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 2f86_1_D DATA FIRST_RESID 343 DATA SEQUENCE NDSEKAQKQD IVRVTQTLLD AISCKDFETY TRLCDTSMTC FEPEALGNLI DATA SEQUENCE EGIEFHRFYF DGNRKNQVHT TMLNPNVHII GEDAACVAYV KLTQFLDRNG DATA SEQUENCE EAHTRQSQES RVWSKKQGRW VCVHVHRST 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 343 N HA 0.000 nan 4.740 nan 0.000 0.220 343 N C 0.000 175.514 175.510 0.006 0.000 1.280 343 N CA 0.000 53.055 53.050 0.009 0.000 0.885 343 N CB 0.000 38.490 38.487 0.005 0.000 1.341 344 D N 1.179 121.581 120.400 0.005 0.000 2.315 344 D HA -0.085 4.555 4.640 0.000 0.000 0.211 344 D C 1.565 177.869 176.300 0.006 0.000 0.977 344 D CA 1.078 55.079 54.000 0.003 0.000 0.894 344 D CB 0.168 40.969 40.800 0.002 0.000 0.910 344 D HN 0.193 nan 8.370 nan 0.000 0.490 345 S N -0.074 115.634 115.700 0.012 0.000 2.406 345 S HA -0.114 4.356 4.470 0.000 0.000 0.224 345 S C 1.778 176.393 174.600 0.026 0.000 1.030 345 S CA 0.692 58.904 58.200 0.020 0.000 0.958 345 S CB 0.217 63.431 63.200 0.023 0.000 0.811 345 S HN 0.230 nan 8.310 nan 0.000 0.489 346 E N 0.701 120.915 120.200 0.022 0.000 2.112 346 E HA -0.084 4.266 4.350 0.000 0.000 0.190 346 E C 2.124 178.726 176.600 0.004 0.000 0.979 346 E CA 0.700 57.114 56.400 0.023 0.000 0.814 346 E CB -0.160 29.553 29.700 0.022 0.000 0.762 346 E HN 0.357 nan 8.360 nan 0.000 0.460 347 K N 0.333 120.731 120.400 -0.004 0.000 2.211 347 K HA -0.089 4.231 4.320 0.000 0.000 0.203 347 K C 1.659 178.246 176.600 -0.022 0.000 1.050 347 K CA 1.122 57.398 56.287 -0.017 0.000 0.945 347 K CB 0.010 32.501 32.500 -0.015 0.000 0.732 347 K HN 0.142 nan 8.250 nan 0.000 0.451 348 A N 0.571 123.386 122.820 -0.009 0.000 2.081 348 A HA -0.038 4.282 4.320 0.000 0.000 0.214 348 A C 1.970 179.550 177.584 -0.007 0.000 1.158 348 A CA 0.476 52.507 52.037 -0.010 0.000 0.724 348 A CB -0.148 18.853 19.000 0.003 0.000 0.826 348 A HN 0.425 nan 8.150 nan 0.000 0.463 349 Q N 0.026 119.832 119.800 0.009 0.000 2.137 349 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 349 Q C 1.528 177.489 176.000 -0.064 0.000 0.960 349 Q CA 1.092 56.914 55.803 0.032 0.000 0.847 349 Q CB -0.032 28.760 28.738 0.090 0.000 0.915 349 Q HN 0.608 nan 8.270 nan 0.000 0.448 350 K N -0.038 120.319 120.400 -0.071 0.000 2.442 350 K HA -0.121 4.199 4.320 0.000 0.000 0.198 350 K C 1.877 178.390 176.600 -0.145 0.000 1.042 350 K CA 0.740 56.955 56.287 -0.120 0.000 0.958 350 K CB 0.149 32.598 32.500 -0.086 0.000 0.766 350 K HN 0.290 nan 8.250 nan 0.000 0.474 351 Q N 0.328 120.060 119.800 -0.114 0.000 2.212 351 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 351 Q C 1.224 177.128 176.000 -0.160 0.000 0.950 351 Q CA 0.833 56.566 55.803 -0.116 0.000 0.863 351 Q CB 0.304 28.998 28.738 -0.072 0.000 0.944 351 Q HN 0.260 nan 8.270 nan 0.000 0.465 352 D N 0.603 120.900 120.400 -0.171 0.000 2.149 352 D HA -0.110 4.530 4.640 0.000 0.000 0.201 352 D C 1.795 177.820 176.300 -0.459 0.000 0.972 352 D CA 0.773 54.643 54.000 -0.217 0.000 0.835 352 D CB 0.126 40.879 40.800 -0.077 0.000 0.966 352 D HN 0.178 nan 8.370 nan 0.000 0.476 353 I N 0.945 121.156 120.570 -0.598 0.000 2.286 353 I HA -0.165 4.005 4.170 0.000 0.000 0.248 353 I C 2.434 178.181 176.117 -0.616 0.000 1.115 353 I CA 0.679 61.467 61.300 -0.854 0.000 1.392 353 I CB -0.964 36.613 38.000 -0.704 0.000 1.065 353 I HN -0.093 nan 8.210 nan 0.000 0.418 354 V N 0.882 120.572 119.914 -0.374 0.000 2.667 354 V HA -0.166 3.954 4.120 0.000 0.000 0.252 354 V C 2.701 178.642 176.094 -0.254 0.000 1.065 354 V CA 1.391 63.530 62.300 -0.268 0.000 1.083 354 V CB -0.702 31.009 31.823 -0.186 0.000 0.692 354 V HN 0.396 nan 8.190 nan 0.000 0.468 355 R N 0.828 121.175 120.500 -0.255 0.000 2.062 355 R HA -0.117 4.224 4.340 0.000 0.000 0.229 355 R C 2.341 178.510 176.300 -0.218 0.000 1.128 355 R CA 1.950 57.935 56.100 -0.192 0.000 0.960 355 R CB -0.293 29.919 30.300 -0.146 0.000 0.855 355 R HN 0.465 nan 8.270 nan 0.000 0.432 356 V N -0.133 119.569 119.914 -0.353 0.000 2.343 356 V HA -0.208 3.913 4.120 0.000 0.000 0.247 356 V C 2.438 178.358 176.094 -0.290 0.000 1.051 356 V CA 2.208 64.279 62.300 -0.381 0.000 1.036 356 V CB -1.722 29.672 31.823 -0.716 0.000 0.654 356 V HN 0.562 nan 8.190 nan 0.000 0.451 357 T N -1.602 112.722 114.554 -0.382 0.000 2.788 357 T HA -0.305 4.045 4.350 0.000 0.000 0.268 357 T C 1.922 176.607 174.700 -0.025 0.000 1.044 357 T CA 1.918 64.020 62.100 0.004 0.000 1.139 357 T CB -0.536 68.340 68.868 0.013 0.000 0.867 357 T HN 0.510 nan 8.240 nan 0.000 0.454 358 Q N 1.316 121.044 119.800 -0.119 0.000 2.119 358 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 358 Q C 2.355 178.342 176.000 -0.022 0.000 0.972 358 Q CA 2.017 57.764 55.803 -0.093 0.000 0.847 358 Q CB -1.089 27.585 28.738 -0.107 0.000 0.903 358 Q HN 0.579 nan 8.270 nan 0.000 0.433 359 T N 0.819 115.365 114.554 -0.013 0.000 2.821 359 T HA -0.106 4.244 4.350 0.000 0.000 0.267 359 T C 1.565 176.322 174.700 0.094 0.000 1.046 359 T CA 1.110 63.230 62.100 0.033 0.000 1.139 359 T CB -0.316 68.564 68.868 0.020 0.000 0.871 359 T HN 0.255 nan 8.240 nan 0.000 0.454 360 L N 0.970 122.274 121.223 0.135 0.000 2.083 360 L HA 0.049 4.389 4.340 0.000 0.000 0.209 360 L C 2.054 179.050 176.870 0.210 0.000 1.083 360 L CA 1.559 56.522 54.840 0.203 0.000 0.752 360 L CB -0.541 41.687 42.059 0.283 0.000 0.899 360 L HN 0.252 nan 8.230 nan 0.000 0.433 361 L N -0.853 120.457 121.223 0.144 0.000 2.201 361 L HA -0.152 4.188 4.340 0.000 0.000 0.212 361 L C 2.004 178.933 176.870 0.098 0.000 1.105 361 L CA 0.850 55.759 54.840 0.114 0.000 0.775 361 L CB -0.755 41.327 42.059 0.038 0.000 0.913 361 L HN 0.305 nan 8.230 nan 0.000 0.440 362 D N 0.335 120.790 120.400 0.092 0.000 2.137 362 D HA -0.076 4.564 4.640 0.000 0.000 0.202 362 D C 2.297 178.674 176.300 0.128 0.000 0.970 362 D CA 1.303 55.356 54.000 0.088 0.000 0.837 362 D CB -0.011 40.833 40.800 0.074 0.000 0.981 362 D HN 0.237 nan 8.370 nan 0.000 0.475 363 A N 1.221 124.149 122.820 0.179 0.000 1.917 363 A HA -0.175 4.145 4.320 0.000 0.000 0.219 363 A C 2.350 180.123 177.584 0.315 0.000 1.182 363 A CA 1.097 53.291 52.037 0.262 0.000 0.633 363 A CB -0.807 18.382 19.000 0.316 0.000 0.819 363 A HN 0.207 nan 8.150 nan 0.000 0.448 364 I N -0.779 119.959 120.570 0.279 0.000 2.315 364 I HA -0.188 3.982 4.170 0.000 0.000 0.248 364 I C 2.685 178.784 176.117 -0.030 0.000 1.117 364 I CA 1.280 62.654 61.300 0.124 0.000 1.404 364 I CB -0.398 37.690 38.000 0.147 0.000 1.071 364 I HN 0.226 nan 8.210 nan 0.000 0.419 365 S N 0.617 116.338 115.700 0.033 0.000 2.356 365 S HA -0.202 4.268 4.470 0.000 0.000 0.223 365 S C 1.896 176.499 174.600 0.005 0.000 1.032 365 S CA 1.796 60.003 58.200 0.011 0.000 1.005 365 S CB -0.300 62.924 63.200 0.041 0.000 0.867 365 S HN 0.724 nan 8.310 nan 0.000 0.449 366 C N 1.183 120.510 119.300 0.046 0.000 2.625 366 C HA 0.518 4.978 4.460 0.000 0.000 0.285 366 C C 0.455 175.483 174.990 0.063 0.000 1.279 366 C CA -0.983 58.066 59.018 0.051 0.000 1.698 366 C CB -1.642 26.143 27.740 0.076 0.000 1.821 366 C HN 0.472 nan 8.230 nan 0.000 0.600 367 K N 1.101 121.514 120.400 0.021 0.000 3.257 367 K HA -0.223 4.097 4.320 0.000 0.000 0.270 367 K C -0.594 176.257 176.600 0.418 0.000 0.984 367 K CA 1.194 57.505 56.287 0.040 0.000 0.739 367 K CB -1.314 31.136 32.500 -0.083 0.000 1.351 367 K HN 0.769 nan 8.250 nan 0.000 0.463 368 D N 0.250 120.920 120.400 0.450 0.000 2.468 368 D HA 0.108 4.748 4.640 0.000 0.000 0.218 368 D C 0.474 177.044 176.300 0.450 0.000 1.155 368 D CA -0.530 53.695 54.000 0.374 0.000 0.924 368 D CB 0.200 41.146 40.800 0.244 0.000 1.029 368 D HN 0.124 nan 8.370 nan 0.000 0.515 369 F N 2.649 122.694 119.950 0.159 0.000 2.186 369 F HA -0.070 4.457 4.527 0.000 0.000 0.299 369 F C 1.942 177.713 175.800 -0.049 0.000 1.090 369 F CA 1.000 58.864 58.000 -0.225 0.000 1.307 369 F CB 0.270 39.024 39.000 -0.409 0.000 1.019 369 F HN 0.353 nan 8.300 nan 0.000 0.489 370 E N -0.373 119.848 120.200 0.035 0.000 2.118 370 E HA -0.174 4.176 4.350 0.000 0.000 0.195 370 E C 2.254 178.818 176.600 -0.061 0.000 0.992 370 E CA 1.789 58.162 56.400 -0.045 0.000 0.804 370 E CB -0.846 28.871 29.700 0.028 0.000 0.741 370 E HN 0.330 nan 8.360 nan 0.000 0.458 371 T N 0.546 115.114 114.554 0.023 0.000 2.777 371 T HA -0.159 4.191 4.350 0.000 0.000 0.266 371 T C 1.681 176.385 174.700 0.007 0.000 1.040 371 T CA 1.184 63.307 62.100 0.039 0.000 1.141 371 T CB -0.487 68.442 68.868 0.100 0.000 0.868 371 T HN 0.223 nan 8.240 nan 0.000 0.444 372 Y N 2.198 122.421 120.300 -0.129 0.000 2.081 372 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 372 Y C 2.859 178.562 175.900 -0.328 0.000 1.163 372 Y CA 2.170 60.151 58.100 -0.198 0.000 1.135 372 Y CB -0.752 37.511 38.460 -0.328 0.000 0.970 372 Y HN 0.311 nan 8.280 nan 0.000 0.498 373 T N -1.350 112.945 114.554 -0.432 0.000 3.035 373 T HA -0.158 4.192 4.350 0.000 0.000 0.268 373 T C 1.928 176.493 174.700 -0.226 0.000 1.109 373 T CA 1.208 63.069 62.100 -0.399 0.000 1.119 373 T CB -0.453 68.134 68.868 -0.467 0.000 0.900 373 T HN 0.440 nan 8.240 nan 0.000 0.503 374 R N -0.067 120.337 120.500 -0.161 0.000 2.275 374 R HA 0.292 4.632 4.340 0.000 0.000 0.199 374 R C 1.646 177.919 176.300 -0.045 0.000 0.989 374 R CA 0.408 56.463 56.100 -0.075 0.000 1.016 374 R CB -0.056 30.223 30.300 -0.035 0.000 0.918 374 R HN 0.453 nan 8.270 nan 0.000 0.473 375 L N -0.984 120.182 121.223 -0.096 0.000 2.672 375 L HA 0.262 4.602 4.340 0.000 0.000 0.236 375 L C -0.012 176.778 176.870 -0.132 0.000 1.092 375 L CA -0.317 54.514 54.840 -0.014 0.000 0.887 375 L CB 1.121 43.213 42.059 0.054 0.000 1.168 375 L HN 0.063 nan 8.230 nan 0.000 0.502 376 C N 0.688 119.798 119.300 -0.317 0.000 2.303 376 C HA 0.323 4.783 4.460 0.000 0.000 0.326 376 C C 0.494 175.372 174.990 -0.186 0.000 1.285 376 C CA -1.230 57.576 59.018 -0.353 0.000 1.675 376 C CB 0.791 28.177 27.740 -0.590 0.000 2.289 376 C HN 0.275 nan 8.230 nan 0.000 0.512 377 D N 1.568 121.892 120.400 -0.127 0.000 2.370 377 D HA -0.004 4.636 4.640 0.000 0.000 0.235 377 D C 1.262 177.539 176.300 -0.038 0.000 1.228 377 D CA 0.611 54.575 54.000 -0.060 0.000 0.884 377 D CB 0.865 41.641 40.800 -0.040 0.000 1.201 377 D HN 0.625 nan 8.370 nan 0.000 0.456 378 T N -0.231 114.315 114.554 -0.013 0.000 3.055 378 T HA -0.068 4.282 4.350 0.000 0.000 0.265 378 T C 1.277 175.992 174.700 0.025 0.000 1.111 378 T CA 1.101 63.208 62.100 0.012 0.000 1.118 378 T CB -0.136 68.740 68.868 0.013 0.000 0.909 378 T HN 0.423 nan 8.240 nan 0.000 0.501 379 S N 0.455 116.161 115.700 0.010 0.000 2.588 379 S HA 0.367 4.837 4.470 0.000 0.000 0.245 379 S C 0.337 174.942 174.600 0.008 0.000 1.021 379 S CA -0.695 57.511 58.200 0.011 0.000 1.006 379 S CB -0.604 62.596 63.200 0.001 0.000 0.830 379 S HN 0.430 nan 8.310 nan 0.000 0.468 380 M N 2.848 122.454 119.600 0.010 0.000 2.252 380 M HA 0.139 4.619 4.480 0.000 0.000 0.348 380 M C -0.480 175.837 176.300 0.028 0.000 1.334 380 M CA 0.724 56.022 55.300 -0.003 0.000 1.071 380 M CB 0.452 33.027 32.600 -0.043 0.000 1.763 380 M HN 0.233 nan 8.290 nan 0.000 0.452 381 T N 4.236 118.810 114.554 0.034 0.000 2.918 381 T HA 0.517 4.867 4.350 0.000 0.000 0.283 381 T C -1.042 173.614 174.700 -0.074 0.000 1.001 381 T CA -0.592 61.529 62.100 0.034 0.000 1.041 381 T CB 1.155 70.122 68.868 0.165 0.000 1.028 381 T HN 0.848 nan 8.240 nan 0.000 0.511 382 C N 3.042 122.233 119.300 -0.182 0.000 2.989 382 C HA 0.592 5.052 4.460 0.000 0.000 0.397 382 C C -1.766 173.063 174.990 -0.268 0.000 1.022 382 C CA -1.099 57.785 59.018 -0.224 0.000 1.232 382 C CB -0.661 27.099 27.740 0.032 0.000 1.638 382 C HN 0.929 nan 8.230 nan 0.000 0.534 383 F N 5.205 125.035 119.950 -0.200 0.000 2.402 383 F HA 0.595 5.122 4.527 0.000 0.000 0.355 383 F C 0.444 176.149 175.800 -0.158 0.000 1.123 383 F CA -0.031 57.809 58.000 -0.268 0.000 1.021 383 F CB 1.158 39.776 39.000 -0.637 0.000 1.160 383 F HN 0.764 nan 8.300 nan 0.000 0.451 384 E N 3.962 124.246 120.200 0.139 0.000 2.407 384 E HA 0.344 4.694 4.350 0.000 0.000 0.279 384 E C -2.810 173.854 176.600 0.107 0.000 1.012 384 E CA -2.093 54.380 56.400 0.121 0.000 0.800 384 E CB 1.976 31.753 29.700 0.127 0.000 1.276 384 E HN 0.113 nan 8.360 nan 0.000 0.452 385 P HA -0.234 nan 4.420 nan 0.000 0.217 385 P C 0.406 177.779 177.300 0.122 0.000 1.158 385 P CA 1.674 64.825 63.100 0.086 0.000 0.887 385 P CB 0.113 31.855 31.700 0.070 0.000 0.792 386 E N -1.134 119.171 120.200 0.175 0.000 2.463 386 E HA -0.021 4.329 4.350 0.000 0.000 0.201 386 E C 1.445 178.256 176.600 0.351 0.000 1.045 386 E CA 0.993 57.575 56.400 0.303 0.000 0.872 386 E CB -0.660 29.307 29.700 0.445 0.000 0.797 386 E HN 0.241 nan 8.360 nan 0.000 0.538 387 A N 0.287 123.214 122.820 0.178 0.000 2.535 387 A HA 0.259 4.579 4.320 0.000 0.000 0.273 387 A C 0.077 177.680 177.584 0.032 0.000 1.267 387 A CA -0.538 51.514 52.037 0.024 0.000 0.940 387 A CB -0.513 18.373 19.000 -0.191 0.000 1.101 387 A HN 0.216 nan 8.150 nan 0.000 0.521 388 L N -1.031 120.230 121.223 0.063 0.000 3.852 388 L HA -0.307 4.033 4.340 0.000 0.000 0.543 388 L C 1.408 178.287 176.870 0.015 0.000 1.068 388 L CA 0.495 55.357 54.840 0.037 0.000 0.810 388 L CB -2.196 39.885 42.059 0.037 0.000 1.103 388 L HN 0.882 nan 8.230 nan 0.000 0.743 389 G N 0.252 109.048 108.800 -0.007 0.000 2.284 389 G HA2 -0.354 3.606 3.960 0.000 0.000 0.268 389 G HA3 -0.354 3.606 3.960 0.000 0.000 0.268 389 G C 0.553 175.478 174.900 0.042 0.000 0.980 389 G CA 0.716 45.784 45.100 -0.052 0.000 0.631 389 G HN 0.656 nan 8.290 nan 0.000 0.548 390 N N -0.025 118.723 118.700 0.079 0.000 2.524 390 N HA 0.455 5.195 4.740 0.000 0.000 0.283 390 N C -0.154 175.451 175.510 0.158 0.000 1.142 390 N CA -0.345 52.764 53.050 0.099 0.000 0.984 390 N CB 1.734 40.216 38.487 -0.009 0.000 1.155 390 N HN 0.341 nan 8.380 nan 0.000 0.467 391 L N 3.341 124.611 121.223 0.079 0.000 2.264 391 L HA 0.385 4.725 4.340 0.000 0.000 0.289 391 L C -0.565 176.154 176.870 -0.252 0.000 1.044 391 L CA -0.521 54.162 54.840 -0.260 0.000 0.807 391 L CB 0.405 42.183 42.059 -0.468 0.000 1.192 391 L HN 0.329 nan 8.230 nan 0.000 0.425 392 I N 4.183 124.570 120.570 -0.305 0.000 2.566 392 I HA 0.420 4.590 4.170 0.000 0.000 0.303 392 I C 0.028 176.039 176.117 -0.175 0.000 0.983 392 I CA -0.389 60.732 61.300 -0.300 0.000 1.235 392 I CB 1.540 39.241 38.000 -0.500 0.000 1.386 392 I HN 0.679 nan 8.210 nan 0.000 0.494 393 E N 1.812 121.945 120.200 -0.112 0.000 2.288 393 E HA 0.640 4.990 4.350 0.000 0.000 0.268 393 E C -0.242 176.367 176.600 0.015 0.000 0.885 393 E CA -0.722 55.654 56.400 -0.040 0.000 0.767 393 E CB 2.531 32.207 29.700 -0.041 0.000 1.220 393 E HN 0.858 nan 8.360 nan 0.000 0.427 394 G N 0.953 109.790 108.800 0.062 0.000 2.757 394 G HA2 -0.222 3.738 3.960 0.000 0.000 0.638 394 G HA3 -0.222 3.738 3.960 0.000 0.000 0.638 394 G C 0.176 175.209 174.900 0.221 0.000 1.344 394 G CA -0.390 44.776 45.100 0.109 0.000 0.855 394 G HN 0.549 nan 8.290 nan 0.000 0.537 395 I N 0.346 121.072 120.570 0.260 0.000 3.526 395 I HA 0.030 4.200 4.170 0.000 0.000 0.294 395 I C 2.348 178.737 176.117 0.453 0.000 1.229 395 I CA 0.359 61.934 61.300 0.459 0.000 1.408 395 I CB -0.176 38.019 38.000 0.326 0.000 1.127 395 I HN 0.554 nan 8.210 nan 0.000 0.439 396 E N 1.075 121.442 120.200 0.278 0.000 2.114 396 E HA -0.299 4.051 4.350 0.000 0.000 0.199 396 E C 1.936 178.634 176.600 0.165 0.000 1.008 396 E CA 1.645 58.168 56.400 0.206 0.000 0.810 396 E CB -0.640 29.142 29.700 0.136 0.000 0.739 396 E HN 0.458 nan 8.360 nan 0.000 0.456 397 F N 1.893 121.818 119.950 -0.042 0.000 2.095 397 F HA -0.240 4.287 4.527 0.000 0.000 0.298 397 F C 2.444 178.255 175.800 0.018 0.000 1.104 397 F CA 1.816 59.750 58.000 -0.110 0.000 1.232 397 F CB -0.155 38.690 39.000 -0.259 0.000 0.987 397 F HN 0.120 nan 8.300 nan 0.000 0.475 398 H N -0.168 119.182 119.070 0.466 0.000 2.421 398 H HA -0.134 4.422 4.556 0.000 0.000 0.298 398 H C 2.376 177.913 175.328 0.349 0.000 1.087 398 H CA 1.393 57.726 56.048 0.476 0.000 1.330 398 H CB -0.731 29.323 29.762 0.486 0.000 1.388 398 H HN 0.323 nan 8.280 nan 0.000 0.526 399 R N 0.462 121.064 120.500 0.170 0.000 2.170 399 R HA -0.177 4.163 4.340 0.000 0.000 0.242 399 R C 2.032 178.260 176.300 -0.121 0.000 1.145 399 R CA 0.852 56.746 56.100 -0.343 0.000 0.984 399 R CB -0.461 29.603 30.300 -0.393 0.000 0.869 399 R HN 0.191 nan 8.270 nan 0.000 0.455 400 F N 0.432 120.249 119.950 -0.222 0.000 2.154 400 F HA -0.248 4.279 4.527 0.000 0.000 0.301 400 F C 1.080 176.665 175.800 -0.358 0.000 1.087 400 F CA 1.606 59.382 58.000 -0.373 0.000 1.274 400 F CB -0.308 38.308 39.000 -0.641 0.000 1.009 400 F HN 0.038 nan 8.300 nan 0.000 0.485 401 Y N -2.160 118.102 120.300 -0.064 0.000 2.471 401 Y HA 0.050 4.600 4.550 0.000 0.000 0.286 401 Y C 0.966 176.650 175.900 -0.360 0.000 1.188 401 Y CA 0.034 58.006 58.100 -0.213 0.000 1.286 401 Y CB -0.649 37.713 38.460 -0.163 0.000 1.072 401 Y HN -0.029 nan 8.280 nan 0.000 0.517 402 F N -0.492 119.330 119.950 -0.214 0.000 2.639 402 F HA 0.176 4.703 4.527 0.000 0.000 0.302 402 F C -0.073 175.599 175.800 -0.214 0.000 1.097 402 F CA -0.691 57.185 58.000 -0.206 0.000 1.294 402 F CB 0.156 38.959 39.000 -0.328 0.000 1.027 402 F HN -0.100 nan 8.300 nan 0.000 0.550 403 D N 0.759 121.065 120.400 -0.158 0.000 2.313 403 D HA 0.527 5.167 4.640 0.000 0.000 0.239 403 D C 0.878 177.079 176.300 -0.165 0.000 1.142 403 D CA 0.500 54.392 54.000 -0.179 0.000 0.847 403 D CB 1.230 41.860 40.800 -0.283 0.000 1.082 403 D HN 0.350 nan 8.370 nan 0.000 0.480 404 G N 2.590 111.328 108.800 -0.103 0.000 2.297 404 G HA2 -0.198 3.762 3.960 0.000 0.000 0.209 404 G HA3 -0.198 3.762 3.960 0.000 0.000 0.209 404 G C -0.836 174.028 174.900 -0.060 0.000 1.267 404 G CA -1.034 44.011 45.100 -0.091 0.000 1.127 404 G HN 0.425 nan 8.290 nan 0.000 0.498 405 N N 2.345 121.009 118.700 -0.061 0.000 2.484 405 N HA 0.045 4.785 4.740 0.000 0.000 0.295 405 N C 1.765 177.253 175.510 -0.037 0.000 1.240 405 N CA 0.210 53.235 53.050 -0.041 0.000 1.085 405 N CB 0.334 38.796 38.487 -0.042 0.000 1.465 405 N HN 0.495 nan 8.380 nan 0.000 0.496 406 R N 2.068 122.556 120.500 -0.019 0.000 2.602 406 R HA -0.226 4.114 4.340 0.000 0.000 0.188 406 R C 0.277 176.570 176.300 -0.013 0.000 0.919 406 R CA 1.561 57.657 56.100 -0.006 0.000 0.669 406 R CB -0.748 29.562 30.300 0.016 0.000 0.785 406 R HN 0.477 nan 8.270 nan 0.000 0.392 407 K N 2.490 122.892 120.400 0.004 0.000 2.268 407 K HA 0.164 4.484 4.320 0.000 0.000 0.276 407 K C 0.257 176.863 176.600 0.010 0.000 1.080 407 K CA -0.163 56.130 56.287 0.011 0.000 0.910 407 K CB 0.687 33.205 32.500 0.029 0.000 1.163 407 K HN 0.242 nan 8.250 nan 0.000 0.465 408 N N 3.445 122.147 118.700 0.003 0.000 2.471 408 N HA -0.074 4.666 4.740 0.000 0.000 0.205 408 N C -0.610 174.921 175.510 0.035 0.000 1.251 408 N CA 0.323 53.377 53.050 0.006 0.000 0.843 408 N CB 0.215 38.691 38.487 -0.017 0.000 1.044 408 N HN 0.612 nan 8.380 nan 0.000 0.461 409 Q N -1.647 118.180 119.800 0.045 0.000 2.493 409 Q HA -0.120 4.220 4.340 0.000 0.000 0.278 409 Q C -1.062 174.998 176.000 0.101 0.000 1.198 409 Q CA 0.262 56.101 55.803 0.060 0.000 0.880 409 Q CB -2.018 26.751 28.738 0.052 0.000 1.260 409 Q HN 0.071 nan 8.270 nan 0.000 0.470 410 V N 0.512 120.493 119.914 0.112 0.000 2.555 410 V HA 0.535 4.655 4.120 0.000 0.000 0.302 410 V C -0.429 175.776 176.094 0.184 0.000 1.038 410 V CA -0.783 61.614 62.300 0.161 0.000 0.887 410 V CB 1.797 33.702 31.823 0.136 0.000 0.991 410 V HN 0.320 nan 8.190 nan 0.000 0.434 411 H N 2.458 121.576 119.070 0.080 0.000 2.646 411 H HA 0.622 5.178 4.556 0.000 0.000 0.328 411 H C -0.078 175.288 175.328 0.064 0.000 0.998 411 H CA -0.229 55.853 56.048 0.056 0.000 1.225 411 H CB 1.377 31.162 29.762 0.037 0.000 1.457 411 H HN 0.809 nan 8.280 nan 0.000 0.505 412 T N 2.191 116.551 114.554 -0.323 0.000 2.867 412 T HA 0.593 4.943 4.350 0.000 0.000 0.282 412 T C -0.314 174.135 174.700 -0.417 0.000 1.000 412 T CA -0.810 61.141 62.100 -0.249 0.000 1.042 412 T CB 1.470 70.289 68.868 -0.082 0.000 0.973 412 T HN 0.526 nan 8.240 nan 0.000 0.465 413 T N 3.728 118.139 114.554 -0.238 0.000 2.848 413 T HA 0.481 4.831 4.350 0.000 0.000 0.285 413 T C -0.460 174.191 174.700 -0.082 0.000 0.995 413 T CA -0.736 61.257 62.100 -0.177 0.000 0.970 413 T CB 1.405 70.209 68.868 -0.107 0.000 0.976 413 T HN 0.833 nan 8.240 nan 0.000 0.441 414 M N 5.185 124.720 119.600 -0.110 0.000 2.063 414 M HA 0.443 4.923 4.480 0.000 0.000 0.348 414 M C -1.217 175.039 176.300 -0.072 0.000 1.180 414 M CA -0.560 54.653 55.300 -0.145 0.000 1.059 414 M CB -0.016 32.369 32.600 -0.359 0.000 1.544 414 M HN 0.519 nan 8.290 nan 0.000 0.447 415 L N 4.131 125.365 121.223 0.019 0.000 2.439 415 L HA 0.294 4.634 4.340 0.000 0.000 0.259 415 L C 0.888 177.785 176.870 0.044 0.000 1.129 415 L CA -0.857 54.000 54.840 0.029 0.000 0.803 415 L CB 0.377 42.465 42.059 0.049 0.000 1.161 415 L HN 0.729 nan 8.230 nan 0.000 0.462 416 N N 1.406 120.121 118.700 0.024 0.000 3.046 416 N HA -0.144 4.596 4.740 0.000 0.000 0.301 416 N C -2.268 173.270 175.510 0.048 0.000 1.069 416 N CA 0.070 53.133 53.050 0.022 0.000 0.855 416 N CB -1.090 37.410 38.487 0.021 0.000 0.940 416 N HN 0.359 nan 8.380 nan 0.000 0.623 417 P HA 0.017 nan 4.420 nan 0.000 0.266 417 P C 0.157 177.480 177.300 0.038 0.000 1.195 417 P CA 0.213 63.357 63.100 0.074 0.000 0.768 417 P CB 0.559 32.244 31.700 -0.025 0.000 0.838 418 N N 2.518 121.254 118.700 0.059 0.000 2.442 418 N HA 0.270 5.010 4.740 0.000 0.000 0.274 418 N C -1.533 173.950 175.510 -0.045 0.000 1.002 418 N CA -0.332 52.703 53.050 -0.024 0.000 0.910 418 N CB 1.144 39.616 38.487 -0.024 0.000 1.244 418 N HN -0.029 nan 8.380 nan 0.000 0.492 419 V N 3.883 123.727 119.914 -0.117 0.000 2.483 419 V HA 0.372 4.492 4.120 0.000 0.000 0.295 419 V C -0.255 175.719 176.094 -0.201 0.000 1.035 419 V CA -0.661 61.578 62.300 -0.101 0.000 0.896 419 V CB 1.537 33.298 31.823 -0.103 0.000 0.986 419 V HN 0.599 nan 8.190 nan 0.000 0.447 420 H N 4.151 123.232 119.070 0.017 0.000 2.539 420 H HA 0.487 5.043 4.556 0.000 0.000 0.332 420 H C -0.938 174.410 175.328 0.032 0.000 1.031 420 H CA -0.531 55.533 56.048 0.027 0.000 1.206 420 H CB 1.934 31.720 29.762 0.040 0.000 1.446 420 H HN 0.424 nan 8.280 nan 0.000 0.496 421 I N 4.932 125.588 120.570 0.144 0.000 2.342 421 I HA 0.226 4.397 4.170 0.000 0.000 0.291 421 I C 0.406 176.610 176.117 0.145 0.000 1.010 421 I CA -0.049 61.327 61.300 0.128 0.000 1.308 421 I CB 0.563 38.623 38.000 0.100 0.000 1.400 421 I HN 0.313 nan 8.210 nan 0.000 0.488 422 I N 4.757 125.421 120.570 0.157 0.000 2.509 422 I HA 0.669 4.839 4.170 0.000 0.000 0.293 422 I C 1.072 177.265 176.117 0.126 0.000 1.020 422 I CA -0.732 60.643 61.300 0.126 0.000 1.088 422 I CB 1.459 39.526 38.000 0.112 0.000 1.267 422 I HN 0.838 nan 8.210 nan 0.000 0.430 423 G N 5.481 114.336 108.800 0.091 0.000 2.596 423 G HA2 -0.249 3.711 3.960 0.000 0.000 0.334 423 G HA3 -0.249 3.711 3.960 0.000 0.000 0.334 423 G C -0.278 174.676 174.900 0.090 0.000 1.351 423 G CA 0.097 45.242 45.100 0.076 0.000 0.965 423 G HN 0.790 nan 8.290 nan 0.000 0.533 424 E N 1.319 121.559 120.200 0.067 0.000 2.166 424 E HA 0.493 4.843 4.350 0.000 0.000 0.275 424 E C -0.555 176.063 176.600 0.030 0.000 0.941 424 E CA -0.260 56.169 56.400 0.049 0.000 0.784 424 E CB 1.391 31.099 29.700 0.014 0.000 1.115 424 E HN 0.479 nan 8.360 nan 0.000 0.399 425 D N 0.484 120.880 120.400 -0.006 0.000 2.870 425 D HA -0.190 4.450 4.640 0.000 0.000 0.228 425 D C -0.765 175.576 176.300 0.069 0.000 1.147 425 D CA 1.306 55.175 54.000 -0.217 0.000 0.757 425 D CB -1.223 39.429 40.800 -0.246 0.000 1.091 425 D HN 0.561 nan 8.370 nan 0.000 0.429 426 A N -0.485 122.578 122.820 0.405 0.000 2.520 426 A HA 0.905 5.225 4.320 0.000 0.000 0.298 426 A C -0.772 177.082 177.584 0.449 0.000 1.051 426 A CA 0.271 52.590 52.037 0.469 0.000 0.690 426 A CB 2.408 21.550 19.000 0.237 0.000 1.281 426 A HN 0.919 nan 8.150 nan 0.000 0.402 427 A N -0.097 122.933 122.820 0.350 0.000 2.567 427 A HA 0.767 5.087 4.320 0.000 0.000 0.291 427 A C -0.568 177.139 177.584 0.206 0.000 1.048 427 A CA 0.009 52.149 52.037 0.172 0.000 0.661 427 A CB 0.310 19.268 19.000 -0.070 0.000 1.288 427 A HN 2.632 nan 8.150 nan 0.000 0.424 428 C N -0.431 118.986 119.300 0.196 0.000 2.994 428 C HA 0.961 5.421 4.460 0.000 0.000 0.304 428 C C -0.766 174.361 174.990 0.229 0.000 1.273 428 C CA -0.750 58.410 59.018 0.237 0.000 1.537 428 C CB 0.813 28.662 27.740 0.183 0.000 2.001 428 C HN 2.013 nan 8.230 nan 0.000 0.471 429 V N 1.314 121.383 119.914 0.259 0.000 2.888 429 V HA 0.895 5.015 4.120 0.000 0.000 0.309 429 V C -0.326 175.893 176.094 0.208 0.000 1.114 429 V CA 0.327 62.767 62.300 0.235 0.000 0.940 429 V CB 1.854 33.840 31.823 0.273 0.000 1.021 429 V HN 1.847 nan 8.190 nan 0.000 0.426 430 A N 5.829 128.748 122.820 0.165 0.000 2.386 430 A HA 1.053 5.373 4.320 0.000 0.000 0.311 430 A C -1.388 176.260 177.584 0.108 0.000 1.068 430 A CA -0.391 51.661 52.037 0.025 0.000 0.743 430 A CB 1.546 20.563 19.000 0.028 0.000 1.258 430 A HN 1.931 nan 8.150 nan 0.000 0.429 431 Y N -1.382 118.934 120.300 0.027 0.000 2.702 431 Y HA 0.602 5.152 4.550 0.000 0.000 0.336 431 Y C -1.369 174.539 175.900 0.012 0.000 1.203 431 Y CA -1.462 56.647 58.100 0.015 0.000 1.072 431 Y CB 0.403 38.872 38.460 0.015 0.000 1.327 431 Y HN 0.459 nan 8.280 nan 0.000 0.456 432 V N 2.498 122.551 119.914 0.232 0.000 2.509 432 V HA 0.412 4.532 4.120 0.000 0.000 0.284 432 V C -0.343 175.909 176.094 0.264 0.000 1.047 432 V CA -0.777 61.611 62.300 0.148 0.000 0.952 432 V CB 1.440 33.314 31.823 0.085 0.000 0.988 432 V HN 0.714 nan 8.190 nan 0.000 0.469 433 K N 4.490 125.014 120.400 0.208 0.000 2.449 433 K HA 0.512 4.832 4.320 0.000 0.000 0.257 433 K C -1.496 175.164 176.600 0.099 0.000 0.989 433 K CA -0.697 55.707 56.287 0.196 0.000 0.916 433 K CB 1.052 33.707 32.500 0.258 0.000 1.136 433 K HN 0.428 nan 8.250 nan 0.000 0.439 434 L N 2.864 124.123 121.223 0.059 0.000 2.334 434 L HA 0.396 4.736 4.340 0.000 0.000 0.277 434 L C -0.286 176.602 176.870 0.029 0.000 1.075 434 L CA 0.219 55.085 54.840 0.043 0.000 0.804 434 L CB 1.920 43.996 42.059 0.028 0.000 1.174 434 L HN 0.596 nan 8.230 nan 0.000 0.438 435 T N 3.146 117.744 114.554 0.074 0.000 2.906 435 T HA 0.408 4.758 4.350 0.000 0.000 0.302 435 T C -0.554 174.246 174.700 0.167 0.000 1.002 435 T CA -0.613 61.554 62.100 0.112 0.000 0.988 435 T CB 0.973 69.934 68.868 0.155 0.000 0.972 435 T HN 0.447 nan 8.240 nan 0.000 0.447 436 Q N 2.880 122.753 119.800 0.123 0.000 2.257 436 Q HA 0.688 5.028 4.340 0.000 0.000 0.255 436 Q C -0.766 175.323 176.000 0.148 0.000 0.920 436 Q CA -0.727 55.108 55.803 0.054 0.000 0.927 436 Q CB 1.188 29.963 28.738 0.062 0.000 1.229 436 Q HN 0.721 nan 8.270 nan 0.000 0.433 437 F N -0.514 119.475 119.950 0.064 0.000 2.613 437 F HA 0.631 5.158 4.527 0.000 0.000 0.310 437 F C -1.784 174.023 175.800 0.013 0.000 1.085 437 F CA -1.441 56.587 58.000 0.046 0.000 0.945 437 F CB 1.010 40.042 39.000 0.053 0.000 1.298 437 F HN 0.254 nan 8.300 nan 0.000 0.455 438 L N 3.590 124.955 121.223 0.237 0.000 2.272 438 L HA 0.336 4.676 4.340 0.000 0.000 0.289 438 L C -0.029 176.971 176.870 0.217 0.000 1.032 438 L CA -0.611 54.295 54.840 0.110 0.000 0.810 438 L CB 1.106 43.193 42.059 0.048 0.000 1.205 438 L HN 0.843 nan 8.230 nan 0.000 0.422 439 D N 3.729 124.243 120.400 0.190 0.000 2.772 439 D HA 0.223 4.863 4.640 0.000 0.000 0.255 439 D C 0.159 176.514 176.300 0.092 0.000 1.206 439 D CA -0.373 53.745 54.000 0.198 0.000 1.126 439 D CB 0.446 41.416 40.800 0.282 0.000 1.012 439 D HN 0.284 nan 8.370 nan 0.000 0.322 440 R N -0.967 119.582 120.500 0.082 0.000 2.758 440 R HA 0.376 4.716 4.340 0.000 0.000 0.265 440 R C 0.264 176.584 176.300 0.033 0.000 1.016 440 R CA -0.547 55.583 56.100 0.049 0.000 1.040 440 R CB 0.978 31.308 30.300 0.051 0.000 1.152 440 R HN 0.596 nan 8.270 nan 0.000 0.503 441 N N -0.529 118.183 118.700 0.019 0.000 2.936 441 N HA -0.231 4.509 4.740 0.000 0.000 0.236 441 N C 0.447 175.952 175.510 -0.009 0.000 0.930 441 N CA 0.500 53.555 53.050 0.009 0.000 0.966 441 N CB -0.393 38.105 38.487 0.018 0.000 1.090 441 N HN 1.034 nan 8.380 nan 0.000 0.592 442 G N -0.005 108.786 108.800 -0.014 0.000 2.153 442 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 442 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 442 G C -0.264 174.591 174.900 -0.076 0.000 0.994 442 G CA 0.844 45.925 45.100 -0.032 0.000 0.698 442 G HN 0.677 nan 8.290 nan 0.000 0.521 443 E N -0.001 120.129 120.200 -0.118 0.000 2.373 443 E HA 0.585 4.935 4.350 0.000 0.000 0.263 443 E C 0.478 176.840 176.600 -0.396 0.000 1.073 443 E CA 0.117 56.364 56.400 -0.255 0.000 0.894 443 E CB 1.109 30.626 29.700 -0.306 0.000 1.008 443 E HN 0.680 nan 8.360 nan 0.000 0.420 444 A N 3.048 125.596 122.820 -0.454 0.000 2.318 444 A HA 0.503 4.823 4.320 0.000 0.000 0.324 444 A C -1.025 176.212 177.584 -0.580 0.000 1.170 444 A CA -0.648 51.138 52.037 -0.419 0.000 0.810 444 A CB 0.649 19.524 19.000 -0.209 0.000 1.198 444 A HN 0.568 nan 8.150 nan 0.000 0.484 445 H N 0.124 118.897 119.070 -0.495 0.000 2.949 445 H HA 0.689 5.245 4.556 0.000 0.000 0.356 445 H C -0.825 174.119 175.328 -0.640 0.000 1.212 445 H CA -0.603 55.086 56.048 -0.598 0.000 1.136 445 H CB 2.064 31.353 29.762 -0.789 0.000 1.869 445 H HN 0.574 nan 8.280 nan 0.000 0.556 446 T N 1.269 115.693 114.554 -0.218 0.000 2.861 446 T HA 0.473 4.823 4.350 0.000 0.000 0.287 446 T C -0.145 174.571 174.700 0.027 0.000 1.003 446 T CA -0.816 61.228 62.100 -0.095 0.000 0.977 446 T CB 2.029 70.879 68.868 -0.030 0.000 0.996 446 T HN 0.415 nan 8.240 nan 0.000 0.448 447 R N 2.088 122.672 120.500 0.140 0.000 2.562 447 R HA 0.544 4.884 4.340 0.000 0.000 0.298 447 R C -0.962 175.405 176.300 0.112 0.000 0.961 447 R CA -0.640 55.572 56.100 0.188 0.000 0.881 447 R CB 1.336 31.825 30.300 0.315 0.000 1.159 447 R HN 0.620 nan 8.270 nan 0.000 0.450 448 Q N 2.369 122.218 119.800 0.081 0.000 2.365 448 Q HA 0.503 4.843 4.340 0.000 0.000 0.269 448 Q C -1.643 174.388 176.000 0.051 0.000 1.061 448 Q CA -0.658 55.181 55.803 0.060 0.000 0.816 448 Q CB 2.036 30.799 28.738 0.042 0.000 1.325 448 Q HN 0.839 nan 8.270 nan 0.000 0.446 449 S N 2.147 117.874 115.700 0.046 0.000 2.550 449 S HA 0.513 4.983 4.470 0.000 0.000 0.270 449 S C -1.522 173.078 174.600 0.001 0.000 1.145 449 S CA -0.982 57.234 58.200 0.027 0.000 0.852 449 S CB 1.867 65.088 63.200 0.036 0.000 1.119 449 S HN 0.540 nan 8.310 nan 0.000 0.465 450 Q N 1.184 120.960 119.800 -0.041 0.000 2.325 450 Q HA 0.586 4.926 4.340 0.000 0.000 0.262 450 Q C -0.884 175.006 176.000 -0.184 0.000 0.968 450 Q CA -0.191 55.548 55.803 -0.106 0.000 0.877 450 Q CB 1.629 30.309 28.738 -0.098 0.000 1.253 450 Q HN 0.710 nan 8.270 nan 0.000 0.448 451 E N 0.793 120.768 120.200 -0.375 0.000 2.256 451 E HA 0.707 5.057 4.350 0.000 0.000 0.267 451 E C -0.875 175.417 176.600 -0.513 0.000 0.892 451 E CA -0.820 55.312 56.400 -0.446 0.000 0.775 451 E CB 2.138 31.530 29.700 -0.514 0.000 1.207 451 E HN 0.326 nan 8.360 nan 0.000 0.420 452 S N 1.437 116.984 115.700 -0.255 0.000 2.532 452 S HA 0.495 4.965 4.470 0.000 0.000 0.299 452 S C -0.690 173.875 174.600 -0.058 0.000 1.105 452 S CA -0.710 57.413 58.200 -0.128 0.000 1.018 452 S CB 1.153 64.325 63.200 -0.047 0.000 1.021 452 S HN 0.320 nan 8.310 nan 0.000 0.483 453 R N 1.423 121.932 120.500 0.015 0.000 2.744 453 R HA 0.698 5.038 4.340 0.000 0.000 0.279 453 R C -1.528 174.753 176.300 -0.032 0.000 0.977 453 R CA -0.797 55.264 56.100 -0.065 0.000 0.906 453 R CB 2.014 32.281 30.300 -0.056 0.000 1.197 453 R HN 0.385 nan 8.270 nan 0.000 0.463 454 V N 2.143 121.954 119.914 -0.171 0.000 2.409 454 V HA 0.421 4.541 4.120 0.000 0.000 0.291 454 V C -1.125 174.863 176.094 -0.177 0.000 1.020 454 V CA -0.871 61.412 62.300 -0.027 0.000 0.848 454 V CB 1.224 33.091 31.823 0.073 0.000 0.990 454 V HN 0.644 nan 8.190 nan 0.000 0.430 455 W N 2.470 123.823 121.300 0.088 0.000 2.529 455 W HA 0.692 5.352 4.660 0.000 0.000 0.321 455 W C 0.398 177.172 176.519 0.426 0.000 1.047 455 W CA -0.474 56.980 57.345 0.183 0.000 1.216 455 W CB 1.844 31.304 29.460 -0.000 0.000 1.357 455 W HN 0.512 nan 8.180 nan 0.000 0.489 456 S N 2.738 118.801 115.700 0.604 0.000 2.473 456 S HA 0.373 4.843 4.470 0.000 0.000 0.307 456 S C -0.437 174.330 174.600 0.278 0.000 1.094 456 S CA -0.880 57.559 58.200 0.398 0.000 1.070 456 S CB 0.750 64.060 63.200 0.183 0.000 1.019 456 S HN 0.500 nan 8.310 nan 0.000 0.480 457 K N 4.270 124.561 120.400 -0.180 0.000 2.333 457 K HA 0.204 4.524 4.320 0.000 0.000 0.241 457 K C -0.443 175.992 176.600 -0.275 0.000 1.193 457 K CA -0.196 55.740 56.287 -0.585 0.000 1.142 457 K CB -0.160 31.525 32.500 -1.359 0.000 1.731 457 K HN 0.514 nan 8.250 nan 0.000 0.344 458 K N 2.898 123.233 120.400 -0.109 0.000 2.316 458 K HA 0.039 4.359 4.320 0.000 0.000 0.289 458 K C -0.257 176.296 176.600 -0.078 0.000 1.070 458 K CA -0.238 56.008 56.287 -0.069 0.000 0.928 458 K CB 0.905 33.395 32.500 -0.016 0.000 1.039 458 K HN 0.399 nan 8.250 nan 0.000 0.480 459 Q N 1.391 121.141 119.800 -0.085 0.000 2.451 459 Q HA -0.271 4.070 4.340 0.000 0.000 0.305 459 Q C 0.778 176.725 176.000 -0.088 0.000 1.345 459 Q CA 1.287 57.047 55.803 -0.073 0.000 0.854 459 Q CB -1.822 26.890 28.738 -0.045 0.000 1.162 459 Q HN 1.217 nan 8.270 nan 0.000 0.440 460 G N -0.382 108.334 108.800 -0.140 0.000 3.757 460 G HA2 -0.348 3.612 3.960 0.000 0.000 0.215 460 G HA3 -0.348 3.612 3.960 0.000 0.000 0.215 460 G C 0.176 174.962 174.900 -0.189 0.000 1.411 460 G CA 0.172 45.179 45.100 -0.155 0.000 0.896 460 G HN 0.349 nan 8.290 nan 0.000 0.581 461 R N 0.267 120.707 120.500 -0.101 0.000 2.390 461 R HA 0.367 4.707 4.340 0.000 0.000 0.291 461 R C -0.328 175.982 176.300 0.017 0.000 1.070 461 R CA -0.433 55.650 56.100 -0.028 0.000 1.014 461 R CB 0.573 30.892 30.300 0.032 0.000 1.007 461 R HN 0.380 nan 8.270 nan 0.000 0.466 462 W N 2.946 124.284 121.300 0.062 0.000 2.216 462 W HA 0.219 4.879 4.660 0.000 0.000 0.326 462 W C 0.294 176.986 176.519 0.288 0.000 1.319 462 W CA -0.170 57.267 57.345 0.153 0.000 1.213 462 W CB 0.883 30.374 29.460 0.052 0.000 1.171 462 W HN 0.275 nan 8.180 nan 0.000 0.557 463 V N 1.416 121.712 119.914 0.637 0.000 2.888 463 V HA 0.457 4.577 4.120 0.000 0.000 0.309 463 V C -0.747 175.445 176.094 0.165 0.000 1.114 463 V CA -1.748 60.788 62.300 0.393 0.000 0.940 463 V CB 0.906 32.819 31.823 0.150 0.000 1.021 463 V HN 0.639 nan 8.190 nan 0.000 0.426 464 C N 4.451 123.541 119.300 -0.350 0.000 2.499 464 C HA 0.625 5.085 4.460 0.000 0.000 0.386 464 C C 1.673 176.451 174.990 -0.354 0.000 1.293 464 C CA 0.610 59.157 59.018 -0.785 0.000 1.884 464 C CB -0.038 26.993 27.740 -1.181 0.000 2.509 464 C HN 1.348 nan 8.230 nan 0.000 0.566 465 V N 2.582 122.355 119.914 -0.234 0.000 3.621 465 V HA 0.354 4.475 4.120 0.000 0.000 0.263 465 V C 0.284 176.361 176.094 -0.028 0.000 1.272 465 V CA 0.701 62.948 62.300 -0.089 0.000 1.080 465 V CB -0.892 30.923 31.823 -0.013 0.000 0.816 465 V HN 0.925 nan 8.190 nan 0.000 0.451 466 H N -0.627 118.325 119.070 -0.195 0.000 2.954 466 H HA 0.755 5.311 4.556 0.000 0.000 0.361 466 H C -1.546 173.693 175.328 -0.149 0.000 1.122 466 H CA -0.019 55.941 56.048 -0.146 0.000 1.217 466 H CB 2.141 31.845 29.762 -0.097 0.000 1.776 466 H HN 0.151 nan 8.280 nan 0.000 0.533 467 V N 5.670 125.084 119.914 -0.833 0.000 2.808 467 V HA 0.439 4.559 4.120 0.000 0.000 0.308 467 V C -1.772 174.044 176.094 -0.464 0.000 1.099 467 V CA -0.370 61.630 62.300 -0.500 0.000 0.920 467 V CB 1.831 33.498 31.823 -0.260 0.000 1.014 467 V HN 1.030 nan 8.190 nan 0.000 0.425 468 H N 6.060 124.968 119.070 -0.270 0.000 2.689 468 H HA 0.673 5.229 4.556 0.000 0.000 0.346 468 H C -0.712 174.591 175.328 -0.041 0.000 1.037 468 H CA -0.911 55.107 56.048 -0.050 0.000 1.234 468 H CB 1.348 31.169 29.762 0.100 0.000 1.572 468 H HN 0.662 nan 8.280 nan 0.000 0.524 469 R N 2.846 123.540 120.500 0.322 0.000 2.621 469 R HA 0.353 4.693 4.340 0.000 0.000 0.292 469 R C -1.231 175.190 176.300 0.200 0.000 0.969 469 R CA -0.566 55.626 56.100 0.153 0.000 0.887 469 R CB 2.161 32.513 30.300 0.087 0.000 1.180 469 R HN 0.807 nan 8.270 nan 0.000 0.450 470 S N 0.668 116.417 115.700 0.082 0.000 2.661 470 S HA 0.604 5.074 4.470 0.000 0.000 0.285 470 S C -0.506 174.111 174.600 0.028 0.000 1.138 470 S CA -0.515 57.724 58.200 0.066 0.000 0.855 470 S CB 1.788 65.007 63.200 0.033 0.000 1.136 470 S HN 0.678 nan 8.310 nan 0.000 0.484 471 T N 0.000 114.569 114.554 0.026 0.000 3.816 471 T HA 0.000 4.350 4.350 0.000 0.000 0.228 471 T CA 0.000 62.112 62.100 0.020 0.000 1.349 471 T CB 0.000 68.873 68.868 0.009 0.000 0.612 471 T HN 0.000 nan 8.240 nan 0.000 0.658