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 1hkx_1_F DATA FIRST_RESID 337 DATA SEQUENCE TIEDEDTKVR KQEIIKVTEQ LIEAISNGDF ESYTKMCDPG MTAFEPEALG DATA SEQUENCE NLVEGLDFHR FYFENLWSRN SKPVHTTILN PHIHLMGDES ACIAYIRITQ DATA SEQUENCE YLDAGGIPRT AQSEETRVWH RRDGKWQIVH FHRSGAPSV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 337 T C 0.000 174.701 174.700 0.002 0.000 1.109 337 T CA 0.000 62.102 62.100 0.002 0.000 1.349 337 T CB 0.000 68.870 68.868 0.003 0.000 0.612 338 I N 2.512 123.083 120.570 0.001 0.000 2.553 338 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 338 I C 0.639 176.757 176.117 0.001 0.000 1.128 338 I CA 0.039 61.339 61.300 0.001 0.000 2.128 338 I CB -0.319 37.680 38.000 -0.001 0.000 1.543 338 I HN 0.332 nan 8.210 nan 0.000 0.970 339 E N 4.095 124.296 120.200 0.003 0.000 2.231 339 E HA 0.199 4.549 4.350 -0.000 0.000 0.277 339 E C -0.368 176.235 176.600 0.005 0.000 0.999 339 E CA -0.341 56.061 56.400 0.004 0.000 0.827 339 E CB 0.747 30.450 29.700 0.006 0.000 1.101 339 E HN 0.282 nan 8.360 nan 0.000 0.393 340 D N 2.707 123.110 120.400 0.006 0.000 3.639 340 D HA -0.139 4.501 4.640 -0.000 0.000 0.253 340 D C -0.554 175.747 176.300 0.003 0.000 1.049 340 D CA 1.085 55.089 54.000 0.007 0.000 1.059 340 D CB -0.725 40.081 40.800 0.010 0.000 0.953 340 D HN 0.633 nan 8.370 nan 0.000 0.420 341 E N 0.126 120.327 120.200 0.001 0.000 2.601 341 E HA 0.091 4.441 4.350 -0.000 0.000 0.219 341 E C 1.183 177.780 176.600 -0.005 0.000 0.964 341 E CA 0.224 56.621 56.400 -0.004 0.000 1.050 341 E CB 0.096 29.792 29.700 -0.006 0.000 1.068 341 E HN 0.299 nan 8.360 nan 0.000 0.496 342 D N 1.375 121.776 120.400 0.001 0.000 2.269 342 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 342 D C 1.546 177.848 176.300 0.004 0.000 0.963 342 D CA 1.642 55.644 54.000 0.004 0.000 0.864 342 D CB -0.346 40.461 40.800 0.010 0.000 0.936 342 D HN 0.275 nan 8.370 nan 0.000 0.505 343 T N -1.526 113.030 114.554 0.003 0.000 2.915 343 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 343 T C 1.908 176.597 174.700 -0.017 0.000 1.071 343 T CA 1.223 63.324 62.100 0.002 0.000 1.132 343 T CB -0.138 68.733 68.868 0.005 0.000 0.878 343 T HN 0.013 nan 8.240 nan 0.000 0.479 344 K N 1.680 122.068 120.400 -0.020 0.000 2.057 344 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 344 K C 2.330 178.906 176.600 -0.039 0.000 1.050 344 K CA 1.706 57.973 56.287 -0.033 0.000 0.935 344 K CB -0.824 31.659 32.500 -0.028 0.000 0.715 344 K HN 0.458 nan 8.250 nan 0.000 0.439 345 V N -1.668 118.229 119.914 -0.028 0.000 2.719 345 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 345 V C 2.032 178.105 176.094 -0.034 0.000 1.065 345 V CA 1.086 63.368 62.300 -0.030 0.000 1.086 345 V CB -0.503 31.310 31.823 -0.016 0.000 0.700 345 V HN 0.156 nan 8.190 nan 0.000 0.467 346 R N 0.681 121.168 120.500 -0.021 0.000 2.075 346 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 346 R C 2.493 178.739 176.300 -0.089 0.000 1.126 346 R CA 1.736 57.826 56.100 -0.017 0.000 0.963 346 R CB -0.335 29.979 30.300 0.022 0.000 0.858 346 R HN 0.518 nan 8.270 nan 0.000 0.435 347 K N 0.180 120.527 120.400 -0.089 0.000 2.097 347 K HA -0.190 4.129 4.320 -0.000 0.000 0.205 347 K C 2.143 178.651 176.600 -0.153 0.000 1.050 347 K CA 1.172 57.383 56.287 -0.126 0.000 0.938 347 K CB -0.014 32.427 32.500 -0.099 0.000 0.718 347 K HN -0.017 nan 8.250 nan 0.000 0.442 348 Q N 1.700 121.427 119.800 -0.121 0.000 2.167 348 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 348 Q C 1.765 177.670 176.000 -0.159 0.000 0.970 348 Q CA 1.737 57.467 55.803 -0.122 0.000 0.855 348 Q CB -0.009 28.677 28.738 -0.085 0.000 0.911 348 Q HN 0.275 nan 8.270 nan 0.000 0.438 349 E N -0.332 119.769 120.200 -0.165 0.000 2.051 349 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 349 E C 1.485 177.841 176.600 -0.408 0.000 0.991 349 E CA 1.530 57.810 56.400 -0.201 0.000 0.799 349 E CB -0.413 29.223 29.700 -0.108 0.000 0.748 349 E HN 0.415 nan 8.360 nan 0.000 0.449 350 I N 0.746 121.009 120.570 -0.511 0.000 2.252 350 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 350 I C 2.241 178.057 176.117 -0.502 0.000 1.102 350 I CA 1.001 61.860 61.300 -0.734 0.000 1.385 350 I CB -0.385 37.253 38.000 -0.603 0.000 1.064 350 I HN 0.278 nan 8.210 nan 0.000 0.414 351 I N 0.002 120.389 120.570 -0.305 0.000 2.286 351 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 351 I C 2.478 178.463 176.117 -0.219 0.000 1.115 351 I CA 1.226 62.393 61.300 -0.221 0.000 1.392 351 I CB -0.363 37.538 38.000 -0.164 0.000 1.065 351 I HN 0.234 nan 8.210 nan 0.000 0.418 352 K N 1.075 121.338 120.400 -0.228 0.000 2.057 352 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 352 K C 2.077 178.559 176.600 -0.196 0.000 1.050 352 K CA 1.742 57.922 56.287 -0.178 0.000 0.935 352 K CB -0.001 32.412 32.500 -0.145 0.000 0.715 352 K HN 0.298 nan 8.250 nan 0.000 0.439 353 V N -1.344 118.365 119.914 -0.342 0.000 2.515 353 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 353 V C 1.862 177.860 176.094 -0.160 0.000 1.058 353 V CA 2.110 64.186 62.300 -0.373 0.000 1.064 353 V CB -1.080 30.218 31.823 -0.874 0.000 0.675 353 V HN 0.242 nan 8.190 nan 0.000 0.461 354 T N 0.277 114.749 114.554 -0.136 0.000 2.777 354 T HA -0.147 4.202 4.350 -0.000 0.000 0.266 354 T C 1.828 176.534 174.700 0.011 0.000 1.040 354 T CA 2.006 64.191 62.100 0.143 0.000 1.141 354 T CB -0.287 68.610 68.868 0.047 0.000 0.868 354 T HN 0.652 nan 8.240 nan 0.000 0.444 355 E N 0.880 121.031 120.200 -0.083 0.000 2.077 355 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 355 E C 2.524 179.115 176.600 -0.014 0.000 0.989 355 E CA 0.979 57.332 56.400 -0.079 0.000 0.800 355 E CB -0.061 29.583 29.700 -0.092 0.000 0.746 355 E HN 0.538 nan 8.360 nan 0.000 0.452 356 Q N 0.167 119.970 119.800 0.005 0.000 2.084 356 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 356 Q C 2.327 178.394 176.000 0.112 0.000 0.978 356 Q CA 1.032 56.863 55.803 0.047 0.000 0.844 356 Q CB -0.125 28.636 28.738 0.037 0.000 0.898 356 Q HN 0.213 nan 8.270 nan 0.000 0.426 357 L N 0.715 122.040 121.223 0.170 0.000 2.012 357 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 357 L C 2.023 179.006 176.870 0.188 0.000 1.073 357 L CA 1.635 56.621 54.840 0.242 0.000 0.748 357 L CB -0.276 41.975 42.059 0.320 0.000 0.891 357 L HN 0.211 nan 8.230 nan 0.000 0.431 358 I N -0.613 120.020 120.570 0.106 0.000 2.286 358 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 358 I C 2.385 178.522 176.117 0.033 0.000 1.115 358 I CA 1.451 62.779 61.300 0.046 0.000 1.392 358 I CB -0.404 37.589 38.000 -0.011 0.000 1.065 358 I HN 0.396 nan 8.210 nan 0.000 0.418 359 E N 0.915 121.141 120.200 0.044 0.000 2.077 359 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 359 E C 2.376 179.021 176.600 0.075 0.000 0.989 359 E CA 1.258 57.684 56.400 0.043 0.000 0.800 359 E CB -0.170 29.556 29.700 0.044 0.000 0.746 359 E HN 0.513 nan 8.360 nan 0.000 0.452 360 A N 1.303 124.202 122.820 0.132 0.000 1.877 360 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 360 A C 2.185 179.877 177.584 0.179 0.000 1.186 360 A CA 1.174 53.334 52.037 0.204 0.000 0.620 360 A CB -0.638 18.542 19.000 0.300 0.000 0.822 360 A HN 0.136 nan 8.150 nan 0.000 0.443 361 I N -0.874 119.760 120.570 0.106 0.000 2.142 361 I HA -0.232 3.937 4.170 -0.000 0.000 0.240 361 I C 2.796 178.762 176.117 -0.252 0.000 1.078 361 I CA 1.630 62.816 61.300 -0.191 0.000 1.343 361 I CB -0.345 37.554 38.000 -0.168 0.000 1.046 361 I HN 0.374 nan 8.210 nan 0.000 0.405 362 S N 0.811 116.447 115.700 -0.106 0.000 2.419 362 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 362 S C 1.502 176.074 174.600 -0.046 0.000 1.019 362 S CA 1.431 59.582 58.200 -0.081 0.000 0.982 362 S CB -0.279 62.901 63.200 -0.034 0.000 0.789 362 S HN 0.411 nan 8.310 nan 0.000 0.490 363 N N 0.535 119.235 118.700 -0.000 0.000 2.270 363 N HA 0.188 4.928 4.740 -0.000 0.000 0.198 363 N C 1.049 176.616 175.510 0.095 0.000 1.117 363 N CA 0.719 53.799 53.050 0.051 0.000 0.845 363 N CB 0.180 38.714 38.487 0.079 0.000 0.980 363 N HN 0.459 nan 8.380 nan 0.000 0.486 364 G N 1.481 110.291 108.800 0.017 0.000 2.258 364 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.274 364 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.274 364 G C -0.198 174.975 174.900 0.454 0.000 1.021 364 G CA 0.409 45.570 45.100 0.101 0.000 0.798 364 G HN 0.382 nan 8.290 nan 0.000 0.507 365 D N -0.492 120.157 120.400 0.415 0.000 2.517 365 D HA 0.314 4.954 4.640 -0.000 0.000 0.220 365 D C 1.168 177.824 176.300 0.594 0.000 1.158 365 D CA -1.055 53.215 54.000 0.451 0.000 0.992 365 D CB -0.505 40.465 40.800 0.284 0.000 1.058 365 D HN 0.094 nan 8.370 nan 0.000 0.516 366 F N 2.462 122.715 119.950 0.505 0.000 2.216 366 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 366 F C 1.698 177.597 175.800 0.164 0.000 1.085 366 F CA 1.281 59.399 58.000 0.197 0.000 1.326 366 F CB 0.306 39.348 39.000 0.070 0.000 1.027 366 F HN 0.273 nan 8.300 nan 0.000 0.497 367 E N -0.153 120.166 120.200 0.198 0.000 2.031 367 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 367 E C 2.454 179.058 176.600 0.006 0.000 0.994 367 E CA 1.801 58.234 56.400 0.055 0.000 0.800 367 E CB -0.649 29.123 29.700 0.121 0.000 0.752 367 E HN 0.238 nan 8.360 nan 0.000 0.447 368 S N -0.201 115.558 115.700 0.098 0.000 2.382 368 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 368 S C 1.715 176.363 174.600 0.080 0.000 1.027 368 S CA 1.117 59.375 58.200 0.096 0.000 0.991 368 S CB -0.451 62.837 63.200 0.146 0.000 0.823 368 S HN 0.324 nan 8.310 nan 0.000 0.469 369 Y N 2.942 123.218 120.300 -0.039 0.000 2.070 369 Y HA -0.266 4.283 4.550 -0.001 0.000 0.280 369 Y C 2.936 178.690 175.900 -0.243 0.000 1.148 369 Y CA 2.062 60.098 58.100 -0.106 0.000 1.125 369 Y CB -1.233 37.116 38.460 -0.185 0.000 0.975 369 Y HN 0.415 nan 8.280 nan 0.000 0.492 370 T N -1.623 112.651 114.554 -0.467 0.000 2.803 370 T HA -0.213 4.136 4.350 -0.000 0.000 0.269 370 T C 2.001 176.542 174.700 -0.265 0.000 1.052 370 T CA 1.564 63.378 62.100 -0.477 0.000 1.136 370 T CB -0.384 68.181 68.868 -0.506 0.000 0.864 370 T HN 0.150 nan 8.240 nan 0.000 0.467 371 K N 0.878 121.179 120.400 -0.166 0.000 2.147 371 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 371 K C 2.061 178.634 176.600 -0.045 0.000 1.049 371 K CA 1.206 57.450 56.287 -0.071 0.000 0.936 371 K CB -0.321 32.167 32.500 -0.021 0.000 0.722 371 K HN 0.531 nan 8.250 nan 0.000 0.446 372 M N -0.661 118.891 119.600 -0.080 0.000 2.495 372 M HA 0.011 4.491 4.480 -0.000 0.000 0.237 372 M C 0.244 176.496 176.300 -0.080 0.000 1.131 372 M CA 0.001 55.306 55.300 0.008 0.000 1.032 372 M CB 0.475 33.122 32.600 0.078 0.000 1.513 372 M HN -0.110 nan 8.290 nan 0.000 0.488 373 C N 1.103 120.264 119.300 -0.233 0.000 2.411 373 C HA 0.367 4.827 4.460 -0.000 0.000 0.330 373 C C 0.327 175.258 174.990 -0.099 0.000 1.224 373 C CA -1.539 57.338 59.018 -0.235 0.000 1.770 373 C CB 1.146 28.635 27.740 -0.419 0.000 2.297 373 C HN 0.340 nan 8.230 nan 0.000 0.507 374 D N 2.427 122.804 120.400 -0.038 0.000 2.382 374 D HA 0.112 4.752 4.640 -0.000 0.000 0.245 374 D C -1.524 174.773 176.300 -0.005 0.000 1.120 374 D CA -1.153 52.851 54.000 0.006 0.000 0.890 374 D CB 1.447 42.270 40.800 0.038 0.000 1.201 374 D HN 0.215 nan 8.370 nan 0.000 0.433 375 P HA -0.036 nan 4.420 nan 0.000 0.217 375 P C 0.839 178.152 177.300 0.022 0.000 1.148 375 P CA 1.124 64.232 63.100 0.013 0.000 0.828 375 P CB 0.177 31.885 31.700 0.014 0.000 0.783 376 G N -1.320 107.487 108.800 0.011 0.000 3.440 376 G HA2 0.136 4.096 3.960 -0.000 0.000 0.263 376 G HA3 0.136 4.096 3.960 -0.000 0.000 0.263 376 G C 0.244 175.145 174.900 0.001 0.000 1.236 376 G CA -0.354 44.747 45.100 0.002 0.000 0.927 376 G HN 0.198 nan 8.290 nan 0.000 0.530 377 M N 1.215 120.827 119.600 0.021 0.000 2.250 377 M HA 0.176 4.655 4.480 -0.000 0.000 0.337 377 M C -0.534 175.780 176.300 0.025 0.000 1.161 377 M CA 0.831 56.150 55.300 0.033 0.000 1.088 377 M CB 0.634 33.265 32.600 0.052 0.000 1.639 377 M HN 0.007 nan 8.290 nan 0.000 0.447 378 T N 3.817 118.375 114.554 0.007 0.000 2.885 378 T HA 0.861 5.210 4.350 -0.000 0.000 0.285 378 T C -1.333 173.276 174.700 -0.152 0.000 1.019 378 T CA -0.551 61.514 62.100 -0.059 0.000 1.010 378 T CB 1.511 70.324 68.868 -0.091 0.000 1.022 378 T HN 0.813 nan 8.240 nan 0.000 0.466 379 A N 2.485 125.077 122.820 -0.381 0.000 2.574 379 A HA 0.787 5.106 4.320 -0.000 0.000 0.297 379 A C -1.831 175.379 177.584 -0.623 0.000 1.062 379 A CA -0.640 50.937 52.037 -0.766 0.000 0.686 379 A CB 1.146 19.482 19.000 -1.105 0.000 1.285 379 A HN 0.787 nan 8.150 nan 0.000 0.403 380 F N 1.148 120.767 119.950 -0.551 0.000 2.477 380 F HA 0.575 5.102 4.527 -0.001 0.000 0.335 380 F C 0.336 175.987 175.800 -0.249 0.000 1.130 380 F CA -0.125 57.626 58.000 -0.416 0.000 0.948 380 F CB 1.942 40.512 39.000 -0.717 0.000 1.154 380 F HN 0.816 nan 8.300 nan 0.000 0.439 381 E N 3.830 124.092 120.200 0.104 0.000 2.388 381 E HA 0.332 4.682 4.350 -0.000 0.000 0.280 381 E C -2.839 173.828 176.600 0.111 0.000 1.019 381 E CA -2.058 54.435 56.400 0.155 0.000 0.806 381 E CB 2.091 31.943 29.700 0.254 0.000 1.246 381 E HN 0.119 nan 8.360 nan 0.000 0.443 382 P HA -0.223 nan 4.420 nan 0.000 0.216 382 P C 0.454 177.803 177.300 0.081 0.000 1.154 382 P CA 1.643 64.782 63.100 0.066 0.000 0.865 382 P CB 0.150 31.880 31.700 0.050 0.000 0.789 383 E N -0.819 119.439 120.200 0.096 0.000 2.333 383 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 383 E C 1.748 178.535 176.600 0.311 0.000 1.007 383 E CA 1.109 57.600 56.400 0.153 0.000 0.845 383 E CB -0.709 28.975 29.700 -0.026 0.000 0.766 383 E HN 0.224 nan 8.360 nan 0.000 0.507 384 A N 0.370 123.304 122.820 0.191 0.000 2.307 384 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 384 A C 0.535 178.131 177.584 0.021 0.000 1.228 384 A CA -0.241 51.813 52.037 0.028 0.000 0.857 384 A CB -0.466 18.394 19.000 -0.232 0.000 0.897 384 A HN 0.263 nan 8.150 nan 0.000 0.495 385 L N -1.708 119.551 121.223 0.060 0.000 3.739 385 L HA -0.329 4.011 4.340 -0.000 0.000 0.442 385 L C 1.280 178.152 176.870 0.003 0.000 1.241 385 L CA 0.441 55.301 54.840 0.033 0.000 0.819 385 L CB -2.270 39.814 42.059 0.041 0.000 1.679 385 L HN 0.892 nan 8.230 nan 0.000 0.889 386 G N -1.800 106.994 108.800 -0.010 0.000 2.179 386 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 386 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 386 G C 0.261 175.169 174.900 0.014 0.000 0.977 386 G CA 0.341 45.417 45.100 -0.040 0.000 0.641 386 G HN 0.518 nan 8.290 nan 0.000 0.533 387 N N -0.044 118.675 118.700 0.032 0.000 2.456 387 N HA 0.477 5.217 4.740 -0.000 0.000 0.296 387 N C -0.273 175.272 175.510 0.058 0.000 1.102 387 N CA -0.550 52.520 53.050 0.033 0.000 0.924 387 N CB 1.921 40.367 38.487 -0.068 0.000 1.186 387 N HN 0.251 nan 8.380 nan 0.000 0.492 388 L N 2.352 123.572 121.223 -0.005 0.000 2.278 388 L HA 0.271 4.611 4.340 -0.000 0.000 0.287 388 L C -0.680 175.992 176.870 -0.330 0.000 1.072 388 L CA -0.491 54.134 54.840 -0.358 0.000 0.819 388 L CB 0.582 42.342 42.059 -0.500 0.000 1.176 388 L HN 0.128 nan 8.230 nan 0.000 0.435 389 V N 5.191 124.868 119.914 -0.394 0.000 2.617 389 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 389 V C -0.021 175.933 176.094 -0.234 0.000 1.048 389 V CA -0.656 61.417 62.300 -0.378 0.000 0.964 389 V CB 1.879 33.311 31.823 -0.652 0.000 1.004 389 V HN 0.734 nan 8.190 nan 0.000 0.466 390 E N 1.545 121.659 120.200 -0.143 0.000 2.244 390 E HA 0.639 4.988 4.350 -0.000 0.000 0.266 390 E C 0.209 176.831 176.600 0.036 0.000 0.914 390 E CA 0.041 56.408 56.400 -0.054 0.000 0.794 390 E CB 2.083 31.748 29.700 -0.058 0.000 1.210 390 E HN 1.067 nan 8.360 nan 0.000 0.414 391 G N 0.527 109.377 108.800 0.083 0.000 2.855 391 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.352 391 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.352 391 G C -0.001 175.071 174.900 0.286 0.000 1.415 391 G CA -0.455 44.729 45.100 0.141 0.000 0.871 391 G HN 0.376 nan 8.290 nan 0.000 0.543 392 L N -0.071 121.338 121.223 0.310 0.000 2.554 392 L HA 0.248 4.588 4.340 -0.000 0.000 0.225 392 L C 2.227 179.393 176.870 0.494 0.000 1.104 392 L CA 1.428 56.575 54.840 0.510 0.000 0.866 392 L CB -0.085 42.186 42.059 0.353 0.000 1.047 392 L HN 0.739 nan 8.230 nan 0.000 0.468 393 D N 0.270 120.855 120.400 0.309 0.000 2.133 393 D HA -0.330 4.310 4.640 -0.000 0.000 0.195 393 D C 2.074 178.469 176.300 0.158 0.000 0.997 393 D CA 1.534 55.658 54.000 0.205 0.000 0.840 393 D CB -0.071 40.813 40.800 0.140 0.000 0.947 393 D HN 0.291 nan 8.370 nan 0.000 0.452 394 F N -0.087 119.856 119.950 -0.011 0.000 2.293 394 F HA -0.129 4.398 4.527 -0.001 0.000 0.300 394 F C 2.119 177.915 175.800 -0.007 0.000 1.086 394 F CA 1.392 59.332 58.000 -0.099 0.000 1.375 394 F CB -0.020 38.842 39.000 -0.230 0.000 1.045 394 F HN 0.157 nan 8.300 nan 0.000 0.516 395 H N -0.514 118.808 119.070 0.420 0.000 2.448 395 H HA 0.020 4.576 4.556 -0.000 0.000 0.292 395 H C 2.337 177.803 175.328 0.230 0.000 1.035 395 H CA 0.975 57.304 56.048 0.469 0.000 1.349 395 H CB -0.498 29.602 29.762 0.564 0.000 1.425 395 H HN 0.297 nan 8.280 nan 0.000 0.539 396 R N 0.796 121.280 120.500 -0.027 0.000 2.134 396 R HA -0.228 4.112 4.340 -0.000 0.000 0.248 396 R C 2.121 178.144 176.300 -0.463 0.000 1.143 396 R CA 1.811 57.438 56.100 -0.789 0.000 0.957 396 R CB -0.609 29.256 30.300 -0.726 0.000 0.867 396 R HN 0.179 nan 8.270 nan 0.000 0.441 397 F N 0.632 120.303 119.950 -0.464 0.000 2.087 397 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 397 F C 1.584 177.036 175.800 -0.579 0.000 1.100 397 F CA 1.902 59.558 58.000 -0.573 0.000 1.226 397 F CB -0.498 38.056 39.000 -0.742 0.000 0.983 397 F HN 0.098 nan 8.300 nan 0.000 0.479 398 Y N -1.658 118.548 120.300 -0.156 0.000 2.373 398 Y HA -0.120 4.430 4.550 -0.001 0.000 0.293 398 Y C 2.201 177.910 175.900 -0.318 0.000 1.129 398 Y CA 1.222 59.185 58.100 -0.228 0.000 1.226 398 Y CB -0.898 37.536 38.460 -0.042 0.000 1.000 398 Y HN 0.062 nan 8.280 nan 0.000 0.549 399 F N 0.317 120.062 119.950 -0.342 0.000 2.128 399 F HA -0.138 4.389 4.527 -0.001 0.000 0.295 399 F C 2.196 177.450 175.800 -0.910 0.000 1.100 399 F CA 1.286 59.040 58.000 -0.410 0.000 1.260 399 F CB -0.205 38.632 39.000 -0.272 0.000 1.009 399 F HN -0.005 nan 8.300 nan 0.000 0.476 400 E N -0.211 119.373 120.200 -1.027 0.000 2.274 400 E HA -0.102 4.247 4.350 -0.000 0.000 0.194 400 E C 0.030 175.738 176.600 -1.488 0.000 0.996 400 E CA 0.554 55.852 56.400 -1.838 0.000 0.840 400 E CB -0.222 28.814 29.700 -1.106 0.000 0.772 400 E HN 0.481 nan 8.360 nan 0.000 0.491 401 N N 0.521 118.615 118.700 -1.009 0.000 3.112 401 N HA 0.199 4.939 4.740 -0.000 0.000 0.270 401 N C -0.482 174.759 175.510 -0.449 0.000 1.385 401 N CA -0.020 52.580 53.050 -0.750 0.000 0.986 401 N CB 1.082 38.948 38.487 -1.035 0.000 1.261 401 N HN -0.039 nan 8.380 nan 0.000 0.495 402 L N -1.172 119.871 121.223 -0.300 0.000 5.542 402 L HA 0.084 4.424 4.340 -0.000 0.000 0.566 402 L C 0.897 177.787 176.870 0.034 0.000 0.655 402 L CA -0.024 54.737 54.840 -0.131 0.000 2.390 402 L CB -0.500 41.458 42.059 -0.169 0.000 2.032 402 L HN 0.398 nan 8.230 nan 0.000 0.577 403 W N 1.314 122.555 121.300 -0.099 0.000 2.246 403 W HA -0.469 4.191 4.660 -0.000 0.000 0.360 403 W C 1.432 177.926 176.519 -0.042 0.000 1.601 403 W CA 1.577 58.886 57.345 -0.061 0.000 1.631 403 W CB -0.782 28.642 29.460 -0.060 0.000 0.990 403 W HN 0.410 nan 8.180 nan 0.000 0.470 404 S N 0.700 116.539 115.700 0.232 0.000 3.983 404 S HA 0.282 4.752 4.470 -0.000 0.000 0.194 404 S C 0.415 175.058 174.600 0.073 0.000 1.464 404 S CA -0.299 57.966 58.200 0.108 0.000 1.021 404 S CB 0.584 63.826 63.200 0.070 0.000 1.424 404 S HN 0.148 nan 8.310 nan 0.000 0.473 405 R N 2.640 123.184 120.500 0.073 0.000 2.200 405 R HA -0.064 4.275 4.340 -0.000 0.000 0.234 405 R C 2.213 178.536 176.300 0.038 0.000 1.127 405 R CA 0.914 57.037 56.100 0.039 0.000 0.989 405 R CB -0.647 29.669 30.300 0.028 0.000 0.869 405 R HN 0.675 nan 8.270 nan 0.000 0.459 406 N N 0.571 119.296 118.700 0.040 0.000 2.334 406 N HA -0.161 4.578 4.740 -0.000 0.000 0.187 406 N C 0.419 175.948 175.510 0.032 0.000 1.016 406 N CA 1.508 54.578 53.050 0.033 0.000 0.879 406 N CB -0.073 38.430 38.487 0.025 0.000 0.965 406 N HN 0.286 nan 8.380 nan 0.000 0.438 407 S N 0.235 115.955 115.700 0.033 0.000 2.889 407 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 407 S C 0.186 174.810 174.600 0.040 0.000 0.978 407 S CA 0.052 58.271 58.200 0.032 0.000 1.010 407 S CB -0.527 62.691 63.200 0.031 0.000 0.799 407 S HN 0.453 nan 8.310 nan 0.000 0.534 408 K N -2.022 118.405 120.400 0.045 0.000 2.768 408 K HA 0.220 4.540 4.320 -0.000 0.000 0.288 408 K C -3.990 172.647 176.600 0.062 0.000 1.128 408 K CA -1.102 55.219 56.287 0.058 0.000 0.987 408 K CB -0.908 31.643 32.500 0.084 0.000 1.377 408 K HN -0.026 nan 8.250 nan 0.000 0.409 409 P HA 0.292 nan 4.420 nan 0.000 0.271 409 P C -0.754 176.601 177.300 0.093 0.000 1.218 409 P CA -0.561 62.576 63.100 0.062 0.000 0.780 409 P CB 0.724 32.451 31.700 0.045 0.000 0.901 410 V N 2.407 122.381 119.914 0.100 0.000 2.447 410 V HA 0.306 4.426 4.120 -0.000 0.000 0.292 410 V C -0.649 175.533 176.094 0.147 0.000 1.021 410 V CA -0.476 61.896 62.300 0.119 0.000 0.850 410 V CB 1.073 32.939 31.823 0.071 0.000 1.005 410 V HN 0.571 nan 8.190 nan 0.000 0.426 411 H N 2.387 121.488 119.070 0.052 0.000 2.466 411 H HA 0.750 5.305 4.556 -0.000 0.000 0.338 411 H C -0.375 174.978 175.328 0.042 0.000 1.091 411 H CA 0.072 56.142 56.048 0.036 0.000 1.207 411 H CB 1.886 31.663 29.762 0.026 0.000 1.466 411 H HN 0.656 nan 8.280 nan 0.000 0.493 412 T N 4.277 118.527 114.554 -0.507 0.000 2.856 412 T HA 0.447 4.797 4.350 -0.000 0.000 0.283 412 T C -0.732 173.693 174.700 -0.459 0.000 1.008 412 T CA -0.660 61.236 62.100 -0.341 0.000 0.997 412 T CB 1.249 70.018 68.868 -0.165 0.000 0.992 412 T HN 0.656 nan 8.240 nan 0.000 0.454 413 T N 2.822 117.243 114.554 -0.220 0.000 2.861 413 T HA 0.561 4.910 4.350 -0.000 0.000 0.287 413 T C -0.388 174.281 174.700 -0.052 0.000 1.003 413 T CA -0.520 61.500 62.100 -0.133 0.000 0.977 413 T CB 0.840 69.682 68.868 -0.044 0.000 0.996 413 T HN 0.422 nan 8.240 nan 0.000 0.448 414 I N 3.938 124.467 120.570 -0.068 0.000 2.328 414 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 414 I C -0.487 175.638 176.117 0.014 0.000 1.012 414 I CA -0.619 60.647 61.300 -0.057 0.000 1.195 414 I CB 0.861 38.709 38.000 -0.252 0.000 1.350 414 I HN 0.320 nan 8.210 nan 0.000 0.464 415 L N 5.837 127.119 121.223 0.099 0.000 2.331 415 L HA 0.411 4.751 4.340 -0.000 0.000 0.275 415 L C 0.663 177.612 176.870 0.132 0.000 1.022 415 L CA -0.821 54.074 54.840 0.090 0.000 0.812 415 L CB 1.144 43.252 42.059 0.081 0.000 1.257 415 L HN 0.631 nan 8.230 nan 0.000 0.435 416 N N 0.997 119.759 118.700 0.104 0.000 2.707 416 N HA -0.130 4.609 4.740 -0.000 0.000 0.253 416 N C -2.486 173.172 175.510 0.247 0.000 0.998 416 N CA -0.005 53.134 53.050 0.149 0.000 0.751 416 N CB -0.889 37.697 38.487 0.165 0.000 0.920 416 N HN 0.282 nan 8.380 nan 0.000 0.539 417 P HA 0.107 nan 4.420 nan 0.000 0.269 417 P C -0.745 176.597 177.300 0.070 0.000 1.209 417 P CA 0.688 63.885 63.100 0.161 0.000 0.776 417 P CB 0.423 32.139 31.700 0.026 0.000 0.876 418 H N 1.820 120.915 119.070 0.042 0.000 3.018 418 H HA 0.328 4.884 4.556 -0.000 0.000 0.334 418 H C -0.672 174.605 175.328 -0.085 0.000 0.983 418 H CA -0.454 55.563 56.048 -0.050 0.000 1.363 418 H CB 1.121 30.854 29.762 -0.048 0.000 1.668 418 H HN 0.218 nan 8.280 nan 0.000 0.513 419 I N 3.356 123.873 120.570 -0.088 0.000 2.460 419 I HA 0.175 4.344 4.170 -0.000 0.000 0.298 419 I C 0.202 176.190 176.117 -0.215 0.000 0.989 419 I CA -0.349 60.906 61.300 -0.076 0.000 1.173 419 I CB 1.119 39.076 38.000 -0.072 0.000 1.338 419 I HN 0.478 nan 8.210 nan 0.000 0.456 420 H N 6.327 125.447 119.070 0.083 0.000 2.646 420 H HA 0.484 5.040 4.556 -0.000 0.000 0.328 420 H C -0.928 174.445 175.328 0.075 0.000 0.998 420 H CA -0.557 55.539 56.048 0.080 0.000 1.225 420 H CB 1.574 31.391 29.762 0.092 0.000 1.457 420 H HN 0.329 nan 8.280 nan 0.000 0.505 421 L N 4.403 125.722 121.223 0.159 0.000 2.312 421 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 421 L C 0.214 177.176 176.870 0.154 0.000 1.070 421 L CA -0.342 54.579 54.840 0.134 0.000 0.805 421 L CB 0.824 42.938 42.059 0.091 0.000 1.174 421 L HN 0.472 nan 8.230 nan 0.000 0.434 422 M N 3.316 123.017 119.600 0.170 0.000 1.956 422 M HA 0.482 4.962 4.480 -0.000 0.000 0.256 422 M C 0.122 176.517 176.300 0.158 0.000 0.869 422 M CA -0.343 55.048 55.300 0.151 0.000 0.886 422 M CB 1.687 34.379 32.600 0.153 0.000 1.739 422 M HN 0.781 nan 8.290 nan 0.000 0.381 423 G N 0.945 109.823 108.800 0.128 0.000 2.796 423 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.571 423 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.571 423 G C -0.328 174.654 174.900 0.137 0.000 1.370 423 G CA -0.475 44.694 45.100 0.116 0.000 0.856 423 G HN 0.675 nan 8.290 nan 0.000 0.538 424 D N 0.373 120.831 120.400 0.098 0.000 2.349 424 D HA 0.059 4.699 4.640 -0.000 0.000 0.215 424 D C 1.517 177.846 176.300 0.049 0.000 1.016 424 D CA 0.966 55.020 54.000 0.089 0.000 0.870 424 D CB 0.343 41.158 40.800 0.025 0.000 0.917 424 D HN 0.492 nan 8.370 nan 0.000 0.524 425 E N -0.024 120.197 120.200 0.035 0.000 2.583 425 E HA 0.079 4.429 4.350 -0.000 0.000 0.213 425 E C 0.176 176.870 176.600 0.157 0.000 0.989 425 E CA -0.005 56.309 56.400 -0.143 0.000 0.991 425 E CB 1.060 30.615 29.700 -0.242 0.000 1.040 425 E HN -0.054 nan 8.360 nan 0.000 0.481 426 S N 0.505 116.446 115.700 0.402 0.000 2.614 426 S HA 0.741 5.211 4.470 -0.000 0.000 0.288 426 S C -1.090 173.763 174.600 0.421 0.000 1.137 426 S CA -0.358 58.138 58.200 0.493 0.000 0.992 426 S CB 1.378 64.795 63.200 0.361 0.000 1.026 426 S HN 0.116 nan 8.310 nan 0.000 0.486 427 A N 2.476 125.538 122.820 0.403 0.000 2.515 427 A HA 0.873 5.193 4.320 -0.000 0.000 0.296 427 A C -0.915 176.841 177.584 0.286 0.000 1.094 427 A CA -0.742 51.423 52.037 0.214 0.000 0.718 427 A CB 1.490 20.419 19.000 -0.117 0.000 1.307 427 A HN 1.327 nan 8.150 nan 0.000 0.408 428 C N 1.960 121.416 119.300 0.260 0.000 2.481 428 C HA 0.789 5.249 4.460 -0.000 0.000 0.324 428 C C -1.030 174.137 174.990 0.295 0.000 1.170 428 C CA -0.438 58.753 59.018 0.288 0.000 1.361 428 C CB -0.474 27.420 27.740 0.257 0.000 1.977 428 C HN 0.875 nan 8.230 nan 0.000 0.459 429 I N 5.545 126.304 120.570 0.316 0.000 2.545 429 I HA 0.768 4.937 4.170 -0.000 0.000 0.292 429 I C -0.296 175.999 176.117 0.297 0.000 1.040 429 I CA -0.124 61.362 61.300 0.309 0.000 1.068 429 I CB 1.777 39.987 38.000 0.350 0.000 1.251 429 I HN 0.889 nan 8.210 nan 0.000 0.424 430 A N 7.027 130.007 122.820 0.268 0.000 2.356 430 A HA 0.808 5.127 4.320 -0.000 0.000 0.310 430 A C -1.620 176.076 177.584 0.186 0.000 1.075 430 A CA -0.333 51.773 52.037 0.115 0.000 0.746 430 A CB 0.983 20.031 19.000 0.080 0.000 1.221 430 A HN 0.770 nan 8.150 nan 0.000 0.443 431 Y N 0.504 120.847 120.300 0.073 0.000 2.670 431 Y HA 0.745 5.294 4.550 -0.000 0.000 0.334 431 Y C -1.073 174.851 175.900 0.040 0.000 1.185 431 Y CA -1.787 56.352 58.100 0.066 0.000 1.053 431 Y CB 0.799 39.295 38.460 0.059 0.000 1.298 431 Y HN 0.399 nan 8.280 nan 0.000 0.459 432 I N 2.753 123.441 120.570 0.197 0.000 2.365 432 I HA 0.396 4.565 4.170 -0.000 0.000 0.291 432 I C -0.091 176.172 176.117 0.243 0.000 1.004 432 I CA -0.416 60.951 61.300 0.112 0.000 1.311 432 I CB 1.375 39.428 38.000 0.087 0.000 1.401 432 I HN 0.746 nan 8.210 nan 0.000 0.491 433 R N 7.180 127.784 120.500 0.173 0.000 2.246 433 R HA 0.591 4.931 4.340 -0.000 0.000 0.332 433 R C -1.191 175.171 176.300 0.104 0.000 0.974 433 R CA -0.461 55.763 56.100 0.206 0.000 0.837 433 R CB 0.854 31.292 30.300 0.230 0.000 1.145 433 R HN 0.566 nan 8.270 nan 0.000 0.467 434 I N 3.885 124.502 120.570 0.078 0.000 2.354 434 I HA 0.259 4.428 4.170 -0.000 0.000 0.292 434 I C -0.313 175.834 176.117 0.049 0.000 0.989 434 I CA -0.637 60.701 61.300 0.062 0.000 1.188 434 I CB 2.234 40.267 38.000 0.055 0.000 1.342 434 I HN 0.563 nan 8.210 nan 0.000 0.457 435 T N 5.728 120.335 114.554 0.088 0.000 2.792 435 T HA 0.360 4.710 4.350 -0.000 0.000 0.280 435 T C -0.481 174.341 174.700 0.203 0.000 0.990 435 T CA -0.670 61.502 62.100 0.120 0.000 0.960 435 T CB 1.384 70.324 68.868 0.120 0.000 0.939 435 T HN 0.469 nan 8.240 nan 0.000 0.439 436 Q N 2.668 122.573 119.800 0.175 0.000 2.347 436 Q HA 0.555 4.895 4.340 -0.000 0.000 0.262 436 Q C -1.130 174.977 176.000 0.180 0.000 0.980 436 Q CA -0.840 55.037 55.803 0.124 0.000 0.867 436 Q CB 1.358 30.166 28.738 0.117 0.000 1.242 436 Q HN 0.823 nan 8.270 nan 0.000 0.453 437 Y N -0.099 120.222 120.300 0.035 0.000 2.638 437 Y HA 0.654 5.204 4.550 -0.000 0.000 0.339 437 Y C -0.974 174.939 175.900 0.021 0.000 1.084 437 Y CA -1.238 56.877 58.100 0.026 0.000 1.068 437 Y CB 1.028 39.497 38.460 0.016 0.000 1.294 437 Y HN 0.355 nan 8.280 nan 0.000 0.480 438 L N 0.068 121.356 121.223 0.109 0.000 2.617 438 L HA 0.329 4.669 4.340 -0.000 0.000 0.193 438 L C -0.219 176.724 176.870 0.123 0.000 1.655 438 L CA -0.421 54.433 54.840 0.022 0.000 3.079 438 L CB -0.094 41.989 42.059 0.041 0.000 2.896 438 L HN 0.887 nan 8.230 nan 0.000 0.876 439 D N -0.574 119.893 120.400 0.110 0.000 4.488 439 D HA -0.264 4.375 4.640 -0.000 0.000 0.303 439 D C 0.160 176.521 176.300 0.101 0.000 2.374 439 D CA 1.031 55.104 54.000 0.121 0.000 1.117 439 D CB -0.474 40.435 40.800 0.181 0.000 1.102 439 D HN 0.950 nan 8.370 nan 0.000 1.284 440 A N -0.079 122.801 122.820 0.100 0.000 2.136 440 A HA 0.212 4.532 4.320 -0.000 0.000 0.274 440 A C 1.366 178.974 177.584 0.039 0.000 1.388 440 A CA 1.905 53.988 52.037 0.077 0.000 0.741 440 A CB -1.919 17.147 19.000 0.110 0.000 1.173 440 A HN 2.281 nan 8.150 nan 0.000 0.329 441 G N -0.418 108.401 108.800 0.031 0.000 2.246 441 G HA2 0.192 4.152 3.960 -0.000 0.000 0.273 441 G HA3 0.192 4.152 3.960 -0.000 0.000 0.273 441 G C 1.427 176.333 174.900 0.010 0.000 1.055 441 G CA 0.922 46.032 45.100 0.017 0.000 0.851 441 G HN 2.977 nan 8.290 nan 0.000 0.500 442 G N -1.219 107.591 108.800 0.017 0.000 2.243 442 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.276 442 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.276 442 G C 0.661 175.555 174.900 -0.010 0.000 0.997 442 G CA 0.948 46.054 45.100 0.010 0.000 0.693 442 G HN 1.364 nan 8.290 nan 0.000 0.529 443 I N 1.183 121.740 120.570 -0.021 0.000 2.575 443 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 443 I C -1.900 174.159 176.117 -0.097 0.000 1.085 443 I CA -2.202 59.070 61.300 -0.046 0.000 1.403 443 I CB 1.116 39.091 38.000 -0.041 0.000 1.409 443 I HN -0.150 nan 8.210 nan 0.000 0.557 444 P HA 0.275 nan 4.420 nan 0.000 0.276 444 P C -0.999 176.170 177.300 -0.218 0.000 1.243 444 P CA -0.070 62.938 63.100 -0.154 0.000 0.768 444 P CB 0.566 32.210 31.700 -0.093 0.000 0.856 445 R N 1.646 121.899 120.500 -0.412 0.000 2.837 445 R HA 0.690 5.030 4.340 -0.000 0.000 0.271 445 R C -0.723 175.321 176.300 -0.427 0.000 0.993 445 R CA -0.707 55.137 56.100 -0.428 0.000 0.931 445 R CB 2.122 32.122 30.300 -0.500 0.000 1.206 445 R HN 0.256 nan 8.270 nan 0.000 0.474 446 T N 0.785 115.241 114.554 -0.162 0.000 2.824 446 T HA 0.620 4.969 4.350 -0.000 0.000 0.282 446 T C -1.008 173.760 174.700 0.113 0.000 0.993 446 T CA -0.646 61.449 62.100 -0.007 0.000 0.967 446 T CB 1.804 70.675 68.868 0.005 0.000 0.960 446 T HN 0.655 nan 8.240 nan 0.000 0.441 447 A N 2.805 125.746 122.820 0.201 0.000 2.350 447 A HA 0.804 5.123 4.320 -0.000 0.000 0.324 447 A C -0.632 177.014 177.584 0.104 0.000 1.118 447 A CA -0.748 51.395 52.037 0.176 0.000 0.783 447 A CB 1.594 20.726 19.000 0.218 0.000 1.236 447 A HN 0.726 nan 8.150 nan 0.000 0.457 448 Q N 0.676 120.520 119.800 0.072 0.000 2.377 448 Q HA 0.698 5.038 4.340 -0.000 0.000 0.271 448 Q C -0.976 175.045 176.000 0.036 0.000 1.077 448 Q CA -0.483 55.351 55.803 0.052 0.000 0.820 448 Q CB 1.852 30.615 28.738 0.041 0.000 1.347 448 Q HN 1.079 nan 8.270 nan 0.000 0.444 449 S N 1.651 117.367 115.700 0.028 0.000 2.533 449 S HA 0.475 4.944 4.470 -0.000 0.000 0.271 449 S C -1.474 173.107 174.600 -0.030 0.000 1.143 449 S CA -1.016 57.188 58.200 0.006 0.000 0.891 449 S CB 1.652 64.862 63.200 0.016 0.000 1.105 449 S HN 0.581 nan 8.310 nan 0.000 0.468 450 E N 1.514 121.676 120.200 -0.063 0.000 2.200 450 E HA 0.514 4.864 4.350 -0.000 0.000 0.283 450 E C -0.541 175.942 176.600 -0.194 0.000 1.015 450 E CA -0.329 55.992 56.400 -0.131 0.000 0.819 450 E CB 0.941 30.569 29.700 -0.120 0.000 1.081 450 E HN 0.631 nan 8.360 nan 0.000 0.397 451 E N 1.573 121.541 120.200 -0.385 0.000 2.266 451 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 451 E C -0.842 175.497 176.600 -0.435 0.000 0.879 451 E CA -0.889 55.259 56.400 -0.420 0.000 0.762 451 E CB 2.237 31.602 29.700 -0.558 0.000 1.199 451 E HN 0.260 nan 8.360 nan 0.000 0.422 452 T N 2.501 116.960 114.554 -0.159 0.000 2.812 452 T HA 0.425 4.775 4.350 -0.000 0.000 0.282 452 T C -0.587 174.134 174.700 0.035 0.000 0.990 452 T CA -0.865 61.211 62.100 -0.041 0.000 0.960 452 T CB 0.820 69.699 68.868 0.019 0.000 0.948 452 T HN 0.140 nan 8.240 nan 0.000 0.438 453 R N 2.400 122.944 120.500 0.073 0.000 2.513 453 R HA 0.562 4.901 4.340 -0.000 0.000 0.301 453 R C -1.256 175.010 176.300 -0.057 0.000 0.968 453 R CA -0.680 55.399 56.100 -0.035 0.000 0.872 453 R CB 1.998 32.273 30.300 -0.041 0.000 1.177 453 R HN 0.389 nan 8.270 nan 0.000 0.444 454 V N 3.694 123.545 119.914 -0.106 0.000 2.347 454 V HA 0.363 4.483 4.120 -0.000 0.000 0.280 454 V C -0.630 175.436 176.094 -0.045 0.000 1.021 454 V CA -0.779 61.542 62.300 0.036 0.000 0.847 454 V CB 0.906 32.820 31.823 0.151 0.000 0.990 454 V HN 0.590 nan 8.190 nan 0.000 0.444 455 W N 3.480 124.893 121.300 0.187 0.000 2.496 455 W HA 0.573 5.233 4.660 -0.000 0.000 0.327 455 W C 0.164 176.983 176.519 0.500 0.000 1.086 455 W CA -0.351 57.158 57.345 0.274 0.000 1.222 455 W CB 0.846 30.347 29.460 0.068 0.000 1.304 455 W HN 0.528 nan 8.180 nan 0.000 0.547 456 H N 2.672 122.154 119.070 0.687 0.000 2.689 456 H HA 0.382 4.937 4.556 -0.000 0.000 0.346 456 H C -0.759 174.748 175.328 0.297 0.000 1.037 456 H CA -1.216 55.108 56.048 0.459 0.000 1.234 456 H CB 1.413 31.315 29.762 0.233 0.000 1.572 456 H HN 0.351 nan 8.280 nan 0.000 0.524 457 R N 3.691 123.846 120.500 -0.575 0.000 2.248 457 R HA 0.159 4.499 4.340 -0.000 0.000 0.328 457 R C -0.653 175.263 176.300 -0.641 0.000 1.067 457 R CA -0.255 55.302 56.100 -0.904 0.000 0.924 457 R CB 0.083 29.591 30.300 -1.321 0.000 1.013 457 R HN 0.603 nan 8.270 nan 0.000 0.454 458 R N 3.784 124.077 120.500 -0.345 0.000 2.476 458 R HA 0.176 4.516 4.340 -0.000 0.000 0.305 458 R C -0.944 175.266 176.300 -0.149 0.000 0.965 458 R CA -0.372 55.620 56.100 -0.181 0.000 0.867 458 R CB 0.886 31.175 30.300 -0.017 0.000 1.176 458 R HN 0.777 nan 8.270 nan 0.000 0.447 459 D N 3.873 124.192 120.400 -0.134 0.000 2.686 459 D HA -0.227 4.413 4.640 -0.000 0.000 0.235 459 D C 0.780 177.006 176.300 -0.122 0.000 1.160 459 D CA 1.844 55.782 54.000 -0.104 0.000 0.645 459 D CB -0.859 39.905 40.800 -0.060 0.000 1.039 459 D HN 1.079 nan 8.370 nan 0.000 0.423 460 G N -0.124 108.564 108.800 -0.186 0.000 2.490 460 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.214 460 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.214 460 G C 0.266 175.027 174.900 -0.231 0.000 1.151 460 G CA 0.523 45.512 45.100 -0.186 0.000 0.684 460 G HN 0.710 nan 8.290 nan 0.000 0.518 461 K N -0.127 120.169 120.400 -0.174 0.000 2.123 461 K HA 0.587 4.907 4.320 -0.000 0.000 0.259 461 K C -0.584 175.945 176.600 -0.119 0.000 0.960 461 K CA -1.113 55.104 56.287 -0.116 0.000 0.872 461 K CB 1.442 33.941 32.500 -0.003 0.000 1.079 461 K HN 0.225 nan 8.250 nan 0.000 0.440 462 W N 1.778 123.082 121.300 0.007 0.000 2.238 462 W HA 0.172 4.832 4.660 -0.001 0.000 0.321 462 W C 0.103 176.812 176.519 0.316 0.000 1.293 462 W CA -0.081 57.326 57.345 0.104 0.000 1.204 462 W CB 0.975 30.372 29.460 -0.106 0.000 1.167 462 W HN 0.419 nan 8.180 nan 0.000 0.553 463 Q N 2.777 122.994 119.800 0.694 0.000 2.397 463 Q HA 0.455 4.795 4.340 -0.000 0.000 0.275 463 Q C -0.725 175.468 176.000 0.323 0.000 1.090 463 Q CA -1.171 54.907 55.803 0.459 0.000 0.809 463 Q CB 2.715 31.587 28.738 0.225 0.000 1.362 463 Q HN 0.374 nan 8.270 nan 0.000 0.431 464 I N 1.802 122.311 120.570 -0.101 0.000 2.416 464 I HA -0.005 4.165 4.170 -0.000 0.000 0.288 464 I C 0.801 176.862 176.117 -0.093 0.000 1.051 464 I CA 0.095 61.171 61.300 -0.374 0.000 1.375 464 I CB 1.261 38.913 38.000 -0.580 0.000 1.407 464 I HN 0.481 nan 8.210 nan 0.000 0.516 465 V N 6.117 126.018 119.914 -0.021 0.000 3.431 465 V HA 0.094 4.214 4.120 -0.000 0.000 0.253 465 V C -0.290 175.855 176.094 0.085 0.000 1.184 465 V CA 0.677 63.002 62.300 0.042 0.000 1.104 465 V CB -0.085 31.777 31.823 0.065 0.000 0.799 465 V HN 0.880 nan 8.190 nan 0.000 0.462 466 H N -0.340 118.702 119.070 -0.046 0.000 3.094 466 H HA 0.480 5.036 4.556 -0.000 0.000 0.335 466 H C -1.440 173.924 175.328 0.059 0.000 1.254 466 H CA -0.999 55.020 56.048 -0.048 0.000 1.240 466 H CB 1.485 31.204 29.762 -0.072 0.000 1.936 466 H HN 0.120 nan 8.280 nan 0.000 0.536 467 F N 2.001 121.465 119.950 -0.810 0.000 2.631 467 F HA 0.550 5.077 4.527 -0.000 0.000 0.308 467 F C -1.818 173.672 175.800 -0.518 0.000 1.097 467 F CA -0.768 56.898 58.000 -0.557 0.000 0.952 467 F CB 1.684 40.528 39.000 -0.259 0.000 1.307 467 F HN 0.704 nan 8.300 nan 0.000 0.450 468 H N 2.553 121.568 119.070 -0.092 0.000 2.924 468 H HA 0.491 5.046 4.556 -0.000 0.000 0.333 468 H C -1.345 174.060 175.328 0.129 0.000 0.979 468 H CA -0.925 55.132 56.048 0.015 0.000 1.326 468 H CB 1.120 30.935 29.762 0.088 0.000 1.600 468 H HN 0.801 nan 8.280 nan 0.000 0.520 469 R N 3.844 124.621 120.500 0.462 0.000 2.387 469 R HA 0.296 4.636 4.340 -0.000 0.000 0.314 469 R C -1.185 175.251 176.300 0.226 0.000 0.958 469 R CA -0.415 55.847 56.100 0.271 0.000 0.846 469 R CB 1.978 32.447 30.300 0.283 0.000 1.147 469 R HN 0.542 nan 8.270 nan 0.000 0.447 470 S N 1.697 117.443 115.700 0.076 0.000 2.532 470 S HA 0.831 5.300 4.470 -0.000 0.000 0.301 470 S C 0.153 174.763 174.600 0.018 0.000 1.083 470 S CA 0.529 58.751 58.200 0.037 0.000 1.025 470 S CB 1.657 64.818 63.200 -0.066 0.000 1.056 470 S HN 0.920 nan 8.310 nan 0.000 0.494 471 G N 2.445 111.258 108.800 0.021 0.000 1.954 471 G HA2 0.396 4.355 3.960 -0.000 0.000 0.169 471 G HA3 0.396 4.355 3.960 -0.000 0.000 0.169 471 G C 0.176 175.089 174.900 0.022 0.000 1.013 471 G CA 0.487 45.597 45.100 0.016 0.000 1.258 471 G HN 1.821 nan 8.290 nan 0.000 0.442 472 A N -1.359 121.475 122.820 0.024 0.000 1.902 472 A HA 0.519 4.839 4.320 -0.000 0.000 0.171 472 A C -1.769 175.822 177.584 0.012 0.000 2.094 472 A CA 1.387 53.437 52.037 0.022 0.000 1.626 472 A CB -1.005 18.008 19.000 0.021 0.000 1.568 472 A HN 0.812 nan 8.150 nan 0.000 0.280 473 P HA 0.359 nan 4.420 nan 0.000 0.272 473 P C 0.403 177.681 177.300 -0.036 0.000 1.243 473 P CA 0.493 63.590 63.100 -0.005 0.000 0.803 473 P CB 0.403 32.116 31.700 0.022 0.000 0.974 474 S N -1.197 114.450 115.700 -0.088 0.000 2.745 474 S HA 0.853 5.323 4.470 -0.000 0.000 0.292 474 S C 0.238 174.778 174.600 -0.100 0.000 1.127 474 S CA -0.013 58.116 58.200 -0.118 0.000 1.007 474 S CB 1.006 64.094 63.200 -0.186 0.000 1.165 474 S HN 0.621 nan 8.310 nan 0.000 0.544 475 V N 0.000 119.846 119.914 -0.114 0.000 2.409 475 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556