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 2qab_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHR 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 0.000 174.637 174.600 0.062 0.000 1.055 305 S CA 0.000 58.236 58.200 0.060 0.000 1.107 305 S CB 0.000 63.297 63.200 0.162 0.000 0.593 306 L N 1.300 122.553 121.223 0.049 0.000 2.375 306 L HA 0.196 4.527 4.340 -0.014 0.000 0.215 306 L C 2.412 179.300 176.870 0.031 0.000 1.108 306 L CA 1.534 56.392 54.840 0.031 0.000 0.830 306 L CB -1.696 40.375 42.059 0.019 0.000 0.959 306 L HN 0.895 nan 8.230 nan 0.000 0.457 307 A N -0.508 122.343 122.820 0.051 0.000 2.066 307 A HA -0.093 4.218 4.320 -0.014 0.000 0.218 307 A C 2.052 179.638 177.584 0.003 0.000 1.157 307 A CA 0.753 52.807 52.037 0.028 0.000 0.670 307 A CB -0.274 18.752 19.000 0.042 0.000 0.804 307 A HN 0.258 nan 8.150 nan 0.000 0.453 308 L N 0.414 121.647 121.223 0.015 0.000 2.376 308 L HA -0.033 4.298 4.340 -0.014 0.000 0.219 308 L C 2.413 179.279 176.870 -0.007 0.000 1.133 308 L CA 2.056 56.892 54.840 -0.007 0.000 0.816 308 L CB -0.548 41.517 42.059 0.011 0.000 0.933 308 L HN 0.569 nan 8.230 nan 0.000 0.449 309 S N -2.601 113.099 115.700 -0.001 0.000 2.540 309 S HA 0.146 4.608 4.470 -0.014 0.000 0.218 309 S C 0.710 175.301 174.600 -0.014 0.000 0.977 309 S CA -0.475 57.721 58.200 -0.006 0.000 0.918 309 S CB -0.013 63.187 63.200 -0.000 0.000 0.806 309 S HN 0.025 nan 8.310 nan 0.000 0.496 310 L N 4.082 125.295 121.223 -0.017 0.000 2.506 310 L HA 0.251 4.582 4.340 -0.014 0.000 0.281 310 L C 1.218 178.064 176.870 -0.041 0.000 1.228 310 L CA 0.602 55.427 54.840 -0.025 0.000 0.850 310 L CB 0.251 42.295 42.059 -0.024 0.000 1.110 310 L HN 0.537 nan 8.230 nan 0.000 0.496 311 T N -0.094 114.430 114.554 -0.051 0.000 2.847 311 T HA 0.520 4.861 4.350 -0.014 0.000 0.279 311 T C 1.257 175.887 174.700 -0.116 0.000 0.984 311 T CA -0.191 61.858 62.100 -0.086 0.000 0.988 311 T CB 0.895 69.710 68.868 -0.089 0.000 1.040 311 T HN 0.628 nan 8.240 nan 0.000 0.528 312 A N 1.037 123.733 122.820 -0.207 0.000 1.865 312 A HA -0.109 4.203 4.320 -0.014 0.000 0.217 312 A C 2.060 179.542 177.584 -0.171 0.000 1.191 312 A CA 1.969 53.851 52.037 -0.258 0.000 0.623 312 A CB -1.297 17.344 19.000 -0.597 0.000 0.826 312 A HN 0.922 nan 8.150 nan 0.000 0.444 313 D N -0.590 119.691 120.400 -0.198 0.000 2.158 313 D HA -0.161 4.470 4.640 -0.014 0.000 0.197 313 D C 2.133 178.427 176.300 -0.010 0.000 0.995 313 D CA 1.557 55.542 54.000 -0.025 0.000 0.846 313 D CB -0.310 40.489 40.800 -0.002 0.000 0.941 313 D HN 0.672 nan 8.370 nan 0.000 0.456 314 Q N -0.931 118.849 119.800 -0.033 0.000 2.331 314 Q HA 0.012 4.343 4.340 -0.014 0.000 0.203 314 Q C 1.898 177.890 176.000 -0.014 0.000 0.944 314 Q CA 0.327 56.120 55.803 -0.017 0.000 0.892 314 Q CB 0.075 28.800 28.738 -0.022 0.000 0.983 314 Q HN 0.174 nan 8.270 nan 0.000 0.482 315 M N 0.062 119.648 119.600 -0.023 0.000 2.077 315 M HA -0.120 4.351 4.480 -0.014 0.000 0.261 315 M C 1.860 178.157 176.300 -0.004 0.000 1.070 315 M CA 1.477 56.766 55.300 -0.018 0.000 1.125 315 M CB -0.239 32.346 32.600 -0.025 0.000 1.339 315 M HN -0.016 nan 8.290 nan 0.000 0.409 316 V N -0.266 119.653 119.914 0.009 0.000 2.255 316 V HA -0.300 3.811 4.120 -0.014 0.000 0.247 316 V C 2.361 178.469 176.094 0.022 0.000 1.051 316 V CA 2.203 64.515 62.300 0.020 0.000 1.018 316 V CB -1.325 30.524 31.823 0.045 0.000 0.641 316 V HN 0.563 nan 8.190 nan 0.000 0.445 317 S N 0.115 115.829 115.700 0.024 0.000 2.365 317 S HA -0.272 4.190 4.470 -0.014 0.000 0.225 317 S C 2.198 176.814 174.600 0.027 0.000 1.039 317 S CA 1.717 59.934 58.200 0.027 0.000 1.033 317 S CB -0.625 62.588 63.200 0.022 0.000 0.887 317 S HN 0.686 nan 8.310 nan 0.000 0.447 318 A N 1.243 124.073 122.820 0.016 0.000 1.902 318 A HA -0.002 4.309 4.320 -0.014 0.000 0.217 318 A C 2.150 179.747 177.584 0.021 0.000 1.181 318 A CA 1.199 53.244 52.037 0.012 0.000 0.623 318 A CB -0.711 18.287 19.000 -0.004 0.000 0.818 318 A HN 0.457 nan 8.150 nan 0.000 0.443 319 L N -0.645 120.591 121.223 0.021 0.000 2.056 319 L HA -0.149 4.183 4.340 -0.014 0.000 0.207 319 L C 2.568 179.488 176.870 0.083 0.000 1.078 319 L CA 0.931 55.800 54.840 0.048 0.000 0.749 319 L CB -0.606 41.465 42.059 0.020 0.000 0.901 319 L HN 0.363 nan 8.230 nan 0.000 0.433 320 L N -0.288 120.969 121.223 0.057 0.000 2.083 320 L HA -0.248 4.083 4.340 -0.014 0.000 0.209 320 L C 2.047 178.969 176.870 0.087 0.000 1.083 320 L CA 1.387 56.269 54.840 0.069 0.000 0.752 320 L CB -0.591 41.502 42.059 0.057 0.000 0.899 320 L HN 0.281 nan 8.230 nan 0.000 0.433 321 D N 0.058 120.504 120.400 0.075 0.000 2.144 321 D HA -0.112 4.519 4.640 -0.014 0.000 0.200 321 D C 2.110 178.473 176.300 0.105 0.000 0.978 321 D CA 1.226 55.273 54.000 0.077 0.000 0.833 321 D CB 0.011 40.845 40.800 0.056 0.000 0.961 321 D HN 0.274 nan 8.370 nan 0.000 0.470 322 A N 0.485 123.382 122.820 0.128 0.000 2.206 322 A HA -0.055 4.257 4.320 -0.014 0.000 0.211 322 A C 0.824 178.615 177.584 0.344 0.000 1.158 322 A CA 0.332 52.483 52.037 0.191 0.000 0.761 322 A CB -0.114 18.954 19.000 0.113 0.000 0.801 322 A HN -0.015 nan 8.150 nan 0.000 0.473 323 E N 1.601 121.951 120.200 0.251 0.000 2.529 323 E HA 0.078 4.419 4.350 -0.014 0.000 0.259 323 E C -2.103 174.581 176.600 0.140 0.000 0.966 323 E CA -1.051 55.453 56.400 0.174 0.000 0.937 323 E CB 0.309 30.084 29.700 0.124 0.000 0.923 323 E HN 0.376 nan 8.360 nan 0.000 0.468 324 P HA 0.228 nan 4.420 nan 0.000 0.274 324 P C -2.374 174.923 177.300 -0.006 0.000 1.246 324 P CA -1.161 61.975 63.100 0.060 0.000 0.795 324 P CB -0.261 31.452 31.700 0.023 0.000 1.006 325 P HA 0.297 nan 4.420 nan 0.000 0.274 325 P C -0.178 177.055 177.300 -0.112 0.000 1.246 325 P CA -0.222 62.821 63.100 -0.095 0.000 0.795 325 P CB 0.642 32.248 31.700 -0.156 0.000 1.006 326 I N 1.704 122.235 120.570 -0.065 0.000 2.363 326 I HA 0.121 4.282 4.170 -0.014 0.000 0.292 326 I C 0.727 176.775 176.117 -0.115 0.000 1.075 326 I CA -0.362 60.881 61.300 -0.095 0.000 1.333 326 I CB -0.054 37.881 38.000 -0.108 0.000 1.415 326 I HN 0.080 nan 8.210 nan 0.000 0.502 327 L N 6.717 127.879 121.223 -0.103 0.000 2.395 327 L HA 0.299 4.631 4.340 -0.014 0.000 0.269 327 L C -0.385 176.445 176.870 -0.066 0.000 1.133 327 L CA -0.440 54.387 54.840 -0.021 0.000 0.812 327 L CB 0.390 42.457 42.059 0.014 0.000 1.125 327 L HN 0.400 nan 8.230 nan 0.000 0.452 328 Y N 0.166 120.485 120.300 0.032 0.000 2.354 328 Y HA 0.210 4.752 4.550 -0.014 0.000 0.322 328 Y C 0.874 176.816 175.900 0.071 0.000 1.253 328 Y CA -0.131 58.000 58.100 0.051 0.000 1.272 328 Y CB 1.780 40.266 38.460 0.044 0.000 1.255 328 Y HN 0.636 nan 8.280 nan 0.000 0.500 329 S N 0.749 116.589 115.700 0.234 0.000 2.693 329 S HA 0.142 4.603 4.470 -0.014 0.000 0.276 329 S C 0.799 175.528 174.600 0.216 0.000 1.192 329 S CA -0.514 57.804 58.200 0.197 0.000 0.994 329 S CB 1.219 64.521 63.200 0.170 0.000 1.012 329 S HN 0.774 nan 8.310 nan 0.000 0.550 330 E N 0.543 120.851 120.200 0.181 0.000 2.230 330 E HA -0.122 4.219 4.350 -0.014 0.000 0.192 330 E C 0.260 176.966 176.600 0.177 0.000 0.987 330 E CA 0.032 56.521 56.400 0.148 0.000 0.841 330 E CB -0.930 28.838 29.700 0.113 0.000 0.783 330 E HN 0.735 nan 8.360 nan 0.000 0.481 331 Y N 3.793 124.147 120.300 0.090 0.000 2.871 331 Y HA -0.228 4.314 4.550 -0.014 0.000 0.393 331 Y C -0.422 175.511 175.900 0.056 0.000 1.137 331 Y CA 0.373 58.532 58.100 0.098 0.000 1.575 331 Y CB -0.217 38.335 38.460 0.153 0.000 1.037 331 Y HN -0.016 nan 8.280 nan 0.000 0.537 332 D N 9.318 129.585 120.400 -0.222 0.000 2.365 332 D HA 0.225 4.857 4.640 -0.014 0.000 0.237 332 D C -2.120 173.674 176.300 -0.844 0.000 1.190 332 D CA -2.311 51.454 54.000 -0.390 0.000 0.867 332 D CB 0.964 41.669 40.800 -0.159 0.000 1.050 332 D HN 0.382 nan 8.370 nan 0.000 0.491 333 P HA -0.010 nan 4.420 nan 0.000 0.253 333 P C 0.689 177.759 177.300 -0.384 0.000 1.281 333 P CA 0.366 62.906 63.100 -0.933 0.000 0.792 333 P CB -0.131 31.249 31.700 -0.533 0.000 1.193 334 T N -3.876 110.502 114.554 -0.294 0.000 3.065 334 T HA 0.187 4.528 4.350 -0.014 0.000 0.252 334 T C 0.933 175.559 174.700 -0.124 0.000 1.099 334 T CA 0.035 62.038 62.100 -0.161 0.000 1.063 334 T CB 0.100 68.895 68.868 -0.121 0.000 0.948 334 T HN 0.031 nan 8.240 nan 0.000 0.506 335 R N 1.926 122.343 120.500 -0.138 0.000 2.670 335 R HA 0.542 4.873 4.340 -0.014 0.000 0.289 335 R C -2.647 173.594 176.300 -0.097 0.000 0.965 335 R CA -2.234 53.818 56.100 -0.080 0.000 0.899 335 R CB 1.593 31.870 30.300 -0.039 0.000 1.173 335 R HN 0.192 nan 8.270 nan 0.000 0.456 336 P HA 0.129 nan 4.420 nan 0.000 0.275 336 P C -0.812 176.400 177.300 -0.146 0.000 1.266 336 P CA -0.201 62.791 63.100 -0.180 0.000 0.793 336 P CB 0.504 32.163 31.700 -0.068 0.000 1.074 337 F N -0.197 119.777 119.950 0.039 0.000 2.371 337 F HA 0.331 4.850 4.527 -0.014 0.000 0.329 337 F C 1.556 177.349 175.800 -0.012 0.000 1.107 337 F CA 0.084 58.079 58.000 -0.009 0.000 1.137 337 F CB 0.639 39.597 39.000 -0.071 0.000 1.214 337 F HN 0.293 nan 8.300 nan 0.000 0.536 338 S N 0.252 116.080 115.700 0.213 0.000 2.726 338 S HA 0.345 4.806 4.470 -0.014 0.000 0.308 338 S C 0.816 175.441 174.600 0.041 0.000 1.115 338 S CA -0.604 57.654 58.200 0.096 0.000 0.965 338 S CB 1.511 64.749 63.200 0.063 0.000 1.145 338 S HN 0.739 nan 8.310 nan 0.000 0.532 339 E N 0.371 120.571 120.200 0.000 0.000 2.077 339 E HA -0.124 4.217 4.350 -0.014 0.000 0.193 339 E C 2.030 178.605 176.600 -0.043 0.000 0.989 339 E CA 1.291 57.666 56.400 -0.040 0.000 0.800 339 E CB -0.537 29.140 29.700 -0.038 0.000 0.746 339 E HN 0.766 nan 8.360 nan 0.000 0.452 340 A N 0.808 123.618 122.820 -0.017 0.000 1.898 340 A HA -0.178 4.134 4.320 -0.014 0.000 0.216 340 A C 2.342 179.923 177.584 -0.006 0.000 1.181 340 A CA 1.961 53.990 52.037 -0.014 0.000 0.620 340 A CB -0.695 18.303 19.000 -0.002 0.000 0.819 340 A HN 0.453 nan 8.150 nan 0.000 0.442 341 S N -0.488 115.227 115.700 0.025 0.000 2.371 341 S HA -0.192 4.270 4.470 -0.014 0.000 0.224 341 S C 2.129 176.726 174.600 -0.005 0.000 1.029 341 S CA 1.579 59.816 58.200 0.060 0.000 0.978 341 S CB -0.623 62.670 63.200 0.154 0.000 0.833 341 S HN 0.564 nan 8.310 nan 0.000 0.466 342 M N 0.205 119.739 119.600 -0.110 0.000 2.080 342 M HA -0.048 4.423 4.480 -0.014 0.000 0.260 342 M C 2.273 178.420 176.300 -0.255 0.000 1.068 342 M CA 1.940 57.029 55.300 -0.352 0.000 1.109 342 M CB -0.267 32.027 32.600 -0.510 0.000 1.342 342 M HN 0.380 nan 8.290 nan 0.000 0.405 343 M N 0.493 119.998 119.600 -0.159 0.000 2.175 343 M HA 0.023 4.494 4.480 -0.014 0.000 0.264 343 M C 2.023 178.282 176.300 -0.069 0.000 1.063 343 M CA 1.869 57.107 55.300 -0.103 0.000 1.119 343 M CB -1.197 31.366 32.600 -0.062 0.000 1.377 343 M HN 0.436 nan 8.290 nan 0.000 0.415 344 G N -0.249 108.522 108.800 -0.049 0.000 2.418 344 G HA2 -0.184 3.767 3.960 -0.014 0.000 0.217 344 G HA3 -0.184 3.767 3.960 -0.014 0.000 0.217 344 G C 1.359 176.248 174.900 -0.018 0.000 1.158 344 G CA 0.723 45.812 45.100 -0.017 0.000 0.771 344 G HN 0.379 nan 8.290 nan 0.000 0.545 345 L N -0.102 121.094 121.223 -0.045 0.000 2.046 345 L HA 0.042 4.374 4.340 -0.014 0.000 0.208 345 L C 2.799 179.617 176.870 -0.087 0.000 1.077 345 L CA 0.980 55.791 54.840 -0.049 0.000 0.747 345 L CB -0.988 41.010 42.059 -0.102 0.000 0.896 345 L HN 0.102 nan 8.230 nan 0.000 0.432 346 L N -0.964 120.164 121.223 -0.159 0.000 2.056 346 L HA -0.161 4.171 4.340 -0.014 0.000 0.207 346 L C 2.638 179.498 176.870 -0.017 0.000 1.078 346 L CA 2.198 56.941 54.840 -0.161 0.000 0.749 346 L CB -1.376 40.550 42.059 -0.222 0.000 0.901 346 L HN 0.496 nan 8.230 nan 0.000 0.433 347 T N -3.887 110.667 114.554 0.000 0.000 2.896 347 T HA -0.134 4.208 4.350 -0.014 0.000 0.263 347 T C 1.863 176.587 174.700 0.041 0.000 1.050 347 T CA 0.918 63.043 62.100 0.040 0.000 1.140 347 T CB -0.534 68.353 68.868 0.032 0.000 0.877 347 T HN 0.239 nan 8.240 nan 0.000 0.457 348 N N 1.407 120.125 118.700 0.031 0.000 2.104 348 N HA -0.115 4.616 4.740 -0.014 0.000 0.190 348 N C 1.940 177.487 175.510 0.061 0.000 1.024 348 N CA 1.485 54.560 53.050 0.043 0.000 0.853 348 N CB -0.461 38.053 38.487 0.045 0.000 1.008 348 N HN 0.388 nan 8.380 nan 0.000 0.424 349 L N 1.323 122.584 121.223 0.063 0.000 1.994 349 L HA -0.010 4.322 4.340 -0.014 0.000 0.208 349 L C 2.440 179.373 176.870 0.105 0.000 1.071 349 L CA 2.189 57.081 54.840 0.086 0.000 0.745 349 L CB -1.185 40.924 42.059 0.082 0.000 0.892 349 L HN 0.197 nan 8.230 nan 0.000 0.431 350 A N -0.750 122.140 122.820 0.116 0.000 1.908 350 A HA -0.314 3.998 4.320 -0.014 0.000 0.218 350 A C 2.083 179.734 177.584 0.111 0.000 1.181 350 A CA 2.046 54.175 52.037 0.152 0.000 0.627 350 A CB -1.160 17.963 19.000 0.207 0.000 0.818 350 A HN 0.646 nan 8.150 nan 0.000 0.445 351 D N -0.967 119.475 120.400 0.070 0.000 2.117 351 D HA -0.148 4.484 4.640 -0.014 0.000 0.197 351 D C 2.167 178.500 176.300 0.056 0.000 0.987 351 D CA 1.392 55.411 54.000 0.031 0.000 0.829 351 D CB -0.097 40.712 40.800 0.016 0.000 0.961 351 D HN 0.435 nan 8.370 nan 0.000 0.460 352 R N -0.074 120.480 120.500 0.090 0.000 2.090 352 R HA -0.016 4.315 4.340 -0.014 0.000 0.228 352 R C 2.284 178.709 176.300 0.209 0.000 1.110 352 R CA 1.098 57.278 56.100 0.134 0.000 0.973 352 R CB -0.093 30.294 30.300 0.145 0.000 0.869 352 R HN 0.373 nan 8.270 nan 0.000 0.440 353 E N 0.635 120.940 120.200 0.174 0.000 2.150 353 E HA -0.154 4.188 4.350 -0.014 0.000 0.193 353 E C 1.999 178.706 176.600 0.179 0.000 0.985 353 E CA 0.766 57.276 56.400 0.184 0.000 0.814 353 E CB -0.016 29.762 29.700 0.131 0.000 0.752 353 E HN 0.273 nan 8.360 nan 0.000 0.466 354 L N 0.544 121.847 121.223 0.132 0.000 2.083 354 L HA -0.201 4.130 4.340 -0.014 0.000 0.209 354 L C 2.409 179.327 176.870 0.081 0.000 1.083 354 L CA 0.771 55.670 54.840 0.098 0.000 0.752 354 L CB -0.303 41.763 42.059 0.011 0.000 0.899 354 L HN 0.048 nan 8.230 nan 0.000 0.433 355 V N -1.055 118.889 119.914 0.050 0.000 2.343 355 V HA -0.320 3.791 4.120 -0.014 0.000 0.247 355 V C 2.445 178.510 176.094 -0.048 0.000 1.051 355 V CA 1.714 63.997 62.300 -0.028 0.000 1.036 355 V CB -0.869 30.895 31.823 -0.097 0.000 0.654 355 V HN 0.483 nan 8.190 nan 0.000 0.451 356 H N -0.934 118.184 119.070 0.080 0.000 2.389 356 H HA -0.092 4.455 4.556 -0.015 0.000 0.299 356 H C 2.270 177.686 175.328 0.147 0.000 1.081 356 H CA 1.934 58.041 56.048 0.100 0.000 1.345 356 H CB -0.111 29.700 29.762 0.082 0.000 1.393 356 H HN 0.382 nan 8.280 nan 0.000 0.520 357 M N 0.701 120.450 119.600 0.249 0.000 2.108 357 M HA -0.158 4.313 4.480 -0.014 0.000 0.261 357 M C 2.068 178.559 176.300 0.318 0.000 1.066 357 M CA 1.504 56.978 55.300 0.290 0.000 1.107 357 M CB -0.127 32.602 32.600 0.215 0.000 1.356 357 M HN 0.105 nan 8.290 nan 0.000 0.406 358 I N 0.783 121.459 120.570 0.177 0.000 2.208 358 I HA -0.350 3.811 4.170 -0.014 0.000 0.245 358 I C 1.901 178.067 176.117 0.082 0.000 1.097 358 I CA 1.184 62.549 61.300 0.108 0.000 1.363 358 I CB -0.760 37.285 38.000 0.074 0.000 1.051 358 I HN 0.366 nan 8.210 nan 0.000 0.413 359 N N 0.192 118.953 118.700 0.103 0.000 2.069 359 N HA -0.256 4.475 4.740 -0.014 0.000 0.191 359 N C 1.411 176.987 175.510 0.109 0.000 1.031 359 N CA 1.425 54.532 53.050 0.095 0.000 0.852 359 N CB -0.643 37.906 38.487 0.103 0.000 1.018 359 N HN 0.541 nan 8.380 nan 0.000 0.423 360 W N 1.946 123.242 121.300 -0.006 0.000 2.335 360 W HA -0.123 4.527 4.660 -0.016 0.000 0.311 360 W C 2.271 178.717 176.519 -0.122 0.000 1.213 360 W CA 2.409 59.733 57.345 -0.035 0.000 1.274 360 W CB -0.620 28.829 29.460 -0.018 0.000 1.148 360 W HN 0.075 nan 8.180 nan 0.000 0.498 361 A N 0.980 123.486 122.820 -0.522 0.000 1.883 361 A HA -0.246 4.065 4.320 -0.014 0.000 0.217 361 A C 2.007 179.091 177.584 -0.833 0.000 1.186 361 A CA 2.091 53.431 52.037 -1.162 0.000 0.624 361 A CB -0.883 17.475 19.000 -1.071 0.000 0.822 361 A HN 0.396 nan 8.150 nan 0.000 0.444 362 K N -0.722 119.486 120.400 -0.320 0.000 2.360 362 K HA -0.085 4.226 4.320 -0.014 0.000 0.201 362 K C 1.599 178.153 176.600 -0.076 0.000 1.046 362 K CA 1.040 57.313 56.287 -0.022 0.000 0.945 362 K CB -0.111 32.416 32.500 0.045 0.000 0.750 362 K HN 0.425 nan 8.250 nan 0.000 0.464 363 R N 0.543 120.918 120.500 -0.208 0.000 2.334 363 R HA 0.110 4.441 4.340 -0.014 0.000 0.216 363 R C -0.084 176.073 176.300 -0.239 0.000 0.905 363 R CA -0.111 55.892 56.100 -0.162 0.000 1.064 363 R CB 0.617 30.861 30.300 -0.094 0.000 1.046 363 R HN -0.124 nan 8.270 nan 0.000 0.508 364 V N 3.894 123.570 119.914 -0.397 0.000 2.427 364 V HA 0.132 4.244 4.120 -0.014 0.000 0.268 364 V C -2.096 173.929 176.094 -0.114 0.000 1.046 364 V CA -1.873 60.213 62.300 -0.356 0.000 0.970 364 V CB 0.982 32.438 31.823 -0.611 0.000 1.001 364 V HN -0.025 nan 8.190 nan 0.000 0.476 365 P HA 0.147 nan 4.420 nan 0.000 0.260 365 P C 1.026 178.352 177.300 0.043 0.000 1.172 365 P CA 1.565 64.661 63.100 -0.007 0.000 0.760 365 P CB 0.425 32.114 31.700 -0.019 0.000 0.773 366 G N 2.768 111.632 108.800 0.106 0.000 2.258 366 G HA2 -0.376 3.575 3.960 -0.014 0.000 0.233 366 G HA3 -0.376 3.575 3.960 -0.014 0.000 0.233 366 G C 0.903 175.934 174.900 0.218 0.000 1.006 366 G CA 0.142 45.382 45.100 0.233 0.000 0.620 366 G HN 0.481 nan 8.290 nan 0.000 0.511 367 F N 1.403 121.352 119.950 -0.001 0.000 2.171 367 F HA 0.151 4.669 4.527 -0.016 0.000 0.300 367 F C 2.494 178.280 175.800 -0.024 0.000 1.090 367 F CA 2.417 60.400 58.000 -0.029 0.000 1.293 367 F CB -0.081 38.849 39.000 -0.116 0.000 1.013 367 F HN 0.228 nan 8.300 nan 0.000 0.486 368 V N -0.193 119.766 119.914 0.074 0.000 3.380 368 V HA -0.125 3.986 4.120 -0.014 0.000 0.268 368 V C 1.334 177.374 176.094 -0.089 0.000 1.168 368 V CA 1.713 64.009 62.300 -0.006 0.000 1.156 368 V CB -0.631 31.218 31.823 0.043 0.000 0.785 368 V HN 0.234 nan 8.190 nan 0.000 0.487 369 D N 0.075 120.411 120.400 -0.108 0.000 2.277 369 D HA 0.086 4.717 4.640 -0.014 0.000 0.208 369 D C 0.935 177.083 176.300 -0.253 0.000 0.962 369 D CA 0.388 54.267 54.000 -0.202 0.000 0.865 369 D CB 0.066 40.657 40.800 -0.350 0.000 0.939 369 D HN 0.389 nan 8.370 nan 0.000 0.510 370 L N 1.385 122.452 121.223 -0.260 0.000 2.452 370 L HA 0.100 4.431 4.340 -0.014 0.000 0.267 370 L C 1.216 177.939 176.870 -0.244 0.000 1.188 370 L CA -0.415 54.261 54.840 -0.272 0.000 0.821 370 L CB 0.543 42.389 42.059 -0.355 0.000 1.102 370 L HN -0.019 nan 8.230 nan 0.000 0.470 371 T N -0.588 113.841 114.554 -0.209 0.000 2.932 371 T HA 0.026 4.367 4.350 -0.014 0.000 0.312 371 T C 1.051 175.672 174.700 -0.132 0.000 1.071 371 T CA -0.606 61.403 62.100 -0.151 0.000 1.128 371 T CB 0.816 69.604 68.868 -0.133 0.000 0.984 371 T HN 0.518 nan 8.240 nan 0.000 0.549 372 L N 1.572 122.747 121.223 -0.079 0.000 2.051 372 L HA -0.205 4.126 4.340 -0.014 0.000 0.214 372 L C 2.583 179.447 176.870 -0.010 0.000 1.076 372 L CA 2.349 57.163 54.840 -0.043 0.000 0.758 372 L CB -1.147 40.905 42.059 -0.012 0.000 0.890 372 L HN 1.011 nan 8.230 nan 0.000 0.433 373 H N -0.815 118.202 119.070 -0.088 0.000 2.353 373 H HA -0.159 4.388 4.556 -0.015 0.000 0.300 373 H C 1.651 176.944 175.328 -0.058 0.000 1.090 373 H CA 2.020 58.030 56.048 -0.063 0.000 1.327 373 H CB -0.050 29.657 29.762 -0.091 0.000 1.383 373 H HN 0.413 nan 8.280 nan 0.000 0.508 374 D N 0.630 121.015 120.400 -0.024 0.000 2.144 374 D HA -0.127 4.504 4.640 -0.014 0.000 0.199 374 D C 2.463 178.755 176.300 -0.014 0.000 0.984 374 D CA 0.858 54.779 54.000 -0.132 0.000 0.834 374 D CB -0.225 40.361 40.800 -0.356 0.000 0.955 374 D HN 0.560 nan 8.370 nan 0.000 0.465 375 Q N 0.112 119.825 119.800 -0.145 0.000 2.050 375 Q HA -0.097 4.235 4.340 -0.014 0.000 0.202 375 Q C 2.388 178.482 176.000 0.157 0.000 0.980 375 Q CA 0.843 56.543 55.803 -0.172 0.000 0.840 375 Q CB -0.031 28.544 28.738 -0.272 0.000 0.898 375 Q HN 0.137 nan 8.270 nan 0.000 0.424 376 V N 0.331 120.286 119.914 0.069 0.000 2.255 376 V HA -0.319 3.792 4.120 -0.014 0.000 0.247 376 V C 2.167 178.310 176.094 0.081 0.000 1.051 376 V CA 2.403 64.743 62.300 0.066 0.000 1.018 376 V CB -0.674 31.141 31.823 -0.014 0.000 0.641 376 V HN 0.463 nan 8.190 nan 0.000 0.445 377 H N -0.293 118.748 119.070 -0.048 0.000 2.319 377 H HA -0.179 4.368 4.556 -0.015 0.000 0.297 377 H C 2.071 177.476 175.328 0.129 0.000 1.097 377 H CA 2.183 58.244 56.048 0.022 0.000 1.285 377 H CB -0.191 29.612 29.762 0.068 0.000 1.368 377 H HN 0.337 nan 8.280 nan 0.000 0.495 378 L N -0.404 120.982 121.223 0.271 0.000 2.046 378 L HA -0.166 4.165 4.340 -0.014 0.000 0.208 378 L C 2.579 179.562 176.870 0.187 0.000 1.077 378 L CA 1.072 56.048 54.840 0.227 0.000 0.747 378 L CB -0.389 41.896 42.059 0.376 0.000 0.896 378 L HN 0.331 nan 8.230 nan 0.000 0.432 379 L N -0.539 120.834 121.223 0.250 0.000 2.056 379 L HA -0.206 4.125 4.340 -0.014 0.000 0.207 379 L C 2.543 179.584 176.870 0.285 0.000 1.078 379 L CA 1.252 56.245 54.840 0.254 0.000 0.749 379 L CB -0.386 41.817 42.059 0.240 0.000 0.901 379 L HN 0.262 nan 8.230 nan 0.000 0.433 380 E N -0.870 119.441 120.200 0.186 0.000 2.118 380 E HA -0.250 4.091 4.350 -0.014 0.000 0.195 380 E C 2.290 179.089 176.600 0.331 0.000 0.992 380 E CA 1.600 58.142 56.400 0.236 0.000 0.804 380 E CB -0.131 29.587 29.700 0.031 0.000 0.741 380 E HN 0.547 nan 8.360 nan 0.000 0.458 381 C N -0.112 119.214 119.300 0.043 0.000 2.457 381 C HA 0.042 4.493 4.460 -0.014 0.000 0.278 381 C C 2.565 177.648 174.990 0.156 0.000 1.309 381 C CA 0.866 59.880 59.018 -0.007 0.000 1.735 381 C CB -0.446 27.171 27.740 -0.205 0.000 1.992 381 C HN 0.472 nan 8.230 nan 0.000 0.493 382 A N 0.427 123.335 122.820 0.147 0.000 2.303 382 A HA 0.085 4.396 4.320 -0.014 0.000 0.217 382 A C 1.870 179.494 177.584 0.066 0.000 1.205 382 A CA 0.156 52.242 52.037 0.082 0.000 0.875 382 A CB -0.625 18.437 19.000 0.103 0.000 0.910 382 A HN 0.840 nan 8.150 nan 0.000 0.501 383 W N -0.515 120.841 121.300 0.093 0.000 2.321 383 W HA -0.209 4.443 4.660 -0.013 0.000 0.306 383 W C 1.133 177.672 176.519 0.034 0.000 1.217 383 W CA 1.309 58.697 57.345 0.072 0.000 1.257 383 W CB -1.073 28.435 29.460 0.080 0.000 1.145 383 W HN 0.292 nan 8.180 nan 0.000 0.509 384 L N 1.735 122.357 121.223 -1.002 0.000 2.179 384 L HA -0.041 4.291 4.340 -0.014 0.000 0.208 384 L C 2.612 179.247 176.870 -0.391 0.000 1.096 384 L CA 1.891 56.181 54.840 -0.917 0.000 0.779 384 L CB -0.848 40.398 42.059 -1.355 0.000 0.922 384 L HN -0.041 nan 8.230 nan 0.000 0.443 385 E N -0.354 119.666 120.200 -0.300 0.000 2.085 385 E HA -0.249 4.093 4.350 -0.014 0.000 0.194 385 E C 2.229 178.780 176.600 -0.081 0.000 0.994 385 E CA 1.790 58.100 56.400 -0.150 0.000 0.801 385 E CB -0.213 29.433 29.700 -0.090 0.000 0.743 385 E HN 0.541 nan 8.360 nan 0.000 0.453 386 I N 0.956 121.494 120.570 -0.053 0.000 2.252 386 I HA -0.271 3.890 4.170 -0.014 0.000 0.245 386 I C 2.378 178.468 176.117 -0.046 0.000 1.102 386 I CA 0.895 62.167 61.300 -0.047 0.000 1.385 386 I CB -0.186 37.802 38.000 -0.021 0.000 1.064 386 I HN 0.101 nan 8.210 nan 0.000 0.414 387 L N -0.299 120.917 121.223 -0.011 0.000 2.046 387 L HA -0.235 4.096 4.340 -0.014 0.000 0.208 387 L C 2.623 179.479 176.870 -0.024 0.000 1.077 387 L CA 1.530 56.379 54.840 0.015 0.000 0.747 387 L CB -0.389 41.723 42.059 0.087 0.000 0.896 387 L HN 0.294 nan 8.230 nan 0.000 0.432 388 M N -0.916 118.646 119.600 -0.065 0.000 2.200 388 M HA -0.200 4.271 4.480 -0.014 0.000 0.265 388 M C 2.346 178.607 176.300 -0.066 0.000 1.066 388 M CA 1.619 56.860 55.300 -0.099 0.000 1.127 388 M CB -0.175 32.345 32.600 -0.132 0.000 1.379 388 M HN 0.220 nan 8.290 nan 0.000 0.420 389 I N 0.175 120.755 120.570 0.016 0.000 2.315 389 I HA -0.169 3.992 4.170 -0.014 0.000 0.248 389 I C 2.190 178.472 176.117 0.275 0.000 1.117 389 I CA 1.343 62.738 61.300 0.158 0.000 1.404 389 I CB -0.341 37.805 38.000 0.242 0.000 1.071 389 I HN 0.278 nan 8.210 nan 0.000 0.419 390 G N 1.151 110.073 108.800 0.203 0.000 2.459 390 G HA2 -0.327 3.624 3.960 -0.014 0.000 0.217 390 G HA3 -0.327 3.624 3.960 -0.014 0.000 0.217 390 G C 1.559 176.477 174.900 0.030 0.000 1.183 390 G CA 1.053 46.268 45.100 0.191 0.000 0.776 390 G HN 0.410 nan 8.290 nan 0.000 0.552 391 L N 0.784 121.956 121.223 -0.085 0.000 2.012 391 L HA -0.043 4.288 4.340 -0.014 0.000 0.210 391 L C 2.912 179.617 176.870 -0.275 0.000 1.073 391 L CA 1.574 56.262 54.840 -0.252 0.000 0.748 391 L CB -0.626 41.194 42.059 -0.397 0.000 0.891 391 L HN 0.084 nan 8.230 nan 0.000 0.431 392 V N -0.580 119.195 119.914 -0.232 0.000 2.332 392 V HA -0.335 3.776 4.120 -0.014 0.000 0.248 392 V C 2.205 178.189 176.094 -0.183 0.000 1.055 392 V CA 2.308 64.420 62.300 -0.314 0.000 1.038 392 V CB -0.964 30.564 31.823 -0.491 0.000 0.651 392 V HN 0.785 nan 8.190 nan 0.000 0.450 393 W N 2.410 123.586 121.300 -0.206 0.000 2.355 393 W HA -0.211 4.441 4.660 -0.014 0.000 0.309 393 W C 2.601 178.969 176.519 -0.252 0.000 1.206 393 W CA 1.967 59.176 57.345 -0.226 0.000 1.284 393 W CB -0.135 28.806 29.460 -0.865 0.000 1.145 393 W HN 0.301 nan 8.180 nan 0.000 0.502 394 R N 0.136 120.396 120.500 -0.399 0.000 2.236 394 R HA 0.020 4.351 4.340 -0.014 0.000 0.208 394 R C 1.693 177.811 176.300 -0.302 0.000 1.036 394 R CA 1.457 57.279 56.100 -0.463 0.000 1.001 394 R CB -0.892 29.243 30.300 -0.277 0.000 0.896 394 R HN -0.072 nan 8.270 nan 0.000 0.464 395 S N 1.050 116.592 115.700 -0.263 0.000 2.603 395 S HA 0.051 4.512 4.470 -0.014 0.000 0.220 395 S C 1.566 176.087 174.600 -0.131 0.000 0.967 395 S CA 0.190 58.292 58.200 -0.164 0.000 0.920 395 S CB 0.028 63.069 63.200 -0.266 0.000 0.773 395 S HN 0.284 nan 8.310 nan 0.000 0.529 396 M N 2.103 121.561 119.600 -0.237 0.000 2.108 396 M HA -0.168 4.304 4.480 -0.014 0.000 0.261 396 M C 1.637 177.805 176.300 -0.219 0.000 1.066 396 M CA 1.611 56.788 55.300 -0.205 0.000 1.107 396 M CB -0.122 32.325 32.600 -0.254 0.000 1.356 396 M HN 0.335 nan 8.290 nan 0.000 0.406 397 E N -1.320 118.680 120.200 -0.334 0.000 2.368 397 E HA -0.009 4.333 4.350 -0.014 0.000 0.188 397 E C -0.786 175.435 176.600 -0.633 0.000 1.061 397 E CA -0.000 56.142 56.400 -0.429 0.000 0.933 397 E CB -0.347 29.079 29.700 -0.457 0.000 1.091 397 E HN 0.621 nan 8.360 nan 0.000 0.458 398 H N 0.928 119.908 119.070 -0.150 0.000 2.348 398 H HA 0.288 4.835 4.556 -0.015 0.000 0.232 398 H C -2.601 172.662 175.328 -0.108 0.000 1.419 398 H CA -2.174 53.802 56.048 -0.120 0.000 1.416 398 H CB 0.617 30.302 29.762 -0.128 0.000 1.510 398 H HN 0.125 nan 8.280 nan 0.000 0.507 399 P HA -0.026 nan 4.420 nan 0.000 0.258 399 P C 1.203 178.495 177.300 -0.013 0.000 1.172 399 P CA 1.536 64.617 63.100 -0.032 0.000 0.762 399 P CB 0.568 32.246 31.700 -0.035 0.000 0.764 400 G N 2.144 110.928 108.800 -0.027 0.000 2.176 400 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.253 400 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.253 400 G C -0.035 174.852 174.900 -0.022 0.000 0.979 400 G CA -0.059 45.031 45.100 -0.016 0.000 0.641 400 G HN 0.554 nan 8.290 nan 0.000 0.530 401 K N -0.457 119.916 120.400 -0.045 0.000 2.385 401 K HA 0.750 5.062 4.320 -0.014 0.000 0.248 401 K C -0.522 175.967 176.600 -0.185 0.000 0.955 401 K CA -0.924 55.316 56.287 -0.079 0.000 0.816 401 K CB 2.162 34.632 32.500 -0.051 0.000 1.250 401 K HN 0.075 nan 8.250 nan 0.000 0.434 402 L N 3.149 124.205 121.223 -0.280 0.000 2.294 402 L HA 0.379 4.710 4.340 -0.014 0.000 0.283 402 L C -0.430 176.202 176.870 -0.397 0.000 1.015 402 L CA -0.685 53.867 54.840 -0.480 0.000 0.831 402 L CB 1.076 42.625 42.059 -0.850 0.000 1.217 402 L HN 0.442 nan 8.230 nan 0.000 0.420 403 L N 3.430 124.418 121.223 -0.392 0.000 2.395 403 L HA 0.165 4.497 4.340 -0.014 0.000 0.268 403 L C 0.669 177.366 176.870 -0.287 0.000 1.223 403 L CA 0.010 54.664 54.840 -0.310 0.000 1.093 403 L CB -0.023 41.820 42.059 -0.360 0.000 1.349 403 L HN 0.533 nan 8.230 nan 0.000 0.427 404 F N 2.798 122.636 119.950 -0.186 0.000 2.171 404 F HA 0.005 4.523 4.527 -0.014 0.000 0.300 404 F C 1.443 177.166 175.800 -0.128 0.000 1.090 404 F CA 1.122 59.037 58.000 -0.141 0.000 1.293 404 F CB -0.054 38.878 39.000 -0.114 0.000 1.013 404 F HN 0.530 nan 8.300 nan 0.000 0.486 405 A N -1.845 120.996 122.820 0.035 0.000 2.610 405 A HA 0.500 4.811 4.320 -0.014 0.000 0.291 405 A C -2.097 175.391 177.584 -0.159 0.000 1.086 405 A CA -1.081 50.896 52.037 -0.100 0.000 0.677 405 A CB 0.329 19.294 19.000 -0.057 0.000 1.278 405 A HN -0.174 nan 8.150 nan 0.000 0.414 406 P HA -0.147 nan 4.420 nan 0.000 0.217 406 P C 0.661 177.936 177.300 -0.041 0.000 1.148 406 P CA 1.974 64.936 63.100 -0.230 0.000 0.828 406 P CB 0.044 31.510 31.700 -0.390 0.000 0.783 407 N N -1.407 117.327 118.700 0.055 0.000 2.235 407 N HA 0.102 4.834 4.740 -0.014 0.000 0.209 407 N C -0.205 175.454 175.510 0.249 0.000 1.122 407 N CA -0.051 53.116 53.050 0.194 0.000 0.845 407 N CB -0.222 38.444 38.487 0.297 0.000 1.004 407 N HN 0.083 nan 8.380 nan 0.000 0.499 408 L N 0.703 122.019 121.223 0.156 0.000 2.481 408 L HA 0.478 4.810 4.340 -0.014 0.000 0.255 408 L C -1.727 175.210 176.870 0.112 0.000 1.192 408 L CA -0.723 54.214 54.840 0.162 0.000 0.924 408 L CB 1.078 43.210 42.059 0.122 0.000 1.179 408 L HN 0.055 nan 8.230 nan 0.000 0.491 409 L N 4.376 125.647 121.223 0.080 0.000 2.294 409 L HA 0.597 4.928 4.340 -0.014 0.000 0.283 409 L C -1.371 175.536 176.870 0.061 0.000 1.015 409 L CA -0.131 54.710 54.840 0.001 0.000 0.831 409 L CB 1.208 43.202 42.059 -0.108 0.000 1.217 409 L HN 0.388 nan 8.230 nan 0.000 0.420 410 L N 4.571 125.845 121.223 0.086 0.000 2.298 410 L HA 0.430 4.761 4.340 -0.014 0.000 0.284 410 L C -0.430 176.502 176.870 0.104 0.000 1.013 410 L CA -1.085 53.840 54.840 0.141 0.000 0.824 410 L CB 1.382 43.584 42.059 0.238 0.000 1.221 410 L HN 0.601 nan 8.230 nan 0.000 0.418 411 D N 1.861 122.331 120.400 0.116 0.000 2.361 411 D HA 0.016 4.647 4.640 -0.014 0.000 0.239 411 D C 1.139 177.547 176.300 0.181 0.000 1.200 411 D CA -0.601 53.458 54.000 0.097 0.000 0.915 411 D CB 0.870 41.718 40.800 0.081 0.000 1.170 411 D HN 0.315 nan 8.370 nan 0.000 0.444 412 R N 0.985 121.575 120.500 0.150 0.000 2.134 412 R HA -0.270 4.061 4.340 -0.014 0.000 0.248 412 R C 1.238 177.664 176.300 0.211 0.000 1.143 412 R CA 1.771 58.003 56.100 0.221 0.000 0.957 412 R CB -0.587 29.782 30.300 0.115 0.000 0.867 412 R HN 0.618 nan 8.270 nan 0.000 0.441 413 N N 0.384 119.155 118.700 0.118 0.000 2.381 413 N HA -0.143 4.588 4.740 -0.014 0.000 0.182 413 N C 1.483 177.010 175.510 0.029 0.000 1.025 413 N CA 0.718 53.803 53.050 0.060 0.000 0.888 413 N CB 0.001 38.517 38.487 0.049 0.000 0.965 413 N HN 0.464 nan 8.380 nan 0.000 0.438 414 Q N -0.297 119.548 119.800 0.075 0.000 2.472 414 Q HA 0.019 4.351 4.340 -0.014 0.000 0.208 414 Q C 1.921 177.811 176.000 -0.183 0.000 0.958 414 Q CA 0.215 56.028 55.803 0.016 0.000 0.932 414 Q CB 0.160 28.955 28.738 0.095 0.000 1.007 414 Q HN 0.317 nan 8.270 nan 0.000 0.508 415 G N 1.107 109.695 108.800 -0.353 0.000 2.509 415 G HA2 -0.207 3.744 3.960 -0.014 0.000 0.218 415 G HA3 -0.207 3.744 3.960 -0.014 0.000 0.218 415 G C 1.180 175.790 174.900 -0.484 0.000 1.124 415 G CA 0.253 44.777 45.100 -0.960 0.000 0.776 415 G HN 0.218 nan 8.290 nan 0.000 0.547 416 K N -0.312 119.939 120.400 -0.248 0.000 2.432 416 K HA 0.043 4.354 4.320 -0.014 0.000 0.196 416 K C 2.061 178.587 176.600 -0.124 0.000 1.038 416 K CA 0.164 56.361 56.287 -0.149 0.000 0.986 416 K CB -0.132 32.321 32.500 -0.078 0.000 0.782 416 K HN 0.261 nan 8.250 nan 0.000 0.485 417 C N 1.057 120.268 119.300 -0.147 0.000 2.419 417 C HA -0.007 4.445 4.460 -0.014 0.000 0.283 417 C C 1.031 175.950 174.990 -0.118 0.000 1.373 417 C CA 0.199 59.152 59.018 -0.108 0.000 1.781 417 C CB -0.407 27.259 27.740 -0.123 0.000 1.886 417 C HN 0.047 nan 8.230 nan 0.000 0.520 418 V N 1.666 121.483 119.914 -0.161 0.000 2.487 418 V HA 0.212 4.323 4.120 -0.014 0.000 0.298 418 V C -0.018 176.040 176.094 -0.060 0.000 1.028 418 V CA -0.747 61.488 62.300 -0.107 0.000 0.860 418 V CB 1.482 33.232 31.823 -0.122 0.000 0.991 418 V HN 0.447 nan 8.190 nan 0.000 0.427 419 E N 3.707 123.896 120.200 -0.017 0.000 2.465 419 E HA 0.302 4.643 4.350 -0.014 0.000 0.260 419 E C 1.081 177.747 176.600 0.110 0.000 0.980 419 E CA 0.550 56.955 56.400 0.008 0.000 0.927 419 E CB 0.426 30.120 29.700 -0.010 0.000 0.934 419 E HN 1.163 nan 8.360 nan 0.000 0.459 420 G N 3.481 112.321 108.800 0.067 0.000 2.205 420 G HA2 -0.405 3.546 3.960 -0.014 0.000 0.261 420 G HA3 -0.405 3.546 3.960 -0.014 0.000 0.261 420 G C 0.614 175.492 174.900 -0.036 0.000 0.980 420 G CA 0.635 45.802 45.100 0.112 0.000 0.632 420 G HN 0.620 nan 8.290 nan 0.000 0.533 421 M N 0.543 120.055 119.600 -0.146 0.000 2.236 421 M HA 0.365 4.837 4.480 -0.014 0.000 0.266 421 M C 2.338 178.409 176.300 -0.381 0.000 1.070 421 M CA 2.297 57.334 55.300 -0.439 0.000 1.137 421 M CB -0.364 31.952 32.600 -0.472 0.000 1.378 421 M HN 0.399 nan 8.290 nan 0.000 0.426 422 V N 0.479 120.215 119.914 -0.296 0.000 2.490 422 V HA -0.264 3.848 4.120 -0.014 0.000 0.250 422 V C 1.827 177.904 176.094 -0.028 0.000 1.061 422 V CA 2.215 64.401 62.300 -0.189 0.000 1.064 422 V CB -0.480 31.269 31.823 -0.124 0.000 0.670 422 V HN 0.542 nan 8.190 nan 0.000 0.461 423 E N 0.217 120.394 120.200 -0.039 0.000 2.077 423 E HA -0.168 4.174 4.350 -0.014 0.000 0.193 423 E C 1.944 178.562 176.600 0.030 0.000 0.989 423 E CA 1.882 58.286 56.400 0.007 0.000 0.800 423 E CB -0.293 29.408 29.700 0.002 0.000 0.746 423 E HN 0.662 nan 8.360 nan 0.000 0.452 424 I N -0.290 120.278 120.570 -0.004 0.000 2.286 424 I HA -0.197 3.964 4.170 -0.014 0.000 0.245 424 I C 1.712 177.921 176.117 0.154 0.000 1.104 424 I CA 0.589 61.904 61.300 0.025 0.000 1.397 424 I CB -0.252 37.709 38.000 -0.066 0.000 1.072 424 I HN 0.033 nan 8.210 nan 0.000 0.417 425 F N 1.907 121.816 119.950 -0.069 0.000 2.065 425 F HA -0.293 4.225 4.527 -0.015 0.000 0.298 425 F C 2.360 178.136 175.800 -0.039 0.000 1.112 425 F CA 1.585 59.560 58.000 -0.042 0.000 1.212 425 F CB -0.983 38.002 39.000 -0.025 0.000 0.975 425 F HN 0.145 nan 8.300 nan 0.000 0.476 426 D N -0.419 120.088 120.400 0.179 0.000 2.133 426 D HA -0.219 4.412 4.640 -0.014 0.000 0.195 426 D C 2.446 178.789 176.300 0.071 0.000 0.997 426 D CA 1.373 55.429 54.000 0.093 0.000 0.840 426 D CB -0.398 40.447 40.800 0.074 0.000 0.947 426 D HN 0.277 nan 8.370 nan 0.000 0.452 427 M N -0.230 119.424 119.600 0.090 0.000 2.099 427 M HA -0.094 4.377 4.480 -0.014 0.000 0.262 427 M C 2.347 178.702 176.300 0.091 0.000 1.067 427 M CA 0.909 56.295 55.300 0.144 0.000 1.124 427 M CB -0.199 32.465 32.600 0.107 0.000 1.353 427 M HN -0.005 nan 8.290 nan 0.000 0.410 428 L N 0.107 121.316 121.223 -0.024 0.000 2.012 428 L HA -0.248 4.083 4.340 -0.014 0.000 0.210 428 L C 2.379 179.152 176.870 -0.161 0.000 1.073 428 L CA 1.321 56.080 54.840 -0.136 0.000 0.748 428 L CB -0.711 41.208 42.059 -0.233 0.000 0.891 428 L HN 0.322 nan 8.230 nan 0.000 0.431 429 L N -0.570 120.575 121.223 -0.129 0.000 2.046 429 L HA -0.191 4.140 4.340 -0.014 0.000 0.208 429 L C 2.874 179.692 176.870 -0.087 0.000 1.077 429 L CA 1.169 55.936 54.840 -0.122 0.000 0.747 429 L CB -0.752 41.261 42.059 -0.078 0.000 0.896 429 L HN 0.239 nan 8.230 nan 0.000 0.432 430 A N -0.511 122.285 122.820 -0.041 0.000 1.940 430 A HA -0.211 4.101 4.320 -0.014 0.000 0.219 430 A C 2.358 179.902 177.584 -0.067 0.000 1.176 430 A CA 2.400 54.411 52.037 -0.043 0.000 0.631 430 A CB -0.874 18.107 19.000 -0.032 0.000 0.814 430 A HN 0.420 nan 8.150 nan 0.000 0.446 431 T N -0.998 113.515 114.554 -0.067 0.000 2.812 431 T HA -0.080 4.261 4.350 -0.014 0.000 0.264 431 T C 2.257 176.768 174.700 -0.316 0.000 1.042 431 T CA 1.427 63.444 62.100 -0.138 0.000 1.140 431 T CB -0.271 68.518 68.868 -0.132 0.000 0.870 431 T HN 0.461 nan 8.240 nan 0.000 0.445 432 S N 0.922 116.435 115.700 -0.311 0.000 2.359 432 S HA -0.128 4.333 4.470 -0.014 0.000 0.224 432 S C 2.409 176.953 174.600 -0.092 0.000 1.035 432 S CA 1.460 59.493 58.200 -0.278 0.000 1.018 432 S CB -0.486 62.578 63.200 -0.227 0.000 0.876 432 S HN 0.441 nan 8.310 nan 0.000 0.448 433 S N 0.917 116.574 115.700 -0.071 0.000 2.383 433 S HA -0.108 4.353 4.470 -0.014 0.000 0.229 433 S C 1.886 176.503 174.600 0.029 0.000 1.030 433 S CA 1.431 59.618 58.200 -0.022 0.000 1.002 433 S CB -0.399 62.782 63.200 -0.032 0.000 0.829 433 S HN 0.452 nan 8.310 nan 0.000 0.467 434 R N 1.267 121.791 120.500 0.040 0.000 2.070 434 R HA -0.041 4.290 4.340 -0.014 0.000 0.233 434 R C 1.694 178.140 176.300 0.243 0.000 1.137 434 R CA 1.596 57.762 56.100 0.109 0.000 0.945 434 R CB -1.241 29.117 30.300 0.097 0.000 0.845 434 R HN 0.287 nan 8.270 nan 0.000 0.430 435 F N 0.998 120.967 119.950 0.031 0.000 2.063 435 F HA -0.235 4.282 4.527 -0.016 0.000 0.298 435 F C 2.531 178.353 175.800 0.038 0.000 1.105 435 F CA 2.010 60.048 58.000 0.062 0.000 1.215 435 F CB -1.001 38.051 39.000 0.088 0.000 0.972 435 F HN 0.144 nan 8.300 nan 0.000 0.483 436 R N 0.415 121.041 120.500 0.210 0.000 2.080 436 R HA -0.230 4.101 4.340 -0.014 0.000 0.236 436 R C 2.346 178.680 176.300 0.057 0.000 1.137 436 R CA 2.206 58.355 56.100 0.082 0.000 0.943 436 R CB -0.350 29.962 30.300 0.021 0.000 0.846 436 R HN 0.444 nan 8.270 nan 0.000 0.431 437 M N -1.328 118.307 119.600 0.058 0.000 2.279 437 M HA -0.083 4.389 4.480 -0.014 0.000 0.264 437 M C 1.756 178.077 176.300 0.035 0.000 1.062 437 M CA 1.735 57.056 55.300 0.035 0.000 1.099 437 M CB -0.210 32.405 32.600 0.026 0.000 1.394 437 M HN 0.081 nan 8.290 nan 0.000 0.426 438 M N 0.473 120.106 119.600 0.054 0.000 2.492 438 M HA 0.054 4.526 4.480 -0.014 0.000 0.262 438 M C 0.256 176.569 176.300 0.021 0.000 1.090 438 M CA 0.343 55.663 55.300 0.034 0.000 1.110 438 M CB -0.497 32.124 32.600 0.036 0.000 1.407 438 M HN 0.555 nan 8.290 nan 0.000 0.470 439 N N 1.830 120.552 118.700 0.035 0.000 2.746 439 N HA -0.161 4.571 4.740 -0.014 0.000 0.250 439 N C -0.801 174.730 175.510 0.036 0.000 1.055 439 N CA 0.111 53.181 53.050 0.033 0.000 0.699 439 N CB -1.272 37.225 38.487 0.015 0.000 0.919 439 N HN 0.290 nan 8.380 nan 0.000 0.548 440 L N 0.626 121.870 121.223 0.035 0.000 2.540 440 L HA 0.098 4.430 4.340 -0.014 0.000 0.276 440 L C 0.547 177.488 176.870 0.119 0.000 1.212 440 L CA 0.806 55.635 54.840 -0.019 0.000 0.893 440 L CB 0.476 42.392 42.059 -0.239 0.000 1.138 440 L HN 0.215 nan 8.230 nan 0.000 0.491 441 Q N 3.412 123.225 119.800 0.022 0.000 2.205 441 Q HA 0.294 4.625 4.340 -0.014 0.000 0.249 441 Q C 1.016 176.975 176.000 -0.069 0.000 0.948 441 Q CA 0.333 56.175 55.803 0.065 0.000 0.895 441 Q CB 1.379 30.127 28.738 0.017 0.000 1.249 441 Q HN 0.886 nan 8.270 nan 0.000 0.458 442 G N 1.299 110.107 108.800 0.013 0.000 2.442 442 G HA2 -0.276 3.676 3.960 -0.014 0.000 0.219 442 G HA3 -0.276 3.676 3.960 -0.014 0.000 0.219 442 G C 0.971 175.781 174.900 -0.151 0.000 1.141 442 G CA 0.814 45.793 45.100 -0.202 0.000 0.763 442 G HN 0.557 nan 8.290 nan 0.000 0.554 443 E N 0.522 120.683 120.200 -0.066 0.000 2.106 443 E HA -0.014 4.327 4.350 -0.014 0.000 0.192 443 E C 2.413 178.954 176.600 -0.098 0.000 0.984 443 E CA 1.051 57.417 56.400 -0.057 0.000 0.806 443 E CB -0.097 29.592 29.700 -0.017 0.000 0.750 443 E HN 0.580 nan 8.360 nan 0.000 0.458 444 E N -0.102 120.030 120.200 -0.113 0.000 2.047 444 E HA -0.179 4.163 4.350 -0.014 0.000 0.191 444 E C 1.839 178.324 176.600 -0.192 0.000 0.987 444 E CA 0.909 57.231 56.400 -0.130 0.000 0.799 444 E CB -0.236 29.390 29.700 -0.124 0.000 0.752 444 E HN 0.243 nan 8.360 nan 0.000 0.449 445 F N 1.961 121.638 119.950 -0.456 0.000 2.091 445 F HA -0.247 4.271 4.527 -0.015 0.000 0.299 445 F C 2.188 177.773 175.800 -0.359 0.000 1.103 445 F CA 1.706 59.367 58.000 -0.565 0.000 1.228 445 F CB -0.535 37.758 39.000 -1.178 0.000 0.984 445 F HN -0.078 nan 8.300 nan 0.000 0.477 446 V N -1.743 117.797 119.914 -0.624 0.000 2.515 446 V HA -0.211 3.900 4.120 -0.014 0.000 0.250 446 V C 2.392 178.298 176.094 -0.312 0.000 1.058 446 V CA 1.548 63.504 62.300 -0.573 0.000 1.064 446 V CB -1.879 29.799 31.823 -0.242 0.000 0.675 446 V HN 0.535 nan 8.190 nan 0.000 0.461 447 C N 0.320 119.489 119.300 -0.219 0.000 2.432 447 C HA -0.010 4.441 4.460 -0.014 0.000 0.277 447 C C 2.767 177.681 174.990 -0.128 0.000 1.249 447 C CA 1.284 60.227 59.018 -0.125 0.000 1.725 447 C CB -1.196 26.495 27.740 -0.082 0.000 2.028 447 C HN 0.599 nan 8.230 nan 0.000 0.477 448 L N 0.648 121.766 121.223 -0.174 0.000 2.042 448 L HA -0.201 4.130 4.340 -0.014 0.000 0.210 448 L C 2.674 179.471 176.870 -0.121 0.000 1.076 448 L CA 1.670 56.440 54.840 -0.117 0.000 0.749 448 L CB -0.696 41.310 42.059 -0.089 0.000 0.893 448 L HN 0.411 nan 8.230 nan 0.000 0.432 449 K N -0.318 119.913 120.400 -0.281 0.000 2.057 449 K HA -0.153 4.158 4.320 -0.014 0.000 0.207 449 K C 2.238 178.880 176.600 0.070 0.000 1.049 449 K CA 1.591 57.753 56.287 -0.209 0.000 0.931 449 K CB 0.056 32.227 32.500 -0.549 0.000 0.714 449 K HN 0.116 nan 8.250 nan 0.000 0.440 450 S N 0.816 116.572 115.700 0.094 0.000 2.402 450 S HA -0.043 4.418 4.470 -0.014 0.000 0.229 450 S C 1.790 176.419 174.600 0.048 0.000 1.021 450 S CA 0.894 59.167 58.200 0.122 0.000 0.974 450 S CB -0.145 63.071 63.200 0.028 0.000 0.800 450 S HN 0.259 nan 8.310 nan 0.000 0.484 451 I N 1.296 121.877 120.570 0.017 0.000 2.179 451 I HA -0.207 3.955 4.170 -0.014 0.000 0.242 451 I C 2.016 178.148 176.117 0.025 0.000 1.088 451 I CA 1.214 62.522 61.300 0.013 0.000 1.357 451 I CB -0.420 37.584 38.000 0.006 0.000 1.051 451 I HN 0.262 nan 8.210 nan 0.000 0.409 452 I N 0.300 120.893 120.570 0.038 0.000 2.118 452 I HA -0.347 3.815 4.170 -0.014 0.000 0.241 452 I C 2.599 178.756 176.117 0.065 0.000 1.070 452 I CA 1.414 62.741 61.300 0.045 0.000 1.327 452 I CB -0.413 37.613 38.000 0.044 0.000 1.034 452 I HN 0.253 nan 8.210 nan 0.000 0.405 453 L N 0.668 121.964 121.223 0.121 0.000 2.013 453 L HA -0.233 4.099 4.340 -0.014 0.000 0.212 453 L C 2.223 179.154 176.870 0.102 0.000 1.073 453 L CA 2.010 56.930 54.840 0.134 0.000 0.753 453 L CB -0.435 41.688 42.059 0.106 0.000 0.890 453 L HN 0.164 nan 8.230 nan 0.000 0.432 454 L N -1.109 120.150 121.223 0.059 0.000 2.209 454 L HA -0.050 4.281 4.340 -0.014 0.000 0.207 454 L C 2.189 179.010 176.870 -0.082 0.000 1.094 454 L CA 1.096 55.953 54.840 0.028 0.000 0.790 454 L CB -0.467 41.599 42.059 0.013 0.000 0.932 454 L HN 0.391 nan 8.230 nan 0.000 0.447 455 N N -0.499 118.156 118.700 -0.075 0.000 2.251 455 N HA -0.111 4.620 4.740 -0.014 0.000 0.181 455 N C 1.899 177.306 175.510 -0.171 0.000 1.019 455 N CA 1.157 54.122 53.050 -0.141 0.000 0.862 455 N CB 0.172 38.629 38.487 -0.049 0.000 0.992 455 N HN -0.028 nan 8.380 nan 0.000 0.429 456 S N -1.145 114.509 115.700 -0.077 0.000 2.370 456 S HA -0.049 4.413 4.470 -0.014 0.000 0.226 456 S C 1.609 176.160 174.600 -0.082 0.000 1.033 456 S CA 1.383 59.553 58.200 -0.049 0.000 1.011 456 S CB -0.595 62.602 63.200 -0.005 0.000 0.852 456 S HN 0.610 nan 8.310 nan 0.000 0.457 457 G N -0.104 108.623 108.800 -0.121 0.000 3.233 457 G HA2 0.173 4.124 3.960 -0.014 0.000 0.234 457 G HA3 0.173 4.124 3.960 -0.014 0.000 0.234 457 G C 1.076 175.788 174.900 -0.314 0.000 1.137 457 G CA -0.002 45.038 45.100 -0.099 0.000 0.763 457 G HN 0.350 nan 8.290 nan 0.000 0.549 458 V N 0.209 119.760 119.914 -0.604 0.000 2.407 458 V HA -0.141 3.970 4.120 -0.014 0.000 0.248 458 V C 2.083 177.692 176.094 -0.808 0.000 1.055 458 V CA 1.517 63.170 62.300 -1.077 0.000 1.049 458 V CB -0.388 30.887 31.823 -0.914 0.000 0.662 458 V HN 0.478 nan 8.190 nan 0.000 0.455 459 Y N 0.857 121.026 120.300 -0.218 0.000 2.546 459 Y HA 0.074 4.616 4.550 -0.014 0.000 0.287 459 Y C 2.371 178.253 175.900 -0.029 0.000 1.158 459 Y CA 0.910 58.966 58.100 -0.073 0.000 1.307 459 Y CB -0.988 37.471 38.460 -0.001 0.000 1.036 459 Y HN 0.480 nan 8.280 nan 0.000 0.532 460 T N -2.917 111.682 114.554 0.075 0.000 3.144 460 T HA 0.113 4.454 4.350 -0.014 0.000 0.249 460 T C 0.495 175.218 174.700 0.038 0.000 1.089 460 T CA -0.164 62.020 62.100 0.140 0.000 0.989 460 T CB -0.545 68.496 68.868 0.287 0.000 0.992 460 T HN -0.198 nan 8.240 nan 0.000 0.540 471 E N 3.089 123.290 120.200 0.002 0.000 2.072 471 E HA -0.097 4.245 4.350 -0.014 0.000 0.191 471 E C 1.808 178.476 176.600 0.114 0.000 0.985 471 E CA 1.072 57.467 56.400 -0.009 0.000 0.801 471 E CB -0.332 29.271 29.700 -0.163 0.000 0.750 471 E HN 0.303 nan 8.360 nan 0.000 0.452 472 K N 0.573 121.066 120.400 0.155 0.000 2.097 472 K HA -0.116 4.195 4.320 -0.014 0.000 0.205 472 K C 2.063 178.727 176.600 0.107 0.000 1.050 472 K CA 1.300 57.689 56.287 0.170 0.000 0.938 472 K CB -0.138 32.501 32.500 0.232 0.000 0.718 472 K HN 0.189 nan 8.250 nan 0.000 0.442 473 D N 0.335 120.831 120.400 0.160 0.000 2.144 473 D HA -0.204 4.427 4.640 -0.014 0.000 0.199 473 D C 1.815 178.200 176.300 0.141 0.000 0.984 473 D CA 1.071 55.174 54.000 0.172 0.000 0.834 473 D CB 0.103 40.982 40.800 0.132 0.000 0.955 473 D HN 0.327 nan 8.370 nan 0.000 0.465 474 H N 0.644 119.736 119.070 0.036 0.000 2.363 474 H HA -0.029 4.519 4.556 -0.013 0.000 0.301 474 H C 2.509 177.840 175.328 0.006 0.000 1.074 474 H CA 0.717 56.775 56.048 0.017 0.000 1.354 474 H CB -0.007 29.752 29.762 -0.005 0.000 1.397 474 H HN 0.181 nan 8.280 nan 0.000 0.516 475 I N 0.266 120.838 120.570 0.003 0.000 2.226 475 I HA -0.292 3.869 4.170 -0.014 0.000 0.245 475 I C 2.152 178.179 176.117 -0.149 0.000 1.100 475 I CA 1.418 62.657 61.300 -0.103 0.000 1.374 475 I CB -0.419 37.502 38.000 -0.131 0.000 1.057 475 I HN 0.372 nan 8.210 nan 0.000 0.413 476 H N -0.156 118.905 119.070 -0.015 0.000 2.457 476 H HA -0.037 4.513 4.556 -0.010 0.000 0.294 476 H C 2.389 177.692 175.328 -0.041 0.000 1.064 476 H CA 0.752 56.791 56.048 -0.015 0.000 1.330 476 H CB 0.147 29.925 29.762 0.027 0.000 1.395 476 H HN 0.187 nan 8.280 nan 0.000 0.541 477 R N 0.007 120.524 120.500 0.027 0.000 2.073 477 R HA -0.078 4.253 4.340 -0.014 0.000 0.229 477 R C 2.217 178.458 176.300 -0.097 0.000 1.120 477 R CA 1.210 57.285 56.100 -0.042 0.000 0.967 477 R CB -0.152 30.099 30.300 -0.082 0.000 0.862 477 R HN 0.153 nan 8.270 nan 0.000 0.436 478 V N 1.594 121.394 119.914 -0.191 0.000 2.427 478 V HA -0.208 3.904 4.120 -0.014 0.000 0.248 478 V C 2.317 178.370 176.094 -0.068 0.000 1.051 478 V CA 1.481 63.685 62.300 -0.160 0.000 1.048 478 V CB -0.425 31.270 31.823 -0.213 0.000 0.666 478 V HN 0.270 nan 8.190 nan 0.000 0.456 479 L N -0.199 121.003 121.223 -0.034 0.000 2.046 479 L HA -0.200 4.131 4.340 -0.014 0.000 0.208 479 L C 2.415 179.294 176.870 0.015 0.000 1.077 479 L CA 1.614 56.458 54.840 0.007 0.000 0.747 479 L CB -0.694 41.400 42.059 0.057 0.000 0.896 479 L HN 0.325 nan 8.230 nan 0.000 0.432 480 D N 0.045 120.455 120.400 0.018 0.000 2.104 480 D HA -0.185 4.446 4.640 -0.014 0.000 0.194 480 D C 2.207 178.507 176.300 0.000 0.000 0.994 480 D CA 1.115 55.123 54.000 0.013 0.000 0.830 480 D CB -0.084 40.723 40.800 0.012 0.000 0.959 480 D HN 0.189 nan 8.370 nan 0.000 0.452 481 K N 0.197 120.587 120.400 -0.016 0.000 2.097 481 K HA -0.071 4.241 4.320 -0.014 0.000 0.206 481 K C 2.280 178.871 176.600 -0.015 0.000 1.049 481 K CA 0.600 56.874 56.287 -0.022 0.000 0.933 481 K CB -0.121 32.356 32.500 -0.038 0.000 0.717 481 K HN 0.288 nan 8.250 nan 0.000 0.442 482 I N 0.634 121.196 120.570 -0.014 0.000 2.406 482 I HA -0.185 3.977 4.170 -0.014 0.000 0.249 482 I C 2.093 178.212 176.117 0.003 0.000 1.122 482 I CA 0.938 62.232 61.300 -0.010 0.000 1.431 482 I CB -0.517 37.473 38.000 -0.015 0.000 1.087 482 I HN 0.083 nan 8.210 nan 0.000 0.424 483 T N 0.344 114.904 114.554 0.010 0.000 2.684 483 T HA -0.192 4.149 4.350 -0.014 0.000 0.267 483 T C 1.496 176.215 174.700 0.031 0.000 1.036 483 T CA 1.671 63.784 62.100 0.022 0.000 1.148 483 T CB -0.360 68.523 68.868 0.025 0.000 0.863 483 T HN 0.290 nan 8.240 nan 0.000 0.436 484 D N 0.938 121.353 120.400 0.025 0.000 2.149 484 D HA -0.078 4.553 4.640 -0.014 0.000 0.198 484 D C 2.327 178.658 176.300 0.052 0.000 0.990 484 D CA 1.281 55.301 54.000 0.032 0.000 0.839 484 D CB -0.616 40.189 40.800 0.009 0.000 0.948 484 D HN 0.367 nan 8.370 nan 0.000 0.460 485 T N 0.808 115.383 114.554 0.036 0.000 2.777 485 T HA -0.041 4.300 4.350 -0.014 0.000 0.266 485 T C 2.250 177.003 174.700 0.088 0.000 1.040 485 T CA 0.424 62.560 62.100 0.061 0.000 1.141 485 T CB -0.246 68.635 68.868 0.022 0.000 0.868 485 T HN 0.114 nan 8.240 nan 0.000 0.444 486 L N 0.470 121.719 121.223 0.044 0.000 2.046 486 L HA -0.060 4.271 4.340 -0.014 0.000 0.208 486 L C 2.483 179.370 176.870 0.028 0.000 1.077 486 L CA 0.918 55.772 54.840 0.022 0.000 0.747 486 L CB -0.435 41.628 42.059 0.007 0.000 0.896 486 L HN 0.242 nan 8.230 nan 0.000 0.432 487 I N -0.679 119.921 120.570 0.050 0.000 2.315 487 I HA -0.302 3.859 4.170 -0.014 0.000 0.248 487 I C 2.513 178.659 176.117 0.049 0.000 1.117 487 I CA 1.519 62.846 61.300 0.046 0.000 1.404 487 I CB -1.125 36.916 38.000 0.069 0.000 1.071 487 I HN 0.392 nan 8.210 nan 0.000 0.419 488 H N 1.576 120.642 119.070 -0.007 0.000 2.319 488 H HA -0.162 4.385 4.556 -0.015 0.000 0.299 488 H C 2.186 177.507 175.328 -0.013 0.000 1.092 488 H CA 1.849 57.892 56.048 -0.009 0.000 1.302 488 H CB -0.328 29.429 29.762 -0.007 0.000 1.373 488 H HN 0.218 nan 8.280 nan 0.000 0.497 489 L N -0.632 120.511 121.223 -0.133 0.000 2.131 489 L HA -0.183 4.149 4.340 -0.014 0.000 0.210 489 L C 2.567 179.345 176.870 -0.153 0.000 1.092 489 L CA 1.527 56.260 54.840 -0.179 0.000 0.759 489 L CB -0.316 41.709 42.059 -0.056 0.000 0.903 489 L HN 0.411 nan 8.230 nan 0.000 0.435 490 M N -1.205 118.335 119.600 -0.100 0.000 2.287 490 M HA -0.047 4.424 4.480 -0.014 0.000 0.266 490 M C 2.531 178.774 176.300 -0.095 0.000 1.079 490 M CA 1.338 56.590 55.300 -0.081 0.000 1.146 490 M CB -0.397 32.170 32.600 -0.055 0.000 1.374 490 M HN 0.254 nan 8.290 nan 0.000 0.435 491 A N 0.900 123.658 122.820 -0.103 0.000 1.858 491 A HA -0.208 4.104 4.320 -0.014 0.000 0.216 491 A C 2.195 179.706 177.584 -0.121 0.000 1.190 491 A CA 1.937 53.917 52.037 -0.095 0.000 0.617 491 A CB -0.744 18.219 19.000 -0.061 0.000 0.827 491 A HN 0.421 nan 8.150 nan 0.000 0.443 492 K N -0.270 120.002 120.400 -0.212 0.000 2.160 492 K HA -0.141 4.170 4.320 -0.014 0.000 0.206 492 K C 1.735 178.262 176.600 -0.121 0.000 1.047 492 K CA 1.327 57.491 56.287 -0.205 0.000 0.930 492 K CB -0.280 32.012 32.500 -0.346 0.000 0.720 492 K HN 0.406 nan 8.250 nan 0.000 0.450 493 A N -0.190 122.565 122.820 -0.108 0.000 2.238 493 A HA 0.188 4.499 4.320 -0.014 0.000 0.208 493 A C 1.225 178.776 177.584 -0.055 0.000 1.177 493 A CA 0.912 52.907 52.037 -0.070 0.000 0.804 493 A CB -0.234 18.729 19.000 -0.062 0.000 0.823 493 A HN 0.557 nan 8.150 nan 0.000 0.482 494 G N -1.826 106.939 108.800 -0.059 0.000 2.175 494 G HA2 -0.172 3.779 3.960 -0.014 0.000 0.244 494 G HA3 -0.172 3.779 3.960 -0.014 0.000 0.244 494 G C -0.083 174.790 174.900 -0.046 0.000 0.982 494 G CA 0.116 45.188 45.100 -0.046 0.000 0.641 494 G HN 0.333 nan 8.290 nan 0.000 0.527 495 L N 2.272 123.462 121.223 -0.054 0.000 2.426 495 L HA 0.505 4.836 4.340 -0.014 0.000 0.271 495 L C 1.724 178.554 176.870 -0.066 0.000 1.169 495 L CA 0.758 55.564 54.840 -0.056 0.000 0.836 495 L CB 0.644 42.667 42.059 -0.061 0.000 1.112 495 L HN 0.454 nan 8.230 nan 0.000 0.465 496 T N -0.246 114.270 114.554 -0.063 0.000 2.802 496 T HA 0.123 4.464 4.350 -0.014 0.000 0.305 496 T C 1.379 176.006 174.700 -0.121 0.000 1.053 496 T CA -0.629 61.428 62.100 -0.072 0.000 1.058 496 T CB 0.467 69.302 68.868 -0.053 0.000 0.988 496 T HN 0.325 nan 8.240 nan 0.000 0.539 497 L N 0.961 122.100 121.223 -0.141 0.000 2.013 497 L HA -0.105 4.226 4.340 -0.014 0.000 0.212 497 L C 3.066 179.719 176.870 -0.361 0.000 1.073 497 L CA 1.916 56.592 54.840 -0.273 0.000 0.753 497 L CB -1.414 40.542 42.059 -0.172 0.000 0.890 497 L HN 0.919 nan 8.230 nan 0.000 0.432 498 Q N -1.028 118.683 119.800 -0.148 0.000 2.096 498 Q HA -0.263 4.068 4.340 -0.014 0.000 0.204 498 Q C 2.184 178.149 176.000 -0.060 0.000 0.982 498 Q CA 1.816 57.584 55.803 -0.058 0.000 0.850 498 Q CB 0.012 28.746 28.738 -0.008 0.000 0.901 498 Q HN 0.600 nan 8.270 nan 0.000 0.422 499 Q N -0.429 119.326 119.800 -0.075 0.000 2.172 499 Q HA -0.167 4.165 4.340 -0.014 0.000 0.200 499 Q C 2.086 178.047 176.000 -0.064 0.000 0.964 499 Q CA 1.195 56.968 55.803 -0.051 0.000 0.855 499 Q CB 0.120 28.830 28.738 -0.047 0.000 0.918 499 Q HN 0.466 nan 8.270 nan 0.000 0.444 500 Q N -0.517 119.202 119.800 -0.135 0.000 2.050 500 Q HA -0.180 4.151 4.340 -0.014 0.000 0.202 500 Q C 1.906 177.875 176.000 -0.052 0.000 0.980 500 Q CA 1.179 56.902 55.803 -0.132 0.000 0.840 500 Q CB -0.028 28.579 28.738 -0.218 0.000 0.898 500 Q HN 0.502 nan 8.270 nan 0.000 0.424 501 H N 0.593 119.662 119.070 -0.002 0.000 2.389 501 H HA -0.058 4.496 4.556 -0.004 0.000 0.299 501 H C 2.000 177.328 175.328 0.001 0.000 1.081 501 H CA 1.165 57.214 56.048 0.001 0.000 1.345 501 H CB -0.080 29.683 29.762 0.001 0.000 1.393 501 H HN 0.365 nan 8.280 nan 0.000 0.520 502 Q N 0.321 120.188 119.800 0.111 0.000 2.084 502 Q HA -0.138 4.193 4.340 -0.014 0.000 0.202 502 Q C 2.464 178.488 176.000 0.041 0.000 0.978 502 Q CA 1.155 56.995 55.803 0.061 0.000 0.844 502 Q CB 0.014 28.773 28.738 0.036 0.000 0.898 502 Q HN 0.325 nan 8.270 nan 0.000 0.426 503 R N 0.478 120.995 120.500 0.027 0.000 2.090 503 R HA -0.140 4.192 4.340 -0.014 0.000 0.228 503 R C 2.236 178.549 176.300 0.022 0.000 1.110 503 R CA 0.689 56.798 56.100 0.015 0.000 0.973 503 R CB -0.168 30.130 30.300 -0.004 0.000 0.869 503 R HN 0.194 nan 8.270 nan 0.000 0.440 504 L N 0.843 122.090 121.223 0.040 0.000 2.012 504 L HA -0.099 4.232 4.340 -0.014 0.000 0.210 504 L C 2.265 179.160 176.870 0.041 0.000 1.073 504 L CA 2.279 57.146 54.840 0.044 0.000 0.748 504 L CB -0.831 41.273 42.059 0.075 0.000 0.891 504 L HN 0.245 nan 8.230 nan 0.000 0.431 505 A N -1.130 121.718 122.820 0.047 0.000 1.883 505 A HA -0.297 4.014 4.320 -0.014 0.000 0.217 505 A C 2.199 179.805 177.584 0.037 0.000 1.186 505 A CA 2.006 54.066 52.037 0.038 0.000 0.624 505 A CB -0.686 18.335 19.000 0.036 0.000 0.822 505 A HN 0.667 nan 8.150 nan 0.000 0.444 506 Q N -0.435 119.386 119.800 0.035 0.000 2.061 506 Q HA -0.120 4.211 4.340 -0.014 0.000 0.204 506 Q C 2.110 178.138 176.000 0.047 0.000 0.984 506 Q CA 1.675 57.500 55.803 0.036 0.000 0.846 506 Q CB -0.347 28.409 28.738 0.030 0.000 0.902 506 Q HN 0.694 nan 8.270 nan 0.000 0.421 507 L N 0.047 121.291 121.223 0.035 0.000 2.056 507 L HA -0.185 4.146 4.340 -0.014 0.000 0.207 507 L C 2.247 179.151 176.870 0.057 0.000 1.078 507 L CA 0.928 55.788 54.840 0.033 0.000 0.749 507 L CB -0.419 41.636 42.059 -0.006 0.000 0.901 507 L HN 0.292 nan 8.230 nan 0.000 0.433 508 L N -0.545 120.706 121.223 0.047 0.000 2.141 508 L HA -0.200 4.132 4.340 -0.014 0.000 0.209 508 L C 2.440 179.350 176.870 0.067 0.000 1.094 508 L CA 0.929 55.801 54.840 0.054 0.000 0.763 508 L CB -0.374 41.712 42.059 0.044 0.000 0.908 508 L HN 0.306 nan 8.230 nan 0.000 0.437 509 L N -0.429 120.833 121.223 0.064 0.000 2.217 509 L HA -0.166 4.166 4.340 -0.014 0.000 0.211 509 L C 2.397 179.323 176.870 0.093 0.000 1.107 509 L CA 0.919 55.799 54.840 0.066 0.000 0.783 509 L CB -0.236 41.851 42.059 0.047 0.000 0.919 509 L HN 0.233 nan 8.230 nan 0.000 0.442 510 I N -0.314 120.327 120.570 0.119 0.000 2.361 510 I HA -0.300 3.861 4.170 -0.014 0.000 0.251 510 I C 2.294 178.517 176.117 0.175 0.000 1.133 510 I CA 1.093 62.499 61.300 0.176 0.000 1.413 510 I CB -0.176 37.980 38.000 0.259 0.000 1.073 510 I HN 0.242 nan 8.210 nan 0.000 0.424 511 L N -0.181 121.123 121.223 0.135 0.000 2.127 511 L HA -0.228 4.103 4.340 -0.014 0.000 0.211 511 L C 2.711 179.639 176.870 0.096 0.000 1.089 511 L CA 1.376 56.280 54.840 0.107 0.000 0.757 511 L CB -0.721 41.386 42.059 0.081 0.000 0.899 511 L HN 0.304 nan 8.230 nan 0.000 0.434 512 S N -0.969 114.793 115.700 0.104 0.000 2.368 512 S HA -0.268 4.194 4.470 -0.014 0.000 0.225 512 S C 2.094 176.777 174.600 0.138 0.000 1.030 512 S CA 1.211 59.473 58.200 0.104 0.000 0.999 512 S CB -0.369 62.885 63.200 0.089 0.000 0.844 512 S HN 0.532 nan 8.310 nan 0.000 0.459 513 H N 0.214 119.314 119.070 0.049 0.000 2.423 513 H HA 0.057 4.604 4.556 -0.015 0.000 0.297 513 H C 2.075 177.444 175.328 0.068 0.000 1.075 513 H CA 1.509 57.587 56.048 0.050 0.000 1.342 513 H CB -0.102 29.671 29.762 0.018 0.000 1.395 513 H HN 0.450 nan 8.280 nan 0.000 0.530 514 I N 0.414 120.991 120.570 0.012 0.000 2.252 514 I HA -0.246 3.915 4.170 -0.014 0.000 0.245 514 I C 2.822 178.892 176.117 -0.078 0.000 1.102 514 I CA 0.971 62.233 61.300 -0.063 0.000 1.385 514 I CB -0.200 37.808 38.000 0.015 0.000 1.064 514 I HN 0.134 nan 8.210 nan 0.000 0.414 515 R N 0.610 121.100 120.500 -0.017 0.000 2.083 515 R HA -0.269 4.062 4.340 -0.014 0.000 0.237 515 R C 2.388 178.666 176.300 -0.038 0.000 1.137 515 R CA 1.961 58.049 56.100 -0.020 0.000 0.951 515 R CB -0.736 29.582 30.300 0.030 0.000 0.851 515 R HN 0.371 nan 8.270 nan 0.000 0.434 516 H N -0.387 118.622 119.070 -0.101 0.000 2.319 516 H HA -0.117 4.431 4.556 -0.014 0.000 0.297 516 H C 1.862 177.092 175.328 -0.164 0.000 1.097 516 H CA 2.736 58.719 56.048 -0.108 0.000 1.285 516 H CB -0.099 29.613 29.762 -0.082 0.000 1.368 516 H HN 0.208 nan 8.280 nan 0.000 0.495 517 M N -1.112 118.359 119.600 -0.214 0.000 2.117 517 M HA -0.184 4.288 4.480 -0.014 0.000 0.262 517 M C 2.672 178.831 176.300 -0.235 0.000 1.065 517 M CA 1.601 56.749 55.300 -0.252 0.000 1.114 517 M CB -0.282 32.151 32.600 -0.279 0.000 1.361 517 M HN 0.302 nan 8.290 nan 0.000 0.408 518 S N 0.848 116.410 115.700 -0.230 0.000 2.353 518 S HA -0.177 4.284 4.470 -0.014 0.000 0.222 518 S C 1.686 176.118 174.600 -0.281 0.000 1.035 518 S CA 1.717 59.751 58.200 -0.278 0.000 1.025 518 S CB -0.336 62.696 63.200 -0.279 0.000 0.902 518 S HN 0.442 nan 8.310 nan 0.000 0.440 519 N N 1.138 119.695 118.700 -0.239 0.000 2.069 519 N HA -0.084 4.648 4.740 -0.014 0.000 0.191 519 N C 1.694 177.080 175.510 -0.207 0.000 1.031 519 N CA 1.243 54.166 53.050 -0.212 0.000 0.852 519 N CB -0.496 37.886 38.487 -0.175 0.000 1.018 519 N HN 0.291 nan 8.380 nan 0.000 0.423 520 K N 0.558 120.802 120.400 -0.260 0.000 2.057 520 K HA 0.011 4.322 4.320 -0.014 0.000 0.207 520 K C 2.013 178.555 176.600 -0.097 0.000 1.049 520 K CA 1.142 57.316 56.287 -0.189 0.000 0.931 520 K CB -1.042 31.320 32.500 -0.230 0.000 0.714 520 K HN 0.271 nan 8.250 nan 0.000 0.440 521 G N 0.185 108.907 108.800 -0.129 0.000 2.422 521 G HA2 -0.272 3.680 3.960 -0.014 0.000 0.218 521 G HA3 -0.272 3.680 3.960 -0.014 0.000 0.218 521 G C 1.572 176.454 174.900 -0.031 0.000 1.146 521 G CA 1.046 46.100 45.100 -0.076 0.000 0.769 521 G HN 0.195 nan 8.290 nan 0.000 0.547 522 M N 1.425 120.953 119.600 -0.121 0.000 2.117 522 M HA -0.046 4.426 4.480 -0.014 0.000 0.262 522 M C 2.597 178.916 176.300 0.032 0.000 1.065 522 M CA 2.052 57.297 55.300 -0.090 0.000 1.114 522 M CB -0.405 32.051 32.600 -0.239 0.000 1.361 522 M HN 0.584 nan 8.290 nan 0.000 0.408 523 E N -2.175 118.035 120.200 0.017 0.000 2.106 523 E HA -0.270 4.071 4.350 -0.014 0.000 0.192 523 E C 2.132 178.813 176.600 0.134 0.000 0.984 523 E CA 1.381 57.825 56.400 0.072 0.000 0.806 523 E CB -0.975 28.739 29.700 0.024 0.000 0.750 523 E HN 0.657 nan 8.360 nan 0.000 0.458 524 H N 1.130 120.216 119.070 0.026 0.000 2.293 524 H HA -0.108 4.439 4.556 -0.014 0.000 0.300 524 H C 2.263 177.617 175.328 0.043 0.000 1.082 524 H CA 1.636 57.698 56.048 0.023 0.000 1.308 524 H CB 0.012 29.771 29.762 -0.005 0.000 1.375 524 H HN 0.274 nan 8.280 nan 0.000 0.495 525 L N 0.741 122.065 121.223 0.168 0.000 2.081 525 L HA -0.234 4.098 4.340 -0.014 0.000 0.212 525 L C 2.369 179.292 176.870 0.089 0.000 1.080 525 L CA 1.795 56.712 54.840 0.128 0.000 0.754 525 L CB -1.218 40.953 42.059 0.187 0.000 0.893 525 L HN 0.267 nan 8.230 nan 0.000 0.433 526 Y N -0.854 119.448 120.300 0.003 0.000 2.200 526 Y HA -0.211 4.331 4.550 -0.014 0.000 0.290 526 Y C 2.940 178.814 175.900 -0.043 0.000 1.137 526 Y CA 1.801 59.899 58.100 -0.003 0.000 1.163 526 Y CB -0.473 37.995 38.460 0.013 0.000 0.988 526 Y HN 0.338 nan 8.280 nan 0.000 0.518 527 S N -0.467 115.219 115.700 -0.023 0.000 2.356 527 S HA -0.188 4.273 4.470 -0.014 0.000 0.223 527 S C 2.000 176.473 174.600 -0.212 0.000 1.032 527 S CA 1.681 59.801 58.200 -0.133 0.000 1.005 527 S CB -0.309 62.815 63.200 -0.128 0.000 0.867 527 S HN 0.444 nan 8.310 nan 0.000 0.449 528 M N 1.480 120.931 119.600 -0.248 0.000 2.279 528 M HA -0.025 4.446 4.480 -0.014 0.000 0.264 528 M C 2.095 178.303 176.300 -0.154 0.000 1.062 528 M CA 1.344 56.520 55.300 -0.207 0.000 1.099 528 M CB -1.175 31.309 32.600 -0.194 0.000 1.394 528 M HN 0.412 nan 8.290 nan 0.000 0.426 529 K N -0.207 120.088 120.400 -0.174 0.000 2.044 529 K HA -0.080 4.231 4.320 -0.014 0.000 0.204 529 K C 2.084 178.553 176.600 -0.220 0.000 1.049 529 K CA 1.257 57.438 56.287 -0.176 0.000 0.945 529 K CB 0.070 32.462 32.500 -0.180 0.000 0.724 529 K HN 0.322 nan 8.250 nan 0.000 0.440 530 C N 1.883 120.987 119.300 -0.328 0.000 2.432 530 C HA -0.018 4.434 4.460 -0.014 0.000 0.277 530 C C 2.223 177.117 174.990 -0.161 0.000 1.249 530 C CA 0.741 59.594 59.018 -0.275 0.000 1.725 530 C CB -0.585 26.957 27.740 -0.330 0.000 2.028 530 C HN 0.466 nan 8.230 nan 0.000 0.477 531 K N 0.692 121.004 120.400 -0.146 0.000 2.555 531 K HA -0.042 4.269 4.320 -0.014 0.000 0.193 531 K C 0.447 176.994 176.600 -0.088 0.000 1.032 531 K CA 0.303 56.529 56.287 -0.103 0.000 1.004 531 K CB -0.598 31.842 32.500 -0.100 0.000 0.804 531 K HN 0.627 nan 8.250 nan 0.000 0.496 532 N N 1.018 119.659 118.700 -0.098 0.000 2.735 532 N HA -0.172 4.559 4.740 -0.014 0.000 0.248 532 N C 0.644 176.117 175.510 -0.061 0.000 1.083 532 N CA 0.251 53.255 53.050 -0.075 0.000 0.703 532 N CB -0.650 37.800 38.487 -0.060 0.000 1.005 532 N HN 0.162 nan 8.380 nan 0.000 0.550 533 V N -2.610 117.262 119.914 -0.070 0.000 3.510 533 V HA 0.334 4.445 4.120 -0.014 0.000 0.270 533 V C 0.710 176.777 176.094 -0.045 0.000 1.201 533 V CA 0.896 63.161 62.300 -0.057 0.000 1.166 533 V CB 0.521 32.303 31.823 -0.069 0.000 0.825 533 V HN 0.130 nan 8.190 nan 0.000 0.484 534 V N 0.785 120.672 119.914 -0.044 0.000 2.971 534 V HA 0.381 4.492 4.120 -0.014 0.000 0.281 534 V C -2.778 173.299 176.094 -0.028 0.000 1.470 534 V CA -0.977 61.305 62.300 -0.030 0.000 0.966 534 V CB 2.770 34.577 31.823 -0.026 0.000 1.156 534 V HN 0.366 nan 8.190 nan 0.000 0.441 535 P HA 0.425 nan 4.420 nan 0.000 0.276 535 P C -1.209 176.085 177.300 -0.011 0.000 1.230 535 P CA -0.137 62.953 63.100 -0.016 0.000 0.776 535 P CB 0.925 32.619 31.700 -0.010 0.000 0.888 536 L N 1.619 122.835 121.223 -0.012 0.000 2.334 536 L HA 0.371 4.702 4.340 -0.014 0.000 0.273 536 L C 1.171 178.035 176.870 -0.011 0.000 1.013 536 L CA -0.937 53.899 54.840 -0.007 0.000 0.816 536 L CB 1.738 43.795 42.059 -0.003 0.000 1.278 536 L HN 0.448 nan 8.230 nan 0.000 0.431 537 S N -0.612 115.079 115.700 -0.014 0.000 2.584 537 S HA 0.036 4.498 4.470 -0.014 0.000 0.270 537 S C 0.583 175.166 174.600 -0.029 0.000 1.346 537 S CA -0.613 57.576 58.200 -0.019 0.000 1.018 537 S CB 0.980 64.167 63.200 -0.021 0.000 0.899 537 S HN 0.609 nan 8.310 nan 0.000 0.542 538 D N 0.402 120.787 120.400 -0.026 0.000 2.104 538 D HA -0.118 4.513 4.640 -0.014 0.000 0.194 538 D C 1.795 178.065 176.300 -0.049 0.000 0.994 538 D CA 1.181 55.164 54.000 -0.029 0.000 0.830 538 D CB -0.363 40.425 40.800 -0.020 0.000 0.959 538 D HN 0.496 nan 8.370 nan 0.000 0.452 539 L N 0.641 121.826 121.223 -0.063 0.000 2.046 539 L HA -0.129 4.202 4.340 -0.014 0.000 0.208 539 L C 2.113 178.880 176.870 -0.172 0.000 1.077 539 L CA 1.301 56.079 54.840 -0.102 0.000 0.747 539 L CB -0.625 41.377 42.059 -0.095 0.000 0.896 539 L HN -0.024 nan 8.230 nan 0.000 0.432 540 L N -0.965 120.163 121.223 -0.158 0.000 2.056 540 L HA -0.125 4.207 4.340 -0.014 0.000 0.207 540 L C 2.335 179.118 176.870 -0.145 0.000 1.078 540 L CA 1.623 56.331 54.840 -0.220 0.000 0.749 540 L CB -0.612 41.375 42.059 -0.120 0.000 0.901 540 L HN 0.276 nan 8.230 nan 0.000 0.433 541 L N -0.639 120.545 121.223 -0.065 0.000 2.079 541 L HA -0.259 4.072 4.340 -0.014 0.000 0.210 541 L C 2.540 179.405 176.870 -0.009 0.000 1.081 541 L CA 1.805 56.639 54.840 -0.011 0.000 0.752 541 L CB -0.533 41.524 42.059 -0.003 0.000 0.896 541 L HN 0.445 nan 8.230 nan 0.000 0.433 542 E N -0.108 120.060 120.200 -0.054 0.000 2.106 542 E HA -0.224 4.117 4.350 -0.014 0.000 0.192 542 E C 2.313 178.875 176.600 -0.062 0.000 0.984 542 E CA 0.977 57.350 56.400 -0.045 0.000 0.806 542 E CB 0.148 29.812 29.700 -0.060 0.000 0.750 542 E HN 0.315 nan 8.360 nan 0.000 0.458 543 M N 0.389 119.866 119.600 -0.205 0.000 2.229 543 M HA -0.082 4.389 4.480 -0.014 0.000 0.264 543 M C 2.323 178.688 176.300 0.109 0.000 1.063 543 M CA 0.735 55.835 55.300 -0.333 0.000 1.114 543 M CB -0.935 30.897 32.600 -1.281 0.000 1.387 543 M HN 0.237 nan 8.290 nan 0.000 0.420 544 L N 1.096 122.391 121.223 0.121 0.000 2.005 544 L HA -0.148 4.184 4.340 -0.014 0.000 0.207 544 L C 1.623 178.651 176.870 0.265 0.000 1.072 544 L CA 2.075 57.093 54.840 0.297 0.000 0.744 544 L CB -1.076 41.125 42.059 0.237 0.000 0.895 544 L HN 0.176 nan 8.230 nan 0.000 0.433 545 D N -0.374 120.129 120.400 0.171 0.000 2.190 545 D HA -0.178 4.454 4.640 -0.014 0.000 0.200 545 D C 2.148 178.522 176.300 0.124 0.000 0.992 545 D CA 1.311 55.393 54.000 0.137 0.000 0.854 545 D CB -0.111 40.742 40.800 0.089 0.000 0.936 545 D HN 0.505 nan 8.370 nan 0.000 0.462 546 A N -0.546 122.360 122.820 0.144 0.000 2.070 546 A HA -0.170 4.141 4.320 -0.014 0.000 0.220 546 A C 1.545 179.126 177.584 -0.006 0.000 1.159 546 A CA 1.088 53.167 52.037 0.070 0.000 0.656 546 A CB -0.500 18.538 19.000 0.063 0.000 0.800 546 A HN 0.411 nan 8.150 nan 0.000 0.453 547 H N -1.624 117.495 119.070 0.082 0.000 2.539 547 H HA 0.251 4.798 4.556 -0.015 0.000 0.269 547 H C 0.377 175.699 175.328 -0.010 0.000 0.980 547 H CA 0.278 56.352 56.048 0.043 0.000 1.152 547 H CB 0.366 30.162 29.762 0.056 0.000 1.407 547 H HN 0.286 nan 8.280 nan 0.000 0.564 548 R N 0.000 120.539 120.500 0.065 0.000 2.786 548 R HA 0.000 4.331 4.340 -0.014 0.000 0.208 548 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 548 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535