090 474 H CA 1.028 57.064 56.048 -0.020 0.000 1.327 474 H CB -0.043 29.688 29.762 -0.051 0.000 1.383 474 H HN 0.163 nan 8.280 nan 0.000 0.508 475 I N 0.341 120.853 120.570 -0.097 0.000 2.226 475 I HA -0.305 3.870 4.170 0.008 0.000 0.245 475 I C 2.537 178.534 176.117 -0.200 0.000 1.100 475 I CA 1.111 62.298 61.300 -0.189 0.000 1.374 475 I CB -0.380 37.514 38.000 -0.176 0.000 1.057 475 I HN 0.369 nan 8.210 nan 0.000 0.413 476 H N 0.618 119.656 119.070 -0.053 0.000 2.423 476 H HA -0.042 4.519 4.556 0.009 0.000 0.297 476 H C 2.411 177.707 175.328 -0.053 0.000 1.075 476 H CA 1.131 57.155 56.048 -0.040 0.000 1.342 476 H CB -0.120 29.633 29.762 -0.014 0.000 1.395 476 H HN 0.313 nan 8.280 nan 0.000 0.530 477 R N 0.127 120.645 120.500 0.030 0.000 2.081 477 R HA -0.079 4.266 4.340 0.008 0.000 0.235 477 R C 2.444 178.695 176.300 -0.082 0.000 1.131 477 R CA 1.101 57.188 56.100 -0.022 0.000 0.960 477 R CB -0.135 30.152 30.300 -0.022 0.000 0.856 477 R HN 0.070 nan 8.270 nan 0.000 0.436 478 V N 1.491 121.295 119.914 -0.184 0.000 2.358 478 V HA -0.224 3.901 4.120 0.008 0.000 0.246 478 V C 2.330 178.376 176.094 -0.079 0.000 1.047 478 V CA 1.544 63.745 62.300 -0.165 0.000 1.035 478 V CB -0.431 31.245 31.823 -0.245 0.000 0.658 478 V HN 0.291 nan 8.190 nan 0.000 0.452 479 L N -0.131 121.060 121.223 -0.053 0.000 2.042 479 L HA -0.223 4.122 4.340 0.008 0.000 0.210 479 L C 2.401 179.281 176.870 0.017 0.000 1.076 479 L CA 1.658 56.495 54.840 -0.004 0.000 0.749 479 L CB -0.694 41.384 42.059 0.032 0.000 0.893 479 L HN 0.351 nan 8.230 nan 0.000 0.432 480 D N -0.084 120.330 120.400 0.023 0.000 2.117 480 D HA -0.161 4.484 4.640 0.008 0.000 0.197 480 D C 2.209 178.515 176.300 0.010 0.000 0.987 480 D CA 1.023 55.038 54.000 0.025 0.000 0.829 480 D CB -0.042 40.773 40.800 0.025 0.000 0.961 480 D HN 0.232 nan 8.370 nan 0.000 0.460 481 K N 0.274 120.669 120.400 -0.009 0.000 2.097 481 K HA -0.080 4.245 4.320 0.008 0.000 0.206 481 K C 2.293 178.884 176.600 -0.015 0.000 1.049 481 K CA 0.655 56.932 56.287 -0.017 0.000 0.933 481 K CB -0.129 32.350 32.500 -0.035 0.000 0.717 481 K HN 0.250 nan 8.250 nan 0.000 0.442 482 I N 0.786 121.346 120.570 -0.016 0.000 2.315 482 I HA -0.222 3.954 4.170 0.008 0.000 0.248 482 I C 2.187 178.306 176.117 0.005 0.000 1.117 482 I CA 1.116 62.408 61.300 -0.014 0.000 1.404 482 I CB -0.562 37.426 38.000 -0.020 0.000 1.071 482 I HN 0.120 nan 8.210 nan 0.000 0.419 483 T N 0.293 114.857 114.554 0.018 0.000 2.684 483 T HA -0.188 4.167 4.350 0.008 0.000 0.267 483 T C 1.496 176.222 174.700 0.042 0.000 1.036 483 T CA 1.689 63.810 62.100 0.034 0.000 1.148 483 T CB -0.379 68.515 68.868 0.043 0.000 0.863 483 T HN 0.303 nan 8.240 nan 0.000 0.436 484 D N 0.989 121.411 120.400 0.036 0.000 2.133 484 D HA -0.089 4.556 4.640 0.008 0.000 0.195 484 D C 2.318 178.652 176.300 0.058 0.000 0.997 484 D CA 1.360 55.387 54.000 0.046 0.000 0.840 484 D CB -0.699 40.115 40.800 0.024 0.000 0.947 484 D HN 0.354 nan 8.370 nan 0.000 0.452 485 T N 0.810 115.381 114.554 0.028 0.000 2.777 485 T HA -0.041 4.314 4.350 0.008 0.000 0.266 485 T C 2.234 176.972 174.700 0.063 0.000 1.040 485 T CA 0.398 62.515 62.100 0.028 0.000 1.141 485 T CB -0.280 68.582 68.868 -0.010 0.000 0.868 485 T HN 0.109 nan 8.240 nan 0.000 0.444 486 L N 0.479 121.727 121.223 0.041 0.000 2.046 486 L HA -0.076 4.269 4.340 0.008 0.000 0.208 486 L C 2.436 179.337 176.870 0.051 0.000 1.077 486 L CA 0.911 55.772 54.840 0.035 0.000 0.747 486 L CB -0.407 41.666 42.059 0.024 0.000 0.896 486 L HN 0.243 nan 8.230 nan 0.000 0.432 487 I N -0.809 119.802 120.570 0.067 0.000 2.315 487 I HA -0.301 3.874 4.170 0.008 0.000 0.248 487 I C 2.415 178.565 176.117 0.055 0.000 1.117 487 I CA 1.531 62.866 61.300 0.058 0.000 1.404 487 I CB -1.113 36.933 38.000 0.076 0.000 1.071 487 I HN 0.367 nan 8.210 nan 0.000 0.419 488 H N 1.035 120.106 119.070 0.000 0.000 2.353 488 H HA -0.105 4.456 4.556 0.008 0.000 0.300 488 H C 2.284 177.608 175.328 -0.007 0.000 1.090 488 H CA 1.602 57.648 56.048 -0.003 0.000 1.327 488 H CB -0.013 29.748 29.762 -0.001 0.000 1.383 488 H HN 0.173 nan 8.280 nan 0.000 0.508 489 L N -0.472 120.817 121.223 0.110 0.000 2.042 489 L HA -0.238 4.107 4.340 0.008 0.000 0.210 489 L C 2.550 179.408 176.870 -0.020 0.000 1.076 489 L CA 1.616 56.481 54.840 0.041 0.000 0.749 489 L CB -0.362 41.722 42.059 0.041 0.000 0.893 489 L HN 0.425 nan 8.230 nan 0.000 0.432 490 M N -0.963 118.624 119.600 -0.021 0.000 2.132 490 M HA -0.149 4.336 4.480 0.008 0.000 0.263 490 M C 2.535 178.793 176.300 -0.070 0.000 1.065 490 M CA 1.698 56.976 55.300 -0.036 0.000 1.122 490 M CB -0.503 32.081 32.600 -0.026 0.000 1.365 490 M HN 0.308 nan 8.290 nan 0.000 0.411 491 A N 0.599 123.356 122.820 -0.105 0.000 1.902 491 A HA -0.171 4.154 4.320 0.008 0.000 0.217 491 A C 2.152 179.645 177.584 -0.151 0.000 1.181 491 A CA 1.650 53.603 52.037 -0.139 0.000 0.623 491 A CB -0.568 18.326 19.000 -0.177 0.000 0.818 491 A HN 0.390 nan 8.150 nan 0.000 0.443 492 K N -0.510 119.774 120.400 -0.195 0.000 2.103 492 K HA -0.104 4.221 4.320 0.008 0.000 0.207 492 K C 1.925 178.481 176.600 -0.073 0.000 1.048 492 K CA 1.135 57.336 56.287 -0.143 0.000 0.930 492 K CB -0.275 32.155 32.500 -0.117 0.000 0.716 492 K HN 0.455 nan 8.250 nan 0.000 0.444 493 A N 0.069 122.854 122.820 -0.058 0.000 2.235 493 A HA 0.137 4.462 4.320 0.008 0.000 0.208 493 A C 1.307 178.870 177.584 -0.035 0.000 1.172 493 A CA 0.995 53.012 52.037 -0.034 0.000 0.786 493 A CB -0.269 18.718 19.000 -0.022 0.000 0.804 493 A HN 0.450 nan 8.150 nan 0.000 0.479 494 G N -1.888 106.883 108.800 -0.048 0.000 2.157 494 G HA2 -0.176 3.790 3.960 0.008 0.000 0.248 494 G HA3 -0.176 3.790 3.960 0.008 0.000 0.248 494 G C -0.069 174.806 174.900 -0.043 0.000 0.979 494 G CA 0.115 45.189 45.100 -0.043 0.000 0.650 494 G HN 0.343 nan 8.290 nan 0.000 0.529 495 L N 2.292 123.486 121.223 -0.048 0.000 2.456 495 L HA 0.463 4.809 4.340 0.008 0.000 0.272 495 L C 1.784 178.615 176.870 -0.064 0.000 1.189 495 L CA 0.902 55.712 54.840 -0.050 0.000 0.846 495 L CB 0.514 42.543 42.059 -0.051 0.000 1.111 495 L HN 0.475 nan 8.230 nan 0.000 0.475 496 T N 0.136 114.655 114.554 -0.058 0.000 2.748 496 T HA 0.145 4.500 4.350 0.008 0.000 0.304 496 T C 1.529 176.163 174.700 -0.111 0.000 1.041 496 T CA -0.458 61.603 62.100 -0.066 0.000 1.033 496 T CB 0.358 69.198 68.868 -0.046 0.000 0.995 496 T HN 0.456 nan 8.240 nan 0.000 0.536 497 L N 0.362 121.509 121.223 -0.127 0.000 2.042 497 L HA -0.156 4.189 4.340 0.008 0.000 0.210 497 L C 3.267 179.955 176.870 -0.304 0.000 1.076 497 L CA 1.826 56.521 54.840 -0.243 0.000 0.749 497 L CB -0.630 41.337 42.059 -0.153 0.000 0.893 497 L HN 0.861 nan 8.230 nan 0.000 0.432 498 Q N -0.158 119.575 119.800 -0.113 0.000 2.084 498 Q HA -0.273 4.072 4.340 0.008 0.000 0.202 498 Q C 2.200 178.178 176.000 -0.036 0.000 0.978 498 Q CA 1.758 57.544 55.803 -0.029 0.000 0.844 498 Q CB 0.031 28.775 28.738 0.009 0.000 0.898 498 Q HN 0.564 nan 8.270 nan 0.000 0.426 499 Q N -0.326 119.441 119.800 -0.055 0.000 2.167 499 Q HA -0.186 4.159 4.340 0.008 0.000 0.202 499 Q C 2.108 178.081 176.000 -0.045 0.000 0.970 499 Q CA 1.311 57.094 55.803 -0.034 0.000 0.855 499 Q CB 0.063 28.781 28.738 -0.032 0.000 0.911 499 Q HN 0.463 nan 8.270 nan 0.000 0.438 500 Q N -0.319 119.411 119.800 -0.117 0.000 2.020 500 Q HA -0.201 4.145 4.340 0.008 0.000 0.202 500 Q C 1.759 177.739 176.000 -0.033 0.000 0.982 500 Q CA 1.613 57.345 55.803 -0.118 0.000 0.838 500 Q CB -0.154 28.447 28.738 -0.229 0.000 0.899 500 Q HN 0.616 nan 8.270 nan 0.000 0.423 501 H N -0.050 119.027 119.070 0.011 0.000 2.389 501 H HA -0.092 4.469 4.556 0.009 0.000 0.299 501 H C 2.243 177.581 175.328 0.017 0.000 1.081 501 H CA 0.923 56.980 56.048 0.014 0.000 1.345 501 H CB 0.191 29.960 29.762 0.013 0.000 1.393 501 H HN 0.273 nan 8.280 nan 0.000 0.520 502 Q N 0.444 120.320 119.800 0.128 0.000 2.061 502 Q HA -0.176 4.169 4.340 0.008 0.000 0.204 502 Q C 2.399 178.437 176.000 0.062 0.000 0.984 502 Q CA 1.213 57.062 55.803 0.077 0.000 0.846 502 Q CB -0.034 28.734 28.738 0.051 0.000 0.902 502 Q HN 0.373 nan 8.270 nan 0.000 0.421 503 R N 0.437 120.967 120.500 0.051 0.000 2.075 503 R HA -0.153 4.192 4.340 0.008 0.000 0.232 503 R C 2.292 178.626 176.300 0.057 0.000 1.126 503 R CA 0.830 56.958 56.100 0.046 0.000 0.963 503 R CB -0.243 30.075 30.300 0.029 0.000 0.858 503 R HN 0.204 nan 8.270 nan 0.000 0.435 504 L N 0.963 122.226 121.223 0.067 0.000 1.990 504 L HA -0.175 4.170 4.340 0.008 0.000 0.213 504 L C 2.290 179.203 176.870 0.071 0.000 1.072 504 L CA 2.406 57.289 54.840 0.072 0.000 0.755 504 L CB -0.887 41.231 42.059 0.098 0.000 0.889 504 L HN 0.256 nan 8.230 nan 0.000 0.432 505 A N -1.249 121.615 122.820 0.072 0.000 1.908 505 A HA -0.300 4.025 4.320 0.008 0.000 0.218 505 A C 2.192 179.812 177.584 0.061 0.000 1.181 505 A CA 2.025 54.098 52.037 0.060 0.000 0.627 505 A CB -0.703 18.329 19.000 0.052 0.000 0.818 505 A HN 0.696 nan 8.150 nan 0.000 0.445 506 Q N -0.461 119.377 119.800 0.063 0.000 2.096 506 Q HA -0.120 4.225 4.340 0.008 0.000 0.204 506 Q C 2.098 178.155 176.000 0.095 0.000 0.982 506 Q CA 1.636 57.480 55.803 0.069 0.000 0.850 506 Q CB -0.347 28.431 28.738 0.066 0.000 0.901 506 Q HN 0.700 nan 8.270 nan 0.000 0.422 507 L N 0.005 121.286 121.223 0.097 0.000 2.056 507 L HA -0.177 4.168 4.340 0.008 0.000 0.207 507 L C 2.215 179.158 176.870 0.122 0.000 1.078 507 L CA 0.906 55.819 54.840 0.122 0.000 0.749 507 L CB -0.375 41.731 42.059 0.078 0.000 0.901 507 L HN 0.272 nan 8.230 nan 0.000 0.433 508 L N -0.652 120.625 121.223 0.091 0.000 2.217 508 L HA -0.168 4.177 4.340 0.008 0.000 0.211 508 L C 2.436 179.358 176.870 0.086 0.000 1.107 508 L CA 0.750 55.642 54.840 0.086 0.000 0.783 508 L CB -0.347 41.756 42.059 0.072 0.000 0.919 508 L HN 0.274 nan 8.230 nan 0.000 0.442 509 L N -0.273 120.997 121.223 0.078 0.000 2.141 509 L HA -0.190 4.155 4.340 0.008 0.000 0.209 509 L C 2.431 179.352 176.870 0.085 0.000 1.094 509 L CA 1.125 56.005 54.840 0.067 0.000 0.763 509 L CB -0.319 41.768 42.059 0.047 0.000 0.908 509 L HN 0.247 nan 8.230 nan 0.000 0.437 510 I N -0.210 120.429 120.570 0.115 0.000 2.361 510 I HA -0.304 3.871 4.170 0.008 0.000 0.251 510 I C 2.287 178.497 176.117 0.155 0.000 1.133 510 I CA 1.139 62.524 61.300 0.142 0.000 1.413 510 I CB -0.232 37.892 38.000 0.207 0.000 1.073 510 I HN 0.254 nan 8.210 nan 0.000 0.424 511 L N -0.166 121.140 121.223 0.138 0.000 2.191 511 L HA -0.192 4.153 4.340 0.008 0.000 0.212 511 L C 2.687 179.608 176.870 0.087 0.000 1.103 511 L CA 1.161 56.068 54.840 0.111 0.000 0.769 511 L CB -0.667 41.452 42.059 0.099 0.000 0.908 511 L HN 0.286 nan 8.230 nan 0.000 0.438 512 S N -0.609 115.145 115.700 0.089 0.000 2.368 512 S HA -0.251 4.224 4.470 0.008 0.000 0.224 512 S C 2.051 176.713 174.600 0.104 0.000 1.029 512 S CA 1.311 59.556 58.200 0.076 0.000 0.988 512 S CB -0.204 63.031 63.200 0.058 0.000 0.838 512 S HN 0.586 nan 8.310 nan 0.000 0.462 513 H N 1.135 120.217 119.070 0.019 0.000 2.321 513 H HA 0.092 4.653 4.556 0.008 0.000 0.300 513 H C 1.858 177.211 175.328 0.042 0.000 1.087 513 H CA 2.167 58.228 56.048 0.021 0.000 1.319 513 H CB -0.505 29.244 29.762 -0.022 0.000 1.379 513 H HN 0.453 nan 8.280 nan 0.000 0.501 514 I N -0.176 120.366 120.570 -0.046 0.000 2.208 514 I HA -0.274 3.901 4.170 0.008 0.000 0.245 514 I C 2.645 178.696 176.117 -0.110 0.000 1.097 514 I CA 1.440 62.674 61.300 -0.110 0.000 1.363 514 I CB -0.261 37.734 38.000 -0.008 0.000 1.051 514 I HN 0.195 nan 8.210 nan 0.000 0.413 515 R N 0.585 121.061 120.500 -0.040 0.000 2.083 515 R HA -0.265 4.080 4.340 0.008 0.000 0.237 515 R C 2.395 178.659 176.300 -0.060 0.000 1.137 515 R CA 1.976 58.053 56.100 -0.038 0.000 0.951 515 R CB -0.767 29.540 30.300 0.012 0.000 0.851 515 R HN 0.383 nan 8.270 nan 0.000 0.434 516 H N -0.286 118.708 119.070 -0.127 0.000 2.319 516 H HA -0.115 4.446 4.556 0.008 0.000 0.297 516 H C 1.863 177.080 175.328 -0.186 0.000 1.097 516 H CA 2.733 58.702 56.048 -0.133 0.000 1.285 516 H CB -0.129 29.566 29.762 -0.110 0.000 1.368 516 H HN 0.209 nan 8.280 nan 0.000 0.495 517 M N -1.098 118.337 119.600 -0.273 0.000 2.117 517 M HA -0.191 4.294 4.480 0.008 0.000 0.262 517 M C 2.656 178.796 176.300 -0.266 0.000 1.065 517 M CA 1.656 56.776 55.300 -0.299 0.000 1.114 517 M CB -0.335 32.074 32.600 -0.318 0.000 1.361 517 M HN 0.297 nan 8.290 nan 0.000 0.408 518 S N 0.748 116.296 115.700 -0.254 0.000 2.359 518 S HA -0.177 4.299 4.470 0.008 0.000 0.224 518 S C 1.440 175.865 174.600 -0.291 0.000 1.035 518 S CA 1.978 60.002 58.200 -0.294 0.000 1.018 518 S CB -0.460 62.566 63.200 -0.290 0.000 0.876 518 S HN 0.535 nan 8.310 nan 0.000 0.448 519 N N 0.273 118.824 118.700 -0.249 0.000 2.084 519 N HA -0.085 4.660 4.740 0.008 0.000 0.190 519 N C 1.836 177.220 175.510 -0.210 0.000 1.030 519 N CA 1.223 54.146 53.050 -0.213 0.000 0.849 519 N CB -0.042 38.334 38.487 -0.185 0.000 1.012 519 N HN 0.244 nan 8.380 nan 0.000 0.423 520 K N 0.584 120.823 120.400 -0.268 0.000 2.057 520 K HA -0.024 4.301 4.320 0.008 0.000 0.206 520 K C 2.150 178.691 176.600 -0.098 0.000 1.050 520 K CA 1.064 57.237 56.287 -0.190 0.000 0.935 520 K CB -0.926 31.436 32.500 -0.231 0.000 0.715 520 K HN 0.249 nan 8.250 nan 0.000 0.439 521 G N 1.048 109.769 108.800 -0.132 0.000 2.422 521 G HA2 -0.265 3.700 3.960 0.008 0.000 0.218 521 G HA3 -0.265 3.700 3.960 0.008 0.000 0.218 521 G C 1.636 176.516 174.900 -0.034 0.000 1.146 521 G CA 0.903 45.958 45.100 -0.075 0.000 0.769 521 G HN 0.186 nan 8.290 nan 0.000 0.547 522 M N 0.420 119.945 119.600 -0.125 0.000 2.132 522 M HA 0.059 4.544 4.480 0.008 0.000 0.263 522 M C 2.352 178.669 176.300 0.028 0.000 1.065 522 M CA 1.131 56.374 55.300 -0.094 0.000 1.122 522 M CB -0.166 32.291 32.600 -0.237 0.000 1.365 522 M HN 0.088 nan 8.290 nan 0.000 0.411 523 E N -0.951 119.258 120.200 0.014 0.000 2.110 523 E HA -0.249 4.106 4.350 0.008 0.000 0.193 523 E C 2.122 178.802 176.600 0.134 0.000 0.988 523 E CA 1.258 57.699 56.400 0.068 0.000 0.804 523 E CB -0.761 28.954 29.700 0.027 0.000 0.745 523 E HN 0.676 nan 8.360 nan 0.000 0.458 524 H N 0.626 119.715 119.070 0.032 0.000 2.326 524 H HA -0.106 4.455 4.556 0.008 0.000 0.301 524 H C 2.265 177.625 175.328 0.052 0.000 1.081 524 H CA 1.241 57.310 56.048 0.035 0.000 1.334 524 H CB -0.037 29.730 29.762 0.009 0.000 1.385 524 H HN 0.091 nan 8.280 nan 0.000 0.504 525 L N 0.776 122.050 121.223 0.085 0.000 2.042 525 L HA -0.222 4.123 4.340 0.008 0.000 0.210 525 L C 2.469 179.356 176.870 0.029 0.000 1.076 525 L CA 1.891 56.763 54.840 0.052 0.000 0.749 525 L CB -1.328 40.822 42.059 0.153 0.000 0.893 525 L HN 0.298 nan 8.230 nan 0.000 0.432 526 Y N 0.003 120.289 120.300 -0.023 0.000 2.128 526 Y HA -0.330 4.225 4.550 0.008 0.000 0.284 526 Y C 2.882 178.748 175.900 -0.056 0.000 1.154 526 Y CA 2.378 60.467 58.100 -0.018 0.000 1.149 526 Y CB -0.375 38.088 38.460 0.004 0.000 0.976 526 Y HN 0.469 nan 8.280 nan 0.000 0.505 527 S N -0.330 115.348 115.700 -0.037 0.000 2.400 527 S HA -0.224 4.251 4.470 0.008 0.000 0.232 527 S C 1.885 176.348 174.600 -0.227 0.000 1.025 527 S CA 1.507 59.622 58.200 -0.142 0.000 0.993 527 S CB -0.457 62.692 63.200 -0.085 0.000 0.808 527 S HN 0.444 nan 8.310 nan 0.000 0.478 528 M N 1.439 120.881 119.600 -0.265 0.000 2.200 528 M HA 0.138 4.623 4.480 0.008 0.000 0.265 528 M C 2.355 178.551 176.300 -0.173 0.000 1.066 528 M CA 1.181 56.344 55.300 -0.229 0.000 1.127 528 M CB -1.069 31.383 32.600 -0.246 0.000 1.379 528 M HN 0.409 nan 8.290 nan 0.000 0.420 529 K N 0.311 120.599 120.400 -0.187 0.000 2.026 529 K HA -0.137 4.188 4.320 0.008 0.000 0.208 529 K C 1.966 178.432 176.600 -0.223 0.000 1.048 529 K CA 1.599 57.776 56.287 -0.182 0.000 0.929 529 K CB -0.311 32.078 32.500 -0.184 0.000 0.713 529 K HN 0.357 nan 8.250 nan 0.000 0.439 530 C N 1.049 120.147 119.300 -0.337 0.000 2.425 530 C HA -0.021 4.445 4.460 0.008 0.000 0.277 530 C C 2.643 177.532 174.990 -0.168 0.000 1.280 530 C CA 0.644 59.487 59.018 -0.292 0.000 1.744 530 C CB -0.610 26.900 27.740 -0.383 0.000 1.989 530 C HN 0.521 nan 8.230 nan 0.000 0.491 531 K N 0.684 120.994 120.400 -0.150 0.000 2.360 531 K HA -0.079 4.246 4.320 0.008 0.000 0.201 531 K C 0.458 177.009 176.600 -0.083 0.000 1.046 531 K CA 0.636 56.862 56.287 -0.100 0.000 0.945 531 K CB -0.324 32.119 32.500 -0.096 0.000 0.750 531 K HN 0.596 nan 8.250 nan 0.000 0.464 532 N N -0.515 118.129 118.700 -0.093 0.000 2.725 532 N HA -0.192 4.553 4.740 0.008 0.000 0.249 532 N C 0.423 175.899 175.510 -0.057 0.000 1.103 532 N CA 0.262 53.270 53.050 -0.071 0.000 0.707 532 N CB -0.925 37.529 38.487 -0.056 0.000 1.043 532 N HN -0.010 nan 8.380 nan 0.000 0.553 533 V N -0.441 119.435 119.914 -0.063 0.000 2.548 533 V HA -0.069 4.056 4.120 0.008 0.000 0.249 533 V C 0.848 176.916 176.094 -0.043 0.000 1.055 533 V CA 1.375 63.646 62.300 -0.049 0.000 1.065 533 V CB 0.381 32.172 31.823 -0.053 0.000 0.681 533 V HN 0.221 nan 8.190 nan 0.000 0.462 534 V N 0.811 120.696 119.914 -0.049 0.000 2.638 534 V HA 0.430 4.555 4.120 0.008 0.000 0.306 534 V C -2.654 173.417 176.094 -0.039 0.000 1.052 534 V CA -1.935 60.341 62.300 -0.041 0.000 0.885 534 V CB 1.538 33.336 31.823 -0.041 0.000 0.999 534 V HN 0.178 nan 8.190 nan 0.000 0.424 535 P HA 0.340 nan 4.420 nan 0.000 0.276 535 P C -0.772 176.512 177.300 -0.026 0.000 1.264 535 P CA -0.009 63.075 63.100 -0.028 0.000 0.769 535 P CB 0.753 32.439 31.700 -0.023 0.000 0.840 536 L N 2.356 123.563 121.223 -0.027 0.000 2.334 536 L HA 0.289 4.634 4.340 0.008 0.000 0.277 536 L C 1.385 178.238 176.870 -0.028 0.000 1.075 536 L CA -0.774 54.051 54.840 -0.025 0.000 0.804 536 L CB 1.075 43.121 42.059 -0.021 0.000 1.174 536 L HN 0.427 nan 8.230 nan 0.000 0.438 537 S N 0.205 115.885 115.700 -0.032 0.000 2.576 537 S HA -0.014 4.461 4.470 0.008 0.000 0.272 537 S C 0.712 175.286 174.600 -0.043 0.000 1.352 537 S CA -0.563 57.616 58.200 -0.035 0.000 1.021 537 S CB 0.846 64.022 63.200 -0.039 0.000 0.887 537 S HN 0.622 nan 8.310 nan 0.000 0.542 538 D N 0.648 121.026 120.400 -0.036 0.000 2.123 538 D HA -0.120 4.525 4.640 0.008 0.000 0.196 538 D C 1.757 178.024 176.300 -0.055 0.000 0.992 538 D CA 1.274 55.253 54.000 -0.036 0.000 0.833 538 D CB -0.336 40.449 40.800 -0.025 0.000 0.954 538 D HN 0.535 nan 8.370 nan 0.000 0.455 539 L N 0.614 121.795 121.223 -0.070 0.000 2.046 539 L HA -0.116 4.229 4.340 0.008 0.000 0.208 539 L C 2.120 178.884 176.870 -0.177 0.000 1.077 539 L CA 1.257 56.033 54.840 -0.106 0.000 0.747 539 L CB -0.605 41.393 42.059 -0.100 0.000 0.896 539 L HN -0.029 nan 8.230 nan 0.000 0.432 540 L N -1.036 120.082 121.223 -0.176 0.000 2.083 540 L HA -0.148 4.197 4.340 0.008 0.000 0.209 540 L C 2.240 179.007 176.870 -0.171 0.000 1.083 540 L CA 1.561 56.251 54.840 -0.251 0.000 0.752 540 L CB -0.773 41.192 42.059 -0.157 0.000 0.899 540 L HN 0.229 nan 8.230 nan 0.000 0.433 541 L N -0.373 120.801 121.223 -0.083 0.000 2.083 541 L HA -0.194 4.152 4.340 0.008 0.000 0.209 541 L C 2.548 179.409 176.870 -0.015 0.000 1.083 541 L CA 1.600 56.426 54.840 -0.024 0.000 0.752 541 L CB -1.277 40.775 42.059 -0.012 0.000 0.899 541 L HN 0.438 nan 8.230 nan 0.000 0.433 542 E N -1.430 118.739 120.200 -0.052 0.000 2.106 542 E HA -0.191 4.164 4.350 0.008 0.000 0.192 542 E C 2.183 178.758 176.600 -0.041 0.000 0.984 542 E CA 0.806 57.185 56.400 -0.034 0.000 0.806 542 E CB 0.002 29.676 29.700 -0.043 0.000 0.750 542 E HN 0.312 nan 8.360 nan 0.000 0.458 543 M N 0.328 119.825 119.600 -0.171 0.000 2.132 543 M HA -0.105 4.380 4.480 0.008 0.000 0.263 543 M C 2.413 178.792 176.300 0.132 0.000 1.065 543 M CA 0.960 56.096 55.300 -0.274 0.000 1.122 543 M CB -0.924 30.989 32.600 -1.145 0.000 1.365 543 M HN 0.158 nan 8.290 nan 0.000 0.411 544 L N 1.052 122.346 121.223 0.119 0.000 1.994 544 L HA -0.183 4.162 4.340 0.008 0.000 0.208 544 L C 1.938 178.969 176.870 0.268 0.000 1.071 544 L CA 2.251 57.273 54.840 0.302 0.000 0.745 544 L CB -1.109 41.092 42.059 0.236 0.000 0.892 544 L HN 0.288 nan 8.230 nan 0.000 0.431 545 D N -0.560 119.943 120.400 0.171 0.000 2.190 545 D HA -0.209 4.436 4.640 0.008 0.000 0.200 545 D C 2.088 178.465 176.300 0.127 0.000 0.992 545 D CA 1.250 55.333 54.000 0.138 0.000 0.854 545 D CB -0.033 40.821 40.800 0.091 0.000 0.936 545 D HN 0.494 nan 8.370 nan 0.000 0.462 546 A N -0.628 122.279 122.820 0.144 0.000 2.024 546 A HA -0.197 4.128 4.320 0.008 0.000 0.220 546 A C 1.774 179.356 177.584 -0.003 0.000 1.164 546 A CA 1.255 53.339 52.037 0.078 0.000 0.643 546 A CB -0.749 18.303 19.000 0.086 0.000 0.806 546 A HN 0.484 nan 8.150 nan 0.000 0.451 547 H N -1.395 117.731 119.070 0.094 0.000 2.539 547 H HA 0.134 4.695 4.556 0.008 0.000 0.267 547 H C 0.873 176.200 175.328 -0.001 0.000 0.982 547 H CA 0.460 56.538 56.048 0.051 0.000 1.146 547 H CB 0.410 30.210 29.762 0.063 0.000 1.382 547 H HN 0.373 nan 8.280 nan 0.000 0.577 548 R N -0.339 120.198 120.500 0.062 0.000 2.531 548 R HA 0.178 4.524 4.340 0.008 0.000 0.316 548 R C 1.001 177.308 176.300 0.010 0.000 0.955 548 R CA -0.003 56.098 56.100 0.003 0.000 1.120 548 R CB -0.247 30.022 30.300 -0.052 0.000 1.361 548 R HN 0.015 nan 8.270 nan 0.000 0.534 549 L N 0.000 121.236 121.223 0.022 0.000 2.949 549 L HA 0.000 4.345 4.340 0.008 0.000 0.249 549 L CA 0.000 54.856 54.840 0.026 0.000 0.813 549 L CB 0.000 42.080 42.059 0.035 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502