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 2wyr_1_B DATA FIRST_RESID 332 DATA SEQUENCE MSMIEKLKKF TQIPGISGYE ERIREEIIRE IKDFADYKVD AIGNLIVELG DATA SEQUENCE EGEERILFMA HMDEIGLLIT GITDEGKLRF RKVGGIDDRL LYGRHVNVVT DATA SEQUENCE EKGILDGVIG ATPPHLXXXX XXSVIPWYDL VIDIGAESKE EALELVKPLD DATA SEQUENCE FAVFKKHFSV LNGKYVSTRG LDDRFGVVAL IEAIKDLVDH ELEGKVIFAF DATA SEQUENCE TVQEEVGLKG AKFLANHYYP QYAFAIDSFA CCSPLTGDVK LGKGPVIRAV DATA SEQUENCE DNSAIYSRDL ARKVWSIAEK NGIEIQIGVT GGGTDASAFQ DRSKTLALSV DATA SEQUENCE PIKYLHSEVE TLHLNDLEKL VKLIEALAFE L 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 332 M HA 0.000 nan 4.480 nan 0.000 0.227 332 M C 0.000 176.305 176.300 0.008 0.000 1.140 332 M CA 0.000 55.302 55.300 0.004 0.000 0.988 332 M CB 0.000 32.603 32.600 0.006 0.000 1.302 333 S N 3.533 119.237 115.700 0.006 0.000 2.596 333 S HA 0.254 4.724 4.470 -0.000 0.000 0.260 333 S C 1.032 175.648 174.600 0.025 0.000 1.336 333 S CA -0.304 57.904 58.200 0.013 0.000 0.993 333 S CB 0.984 64.192 63.200 0.014 0.000 0.923 333 S HN 0.964 nan 8.310 nan 0.000 0.567 334 M N 0.600 120.219 119.600 0.032 0.000 2.080 334 M HA -0.079 4.401 4.480 -0.000 0.000 0.260 334 M C 1.836 178.187 176.300 0.086 0.000 1.068 334 M CA 1.756 57.086 55.300 0.050 0.000 1.109 334 M CB -0.567 32.057 32.600 0.039 0.000 1.342 334 M HN 0.805 nan 8.290 nan 0.000 0.405 335 I N 0.400 121.027 120.570 0.095 0.000 2.185 335 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 335 I C 2.099 178.253 176.117 0.060 0.000 1.088 335 I CA 1.804 63.202 61.300 0.164 0.000 1.347 335 I CB -0.494 37.602 38.000 0.161 0.000 1.041 335 I HN 0.445 nan 8.210 nan 0.000 0.415 336 E N 0.394 120.591 120.200 -0.005 0.000 2.158 336 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 336 E C 2.088 178.659 176.600 -0.049 0.000 0.982 336 E CA 0.622 56.971 56.400 -0.085 0.000 0.823 336 E CB 0.013 29.677 29.700 -0.060 0.000 0.766 336 E HN 0.508 nan 8.360 nan 0.000 0.468 337 K N 0.572 120.996 120.400 0.041 0.000 2.031 337 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 337 K C 2.104 178.829 176.600 0.209 0.000 1.049 337 K CA 0.610 56.981 56.287 0.139 0.000 0.939 337 K CB -0.102 32.488 32.500 0.150 0.000 0.717 337 K HN 0.012 nan 8.250 nan 0.000 0.438 338 L N 2.149 123.478 121.223 0.176 0.000 2.043 338 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 338 L C 2.370 179.363 176.870 0.205 0.000 1.075 338 L CA 1.738 56.727 54.840 0.248 0.000 0.752 338 L CB -0.722 41.531 42.059 0.325 0.000 0.891 338 L HN 0.153 nan 8.230 nan 0.000 0.432 339 K N -0.394 119.959 120.400 -0.078 0.000 2.025 339 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 339 K C 2.262 178.760 176.600 -0.169 0.000 1.049 339 K CA 1.488 57.520 56.287 -0.426 0.000 0.933 339 K CB -0.044 31.871 32.500 -0.976 0.000 0.714 339 K HN 0.186 nan 8.250 nan 0.000 0.438 340 K N -0.205 120.115 120.400 -0.133 0.000 2.009 340 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 340 K C 1.886 178.363 176.600 -0.205 0.000 1.049 340 K CA 1.766 57.937 56.287 -0.194 0.000 0.929 340 K CB -0.203 32.147 32.500 -0.249 0.000 0.714 340 K HN 0.103 nan 8.250 nan 0.000 0.440 341 F N 1.018 120.951 119.950 -0.029 0.000 2.293 341 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 341 F C 2.600 178.413 175.800 0.022 0.000 1.089 341 F CA 1.558 59.551 58.000 -0.013 0.000 1.377 341 F CB -0.306 38.683 39.000 -0.018 0.000 1.051 341 F HN 0.243 nan 8.300 nan 0.000 0.511 342 T N -2.870 111.812 114.554 0.213 0.000 2.951 342 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 342 T C 1.721 176.496 174.700 0.126 0.000 1.073 342 T CA 0.758 62.972 62.100 0.189 0.000 1.134 342 T CB -0.214 68.809 68.868 0.259 0.000 0.884 342 T HN 0.168 nan 8.240 nan 0.000 0.479 343 Q N 0.603 120.441 119.800 0.063 0.000 2.297 343 Q HA 0.245 4.585 4.340 -0.000 0.000 0.204 343 Q C 0.802 176.809 176.000 0.011 0.000 0.962 343 Q CA 0.298 56.116 55.803 0.024 0.000 0.879 343 Q CB -0.246 28.475 28.738 -0.029 0.000 0.947 343 Q HN 0.630 nan 8.270 nan 0.000 0.462 344 I N 3.788 124.362 120.570 0.005 0.000 2.556 344 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 344 I C -2.068 174.088 176.117 0.065 0.000 1.114 344 I CA -1.705 59.600 61.300 0.009 0.000 1.418 344 I CB 0.630 38.620 38.000 -0.018 0.000 1.394 344 I HN -0.120 nan 8.210 nan 0.000 0.552 345 P HA 0.319 nan 4.420 nan 0.000 0.287 345 P C -0.407 177.055 177.300 0.271 0.000 1.281 345 P CA -0.299 62.907 63.100 0.178 0.000 0.781 345 P CB 1.329 33.115 31.700 0.142 0.000 0.903 346 G N 3.898 112.815 108.800 0.195 0.000 2.078 346 G HA2 0.454 4.414 3.960 -0.000 0.000 0.297 346 G HA3 0.454 4.414 3.960 -0.000 0.000 0.297 346 G C -0.430 174.391 174.900 -0.130 0.000 1.370 346 G CA -0.625 44.478 45.100 0.005 0.000 1.222 346 G HN 0.564 nan 8.290 nan 0.000 0.586 347 I N -0.349 119.970 120.570 -0.417 0.000 3.156 347 I HA 0.658 4.828 4.170 -0.000 0.000 0.306 347 I C 0.681 176.716 176.117 -0.137 0.000 1.048 347 I CA -0.705 60.442 61.300 -0.255 0.000 1.207 347 I CB 0.838 38.646 38.000 -0.320 0.000 1.456 347 I HN 0.291 nan 8.210 nan 0.000 0.616 348 S N 1.933 117.599 115.700 -0.055 0.000 2.593 348 S HA 0.254 4.724 4.470 -0.000 0.000 0.300 348 S C 1.119 175.728 174.600 0.015 0.000 1.267 348 S CA 0.587 58.778 58.200 -0.014 0.000 1.065 348 S CB 0.102 63.296 63.200 -0.010 0.000 0.807 348 S HN 1.341 nan 8.310 nan 0.000 0.499 349 G N 2.230 110.998 108.800 -0.054 0.000 2.205 349 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 349 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 349 G C -0.036 174.629 174.900 -0.391 0.000 0.980 349 G CA 0.226 45.217 45.100 -0.181 0.000 0.632 349 G HN 0.740 nan 8.290 nan 0.000 0.533 350 Y N 0.305 120.448 120.300 -0.262 0.000 2.577 350 Y HA 0.513 5.063 4.550 -0.000 0.000 0.307 350 Y C 0.982 176.727 175.900 -0.257 0.000 0.940 350 Y CA -0.447 57.450 58.100 -0.339 0.000 1.132 350 Y CB 0.738 38.703 38.460 -0.826 0.000 1.184 350 Y HN 0.213 nan 8.280 nan 0.000 0.611 351 E N -0.344 119.826 120.200 -0.048 0.000 2.465 351 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 351 E C 1.175 177.781 176.600 0.011 0.000 1.053 351 E CA 0.150 56.544 56.400 -0.010 0.000 0.869 351 E CB 0.226 29.925 29.700 -0.002 0.000 0.977 351 E HN 0.465 nan 8.360 nan 0.000 0.483 352 E N 0.738 120.948 120.200 0.018 0.000 2.048 352 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 352 E C 1.777 178.392 176.600 0.025 0.000 1.021 352 E CA 1.305 57.718 56.400 0.020 0.000 0.825 352 E CB -0.108 29.616 29.700 0.039 0.000 0.756 352 E HN 0.113 nan 8.360 nan 0.000 0.454 353 R N -0.126 120.407 120.500 0.055 0.000 2.096 353 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 353 R C 2.255 178.563 176.300 0.014 0.000 1.139 353 R CA 1.725 57.848 56.100 0.038 0.000 0.952 353 R CB -0.483 29.860 30.300 0.073 0.000 0.854 353 R HN 0.159 nan 8.270 nan 0.000 0.436 354 I N -0.052 120.539 120.570 0.036 0.000 2.179 354 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 354 I C 2.497 178.623 176.117 0.014 0.000 1.088 354 I CA 1.378 62.709 61.300 0.052 0.000 1.357 354 I CB -0.459 37.588 38.000 0.078 0.000 1.051 354 I HN 0.098 nan 8.210 nan 0.000 0.409 355 R N 0.795 121.286 120.500 -0.016 0.000 2.080 355 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 355 R C 2.269 178.507 176.300 -0.104 0.000 1.137 355 R CA 1.580 57.639 56.100 -0.068 0.000 0.943 355 R CB -0.131 30.145 30.300 -0.040 0.000 0.846 355 R HN 0.276 nan 8.270 nan 0.000 0.431 356 E N 0.462 120.621 120.200 -0.068 0.000 2.085 356 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 356 E C 1.844 178.388 176.600 -0.093 0.000 0.994 356 E CA 1.324 57.677 56.400 -0.078 0.000 0.801 356 E CB -0.220 29.454 29.700 -0.043 0.000 0.743 356 E HN 0.354 nan 8.360 nan 0.000 0.453 357 E N 0.785 120.938 120.200 -0.077 0.000 2.153 357 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 357 E C 2.045 178.634 176.600 -0.018 0.000 0.988 357 E CA 0.679 57.021 56.400 -0.096 0.000 0.811 357 E CB -0.240 29.341 29.700 -0.199 0.000 0.746 357 E HN 0.271 nan 8.360 nan 0.000 0.466 358 I N -0.112 120.452 120.570 -0.010 0.000 2.286 358 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 358 I C 2.213 178.181 176.117 -0.248 0.000 1.104 358 I CA 0.703 61.919 61.300 -0.140 0.000 1.397 358 I CB -0.233 37.451 38.000 -0.526 0.000 1.072 358 I HN 0.135 nan 8.210 nan 0.000 0.417 359 I N 1.244 121.636 120.570 -0.295 0.000 2.099 359 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 359 I C 2.772 178.763 176.117 -0.210 0.000 1.066 359 I CA 1.524 62.579 61.300 -0.410 0.000 1.324 359 I CB -0.462 37.233 38.000 -0.508 0.000 1.037 359 I HN 0.301 nan 8.210 nan 0.000 0.401 360 R N 1.270 121.697 120.500 -0.122 0.000 2.341 360 R HA -0.181 4.159 4.340 -0.000 0.000 0.213 360 R C 1.547 177.846 176.300 -0.003 0.000 1.082 360 R CA 1.622 57.694 56.100 -0.046 0.000 1.017 360 R CB -0.391 29.883 30.300 -0.043 0.000 0.860 360 R HN 0.480 nan 8.270 nan 0.000 0.473 361 E N 0.896 121.093 120.200 -0.004 0.000 2.460 361 E HA 0.029 4.379 4.350 -0.000 0.000 0.200 361 E C 1.397 178.039 176.600 0.069 0.000 1.011 361 E CA 0.170 56.600 56.400 0.050 0.000 0.912 361 E CB 0.269 30.023 29.700 0.089 0.000 0.953 361 E HN 0.582 nan 8.360 nan 0.000 0.494 362 I N -3.085 117.503 120.570 0.030 0.000 4.181 362 I HA 0.224 4.394 4.170 -0.000 0.000 0.331 362 I C 1.569 177.829 176.117 0.238 0.000 1.312 362 I CA -0.218 61.145 61.300 0.105 0.000 1.146 362 I CB 0.268 38.260 38.000 -0.014 0.000 1.074 362 I HN -0.198 nan 8.210 nan 0.000 0.402 363 K N 1.549 122.050 120.400 0.168 0.000 2.107 363 K HA -0.204 4.116 4.320 -0.000 0.000 0.211 363 K C 0.673 177.375 176.600 0.170 0.000 1.049 363 K CA 2.157 58.571 56.287 0.211 0.000 0.927 363 K CB -0.431 32.165 32.500 0.159 0.000 0.714 363 K HN 0.460 nan 8.250 nan 0.000 0.452 364 D N -1.038 119.442 120.400 0.134 0.000 2.323 364 D HA 0.000 4.640 4.640 -0.000 0.000 0.239 364 D C 0.663 176.733 176.300 -0.384 0.000 1.129 364 D CA 0.688 54.618 54.000 -0.117 0.000 0.865 364 D CB 0.067 40.724 40.800 -0.237 0.000 0.913 364 D HN 0.181 nan 8.370 nan 0.000 0.517 365 F N 0.012 119.984 119.950 0.037 0.000 2.557 365 F HA 0.360 4.887 4.527 -0.000 0.000 0.300 365 F C 0.770 176.597 175.800 0.045 0.000 0.867 365 F CA -0.340 57.678 58.000 0.029 0.000 1.085 365 F CB 0.410 39.413 39.000 0.005 0.000 0.907 365 F HN -0.156 nan 8.300 nan 0.000 0.700 366 A N -0.337 122.648 122.820 0.274 0.000 2.515 366 A HA 0.583 4.903 4.320 -0.000 0.000 0.296 366 A C -1.324 176.389 177.584 0.215 0.000 1.094 366 A CA -0.668 51.493 52.037 0.206 0.000 0.718 366 A CB 0.799 19.914 19.000 0.191 0.000 1.307 366 A HN -0.049 nan 8.150 nan 0.000 0.408 367 D N 0.141 120.632 120.400 0.153 0.000 2.360 367 D HA 0.495 5.134 4.640 -0.000 0.000 0.242 367 D C -0.584 175.829 176.300 0.188 0.000 1.184 367 D CA 1.136 55.190 54.000 0.090 0.000 0.930 367 D CB 0.608 41.422 40.800 0.024 0.000 1.161 367 D HN 0.520 nan 8.370 nan 0.000 0.447 368 Y N -2.176 118.184 120.300 0.100 0.000 2.655 368 Y HA 0.610 5.160 4.550 -0.000 0.000 0.336 368 Y C -0.864 175.101 175.900 0.108 0.000 1.154 368 Y CA -1.242 56.928 58.100 0.116 0.000 1.055 368 Y CB 1.635 40.158 38.460 0.106 0.000 1.295 368 Y HN 0.112 nan 8.280 nan 0.000 0.465 369 K N 1.112 121.699 120.400 0.313 0.000 2.469 369 K HA 0.761 5.081 4.320 -0.000 0.000 0.254 369 K C -2.255 174.512 176.600 0.277 0.000 0.939 369 K CA -0.952 55.462 56.287 0.212 0.000 0.812 369 K CB 2.803 35.415 32.500 0.187 0.000 1.301 369 K HN 0.701 nan 8.250 nan 0.000 0.433 370 V N 3.151 123.191 119.914 0.210 0.000 2.444 370 V HA 0.165 4.285 4.120 -0.000 0.000 0.294 370 V C -0.372 175.778 176.094 0.094 0.000 1.022 370 V CA -0.904 61.490 62.300 0.157 0.000 0.850 370 V CB 1.570 33.481 31.823 0.148 0.000 0.992 370 V HN 0.809 nan 8.190 nan 0.000 0.426 371 D N 2.893 123.328 120.400 0.058 0.000 2.362 371 D HA 0.208 4.848 4.640 -0.000 0.000 0.238 371 D C 1.171 177.403 176.300 -0.114 0.000 1.212 371 D CA 0.600 54.593 54.000 -0.012 0.000 0.902 371 D CB 1.598 42.332 40.800 -0.110 0.000 1.180 371 D HN 0.618 nan 8.370 nan 0.000 0.445 372 A N 1.791 124.513 122.820 -0.163 0.000 2.070 372 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 372 A C 2.068 179.426 177.584 -0.377 0.000 1.159 372 A CA 0.904 52.830 52.037 -0.185 0.000 0.656 372 A CB -0.351 18.648 19.000 -0.000 0.000 0.800 372 A HN 0.654 nan 8.150 nan 0.000 0.453 373 I N -3.200 116.948 120.570 -0.704 0.000 3.708 373 I HA 0.289 4.459 4.170 -0.000 0.000 0.302 373 I C 1.318 177.253 176.117 -0.303 0.000 1.255 373 I CA 1.122 62.090 61.300 -0.552 0.000 1.362 373 I CB 0.591 38.136 38.000 -0.758 0.000 1.100 373 I HN 0.393 nan 8.210 nan 0.000 0.434 374 G N 0.693 109.347 108.800 -0.243 0.000 2.273 374 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.162 374 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.162 374 G C -0.258 174.618 174.900 -0.040 0.000 1.006 374 G CA -0.487 44.547 45.100 -0.112 0.000 0.704 374 G HN 0.261 nan 8.290 nan 0.000 0.487 375 N N 0.400 119.078 118.700 -0.037 0.000 2.395 375 N HA 0.300 5.040 4.740 -0.000 0.000 0.246 375 N C -0.327 175.245 175.510 0.104 0.000 1.246 375 N CA 0.277 53.362 53.050 0.058 0.000 0.879 375 N CB 1.604 40.143 38.487 0.087 0.000 1.098 375 N HN 0.384 nan 8.380 nan 0.000 0.444 376 L N 3.165 124.492 121.223 0.173 0.000 2.298 376 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 376 L C -1.039 176.008 176.870 0.294 0.000 1.013 376 L CA -0.395 54.580 54.840 0.225 0.000 0.824 376 L CB 0.611 42.781 42.059 0.184 0.000 1.221 376 L HN 0.370 nan 8.230 nan 0.000 0.418 377 I N 5.424 126.145 120.570 0.252 0.000 2.474 377 I HA 0.536 4.705 4.170 -0.000 0.000 0.294 377 I C -0.741 175.533 176.117 0.261 0.000 1.005 377 I CA -0.628 60.788 61.300 0.193 0.000 1.113 377 I CB 2.071 40.136 38.000 0.109 0.000 1.289 377 I HN 0.220 nan 8.210 nan 0.000 0.436 378 V N 5.391 125.458 119.914 0.254 0.000 2.443 378 V HA 0.340 4.460 4.120 -0.000 0.000 0.293 378 V C -0.405 175.856 176.094 0.278 0.000 1.021 378 V CA -0.688 61.785 62.300 0.288 0.000 0.848 378 V CB 1.518 33.529 31.823 0.314 0.000 0.998 378 V HN 0.679 nan 8.190 nan 0.000 0.424 379 E N 5.311 125.651 120.200 0.234 0.000 2.174 379 E HA 0.556 4.906 4.350 -0.000 0.000 0.282 379 E C -1.081 175.644 176.600 0.209 0.000 0.992 379 E CA -0.474 56.054 56.400 0.212 0.000 0.803 379 E CB 1.916 31.732 29.700 0.194 0.000 1.090 379 E HN 0.509 nan 8.360 nan 0.000 0.396 380 L N 3.239 124.598 121.223 0.227 0.000 2.280 380 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 380 L C 0.642 177.597 176.870 0.141 0.000 1.023 380 L CA -0.339 54.618 54.840 0.195 0.000 0.819 380 L CB 0.923 43.134 42.059 0.253 0.000 1.212 380 L HN 0.874 nan 8.230 nan 0.000 0.420 381 G N 3.437 112.308 108.800 0.117 0.000 2.500 381 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.209 381 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.209 381 G C -1.037 173.913 174.900 0.083 0.000 1.283 381 G CA -0.625 44.532 45.100 0.095 0.000 0.960 381 G HN 0.602 nan 8.290 nan 0.000 0.528 382 E N -1.199 119.042 120.200 0.069 0.000 2.412 382 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 382 E C 0.397 177.025 176.600 0.047 0.000 0.984 382 E CA 0.394 56.829 56.400 0.058 0.000 0.788 382 E CB 1.880 31.612 29.700 0.052 0.000 1.277 382 E HN 2.418 nan 8.360 nan 0.000 0.455 383 G N 1.812 110.635 108.800 0.038 0.000 2.516 383 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 383 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 383 G C -0.892 174.018 174.900 0.016 0.000 1.165 383 G CA -0.533 44.582 45.100 0.025 0.000 1.013 383 G HN 0.479 nan 8.290 nan 0.000 0.590 384 E N 1.975 122.176 120.200 0.001 0.000 2.360 384 E HA 0.257 4.606 4.350 -0.000 0.000 0.269 384 E C 0.091 176.678 176.600 -0.021 0.000 1.022 384 E CA 0.005 56.390 56.400 -0.025 0.000 0.887 384 E CB 0.690 30.362 29.700 -0.048 0.000 0.990 384 E HN 0.493 nan 8.360 nan 0.000 0.426 385 E N 2.435 122.615 120.200 -0.033 0.000 2.081 385 E HA -0.033 4.317 4.350 -0.000 0.000 0.270 385 E C 0.944 177.494 176.600 -0.082 0.000 1.180 385 E CA 0.111 56.499 56.400 -0.019 0.000 0.926 385 E CB 0.577 30.297 29.700 0.032 0.000 1.035 385 E HN 0.354 nan 8.360 nan 0.000 0.418 386 R N 3.866 124.333 120.500 -0.055 0.000 2.103 386 R HA 0.177 4.517 4.340 -0.000 0.000 0.212 386 R C 0.272 176.565 176.300 -0.011 0.000 1.107 386 R CA 0.523 56.593 56.100 -0.050 0.000 1.025 386 R CB 0.593 30.901 30.300 0.014 0.000 0.929 386 R HN 0.391 nan 8.270 nan 0.000 0.456 387 I N 1.930 122.466 120.570 -0.057 0.000 2.545 387 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 387 I C -1.046 174.874 176.117 -0.328 0.000 1.040 387 I CA -0.905 60.297 61.300 -0.163 0.000 1.068 387 I CB 2.469 40.324 38.000 -0.242 0.000 1.251 387 I HN 0.090 nan 8.210 nan 0.000 0.424 388 L N 5.841 126.807 121.223 -0.428 0.000 2.341 388 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 388 L C -1.629 174.880 176.870 -0.601 0.000 1.005 388 L CA -0.472 54.080 54.840 -0.480 0.000 0.818 388 L CB 1.833 43.597 42.059 -0.493 0.000 1.259 388 L HN 0.469 nan 8.230 nan 0.000 0.418 389 F N 4.458 124.185 119.950 -0.372 0.000 2.482 389 F HA 0.551 5.078 4.527 -0.000 0.000 0.331 389 F C 0.111 175.746 175.800 -0.275 0.000 1.115 389 F CA -0.505 57.329 58.000 -0.277 0.000 0.955 389 F CB 2.096 40.881 39.000 -0.359 0.000 1.136 389 F HN 0.291 nan 8.300 nan 0.000 0.452 390 M N 3.210 122.801 119.600 -0.014 0.000 2.326 390 M HA 0.745 5.225 4.480 -0.000 0.000 0.306 390 M C -1.010 175.258 176.300 -0.053 0.000 1.054 390 M CA -0.641 54.614 55.300 -0.074 0.000 0.922 390 M CB 2.370 34.942 32.600 -0.046 0.000 1.632 390 M HN 0.642 nan 8.290 nan 0.000 0.436 391 A N 1.570 124.319 122.820 -0.118 0.000 2.381 391 A HA 0.687 5.007 4.320 -0.000 0.000 0.299 391 A C -1.252 176.319 177.584 -0.022 0.000 1.049 391 A CA -0.783 51.187 52.037 -0.111 0.000 0.715 391 A CB 0.469 19.345 19.000 -0.208 0.000 1.222 391 A HN 0.987 nan 8.150 nan 0.000 0.428 392 H N 0.679 119.740 119.070 -0.015 0.000 2.582 392 H HA 0.606 5.162 4.556 -0.000 0.000 0.345 392 H C 0.622 175.978 175.328 0.046 0.000 1.104 392 H CA -0.621 55.446 56.048 0.032 0.000 1.390 392 H CB 0.661 30.445 29.762 0.037 0.000 1.461 392 H HN 0.533 nan 8.280 nan 0.000 0.551 393 M N 0.816 120.499 119.600 0.137 0.000 2.394 393 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 393 M C 0.117 176.481 176.300 0.105 0.000 1.098 393 M CA 0.133 55.483 55.300 0.085 0.000 1.149 393 M CB 0.076 32.731 32.600 0.093 0.000 1.369 393 M HN 0.766 nan 8.290 nan 0.000 0.450 394 D N 2.922 123.429 120.400 0.179 0.000 2.443 394 D HA 0.014 4.654 4.640 -0.000 0.000 0.239 394 D C -0.302 176.111 176.300 0.187 0.000 1.136 394 D CA 0.187 54.272 54.000 0.140 0.000 0.879 394 D CB 0.710 41.565 40.800 0.092 0.000 1.195 394 D HN 0.456 nan 8.370 nan 0.000 0.443 395 E N 1.215 121.465 120.200 0.083 0.000 2.264 395 E HA 0.477 4.827 4.350 -0.000 0.000 0.260 395 E C 0.459 177.051 176.600 -0.014 0.000 0.961 395 E CA -1.194 55.243 56.400 0.062 0.000 0.834 395 E CB 1.565 31.291 29.700 0.044 0.000 1.230 395 E HN 0.601 nan 8.360 nan 0.000 0.412 396 I N -1.433 119.088 120.570 -0.081 0.000 2.779 396 I HA 0.653 4.823 4.170 -0.000 0.000 0.285 396 I C 0.146 176.174 176.117 -0.149 0.000 1.134 396 I CA 0.013 61.235 61.300 -0.131 0.000 1.398 396 I CB 0.740 38.600 38.000 -0.232 0.000 1.404 396 I HN 0.765 nan 8.210 nan 0.000 0.587 397 G N 5.177 113.879 108.800 -0.164 0.000 2.588 397 G HA2 0.529 4.489 3.960 -0.000 0.000 0.281 397 G HA3 0.529 4.489 3.960 -0.000 0.000 0.281 397 G C -1.803 172.968 174.900 -0.215 0.000 1.223 397 G CA -0.709 44.253 45.100 -0.231 0.000 0.871 397 G HN 0.490 nan 8.290 nan 0.000 0.492 398 L N 0.122 121.216 121.223 -0.215 0.000 2.386 398 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 398 L C -0.812 176.016 176.870 -0.072 0.000 0.993 398 L CA -0.791 53.939 54.840 -0.183 0.000 0.819 398 L CB 1.576 43.355 42.059 -0.466 0.000 1.294 398 L HN 0.582 nan 8.230 nan 0.000 0.414 399 L N 4.086 125.320 121.223 0.019 0.000 2.322 399 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 399 L C -0.630 176.311 176.870 0.118 0.000 1.014 399 L CA -0.199 54.659 54.840 0.030 0.000 0.815 399 L CB 1.102 43.181 42.059 0.033 0.000 1.247 399 L HN 0.295 nan 8.230 nan 0.000 0.421 400 I N 4.649 125.271 120.570 0.086 0.000 2.471 400 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 400 I C 1.303 177.495 176.117 0.124 0.000 1.079 400 I CA 0.241 61.616 61.300 0.124 0.000 1.398 400 I CB 0.770 38.810 38.000 0.067 0.000 1.403 400 I HN 0.852 nan 8.210 nan 0.000 0.530 401 T N 1.613 116.254 114.554 0.145 0.000 2.990 401 T HA 0.429 4.779 4.350 -0.000 0.000 0.249 401 T C 0.715 175.471 174.700 0.092 0.000 1.039 401 T CA 0.231 62.402 62.100 0.117 0.000 1.036 401 T CB 0.772 69.718 68.868 0.130 0.000 0.994 401 T HN 0.772 nan 8.240 nan 0.000 0.489 402 G N 0.539 109.394 108.800 0.091 0.000 2.451 402 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 402 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 402 G C -2.328 172.611 174.900 0.066 0.000 1.427 402 G CA -0.955 44.186 45.100 0.069 0.000 0.792 402 G HN 0.163 nan 8.290 nan 0.000 0.498 403 I N 1.349 121.949 120.570 0.050 0.000 2.404 403 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 403 I C 1.216 177.355 176.117 0.036 0.000 0.992 403 I CA -0.667 60.660 61.300 0.045 0.000 1.149 403 I CB 1.730 39.751 38.000 0.035 0.000 1.315 403 I HN 0.737 nan 8.210 nan 0.000 0.446 404 T N 0.544 115.120 114.554 0.036 0.000 2.748 404 T HA 0.095 4.445 4.350 -0.000 0.000 0.304 404 T C 0.873 175.586 174.700 0.021 0.000 1.041 404 T CA -0.378 61.739 62.100 0.027 0.000 1.033 404 T CB 0.558 69.443 68.868 0.027 0.000 0.995 404 T HN 0.531 nan 8.240 nan 0.000 0.536 405 D N 0.808 121.218 120.400 0.017 0.000 2.221 405 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 405 D C 1.588 177.896 176.300 0.013 0.000 0.982 405 D CA 1.313 55.321 54.000 0.013 0.000 0.857 405 D CB -0.052 40.754 40.800 0.010 0.000 0.934 405 D HN 0.741 nan 8.370 nan 0.000 0.475 406 E N -0.925 119.284 120.200 0.015 0.000 2.479 406 E HA 0.305 4.655 4.350 -0.000 0.000 0.193 406 E C 1.289 177.898 176.600 0.015 0.000 1.049 406 E CA 0.402 56.810 56.400 0.013 0.000 0.870 406 E CB 0.366 30.073 29.700 0.013 0.000 0.944 406 E HN 0.211 nan 8.360 nan 0.000 0.492 407 G N 0.681 109.492 108.800 0.018 0.000 2.141 407 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 407 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 407 G C 0.128 175.043 174.900 0.024 0.000 0.982 407 G CA -0.130 44.981 45.100 0.019 0.000 0.662 407 G HN 0.045 nan 8.290 nan 0.000 0.527 408 K N -0.024 120.395 120.400 0.032 0.000 2.090 408 K HA 0.644 4.964 4.320 -0.000 0.000 0.250 408 K C 0.615 177.253 176.600 0.063 0.000 1.004 408 K CA -0.542 55.772 56.287 0.046 0.000 0.919 408 K CB 1.150 33.680 32.500 0.050 0.000 1.045 408 K HN 0.249 nan 8.250 nan 0.000 0.471 409 L N 2.663 123.941 121.223 0.092 0.000 2.272 409 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 409 L C 0.634 177.623 176.870 0.198 0.000 1.032 409 L CA -0.637 54.278 54.840 0.124 0.000 0.810 409 L CB 0.959 43.087 42.059 0.114 0.000 1.205 409 L HN 0.306 nan 8.230 nan 0.000 0.422 410 R N 2.931 123.522 120.500 0.153 0.000 2.531 410 R HA 0.651 4.991 4.340 -0.000 0.000 0.273 410 R C -0.776 175.673 176.300 0.247 0.000 1.070 410 R CA -0.212 55.966 56.100 0.129 0.000 1.112 410 R CB 1.128 31.464 30.300 0.060 0.000 1.049 410 R HN 0.503 nan 8.270 nan 0.000 0.508 411 F N -1.729 118.322 119.950 0.167 0.000 2.715 411 F HA 0.629 5.156 4.527 -0.000 0.000 0.318 411 F C -0.959 174.993 175.800 0.254 0.000 1.141 411 F CA -1.378 56.715 58.000 0.155 0.000 0.950 411 F CB 1.364 40.419 39.000 0.093 0.000 1.374 411 F HN 0.226 nan 8.300 nan 0.000 0.477 412 R N 1.465 122.191 120.500 0.377 0.000 2.795 412 R HA 0.493 4.833 4.340 -0.000 0.000 0.275 412 R C -1.496 174.822 176.300 0.031 0.000 0.981 412 R CA -0.861 55.264 56.100 0.041 0.000 0.917 412 R CB 2.465 32.772 30.300 0.012 0.000 1.202 412 R HN 0.931 nan 8.270 nan 0.000 0.469 413 K N 1.260 121.478 120.400 -0.302 0.000 2.144 413 K HA 0.375 4.695 4.320 -0.000 0.000 0.270 413 K C -0.785 175.723 176.600 -0.152 0.000 1.005 413 K CA -0.626 55.552 56.287 -0.182 0.000 0.932 413 K CB 1.736 34.078 32.500 -0.263 0.000 1.021 413 K HN 0.198 nan 8.250 nan 0.000 0.462 414 V N 1.950 121.803 119.914 -0.101 0.000 2.376 414 V HA 0.533 4.653 4.120 -0.000 0.000 0.287 414 V C 0.182 176.240 176.094 -0.059 0.000 1.015 414 V CA -0.397 61.859 62.300 -0.073 0.000 0.834 414 V CB 0.664 32.451 31.823 -0.061 0.000 1.001 414 V HN 1.072 nan 8.190 nan 0.000 0.428 415 G N 3.705 112.486 108.800 -0.031 0.000 2.746 415 G HA2 0.196 4.156 3.960 -0.000 0.000 0.685 415 G HA3 0.196 4.156 3.960 -0.000 0.000 0.685 415 G C 0.108 175.036 174.900 0.047 0.000 1.350 415 G CA -0.491 44.620 45.100 0.018 0.000 0.837 415 G HN 1.396 nan 8.290 nan 0.000 0.564 416 G N -0.529 108.367 108.800 0.160 0.000 2.360 416 G HA2 0.591 4.551 3.960 -0.000 0.000 0.279 416 G HA3 0.591 4.551 3.960 -0.000 0.000 0.279 416 G C 0.078 175.126 174.900 0.247 0.000 1.189 416 G CA -0.147 45.064 45.100 0.185 0.000 0.941 416 G HN 0.965 nan 8.290 nan 0.000 0.445 417 I N 2.139 122.797 120.570 0.146 0.000 2.499 417 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 417 I C -0.794 175.420 176.117 0.163 0.000 1.048 417 I CA -1.053 60.347 61.300 0.167 0.000 1.062 417 I CB 2.334 40.413 38.000 0.132 0.000 1.238 417 I HN 0.328 nan 8.210 nan 0.000 0.426 418 D N 5.314 125.818 120.400 0.174 0.000 2.434 418 D HA -0.039 4.601 4.640 -0.000 0.000 0.252 418 D C 0.801 177.201 176.300 0.167 0.000 1.185 418 D CA 0.392 54.481 54.000 0.148 0.000 0.886 418 D CB 1.073 41.948 40.800 0.126 0.000 1.148 418 D HN 0.428 nan 8.370 nan 0.000 0.483 419 D N 3.518 124.020 120.400 0.169 0.000 2.228 419 D HA -0.162 4.478 4.640 -0.000 0.000 0.203 419 D C 1.739 178.131 176.300 0.154 0.000 0.988 419 D CA 0.849 54.965 54.000 0.193 0.000 0.864 419 D CB 0.103 41.006 40.800 0.172 0.000 0.928 419 D HN 0.513 nan 8.370 nan 0.000 0.469 420 R N -0.171 120.392 120.500 0.105 0.000 2.241 420 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 420 R C 1.813 178.173 176.300 0.100 0.000 1.101 420 R CA 0.400 56.546 56.100 0.076 0.000 0.995 420 R CB -0.069 30.258 30.300 0.044 0.000 0.870 420 R HN 0.262 nan 8.270 nan 0.000 0.463 421 L N 0.334 121.626 121.223 0.115 0.000 2.591 421 L HA 0.049 4.389 4.340 -0.000 0.000 0.228 421 L C 1.398 178.314 176.870 0.077 0.000 1.133 421 L CA 0.222 55.096 54.840 0.056 0.000 0.880 421 L CB 0.084 42.173 42.059 0.050 0.000 1.033 421 L HN 0.169 nan 8.230 nan 0.000 0.450 422 L N -1.732 119.633 121.223 0.236 0.000 2.554 422 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 422 L C 0.497 177.534 176.870 0.279 0.000 1.104 422 L CA -0.080 54.964 54.840 0.340 0.000 0.866 422 L CB -0.054 42.253 42.059 0.413 0.000 1.047 422 L HN 0.096 nan 8.230 nan 0.000 0.468 423 Y N 1.483 121.835 120.300 0.088 0.000 2.336 423 Y HA 0.469 5.019 4.550 0.000 0.000 0.335 423 Y C 1.028 176.944 175.900 0.026 0.000 1.046 423 Y CA -0.471 57.668 58.100 0.064 0.000 1.198 423 Y CB 0.978 39.466 38.460 0.046 0.000 1.182 423 Y HN 0.139 nan 8.280 nan 0.000 0.502 424 G N 5.897 114.447 108.800 -0.417 0.000 2.367 424 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.295 424 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.295 424 G C -0.530 174.279 174.900 -0.152 0.000 1.019 424 G CA -0.199 44.700 45.100 -0.335 0.000 1.224 424 G HN 0.546 nan 8.290 nan 0.000 0.510 425 R N 0.149 120.581 120.500 -0.114 0.000 2.574 425 R HA 0.324 4.664 4.340 -0.000 0.000 0.288 425 R C -0.176 176.093 176.300 -0.052 0.000 1.004 425 R CA -0.877 55.198 56.100 -0.042 0.000 0.895 425 R CB 1.196 31.516 30.300 0.034 0.000 1.191 425 R HN 0.511 nan 8.270 nan 0.000 0.444 426 H N 1.773 120.844 119.070 0.003 0.000 2.764 426 H HA 0.248 4.803 4.556 -0.000 0.000 0.341 426 H C 0.397 175.758 175.328 0.054 0.000 1.072 426 H CA 0.198 56.249 56.048 0.006 0.000 1.444 426 H CB 1.301 31.048 29.762 -0.025 0.000 1.458 426 H HN 0.345 nan 8.280 nan 0.000 0.572 427 V N 1.153 121.138 119.914 0.118 0.000 3.040 427 V HA 0.431 4.551 4.120 -0.000 0.000 0.312 427 V C -0.217 175.873 176.094 -0.008 0.000 1.115 427 V CA -1.247 61.083 62.300 0.050 0.000 0.998 427 V CB 2.495 34.288 31.823 -0.051 0.000 1.042 427 V HN 0.602 nan 8.190 nan 0.000 0.433 428 N N 1.279 119.942 118.700 -0.061 0.000 2.425 428 N HA 0.532 5.272 4.740 -0.000 0.000 0.268 428 N C -0.790 174.605 175.510 -0.191 0.000 0.991 428 N CA -0.228 52.759 53.050 -0.105 0.000 0.931 428 N CB 1.858 40.285 38.487 -0.100 0.000 1.130 428 N HN 0.672 nan 8.380 nan 0.000 0.493 429 V N 2.993 122.794 119.914 -0.189 0.000 2.368 429 V HA 0.168 4.288 4.120 -0.000 0.000 0.266 429 V C 0.361 176.257 176.094 -0.330 0.000 1.045 429 V CA -0.711 61.437 62.300 -0.254 0.000 0.899 429 V CB 1.046 32.770 31.823 -0.164 0.000 1.006 429 V HN 0.283 nan 8.190 nan 0.000 0.470 430 V N 5.850 125.409 119.914 -0.593 0.000 2.372 430 V HA 0.316 4.436 4.120 -0.000 0.000 0.261 430 V C 0.830 176.652 176.094 -0.453 0.000 1.055 430 V CA 0.008 61.913 62.300 -0.659 0.000 0.930 430 V CB 0.823 31.858 31.823 -1.313 0.000 1.031 430 V HN 1.033 nan 8.190 nan 0.000 0.479 431 T N 0.867 115.290 114.554 -0.218 0.000 2.889 431 T HA 0.416 4.766 4.350 -0.000 0.000 0.278 431 T C 0.877 175.558 174.700 -0.031 0.000 0.995 431 T CA -0.586 61.455 62.100 -0.098 0.000 0.966 431 T CB 1.632 70.459 68.868 -0.068 0.000 1.237 431 T HN 0.519 nan 8.240 nan 0.000 0.591 432 E N 0.028 120.235 120.200 0.011 0.000 2.150 432 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 432 E C 1.694 178.301 176.600 0.013 0.000 0.985 432 E CA 0.873 57.293 56.400 0.034 0.000 0.814 432 E CB -0.055 29.670 29.700 0.043 0.000 0.752 432 E HN 0.592 nan 8.360 nan 0.000 0.466 433 K N -0.125 120.273 120.400 -0.003 0.000 2.404 433 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 433 K C 0.447 177.035 176.600 -0.019 0.000 1.023 433 K CA 0.251 56.534 56.287 -0.008 0.000 1.094 433 K CB 1.216 33.711 32.500 -0.008 0.000 0.841 433 K HN 0.164 nan 8.250 nan 0.000 0.523 434 G N 0.756 109.536 108.800 -0.033 0.000 2.302 434 G HA2 0.033 3.992 3.960 -0.000 0.000 0.264 434 G HA3 0.033 3.992 3.960 -0.000 0.000 0.264 434 G C -1.680 173.173 174.900 -0.078 0.000 1.335 434 G CA -1.096 43.976 45.100 -0.046 0.000 0.982 434 G HN -0.002 nan 8.290 nan 0.000 0.473 435 I N 1.059 121.581 120.570 -0.080 0.000 2.404 435 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 435 I C -0.087 175.982 176.117 -0.081 0.000 0.992 435 I CA -0.705 60.532 61.300 -0.105 0.000 1.149 435 I CB 1.600 39.539 38.000 -0.102 0.000 1.315 435 I HN 0.322 nan 8.210 nan 0.000 0.446 436 L N 4.846 126.016 121.223 -0.089 0.000 2.334 436 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 436 L C -0.457 176.379 176.870 -0.057 0.000 1.013 436 L CA -0.951 53.852 54.840 -0.062 0.000 0.816 436 L CB 1.605 43.630 42.059 -0.056 0.000 1.278 436 L HN 0.487 nan 8.230 nan 0.000 0.431 437 D N 1.324 121.706 120.400 -0.030 0.000 2.304 437 D HA 0.490 5.130 4.640 -0.000 0.000 0.247 437 D C -0.064 176.232 176.300 -0.008 0.000 1.089 437 D CA 0.071 54.068 54.000 -0.006 0.000 0.910 437 D CB 2.340 43.154 40.800 0.023 0.000 1.199 437 D HN 0.697 nan 8.370 nan 0.000 0.426 438 G N -0.675 108.124 108.800 -0.002 0.000 2.708 438 G HA2 0.580 4.540 3.960 -0.000 0.000 0.289 438 G HA3 0.580 4.540 3.960 -0.000 0.000 0.289 438 G C -1.073 173.802 174.900 -0.042 0.000 1.416 438 G CA -0.689 44.397 45.100 -0.023 0.000 0.829 438 G HN 0.432 nan 8.290 nan 0.000 0.480 439 V N -2.100 117.769 119.914 -0.075 0.000 2.888 439 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 439 V C -0.741 175.309 176.094 -0.073 0.000 1.114 439 V CA -1.104 61.112 62.300 -0.141 0.000 0.940 439 V CB 1.674 33.342 31.823 -0.258 0.000 1.021 439 V HN 0.741 nan 8.190 nan 0.000 0.426 440 I N 3.875 124.410 120.570 -0.059 0.000 2.304 440 I HA 0.604 4.774 4.170 -0.000 0.000 0.291 440 I C 1.281 177.339 176.117 -0.098 0.000 1.018 440 I CA -0.020 61.280 61.300 0.000 0.000 1.260 440 I CB 1.312 39.367 38.000 0.092 0.000 1.390 440 I HN 0.986 nan 8.210 nan 0.000 0.475 441 G N 4.527 113.271 108.800 -0.092 0.000 2.653 441 G HA2 0.604 4.564 3.960 -0.000 0.000 0.265 441 G HA3 0.604 4.564 3.960 -0.000 0.000 0.265 441 G C -0.673 174.010 174.900 -0.362 0.000 1.237 441 G CA -0.259 44.741 45.100 -0.167 0.000 0.946 441 G HN 0.764 nan 8.290 nan 0.000 0.522 442 A N -0.711 121.897 122.820 -0.353 0.000 2.486 442 A HA 0.696 5.016 4.320 -0.000 0.000 0.300 442 A C -0.112 177.416 177.584 -0.093 0.000 1.048 442 A CA -0.553 51.197 52.037 -0.479 0.000 0.696 442 A CB 1.437 20.074 19.000 -0.604 0.000 1.278 442 A HN 0.682 nan 8.150 nan 0.000 0.405 443 T N 4.969 119.574 114.554 0.086 0.000 2.761 443 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 443 T C -1.896 172.871 174.700 0.111 0.000 0.934 443 T CA -0.417 61.742 62.100 0.099 0.000 1.091 443 T CB 0.267 69.212 68.868 0.127 0.000 0.896 443 T HN 0.611 nan 8.240 nan 0.000 0.515 444 P HA 0.215 nan 4.420 nan 0.000 0.272 444 P C -2.122 175.279 177.300 0.167 0.000 1.240 444 P CA -1.477 61.729 63.100 0.176 0.000 0.791 444 P CB 0.276 32.117 31.700 0.236 0.000 0.978 445 P HA -0.174 nan 4.420 nan 0.000 0.215 445 P C 1.124 178.411 177.300 -0.021 0.000 1.153 445 P CA 1.634 64.729 63.100 -0.008 0.000 0.853 445 P CB -0.414 31.208 31.700 -0.130 0.000 0.788 446 H N -1.360 117.718 119.070 0.013 0.000 2.437 446 H HA -0.098 4.458 4.556 -0.000 0.000 0.296 446 H C 1.148 176.482 175.328 0.010 0.000 1.121 446 H CA 0.721 56.775 56.048 0.010 0.000 1.255 446 H CB -1.066 28.701 29.762 0.007 0.000 1.366 446 H HN 0.159 nan 8.280 nan 0.000 0.512 455 V N 1.855 121.698 119.914 -0.118 0.000 2.470 455 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 455 V C 0.070 176.066 176.094 -0.164 0.000 1.040 455 V CA -0.251 61.964 62.300 -0.141 0.000 1.008 455 V CB 0.157 31.936 31.823 -0.072 0.000 0.990 455 V HN 0.660 nan 8.190 nan 0.000 0.477 456 I N 8.715 129.145 120.570 -0.232 0.000 2.396 456 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 456 I C -1.783 174.219 176.117 -0.192 0.000 1.056 456 I CA -1.644 59.529 61.300 -0.212 0.000 1.365 456 I CB 1.295 39.165 38.000 -0.216 0.000 1.407 456 I HN 0.450 nan 8.210 nan 0.000 0.509 457 P HA -0.039 nan 4.420 nan 0.000 0.272 457 P C 0.801 177.767 177.300 -0.558 0.000 1.223 457 P CA -0.310 62.472 63.100 -0.531 0.000 0.784 457 P CB 0.403 31.452 31.700 -1.085 0.000 0.923 458 W N 3.115 124.221 121.300 -0.323 0.000 2.350 458 W HA -0.233 4.427 4.660 -0.000 0.000 0.289 458 W C 1.301 177.621 176.519 -0.332 0.000 1.215 458 W CA 1.079 58.319 57.345 -0.174 0.000 1.236 458 W CB -1.999 27.465 29.460 0.006 0.000 1.130 458 W HN 0.428 nan 8.180 nan 0.000 0.541 459 Y N 0.438 120.046 120.300 -1.152 0.000 2.561 459 Y HA 0.125 4.675 4.550 -0.000 0.000 0.291 459 Y C 1.240 176.836 175.900 -0.507 0.000 1.141 459 Y CA 0.972 58.420 58.100 -1.087 0.000 1.303 459 Y CB -1.088 36.499 38.460 -1.455 0.000 1.015 459 Y HN -0.178 nan 8.280 nan 0.000 0.547 460 D N 0.807 120.944 120.400 -0.437 0.000 2.349 460 D HA 0.194 4.834 4.640 -0.000 0.000 0.214 460 D C 0.113 176.354 176.300 -0.098 0.000 1.063 460 D CA 0.237 54.127 54.000 -0.183 0.000 0.847 460 D CB 0.354 41.049 40.800 -0.174 0.000 0.933 460 D HN 0.336 nan 8.370 nan 0.000 0.513 461 L N 0.754 121.912 121.223 -0.109 0.000 2.360 461 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 461 L C 0.176 177.082 176.870 0.059 0.000 1.057 461 L CA -0.901 53.975 54.840 0.059 0.000 0.803 461 L CB 1.839 44.050 42.059 0.253 0.000 1.207 461 L HN -0.221 nan 8.230 nan 0.000 0.445 462 V N -0.455 119.582 119.914 0.204 0.000 3.130 462 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 462 V C -0.568 175.696 176.094 0.283 0.000 1.158 462 V CA -0.862 61.586 62.300 0.246 0.000 1.029 462 V CB 2.203 34.098 31.823 0.120 0.000 1.057 462 V HN 0.532 nan 8.190 nan 0.000 0.436 463 I N 2.162 122.885 120.570 0.254 0.000 2.315 463 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 463 I C -0.576 175.579 176.117 0.064 0.000 1.006 463 I CA -0.017 61.356 61.300 0.122 0.000 1.265 463 I CB 1.301 39.339 38.000 0.063 0.000 1.387 463 I HN 0.716 nan 8.210 nan 0.000 0.475 464 D N 7.129 127.544 120.400 0.026 0.000 2.280 464 D HA 0.294 4.934 4.640 -0.000 0.000 0.243 464 D C 0.457 176.752 176.300 -0.007 0.000 1.129 464 D CA -0.265 53.739 54.000 0.007 0.000 0.848 464 D CB 1.163 41.956 40.800 -0.010 0.000 1.107 464 D HN 0.538 nan 8.370 nan 0.000 0.471 465 I N 0.315 120.883 120.570 -0.003 0.000 4.147 465 I HA 0.448 4.618 4.170 -0.000 0.000 0.329 465 I C 1.079 177.192 176.117 -0.007 0.000 1.424 465 I CA -0.429 60.866 61.300 -0.009 0.000 1.127 465 I CB 0.427 38.420 38.000 -0.011 0.000 1.128 465 I HN 0.485 nan 8.210 nan 0.000 0.417 466 G N 1.874 110.671 108.800 -0.005 0.000 2.136 466 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.242 466 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.242 466 G C 0.342 175.241 174.900 -0.002 0.000 0.989 466 G CA 0.037 45.134 45.100 -0.004 0.000 0.682 466 G HN 0.922 nan 8.290 nan 0.000 0.522 467 A N -0.432 122.389 122.820 0.001 0.000 2.322 467 A HA 0.724 5.044 4.320 -0.000 0.000 0.269 467 A C 1.189 178.775 177.584 0.004 0.000 1.094 467 A CA 0.403 52.441 52.037 0.003 0.000 0.807 467 A CB 0.465 19.468 19.000 0.005 0.000 1.047 467 A HN 0.248 nan 8.150 nan 0.000 0.487 468 E N 0.227 120.429 120.200 0.004 0.000 2.307 468 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 468 E C 0.429 177.032 176.600 0.006 0.000 0.975 468 E CA 1.060 57.462 56.400 0.004 0.000 0.878 468 E CB 0.199 29.900 29.700 0.002 0.000 0.845 468 E HN 0.704 nan 8.360 nan 0.000 0.488 469 S N -0.559 115.145 115.700 0.007 0.000 2.661 469 S HA 0.398 4.868 4.470 -0.000 0.000 0.285 469 S C 0.583 175.189 174.600 0.010 0.000 1.138 469 S CA -0.849 57.356 58.200 0.008 0.000 0.855 469 S CB 2.830 66.034 63.200 0.007 0.000 1.136 469 S HN -0.098 nan 8.310 nan 0.000 0.484 470 K N 0.543 120.950 120.400 0.012 0.000 2.057 470 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 470 K C 1.895 178.502 176.600 0.013 0.000 1.049 470 K CA 1.711 58.007 56.287 0.014 0.000 0.931 470 K CB -0.290 32.219 32.500 0.014 0.000 0.714 470 K HN 0.774 nan 8.250 nan 0.000 0.440 471 E N 0.465 120.671 120.200 0.010 0.000 2.085 471 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 471 E C 1.913 178.518 176.600 0.008 0.000 0.994 471 E CA 1.458 57.864 56.400 0.009 0.000 0.801 471 E CB 0.069 29.774 29.700 0.008 0.000 0.743 471 E HN 0.377 nan 8.360 nan 0.000 0.453 472 E N -0.377 119.828 120.200 0.007 0.000 2.107 472 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 472 E C 1.921 178.524 176.600 0.005 0.000 0.982 472 E CA 0.739 57.142 56.400 0.005 0.000 0.809 472 E CB -0.060 29.643 29.700 0.004 0.000 0.756 472 E HN 0.280 nan 8.360 nan 0.000 0.459 473 A N 1.183 124.008 122.820 0.008 0.000 1.908 473 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 473 A C 2.168 179.758 177.584 0.010 0.000 1.181 473 A CA 1.080 53.122 52.037 0.009 0.000 0.627 473 A CB -0.680 18.329 19.000 0.015 0.000 0.818 473 A HN 0.319 nan 8.150 nan 0.000 0.445 474 L N -0.749 120.481 121.223 0.012 0.000 2.191 474 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 474 L C 2.394 179.270 176.870 0.010 0.000 1.103 474 L CA 1.352 56.201 54.840 0.014 0.000 0.769 474 L CB -0.479 41.590 42.059 0.016 0.000 0.908 474 L HN 0.485 nan 8.230 nan 0.000 0.438 475 E N -0.206 119.998 120.200 0.007 0.000 2.338 475 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 475 E C 2.035 178.636 176.600 0.001 0.000 1.007 475 E CA 0.799 57.202 56.400 0.005 0.000 0.849 475 E CB 0.130 29.832 29.700 0.003 0.000 0.774 475 E HN 0.524 nan 8.360 nan 0.000 0.506 476 L N -0.541 120.681 121.223 -0.001 0.000 2.500 476 L HA 0.164 4.504 4.340 -0.000 0.000 0.219 476 L C 0.246 177.109 176.870 -0.011 0.000 1.057 476 L CA 0.054 54.889 54.840 -0.008 0.000 0.854 476 L CB 0.803 42.856 42.059 -0.010 0.000 1.078 476 L HN -0.133 nan 8.230 nan 0.000 0.480 477 V N -0.372 119.539 119.914 -0.004 0.000 2.971 477 V HA 0.399 4.519 4.120 -0.000 0.000 0.309 477 V C -0.933 175.168 176.094 0.012 0.000 1.130 477 V CA -0.964 61.333 62.300 -0.005 0.000 0.964 477 V CB 2.428 34.245 31.823 -0.010 0.000 1.029 477 V HN 0.057 nan 8.190 nan 0.000 0.427 478 K N 2.438 122.850 120.400 0.019 0.000 2.385 478 K HA 0.617 4.937 4.320 -0.000 0.000 0.248 478 K C -2.951 173.678 176.600 0.048 0.000 0.955 478 K CA -1.994 54.314 56.287 0.035 0.000 0.816 478 K CB 2.303 34.828 32.500 0.041 0.000 1.250 478 K HN 0.349 nan 8.250 nan 0.000 0.434 479 P HA -0.003 nan 4.420 nan 0.000 0.265 479 P C -0.002 177.352 177.300 0.090 0.000 1.187 479 P CA 0.426 63.569 63.100 0.072 0.000 0.766 479 P CB 0.330 32.071 31.700 0.068 0.000 0.820 480 L N -1.617 119.670 121.223 0.107 0.000 4.586 480 L HA -0.185 4.155 4.340 -0.000 0.000 0.401 480 L C 0.227 177.197 176.870 0.168 0.000 0.854 480 L CA 0.413 55.352 54.840 0.165 0.000 1.918 480 L CB -1.467 40.707 42.059 0.191 0.000 1.631 480 L HN 0.394 nan 8.230 nan 0.000 0.579 481 D N 0.562 121.012 120.400 0.083 0.000 2.371 481 D HA 0.564 5.204 4.640 -0.000 0.000 0.242 481 D C 0.086 176.352 176.300 -0.057 0.000 1.218 481 D CA 0.412 54.422 54.000 0.017 0.000 0.945 481 D CB 0.652 41.428 40.800 -0.040 0.000 1.137 481 D HN 0.181 nan 8.370 nan 0.000 0.464 482 F N -1.541 118.217 119.950 -0.320 0.000 2.679 482 F HA 0.838 5.365 4.527 -0.000 0.000 0.341 482 F C -1.109 174.539 175.800 -0.254 0.000 1.095 482 F CA -1.213 56.568 58.000 -0.365 0.000 1.004 482 F CB 1.231 39.863 39.000 -0.614 0.000 1.388 482 F HN 0.314 nan 8.300 nan 0.000 0.505 483 A N 0.743 123.478 122.820 -0.143 0.000 2.574 483 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 483 A C -1.354 176.113 177.584 -0.195 0.000 1.062 483 A CA -0.248 51.630 52.037 -0.265 0.000 0.686 483 A CB 1.332 20.163 19.000 -0.282 0.000 1.285 483 A HN 1.818 nan 8.150 nan 0.000 0.403 484 V N -1.263 118.528 119.914 -0.204 0.000 3.074 484 V HA 0.835 4.955 4.120 -0.000 0.000 0.314 484 V C -0.293 175.668 176.094 -0.222 0.000 1.117 484 V CA -1.277 60.873 62.300 -0.249 0.000 1.014 484 V CB 1.302 33.083 31.823 -0.070 0.000 1.057 484 V HN 0.773 nan 8.190 nan 0.000 0.438 485 F N 1.103 121.025 119.950 -0.047 0.000 2.563 485 F HA 0.317 4.844 4.527 -0.000 0.000 0.363 485 F C 1.302 177.073 175.800 -0.048 0.000 1.123 485 F CA -0.257 57.716 58.000 -0.045 0.000 1.307 485 F CB 0.476 39.459 39.000 -0.029 0.000 1.115 485 F HN 0.444 nan 8.300 nan 0.000 0.592 486 K N 2.751 123.237 120.400 0.143 0.000 2.414 486 K HA 0.125 4.445 4.320 -0.000 0.000 0.272 486 K C -0.634 175.940 176.600 -0.043 0.000 0.993 486 K CA 0.029 56.321 56.287 0.008 0.000 0.964 486 K CB 0.494 32.956 32.500 -0.064 0.000 0.925 486 K HN 0.546 nan 8.250 nan 0.000 0.487 487 K N 2.615 122.972 120.400 -0.072 0.000 2.483 487 K HA 0.208 4.528 4.320 -0.000 0.000 0.256 487 K C -0.987 175.591 176.600 -0.037 0.000 0.961 487 K CA -0.444 55.828 56.287 -0.024 0.000 0.873 487 K CB 1.195 33.748 32.500 0.088 0.000 1.107 487 K HN 0.516 nan 8.250 nan 0.000 0.432 488 H N 1.085 120.204 119.070 0.081 0.000 2.707 488 H HA 0.142 4.698 4.556 -0.000 0.000 0.359 488 H C -1.003 174.416 175.328 0.152 0.000 1.113 488 H CA -0.050 56.050 56.048 0.087 0.000 1.422 488 H CB 0.644 30.427 29.762 0.034 0.000 1.443 488 H HN 0.407 nan 8.280 nan 0.000 0.591 489 F N 1.633 121.674 119.950 0.153 0.000 2.449 489 F HA 0.396 4.923 4.527 -0.000 0.000 0.342 489 F C -0.720 175.127 175.800 0.079 0.000 1.127 489 F CA -0.306 57.754 58.000 0.099 0.000 0.975 489 F CB 1.176 40.219 39.000 0.072 0.000 1.146 489 F HN 0.378 nan 8.300 nan 0.000 0.444 490 S N 3.906 119.411 115.700 -0.325 0.000 2.542 490 S HA 0.750 5.220 4.470 -0.000 0.000 0.293 490 S C -1.314 173.129 174.600 -0.262 0.000 1.089 490 S CA -0.713 57.388 58.200 -0.166 0.000 0.961 490 S CB 2.107 65.248 63.200 -0.098 0.000 1.062 490 S HN 0.382 nan 8.310 nan 0.000 0.483 491 V N 3.742 123.614 119.914 -0.069 0.000 2.409 491 V HA 0.478 4.597 4.120 -0.000 0.000 0.291 491 V C -0.785 175.315 176.094 0.010 0.000 1.020 491 V CA -0.643 61.641 62.300 -0.026 0.000 0.848 491 V CB 1.114 32.968 31.823 0.051 0.000 0.990 491 V HN 0.699 nan 8.190 nan 0.000 0.430 492 L N 4.201 125.452 121.223 0.047 0.000 2.287 492 L HA 0.548 4.888 4.340 -0.000 0.000 0.287 492 L C 0.891 177.837 176.870 0.127 0.000 1.022 492 L CA -0.589 54.298 54.840 0.078 0.000 0.814 492 L CB 0.788 42.888 42.059 0.067 0.000 1.217 492 L HN 0.744 nan 8.230 nan 0.000 0.420 493 N N 2.724 121.469 118.700 0.075 0.000 2.696 493 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 493 N C 1.056 176.581 175.510 0.024 0.000 1.090 493 N CA 1.283 54.371 53.050 0.064 0.000 0.716 493 N CB -0.624 37.925 38.487 0.103 0.000 1.020 493 N HN 1.089 nan 8.380 nan 0.000 0.548 494 G N -1.282 107.521 108.800 0.005 0.000 2.302 494 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.263 494 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.263 494 G C 0.938 175.771 174.900 -0.113 0.000 0.995 494 G CA 1.114 46.194 45.100 -0.033 0.000 0.622 494 G HN 0.636 nan 8.290 nan 0.000 0.538 495 K N -1.152 119.121 120.400 -0.211 0.000 2.391 495 K HA 0.344 4.664 4.320 -0.000 0.000 0.197 495 K C -0.009 176.123 176.600 -0.781 0.000 1.087 495 K CA 0.054 56.007 56.287 -0.556 0.000 1.012 495 K CB 0.782 32.817 32.500 -0.775 0.000 0.925 495 K HN 0.383 nan 8.250 nan 0.000 0.547 496 Y N 0.821 120.982 120.300 -0.232 0.000 2.377 496 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 496 Y C -0.128 175.688 175.900 -0.141 0.000 1.011 496 Y CA -1.240 56.754 58.100 -0.176 0.000 1.093 496 Y CB 1.757 40.151 38.460 -0.111 0.000 1.201 496 Y HN -0.354 nan 8.280 nan 0.000 0.455 497 V N 2.698 122.615 119.914 0.005 0.000 2.459 497 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 497 V C -0.620 175.391 176.094 -0.139 0.000 1.029 497 V CA -0.676 61.538 62.300 -0.143 0.000 0.874 497 V CB 1.651 33.408 31.823 -0.110 0.000 0.985 497 V HN 0.828 nan 8.190 nan 0.000 0.438 498 S N 3.054 118.598 115.700 -0.260 0.000 2.552 498 S HA 0.803 5.273 4.470 -0.000 0.000 0.314 498 S C -0.321 174.156 174.600 -0.205 0.000 1.099 498 S CA -0.566 57.552 58.200 -0.137 0.000 1.070 498 S CB 1.749 64.921 63.200 -0.048 0.000 0.998 498 S HN 0.911 nan 8.310 nan 0.000 0.474 499 T N 1.404 115.925 114.554 -0.054 0.000 2.831 499 T HA 0.415 4.765 4.350 -0.000 0.000 0.333 499 T C -1.292 173.481 174.700 0.122 0.000 1.684 499 T CA -0.832 61.292 62.100 0.041 0.000 1.049 499 T CB 1.011 69.942 68.868 0.106 0.000 1.518 499 T HN 0.628 nan 8.240 nan 0.000 0.491 500 R N 1.462 122.049 120.500 0.145 0.000 2.570 500 R HA 0.502 4.842 4.340 -0.000 0.000 0.277 500 R C 1.408 177.811 176.300 0.171 0.000 1.039 500 R CA 1.934 58.134 56.100 0.166 0.000 1.065 500 R CB -0.316 30.102 30.300 0.195 0.000 0.964 500 R HN 1.386 nan 8.270 nan 0.000 0.428 501 G N 3.202 112.101 108.800 0.164 0.000 2.194 501 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 501 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 501 G C 0.732 175.740 174.900 0.181 0.000 0.987 501 G CA 0.233 45.426 45.100 0.155 0.000 0.635 501 G HN 0.536 nan 8.290 nan 0.000 0.520 502 L N 0.611 121.966 121.223 0.220 0.000 2.051 502 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 502 L C 1.464 178.546 176.870 0.353 0.000 1.076 502 L CA 1.870 56.885 54.840 0.291 0.000 0.758 502 L CB -0.322 41.895 42.059 0.262 0.000 0.890 502 L HN 0.435 nan 8.230 nan 0.000 0.433 503 D N -0.074 120.501 120.400 0.292 0.000 2.365 503 D HA 0.037 4.677 4.640 -0.000 0.000 0.237 503 D C -0.117 176.241 176.300 0.096 0.000 1.190 503 D CA -0.056 54.091 54.000 0.244 0.000 0.867 503 D CB 0.573 41.581 40.800 0.345 0.000 1.050 503 D HN -0.015 nan 8.370 nan 0.000 0.491 504 D N 2.724 123.010 120.400 -0.190 0.000 2.720 504 D HA 0.101 4.741 4.640 -0.000 0.000 0.285 504 D C 0.835 176.899 176.300 -0.394 0.000 1.359 504 D CA -0.257 53.489 54.000 -0.424 0.000 0.818 504 D CB 0.217 40.463 40.800 -0.922 0.000 1.108 504 D HN 0.246 nan 8.370 nan 0.000 0.474 505 R N 0.041 120.463 120.500 -0.130 0.000 2.189 505 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 505 R C 1.852 178.122 176.300 -0.048 0.000 1.092 505 R CA 0.560 56.625 56.100 -0.058 0.000 0.989 505 R CB -0.895 29.467 30.300 0.104 0.000 0.876 505 R HN 0.439 nan 8.270 nan 0.000 0.457 506 F N 0.083 120.037 119.950 0.006 0.000 2.186 506 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 506 F C 2.048 177.825 175.800 -0.039 0.000 1.090 506 F CA 1.050 59.051 58.000 0.002 0.000 1.307 506 F CB -1.158 37.862 39.000 0.034 0.000 1.019 506 F HN -0.072 nan 8.300 nan 0.000 0.489 507 G N 0.996 109.082 108.800 -1.190 0.000 2.422 507 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 507 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 507 G C 1.689 176.386 174.900 -0.337 0.000 1.146 507 G CA 1.305 45.910 45.100 -0.824 0.000 0.769 507 G HN 0.381 nan 8.290 nan 0.000 0.547 508 V N 0.443 120.193 119.914 -0.273 0.000 2.261 508 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 508 V C 3.017 178.981 176.094 -0.215 0.000 1.047 508 V CA 1.493 63.723 62.300 -0.117 0.000 1.015 508 V CB -0.484 31.201 31.823 -0.231 0.000 0.642 508 V HN 0.238 nan 8.190 nan 0.000 0.446 509 V N 0.337 120.060 119.914 -0.319 0.000 2.282 509 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 509 V C 2.728 178.729 176.094 -0.154 0.000 1.057 509 V CA 2.245 64.377 62.300 -0.280 0.000 1.032 509 V CB -1.176 30.574 31.823 -0.121 0.000 0.645 509 V HN 0.580 nan 8.190 nan 0.000 0.447 510 A N -0.426 122.341 122.820 -0.088 0.000 1.908 510 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 510 A C 2.189 179.684 177.584 -0.149 0.000 1.181 510 A CA 1.955 53.945 52.037 -0.079 0.000 0.627 510 A CB -0.544 18.452 19.000 -0.007 0.000 0.818 510 A HN 0.522 nan 8.150 nan 0.000 0.445 511 L N -0.851 120.287 121.223 -0.141 0.000 2.141 511 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 511 L C 2.420 179.173 176.870 -0.195 0.000 1.094 511 L CA 0.894 55.635 54.840 -0.164 0.000 0.763 511 L CB -0.519 41.434 42.059 -0.176 0.000 0.908 511 L HN 0.385 nan 8.230 nan 0.000 0.437 512 I N -0.462 120.040 120.570 -0.113 0.000 2.252 512 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 512 I C 2.592 178.530 176.117 -0.299 0.000 1.102 512 I CA 0.919 62.101 61.300 -0.198 0.000 1.385 512 I CB -0.228 37.620 38.000 -0.254 0.000 1.064 512 I HN 0.224 nan 8.210 nan 0.000 0.414 513 E N 1.103 121.155 120.200 -0.246 0.000 2.058 513 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 513 E C 2.341 178.777 176.600 -0.272 0.000 0.997 513 E CA 1.618 57.879 56.400 -0.232 0.000 0.801 513 E CB -0.493 29.114 29.700 -0.156 0.000 0.746 513 E HN 0.508 nan 8.360 nan 0.000 0.450 514 A N 1.227 123.864 122.820 -0.304 0.000 1.902 514 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 514 A C 2.401 179.707 177.584 -0.464 0.000 1.181 514 A CA 1.285 53.120 52.037 -0.338 0.000 0.623 514 A CB -0.729 18.076 19.000 -0.326 0.000 0.818 514 A HN 0.186 nan 8.150 nan 0.000 0.443 515 I N -0.473 119.683 120.570 -0.689 0.000 2.163 515 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 515 I C 2.484 178.366 176.117 -0.390 0.000 1.085 515 I CA 1.828 62.711 61.300 -0.695 0.000 1.347 515 I CB -0.299 37.315 38.000 -0.644 0.000 1.044 515 I HN 0.300 nan 8.210 nan 0.000 0.408 516 K N 0.285 120.412 120.400 -0.456 0.000 2.147 516 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 516 K C 1.407 177.925 176.600 -0.136 0.000 1.049 516 K CA 1.507 57.498 56.287 -0.494 0.000 0.936 516 K CB -0.131 31.940 32.500 -0.715 0.000 0.722 516 K HN 0.286 nan 8.250 nan 0.000 0.446 517 D N 0.050 120.373 120.400 -0.129 0.000 2.333 517 D HA 0.065 4.704 4.640 -0.000 0.000 0.208 517 D C 1.131 177.451 176.300 0.034 0.000 0.984 517 D CA 0.500 54.490 54.000 -0.017 0.000 0.873 517 D CB 0.271 41.038 40.800 -0.054 0.000 0.935 517 D HN 0.053 nan 8.370 nan 0.000 0.521 518 L N -1.099 120.104 121.223 -0.034 0.000 2.826 518 L HA 0.190 4.530 4.340 -0.000 0.000 0.160 518 L C 1.757 178.738 176.870 0.186 0.000 1.810 518 L CA -0.582 54.273 54.840 0.024 0.000 2.452 518 L CB -0.110 41.881 42.059 -0.112 0.000 2.919 518 L HN -0.251 nan 8.230 nan 0.000 0.622 519 V N -0.848 119.158 119.914 0.154 0.000 1.115 519 V HA -0.357 3.763 4.120 -0.000 0.000 0.037 519 V C 0.136 176.338 176.094 0.180 0.000 2.140 519 V CA 2.182 64.578 62.300 0.160 0.000 3.046 519 V CB -0.679 31.237 31.823 0.155 0.000 1.438 519 V HN 0.872 nan 8.190 nan 0.000 0.999 520 D N -0.468 120.077 120.400 0.242 0.000 2.643 520 D HA 0.403 5.042 4.640 -0.000 0.000 0.244 520 D C 0.030 176.285 176.300 -0.076 0.000 1.257 520 D CA 0.200 54.258 54.000 0.097 0.000 0.831 520 D CB 0.153 40.990 40.800 0.061 0.000 1.043 520 D HN 0.784 nan 8.370 nan 0.000 0.488 521 H N -0.338 118.815 119.070 0.138 0.000 2.961 521 H HA 0.165 4.721 4.556 -0.000 0.000 0.371 521 H C -0.487 174.943 175.328 0.169 0.000 1.190 521 H CA -0.747 55.419 56.048 0.196 0.000 1.138 521 H CB 1.767 31.747 29.762 0.363 0.000 1.816 521 H HN -0.170 nan 8.280 nan 0.000 0.551 522 E N 3.199 123.574 120.200 0.292 0.000 2.166 522 E HA 0.086 4.436 4.350 -0.000 0.000 0.279 522 E C -0.925 175.824 176.600 0.249 0.000 1.095 522 E CA -0.319 56.207 56.400 0.211 0.000 0.888 522 E CB 0.314 30.108 29.700 0.157 0.000 1.041 522 E HN 0.231 nan 8.360 nan 0.000 0.414 523 L N 4.335 125.660 121.223 0.169 0.000 2.325 523 L HA 0.173 4.513 4.340 -0.000 0.000 0.278 523 L C 0.562 177.495 176.870 0.104 0.000 1.023 523 L CA -0.329 54.587 54.840 0.127 0.000 0.811 523 L CB 1.443 43.539 42.059 0.062 0.000 1.249 523 L HN 0.630 nan 8.230 nan 0.000 0.431 524 E N 1.661 121.921 120.200 0.101 0.000 2.352 524 E HA 0.373 4.723 4.350 -0.000 0.000 0.197 524 E C 0.428 177.066 176.600 0.062 0.000 1.224 524 E CA 0.425 56.876 56.400 0.084 0.000 1.118 524 E CB -0.383 29.371 29.700 0.091 0.000 1.198 524 E HN 0.778 nan 8.360 nan 0.000 0.454 525 G N -0.278 108.557 108.800 0.058 0.000 2.291 525 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.249 525 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.249 525 G C -1.324 173.605 174.900 0.048 0.000 1.340 525 G CA -0.646 44.481 45.100 0.044 0.000 1.017 525 G HN 0.155 nan 8.290 nan 0.000 0.470 526 K N 0.048 120.471 120.400 0.038 0.000 2.227 526 K HA 0.654 4.974 4.320 -0.000 0.000 0.280 526 K C -0.637 175.975 176.600 0.021 0.000 1.041 526 K CA -0.389 55.927 56.287 0.048 0.000 0.905 526 K CB 1.466 34.002 32.500 0.061 0.000 1.068 526 K HN 0.508 nan 8.250 nan 0.000 0.470 527 V N 6.687 126.617 119.914 0.026 0.000 2.378 527 V HA 0.418 4.538 4.120 -0.000 0.000 0.288 527 V C -0.324 175.710 176.094 -0.099 0.000 1.016 527 V CA -0.760 61.504 62.300 -0.059 0.000 0.840 527 V CB 1.138 32.946 31.823 -0.026 0.000 0.994 527 V HN 0.691 nan 8.190 nan 0.000 0.431 528 I N 5.009 125.438 120.570 -0.235 0.000 2.377 528 I HA 0.504 4.674 4.170 -0.000 0.000 0.293 528 I C -0.945 174.926 176.117 -0.411 0.000 0.987 528 I CA -0.255 60.928 61.300 -0.196 0.000 1.185 528 I CB 1.448 39.339 38.000 -0.181 0.000 1.341 528 I HN 0.398 nan 8.210 nan 0.000 0.455 529 F N 4.778 124.690 119.950 -0.063 0.000 2.402 529 F HA 0.668 5.195 4.527 -0.000 0.000 0.355 529 F C 0.326 175.950 175.800 -0.293 0.000 1.123 529 F CA -0.582 57.315 58.000 -0.172 0.000 1.021 529 F CB 1.701 40.590 39.000 -0.185 0.000 1.160 529 F HN 0.410 nan 8.300 nan 0.000 0.451 530 A N 3.916 126.577 122.820 -0.265 0.000 2.318 530 A HA 0.775 5.095 4.320 -0.000 0.000 0.317 530 A C -1.402 175.941 177.584 -0.402 0.000 1.159 530 A CA -0.514 51.379 52.037 -0.241 0.000 0.799 530 A CB 0.317 19.215 19.000 -0.170 0.000 1.194 530 A HN 0.572 nan 8.150 nan 0.000 0.479 531 F N 2.378 122.344 119.950 0.026 0.000 2.350 531 F HA 0.373 4.900 4.527 -0.000 0.000 0.365 531 F C 1.282 177.097 175.800 0.025 0.000 1.122 531 F CA -0.158 57.845 58.000 0.005 0.000 1.139 531 F CB 1.364 40.349 39.000 -0.026 0.000 1.220 531 F HN 0.571 nan 8.300 nan 0.000 0.499 532 T N 0.361 115.008 114.554 0.154 0.000 2.913 532 T HA 0.665 5.015 4.350 -0.000 0.000 0.287 532 T C 0.014 174.796 174.700 0.136 0.000 1.008 532 T CA -0.876 61.306 62.100 0.136 0.000 1.067 532 T CB 1.600 70.548 68.868 0.133 0.000 0.996 532 T HN 0.413 nan 8.240 nan 0.000 0.513 533 V N 0.225 120.190 119.914 0.085 0.000 2.837 533 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 533 V C 0.325 176.443 176.094 0.040 0.000 1.059 533 V CA -1.144 61.186 62.300 0.050 0.000 1.004 533 V CB 0.637 32.453 31.823 -0.012 0.000 1.045 533 V HN 1.053 nan 8.190 nan 0.000 0.465 534 Q N -0.376 119.435 119.800 0.019 0.000 2.453 534 Q HA -0.233 4.107 4.340 -0.000 0.000 0.294 534 Q C 1.131 177.116 176.000 -0.025 0.000 1.295 534 Q CA 1.068 56.868 55.803 -0.005 0.000 0.853 534 Q CB -0.939 27.792 28.738 -0.011 0.000 1.193 534 Q HN 0.970 nan 8.270 nan 0.000 0.461 535 E N 1.019 121.172 120.200 -0.078 0.000 2.152 535 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 535 E C 1.028 177.513 176.600 -0.191 0.000 0.983 535 E CA 0.878 57.168 56.400 -0.183 0.000 0.818 535 E CB 0.331 29.748 29.700 -0.471 0.000 0.758 535 E HN 0.428 nan 8.360 nan 0.000 0.467 536 E N 0.337 120.435 120.200 -0.171 0.000 2.482 536 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 536 E C 1.110 177.698 176.600 -0.019 0.000 1.047 536 E CA 0.466 56.823 56.400 -0.072 0.000 0.869 536 E CB 0.624 30.313 29.700 -0.018 0.000 0.836 536 E HN 0.190 nan 8.360 nan 0.000 0.520 537 V N -3.587 116.312 119.914 -0.025 0.000 2.778 537 V HA 0.644 4.764 4.120 -0.000 0.000 0.356 537 V C 0.659 176.751 176.094 -0.004 0.000 1.283 537 V CA -0.109 62.186 62.300 -0.009 0.000 1.247 537 V CB 0.213 32.032 31.823 -0.007 0.000 1.408 537 V HN 0.099 nan 8.190 nan 0.000 0.620 538 G N 1.454 110.251 108.800 -0.004 0.000 2.141 538 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.195 538 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.195 538 G C 0.243 175.151 174.900 0.014 0.000 1.012 538 G CA -0.233 44.870 45.100 0.006 0.000 0.696 538 G HN 1.475 nan 8.290 nan 0.000 0.508 539 L N -2.552 118.675 121.223 0.007 0.000 3.717 539 L HA -0.264 4.076 4.340 -0.000 0.000 0.414 539 L C 1.982 178.884 176.870 0.054 0.000 1.228 539 L CA 1.141 56.000 54.840 0.032 0.000 0.918 539 L CB -1.616 40.477 42.059 0.056 0.000 1.865 539 L HN 0.231 nan 8.230 nan 0.000 0.922 540 K N 1.317 121.743 120.400 0.042 0.000 2.147 540 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 540 K C 2.044 178.704 176.600 0.099 0.000 1.049 540 K CA 1.583 57.906 56.287 0.060 0.000 0.936 540 K CB -0.488 32.032 32.500 0.032 0.000 0.722 540 K HN 0.576 nan 8.250 nan 0.000 0.446 541 G N 0.292 109.143 108.800 0.085 0.000 2.404 541 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 541 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 541 G C 1.642 176.656 174.900 0.191 0.000 1.174 541 G CA 0.971 46.138 45.100 0.111 0.000 0.780 541 G HN 0.373 nan 8.290 nan 0.000 0.537 542 A N 0.712 123.642 122.820 0.184 0.000 1.969 542 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 542 A C 2.285 179.983 177.584 0.190 0.000 1.169 542 A CA 1.803 53.999 52.037 0.265 0.000 0.635 542 A CB -0.269 18.904 19.000 0.288 0.000 0.810 542 A HN 0.383 nan 8.150 nan 0.000 0.445 543 K N -1.536 118.935 120.400 0.117 0.000 2.097 543 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 543 K C 1.727 178.373 176.600 0.077 0.000 1.050 543 K CA 1.440 57.745 56.287 0.031 0.000 0.938 543 K CB -0.296 32.224 32.500 0.034 0.000 0.718 543 K HN 0.524 nan 8.250 nan 0.000 0.442 544 F N 1.406 121.380 119.950 0.041 0.000 2.146 544 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 544 F C 1.934 177.828 175.800 0.156 0.000 1.096 544 F CA 0.867 58.916 58.000 0.082 0.000 1.275 544 F CB -0.085 38.949 39.000 0.058 0.000 1.008 544 F HN -0.124 nan 8.300 nan 0.000 0.480 545 L N 0.533 121.990 121.223 0.389 0.000 2.131 545 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 545 L C 2.410 179.519 176.870 0.398 0.000 1.092 545 L CA 1.758 56.858 54.840 0.432 0.000 0.759 545 L CB -1.052 41.261 42.059 0.422 0.000 0.903 545 L HN 0.198 nan 8.230 nan 0.000 0.435 546 A N -1.136 121.695 122.820 0.017 0.000 2.121 546 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 546 A C 1.724 179.213 177.584 -0.159 0.000 1.154 546 A CA 1.224 53.011 52.037 -0.417 0.000 0.679 546 A CB -0.538 17.928 19.000 -0.890 0.000 0.795 546 A HN 0.530 nan 8.150 nan 0.000 0.458 547 N N -0.811 117.841 118.700 -0.079 0.000 2.383 547 N HA 0.043 4.783 4.740 -0.000 0.000 0.192 547 N C 0.131 175.480 175.510 -0.268 0.000 1.141 547 N CA 0.577 53.517 53.050 -0.184 0.000 0.851 547 N CB 0.035 38.351 38.487 -0.285 0.000 0.976 547 N HN 0.682 nan 8.380 nan 0.000 0.465 548 H N -2.272 116.749 119.070 -0.082 0.000 3.622 548 H HA 0.269 4.825 4.556 -0.000 0.000 0.259 548 H C -0.805 174.280 175.328 -0.406 0.000 1.145 548 H CA 0.019 55.942 56.048 -0.209 0.000 1.178 548 H CB 0.554 30.222 29.762 -0.156 0.000 1.542 548 H HN 0.014 nan 8.280 nan 0.000 0.586 549 Y N -0.233 120.209 120.300 0.238 0.000 2.457 549 Y HA 0.326 4.876 4.550 -0.000 0.000 0.343 549 Y C -1.236 174.878 175.900 0.357 0.000 0.994 549 Y CA -1.338 56.924 58.100 0.270 0.000 1.031 549 Y CB 1.750 40.378 38.460 0.280 0.000 1.246 549 Y HN 0.030 nan 8.280 nan 0.000 0.449 550 Y N 5.591 126.032 120.300 0.234 0.000 2.470 550 Y HA 0.459 5.009 4.550 -0.000 0.000 0.352 550 Y C -2.939 173.018 175.900 0.095 0.000 0.967 550 Y CA -3.615 54.576 58.100 0.152 0.000 1.121 550 Y CB 0.383 38.872 38.460 0.048 0.000 1.149 550 Y HN 0.342 nan 8.280 nan 0.000 0.641 551 P HA 0.092 nan 4.420 nan 0.000 0.274 551 P C 0.563 177.736 177.300 -0.212 0.000 1.231 551 P CA 0.068 63.123 63.100 -0.075 0.000 0.790 551 P CB 1.584 33.225 31.700 -0.098 0.000 0.951 552 Q N 0.884 120.475 119.800 -0.348 0.000 2.119 552 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 552 Q C -0.335 175.254 176.000 -0.685 0.000 0.972 552 Q CA 1.440 56.894 55.803 -0.583 0.000 0.847 552 Q CB -0.018 28.259 28.738 -0.768 0.000 0.903 552 Q HN 0.499 nan 8.270 nan 0.000 0.433 553 Y N -1.070 119.126 120.300 -0.173 0.000 2.361 553 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 553 Y C -0.647 175.010 175.900 -0.405 0.000 0.965 553 Y CA -1.108 56.824 58.100 -0.280 0.000 1.091 553 Y CB 1.885 40.216 38.460 -0.214 0.000 1.182 553 Y HN -0.038 nan 8.280 nan 0.000 0.450 554 A N 4.147 126.742 122.820 -0.374 0.000 2.319 554 A HA 0.823 5.143 4.320 -0.000 0.000 0.310 554 A C -1.587 175.645 177.584 -0.586 0.000 1.152 554 A CA -0.523 51.212 52.037 -0.503 0.000 0.783 554 A CB 0.203 18.841 19.000 -0.603 0.000 1.184 554 A HN 0.596 nan 8.150 nan 0.000 0.474 555 F N 1.508 121.210 119.950 -0.414 0.000 2.480 555 F HA 0.650 5.177 4.527 -0.000 0.000 0.329 555 F C 0.687 176.383 175.800 -0.173 0.000 1.091 555 F CA -0.302 57.529 58.000 -0.282 0.000 0.972 555 F CB 2.344 41.164 39.000 -0.300 0.000 1.150 555 F HN 0.673 nan 8.300 nan 0.000 0.467 556 A N 4.107 126.969 122.820 0.069 0.000 2.304 556 A HA 0.739 5.059 4.320 -0.000 0.000 0.323 556 A C -0.897 176.761 177.584 0.123 0.000 1.195 556 A CA -0.569 51.511 52.037 0.072 0.000 0.826 556 A CB 0.389 19.418 19.000 0.048 0.000 1.184 556 A HN 0.551 nan 8.150 nan 0.000 0.496 557 I N 3.273 123.897 120.570 0.091 0.000 2.310 557 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 557 I C -0.389 175.716 176.117 -0.021 0.000 1.073 557 I CA 0.094 61.429 61.300 0.059 0.000 1.216 557 I CB 0.086 38.071 38.000 -0.025 0.000 1.415 557 I HN 0.600 nan 8.210 nan 0.000 0.480 558 D N 2.973 123.455 120.400 0.137 0.000 2.610 558 D HA 0.433 5.073 4.640 -0.000 0.000 0.271 558 D C -0.448 176.128 176.300 0.460 0.000 1.174 558 D CA -0.155 53.953 54.000 0.180 0.000 0.949 558 D CB 2.230 43.162 40.800 0.220 0.000 1.430 558 D HN 0.366 nan 8.370 nan 0.000 0.467 559 S N -0.180 115.810 115.700 0.484 0.000 2.589 559 S HA 0.410 4.880 4.470 -0.000 0.000 0.265 559 S C -0.077 174.741 174.600 0.364 0.000 1.342 559 S CA -0.536 57.954 58.200 0.484 0.000 1.005 559 S CB 0.609 64.045 63.200 0.394 0.000 0.909 559 S HN 0.396 nan 8.310 nan 0.000 0.555 560 F N 0.962 120.995 119.950 0.138 0.000 2.610 560 F HA 0.571 5.098 4.527 -0.000 0.000 0.355 560 F C 0.066 175.900 175.800 0.056 0.000 1.140 560 F CA -0.892 57.164 58.000 0.093 0.000 1.037 560 F CB 0.406 39.452 39.000 0.076 0.000 1.287 560 F HN 0.871 nan 8.300 nan 0.000 0.457 561 A N 4.871 127.569 122.820 -0.204 0.000 2.546 561 A HA 0.405 4.725 4.320 -0.000 0.000 0.243 561 A C -0.446 177.065 177.584 -0.121 0.000 1.063 561 A CA 0.166 52.124 52.037 -0.132 0.000 0.757 561 A CB -0.175 18.733 19.000 -0.152 0.000 0.991 561 A HN 0.930 nan 8.150 nan 0.000 0.503 562 C N 2.495 121.802 119.300 0.012 0.000 2.985 562 C HA 0.744 5.204 4.460 -0.000 0.000 0.314 562 C C -0.675 174.299 174.990 -0.026 0.000 1.215 562 C CA -0.456 58.605 59.018 0.072 0.000 1.414 562 C CB 0.327 28.177 27.740 0.183 0.000 1.842 562 C HN 1.055 nan 8.230 nan 0.000 0.477 563 C N 2.888 122.179 119.300 -0.015 0.000 2.994 563 C HA 1.006 5.466 4.460 -0.000 0.000 0.305 563 C C -0.087 174.918 174.990 0.026 0.000 1.251 563 C CA -0.273 58.766 59.018 0.036 0.000 1.478 563 C CB 1.142 28.905 27.740 0.039 0.000 1.922 563 C HN 1.222 nan 8.230 nan 0.000 0.472 564 S N 0.339 116.062 115.700 0.038 0.000 2.694 564 S HA 0.574 5.044 4.470 -0.000 0.000 0.273 564 S C -2.833 171.788 174.600 0.035 0.000 1.180 564 S CA -0.606 57.611 58.200 0.029 0.000 0.864 564 S CB 0.398 63.608 63.200 0.017 0.000 1.198 564 S HN 0.313 nan 8.310 nan 0.000 0.499 565 P HA -0.007 nan 4.420 nan 0.000 0.216 565 P C 1.698 179.017 177.300 0.032 0.000 1.150 565 P CA 0.747 63.864 63.100 0.028 0.000 0.837 565 P CB -0.087 31.625 31.700 0.020 0.000 0.786 566 L N -0.086 121.152 121.223 0.026 0.000 2.131 566 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 566 L C 1.610 178.516 176.870 0.060 0.000 1.092 566 L CA 2.278 57.134 54.840 0.027 0.000 0.759 566 L CB -1.589 40.470 42.059 0.000 0.000 0.903 566 L HN 0.052 nan 8.230 nan 0.000 0.435 567 T N -3.324 111.280 114.554 0.083 0.000 3.244 567 T HA 0.459 4.809 4.350 -0.000 0.000 0.254 567 T C 1.276 176.071 174.700 0.158 0.000 1.024 567 T CA 0.118 62.325 62.100 0.178 0.000 0.920 567 T CB -0.838 68.171 68.868 0.236 0.000 1.042 567 T HN 0.593 nan 8.240 nan 0.000 0.572 568 G N 2.466 111.325 108.800 0.098 0.000 2.684 568 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.332 568 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.332 568 G C 0.367 175.306 174.900 0.064 0.000 1.306 568 G CA 0.723 45.865 45.100 0.071 0.000 1.002 568 G HN 0.512 nan 8.290 nan 0.000 0.545 569 D N 0.433 120.865 120.400 0.053 0.000 2.368 569 D HA 0.290 4.930 4.640 -0.000 0.000 0.218 569 D C 0.994 177.313 176.300 0.031 0.000 1.112 569 D CA 0.035 54.059 54.000 0.039 0.000 0.834 569 D CB 0.438 41.256 40.800 0.030 0.000 0.953 569 D HN 0.259 nan 8.370 nan 0.000 0.505 570 V N 1.907 121.844 119.914 0.038 0.000 2.673 570 V HA 0.007 4.127 4.120 -0.000 0.000 0.303 570 V C 0.552 176.661 176.094 0.024 0.000 1.046 570 V CA 0.495 62.794 62.300 -0.001 0.000 1.126 570 V CB 0.680 32.484 31.823 -0.030 0.000 0.934 570 V HN -0.026 nan 8.190 nan 0.000 0.487 571 K N 3.660 124.055 120.400 -0.008 0.000 2.546 571 K HA 0.516 4.836 4.320 -0.000 0.000 0.264 571 K C -1.288 175.305 176.600 -0.012 0.000 0.937 571 K CA -0.987 55.303 56.287 0.006 0.000 0.833 571 K CB 2.138 34.641 32.500 0.005 0.000 1.378 571 K HN 0.315 nan 8.250 nan 0.000 0.432 572 L N 0.836 122.079 121.223 0.033 0.000 2.426 572 L HA 0.269 4.609 4.340 -0.000 0.000 0.271 572 L C 1.516 178.358 176.870 -0.046 0.000 1.169 572 L CA 1.608 56.483 54.840 0.057 0.000 0.836 572 L CB 0.320 42.522 42.059 0.237 0.000 1.112 572 L HN 1.003 nan 8.230 nan 0.000 0.465 573 G N 1.354 109.951 108.800 -0.339 0.000 2.176 573 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.253 573 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.253 573 G C 1.033 175.681 174.900 -0.418 0.000 0.979 573 G CA -0.040 44.566 45.100 -0.822 0.000 0.641 573 G HN 0.456 nan 8.290 nan 0.000 0.530 574 K N 1.035 121.293 120.400 -0.237 0.000 2.410 574 K HA 0.501 4.821 4.320 -0.000 0.000 0.200 574 K C 1.218 177.719 176.600 -0.164 0.000 1.023 574 K CA 0.860 57.048 56.287 -0.164 0.000 1.149 574 K CB -0.014 32.428 32.500 -0.098 0.000 0.859 574 K HN 1.748 nan 8.250 nan 0.000 0.514 575 G N 1.586 110.269 108.800 -0.195 0.000 2.541 575 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 575 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 575 G C -3.050 171.756 174.900 -0.156 0.000 1.286 575 G CA -1.266 43.731 45.100 -0.172 0.000 0.894 575 G HN -0.125 nan 8.290 nan 0.000 0.575 576 P HA 0.376 nan 4.420 nan 0.000 0.268 576 P C -0.052 177.174 177.300 -0.123 0.000 1.208 576 P CA -0.199 62.832 63.100 -0.115 0.000 0.777 576 P CB 1.251 32.896 31.700 -0.090 0.000 0.875 577 V N 4.218 124.055 119.914 -0.129 0.000 2.540 577 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 577 V C -0.400 175.645 176.094 -0.083 0.000 1.035 577 V CA -1.064 61.123 62.300 -0.188 0.000 0.873 577 V CB 0.988 32.502 31.823 -0.515 0.000 0.992 577 V HN 0.292 nan 8.190 nan 0.000 0.428 578 I N 7.145 127.719 120.570 0.008 0.000 2.471 578 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 578 I C 1.017 177.188 176.117 0.090 0.000 1.123 578 I CA 0.148 61.501 61.300 0.087 0.000 1.336 578 I CB 0.184 38.287 38.000 0.171 0.000 1.430 578 I HN 0.556 nan 8.210 nan 0.000 0.533 579 R N 5.957 126.553 120.500 0.159 0.000 2.459 579 R HA 0.185 4.525 4.340 -0.000 0.000 0.301 579 R C 0.850 177.330 176.300 0.300 0.000 1.286 579 R CA -0.001 56.303 56.100 0.341 0.000 1.046 579 R CB 0.515 31.055 30.300 0.399 0.000 1.071 579 R HN 0.833 nan 8.270 nan 0.000 0.512 580 A N 4.010 127.012 122.820 0.303 0.000 2.030 580 A HA 0.130 4.450 4.320 -0.000 0.000 0.215 580 A C 0.272 178.065 177.584 0.349 0.000 1.164 580 A CA 0.482 52.693 52.037 0.291 0.000 0.697 580 A CB 0.767 19.865 19.000 0.163 0.000 0.827 580 A HN 0.394 nan 8.150 nan 0.000 0.457 581 V N 1.389 121.475 119.914 0.286 0.000 2.777 581 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 581 V C -1.428 174.748 176.094 0.137 0.000 1.112 581 V CA -0.483 61.905 62.300 0.146 0.000 0.917 581 V CB 2.027 33.894 31.823 0.072 0.000 1.018 581 V HN 0.646 nan 8.190 nan 0.000 0.426 582 D N 2.035 122.465 120.400 0.051 0.000 2.904 582 D HA 0.301 4.941 4.640 -0.000 0.000 0.290 582 D C 0.343 176.624 176.300 -0.032 0.000 1.180 582 D CA -0.650 53.370 54.000 0.033 0.000 1.065 582 D CB 0.714 41.575 40.800 0.102 0.000 1.386 582 D HN 0.211 nan 8.370 nan 0.000 0.599 583 N N -1.151 117.534 118.700 -0.026 0.000 2.457 583 N HA -0.024 4.716 4.740 -0.000 0.000 0.180 583 N C 1.259 176.740 175.510 -0.048 0.000 1.050 583 N CA 1.037 54.066 53.050 -0.036 0.000 0.906 583 N CB 0.097 38.569 38.487 -0.026 0.000 0.968 583 N HN 0.422 nan 8.380 nan 0.000 0.445 584 S N -0.785 114.883 115.700 -0.053 0.000 2.503 584 S HA 0.490 4.960 4.470 -0.000 0.000 0.217 584 S C 0.466 174.973 174.600 -0.154 0.000 0.999 584 S CA -0.065 58.098 58.200 -0.062 0.000 0.914 584 S CB 0.462 63.662 63.200 0.001 0.000 0.782 584 S HN 0.205 nan 8.310 nan 0.000 0.520 585 A N 0.275 122.926 122.820 -0.282 0.000 2.586 585 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 585 A C -1.424 175.860 177.584 -0.499 0.000 1.040 585 A CA -0.875 50.892 52.037 -0.450 0.000 0.701 585 A CB 0.288 18.866 19.000 -0.704 0.000 1.277 585 A HN 0.323 nan 8.150 nan 0.000 0.413 586 I N 2.919 123.296 120.570 -0.321 0.000 2.291 586 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 586 I C -0.266 175.733 176.117 -0.197 0.000 1.064 586 I CA -0.148 61.030 61.300 -0.203 0.000 1.269 586 I CB 0.054 38.001 38.000 -0.088 0.000 1.418 586 I HN 0.664 nan 8.210 nan 0.000 0.485 587 Y N 3.336 123.652 120.300 0.026 0.000 2.220 587 Y HA 0.027 4.577 4.550 0.000 0.000 0.347 587 Y C 1.397 177.302 175.900 0.009 0.000 1.311 587 Y CA -0.030 58.080 58.100 0.017 0.000 1.593 587 Y CB 0.450 38.924 38.460 0.023 0.000 1.419 587 Y HN 0.448 nan 8.280 nan 0.000 0.614 588 S N 0.738 116.555 115.700 0.196 0.000 2.443 588 S HA 0.108 4.578 4.470 -0.000 0.000 0.284 588 S C 0.885 175.534 174.600 0.081 0.000 1.206 588 S CA -0.582 57.677 58.200 0.099 0.000 1.074 588 S CB 0.086 63.330 63.200 0.073 0.000 0.963 588 S HN 0.640 nan 8.310 nan 0.000 0.501 589 R N 3.176 123.713 120.500 0.061 0.000 2.120 589 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 589 R C 1.747 178.069 176.300 0.037 0.000 1.123 589 R CA 1.657 57.783 56.100 0.043 0.000 0.975 589 R CB -0.279 30.035 30.300 0.022 0.000 0.866 589 R HN 0.734 nan 8.270 nan 0.000 0.446 590 D N 0.644 121.071 120.400 0.044 0.000 2.104 590 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 590 D C 1.677 178.008 176.300 0.052 0.000 0.994 590 D CA 0.905 54.934 54.000 0.049 0.000 0.830 590 D CB 0.026 40.863 40.800 0.062 0.000 0.959 590 D HN 0.047 nan 8.370 nan 0.000 0.452 591 L N 0.293 121.546 121.223 0.050 0.000 2.093 591 L HA 0.126 4.466 4.340 -0.000 0.000 0.208 591 L C 2.149 179.046 176.870 0.045 0.000 1.085 591 L CA 1.877 56.725 54.840 0.013 0.000 0.755 591 L CB -1.035 41.001 42.059 -0.038 0.000 0.904 591 L HN 0.124 nan 8.230 nan 0.000 0.435 592 A N -0.768 122.093 122.820 0.068 0.000 1.972 592 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 592 A C 2.407 180.073 177.584 0.136 0.000 1.169 592 A CA 1.576 53.679 52.037 0.110 0.000 0.635 592 A CB -0.489 18.565 19.000 0.089 0.000 0.810 592 A HN 0.404 nan 8.150 nan 0.000 0.446 593 R N 0.132 120.684 120.500 0.087 0.000 2.090 593 R HA 0.017 4.357 4.340 -0.000 0.000 0.228 593 R C 1.949 178.329 176.300 0.134 0.000 1.110 593 R CA 1.756 57.913 56.100 0.096 0.000 0.973 593 R CB -0.367 29.958 30.300 0.041 0.000 0.869 593 R HN 0.566 nan 8.270 nan 0.000 0.440 594 K N -0.798 119.653 120.400 0.085 0.000 2.097 594 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 594 K C 1.853 178.496 176.600 0.072 0.000 1.049 594 K CA 1.468 57.788 56.287 0.055 0.000 0.933 594 K CB -0.052 32.438 32.500 -0.016 0.000 0.717 594 K HN -0.012 nan 8.250 nan 0.000 0.442 595 V N 0.534 120.512 119.914 0.107 0.000 2.358 595 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 595 V C 1.910 178.077 176.094 0.123 0.000 1.047 595 V CA 1.312 63.676 62.300 0.106 0.000 1.035 595 V CB -0.476 31.442 31.823 0.157 0.000 0.658 595 V HN 0.540 nan 8.190 nan 0.000 0.452 596 W N 0.500 121.800 121.300 -0.001 0.000 2.358 596 W HA -0.233 4.427 4.660 0.000 0.000 0.303 596 W C 2.827 179.339 176.519 -0.011 0.000 1.208 596 W CA 2.189 59.529 57.345 -0.008 0.000 1.274 596 W CB -0.291 29.166 29.460 -0.004 0.000 1.138 596 W HN 0.376 nan 8.180 nan 0.000 0.515 597 S N 0.497 116.316 115.700 0.199 0.000 2.356 597 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 597 S C 1.854 176.457 174.600 0.004 0.000 1.032 597 S CA 1.628 59.887 58.200 0.099 0.000 1.005 597 S CB -0.514 62.746 63.200 0.100 0.000 0.867 597 S HN 0.245 nan 8.310 nan 0.000 0.449 598 I N 1.435 122.004 120.570 -0.001 0.000 2.394 598 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 598 I C 2.703 178.775 176.117 -0.075 0.000 1.136 598 I CA 1.002 62.285 61.300 -0.028 0.000 1.425 598 I CB -0.456 37.533 38.000 -0.018 0.000 1.079 598 I HN 0.386 nan 8.210 nan 0.000 0.425 599 A N 0.244 122.986 122.820 -0.129 0.000 1.897 599 A HA -0.213 4.106 4.320 -0.000 0.000 0.215 599 A C 2.243 179.694 177.584 -0.221 0.000 1.181 599 A CA 1.519 53.437 52.037 -0.199 0.000 0.620 599 A CB -0.465 18.355 19.000 -0.300 0.000 0.821 599 A HN 0.379 nan 8.150 nan 0.000 0.443 600 E N -0.209 119.840 120.200 -0.251 0.000 2.072 600 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 600 E C 2.018 178.552 176.600 -0.110 0.000 0.985 600 E CA 1.304 57.581 56.400 -0.204 0.000 0.801 600 E CB -0.064 29.536 29.700 -0.167 0.000 0.750 600 E HN 0.569 nan 8.360 nan 0.000 0.452 601 K N 0.306 120.660 120.400 -0.077 0.000 2.020 601 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 601 K C 1.498 178.062 176.600 -0.059 0.000 1.050 601 K CA 1.444 57.701 56.287 -0.050 0.000 0.929 601 K CB -0.078 32.403 32.500 -0.031 0.000 0.714 601 K HN 0.139 nan 8.250 nan 0.000 0.443 602 N N 0.062 118.720 118.700 -0.071 0.000 2.434 602 N HA -0.026 4.714 4.740 -0.000 0.000 0.196 602 N C 0.412 175.874 175.510 -0.081 0.000 1.183 602 N CA 0.728 53.736 53.050 -0.069 0.000 0.849 602 N CB 0.620 39.068 38.487 -0.064 0.000 0.992 602 N HN 0.377 nan 8.380 nan 0.000 0.460 603 G N 1.635 110.380 108.800 -0.093 0.000 2.258 603 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.274 603 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.274 603 G C 0.069 174.900 174.900 -0.116 0.000 1.021 603 G CA 0.048 45.090 45.100 -0.097 0.000 0.798 603 G HN 0.375 nan 8.290 nan 0.000 0.507 604 I N 0.190 120.673 120.570 -0.144 0.000 2.325 604 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 604 I C 0.576 176.566 176.117 -0.213 0.000 1.019 604 I CA -0.942 60.263 61.300 -0.158 0.000 1.302 604 I CB 1.110 39.019 38.000 -0.153 0.000 1.401 604 I HN -0.066 nan 8.210 nan 0.000 0.485 605 E N 6.108 126.197 120.200 -0.186 0.000 2.415 605 E HA 0.327 4.677 4.350 -0.000 0.000 0.263 605 E C -0.797 175.654 176.600 -0.249 0.000 0.995 605 E CA 0.470 56.745 56.400 -0.207 0.000 0.915 605 E CB 0.699 30.305 29.700 -0.156 0.000 0.951 605 E HN 0.451 nan 8.360 nan 0.000 0.449 606 I N 2.404 122.775 120.570 -0.332 0.000 2.802 606 I HA 0.254 4.424 4.170 -0.000 0.000 0.298 606 I C -1.078 174.910 176.117 -0.215 0.000 1.176 606 I CA -0.571 60.517 61.300 -0.352 0.000 1.025 606 I CB 1.424 39.081 38.000 -0.572 0.000 1.243 606 I HN 0.474 nan 8.210 nan 0.000 0.424 607 Q N 5.606 125.381 119.800 -0.042 0.000 2.445 607 Q HA 0.685 5.025 4.340 -0.000 0.000 0.281 607 Q C -1.390 174.731 176.000 0.202 0.000 1.101 607 Q CA -0.867 54.998 55.803 0.104 0.000 0.833 607 Q CB 3.502 32.203 28.738 -0.062 0.000 1.416 607 Q HN 0.607 nan 8.270 nan 0.000 0.451 608 I N -0.565 120.092 120.570 0.146 0.000 2.722 608 I HA 0.777 4.947 4.170 -0.000 0.000 0.295 608 I C -1.158 174.957 176.117 -0.002 0.000 1.161 608 I CA -0.239 61.101 61.300 0.067 0.000 1.032 608 I CB 2.129 40.156 38.000 0.045 0.000 1.244 608 I HN 0.747 nan 8.210 nan 0.000 0.421 609 G N 4.853 113.677 108.800 0.040 0.000 2.488 609 G HA2 0.518 4.478 3.960 -0.000 0.000 0.301 609 G HA3 0.518 4.478 3.960 -0.000 0.000 0.301 609 G C -2.115 173.007 174.900 0.371 0.000 1.339 609 G CA -0.546 44.661 45.100 0.178 0.000 0.803 609 G HN 0.468 nan 8.290 nan 0.000 0.482 610 V N -0.155 119.967 119.914 0.346 0.000 2.547 610 V HA 0.871 4.991 4.120 -0.000 0.000 0.299 610 V C 0.407 176.568 176.094 0.111 0.000 1.040 610 V CA -0.204 62.233 62.300 0.228 0.000 0.913 610 V CB 1.425 33.318 31.823 0.116 0.000 0.992 610 V HN 1.072 nan 8.190 nan 0.000 0.449 611 T N 1.941 116.462 114.554 -0.055 0.000 2.671 611 T HA 0.674 5.024 4.350 -0.000 0.000 0.300 611 T C -0.135 174.463 174.700 -0.169 0.000 1.238 611 T CA 0.184 62.100 62.100 -0.307 0.000 1.020 611 T CB 1.783 70.082 68.868 -0.949 0.000 1.503 611 T HN 1.017 nan 8.240 nan 0.000 0.497 612 G N -0.829 107.857 108.800 -0.189 0.000 2.477 612 G HA2 0.614 4.574 3.960 -0.000 0.000 0.304 612 G HA3 0.614 4.574 3.960 -0.000 0.000 0.304 612 G C 0.438 175.284 174.900 -0.089 0.000 1.175 612 G CA 0.302 45.337 45.100 -0.109 0.000 0.907 612 G HN 1.489 nan 8.290 nan 0.000 0.509 613 G N -1.408 107.361 108.800 -0.052 0.000 2.610 613 G HA2 0.475 4.435 3.960 -0.000 0.000 0.304 613 G HA3 0.475 4.435 3.960 -0.000 0.000 0.304 613 G C 0.068 174.977 174.900 0.014 0.000 1.309 613 G CA -0.039 45.043 45.100 -0.030 0.000 0.906 613 G HN 1.894 nan 8.290 nan 0.000 0.521 614 G N -1.565 107.258 108.800 0.039 0.000 2.730 614 G HA2 1.115 5.075 3.960 -0.000 0.000 0.289 614 G HA3 1.115 5.075 3.960 -0.000 0.000 0.289 614 G C -0.169 174.806 174.900 0.125 0.000 1.341 614 G CA 0.947 46.098 45.100 0.084 0.000 0.932 614 G HN 2.169 nan 8.290 nan 0.000 0.481 615 T N -2.758 111.910 114.554 0.190 0.000 2.883 615 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 615 T C 0.065 174.868 174.700 0.173 0.000 1.117 615 T CA -0.502 61.704 62.100 0.176 0.000 1.006 615 T CB 2.113 71.097 68.868 0.193 0.000 1.191 615 T HN 0.212 nan 8.240 nan 0.000 0.508 616 D N 0.819 121.306 120.400 0.146 0.000 2.203 616 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 616 D C 2.220 178.659 176.300 0.230 0.000 0.997 616 D CA 1.781 55.882 54.000 0.169 0.000 0.863 616 D CB -0.510 40.380 40.800 0.149 0.000 0.928 616 D HN 0.782 nan 8.370 nan 0.000 0.458 617 A N 0.777 123.707 122.820 0.183 0.000 2.070 617 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 617 A C 2.269 180.058 177.584 0.342 0.000 1.159 617 A CA 1.813 53.959 52.037 0.180 0.000 0.656 617 A CB -0.454 18.538 19.000 -0.013 0.000 0.800 617 A HN 0.317 nan 8.150 nan 0.000 0.453 618 S N -0.359 115.555 115.700 0.358 0.000 2.481 618 S HA 0.197 4.667 4.470 -0.000 0.000 0.231 618 S C 1.677 176.383 174.600 0.176 0.000 0.996 618 S CA 0.868 59.223 58.200 0.259 0.000 0.942 618 S CB -0.370 62.919 63.200 0.149 0.000 0.768 618 S HN 0.826 nan 8.310 nan 0.000 0.520 619 A N -0.268 122.680 122.820 0.213 0.000 2.238 619 A HA 0.457 4.777 4.320 -0.000 0.000 0.208 619 A C 1.046 178.609 177.584 -0.034 0.000 1.177 619 A CA 0.145 52.236 52.037 0.089 0.000 0.804 619 A CB -0.629 18.422 19.000 0.085 0.000 0.823 619 A HN 0.566 nan 8.150 nan 0.000 0.482 620 F N -0.839 119.143 119.950 0.052 0.000 2.746 620 F HA 0.104 4.631 4.527 -0.000 0.000 0.320 620 F C 2.124 177.946 175.800 0.036 0.000 1.097 620 F CA 0.255 58.280 58.000 0.042 0.000 1.195 620 F CB 0.292 39.313 39.000 0.034 0.000 1.056 620 F HN 0.448 nan 8.300 nan 0.000 0.562 621 Q N -0.359 119.541 119.800 0.168 0.000 2.435 621 Q HA -0.137 4.203 4.340 -0.000 0.000 0.207 621 Q C 1.209 177.241 176.000 0.053 0.000 0.956 621 Q CA 1.237 57.106 55.803 0.109 0.000 0.917 621 Q CB -0.303 28.484 28.738 0.081 0.000 0.997 621 Q HN 0.138 nan 8.270 nan 0.000 0.497 622 D N 1.928 122.340 120.400 0.020 0.000 2.172 622 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 622 D C 1.629 177.922 176.300 -0.012 0.000 0.999 622 D CA 1.869 55.854 54.000 -0.025 0.000 0.856 622 D CB 0.245 40.992 40.800 -0.088 0.000 0.934 622 D HN 0.534 nan 8.370 nan 0.000 0.453 623 R N -1.721 118.807 120.500 0.047 0.000 2.540 623 R HA 0.209 4.549 4.340 -0.000 0.000 0.273 623 R C -0.148 176.290 176.300 0.230 0.000 0.937 623 R CA -0.221 55.935 56.100 0.094 0.000 1.127 623 R CB 0.105 30.387 30.300 -0.030 0.000 1.745 623 R HN -0.046 nan 8.270 nan 0.000 0.485 624 S N 0.779 116.600 115.700 0.202 0.000 2.677 624 S HA 0.526 4.996 4.470 -0.000 0.000 0.304 624 S C -0.828 173.811 174.600 0.064 0.000 1.108 624 S CA -0.778 57.501 58.200 0.131 0.000 0.944 624 S CB 2.473 65.764 63.200 0.152 0.000 1.127 624 S HN 0.071 nan 8.310 nan 0.000 0.511 625 K N 2.203 122.601 120.400 -0.004 0.000 2.339 625 K HA 0.362 4.682 4.320 -0.000 0.000 0.286 625 K C 0.076 176.661 176.600 -0.026 0.000 1.050 625 K CA -0.118 56.185 56.287 0.027 0.000 0.956 625 K CB 0.554 33.107 32.500 0.088 0.000 0.990 625 K HN 0.739 nan 8.250 nan 0.000 0.475 626 T N 0.524 115.078 114.554 -0.000 0.000 2.932 626 T HA 0.750 5.099 4.350 -0.000 0.000 0.289 626 T C -0.856 173.766 174.700 -0.130 0.000 1.039 626 T CA -0.979 61.085 62.100 -0.060 0.000 1.024 626 T CB 1.310 70.278 68.868 0.167 0.000 1.090 626 T HN 0.332 nan 8.240 nan 0.000 0.496 627 L N 0.446 121.423 121.223 -0.409 0.000 2.672 627 L HA 0.751 5.090 4.340 -0.000 0.000 0.256 627 L C -1.456 175.084 176.870 -0.549 0.000 0.946 627 L CA -0.486 54.051 54.840 -0.506 0.000 0.889 627 L CB 1.719 43.592 42.059 -0.311 0.000 1.441 627 L HN 1.221 nan 8.230 nan 0.000 0.418 628 A N 3.265 125.702 122.820 -0.638 0.000 2.337 628 A HA 0.914 5.234 4.320 -0.000 0.000 0.329 628 A C -1.508 176.086 177.584 0.017 0.000 1.146 628 A CA -0.445 51.436 52.037 -0.259 0.000 0.800 628 A CB 1.102 19.920 19.000 -0.303 0.000 1.220 628 A HN 0.882 nan 8.150 nan 0.000 0.472 629 L N -0.507 120.798 121.223 0.137 0.000 2.388 629 L HA 0.960 5.300 4.340 -0.000 0.000 0.264 629 L C -0.255 176.723 176.870 0.179 0.000 0.998 629 L CA -0.442 54.485 54.840 0.145 0.000 0.817 629 L CB 1.924 44.063 42.059 0.134 0.000 1.338 629 L HN 0.444 nan 8.230 nan 0.000 0.414 630 S N 0.068 115.863 115.700 0.159 0.000 2.607 630 S HA 0.714 5.184 4.470 -0.000 0.000 0.273 630 S C -1.249 173.397 174.600 0.077 0.000 1.148 630 S CA -0.750 57.593 58.200 0.238 0.000 0.833 630 S CB 2.248 65.625 63.200 0.295 0.000 1.130 630 S HN 0.769 nan 8.310 nan 0.000 0.470 631 V N 2.570 122.453 119.914 -0.053 0.000 2.472 631 V HA 0.563 4.683 4.120 -0.000 0.000 0.290 631 V C -2.692 173.345 176.094 -0.095 0.000 1.037 631 V CA -2.416 59.742 62.300 -0.238 0.000 0.908 631 V CB 1.330 32.802 31.823 -0.586 0.000 0.985 631 V HN 0.638 nan 8.190 nan 0.000 0.454 632 P HA 0.321 nan 4.420 nan 0.000 0.267 632 P C -0.874 176.451 177.300 0.042 0.000 1.205 632 P CA 0.419 63.577 63.100 0.096 0.000 0.765 632 P CB 0.263 31.988 31.700 0.043 0.000 0.828 633 I N 3.076 123.696 120.570 0.084 0.000 2.498 633 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 633 I C 0.479 176.574 176.117 -0.037 0.000 1.032 633 I CA -0.916 60.398 61.300 0.024 0.000 1.073 633 I CB 2.016 40.059 38.000 0.072 0.000 1.251 633 I HN 0.101 nan 8.210 nan 0.000 0.426 634 K N 5.057 125.354 120.400 -0.171 0.000 2.118 634 K HA 0.383 4.703 4.320 -0.000 0.000 0.267 634 K C -0.961 175.419 176.600 -0.366 0.000 0.991 634 K CA -0.548 55.450 56.287 -0.481 0.000 0.916 634 K CB 0.693 32.592 32.500 -1.002 0.000 1.041 634 K HN 0.451 nan 8.250 nan 0.000 0.455 635 Y N -1.227 119.099 120.300 0.044 0.000 3.689 635 Y HA -0.221 4.329 4.550 -0.000 0.000 0.221 635 Y C -0.127 175.826 175.900 0.088 0.000 1.247 635 Y CA -0.543 57.587 58.100 0.050 0.000 1.671 635 Y CB -2.513 35.966 38.460 0.031 0.000 1.521 635 Y HN 0.477 nan 8.280 nan 0.000 0.632 636 L N 1.815 123.142 121.223 0.174 0.000 2.514 636 L HA 0.180 4.520 4.340 -0.000 0.000 0.280 636 L C 1.434 178.483 176.870 0.298 0.000 1.223 636 L CA 0.765 55.725 54.840 0.200 0.000 0.864 636 L CB -0.077 42.049 42.059 0.111 0.000 1.118 636 L HN 0.528 nan 8.230 nan 0.000 0.494 637 H N 1.176 120.335 119.070 0.149 0.000 2.999 637 H HA -0.154 4.402 4.556 -0.000 0.000 0.262 637 H C -0.064 175.362 175.328 0.165 0.000 1.240 637 H CA 0.533 56.672 56.048 0.152 0.000 1.115 637 H CB -1.196 28.642 29.762 0.127 0.000 1.274 637 H HN 0.791 nan 8.280 nan 0.000 0.358 638 S N -0.606 115.231 115.700 0.229 0.000 2.740 638 S HA 0.352 4.822 4.470 -0.000 0.000 0.300 638 S C 1.022 175.697 174.600 0.125 0.000 1.147 638 S CA -0.343 57.949 58.200 0.153 0.000 0.871 638 S CB 2.104 65.374 63.200 0.116 0.000 1.173 638 S HN 0.392 nan 8.310 nan 0.000 0.510 639 E N -0.278 119.942 120.200 0.033 0.000 2.502 639 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 639 E C 1.060 177.695 176.600 0.059 0.000 1.062 639 E CA 0.667 57.094 56.400 0.045 0.000 0.867 639 E CB -0.325 29.353 29.700 -0.036 0.000 0.888 639 E HN 0.577 nan 8.360 nan 0.000 0.510 640 V N -0.580 119.370 119.914 0.061 0.000 3.121 640 V HA 0.120 4.240 4.120 -0.000 0.000 0.344 640 V C 0.309 176.524 176.094 0.201 0.000 1.390 640 V CA -0.761 61.585 62.300 0.076 0.000 1.177 640 V CB -0.948 30.860 31.823 -0.025 0.000 1.163 640 V HN 0.202 nan 8.190 nan 0.000 0.484 641 E N 0.744 121.064 120.200 0.199 0.000 2.452 641 E HA 0.254 4.604 4.350 -0.000 0.000 0.261 641 E C -0.422 176.267 176.600 0.149 0.000 0.987 641 E CA 0.255 56.781 56.400 0.211 0.000 0.926 641 E CB 0.337 30.157 29.700 0.199 0.000 0.934 641 E HN 0.372 nan 8.360 nan 0.000 0.452 642 T N 3.510 118.127 114.554 0.104 0.000 2.881 642 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 642 T C -0.801 173.927 174.700 0.048 0.000 1.000 642 T CA -0.854 61.287 62.100 0.068 0.000 0.978 642 T CB 0.759 69.665 68.868 0.062 0.000 0.997 642 T HN 0.500 nan 8.240 nan 0.000 0.443 643 L N 0.331 121.594 121.223 0.066 0.000 2.333 643 L HA 0.711 5.051 4.340 -0.000 0.000 0.263 643 L C -0.457 176.486 176.870 0.122 0.000 1.014 643 L CA -0.940 53.931 54.840 0.050 0.000 0.820 643 L CB 1.169 43.167 42.059 -0.101 0.000 1.352 643 L HN 0.575 nan 8.230 nan 0.000 0.421 644 H N 1.950 121.010 119.070 -0.016 0.000 2.604 644 H HA 0.372 4.928 4.556 -0.000 0.000 0.306 644 H C 0.624 175.842 175.328 -0.183 0.000 1.075 644 H CA -0.038 55.893 56.048 -0.194 0.000 1.357 644 H CB 1.570 31.202 29.762 -0.216 0.000 1.426 644 H HN 0.873 nan 8.280 nan 0.000 0.470 645 L N 3.985 125.109 121.223 -0.166 0.000 2.079 645 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 645 L C 2.275 179.178 176.870 0.055 0.000 1.081 645 L CA 1.471 56.281 54.840 -0.051 0.000 0.752 645 L CB -0.343 41.648 42.059 -0.112 0.000 0.896 645 L HN 0.569 nan 8.230 nan 0.000 0.433 646 N N -0.080 118.754 118.700 0.222 0.000 2.166 646 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 646 N C 1.447 176.950 175.510 -0.012 0.000 1.019 646 N CA 1.336 54.444 53.050 0.095 0.000 0.856 646 N CB -0.055 38.490 38.487 0.097 0.000 0.993 646 N HN 0.207 nan 8.380 nan 0.000 0.426 647 D N -0.081 120.301 120.400 -0.030 0.000 2.123 647 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 647 D C 1.859 178.106 176.300 -0.087 0.000 0.992 647 D CA 0.625 54.560 54.000 -0.108 0.000 0.833 647 D CB -0.385 40.338 40.800 -0.128 0.000 0.954 647 D HN 0.269 nan 8.370 nan 0.000 0.455 648 L N 1.192 122.375 121.223 -0.066 0.000 2.093 648 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 648 L C 1.857 178.711 176.870 -0.026 0.000 1.085 648 L CA 1.619 56.429 54.840 -0.049 0.000 0.755 648 L CB -0.379 41.663 42.059 -0.029 0.000 0.904 648 L HN -0.032 nan 8.230 nan 0.000 0.435 649 E N -0.340 119.843 120.200 -0.028 0.000 2.031 649 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 649 E C 2.091 178.661 176.600 -0.050 0.000 0.994 649 E CA 1.574 57.954 56.400 -0.033 0.000 0.800 649 E CB -0.145 29.538 29.700 -0.028 0.000 0.752 649 E HN 0.500 nan 8.360 nan 0.000 0.447 650 K N 0.535 120.898 120.400 -0.063 0.000 2.147 650 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 650 K C 2.230 178.780 176.600 -0.083 0.000 1.049 650 K CA 0.690 56.929 56.287 -0.080 0.000 0.936 650 K CB -0.160 32.281 32.500 -0.099 0.000 0.722 650 K HN 0.041 nan 8.250 nan 0.000 0.446 651 L N 1.082 122.263 121.223 -0.071 0.000 2.017 651 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 651 L C 1.994 178.815 176.870 -0.081 0.000 1.073 651 L CA 1.574 56.377 54.840 -0.061 0.000 0.745 651 L CB -0.438 41.614 42.059 -0.012 0.000 0.894 651 L HN -0.119 nan 8.230 nan 0.000 0.432 652 V N 0.089 119.959 119.914 -0.073 0.000 2.407 652 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 652 V C 2.683 178.707 176.094 -0.116 0.000 1.055 652 V CA 2.160 64.397 62.300 -0.105 0.000 1.049 652 V CB -0.846 30.927 31.823 -0.084 0.000 0.662 652 V HN 0.574 nan 8.190 nan 0.000 0.455 653 K N -0.110 120.236 120.400 -0.089 0.000 2.057 653 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 653 K C 2.119 178.666 176.600 -0.087 0.000 1.049 653 K CA 1.637 57.877 56.287 -0.078 0.000 0.931 653 K CB -0.259 32.200 32.500 -0.068 0.000 0.714 653 K HN 0.338 nan 8.250 nan 0.000 0.440 654 L N 1.392 122.552 121.223 -0.105 0.000 2.046 654 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 654 L C 1.913 178.695 176.870 -0.146 0.000 1.077 654 L CA 1.503 56.275 54.840 -0.115 0.000 0.747 654 L CB -0.273 41.716 42.059 -0.117 0.000 0.896 654 L HN 0.265 nan 8.230 nan 0.000 0.432 655 I N -0.492 119.955 120.570 -0.206 0.000 2.163 655 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 655 I C 2.394 178.337 176.117 -0.290 0.000 1.085 655 I CA 1.608 62.694 61.300 -0.357 0.000 1.347 655 I CB -0.333 37.352 38.000 -0.525 0.000 1.044 655 I HN 0.353 nan 8.210 nan 0.000 0.408 656 E N 0.824 120.902 120.200 -0.203 0.000 2.051 656 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 656 E C 2.356 178.936 176.600 -0.033 0.000 0.991 656 E CA 1.331 57.640 56.400 -0.152 0.000 0.799 656 E CB -0.263 29.394 29.700 -0.072 0.000 0.748 656 E HN 0.521 nan 8.360 nan 0.000 0.449 657 A N 1.324 124.161 122.820 0.029 0.000 1.917 657 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 657 A C 2.219 179.840 177.584 0.062 0.000 1.182 657 A CA 1.306 53.400 52.037 0.096 0.000 0.633 657 A CB -0.773 18.235 19.000 0.014 0.000 0.819 657 A HN 0.152 nan 8.150 nan 0.000 0.448 658 L N -0.960 120.248 121.223 -0.024 0.000 2.046 658 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 658 L C 3.130 179.997 176.870 -0.005 0.000 1.077 658 L CA 1.038 55.858 54.840 -0.033 0.000 0.747 658 L CB -0.660 41.339 42.059 -0.101 0.000 0.896 658 L HN 0.461 nan 8.230 nan 0.000 0.432 659 A N -0.051 122.740 122.820 -0.047 0.000 1.948 659 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 659 A C 2.054 179.534 177.584 -0.173 0.000 1.177 659 A CA 1.786 53.745 52.037 -0.129 0.000 0.636 659 A CB -0.814 18.008 19.000 -0.297 0.000 0.815 659 A HN 0.371 nan 8.150 nan 0.000 0.449 660 F N -1.057 118.898 119.950 0.009 0.000 2.270 660 F HA 0.020 4.547 4.527 -0.000 0.000 0.295 660 F C 2.430 178.238 175.800 0.012 0.000 1.087 660 F CA 1.404 59.408 58.000 0.007 0.000 1.365 660 F CB 0.133 39.120 39.000 -0.022 0.000 1.056 660 F HN 0.234 nan 8.300 nan 0.000 0.506 661 E N -0.500 119.804 120.200 0.173 0.000 2.465 661 E HA 0.133 4.483 4.350 -0.000 0.000 0.209 661 E C 0.843 177.474 176.600 0.052 0.000 0.951 661 E CA -0.190 56.272 56.400 0.103 0.000 0.997 661 E CB 0.691 30.437 29.700 0.076 0.000 1.025 661 E HN 0.180 nan 8.360 nan 0.000 0.500 662 L N 0.000 121.236 121.223 0.021 0.000 2.949 662 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 662 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 662 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 662 L HN 0.000 nan 8.230 nan 0.000 0.502