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 2w2c_1_B DATA FIRST_RESID 340 DATA SEQUENCE DEDVKARKQE IIKVTEQLIE AINNGDFEAY TKICDPGLTA FEPEALGNLV DATA SEQUENCE EGMDFHRFYF ENALXXXXKP IHTIILNPHV HLVGDDAACI AYIRLTQYMD DATA SEQUENCE GSGMPKTMQS EETRVWHRRD GKWQNVHFHR SG 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 340 D HA 0.000 nan 4.640 nan 0.000 0.175 340 D C 0.000 176.295 176.300 -0.008 0.000 2.045 340 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 340 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 341 E N 1.286 121.481 120.200 -0.009 0.000 2.187 341 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 341 E C 1.518 178.112 176.600 -0.010 0.000 1.004 341 E CA 1.971 58.364 56.400 -0.011 0.000 0.813 341 E CB -0.935 28.759 29.700 -0.010 0.000 0.736 341 E HN 0.449 nan 8.360 nan 0.000 0.468 342 D N 0.045 120.442 120.400 -0.004 0.000 2.081 342 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 342 D C 2.063 178.364 176.300 0.001 0.000 0.986 342 D CA 1.897 55.897 54.000 0.001 0.000 0.837 342 D CB -0.513 40.291 40.800 0.007 0.000 0.985 342 D HN 0.270 nan 8.370 nan 0.000 0.448 343 V N 0.932 120.847 119.914 0.002 0.000 2.317 343 V HA -0.277 3.842 4.120 -0.000 0.000 0.251 343 V C 2.680 178.762 176.094 -0.019 0.000 1.065 343 V CA 2.229 64.528 62.300 -0.001 0.000 1.049 343 V CB -0.587 31.236 31.823 0.000 0.000 0.651 343 V HN 0.298 nan 8.190 nan 0.000 0.450 344 K N -0.202 120.183 120.400 -0.025 0.000 2.032 344 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 344 K C 2.142 178.715 176.600 -0.045 0.000 1.048 344 K CA 1.672 57.934 56.287 -0.040 0.000 0.927 344 K CB -0.312 32.166 32.500 -0.036 0.000 0.712 344 K HN 0.470 nan 8.250 nan 0.000 0.441 345 A N 1.045 123.846 122.820 -0.031 0.000 2.014 345 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 345 A C 1.946 179.511 177.584 -0.031 0.000 1.163 345 A CA 0.972 52.990 52.037 -0.031 0.000 0.652 345 A CB -0.271 18.719 19.000 -0.017 0.000 0.808 345 A HN 0.307 nan 8.150 nan 0.000 0.449 346 R N -0.020 120.470 120.500 -0.017 0.000 2.090 346 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 346 R C 2.024 178.280 176.300 -0.073 0.000 1.110 346 R CA 1.350 57.449 56.100 -0.002 0.000 0.973 346 R CB -0.229 30.094 30.300 0.037 0.000 0.869 346 R HN 0.446 nan 8.270 nan 0.000 0.440 347 K N 0.450 120.800 120.400 -0.084 0.000 2.057 347 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 347 K C 2.179 178.681 176.600 -0.164 0.000 1.049 347 K CA 0.945 57.154 56.287 -0.129 0.000 0.931 347 K CB -0.014 32.423 32.500 -0.104 0.000 0.714 347 K HN 0.070 nan 8.250 nan 0.000 0.440 348 Q N 1.029 120.752 119.800 -0.128 0.000 2.135 348 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 348 Q C 1.870 177.763 176.000 -0.177 0.000 0.981 348 Q CA 1.414 57.136 55.803 -0.135 0.000 0.856 348 Q CB -0.105 28.578 28.738 -0.092 0.000 0.902 348 Q HN 0.411 nan 8.270 nan 0.000 0.425 349 E N -0.352 119.742 120.200 -0.176 0.000 2.058 349 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 349 E C 1.815 178.146 176.600 -0.448 0.000 0.997 349 E CA 0.894 57.168 56.400 -0.210 0.000 0.801 349 E CB 0.104 29.755 29.700 -0.082 0.000 0.746 349 E HN 0.207 nan 8.360 nan 0.000 0.450 350 I N 0.827 121.053 120.570 -0.573 0.000 2.252 350 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 350 I C 2.354 178.118 176.117 -0.589 0.000 1.102 350 I CA 1.107 61.911 61.300 -0.826 0.000 1.385 350 I CB -0.943 36.635 38.000 -0.702 0.000 1.064 350 I HN 0.233 nan 8.210 nan 0.000 0.414 351 I N 0.725 121.075 120.570 -0.366 0.000 2.226 351 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 351 I C 2.829 178.786 176.117 -0.267 0.000 1.100 351 I CA 1.436 62.568 61.300 -0.280 0.000 1.374 351 I CB -0.477 37.400 38.000 -0.204 0.000 1.057 351 I HN 0.141 nan 8.210 nan 0.000 0.413 352 K N 0.515 120.761 120.400 -0.256 0.000 2.026 352 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 352 K C 2.051 178.514 176.600 -0.227 0.000 1.048 352 K CA 1.640 57.808 56.287 -0.198 0.000 0.929 352 K CB -0.884 31.524 32.500 -0.153 0.000 0.713 352 K HN 0.293 nan 8.250 nan 0.000 0.439 353 V N 1.041 120.730 119.914 -0.375 0.000 2.427 353 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 353 V C 2.364 178.306 176.094 -0.252 0.000 1.051 353 V CA 2.754 64.808 62.300 -0.410 0.000 1.048 353 V CB -0.766 30.580 31.823 -0.794 0.000 0.666 353 V HN 0.754 nan 8.190 nan 0.000 0.456 354 T N -0.282 114.115 114.554 -0.262 0.000 2.746 354 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 354 T C 1.677 176.359 174.700 -0.030 0.000 1.039 354 T CA 1.906 64.034 62.100 0.047 0.000 1.142 354 T CB -0.263 68.575 68.868 -0.050 0.000 0.866 354 T HN 0.626 nan 8.240 nan 0.000 0.444 355 E N 0.986 121.116 120.200 -0.115 0.000 2.077 355 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 355 E C 2.527 179.113 176.600 -0.022 0.000 0.989 355 E CA 1.052 57.401 56.400 -0.086 0.000 0.800 355 E CB -0.128 29.512 29.700 -0.101 0.000 0.746 355 E HN 0.576 nan 8.360 nan 0.000 0.452 356 Q N 0.168 119.961 119.800 -0.012 0.000 2.124 356 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 356 Q C 2.279 178.333 176.000 0.090 0.000 0.977 356 Q CA 0.788 56.609 55.803 0.031 0.000 0.850 356 Q CB -0.102 28.648 28.738 0.020 0.000 0.901 356 Q HN 0.183 nan 8.270 nan 0.000 0.429 357 L N 0.971 122.276 121.223 0.137 0.000 2.017 357 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 357 L C 1.964 178.947 176.870 0.188 0.000 1.073 357 L CA 1.693 56.656 54.840 0.205 0.000 0.745 357 L CB -0.468 41.758 42.059 0.278 0.000 0.894 357 L HN 0.220 nan 8.230 nan 0.000 0.432 358 I N -0.699 119.940 120.570 0.115 0.000 2.394 358 I HA -0.212 3.957 4.170 -0.000 0.000 0.251 358 I C 2.375 178.532 176.117 0.066 0.000 1.136 358 I CA 1.095 62.439 61.300 0.074 0.000 1.425 358 I CB -0.597 37.416 38.000 0.021 0.000 1.079 358 I HN 0.349 nan 8.210 nan 0.000 0.425 359 E N 1.610 121.848 120.200 0.063 0.000 2.110 359 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 359 E C 2.187 178.847 176.600 0.100 0.000 0.988 359 E CA 1.540 57.977 56.400 0.061 0.000 0.804 359 E CB -0.105 29.624 29.700 0.048 0.000 0.745 359 E HN 0.404 nan 8.360 nan 0.000 0.458 360 A N 0.558 123.468 122.820 0.150 0.000 1.883 360 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 360 A C 2.328 180.070 177.584 0.263 0.000 1.186 360 A CA 1.683 53.853 52.037 0.222 0.000 0.624 360 A CB -0.803 18.368 19.000 0.285 0.000 0.822 360 A HN 0.335 nan 8.150 nan 0.000 0.444 361 I N 0.092 120.795 120.570 0.221 0.000 2.127 361 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 361 I C 2.034 178.121 176.117 -0.049 0.000 1.075 361 I CA 1.512 62.853 61.300 0.067 0.000 1.334 361 I CB -0.559 37.431 38.000 -0.016 0.000 1.040 361 I HN 0.297 nan 8.210 nan 0.000 0.405 362 N N 0.981 119.678 118.700 -0.003 0.000 2.309 362 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 362 N C 1.395 176.909 175.510 0.007 0.000 1.018 362 N CA 0.980 54.020 53.050 -0.016 0.000 0.876 362 N CB -0.543 37.949 38.487 0.008 0.000 0.972 362 N HN 0.368 nan 8.380 nan 0.000 0.434 363 N N 0.269 119.000 118.700 0.052 0.000 2.494 363 N HA 0.017 4.756 4.740 -0.000 0.000 0.182 363 N C 0.856 176.419 175.510 0.088 0.000 1.076 363 N CA 0.760 53.852 53.050 0.070 0.000 0.908 363 N CB -0.085 38.458 38.487 0.093 0.000 0.967 363 N HN 0.296 nan 8.380 nan 0.000 0.449 364 G N 1.139 109.989 108.800 0.083 0.000 2.198 364 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 364 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 364 G C -0.555 174.588 174.900 0.406 0.000 1.042 364 G CA 0.204 45.368 45.100 0.107 0.000 0.791 364 G HN 0.374 nan 8.290 nan 0.000 0.502 365 D N -0.760 119.918 120.400 0.463 0.000 2.443 365 D HA 0.456 5.096 4.640 -0.000 0.000 0.221 365 D C 0.916 177.407 176.300 0.318 0.000 1.097 365 D CA -1.040 53.171 54.000 0.352 0.000 0.865 365 D CB 0.096 41.026 40.800 0.216 0.000 1.034 365 D HN -0.019 nan 8.370 nan 0.000 0.511 366 F N 3.068 123.013 119.950 -0.008 0.000 2.367 366 F HA -0.027 4.499 4.527 -0.000 0.000 0.298 366 F C 1.812 177.538 175.800 -0.123 0.000 1.094 366 F CA 0.835 58.602 58.000 -0.389 0.000 1.409 366 F CB 0.447 39.199 39.000 -0.414 0.000 1.064 366 F HN 0.324 nan 8.300 nan 0.000 0.528 367 E N 0.521 120.712 120.200 -0.015 0.000 2.047 367 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 367 E C 2.483 179.030 176.600 -0.087 0.000 0.987 367 E CA 1.227 57.581 56.400 -0.077 0.000 0.799 367 E CB -1.078 28.627 29.700 0.008 0.000 0.752 367 E HN 0.384 nan 8.360 nan 0.000 0.449 368 A N 0.656 123.475 122.820 -0.001 0.000 1.892 368 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 368 A C 2.236 179.826 177.584 0.010 0.000 1.188 368 A CA 1.799 53.854 52.037 0.029 0.000 0.631 368 A CB -1.028 18.027 19.000 0.092 0.000 0.822 368 A HN 0.356 nan 8.150 nan 0.000 0.447 369 Y N 0.894 121.103 120.300 -0.152 0.000 2.181 369 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 369 Y C 2.701 178.413 175.900 -0.313 0.000 1.146 369 Y CA 2.222 60.200 58.100 -0.204 0.000 1.164 369 Y CB -0.628 37.652 38.460 -0.300 0.000 0.982 369 Y HN 0.300 nan 8.280 nan 0.000 0.515 370 T N 0.205 114.492 114.554 -0.445 0.000 2.915 370 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 370 T C 1.900 176.435 174.700 -0.274 0.000 1.071 370 T CA 1.327 63.144 62.100 -0.471 0.000 1.132 370 T CB -0.147 68.404 68.868 -0.529 0.000 0.878 370 T HN 0.254 nan 8.240 nan 0.000 0.479 371 K N 0.577 120.865 120.400 -0.187 0.000 2.097 371 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 371 K C 1.850 178.410 176.600 -0.067 0.000 1.050 371 K CA 0.952 57.182 56.287 -0.095 0.000 0.938 371 K CB -0.085 32.386 32.500 -0.048 0.000 0.718 371 K HN 0.348 nan 8.250 nan 0.000 0.442 372 I N 0.330 120.846 120.570 -0.091 0.000 3.419 372 I HA -0.071 4.099 4.170 -0.000 0.000 0.286 372 I C 0.332 176.398 176.117 -0.084 0.000 1.268 372 I CA -0.187 61.111 61.300 -0.003 0.000 1.414 372 I CB 0.339 38.374 38.000 0.059 0.000 1.074 372 I HN 0.057 nan 8.210 nan 0.000 0.457 373 C N 1.328 120.477 119.300 -0.253 0.000 2.355 373 C HA 0.249 4.709 4.460 -0.000 0.000 0.332 373 C C 0.536 175.444 174.990 -0.137 0.000 1.255 373 C CA -1.059 57.792 59.018 -0.278 0.000 1.792 373 C CB 1.181 28.629 27.740 -0.487 0.000 2.300 373 C HN 0.329 nan 8.230 nan 0.000 0.515 374 D N 3.087 123.444 120.400 -0.071 0.000 2.455 374 D HA 0.030 4.670 4.640 -0.000 0.000 0.241 374 D C -1.422 174.861 176.300 -0.028 0.000 1.138 374 D CA -0.755 53.235 54.000 -0.016 0.000 0.877 374 D CB 1.233 42.046 40.800 0.021 0.000 1.187 374 D HN 0.257 nan 8.370 nan 0.000 0.451 375 P HA -0.032 nan 4.420 nan 0.000 0.220 375 P C 0.849 178.162 177.300 0.022 0.000 1.144 375 P CA 0.941 64.042 63.100 0.002 0.000 0.800 375 P CB 0.172 31.876 31.700 0.007 0.000 0.772 376 G N -0.937 107.871 108.800 0.013 0.000 3.609 376 G HA2 0.184 4.144 3.960 -0.000 0.000 0.280 376 G HA3 0.184 4.144 3.960 -0.000 0.000 0.280 376 G C 0.014 174.918 174.900 0.006 0.000 1.155 376 G CA -0.306 44.800 45.100 0.011 0.000 0.876 376 G HN 0.193 nan 8.290 nan 0.000 0.535 377 L N 2.855 124.086 121.223 0.013 0.000 2.593 377 L HA 0.298 4.638 4.340 -0.000 0.000 0.287 377 L C 0.713 177.585 176.870 0.002 0.000 1.243 377 L CA 0.455 55.300 54.840 0.009 0.000 0.890 377 L CB 0.347 42.417 42.059 0.019 0.000 1.134 377 L HN 0.144 nan 8.230 nan 0.000 0.502 378 T N 2.928 117.461 114.554 -0.036 0.000 2.918 378 T HA 0.907 5.256 4.350 -0.000 0.000 0.286 378 T C -0.423 174.061 174.700 -0.361 0.000 1.026 378 T CA -0.307 61.721 62.100 -0.121 0.000 1.031 378 T CB 1.727 70.557 68.868 -0.064 0.000 1.046 378 T HN 1.031 nan 8.240 nan 0.000 0.479 379 A N 1.640 124.125 122.820 -0.559 0.000 2.486 379 A HA 0.736 5.056 4.320 -0.000 0.000 0.300 379 A C -1.565 175.555 177.584 -0.773 0.000 1.048 379 A CA -0.839 50.603 52.037 -0.991 0.000 0.696 379 A CB 1.159 19.424 19.000 -1.225 0.000 1.278 379 A HN 0.674 nan 8.150 nan 0.000 0.405 380 F N 1.388 120.950 119.950 -0.646 0.000 2.427 380 F HA 0.591 5.118 4.527 -0.000 0.000 0.346 380 F C 0.587 176.199 175.800 -0.313 0.000 1.120 380 F CA -0.300 57.408 58.000 -0.486 0.000 1.033 380 F CB 1.776 40.327 39.000 -0.747 0.000 1.126 380 F HN 0.748 nan 8.300 nan 0.000 0.462 381 E N 3.382 123.600 120.200 0.029 0.000 2.407 381 E HA 0.414 4.764 4.350 -0.000 0.000 0.279 381 E C -2.830 173.813 176.600 0.072 0.000 1.012 381 E CA -2.069 54.395 56.400 0.106 0.000 0.800 381 E CB 1.832 31.656 29.700 0.207 0.000 1.276 381 E HN 0.095 nan 8.360 nan 0.000 0.452 382 P HA -0.151 nan 4.420 nan 0.000 0.218 382 P C 0.452 177.796 177.300 0.073 0.000 1.148 382 P CA 1.262 64.396 63.100 0.057 0.000 0.822 382 P CB 0.188 31.918 31.700 0.050 0.000 0.784 383 E N -0.377 119.882 120.200 0.099 0.000 2.274 383 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 383 E C 1.873 178.645 176.600 0.285 0.000 0.996 383 E CA 1.004 57.508 56.400 0.173 0.000 0.840 383 E CB -0.892 28.861 29.700 0.089 0.000 0.772 383 E HN 0.170 nan 8.360 nan 0.000 0.491 384 A N 0.535 123.432 122.820 0.128 0.000 2.259 384 A HA 0.102 4.422 4.320 -0.000 0.000 0.208 384 A C 0.713 178.289 177.584 -0.012 0.000 1.201 384 A CA 0.010 52.003 52.037 -0.073 0.000 0.824 384 A CB -0.565 18.188 19.000 -0.411 0.000 0.838 384 A HN 0.300 nan 8.150 nan 0.000 0.485 385 L N -2.522 118.723 121.223 0.037 0.000 3.737 385 L HA -0.333 4.007 4.340 -0.000 0.000 0.418 385 L C 1.265 178.135 176.870 0.000 0.000 1.216 385 L CA 0.436 55.291 54.840 0.026 0.000 0.915 385 L CB -2.107 39.974 42.059 0.037 0.000 1.834 385 L HN 0.918 nan 8.230 nan 0.000 0.943 386 G N -1.867 106.927 108.800 -0.011 0.000 2.175 386 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 386 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 386 G C 0.210 175.124 174.900 0.023 0.000 0.982 386 G CA 0.247 45.331 45.100 -0.026 0.000 0.641 386 G HN 0.474 nan 8.290 nan 0.000 0.527 387 N N -0.081 118.633 118.700 0.023 0.000 2.492 387 N HA 0.541 5.280 4.740 -0.000 0.000 0.289 387 N C -0.599 174.929 175.510 0.031 0.000 1.133 387 N CA -0.543 52.520 53.050 0.023 0.000 0.961 387 N CB 2.101 40.553 38.487 -0.058 0.000 1.186 387 N HN 0.201 nan 8.380 nan 0.000 0.493 388 L N 2.181 123.377 121.223 -0.046 0.000 2.265 388 L HA 0.269 4.609 4.340 -0.000 0.000 0.288 388 L C -0.256 176.420 176.870 -0.323 0.000 1.058 388 L CA -0.487 54.135 54.840 -0.363 0.000 0.809 388 L CB 0.671 42.438 42.059 -0.487 0.000 1.179 388 L HN 0.326 nan 8.230 nan 0.000 0.429 389 V N 2.026 121.697 119.914 -0.405 0.000 2.834 389 V HA 0.723 4.842 4.120 -0.000 0.000 0.313 389 V C -0.484 175.467 176.094 -0.237 0.000 1.060 389 V CA -0.740 61.342 62.300 -0.363 0.000 0.989 389 V CB 1.684 33.120 31.823 -0.644 0.000 1.041 389 V HN 0.887 nan 8.190 nan 0.000 0.459 390 E N 0.766 120.893 120.200 -0.123 0.000 2.278 390 E HA 0.588 4.938 4.350 -0.000 0.000 0.272 390 E C -0.104 176.522 176.600 0.043 0.000 0.890 390 E CA 0.277 56.651 56.400 -0.045 0.000 0.770 390 E CB 1.583 31.248 29.700 -0.058 0.000 1.212 390 E HN 1.810 nan 8.360 nan 0.000 0.415 391 G N 3.044 111.903 108.800 0.097 0.000 2.698 391 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 391 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 391 G C 0.430 175.512 174.900 0.304 0.000 1.345 391 G CA -0.068 45.124 45.100 0.153 0.000 0.871 391 G HN 0.456 nan 8.290 nan 0.000 0.540 392 M N -0.169 119.622 119.600 0.317 0.000 2.501 392 M HA 0.094 4.574 4.480 -0.000 0.000 0.261 392 M C 1.893 178.486 176.300 0.488 0.000 1.129 392 M CA 1.322 56.926 55.300 0.507 0.000 1.126 392 M CB -1.158 31.686 32.600 0.405 0.000 1.359 392 M HN 0.671 nan 8.290 nan 0.000 0.471 393 D N 0.837 121.421 120.400 0.306 0.000 2.154 393 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 393 D C 1.772 178.200 176.300 0.214 0.000 1.003 393 D CA 1.488 55.621 54.000 0.221 0.000 0.849 393 D CB -0.232 40.662 40.800 0.155 0.000 0.942 393 D HN 0.336 nan 8.370 nan 0.000 0.446 394 F N 0.535 120.508 119.950 0.039 0.000 2.134 394 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 394 F C 2.447 178.291 175.800 0.073 0.000 1.097 394 F CA 1.675 59.644 58.000 -0.052 0.000 1.264 394 F CB -0.209 38.651 39.000 -0.233 0.000 1.001 394 F HN 0.161 nan 8.300 nan 0.000 0.479 395 H N -0.312 119.032 119.070 0.457 0.000 2.470 395 H HA -0.029 4.527 4.556 -0.000 0.000 0.289 395 H C 2.343 177.858 175.328 0.311 0.000 1.033 395 H CA 1.113 57.449 56.048 0.480 0.000 1.331 395 H CB -0.560 29.582 29.762 0.634 0.000 1.414 395 H HN 0.330 nan 8.280 nan 0.000 0.545 396 R N 0.820 121.403 120.500 0.139 0.000 2.103 396 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 396 R C 2.087 178.286 176.300 -0.168 0.000 1.142 396 R CA 1.504 57.349 56.100 -0.426 0.000 0.960 396 R CB -0.538 29.544 30.300 -0.363 0.000 0.858 396 R HN 0.197 nan 8.270 nan 0.000 0.439 397 F N 0.446 120.268 119.950 -0.214 0.000 2.126 397 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 397 F C 1.524 177.130 175.800 -0.323 0.000 1.096 397 F CA 1.618 59.430 58.000 -0.313 0.000 1.255 397 F CB -0.291 38.431 39.000 -0.464 0.000 0.997 397 F HN 0.040 nan 8.300 nan 0.000 0.479 398 Y N -1.054 119.284 120.300 0.064 0.000 2.224 398 Y HA -0.216 4.334 4.550 -0.001 0.000 0.289 398 Y C 2.200 178.009 175.900 -0.151 0.000 1.146 398 Y CA 1.852 59.932 58.100 -0.033 0.000 1.182 398 Y CB -0.982 37.462 38.460 -0.026 0.000 0.983 398 Y HN 0.052 nan 8.280 nan 0.000 0.524 399 F N 0.125 120.021 119.950 -0.090 0.000 2.084 399 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 399 F C 2.279 177.964 175.800 -0.191 0.000 1.111 399 F CA 1.503 59.424 58.000 -0.131 0.000 1.224 399 F CB -0.454 38.437 39.000 -0.182 0.000 0.991 399 F HN -0.004 nan 8.300 nan 0.000 0.471 400 E N -0.158 119.981 120.200 -0.101 0.000 2.110 400 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 400 E C 1.030 177.480 176.600 -0.250 0.000 0.988 400 E CA 1.140 57.426 56.400 -0.190 0.000 0.804 400 E CB -0.161 29.374 29.700 -0.276 0.000 0.745 400 E HN 0.411 nan 8.360 nan 0.000 0.458 401 N N -0.329 118.149 118.700 -0.370 0.000 2.204 401 N HA 0.125 4.865 4.740 -0.000 0.000 0.219 401 N C -0.573 174.802 175.510 -0.225 0.000 1.151 401 N CA 0.043 52.870 53.050 -0.371 0.000 0.867 401 N CB 1.374 39.464 38.487 -0.662 0.000 1.043 401 N HN -0.068 nan 8.380 nan 0.000 0.516 402 A N 1.442 124.163 122.820 -0.165 0.000 3.015 402 A HA 0.439 4.758 4.320 -0.000 0.000 0.293 402 A C 0.422 177.951 177.584 -0.091 0.000 1.572 402 A CA -0.260 51.710 52.037 -0.112 0.000 1.274 402 A CB -0.460 18.463 19.000 -0.129 0.000 1.156 402 A HN -0.022 nan 8.150 nan 0.000 0.562 409 P HA 0.684 nan 4.420 nan 0.000 0.275 409 P C -0.433 176.922 177.300 0.091 0.000 1.228 409 P CA -0.435 62.701 63.100 0.060 0.000 0.786 409 P CB 0.999 32.725 31.700 0.044 0.000 0.927 410 I N 1.153 121.784 120.570 0.103 0.000 2.802 410 I HA 0.258 4.428 4.170 -0.000 0.000 0.298 410 I C -0.958 175.263 176.117 0.172 0.000 1.176 410 I CA -0.701 60.679 61.300 0.133 0.000 1.025 410 I CB 2.564 40.618 38.000 0.091 0.000 1.243 410 I HN 0.547 nan 8.210 nan 0.000 0.424 411 H N 2.785 121.891 119.070 0.059 0.000 2.856 411 H HA 0.537 5.093 4.556 -0.000 0.000 0.355 411 H C -1.423 173.935 175.328 0.050 0.000 1.079 411 H CA -0.080 55.993 56.048 0.042 0.000 1.240 411 H CB 1.957 31.737 29.762 0.029 0.000 1.701 411 H HN 0.464 nan 8.280 nan 0.000 0.527 412 T N 5.970 120.239 114.554 -0.475 0.000 2.855 412 T HA 0.544 4.893 4.350 -0.000 0.000 0.281 412 T C -0.244 174.213 174.700 -0.404 0.000 1.007 412 T CA -0.590 61.340 62.100 -0.283 0.000 1.009 412 T CB 0.683 69.473 68.868 -0.129 0.000 0.983 412 T HN 0.436 nan 8.240 nan 0.000 0.455 413 I N 2.734 123.201 120.570 -0.171 0.000 2.466 413 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 413 I C -0.539 175.563 176.117 -0.024 0.000 1.026 413 I CA -0.758 60.480 61.300 -0.105 0.000 1.078 413 I CB 1.893 39.884 38.000 -0.014 0.000 1.249 413 I HN 0.483 nan 8.210 nan 0.000 0.429 414 I N 6.754 127.287 120.570 -0.061 0.000 2.322 414 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 414 I C -0.633 175.494 176.117 0.016 0.000 1.060 414 I CA -0.351 60.913 61.300 -0.060 0.000 1.309 414 I CB 0.807 38.636 38.000 -0.285 0.000 1.415 414 I HN 0.295 nan 8.210 nan 0.000 0.492 415 L N 7.765 129.056 121.223 0.114 0.000 2.296 415 L HA 0.382 4.721 4.340 -0.000 0.000 0.286 415 L C 0.471 177.420 176.870 0.132 0.000 1.023 415 L CA -0.139 54.760 54.840 0.098 0.000 0.812 415 L CB 0.745 42.861 42.059 0.095 0.000 1.223 415 L HN 0.612 nan 8.230 nan 0.000 0.421 416 N N 2.392 121.148 118.700 0.094 0.000 2.740 416 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 416 N C -2.445 173.186 175.510 0.201 0.000 1.062 416 N CA 0.524 53.649 53.050 0.126 0.000 0.704 416 N CB -0.726 37.857 38.487 0.160 0.000 0.968 416 N HN 0.395 nan 8.380 nan 0.000 0.547 417 P HA 0.086 nan 4.420 nan 0.000 0.267 417 P C -0.660 176.675 177.300 0.059 0.000 1.205 417 P CA 0.614 63.806 63.100 0.154 0.000 0.765 417 P CB 0.381 32.090 31.700 0.014 0.000 0.828 418 H N 0.539 119.635 119.070 0.044 0.000 2.466 418 H HA 0.474 5.030 4.556 -0.000 0.000 0.338 418 H C -0.364 174.932 175.328 -0.053 0.000 1.091 418 H CA -0.731 55.293 56.048 -0.041 0.000 1.207 418 H CB 1.482 31.210 29.762 -0.057 0.000 1.466 418 H HN 0.037 nan 8.280 nan 0.000 0.493 419 V N 4.602 124.475 119.914 -0.068 0.000 2.487 419 V HA 0.207 4.327 4.120 -0.000 0.000 0.298 419 V C -0.304 175.703 176.094 -0.146 0.000 1.028 419 V CA -0.832 61.438 62.300 -0.049 0.000 0.860 419 V CB 1.173 32.950 31.823 -0.076 0.000 0.991 419 V HN 0.822 nan 8.190 nan 0.000 0.427 420 H N 5.087 124.203 119.070 0.078 0.000 2.467 420 H HA 0.521 5.077 4.556 -0.000 0.000 0.326 420 H C -0.702 174.664 175.328 0.063 0.000 1.094 420 H CA -0.473 55.618 56.048 0.071 0.000 1.253 420 H CB 2.071 31.883 29.762 0.083 0.000 1.439 420 H HN 0.430 nan 8.280 nan 0.000 0.479 421 L N 3.162 124.486 121.223 0.168 0.000 2.264 421 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 421 L C 0.289 177.255 176.870 0.159 0.000 1.044 421 L CA -0.684 54.243 54.840 0.144 0.000 0.807 421 L CB 1.283 43.406 42.059 0.106 0.000 1.192 421 L HN 0.328 nan 8.230 nan 0.000 0.425 422 V N 3.106 123.123 119.914 0.171 0.000 2.446 422 V HA 0.571 4.691 4.120 -0.000 0.000 0.257 422 V C 0.582 176.760 176.094 0.141 0.000 1.036 422 V CA -0.084 62.302 62.300 0.143 0.000 1.196 422 V CB 0.010 31.915 31.823 0.137 0.000 1.446 422 V HN 1.069 nan 8.190 nan 0.000 0.558 423 G N 2.830 111.706 108.800 0.127 0.000 2.707 423 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 423 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 423 G C 0.171 175.157 174.900 0.144 0.000 1.315 423 G CA -0.043 45.128 45.100 0.118 0.000 0.832 423 G HN 0.654 nan 8.290 nan 0.000 0.573 424 D N -0.726 119.739 120.400 0.108 0.000 2.178 424 D HA 0.020 4.659 4.640 -0.000 0.000 0.202 424 D C 1.062 177.420 176.300 0.096 0.000 0.974 424 D CA 1.833 55.890 54.000 0.095 0.000 0.841 424 D CB 0.068 40.894 40.800 0.044 0.000 0.953 424 D HN 0.338 nan 8.370 nan 0.000 0.478 425 D N -0.182 120.269 120.400 0.084 0.000 2.501 425 D HA 0.485 5.125 4.640 -0.000 0.000 0.226 425 D C -0.439 176.015 176.300 0.256 0.000 1.198 425 D CA -0.118 53.863 54.000 -0.031 0.000 0.830 425 D CB 0.679 41.392 40.800 -0.144 0.000 1.014 425 D HN 0.316 nan 8.370 nan 0.000 0.496 426 A N 0.276 123.367 122.820 0.452 0.000 2.455 426 A HA 0.842 5.161 4.320 -0.000 0.000 0.300 426 A C -1.011 176.830 177.584 0.428 0.000 1.040 426 A CA -0.569 51.777 52.037 0.515 0.000 0.697 426 A CB 1.799 21.003 19.000 0.340 0.000 1.265 426 A HN 0.071 nan 8.150 nan 0.000 0.407 427 A N 0.332 123.373 122.820 0.368 0.000 2.556 427 A HA 0.861 5.181 4.320 -0.000 0.000 0.294 427 A C -0.334 177.408 177.584 0.264 0.000 1.091 427 A CA -0.026 52.124 52.037 0.188 0.000 0.704 427 A CB 0.820 19.756 19.000 -0.108 0.000 1.300 427 A HN 2.536 nan 8.150 nan 0.000 0.406 428 C N 0.251 119.702 119.300 0.251 0.000 2.994 428 C HA 0.919 5.379 4.460 -0.000 0.000 0.304 428 C C -0.709 174.461 174.990 0.299 0.000 1.273 428 C CA -0.782 58.418 59.018 0.304 0.000 1.537 428 C CB 0.586 28.478 27.740 0.253 0.000 2.001 428 C HN 1.163 nan 8.230 nan 0.000 0.471 429 I N 1.939 122.712 120.570 0.338 0.000 2.619 429 I HA 0.711 4.881 4.170 -0.000 0.000 0.292 429 I C -0.500 175.837 176.117 0.367 0.000 1.100 429 I CA -0.401 61.096 61.300 0.328 0.000 1.043 429 I CB 1.926 40.121 38.000 0.325 0.000 1.239 429 I HN 1.221 nan 8.210 nan 0.000 0.420 430 A N 6.828 129.847 122.820 0.331 0.000 2.356 430 A HA 0.858 5.178 4.320 -0.000 0.000 0.310 430 A C -1.716 176.036 177.584 0.279 0.000 1.075 430 A CA -0.343 51.813 52.037 0.199 0.000 0.746 430 A CB 1.108 20.182 19.000 0.123 0.000 1.221 430 A HN 0.785 nan 8.150 nan 0.000 0.443 431 Y N 0.331 120.683 120.300 0.086 0.000 2.624 431 Y HA 0.693 5.242 4.550 -0.000 0.000 0.334 431 Y C -0.993 174.939 175.900 0.052 0.000 1.155 431 Y CA -1.732 56.413 58.100 0.075 0.000 1.046 431 Y CB 0.763 39.261 38.460 0.064 0.000 1.316 431 Y HN 0.386 nan 8.280 nan 0.000 0.457 432 I N 2.803 123.470 120.570 0.161 0.000 2.371 432 I HA 0.300 4.469 4.170 -0.000 0.000 0.290 432 I C 0.186 176.433 176.117 0.218 0.000 1.028 432 I CA -0.226 61.133 61.300 0.099 0.000 1.345 432 I CB 1.088 39.136 38.000 0.081 0.000 1.407 432 I HN 0.737 nan 8.210 nan 0.000 0.501 433 R N 7.196 127.796 120.500 0.167 0.000 2.230 433 R HA 0.452 4.792 4.340 -0.000 0.000 0.337 433 R C -1.083 175.286 176.300 0.115 0.000 1.063 433 R CA -0.488 55.739 56.100 0.213 0.000 0.935 433 R CB 0.442 30.866 30.300 0.208 0.000 1.121 433 R HN 0.589 nan 8.270 nan 0.000 0.486 434 L N 3.798 125.078 121.223 0.095 0.000 2.326 434 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 434 L C -0.144 176.770 176.870 0.073 0.000 1.092 434 L CA -0.168 54.719 54.840 0.079 0.000 0.810 434 L CB 1.852 43.953 42.059 0.070 0.000 1.153 434 L HN 0.671 nan 8.230 nan 0.000 0.439 435 T N 2.953 117.573 114.554 0.110 0.000 2.812 435 T HA 0.347 4.697 4.350 -0.000 0.000 0.282 435 T C -0.541 174.287 174.700 0.214 0.000 0.990 435 T CA -0.625 61.559 62.100 0.140 0.000 0.960 435 T CB 1.533 70.482 68.868 0.136 0.000 0.948 435 T HN 0.468 nan 8.240 nan 0.000 0.438 436 Q N 2.608 122.518 119.800 0.184 0.000 2.271 436 Q HA 0.629 4.969 4.340 -0.000 0.000 0.258 436 Q C -1.078 175.030 176.000 0.181 0.000 0.936 436 Q CA -0.868 55.012 55.803 0.129 0.000 0.909 436 Q CB 1.748 30.557 28.738 0.118 0.000 1.253 436 Q HN 0.824 nan 8.270 nan 0.000 0.440 437 Y N -1.024 119.301 120.300 0.042 0.000 2.728 437 Y HA 0.678 5.228 4.550 -0.000 0.000 0.330 437 Y C -1.321 174.593 175.900 0.023 0.000 1.234 437 Y CA -1.596 56.523 58.100 0.031 0.000 1.070 437 Y CB 1.229 39.703 38.460 0.022 0.000 1.300 437 Y HN 0.289 nan 8.280 nan 0.000 0.467 438 M N 2.648 122.365 119.600 0.195 0.000 2.364 438 M HA 0.292 4.772 4.480 -0.000 0.000 0.334 438 M C -1.239 175.186 176.300 0.209 0.000 1.107 438 M CA -0.648 54.702 55.300 0.082 0.000 0.988 438 M CB 1.434 34.075 32.600 0.069 0.000 1.673 438 M HN 0.947 nan 8.290 nan 0.000 0.441 439 D N 0.979 121.445 120.400 0.109 0.000 2.487 439 D HA 0.487 5.127 4.640 -0.000 0.000 0.262 439 D C 1.148 177.509 176.300 0.101 0.000 1.130 439 D CA -0.463 53.641 54.000 0.172 0.000 1.038 439 D CB 0.240 41.113 40.800 0.121 0.000 1.142 439 D HN 0.623 nan 8.370 nan 0.000 0.575 440 G N -0.750 108.105 108.800 0.091 0.000 2.491 440 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 440 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 440 G C 1.607 176.531 174.900 0.039 0.000 1.180 440 G CA 1.554 46.687 45.100 0.056 0.000 0.774 440 G HN 0.775 nan 8.290 nan 0.000 0.562 441 S N 0.214 115.936 115.700 0.035 0.000 2.641 441 S HA 0.344 4.814 4.470 -0.000 0.000 0.239 441 S C 1.921 176.529 174.600 0.015 0.000 0.972 441 S CA 1.221 59.433 58.200 0.021 0.000 0.954 441 S CB -0.614 62.596 63.200 0.016 0.000 0.767 441 S HN 1.759 nan 8.310 nan 0.000 0.539 442 G N -0.522 108.290 108.800 0.020 0.000 2.159 442 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.256 442 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.256 442 G C 0.112 175.013 174.900 0.002 0.000 0.977 442 G CA 0.535 45.644 45.100 0.014 0.000 0.652 442 G HN 0.412 nan 8.290 nan 0.000 0.531 443 M N 0.830 120.426 119.600 -0.008 0.000 2.578 443 M HA 0.434 4.914 4.480 -0.000 0.000 0.321 443 M C -2.462 173.793 176.300 -0.075 0.000 1.182 443 M CA -2.377 52.903 55.300 -0.033 0.000 0.965 443 M CB 1.470 34.051 32.600 -0.032 0.000 1.694 443 M HN -0.064 nan 8.290 nan 0.000 0.461 444 P HA 0.268 nan 4.420 nan 0.000 0.276 444 P C -0.765 176.397 177.300 -0.230 0.000 1.230 444 P CA -0.152 62.857 63.100 -0.151 0.000 0.776 444 P CB 0.928 32.571 31.700 -0.096 0.000 0.888 445 K N 1.206 121.341 120.400 -0.442 0.000 2.512 445 K HA 0.709 5.029 4.320 -0.000 0.000 0.263 445 K C -0.470 175.807 176.600 -0.538 0.000 0.966 445 K CA -0.633 55.351 56.287 -0.505 0.000 0.851 445 K CB 2.043 34.187 32.500 -0.594 0.000 1.395 445 K HN 0.477 nan 8.250 nan 0.000 0.440 446 T N 1.905 116.322 114.554 -0.230 0.000 2.863 446 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 446 T C -0.208 174.555 174.700 0.105 0.000 1.009 446 T CA -0.821 61.260 62.100 -0.033 0.000 0.989 446 T CB 0.849 69.720 68.868 0.004 0.000 1.004 446 T HN 0.696 nan 8.240 nan 0.000 0.455 447 M N 1.425 121.154 119.600 0.214 0.000 2.719 447 M HA 0.773 5.253 4.480 -0.000 0.000 0.291 447 M C -1.429 174.942 176.300 0.119 0.000 1.264 447 M CA -1.124 54.286 55.300 0.183 0.000 0.811 447 M CB 2.247 34.992 32.600 0.241 0.000 1.756 447 M HN 0.617 nan 8.290 nan 0.000 0.464 448 Q N 0.304 120.154 119.800 0.084 0.000 2.456 448 Q HA 0.850 5.190 4.340 -0.000 0.000 0.284 448 Q C -1.785 174.241 176.000 0.044 0.000 1.061 448 Q CA -0.849 54.991 55.803 0.062 0.000 0.799 448 Q CB 2.571 31.340 28.738 0.052 0.000 1.445 448 Q HN 0.804 nan 8.270 nan 0.000 0.411 449 S N 0.102 115.822 115.700 0.033 0.000 2.541 449 S HA 0.306 4.776 4.470 -0.000 0.000 0.271 449 S C -1.560 173.023 174.600 -0.028 0.000 1.133 449 S CA -0.789 57.417 58.200 0.010 0.000 0.876 449 S CB 1.806 65.016 63.200 0.016 0.000 1.105 449 S HN 0.610 nan 8.310 nan 0.000 0.470 450 E N 1.398 121.568 120.200 -0.050 0.000 2.259 450 E HA 0.402 4.751 4.350 -0.000 0.000 0.281 450 E C -0.594 175.906 176.600 -0.166 0.000 1.027 450 E CA -0.294 56.040 56.400 -0.111 0.000 0.838 450 E CB 1.185 30.826 29.700 -0.098 0.000 1.066 450 E HN 0.438 nan 8.360 nan 0.000 0.401 451 E N 1.662 121.651 120.200 -0.352 0.000 2.275 451 E HA 0.275 4.624 4.350 -0.000 0.000 0.270 451 E C -1.539 174.804 176.600 -0.429 0.000 0.882 451 E CA -0.503 55.641 56.400 -0.427 0.000 0.758 451 E CB 1.755 31.051 29.700 -0.674 0.000 1.195 451 E HN 0.297 nan 8.360 nan 0.000 0.419 452 T N 3.927 118.420 114.554 -0.100 0.000 2.824 452 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 452 T C -0.677 174.121 174.700 0.163 0.000 0.993 452 T CA -0.720 61.408 62.100 0.047 0.000 0.967 452 T CB 0.972 69.904 68.868 0.106 0.000 0.960 452 T HN 0.306 nan 8.240 nan 0.000 0.441 453 R N 1.798 122.426 120.500 0.213 0.000 2.575 453 R HA 0.652 4.992 4.340 -0.000 0.000 0.293 453 R C -1.352 175.009 176.300 0.102 0.000 0.983 453 R CA -0.808 55.367 56.100 0.125 0.000 0.887 453 R CB 2.292 32.655 30.300 0.105 0.000 1.184 453 R HN 0.364 nan 8.270 nan 0.000 0.445 454 V N 2.593 122.510 119.914 0.004 0.000 2.435 454 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 454 V C -0.798 175.243 176.094 -0.088 0.000 1.030 454 V CA -0.747 61.601 62.300 0.079 0.000 0.881 454 V CB 1.199 33.110 31.823 0.147 0.000 0.983 454 V HN 0.654 nan 8.190 nan 0.000 0.445 455 W N 2.660 124.068 121.300 0.180 0.000 2.736 455 W HA 0.680 5.339 4.660 -0.001 0.000 0.335 455 W C -0.330 176.478 176.519 0.482 0.000 1.059 455 W CA -0.425 57.070 57.345 0.250 0.000 1.226 455 W CB 1.531 31.010 29.460 0.031 0.000 1.416 455 W HN 0.649 nan 8.180 nan 0.000 0.505 456 H N 1.968 121.456 119.070 0.696 0.000 2.667 456 H HA 0.468 5.024 4.556 -0.000 0.000 0.353 456 H C -0.996 174.523 175.328 0.318 0.000 1.072 456 H CA -1.068 55.257 56.048 0.462 0.000 1.214 456 H CB 1.386 31.284 29.762 0.226 0.000 1.600 456 H HN 0.379 nan 8.280 nan 0.000 0.527 457 R N 4.380 124.510 120.500 -0.616 0.000 2.229 457 R HA 0.386 4.726 4.340 -0.000 0.000 0.328 457 R C -0.703 175.141 176.300 -0.760 0.000 1.009 457 R CA -0.669 54.921 56.100 -0.851 0.000 0.864 457 R CB 0.495 29.990 30.300 -1.342 0.000 1.085 457 R HN 0.722 nan 8.270 nan 0.000 0.453 458 R N 2.768 123.009 120.500 -0.432 0.000 2.599 458 R HA 0.106 4.446 4.340 -0.000 0.000 0.295 458 R C -0.697 175.492 176.300 -0.185 0.000 0.963 458 R CA -0.415 55.535 56.100 -0.250 0.000 0.883 458 R CB 1.079 31.330 30.300 -0.082 0.000 1.171 458 R HN 0.720 nan 8.270 nan 0.000 0.450 459 D N 3.780 124.092 120.400 -0.147 0.000 2.813 459 D HA -0.252 4.388 4.640 -0.000 0.000 0.218 459 D C 0.700 176.916 176.300 -0.141 0.000 1.240 459 D CA 1.542 55.471 54.000 -0.118 0.000 0.644 459 D CB -0.636 40.121 40.800 -0.072 0.000 0.966 459 D HN 1.054 nan 8.370 nan 0.000 0.398 460 G N -0.445 108.229 108.800 -0.210 0.000 2.304 460 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 460 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 460 G C 0.329 175.079 174.900 -0.251 0.000 1.014 460 G CA 0.460 45.426 45.100 -0.223 0.000 0.619 460 G HN 0.348 nan 8.290 nan 0.000 0.525 461 K N 0.292 120.576 120.400 -0.194 0.000 2.183 461 K HA 0.420 4.740 4.320 -0.000 0.000 0.274 461 K C -0.274 176.266 176.600 -0.100 0.000 1.009 461 K CA -0.893 55.332 56.287 -0.103 0.000 0.888 461 K CB 0.867 33.354 32.500 -0.022 0.000 1.078 461 K HN 0.325 nan 8.250 nan 0.000 0.459 462 W N 1.992 123.291 121.300 -0.002 0.000 2.238 462 W HA 0.147 4.807 4.660 -0.000 0.000 0.321 462 W C 0.605 177.300 176.519 0.295 0.000 1.293 462 W CA -0.099 57.297 57.345 0.085 0.000 1.204 462 W CB 0.805 30.216 29.460 -0.080 0.000 1.167 462 W HN 0.251 nan 8.180 nan 0.000 0.553 463 Q N 1.940 122.179 119.800 0.731 0.000 2.331 463 Q HA 0.143 4.482 4.340 -0.000 0.000 0.272 463 Q C -0.916 175.251 176.000 0.280 0.000 1.062 463 Q CA -0.992 55.098 55.803 0.479 0.000 0.806 463 Q CB 2.463 31.337 28.738 0.226 0.000 1.312 463 Q HN 0.507 nan 8.270 nan 0.000 0.431 464 N N 1.278 119.822 118.700 -0.259 0.000 2.430 464 N HA 0.108 4.848 4.740 -0.000 0.000 0.265 464 N C 0.749 176.106 175.510 -0.255 0.000 1.100 464 N CA -0.133 52.489 53.050 -0.713 0.000 0.961 464 N CB 0.918 38.839 38.487 -0.943 0.000 1.075 464 N HN 0.460 nan 8.380 nan 0.000 0.478 465 V N 0.903 120.737 119.914 -0.133 0.000 3.431 465 V HA 0.283 4.403 4.120 -0.000 0.000 0.253 465 V C 0.121 176.238 176.094 0.038 0.000 1.184 465 V CA 0.567 62.859 62.300 -0.013 0.000 1.104 465 V CB -0.641 31.203 31.823 0.037 0.000 0.799 465 V HN 0.783 nan 8.190 nan 0.000 0.462 466 H N 0.005 119.021 119.070 -0.091 0.000 3.068 466 H HA 0.607 5.163 4.556 -0.000 0.000 0.342 466 H C -1.494 173.869 175.328 0.058 0.000 1.284 466 H CA -0.855 55.152 56.048 -0.068 0.000 1.181 466 H CB 2.113 31.827 29.762 -0.080 0.000 1.898 466 H HN 0.315 nan 8.280 nan 0.000 0.540 467 F N 1.149 120.551 119.950 -0.914 0.000 2.668 467 F HA 0.504 5.031 4.527 -0.000 0.000 0.309 467 F C -1.945 173.582 175.800 -0.455 0.000 1.117 467 F CA -0.805 56.895 58.000 -0.499 0.000 0.951 467 F CB 1.635 40.514 39.000 -0.202 0.000 1.323 467 F HN 0.701 nan 8.300 nan 0.000 0.451 468 H N 1.804 120.921 119.070 0.078 0.000 3.108 468 H HA 0.474 5.030 4.556 -0.000 0.000 0.329 468 H C -1.405 174.039 175.328 0.193 0.000 0.978 468 H CA -0.817 55.307 56.048 0.128 0.000 1.413 468 H CB 1.104 30.994 29.762 0.214 0.000 1.670 468 H HN 0.896 nan 8.280 nan 0.000 0.512 469 R N 3.400 124.180 120.500 0.466 0.000 2.589 469 R HA 0.489 4.829 4.340 -0.000 0.000 0.293 469 R C -1.308 175.141 176.300 0.249 0.000 0.963 469 R CA -0.530 55.740 56.100 0.284 0.000 0.905 469 R CB 1.378 31.835 30.300 0.262 0.000 1.144 469 R HN 0.673 nan 8.270 nan 0.000 0.459 470 S N 1.447 117.221 115.700 0.124 0.000 2.541 470 S HA 0.595 5.065 4.470 -0.000 0.000 0.271 470 S C -0.169 174.451 174.600 0.034 0.000 1.133 470 S CA -0.867 57.381 58.200 0.081 0.000 0.876 470 S CB 1.828 65.062 63.200 0.056 0.000 1.105 470 S HN 0.738 nan 8.310 nan 0.000 0.470 471 G N 0.000 108.817 108.800 0.028 0.000 5.446 471 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 471 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 471 G CA 0.000 45.113 45.100 0.021 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925