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 3l0m_1_B DATA FIRST_RESID 313 DATA SEQUENCE PLGSXPYSDA KAXLDEVAKI RELGVQRVTR IENLENAKKL WDNANSXLEK DATA SEQUENCE GNISGYLKAA NELHKFXKEK NLKEDDLRPE LSDKTISPKG YAILQSLWGA DATA SEQUENCE ASDYSRAAAT LTESTVEPGL VSAVNKXSAF FXDCKLSPNE RATPDPDFKV DATA SEQUENCE GKSKILVGIX QFIKDVADPT SKIWXHNTKA LXNHKIAAIQ KLERSNNVND DATA SEQUENCE ETLESVLSSK GENLSEYLSY KYATKDEGRE HRYTASTEXX XNVKEKYQQX DATA SEQUENCE RGDALKTEIL ADFKDKLAEA TDEQSLKQIV AELKSKDEYR ILAKGQGLTT DATA SEQUENCE QLLGLKTSSV SSFEKXVEET RESIKS 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 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P C 0.000 177.305 177.300 0.008 0.000 1.155 313 P CA 0.000 63.104 63.100 0.007 0.000 0.800 313 P CB 0.000 31.704 31.700 0.007 0.000 0.726 314 L N 0.571 121.800 121.223 0.010 0.000 2.270 314 L HA 0.263 4.603 4.340 0.000 0.000 0.210 314 L C 1.257 178.135 176.870 0.014 0.000 1.104 314 L CA 1.518 56.365 54.840 0.012 0.000 0.804 314 L CB -1.695 40.374 42.059 0.016 0.000 0.937 314 L HN 0.295 nan 8.230 nan 0.000 0.450 315 G N 0.693 109.501 108.800 0.013 0.000 2.472 315 G HA2 0.018 3.978 3.960 0.000 0.000 0.232 315 G HA3 0.018 3.978 3.960 0.000 0.000 0.232 315 G C 0.532 175.440 174.900 0.014 0.000 1.029 315 G CA 1.032 46.140 45.100 0.013 0.000 0.882 315 G HN 0.518 nan 8.290 nan 0.000 0.455 319 Y N 0.952 121.252 120.300 0.000 0.000 2.070 319 Y HA -0.159 4.391 4.550 0.000 0.000 0.280 319 Y C 2.583 178.483 175.900 0.000 0.000 1.148 319 Y CA 2.650 60.750 58.100 0.000 0.000 1.125 319 Y CB -0.511 37.949 38.460 0.000 0.000 0.975 319 Y HN 0.606 nan 8.280 nan 0.000 0.492 320 S N 0.595 116.263 115.700 -0.053 0.000 2.369 320 S HA -0.301 4.169 4.470 0.000 0.000 0.225 320 S C 1.648 176.175 174.600 -0.122 0.000 1.043 320 S CA 2.140 60.253 58.200 -0.145 0.000 1.074 320 S CB -0.927 62.245 63.200 -0.046 0.000 0.962 320 S HN 0.557 nan 8.310 nan 0.000 0.433 321 D N 1.345 121.714 120.400 -0.050 0.000 2.144 321 D HA 0.020 4.660 4.640 0.000 0.000 0.199 321 D C 2.303 178.578 176.300 -0.041 0.000 0.984 321 D CA 1.294 55.272 54.000 -0.036 0.000 0.834 321 D CB -0.507 40.288 40.800 -0.009 0.000 0.955 321 D HN 0.549 nan 8.370 nan 0.000 0.465 322 A N 1.767 124.567 122.820 -0.032 0.000 1.858 322 A HA -0.205 4.115 4.320 0.000 0.000 0.216 322 A C 2.119 179.668 177.584 -0.059 0.000 1.190 322 A CA 1.387 53.415 52.037 -0.016 0.000 0.617 322 A CB -0.262 18.767 19.000 0.047 0.000 0.827 322 A HN 0.055 nan 8.150 nan 0.000 0.443 323 K N 0.150 120.459 120.400 -0.150 0.000 2.002 323 K HA 0.028 4.348 4.320 0.000 0.000 0.209 323 K C 1.512 178.043 176.600 -0.115 0.000 1.048 323 K CA 0.859 57.039 56.287 -0.178 0.000 0.930 323 K CB -0.959 31.323 32.500 -0.362 0.000 0.714 323 K HN 0.488 nan 8.250 nan 0.000 0.438 327 D N 1.041 121.425 120.400 -0.027 0.000 2.087 327 D HA -0.227 4.413 4.640 0.000 0.000 0.192 327 D C 1.702 177.992 176.300 -0.017 0.000 0.993 327 D CA 1.802 55.788 54.000 -0.023 0.000 0.828 327 D CB 0.284 41.066 40.800 -0.030 0.000 0.968 327 D HN 0.167 nan 8.370 nan 0.000 0.448 328 E N -0.206 119.983 120.200 -0.018 0.000 2.233 328 E HA -0.153 4.197 4.350 0.000 0.000 0.199 328 E C 2.313 178.907 176.600 -0.010 0.000 1.004 328 E CA 0.591 56.982 56.400 -0.014 0.000 0.819 328 E CB -0.156 29.536 29.700 -0.014 0.000 0.738 328 E HN 0.305 nan 8.360 nan 0.000 0.478 329 V N 1.045 120.953 119.914 -0.009 0.000 2.379 329 V HA -0.194 3.926 4.120 0.000 0.000 0.245 329 V C 2.460 178.552 176.094 -0.005 0.000 1.044 329 V CA 1.556 63.853 62.300 -0.006 0.000 1.036 329 V CB -0.801 31.020 31.823 -0.004 0.000 0.664 329 V HN 0.240 nan 8.190 nan 0.000 0.453 330 A N 0.074 122.891 122.820 -0.006 0.000 1.940 330 A HA -0.261 4.059 4.320 0.000 0.000 0.219 330 A C 2.276 179.857 177.584 -0.004 0.000 1.176 330 A CA 2.045 54.080 52.037 -0.004 0.000 0.631 330 A CB -0.460 18.536 19.000 -0.006 0.000 0.814 330 A HN 0.564 nan 8.150 nan 0.000 0.446 331 K N -0.401 119.996 120.400 -0.006 0.000 2.063 331 K HA -0.099 4.221 4.320 0.000 0.000 0.208 331 K C 1.727 178.325 176.600 -0.004 0.000 1.048 331 K CA 1.422 57.705 56.287 -0.005 0.000 0.928 331 K CB -0.332 32.164 32.500 -0.007 0.000 0.713 331 K HN 0.442 nan 8.250 nan 0.000 0.442 332 I N 1.113 121.681 120.570 -0.004 0.000 2.394 332 I HA -0.207 3.963 4.170 0.000 0.000 0.251 332 I C 2.498 178.614 176.117 -0.001 0.000 1.136 332 I CA 1.087 62.385 61.300 -0.002 0.000 1.425 332 I CB -0.851 37.147 38.000 -0.002 0.000 1.079 332 I HN 0.257 nan 8.210 nan 0.000 0.425 333 R N 1.584 122.083 120.500 -0.001 0.000 2.081 333 R HA -0.183 4.157 4.340 0.000 0.000 0.235 333 R C 1.997 178.297 176.300 0.001 0.000 1.131 333 R CA 1.556 57.656 56.100 0.001 0.000 0.960 333 R CB 0.007 30.308 30.300 0.001 0.000 0.856 333 R HN 0.441 nan 8.270 nan 0.000 0.436 334 E N 0.743 120.943 120.200 0.000 0.000 2.017 334 E HA -0.172 4.178 4.350 0.000 0.000 0.193 334 E C 2.036 178.636 176.600 0.000 0.000 0.997 334 E CA 1.419 57.819 56.400 0.000 0.000 0.804 334 E CB -0.240 29.459 29.700 -0.001 0.000 0.757 334 E HN 0.364 nan 8.360 nan 0.000 0.448 335 L N 0.720 121.942 121.223 -0.001 0.000 2.551 335 L HA -0.091 4.249 4.340 0.000 0.000 0.230 335 L C 2.163 179.033 176.870 0.001 0.000 1.163 335 L CA 0.696 55.536 54.840 -0.001 0.000 0.826 335 L CB -0.846 41.212 42.059 -0.002 0.000 0.943 335 L HN 0.201 nan 8.230 nan 0.000 0.452 336 G N 0.755 109.556 108.800 0.002 0.000 2.610 336 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 336 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 336 G C 1.586 176.489 174.900 0.005 0.000 1.243 336 G CA 0.794 45.896 45.100 0.003 0.000 0.847 336 G HN 0.193 nan 8.290 nan 0.000 0.560 337 V N -0.409 119.509 119.914 0.006 0.000 2.324 337 V HA -0.306 3.814 4.120 0.000 0.000 0.250 337 V C 2.564 178.663 176.094 0.009 0.000 1.060 337 V CA 2.680 64.984 62.300 0.008 0.000 1.042 337 V CB -1.204 30.623 31.823 0.008 0.000 0.650 337 V HN 0.459 nan 8.190 nan 0.000 0.450 338 Q N 0.111 119.914 119.800 0.006 0.000 1.956 338 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 338 Q C 2.633 178.636 176.000 0.006 0.000 0.998 338 Q CA 2.224 58.030 55.803 0.004 0.000 0.855 338 Q CB -0.340 28.398 28.738 0.001 0.000 0.928 338 Q HN 0.460 nan 8.270 nan 0.000 0.418 339 R N 0.113 120.616 120.500 0.004 0.000 2.185 339 R HA -0.159 4.182 4.340 0.000 0.000 0.247 339 R C 1.955 178.261 176.300 0.009 0.000 1.159 339 R CA 1.392 57.495 56.100 0.004 0.000 0.988 339 R CB -0.796 29.505 30.300 0.002 0.000 0.871 339 R HN 0.326 nan 8.270 nan 0.000 0.458 340 V N -0.485 119.435 119.914 0.011 0.000 2.302 340 V HA -0.167 3.953 4.120 0.000 0.000 0.243 340 V C 2.290 178.398 176.094 0.022 0.000 1.036 340 V CA 2.167 64.476 62.300 0.015 0.000 1.020 340 V CB -0.867 30.964 31.823 0.014 0.000 0.657 340 V HN 0.313 nan 8.190 nan 0.000 0.453 341 T N -0.062 114.506 114.554 0.023 0.000 2.635 341 T HA -0.234 4.116 4.350 0.000 0.000 0.267 341 T C 2.135 176.857 174.700 0.037 0.000 1.040 341 T CA 1.496 63.616 62.100 0.033 0.000 1.156 341 T CB -0.309 68.575 68.868 0.027 0.000 0.863 341 T HN 0.202 nan 8.240 nan 0.000 0.430 342 R N 0.708 121.221 120.500 0.023 0.000 2.115 342 R HA -0.049 4.291 4.340 0.000 0.000 0.239 342 R C 2.484 178.802 176.300 0.030 0.000 1.133 342 R CA 1.493 57.604 56.100 0.019 0.000 0.935 342 R CB -1.030 29.274 30.300 0.007 0.000 0.853 342 R HN 0.464 nan 8.270 nan 0.000 0.433 343 I N 0.325 120.910 120.570 0.025 0.000 2.423 343 I HA -0.237 3.933 4.170 0.000 0.000 0.254 343 I C 2.290 178.431 176.117 0.041 0.000 1.151 343 I CA 1.153 62.469 61.300 0.025 0.000 1.421 343 I CB -0.288 37.721 38.000 0.016 0.000 1.079 343 I HN 0.318 nan 8.210 nan 0.000 0.431 344 E N 0.978 121.208 120.200 0.050 0.000 2.158 344 E HA -0.130 4.220 4.350 0.000 0.000 0.191 344 E C 1.804 178.468 176.600 0.106 0.000 0.982 344 E CA 0.825 57.263 56.400 0.063 0.000 0.823 344 E CB 0.174 29.908 29.700 0.057 0.000 0.766 344 E HN 0.535 nan 8.360 nan 0.000 0.468 345 N N -0.211 118.567 118.700 0.131 0.000 2.148 345 N HA -0.051 4.689 4.740 0.000 0.000 0.186 345 N C 1.870 177.532 175.510 0.253 0.000 1.031 345 N CA 0.649 53.843 53.050 0.241 0.000 0.848 345 N CB 0.069 38.646 38.487 0.150 0.000 1.005 345 N HN 0.055 nan 8.380 nan 0.000 0.427 346 L N 1.059 122.365 121.223 0.138 0.000 2.043 346 L HA -0.197 4.143 4.340 0.000 0.000 0.212 346 L C 2.403 179.342 176.870 0.114 0.000 1.075 346 L CA 1.217 56.126 54.840 0.114 0.000 0.752 346 L CB -0.442 41.645 42.059 0.046 0.000 0.891 346 L HN 0.217 nan 8.230 nan 0.000 0.432 347 E N 0.426 120.678 120.200 0.086 0.000 2.209 347 E HA -0.238 4.112 4.350 0.000 0.000 0.196 347 E C 1.895 178.543 176.600 0.079 0.000 0.993 347 E CA 1.197 57.635 56.400 0.063 0.000 0.819 347 E CB -0.129 29.598 29.700 0.045 0.000 0.745 347 E HN 0.354 nan 8.360 nan 0.000 0.477 348 N N -0.598 118.172 118.700 0.117 0.000 2.305 348 N HA -0.014 4.726 4.740 0.000 0.000 0.179 348 N C 1.655 177.232 175.510 0.112 0.000 1.019 348 N CA 1.065 54.153 53.050 0.064 0.000 0.869 348 N CB -0.079 38.407 38.487 -0.002 0.000 1.000 348 N HN 0.214 nan 8.380 nan 0.000 0.431 349 A N 1.740 124.766 122.820 0.342 0.000 1.908 349 A HA -0.170 4.150 4.320 0.000 0.000 0.218 349 A C 2.169 179.924 177.584 0.286 0.000 1.181 349 A CA 1.511 53.812 52.037 0.439 0.000 0.627 349 A CB -0.647 18.626 19.000 0.454 0.000 0.818 349 A HN 0.403 nan 8.150 nan 0.000 0.445 350 K N -0.176 120.335 120.400 0.185 0.000 2.160 350 K HA -0.204 4.116 4.320 0.000 0.000 0.206 350 K C 1.860 178.573 176.600 0.189 0.000 1.047 350 K CA 1.643 58.009 56.287 0.132 0.000 0.930 350 K CB -0.095 32.430 32.500 0.042 0.000 0.720 350 K HN 0.402 nan 8.250 nan 0.000 0.450 351 K N 0.427 120.914 120.400 0.145 0.000 2.097 351 K HA -0.104 4.216 4.320 0.000 0.000 0.205 351 K C 2.194 178.891 176.600 0.161 0.000 1.050 351 K CA 0.980 57.341 56.287 0.123 0.000 0.938 351 K CB -0.142 32.391 32.500 0.054 0.000 0.718 351 K HN 0.228 nan 8.250 nan 0.000 0.442 352 L N -0.825 120.502 121.223 0.174 0.000 2.056 352 L HA -0.137 4.203 4.340 0.000 0.000 0.207 352 L C 2.380 179.427 176.870 0.295 0.000 1.078 352 L CA 1.069 56.022 54.840 0.188 0.000 0.749 352 L CB -0.398 41.772 42.059 0.185 0.000 0.901 352 L HN 0.284 nan 8.230 nan 0.000 0.433 353 W N 1.199 122.610 121.300 0.186 0.000 2.392 353 W HA -0.236 4.424 4.660 0.000 0.000 0.279 353 W C 2.101 178.784 176.519 0.272 0.000 1.225 353 W CA 1.666 59.160 57.345 0.248 0.000 1.233 353 W CB 0.109 29.636 29.460 0.113 0.000 1.122 353 W HN 0.181 nan 8.180 nan 0.000 0.561 354 D N -0.786 119.952 120.400 0.563 0.000 2.137 354 D HA -0.171 4.469 4.640 0.000 0.000 0.202 354 D C 1.794 178.223 176.300 0.214 0.000 0.970 354 D CA 1.550 55.807 54.000 0.429 0.000 0.837 354 D CB -0.428 40.555 40.800 0.304 0.000 0.981 354 D HN 0.181 nan 8.370 nan 0.000 0.475 355 N N -0.406 118.391 118.700 0.162 0.000 2.061 355 N HA -0.239 4.501 4.740 0.000 0.000 0.193 355 N C 1.706 177.229 175.510 0.021 0.000 1.030 355 N CA 1.094 54.191 53.050 0.077 0.000 0.856 355 N CB -0.053 38.470 38.487 0.060 0.000 1.023 355 N HN 0.158 nan 8.380 nan 0.000 0.424 356 A N 1.403 124.220 122.820 -0.006 0.000 1.845 356 A HA -0.185 4.135 4.320 0.000 0.000 0.215 356 A C 1.946 179.429 177.584 -0.167 0.000 1.195 356 A CA 1.665 53.590 52.037 -0.186 0.000 0.616 356 A CB -0.941 17.831 19.000 -0.381 0.000 0.832 356 A HN 0.312 nan 8.150 nan 0.000 0.443 357 N N 0.130 118.789 118.700 -0.069 0.000 2.334 357 N HA -0.091 4.649 4.740 0.000 0.000 0.187 357 N C 1.090 176.599 175.510 -0.000 0.000 1.016 357 N CA 1.052 54.091 53.050 -0.018 0.000 0.879 357 N CB -0.372 38.111 38.487 -0.007 0.000 0.965 357 N HN 0.426 nan 8.380 nan 0.000 0.438 361 E N 1.805 121.940 120.200 -0.109 0.000 2.072 361 E HA -0.075 4.275 4.350 0.000 0.000 0.190 361 E C 0.819 177.379 176.600 -0.068 0.000 0.982 361 E CA 1.614 57.969 56.400 -0.075 0.000 0.803 361 E CB 0.068 29.751 29.700 -0.029 0.000 0.755 361 E HN 0.584 nan 8.360 nan 0.000 0.453 362 K N -1.000 119.373 120.400 -0.044 0.000 2.778 362 K HA 0.360 4.681 4.320 0.000 0.000 0.238 362 K C 0.836 177.427 176.600 -0.015 0.000 1.233 362 K CA 0.308 56.579 56.287 -0.027 0.000 1.195 362 K CB 0.051 32.544 32.500 -0.011 0.000 1.743 362 K HN 0.105 nan 8.250 nan 0.000 0.418 363 G N 2.101 110.891 108.800 -0.017 0.000 2.357 363 G HA2 -0.424 3.536 3.960 0.000 0.000 0.312 363 G HA3 -0.424 3.536 3.960 0.000 0.000 0.312 363 G C 0.066 174.976 174.900 0.016 0.000 0.999 363 G CA 1.090 46.198 45.100 0.014 0.000 0.715 363 G HN 0.835 nan 8.290 nan 0.000 0.526 364 N N 0.390 119.096 118.700 0.010 0.000 2.421 364 N HA 0.222 4.962 4.740 0.000 0.000 0.260 364 N C 1.687 177.217 175.510 0.034 0.000 1.173 364 N CA -0.865 52.199 53.050 0.022 0.000 0.960 364 N CB -0.038 38.461 38.487 0.020 0.000 1.273 364 N HN 0.051 nan 8.380 nan 0.000 0.497 365 I N 2.102 122.695 120.570 0.038 0.000 2.202 365 I HA -0.225 3.945 4.170 0.000 0.000 0.242 365 I C 2.466 178.622 176.117 0.064 0.000 1.091 365 I CA 1.113 62.447 61.300 0.056 0.000 1.368 365 I CB -1.298 36.728 38.000 0.044 0.000 1.058 365 I HN 0.606 nan 8.210 nan 0.000 0.410 366 S N 0.286 116.022 115.700 0.061 0.000 2.537 366 S HA -0.052 4.418 4.470 0.000 0.000 0.240 366 S C 1.790 176.428 174.600 0.065 0.000 0.981 366 S CA 0.982 59.231 58.200 0.081 0.000 0.948 366 S CB -0.686 62.564 63.200 0.084 0.000 0.759 366 S HN 0.488 nan 8.310 nan 0.000 0.531 367 G N 0.243 109.064 108.800 0.035 0.000 2.763 367 G HA2 0.044 4.004 3.960 0.000 0.000 0.205 367 G HA3 0.044 4.004 3.960 0.000 0.000 0.205 367 G C 1.046 175.910 174.900 -0.060 0.000 1.137 367 G CA 0.194 45.298 45.100 0.006 0.000 0.839 367 G HN 0.523 nan 8.290 nan 0.000 0.596 368 Y N 1.195 121.399 120.300 -0.160 0.000 2.365 368 Y HA -0.058 4.492 4.550 0.000 0.000 0.287 368 Y C 2.145 177.854 175.900 -0.317 0.000 1.162 368 Y CA 0.900 58.836 58.100 -0.274 0.000 1.260 368 Y CB -0.001 38.266 38.460 -0.322 0.000 0.976 368 Y HN 0.056 nan 8.280 nan 0.000 0.548 369 L N 0.414 121.366 121.223 -0.452 0.000 2.007 369 L HA -0.145 4.195 4.340 0.000 0.000 0.205 369 L C 2.423 178.904 176.870 -0.649 0.000 1.073 369 L CA 1.977 56.400 54.840 -0.696 0.000 0.744 369 L CB -1.089 40.628 42.059 -0.570 0.000 0.898 369 L HN 0.195 nan 8.230 nan 0.000 0.435 370 K N 0.469 120.716 120.400 -0.253 0.000 2.211 370 K HA -0.132 4.188 4.320 0.000 0.000 0.204 370 K C 1.892 178.440 176.600 -0.086 0.000 1.047 370 K CA 1.562 57.860 56.287 0.019 0.000 0.935 370 K CB -0.283 32.297 32.500 0.134 0.000 0.728 370 K HN 0.297 nan 8.250 nan 0.000 0.452 371 A N 0.399 123.093 122.820 -0.209 0.000 1.841 371 A HA 0.044 4.364 4.320 0.000 0.000 0.214 371 A C 2.347 179.799 177.584 -0.219 0.000 1.195 371 A CA 1.800 53.723 52.037 -0.190 0.000 0.611 371 A CB -1.163 17.705 19.000 -0.221 0.000 0.835 371 A HN 0.365 nan 8.150 nan 0.000 0.443 372 A N -0.175 122.360 122.820 -0.476 0.000 2.125 372 A HA -0.180 4.140 4.320 0.000 0.000 0.219 372 A C 1.825 179.346 177.584 -0.105 0.000 1.156 372 A CA 1.983 53.819 52.037 -0.335 0.000 0.671 372 A CB -0.814 17.782 19.000 -0.674 0.000 0.794 372 A HN 0.645 nan 8.150 nan 0.000 0.459 373 N N -0.146 118.479 118.700 -0.125 0.000 2.109 373 N HA -0.139 4.601 4.740 0.000 0.000 0.188 373 N C 1.731 177.303 175.510 0.104 0.000 1.034 373 N CA 1.496 54.565 53.050 0.032 0.000 0.846 373 N CB -0.204 38.355 38.487 0.119 0.000 1.010 373 N HN 0.360 nan 8.380 nan 0.000 0.425 374 E N 0.479 120.726 120.200 0.077 0.000 2.068 374 E HA -0.241 4.109 4.350 0.000 0.000 0.207 374 E C 2.025 178.734 176.600 0.181 0.000 1.032 374 E CA 1.108 57.571 56.400 0.104 0.000 0.839 374 E CB -0.790 28.948 29.700 0.064 0.000 0.758 374 E HN 0.366 nan 8.360 nan 0.000 0.457 375 L N 0.570 121.921 121.223 0.214 0.000 1.971 375 L HA -0.259 4.081 4.340 0.000 0.000 0.215 375 L C 2.586 179.653 176.870 0.328 0.000 1.072 375 L CA 2.414 57.464 54.840 0.350 0.000 0.758 375 L CB -0.726 41.588 42.059 0.426 0.000 0.889 375 L HN 0.218 nan 8.230 nan 0.000 0.433 376 H N -0.144 118.991 119.070 0.107 0.000 2.289 376 H HA -0.222 4.334 4.556 0.000 0.000 0.294 376 H C 2.262 177.512 175.328 -0.130 0.000 1.095 376 H CA 2.464 58.399 56.048 -0.189 0.000 1.256 376 H CB -0.051 29.571 29.762 -0.235 0.000 1.359 376 H HN 0.313 nan 8.280 nan 0.000 0.487 377 K N -0.777 119.611 120.400 -0.021 0.000 1.991 377 K HA -0.134 4.186 4.320 0.000 0.000 0.212 377 K C 1.067 177.659 176.600 -0.014 0.000 1.049 377 K CA 0.949 57.208 56.287 -0.047 0.000 0.932 377 K CB -0.481 32.055 32.500 0.060 0.000 0.717 377 K HN 0.128 nan 8.250 nan 0.000 0.441 381 E N 1.590 121.671 120.200 -0.198 0.000 2.153 381 E HA -0.144 4.206 4.350 0.000 0.000 0.194 381 E C 0.388 176.889 176.600 -0.164 0.000 0.988 381 E CA 1.123 57.443 56.400 -0.133 0.000 0.811 381 E CB 0.341 30.011 29.700 -0.050 0.000 0.746 381 E HN -0.060 nan 8.360 nan 0.000 0.466 382 K N 1.208 121.430 120.400 -0.296 0.000 2.576 382 K HA 0.130 4.450 4.320 0.000 0.000 0.209 382 K C -0.324 176.162 176.600 -0.189 0.000 1.049 382 K CA -0.310 55.816 56.287 -0.269 0.000 1.140 382 K CB -0.241 31.979 32.500 -0.466 0.000 0.871 382 K HN 0.177 nan 8.250 nan 0.000 0.479 383 N N 1.666 120.279 118.700 -0.145 0.000 2.700 383 N HA -0.228 4.512 4.740 0.000 0.000 0.265 383 N C -1.007 174.462 175.510 -0.069 0.000 0.975 383 N CA 0.645 53.640 53.050 -0.092 0.000 0.800 383 N CB -0.688 37.763 38.487 -0.061 0.000 0.908 383 N HN 0.264 nan 8.380 nan 0.000 0.551 384 L N 0.541 121.722 121.223 -0.069 0.000 2.346 384 L HA 0.477 4.817 4.340 0.000 0.000 0.274 384 L C 0.489 177.410 176.870 0.085 0.000 1.007 384 L CA -0.887 53.947 54.840 -0.010 0.000 0.818 384 L CB 1.752 43.790 42.059 -0.034 0.000 1.284 384 L HN -0.091 nan 8.230 nan 0.000 0.424 385 K N 1.367 121.823 120.400 0.093 0.000 2.419 385 K HA 0.305 4.625 4.320 0.000 0.000 0.246 385 K C 0.544 177.210 176.600 0.109 0.000 1.037 385 K CA -0.595 55.784 56.287 0.154 0.000 0.982 385 K CB 0.826 33.379 32.500 0.087 0.000 1.283 385 K HN 0.402 nan 8.250 nan 0.000 0.500 386 E N 0.722 120.933 120.200 0.018 0.000 2.216 386 E HA -0.088 4.262 4.350 0.000 0.000 0.192 386 E C 0.940 177.475 176.600 -0.110 0.000 0.988 386 E CA 0.986 57.275 56.400 -0.185 0.000 0.834 386 E CB -0.091 29.418 29.700 -0.318 0.000 0.772 386 E HN 0.461 nan 8.360 nan 0.000 0.479 387 D N 0.855 121.224 120.400 -0.051 0.000 2.178 387 D HA -0.141 4.499 4.640 0.000 0.000 0.201 387 D C 1.103 177.374 176.300 -0.049 0.000 0.980 387 D CA 1.101 55.073 54.000 -0.047 0.000 0.842 387 D CB -0.045 40.742 40.800 -0.022 0.000 0.948 387 D HN 0.145 nan 8.370 nan 0.000 0.472 388 D N 0.028 120.409 120.400 -0.033 0.000 2.085 388 D HA -0.080 4.560 4.640 0.000 0.000 0.199 388 D C 1.890 178.159 176.300 -0.051 0.000 0.981 388 D CA 0.466 54.448 54.000 -0.030 0.000 0.834 388 D CB -0.368 40.427 40.800 -0.008 0.000 0.992 388 D HN 0.166 nan 8.370 nan 0.000 0.457 389 L N 0.696 121.883 121.223 -0.061 0.000 2.610 389 L HA 0.054 4.394 4.340 0.000 0.000 0.232 389 L C 2.031 178.786 176.870 -0.191 0.000 1.149 389 L CA 0.515 55.296 54.840 -0.099 0.000 0.872 389 L CB 0.005 42.027 42.059 -0.061 0.000 0.992 389 L HN -0.139 nan 8.230 nan 0.000 0.447 390 R N 0.021 120.419 120.500 -0.171 0.000 2.052 390 R HA -0.026 4.314 4.340 0.000 0.000 0.226 390 R C -0.385 175.806 176.300 -0.182 0.000 1.145 390 R CA 1.297 57.275 56.100 -0.203 0.000 0.952 390 R CB -1.173 29.037 30.300 -0.151 0.000 0.847 390 R HN 0.277 nan 8.270 nan 0.000 0.431 391 P HA -0.174 nan 4.420 nan 0.000 0.217 391 P C 0.195 177.424 177.300 -0.118 0.000 1.151 391 P CA 1.301 64.338 63.100 -0.103 0.000 0.849 391 P CB -0.024 31.633 31.700 -0.073 0.000 0.787 392 E N -1.179 118.944 120.200 -0.129 0.000 2.438 392 E HA 0.049 4.399 4.350 0.000 0.000 0.192 392 E C 1.028 177.509 176.600 -0.198 0.000 1.110 392 E CA 0.491 56.813 56.400 -0.129 0.000 0.893 392 E CB -0.251 29.390 29.700 -0.098 0.000 0.990 392 E HN 0.384 nan 8.360 nan 0.000 0.490 393 L N -0.361 120.709 121.223 -0.256 0.000 3.217 393 L HA 0.026 4.366 4.340 0.000 0.000 0.288 393 L C 1.713 178.421 176.870 -0.269 0.000 1.202 393 L CA 0.148 54.766 54.840 -0.371 0.000 1.027 393 L CB 0.434 42.092 42.059 -0.669 0.000 1.427 393 L HN -0.019 nan 8.230 nan 0.000 0.600 394 S N -1.389 114.206 115.700 -0.174 0.000 2.537 394 S HA -0.206 4.264 4.470 0.000 0.000 0.240 394 S C 1.349 175.895 174.600 -0.091 0.000 0.981 394 S CA 1.482 59.611 58.200 -0.117 0.000 0.948 394 S CB -0.204 62.945 63.200 -0.086 0.000 0.759 394 S HN 0.499 nan 8.310 nan 0.000 0.531 395 D N 1.449 121.787 120.400 -0.104 0.000 2.137 395 D HA 0.024 4.664 4.640 0.000 0.000 0.202 395 D C 0.832 177.104 176.300 -0.046 0.000 0.970 395 D CA 0.955 54.915 54.000 -0.066 0.000 0.837 395 D CB 0.094 40.856 40.800 -0.063 0.000 0.981 395 D HN 0.494 nan 8.370 nan 0.000 0.475 396 K N -0.880 119.476 120.400 -0.072 0.000 2.209 396 K HA 0.570 4.890 4.320 0.000 0.000 0.238 396 K C -0.444 176.185 176.600 0.048 0.000 1.028 396 K CA -0.547 55.744 56.287 0.006 0.000 0.935 396 K CB 1.551 34.077 32.500 0.044 0.000 1.162 396 K HN -0.067 nan 8.250 nan 0.000 0.485 397 T N 0.354 114.996 114.554 0.146 0.000 2.889 397 T HA 0.430 4.780 4.350 0.000 0.000 0.315 397 T C -0.659 174.194 174.700 0.254 0.000 1.291 397 T CA -0.828 61.380 62.100 0.180 0.000 1.028 397 T CB 1.012 69.948 68.868 0.113 0.000 1.235 397 T HN 0.422 nan 8.240 nan 0.000 0.491 398 I N 1.329 122.083 120.570 0.308 0.000 2.339 398 I HA 0.413 4.583 4.170 0.000 0.000 0.290 398 I C 0.443 176.737 176.117 0.296 0.000 0.994 398 I CA -0.890 60.573 61.300 0.272 0.000 1.191 398 I CB 1.445 39.541 38.000 0.160 0.000 1.343 398 I HN 0.491 nan 8.210 nan 0.000 0.458 399 S N 6.840 122.636 115.700 0.159 0.000 2.558 399 S HA 0.034 4.504 4.470 0.000 0.000 0.291 399 S C -1.704 172.991 174.600 0.159 0.000 1.306 399 S CA -0.470 57.791 58.200 0.102 0.000 1.056 399 S CB 0.251 63.454 63.200 0.005 0.000 0.836 399 S HN 0.519 nan 8.310 nan 0.000 0.504 400 P HA -0.027 nan 4.420 nan 0.000 0.250 400 P C 1.094 178.437 177.300 0.072 0.000 1.239 400 P CA 0.501 63.653 63.100 0.088 0.000 0.756 400 P CB 0.170 31.866 31.700 -0.006 0.000 1.013 401 K N -0.233 120.162 120.400 -0.009 0.000 2.168 401 K HA 0.068 4.388 4.320 0.000 0.000 0.201 401 K C 1.937 178.486 176.600 -0.085 0.000 1.049 401 K CA 1.427 57.605 56.287 -0.182 0.000 0.974 401 K CB -0.730 31.570 32.500 -0.333 0.000 0.792 401 K HN 0.098 nan 8.250 nan 0.000 0.463 402 G N -0.305 108.477 108.800 -0.030 0.000 2.396 402 G HA2 -0.206 3.754 3.960 0.000 0.000 0.214 402 G HA3 -0.206 3.754 3.960 0.000 0.000 0.214 402 G C 1.331 176.199 174.900 -0.054 0.000 1.166 402 G CA 0.233 45.285 45.100 -0.080 0.000 0.793 402 G HN 0.250 nan 8.290 nan 0.000 0.533 403 Y N 1.428 121.720 120.300 -0.013 0.000 2.315 403 Y HA -0.040 4.510 4.550 0.000 0.000 0.288 403 Y C 2.998 178.915 175.900 0.028 0.000 1.154 403 Y CA 0.972 59.078 58.100 0.010 0.000 1.229 403 Y CB 0.072 38.540 38.460 0.013 0.000 0.980 403 Y HN 0.287 nan 8.280 nan 0.000 0.540 404 A N -0.126 122.811 122.820 0.195 0.000 1.874 404 A HA -0.090 4.230 4.320 0.000 0.000 0.214 404 A C 2.135 179.816 177.584 0.160 0.000 1.189 404 A CA 1.342 53.503 52.037 0.206 0.000 0.615 404 A CB -0.857 18.343 19.000 0.333 0.000 0.830 404 A HN 0.419 nan 8.150 nan 0.000 0.443 405 I N -0.682 119.965 120.570 0.128 0.000 2.454 405 I HA -0.219 3.951 4.170 0.000 0.000 0.254 405 I C 2.263 178.359 176.117 -0.036 0.000 1.156 405 I CA 0.766 62.096 61.300 0.050 0.000 1.433 405 I CB -0.240 37.740 38.000 -0.033 0.000 1.082 405 I HN 0.238 nan 8.210 nan 0.000 0.432 406 L N 0.228 121.410 121.223 -0.067 0.000 2.095 406 L HA -0.164 4.176 4.340 0.000 0.000 0.204 406 L C 2.583 179.501 176.870 0.079 0.000 1.080 406 L CA 1.678 56.477 54.840 -0.067 0.000 0.759 406 L CB -0.675 41.302 42.059 -0.138 0.000 0.914 406 L HN 0.220 nan 8.230 nan 0.000 0.439 407 Q N -1.363 118.499 119.800 0.103 0.000 2.119 407 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 407 Q C 2.135 178.267 176.000 0.219 0.000 0.972 407 Q CA 1.699 57.603 55.803 0.168 0.000 0.847 407 Q CB 0.104 28.921 28.738 0.131 0.000 0.903 407 Q HN 0.447 nan 8.270 nan 0.000 0.433 408 S N 0.646 116.430 115.700 0.141 0.000 2.402 408 S HA -0.073 4.397 4.470 0.000 0.000 0.229 408 S C 1.728 176.392 174.600 0.106 0.000 1.021 408 S CA 0.668 58.932 58.200 0.107 0.000 0.974 408 S CB -0.105 63.128 63.200 0.056 0.000 0.800 408 S HN 0.425 nan 8.310 nan 0.000 0.484 409 L N -0.429 120.860 121.223 0.111 0.000 2.131 409 L HA -0.025 4.315 4.340 0.000 0.000 0.206 409 L C 2.096 179.054 176.870 0.147 0.000 1.087 409 L CA 1.035 55.935 54.840 0.101 0.000 0.767 409 L CB -0.198 41.908 42.059 0.078 0.000 0.917 409 L HN 0.500 nan 8.230 nan 0.000 0.441 410 W N 0.730 122.047 121.300 0.029 0.000 2.329 410 W HA -0.156 4.504 4.660 0.000 0.000 0.324 410 W C 2.267 178.811 176.519 0.041 0.000 1.222 410 W CA 2.237 59.605 57.345 0.038 0.000 1.270 410 W CB -0.897 28.586 29.460 0.039 0.000 1.167 410 W HN 0.132 nan 8.180 nan 0.000 0.467 411 G N 0.304 109.158 108.800 0.089 0.000 2.476 411 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 411 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 411 G C 1.611 176.396 174.900 -0.192 0.000 1.164 411 G CA 2.096 47.081 45.100 -0.191 0.000 0.768 411 G HN 0.587 nan 8.290 nan 0.000 0.560 412 A N 1.210 123.994 122.820 -0.059 0.000 1.865 412 A HA 0.178 4.498 4.320 0.000 0.000 0.217 412 A C 2.848 180.420 177.584 -0.020 0.000 1.191 412 A CA 2.697 54.717 52.037 -0.029 0.000 0.623 412 A CB -0.952 18.053 19.000 0.009 0.000 0.826 412 A HN 0.937 nan 8.150 nan 0.000 0.444 413 A N -1.189 121.609 122.820 -0.037 0.000 1.969 413 A HA -0.033 4.287 4.320 0.000 0.000 0.218 413 A C 2.439 179.941 177.584 -0.136 0.000 1.169 413 A CA 1.992 54.022 52.037 -0.012 0.000 0.635 413 A CB -0.876 18.117 19.000 -0.011 0.000 0.810 413 A HN 0.571 nan 8.150 nan 0.000 0.445 414 S N -0.190 115.310 115.700 -0.335 0.000 2.370 414 S HA -0.189 4.281 4.470 0.000 0.000 0.226 414 S C 1.632 176.092 174.600 -0.233 0.000 1.033 414 S CA 1.802 59.749 58.200 -0.422 0.000 1.011 414 S CB -0.434 62.251 63.200 -0.857 0.000 0.852 414 S HN 0.617 nan 8.310 nan 0.000 0.457 415 D N -0.394 119.907 120.400 -0.165 0.000 2.120 415 D HA -0.052 4.588 4.640 0.000 0.000 0.202 415 D C 1.696 178.012 176.300 0.028 0.000 0.972 415 D CA 0.934 54.892 54.000 -0.069 0.000 0.837 415 D CB -0.672 40.096 40.800 -0.053 0.000 0.989 415 D HN 0.516 nan 8.370 nan 0.000 0.469 416 Y N 2.153 122.399 120.300 -0.091 0.000 2.298 416 Y HA -0.205 4.345 4.550 0.000 0.000 0.287 416 Y C 2.303 178.168 175.900 -0.058 0.000 1.164 416 Y CA 0.886 58.950 58.100 -0.061 0.000 1.229 416 Y CB -0.578 37.856 38.460 -0.044 0.000 0.977 416 Y HN -0.145 nan 8.280 nan 0.000 0.538 417 S N -0.137 115.501 115.700 -0.103 0.000 2.329 417 S HA -0.155 4.315 4.470 0.000 0.000 0.215 417 S C 2.290 176.813 174.600 -0.127 0.000 1.031 417 S CA 1.229 59.306 58.200 -0.206 0.000 0.985 417 S CB -0.385 62.717 63.200 -0.164 0.000 0.917 417 S HN 0.552 nan 8.310 nan 0.000 0.441 418 R N 0.463 120.913 120.500 -0.083 0.000 2.113 418 R HA -0.156 4.184 4.340 0.000 0.000 0.244 418 R C 2.523 178.797 176.300 -0.043 0.000 1.142 418 R CA 1.537 57.601 56.100 -0.060 0.000 0.953 418 R CB -0.756 29.513 30.300 -0.050 0.000 0.860 418 R HN 0.533 nan 8.270 nan 0.000 0.438 419 A N 0.644 123.457 122.820 -0.011 0.000 1.883 419 A HA -0.178 4.142 4.320 0.000 0.000 0.217 419 A C 2.283 179.869 177.584 0.003 0.000 1.186 419 A CA 1.916 53.963 52.037 0.017 0.000 0.624 419 A CB -0.817 18.233 19.000 0.083 0.000 0.822 419 A HN 0.492 nan 8.150 nan 0.000 0.444 420 A N -0.622 122.191 122.820 -0.012 0.000 2.178 420 A HA 0.350 4.670 4.320 0.000 0.000 0.218 420 A C 1.505 179.041 177.584 -0.079 0.000 1.157 420 A CA 1.131 53.137 52.037 -0.051 0.000 0.689 420 A CB -0.817 18.070 19.000 -0.188 0.000 0.787 420 A HN 1.178 nan 8.150 nan 0.000 0.465 421 A N 1.095 123.870 122.820 -0.076 0.000 2.922 421 A HA 0.502 4.822 4.320 0.000 0.000 0.298 421 A C 0.621 178.162 177.584 -0.072 0.000 1.588 421 A CA -0.075 51.918 52.037 -0.073 0.000 1.288 421 A CB -0.796 18.166 19.000 -0.064 0.000 1.130 421 A HN 0.311 nan 8.150 nan 0.000 0.557 422 T N 0.837 115.336 114.554 -0.091 0.000 2.810 422 T HA 0.321 4.671 4.350 0.000 0.000 0.277 422 T C 1.362 175.996 174.700 -0.111 0.000 0.973 422 T CA -0.529 61.505 62.100 -0.109 0.000 0.949 422 T CB 0.632 69.405 68.868 -0.158 0.000 1.075 422 T HN 0.363 nan 8.240 nan 0.000 0.537 423 L N 0.145 121.296 121.223 -0.120 0.000 2.509 423 L HA 0.023 4.363 4.340 0.000 0.000 0.222 423 L C 2.418 179.200 176.870 -0.147 0.000 1.123 423 L CA 0.544 55.321 54.840 -0.106 0.000 0.856 423 L CB -0.407 41.600 42.059 -0.086 0.000 0.985 423 L HN 0.751 nan 8.230 nan 0.000 0.456 424 T N -0.126 114.287 114.554 -0.234 0.000 2.643 424 T HA -0.090 4.260 4.350 0.000 0.000 0.256 424 T C 0.488 175.002 174.700 -0.310 0.000 1.061 424 T CA 0.980 62.846 62.100 -0.391 0.000 1.163 424 T CB 0.019 68.490 68.868 -0.661 0.000 0.865 424 T HN 0.343 nan 8.240 nan 0.000 0.407 425 E N 0.713 120.755 120.200 -0.264 0.000 2.314 425 E HA 0.549 4.899 4.350 0.000 0.000 0.272 425 E C -1.096 175.450 176.600 -0.090 0.000 0.884 425 E CA -0.887 55.446 56.400 -0.112 0.000 0.753 425 E CB 1.817 31.494 29.700 -0.039 0.000 1.213 425 E HN 0.137 nan 8.360 nan 0.000 0.432 426 S N 1.300 116.971 115.700 -0.049 0.000 2.680 426 S HA 0.263 4.733 4.470 0.000 0.000 0.153 426 S C 0.074 174.655 174.600 -0.032 0.000 1.224 426 S CA 0.052 58.221 58.200 -0.051 0.000 1.197 426 S CB -0.040 63.128 63.200 -0.054 0.000 1.634 426 S HN 0.844 nan 8.310 nan 0.000 0.422 427 T N -1.575 112.966 114.554 -0.022 0.000 3.507 427 T HA 0.189 4.539 4.350 0.000 0.000 0.280 427 T C 1.387 176.078 174.700 -0.014 0.000 0.976 427 T CA 0.972 63.065 62.100 -0.012 0.000 1.096 427 T CB -0.502 68.369 68.868 0.005 0.000 1.168 427 T HN 0.154 nan 8.240 nan 0.000 0.463 428 V N 1.783 121.693 119.914 -0.006 0.000 2.256 428 V HA 0.089 4.209 4.120 0.000 0.000 0.240 428 V C 2.714 178.790 176.094 -0.031 0.000 1.036 428 V CA 2.087 64.383 62.300 -0.007 0.000 1.008 428 V CB -0.755 31.077 31.823 0.015 0.000 0.648 428 V HN 0.523 nan 8.190 nan 0.000 0.453 429 E N 0.314 120.487 120.200 -0.044 0.000 2.023 429 E HA -0.202 4.148 4.350 0.000 0.000 0.196 429 E C -0.038 176.466 176.600 -0.159 0.000 1.003 429 E CA 1.879 58.224 56.400 -0.092 0.000 0.809 429 E CB -1.042 28.605 29.700 -0.088 0.000 0.755 429 E HN 0.449 nan 8.360 nan 0.000 0.449 430 P HA -0.183 nan 4.420 nan 0.000 0.217 430 P C 1.110 178.331 177.300 -0.131 0.000 1.148 430 P CA 1.930 64.933 63.100 -0.160 0.000 0.834 430 P CB -0.260 31.377 31.700 -0.104 0.000 0.783 431 G N -0.497 108.252 108.800 -0.085 0.000 2.404 431 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 431 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 431 G C 1.463 176.337 174.900 -0.044 0.000 1.189 431 G CA 0.406 45.476 45.100 -0.051 0.000 0.789 431 G HN 0.211 nan 8.290 nan 0.000 0.533 432 L N 0.416 121.612 121.223 -0.046 0.000 2.089 432 L HA -0.155 4.185 4.340 0.000 0.000 0.213 432 L C 2.930 179.796 176.870 -0.006 0.000 1.079 432 L CA 0.703 55.535 54.840 -0.013 0.000 0.758 432 L CB -0.512 41.535 42.059 -0.020 0.000 0.891 432 L HN 0.106 nan 8.230 nan 0.000 0.433 433 V N -1.622 118.227 119.914 -0.109 0.000 2.548 433 V HA -0.184 3.936 4.120 0.000 0.000 0.249 433 V C 2.486 178.539 176.094 -0.069 0.000 1.055 433 V CA 1.638 63.861 62.300 -0.129 0.000 1.065 433 V CB 0.015 31.587 31.823 -0.417 0.000 0.681 433 V HN 0.336 nan 8.190 nan 0.000 0.462 434 S N 0.467 116.125 115.700 -0.070 0.000 2.368 434 S HA -0.150 4.320 4.470 0.000 0.000 0.225 434 S C 2.302 176.903 174.600 0.000 0.000 1.030 434 S CA 1.351 59.529 58.200 -0.037 0.000 0.999 434 S CB -0.469 62.712 63.200 -0.031 0.000 0.844 434 S HN 0.639 nan 8.310 nan 0.000 0.459 435 A N 1.206 124.036 122.820 0.017 0.000 1.927 435 A HA -0.125 4.195 4.320 0.000 0.000 0.220 435 A C 2.301 179.899 177.584 0.022 0.000 1.185 435 A CA 1.872 53.932 52.037 0.039 0.000 0.639 435 A CB -1.008 18.041 19.000 0.082 0.000 0.820 435 A HN 0.352 nan 8.150 nan 0.000 0.451 436 V N 0.715 120.654 119.914 0.041 0.000 2.221 436 V HA -0.268 3.852 4.120 0.000 0.000 0.242 436 V C 2.484 178.575 176.094 -0.005 0.000 1.041 436 V CA 2.167 64.461 62.300 -0.010 0.000 0.995 436 V CB -1.095 30.743 31.823 0.025 0.000 0.635 436 V HN 0.726 nan 8.190 nan 0.000 0.448 437 N N 0.702 119.418 118.700 0.026 0.000 2.111 437 N HA -0.230 4.510 4.740 0.000 0.000 0.197 437 N C 1.147 176.728 175.510 0.118 0.000 1.011 437 N CA 1.628 54.726 53.050 0.079 0.000 0.880 437 N CB -0.338 38.153 38.487 0.005 0.000 1.031 437 N HN 0.551 nan 8.380 nan 0.000 0.444 441 A N 0.969 123.913 122.820 0.207 0.000 2.024 441 A HA 0.082 4.402 4.320 0.000 0.000 0.220 441 A C 1.683 179.388 177.584 0.202 0.000 1.164 441 A CA 1.714 53.865 52.037 0.190 0.000 0.643 441 A CB -0.942 18.166 19.000 0.179 0.000 0.806 441 A HN 0.719 nan 8.150 nan 0.000 0.451 442 F N -0.414 119.586 119.950 0.082 0.000 2.060 442 F HA 0.081 4.608 4.527 0.000 0.000 0.295 442 F C 1.119 177.033 175.800 0.191 0.000 1.120 442 F CA 0.996 59.062 58.000 0.111 0.000 1.205 442 F CB -0.404 38.627 39.000 0.053 0.000 0.986 442 F HN 0.263 nan 8.300 nan 0.000 0.470 446 C N 1.344 120.523 119.300 -0.201 0.000 2.377 446 C HA 0.347 4.807 4.460 0.000 0.000 0.341 446 C C 1.703 176.556 174.990 -0.229 0.000 1.304 446 C CA 0.139 59.023 59.018 -0.223 0.000 1.690 446 C CB -0.544 27.111 27.740 -0.142 0.000 1.808 446 C HN 0.126 nan 8.230 nan 0.000 0.592 447 K N -0.483 119.841 120.400 -0.128 0.000 3.157 447 K HA 0.139 4.459 4.320 0.000 0.000 0.227 447 K C 0.091 176.674 176.600 -0.028 0.000 2.067 447 K CA -0.107 56.115 56.287 -0.108 0.000 1.439 447 K CB -0.632 31.900 32.500 0.053 0.000 2.372 447 K HN 0.208 nan 8.250 nan 0.000 0.557 448 L N 5.007 126.251 121.223 0.036 0.000 2.500 448 L HA 0.186 4.526 4.340 0.000 0.000 0.272 448 L C 0.057 176.931 176.870 0.006 0.000 1.149 448 L CA 0.713 55.594 54.840 0.069 0.000 0.897 448 L CB 0.120 42.260 42.059 0.135 0.000 1.178 448 L HN 0.446 nan 8.230 nan 0.000 0.473 449 S N 6.791 122.487 115.700 -0.007 0.000 2.580 449 S HA 0.233 4.703 4.470 0.000 0.000 0.266 449 S C -1.363 173.228 174.600 -0.016 0.000 1.354 449 S CA -0.754 57.432 58.200 -0.023 0.000 1.008 449 S CB 0.160 63.344 63.200 -0.026 0.000 0.898 449 S HN 0.698 nan 8.310 nan 0.000 0.555 450 P HA -0.087 nan 4.420 nan 0.000 0.228 450 P C 0.373 177.666 177.300 -0.013 0.000 1.151 450 P CA 1.261 64.352 63.100 -0.014 0.000 0.770 450 P CB -0.307 31.385 31.700 -0.013 0.000 0.786 451 N N -1.628 117.063 118.700 -0.015 0.000 2.463 451 N HA 0.008 4.748 4.740 0.000 0.000 0.183 451 N C 0.804 176.303 175.510 -0.018 0.000 1.064 451 N CA -0.085 52.956 53.050 -0.015 0.000 0.879 451 N CB -0.459 38.018 38.487 -0.016 0.000 1.148 451 N HN 0.026 nan 8.380 nan 0.000 0.451 452 E N -0.020 120.169 120.200 -0.018 0.000 2.435 452 E HA 0.203 4.553 4.350 0.000 0.000 0.254 452 E C -0.539 176.048 176.600 -0.022 0.000 1.289 452 E CA -0.256 56.130 56.400 -0.023 0.000 0.983 452 E CB 0.584 30.269 29.700 -0.025 0.000 1.010 452 E HN 0.038 nan 8.360 nan 0.000 0.509 453 R N -0.576 119.904 120.500 -0.034 0.000 2.750 453 R HA 0.429 4.769 4.340 0.000 0.000 0.281 453 R C -1.417 174.853 176.300 -0.049 0.000 0.972 453 R CA -0.521 55.558 56.100 -0.036 0.000 0.912 453 R CB 1.721 31.995 30.300 -0.043 0.000 1.187 453 R HN 0.556 nan 8.270 nan 0.000 0.464 454 A N 1.516 124.332 122.820 -0.008 0.000 2.511 454 A HA 0.265 4.585 4.320 0.000 0.000 0.242 454 A C -0.090 177.413 177.584 -0.136 0.000 1.069 454 A CA 0.496 52.544 52.037 0.018 0.000 0.763 454 A CB -0.198 18.920 19.000 0.196 0.000 1.001 454 A HN 0.743 nan 8.150 nan 0.000 0.498 455 T N 2.166 116.471 114.554 -0.414 0.000 3.149 455 T HA 0.577 4.927 4.350 0.000 0.000 0.373 455 T C -2.582 171.992 174.700 -0.209 0.000 1.364 455 T CA -1.623 60.297 62.100 -0.301 0.000 1.110 455 T CB 0.471 69.140 68.868 -0.332 0.000 1.127 455 T HN 0.396 nan 8.240 nan 0.000 0.576 456 P HA 0.358 nan 4.420 nan 0.000 0.286 456 P C -0.603 176.727 177.300 0.051 0.000 1.293 456 P CA -0.449 62.694 63.100 0.072 0.000 0.770 456 P CB 0.509 32.265 31.700 0.094 0.000 1.206 457 D N -0.690 119.770 120.400 0.100 0.000 2.461 457 D HA 0.238 4.878 4.640 0.000 0.000 0.240 457 D C -1.901 174.465 176.300 0.110 0.000 1.094 457 D CA -2.342 51.718 54.000 0.099 0.000 0.868 457 D CB 0.488 41.370 40.800 0.136 0.000 1.062 457 D HN -0.017 nan 8.370 nan 0.000 0.530 458 P HA -0.108 nan 4.420 nan 0.000 0.218 458 P C 0.934 178.272 177.300 0.063 0.000 1.146 458 P CA 0.648 63.781 63.100 0.056 0.000 0.813 458 P CB 0.509 32.230 31.700 0.035 0.000 0.778 459 D N -1.599 118.850 120.400 0.083 0.000 2.091 459 D HA -0.071 4.569 4.640 0.000 0.000 0.199 459 D C 0.549 176.926 176.300 0.129 0.000 0.980 459 D CA 0.474 54.528 54.000 0.090 0.000 0.831 459 D CB -0.332 40.524 40.800 0.094 0.000 0.987 459 D HN 0.023 nan 8.370 nan 0.000 0.460 460 F N 0.815 120.772 119.950 0.012 0.000 2.450 460 F HA 0.319 4.846 4.527 0.000 0.000 0.339 460 F C 0.164 175.972 175.800 0.014 0.000 1.146 460 F CA -0.013 57.994 58.000 0.012 0.000 1.267 460 F CB 0.653 39.660 39.000 0.013 0.000 1.178 460 F HN -0.314 nan 8.300 nan 0.000 0.585 461 K N 2.922 122.850 120.400 -0.787 0.000 2.592 461 K HA 0.500 4.820 4.320 0.000 0.000 0.259 461 K C -2.177 174.012 176.600 -0.686 0.000 0.937 461 K CA -0.539 55.445 56.287 -0.505 0.000 0.874 461 K CB 1.148 33.512 32.500 -0.228 0.000 1.339 461 K HN 0.352 nan 8.250 nan 0.000 0.425 462 V N 2.024 121.691 119.914 -0.412 0.000 2.612 462 V HA 0.671 4.791 4.120 0.000 0.000 0.301 462 V C 0.855 176.858 176.094 -0.151 0.000 1.046 462 V CA -0.674 61.460 62.300 -0.277 0.000 0.946 462 V CB 1.725 33.479 31.823 -0.115 0.000 1.003 462 V HN 0.856 nan 8.190 nan 0.000 0.459 463 G N 1.258 109.989 108.800 -0.115 0.000 2.335 463 G HA2 0.133 4.093 3.960 0.000 0.000 0.268 463 G HA3 0.133 4.093 3.960 0.000 0.000 0.268 463 G C 0.715 175.583 174.900 -0.052 0.000 1.228 463 G CA -0.116 44.939 45.100 -0.075 0.000 0.968 463 G HN 0.935 nan 8.290 nan 0.000 0.459 464 K N 1.886 122.259 120.400 -0.046 0.000 2.127 464 K HA -0.244 4.076 4.320 0.000 0.000 0.208 464 K C 2.706 179.283 176.600 -0.039 0.000 1.047 464 K CA 2.082 58.348 56.287 -0.035 0.000 0.927 464 K CB -0.044 32.436 32.500 -0.033 0.000 0.716 464 K HN 0.604 nan 8.250 nan 0.000 0.450 465 S N 0.807 116.482 115.700 -0.041 0.000 2.359 465 S HA -0.201 4.269 4.470 0.000 0.000 0.224 465 S C 1.765 176.345 174.600 -0.034 0.000 1.035 465 S CA 1.422 59.597 58.200 -0.041 0.000 1.018 465 S CB -0.335 62.843 63.200 -0.036 0.000 0.876 465 S HN 0.355 nan 8.310 nan 0.000 0.448 466 K N 0.967 121.351 120.400 -0.026 0.000 2.057 466 K HA 0.097 4.417 4.320 0.000 0.000 0.206 466 K C 2.179 178.776 176.600 -0.005 0.000 1.050 466 K CA 1.379 57.658 56.287 -0.013 0.000 0.935 466 K CB -0.463 32.031 32.500 -0.010 0.000 0.715 466 K HN 0.364 nan 8.250 nan 0.000 0.439 467 I N 1.487 122.053 120.570 -0.007 0.000 2.091 467 I HA -0.351 3.820 4.170 0.000 0.000 0.239 467 I C 2.298 178.421 176.117 0.009 0.000 1.061 467 I CA 1.463 62.767 61.300 0.008 0.000 1.317 467 I CB -0.379 37.626 38.000 0.008 0.000 1.031 467 I HN 0.170 nan 8.210 nan 0.000 0.401 468 L N 0.091 121.299 121.223 -0.024 0.000 2.081 468 L HA -0.240 4.100 4.340 0.000 0.000 0.212 468 L C 2.585 179.432 176.870 -0.038 0.000 1.080 468 L CA 1.218 56.020 54.840 -0.064 0.000 0.754 468 L CB -0.821 41.139 42.059 -0.164 0.000 0.893 468 L HN 0.178 nan 8.230 nan 0.000 0.433 469 V N 0.202 120.101 119.914 -0.024 0.000 2.469 469 V HA -0.216 3.904 4.120 0.000 0.000 0.251 469 V C 2.596 178.713 176.094 0.038 0.000 1.064 469 V CA 1.921 64.221 62.300 -0.000 0.000 1.066 469 V CB -1.322 30.501 31.823 0.000 0.000 0.667 469 V HN 0.577 nan 8.190 nan 0.000 0.461 470 G N -0.122 108.706 108.800 0.048 0.000 2.434 470 G HA2 -0.051 3.909 3.960 0.000 0.000 0.214 470 G HA3 -0.051 3.909 3.960 0.000 0.000 0.214 470 G C 0.880 175.861 174.900 0.136 0.000 1.202 470 G CA 0.259 45.408 45.100 0.081 0.000 0.788 470 G HN 0.412 nan 8.290 nan 0.000 0.539 474 F N 1.945 121.916 119.950 0.034 0.000 2.046 474 F HA 0.016 4.543 4.527 0.000 0.000 0.297 474 F C 1.684 177.503 175.800 0.030 0.000 1.123 474 F CA 2.272 60.286 58.000 0.024 0.000 1.199 474 F CB -0.393 38.618 39.000 0.017 0.000 0.972 474 F HN 0.200 nan 8.300 nan 0.000 0.474 475 I N 0.510 120.959 120.570 -0.202 0.000 2.502 475 I HA -0.320 3.850 4.170 0.000 0.000 0.258 475 I C 2.535 178.524 176.117 -0.213 0.000 1.172 475 I CA 1.531 62.664 61.300 -0.278 0.000 1.430 475 I CB -0.629 37.384 38.000 0.022 0.000 1.086 475 I HN 0.277 nan 8.210 nan 0.000 0.440 476 K N 1.020 121.351 120.400 -0.114 0.000 2.044 476 K HA -0.167 4.153 4.320 0.000 0.000 0.204 476 K C 1.330 177.869 176.600 -0.102 0.000 1.049 476 K CA 1.567 57.817 56.287 -0.062 0.000 0.945 476 K CB 0.041 32.540 32.500 -0.002 0.000 0.724 476 K HN 0.153 nan 8.250 nan 0.000 0.440 477 D N 0.435 120.756 120.400 -0.132 0.000 2.371 477 D HA -0.094 4.546 4.640 0.000 0.000 0.221 477 D C 1.396 177.599 176.300 -0.162 0.000 0.986 477 D CA 0.784 54.716 54.000 -0.113 0.000 0.899 477 D CB 0.528 41.292 40.800 -0.059 0.000 0.902 477 D HN 0.257 nan 8.370 nan 0.000 0.530 478 V N -3.343 116.399 119.914 -0.287 0.000 3.556 478 V HA 0.526 4.646 4.120 0.000 0.000 0.287 478 V C 0.715 176.705 176.094 -0.173 0.000 1.422 478 V CA -0.207 61.940 62.300 -0.256 0.000 1.038 478 V CB -0.008 31.556 31.823 -0.431 0.000 0.850 478 V HN -0.014 nan 8.190 nan 0.000 0.437 479 A N 1.434 124.163 122.820 -0.152 0.000 2.354 479 A HA 0.503 4.823 4.320 0.000 0.000 0.269 479 A C 0.018 177.572 177.584 -0.049 0.000 1.109 479 A CA -0.000 51.984 52.037 -0.087 0.000 0.800 479 A CB 0.347 19.305 19.000 -0.069 0.000 1.045 479 A HN 0.496 nan 8.150 nan 0.000 0.489 480 D N 1.855 122.237 120.400 -0.031 0.000 2.488 480 D HA 0.107 4.747 4.640 0.000 0.000 0.238 480 D C -1.957 174.337 176.300 -0.009 0.000 1.138 480 D CA -1.277 52.712 54.000 -0.018 0.000 0.873 480 D CB 0.785 41.578 40.800 -0.011 0.000 1.183 480 D HN 0.129 nan 8.370 nan 0.000 0.458 481 P HA 0.061 nan 4.420 nan 0.000 0.279 481 P C -0.340 176.965 177.300 0.008 0.000 1.451 481 P CA 0.687 63.789 63.100 0.003 0.000 0.783 481 P CB -0.151 31.550 31.700 0.000 0.000 1.490 482 T N -7.637 106.921 114.554 0.007 0.000 3.594 482 T HA 0.128 4.478 4.350 0.000 0.000 0.315 482 T C 0.268 174.975 174.700 0.012 0.000 0.912 482 T CA -0.298 61.807 62.100 0.008 0.000 0.985 482 T CB -0.640 68.228 68.868 0.001 0.000 1.201 482 T HN -0.078 nan 8.240 nan 0.000 0.569 483 S N 1.867 117.576 115.700 0.014 0.000 2.474 483 S HA 0.470 4.940 4.470 0.000 0.000 0.276 483 S C -0.434 174.187 174.600 0.035 0.000 1.227 483 S CA -0.388 57.822 58.200 0.017 0.000 1.050 483 S CB 0.082 63.286 63.200 0.008 0.000 0.939 483 S HN 0.406 nan 8.310 nan 0.000 0.490 484 K N 4.638 125.062 120.400 0.039 0.000 2.345 484 K HA 0.472 4.792 4.320 0.000 0.000 0.255 484 K C -0.918 175.729 176.600 0.079 0.000 0.934 484 K CA -0.508 55.816 56.287 0.062 0.000 0.801 484 K CB 1.764 34.291 32.500 0.044 0.000 1.137 484 K HN 0.560 nan 8.250 nan 0.000 0.424 485 I N 3.766 124.401 120.570 0.108 0.000 2.291 485 I HA 0.149 4.319 4.170 0.000 0.000 0.290 485 I C -0.520 175.741 176.117 0.240 0.000 1.050 485 I CA -0.180 61.194 61.300 0.124 0.000 1.245 485 I CB 0.177 38.227 38.000 0.084 0.000 1.405 485 I HN 0.739 nan 8.210 nan 0.000 0.478 489 N N 1.184 120.005 118.700 0.201 0.000 2.408 489 N HA 0.027 4.768 4.740 0.000 0.000 0.257 489 N C 0.603 176.204 175.510 0.151 0.000 1.064 489 N CA 0.395 53.527 53.050 0.136 0.000 0.952 489 N CB 1.273 39.830 38.487 0.116 0.000 1.093 489 N HN 0.535 nan 8.380 nan 0.000 0.490 490 T N 3.546 118.165 114.554 0.108 0.000 2.649 490 T HA -0.199 4.151 4.350 0.000 0.000 0.268 490 T C 1.674 176.432 174.700 0.097 0.000 1.036 490 T CA 1.196 63.351 62.100 0.092 0.000 1.157 490 T CB 0.059 68.959 68.868 0.052 0.000 0.861 490 T HN 0.504 nan 8.240 nan 0.000 0.445 491 K N 1.216 121.663 120.400 0.078 0.000 2.032 491 K HA -0.149 4.172 4.320 0.000 0.000 0.218 491 K C 2.651 179.316 176.600 0.108 0.000 1.054 491 K CA 1.877 58.206 56.287 0.070 0.000 0.941 491 K CB -1.039 31.495 32.500 0.056 0.000 0.720 491 K HN 0.446 nan 8.250 nan 0.000 0.449 492 A N 1.415 124.324 122.820 0.149 0.000 1.858 492 A HA -0.110 4.210 4.320 0.000 0.000 0.216 492 A C 1.613 179.360 177.584 0.272 0.000 1.190 492 A CA 0.632 52.791 52.037 0.203 0.000 0.617 492 A CB -0.696 18.458 19.000 0.257 0.000 0.827 492 A HN 0.268 nan 8.150 nan 0.000 0.443 496 H N 2.376 121.489 119.070 0.072 0.000 2.255 496 H HA -0.061 4.495 4.556 0.000 0.000 0.290 496 H C 0.968 176.331 175.328 0.057 0.000 1.087 496 H CA 2.233 58.325 56.048 0.073 0.000 1.213 496 H CB 0.014 29.874 29.762 0.162 0.000 1.349 496 H HN 0.189 nan 8.280 nan 0.000 0.487 497 K N -0.090 120.513 120.400 0.339 0.000 2.218 497 K HA -0.136 4.185 4.320 0.000 0.000 0.205 497 K C 2.473 179.128 176.600 0.092 0.000 1.046 497 K CA 1.435 57.833 56.287 0.184 0.000 0.933 497 K CB 0.015 32.564 32.500 0.081 0.000 0.728 497 K HN 0.387 nan 8.250 nan 0.000 0.454 498 I N 0.706 121.323 120.570 0.079 0.000 2.130 498 I HA -0.211 3.959 4.170 0.000 0.000 0.234 498 I C 2.584 178.711 176.117 0.017 0.000 1.067 498 I CA 0.945 62.264 61.300 0.031 0.000 1.339 498 I CB -0.667 37.353 38.000 0.033 0.000 1.073 498 I HN 0.059 nan 8.210 nan 0.000 0.405 499 A N 1.185 124.010 122.820 0.007 0.000 1.915 499 A HA -0.329 3.991 4.320 0.000 0.000 0.220 499 A C 2.525 180.095 177.584 -0.023 0.000 1.198 499 A CA 2.654 54.673 52.037 -0.030 0.000 0.647 499 A CB -1.145 17.807 19.000 -0.081 0.000 0.825 499 A HN 0.520 nan 8.150 nan 0.000 0.456 500 A N -0.344 122.482 122.820 0.009 0.000 1.883 500 A HA -0.130 4.190 4.320 0.000 0.000 0.217 500 A C 2.122 179.716 177.584 0.017 0.000 1.186 500 A CA 1.692 53.753 52.037 0.040 0.000 0.624 500 A CB -0.578 18.517 19.000 0.158 0.000 0.822 500 A HN 0.537 nan 8.150 nan 0.000 0.444 501 I N -0.803 119.770 120.570 0.005 0.000 2.546 501 I HA -0.232 3.938 4.170 0.000 0.000 0.255 501 I C 2.607 178.713 176.117 -0.019 0.000 1.163 501 I CA 1.149 62.438 61.300 -0.018 0.000 1.457 501 I CB -0.528 37.447 38.000 -0.042 0.000 1.092 501 I HN 0.510 nan 8.210 nan 0.000 0.434 502 Q N 0.747 120.538 119.800 -0.015 0.000 2.083 502 Q HA -0.207 4.133 4.340 0.000 0.000 0.198 502 Q C 2.166 178.156 176.000 -0.017 0.000 0.969 502 Q CA 1.114 56.907 55.803 -0.017 0.000 0.838 502 Q CB -0.097 28.632 28.738 -0.016 0.000 0.900 502 Q HN 0.330 nan 8.270 nan 0.000 0.436 503 K N 0.836 121.225 120.400 -0.018 0.000 2.218 503 K HA -0.150 4.170 4.320 0.000 0.000 0.205 503 K C 1.686 178.278 176.600 -0.015 0.000 1.046 503 K CA 0.941 57.217 56.287 -0.018 0.000 0.933 503 K CB 0.065 32.553 32.500 -0.020 0.000 0.728 503 K HN 0.178 nan 8.250 nan 0.000 0.454 504 L N -0.110 121.104 121.223 -0.014 0.000 2.375 504 L HA -0.015 4.325 4.340 0.000 0.000 0.215 504 L C 1.894 178.754 176.870 -0.016 0.000 1.108 504 L CA 0.837 55.668 54.840 -0.014 0.000 0.830 504 L CB -0.321 41.729 42.059 -0.015 0.000 0.959 504 L HN 0.272 nan 8.230 nan 0.000 0.457 505 E N 0.448 120.637 120.200 -0.017 0.000 2.072 505 E HA -0.120 4.230 4.350 0.000 0.000 0.190 505 E C 2.175 178.766 176.600 -0.015 0.000 0.982 505 E CA 0.676 57.065 56.400 -0.018 0.000 0.803 505 E CB 0.163 29.852 29.700 -0.018 0.000 0.755 505 E HN 0.353 nan 8.360 nan 0.000 0.453 506 R N -0.064 120.427 120.500 -0.015 0.000 2.235 506 R HA 0.082 4.422 4.340 0.000 0.000 0.213 506 R C 1.005 177.297 176.300 -0.013 0.000 1.059 506 R CA 0.545 56.637 56.100 -0.014 0.000 0.997 506 R CB 0.298 30.590 30.300 -0.014 0.000 0.884 506 R HN -0.102 nan 8.270 nan 0.000 0.462 507 S N 1.051 116.743 115.700 -0.013 0.000 2.562 507 S HA 0.061 4.531 4.470 0.000 0.000 0.246 507 S C -0.032 174.561 174.600 -0.012 0.000 1.056 507 S CA -0.448 57.745 58.200 -0.012 0.000 1.042 507 S CB 0.057 63.250 63.200 -0.011 0.000 0.822 507 S HN 0.294 nan 8.310 nan 0.000 0.465 508 N N 3.355 122.048 118.700 -0.013 0.000 2.782 508 N HA -0.237 4.503 4.740 0.000 0.000 0.274 508 N C -0.170 175.332 175.510 -0.013 0.000 0.962 508 N CA 0.558 53.600 53.050 -0.014 0.000 0.848 508 N CB -1.054 37.426 38.487 -0.013 0.000 0.923 508 N HN 0.679 nan 8.380 nan 0.000 0.575 509 N N 0.007 118.698 118.700 -0.014 0.000 2.571 509 N HA 0.104 4.844 4.740 0.000 0.000 0.298 509 N C -1.192 174.309 175.510 -0.015 0.000 1.671 509 N CA -0.373 52.669 53.050 -0.013 0.000 0.900 509 N CB 0.498 38.978 38.487 -0.011 0.000 1.365 509 N HN -0.094 nan 8.380 nan 0.000 0.493 510 V N 2.951 122.854 119.914 -0.018 0.000 2.318 510 V HA 0.346 4.466 4.120 0.000 0.000 0.271 510 V C -0.478 175.603 176.094 -0.022 0.000 1.030 510 V CA -0.521 61.766 62.300 -0.022 0.000 0.844 510 V CB 0.430 32.237 31.823 -0.026 0.000 1.015 510 V HN 0.551 nan 8.190 nan 0.000 0.460 511 N N 1.393 120.080 118.700 -0.021 0.000 2.774 511 N HA 0.380 5.120 4.740 0.000 0.000 0.264 511 N C 0.128 175.626 175.510 -0.020 0.000 1.415 511 N CA -0.884 52.154 53.050 -0.019 0.000 0.815 511 N CB 1.002 39.480 38.487 -0.015 0.000 1.514 511 N HN 0.116 nan 8.380 nan 0.000 0.523 512 D N -0.369 120.021 120.400 -0.017 0.000 2.203 512 D HA -0.196 4.444 4.640 0.000 0.000 0.199 512 D C 0.700 176.990 176.300 -0.016 0.000 0.997 512 D CA 1.724 55.714 54.000 -0.017 0.000 0.863 512 D CB 0.037 40.829 40.800 -0.013 0.000 0.928 512 D HN 0.703 nan 8.370 nan 0.000 0.458 513 E N -0.611 119.580 120.200 -0.015 0.000 2.190 513 E HA -0.034 4.316 4.350 0.000 0.000 0.191 513 E C 1.955 178.546 176.600 -0.015 0.000 0.978 513 E CA 1.186 57.577 56.400 -0.014 0.000 0.839 513 E CB 0.024 29.717 29.700 -0.011 0.000 0.787 513 E HN 0.373 nan 8.360 nan 0.000 0.473 514 T N 0.532 115.077 114.554 -0.016 0.000 2.896 514 T HA 0.007 4.357 4.350 0.000 0.000 0.263 514 T C 2.063 176.750 174.700 -0.021 0.000 1.050 514 T CA 0.366 62.457 62.100 -0.016 0.000 1.140 514 T CB -0.181 68.678 68.868 -0.015 0.000 0.877 514 T HN -0.003 nan 8.240 nan 0.000 0.457 515 L N 0.609 121.815 121.223 -0.028 0.000 1.973 515 L HA -0.008 4.332 4.340 0.000 0.000 0.208 515 L C 2.934 179.781 176.870 -0.039 0.000 1.073 515 L CA 1.484 56.298 54.840 -0.042 0.000 0.746 515 L CB -0.512 41.518 42.059 -0.048 0.000 0.891 515 L HN 0.173 nan 8.230 nan 0.000 0.433 516 E N -0.531 119.654 120.200 -0.026 0.000 2.301 516 E HA -0.261 4.089 4.350 0.000 0.000 0.202 516 E C 2.228 178.819 176.600 -0.014 0.000 1.017 516 E CA 1.416 57.807 56.400 -0.015 0.000 0.831 516 E CB -0.055 29.638 29.700 -0.012 0.000 0.742 516 E HN 0.257 nan 8.360 nan 0.000 0.491 517 S N -1.460 114.229 115.700 -0.019 0.000 2.406 517 S HA -0.051 4.419 4.470 0.000 0.000 0.224 517 S C 1.799 176.387 174.600 -0.019 0.000 1.030 517 S CA 0.810 58.999 58.200 -0.018 0.000 0.958 517 S CB 0.091 63.282 63.200 -0.015 0.000 0.811 517 S HN 0.151 nan 8.310 nan 0.000 0.489 518 V N 2.407 122.308 119.914 -0.022 0.000 2.453 518 V HA -0.029 4.091 4.120 0.000 0.000 0.247 518 V C 2.318 178.395 176.094 -0.028 0.000 1.048 518 V CA 1.249 63.537 62.300 -0.020 0.000 1.049 518 V CB -0.797 31.013 31.823 -0.022 0.000 0.672 518 V HN 0.419 nan 8.190 nan 0.000 0.457 519 L N 1.251 122.450 121.223 -0.041 0.000 2.017 519 L HA -0.104 4.236 4.340 0.000 0.000 0.208 519 L C 2.242 179.178 176.870 0.110 0.000 1.073 519 L CA 1.854 56.703 54.840 0.014 0.000 0.745 519 L CB -0.723 41.350 42.059 0.022 0.000 0.894 519 L HN 0.531 nan 8.230 nan 0.000 0.432 520 S N -1.600 114.124 115.700 0.039 0.000 2.859 520 S HA 0.073 4.543 4.470 0.000 0.000 0.245 520 S C 0.473 175.045 174.600 -0.047 0.000 1.008 520 S CA -0.475 57.725 58.200 0.001 0.000 1.089 520 S CB -0.183 63.006 63.200 -0.019 0.000 0.798 520 S HN 0.232 nan 8.310 nan 0.000 0.477 521 S N 0.690 116.362 115.700 -0.045 0.000 2.501 521 S HA 0.569 5.039 4.470 0.000 0.000 0.301 521 S C 0.156 174.672 174.600 -0.139 0.000 1.096 521 S CA -0.796 57.343 58.200 -0.101 0.000 1.063 521 S CB 0.790 63.937 63.200 -0.088 0.000 1.042 521 S HN 0.322 nan 8.310 nan 0.000 0.494 522 K N 2.285 122.551 120.400 -0.222 0.000 2.536 522 K HA 0.238 4.558 4.320 0.000 0.000 0.203 522 K C 0.666 177.061 176.600 -0.341 0.000 1.063 522 K CA 0.359 56.492 56.287 -0.256 0.000 1.063 522 K CB 0.550 32.846 32.500 -0.340 0.000 0.843 522 K HN 1.061 nan 8.250 nan 0.000 0.521 523 G N 3.741 112.349 108.800 -0.321 0.000 2.370 523 G HA2 -0.265 3.695 3.960 0.000 0.000 0.293 523 G HA3 -0.265 3.695 3.960 0.000 0.000 0.293 523 G C 0.499 175.297 174.900 -0.170 0.000 0.992 523 G CA 0.631 45.516 45.100 -0.359 0.000 1.247 523 G HN 0.469 nan 8.290 nan 0.000 0.505 524 E N -0.413 119.751 120.200 -0.060 0.000 2.479 524 E HA -0.021 4.329 4.350 0.000 0.000 0.193 524 E C 0.756 177.453 176.600 0.163 0.000 1.049 524 E CA -0.107 56.375 56.400 0.136 0.000 0.870 524 E CB 0.291 29.841 29.700 -0.250 0.000 0.944 524 E HN 0.630 nan 8.360 nan 0.000 0.492 525 N N 2.354 121.117 118.700 0.105 0.000 3.234 525 N HA 0.045 4.785 4.740 0.000 0.000 0.272 525 N C 0.901 176.537 175.510 0.210 0.000 1.254 525 N CA -0.216 52.913 53.050 0.131 0.000 1.087 525 N CB 0.405 38.948 38.487 0.093 0.000 1.356 525 N HN 0.002 nan 8.380 nan 0.000 0.511 526 L N 0.991 122.354 121.223 0.233 0.000 2.034 526 L HA -0.278 4.062 4.340 0.000 0.000 0.217 526 L C 2.169 179.200 176.870 0.269 0.000 1.077 526 L CA 1.589 56.606 54.840 0.295 0.000 0.769 526 L CB -1.442 40.756 42.059 0.233 0.000 0.890 526 L HN 0.457 nan 8.230 nan 0.000 0.435 527 S N -0.647 115.159 115.700 0.177 0.000 2.389 527 S HA -0.291 4.179 4.470 0.000 0.000 0.231 527 S C 1.787 176.453 174.600 0.111 0.000 1.052 527 S CA 2.135 60.398 58.200 0.104 0.000 1.053 527 S CB -0.251 62.976 63.200 0.045 0.000 0.886 527 S HN 0.552 nan 8.310 nan 0.000 0.456 528 E N -1.115 119.177 120.200 0.153 0.000 2.498 528 E HA 0.120 4.470 4.350 0.000 0.000 0.203 528 E C 1.343 178.099 176.600 0.259 0.000 1.013 528 E CA -0.289 56.203 56.400 0.154 0.000 0.927 528 E CB 0.051 29.823 29.700 0.120 0.000 1.012 528 E HN 0.671 nan 8.360 nan 0.000 0.482 529 Y N 0.274 120.692 120.300 0.196 0.000 2.177 529 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 529 Y C 1.334 177.385 175.900 0.251 0.000 1.117 529 Y CA 1.147 59.422 58.100 0.292 0.000 1.114 529 Y CB 0.121 38.738 38.460 0.261 0.000 1.017 529 Y HN 0.051 nan 8.280 nan 0.000 0.505 530 L N 0.630 121.944 121.223 0.152 0.000 2.552 530 L HA 0.063 4.403 4.340 0.000 0.000 0.227 530 L C 1.096 177.997 176.870 0.053 0.000 1.146 530 L CA 1.182 56.030 54.840 0.012 0.000 0.858 530 L CB -0.659 41.479 42.059 0.131 0.000 0.969 530 L HN 0.238 nan 8.230 nan 0.000 0.451 531 S N -1.498 114.254 115.700 0.086 0.000 3.561 531 S HA -0.279 4.191 4.470 0.000 0.000 0.318 531 S C 0.075 174.743 174.600 0.114 0.000 1.181 531 S CA 0.689 58.926 58.200 0.062 0.000 0.916 531 S CB -1.969 61.233 63.200 0.004 0.000 0.966 531 S HN 0.524 nan 8.310 nan 0.000 0.550 532 Y N 1.756 122.054 120.300 -0.004 0.000 2.854 532 Y HA 0.462 5.012 4.550 0.000 0.000 0.330 532 Y C 0.970 176.834 175.900 -0.060 0.000 1.037 532 Y CA -1.131 56.964 58.100 -0.008 0.000 1.263 532 Y CB 0.128 38.603 38.460 0.024 0.000 1.120 532 Y HN 0.160 nan 8.280 nan 0.000 0.532 533 K N 2.515 122.690 120.400 -0.376 0.000 2.227 533 K HA -0.288 4.033 4.320 0.000 0.000 0.208 533 K C 0.063 176.195 176.600 -0.780 0.000 1.045 533 K CA 2.366 58.293 56.287 -0.600 0.000 0.931 533 K CB -0.166 31.854 32.500 -0.801 0.000 0.721 533 K HN 0.794 nan 8.250 nan 0.000 0.469 534 Y N -0.255 119.685 120.300 -0.600 0.000 2.485 534 Y HA 0.327 4.877 4.550 0.000 0.000 0.260 534 Y C 0.630 176.432 175.900 -0.162 0.000 1.173 534 Y CA -0.447 57.404 58.100 -0.416 0.000 1.252 534 Y CB 0.350 38.531 38.460 -0.465 0.000 1.123 534 Y HN 0.038 nan 8.280 nan 0.000 0.524 535 A N 0.924 123.806 122.820 0.104 0.000 2.565 535 A HA 0.359 4.680 4.320 0.000 0.000 0.237 535 A C 0.587 178.297 177.584 0.210 0.000 1.053 535 A CA 1.183 53.451 52.037 0.386 0.000 0.755 535 A CB 0.010 19.249 19.000 0.399 0.000 0.980 535 A HN 0.267 nan 8.150 nan 0.000 0.506 536 T N 0.501 115.170 114.554 0.192 0.000 2.775 536 T HA 0.450 4.800 4.350 0.000 0.000 0.320 536 T C -0.414 174.345 174.700 0.097 0.000 1.597 536 T CA -0.239 61.937 62.100 0.127 0.000 1.022 536 T CB 0.833 69.767 68.868 0.110 0.000 1.485 536 T HN 0.734 nan 8.240 nan 0.000 0.494 537 K N 1.881 122.325 120.400 0.074 0.000 2.593 537 K HA 0.319 4.639 4.320 0.000 0.000 0.208 537 K C -0.228 176.397 176.600 0.042 0.000 1.051 537 K CA -0.503 55.815 56.287 0.051 0.000 1.111 537 K CB 0.326 32.851 32.500 0.042 0.000 0.849 537 K HN 0.724 nan 8.250 nan 0.000 0.479 538 D N 0.840 121.268 120.400 0.046 0.000 4.018 538 D HA -0.061 4.579 4.640 0.000 0.000 0.260 538 D C 0.871 177.190 176.300 0.031 0.000 1.574 538 D CA -0.400 53.621 54.000 0.035 0.000 1.019 538 D CB -0.008 40.814 40.800 0.036 0.000 1.362 538 D HN 0.057 nan 8.370 nan 0.000 0.648 539 E N 0.802 121.020 120.200 0.030 0.000 2.008 539 E HA 0.123 4.473 4.350 0.000 0.000 0.191 539 E C 1.510 178.129 176.600 0.032 0.000 0.986 539 E CA 1.112 57.527 56.400 0.024 0.000 0.807 539 E CB -0.511 29.203 29.700 0.023 0.000 0.766 539 E HN 0.710 nan 8.360 nan 0.000 0.450 540 G N 1.794 110.619 108.800 0.043 0.000 2.652 540 G HA2 -0.319 3.641 3.960 0.000 0.000 0.278 540 G HA3 -0.319 3.641 3.960 0.000 0.000 0.278 540 G C -0.005 174.919 174.900 0.041 0.000 1.263 540 G CA 0.353 45.486 45.100 0.053 0.000 0.966 540 G HN 0.359 nan 8.290 nan 0.000 0.544 541 R N 0.623 121.138 120.500 0.026 0.000 2.856 541 R HA 0.594 4.934 4.340 0.000 0.000 0.258 541 R C 0.370 176.688 176.300 0.030 0.000 1.066 541 R CA -0.986 55.118 56.100 0.006 0.000 1.045 541 R CB 1.292 31.557 30.300 -0.059 0.000 1.178 541 R HN 0.553 nan 8.270 nan 0.000 0.499 542 E N 1.139 121.365 120.200 0.043 0.000 4.616 542 E HA 0.123 4.473 4.350 0.000 0.000 0.487 542 E C 0.412 177.137 176.600 0.208 0.000 1.290 542 E CA 0.175 56.647 56.400 0.121 0.000 3.081 542 E CB 0.218 29.950 29.700 0.053 0.000 1.792 542 E HN 0.714 nan 8.360 nan 0.000 0.672 543 H N -1.365 117.690 119.070 -0.024 0.000 3.316 543 H HA 0.314 4.870 4.556 0.000 0.000 0.260 543 H C 0.137 175.460 175.328 -0.009 0.000 1.560 543 H CA 0.068 56.111 56.048 -0.008 0.000 1.248 543 H CB 1.271 31.032 29.762 -0.002 0.000 1.896 543 H HN 0.480 nan 8.280 nan 0.000 0.839 544 R N -1.271 119.076 120.500 -0.255 0.000 1.980 544 R HA 0.053 4.394 4.340 0.000 0.000 0.055 544 R C -1.335 174.826 176.300 -0.232 0.000 0.677 544 R CA 0.275 56.163 56.100 -0.355 0.000 2.160 544 R CB 0.018 30.229 30.300 -0.149 0.000 0.954 544 R HN 0.324 nan 8.270 nan 0.000 0.527 545 Y N 1.116 121.548 120.300 0.219 0.000 2.779 545 Y HA 0.361 4.911 4.550 0.000 0.000 0.271 545 Y C -0.346 175.625 175.900 0.118 0.000 0.940 545 Y CA -0.466 57.726 58.100 0.153 0.000 1.112 545 Y CB 1.513 40.006 38.460 0.055 0.000 1.200 545 Y HN -0.100 nan 8.280 nan 0.000 0.643 546 T N 1.889 116.564 114.554 0.203 0.000 2.898 546 T HA 0.112 4.462 4.350 0.000 0.000 0.331 546 T C 0.686 175.366 174.700 -0.034 0.000 1.085 546 T CA 0.600 62.639 62.100 -0.102 0.000 1.129 546 T CB 0.379 68.910 68.868 -0.561 0.000 1.054 546 T HN 0.503 nan 8.240 nan 0.000 0.540 547 A N 3.085 125.875 122.820 -0.050 0.000 2.395 547 A HA 0.503 4.823 4.320 0.000 0.000 0.286 547 A C 0.658 178.208 177.584 -0.058 0.000 1.193 547 A CA -0.319 51.690 52.037 -0.046 0.000 0.852 547 A CB 0.192 19.154 19.000 -0.064 0.000 1.118 547 A HN 0.704 nan 8.150 nan 0.000 0.524 548 S N 0.896 116.573 115.700 -0.038 0.000 2.768 548 S HA 0.581 5.051 4.470 0.000 0.000 0.300 548 S C 1.623 176.211 174.600 -0.019 0.000 1.122 548 S CA 0.262 58.443 58.200 -0.031 0.000 0.995 548 S CB 1.033 64.221 63.200 -0.019 0.000 1.195 548 S HN 1.051 nan 8.310 nan 0.000 0.547 549 T N -0.494 114.058 114.554 -0.002 0.000 3.004 549 T HA 0.158 4.508 4.350 0.000 0.000 0.243 549 T C 0.698 175.411 174.700 0.021 0.000 1.020 549 T CA 0.670 62.781 62.100 0.017 0.000 1.145 549 T CB -0.716 68.175 68.868 0.039 0.000 0.876 549 T HN 0.705 nan 8.240 nan 0.000 0.449 555 V N 2.043 121.998 119.914 0.069 0.000 2.394 555 V HA 0.312 4.432 4.120 0.000 0.000 0.282 555 V C 0.586 176.728 176.094 0.080 0.000 1.031 555 V CA -0.855 61.517 62.300 0.120 0.000 0.881 555 V CB 1.105 33.016 31.823 0.146 0.000 0.982 555 V HN 0.190 nan 8.190 nan 0.000 0.451 556 K N 3.641 124.078 120.400 0.063 0.000 2.336 556 K HA 0.116 4.436 4.320 0.000 0.000 0.262 556 K C 1.090 177.623 176.600 -0.111 0.000 0.992 556 K CA -0.105 56.154 56.287 -0.047 0.000 0.927 556 K CB 0.989 33.429 32.500 -0.100 0.000 0.956 556 K HN 0.797 nan 8.250 nan 0.000 0.495 557 E N 1.676 121.807 120.200 -0.115 0.000 2.059 557 E HA -0.392 3.958 4.350 0.000 0.000 0.237 557 E C 1.522 178.024 176.600 -0.163 0.000 1.023 557 E CA 1.716 58.049 56.400 -0.111 0.000 0.918 557 E CB -0.477 29.163 29.700 -0.099 0.000 0.824 557 E HN 0.622 nan 8.360 nan 0.000 0.534 558 K N 0.465 120.717 120.400 -0.247 0.000 2.195 558 K HA -0.233 4.087 4.320 0.000 0.000 0.216 558 K C 0.670 177.179 176.600 -0.152 0.000 1.039 558 K CA 2.006 58.134 56.287 -0.264 0.000 0.940 558 K CB -0.866 31.391 32.500 -0.403 0.000 0.778 558 K HN 0.424 nan 8.250 nan 0.000 0.475 559 Y N 0.784 121.075 120.300 -0.015 0.000 2.623 559 Y HA 0.173 4.723 4.550 0.000 0.000 0.341 559 Y C 1.185 177.074 175.900 -0.017 0.000 1.292 559 Y CA -0.389 57.700 58.100 -0.018 0.000 1.840 559 Y CB 0.015 38.467 38.460 -0.015 0.000 1.865 559 Y HN 0.100 nan 8.280 nan 0.000 0.440 560 Q N -0.078 119.780 119.800 0.096 0.000 2.274 560 Q HA 0.131 4.471 4.340 0.000 0.000 0.172 560 Q C 0.487 176.507 176.000 0.033 0.000 0.613 560 Q CA 0.184 56.017 55.803 0.050 0.000 0.789 560 Q CB 0.022 28.772 28.738 0.019 0.000 1.125 560 Q HN 0.432 nan 8.270 nan 0.000 0.501 564 G N 2.760 111.517 108.800 -0.072 0.000 2.672 564 G HA2 -0.492 3.468 3.960 0.000 0.000 0.356 564 G HA3 -0.492 3.468 3.960 0.000 0.000 0.356 564 G C 0.718 175.603 174.900 -0.025 0.000 1.312 564 G CA 1.213 46.274 45.100 -0.065 0.000 0.980 564 G HN 0.747 nan 8.290 nan 0.000 0.540 565 D N 0.233 120.637 120.400 0.007 0.000 2.708 565 D HA -0.130 4.510 4.640 0.000 0.000 0.217 565 D C 2.824 179.173 176.300 0.082 0.000 1.094 565 D CA 3.679 57.723 54.000 0.073 0.000 0.941 565 D CB -0.911 39.935 40.800 0.077 0.000 1.220 565 D HN 1.025 nan 8.370 nan 0.000 0.495 566 A N -0.121 122.739 122.820 0.066 0.000 2.104 566 A HA -0.227 4.093 4.320 0.000 0.000 0.223 566 A C 2.208 179.798 177.584 0.010 0.000 1.164 566 A CA 1.763 53.834 52.037 0.056 0.000 0.659 566 A CB -0.887 18.138 19.000 0.043 0.000 0.808 566 A HN 0.432 nan 8.150 nan 0.000 0.465 567 L N -0.689 120.520 121.223 -0.022 0.000 2.023 567 L HA -0.151 4.189 4.340 0.000 0.000 0.205 567 L C 2.364 179.131 176.870 -0.171 0.000 1.073 567 L CA 1.990 56.787 54.840 -0.073 0.000 0.745 567 L CB -0.381 41.631 42.059 -0.078 0.000 0.900 567 L HN 0.336 nan 8.230 nan 0.000 0.435 568 K N -0.690 119.601 120.400 -0.183 0.000 2.211 568 K HA -0.144 4.176 4.320 0.000 0.000 0.204 568 K C 1.822 178.182 176.600 -0.400 0.000 1.047 568 K CA 1.785 57.881 56.287 -0.319 0.000 0.935 568 K CB -0.430 31.911 32.500 -0.265 0.000 0.728 568 K HN 0.415 nan 8.250 nan 0.000 0.452 569 T N 1.103 115.517 114.554 -0.233 0.000 2.867 569 T HA -0.134 4.216 4.350 0.000 0.000 0.268 569 T C 1.735 176.357 174.700 -0.129 0.000 1.057 569 T CA 1.414 63.414 62.100 -0.167 0.000 1.136 569 T CB -0.056 68.844 68.868 0.052 0.000 0.874 569 T HN 0.255 nan 8.240 nan 0.000 0.466 570 E N 1.182 121.316 120.200 -0.111 0.000 2.016 570 E HA 0.035 4.385 4.350 0.000 0.000 0.190 570 E C 2.053 178.596 176.600 -0.096 0.000 0.985 570 E CA 0.858 57.236 56.400 -0.036 0.000 0.802 570 E CB -0.465 29.273 29.700 0.064 0.000 0.762 570 E HN 0.444 nan 8.360 nan 0.000 0.448 571 I N 0.318 120.667 120.570 -0.368 0.000 2.248 571 I HA -0.268 3.902 4.170 0.000 0.000 0.248 571 I C 2.151 178.033 176.117 -0.393 0.000 1.107 571 I CA 0.627 61.615 61.300 -0.520 0.000 1.373 571 I CB -0.257 37.302 38.000 -0.734 0.000 1.055 571 I HN 0.204 nan 8.210 nan 0.000 0.418 572 L N 0.841 121.812 121.223 -0.420 0.000 2.141 572 L HA -0.096 4.244 4.340 0.000 0.000 0.209 572 L C 2.557 179.392 176.870 -0.058 0.000 1.094 572 L CA 1.922 56.551 54.840 -0.351 0.000 0.763 572 L CB -0.834 40.976 42.059 -0.416 0.000 0.908 572 L HN 0.176 nan 8.230 nan 0.000 0.437 573 A N -1.038 121.779 122.820 -0.006 0.000 1.930 573 A HA -0.171 4.149 4.320 0.000 0.000 0.217 573 A C 1.894 179.565 177.584 0.145 0.000 1.175 573 A CA 1.700 53.789 52.037 0.086 0.000 0.627 573 A CB -0.567 18.450 19.000 0.028 0.000 0.815 573 A HN 0.440 nan 8.150 nan 0.000 0.443 574 D N -1.098 119.419 120.400 0.195 0.000 2.269 574 D HA -0.015 4.625 4.640 0.000 0.000 0.208 574 D C 1.464 177.956 176.300 0.320 0.000 0.963 574 D CA 0.713 54.862 54.000 0.248 0.000 0.864 574 D CB -0.328 40.661 40.800 0.315 0.000 0.936 574 D HN 0.599 nan 8.370 nan 0.000 0.505 575 F N 0.730 120.723 119.950 0.072 0.000 2.187 575 F HA -0.084 4.443 4.527 0.000 0.000 0.295 575 F C 2.331 178.222 175.800 0.153 0.000 1.091 575 F CA 0.266 58.343 58.000 0.127 0.000 1.308 575 F CB 0.146 39.236 39.000 0.150 0.000 1.030 575 F HN -0.175 nan 8.300 nan 0.000 0.487 576 K N 1.047 121.642 120.400 0.326 0.000 2.113 576 K HA -0.203 4.117 4.320 0.000 0.000 0.208 576 K C 1.096 177.791 176.600 0.159 0.000 1.047 576 K CA 2.103 58.501 56.287 0.185 0.000 0.928 576 K CB -0.563 32.002 32.500 0.109 0.000 0.716 576 K HN 0.130 nan 8.250 nan 0.000 0.446 577 D N -0.289 120.212 120.400 0.169 0.000 2.107 577 D HA -0.064 4.576 4.640 0.000 0.000 0.204 577 D C 1.676 178.035 176.300 0.098 0.000 0.978 577 D CA 1.152 55.234 54.000 0.137 0.000 0.852 577 D CB -0.312 40.561 40.800 0.121 0.000 1.008 577 D HN 0.111 nan 8.370 nan 0.000 0.458 578 K N 0.540 120.989 120.400 0.082 0.000 2.113 578 K HA -0.126 4.194 4.320 0.000 0.000 0.208 578 K C 1.794 178.418 176.600 0.040 0.000 1.047 578 K CA 0.687 56.995 56.287 0.035 0.000 0.928 578 K CB -0.565 31.924 32.500 -0.018 0.000 0.716 578 K HN 0.058 nan 8.250 nan 0.000 0.446 579 L N -0.091 121.179 121.223 0.078 0.000 2.275 579 L HA 0.090 4.430 4.340 0.000 0.000 0.215 579 L C 1.759 178.657 176.870 0.047 0.000 1.119 579 L CA 1.756 56.640 54.840 0.074 0.000 0.790 579 L CB -0.632 41.501 42.059 0.123 0.000 0.919 579 L HN 0.231 nan 8.230 nan 0.000 0.443 580 A N -1.449 121.404 122.820 0.056 0.000 2.208 580 A HA -0.009 4.311 4.320 0.000 0.000 0.209 580 A C 1.892 179.497 177.584 0.035 0.000 1.161 580 A CA 0.470 52.536 52.037 0.048 0.000 0.782 580 A CB -0.432 18.612 19.000 0.073 0.000 0.816 580 A HN 0.551 nan 8.150 nan 0.000 0.477 581 E N 0.397 120.614 120.200 0.029 0.000 2.511 581 E HA 0.193 4.543 4.350 0.000 0.000 0.196 581 E C 0.704 177.310 176.600 0.009 0.000 1.066 581 E CA 0.043 56.454 56.400 0.017 0.000 0.871 581 E CB -0.035 29.673 29.700 0.013 0.000 0.863 581 E HN 0.608 nan 8.360 nan 0.000 0.520 582 A N 0.678 123.504 122.820 0.010 0.000 2.425 582 A HA 0.174 4.494 4.320 0.000 0.000 0.249 582 A C 0.867 178.452 177.584 0.003 0.000 1.084 582 A CA -0.023 52.016 52.037 0.004 0.000 0.781 582 A CB 0.468 19.469 19.000 0.001 0.000 1.019 582 A HN 0.089 nan 8.150 nan 0.000 0.490 583 T N 0.353 114.908 114.554 0.001 0.000 2.958 583 T HA 0.177 4.527 4.350 0.000 0.000 0.256 583 T C 0.186 174.887 174.700 0.001 0.000 0.983 583 T CA 0.523 62.624 62.100 0.002 0.000 0.924 583 T CB -0.068 68.801 68.868 0.002 0.000 1.136 583 T HN 0.898 nan 8.240 nan 0.000 0.506 584 D N 0.087 120.486 120.400 -0.002 0.000 3.057 584 D HA 0.204 4.844 4.640 0.000 0.000 0.328 584 D C 0.191 176.488 176.300 -0.005 0.000 1.317 584 D CA -0.494 53.505 54.000 -0.002 0.000 0.973 584 D CB 0.870 41.669 40.800 -0.001 0.000 1.424 584 D HN -0.284 nan 8.370 nan 0.000 0.569 585 E N 0.073 120.270 120.200 -0.005 0.000 2.017 585 E HA -0.185 4.165 4.350 0.000 0.000 0.193 585 E C 1.700 178.296 176.600 -0.007 0.000 0.997 585 E CA 1.328 57.724 56.400 -0.007 0.000 0.804 585 E CB -0.267 29.429 29.700 -0.006 0.000 0.757 585 E HN 0.489 nan 8.360 nan 0.000 0.448 586 Q N 0.598 120.395 119.800 -0.005 0.000 2.079 586 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 586 Q C 2.308 178.305 176.000 -0.006 0.000 0.974 586 Q CA 1.134 56.934 55.803 -0.005 0.000 0.840 586 Q CB -0.053 28.682 28.738 -0.005 0.000 0.898 586 Q HN 0.112 nan 8.270 nan 0.000 0.430 587 S N 0.401 116.098 115.700 -0.005 0.000 2.374 587 S HA -0.172 4.298 4.470 0.000 0.000 0.227 587 S C 1.869 176.466 174.600 -0.004 0.000 1.037 587 S CA 1.266 59.463 58.200 -0.005 0.000 1.024 587 S CB -0.219 62.978 63.200 -0.003 0.000 0.861 587 S HN 0.378 nan 8.310 nan 0.000 0.456 588 L N 1.231 122.451 121.223 -0.005 0.000 2.095 588 L HA 0.199 4.539 4.340 0.000 0.000 0.204 588 L C 2.102 178.970 176.870 -0.003 0.000 1.080 588 L CA 1.824 56.661 54.840 -0.005 0.000 0.759 588 L CB -0.778 41.273 42.059 -0.012 0.000 0.914 588 L HN 0.064 nan 8.230 nan 0.000 0.439 589 K N -0.416 119.981 120.400 -0.005 0.000 2.103 589 K HA -0.225 4.095 4.320 0.000 0.000 0.207 589 K C 2.176 178.775 176.600 -0.002 0.000 1.048 589 K CA 1.717 58.002 56.287 -0.003 0.000 0.930 589 K CB -0.246 32.251 32.500 -0.005 0.000 0.716 589 K HN 0.575 nan 8.250 nan 0.000 0.444 590 Q N 0.021 119.818 119.800 -0.005 0.000 2.020 590 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 590 Q C 1.933 177.927 176.000 -0.010 0.000 0.974 590 Q CA 1.401 57.199 55.803 -0.009 0.000 0.829 590 Q CB -0.040 28.691 28.738 -0.011 0.000 0.894 590 Q HN 0.296 nan 8.270 nan 0.000 0.433 591 I N 0.318 120.885 120.570 -0.006 0.000 2.286 591 I HA -0.229 3.941 4.170 0.000 0.000 0.248 591 I C 2.395 178.521 176.117 0.015 0.000 1.115 591 I CA 0.694 61.988 61.300 -0.009 0.000 1.392 591 I CB -0.309 37.689 38.000 -0.003 0.000 1.065 591 I HN 0.179 nan 8.210 nan 0.000 0.418 592 V N 0.923 120.865 119.914 0.047 0.000 2.427 592 V HA -0.222 3.898 4.120 0.000 0.000 0.248 592 V C 2.575 178.721 176.094 0.087 0.000 1.051 592 V CA 2.057 64.431 62.300 0.123 0.000 1.048 592 V CB -0.182 31.691 31.823 0.083 0.000 0.666 592 V HN 0.453 nan 8.190 nan 0.000 0.456 593 A N -0.552 122.280 122.820 0.021 0.000 1.970 593 A HA -0.041 4.279 4.320 0.000 0.000 0.216 593 A C 2.208 179.764 177.584 -0.047 0.000 1.170 593 A CA 1.702 53.729 52.037 -0.017 0.000 0.645 593 A CB -0.721 18.267 19.000 -0.019 0.000 0.816 593 A HN 0.687 nan 8.150 nan 0.000 0.447 594 E N 0.171 120.344 120.200 -0.044 0.000 2.150 594 E HA -0.025 4.325 4.350 0.000 0.000 0.193 594 E C 1.879 178.415 176.600 -0.107 0.000 0.985 594 E CA 1.295 57.654 56.400 -0.068 0.000 0.814 594 E CB -0.746 28.916 29.700 -0.064 0.000 0.752 594 E HN 0.643 nan 8.360 nan 0.000 0.466 595 L N -0.497 120.655 121.223 -0.118 0.000 2.068 595 L HA -0.077 4.263 4.340 0.000 0.000 0.204 595 L C 2.665 179.452 176.870 -0.138 0.000 1.076 595 L CA 1.078 55.793 54.840 -0.209 0.000 0.753 595 L CB -0.167 41.744 42.059 -0.248 0.000 0.910 595 L HN 0.150 nan 8.230 nan 0.000 0.439 596 K N 0.033 120.325 120.400 -0.180 0.000 2.152 596 K HA -0.097 4.223 4.320 0.000 0.000 0.206 596 K C 1.877 178.237 176.600 -0.400 0.000 1.048 596 K CA 1.132 57.111 56.287 -0.513 0.000 0.933 596 K CB -0.306 31.990 32.500 -0.340 0.000 0.721 596 K HN 0.189 nan 8.250 nan 0.000 0.447 597 S N 0.598 116.182 115.700 -0.192 0.000 2.605 597 S HA 0.059 4.529 4.470 0.000 0.000 0.217 597 S C 0.610 175.171 174.600 -0.065 0.000 0.958 597 S CA 0.025 58.154 58.200 -0.118 0.000 0.919 597 S CB 0.249 63.401 63.200 -0.081 0.000 0.780 597 S HN 0.145 nan 8.310 nan 0.000 0.507 598 K N 1.452 121.824 120.400 -0.046 0.000 2.318 598 K HA 0.236 4.556 4.320 0.000 0.000 0.243 598 K C 0.742 177.390 176.600 0.081 0.000 1.047 598 K CA -0.046 56.253 56.287 0.020 0.000 0.937 598 K CB 0.288 32.807 32.500 0.032 0.000 1.225 598 K HN -0.186 nan 8.250 nan 0.000 0.506 599 D N 0.062 120.521 120.400 0.098 0.000 2.431 599 D HA -0.058 4.582 4.640 0.000 0.000 0.227 599 D C 0.543 176.906 176.300 0.104 0.000 1.030 599 D CA 0.423 54.480 54.000 0.094 0.000 0.897 599 D CB 0.461 41.301 40.800 0.066 0.000 1.058 599 D HN 0.534 nan 8.370 nan 0.000 0.500 600 E N 0.249 120.531 120.200 0.136 0.000 2.516 600 E HA -0.158 4.192 4.350 0.000 0.000 0.199 600 E C 1.359 177.974 176.600 0.025 0.000 1.069 600 E CA 0.280 56.714 56.400 0.057 0.000 0.876 600 E CB -0.273 29.486 29.700 0.099 0.000 0.843 600 E HN 0.457 nan 8.360 nan 0.000 0.530 601 Y N 2.092 122.406 120.300 0.024 0.000 2.266 601 Y HA 0.120 4.670 4.550 0.000 0.000 0.294 601 Y C 2.180 178.010 175.900 -0.117 0.000 1.127 601 Y CA 0.857 58.914 58.100 -0.072 0.000 1.140 601 Y CB 0.041 38.506 38.460 0.008 0.000 1.071 601 Y HN -0.199 nan 8.280 nan 0.000 0.525 602 R N 0.383 121.007 120.500 0.206 0.000 2.200 602 R HA -0.144 4.196 4.340 0.000 0.000 0.234 602 R C 2.203 178.460 176.300 -0.071 0.000 1.127 602 R CA 1.589 57.750 56.100 0.102 0.000 0.989 602 R CB -0.413 29.962 30.300 0.124 0.000 0.869 602 R HN 0.451 nan 8.270 nan 0.000 0.459 603 I N 0.685 121.187 120.570 -0.113 0.000 2.252 603 I HA -0.273 3.897 4.170 0.000 0.000 0.245 603 I C 1.969 177.954 176.117 -0.220 0.000 1.102 603 I CA 1.288 62.500 61.300 -0.147 0.000 1.385 603 I CB 0.024 37.927 38.000 -0.162 0.000 1.064 603 I HN 0.199 nan 8.210 nan 0.000 0.414 604 L N 0.252 121.262 121.223 -0.355 0.000 2.044 604 L HA -0.126 4.215 4.340 0.000 0.000 0.205 604 L C 2.587 179.268 176.870 -0.316 0.000 1.075 604 L CA 1.220 55.821 54.840 -0.398 0.000 0.747 604 L CB -0.677 41.017 42.059 -0.608 0.000 0.903 604 L HN 0.172 nan 8.230 nan 0.000 0.435 605 A N -0.303 122.290 122.820 -0.377 0.000 2.239 605 A HA -0.112 4.208 4.320 0.000 0.000 0.209 605 A C 1.196 178.708 177.584 -0.120 0.000 1.171 605 A CA 0.342 52.240 52.037 -0.231 0.000 0.768 605 A CB -0.405 18.479 19.000 -0.194 0.000 0.790 605 A HN 0.234 nan 8.150 nan 0.000 0.478 606 K N 0.922 121.251 120.400 -0.119 0.000 2.276 606 K HA 0.391 4.711 4.320 0.000 0.000 0.285 606 K C 0.790 177.340 176.600 -0.083 0.000 1.062 606 K CA -0.056 56.180 56.287 -0.085 0.000 0.918 606 K CB 0.408 32.869 32.500 -0.065 0.000 1.055 606 K HN 0.220 nan 8.250 nan 0.000 0.477 607 G N 2.308 111.048 108.800 -0.099 0.000 2.825 607 G HA2 -0.133 3.827 3.960 0.000 0.000 0.241 607 G HA3 -0.133 3.827 3.960 0.000 0.000 0.241 607 G C 0.102 174.972 174.900 -0.049 0.000 1.239 607 G CA -0.054 44.990 45.100 -0.093 0.000 0.859 607 G HN 0.832 nan 8.290 nan 0.000 0.598 608 Q N -0.967 118.829 119.800 -0.007 0.000 2.081 608 Q HA 0.266 4.606 4.340 0.000 0.000 0.220 608 Q C 0.572 176.649 176.000 0.128 0.000 0.775 608 Q CA 0.171 56.020 55.803 0.077 0.000 0.983 608 Q CB 1.128 29.887 28.738 0.035 0.000 1.188 608 Q HN 0.729 nan 8.270 nan 0.000 0.458 609 G N -0.608 108.239 108.800 0.078 0.000 2.672 609 G HA2 0.377 4.337 3.960 0.000 0.000 0.292 609 G HA3 0.377 4.337 3.960 0.000 0.000 0.292 609 G C 0.129 175.083 174.900 0.091 0.000 1.375 609 G CA -0.548 44.609 45.100 0.095 0.000 0.890 609 G HN 0.076 nan 8.290 nan 0.000 0.476 610 L N 0.021 121.319 121.223 0.124 0.000 1.955 610 L HA -0.142 4.198 4.340 0.000 0.000 0.213 610 L C 3.301 180.182 176.870 0.019 0.000 1.072 610 L CA 2.329 57.233 54.840 0.108 0.000 0.755 610 L CB -0.576 41.538 42.059 0.091 0.000 0.888 610 L HN 0.727 nan 8.230 nan 0.000 0.432 611 T N -2.105 112.455 114.554 0.011 0.000 2.635 611 T HA -0.276 4.074 4.350 0.000 0.000 0.267 611 T C 1.775 176.462 174.700 -0.021 0.000 1.040 611 T CA 2.066 64.163 62.100 -0.006 0.000 1.156 611 T CB -0.975 67.889 68.868 -0.006 0.000 0.863 611 T HN 0.537 nan 8.240 nan 0.000 0.430 612 T N -0.028 114.510 114.554 -0.027 0.000 3.007 612 T HA -0.105 4.245 4.350 0.000 0.000 0.270 612 T C 1.933 176.596 174.700 -0.061 0.000 1.107 612 T CA 1.454 63.532 62.100 -0.037 0.000 1.118 612 T CB -0.253 68.593 68.868 -0.036 0.000 0.889 612 T HN 0.566 nan 8.240 nan 0.000 0.506 613 Q N -0.208 119.537 119.800 -0.093 0.000 2.387 613 Q HA 0.304 4.644 4.340 0.000 0.000 0.212 613 Q C 1.756 177.690 176.000 -0.110 0.000 0.925 613 Q CA 0.081 55.796 55.803 -0.146 0.000 0.901 613 Q CB 0.069 28.623 28.738 -0.306 0.000 1.020 613 Q HN 0.530 nan 8.270 nan 0.000 0.545 614 L N 1.393 122.569 121.223 -0.079 0.000 2.762 614 L HA 0.055 4.395 4.340 0.000 0.000 0.250 614 L C 0.884 177.734 176.870 -0.033 0.000 1.160 614 L CA 0.388 55.200 54.840 -0.047 0.000 0.951 614 L CB 0.056 42.102 42.059 -0.022 0.000 1.148 614 L HN 0.343 nan 8.230 nan 0.000 0.424 615 L N -1.573 119.628 121.223 -0.037 0.000 3.679 615 L HA 0.232 4.572 4.340 0.000 0.000 0.342 615 L C 1.348 178.203 176.870 -0.025 0.000 1.170 615 L CA 0.171 54.996 54.840 -0.024 0.000 1.221 615 L CB 0.526 42.574 42.059 -0.018 0.000 1.654 615 L HN 0.243 nan 8.230 nan 0.000 0.628 616 G N 2.147 110.924 108.800 -0.038 0.000 2.283 616 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 616 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 616 G C 0.239 175.127 174.900 -0.020 0.000 1.029 616 G CA 0.189 45.269 45.100 -0.034 0.000 0.840 616 G HN 0.224 nan 8.290 nan 0.000 0.505 617 L N -0.463 120.748 121.223 -0.020 0.000 2.485 617 L HA 0.142 4.482 4.340 0.000 0.000 0.275 617 L C 1.452 178.320 176.870 -0.003 0.000 1.207 617 L CA -0.083 54.753 54.840 -0.007 0.000 0.855 617 L CB 0.554 42.610 42.059 -0.006 0.000 1.114 617 L HN 0.242 nan 8.230 nan 0.000 0.485 618 K N 2.749 123.155 120.400 0.010 0.000 2.319 618 K HA -0.047 4.273 4.320 0.000 0.000 0.277 618 K C 0.349 176.959 176.600 0.017 0.000 1.111 618 K CA -0.070 56.227 56.287 0.018 0.000 1.093 618 K CB 0.187 32.706 32.500 0.031 0.000 0.910 618 K HN 0.647 nan 8.250 nan 0.000 0.452 619 T N 2.363 116.918 114.554 0.001 0.000 2.785 619 T HA -0.065 4.285 4.350 0.000 0.000 0.341 619 T C 1.166 175.897 174.700 0.052 0.000 1.093 619 T CA 0.261 62.366 62.100 0.009 0.000 1.103 619 T CB 0.655 69.507 68.868 -0.025 0.000 1.011 619 T HN 0.684 nan 8.240 nan 0.000 0.549 620 S N 1.754 117.519 115.700 0.108 0.000 2.428 620 S HA -0.040 4.430 4.470 0.000 0.000 0.230 620 S C 2.467 177.230 174.600 0.271 0.000 1.014 620 S CA 1.016 59.329 58.200 0.188 0.000 0.957 620 S CB -0.236 63.104 63.200 0.233 0.000 0.784 620 S HN 0.732 nan 8.310 nan 0.000 0.499 621 S N 1.497 117.334 115.700 0.227 0.000 2.348 621 S HA -0.082 4.388 4.470 0.000 0.000 0.221 621 S C 2.072 176.651 174.600 -0.034 0.000 1.033 621 S CA 1.220 59.421 58.200 0.002 0.000 1.010 621 S CB -0.499 62.574 63.200 -0.212 0.000 0.891 621 S HN 0.332 nan 8.310 nan 0.000 0.442 622 V N 1.378 121.258 119.914 -0.057 0.000 2.255 622 V HA -0.182 3.938 4.120 0.000 0.000 0.247 622 V C 2.599 178.759 176.094 0.110 0.000 1.051 622 V CA 2.034 64.331 62.300 -0.004 0.000 1.018 622 V CB -0.938 30.862 31.823 -0.038 0.000 0.641 622 V HN 0.528 nan 8.190 nan 0.000 0.445 623 S N -0.849 114.903 115.700 0.087 0.000 2.387 623 S HA -0.258 4.212 4.470 0.000 0.000 0.230 623 S C 2.312 176.964 174.600 0.088 0.000 1.035 623 S CA 2.194 60.445 58.200 0.084 0.000 1.014 623 S CB -0.367 62.880 63.200 0.079 0.000 0.836 623 S HN 0.627 nan 8.310 nan 0.000 0.466 624 S N -0.179 115.596 115.700 0.124 0.000 2.345 624 S HA -0.074 4.396 4.470 0.000 0.000 0.219 624 S C 1.593 176.245 174.600 0.087 0.000 1.031 624 S CA 1.288 59.558 58.200 0.116 0.000 0.984 624 S CB -0.772 62.543 63.200 0.191 0.000 0.874 624 S HN 0.631 nan 8.310 nan 0.000 0.451 625 F N 2.579 122.503 119.950 -0.042 0.000 2.192 625 F HA -0.107 4.420 4.527 0.000 0.000 0.301 625 F C 2.050 177.871 175.800 0.036 0.000 1.079 625 F CA 2.078 60.067 58.000 -0.019 0.000 1.303 625 F CB -0.448 38.524 39.000 -0.045 0.000 1.024 625 F HN 0.370 nan 8.300 nan 0.000 0.494 626 E N 0.196 120.358 120.200 -0.065 0.000 2.072 626 E HA -0.153 4.197 4.350 0.000 0.000 0.190 626 E C 1.283 177.787 176.600 -0.161 0.000 0.982 626 E CA 0.577 56.889 56.400 -0.147 0.000 0.803 626 E CB -0.198 29.504 29.700 0.003 0.000 0.755 626 E HN 0.310 nan 8.360 nan 0.000 0.453 630 E N 1.903 122.020 120.200 -0.140 0.000 2.085 630 E HA -0.228 4.122 4.350 0.000 0.000 0.194 630 E C 1.846 178.396 176.600 -0.082 0.000 0.994 630 E CA 2.371 58.715 56.400 -0.093 0.000 0.801 630 E CB -0.066 29.586 29.700 -0.080 0.000 0.743 630 E HN 0.720 nan 8.360 nan 0.000 0.453 631 E N -1.041 119.103 120.200 -0.095 0.000 2.274 631 E HA -0.083 4.267 4.350 0.000 0.000 0.194 631 E C 1.733 178.289 176.600 -0.073 0.000 0.996 631 E CA 1.270 57.617 56.400 -0.089 0.000 0.840 631 E CB 0.087 29.717 29.700 -0.117 0.000 0.772 631 E HN 0.278 nan 8.360 nan 0.000 0.491 632 T N 0.622 115.132 114.554 -0.073 0.000 2.937 632 T HA -0.063 4.287 4.350 0.000 0.000 0.260 632 T C 1.816 176.491 174.700 -0.041 0.000 1.051 632 T CA 0.562 62.631 62.100 -0.051 0.000 1.141 632 T CB 0.024 68.862 68.868 -0.050 0.000 0.879 632 T HN 0.101 nan 8.240 nan 0.000 0.459 633 R N 1.151 121.621 120.500 -0.049 0.000 2.073 633 R HA -0.129 4.211 4.340 0.000 0.000 0.234 633 R C 2.407 178.689 176.300 -0.031 0.000 1.134 633 R CA 1.764 57.842 56.100 -0.038 0.000 0.952 633 R CB -0.166 30.108 30.300 -0.042 0.000 0.850 633 R HN 0.236 nan 8.270 nan 0.000 0.433 634 E N 0.098 120.276 120.200 -0.036 0.000 2.153 634 E HA -0.126 4.224 4.350 0.000 0.000 0.194 634 E C 1.758 178.343 176.600 -0.025 0.000 0.988 634 E CA 1.638 58.020 56.400 -0.031 0.000 0.811 634 E CB -0.250 29.428 29.700 -0.037 0.000 0.746 634 E HN 0.241 nan 8.360 nan 0.000 0.466 635 S N -1.128 114.556 115.700 -0.027 0.000 2.453 635 S HA 0.032 4.502 4.470 0.000 0.000 0.231 635 S C 1.710 176.305 174.600 -0.009 0.000 1.005 635 S CA 0.791 58.981 58.200 -0.018 0.000 0.949 635 S CB -0.198 62.991 63.200 -0.018 0.000 0.774 635 S HN 0.367 nan 8.310 nan 0.000 0.510 636 I N 0.264 120.827 120.570 -0.011 0.000 2.494 636 I HA 0.074 4.244 4.170 0.000 0.000 0.250 636 I C 1.203 177.317 176.117 -0.005 0.000 1.112 636 I CA 0.625 61.921 61.300 -0.006 0.000 1.438 636 I CB -0.038 37.957 38.000 -0.008 0.000 1.111 636 I HN 0.008 nan 8.210 nan 0.000 0.431 637 K N 1.597 121.992 120.400 -0.009 0.000 3.358 637 K HA 0.160 4.480 4.320 0.000 0.000 0.297 637 K C -0.412 176.185 176.600 -0.005 0.000 1.064 637 K CA -0.016 56.266 56.287 -0.007 0.000 1.144 637 K CB -0.049 32.444 32.500 -0.010 0.000 1.289 637 K HN 0.155 nan 8.250 nan 0.000 0.372 638 S N 0.000 115.699 115.700 -0.002 0.000 2.498 638 S HA 0.000 4.470 4.470 0.000 0.000 0.327 638 S CA 0.000 58.200 58.200 0.001 0.000 1.107 638 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 638 S HN 0.000 nan 8.310 nan 0.000 0.517