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 3n6o_1_A DATA FIRST_RESID 337 DATA SEQUENCE GHMVTRIENL ENAKKLWDNA NSMLEKGNIS GYLKAANELH KFMKEKNLKE DATA SEQUENCE DDLRPELSDK TISPKGYAIL QSLWGAASDY SRAAATLTES TVEPGLVSAV DATA SEQUENCE NKMSAFFMDC KLSPNERATP DPDFKVGKSK ILVGIMQFIK DVADPTSKIW DATA SEQUENCE MHNTKALMNH KIAAIQKLER SNNVNDETLE SVLSSKGENL SEYLSYKYAT DATA SEQUENCE KDEGREHRYT ASTENFKNVK EKYQQMRGDA LKTEILADFK DKLAEATDEQ DATA SEQUENCE SLKQIVAELK SKDEYRILAK GQGLTTQLLG LKTSSVSSFE KMVEETRESI DATA SEQUENCE KSQ 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 337 G HA2 0.000 nan 3.960 nan 0.000 0.244 337 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 337 G C 0.000 174.963 174.900 0.104 0.000 0.946 337 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 338 H N -1.114 117.959 119.070 0.005 0.000 3.094 338 H HA 0.505 5.062 4.556 0.002 0.000 0.335 338 H C -1.067 174.265 175.328 0.007 0.000 1.254 338 H CA -0.744 55.309 56.048 0.008 0.000 1.240 338 H CB 1.961 31.730 29.762 0.011 0.000 1.936 338 H HN 0.502 nan 8.280 nan 0.000 0.536 339 M N 2.686 122.255 119.600 -0.052 0.000 2.591 339 M HA 0.502 4.983 4.480 0.002 0.000 0.306 339 M C -1.264 174.956 176.300 -0.133 0.000 1.190 339 M CA -0.981 54.279 55.300 -0.066 0.000 0.889 339 M CB 2.794 35.375 32.600 -0.031 0.000 1.728 339 M HN 0.154 nan 8.290 nan 0.000 0.458 340 V N 0.068 119.939 119.914 -0.073 0.000 2.735 340 V HA 0.526 4.647 4.120 0.002 0.000 0.310 340 V C 0.131 176.209 176.094 -0.028 0.000 1.061 340 V CA -0.932 61.335 62.300 -0.056 0.000 0.913 340 V CB 1.939 33.752 31.823 -0.016 0.000 1.005 340 V HN 0.981 nan 8.190 nan 0.000 0.428 341 T N 0.731 115.273 114.554 -0.019 0.000 2.748 341 T HA 0.183 4.534 4.350 0.002 0.000 0.304 341 T C 1.122 175.825 174.700 0.006 0.000 1.041 341 T CA 0.018 62.114 62.100 -0.008 0.000 1.033 341 T CB 0.965 69.829 68.868 -0.006 0.000 0.995 341 T HN 0.709 nan 8.240 nan 0.000 0.536 342 R N -0.200 120.302 120.500 0.003 0.000 2.075 342 R HA -0.070 4.271 4.340 0.002 0.000 0.232 342 R C 2.159 178.474 176.300 0.026 0.000 1.126 342 R CA 0.963 57.070 56.100 0.011 0.000 0.963 342 R CB -0.367 29.934 30.300 0.002 0.000 0.858 342 R HN 0.674 nan 8.270 nan 0.000 0.435 343 I N 1.695 122.275 120.570 0.017 0.000 2.113 343 I HA -0.315 3.856 4.170 0.002 0.000 0.242 343 I C 2.348 178.486 176.117 0.034 0.000 1.064 343 I CA 1.693 63.004 61.300 0.018 0.000 1.320 343 I CB -1.350 36.655 38.000 0.008 0.000 1.028 343 I HN 0.370 nan 8.210 nan 0.000 0.406 344 E N 0.522 120.744 120.200 0.037 0.000 2.110 344 E HA -0.215 4.136 4.350 0.002 0.000 0.193 344 E C 1.931 178.594 176.600 0.106 0.000 0.988 344 E CA 1.151 57.582 56.400 0.051 0.000 0.804 344 E CB 0.089 29.810 29.700 0.035 0.000 0.745 344 E HN 0.441 nan 8.360 nan 0.000 0.458 345 N N 0.468 119.252 118.700 0.141 0.000 2.188 345 N HA -0.125 4.616 4.740 0.002 0.000 0.184 345 N C 1.947 177.629 175.510 0.287 0.000 1.018 345 N CA 0.760 53.982 53.050 0.287 0.000 0.858 345 N CB -0.217 38.366 38.487 0.160 0.000 0.989 345 N HN 0.234 nan 8.380 nan 0.000 0.426 346 L N 0.842 122.155 121.223 0.151 0.000 2.083 346 L HA -0.154 4.187 4.340 0.002 0.000 0.209 346 L C 2.364 179.279 176.870 0.075 0.000 1.083 346 L CA 1.081 55.986 54.840 0.108 0.000 0.752 346 L CB -0.261 41.827 42.059 0.048 0.000 0.899 346 L HN 0.092 nan 8.230 nan 0.000 0.433 347 E N 0.560 120.794 120.200 0.055 0.000 2.106 347 E HA -0.242 4.109 4.350 0.002 0.000 0.192 347 E C 1.816 178.417 176.600 0.001 0.000 0.984 347 E CA 1.416 57.831 56.400 0.025 0.000 0.806 347 E CB -0.110 29.601 29.700 0.018 0.000 0.750 347 E HN 0.314 nan 8.360 nan 0.000 0.458 348 N N -0.494 118.196 118.700 -0.017 0.000 2.300 348 N HA 0.002 4.743 4.740 0.002 0.000 0.179 348 N C 1.443 176.802 175.510 -0.252 0.000 1.016 348 N CA 1.267 54.206 53.050 -0.185 0.000 0.876 348 N CB -0.235 38.051 38.487 -0.334 0.000 0.979 348 N HN 0.205 nan 8.380 nan 0.000 0.432 349 A N 0.560 123.352 122.820 -0.046 0.000 1.930 349 A HA -0.121 4.200 4.320 0.002 0.000 0.217 349 A C 2.121 179.776 177.584 0.118 0.000 1.175 349 A CA 1.314 53.409 52.037 0.096 0.000 0.627 349 A CB -0.563 18.602 19.000 0.274 0.000 0.815 349 A HN 0.369 nan 8.150 nan 0.000 0.443 350 K N 0.086 120.531 120.400 0.075 0.000 2.057 350 K HA -0.170 4.151 4.320 0.002 0.000 0.207 350 K C 1.958 178.645 176.600 0.146 0.000 1.049 350 K CA 1.731 58.072 56.287 0.090 0.000 0.931 350 K CB -0.165 32.351 32.500 0.027 0.000 0.714 350 K HN 0.460 nan 8.250 nan 0.000 0.440 351 K N 0.477 120.916 120.400 0.064 0.000 2.057 351 K HA -0.118 4.203 4.320 0.002 0.000 0.207 351 K C 2.127 178.773 176.600 0.077 0.000 1.049 351 K CA 1.338 57.657 56.287 0.054 0.000 0.931 351 K CB -0.119 32.374 32.500 -0.013 0.000 0.714 351 K HN 0.156 nan 8.250 nan 0.000 0.440 352 L N -0.835 120.420 121.223 0.054 0.000 2.093 352 L HA -0.159 4.182 4.340 0.002 0.000 0.208 352 L C 2.357 179.344 176.870 0.195 0.000 1.085 352 L CA 1.052 55.935 54.840 0.071 0.000 0.755 352 L CB -0.364 41.709 42.059 0.023 0.000 0.904 352 L HN 0.352 nan 8.230 nan 0.000 0.435 353 W N 1.497 122.860 121.300 0.106 0.000 2.379 353 W HA -0.199 4.463 4.660 0.003 0.000 0.307 353 W C 2.269 178.914 176.519 0.210 0.000 1.200 353 W CA 1.503 58.968 57.345 0.201 0.000 1.297 353 W CB 0.008 29.540 29.460 0.119 0.000 1.140 353 W HN 0.127 nan 8.180 nan 0.000 0.507 354 D N 0.231 120.899 120.400 0.446 0.000 2.133 354 D HA -0.252 4.389 4.640 0.002 0.000 0.195 354 D C 1.664 177.979 176.300 0.026 0.000 0.997 354 D CA 1.701 55.840 54.000 0.232 0.000 0.840 354 D CB -0.770 40.155 40.800 0.208 0.000 0.947 354 D HN 0.222 nan 8.370 nan 0.000 0.452 355 N N 0.588 119.302 118.700 0.024 0.000 2.149 355 N HA -0.116 4.625 4.740 0.002 0.000 0.188 355 N C 1.696 177.150 175.510 -0.093 0.000 1.019 355 N CA 1.255 54.289 53.050 -0.028 0.000 0.857 355 N CB -0.389 38.088 38.487 -0.016 0.000 0.997 355 N HN 0.170 nan 8.380 nan 0.000 0.426 356 A N 0.965 123.700 122.820 -0.142 0.000 1.873 356 A HA -0.128 4.193 4.320 0.002 0.000 0.215 356 A C 2.175 179.544 177.584 -0.358 0.000 1.186 356 A CA 1.578 53.458 52.037 -0.262 0.000 0.616 356 A CB -0.760 18.018 19.000 -0.370 0.000 0.823 356 A HN 0.287 nan 8.150 nan 0.000 0.442 357 N N -0.006 118.436 118.700 -0.430 0.000 2.166 357 N HA -0.137 4.604 4.740 0.002 0.000 0.186 357 N C 1.950 177.313 175.510 -0.245 0.000 1.019 357 N CA 1.764 54.583 53.050 -0.385 0.000 0.856 357 N CB -0.280 37.945 38.487 -0.436 0.000 0.993 357 N HN 0.396 nan 8.380 nan 0.000 0.426 358 S N -0.717 114.884 115.700 -0.166 0.000 2.368 358 S HA -0.025 4.446 4.470 0.002 0.000 0.224 358 S C 1.934 176.462 174.600 -0.120 0.000 1.029 358 S CA 0.790 58.924 58.200 -0.110 0.000 0.988 358 S CB -0.176 62.986 63.200 -0.064 0.000 0.838 358 S HN 0.245 nan 8.310 nan 0.000 0.462 359 M N 0.660 120.187 119.600 -0.123 0.000 2.132 359 M HA -0.015 4.467 4.480 0.002 0.000 0.263 359 M C 2.218 178.428 176.300 -0.149 0.000 1.065 359 M CA 0.992 56.234 55.300 -0.097 0.000 1.122 359 M CB -1.404 31.161 32.600 -0.059 0.000 1.365 359 M HN 0.423 nan 8.290 nan 0.000 0.411 360 L N 0.965 122.026 121.223 -0.270 0.000 1.989 360 L HA -0.206 4.135 4.340 0.002 0.000 0.211 360 L C 2.329 179.015 176.870 -0.306 0.000 1.071 360 L CA 2.128 56.697 54.840 -0.452 0.000 0.749 360 L CB -0.863 40.763 42.059 -0.721 0.000 0.890 360 L HN 0.225 nan 8.230 nan 0.000 0.431 361 E N 0.023 120.074 120.200 -0.248 0.000 2.118 361 E HA -0.248 4.104 4.350 0.002 0.000 0.195 361 E C 2.054 178.562 176.600 -0.154 0.000 0.992 361 E CA 1.653 57.931 56.400 -0.202 0.000 0.804 361 E CB -0.146 29.462 29.700 -0.153 0.000 0.741 361 E HN 0.496 nan 8.360 nan 0.000 0.458 362 K N -1.280 119.052 120.400 -0.114 0.000 2.486 362 K HA 0.111 4.432 4.320 0.002 0.000 0.194 362 K C 0.980 177.553 176.600 -0.045 0.000 1.033 362 K CA 0.527 56.774 56.287 -0.066 0.000 1.004 362 K CB 0.111 32.582 32.500 -0.049 0.000 0.798 362 K HN 0.294 nan 8.250 nan 0.000 0.495 363 G N 2.223 110.980 108.800 -0.072 0.000 2.160 363 G HA2 -0.270 3.691 3.960 0.002 0.000 0.251 363 G HA3 -0.270 3.691 3.960 0.002 0.000 0.251 363 G C -0.336 174.554 174.900 -0.015 0.000 1.008 363 G CA 0.040 45.123 45.100 -0.029 0.000 0.724 363 G HN 0.348 nan 8.290 nan 0.000 0.514 364 N N 0.834 119.517 118.700 -0.029 0.000 2.482 364 N HA 0.293 5.034 4.740 0.002 0.000 0.242 364 N C 1.670 177.186 175.510 0.011 0.000 1.100 364 N CA -0.719 52.327 53.050 -0.006 0.000 0.946 364 N CB 0.102 38.582 38.487 -0.011 0.000 1.227 364 N HN 0.079 nan 8.380 nan 0.000 0.508 365 I N 1.648 122.234 120.570 0.027 0.000 2.163 365 I HA -0.232 3.939 4.170 0.002 0.000 0.240 365 I C 2.282 178.430 176.117 0.051 0.000 1.081 365 I CA 1.142 62.477 61.300 0.057 0.000 1.353 365 I CB -1.530 36.505 38.000 0.059 0.000 1.054 365 I HN 0.578 nan 8.210 nan 0.000 0.407 366 S N 0.864 116.588 115.700 0.040 0.000 2.383 366 S HA -0.065 4.407 4.470 0.002 0.000 0.227 366 S C 2.219 176.816 174.600 -0.004 0.000 1.026 366 S CA 0.991 59.215 58.200 0.040 0.000 0.981 366 S CB -1.233 62.016 63.200 0.081 0.000 0.818 366 S HN 0.423 nan 8.310 nan 0.000 0.472 367 G N 0.523 109.323 108.800 -0.000 0.000 2.422 367 G HA2 -0.200 3.761 3.960 0.002 0.000 0.218 367 G HA3 -0.200 3.761 3.960 0.002 0.000 0.218 367 G C 1.300 176.157 174.900 -0.071 0.000 1.146 367 G CA 0.945 46.032 45.100 -0.022 0.000 0.769 367 G HN 0.634 nan 8.290 nan 0.000 0.547 368 Y N 1.216 121.399 120.300 -0.196 0.000 2.163 368 Y HA 0.013 4.564 4.550 0.001 0.000 0.288 368 Y C 2.473 178.160 175.900 -0.354 0.000 1.136 368 Y CA 1.293 59.208 58.100 -0.308 0.000 1.147 368 Y CB -0.452 37.801 38.460 -0.346 0.000 0.987 368 Y HN 0.110 nan 8.280 nan 0.000 0.509 369 L N 0.320 121.111 121.223 -0.720 0.000 2.017 369 L HA -0.234 4.107 4.340 0.002 0.000 0.208 369 L C 2.540 178.928 176.870 -0.804 0.000 1.073 369 L CA 1.915 56.106 54.840 -1.081 0.000 0.745 369 L CB -0.572 40.691 42.059 -1.327 0.000 0.894 369 L HN 0.128 nan 8.230 nan 0.000 0.432 370 K N -0.067 120.117 120.400 -0.359 0.000 2.063 370 K HA -0.169 4.153 4.320 0.002 0.000 0.208 370 K C 2.220 178.767 176.600 -0.087 0.000 1.048 370 K CA 1.476 57.746 56.287 -0.028 0.000 0.928 370 K CB -0.313 32.222 32.500 0.059 0.000 0.713 370 K HN 0.304 nan 8.250 nan 0.000 0.442 371 A N 1.257 123.975 122.820 -0.170 0.000 1.930 371 A HA -0.090 4.231 4.320 0.002 0.000 0.217 371 A C 2.323 179.823 177.584 -0.139 0.000 1.175 371 A CA 1.733 53.693 52.037 -0.129 0.000 0.627 371 A CB -0.627 18.289 19.000 -0.140 0.000 0.815 371 A HN 0.341 nan 8.150 nan 0.000 0.443 372 A N 0.412 123.036 122.820 -0.327 0.000 1.902 372 A HA -0.221 4.100 4.320 0.002 0.000 0.217 372 A C 1.972 179.543 177.584 -0.020 0.000 1.181 372 A CA 2.096 54.014 52.037 -0.198 0.000 0.623 372 A CB -0.746 17.958 19.000 -0.493 0.000 0.818 372 A HN 0.604 nan 8.150 nan 0.000 0.443 373 N N -0.155 118.507 118.700 -0.062 0.000 2.104 373 N HA -0.165 4.576 4.740 0.002 0.000 0.190 373 N C 1.632 177.215 175.510 0.122 0.000 1.024 373 N CA 1.749 54.851 53.050 0.088 0.000 0.853 373 N CB -0.175 38.460 38.487 0.246 0.000 1.008 373 N HN 0.422 nan 8.380 nan 0.000 0.424 374 E N 0.132 120.389 120.200 0.095 0.000 2.110 374 E HA -0.154 4.197 4.350 0.002 0.000 0.193 374 E C 1.966 178.664 176.600 0.164 0.000 0.988 374 E CA 0.486 56.952 56.400 0.111 0.000 0.804 374 E CB -0.535 29.208 29.700 0.071 0.000 0.745 374 E HN 0.396 nan 8.360 nan 0.000 0.458 375 L N 1.257 122.594 121.223 0.191 0.000 2.012 375 L HA -0.193 4.148 4.340 0.002 0.000 0.210 375 L C 2.516 179.589 176.870 0.339 0.000 1.073 375 L CA 1.981 57.005 54.840 0.306 0.000 0.748 375 L CB -0.743 41.555 42.059 0.399 0.000 0.891 375 L HN 0.232 nan 8.230 nan 0.000 0.431 376 H N -0.157 118.975 119.070 0.103 0.000 2.353 376 H HA -0.225 4.332 4.556 0.002 0.000 0.300 376 H C 2.247 177.548 175.328 -0.046 0.000 1.090 376 H CA 2.134 58.065 56.048 -0.195 0.000 1.327 376 H CB 0.192 29.573 29.762 -0.635 0.000 1.383 376 H HN 0.402 nan 8.280 nan 0.000 0.508 377 K N -0.195 120.171 120.400 -0.057 0.000 2.032 377 K HA -0.182 4.139 4.320 0.002 0.000 0.209 377 K C 2.312 178.897 176.600 -0.025 0.000 1.048 377 K CA 1.665 57.910 56.287 -0.071 0.000 0.927 377 K CB -0.384 32.151 32.500 0.058 0.000 0.712 377 K HN 0.208 nan 8.250 nan 0.000 0.441 378 F N 0.906 120.834 119.950 -0.036 0.000 2.146 378 F HA -0.135 4.393 4.527 0.002 0.000 0.298 378 F C 1.949 177.742 175.800 -0.012 0.000 1.096 378 F CA 1.519 59.517 58.000 -0.004 0.000 1.275 378 F CB -0.057 38.967 39.000 0.039 0.000 1.008 378 F HN -0.005 nan 8.300 nan 0.000 0.480 379 M N 0.091 119.738 119.600 0.080 0.000 2.175 379 M HA -0.190 4.291 4.480 0.002 0.000 0.264 379 M C 2.344 178.561 176.300 -0.139 0.000 1.063 379 M CA 1.593 56.899 55.300 0.010 0.000 1.119 379 M CB -0.426 32.324 32.600 0.250 0.000 1.377 379 M HN 0.087 nan 8.290 nan 0.000 0.415 380 K N 0.590 120.853 120.400 -0.228 0.000 2.026 380 K HA -0.222 4.099 4.320 0.002 0.000 0.208 380 K C 1.866 178.353 176.600 -0.188 0.000 1.048 380 K CA 1.564 57.714 56.287 -0.230 0.000 0.929 380 K CB -0.115 32.169 32.500 -0.361 0.000 0.713 380 K HN 0.330 nan 8.250 nan 0.000 0.439 381 E N 0.281 120.348 120.200 -0.221 0.000 2.153 381 E HA -0.153 4.198 4.350 0.002 0.000 0.194 381 E C 0.819 177.270 176.600 -0.248 0.000 0.988 381 E CA 0.995 57.271 56.400 -0.206 0.000 0.811 381 E CB 0.289 29.873 29.700 -0.195 0.000 0.746 381 E HN 0.075 nan 8.360 nan 0.000 0.466 382 K N 0.947 121.130 120.400 -0.363 0.000 2.437 382 K HA 0.065 4.386 4.320 0.002 0.000 0.198 382 K C 0.032 176.533 176.600 -0.165 0.000 1.024 382 K CA -0.090 56.018 56.287 -0.298 0.000 1.148 382 K CB 0.027 32.260 32.500 -0.445 0.000 0.860 382 K HN 0.146 nan 8.250 nan 0.000 0.515 383 N N 0.979 119.603 118.700 -0.127 0.000 2.735 383 N HA -0.213 4.528 4.740 0.002 0.000 0.248 383 N C -0.701 174.786 175.510 -0.040 0.000 1.083 383 N CA 0.646 53.656 53.050 -0.067 0.000 0.703 383 N CB -1.454 37.002 38.487 -0.053 0.000 1.005 383 N HN 0.278 nan 8.380 nan 0.000 0.550 384 L N -0.067 121.136 121.223 -0.034 0.000 2.322 384 L HA 0.411 4.752 4.340 0.002 0.000 0.279 384 L C 0.740 177.646 176.870 0.060 0.000 1.036 384 L CA -0.440 54.408 54.840 0.014 0.000 0.807 384 L CB 1.286 43.367 42.059 0.036 0.000 1.226 384 L HN -0.171 nan 8.230 nan 0.000 0.433 385 K N 1.430 121.861 120.400 0.053 0.000 2.295 385 K HA 0.286 4.608 4.320 0.002 0.000 0.239 385 K C 0.509 177.123 176.600 0.024 0.000 0.991 385 K CA -0.708 55.621 56.287 0.069 0.000 0.845 385 K CB 1.709 34.235 32.500 0.044 0.000 1.197 385 K HN 0.401 nan 8.250 nan 0.000 0.441 386 E N 0.741 120.931 120.200 -0.017 0.000 2.130 386 E HA -0.247 4.104 4.350 0.002 0.000 0.196 386 E C 0.897 177.427 176.600 -0.116 0.000 0.998 386 E CA 2.164 58.477 56.400 -0.144 0.000 0.806 386 E CB -0.052 29.504 29.700 -0.240 0.000 0.738 386 E HN 0.618 nan 8.360 nan 0.000 0.459 387 D N 0.025 120.383 120.400 -0.071 0.000 2.347 387 D HA -0.126 4.515 4.640 0.002 0.000 0.215 387 D C 0.883 177.145 176.300 -0.062 0.000 0.976 387 D CA 0.581 54.538 54.000 -0.071 0.000 0.884 387 D CB -0.086 40.683 40.800 -0.052 0.000 0.915 387 D HN 0.051 nan 8.370 nan 0.000 0.526 388 D N 0.098 120.472 120.400 -0.044 0.000 2.149 388 D HA -0.083 4.559 4.640 0.002 0.000 0.201 388 D C 1.871 178.138 176.300 -0.054 0.000 0.972 388 D CA 0.568 54.548 54.000 -0.034 0.000 0.835 388 D CB 0.023 40.818 40.800 -0.009 0.000 0.966 388 D HN 0.236 nan 8.370 nan 0.000 0.476 389 L N 0.737 121.915 121.223 -0.075 0.000 2.307 389 L HA 0.098 4.439 4.340 0.002 0.000 0.211 389 L C 2.167 178.919 176.870 -0.195 0.000 1.099 389 L CA 0.950 55.722 54.840 -0.112 0.000 0.816 389 L CB -0.258 41.743 42.059 -0.097 0.000 0.952 389 L HN -0.213 nan 8.230 nan 0.000 0.455 390 R N 0.071 120.453 120.500 -0.197 0.000 2.080 390 R HA -0.143 4.198 4.340 0.002 0.000 0.236 390 R C -0.492 175.686 176.300 -0.203 0.000 1.137 390 R CA 2.133 58.092 56.100 -0.234 0.000 0.943 390 R CB -1.304 28.885 30.300 -0.184 0.000 0.846 390 R HN 0.319 nan 8.270 nan 0.000 0.431 391 P HA -0.129 nan 4.420 nan 0.000 0.218 391 P C 0.301 177.527 177.300 -0.123 0.000 1.148 391 P CA 1.154 64.185 63.100 -0.115 0.000 0.822 391 P CB -0.011 31.640 31.700 -0.082 0.000 0.784 392 E N -0.804 119.316 120.200 -0.134 0.000 2.478 392 E HA 0.004 4.356 4.350 0.002 0.000 0.198 392 E C 1.432 177.925 176.600 -0.178 0.000 1.046 392 E CA 0.572 56.896 56.400 -0.126 0.000 0.870 392 E CB -0.414 29.226 29.700 -0.099 0.000 0.818 392 E HN 0.394 nan 8.360 nan 0.000 0.527 393 L N 1.104 122.168 121.223 -0.265 0.000 2.700 393 L HA 0.078 4.419 4.340 0.002 0.000 0.234 393 L C 1.845 178.561 176.870 -0.257 0.000 1.156 393 L CA 0.087 54.704 54.840 -0.372 0.000 0.946 393 L CB -0.082 41.539 42.059 -0.730 0.000 1.216 393 L HN 0.019 nan 8.230 nan 0.000 0.493 394 S N -0.519 115.080 115.700 -0.169 0.000 2.419 394 S HA -0.187 4.284 4.470 0.002 0.000 0.235 394 S C 1.336 175.888 174.600 -0.081 0.000 1.019 394 S CA 1.303 59.434 58.200 -0.115 0.000 0.982 394 S CB -0.302 62.846 63.200 -0.086 0.000 0.789 394 S HN 0.605 nan 8.310 nan 0.000 0.490 395 D N 0.457 120.814 120.400 -0.073 0.000 2.325 395 D HA 0.162 4.803 4.640 0.002 0.000 0.225 395 D C 0.218 176.506 176.300 -0.021 0.000 1.096 395 D CA -0.027 53.950 54.000 -0.038 0.000 0.844 395 D CB 0.070 40.854 40.800 -0.026 0.000 0.925 395 D HN 0.210 nan 8.370 nan 0.000 0.513 396 K N 0.004 120.378 120.400 -0.043 0.000 2.281 396 K HA 0.590 4.911 4.320 0.002 0.000 0.242 396 K C -0.431 176.194 176.600 0.042 0.000 0.971 396 K CA -0.536 55.767 56.287 0.026 0.000 0.834 396 K CB 2.140 34.664 32.500 0.040 0.000 1.181 396 K HN -0.144 nan 8.250 nan 0.000 0.435 397 T N 1.139 115.770 114.554 0.128 0.000 2.916 397 T HA 0.495 4.846 4.350 0.002 0.000 0.298 397 T C 0.025 174.800 174.700 0.125 0.000 1.031 397 T CA -0.627 61.535 62.100 0.103 0.000 0.993 397 T CB 1.210 70.113 68.868 0.059 0.000 1.045 397 T HN 0.326 nan 8.240 nan 0.000 0.454 398 I N 3.315 123.908 120.570 0.038 0.000 2.337 398 I HA 0.227 4.398 4.170 0.002 0.000 0.291 398 I C 1.252 177.226 176.117 -0.238 0.000 1.046 398 I CA -0.410 60.755 61.300 -0.225 0.000 1.324 398 I CB 0.895 38.477 38.000 -0.697 0.000 1.409 398 I HN 0.703 nan 8.210 nan 0.000 0.494 399 S N 6.767 122.363 115.700 -0.173 0.000 2.580 399 S HA 0.200 4.671 4.470 0.002 0.000 0.266 399 S C -1.766 172.812 174.600 -0.036 0.000 1.354 399 S CA -0.911 57.237 58.200 -0.086 0.000 1.008 399 S CB 0.694 63.827 63.200 -0.111 0.000 0.898 399 S HN 0.381 nan 8.310 nan 0.000 0.555 400 P HA -0.129 nan 4.420 nan 0.000 0.215 400 P C 1.500 178.795 177.300 -0.009 0.000 1.153 400 P CA 1.398 64.557 63.100 0.099 0.000 0.853 400 P CB -0.003 31.733 31.700 0.059 0.000 0.788 401 K N -0.284 120.016 120.400 -0.167 0.000 2.063 401 K HA -0.124 4.198 4.320 0.002 0.000 0.208 401 K C 2.166 178.554 176.600 -0.354 0.000 1.048 401 K CA 1.921 57.948 56.287 -0.434 0.000 0.928 401 K CB -1.055 31.065 32.500 -0.634 0.000 0.713 401 K HN 0.076 nan 8.250 nan 0.000 0.442 402 G N -0.063 108.570 108.800 -0.278 0.000 2.421 402 G HA2 -0.243 3.719 3.960 0.002 0.000 0.216 402 G HA3 -0.243 3.719 3.960 0.002 0.000 0.216 402 G C 1.095 175.862 174.900 -0.222 0.000 1.171 402 G CA 0.762 45.678 45.100 -0.306 0.000 0.775 402 G HN 0.310 nan 8.290 nan 0.000 0.543 403 Y N 1.336 121.591 120.300 -0.076 0.000 2.352 403 Y HA 0.108 4.659 4.550 0.002 0.000 0.292 403 Y C 3.022 178.911 175.900 -0.017 0.000 1.136 403 Y CA 0.397 58.476 58.100 -0.035 0.000 1.227 403 Y CB -0.361 38.087 38.460 -0.020 0.000 0.991 403 Y HN 0.275 nan 8.280 nan 0.000 0.545 404 A N 0.049 122.948 122.820 0.131 0.000 1.873 404 A HA -0.125 4.196 4.320 0.002 0.000 0.215 404 A C 2.210 179.880 177.584 0.143 0.000 1.186 404 A CA 1.537 53.665 52.037 0.152 0.000 0.616 404 A CB -0.983 18.143 19.000 0.211 0.000 0.823 404 A HN 0.414 nan 8.150 nan 0.000 0.442 405 I N -0.203 120.404 120.570 0.061 0.000 2.208 405 I HA -0.271 3.900 4.170 0.002 0.000 0.245 405 I C 2.331 178.464 176.117 0.025 0.000 1.097 405 I CA 1.124 62.446 61.300 0.037 0.000 1.363 405 I CB -0.275 37.674 38.000 -0.084 0.000 1.051 405 I HN 0.278 nan 8.210 nan 0.000 0.413 406 L N -0.170 121.053 121.223 0.001 0.000 2.093 406 L HA -0.214 4.127 4.340 0.002 0.000 0.208 406 L C 2.636 179.608 176.870 0.170 0.000 1.085 406 L CA 1.137 56.007 54.840 0.050 0.000 0.755 406 L CB -0.448 41.646 42.059 0.058 0.000 0.904 406 L HN 0.294 nan 8.230 nan 0.000 0.435 407 Q N -0.177 119.731 119.800 0.180 0.000 2.084 407 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 407 Q C 2.266 178.448 176.000 0.303 0.000 0.978 407 Q CA 2.084 58.042 55.803 0.258 0.000 0.844 407 Q CB 0.042 28.901 28.738 0.202 0.000 0.898 407 Q HN 0.305 nan 8.270 nan 0.000 0.426 408 S N 0.277 116.102 115.700 0.207 0.000 2.368 408 S HA -0.127 4.344 4.470 0.002 0.000 0.225 408 S C 1.617 176.319 174.600 0.170 0.000 1.030 408 S CA 1.034 59.335 58.200 0.168 0.000 0.999 408 S CB -0.418 62.860 63.200 0.130 0.000 0.844 408 S HN 0.397 nan 8.310 nan 0.000 0.459 409 L N 0.774 122.106 121.223 0.181 0.000 2.012 409 L HA -0.058 4.284 4.340 0.002 0.000 0.210 409 L C 1.907 178.929 176.870 0.253 0.000 1.073 409 L CA 1.761 56.714 54.840 0.188 0.000 0.748 409 L CB -1.237 40.925 42.059 0.173 0.000 0.891 409 L HN 0.519 nan 8.230 nan 0.000 0.431 410 W N 0.487 121.842 121.300 0.092 0.000 2.335 410 W HA -0.118 4.544 4.660 0.002 0.000 0.311 410 W C 2.298 178.866 176.519 0.082 0.000 1.213 410 W CA 2.532 59.932 57.345 0.091 0.000 1.274 410 W CB -0.900 28.613 29.460 0.090 0.000 1.148 410 W HN 0.234 nan 8.180 nan 0.000 0.498 411 G N -0.011 108.842 108.800 0.089 0.000 2.421 411 G HA2 -0.204 3.757 3.960 0.002 0.000 0.216 411 G HA3 -0.204 3.757 3.960 0.002 0.000 0.216 411 G C 1.645 176.504 174.900 -0.069 0.000 1.171 411 G CA 1.720 46.747 45.100 -0.121 0.000 0.775 411 G HN 0.478 nan 8.290 nan 0.000 0.543 412 A N 1.167 124.007 122.820 0.032 0.000 1.902 412 A HA 0.230 4.551 4.320 0.002 0.000 0.217 412 A C 2.811 180.454 177.584 0.098 0.000 1.181 412 A CA 2.373 54.446 52.037 0.059 0.000 0.623 412 A CB -0.795 18.256 19.000 0.084 0.000 0.818 412 A HN 0.791 nan 8.150 nan 0.000 0.443 413 A N -0.527 122.350 122.820 0.096 0.000 1.873 413 A HA -0.052 4.269 4.320 0.002 0.000 0.215 413 A C 2.452 180.043 177.584 0.013 0.000 1.186 413 A CA 2.042 54.141 52.037 0.102 0.000 0.616 413 A CB -0.906 18.162 19.000 0.113 0.000 0.823 413 A HN 0.466 nan 8.150 nan 0.000 0.442 414 S N -0.047 115.586 115.700 -0.112 0.000 2.359 414 S HA -0.196 4.275 4.470 0.002 0.000 0.224 414 S C 1.881 176.434 174.600 -0.078 0.000 1.035 414 S CA 1.326 59.428 58.200 -0.165 0.000 1.018 414 S CB -0.469 62.510 63.200 -0.368 0.000 0.876 414 S HN 0.734 nan 8.310 nan 0.000 0.448 415 D N 0.017 120.385 120.400 -0.053 0.000 2.123 415 D HA -0.177 4.464 4.640 0.002 0.000 0.196 415 D C 1.856 178.212 176.300 0.093 0.000 0.992 415 D CA 1.099 55.099 54.000 -0.000 0.000 0.833 415 D CB -0.180 40.616 40.800 -0.007 0.000 0.954 415 D HN 0.405 nan 8.370 nan 0.000 0.455 416 Y N 1.556 121.838 120.300 -0.030 0.000 2.200 416 Y HA -0.093 4.459 4.550 0.003 0.000 0.290 416 Y C 2.520 178.417 175.900 -0.006 0.000 1.137 416 Y CA 1.373 59.469 58.100 -0.007 0.000 1.163 416 Y CB -0.958 37.508 38.460 0.011 0.000 0.988 416 Y HN -0.088 nan 8.280 nan 0.000 0.518 417 S N -0.149 115.561 115.700 0.017 0.000 2.370 417 S HA -0.212 4.259 4.470 0.002 0.000 0.226 417 S C 2.217 176.806 174.600 -0.020 0.000 1.033 417 S CA 1.622 59.775 58.200 -0.078 0.000 1.011 417 S CB -0.159 62.999 63.200 -0.070 0.000 0.852 417 S HN 0.514 nan 8.310 nan 0.000 0.457 418 R N 0.512 121.016 120.500 0.007 0.000 2.062 418 R HA 0.132 4.473 4.340 0.002 0.000 0.229 418 R C 2.591 178.908 176.300 0.029 0.000 1.128 418 R CA 1.297 57.401 56.100 0.006 0.000 0.960 418 R CB -0.604 29.693 30.300 -0.005 0.000 0.855 418 R HN 0.418 nan 8.270 nan 0.000 0.432 419 A N 0.649 123.510 122.820 0.068 0.000 1.940 419 A HA -0.133 4.188 4.320 0.002 0.000 0.219 419 A C 2.191 179.830 177.584 0.091 0.000 1.176 419 A CA 1.801 53.885 52.037 0.078 0.000 0.631 419 A CB -0.737 18.323 19.000 0.100 0.000 0.814 419 A HN 0.422 nan 8.150 nan 0.000 0.446 420 A N -0.752 122.143 122.820 0.126 0.000 2.209 420 A HA 0.485 4.806 4.320 0.002 0.000 0.212 420 A C 1.330 178.926 177.584 0.020 0.000 1.158 420 A CA 0.805 52.896 52.037 0.091 0.000 0.742 420 A CB -0.704 18.328 19.000 0.052 0.000 0.790 420 A HN 1.030 nan 8.150 nan 0.000 0.472 421 A N 0.343 123.167 122.820 0.006 0.000 2.437 421 A HA 0.555 4.876 4.320 0.002 0.000 0.303 421 A C 0.217 177.788 177.584 -0.021 0.000 1.324 421 A CA 0.125 52.154 52.037 -0.012 0.000 0.983 421 A CB -0.239 18.754 19.000 -0.012 0.000 1.142 421 A HN 0.182 nan 8.150 nan 0.000 0.541 422 T N 1.770 116.300 114.554 -0.039 0.000 2.887 422 T HA 0.358 4.710 4.350 0.002 0.000 0.292 422 T C 0.974 175.626 174.700 -0.080 0.000 1.087 422 T CA -0.500 61.563 62.100 -0.062 0.000 1.009 422 T CB 0.999 69.817 68.868 -0.083 0.000 1.203 422 T HN 0.282 nan 8.240 nan 0.000 0.518 423 L N 1.697 122.866 121.223 -0.090 0.000 2.127 423 L HA -0.048 4.294 4.340 0.002 0.000 0.211 423 L C 2.609 179.395 176.870 -0.141 0.000 1.089 423 L CA 1.989 56.772 54.840 -0.094 0.000 0.757 423 L CB -1.413 40.594 42.059 -0.085 0.000 0.899 423 L HN 0.759 nan 8.230 nan 0.000 0.434 424 T N -1.566 112.845 114.554 -0.239 0.000 2.812 424 T HA -0.039 4.312 4.350 0.002 0.000 0.264 424 T C 0.812 175.325 174.700 -0.312 0.000 1.042 424 T CA 0.767 62.605 62.100 -0.437 0.000 1.140 424 T CB 0.274 68.679 68.868 -0.772 0.000 0.870 424 T HN 0.210 nan 8.240 nan 0.000 0.445 425 E N 0.152 120.244 120.200 -0.181 0.000 2.400 425 E HA 0.256 4.607 4.350 0.002 0.000 0.285 425 E C -1.296 175.282 176.600 -0.036 0.000 1.005 425 E CA -0.145 56.221 56.400 -0.057 0.000 0.816 425 E CB 1.556 31.254 29.700 -0.003 0.000 1.220 425 E HN 0.131 nan 8.360 nan 0.000 0.426 426 S N 0.847 116.541 115.700 -0.010 0.000 3.101 426 S HA 0.207 4.678 4.470 0.002 0.000 0.252 426 S C 0.356 174.952 174.600 -0.006 0.000 0.920 426 S CA 0.087 58.280 58.200 -0.012 0.000 1.158 426 S CB 0.406 63.596 63.200 -0.017 0.000 1.125 426 S HN 0.336 nan 8.310 nan 0.000 0.608 427 T N 1.022 115.578 114.554 0.004 0.000 3.138 427 T HA 0.217 4.568 4.350 0.002 0.000 0.245 427 T C 1.696 176.395 174.700 -0.001 0.000 0.982 427 T CA 0.788 62.890 62.100 0.003 0.000 1.134 427 T CB -0.157 68.718 68.868 0.012 0.000 1.032 427 T HN 0.166 nan 8.240 nan 0.000 0.442 428 V N 1.775 121.695 119.914 0.009 0.000 2.302 428 V HA -0.034 4.087 4.120 0.002 0.000 0.243 428 V C 2.515 178.600 176.094 -0.014 0.000 1.036 428 V CA 1.715 64.018 62.300 0.005 0.000 1.020 428 V CB -0.468 31.369 31.823 0.024 0.000 0.657 428 V HN 0.458 nan 8.190 nan 0.000 0.453 429 E N 0.249 120.442 120.200 -0.011 0.000 2.077 429 E HA -0.180 4.171 4.350 0.002 0.000 0.193 429 E C -0.317 176.208 176.600 -0.126 0.000 0.989 429 E CA 1.472 57.841 56.400 -0.051 0.000 0.800 429 E CB -0.665 29.030 29.700 -0.009 0.000 0.746 429 E HN 0.474 nan 8.360 nan 0.000 0.452 430 P HA -0.082 nan 4.420 nan 0.000 0.216 430 P C 1.262 178.510 177.300 -0.086 0.000 1.153 430 P CA 1.786 64.822 63.100 -0.107 0.000 0.848 430 P CB -0.274 31.392 31.700 -0.056 0.000 0.787 431 G N -0.142 108.627 108.800 -0.052 0.000 2.440 431 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 431 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 431 G C 1.514 176.389 174.900 -0.042 0.000 1.154 431 G CA 0.597 45.676 45.100 -0.034 0.000 0.767 431 G HN 0.220 nan 8.290 nan 0.000 0.552 432 L N 0.025 121.211 121.223 -0.062 0.000 2.056 432 L HA -0.057 4.284 4.340 0.002 0.000 0.207 432 L C 2.997 179.827 176.870 -0.067 0.000 1.078 432 L CA 0.472 55.275 54.840 -0.061 0.000 0.749 432 L CB -0.311 41.709 42.059 -0.065 0.000 0.901 432 L HN 0.107 nan 8.230 nan 0.000 0.433 433 V N -0.640 119.181 119.914 -0.155 0.000 2.453 433 V HA -0.230 3.891 4.120 0.002 0.000 0.247 433 V C 2.668 178.729 176.094 -0.055 0.000 1.048 433 V CA 1.821 64.012 62.300 -0.181 0.000 1.049 433 V CB -0.404 31.120 31.823 -0.497 0.000 0.672 433 V HN 0.623 nan 8.190 nan 0.000 0.457 434 S N 1.138 116.809 115.700 -0.049 0.000 2.423 434 S HA -0.082 4.389 4.470 0.002 0.000 0.231 434 S C 2.016 176.644 174.600 0.047 0.000 1.014 434 S CA 1.248 59.453 58.200 0.008 0.000 0.965 434 S CB -0.339 62.862 63.200 0.001 0.000 0.785 434 S HN 0.538 nan 8.310 nan 0.000 0.495 435 A N 1.107 123.948 122.820 0.035 0.000 2.014 435 A HA 0.178 4.499 4.320 0.002 0.000 0.218 435 A C 2.305 179.951 177.584 0.103 0.000 1.163 435 A CA 1.240 53.308 52.037 0.053 0.000 0.652 435 A CB -0.839 18.178 19.000 0.028 0.000 0.808 435 A HN 0.463 nan 8.150 nan 0.000 0.449 436 V N 0.758 120.753 119.914 0.135 0.000 2.358 436 V HA -0.234 3.887 4.120 0.002 0.000 0.246 436 V C 2.405 178.583 176.094 0.141 0.000 1.047 436 V CA 2.019 64.437 62.300 0.196 0.000 1.035 436 V CB -0.886 31.070 31.823 0.222 0.000 0.658 436 V HN 0.558 nan 8.190 nan 0.000 0.452 437 N N 0.554 119.344 118.700 0.149 0.000 2.061 437 N HA -0.188 4.553 4.740 0.002 0.000 0.193 437 N C 1.844 177.470 175.510 0.193 0.000 1.030 437 N CA 1.555 54.727 53.050 0.203 0.000 0.856 437 N CB -0.248 38.374 38.487 0.225 0.000 1.023 437 N HN 0.492 nan 8.380 nan 0.000 0.424 438 K N -0.247 120.241 120.400 0.146 0.000 2.209 438 K HA -0.115 4.206 4.320 0.002 0.000 0.204 438 K C 1.850 178.527 176.600 0.129 0.000 1.048 438 K CA 0.833 57.199 56.287 0.132 0.000 0.940 438 K CB -0.076 32.476 32.500 0.088 0.000 0.729 438 K HN 0.121 nan 8.250 nan 0.000 0.451 439 M N 0.403 120.058 119.600 0.091 0.000 2.123 439 M HA -0.069 4.412 4.480 0.002 0.000 0.263 439 M C 2.167 178.546 176.300 0.131 0.000 1.069 439 M CA 1.530 56.857 55.300 0.045 0.000 1.133 439 M CB -0.336 32.249 32.600 -0.025 0.000 1.356 439 M HN -0.077 nan 8.290 nan 0.000 0.415 440 S N -0.054 115.722 115.700 0.126 0.000 2.370 440 S HA -0.111 4.360 4.470 0.002 0.000 0.226 440 S C 2.041 176.851 174.600 0.349 0.000 1.033 440 S CA 1.524 59.880 58.200 0.260 0.000 1.011 440 S CB -0.642 62.739 63.200 0.301 0.000 0.852 440 S HN 0.659 nan 8.310 nan 0.000 0.457 441 A N 0.314 123.294 122.820 0.267 0.000 1.940 441 A HA -0.092 4.229 4.320 0.002 0.000 0.219 441 A C 1.954 179.688 177.584 0.249 0.000 1.176 441 A CA 1.748 53.915 52.037 0.218 0.000 0.631 441 A CB -1.003 18.099 19.000 0.171 0.000 0.814 441 A HN 0.687 nan 8.150 nan 0.000 0.446 442 F N -0.583 119.457 119.950 0.150 0.000 2.134 442 F HA -0.143 4.385 4.527 0.002 0.000 0.299 442 F C 1.892 177.836 175.800 0.239 0.000 1.097 442 F CA 1.928 60.023 58.000 0.158 0.000 1.264 442 F CB -0.394 38.679 39.000 0.122 0.000 1.001 442 F HN 0.305 nan 8.300 nan 0.000 0.479 443 F N 0.644 120.796 119.950 0.338 0.000 2.161 443 F HA -0.242 4.287 4.527 0.003 0.000 0.300 443 F C 2.067 178.047 175.800 0.299 0.000 1.089 443 F CA 1.957 60.139 58.000 0.304 0.000 1.282 443 F CB -0.431 38.722 39.000 0.255 0.000 1.010 443 F HN -0.004 nan 8.300 nan 0.000 0.485 444 M N -0.139 119.575 119.600 0.190 0.000 2.156 444 M HA -0.157 4.324 4.480 0.002 0.000 0.264 444 M C 1.545 177.819 176.300 -0.044 0.000 1.067 444 M CA 1.467 56.806 55.300 0.064 0.000 1.131 444 M CB -0.478 32.228 32.600 0.177 0.000 1.368 444 M HN -0.010 nan 8.290 nan 0.000 0.416 445 D N 0.034 120.394 120.400 -0.067 0.000 2.264 445 D HA -0.104 4.537 4.640 0.002 0.000 0.208 445 D C 1.906 178.065 176.300 -0.234 0.000 0.966 445 D CA 0.960 54.879 54.000 -0.134 0.000 0.864 445 D CB -0.386 40.339 40.800 -0.125 0.000 0.933 445 D HN 0.393 nan 8.370 nan 0.000 0.499 446 C N 0.403 119.514 119.300 -0.315 0.000 2.432 446 C HA -0.067 4.394 4.460 0.002 0.000 0.280 446 C C 2.431 177.177 174.990 -0.407 0.000 1.353 446 C CA 0.507 59.305 59.018 -0.367 0.000 1.766 446 C CB -0.344 27.191 27.740 -0.341 0.000 1.924 446 C HN 0.200 nan 8.230 nan 0.000 0.509 447 K N -0.217 119.977 120.400 -0.343 0.000 2.276 447 K HA 0.246 4.567 4.320 0.002 0.000 0.198 447 K C 0.284 176.779 176.600 -0.176 0.000 1.052 447 K CA 0.764 56.847 56.287 -0.339 0.000 0.984 447 K CB -0.043 32.307 32.500 -0.249 0.000 0.836 447 K HN 0.318 nan 8.250 nan 0.000 0.490 448 L N 1.903 123.059 121.223 -0.112 0.000 2.329 448 L HA 0.409 4.750 4.340 0.002 0.000 0.279 448 L C -0.236 176.589 176.870 -0.075 0.000 1.014 448 L CA -1.117 53.686 54.840 -0.062 0.000 0.814 448 L CB 1.961 44.013 42.059 -0.011 0.000 1.257 448 L HN 0.074 nan 8.230 nan 0.000 0.424 449 S N 1.857 117.517 115.700 -0.067 0.000 2.580 449 S HA 0.142 4.614 4.470 0.002 0.000 0.266 449 S C -1.863 172.707 174.600 -0.049 0.000 1.354 449 S CA -1.011 57.154 58.200 -0.059 0.000 1.008 449 S CB 0.174 63.343 63.200 -0.052 0.000 0.898 449 S HN 0.473 nan 8.310 nan 0.000 0.555 450 P HA -0.065 nan 4.420 nan 0.000 0.217 450 P C 0.545 177.825 177.300 -0.034 0.000 1.148 450 P CA 1.118 64.199 63.100 -0.032 0.000 0.828 450 P CB -0.012 31.675 31.700 -0.021 0.000 0.783 451 N N -1.284 117.394 118.700 -0.037 0.000 2.205 451 N HA 0.047 4.788 4.740 0.002 0.000 0.201 451 N C 0.240 175.717 175.510 -0.055 0.000 1.128 451 N CA 0.108 53.133 53.050 -0.041 0.000 0.867 451 N CB 0.149 38.617 38.487 -0.031 0.000 0.996 451 N HN 0.314 nan 8.380 nan 0.000 0.503 452 E N 1.069 121.234 120.200 -0.059 0.000 2.415 452 E HA 0.059 4.410 4.350 0.002 0.000 0.262 452 E C 0.127 176.665 176.600 -0.103 0.000 1.038 452 E CA 0.044 56.401 56.400 -0.072 0.000 0.921 452 E CB 0.844 30.506 29.700 -0.064 0.000 0.950 452 E HN -0.146 nan 8.360 nan 0.000 0.438 453 R N 1.132 121.556 120.500 -0.128 0.000 2.349 453 R HA 0.336 4.677 4.340 0.002 0.000 0.299 453 R C -0.547 175.578 176.300 -0.292 0.000 1.027 453 R CA -0.454 55.543 56.100 -0.172 0.000 0.958 453 R CB 1.325 31.541 30.300 -0.139 0.000 1.047 453 R HN 0.557 nan 8.270 nan 0.000 0.468 454 A N 1.645 124.237 122.820 -0.380 0.000 2.445 454 A HA 0.229 4.550 4.320 0.002 0.000 0.242 454 A C 0.282 177.475 177.584 -0.651 0.000 1.075 454 A CA -0.029 51.540 52.037 -0.780 0.000 0.777 454 A CB 0.153 18.832 19.000 -0.534 0.000 1.013 454 A HN 0.716 nan 8.150 nan 0.000 0.493 455 T N 0.539 114.560 114.554 -0.888 0.000 3.427 455 T HA 0.491 4.842 4.350 0.002 0.000 0.306 455 T C -2.687 171.948 174.700 -0.108 0.000 1.733 455 T CA -1.462 60.439 62.100 -0.331 0.000 1.599 455 T CB 0.285 69.032 68.868 -0.201 0.000 0.964 455 T HN 0.491 nan 8.240 nan 0.000 0.701 456 P HA 0.177 nan 4.420 nan 0.000 0.271 456 P C -0.159 177.189 177.300 0.081 0.000 1.220 456 P CA -0.118 63.037 63.100 0.091 0.000 0.768 456 P CB 0.676 32.428 31.700 0.087 0.000 0.848 457 D N 5.521 125.982 120.400 0.103 0.000 2.502 457 D HA -0.046 4.596 4.640 0.002 0.000 0.249 457 D C -0.943 175.430 176.300 0.122 0.000 1.188 457 D CA -1.381 52.681 54.000 0.103 0.000 0.890 457 D CB 0.515 41.383 40.800 0.113 0.000 1.140 457 D HN 0.260 nan 8.370 nan 0.000 0.505 458 P HA -0.061 nan 4.420 nan 0.000 0.223 458 P C 0.289 177.640 177.300 0.085 0.000 1.151 458 P CA 0.585 63.733 63.100 0.080 0.000 0.787 458 P CB 0.486 32.218 31.700 0.053 0.000 0.788 459 D N -1.137 119.322 120.400 0.100 0.000 2.333 459 D HA 0.007 4.649 4.640 0.002 0.000 0.208 459 D C 0.326 176.680 176.300 0.090 0.000 0.984 459 D CA 0.172 54.220 54.000 0.080 0.000 0.873 459 D CB -0.531 40.314 40.800 0.074 0.000 0.935 459 D HN 0.177 nan 8.370 nan 0.000 0.521 460 F N 2.359 122.321 119.950 0.019 0.000 2.445 460 F HA 0.182 4.710 4.527 0.002 0.000 0.359 460 F C 0.479 176.289 175.800 0.016 0.000 1.101 460 F CA -0.427 57.583 58.000 0.015 0.000 1.177 460 F CB 0.394 39.403 39.000 0.015 0.000 1.110 460 F HN -0.440 nan 8.300 nan 0.000 0.522 461 K N 5.211 125.234 120.400 -0.628 0.000 2.156 461 K HA 0.686 5.007 4.320 0.002 0.000 0.254 461 K C -1.472 174.860 176.600 -0.447 0.000 0.950 461 K CA -1.116 54.955 56.287 -0.360 0.000 0.849 461 K CB 2.674 35.015 32.500 -0.265 0.000 1.100 461 K HN 0.443 nan 8.250 nan 0.000 0.434 462 V N 1.025 120.852 119.914 -0.145 0.000 2.733 462 V HA 0.434 4.555 4.120 0.002 0.000 0.306 462 V C -0.401 175.675 176.094 -0.029 0.000 1.084 462 V CA -0.494 61.769 62.300 -0.061 0.000 0.905 462 V CB 1.824 33.711 31.823 0.105 0.000 1.010 462 V HN 0.905 nan 8.190 nan 0.000 0.424 463 G N 3.885 112.664 108.800 -0.034 0.000 2.340 463 G HA2 0.121 4.082 3.960 0.002 0.000 0.245 463 G HA3 0.121 4.082 3.960 0.002 0.000 0.245 463 G C 0.534 175.430 174.900 -0.005 0.000 1.294 463 G CA 0.415 45.499 45.100 -0.025 0.000 0.896 463 G HN 1.043 nan 8.290 nan 0.000 0.522 464 K N 1.258 121.653 120.400 -0.008 0.000 2.074 464 K HA -0.198 4.123 4.320 0.002 0.000 0.209 464 K C 2.821 179.414 176.600 -0.010 0.000 1.048 464 K CA 1.990 58.275 56.287 -0.003 0.000 0.926 464 K CB -0.067 32.426 32.500 -0.012 0.000 0.713 464 K HN 0.609 nan 8.250 nan 0.000 0.444 465 S N 0.562 116.250 115.700 -0.020 0.000 2.383 465 S HA -0.160 4.311 4.470 0.002 0.000 0.227 465 S C 1.985 176.577 174.600 -0.013 0.000 1.026 465 S CA 1.170 59.354 58.200 -0.026 0.000 0.981 465 S CB -0.193 62.988 63.200 -0.031 0.000 0.818 465 S HN 0.309 nan 8.310 nan 0.000 0.472 466 K N 1.042 121.441 120.400 -0.002 0.000 2.057 466 K HA -0.029 4.292 4.320 0.002 0.000 0.207 466 K C 2.085 178.701 176.600 0.026 0.000 1.049 466 K CA 1.514 57.807 56.287 0.011 0.000 0.931 466 K CB -0.378 32.130 32.500 0.013 0.000 0.714 466 K HN 0.498 nan 8.250 nan 0.000 0.440 467 I N 1.309 121.898 120.570 0.032 0.000 2.179 467 I HA -0.309 3.863 4.170 0.002 0.000 0.242 467 I C 2.277 178.431 176.117 0.061 0.000 1.088 467 I CA 1.104 62.436 61.300 0.054 0.000 1.357 467 I CB -0.125 37.913 38.000 0.063 0.000 1.051 467 I HN 0.148 nan 8.210 nan 0.000 0.409 468 L N -0.499 120.741 121.223 0.027 0.000 2.093 468 L HA -0.177 4.164 4.340 0.002 0.000 0.208 468 L C 2.551 179.438 176.870 0.027 0.000 1.085 468 L CA 0.836 55.678 54.840 0.004 0.000 0.755 468 L CB -0.508 41.490 42.059 -0.103 0.000 0.904 468 L HN 0.077 nan 8.230 nan 0.000 0.435 469 V N 0.211 120.136 119.914 0.018 0.000 2.343 469 V HA -0.228 3.893 4.120 0.002 0.000 0.247 469 V C 2.611 178.749 176.094 0.073 0.000 1.051 469 V CA 2.049 64.369 62.300 0.033 0.000 1.036 469 V CB -1.174 30.658 31.823 0.014 0.000 0.654 469 V HN 0.579 nan 8.190 nan 0.000 0.451 470 G N -0.276 108.570 108.800 0.077 0.000 2.418 470 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 470 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 470 G C 1.584 176.577 174.900 0.154 0.000 1.158 470 G CA 1.073 46.232 45.100 0.099 0.000 0.771 470 G HN 0.481 nan 8.290 nan 0.000 0.545 471 I N 0.278 120.952 120.570 0.174 0.000 2.163 471 I HA -0.226 3.945 4.170 0.002 0.000 0.243 471 I C 2.963 179.244 176.117 0.272 0.000 1.085 471 I CA 1.341 62.791 61.300 0.249 0.000 1.347 471 I CB -0.172 38.001 38.000 0.287 0.000 1.044 471 I HN 0.184 nan 8.210 nan 0.000 0.408 472 M N -0.511 119.228 119.600 0.231 0.000 2.175 472 M HA -0.239 4.242 4.480 0.002 0.000 0.264 472 M C 2.326 178.715 176.300 0.149 0.000 1.063 472 M CA 1.739 57.161 55.300 0.204 0.000 1.119 472 M CB -0.314 32.382 32.600 0.158 0.000 1.377 472 M HN 0.210 nan 8.290 nan 0.000 0.415 473 Q N -0.654 119.231 119.800 0.141 0.000 2.119 473 Q HA -0.178 4.163 4.340 0.002 0.000 0.201 473 Q C 1.881 177.971 176.000 0.150 0.000 0.972 473 Q CA 1.481 57.355 55.803 0.119 0.000 0.847 473 Q CB -0.142 28.658 28.738 0.103 0.000 0.903 473 Q HN 0.474 nan 8.270 nan 0.000 0.433 474 F N 0.697 120.669 119.950 0.037 0.000 2.146 474 F HA -0.133 4.395 4.527 0.001 0.000 0.298 474 F C 1.695 177.508 175.800 0.022 0.000 1.096 474 F CA 1.086 59.097 58.000 0.018 0.000 1.275 474 F CB -0.087 38.918 39.000 0.008 0.000 1.008 474 F HN -0.026 nan 8.300 nan 0.000 0.480 475 I N 0.480 121.003 120.570 -0.077 0.000 2.252 475 I HA -0.281 3.890 4.170 0.002 0.000 0.245 475 I C 2.624 178.652 176.117 -0.148 0.000 1.102 475 I CA 1.303 62.494 61.300 -0.181 0.000 1.385 475 I CB -0.607 37.388 38.000 -0.010 0.000 1.064 475 I HN 0.075 nan 8.210 nan 0.000 0.414 476 K N 1.211 121.584 120.400 -0.046 0.000 2.103 476 K HA -0.280 4.042 4.320 0.002 0.000 0.207 476 K C 1.585 178.151 176.600 -0.058 0.000 1.048 476 K CA 2.286 58.561 56.287 -0.021 0.000 0.930 476 K CB -0.369 32.148 32.500 0.027 0.000 0.716 476 K HN 0.272 nan 8.250 nan 0.000 0.444 477 D N -0.235 120.112 120.400 -0.088 0.000 2.178 477 D HA -0.099 4.542 4.640 0.002 0.000 0.202 477 D C 1.713 177.928 176.300 -0.142 0.000 0.974 477 D CA 0.793 54.742 54.000 -0.085 0.000 0.841 477 D CB 0.337 41.115 40.800 -0.037 0.000 0.953 477 D HN 0.045 nan 8.370 nan 0.000 0.478 478 V N -0.196 119.554 119.914 -0.273 0.000 3.431 478 V HA 0.386 4.507 4.120 0.002 0.000 0.253 478 V C 0.840 176.823 176.094 -0.186 0.000 1.184 478 V CA 0.449 62.575 62.300 -0.289 0.000 1.104 478 V CB 0.155 31.608 31.823 -0.617 0.000 0.799 478 V HN 0.312 nan 8.190 nan 0.000 0.462 479 A N 0.896 123.621 122.820 -0.159 0.000 2.477 479 A HA 0.132 4.453 4.320 0.002 0.000 0.246 479 A C 0.329 177.882 177.584 -0.052 0.000 1.078 479 A CA 0.018 52.001 52.037 -0.089 0.000 0.770 479 A CB -0.106 18.857 19.000 -0.061 0.000 1.011 479 A HN 0.438 nan 8.150 nan 0.000 0.494 480 D N 2.691 123.069 120.400 -0.035 0.000 2.506 480 D HA 0.013 4.654 4.640 0.002 0.000 0.234 480 D C -1.329 174.967 176.300 -0.007 0.000 1.143 480 D CA -0.944 53.044 54.000 -0.019 0.000 0.871 480 D CB 0.867 41.660 40.800 -0.013 0.000 1.190 480 D HN 0.198 nan 8.370 nan 0.000 0.459 481 P HA -0.145 nan 4.420 nan 0.000 0.218 481 P C 1.058 178.368 177.300 0.016 0.000 1.146 481 P CA 1.542 64.648 63.100 0.010 0.000 0.820 481 P CB 0.014 31.720 31.700 0.010 0.000 0.778 482 T N -5.800 108.759 114.554 0.010 0.000 3.107 482 T HA 0.140 4.491 4.350 0.002 0.000 0.249 482 T C 0.810 175.517 174.700 0.011 0.000 1.096 482 T CA -0.298 61.808 62.100 0.010 0.000 1.012 482 T CB -0.615 68.256 68.868 0.004 0.000 0.977 482 T HN -0.027 nan 8.240 nan 0.000 0.527 483 S N 1.210 116.917 115.700 0.012 0.000 2.562 483 S HA 0.344 4.815 4.470 0.002 0.000 0.281 483 S C -0.422 174.194 174.600 0.028 0.000 1.333 483 S CA -0.361 57.847 58.200 0.013 0.000 1.052 483 S CB 0.190 63.393 63.200 0.006 0.000 0.884 483 S HN 0.531 nan 8.310 nan 0.000 0.506 484 K N 3.616 124.033 120.400 0.028 0.000 2.427 484 K HA 0.507 4.828 4.320 0.002 0.000 0.252 484 K C -1.210 175.423 176.600 0.056 0.000 0.931 484 K CA -0.459 55.851 56.287 0.038 0.000 0.793 484 K CB 1.735 34.237 32.500 0.003 0.000 1.211 484 K HN 0.585 nan 8.250 nan 0.000 0.426 485 I N 3.679 124.306 120.570 0.095 0.000 2.328 485 I HA 0.151 4.323 4.170 0.002 0.000 0.287 485 I C 0.044 176.286 176.117 0.208 0.000 1.012 485 I CA -0.228 61.152 61.300 0.133 0.000 1.195 485 I CB 0.555 38.640 38.000 0.142 0.000 1.350 485 I HN 0.813 nan 8.210 nan 0.000 0.464 486 W N 6.259 127.529 121.300 -0.049 0.000 2.245 486 W HA -0.419 4.241 4.660 0.000 0.000 0.286 486 W C 0.664 177.095 176.519 -0.147 0.000 1.350 486 W CA 1.079 58.366 57.345 -0.097 0.000 1.307 486 W CB -0.645 28.746 29.460 -0.114 0.000 0.894 486 W HN 0.432 nan 8.180 nan 0.000 0.518 487 M N 1.187 120.307 119.600 -0.799 0.000 2.453 487 M HA 0.159 4.640 4.480 0.002 0.000 0.239 487 M C -0.429 175.477 176.300 -0.656 0.000 1.151 487 M CA 0.486 55.218 55.300 -0.945 0.000 0.989 487 M CB -0.447 31.226 32.600 -1.545 0.000 1.548 487 M HN 0.194 nan 8.290 nan 0.000 0.479 488 H N -0.554 118.417 119.070 -0.165 0.000 2.572 488 H HA 0.245 4.803 4.556 0.003 0.000 0.359 488 H C -0.426 174.907 175.328 0.009 0.000 1.134 488 H CA -1.017 54.974 56.048 -0.095 0.000 1.187 488 H CB 1.200 30.837 29.762 -0.209 0.000 1.597 488 H HN 0.050 nan 8.280 nan 0.000 0.524 489 N N 0.890 119.705 118.700 0.192 0.000 2.357 489 N HA -0.091 4.650 4.740 0.002 0.000 0.257 489 N C 0.702 176.301 175.510 0.149 0.000 1.250 489 N CA 0.442 53.574 53.050 0.137 0.000 0.862 489 N CB 0.802 39.366 38.487 0.129 0.000 1.066 489 N HN 0.562 nan 8.380 nan 0.000 0.468 490 T N 3.282 117.900 114.554 0.106 0.000 2.708 490 T HA -0.139 4.212 4.350 0.002 0.000 0.266 490 T C 1.387 176.148 174.700 0.102 0.000 1.037 490 T CA 1.195 63.355 62.100 0.100 0.000 1.146 490 T CB -0.106 68.796 68.868 0.058 0.000 0.865 490 T HN 0.538 nan 8.240 nan 0.000 0.435 491 K N 1.106 121.554 120.400 0.079 0.000 2.057 491 K HA -0.004 4.317 4.320 0.002 0.000 0.207 491 K C 2.665 179.323 176.600 0.096 0.000 1.049 491 K CA 1.233 57.561 56.287 0.068 0.000 0.931 491 K CB -0.283 32.244 32.500 0.046 0.000 0.714 491 K HN 0.294 nan 8.250 nan 0.000 0.440 492 A N 1.513 124.406 122.820 0.122 0.000 1.873 492 A HA -0.145 4.176 4.320 0.002 0.000 0.215 492 A C 2.124 179.831 177.584 0.205 0.000 1.186 492 A CA 1.066 53.186 52.037 0.138 0.000 0.616 492 A CB -0.557 18.540 19.000 0.161 0.000 0.823 492 A HN 0.221 nan 8.150 nan 0.000 0.442 493 L N -0.794 120.590 121.223 0.269 0.000 2.079 493 L HA -0.180 4.161 4.340 0.002 0.000 0.210 493 L C 2.378 179.405 176.870 0.261 0.000 1.081 493 L CA 1.915 56.949 54.840 0.323 0.000 0.752 493 L CB -0.444 41.772 42.059 0.262 0.000 0.896 493 L HN 0.297 nan 8.230 nan 0.000 0.433 494 M N -0.741 118.971 119.600 0.188 0.000 2.086 494 M HA -0.229 4.252 4.480 0.002 0.000 0.261 494 M C 2.151 178.529 176.300 0.130 0.000 1.067 494 M CA 1.742 57.136 55.300 0.156 0.000 1.116 494 M CB -1.652 31.020 32.600 0.119 0.000 1.348 494 M HN 0.440 nan 8.290 nan 0.000 0.407 495 N N -0.995 117.772 118.700 0.112 0.000 2.149 495 N HA -0.222 4.519 4.740 0.002 0.000 0.188 495 N C 1.719 177.278 175.510 0.081 0.000 1.019 495 N CA 0.997 54.091 53.050 0.073 0.000 0.857 495 N CB -0.205 38.312 38.487 0.050 0.000 0.997 495 N HN 0.385 nan 8.380 nan 0.000 0.426 496 H N 1.413 120.501 119.070 0.030 0.000 2.321 496 H HA 0.005 4.563 4.556 0.002 0.000 0.300 496 H C 1.810 177.162 175.328 0.040 0.000 1.087 496 H CA 1.593 57.652 56.048 0.017 0.000 1.319 496 H CB 0.248 30.050 29.762 0.067 0.000 1.379 496 H HN 0.033 nan 8.280 nan 0.000 0.501 497 K N -0.320 120.157 120.400 0.128 0.000 2.097 497 K HA -0.067 4.254 4.320 0.002 0.000 0.205 497 K C 2.241 178.829 176.600 -0.019 0.000 1.050 497 K CA 1.383 57.699 56.287 0.048 0.000 0.938 497 K CB 0.019 32.576 32.500 0.096 0.000 0.718 497 K HN 0.303 nan 8.250 nan 0.000 0.442 498 I N 1.057 121.628 120.570 0.002 0.000 2.226 498 I HA -0.281 3.890 4.170 0.002 0.000 0.245 498 I C 2.465 178.553 176.117 -0.048 0.000 1.100 498 I CA 1.141 62.433 61.300 -0.013 0.000 1.374 498 I CB -0.307 37.699 38.000 0.011 0.000 1.057 498 I HN 0.133 nan 8.210 nan 0.000 0.413 499 A N 0.582 123.355 122.820 -0.079 0.000 1.930 499 A HA -0.128 4.193 4.320 0.002 0.000 0.217 499 A C 2.534 180.038 177.584 -0.134 0.000 1.175 499 A CA 1.726 53.696 52.037 -0.112 0.000 0.627 499 A CB -0.807 18.104 19.000 -0.149 0.000 0.815 499 A HN 0.421 nan 8.150 nan 0.000 0.443 500 A N 0.028 122.745 122.820 -0.172 0.000 1.902 500 A HA -0.082 4.239 4.320 0.002 0.000 0.217 500 A C 2.115 179.647 177.584 -0.085 0.000 1.181 500 A CA 1.532 53.486 52.037 -0.140 0.000 0.623 500 A CB -0.587 18.333 19.000 -0.134 0.000 0.818 500 A HN 0.493 nan 8.150 nan 0.000 0.443 501 I N -0.617 119.909 120.570 -0.074 0.000 2.315 501 I HA -0.294 3.877 4.170 0.002 0.000 0.248 501 I C 2.722 178.809 176.117 -0.050 0.000 1.117 501 I CA 1.391 62.655 61.300 -0.060 0.000 1.404 501 I CB -0.429 37.535 38.000 -0.060 0.000 1.071 501 I HN 0.448 nan 8.210 nan 0.000 0.419 502 Q N 0.489 120.259 119.800 -0.050 0.000 2.170 502 Q HA -0.239 4.102 4.340 0.002 0.000 0.203 502 Q C 2.194 178.169 176.000 -0.042 0.000 0.976 502 Q CA 1.280 57.058 55.803 -0.041 0.000 0.858 502 Q CB -0.080 28.635 28.738 -0.039 0.000 0.907 502 Q HN 0.413 nan 8.270 nan 0.000 0.433 503 K N 0.950 121.320 120.400 -0.051 0.000 2.031 503 K HA -0.106 4.215 4.320 0.002 0.000 0.205 503 K C 1.985 178.562 176.600 -0.039 0.000 1.049 503 K CA 0.718 56.977 56.287 -0.046 0.000 0.939 503 K CB 0.000 32.466 32.500 -0.056 0.000 0.717 503 K HN 0.144 nan 8.250 nan 0.000 0.438 504 L N 0.857 122.056 121.223 -0.041 0.000 2.079 504 L HA -0.219 4.122 4.340 0.002 0.000 0.210 504 L C 2.271 179.122 176.870 -0.031 0.000 1.081 504 L CA 1.509 56.329 54.840 -0.035 0.000 0.752 504 L CB -0.455 41.581 42.059 -0.037 0.000 0.896 504 L HN 0.292 nan 8.230 nan 0.000 0.433 505 E N -0.099 120.082 120.200 -0.032 0.000 2.047 505 E HA -0.187 4.164 4.350 0.002 0.000 0.191 505 E C 2.415 179.000 176.600 -0.024 0.000 0.987 505 E CA 0.959 57.342 56.400 -0.027 0.000 0.799 505 E CB -0.005 29.679 29.700 -0.026 0.000 0.752 505 E HN 0.371 nan 8.360 nan 0.000 0.449 506 R N 0.372 120.857 120.500 -0.025 0.000 2.092 506 R HA -0.050 4.292 4.340 0.002 0.000 0.231 506 R C 2.211 178.498 176.300 -0.020 0.000 1.119 506 R CA 1.420 57.507 56.100 -0.022 0.000 0.970 506 R CB -0.079 30.207 30.300 -0.023 0.000 0.864 506 R HN 0.110 nan 8.270 nan 0.000 0.440 507 S N 0.371 116.059 115.700 -0.021 0.000 2.660 507 S HA 0.020 4.491 4.470 0.002 0.000 0.227 507 S C 0.341 174.930 174.600 -0.018 0.000 0.948 507 S CA -0.296 57.893 58.200 -0.019 0.000 0.948 507 S CB -0.017 63.172 63.200 -0.019 0.000 0.779 507 S HN 0.295 nan 8.310 nan 0.000 0.487 508 N N 1.881 120.569 118.700 -0.019 0.000 2.716 508 N HA -0.206 4.535 4.740 0.002 0.000 0.250 508 N C -0.390 175.109 175.510 -0.019 0.000 1.033 508 N CA 0.842 53.881 53.050 -0.019 0.000 0.727 508 N CB -1.861 36.616 38.487 -0.017 0.000 0.950 508 N HN 0.694 nan 8.380 nan 0.000 0.541 509 N N -0.700 117.987 118.700 -0.021 0.000 2.416 509 N HA 0.193 4.934 4.740 0.002 0.000 0.267 509 N C -1.229 174.267 175.510 -0.023 0.000 1.294 509 N CA -0.169 52.869 53.050 -0.021 0.000 0.891 509 N CB 0.568 39.043 38.487 -0.020 0.000 1.238 509 N HN 0.058 nan 8.380 nan 0.000 0.508 510 V N 2.509 122.408 119.914 -0.025 0.000 2.432 510 V HA 0.400 4.521 4.120 0.002 0.000 0.271 510 V C -0.198 175.880 176.094 -0.026 0.000 1.046 510 V CA -0.439 61.844 62.300 -0.028 0.000 0.945 510 V CB 0.430 32.236 31.823 -0.029 0.000 0.992 510 V HN 0.621 nan 8.190 nan 0.000 0.471 511 N N 2.143 120.827 118.700 -0.026 0.000 3.106 511 N HA 0.316 5.057 4.740 0.002 0.000 0.253 511 N C 0.096 175.590 175.510 -0.026 0.000 1.506 511 N CA -0.817 52.218 53.050 -0.024 0.000 0.876 511 N CB 0.742 39.217 38.487 -0.020 0.000 1.452 511 N HN 0.111 nan 8.380 nan 0.000 0.542 512 D N -0.296 120.091 120.400 -0.023 0.000 2.149 512 D HA -0.173 4.468 4.640 0.002 0.000 0.198 512 D C 0.974 177.260 176.300 -0.024 0.000 0.990 512 D CA 1.238 55.224 54.000 -0.023 0.000 0.839 512 D CB 0.124 40.913 40.800 -0.019 0.000 0.948 512 D HN 0.700 nan 8.370 nan 0.000 0.460 513 E N 0.025 120.213 120.200 -0.021 0.000 2.072 513 E HA -0.125 4.226 4.350 0.002 0.000 0.190 513 E C 1.954 178.541 176.600 -0.021 0.000 0.982 513 E CA 1.493 57.882 56.400 -0.019 0.000 0.803 513 E CB 0.174 29.865 29.700 -0.015 0.000 0.755 513 E HN 0.359 nan 8.360 nan 0.000 0.453 514 T N -0.628 113.912 114.554 -0.024 0.000 2.857 514 T HA -0.073 4.278 4.350 0.002 0.000 0.266 514 T C 2.151 176.830 174.700 -0.036 0.000 1.048 514 T CA 0.686 62.770 62.100 -0.026 0.000 1.139 514 T CB -0.427 68.426 68.868 -0.026 0.000 0.874 514 T HN 0.085 nan 8.240 nan 0.000 0.455 515 L N 0.765 121.962 121.223 -0.043 0.000 2.017 515 L HA -0.049 4.293 4.340 0.002 0.000 0.208 515 L C 3.051 179.881 176.870 -0.065 0.000 1.073 515 L CA 1.872 56.674 54.840 -0.064 0.000 0.745 515 L CB -0.648 41.370 42.059 -0.068 0.000 0.894 515 L HN 0.307 nan 8.230 nan 0.000 0.432 516 E N 0.333 120.506 120.200 -0.044 0.000 2.097 516 E HA -0.216 4.135 4.350 0.002 0.000 0.196 516 E C 2.173 178.759 176.600 -0.024 0.000 1.000 516 E CA 1.929 58.310 56.400 -0.031 0.000 0.804 516 E CB -0.075 29.613 29.700 -0.020 0.000 0.740 516 E HN 0.290 nan 8.360 nan 0.000 0.454 517 S N -0.807 114.881 115.700 -0.021 0.000 2.382 517 S HA -0.137 4.334 4.470 0.002 0.000 0.228 517 S C 1.992 176.590 174.600 -0.003 0.000 1.027 517 S CA 1.175 59.370 58.200 -0.009 0.000 0.991 517 S CB -0.239 62.957 63.200 -0.006 0.000 0.823 517 S HN 0.172 nan 8.310 nan 0.000 0.469 518 V N 2.073 121.975 119.914 -0.021 0.000 2.323 518 V HA -0.081 4.040 4.120 0.002 0.000 0.244 518 V C 2.132 178.212 176.094 -0.024 0.000 1.041 518 V CA 1.341 63.630 62.300 -0.018 0.000 1.025 518 V CB -0.720 31.072 31.823 -0.052 0.000 0.656 518 V HN 0.428 nan 8.190 nan 0.000 0.451 519 L N 0.953 122.129 121.223 -0.078 0.000 2.141 519 L HA -0.111 4.230 4.340 0.002 0.000 0.209 519 L C 2.483 179.405 176.870 0.087 0.000 1.094 519 L CA 1.797 56.583 54.840 -0.091 0.000 0.763 519 L CB -0.648 41.306 42.059 -0.173 0.000 0.908 519 L HN 0.560 nan 8.230 nan 0.000 0.437 520 S N -2.143 113.586 115.700 0.048 0.000 2.528 520 S HA 0.004 4.475 4.470 0.002 0.000 0.219 520 S C 1.088 175.706 174.600 0.029 0.000 0.985 520 S CA -0.254 57.973 58.200 0.046 0.000 0.914 520 S CB -0.016 63.192 63.200 0.013 0.000 0.776 520 S HN 0.244 nan 8.310 nan 0.000 0.526 521 S N 1.496 117.223 115.700 0.045 0.000 2.562 521 S HA 0.268 4.739 4.470 0.002 0.000 0.281 521 S C 0.534 175.171 174.600 0.062 0.000 1.333 521 S CA -0.418 57.811 58.200 0.048 0.000 1.052 521 S CB 0.305 63.560 63.200 0.092 0.000 0.884 521 S HN 0.334 nan 8.310 nan 0.000 0.506 522 K N 2.737 123.144 120.400 0.011 0.000 2.478 522 K HA 0.229 4.551 4.320 0.002 0.000 0.205 522 K C 0.906 177.611 176.600 0.176 0.000 1.033 522 K CA 0.518 56.846 56.287 0.067 0.000 1.091 522 K CB 0.239 32.689 32.500 -0.082 0.000 0.844 522 K HN 1.010 nan 8.250 nan 0.000 0.507 523 G N 2.413 111.285 108.800 0.119 0.000 2.246 523 G HA2 -0.298 3.663 3.960 0.002 0.000 0.273 523 G HA3 -0.298 3.663 3.960 0.002 0.000 0.273 523 G C 0.503 175.544 174.900 0.234 0.000 1.055 523 G CA 0.575 45.719 45.100 0.074 0.000 0.851 523 G HN 0.322 nan 8.290 nan 0.000 0.500 524 E N -0.097 120.187 120.200 0.139 0.000 2.150 524 E HA -0.053 4.299 4.350 0.002 0.000 0.193 524 E C 1.511 178.235 176.600 0.206 0.000 0.985 524 E CA 0.724 57.209 56.400 0.141 0.000 0.814 524 E CB 0.050 29.672 29.700 -0.130 0.000 0.752 524 E HN 0.489 nan 8.360 nan 0.000 0.466 525 N N 1.188 119.978 118.700 0.150 0.000 2.402 525 N HA -0.045 4.697 4.740 0.002 0.000 0.259 525 N C 0.522 176.142 175.510 0.184 0.000 1.167 525 N CA -0.010 53.124 53.050 0.141 0.000 0.949 525 N CB 0.783 39.333 38.487 0.104 0.000 1.212 525 N HN 0.033 nan 8.380 nan 0.000 0.493 526 L N 3.992 125.330 121.223 0.191 0.000 2.131 526 L HA -0.124 4.217 4.340 0.002 0.000 0.210 526 L C 2.300 179.286 176.870 0.194 0.000 1.092 526 L CA 1.668 56.641 54.840 0.222 0.000 0.759 526 L CB -0.771 41.405 42.059 0.196 0.000 0.903 526 L HN 0.706 nan 8.230 nan 0.000 0.435 527 S N -2.027 113.748 115.700 0.125 0.000 2.387 527 S HA -0.156 4.315 4.470 0.002 0.000 0.226 527 S C 1.935 176.590 174.600 0.092 0.000 1.026 527 S CA 0.805 59.051 58.200 0.077 0.000 0.972 527 S CB -0.538 62.651 63.200 -0.018 0.000 0.814 527 S HN 0.520 nan 8.310 nan 0.000 0.477 528 E N 0.567 120.832 120.200 0.109 0.000 2.072 528 E HA -0.154 4.197 4.350 0.002 0.000 0.191 528 E C 1.842 178.544 176.600 0.168 0.000 0.985 528 E CA 1.010 57.490 56.400 0.133 0.000 0.801 528 E CB -0.409 29.378 29.700 0.145 0.000 0.750 528 E HN 0.690 nan 8.360 nan 0.000 0.452 529 Y N 1.124 121.413 120.300 -0.018 0.000 2.128 529 Y HA -0.151 4.400 4.550 0.003 0.000 0.284 529 Y C 2.075 177.877 175.900 -0.164 0.000 1.154 529 Y CA 1.721 59.658 58.100 -0.273 0.000 1.149 529 Y CB -0.226 38.037 38.460 -0.327 0.000 0.976 529 Y HN -0.010 nan 8.280 nan 0.000 0.505 530 L N -0.732 120.484 121.223 -0.011 0.000 2.591 530 L HA 0.079 4.420 4.340 0.002 0.000 0.228 530 L C 1.372 178.272 176.870 0.050 0.000 1.133 530 L CA 0.738 55.559 54.840 -0.032 0.000 0.880 530 L CB -0.312 41.815 42.059 0.113 0.000 1.033 530 L HN 0.136 nan 8.230 nan 0.000 0.450 531 S N 0.007 115.753 115.700 0.076 0.000 3.682 531 S HA -0.267 4.204 4.470 0.002 0.000 0.354 531 S C -0.366 174.334 174.600 0.166 0.000 1.034 531 S CA 0.491 58.747 58.200 0.095 0.000 1.084 531 S CB -1.141 62.097 63.200 0.063 0.000 0.903 531 S HN 0.500 nan 8.310 nan 0.000 0.470 532 Y N 0.329 120.623 120.300 -0.009 0.000 2.315 532 Y HA 0.478 5.028 4.550 -0.000 0.000 0.324 532 Y C 0.346 176.182 175.900 -0.105 0.000 1.062 532 Y CA -1.116 56.971 58.100 -0.022 0.000 1.159 532 Y CB 0.721 39.202 38.460 0.034 0.000 1.145 532 Y HN 0.102 nan 8.280 nan 0.000 0.442 533 K N 3.103 123.183 120.400 -0.533 0.000 2.147 533 K HA -0.142 4.179 4.320 0.002 0.000 0.205 533 K C -0.075 175.982 176.600 -0.904 0.000 1.049 533 K CA 1.859 57.699 56.287 -0.745 0.000 0.936 533 K CB 0.009 31.919 32.500 -0.983 0.000 0.722 533 K HN 0.718 nan 8.250 nan 0.000 0.446 534 Y N 0.124 119.971 120.300 -0.755 0.000 2.524 534 Y HA 0.360 4.912 4.550 0.003 0.000 0.266 534 Y C 0.339 175.981 175.900 -0.431 0.000 1.180 534 Y CA -0.547 57.203 58.100 -0.583 0.000 1.244 534 Y CB -0.180 37.968 38.460 -0.521 0.000 1.125 534 Y HN -0.029 nan 8.280 nan 0.000 0.524 535 A N 0.844 123.505 122.820 -0.264 0.000 2.566 535 A HA 0.364 4.685 4.320 0.002 0.000 0.245 535 A C 0.660 178.308 177.584 0.106 0.000 1.056 535 A CA 1.207 53.327 52.037 0.138 0.000 0.757 535 A CB -0.111 19.006 19.000 0.196 0.000 0.979 535 A HN 0.294 nan 8.150 nan 0.000 0.508 536 T N 1.023 115.664 114.554 0.145 0.000 2.827 536 T HA 0.439 4.790 4.350 0.002 0.000 0.328 536 T C 0.149 174.906 174.700 0.096 0.000 1.598 536 T CA -0.582 61.579 62.100 0.101 0.000 1.043 536 T CB 0.996 69.915 68.868 0.085 0.000 1.447 536 T HN 0.601 nan 8.240 nan 0.000 0.491 537 K N 0.692 121.132 120.400 0.067 0.000 2.358 537 K HA 0.211 4.533 4.320 0.002 0.000 0.200 537 K C 0.187 176.812 176.600 0.041 0.000 1.030 537 K CA -0.142 56.175 56.287 0.049 0.000 1.097 537 K CB 0.325 32.842 32.500 0.027 0.000 0.862 537 K HN 0.678 nan 8.250 nan 0.000 0.534 538 D N -0.001 120.424 120.400 0.043 0.000 2.511 538 D HA 0.020 4.661 4.640 0.002 0.000 0.283 538 D C 0.667 176.988 176.300 0.036 0.000 1.198 538 D CA -0.292 53.728 54.000 0.033 0.000 1.097 538 D CB 0.285 41.101 40.800 0.027 0.000 1.160 538 D HN -0.260 nan 8.370 nan 0.000 0.589 539 E N -0.859 119.355 120.200 0.024 0.000 2.427 539 E HA 0.244 4.595 4.350 0.002 0.000 0.196 539 E C 1.236 177.843 176.600 0.012 0.000 1.028 539 E CA 0.696 57.106 56.400 0.018 0.000 0.864 539 E CB -0.489 29.213 29.700 0.004 0.000 0.813 539 E HN 0.635 nan 8.360 nan 0.000 0.514 540 G N 1.177 109.987 108.800 0.017 0.000 2.581 540 G HA2 -0.396 3.566 3.960 0.002 0.000 0.291 540 G HA3 -0.396 3.566 3.960 0.002 0.000 0.291 540 G C -0.221 174.639 174.900 -0.067 0.000 1.277 540 G CA 0.189 45.296 45.100 0.011 0.000 0.959 540 G HN 0.271 nan 8.290 nan 0.000 0.554 541 R N 0.790 121.198 120.500 -0.153 0.000 2.615 541 R HA 0.417 4.759 4.340 0.002 0.000 0.270 541 R C 0.751 176.740 176.300 -0.517 0.000 1.081 541 R CA -0.109 55.780 56.100 -0.351 0.000 1.154 541 R CB 0.589 30.585 30.300 -0.505 0.000 1.063 541 R HN 0.712 nan 8.270 nan 0.000 0.519 542 E N 1.791 121.743 120.200 -0.413 0.000 2.392 542 E HA -0.021 4.330 4.350 0.002 0.000 0.264 542 E C -0.880 175.423 176.600 -0.494 0.000 1.024 542 E CA 0.029 56.231 56.400 -0.329 0.000 0.903 542 E CB 0.500 30.091 29.700 -0.182 0.000 0.963 542 E HN 0.421 nan 8.360 nan 0.000 0.432 543 H N 3.133 122.161 119.070 -0.070 0.000 2.865 543 H HA 0.120 4.677 4.556 0.001 0.000 0.362 543 H C 0.355 175.600 175.328 -0.137 0.000 1.114 543 H CA -0.630 55.365 56.048 -0.088 0.000 1.208 543 H CB 1.636 31.368 29.762 -0.050 0.000 1.727 543 H HN 0.647 nan 8.280 nan 0.000 0.534 544 R N 1.978 122.415 120.500 -0.106 0.000 2.081 544 R HA -0.089 4.252 4.340 0.002 0.000 0.235 544 R C -0.442 175.576 176.300 -0.470 0.000 1.131 544 R CA 1.595 57.468 56.100 -0.378 0.000 0.960 544 R CB 0.227 30.149 30.300 -0.630 0.000 0.856 544 R HN 0.375 nan 8.270 nan 0.000 0.436 545 Y N 0.999 121.323 120.300 0.039 0.000 2.836 545 Y HA 0.293 4.843 4.550 0.001 0.000 0.359 545 Y C -0.584 175.313 175.900 -0.004 0.000 1.060 545 Y CA -0.816 57.290 58.100 0.010 0.000 1.161 545 Y CB 0.925 39.376 38.460 -0.015 0.000 1.225 545 Y HN -0.153 nan 8.280 nan 0.000 0.621 546 T N 2.207 116.845 114.554 0.140 0.000 2.871 546 T HA 0.277 4.628 4.350 0.002 0.000 0.296 546 T C 0.824 175.569 174.700 0.076 0.000 0.998 546 T CA -0.151 62.020 62.100 0.119 0.000 1.162 546 T CB 0.346 69.290 68.868 0.128 0.000 0.947 546 T HN 0.684 nan 8.240 nan 0.000 0.536 547 A N 3.683 126.513 122.820 0.018 0.000 2.561 547 A HA 0.442 4.763 4.320 0.002 0.000 0.234 547 A C 0.730 178.335 177.584 0.035 0.000 1.055 547 A CA -0.107 51.932 52.037 0.002 0.000 0.756 547 A CB 0.150 19.112 19.000 -0.063 0.000 0.986 547 A HN 0.740 nan 8.150 nan 0.000 0.505 548 S N -0.621 115.117 115.700 0.063 0.000 2.556 548 S HA 0.544 5.015 4.470 0.002 0.000 0.271 548 S C 0.890 175.579 174.600 0.149 0.000 1.135 548 S CA 0.152 58.409 58.200 0.095 0.000 0.858 548 S CB 1.430 64.698 63.200 0.114 0.000 1.114 548 S HN 1.370 nan 8.310 nan 0.000 0.468 549 T N -0.264 114.373 114.554 0.138 0.000 3.081 549 T HA 0.148 4.499 4.350 0.002 0.000 0.255 549 T C 0.597 175.470 174.700 0.288 0.000 1.113 549 T CA 0.271 62.492 62.100 0.201 0.000 1.082 549 T CB -0.481 68.463 68.868 0.126 0.000 0.939 549 T HN 0.746 nan 8.240 nan 0.000 0.506 550 E N 1.959 122.268 120.200 0.182 0.000 2.384 550 E HA 0.098 4.449 4.350 0.002 0.000 0.266 550 E C -0.221 176.394 176.600 0.025 0.000 1.012 550 E CA -0.419 56.039 56.400 0.097 0.000 0.901 550 E CB 0.134 29.864 29.700 0.051 0.000 0.967 550 E HN 0.211 nan 8.360 nan 0.000 0.435 551 N N 1.409 120.066 118.700 -0.071 0.000 2.967 551 N HA -0.167 4.574 4.740 0.002 0.000 0.241 551 N C -1.457 173.728 175.510 -0.541 0.000 0.983 551 N CA 0.939 53.815 53.050 -0.291 0.000 0.918 551 N CB -1.475 36.774 38.487 -0.396 0.000 1.109 551 N HN 0.502 nan 8.380 nan 0.000 0.567 552 F N 0.470 120.418 119.950 -0.003 0.000 2.532 552 F HA 0.430 4.958 4.527 0.002 0.000 0.365 552 F C 1.398 177.205 175.800 0.012 0.000 1.112 552 F CA -0.153 57.848 58.000 0.001 0.000 1.082 552 F CB 0.959 39.956 39.000 -0.005 0.000 1.319 552 F HN -0.032 nan 8.300 nan 0.000 0.457 553 K N 1.782 122.257 120.400 0.124 0.000 2.113 553 K HA -0.218 4.104 4.320 0.002 0.000 0.208 553 K C 1.084 177.746 176.600 0.104 0.000 1.047 553 K CA 2.367 58.706 56.287 0.086 0.000 0.928 553 K CB -1.071 31.457 32.500 0.047 0.000 0.716 553 K HN 0.779 nan 8.250 nan 0.000 0.446 554 N N -0.307 118.469 118.700 0.126 0.000 2.336 554 N HA 0.159 4.900 4.740 0.002 0.000 0.189 554 N C -0.381 175.195 175.510 0.109 0.000 1.113 554 N CA -0.307 52.804 53.050 0.102 0.000 0.858 554 N CB 0.776 39.318 38.487 0.091 0.000 0.970 554 N HN 0.171 nan 8.380 nan 0.000 0.471 555 V N 2.253 122.245 119.914 0.131 0.000 2.655 555 V HA -0.021 4.100 4.120 0.002 0.000 0.300 555 V C 0.643 176.832 176.094 0.159 0.000 1.044 555 V CA -0.220 62.161 62.300 0.136 0.000 1.095 555 V CB 0.701 32.590 31.823 0.110 0.000 0.952 555 V HN 0.216 nan 8.190 nan 0.000 0.485 556 K N 3.942 124.470 120.400 0.213 0.000 2.440 556 K HA 0.015 4.336 4.320 0.002 0.000 0.270 556 K C 1.267 177.890 176.600 0.038 0.000 0.980 556 K CA -0.098 56.252 56.287 0.105 0.000 0.953 556 K CB 0.532 33.058 32.500 0.043 0.000 0.925 556 K HN 0.669 nan 8.250 nan 0.000 0.497 557 E N 2.683 122.869 120.200 -0.023 0.000 2.110 557 E HA -0.227 4.124 4.350 0.002 0.000 0.193 557 E C 1.564 178.114 176.600 -0.084 0.000 0.988 557 E CA 1.579 57.962 56.400 -0.028 0.000 0.804 557 E CB 0.160 29.843 29.700 -0.028 0.000 0.745 557 E HN 0.535 nan 8.360 nan 0.000 0.458 558 K N -0.586 119.685 120.400 -0.216 0.000 2.281 558 K HA -0.174 4.147 4.320 0.002 0.000 0.203 558 K C 1.332 177.768 176.600 -0.272 0.000 1.046 558 K CA 1.491 57.600 56.287 -0.296 0.000 0.938 558 K CB -0.382 31.849 32.500 -0.448 0.000 0.737 558 K HN 0.154 nan 8.250 nan 0.000 0.458 559 Y N 1.591 121.880 120.300 -0.018 0.000 2.482 559 Y HA 0.140 4.691 4.550 0.003 0.000 0.270 559 Y C 1.889 177.781 175.900 -0.013 0.000 1.152 559 Y CA -0.029 58.054 58.100 -0.028 0.000 1.292 559 Y CB 0.024 38.452 38.460 -0.053 0.000 1.070 559 Y HN 0.086 nan 8.280 nan 0.000 0.528 560 Q N 0.177 120.041 119.800 0.107 0.000 2.369 560 Q HA -0.101 4.240 4.340 0.002 0.000 0.206 560 Q C 0.726 176.766 176.000 0.066 0.000 0.963 560 Q CA 0.975 56.831 55.803 0.088 0.000 0.894 560 Q CB 0.016 28.790 28.738 0.060 0.000 0.965 560 Q HN 0.636 nan 8.270 nan 0.000 0.475 561 Q N -0.390 119.443 119.800 0.055 0.000 2.172 561 Q HA 0.297 4.638 4.340 0.002 0.000 0.217 561 Q C -0.140 175.888 176.000 0.048 0.000 0.832 561 Q CA -0.172 55.656 55.803 0.042 0.000 1.010 561 Q CB 0.717 29.470 28.738 0.024 0.000 1.133 561 Q HN 0.255 nan 8.270 nan 0.000 0.489 562 M N 0.637 120.277 119.600 0.067 0.000 2.537 562 M HA 0.516 4.997 4.480 0.002 0.000 0.324 562 M C -0.261 176.072 176.300 0.056 0.000 1.187 562 M CA -0.531 54.808 55.300 0.065 0.000 0.993 562 M CB 1.544 34.198 32.600 0.090 0.000 1.666 562 M HN -0.156 nan 8.290 nan 0.000 0.461 563 R N 0.481 121.012 120.500 0.051 0.000 2.836 563 R HA 0.813 5.154 4.340 0.002 0.000 0.269 563 R C -0.011 176.325 176.300 0.061 0.000 1.010 563 R CA -0.227 55.903 56.100 0.051 0.000 0.930 563 R CB 1.388 31.721 30.300 0.056 0.000 1.218 563 R HN 0.939 nan 8.270 nan 0.000 0.473 564 G N 1.510 110.352 108.800 0.069 0.000 2.562 564 G HA2 -0.324 3.638 3.960 0.002 0.000 0.250 564 G HA3 -0.324 3.638 3.960 0.002 0.000 0.250 564 G C 0.245 175.213 174.900 0.114 0.000 1.269 564 G CA 0.457 45.631 45.100 0.122 0.000 0.919 564 G HN 0.562 nan 8.290 nan 0.000 0.574 565 D N 0.361 120.874 120.400 0.187 0.000 2.182 565 D HA 0.024 4.665 4.640 0.002 0.000 0.201 565 D C 2.719 179.133 176.300 0.192 0.000 0.986 565 D CA 2.263 56.401 54.000 0.230 0.000 0.847 565 D CB -0.674 40.270 40.800 0.240 0.000 0.942 565 D HN 0.872 nan 8.370 nan 0.000 0.467 566 A N 0.633 123.529 122.820 0.127 0.000 1.930 566 A HA -0.114 4.207 4.320 0.002 0.000 0.217 566 A C 2.107 179.732 177.584 0.068 0.000 1.175 566 A CA 0.824 52.921 52.037 0.100 0.000 0.627 566 A CB -0.597 18.448 19.000 0.075 0.000 0.815 566 A HN 0.237 nan 8.150 nan 0.000 0.443 567 L N 0.112 121.359 121.223 0.040 0.000 2.017 567 L HA -0.151 4.190 4.340 0.002 0.000 0.208 567 L C 2.159 178.961 176.870 -0.113 0.000 1.073 567 L CA 2.277 57.105 54.840 -0.021 0.000 0.745 567 L CB -0.606 41.426 42.059 -0.045 0.000 0.894 567 L HN 0.335 nan 8.230 nan 0.000 0.432 568 K N -1.290 119.051 120.400 -0.098 0.000 2.097 568 K HA -0.109 4.212 4.320 0.002 0.000 0.205 568 K C 1.888 178.365 176.600 -0.205 0.000 1.050 568 K CA 1.677 57.838 56.287 -0.210 0.000 0.938 568 K CB -0.414 31.980 32.500 -0.178 0.000 0.718 568 K HN 0.416 nan 8.250 nan 0.000 0.442 569 T N 1.318 115.871 114.554 -0.001 0.000 2.684 569 T HA -0.193 4.158 4.350 0.002 0.000 0.267 569 T C 1.818 176.522 174.700 0.008 0.000 1.036 569 T CA 1.758 63.900 62.100 0.071 0.000 1.148 569 T CB -0.183 68.797 68.868 0.188 0.000 0.863 569 T HN 0.293 nan 8.240 nan 0.000 0.436 570 E N 0.761 120.972 120.200 0.017 0.000 2.077 570 E HA -0.062 4.289 4.350 0.002 0.000 0.193 570 E C 2.020 178.621 176.600 0.001 0.000 0.989 570 E CA 0.966 57.407 56.400 0.069 0.000 0.800 570 E CB -0.461 29.336 29.700 0.162 0.000 0.746 570 E HN 0.520 nan 8.360 nan 0.000 0.452 571 I N 0.118 120.528 120.570 -0.267 0.000 2.163 571 I HA -0.302 3.869 4.170 0.002 0.000 0.243 571 I C 2.283 178.048 176.117 -0.587 0.000 1.085 571 I CA 1.024 61.951 61.300 -0.621 0.000 1.347 571 I CB -0.264 37.174 38.000 -0.936 0.000 1.044 571 I HN 0.165 nan 8.210 nan 0.000 0.408 572 L N 0.249 121.233 121.223 -0.397 0.000 2.083 572 L HA -0.218 4.124 4.340 0.002 0.000 0.209 572 L C 2.810 179.685 176.870 0.007 0.000 1.083 572 L CA 1.309 56.033 54.840 -0.193 0.000 0.752 572 L CB -0.684 41.266 42.059 -0.183 0.000 0.899 572 L HN 0.265 nan 8.230 nan 0.000 0.433 573 A N -0.044 122.795 122.820 0.031 0.000 1.877 573 A HA -0.238 4.083 4.320 0.002 0.000 0.216 573 A C 1.937 179.615 177.584 0.158 0.000 1.186 573 A CA 2.056 54.169 52.037 0.126 0.000 0.620 573 A CB -0.555 18.540 19.000 0.158 0.000 0.822 573 A HN 0.362 nan 8.150 nan 0.000 0.443 574 D N -0.825 119.667 120.400 0.153 0.000 2.178 574 D HA -0.093 4.548 4.640 0.002 0.000 0.202 574 D C 1.606 178.120 176.300 0.356 0.000 0.974 574 D CA 0.848 54.983 54.000 0.225 0.000 0.841 574 D CB -0.385 40.570 40.800 0.259 0.000 0.953 574 D HN 0.385 nan 8.370 nan 0.000 0.478 575 F N 1.451 121.461 119.950 0.100 0.000 2.134 575 F HA -0.061 4.466 4.527 0.000 0.000 0.299 575 F C 2.334 178.210 175.800 0.127 0.000 1.097 575 F CA 0.565 58.646 58.000 0.135 0.000 1.264 575 F CB -0.786 38.326 39.000 0.188 0.000 1.001 575 F HN -0.063 nan 8.300 nan 0.000 0.479 576 K N 0.308 120.877 120.400 0.282 0.000 2.063 576 K HA -0.207 4.115 4.320 0.002 0.000 0.208 576 K C 1.677 178.340 176.600 0.106 0.000 1.048 576 K CA 1.909 58.270 56.287 0.122 0.000 0.928 576 K CB -0.146 32.362 32.500 0.014 0.000 0.713 576 K HN 0.087 nan 8.250 nan 0.000 0.442 577 D N 0.408 120.893 120.400 0.141 0.000 2.117 577 D HA -0.164 4.477 4.640 0.002 0.000 0.197 577 D C 1.828 178.186 176.300 0.097 0.000 0.987 577 D CA 1.206 55.279 54.000 0.121 0.000 0.829 577 D CB -0.060 40.819 40.800 0.132 0.000 0.961 577 D HN 0.133 nan 8.370 nan 0.000 0.460 578 K N 0.645 121.113 120.400 0.114 0.000 2.057 578 K HA 0.003 4.324 4.320 0.002 0.000 0.206 578 K C 2.148 178.771 176.600 0.038 0.000 1.050 578 K CA 0.586 56.915 56.287 0.071 0.000 0.935 578 K CB -0.372 32.170 32.500 0.069 0.000 0.715 578 K HN 0.061 nan 8.250 nan 0.000 0.439 579 L N 0.253 121.503 121.223 0.045 0.000 2.127 579 L HA -0.147 4.194 4.340 0.002 0.000 0.211 579 L C 2.273 179.145 176.870 0.003 0.000 1.089 579 L CA 1.199 56.041 54.840 0.004 0.000 0.757 579 L CB -0.540 41.508 42.059 -0.017 0.000 0.899 579 L HN 0.274 nan 8.230 nan 0.000 0.434 580 A N -0.470 122.364 122.820 0.024 0.000 2.172 580 A HA -0.146 4.175 4.320 0.002 0.000 0.216 580 A C 2.003 179.599 177.584 0.019 0.000 1.154 580 A CA 1.001 53.053 52.037 0.025 0.000 0.701 580 A CB -0.348 18.680 19.000 0.047 0.000 0.789 580 A HN 0.477 nan 8.150 nan 0.000 0.465 581 E N 0.199 120.409 120.200 0.016 0.000 2.427 581 E HA 0.188 4.539 4.350 0.002 0.000 0.196 581 E C 0.872 177.473 176.600 0.001 0.000 1.028 581 E CA 0.088 56.494 56.400 0.010 0.000 0.864 581 E CB -0.113 29.594 29.700 0.010 0.000 0.813 581 E HN 0.620 nan 8.360 nan 0.000 0.514 582 A N 1.236 124.054 122.820 -0.005 0.000 2.498 582 A HA 0.079 4.401 4.320 0.002 0.000 0.239 582 A C 1.224 178.805 177.584 -0.006 0.000 1.068 582 A CA 0.611 52.641 52.037 -0.011 0.000 0.766 582 A CB 0.184 19.170 19.000 -0.022 0.000 1.003 582 A HN 0.244 nan 8.150 nan 0.000 0.497 583 T N -1.751 112.799 114.554 -0.006 0.000 2.989 583 T HA 0.296 4.648 4.350 0.002 0.000 0.250 583 T C 0.113 174.811 174.700 -0.003 0.000 0.981 583 T CA 0.679 62.779 62.100 -0.001 0.000 0.980 583 T CB -0.132 68.737 68.868 0.002 0.000 1.133 583 T HN 0.788 nan 8.240 nan 0.000 0.489 584 D N -0.070 120.326 120.400 -0.007 0.000 2.652 584 D HA 0.402 5.044 4.640 0.002 0.000 0.285 584 D C 0.851 177.141 176.300 -0.016 0.000 1.173 584 D CA -0.761 53.234 54.000 -0.009 0.000 0.981 584 D CB 0.941 41.737 40.800 -0.007 0.000 1.440 584 D HN -0.106 nan 8.370 nan 0.000 0.485 585 E N -0.320 119.870 120.200 -0.017 0.000 2.097 585 E HA -0.298 4.053 4.350 0.002 0.000 0.196 585 E C 1.884 178.471 176.600 -0.023 0.000 1.000 585 E CA 2.571 58.958 56.400 -0.022 0.000 0.804 585 E CB -0.174 29.514 29.700 -0.019 0.000 0.740 585 E HN 0.584 nan 8.360 nan 0.000 0.454 586 Q N -0.469 119.320 119.800 -0.018 0.000 2.084 586 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 586 Q C 2.286 178.273 176.000 -0.021 0.000 0.978 586 Q CA 2.249 58.041 55.803 -0.018 0.000 0.844 586 Q CB -0.812 27.918 28.738 -0.014 0.000 0.898 586 Q HN 0.152 nan 8.270 nan 0.000 0.426 587 S N -0.383 115.305 115.700 -0.019 0.000 2.382 587 S HA -0.106 4.365 4.470 0.002 0.000 0.228 587 S C 1.682 176.265 174.600 -0.028 0.000 1.027 587 S CA 1.195 59.383 58.200 -0.020 0.000 0.991 587 S CB -0.366 62.825 63.200 -0.015 0.000 0.823 587 S HN 0.511 nan 8.310 nan 0.000 0.469 588 L N 1.331 122.534 121.223 -0.032 0.000 2.072 588 L HA 0.133 4.475 4.340 0.002 0.000 0.205 588 L C 2.020 178.860 176.870 -0.050 0.000 1.079 588 L CA 1.847 56.661 54.840 -0.044 0.000 0.752 588 L CB -0.623 41.406 42.059 -0.049 0.000 0.906 588 L HN 0.092 nan 8.230 nan 0.000 0.436 589 K N -0.828 119.546 120.400 -0.043 0.000 2.057 589 K HA -0.221 4.100 4.320 0.002 0.000 0.207 589 K C 2.187 178.761 176.600 -0.044 0.000 1.049 589 K CA 1.524 57.785 56.287 -0.043 0.000 0.931 589 K CB -0.175 32.304 32.500 -0.035 0.000 0.714 589 K HN 0.282 nan 8.250 nan 0.000 0.440 590 Q N 1.193 120.970 119.800 -0.039 0.000 2.050 590 Q HA -0.085 4.257 4.340 0.002 0.000 0.202 590 Q C 1.754 177.724 176.000 -0.050 0.000 0.980 590 Q CA 1.569 57.348 55.803 -0.040 0.000 0.840 590 Q CB -0.153 28.567 28.738 -0.031 0.000 0.898 590 Q HN 0.304 nan 8.270 nan 0.000 0.424 591 I N -0.754 119.786 120.570 -0.050 0.000 2.226 591 I HA -0.245 3.926 4.170 0.002 0.000 0.245 591 I C 2.063 178.132 176.117 -0.080 0.000 1.100 591 I CA 0.753 62.017 61.300 -0.060 0.000 1.374 591 I CB -0.254 37.717 38.000 -0.049 0.000 1.057 591 I HN 0.033 nan 8.210 nan 0.000 0.413 592 V N 0.966 120.843 119.914 -0.061 0.000 2.392 592 V HA -0.320 3.801 4.120 0.002 0.000 0.249 592 V C 2.655 178.694 176.094 -0.092 0.000 1.059 592 V CA 2.046 64.327 62.300 -0.031 0.000 1.051 592 V CB -1.045 30.759 31.823 -0.032 0.000 0.658 592 V HN 0.518 nan 8.190 nan 0.000 0.455 593 A N -0.641 122.123 122.820 -0.093 0.000 1.929 593 A HA -0.200 4.121 4.320 0.002 0.000 0.216 593 A C 2.171 179.677 177.584 -0.130 0.000 1.176 593 A CA 1.676 53.649 52.037 -0.107 0.000 0.628 593 A CB -0.378 18.579 19.000 -0.072 0.000 0.816 593 A HN 0.594 nan 8.150 nan 0.000 0.444 594 E N -0.100 120.028 120.200 -0.119 0.000 2.028 594 E HA -0.124 4.227 4.350 0.002 0.000 0.191 594 E C 1.953 178.441 176.600 -0.186 0.000 0.988 594 E CA 1.264 57.593 56.400 -0.120 0.000 0.799 594 E CB -0.253 29.392 29.700 -0.091 0.000 0.755 594 E HN 0.608 nan 8.360 nan 0.000 0.447 595 L N 0.738 121.789 121.223 -0.287 0.000 2.046 595 L HA -0.192 4.149 4.340 0.002 0.000 0.208 595 L C 2.257 178.820 176.870 -0.511 0.000 1.077 595 L CA 1.217 55.738 54.840 -0.533 0.000 0.747 595 L CB -0.325 41.198 42.059 -0.894 0.000 0.896 595 L HN 0.029 nan 8.230 nan 0.000 0.432 596 K N -0.108 119.956 120.400 -0.560 0.000 2.362 596 K HA -0.100 4.221 4.320 0.002 0.000 0.200 596 K C 2.099 178.484 176.600 -0.359 0.000 1.046 596 K CA 1.375 57.172 56.287 -0.817 0.000 0.952 596 K CB -0.088 31.964 32.500 -0.747 0.000 0.753 596 K HN 0.356 nan 8.250 nan 0.000 0.466 597 S N 0.307 115.889 115.700 -0.197 0.000 2.558 597 S HA 0.060 4.531 4.470 0.002 0.000 0.217 597 S C 0.447 175.040 174.600 -0.012 0.000 0.975 597 S CA -0.092 58.063 58.200 -0.075 0.000 0.912 597 S CB 0.104 63.267 63.200 -0.062 0.000 0.776 597 S HN 0.053 nan 8.310 nan 0.000 0.526 598 K N 1.184 121.583 120.400 -0.001 0.000 2.118 598 K HA 0.280 4.601 4.320 0.002 0.000 0.264 598 K C 0.028 176.674 176.600 0.077 0.000 1.000 598 K CA -0.450 55.871 56.287 0.057 0.000 0.929 598 K CB 0.695 33.250 32.500 0.091 0.000 1.021 598 K HN -0.074 nan 8.250 nan 0.000 0.463 599 D N 1.959 122.388 120.400 0.048 0.000 2.144 599 D HA -0.139 4.502 4.640 0.002 0.000 0.199 599 D C 1.198 177.334 176.300 -0.273 0.000 0.984 599 D CA 1.393 55.371 54.000 -0.036 0.000 0.834 599 D CB 0.226 41.058 40.800 0.053 0.000 0.955 599 D HN 0.492 nan 8.370 nan 0.000 0.465 600 E N -0.276 119.816 120.200 -0.180 0.000 2.130 600 E HA -0.211 4.140 4.350 0.002 0.000 0.196 600 E C 1.846 178.299 176.600 -0.246 0.000 0.998 600 E CA 0.738 56.947 56.400 -0.318 0.000 0.806 600 E CB -0.418 29.120 29.700 -0.270 0.000 0.738 600 E HN 0.438 nan 8.360 nan 0.000 0.459 601 Y N 1.204 121.452 120.300 -0.087 0.000 2.242 601 Y HA -0.147 4.403 4.550 0.001 0.000 0.291 601 Y C 1.855 177.648 175.900 -0.179 0.000 1.137 601 Y CA 1.454 59.495 58.100 -0.097 0.000 1.181 601 Y CB 0.201 38.611 38.460 -0.084 0.000 0.989 601 Y HN -0.106 nan 8.280 nan 0.000 0.527 602 R N -0.022 120.394 120.500 -0.141 0.000 2.115 602 R HA -0.120 4.221 4.340 0.002 0.000 0.230 602 R C 2.217 178.321 176.300 -0.327 0.000 1.111 602 R CA 1.583 57.587 56.100 -0.161 0.000 0.976 602 R CB -0.642 29.699 30.300 0.067 0.000 0.870 602 R HN 0.445 nan 8.270 nan 0.000 0.445 603 I N 1.135 121.364 120.570 -0.569 0.000 2.179 603 I HA -0.293 3.878 4.170 0.002 0.000 0.242 603 I C 2.406 178.289 176.117 -0.391 0.000 1.088 603 I CA 1.266 62.242 61.300 -0.541 0.000 1.357 603 I CB -0.326 37.288 38.000 -0.644 0.000 1.051 603 I HN 0.089 nan 8.210 nan 0.000 0.409 604 L N 0.548 121.493 121.223 -0.463 0.000 2.013 604 L HA -0.249 4.093 4.340 0.002 0.000 0.212 604 L C 2.697 179.336 176.870 -0.384 0.000 1.073 604 L CA 1.678 56.252 54.840 -0.444 0.000 0.753 604 L CB -0.824 40.908 42.059 -0.545 0.000 0.890 604 L HN 0.278 nan 8.230 nan 0.000 0.432 605 A N -0.402 122.138 122.820 -0.466 0.000 2.167 605 A HA -0.105 4.216 4.320 0.002 0.000 0.214 605 A C 1.260 178.739 177.584 -0.174 0.000 1.151 605 A CA 0.293 52.128 52.037 -0.337 0.000 0.735 605 A CB -0.252 18.518 19.000 -0.384 0.000 0.802 605 A HN 0.202 nan 8.150 nan 0.000 0.467 606 K N 0.916 121.225 120.400 -0.151 0.000 2.316 606 K HA 0.415 4.736 4.320 0.002 0.000 0.289 606 K C 0.578 177.126 176.600 -0.086 0.000 1.070 606 K CA 0.224 56.463 56.287 -0.080 0.000 0.928 606 K CB 0.461 32.954 32.500 -0.012 0.000 1.039 606 K HN 0.182 nan 8.250 nan 0.000 0.480 607 G N 2.786 111.546 108.800 -0.066 0.000 2.544 607 G HA2 -0.000 3.961 3.960 0.002 0.000 0.242 607 G HA3 -0.000 3.961 3.960 0.002 0.000 0.242 607 G C -0.091 174.786 174.900 -0.038 0.000 1.247 607 G CA -0.377 44.691 45.100 -0.054 0.000 0.840 607 G HN 0.841 nan 8.290 nan 0.000 0.578 608 Q N 0.133 119.877 119.800 -0.094 0.000 2.282 608 Q HA 0.250 4.592 4.340 0.002 0.000 0.206 608 Q C 0.925 176.956 176.000 0.053 0.000 0.878 608 Q CA 0.133 55.859 55.803 -0.129 0.000 0.944 608 Q CB 1.163 29.485 28.738 -0.694 0.000 1.100 608 Q HN 0.574 nan 8.270 nan 0.000 0.509 609 G N -0.254 108.627 108.800 0.135 0.000 2.660 609 G HA2 0.345 4.306 3.960 0.002 0.000 0.294 609 G HA3 0.345 4.306 3.960 0.002 0.000 0.294 609 G C -0.375 174.668 174.900 0.237 0.000 1.369 609 G CA -0.579 44.603 45.100 0.137 0.000 0.912 609 G HN 0.037 nan 8.290 nan 0.000 0.479 610 L N 0.695 122.048 121.223 0.216 0.000 2.068 610 L HA 0.110 4.451 4.340 0.002 0.000 0.204 610 L C 2.744 179.683 176.870 0.114 0.000 1.076 610 L CA 2.652 57.641 54.840 0.249 0.000 0.753 610 L CB -0.844 41.344 42.059 0.216 0.000 0.910 610 L HN 0.564 nan 8.230 nan 0.000 0.439 611 T N -0.551 114.045 114.554 0.070 0.000 2.720 611 T HA -0.198 4.153 4.350 0.002 0.000 0.268 611 T C 1.760 176.485 174.700 0.043 0.000 1.037 611 T CA 2.166 64.293 62.100 0.045 0.000 1.144 611 T CB -0.649 68.237 68.868 0.030 0.000 0.864 611 T HN 0.688 nan 8.240 nan 0.000 0.444 612 T N 1.046 115.627 114.554 0.045 0.000 2.777 612 T HA -0.124 4.227 4.350 0.002 0.000 0.266 612 T C 1.959 176.678 174.700 0.030 0.000 1.040 612 T CA 1.020 63.140 62.100 0.034 0.000 1.141 612 T CB -0.496 68.385 68.868 0.023 0.000 0.868 612 T HN 0.382 nan 8.240 nan 0.000 0.444 613 Q N 0.634 120.458 119.800 0.039 0.000 2.170 613 Q HA 0.110 4.451 4.340 0.002 0.000 0.203 613 Q C 2.296 178.305 176.000 0.014 0.000 0.976 613 Q CA 1.030 56.843 55.803 0.017 0.000 0.858 613 Q CB -0.422 28.319 28.738 0.005 0.000 0.907 613 Q HN 0.528 nan 8.270 nan 0.000 0.433 614 L N 0.031 121.269 121.223 0.025 0.000 2.395 614 L HA -0.091 4.250 4.340 0.002 0.000 0.218 614 L C 1.920 178.801 176.870 0.018 0.000 1.130 614 L CA 0.329 55.181 54.840 0.020 0.000 0.826 614 L CB -0.050 42.025 42.059 0.026 0.000 0.941 614 L HN 0.261 nan 8.230 nan 0.000 0.451 615 L N -0.343 120.892 121.223 0.020 0.000 2.179 615 L HA 0.019 4.360 4.340 0.002 0.000 0.208 615 L C 1.484 178.365 176.870 0.018 0.000 1.096 615 L CA 0.865 55.717 54.840 0.020 0.000 0.779 615 L CB -0.510 41.563 42.059 0.024 0.000 0.922 615 L HN 0.475 nan 8.230 nan 0.000 0.443 616 G N 0.551 109.361 108.800 0.016 0.000 2.182 616 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 616 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 616 G C -0.073 174.839 174.900 0.020 0.000 1.042 616 G CA -0.082 45.027 45.100 0.015 0.000 0.775 616 G HN 0.200 nan 8.290 nan 0.000 0.501 617 L N -0.861 120.375 121.223 0.023 0.000 2.332 617 L HA 0.548 4.889 4.340 0.002 0.000 0.269 617 L C 1.016 177.904 176.870 0.030 0.000 1.016 617 L CA -1.255 53.603 54.840 0.030 0.000 0.809 617 L CB 1.092 43.172 42.059 0.036 0.000 1.280 617 L HN 0.008 nan 8.230 nan 0.000 0.447 618 K N 0.661 121.085 120.400 0.040 0.000 2.485 618 K HA 0.078 4.399 4.320 0.002 0.000 0.277 618 K C 0.155 176.780 176.600 0.041 0.000 0.990 618 K CA -0.060 56.251 56.287 0.041 0.000 0.994 618 K CB 0.369 32.907 32.500 0.063 0.000 0.906 618 K HN 0.672 nan 8.250 nan 0.000 0.488 619 T N -0.474 114.091 114.554 0.017 0.000 2.802 619 T HA -0.005 4.346 4.350 0.002 0.000 0.305 619 T C 1.247 176.004 174.700 0.095 0.000 1.053 619 T CA -0.575 61.543 62.100 0.030 0.000 1.058 619 T CB 1.068 69.918 68.868 -0.030 0.000 0.988 619 T HN 0.416 nan 8.240 nan 0.000 0.539 620 S N 1.020 116.828 115.700 0.180 0.000 2.368 620 S HA -0.141 4.331 4.470 0.002 0.000 0.225 620 S C 2.461 177.230 174.600 0.282 0.000 1.030 620 S CA 1.426 59.813 58.200 0.312 0.000 0.999 620 S CB -0.725 62.802 63.200 0.546 0.000 0.844 620 S HN 0.949 nan 8.310 nan 0.000 0.459 621 S N 1.276 117.058 115.700 0.138 0.000 2.402 621 S HA -0.023 4.448 4.470 0.002 0.000 0.229 621 S C 1.855 176.410 174.600 -0.075 0.000 1.021 621 S CA 0.938 59.008 58.200 -0.216 0.000 0.974 621 S CB -0.688 62.239 63.200 -0.456 0.000 0.800 621 S HN 0.288 nan 8.310 nan 0.000 0.484 622 V N 2.006 121.901 119.914 -0.031 0.000 2.358 622 V HA -0.131 3.990 4.120 0.002 0.000 0.246 622 V C 2.864 179.071 176.094 0.188 0.000 1.047 622 V CA 2.005 64.341 62.300 0.060 0.000 1.035 622 V CB -1.107 30.707 31.823 -0.015 0.000 0.658 622 V HN 0.535 nan 8.190 nan 0.000 0.452 623 S N 0.027 115.808 115.700 0.136 0.000 2.370 623 S HA -0.200 4.271 4.470 0.002 0.000 0.226 623 S C 2.260 176.939 174.600 0.132 0.000 1.033 623 S CA 1.800 60.079 58.200 0.133 0.000 1.011 623 S CB -0.295 62.977 63.200 0.121 0.000 0.852 623 S HN 0.631 nan 8.310 nan 0.000 0.457 624 S N 1.113 116.898 115.700 0.142 0.000 2.359 624 S HA -0.106 4.365 4.470 0.002 0.000 0.224 624 S C 1.538 176.217 174.600 0.131 0.000 1.035 624 S CA 1.282 59.555 58.200 0.122 0.000 1.018 624 S CB -0.506 62.755 63.200 0.101 0.000 0.876 624 S HN 0.582 nan 8.310 nan 0.000 0.448 625 F N 2.441 122.415 119.950 0.040 0.000 2.126 625 F HA -0.141 4.388 4.527 0.002 0.000 0.299 625 F C 2.115 177.962 175.800 0.077 0.000 1.096 625 F CA 1.589 59.647 58.000 0.097 0.000 1.255 625 F CB -0.418 38.705 39.000 0.205 0.000 0.997 625 F HN 0.211 nan 8.300 nan 0.000 0.479 626 E N -0.067 120.155 120.200 0.037 0.000 2.150 626 E HA -0.199 4.152 4.350 0.002 0.000 0.193 626 E C 2.123 178.653 176.600 -0.117 0.000 0.985 626 E CA 1.122 57.469 56.400 -0.089 0.000 0.814 626 E CB -0.118 29.613 29.700 0.051 0.000 0.752 626 E HN 0.462 nan 8.360 nan 0.000 0.466 627 K N 0.255 120.623 120.400 -0.054 0.000 2.057 627 K HA -0.046 4.275 4.320 0.002 0.000 0.206 627 K C 2.111 178.657 176.600 -0.090 0.000 1.050 627 K CA 1.068 57.325 56.287 -0.050 0.000 0.935 627 K CB -0.018 32.479 32.500 -0.005 0.000 0.715 627 K HN 0.102 nan 8.250 nan 0.000 0.439 628 M N 0.390 119.919 119.600 -0.117 0.000 2.213 628 M HA -0.172 4.309 4.480 0.002 0.000 0.263 628 M C 2.109 178.290 176.300 -0.199 0.000 1.062 628 M CA 1.223 56.440 55.300 -0.138 0.000 1.105 628 M CB -0.192 32.334 32.600 -0.122 0.000 1.385 628 M HN -0.053 nan 8.290 nan 0.000 0.417 629 V N 0.061 119.786 119.914 -0.315 0.000 2.307 629 V HA -0.219 3.902 4.120 0.002 0.000 0.245 629 V C 2.390 178.384 176.094 -0.166 0.000 1.045 629 V CA 1.673 63.797 62.300 -0.294 0.000 1.024 629 V CB -0.647 30.935 31.823 -0.402 0.000 0.651 629 V HN 0.400 nan 8.190 nan 0.000 0.449 630 E N 0.020 120.139 120.200 -0.134 0.000 2.085 630 E HA -0.268 4.083 4.350 0.002 0.000 0.194 630 E C 2.231 178.786 176.600 -0.076 0.000 0.994 630 E CA 1.612 57.960 56.400 -0.087 0.000 0.801 630 E CB -0.275 29.385 29.700 -0.067 0.000 0.743 630 E HN 0.772 nan 8.360 nan 0.000 0.453 631 E N 0.187 120.339 120.200 -0.079 0.000 2.085 631 E HA -0.161 4.190 4.350 0.002 0.000 0.194 631 E C 1.763 178.327 176.600 -0.061 0.000 0.994 631 E CA 1.685 58.044 56.400 -0.069 0.000 0.801 631 E CB 0.057 29.719 29.700 -0.064 0.000 0.743 631 E HN 0.096 nan 8.360 nan 0.000 0.453 632 T N 0.587 115.099 114.554 -0.070 0.000 2.821 632 T HA -0.126 4.225 4.350 0.002 0.000 0.267 632 T C 1.818 176.488 174.700 -0.049 0.000 1.046 632 T CA 1.243 63.310 62.100 -0.055 0.000 1.139 632 T CB -0.232 68.596 68.868 -0.066 0.000 0.871 632 T HN 0.207 nan 8.240 nan 0.000 0.454 633 R N 1.023 121.487 120.500 -0.059 0.000 2.073 633 R HA -0.135 4.207 4.340 0.002 0.000 0.234 633 R C 2.200 178.478 176.300 -0.037 0.000 1.134 633 R CA 1.550 57.621 56.100 -0.048 0.000 0.952 633 R CB -0.089 30.179 30.300 -0.054 0.000 0.850 633 R HN 0.166 nan 8.270 nan 0.000 0.433 634 E N 0.329 120.506 120.200 -0.040 0.000 2.110 634 E HA -0.079 4.272 4.350 0.002 0.000 0.193 634 E C 1.752 178.337 176.600 -0.026 0.000 0.988 634 E CA 1.485 57.865 56.400 -0.033 0.000 0.804 634 E CB -0.090 29.586 29.700 -0.040 0.000 0.745 634 E HN 0.193 nan 8.360 nan 0.000 0.458 635 S N -0.599 115.086 115.700 -0.025 0.000 2.660 635 S HA 0.042 4.513 4.470 0.002 0.000 0.228 635 S C 1.008 175.607 174.600 -0.002 0.000 0.966 635 S CA 0.346 58.539 58.200 -0.011 0.000 0.940 635 S CB 0.072 63.268 63.200 -0.007 0.000 0.773 635 S HN 0.125 nan 8.310 nan 0.000 0.535 636 I N -0.675 119.890 120.570 -0.008 0.000 5.139 636 I HA 0.178 4.349 4.170 0.002 0.000 0.334 636 I C 0.339 176.452 176.117 -0.006 0.000 1.217 636 I CA 0.202 61.499 61.300 -0.005 0.000 1.448 636 I CB 0.467 38.461 38.000 -0.010 0.000 1.538 636 I HN -0.125 nan 8.210 nan 0.000 0.527 637 K N 1.492 121.885 120.400 -0.012 0.000 2.171 637 K HA 0.277 4.598 4.320 0.002 0.000 0.274 637 K C 0.362 176.958 176.600 -0.008 0.000 1.110 637 K CA 0.832 57.112 56.287 -0.011 0.000 0.952 637 K CB 0.133 32.624 32.500 -0.016 0.000 1.309 637 K HN 0.387 nan 8.250 nan 0.000 0.414 638 S N 1.655 117.353 115.700 -0.003 0.000 6.155 638 S HA -0.085 4.386 4.470 0.002 0.000 0.106 638 S C 0.451 175.052 174.600 0.003 0.000 1.181 638 S CA -0.598 57.602 58.200 -0.000 0.000 1.352 638 S CB -0.287 62.915 63.200 0.004 0.000 2.017 638 S HN 0.564 nan 8.310 nan 0.000 0.611 639 Q N 0.000 119.804 119.800 0.007 0.000 2.315 639 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 639 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 639 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 639 Q HN 0.000 nan 8.270 nan 0.000 0.481