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_A 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 HRYTASTENF KNVKEKYQQX DATA SEQUENCE RGDALKTEIL ADFKDKLAEA TDEQSLKQIV AELKSKDEYR ILAKGQGLTT DATA SEQUENCE QLLGLKTSSV SSFEKXVEET RESIKSQE 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 0.000 177.304 177.300 0.007 0.000 1.155 313 P CA 0.000 63.104 63.100 0.007 0.000 0.800 313 P CB 0.000 31.705 31.700 0.008 0.000 0.726 314 L N 0.135 121.363 121.223 0.009 0.000 2.554 314 L HA 0.395 4.735 4.340 -0.000 0.000 0.225 314 L C 0.976 177.854 176.870 0.012 0.000 1.104 314 L CA 0.303 55.148 54.840 0.009 0.000 0.866 314 L CB -0.715 41.350 42.059 0.010 0.000 1.047 314 L HN 0.486 nan 8.230 nan 0.000 0.468 315 G N 1.369 110.177 108.800 0.012 0.000 2.927 315 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.302 315 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.302 315 G C 0.319 175.227 174.900 0.014 0.000 0.283 315 G CA 1.059 46.167 45.100 0.013 0.000 1.200 315 G HN 0.396 nan 8.290 nan 0.000 0.197 319 Y N 0.437 120.737 120.300 0.000 0.000 2.133 319 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 319 Y C 2.194 178.094 175.900 0.001 0.000 1.134 319 Y CA 2.396 60.496 58.100 0.001 0.000 1.133 319 Y CB -0.023 38.438 38.460 0.001 0.000 0.987 319 Y HN 0.321 nan 8.280 nan 0.000 0.502 320 S N 0.584 116.252 115.700 -0.054 0.000 2.359 320 S HA -0.253 4.217 4.470 -0.000 0.000 0.222 320 S C 1.365 175.886 174.600 -0.132 0.000 1.038 320 S CA 1.800 59.909 58.200 -0.151 0.000 1.051 320 S CB -0.612 62.567 63.200 -0.036 0.000 0.944 320 S HN 0.549 nan 8.310 nan 0.000 0.433 321 D N 1.486 121.852 120.400 -0.058 0.000 2.182 321 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 321 D C 1.987 178.254 176.300 -0.056 0.000 0.986 321 D CA 1.110 55.084 54.000 -0.043 0.000 0.847 321 D CB -0.369 40.423 40.800 -0.013 0.000 0.942 321 D HN 0.413 nan 8.370 nan 0.000 0.467 322 A N 0.733 123.512 122.820 -0.068 0.000 1.898 322 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 322 A C 2.042 179.564 177.584 -0.104 0.000 1.181 322 A CA 1.095 53.096 52.037 -0.060 0.000 0.620 322 A CB -0.156 18.830 19.000 -0.024 0.000 0.819 322 A HN 0.014 nan 8.150 nan 0.000 0.442 323 K N 0.314 120.597 120.400 -0.195 0.000 2.002 323 K HA 0.012 4.332 4.320 -0.000 0.000 0.209 323 K C 1.522 178.053 176.600 -0.115 0.000 1.048 323 K CA 0.873 57.043 56.287 -0.194 0.000 0.930 323 K CB -1.018 31.302 32.500 -0.300 0.000 0.714 323 K HN 0.475 nan 8.250 nan 0.000 0.438 327 D N 0.501 120.881 120.400 -0.034 0.000 2.197 327 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 327 D C 1.650 177.937 176.300 -0.021 0.000 0.963 327 D CA 1.156 55.139 54.000 -0.028 0.000 0.864 327 D CB 0.436 41.216 40.800 -0.033 0.000 1.009 327 D HN 0.106 nan 8.370 nan 0.000 0.479 328 E N 0.251 120.438 120.200 -0.021 0.000 2.265 328 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 328 E C 1.988 178.580 176.600 -0.013 0.000 0.996 328 E CA 0.268 56.658 56.400 -0.016 0.000 0.832 328 E CB -0.101 29.589 29.700 -0.016 0.000 0.756 328 E HN 0.220 nan 8.360 nan 0.000 0.491 329 V N 0.367 120.273 119.914 -0.013 0.000 2.951 329 V HA -0.006 4.114 4.120 -0.000 0.000 0.255 329 V C 2.030 178.119 176.094 -0.008 0.000 1.088 329 V CA 1.315 63.609 62.300 -0.010 0.000 1.109 329 V CB -0.075 31.743 31.823 -0.009 0.000 0.724 329 V HN 0.205 nan 8.190 nan 0.000 0.471 330 A N 0.056 122.870 122.820 -0.010 0.000 1.877 330 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 330 A C 2.133 179.713 177.584 -0.007 0.000 1.186 330 A CA 2.078 54.111 52.037 -0.008 0.000 0.620 330 A CB -0.611 18.383 19.000 -0.010 0.000 0.822 330 A HN 0.482 nan 8.150 nan 0.000 0.443 331 K N -0.261 120.135 120.400 -0.008 0.000 2.034 331 K HA -0.160 4.160 4.320 -0.000 0.000 0.214 331 K C 1.553 178.150 176.600 -0.005 0.000 1.051 331 K CA 1.740 58.023 56.287 -0.007 0.000 0.931 331 K CB -0.670 31.826 32.500 -0.008 0.000 0.715 331 K HN 0.424 nan 8.250 nan 0.000 0.446 332 I N 0.436 121.003 120.570 -0.005 0.000 2.208 332 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 332 I C 2.314 178.430 176.117 -0.002 0.000 1.097 332 I CA 1.300 62.598 61.300 -0.003 0.000 1.363 332 I CB -0.415 37.583 38.000 -0.004 0.000 1.051 332 I HN 0.153 nan 8.210 nan 0.000 0.413 333 R N 0.832 121.331 120.500 -0.002 0.000 2.105 333 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 333 R C 2.284 178.584 176.300 0.000 0.000 1.135 333 R CA 1.855 57.954 56.100 -0.000 0.000 0.967 333 R CB -0.337 29.963 30.300 -0.001 0.000 0.861 333 R HN 0.597 nan 8.270 nan 0.000 0.442 334 E N 0.215 120.414 120.200 -0.001 0.000 2.047 334 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 334 E C 1.805 178.405 176.600 0.000 0.000 0.987 334 E CA 1.095 57.495 56.400 -0.000 0.000 0.799 334 E CB -0.164 29.535 29.700 -0.001 0.000 0.752 334 E HN 0.318 nan 8.360 nan 0.000 0.449 335 L N 1.196 122.419 121.223 -0.001 0.000 2.187 335 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 335 L C 2.333 179.203 176.870 0.001 0.000 1.100 335 L CA 1.932 56.771 54.840 -0.001 0.000 0.765 335 L CB -0.697 41.361 42.059 -0.002 0.000 0.904 335 L HN 0.361 nan 8.230 nan 0.000 0.437 336 G N -1.144 107.657 108.800 0.002 0.000 2.439 336 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.212 336 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.212 336 G C 1.658 176.561 174.900 0.005 0.000 1.199 336 G CA 0.828 45.929 45.100 0.003 0.000 0.807 336 G HN 0.318 nan 8.290 nan 0.000 0.537 337 V N -0.988 118.929 119.914 0.006 0.000 2.469 337 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 337 V C 2.459 178.558 176.094 0.009 0.000 1.064 337 V CA 2.417 64.722 62.300 0.008 0.000 1.066 337 V CB -0.594 31.233 31.823 0.008 0.000 0.667 337 V HN 0.206 nan 8.190 nan 0.000 0.461 338 Q N 0.915 120.719 119.800 0.007 0.000 1.967 338 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 338 Q C 2.489 178.494 176.000 0.009 0.000 0.985 338 Q CA 2.404 58.211 55.803 0.006 0.000 0.839 338 Q CB -0.798 27.941 28.738 0.003 0.000 0.906 338 Q HN 0.671 nan 8.270 nan 0.000 0.423 339 R N 0.574 121.078 120.500 0.007 0.000 2.332 339 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 339 R C 1.774 178.081 176.300 0.012 0.000 1.160 339 R CA 0.883 56.988 56.100 0.008 0.000 1.020 339 R CB -0.446 29.857 30.300 0.005 0.000 0.859 339 R HN 0.143 nan 8.270 nan 0.000 0.478 340 V N -1.102 118.821 119.914 0.014 0.000 2.436 340 V HA -0.110 4.010 4.120 -0.000 0.000 0.240 340 V C 2.161 178.271 176.094 0.026 0.000 1.040 340 V CA 1.819 64.130 62.300 0.019 0.000 1.052 340 V CB -0.441 31.392 31.823 0.017 0.000 0.707 340 V HN 0.598 nan 8.190 nan 0.000 0.469 341 T N -1.744 112.826 114.554 0.027 0.000 2.929 341 T HA -0.179 4.171 4.350 -0.000 0.000 0.271 341 T C 2.014 176.741 174.700 0.044 0.000 1.085 341 T CA 0.930 63.053 62.100 0.038 0.000 1.125 341 T CB -0.230 68.657 68.868 0.033 0.000 0.874 341 T HN 0.163 nan 8.240 nan 0.000 0.494 342 R N 0.895 121.413 120.500 0.030 0.000 2.057 342 R HA 0.209 4.549 4.340 -0.000 0.000 0.229 342 R C 2.496 178.820 176.300 0.041 0.000 1.136 342 R CA 1.160 57.277 56.100 0.029 0.000 0.952 342 R CB -0.721 29.588 30.300 0.015 0.000 0.848 342 R HN 0.491 nan 8.270 nan 0.000 0.430 343 I N 0.409 121.000 120.570 0.034 0.000 2.361 343 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 343 I C 2.220 178.367 176.117 0.050 0.000 1.133 343 I CA 1.115 62.436 61.300 0.035 0.000 1.413 343 I CB -0.220 37.795 38.000 0.025 0.000 1.073 343 I HN 0.266 nan 8.210 nan 0.000 0.424 344 E N 1.187 121.421 120.200 0.056 0.000 2.015 344 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 344 E C 1.918 178.584 176.600 0.110 0.000 0.991 344 E CA 1.408 57.849 56.400 0.068 0.000 0.802 344 E CB 0.015 29.752 29.700 0.062 0.000 0.759 344 E HN 0.469 nan 8.360 nan 0.000 0.447 345 N N 0.053 118.840 118.700 0.145 0.000 2.120 345 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 345 N C 1.961 177.642 175.510 0.284 0.000 1.024 345 N CA 0.674 53.887 53.050 0.272 0.000 0.852 345 N CB -0.022 38.585 38.487 0.200 0.000 1.003 345 N HN 0.100 nan 8.380 nan 0.000 0.424 346 L N 0.894 122.216 121.223 0.165 0.000 2.046 346 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 346 L C 2.471 179.420 176.870 0.133 0.000 1.077 346 L CA 1.179 56.105 54.840 0.144 0.000 0.747 346 L CB -0.324 41.780 42.059 0.075 0.000 0.896 346 L HN 0.200 nan 8.230 nan 0.000 0.432 347 E N 0.408 120.666 120.200 0.098 0.000 2.160 347 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 347 E C 1.901 178.544 176.600 0.073 0.000 0.991 347 E CA 1.306 57.748 56.400 0.071 0.000 0.810 347 E CB -0.140 29.590 29.700 0.051 0.000 0.742 347 E HN 0.325 nan 8.360 nan 0.000 0.466 348 N N -0.144 118.606 118.700 0.083 0.000 2.109 348 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 348 N C 1.740 177.243 175.510 -0.012 0.000 1.034 348 N CA 1.571 54.618 53.050 -0.006 0.000 0.846 348 N CB -0.261 38.183 38.487 -0.073 0.000 1.010 348 N HN 0.224 nan 8.380 nan 0.000 0.425 349 A N 1.575 124.499 122.820 0.173 0.000 1.978 349 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 349 A C 2.175 179.913 177.584 0.257 0.000 1.170 349 A CA 1.532 53.754 52.037 0.309 0.000 0.636 349 A CB -0.644 18.684 19.000 0.546 0.000 0.810 349 A HN 0.477 nan 8.150 nan 0.000 0.448 350 K N -0.125 120.387 120.400 0.188 0.000 2.211 350 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 350 K C 1.796 178.528 176.600 0.219 0.000 1.047 350 K CA 1.523 57.912 56.287 0.171 0.000 0.935 350 K CB -0.101 32.452 32.500 0.088 0.000 0.728 350 K HN 0.488 nan 8.250 nan 0.000 0.452 351 K N 0.552 121.040 120.400 0.147 0.000 2.021 351 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 351 K C 2.247 178.935 176.600 0.146 0.000 1.047 351 K CA 0.913 57.273 56.287 0.121 0.000 0.943 351 K CB -0.314 32.211 32.500 0.042 0.000 0.725 351 K HN 0.137 nan 8.250 nan 0.000 0.439 352 L N -0.155 121.133 121.223 0.109 0.000 2.089 352 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 352 L C 2.449 179.444 176.870 0.209 0.000 1.079 352 L CA 1.514 56.418 54.840 0.107 0.000 0.758 352 L CB -0.468 41.637 42.059 0.077 0.000 0.891 352 L HN 0.349 nan 8.230 nan 0.000 0.433 353 W N 1.226 122.631 121.300 0.174 0.000 2.358 353 W HA -0.242 4.418 4.660 -0.000 0.000 0.303 353 W C 2.275 178.970 176.519 0.293 0.000 1.208 353 W CA 1.896 59.415 57.345 0.289 0.000 1.274 353 W CB -0.098 29.496 29.460 0.223 0.000 1.138 353 W HN 0.167 nan 8.180 nan 0.000 0.515 354 D N -0.605 120.053 120.400 0.431 0.000 2.144 354 D HA -0.217 4.423 4.640 -0.000 0.000 0.200 354 D C 1.784 178.105 176.300 0.035 0.000 0.978 354 D CA 1.846 55.999 54.000 0.255 0.000 0.833 354 D CB -0.513 40.453 40.800 0.276 0.000 0.961 354 D HN 0.285 nan 8.370 nan 0.000 0.470 355 N N -0.394 118.324 118.700 0.031 0.000 2.036 355 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 355 N C 1.790 177.238 175.510 -0.103 0.000 1.037 355 N CA 1.126 54.160 53.050 -0.027 0.000 0.855 355 N CB -0.144 38.329 38.487 -0.022 0.000 1.033 355 N HN 0.172 nan 8.380 nan 0.000 0.423 356 A N 1.184 123.903 122.820 -0.169 0.000 1.933 356 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 356 A C 1.985 179.325 177.584 -0.408 0.000 1.175 356 A CA 1.523 53.370 52.037 -0.316 0.000 0.628 356 A CB -0.617 18.096 19.000 -0.479 0.000 0.814 356 A HN 0.281 nan 8.150 nan 0.000 0.444 357 N N 0.072 118.511 118.700 -0.434 0.000 2.244 357 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 357 N C 1.214 176.603 175.510 -0.202 0.000 1.016 357 N CA 1.051 53.885 53.050 -0.360 0.000 0.866 357 N CB -0.340 37.899 38.487 -0.413 0.000 0.980 357 N HN 0.389 nan 8.380 nan 0.000 0.430 361 E N 1.756 121.848 120.200 -0.180 0.000 2.031 361 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 361 E C 0.962 177.502 176.600 -0.099 0.000 0.994 361 E CA 1.907 58.228 56.400 -0.132 0.000 0.800 361 E CB -0.031 29.618 29.700 -0.085 0.000 0.752 361 E HN 0.579 nan 8.360 nan 0.000 0.447 362 K N -0.696 119.662 120.400 -0.070 0.000 3.192 362 K HA 0.303 4.623 4.320 -0.000 0.000 0.269 362 K C 0.831 177.416 176.600 -0.025 0.000 1.270 362 K CA 0.433 56.698 56.287 -0.037 0.000 1.249 362 K CB -0.266 32.220 32.500 -0.023 0.000 1.528 362 K HN 0.174 nan 8.250 nan 0.000 0.360 363 G N 1.905 110.686 108.800 -0.032 0.000 2.327 363 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.297 363 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.297 363 G C -0.032 174.872 174.900 0.007 0.000 0.994 363 G CA 0.865 45.966 45.100 0.001 0.000 0.735 363 G HN 0.820 nan 8.290 nan 0.000 0.518 364 N N 0.526 119.223 118.700 -0.005 0.000 2.549 364 N HA 0.204 4.944 4.740 -0.000 0.000 0.267 364 N C 1.877 177.401 175.510 0.024 0.000 1.182 364 N CA -0.809 52.245 53.050 0.007 0.000 1.019 364 N CB -0.088 38.398 38.487 -0.001 0.000 1.380 364 N HN 0.126 nan 8.380 nan 0.000 0.505 365 I N 1.789 122.379 120.570 0.034 0.000 2.052 365 I HA -0.313 3.857 4.170 -0.000 0.000 0.235 365 I C 2.427 178.565 176.117 0.035 0.000 1.046 365 I CA 1.415 62.749 61.300 0.056 0.000 1.308 365 I CB -1.391 36.639 38.000 0.050 0.000 1.031 365 I HN 0.583 nan 8.210 nan 0.000 0.395 366 S N 0.291 116.009 115.700 0.029 0.000 2.520 366 S HA -0.101 4.369 4.470 -0.000 0.000 0.249 366 S C 1.789 176.392 174.600 0.005 0.000 0.983 366 S CA 1.059 59.281 58.200 0.036 0.000 0.958 366 S CB -0.934 62.301 63.200 0.058 0.000 0.750 366 S HN 0.576 nan 8.310 nan 0.000 0.527 367 G N 0.374 109.163 108.800 -0.019 0.000 2.662 367 G HA2 0.053 4.013 3.960 -0.000 0.000 0.207 367 G HA3 0.053 4.013 3.960 -0.000 0.000 0.207 367 G C 1.087 175.913 174.900 -0.123 0.000 1.154 367 G CA 0.237 45.309 45.100 -0.046 0.000 0.837 367 G HN 0.511 nan 8.290 nan 0.000 0.580 368 Y N 1.247 121.425 120.300 -0.204 0.000 2.193 368 Y HA -0.101 4.449 4.550 -0.000 0.000 0.285 368 Y C 2.303 177.986 175.900 -0.362 0.000 1.166 368 Y CA 1.037 58.947 58.100 -0.318 0.000 1.181 368 Y CB -0.264 37.987 38.460 -0.347 0.000 0.976 368 Y HN 0.075 nan 8.280 nan 0.000 0.520 369 L N 0.876 121.696 121.223 -0.671 0.000 1.989 369 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 369 L C 2.431 178.748 176.870 -0.922 0.000 1.071 369 L CA 2.495 56.785 54.840 -0.915 0.000 0.749 369 L CB -1.221 40.445 42.059 -0.654 0.000 0.890 369 L HN 0.309 nan 8.230 nan 0.000 0.431 370 K N 0.005 120.115 120.400 -0.483 0.000 2.097 370 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 370 K C 1.967 178.455 176.600 -0.187 0.000 1.050 370 K CA 1.484 57.679 56.287 -0.152 0.000 0.938 370 K CB -0.320 32.225 32.500 0.075 0.000 0.718 370 K HN 0.280 nan 8.250 nan 0.000 0.442 371 A N 0.509 123.164 122.820 -0.275 0.000 1.902 371 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 371 A C 2.360 179.783 177.584 -0.268 0.000 1.181 371 A CA 1.927 53.827 52.037 -0.230 0.000 0.623 371 A CB -1.010 17.849 19.000 -0.234 0.000 0.818 371 A HN 0.391 nan 8.150 nan 0.000 0.443 372 A N 0.110 122.623 122.820 -0.512 0.000 1.972 372 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 372 A C 1.929 179.401 177.584 -0.186 0.000 1.169 372 A CA 2.045 53.830 52.037 -0.420 0.000 0.635 372 A CB -0.701 17.818 19.000 -0.802 0.000 0.810 372 A HN 0.621 nan 8.150 nan 0.000 0.446 373 N N -0.278 118.301 118.700 -0.202 0.000 2.188 373 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 373 N C 1.721 177.257 175.510 0.043 0.000 1.018 373 N CA 1.468 54.508 53.050 -0.017 0.000 0.858 373 N CB -0.186 38.367 38.487 0.110 0.000 0.989 373 N HN 0.393 nan 8.380 nan 0.000 0.426 374 E N 0.332 120.541 120.200 0.015 0.000 2.038 374 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 374 E C 1.930 178.585 176.600 0.091 0.000 1.000 374 E CA 0.770 57.196 56.400 0.042 0.000 0.803 374 E CB -0.603 29.103 29.700 0.009 0.000 0.750 374 E HN 0.356 nan 8.360 nan 0.000 0.448 375 L N 0.923 122.207 121.223 0.102 0.000 1.956 375 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 375 L C 2.521 179.479 176.870 0.147 0.000 1.073 375 L CA 2.463 57.427 54.840 0.207 0.000 0.762 375 L CB -1.027 41.203 42.059 0.286 0.000 0.889 375 L HN 0.217 nan 8.230 nan 0.000 0.433 376 H N -0.119 118.857 119.070 -0.156 0.000 2.321 376 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 376 H C 2.240 177.430 175.328 -0.229 0.000 1.102 376 H CA 2.470 58.237 56.048 -0.468 0.000 1.266 376 H CB -0.073 29.411 29.762 -0.463 0.000 1.363 376 H HN 0.368 nan 8.280 nan 0.000 0.492 377 K N -0.895 119.449 120.400 -0.093 0.000 2.057 377 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 377 K C 0.951 177.534 176.600 -0.028 0.000 1.049 377 K CA 0.627 56.857 56.287 -0.095 0.000 0.931 377 K CB -0.281 32.225 32.500 0.010 0.000 0.714 377 K HN 0.127 nan 8.250 nan 0.000 0.440 381 E N 0.972 121.047 120.200 -0.209 0.000 2.274 381 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 381 E C 0.395 176.880 176.600 -0.192 0.000 0.996 381 E CA 0.878 57.183 56.400 -0.158 0.000 0.840 381 E CB 0.437 30.078 29.700 -0.098 0.000 0.772 381 E HN -0.026 nan 8.360 nan 0.000 0.491 382 K N 0.927 121.140 120.400 -0.313 0.000 2.498 382 K HA 0.112 4.432 4.320 -0.000 0.000 0.207 382 K C -0.304 176.186 176.600 -0.183 0.000 1.033 382 K CA -0.253 55.860 56.287 -0.290 0.000 1.138 382 K CB -0.216 31.974 32.500 -0.517 0.000 0.860 382 K HN 0.162 nan 8.250 nan 0.000 0.490 383 N N 1.569 120.191 118.700 -0.131 0.000 2.686 383 N HA -0.216 4.524 4.740 -0.000 0.000 0.261 383 N C -1.186 174.294 175.510 -0.051 0.000 1.001 383 N CA 0.392 53.400 53.050 -0.070 0.000 0.764 383 N CB -0.650 37.808 38.487 -0.049 0.000 0.898 383 N HN 0.238 nan 8.380 nan 0.000 0.544 384 L N 1.020 122.216 121.223 -0.044 0.000 2.365 384 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 384 L C 0.139 177.065 176.870 0.094 0.000 1.000 384 L CA -0.823 54.020 54.840 0.006 0.000 0.819 384 L CB 1.805 43.854 42.059 -0.016 0.000 1.284 384 L HN -0.048 nan 8.230 nan 0.000 0.418 385 K N 1.518 121.964 120.400 0.076 0.000 2.185 385 K HA 0.325 4.645 4.320 -0.000 0.000 0.240 385 K C 0.475 177.081 176.600 0.009 0.000 0.983 385 K CA -0.745 55.589 56.287 0.078 0.000 0.873 385 K CB 1.553 34.070 32.500 0.027 0.000 1.118 385 K HN 0.398 nan 8.250 nan 0.000 0.441 386 E N 0.840 120.958 120.200 -0.137 0.000 2.118 386 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 386 E C 0.835 177.351 176.600 -0.138 0.000 0.992 386 E CA 1.725 57.980 56.400 -0.242 0.000 0.804 386 E CB -0.071 29.395 29.700 -0.390 0.000 0.741 386 E HN 0.533 nan 8.360 nan 0.000 0.458 387 D N 0.377 120.719 120.400 -0.098 0.000 2.218 387 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 387 D C 1.246 177.512 176.300 -0.058 0.000 0.976 387 D CA 1.082 55.036 54.000 -0.075 0.000 0.853 387 D CB -0.011 40.756 40.800 -0.054 0.000 0.939 387 D HN 0.155 nan 8.370 nan 0.000 0.481 388 D N -0.021 120.357 120.400 -0.036 0.000 2.097 388 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 388 D C 2.010 178.294 176.300 -0.027 0.000 0.984 388 D CA 0.558 54.546 54.000 -0.020 0.000 0.826 388 D CB -0.172 40.630 40.800 0.004 0.000 0.973 388 D HN 0.191 nan 8.370 nan 0.000 0.460 389 L N 0.663 121.870 121.223 -0.028 0.000 2.341 389 L HA 0.039 4.379 4.340 -0.000 0.000 0.214 389 L C 2.299 179.087 176.870 -0.137 0.000 1.115 389 L CA 0.694 55.505 54.840 -0.048 0.000 0.820 389 L CB 0.014 42.075 42.059 0.004 0.000 0.944 389 L HN -0.166 nan 8.230 nan 0.000 0.452 390 R N 0.053 120.459 120.500 -0.156 0.000 2.083 390 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 390 R C -0.382 175.817 176.300 -0.168 0.000 1.137 390 R CA 2.049 58.029 56.100 -0.200 0.000 0.951 390 R CB -1.373 28.828 30.300 -0.165 0.000 0.851 390 R HN 0.339 nan 8.270 nan 0.000 0.434 391 P HA -0.162 nan 4.420 nan 0.000 0.216 391 P C 0.588 177.831 177.300 -0.095 0.000 1.150 391 P CA 1.218 64.264 63.100 -0.091 0.000 0.843 391 P CB -0.014 31.648 31.700 -0.063 0.000 0.787 392 E N -0.872 119.268 120.200 -0.100 0.000 2.347 392 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 392 E C 1.531 178.049 176.600 -0.136 0.000 1.008 392 E CA 0.746 57.093 56.400 -0.089 0.000 0.852 392 E CB -0.243 29.422 29.700 -0.059 0.000 0.783 392 E HN 0.377 nan 8.360 nan 0.000 0.505 393 L N 1.050 122.138 121.223 -0.224 0.000 2.628 393 L HA 0.066 4.406 4.340 -0.000 0.000 0.229 393 L C 1.924 178.652 176.870 -0.238 0.000 1.137 393 L CA 0.123 54.770 54.840 -0.323 0.000 0.909 393 L CB -0.200 41.470 42.059 -0.649 0.000 1.137 393 L HN -0.000 nan 8.230 nan 0.000 0.470 394 S N -1.359 114.248 115.700 -0.155 0.000 2.528 394 S HA -0.221 4.249 4.470 -0.000 0.000 0.244 394 S C 1.398 175.953 174.600 -0.075 0.000 0.982 394 S CA 1.417 59.553 58.200 -0.107 0.000 0.953 394 S CB -0.249 62.904 63.200 -0.079 0.000 0.754 394 S HN 0.537 nan 8.310 nan 0.000 0.529 395 D N 1.025 121.381 120.400 -0.074 0.000 2.240 395 D HA 0.065 4.705 4.640 -0.000 0.000 0.206 395 D C 0.804 177.094 176.300 -0.017 0.000 0.963 395 D CA 0.719 54.697 54.000 -0.036 0.000 0.863 395 D CB 0.159 40.944 40.800 -0.026 0.000 0.973 395 D HN 0.424 nan 8.370 nan 0.000 0.501 396 K N -0.737 119.641 120.400 -0.037 0.000 2.240 396 K HA 0.559 4.879 4.320 -0.000 0.000 0.237 396 K C -0.496 176.133 176.600 0.049 0.000 1.027 396 K CA -0.557 55.751 56.287 0.035 0.000 0.937 396 K CB 1.683 34.244 32.500 0.103 0.000 1.171 396 K HN -0.061 nan 8.250 nan 0.000 0.479 397 T N 0.188 114.830 114.554 0.146 0.000 2.894 397 T HA 0.423 4.773 4.350 -0.000 0.000 0.309 397 T C -0.555 174.280 174.700 0.225 0.000 1.208 397 T CA -0.758 61.436 62.100 0.156 0.000 1.016 397 T CB 1.151 70.082 68.868 0.105 0.000 1.192 397 T HN 0.349 nan 8.240 nan 0.000 0.491 398 I N 2.082 122.788 120.570 0.228 0.000 2.330 398 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 398 I C 0.587 176.814 176.117 0.184 0.000 1.001 398 I CA -0.636 60.755 61.300 0.152 0.000 1.193 398 I CB 1.455 39.408 38.000 -0.078 0.000 1.345 398 I HN 0.576 nan 8.210 nan 0.000 0.461 399 S N 7.719 123.469 115.700 0.084 0.000 2.558 399 S HA 0.022 4.492 4.470 -0.000 0.000 0.287 399 S C -1.532 173.135 174.600 0.112 0.000 1.321 399 S CA -0.613 57.623 58.200 0.061 0.000 1.048 399 S CB 0.502 63.686 63.200 -0.026 0.000 0.844 399 S HN 0.481 nan 8.310 nan 0.000 0.512 400 P HA -0.079 nan 4.420 nan 0.000 0.225 400 P C 1.394 178.691 177.300 -0.004 0.000 1.148 400 P CA 0.612 63.758 63.100 0.076 0.000 0.779 400 P CB 0.205 31.915 31.700 0.016 0.000 0.780 401 K N 0.145 120.470 120.400 -0.126 0.000 2.116 401 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 401 K C 2.019 178.397 176.600 -0.370 0.000 1.052 401 K CA 1.662 57.707 56.287 -0.404 0.000 0.952 401 K CB -1.003 31.239 32.500 -0.431 0.000 0.729 401 K HN 0.099 nan 8.250 nan 0.000 0.446 402 G N -0.352 108.332 108.800 -0.193 0.000 2.394 402 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 402 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 402 G C 1.352 176.154 174.900 -0.162 0.000 1.165 402 G CA 0.354 45.327 45.100 -0.211 0.000 0.784 402 G HN 0.269 nan 8.290 nan 0.000 0.535 403 Y N 1.411 121.663 120.300 -0.080 0.000 2.293 403 Y HA 0.065 4.615 4.550 -0.000 0.000 0.291 403 Y C 3.092 178.980 175.900 -0.019 0.000 1.137 403 Y CA 0.721 58.802 58.100 -0.032 0.000 1.202 403 Y CB -0.166 38.283 38.460 -0.018 0.000 0.990 403 Y HN 0.269 nan 8.280 nan 0.000 0.537 404 A N 0.550 123.435 122.820 0.108 0.000 1.859 404 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 404 A C 2.232 179.900 177.584 0.139 0.000 1.198 404 A CA 2.137 54.248 52.037 0.123 0.000 0.629 404 A CB -1.121 17.926 19.000 0.078 0.000 0.830 404 A HN 0.448 nan 8.150 nan 0.000 0.446 405 I N -1.014 119.585 120.570 0.048 0.000 2.127 405 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 405 I C 2.367 178.510 176.117 0.043 0.000 1.075 405 I CA 1.115 62.450 61.300 0.059 0.000 1.334 405 I CB -0.486 37.475 38.000 -0.065 0.000 1.040 405 I HN 0.236 nan 8.210 nan 0.000 0.405 406 L N 0.569 121.778 121.223 -0.024 0.000 2.064 406 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 406 L C 2.618 179.585 176.870 0.161 0.000 1.077 406 L CA 1.947 56.799 54.840 0.020 0.000 0.766 406 L CB -0.972 41.064 42.059 -0.039 0.000 0.890 406 L HN 0.360 nan 8.230 nan 0.000 0.435 407 Q N -1.744 118.166 119.800 0.182 0.000 2.083 407 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 407 Q C 2.251 178.426 176.000 0.292 0.000 0.969 407 Q CA 1.603 57.555 55.803 0.249 0.000 0.838 407 Q CB 0.086 28.940 28.738 0.194 0.000 0.900 407 Q HN 0.464 nan 8.270 nan 0.000 0.436 408 S N 0.892 116.716 115.700 0.207 0.000 2.382 408 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 408 S C 1.808 176.500 174.600 0.153 0.000 1.027 408 S CA 0.908 59.209 58.200 0.168 0.000 0.991 408 S CB -0.236 63.049 63.200 0.141 0.000 0.823 408 S HN 0.404 nan 8.310 nan 0.000 0.469 409 L N -0.313 121.007 121.223 0.162 0.000 1.994 409 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 409 L C 2.199 179.166 176.870 0.162 0.000 1.071 409 L CA 1.629 56.557 54.840 0.146 0.000 0.745 409 L CB -0.329 41.823 42.059 0.155 0.000 0.892 409 L HN 0.530 nan 8.230 nan 0.000 0.431 410 W N 0.571 121.921 121.300 0.083 0.000 2.325 410 W HA -0.191 4.469 4.660 -0.000 0.000 0.299 410 W C 2.102 178.667 176.519 0.078 0.000 1.215 410 W CA 2.035 59.430 57.345 0.083 0.000 1.244 410 W CB -0.662 28.847 29.460 0.082 0.000 1.140 410 W HN 0.176 nan 8.180 nan 0.000 0.523 411 G N 0.113 108.914 108.800 0.002 0.000 2.434 411 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 411 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 411 G C 1.653 176.441 174.900 -0.186 0.000 1.202 411 G CA 1.941 46.932 45.100 -0.182 0.000 0.788 411 G HN 0.503 nan 8.290 nan 0.000 0.539 412 A N 1.431 124.221 122.820 -0.049 0.000 1.859 412 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 412 A C 2.884 180.465 177.584 -0.006 0.000 1.209 412 A CA 3.184 55.213 52.037 -0.013 0.000 0.639 412 A CB -1.251 17.762 19.000 0.022 0.000 0.835 412 A HN 1.072 nan 8.150 nan 0.000 0.450 413 A N -1.011 121.802 122.820 -0.013 0.000 1.884 413 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 413 A C 2.527 180.045 177.584 -0.110 0.000 1.197 413 A CA 2.774 54.812 52.037 0.003 0.000 0.637 413 A CB -1.300 17.698 19.000 -0.003 0.000 0.827 413 A HN 0.712 nan 8.150 nan 0.000 0.450 414 S N -0.564 114.935 115.700 -0.335 0.000 2.374 414 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 414 S C 1.711 176.178 174.600 -0.222 0.000 1.037 414 S CA 1.886 59.836 58.200 -0.416 0.000 1.024 414 S CB -0.574 62.091 63.200 -0.892 0.000 0.861 414 S HN 0.624 nan 8.310 nan 0.000 0.456 415 D N -0.383 119.924 120.400 -0.156 0.000 2.091 415 D HA -0.078 4.562 4.640 -0.000 0.000 0.199 415 D C 1.732 178.054 176.300 0.037 0.000 0.980 415 D CA 1.136 55.102 54.000 -0.057 0.000 0.831 415 D CB -0.770 40.009 40.800 -0.036 0.000 0.987 415 D HN 0.520 nan 8.370 nan 0.000 0.460 416 Y N 2.138 122.396 120.300 -0.071 0.000 2.283 416 Y HA -0.238 4.312 4.550 -0.000 0.000 0.285 416 Y C 2.409 178.288 175.900 -0.035 0.000 1.176 416 Y CA 0.910 58.987 58.100 -0.039 0.000 1.229 416 Y CB -0.598 37.848 38.460 -0.024 0.000 0.975 416 Y HN -0.161 nan 8.280 nan 0.000 0.537 417 S N -0.358 115.270 115.700 -0.120 0.000 2.345 417 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 417 S C 2.284 176.803 174.600 -0.135 0.000 1.031 417 S CA 1.375 59.455 58.200 -0.200 0.000 0.996 417 S CB -0.278 62.841 63.200 -0.136 0.000 0.882 417 S HN 0.573 nan 8.310 nan 0.000 0.445 418 R N 0.139 120.592 120.500 -0.079 0.000 2.092 418 R HA 0.029 4.369 4.340 -0.000 0.000 0.231 418 R C 2.387 178.666 176.300 -0.036 0.000 1.119 418 R CA 1.194 57.263 56.100 -0.052 0.000 0.970 418 R CB -0.403 29.873 30.300 -0.039 0.000 0.864 418 R HN 0.450 nan 8.270 nan 0.000 0.440 419 A N 0.362 123.177 122.820 -0.008 0.000 1.968 419 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 419 A C 2.206 179.795 177.584 0.008 0.000 1.169 419 A CA 1.327 53.378 52.037 0.023 0.000 0.638 419 A CB -0.452 18.598 19.000 0.083 0.000 0.812 419 A HN 0.432 nan 8.150 nan 0.000 0.446 420 A N -0.165 122.629 122.820 -0.043 0.000 2.070 420 A HA 0.330 4.650 4.320 -0.000 0.000 0.220 420 A C 1.550 179.090 177.584 -0.073 0.000 1.159 420 A CA 1.097 53.082 52.037 -0.086 0.000 0.656 420 A CB -0.781 18.035 19.000 -0.306 0.000 0.800 420 A HN 1.078 nan 8.150 nan 0.000 0.453 421 A N 1.027 123.805 122.820 -0.069 0.000 2.805 421 A HA 0.500 4.820 4.320 -0.000 0.000 0.301 421 A C 0.362 177.914 177.584 -0.053 0.000 1.557 421 A CA 0.008 52.010 52.037 -0.059 0.000 1.254 421 A CB -0.712 18.257 19.000 -0.052 0.000 1.114 421 A HN 0.269 nan 8.150 nan 0.000 0.553 422 T N 1.726 116.240 114.554 -0.066 0.000 2.944 422 T HA 0.362 4.712 4.350 -0.000 0.000 0.284 422 T C 1.500 176.140 174.700 -0.100 0.000 1.010 422 T CA -0.617 61.434 62.100 -0.083 0.000 1.025 422 T CB 1.133 69.935 68.868 -0.109 0.000 1.079 422 T HN 0.395 nan 8.240 nan 0.000 0.516 423 L N 0.807 121.967 121.223 -0.105 0.000 2.265 423 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 423 L C 2.560 179.338 176.870 -0.152 0.000 1.117 423 L CA 1.061 55.839 54.840 -0.104 0.000 0.782 423 L CB -0.640 41.366 42.059 -0.088 0.000 0.914 423 L HN 0.798 nan 8.230 nan 0.000 0.441 424 T N -0.757 113.652 114.554 -0.243 0.000 2.639 424 T HA -0.123 4.227 4.350 -0.000 0.000 0.261 424 T C 0.570 175.073 174.700 -0.329 0.000 1.053 424 T CA 1.128 62.970 62.100 -0.429 0.000 1.158 424 T CB -0.080 68.352 68.868 -0.727 0.000 0.863 424 T HN 0.347 nan 8.240 nan 0.000 0.413 425 E N 0.717 120.776 120.200 -0.234 0.000 2.308 425 E HA 0.511 4.861 4.350 -0.000 0.000 0.275 425 E C -0.790 175.771 176.600 -0.064 0.000 0.890 425 E CA -0.742 55.607 56.400 -0.085 0.000 0.754 425 E CB 1.719 31.422 29.700 0.005 0.000 1.207 425 E HN 0.098 nan 8.360 nan 0.000 0.426 426 S N 1.468 117.147 115.700 -0.035 0.000 2.949 426 S HA 0.201 4.671 4.470 -0.000 0.000 0.246 426 S C 0.437 175.022 174.600 -0.025 0.000 0.899 426 S CA 0.189 58.366 58.200 -0.038 0.000 1.091 426 S CB -0.225 62.950 63.200 -0.042 0.000 1.199 426 S HN 0.750 nan 8.310 nan 0.000 0.507 427 T N -1.768 112.780 114.554 -0.011 0.000 3.330 427 T HA 0.225 4.575 4.350 -0.000 0.000 0.240 427 T C 1.553 176.250 174.700 -0.006 0.000 0.988 427 T CA 0.903 63.000 62.100 -0.005 0.000 1.253 427 T CB -0.787 68.085 68.868 0.008 0.000 1.163 427 T HN 0.057 nan 8.240 nan 0.000 0.382 428 V N 2.325 122.244 119.914 0.008 0.000 2.261 428 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 428 V C 2.812 178.900 176.094 -0.011 0.000 1.047 428 V CA 2.608 64.913 62.300 0.008 0.000 1.015 428 V CB -0.887 30.952 31.823 0.026 0.000 0.642 428 V HN 0.672 nan 8.190 nan 0.000 0.446 429 E N 0.360 120.549 120.200 -0.017 0.000 2.023 429 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 429 E C -0.087 176.432 176.600 -0.135 0.000 1.003 429 E CA 1.888 58.252 56.400 -0.059 0.000 0.809 429 E CB -0.896 28.774 29.700 -0.050 0.000 0.755 429 E HN 0.476 nan 8.360 nan 0.000 0.449 430 P HA -0.120 nan 4.420 nan 0.000 0.215 430 P C 1.283 178.523 177.300 -0.100 0.000 1.153 430 P CA 1.952 64.959 63.100 -0.155 0.000 0.853 430 P CB -0.328 31.309 31.700 -0.105 0.000 0.788 431 G N -0.489 108.278 108.800 -0.055 0.000 2.442 431 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 431 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 431 G C 1.486 176.380 174.900 -0.011 0.000 1.141 431 G CA 0.601 45.688 45.100 -0.022 0.000 0.763 431 G HN 0.234 nan 8.290 nan 0.000 0.554 432 L N -0.043 121.168 121.223 -0.021 0.000 2.068 432 L HA -0.006 4.334 4.340 -0.000 0.000 0.204 432 L C 2.992 179.873 176.870 0.017 0.000 1.076 432 L CA 0.234 55.078 54.840 0.007 0.000 0.753 432 L CB -0.373 41.690 42.059 0.006 0.000 0.910 432 L HN 0.070 nan 8.230 nan 0.000 0.439 433 V N -0.865 119.018 119.914 -0.053 0.000 2.380 433 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 433 V C 2.602 178.698 176.094 0.004 0.000 1.063 433 V CA 2.074 64.346 62.300 -0.046 0.000 1.055 433 V CB -0.493 31.171 31.823 -0.264 0.000 0.657 433 V HN 0.361 nan 8.190 nan 0.000 0.455 434 S N -0.517 115.174 115.700 -0.015 0.000 2.368 434 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 434 S C 2.275 176.909 174.600 0.056 0.000 1.029 434 S CA 1.223 59.434 58.200 0.018 0.000 0.988 434 S CB -0.467 62.739 63.200 0.011 0.000 0.838 434 S HN 0.658 nan 8.310 nan 0.000 0.462 435 A N 1.259 124.116 122.820 0.061 0.000 1.896 435 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 435 A C 2.311 179.956 177.584 0.102 0.000 1.206 435 A CA 2.186 54.275 52.037 0.087 0.000 0.647 435 A CB -1.222 17.834 19.000 0.094 0.000 0.828 435 A HN 0.362 nan 8.150 nan 0.000 0.455 436 V N 0.372 120.363 119.914 0.128 0.000 2.237 436 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 436 V C 2.387 178.523 176.094 0.071 0.000 1.046 436 V CA 2.333 64.703 62.300 0.116 0.000 1.007 436 V CB -1.160 30.764 31.823 0.168 0.000 0.638 436 V HN 0.829 nan 8.190 nan 0.000 0.445 437 N N 0.027 118.781 118.700 0.090 0.000 2.037 437 N HA -0.236 4.504 4.740 -0.000 0.000 0.196 437 N C 1.371 176.973 175.510 0.154 0.000 1.034 437 N CA 1.296 54.422 53.050 0.125 0.000 0.861 437 N CB -0.079 38.463 38.487 0.091 0.000 1.039 437 N HN 0.440 nan 8.380 nan 0.000 0.427 441 A N 1.444 124.414 122.820 0.249 0.000 1.978 441 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 441 A C 1.787 179.497 177.584 0.210 0.000 1.170 441 A CA 1.925 54.090 52.037 0.213 0.000 0.636 441 A CB -1.186 17.913 19.000 0.165 0.000 0.810 441 A HN 0.817 nan 8.150 nan 0.000 0.448 442 F N 0.146 120.145 119.950 0.082 0.000 2.065 442 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 442 F C 1.065 176.978 175.800 0.189 0.000 1.112 442 F CA 1.195 59.245 58.000 0.084 0.000 1.212 442 F CB -0.693 38.278 39.000 -0.048 0.000 0.975 442 F HN 0.287 nan 8.300 nan 0.000 0.476 446 C N 1.076 120.233 119.300 -0.238 0.000 2.522 446 C HA 0.129 4.589 4.460 -0.000 0.000 0.271 446 C C 2.127 176.908 174.990 -0.349 0.000 1.425 446 C CA 0.640 59.498 59.018 -0.267 0.000 1.751 446 C CB -0.082 27.579 27.740 -0.131 0.000 1.775 446 C HN 0.145 nan 8.230 nan 0.000 0.557 447 K N -0.350 119.885 120.400 -0.275 0.000 2.418 447 K HA 0.199 4.519 4.320 -0.000 0.000 0.208 447 K C 0.515 177.037 176.600 -0.129 0.000 1.261 447 K CA -0.021 56.098 56.287 -0.280 0.000 0.874 447 K CB -0.666 31.695 32.500 -0.232 0.000 1.451 447 K HN 0.200 nan 8.250 nan 0.000 0.466 448 L N 4.702 125.899 121.223 -0.044 0.000 2.562 448 L HA 0.106 4.446 4.340 -0.000 0.000 0.271 448 L C -0.501 176.343 176.870 -0.043 0.000 1.167 448 L CA 0.675 55.524 54.840 0.015 0.000 0.917 448 L CB -0.014 42.106 42.059 0.101 0.000 1.187 448 L HN 0.242 nan 8.230 nan 0.000 0.482 449 S N 7.009 122.680 115.700 -0.049 0.000 2.549 449 S HA 0.211 4.681 4.470 -0.000 0.000 0.283 449 S C -1.242 173.327 174.600 -0.051 0.000 1.320 449 S CA -0.993 57.171 58.200 -0.059 0.000 1.058 449 S CB 0.471 63.637 63.200 -0.056 0.000 0.882 449 S HN 0.659 nan 8.310 nan 0.000 0.498 450 P HA -0.236 nan 4.420 nan 0.000 0.219 450 P C 0.624 177.897 177.300 -0.044 0.000 1.145 450 P CA 1.827 64.898 63.100 -0.049 0.000 0.813 450 P CB -0.238 31.433 31.700 -0.048 0.000 0.771 451 N N -1.717 116.957 118.700 -0.043 0.000 2.356 451 N HA -0.009 4.731 4.740 -0.000 0.000 0.178 451 N C 0.765 176.248 175.510 -0.045 0.000 1.075 451 N CA -0.005 53.020 53.050 -0.040 0.000 0.889 451 N CB -0.289 38.176 38.487 -0.037 0.000 0.999 451 N HN 0.111 nan 8.380 nan 0.000 0.464 452 E N 0.013 120.183 120.200 -0.049 0.000 2.314 452 E HA 0.283 4.633 4.350 -0.000 0.000 0.262 452 E C -0.626 175.935 176.600 -0.065 0.000 1.093 452 E CA -0.635 55.730 56.400 -0.057 0.000 0.908 452 E CB 1.076 30.741 29.700 -0.058 0.000 1.091 452 E HN 0.066 nan 8.360 nan 0.000 0.425 453 R N -0.267 120.181 120.500 -0.086 0.000 2.873 453 R HA 0.495 4.835 4.340 -0.000 0.000 0.264 453 R C -1.269 174.935 176.300 -0.161 0.000 1.026 453 R CA -0.490 55.550 56.100 -0.101 0.000 1.002 453 R CB 1.536 31.779 30.300 -0.094 0.000 1.174 453 R HN 0.555 nan 8.270 nan 0.000 0.488 454 A N 0.710 123.429 122.820 -0.168 0.000 2.425 454 A HA 0.333 4.653 4.320 -0.000 0.000 0.249 454 A C -0.349 177.011 177.584 -0.374 0.000 1.084 454 A CA 0.197 52.033 52.037 -0.334 0.000 0.781 454 A CB -0.038 18.916 19.000 -0.077 0.000 1.019 454 A HN 0.743 nan 8.150 nan 0.000 0.490 455 T N 1.550 115.734 114.554 -0.616 0.000 3.253 455 T HA 0.580 4.930 4.350 -0.000 0.000 0.391 455 T C -2.719 171.835 174.700 -0.243 0.000 1.527 455 T CA -1.521 60.373 62.100 -0.344 0.000 1.268 455 T CB 0.406 69.100 68.868 -0.291 0.000 1.126 455 T HN 0.389 nan 8.240 nan 0.000 0.620 456 P HA 0.340 nan 4.420 nan 0.000 0.276 456 P C -0.468 176.847 177.300 0.026 0.000 1.261 456 P CA -0.546 62.566 63.100 0.020 0.000 0.800 456 P CB 0.576 32.316 31.700 0.066 0.000 1.066 457 D N 0.761 121.202 120.400 0.069 0.000 2.479 457 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 457 D C -1.646 174.723 176.300 0.114 0.000 1.131 457 D CA -2.058 51.993 54.000 0.084 0.000 0.916 457 D CB 0.323 41.185 40.800 0.102 0.000 1.022 457 D HN 0.035 nan 8.370 nan 0.000 0.515 458 P HA -0.132 nan 4.420 nan 0.000 0.219 458 P C 0.963 178.309 177.300 0.077 0.000 1.144 458 P CA 0.701 63.842 63.100 0.068 0.000 0.806 458 P CB 0.508 32.233 31.700 0.042 0.000 0.771 459 D N -1.541 118.913 120.400 0.090 0.000 2.091 459 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 459 D C 0.581 176.945 176.300 0.107 0.000 0.980 459 D CA 0.380 54.430 54.000 0.084 0.000 0.831 459 D CB -0.388 40.464 40.800 0.086 0.000 0.987 459 D HN 0.063 nan 8.370 nan 0.000 0.460 460 F N 0.888 120.848 119.950 0.017 0.000 2.506 460 F HA 0.226 4.753 4.527 -0.000 0.000 0.351 460 F C 0.139 175.951 175.800 0.020 0.000 1.136 460 F CA 0.047 58.057 58.000 0.017 0.000 1.298 460 F CB 0.565 39.576 39.000 0.019 0.000 1.145 460 F HN -0.306 nan 8.300 nan 0.000 0.593 461 K N 4.106 124.179 120.400 -0.544 0.000 2.579 461 K HA 0.440 4.760 4.320 -0.000 0.000 0.257 461 K C -2.044 174.309 176.600 -0.412 0.000 0.950 461 K CA -0.556 55.585 56.287 -0.243 0.000 0.862 461 K CB 0.984 33.420 32.500 -0.107 0.000 1.317 461 K HN 0.379 nan 8.250 nan 0.000 0.436 462 V N 1.778 121.602 119.914 -0.150 0.000 2.997 462 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 462 V C 0.914 176.975 176.094 -0.056 0.000 1.066 462 V CA -0.528 61.713 62.300 -0.098 0.000 1.039 462 V CB 1.653 33.519 31.823 0.072 0.000 1.081 462 V HN 0.839 nan 8.190 nan 0.000 0.467 463 G N 0.085 108.856 108.800 -0.047 0.000 2.355 463 G HA2 0.252 4.212 3.960 -0.000 0.000 0.276 463 G HA3 0.252 4.212 3.960 -0.000 0.000 0.276 463 G C 0.562 175.453 174.900 -0.015 0.000 1.198 463 G CA -0.306 44.773 45.100 -0.035 0.000 0.876 463 G HN 0.854 nan 8.290 nan 0.000 0.478 464 K N 1.590 121.982 120.400 -0.013 0.000 2.113 464 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 464 K C 2.740 179.326 176.600 -0.023 0.000 1.047 464 K CA 2.005 58.286 56.287 -0.009 0.000 0.928 464 K CB -0.001 32.493 32.500 -0.011 0.000 0.716 464 K HN 0.605 nan 8.250 nan 0.000 0.446 465 S N 0.611 116.292 115.700 -0.030 0.000 2.368 465 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 465 S C 1.819 176.399 174.600 -0.034 0.000 1.030 465 S CA 1.099 59.275 58.200 -0.040 0.000 0.999 465 S CB -0.251 62.926 63.200 -0.038 0.000 0.844 465 S HN 0.291 nan 8.310 nan 0.000 0.459 466 K N 0.711 121.098 120.400 -0.021 0.000 2.097 466 K HA 0.116 4.436 4.320 -0.000 0.000 0.206 466 K C 2.111 178.712 176.600 0.001 0.000 1.049 466 K CA 1.374 57.655 56.287 -0.010 0.000 0.933 466 K CB -0.351 32.147 32.500 -0.003 0.000 0.717 466 K HN 0.419 nan 8.250 nan 0.000 0.442 467 I N 1.015 121.589 120.570 0.006 0.000 2.233 467 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 467 I C 2.187 178.307 176.117 0.006 0.000 1.093 467 I CA 0.938 62.250 61.300 0.021 0.000 1.380 467 I CB -0.073 37.948 38.000 0.036 0.000 1.067 467 I HN 0.152 nan 8.210 nan 0.000 0.413 468 L N -0.089 121.115 121.223 -0.032 0.000 1.989 468 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 468 L C 2.631 179.457 176.870 -0.073 0.000 1.071 468 L CA 1.397 56.183 54.840 -0.090 0.000 0.749 468 L CB -0.735 41.225 42.059 -0.165 0.000 0.890 468 L HN 0.098 nan 8.230 nan 0.000 0.431 469 V N 0.414 120.295 119.914 -0.054 0.000 2.278 469 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 469 V C 2.641 178.741 176.094 0.010 0.000 1.062 469 V CA 2.221 64.503 62.300 -0.030 0.000 1.038 469 V CB -1.511 30.300 31.823 -0.021 0.000 0.646 469 V HN 0.639 nan 8.190 nan 0.000 0.447 470 G N -0.310 108.504 108.800 0.024 0.000 2.476 470 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 470 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 470 G C 0.861 175.820 174.900 0.100 0.000 1.164 470 G CA 0.778 45.911 45.100 0.055 0.000 0.768 470 G HN 0.469 nan 8.290 nan 0.000 0.560 474 F N 1.762 121.721 119.950 0.014 0.000 2.051 474 F HA 0.011 4.538 4.527 -0.000 0.000 0.296 474 F C 1.753 177.564 175.800 0.018 0.000 1.122 474 F CA 2.222 60.225 58.000 0.005 0.000 1.201 474 F CB -0.458 38.538 39.000 -0.006 0.000 0.978 474 F HN 0.204 nan 8.300 nan 0.000 0.472 475 I N 0.548 121.051 120.570 -0.112 0.000 2.236 475 I HA -0.387 3.783 4.170 -0.000 0.000 0.249 475 I C 2.621 178.629 176.117 -0.181 0.000 1.102 475 I CA 1.877 63.058 61.300 -0.198 0.000 1.365 475 I CB -0.650 37.371 38.000 0.035 0.000 1.051 475 I HN 0.237 nan 8.210 nan 0.000 0.420 476 K N 0.881 121.230 120.400 -0.084 0.000 2.025 476 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 476 K C 1.517 178.058 176.600 -0.099 0.000 1.049 476 K CA 1.904 58.160 56.287 -0.053 0.000 0.933 476 K CB -0.076 32.422 32.500 -0.002 0.000 0.714 476 K HN 0.167 nan 8.250 nan 0.000 0.438 477 D N 0.221 120.544 120.400 -0.128 0.000 2.350 477 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 477 D C 1.475 177.665 176.300 -0.184 0.000 0.968 477 D CA 0.949 54.877 54.000 -0.121 0.000 0.894 477 D CB 0.434 41.196 40.800 -0.065 0.000 0.909 477 D HN 0.276 nan 8.370 nan 0.000 0.520 478 V N -3.561 116.164 119.914 -0.315 0.000 3.604 478 V HA 0.510 4.630 4.120 -0.000 0.000 0.277 478 V C 0.924 176.903 176.094 -0.191 0.000 1.399 478 V CA -0.081 62.040 62.300 -0.297 0.000 1.034 478 V CB -0.109 31.399 31.823 -0.524 0.000 0.824 478 V HN 0.000 nan 8.190 nan 0.000 0.439 479 A N 1.248 123.971 122.820 -0.162 0.000 2.346 479 A HA 0.443 4.763 4.320 -0.000 0.000 0.252 479 A C 0.032 177.581 177.584 -0.058 0.000 1.089 479 A CA 0.224 52.208 52.037 -0.090 0.000 0.797 479 A CB 0.175 19.139 19.000 -0.060 0.000 1.047 479 A HN 0.503 nan 8.150 nan 0.000 0.494 480 D N -0.364 120.015 120.400 -0.035 0.000 2.264 480 D HA 0.330 4.970 4.640 -0.000 0.000 0.249 480 D C -2.070 174.223 176.300 -0.012 0.000 1.070 480 D CA -1.830 52.156 54.000 -0.023 0.000 0.912 480 D CB 1.328 42.117 40.800 -0.018 0.000 1.193 480 D HN 0.061 nan 8.370 nan 0.000 0.427 481 P HA 0.043 nan 4.420 nan 0.000 0.242 481 P C 0.010 177.312 177.300 0.002 0.000 1.198 481 P CA 0.946 64.046 63.100 -0.001 0.000 0.756 481 P CB 0.202 31.899 31.700 -0.005 0.000 0.911 482 T N -6.278 108.275 114.554 -0.001 0.000 3.144 482 T HA 0.127 4.477 4.350 -0.000 0.000 0.290 482 T C 0.545 175.245 174.700 -0.000 0.000 0.966 482 T CA -0.263 61.835 62.100 -0.002 0.000 0.907 482 T CB -0.166 68.697 68.868 -0.008 0.000 1.152 482 T HN -0.078 nan 8.240 nan 0.000 0.532 483 S N 2.113 117.815 115.700 0.004 0.000 2.481 483 S HA 0.378 4.848 4.470 -0.000 0.000 0.276 483 S C -0.432 174.181 174.600 0.022 0.000 1.247 483 S CA -0.360 57.845 58.200 0.008 0.000 1.053 483 S CB 0.017 63.219 63.200 0.004 0.000 0.925 483 S HN 0.334 nan 8.310 nan 0.000 0.491 484 K N 4.569 124.982 120.400 0.022 0.000 2.324 484 K HA 0.511 4.831 4.320 -0.000 0.000 0.253 484 K C -0.936 175.699 176.600 0.058 0.000 0.932 484 K CA -0.601 55.707 56.287 0.034 0.000 0.799 484 K CB 1.819 34.319 32.500 -0.000 0.000 1.154 484 K HN 0.559 nan 8.250 nan 0.000 0.425 485 I N 2.929 123.559 120.570 0.099 0.000 2.354 485 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 485 I C -0.309 175.948 176.117 0.233 0.000 0.989 485 I CA -0.381 61.004 61.300 0.143 0.000 1.188 485 I CB 0.666 38.752 38.000 0.143 0.000 1.342 485 I HN 0.746 nan 8.210 nan 0.000 0.457 489 N N 1.341 120.136 118.700 0.160 0.000 2.416 489 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 489 N C 0.662 176.248 175.510 0.126 0.000 1.195 489 N CA 0.686 53.801 53.050 0.109 0.000 0.943 489 N CB 0.815 39.364 38.487 0.104 0.000 1.115 489 N HN 0.526 nan 8.380 nan 0.000 0.481 490 T N 4.036 118.646 114.554 0.094 0.000 2.624 490 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 490 T C 1.586 176.340 174.700 0.091 0.000 1.050 490 T CA 1.379 63.534 62.100 0.091 0.000 1.163 490 T CB -0.021 68.880 68.868 0.056 0.000 0.861 490 T HN 0.531 nan 8.240 nan 0.000 0.443 491 K N 1.145 121.586 120.400 0.068 0.000 2.032 491 K HA -0.164 4.156 4.320 -0.000 0.000 0.218 491 K C 2.653 179.308 176.600 0.092 0.000 1.054 491 K CA 1.797 58.120 56.287 0.061 0.000 0.941 491 K CB -1.090 31.436 32.500 0.045 0.000 0.720 491 K HN 0.445 nan 8.250 nan 0.000 0.449 492 A N 1.674 124.568 122.820 0.122 0.000 1.859 492 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 492 A C 1.648 179.349 177.584 0.195 0.000 1.198 492 A CA 1.028 53.162 52.037 0.161 0.000 0.629 492 A CB -0.798 18.337 19.000 0.225 0.000 0.830 492 A HN 0.288 nan 8.150 nan 0.000 0.446 496 H N 1.299 120.378 119.070 0.015 0.000 2.395 496 H HA 0.165 4.721 4.556 -0.000 0.000 0.299 496 H C 0.955 176.287 175.328 0.007 0.000 1.070 496 H CA 1.386 57.426 56.048 -0.012 0.000 1.356 496 H CB 0.477 30.245 29.762 0.011 0.000 1.401 496 H HN 0.155 nan 8.280 nan 0.000 0.524 497 K N 0.105 120.611 120.400 0.176 0.000 2.228 497 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 497 K C 2.350 178.944 176.600 -0.011 0.000 1.051 497 K CA 0.604 56.948 56.287 0.095 0.000 0.960 497 K CB 0.409 32.975 32.500 0.111 0.000 0.743 497 K HN 0.285 nan 8.250 nan 0.000 0.458 498 I N 1.015 121.579 120.570 -0.010 0.000 2.202 498 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 498 I C 2.529 178.607 176.117 -0.064 0.000 1.091 498 I CA 1.070 62.349 61.300 -0.035 0.000 1.368 498 I CB -0.470 37.520 38.000 -0.016 0.000 1.058 498 I HN 0.104 nan 8.210 nan 0.000 0.410 499 A N 1.003 123.767 122.820 -0.092 0.000 1.908 499 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 499 A C 2.574 180.076 177.584 -0.137 0.000 1.181 499 A CA 1.984 53.947 52.037 -0.124 0.000 0.627 499 A CB -0.863 18.033 19.000 -0.173 0.000 0.818 499 A HN 0.441 nan 8.150 nan 0.000 0.445 500 A N -0.082 122.636 122.820 -0.170 0.000 1.883 500 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 500 A C 2.160 179.698 177.584 -0.078 0.000 1.186 500 A CA 1.647 53.606 52.037 -0.130 0.000 0.624 500 A CB -0.601 18.340 19.000 -0.099 0.000 0.822 500 A HN 0.512 nan 8.150 nan 0.000 0.444 501 I N -0.698 119.829 120.570 -0.070 0.000 2.202 501 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 501 I C 2.817 178.899 176.117 -0.057 0.000 1.091 501 I CA 1.502 62.764 61.300 -0.063 0.000 1.368 501 I CB -0.579 37.377 38.000 -0.074 0.000 1.058 501 I HN 0.474 nan 8.210 nan 0.000 0.410 502 Q N 0.692 120.456 119.800 -0.059 0.000 2.096 502 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 502 Q C 2.207 178.177 176.000 -0.050 0.000 0.982 502 Q CA 1.718 57.490 55.803 -0.051 0.000 0.850 502 Q CB -0.272 28.436 28.738 -0.051 0.000 0.901 502 Q HN 0.405 nan 8.270 nan 0.000 0.422 503 K N 0.938 121.303 120.400 -0.059 0.000 2.152 503 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 503 K C 1.907 178.481 176.600 -0.043 0.000 1.048 503 K CA 1.004 57.260 56.287 -0.053 0.000 0.933 503 K CB -0.023 32.439 32.500 -0.063 0.000 0.721 503 K HN 0.187 nan 8.250 nan 0.000 0.447 504 L N 0.239 121.437 121.223 -0.042 0.000 2.156 504 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 504 L C 2.194 179.045 176.870 -0.032 0.000 1.095 504 L CA 1.110 55.929 54.840 -0.034 0.000 0.770 504 L CB -0.436 41.603 42.059 -0.034 0.000 0.914 504 L HN 0.287 nan 8.230 nan 0.000 0.439 505 E N 0.301 120.480 120.200 -0.035 0.000 2.106 505 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 505 E C 2.314 178.897 176.600 -0.029 0.000 0.984 505 E CA 0.807 57.188 56.400 -0.032 0.000 0.806 505 E CB 0.065 29.746 29.700 -0.033 0.000 0.750 505 E HN 0.350 nan 8.360 nan 0.000 0.458 506 R N 0.011 120.493 120.500 -0.030 0.000 2.148 506 R HA 0.017 4.357 4.340 -0.000 0.000 0.227 506 R C 1.018 177.302 176.300 -0.025 0.000 1.103 506 R CA 0.777 56.860 56.100 -0.028 0.000 0.983 506 R CB 0.210 30.492 30.300 -0.030 0.000 0.874 506 R HN -0.083 nan 8.270 nan 0.000 0.451 507 S N 1.092 116.777 115.700 -0.025 0.000 2.562 507 S HA 0.060 4.530 4.470 -0.000 0.000 0.246 507 S C -0.071 174.516 174.600 -0.021 0.000 1.056 507 S CA -0.432 57.755 58.200 -0.022 0.000 1.042 507 S CB 0.075 63.262 63.200 -0.023 0.000 0.822 507 S HN 0.308 nan 8.310 nan 0.000 0.465 508 N N 3.292 121.979 118.700 -0.022 0.000 2.782 508 N HA -0.242 4.498 4.740 -0.000 0.000 0.274 508 N C -0.278 175.221 175.510 -0.019 0.000 0.962 508 N CA 0.563 53.601 53.050 -0.021 0.000 0.848 508 N CB -1.004 37.471 38.487 -0.019 0.000 0.923 508 N HN 0.661 nan 8.380 nan 0.000 0.575 509 N N 0.240 118.928 118.700 -0.021 0.000 2.610 509 N HA 0.127 4.867 4.740 -0.000 0.000 0.307 509 N C -1.302 174.196 175.510 -0.020 0.000 1.813 509 N CA -0.384 52.655 53.050 -0.019 0.000 0.901 509 N CB 0.516 38.992 38.487 -0.018 0.000 1.354 509 N HN -0.093 nan 8.380 nan 0.000 0.491 510 V N 2.847 122.748 119.914 -0.021 0.000 2.311 510 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 510 V C -0.620 175.463 176.094 -0.019 0.000 1.022 510 V CA -0.626 61.660 62.300 -0.023 0.000 0.830 510 V CB 0.718 32.524 31.823 -0.027 0.000 1.012 510 V HN 0.536 nan 8.190 nan 0.000 0.452 511 N N 1.426 120.117 118.700 -0.016 0.000 2.525 511 N HA 0.387 5.127 4.740 -0.000 0.000 0.270 511 N C 0.074 175.578 175.510 -0.011 0.000 1.321 511 N CA -0.930 52.112 53.050 -0.013 0.000 0.797 511 N CB 1.001 39.482 38.487 -0.010 0.000 1.529 511 N HN 0.157 nan 8.380 nan 0.000 0.491 512 D N -0.067 120.328 120.400 -0.007 0.000 2.191 512 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 512 D C 0.860 177.158 176.300 -0.003 0.000 1.003 512 D CA 1.896 55.893 54.000 -0.004 0.000 0.867 512 D CB 0.087 40.886 40.800 -0.001 0.000 0.926 512 D HN 0.705 nan 8.370 nan 0.000 0.450 513 E N -0.424 119.774 120.200 -0.003 0.000 2.046 513 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 513 E C 2.261 178.860 176.600 -0.002 0.000 0.982 513 E CA 1.548 57.947 56.400 -0.002 0.000 0.800 513 E CB -0.229 29.470 29.700 -0.002 0.000 0.756 513 E HN 0.446 nan 8.360 nan 0.000 0.449 514 T N 0.271 114.822 114.554 -0.005 0.000 2.904 514 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 514 T C 2.075 176.771 174.700 -0.007 0.000 1.059 514 T CA 0.478 62.574 62.100 -0.006 0.000 1.137 514 T CB -0.270 68.592 68.868 -0.010 0.000 0.879 514 T HN -0.002 nan 8.240 nan 0.000 0.467 515 L N 0.505 121.721 121.223 -0.012 0.000 1.988 515 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 515 L C 2.989 179.856 176.870 -0.005 0.000 1.071 515 L CA 1.490 56.319 54.840 -0.019 0.000 0.744 515 L CB -0.442 41.601 42.059 -0.026 0.000 0.893 515 L HN 0.175 nan 8.230 nan 0.000 0.433 516 E N -0.702 119.501 120.200 0.005 0.000 2.284 516 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 516 E C 2.231 178.846 176.600 0.026 0.000 1.008 516 E CA 1.237 57.649 56.400 0.021 0.000 0.829 516 E CB -0.053 29.657 29.700 0.015 0.000 0.744 516 E HN 0.262 nan 8.360 nan 0.000 0.491 517 S N -1.524 114.186 115.700 0.017 0.000 2.388 517 S HA -0.038 4.432 4.470 -0.000 0.000 0.223 517 S C 1.815 176.435 174.600 0.033 0.000 1.034 517 S CA 0.794 59.007 58.200 0.020 0.000 0.963 517 S CB 0.038 63.245 63.200 0.013 0.000 0.827 517 S HN 0.140 nan 8.310 nan 0.000 0.481 518 V N 2.389 122.320 119.914 0.028 0.000 2.407 518 V HA -0.022 4.098 4.120 -0.000 0.000 0.245 518 V C 2.333 178.464 176.094 0.063 0.000 1.041 518 V CA 1.334 63.659 62.300 0.041 0.000 1.040 518 V CB -0.699 31.129 31.823 0.008 0.000 0.671 518 V HN 0.432 nan 8.190 nan 0.000 0.455 519 L N 1.093 122.348 121.223 0.053 0.000 2.046 519 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 519 L C 2.699 179.691 176.870 0.203 0.000 1.077 519 L CA 1.881 56.813 54.840 0.153 0.000 0.747 519 L CB -0.807 41.353 42.059 0.168 0.000 0.896 519 L HN 0.557 nan 8.230 nan 0.000 0.432 520 S N -1.653 114.112 115.700 0.108 0.000 2.447 520 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 520 S C 1.233 175.857 174.600 0.040 0.000 1.006 520 S CA 0.312 58.549 58.200 0.062 0.000 0.957 520 S CB -0.264 62.954 63.200 0.031 0.000 0.773 520 S HN 0.303 nan 8.310 nan 0.000 0.507 521 S N 0.942 116.677 115.700 0.059 0.000 2.580 521 S HA 0.400 4.870 4.470 -0.000 0.000 0.274 521 S C 0.296 174.922 174.600 0.042 0.000 1.329 521 S CA -0.619 57.605 58.200 0.040 0.000 1.036 521 S CB 0.443 63.683 63.200 0.068 0.000 0.919 521 S HN 0.263 nan 8.310 nan 0.000 0.515 522 K N 2.249 122.647 120.400 -0.003 0.000 2.506 522 K HA 0.259 4.579 4.320 -0.000 0.000 0.204 522 K C 0.642 177.262 176.600 0.034 0.000 1.045 522 K CA 0.362 56.670 56.287 0.036 0.000 1.074 522 K CB 0.183 32.669 32.500 -0.023 0.000 0.842 522 K HN 0.964 nan 8.250 nan 0.000 0.514 523 G N 3.480 112.256 108.800 -0.040 0.000 2.352 523 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.283 523 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.283 523 G C 0.372 175.301 174.900 0.048 0.000 0.946 523 G CA 0.551 45.578 45.100 -0.122 0.000 1.317 523 G HN 0.462 nan 8.290 nan 0.000 0.478 524 E N -0.268 120.013 120.200 0.135 0.000 2.463 524 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 524 E C 0.599 177.325 176.600 0.211 0.000 1.041 524 E CA -0.178 56.388 56.400 0.276 0.000 0.879 524 E CB 0.410 30.084 29.700 -0.043 0.000 0.997 524 E HN 0.654 nan 8.360 nan 0.000 0.478 525 N N 2.077 120.875 118.700 0.162 0.000 2.898 525 N HA 0.064 4.804 4.740 -0.000 0.000 0.245 525 N C 0.813 176.437 175.510 0.190 0.000 1.185 525 N CA -0.276 52.863 53.050 0.148 0.000 0.879 525 N CB 0.641 39.195 38.487 0.111 0.000 1.157 525 N HN -0.045 nan 8.380 nan 0.000 0.503 526 L N 1.409 122.753 121.223 0.201 0.000 2.010 526 L HA -0.265 4.075 4.340 -0.000 0.000 0.219 526 L C 2.174 179.170 176.870 0.210 0.000 1.077 526 L CA 1.717 56.702 54.840 0.241 0.000 0.773 526 L CB -1.399 40.775 42.059 0.191 0.000 0.892 526 L HN 0.527 nan 8.230 nan 0.000 0.436 527 S N -0.503 115.283 115.700 0.143 0.000 2.406 527 S HA -0.332 4.138 4.470 -0.000 0.000 0.242 527 S C 1.759 176.407 174.600 0.079 0.000 1.079 527 S CA 2.314 60.563 58.200 0.081 0.000 1.133 527 S CB -0.360 62.866 63.200 0.042 0.000 1.005 527 S HN 0.551 nan 8.310 nan 0.000 0.443 528 E N -1.015 119.252 120.200 0.112 0.000 2.498 528 E HA 0.127 4.477 4.350 -0.000 0.000 0.203 528 E C 1.373 178.087 176.600 0.191 0.000 1.013 528 E CA -0.276 56.194 56.400 0.117 0.000 0.927 528 E CB 0.041 29.799 29.700 0.098 0.000 1.012 528 E HN 0.685 nan 8.360 nan 0.000 0.482 529 Y N -0.034 120.313 120.300 0.080 0.000 2.365 529 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 529 Y C 1.049 177.009 175.900 0.099 0.000 1.119 529 Y CA 1.039 59.150 58.100 0.019 0.000 1.203 529 Y CB 0.422 38.814 38.460 -0.113 0.000 1.026 529 Y HN 0.075 nan 8.280 nan 0.000 0.549 530 L N -0.808 120.450 121.223 0.057 0.000 2.664 530 L HA 0.260 4.600 4.340 -0.000 0.000 0.233 530 L C 1.068 177.974 176.870 0.059 0.000 1.113 530 L CA 0.527 55.370 54.840 0.004 0.000 0.896 530 L CB 0.006 42.135 42.059 0.117 0.000 1.163 530 L HN -0.016 nan 8.230 nan 0.000 0.497 531 S N -0.807 114.936 115.700 0.072 0.000 3.586 531 S HA -0.278 4.192 4.470 -0.000 0.000 0.309 531 S C -0.041 174.605 174.600 0.075 0.000 1.195 531 S CA 0.681 58.908 58.200 0.044 0.000 0.895 531 S CB -1.871 61.338 63.200 0.015 0.000 0.983 531 S HN 0.511 nan 8.310 nan 0.000 0.563 532 Y N 1.746 122.029 120.300 -0.028 0.000 2.854 532 Y HA 0.472 5.022 4.550 0.000 0.000 0.330 532 Y C 0.945 176.777 175.900 -0.113 0.000 1.037 532 Y CA -1.039 57.039 58.100 -0.037 0.000 1.263 532 Y CB 0.211 38.676 38.460 0.008 0.000 1.120 532 Y HN 0.133 nan 8.280 nan 0.000 0.532 533 K N 2.712 122.799 120.400 -0.522 0.000 2.227 533 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 533 K C -0.067 176.026 176.600 -0.847 0.000 1.045 533 K CA 2.276 58.130 56.287 -0.722 0.000 0.931 533 K CB -0.136 31.777 32.500 -0.978 0.000 0.721 533 K HN 0.792 nan 8.250 nan 0.000 0.469 534 Y N -0.189 119.796 120.300 -0.526 0.000 2.625 534 Y HA 0.363 4.913 4.550 -0.000 0.000 0.285 534 Y C 0.457 176.425 175.900 0.113 0.000 1.168 534 Y CA -0.520 57.434 58.100 -0.244 0.000 1.250 534 Y CB 0.151 38.446 38.460 -0.275 0.000 1.130 534 Y HN 0.007 nan 8.280 nan 0.000 0.526 535 A N 0.885 123.920 122.820 0.357 0.000 2.561 535 A HA 0.392 4.712 4.320 -0.000 0.000 0.234 535 A C 0.669 178.401 177.584 0.246 0.000 1.055 535 A CA 1.305 53.620 52.037 0.463 0.000 0.756 535 A CB 0.060 19.270 19.000 0.350 0.000 0.986 535 A HN 0.344 nan 8.150 nan 0.000 0.505 536 T N 0.226 114.894 114.554 0.191 0.000 2.717 536 T HA 0.416 4.766 4.350 -0.000 0.000 0.315 536 T C -0.931 173.818 174.700 0.081 0.000 1.746 536 T CA -0.128 62.047 62.100 0.125 0.000 1.001 536 T CB 0.604 69.549 68.868 0.128 0.000 1.673 536 T HN 0.838 nan 8.240 nan 0.000 0.498 537 K N 1.632 122.067 120.400 0.058 0.000 2.758 537 K HA 0.427 4.747 4.320 -0.000 0.000 0.208 537 K C -0.671 175.947 176.600 0.030 0.000 1.091 537 K CA -0.437 55.870 56.287 0.034 0.000 1.059 537 K CB 0.281 32.791 32.500 0.016 0.000 0.801 537 K HN 0.697 nan 8.250 nan 0.000 0.470 538 D N -0.559 119.864 120.400 0.038 0.000 4.040 538 D HA -0.022 4.618 4.640 -0.000 0.000 0.290 538 D C 1.063 177.382 176.300 0.032 0.000 1.566 538 D CA -0.632 53.387 54.000 0.031 0.000 0.985 538 D CB 0.215 41.035 40.800 0.032 0.000 1.379 538 D HN 0.010 nan 8.370 nan 0.000 0.655 539 E N 0.487 120.706 120.200 0.031 0.000 2.000 539 E HA 0.142 4.492 4.350 -0.000 0.000 0.199 539 E C 1.334 177.958 176.600 0.039 0.000 1.011 539 E CA 0.881 57.298 56.400 0.029 0.000 0.836 539 E CB -0.787 28.931 29.700 0.029 0.000 0.778 539 E HN 0.717 nan 8.360 nan 0.000 0.462 540 G N 1.221 110.052 108.800 0.052 0.000 2.578 540 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 540 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 540 G C -0.444 174.487 174.900 0.052 0.000 1.176 540 G CA 0.012 45.153 45.100 0.068 0.000 0.968 540 G HN 0.340 nan 8.290 nan 0.000 0.583 541 R N 0.645 121.168 120.500 0.038 0.000 2.607 541 R HA 0.559 4.899 4.340 -0.000 0.000 0.261 541 R C 0.556 176.881 176.300 0.042 0.000 1.051 541 R CA -0.854 55.251 56.100 0.009 0.000 1.110 541 R CB 0.851 31.105 30.300 -0.077 0.000 1.158 541 R HN 0.581 nan 8.270 nan 0.000 0.543 542 E N 1.005 121.237 120.200 0.053 0.000 4.517 542 E HA 0.122 4.472 4.350 -0.000 0.000 0.408 542 E C 0.309 177.043 176.600 0.223 0.000 1.456 542 E CA 0.147 56.631 56.400 0.140 0.000 2.449 542 E CB 0.320 30.053 29.700 0.055 0.000 1.556 542 E HN 0.690 nan 8.360 nan 0.000 0.781 543 H N -1.514 117.547 119.070 -0.014 0.000 3.242 543 H HA 0.357 4.913 4.556 -0.000 0.000 0.262 543 H C 0.086 175.412 175.328 -0.003 0.000 1.556 543 H CA -0.181 55.869 56.048 0.003 0.000 1.220 543 H CB 1.343 31.113 29.762 0.013 0.000 1.910 543 H HN 0.493 nan 8.280 nan 0.000 0.798 544 R N -1.286 119.136 120.500 -0.129 0.000 1.964 544 R HA 0.075 4.415 4.340 -0.000 0.000 0.068 544 R C -1.436 174.741 176.300 -0.205 0.000 0.690 544 R CA 0.136 56.079 56.100 -0.262 0.000 2.117 544 R CB 0.330 30.564 30.300 -0.110 0.000 1.033 544 R HN 0.326 nan 8.270 nan 0.000 0.513 545 Y N 0.948 121.378 120.300 0.217 0.000 2.721 545 Y HA 0.337 4.887 4.550 -0.000 0.000 0.284 545 Y C -0.426 175.550 175.900 0.128 0.000 0.976 545 Y CA -0.489 57.706 58.100 0.158 0.000 1.142 545 Y CB 1.498 40.003 38.460 0.075 0.000 1.168 545 Y HN -0.108 nan 8.280 nan 0.000 0.615 546 T N 1.811 116.477 114.554 0.186 0.000 2.908 546 T HA 0.216 4.566 4.350 -0.000 0.000 0.325 546 T C 0.632 175.337 174.700 0.009 0.000 1.092 546 T CA 0.419 62.465 62.100 -0.090 0.000 1.125 546 T CB 0.415 68.974 68.868 -0.514 0.000 1.016 546 T HN 0.524 nan 8.240 nan 0.000 0.550 547 A N 2.918 125.733 122.820 -0.009 0.000 2.350 547 A HA 0.510 4.830 4.320 -0.000 0.000 0.293 547 A C 0.566 178.156 177.584 0.010 0.000 1.231 547 A CA -0.324 51.723 52.037 0.016 0.000 0.883 547 A CB 0.206 19.192 19.000 -0.023 0.000 1.133 547 A HN 0.671 nan 8.150 nan 0.000 0.533 548 S N 0.932 116.668 115.700 0.060 0.000 2.718 548 S HA 0.538 5.008 4.470 -0.000 0.000 0.300 548 S C 1.649 176.324 174.600 0.124 0.000 1.117 548 S CA 0.156 58.391 58.200 0.058 0.000 1.002 548 S CB 1.120 64.345 63.200 0.040 0.000 1.092 548 S HN 1.037 nan 8.310 nan 0.000 0.542 549 T N 0.589 115.211 114.554 0.112 0.000 2.814 549 T HA 0.031 4.381 4.350 -0.000 0.000 0.254 549 T C 0.921 175.762 174.700 0.235 0.000 1.037 549 T CA 1.120 63.320 62.100 0.167 0.000 1.143 549 T CB -0.818 68.128 68.868 0.131 0.000 0.866 549 T HN 0.759 nan 8.240 nan 0.000 0.431 550 E N 2.060 122.330 120.200 0.117 0.000 3.194 550 E HA 0.050 4.400 4.350 -0.000 0.000 0.343 550 E C 0.917 177.448 176.600 -0.116 0.000 1.500 550 E CA 0.514 56.939 56.400 0.043 0.000 1.748 550 E CB -0.631 29.064 29.700 -0.008 0.000 0.994 550 E HN 0.573 nan 8.360 nan 0.000 0.644 551 N N -2.927 115.624 118.700 -0.249 0.000 2.951 551 N HA -0.207 4.533 4.740 -0.000 0.000 0.218 551 N C -1.118 173.963 175.510 -0.715 0.000 0.858 551 N CA 1.029 53.749 53.050 -0.550 0.000 1.050 551 N CB -0.702 37.285 38.487 -0.832 0.000 1.012 551 N HN 0.325 nan 8.380 nan 0.000 0.611 552 F N 0.510 120.475 119.950 0.025 0.000 2.551 552 F HA 0.388 4.915 4.527 -0.000 0.000 0.316 552 F C 1.008 176.826 175.800 0.030 0.000 1.089 552 F CA -0.803 57.214 58.000 0.028 0.000 0.915 552 F CB 1.566 40.586 39.000 0.033 0.000 1.186 552 F HN -0.120 nan 8.300 nan 0.000 0.456 553 K N -0.923 119.595 120.400 0.196 0.000 2.358 553 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 553 K C -0.346 176.321 176.600 0.112 0.000 1.030 553 K CA 0.129 56.488 56.287 0.119 0.000 1.097 553 K CB -0.009 32.534 32.500 0.073 0.000 0.862 553 K HN 0.413 nan 8.250 nan 0.000 0.534 554 N N 1.124 119.906 118.700 0.136 0.000 2.458 554 N HA 0.101 4.841 4.740 -0.000 0.000 0.274 554 N C -1.411 174.162 175.510 0.105 0.000 1.242 554 N CA -0.244 52.864 53.050 0.097 0.000 0.904 554 N CB 1.467 40.001 38.487 0.078 0.000 1.206 554 N HN -0.092 nan 8.380 nan 0.000 0.510 555 V N 2.044 122.037 119.914 0.132 0.000 2.294 555 V HA 0.131 4.251 4.120 -0.000 0.000 0.272 555 V C 0.401 176.569 176.094 0.123 0.000 1.027 555 V CA -1.114 61.289 62.300 0.172 0.000 0.823 555 V CB 0.113 32.066 31.823 0.218 0.000 1.030 555 V HN 0.347 nan 8.190 nan 0.000 0.457 556 K N 3.426 123.868 120.400 0.070 0.000 2.580 556 K HA -0.089 4.231 4.320 -0.000 0.000 0.278 556 K C 1.152 177.672 176.600 -0.134 0.000 0.960 556 K CA 0.444 56.702 56.287 -0.048 0.000 0.988 556 K CB 0.837 33.280 32.500 -0.095 0.000 0.887 556 K HN 0.804 nan 8.250 nan 0.000 0.509 557 E N 1.761 121.887 120.200 -0.123 0.000 2.039 557 E HA -0.412 3.937 4.350 -0.000 0.000 0.238 557 E C 1.394 177.883 176.600 -0.186 0.000 0.952 557 E CA 1.705 58.032 56.400 -0.121 0.000 0.894 557 E CB -0.489 29.148 29.700 -0.105 0.000 0.839 557 E HN 0.639 nan 8.360 nan 0.000 0.567 558 K N 0.222 120.471 120.400 -0.251 0.000 2.495 558 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 558 K C 0.718 177.234 176.600 -0.139 0.000 0.969 558 K CA 2.189 58.323 56.287 -0.255 0.000 0.901 558 K CB -1.047 31.227 32.500 -0.377 0.000 1.111 558 K HN 0.477 nan 8.250 nan 0.000 0.506 559 Y N 0.793 121.091 120.300 -0.004 0.000 2.623 559 Y HA 0.142 4.692 4.550 0.000 0.000 0.341 559 Y C 1.243 177.145 175.900 0.004 0.000 1.292 559 Y CA -0.329 57.767 58.100 -0.005 0.000 1.840 559 Y CB -0.071 38.384 38.460 -0.007 0.000 1.865 559 Y HN 0.116 nan 8.280 nan 0.000 0.440 560 Q N 0.013 119.880 119.800 0.112 0.000 2.274 560 Q HA 0.129 4.469 4.340 -0.000 0.000 0.172 560 Q C 0.545 176.575 176.000 0.051 0.000 0.613 560 Q CA 0.152 55.997 55.803 0.071 0.000 0.789 560 Q CB -0.074 28.685 28.738 0.035 0.000 1.125 560 Q HN 0.447 nan 8.270 nan 0.000 0.501 564 G N 3.118 111.885 108.800 -0.055 0.000 2.698 564 G HA2 -0.501 3.459 3.960 -0.000 0.000 0.337 564 G HA3 -0.501 3.459 3.960 -0.000 0.000 0.337 564 G C 0.855 175.738 174.900 -0.030 0.000 1.286 564 G CA 1.057 46.125 45.100 -0.053 0.000 1.000 564 G HN 0.677 nan 8.290 nan 0.000 0.547 565 D N 0.462 120.866 120.400 0.006 0.000 2.230 565 D HA -0.115 4.525 4.640 -0.000 0.000 0.189 565 D C 2.857 179.188 176.300 0.052 0.000 1.006 565 D CA 3.385 57.428 54.000 0.072 0.000 0.853 565 D CB -0.900 39.958 40.800 0.097 0.000 0.959 565 D HN 0.926 nan 8.370 nan 0.000 0.449 566 A N -0.086 122.754 122.820 0.033 0.000 2.024 566 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 566 A C 2.334 179.899 177.584 -0.033 0.000 1.164 566 A CA 1.160 53.208 52.037 0.018 0.000 0.643 566 A CB -0.698 18.314 19.000 0.021 0.000 0.806 566 A HN 0.400 nan 8.150 nan 0.000 0.451 567 L N -0.797 120.392 121.223 -0.057 0.000 2.109 567 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 567 L C 2.306 179.043 176.870 -0.221 0.000 1.086 567 L CA 1.416 56.193 54.840 -0.106 0.000 0.760 567 L CB -0.223 41.781 42.059 -0.093 0.000 0.910 567 L HN 0.328 nan 8.230 nan 0.000 0.437 568 K N -0.969 119.289 120.400 -0.236 0.000 2.148 568 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 568 K C 1.862 178.170 176.600 -0.486 0.000 1.050 568 K CA 1.665 57.717 56.287 -0.391 0.000 0.942 568 K CB -0.356 31.921 32.500 -0.370 0.000 0.724 568 K HN 0.356 nan 8.250 nan 0.000 0.446 569 T N 1.616 115.952 114.554 -0.364 0.000 2.652 569 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 569 T C 1.817 176.416 174.700 -0.167 0.000 1.039 569 T CA 1.711 63.650 62.100 -0.268 0.000 1.153 569 T CB -0.242 68.591 68.868 -0.058 0.000 0.863 569 T HN 0.251 nan 8.240 nan 0.000 0.428 570 E N 1.074 121.206 120.200 -0.112 0.000 2.049 570 E HA -0.120 4.230 4.350 -0.000 0.000 0.198 570 E C 2.058 178.624 176.600 -0.058 0.000 1.007 570 E CA 1.298 57.682 56.400 -0.026 0.000 0.809 570 E CB -0.563 29.169 29.700 0.053 0.000 0.749 570 E HN 0.537 nan 8.360 nan 0.000 0.450 571 I N -0.155 120.236 120.570 -0.297 0.000 2.179 571 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 571 I C 2.281 178.230 176.117 -0.280 0.000 1.088 571 I CA 0.603 61.658 61.300 -0.408 0.000 1.357 571 I CB -0.400 37.170 38.000 -0.717 0.000 1.051 571 I HN 0.206 nan 8.210 nan 0.000 0.409 572 L N 1.323 122.327 121.223 -0.365 0.000 2.013 572 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 572 L C 2.659 179.530 176.870 0.002 0.000 1.073 572 L CA 2.264 56.944 54.840 -0.267 0.000 0.753 572 L CB -1.051 40.815 42.059 -0.322 0.000 0.890 572 L HN 0.237 nan 8.230 nan 0.000 0.432 573 A N -1.021 121.824 122.820 0.040 0.000 1.877 573 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 573 A C 1.999 179.705 177.584 0.202 0.000 1.186 573 A CA 1.912 54.042 52.037 0.154 0.000 0.620 573 A CB -0.883 18.205 19.000 0.145 0.000 0.822 573 A HN 0.478 nan 8.150 nan 0.000 0.443 574 D N -0.968 119.559 120.400 0.212 0.000 2.149 574 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 574 D C 1.569 178.042 176.300 0.288 0.000 0.990 574 D CA 1.037 55.185 54.000 0.246 0.000 0.839 574 D CB -0.385 40.602 40.800 0.312 0.000 0.948 574 D HN 0.579 nan 8.370 nan 0.000 0.460 575 F N 0.665 120.646 119.950 0.052 0.000 2.113 575 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 575 F C 2.354 178.233 175.800 0.132 0.000 1.103 575 F CA 0.684 58.730 58.000 0.077 0.000 1.248 575 F CB -0.032 38.989 39.000 0.035 0.000 0.999 575 F HN -0.152 nan 8.300 nan 0.000 0.475 576 K N 1.024 121.619 120.400 0.325 0.000 2.089 576 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 576 K C 1.191 177.890 176.600 0.165 0.000 1.048 576 K CA 2.366 58.778 56.287 0.209 0.000 0.926 576 K CB -0.627 31.966 32.500 0.156 0.000 0.714 576 K HN 0.172 nan 8.250 nan 0.000 0.448 577 D N -0.203 120.298 120.400 0.168 0.000 2.075 577 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 577 D C 1.717 178.066 176.300 0.080 0.000 0.985 577 D CA 1.375 55.451 54.000 0.127 0.000 0.834 577 D CB -0.295 40.578 40.800 0.123 0.000 0.987 577 D HN 0.155 nan 8.370 nan 0.000 0.452 578 K N 0.373 120.806 120.400 0.055 0.000 2.160 578 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 578 K C 1.698 178.304 176.600 0.010 0.000 1.047 578 K CA 0.665 56.951 56.287 -0.001 0.000 0.930 578 K CB -0.507 31.943 32.500 -0.084 0.000 0.720 578 K HN 0.062 nan 8.250 nan 0.000 0.450 579 L N -0.134 121.121 121.223 0.052 0.000 2.376 579 L HA 0.164 4.504 4.340 -0.000 0.000 0.219 579 L C 1.654 178.553 176.870 0.049 0.000 1.133 579 L CA 1.555 56.436 54.840 0.068 0.000 0.816 579 L CB -0.647 41.497 42.059 0.141 0.000 0.933 579 L HN 0.221 nan 8.230 nan 0.000 0.449 580 A N -1.420 121.431 122.820 0.052 0.000 2.238 580 A HA 0.016 4.336 4.320 -0.000 0.000 0.208 580 A C 1.749 179.349 177.584 0.027 0.000 1.177 580 A CA 0.341 52.404 52.037 0.043 0.000 0.804 580 A CB -0.434 18.604 19.000 0.062 0.000 0.823 580 A HN 0.552 nan 8.150 nan 0.000 0.482 581 E N 0.330 120.541 120.200 0.019 0.000 2.476 581 E HA 0.245 4.595 4.350 -0.000 0.000 0.191 581 E C 0.469 177.069 176.600 0.001 0.000 1.064 581 E CA -0.003 56.401 56.400 0.007 0.000 0.866 581 E CB 0.142 29.843 29.700 0.001 0.000 0.952 581 E HN 0.557 nan 8.360 nan 0.000 0.492 582 A N 1.036 123.859 122.820 0.004 0.000 2.362 582 A HA 0.198 4.518 4.320 -0.000 0.000 0.276 582 A C 0.919 178.502 177.584 -0.001 0.000 1.153 582 A CA -0.295 51.742 52.037 0.000 0.000 0.813 582 A CB 0.310 19.311 19.000 0.001 0.000 1.081 582 A HN 0.089 nan 8.150 nan 0.000 0.507 583 T N 0.582 115.134 114.554 -0.003 0.000 3.023 583 T HA 0.190 4.540 4.350 -0.000 0.000 0.253 583 T C 0.195 174.893 174.700 -0.003 0.000 1.038 583 T CA 0.557 62.655 62.100 -0.003 0.000 0.962 583 T CB -0.311 68.555 68.868 -0.004 0.000 1.018 583 T HN 0.876 nan 8.240 nan 0.000 0.521 584 D N -0.215 120.182 120.400 -0.004 0.000 2.779 584 D HA 0.126 4.766 4.640 -0.000 0.000 0.331 584 D C -0.005 176.291 176.300 -0.007 0.000 1.331 584 D CA -0.563 53.434 54.000 -0.005 0.000 0.866 584 D CB 0.960 41.757 40.800 -0.005 0.000 1.409 584 D HN -0.279 nan 8.370 nan 0.000 0.486 585 E N 0.156 120.352 120.200 -0.008 0.000 2.021 585 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 585 E C 1.682 178.277 176.600 -0.008 0.000 1.015 585 E CA 1.528 57.923 56.400 -0.009 0.000 0.824 585 E CB -0.328 29.367 29.700 -0.009 0.000 0.762 585 E HN 0.491 nan 8.360 nan 0.000 0.454 586 Q N 0.624 120.419 119.800 -0.007 0.000 2.050 586 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 586 Q C 2.355 178.351 176.000 -0.007 0.000 0.980 586 Q CA 1.583 57.382 55.803 -0.007 0.000 0.840 586 Q CB -0.231 28.503 28.738 -0.007 0.000 0.898 586 Q HN 0.166 nan 8.270 nan 0.000 0.424 587 S N 0.343 116.038 115.700 -0.007 0.000 2.372 587 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 587 S C 1.945 176.541 174.600 -0.006 0.000 1.044 587 S CA 1.491 59.687 58.200 -0.007 0.000 1.050 587 S CB -0.378 62.818 63.200 -0.006 0.000 0.901 587 S HN 0.388 nan 8.310 nan 0.000 0.447 588 L N 1.545 122.765 121.223 -0.005 0.000 2.027 588 L HA 0.105 4.445 4.340 -0.000 0.000 0.206 588 L C 2.184 179.053 176.870 -0.000 0.000 1.074 588 L CA 2.043 56.881 54.840 -0.003 0.000 0.745 588 L CB -1.121 40.934 42.059 -0.008 0.000 0.898 588 L HN 0.115 nan 8.230 nan 0.000 0.433 589 K N -0.292 120.106 120.400 -0.004 0.000 2.127 589 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 589 K C 2.223 178.823 176.600 -0.001 0.000 1.047 589 K CA 1.981 58.266 56.287 -0.003 0.000 0.927 589 K CB -0.353 32.143 32.500 -0.006 0.000 0.716 589 K HN 0.652 nan 8.250 nan 0.000 0.450 590 Q N 0.130 119.927 119.800 -0.005 0.000 1.994 590 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 590 Q C 1.971 177.965 176.000 -0.010 0.000 0.976 590 Q CA 1.633 57.431 55.803 -0.009 0.000 0.828 590 Q CB -0.118 28.613 28.738 -0.013 0.000 0.894 590 Q HN 0.343 nan 8.270 nan 0.000 0.432 591 I N 0.651 121.217 120.570 -0.008 0.000 2.315 591 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 591 I C 2.419 178.541 176.117 0.008 0.000 1.125 591 I CA 0.851 62.143 61.300 -0.014 0.000 1.392 591 I CB -0.420 37.576 38.000 -0.007 0.000 1.065 591 I HN 0.198 nan 8.210 nan 0.000 0.424 592 V N 0.778 120.720 119.914 0.046 0.000 2.346 592 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 592 V C 2.665 178.803 176.094 0.075 0.000 1.037 592 V CA 1.820 64.195 62.300 0.125 0.000 1.029 592 V CB -0.135 31.749 31.823 0.101 0.000 0.663 592 V HN 0.427 nan 8.190 nan 0.000 0.454 593 A N -0.048 122.783 122.820 0.018 0.000 1.865 593 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 593 A C 2.280 179.840 177.584 -0.040 0.000 1.191 593 A CA 2.594 54.621 52.037 -0.017 0.000 0.623 593 A CB -1.262 17.727 19.000 -0.019 0.000 0.826 593 A HN 0.757 nan 8.150 nan 0.000 0.444 594 E N -0.372 119.804 120.200 -0.039 0.000 2.267 594 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 594 E C 1.864 178.411 176.600 -0.088 0.000 0.998 594 E CA 1.380 57.745 56.400 -0.058 0.000 0.830 594 E CB -0.696 28.971 29.700 -0.056 0.000 0.751 594 E HN 0.646 nan 8.360 nan 0.000 0.491 595 L N -0.771 120.397 121.223 -0.091 0.000 2.145 595 L HA -0.053 4.287 4.340 -0.000 0.000 0.201 595 L C 2.668 179.509 176.870 -0.048 0.000 1.075 595 L CA 0.911 55.659 54.840 -0.153 0.000 0.773 595 L CB -0.058 41.883 42.059 -0.198 0.000 0.936 595 L HN 0.163 nan 8.230 nan 0.000 0.451 596 K N -0.032 120.290 120.400 -0.130 0.000 2.103 596 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 596 K C 1.964 178.352 176.600 -0.352 0.000 1.048 596 K CA 1.299 57.264 56.287 -0.535 0.000 0.930 596 K CB -0.398 31.837 32.500 -0.442 0.000 0.716 596 K HN 0.181 nan 8.250 nan 0.000 0.444 597 S N 0.935 116.536 115.700 -0.164 0.000 2.603 597 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 597 S C 0.718 175.292 174.600 -0.042 0.000 0.972 597 S CA 0.589 58.734 58.200 -0.093 0.000 0.935 597 S CB 0.045 63.207 63.200 -0.064 0.000 0.769 597 S HN 0.196 nan 8.310 nan 0.000 0.536 598 K N 1.225 121.617 120.400 -0.014 0.000 2.155 598 K HA 0.205 4.525 4.320 -0.000 0.000 0.237 598 K C 0.752 177.366 176.600 0.024 0.000 1.040 598 K CA -0.112 56.192 56.287 0.028 0.000 0.912 598 K CB 0.298 32.845 32.500 0.079 0.000 1.137 598 K HN -0.180 nan 8.250 nan 0.000 0.498 599 D N 0.412 120.806 120.400 -0.011 0.000 2.338 599 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 599 D C 0.852 176.962 176.300 -0.318 0.000 0.997 599 D CA 0.498 54.407 54.000 -0.151 0.000 0.880 599 D CB 0.495 41.240 40.800 -0.093 0.000 0.980 599 D HN 0.527 nan 8.370 nan 0.000 0.509 600 E N 0.273 120.385 120.200 -0.146 0.000 2.347 600 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 600 E C 1.775 178.201 176.600 -0.291 0.000 1.008 600 E CA 0.380 56.635 56.400 -0.242 0.000 0.852 600 E CB -0.495 29.117 29.700 -0.146 0.000 0.783 600 E HN 0.412 nan 8.360 nan 0.000 0.505 601 Y N 2.507 122.675 120.300 -0.220 0.000 2.220 601 Y HA -0.008 4.542 4.550 -0.000 0.000 0.291 601 Y C 2.177 177.904 175.900 -0.288 0.000 1.129 601 Y CA 1.371 59.307 58.100 -0.274 0.000 1.161 601 Y CB -0.003 38.394 38.460 -0.105 0.000 0.997 601 Y HN -0.173 nan 8.280 nan 0.000 0.522 602 R N 0.058 120.531 120.500 -0.045 0.000 2.237 602 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 602 R C 2.023 178.151 176.300 -0.287 0.000 1.080 602 R CA 1.433 57.470 56.100 -0.105 0.000 0.995 602 R CB -0.285 29.957 30.300 -0.096 0.000 0.875 602 R HN 0.442 nan 8.270 nan 0.000 0.462 603 I N 0.387 120.689 120.570 -0.447 0.000 2.546 603 I HA -0.213 3.957 4.170 -0.000 0.000 0.255 603 I C 1.926 177.865 176.117 -0.296 0.000 1.163 603 I CA 0.993 62.080 61.300 -0.356 0.000 1.457 603 I CB -0.100 37.668 38.000 -0.386 0.000 1.092 603 I HN 0.156 nan 8.210 nan 0.000 0.434 604 L N 0.557 121.523 121.223 -0.428 0.000 2.127 604 L HA 0.005 4.345 4.340 -0.000 0.000 0.203 604 L C 2.691 179.370 176.870 -0.320 0.000 1.080 604 L CA 0.925 55.504 54.840 -0.435 0.000 0.768 604 L CB -0.527 41.128 42.059 -0.674 0.000 0.924 604 L HN 0.167 nan 8.230 nan 0.000 0.444 605 A N -0.212 122.395 122.820 -0.356 0.000 2.209 605 A HA -0.116 4.204 4.320 -0.000 0.000 0.212 605 A C 1.184 178.723 177.584 -0.074 0.000 1.158 605 A CA 0.434 52.364 52.037 -0.178 0.000 0.742 605 A CB -0.355 18.598 19.000 -0.079 0.000 0.790 605 A HN 0.217 nan 8.150 nan 0.000 0.472 606 K N 0.636 120.992 120.400 -0.073 0.000 2.258 606 K HA 0.416 4.736 4.320 -0.000 0.000 0.284 606 K C 0.819 177.400 176.600 -0.032 0.000 1.051 606 K CA -0.047 56.226 56.287 -0.024 0.000 0.923 606 K CB 0.613 33.134 32.500 0.036 0.000 1.046 606 K HN 0.200 nan 8.250 nan 0.000 0.474 607 G N 2.122 110.893 108.800 -0.048 0.000 2.661 607 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.272 607 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.272 607 G C 0.056 174.957 174.900 0.003 0.000 1.296 607 G CA -0.061 45.015 45.100 -0.040 0.000 0.998 607 G HN 0.813 nan 8.290 nan 0.000 0.553 608 Q N -1.453 118.368 119.800 0.036 0.000 2.040 608 Q HA 0.261 4.601 4.340 -0.000 0.000 0.212 608 Q C 0.445 176.544 176.000 0.164 0.000 0.766 608 Q CA 0.111 55.984 55.803 0.118 0.000 0.967 608 Q CB 1.497 30.279 28.738 0.075 0.000 1.202 608 Q HN 0.681 nan 8.270 nan 0.000 0.446 609 G N -0.380 108.487 108.800 0.112 0.000 2.667 609 G HA2 0.404 4.364 3.960 -0.000 0.000 0.298 609 G HA3 0.404 4.364 3.960 -0.000 0.000 0.298 609 G C 0.157 175.121 174.900 0.107 0.000 1.377 609 G CA -0.587 44.584 45.100 0.119 0.000 0.964 609 G HN 0.058 nan 8.290 nan 0.000 0.493 610 L N 0.364 121.677 121.223 0.150 0.000 1.957 610 L HA -0.238 4.102 4.340 -0.000 0.000 0.228 610 L C 3.344 180.230 176.870 0.027 0.000 1.086 610 L CA 2.611 57.520 54.840 0.115 0.000 0.796 610 L CB -0.722 41.398 42.059 0.103 0.000 0.900 610 L HN 0.756 nan 8.230 nan 0.000 0.439 611 T N -1.667 112.900 114.554 0.022 0.000 2.602 611 T HA -0.367 3.983 4.350 -0.000 0.000 0.264 611 T C 1.705 176.400 174.700 -0.008 0.000 1.085 611 T CA 2.593 64.696 62.100 0.005 0.000 1.164 611 T CB -1.367 67.503 68.868 0.003 0.000 0.860 611 T HN 0.665 nan 8.240 nan 0.000 0.442 612 T N -0.080 114.467 114.554 -0.011 0.000 2.897 612 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 612 T C 1.965 176.643 174.700 -0.036 0.000 1.084 612 T CA 1.791 63.880 62.100 -0.019 0.000 1.123 612 T CB -0.332 68.526 68.868 -0.017 0.000 0.865 612 T HN 0.590 nan 8.240 nan 0.000 0.496 613 Q N 0.020 119.782 119.800 -0.063 0.000 2.324 613 Q HA 0.299 4.639 4.340 -0.000 0.000 0.207 613 Q C 1.979 177.929 176.000 -0.083 0.000 0.928 613 Q CA 0.112 55.851 55.803 -0.107 0.000 0.890 613 Q CB 0.026 28.625 28.738 -0.232 0.000 1.001 613 Q HN 0.595 nan 8.270 nan 0.000 0.517 614 L N 0.853 122.041 121.223 -0.058 0.000 2.675 614 L HA 0.012 4.352 4.340 -0.000 0.000 0.238 614 L C 1.296 178.154 176.870 -0.021 0.000 1.155 614 L CA 0.383 55.203 54.840 -0.034 0.000 0.881 614 L CB -0.009 42.043 42.059 -0.011 0.000 1.008 614 L HN 0.264 nan 8.230 nan 0.000 0.443 615 L N -1.003 120.206 121.223 -0.023 0.000 2.902 615 L HA 0.319 4.659 4.340 -0.000 0.000 0.254 615 L C 1.249 178.112 176.870 -0.012 0.000 1.115 615 L CA 0.275 55.108 54.840 -0.012 0.000 0.947 615 L CB 0.538 42.593 42.059 -0.008 0.000 1.369 615 L HN 0.266 nan 8.230 nan 0.000 0.538 616 G N 1.866 110.654 108.800 -0.020 0.000 2.272 616 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 616 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 616 G C -0.017 174.881 174.900 -0.003 0.000 1.067 616 G CA -0.090 45.002 45.100 -0.014 0.000 0.902 616 G HN 0.163 nan 8.290 nan 0.000 0.500 617 L N -0.239 120.981 121.223 -0.004 0.000 2.397 617 L HA 0.281 4.621 4.340 -0.000 0.000 0.271 617 L C 1.342 178.218 176.870 0.010 0.000 1.148 617 L CA -0.490 54.353 54.840 0.005 0.000 0.825 617 L CB 0.888 42.950 42.059 0.004 0.000 1.117 617 L HN 0.246 nan 8.230 nan 0.000 0.456 618 K N 2.475 122.887 120.400 0.020 0.000 2.395 618 K HA 0.001 4.321 4.320 -0.000 0.000 0.283 618 K C 0.287 176.903 176.600 0.027 0.000 1.068 618 K CA -0.112 56.193 56.287 0.029 0.000 1.039 618 K CB 0.542 33.066 32.500 0.040 0.000 0.924 618 K HN 0.642 nan 8.250 nan 0.000 0.468 619 T N 2.275 116.840 114.554 0.018 0.000 2.663 619 T HA -0.042 4.308 4.350 -0.000 0.000 0.325 619 T C 1.256 175.994 174.700 0.064 0.000 1.059 619 T CA 0.140 62.257 62.100 0.028 0.000 1.039 619 T CB 0.650 69.523 68.868 0.008 0.000 0.996 619 T HN 0.712 nan 8.240 nan 0.000 0.539 620 S N 0.807 116.573 115.700 0.110 0.000 2.357 620 S HA -0.050 4.420 4.470 -0.000 0.000 0.221 620 S C 2.550 177.289 174.600 0.233 0.000 1.031 620 S CA 1.241 59.533 58.200 0.153 0.000 0.982 620 S CB -0.499 62.802 63.200 0.168 0.000 0.853 620 S HN 0.725 nan 8.310 nan 0.000 0.458 621 S N 1.419 117.302 115.700 0.306 0.000 2.365 621 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 621 S C 2.015 176.637 174.600 0.038 0.000 1.039 621 S CA 1.451 59.746 58.200 0.159 0.000 1.033 621 S CB -0.499 62.650 63.200 -0.084 0.000 0.887 621 S HN 0.332 nan 8.310 nan 0.000 0.447 622 V N 1.012 120.922 119.914 -0.007 0.000 2.453 622 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 622 V C 2.524 178.687 176.094 0.116 0.000 1.048 622 V CA 1.716 64.033 62.300 0.029 0.000 1.049 622 V CB -0.882 30.933 31.823 -0.014 0.000 0.672 622 V HN 0.542 nan 8.190 nan 0.000 0.457 623 S N -0.070 115.683 115.700 0.088 0.000 2.365 623 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 623 S C 2.367 177.008 174.600 0.068 0.000 1.039 623 S CA 2.471 60.713 58.200 0.070 0.000 1.033 623 S CB -0.424 62.813 63.200 0.062 0.000 0.887 623 S HN 0.662 nan 8.310 nan 0.000 0.447 624 S N -0.063 115.700 115.700 0.106 0.000 2.355 624 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 624 S C 1.691 176.346 174.600 0.091 0.000 1.031 624 S CA 1.392 59.653 58.200 0.101 0.000 0.993 624 S CB -0.869 62.438 63.200 0.179 0.000 0.859 624 S HN 0.644 nan 8.310 nan 0.000 0.453 625 F N 2.340 122.286 119.950 -0.007 0.000 2.307 625 F HA 0.002 4.529 4.527 -0.000 0.000 0.301 625 F C 1.967 177.801 175.800 0.057 0.000 1.076 625 F CA 1.788 59.794 58.000 0.009 0.000 1.383 625 F CB -0.366 38.606 39.000 -0.046 0.000 1.055 625 F HN 0.365 nan 8.300 nan 0.000 0.526 626 E N 0.258 120.352 120.200 -0.177 0.000 2.170 626 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 626 E C 1.166 177.648 176.600 -0.197 0.000 0.981 626 E CA 0.160 56.409 56.400 -0.252 0.000 0.830 626 E CB -0.013 29.648 29.700 -0.065 0.000 0.775 626 E HN 0.341 nan 8.360 nan 0.000 0.470 630 E N 1.958 122.080 120.200 -0.130 0.000 2.038 630 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 630 E C 1.859 178.414 176.600 -0.075 0.000 1.000 630 E CA 2.475 58.822 56.400 -0.090 0.000 0.803 630 E CB -0.169 29.483 29.700 -0.081 0.000 0.750 630 E HN 0.694 nan 8.360 nan 0.000 0.448 631 E N -0.760 119.392 120.200 -0.081 0.000 2.160 631 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 631 E C 2.009 178.571 176.600 -0.062 0.000 0.991 631 E CA 1.520 57.874 56.400 -0.077 0.000 0.810 631 E CB -0.162 29.481 29.700 -0.095 0.000 0.742 631 E HN 0.300 nan 8.360 nan 0.000 0.466 632 T N 0.560 115.079 114.554 -0.058 0.000 2.812 632 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 632 T C 1.816 176.495 174.700 -0.035 0.000 1.042 632 T CA 0.816 62.893 62.100 -0.039 0.000 1.140 632 T CB -0.061 68.788 68.868 -0.031 0.000 0.870 632 T HN 0.124 nan 8.240 nan 0.000 0.445 633 R N 0.895 121.369 120.500 -0.043 0.000 2.081 633 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 633 R C 2.410 178.692 176.300 -0.031 0.000 1.131 633 R CA 1.763 57.842 56.100 -0.035 0.000 0.960 633 R CB -0.137 30.139 30.300 -0.040 0.000 0.856 633 R HN 0.260 nan 8.270 nan 0.000 0.436 634 E N 0.183 120.361 120.200 -0.037 0.000 2.031 634 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 634 E C 1.697 178.279 176.600 -0.029 0.000 0.994 634 E CA 1.906 58.285 56.400 -0.035 0.000 0.800 634 E CB -0.443 29.231 29.700 -0.043 0.000 0.752 634 E HN 0.192 nan 8.360 nan 0.000 0.447 635 S N -1.274 114.407 115.700 -0.031 0.000 2.584 635 S HA -0.002 4.468 4.470 -0.000 0.000 0.240 635 S C 1.519 176.111 174.600 -0.014 0.000 0.975 635 S CA 0.763 58.949 58.200 -0.023 0.000 0.949 635 S CB -0.293 62.894 63.200 -0.023 0.000 0.761 635 S HN 0.352 nan 8.310 nan 0.000 0.536 636 I N -0.460 120.100 120.570 -0.015 0.000 3.443 636 I HA 0.153 4.323 4.170 -0.000 0.000 0.277 636 I C 1.202 177.313 176.117 -0.010 0.000 1.169 636 I CA 0.232 61.526 61.300 -0.010 0.000 1.419 636 I CB 0.099 38.093 38.000 -0.011 0.000 1.331 636 I HN -0.008 nan 8.210 nan 0.000 0.458 637 K N 0.923 121.315 120.400 -0.014 0.000 3.077 637 K HA 0.119 4.439 4.320 -0.000 0.000 0.269 637 K C 0.722 177.315 176.600 -0.012 0.000 0.973 637 K CA 0.131 56.410 56.287 -0.013 0.000 1.162 637 K CB 0.101 32.592 32.500 -0.016 0.000 1.079 637 K HN 0.125 nan 8.250 nan 0.000 0.456 638 S N -0.581 115.114 115.700 -0.009 0.000 2.658 638 S HA -0.071 4.399 4.470 -0.000 0.000 0.277 638 S C 1.295 175.894 174.600 -0.002 0.000 1.078 638 S CA -0.309 57.886 58.200 -0.008 0.000 1.124 638 S CB 0.299 63.492 63.200 -0.011 0.000 1.016 638 S HN 0.281 nan 8.310 nan 0.000 0.543 639 Q N 1.936 121.736 119.800 -0.000 0.000 2.439 639 Q HA 0.031 4.371 4.340 -0.000 0.000 0.211 639 Q C 0.247 176.249 176.000 0.004 0.000 0.978 639 Q CA 1.217 57.023 55.803 0.006 0.000 0.897 639 Q CB 0.134 28.876 28.738 0.007 0.000 0.956 639 Q HN 0.320 nan 8.270 nan 0.000 0.483 640 E N 0.000 120.200 120.200 0.000 0.000 2.725 640 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 640 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 640 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 640 E HN 0.000 nan 8.360 nan 0.000 0.440