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_H 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 0.000 175.515 175.510 0.008 0.000 1.280 343 N CA 0.000 53.056 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 0.290 120.695 120.400 0.009 0.000 2.305 344 D HA 0.070 4.710 4.640 -0.001 0.000 0.206 344 D C 1.578 177.885 176.300 0.012 0.000 0.974 344 D CA 0.827 54.831 54.000 0.007 0.000 0.871 344 D CB 0.251 41.055 40.800 0.006 0.000 0.947 344 D HN 0.044 nan 8.370 nan 0.000 0.516 345 S N -0.597 115.114 115.700 0.017 0.000 2.558 345 S HA -0.005 4.465 4.470 -0.001 0.000 0.217 345 S C 1.543 176.163 174.600 0.033 0.000 0.975 345 S CA 0.351 58.566 58.200 0.026 0.000 0.912 345 S CB 0.231 63.447 63.200 0.026 0.000 0.776 345 S HN 0.144 nan 8.310 nan 0.000 0.526 346 E N 0.962 121.176 120.200 0.024 0.000 2.206 346 E HA 0.181 4.530 4.350 -0.001 0.000 0.195 346 E C 1.925 178.530 176.600 0.009 0.000 0.935 346 E CA 0.373 56.787 56.400 0.023 0.000 0.875 346 E CB -0.100 29.611 29.700 0.019 0.000 0.841 346 E HN 0.349 nan 8.360 nan 0.000 0.477 347 K N 0.029 120.431 120.400 0.003 0.000 2.217 347 K HA 0.001 4.321 4.320 -0.001 0.000 0.202 347 K C 1.803 178.397 176.600 -0.010 0.000 1.051 347 K CA 0.981 57.264 56.287 -0.008 0.000 0.952 347 K CB -0.010 32.486 32.500 -0.007 0.000 0.736 347 K HN 0.164 nan 8.250 nan 0.000 0.453 348 A N 0.949 123.770 122.820 0.001 0.000 1.874 348 A HA -0.146 4.174 4.320 -0.001 0.000 0.214 348 A C 2.018 179.604 177.584 0.004 0.000 1.189 348 A CA 1.106 53.145 52.037 0.003 0.000 0.615 348 A CB -0.530 18.479 19.000 0.015 0.000 0.830 348 A HN 0.433 nan 8.150 nan 0.000 0.443 349 Q N -0.385 119.430 119.800 0.024 0.000 2.226 349 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 349 Q C 1.848 177.821 176.000 -0.045 0.000 0.975 349 Q CA 1.488 57.316 55.803 0.041 0.000 0.866 349 Q CB -0.046 28.750 28.738 0.097 0.000 0.915 349 Q HN 0.660 nan 8.270 nan 0.000 0.440 350 K N -0.298 120.071 120.400 -0.052 0.000 2.076 350 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 350 K C 2.070 178.601 176.600 -0.114 0.000 1.051 350 K CA 0.964 57.196 56.287 -0.091 0.000 0.949 350 K CB 0.053 32.516 32.500 -0.062 0.000 0.726 350 K HN 0.232 nan 8.250 nan 0.000 0.443 351 Q N 0.831 120.583 119.800 -0.080 0.000 2.135 351 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 351 Q C 1.682 177.614 176.000 -0.113 0.000 0.981 351 Q CA 1.743 57.498 55.803 -0.080 0.000 0.856 351 Q CB -0.095 28.614 28.738 -0.049 0.000 0.902 351 Q HN 0.256 nan 8.270 nan 0.000 0.425 352 D N 0.234 120.566 120.400 -0.114 0.000 2.097 352 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 352 D C 1.684 177.785 176.300 -0.332 0.000 0.984 352 D CA 0.758 54.674 54.000 -0.141 0.000 0.826 352 D CB 0.055 40.839 40.800 -0.027 0.000 0.973 352 D HN 0.043 nan 8.370 nan 0.000 0.460 353 I N 0.598 120.893 120.570 -0.459 0.000 2.163 353 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 353 I C 2.489 178.279 176.117 -0.546 0.000 1.085 353 I CA 0.726 61.580 61.300 -0.743 0.000 1.347 353 I CB -1.121 36.508 38.000 -0.618 0.000 1.044 353 I HN 0.038 nan 8.210 nan 0.000 0.408 354 V N 0.858 120.586 119.914 -0.309 0.000 2.392 354 V HA -0.259 3.861 4.120 -0.001 0.000 0.249 354 V C 2.642 178.603 176.094 -0.221 0.000 1.059 354 V CA 1.609 63.779 62.300 -0.217 0.000 1.051 354 V CB -0.801 30.935 31.823 -0.145 0.000 0.658 354 V HN 0.386 nan 8.190 nan 0.000 0.455 355 R N 0.183 120.552 120.500 -0.219 0.000 2.092 355 R HA -0.111 4.229 4.340 -0.001 0.000 0.231 355 R C 2.298 178.480 176.300 -0.197 0.000 1.119 355 R CA 1.671 57.669 56.100 -0.169 0.000 0.970 355 R CB -0.514 29.712 30.300 -0.123 0.000 0.864 355 R HN 0.642 nan 8.270 nan 0.000 0.440 356 V N -1.233 118.476 119.914 -0.342 0.000 2.548 356 V HA -0.138 3.982 4.120 -0.001 0.000 0.249 356 V C 2.394 178.333 176.094 -0.259 0.000 1.055 356 V CA 2.021 64.095 62.300 -0.377 0.000 1.065 356 V CB -0.989 30.409 31.823 -0.708 0.000 0.681 356 V HN 0.351 nan 8.190 nan 0.000 0.462 357 T N -1.874 112.541 114.554 -0.231 0.000 2.951 357 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 357 T C 1.938 176.657 174.700 0.032 0.000 1.073 357 T CA 1.644 63.831 62.100 0.145 0.000 1.134 357 T CB -0.346 68.661 68.868 0.232 0.000 0.884 357 T HN 0.481 nan 8.240 nan 0.000 0.479 358 Q N 1.253 121.010 119.800 -0.072 0.000 2.119 358 Q HA -0.019 4.321 4.340 -0.001 0.000 0.201 358 Q C 2.314 178.313 176.000 -0.002 0.000 0.972 358 Q CA 2.099 57.862 55.803 -0.066 0.000 0.847 358 Q CB -1.112 27.575 28.738 -0.084 0.000 0.903 358 Q HN 0.579 nan 8.270 nan 0.000 0.433 359 T N 0.748 115.306 114.554 0.007 0.000 2.777 359 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 359 T C 1.553 176.321 174.700 0.113 0.000 1.040 359 T CA 1.166 63.294 62.100 0.046 0.000 1.141 359 T CB -0.334 68.550 68.868 0.026 0.000 0.868 359 T HN 0.248 nan 8.240 nan 0.000 0.444 360 L N 1.056 122.378 121.223 0.166 0.000 2.046 360 L HA 0.063 4.403 4.340 -0.001 0.000 0.208 360 L C 2.126 179.142 176.870 0.242 0.000 1.077 360 L CA 1.578 56.571 54.840 0.254 0.000 0.747 360 L CB -0.681 41.590 42.059 0.353 0.000 0.896 360 L HN 0.252 nan 8.230 nan 0.000 0.432 361 L N -0.752 120.568 121.223 0.162 0.000 2.131 361 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 361 L C 2.107 179.031 176.870 0.091 0.000 1.092 361 L CA 1.169 56.075 54.840 0.111 0.000 0.759 361 L CB -0.827 41.250 42.059 0.031 0.000 0.903 361 L HN 0.304 nan 8.230 nan 0.000 0.435 362 D N 0.253 120.707 120.400 0.089 0.000 2.123 362 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 362 D C 2.280 178.654 176.300 0.124 0.000 0.976 362 D CA 1.327 55.376 54.000 0.082 0.000 0.831 362 D CB -0.036 40.805 40.800 0.068 0.000 0.974 362 D HN 0.242 nan 8.370 nan 0.000 0.469 363 A N 0.763 123.693 122.820 0.183 0.000 1.940 363 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 363 A C 2.319 180.102 177.584 0.331 0.000 1.176 363 A CA 0.982 53.181 52.037 0.271 0.000 0.631 363 A CB -0.687 18.512 19.000 0.331 0.000 0.814 363 A HN 0.207 nan 8.150 nan 0.000 0.446 364 I N -0.677 120.041 120.570 0.246 0.000 2.286 364 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 364 I C 2.666 178.710 176.117 -0.122 0.000 1.104 364 I CA 1.217 62.525 61.300 0.014 0.000 1.397 364 I CB -0.348 37.662 38.000 0.016 0.000 1.072 364 I HN 0.227 nan 8.210 nan 0.000 0.417 365 S N 0.782 116.470 115.700 -0.020 0.000 2.359 365 S HA -0.225 4.245 4.470 -0.001 0.000 0.224 365 S C 1.756 176.342 174.600 -0.023 0.000 1.035 365 S CA 1.771 59.954 58.200 -0.029 0.000 1.018 365 S CB -0.455 62.752 63.200 0.013 0.000 0.876 365 S HN 0.713 nan 8.310 nan 0.000 0.448 366 C N 1.488 120.806 119.300 0.030 0.000 2.435 366 C HA 0.541 5.001 4.460 -0.001 0.000 0.326 366 C C 0.415 175.451 174.990 0.078 0.000 1.328 366 C CA -1.222 57.824 59.018 0.046 0.000 1.741 366 C CB -1.817 25.965 27.740 0.069 0.000 1.998 366 C HN 0.462 nan 8.230 nan 0.000 0.585 367 K N 0.719 121.131 120.400 0.020 0.000 3.177 367 K HA -0.230 4.090 4.320 -0.001 0.000 0.266 367 K C -0.424 176.504 176.600 0.547 0.000 0.937 367 K CA 1.193 57.543 56.287 0.106 0.000 0.702 367 K CB -1.168 31.337 32.500 0.009 0.000 1.365 367 K HN 0.738 nan 8.250 nan 0.000 0.466 368 D N 0.338 121.063 120.400 0.541 0.000 2.494 368 D HA 0.080 4.720 4.640 -0.001 0.000 0.217 368 D C 0.416 176.961 176.300 0.408 0.000 1.153 368 D CA -0.504 53.737 54.000 0.402 0.000 0.954 368 D CB 0.076 41.034 40.800 0.263 0.000 1.034 368 D HN 0.158 nan 8.370 nan 0.000 0.518 369 F N 2.672 122.609 119.950 -0.021 0.000 2.259 369 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 369 F C 1.953 177.680 175.800 -0.123 0.000 1.088 369 F CA 1.127 58.823 58.000 -0.507 0.000 1.358 369 F CB 0.201 38.830 39.000 -0.619 0.000 1.040 369 F HN 0.440 nan 8.300 nan 0.000 0.505 370 E N -0.619 119.598 120.200 0.027 0.000 2.031 370 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 370 E C 2.028 178.586 176.600 -0.069 0.000 0.994 370 E CA 2.066 58.442 56.400 -0.041 0.000 0.800 370 E CB -0.289 29.431 29.700 0.034 0.000 0.752 370 E HN 0.297 nan 8.360 nan 0.000 0.447 371 T N -0.059 114.507 114.554 0.021 0.000 2.746 371 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 371 T C 1.415 176.123 174.700 0.014 0.000 1.039 371 T CA 1.372 63.495 62.100 0.039 0.000 1.142 371 T CB -0.560 68.370 68.868 0.103 0.000 0.866 371 T HN 0.334 nan 8.240 nan 0.000 0.444 372 Y N 2.486 122.730 120.300 -0.094 0.000 2.081 372 Y HA -0.257 4.292 4.550 -0.001 0.000 0.280 372 Y C 2.791 178.538 175.900 -0.255 0.000 1.163 372 Y CA 2.068 60.095 58.100 -0.122 0.000 1.135 372 Y CB -0.877 37.465 38.460 -0.197 0.000 0.970 372 Y HN 0.327 nan 8.280 nan 0.000 0.498 373 T N -1.739 112.491 114.554 -0.541 0.000 2.995 373 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 373 T C 2.007 176.525 174.700 -0.304 0.000 1.091 373 T CA 1.185 62.959 62.100 -0.544 0.000 1.128 373 T CB -0.415 68.091 68.868 -0.603 0.000 0.891 373 T HN 0.391 nan 8.240 nan 0.000 0.492 374 R N 0.491 120.868 120.500 -0.205 0.000 2.075 374 R HA 0.165 4.505 4.340 -0.001 0.000 0.232 374 R C 2.160 178.422 176.300 -0.064 0.000 1.126 374 R CA 1.139 57.180 56.100 -0.099 0.000 0.963 374 R CB -0.323 29.950 30.300 -0.047 0.000 0.858 374 R HN 0.444 nan 8.270 nan 0.000 0.435 375 L N -0.484 120.691 121.223 -0.080 0.000 2.509 375 L HA 0.120 4.460 4.340 -0.001 0.000 0.222 375 L C 0.193 177.022 176.870 -0.067 0.000 1.123 375 L CA -0.291 54.568 54.840 0.032 0.000 0.856 375 L CB 0.459 42.597 42.059 0.131 0.000 0.985 375 L HN 0.156 nan 8.230 nan 0.000 0.456 376 C N 0.253 119.390 119.300 -0.271 0.000 2.322 376 C HA 0.324 4.783 4.460 -0.001 0.000 0.324 376 C C 0.539 175.431 174.990 -0.163 0.000 1.284 376 C CA -1.311 57.528 59.018 -0.298 0.000 1.606 376 C CB 1.065 28.485 27.740 -0.533 0.000 2.251 376 C HN 0.296 nan 8.230 nan 0.000 0.502 377 D N 1.491 121.834 120.400 -0.095 0.000 2.364 377 D HA 0.063 4.703 4.640 -0.001 0.000 0.236 377 D C 1.280 177.560 176.300 -0.034 0.000 1.221 377 D CA 0.416 54.391 54.000 -0.042 0.000 0.891 377 D CB 0.955 41.745 40.800 -0.017 0.000 1.190 377 D HN 0.638 nan 8.370 nan 0.000 0.449 378 T N -0.375 114.170 114.554 -0.015 0.000 2.904 378 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 378 T C 1.480 176.187 174.700 0.012 0.000 1.059 378 T CA 1.109 63.209 62.100 -0.000 0.000 1.137 378 T CB -0.208 68.661 68.868 0.001 0.000 0.879 378 T HN 0.440 nan 8.240 nan 0.000 0.467 379 S N 0.553 116.257 115.700 0.006 0.000 2.622 379 S HA 0.344 4.814 4.470 -0.001 0.000 0.236 379 S C 0.448 175.054 174.600 0.009 0.000 0.956 379 S CA -0.630 57.574 58.200 0.006 0.000 0.971 379 S CB -0.794 62.407 63.200 0.001 0.000 0.782 379 S HN 0.451 nan 8.310 nan 0.000 0.468 380 M N 3.750 123.358 119.600 0.013 0.000 2.260 380 M HA 0.117 4.597 4.480 -0.001 0.000 0.348 380 M C 0.102 176.422 176.300 0.033 0.000 1.342 380 M CA 0.520 55.828 55.300 0.013 0.000 1.040 380 M CB 0.498 33.096 32.600 -0.003 0.000 1.810 380 M HN 0.504 nan 8.290 nan 0.000 0.453 381 T N 2.275 116.852 114.554 0.039 0.000 2.952 381 T HA 0.697 5.047 4.350 -0.001 0.000 0.286 381 T C -0.729 173.920 174.700 -0.084 0.000 1.024 381 T CA -0.968 61.142 62.100 0.016 0.000 1.029 381 T CB 1.728 70.634 68.868 0.063 0.000 1.094 381 T HN 0.911 nan 8.240 nan 0.000 0.515 382 C N 1.878 121.062 119.300 -0.193 0.000 3.046 382 C HA 0.662 5.122 4.460 -0.001 0.000 0.388 382 C C -1.819 172.999 174.990 -0.287 0.000 1.041 382 C CA -1.099 57.766 59.018 -0.254 0.000 1.241 382 C CB -0.443 27.316 27.740 0.031 0.000 1.638 382 C HN 0.959 nan 8.230 nan 0.000 0.539 383 F N 4.645 124.439 119.950 -0.260 0.000 2.426 383 F HA 0.612 5.138 4.527 -0.001 0.000 0.348 383 F C 0.429 176.099 175.800 -0.216 0.000 1.124 383 F CA 0.001 57.809 58.000 -0.320 0.000 1.008 383 F CB 1.281 39.833 39.000 -0.747 0.000 1.139 383 F HN 0.785 nan 8.300 nan 0.000 0.452 384 E N 3.822 124.095 120.200 0.121 0.000 2.407 384 E HA 0.349 4.698 4.350 -0.001 0.000 0.279 384 E C -2.820 173.831 176.600 0.085 0.000 1.012 384 E CA -2.077 54.380 56.400 0.095 0.000 0.800 384 E CB 1.991 31.752 29.700 0.103 0.000 1.276 384 E HN 0.114 nan 8.360 nan 0.000 0.452 385 P HA -0.218 nan 4.420 nan 0.000 0.216 385 P C 0.473 177.816 177.300 0.072 0.000 1.157 385 P CA 1.606 64.735 63.100 0.047 0.000 0.880 385 P CB 0.130 31.845 31.700 0.024 0.000 0.791 386 E N -0.804 119.452 120.200 0.093 0.000 2.331 386 E HA -0.092 4.257 4.350 -0.001 0.000 0.199 386 E C 1.804 178.580 176.600 0.294 0.000 1.008 386 E CA 1.239 57.751 56.400 0.186 0.000 0.843 386 E CB -0.867 28.947 29.700 0.191 0.000 0.761 386 E HN 0.245 nan 8.360 nan 0.000 0.507 387 A N 0.096 123.026 122.820 0.184 0.000 2.275 387 A HA 0.194 4.514 4.320 -0.001 0.000 0.212 387 A C 0.576 178.173 177.584 0.020 0.000 1.201 387 A CA -0.198 51.858 52.037 0.031 0.000 0.843 387 A CB -0.282 18.660 19.000 -0.098 0.000 0.873 387 A HN 0.244 nan 8.150 nan 0.000 0.492 388 L N -1.633 119.620 121.223 0.050 0.000 3.677 388 L HA -0.299 4.041 4.340 -0.001 0.000 0.464 388 L C 1.241 178.121 176.870 0.016 0.000 1.278 388 L CA 0.348 55.205 54.840 0.029 0.000 0.806 388 L CB -2.308 39.766 42.059 0.026 0.000 1.610 388 L HN 0.900 nan 8.230 nan 0.000 0.867 389 G N -1.694 107.117 108.800 0.017 0.000 2.184 389 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.264 389 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.264 389 G C 0.348 175.312 174.900 0.107 0.000 0.975 389 G CA 0.456 45.553 45.100 -0.005 0.000 0.642 389 G HN 0.542 nan 8.290 nan 0.000 0.536 390 N N -0.144 118.626 118.700 0.117 0.000 2.492 390 N HA 0.536 5.276 4.740 -0.001 0.000 0.289 390 N C -0.502 175.079 175.510 0.117 0.000 1.133 390 N CA -0.544 52.568 53.050 0.104 0.000 0.961 390 N CB 1.920 40.387 38.487 -0.032 0.000 1.186 390 N HN 0.206 nan 8.380 nan 0.000 0.493 391 L N 2.821 124.026 121.223 -0.031 0.000 2.265 391 L HA 0.412 4.751 4.340 -0.001 0.000 0.288 391 L C -0.625 176.077 176.870 -0.281 0.000 1.058 391 L CA -0.226 54.376 54.840 -0.396 0.000 0.809 391 L CB 0.259 42.001 42.059 -0.529 0.000 1.179 391 L HN 0.356 nan 8.230 nan 0.000 0.429 392 I N 4.430 124.821 120.570 -0.298 0.000 2.437 392 I HA 0.381 4.551 4.170 -0.001 0.000 0.298 392 I C 0.121 176.147 176.117 -0.152 0.000 0.984 392 I CA -0.404 60.734 61.300 -0.270 0.000 1.214 392 I CB 1.510 39.264 38.000 -0.409 0.000 1.365 392 I HN 0.655 nan 8.210 nan 0.000 0.469 393 E N 2.614 122.749 120.200 -0.109 0.000 2.227 393 E HA 0.644 4.994 4.350 -0.001 0.000 0.268 393 E C 0.015 176.621 176.600 0.009 0.000 0.907 393 E CA -0.579 55.798 56.400 -0.038 0.000 0.786 393 E CB 2.299 31.976 29.700 -0.039 0.000 1.191 393 E HN 0.853 nan 8.360 nan 0.000 0.411 394 G N 1.178 110.012 108.800 0.056 0.000 2.728 394 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.294 394 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.294 394 G C 0.320 175.342 174.900 0.204 0.000 1.342 394 G CA -0.141 45.020 45.100 0.101 0.000 0.866 394 G HN 0.689 nan 8.290 nan 0.000 0.534 395 I N -3.399 117.328 120.570 0.260 0.000 4.187 395 I HA 0.446 4.616 4.170 -0.001 0.000 0.326 395 I C 1.767 178.171 176.117 0.479 0.000 1.302 395 I CA 1.204 62.790 61.300 0.476 0.000 1.196 395 I CB 0.436 38.678 38.000 0.403 0.000 1.095 395 I HN 0.525 nan 8.210 nan 0.000 0.411 396 E N 2.237 122.618 120.200 0.302 0.000 2.097 396 E HA -0.287 4.062 4.350 -0.001 0.000 0.196 396 E C 1.901 178.594 176.600 0.155 0.000 1.000 396 E CA 2.061 58.588 56.400 0.213 0.000 0.804 396 E CB -0.577 29.208 29.700 0.141 0.000 0.740 396 E HN 0.602 nan 8.360 nan 0.000 0.454 397 F N 0.531 120.465 119.950 -0.027 0.000 2.134 397 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 397 F C 2.079 177.900 175.800 0.036 0.000 1.097 397 F CA 1.990 59.935 58.000 -0.091 0.000 1.264 397 F CB -0.149 38.712 39.000 -0.231 0.000 1.001 397 F HN 0.201 nan 8.300 nan 0.000 0.479 398 H N -0.357 118.958 119.070 0.408 0.000 2.524 398 H HA 0.012 4.568 4.556 -0.000 0.000 0.282 398 H C 2.307 177.853 175.328 0.362 0.000 1.016 398 H CA 0.857 57.183 56.048 0.463 0.000 1.270 398 H CB -0.499 29.577 29.762 0.523 0.000 1.394 398 H HN 0.350 nan 8.280 nan 0.000 0.568 399 R N 0.320 120.940 120.500 0.200 0.000 2.105 399 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 399 R C 1.964 178.164 176.300 -0.167 0.000 1.135 399 R CA 0.913 56.849 56.100 -0.273 0.000 0.967 399 R CB -0.397 29.609 30.300 -0.490 0.000 0.861 399 R HN 0.186 nan 8.270 nan 0.000 0.442 400 F N 0.421 120.144 119.950 -0.378 0.000 2.115 400 F HA -0.289 4.238 4.527 -0.001 0.000 0.300 400 F C 1.230 176.665 175.800 -0.608 0.000 1.092 400 F CA 1.750 59.400 58.000 -0.584 0.000 1.245 400 F CB -0.263 38.188 39.000 -0.915 0.000 0.995 400 F HN 0.076 nan 8.300 nan 0.000 0.481 401 Y N -2.318 117.970 120.300 -0.020 0.000 2.583 401 Y HA -0.019 4.531 4.550 -0.001 0.000 0.293 401 Y C 1.452 177.171 175.900 -0.302 0.000 1.157 401 Y CA 0.174 58.175 58.100 -0.166 0.000 1.315 401 Y CB -0.779 37.593 38.460 -0.147 0.000 1.021 401 Y HN -0.010 nan 8.280 nan 0.000 0.536 402 F N 0.096 119.935 119.950 -0.186 0.000 2.773 402 F HA 0.069 4.596 4.527 -0.001 0.000 0.304 402 F C 0.376 176.055 175.800 -0.201 0.000 1.129 402 F CA -0.149 57.753 58.000 -0.164 0.000 1.378 402 F CB -0.018 38.865 39.000 -0.195 0.000 1.095 402 F HN -0.019 nan 8.300 nan 0.000 0.565 403 D N -0.468 119.828 120.400 -0.173 0.000 2.326 403 D HA 0.526 5.165 4.640 -0.001 0.000 0.248 403 D C 0.408 176.594 176.300 -0.189 0.000 1.001 403 D CA 0.010 53.892 54.000 -0.196 0.000 0.961 403 D CB 1.605 42.220 40.800 -0.309 0.000 1.183 403 D HN 0.076 nan 8.370 nan 0.000 0.502 404 G N 1.792 110.507 108.800 -0.141 0.000 2.897 404 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.436 404 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.436 404 G C 0.304 175.160 174.900 -0.074 0.000 1.079 404 G CA -0.317 44.714 45.100 -0.115 0.000 1.090 404 G HN 0.600 nan 8.290 nan 0.000 0.480 405 N N -0.468 118.202 118.700 -0.051 0.000 1.249 405 N HA -0.260 4.480 4.740 -0.001 0.000 0.100 405 N C 1.294 176.790 175.510 -0.022 0.000 0.804 405 N CA 1.582 54.614 53.050 -0.030 0.000 0.834 405 N CB -0.383 38.088 38.487 -0.028 0.000 0.912 405 N HN 0.914 nan 8.380 nan 0.000 0.683 406 R N 0.526 121.018 120.500 -0.013 0.000 3.096 406 R HA 0.401 4.741 4.340 -0.001 0.000 0.138 406 R C 0.058 176.350 176.300 -0.013 0.000 1.088 406 R CA -0.819 55.279 56.100 -0.004 0.000 0.652 406 R CB 0.138 30.447 30.300 0.015 0.000 1.179 406 R HN 0.327 nan 8.270 nan 0.000 0.404 407 K N 1.324 121.725 120.400 0.001 0.000 2.159 407 K HA 0.061 4.381 4.320 -0.001 0.000 0.242 407 K C -0.063 176.542 176.600 0.008 0.000 1.043 407 K CA 0.286 56.576 56.287 0.005 0.000 0.856 407 K CB 0.149 32.664 32.500 0.025 0.000 1.072 407 K HN 0.408 nan 8.250 nan 0.000 0.514 408 N N 0.251 118.963 118.700 0.020 0.000 3.455 408 N HA 0.073 4.813 4.740 -0.001 0.000 0.358 408 N C -0.630 174.913 175.510 0.055 0.000 1.580 408 N CA -0.661 52.408 53.050 0.031 0.000 0.692 408 N CB 0.379 38.882 38.487 0.027 0.000 1.978 408 N HN 0.359 nan 8.380 nan 0.000 0.651 409 Q N 0.893 120.739 119.800 0.076 0.000 2.938 409 Q HA 0.299 4.639 4.340 -0.001 0.000 0.343 409 Q C -0.701 175.379 176.000 0.134 0.000 1.185 409 Q CA -0.064 55.792 55.803 0.088 0.000 0.939 409 Q CB 0.063 28.849 28.738 0.080 0.000 1.480 409 Q HN 0.178 nan 8.270 nan 0.000 0.442 410 V N 1.134 121.126 119.914 0.130 0.000 2.394 410 V HA 0.183 4.303 4.120 -0.001 0.000 0.282 410 V C -0.579 175.624 176.094 0.182 0.000 1.031 410 V CA -0.684 61.713 62.300 0.163 0.000 0.881 410 V CB 1.207 33.091 31.823 0.102 0.000 0.982 410 V HN 0.387 nan 8.190 nan 0.000 0.451 411 H N 3.156 122.276 119.070 0.083 0.000 2.589 411 H HA 0.668 5.224 4.556 -0.000 0.000 0.335 411 H C -0.111 175.255 175.328 0.063 0.000 1.019 411 H CA -0.294 55.788 56.048 0.056 0.000 1.213 411 H CB 1.595 31.383 29.762 0.043 0.000 1.472 411 H HN 0.754 nan 8.280 nan 0.000 0.508 412 T N 2.047 116.401 114.554 -0.334 0.000 2.918 412 T HA 0.705 5.055 4.350 -0.001 0.000 0.286 412 T C -0.576 173.893 174.700 -0.385 0.000 1.026 412 T CA -0.818 61.126 62.100 -0.261 0.000 1.031 412 T CB 1.777 70.587 68.868 -0.097 0.000 1.046 412 T HN 0.540 nan 8.240 nan 0.000 0.479 413 T N 2.738 117.158 114.554 -0.224 0.000 2.933 413 T HA 0.518 4.868 4.350 -0.001 0.000 0.305 413 T C -0.858 173.791 174.700 -0.086 0.000 1.092 413 T CA -0.750 61.248 62.100 -0.170 0.000 1.008 413 T CB 1.592 70.379 68.868 -0.136 0.000 1.102 413 T HN 0.889 nan 8.240 nan 0.000 0.469 414 M N 4.650 124.179 119.600 -0.118 0.000 2.066 414 M HA 0.525 5.005 4.480 -0.001 0.000 0.340 414 M C -1.532 174.732 176.300 -0.061 0.000 1.053 414 M CA -0.653 54.555 55.300 -0.155 0.000 0.983 414 M CB 0.069 32.420 32.600 -0.416 0.000 1.520 414 M HN 0.493 nan 8.290 nan 0.000 0.428 415 L N 4.866 126.110 121.223 0.034 0.000 2.357 415 L HA 0.384 4.724 4.340 -0.001 0.000 0.273 415 L C 0.604 177.512 176.870 0.063 0.000 1.080 415 L CA -0.913 53.951 54.840 0.040 0.000 0.803 415 L CB 0.777 42.867 42.059 0.050 0.000 1.174 415 L HN 0.798 nan 8.230 nan 0.000 0.443 416 N N 0.692 119.413 118.700 0.035 0.000 2.718 416 N HA -0.154 4.586 4.740 -0.001 0.000 0.268 416 N C -2.303 173.242 175.510 0.058 0.000 0.965 416 N CA 0.159 53.229 53.050 0.034 0.000 0.817 416 N CB -1.368 37.137 38.487 0.030 0.000 0.914 416 N HN 0.426 nan 8.380 nan 0.000 0.558 417 P HA -0.004 nan 4.420 nan 0.000 0.263 417 P C 0.278 177.614 177.300 0.059 0.000 1.195 417 P CA 0.312 63.472 63.100 0.102 0.000 0.762 417 P CB 0.441 32.156 31.700 0.025 0.000 0.799 418 N N 3.342 122.087 118.700 0.075 0.000 2.425 418 N HA 0.252 4.991 4.740 -0.001 0.000 0.268 418 N C -1.368 174.141 175.510 -0.001 0.000 0.991 418 N CA -0.283 52.769 53.050 0.003 0.000 0.931 418 N CB 0.926 39.410 38.487 -0.005 0.000 1.130 418 N HN -0.027 nan 8.380 nan 0.000 0.493 419 V N 3.539 123.412 119.914 -0.069 0.000 2.555 419 V HA 0.331 4.450 4.120 -0.001 0.000 0.302 419 V C -0.746 175.264 176.094 -0.140 0.000 1.038 419 V CA -0.693 61.578 62.300 -0.049 0.000 0.887 419 V CB 1.355 33.150 31.823 -0.048 0.000 0.991 419 V HN 0.663 nan 8.190 nan 0.000 0.434 420 H N 3.551 122.641 119.070 0.033 0.000 2.481 420 H HA 0.595 5.151 4.556 -0.000 0.000 0.333 420 H C -0.441 174.910 175.328 0.039 0.000 1.066 420 H CA -0.357 55.712 56.048 0.035 0.000 1.209 420 H CB 1.562 31.349 29.762 0.042 0.000 1.445 420 H HN 0.516 nan 8.280 nan 0.000 0.488 421 I N 4.744 125.405 120.570 0.151 0.000 2.353 421 I HA 0.148 4.317 4.170 -0.001 0.000 0.293 421 I C 0.274 176.477 176.117 0.143 0.000 0.992 421 I CA 0.014 61.391 61.300 0.127 0.000 1.268 421 I CB 1.144 39.201 38.000 0.095 0.000 1.387 421 I HN 0.601 nan 8.210 nan 0.000 0.478 422 I N 3.789 124.447 120.570 0.147 0.000 5.513 422 I HA 0.338 4.508 4.170 -0.001 0.000 0.233 422 I C 1.398 177.581 176.117 0.111 0.000 0.920 422 I CA 0.089 61.461 61.300 0.120 0.000 1.843 422 I CB -0.262 37.805 38.000 0.111 0.000 1.466 422 I HN 0.623 nan 8.210 nan 0.000 0.469 423 G N -0.457 108.413 108.800 0.117 0.000 3.019 423 G HA2 0.209 4.168 3.960 -0.001 0.000 0.152 423 G HA3 0.209 4.168 3.960 -0.001 0.000 0.152 423 G C 0.530 175.492 174.900 0.104 0.000 1.320 423 G CA -0.036 45.121 45.100 0.095 0.000 1.013 423 G HN 0.371 nan 8.290 nan 0.000 0.593 424 E N 0.435 120.676 120.200 0.069 0.000 2.026 424 E HA -0.133 4.217 4.350 -0.001 0.000 0.206 424 E C 0.001 176.626 176.600 0.041 0.000 1.028 424 E CA 1.579 58.003 56.400 0.039 0.000 0.845 424 E CB -0.042 29.664 29.700 0.009 0.000 0.772 424 E HN 0.334 nan 8.360 nan 0.000 0.462 425 D N -0.377 120.050 120.400 0.044 0.000 2.886 425 D HA 0.437 5.077 4.640 -0.001 0.000 0.355 425 D C -1.040 175.434 176.300 0.290 0.000 1.274 425 D CA -0.007 53.994 54.000 0.001 0.000 0.836 425 D CB 1.076 41.771 40.800 -0.174 0.000 1.109 425 D HN 0.106 nan 8.370 nan 0.000 0.488 426 A N 0.302 123.364 122.820 0.403 0.000 2.475 426 A HA 0.938 5.257 4.320 -0.001 0.000 0.301 426 A C -1.039 176.760 177.584 0.358 0.000 1.059 426 A CA -0.612 51.659 52.037 0.389 0.000 0.710 426 A CB 2.207 21.336 19.000 0.214 0.000 1.288 426 A HN 0.288 nan 8.150 nan 0.000 0.408 427 A N -0.250 122.737 122.820 0.278 0.000 2.586 427 A HA 0.786 5.106 4.320 -0.001 0.000 0.290 427 A C -0.666 177.041 177.584 0.205 0.000 1.086 427 A CA 0.017 52.147 52.037 0.156 0.000 0.665 427 A CB 0.574 19.528 19.000 -0.077 0.000 1.279 427 A HN 2.581 nan 8.150 nan 0.000 0.423 428 C N -0.501 118.918 119.300 0.199 0.000 2.985 428 C HA 0.913 5.373 4.460 -0.001 0.000 0.314 428 C C -0.855 174.273 174.990 0.230 0.000 1.215 428 C CA -0.769 58.377 59.018 0.214 0.000 1.414 428 C CB 0.620 28.451 27.740 0.152 0.000 1.842 428 C HN 1.847 nan 8.230 nan 0.000 0.477 429 V N 1.631 121.694 119.914 0.248 0.000 2.925 429 V HA 0.944 5.064 4.120 -0.001 0.000 0.311 429 V C -0.340 175.869 176.094 0.193 0.000 1.104 429 V CA 0.286 62.733 62.300 0.246 0.000 0.954 429 V CB 2.008 34.025 31.823 0.323 0.000 1.022 429 V HN 1.880 nan 8.190 nan 0.000 0.427 430 A N 5.564 128.481 122.820 0.162 0.000 2.393 430 A HA 1.017 5.337 4.320 -0.001 0.000 0.306 430 A C -1.482 176.160 177.584 0.096 0.000 1.050 430 A CA -0.412 51.633 52.037 0.013 0.000 0.724 430 A CB 1.518 20.530 19.000 0.020 0.000 1.248 430 A HN 1.838 nan 8.150 nan 0.000 0.424 431 Y N -1.169 119.151 120.300 0.033 0.000 2.641 431 Y HA 0.617 5.167 4.550 -0.001 0.000 0.333 431 Y C -1.251 174.660 175.900 0.017 0.000 1.174 431 Y CA -1.467 56.647 58.100 0.022 0.000 1.057 431 Y CB 0.628 39.102 38.460 0.024 0.000 1.322 431 Y HN 0.406 nan 8.280 nan 0.000 0.457 432 V N 2.823 122.852 119.914 0.192 0.000 2.432 432 V HA 0.301 4.421 4.120 -0.001 0.000 0.275 432 V C -0.158 176.084 176.094 0.246 0.000 1.043 432 V CA -0.635 61.741 62.300 0.127 0.000 0.925 432 V CB 1.177 33.047 31.823 0.078 0.000 0.985 432 V HN 0.706 nan 8.190 nan 0.000 0.466 433 K N 4.669 125.202 120.400 0.221 0.000 2.263 433 K HA 0.490 4.810 4.320 -0.001 0.000 0.272 433 K C -1.263 175.400 176.600 0.105 0.000 1.033 433 K CA -0.704 55.714 56.287 0.219 0.000 0.884 433 K CB 0.948 33.609 32.500 0.268 0.000 1.107 433 K HN 0.411 nan 8.250 nan 0.000 0.460 434 L N 3.417 124.677 121.223 0.063 0.000 2.295 434 L HA 0.388 4.728 4.340 -0.001 0.000 0.285 434 L C -0.628 176.258 176.870 0.027 0.000 1.035 434 L CA 0.115 54.982 54.840 0.045 0.000 0.806 434 L CB 1.914 43.990 42.059 0.029 0.000 1.214 434 L HN 0.608 nan 8.230 nan 0.000 0.426 435 T N 3.339 117.940 114.554 0.078 0.000 2.847 435 T HA 0.438 4.788 4.350 -0.001 0.000 0.291 435 T C -0.441 174.383 174.700 0.206 0.000 0.998 435 T CA -0.618 61.551 62.100 0.114 0.000 0.967 435 T CB 1.018 69.968 68.868 0.136 0.000 0.954 435 T HN 0.429 nan 8.240 nan 0.000 0.441 436 Q N 2.946 122.846 119.800 0.166 0.000 2.303 436 Q HA 0.641 4.981 4.340 -0.001 0.000 0.257 436 Q C -0.729 175.404 176.000 0.222 0.000 0.941 436 Q CA -0.667 55.219 55.803 0.139 0.000 0.931 436 Q CB 1.022 29.843 28.738 0.138 0.000 1.215 436 Q HN 0.763 nan 8.270 nan 0.000 0.437 437 F N 0.186 120.188 119.950 0.087 0.000 2.706 437 F HA 0.785 5.312 4.527 -0.000 0.000 0.328 437 F C -1.692 174.167 175.800 0.099 0.000 1.123 437 F CA -1.397 56.651 58.000 0.080 0.000 0.978 437 F CB 1.138 40.173 39.000 0.059 0.000 1.404 437 F HN 0.230 nan 8.300 nan 0.000 0.497 438 L N 0.940 122.343 121.223 0.300 0.000 2.333 438 L HA 0.522 4.862 4.340 -0.001 0.000 0.263 438 L C -0.715 176.352 176.870 0.329 0.000 1.014 438 L CA -0.988 53.967 54.840 0.191 0.000 0.820 438 L CB 1.902 44.030 42.059 0.115 0.000 1.352 438 L HN 0.639 nan 8.230 nan 0.000 0.421 439 D N -0.097 120.450 120.400 0.246 0.000 2.567 439 D HA 0.240 4.880 4.640 -0.001 0.000 0.275 439 D C 0.913 177.286 176.300 0.122 0.000 1.195 439 D CA -0.463 53.659 54.000 0.204 0.000 1.087 439 D CB 0.866 41.775 40.800 0.183 0.000 1.165 439 D HN 0.437 nan 8.370 nan 0.000 0.609 440 R N 0.414 120.967 120.500 0.088 0.000 2.189 440 R HA 0.019 4.359 4.340 -0.001 0.000 0.218 440 R C 0.434 176.767 176.300 0.054 0.000 1.074 440 R CA 0.819 56.954 56.100 0.058 0.000 0.991 440 R CB -0.503 29.822 30.300 0.041 0.000 0.883 440 R HN 0.265 nan 8.270 nan 0.000 0.457 441 N N 0.768 119.508 118.700 0.067 0.000 2.270 441 N HA 0.070 4.809 4.740 -0.001 0.000 0.198 441 N C 0.720 176.261 175.510 0.052 0.000 1.117 441 N CA 0.793 53.876 53.050 0.056 0.000 0.845 441 N CB 0.937 39.461 38.487 0.062 0.000 0.980 441 N HN 0.524 nan 8.380 nan 0.000 0.486 442 G N 1.817 110.654 108.800 0.061 0.000 2.184 442 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.264 442 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.264 442 G C 0.062 174.983 174.900 0.036 0.000 0.975 442 G CA 0.565 45.693 45.100 0.046 0.000 0.642 442 G HN 0.621 nan 8.290 nan 0.000 0.536 443 E N 0.294 120.528 120.200 0.056 0.000 2.398 443 E HA 0.532 4.881 4.350 -0.001 0.000 0.263 443 E C 0.267 176.851 176.600 -0.027 0.000 1.046 443 E CA -0.093 56.312 56.400 0.007 0.000 0.908 443 E CB 1.003 30.742 29.700 0.065 0.000 0.963 443 E HN 0.982 nan 8.360 nan 0.000 0.431 444 A N 4.028 126.734 122.820 -0.190 0.000 2.276 444 A HA 0.347 4.667 4.320 -0.001 0.000 0.316 444 A C -0.844 176.432 177.584 -0.513 0.000 1.229 444 A CA -0.623 51.262 52.037 -0.254 0.000 0.851 444 A CB 0.494 19.387 19.000 -0.179 0.000 1.165 444 A HN 0.681 nan 8.150 nan 0.000 0.513 445 H N 0.787 119.487 119.070 -0.617 0.000 2.747 445 H HA 0.538 5.094 4.556 -0.001 0.000 0.371 445 H C -0.807 174.112 175.328 -0.681 0.000 1.161 445 H CA -0.383 55.262 56.048 -0.672 0.000 1.167 445 H CB 2.443 31.712 29.762 -0.823 0.000 1.732 445 H HN 0.594 nan 8.280 nan 0.000 0.544 446 T N 2.226 116.677 114.554 -0.172 0.000 2.807 446 T HA 0.368 4.718 4.350 -0.001 0.000 0.279 446 T C 0.113 174.889 174.700 0.128 0.000 0.993 446 T CA -0.735 61.349 62.100 -0.027 0.000 0.970 446 T CB 1.885 70.746 68.868 -0.011 0.000 0.950 446 T HN 0.407 nan 8.240 nan 0.000 0.441 447 R N 1.970 122.610 120.500 0.233 0.000 2.778 447 R HA 0.606 4.945 4.340 -0.001 0.000 0.277 447 R C -0.918 175.462 176.300 0.132 0.000 0.977 447 R CA -0.671 55.567 56.100 0.230 0.000 0.950 447 R CB 1.461 31.949 30.300 0.314 0.000 1.165 447 R HN 0.648 nan 8.270 nan 0.000 0.474 448 Q N 1.363 121.220 119.800 0.095 0.000 2.451 448 Q HA 0.545 4.884 4.340 -0.001 0.000 0.281 448 Q C -1.886 174.144 176.000 0.049 0.000 1.099 448 Q CA -0.744 55.099 55.803 0.067 0.000 0.806 448 Q CB 2.227 30.997 28.738 0.053 0.000 1.419 448 Q HN 0.782 nan 8.270 nan 0.000 0.427 449 S N 1.438 117.163 115.700 0.042 0.000 2.542 449 S HA 0.390 4.860 4.470 -0.001 0.000 0.276 449 S C -1.658 172.943 174.600 0.002 0.000 1.148 449 S CA -0.978 57.235 58.200 0.021 0.000 0.886 449 S CB 1.657 64.870 63.200 0.022 0.000 1.109 449 S HN 0.546 nan 8.310 nan 0.000 0.458 450 Q N 1.395 121.176 119.800 -0.032 0.000 2.257 450 Q HA 0.643 4.983 4.340 -0.001 0.000 0.255 450 Q C -0.604 175.301 176.000 -0.158 0.000 0.920 450 Q CA -0.060 55.690 55.803 -0.089 0.000 0.927 450 Q CB 1.319 30.008 28.738 -0.083 0.000 1.229 450 Q HN 0.709 nan 8.270 nan 0.000 0.433 451 E N 0.691 120.685 120.200 -0.342 0.000 2.266 451 E HA 0.639 4.989 4.350 -0.001 0.000 0.268 451 E C -1.061 175.230 176.600 -0.514 0.000 0.879 451 E CA -0.637 55.492 56.400 -0.452 0.000 0.762 451 E CB 2.050 31.381 29.700 -0.616 0.000 1.199 451 E HN 0.425 nan 8.360 nan 0.000 0.422 452 S N 1.681 117.231 115.700 -0.249 0.000 2.557 452 S HA 0.539 5.009 4.470 -0.001 0.000 0.291 452 S C -0.732 173.834 174.600 -0.057 0.000 1.116 452 S CA -0.690 57.437 58.200 -0.122 0.000 0.992 452 S CB 1.314 64.501 63.200 -0.023 0.000 1.028 452 S HN 0.334 nan 8.310 nan 0.000 0.484 453 R N 1.273 121.768 120.500 -0.009 0.000 2.744 453 R HA 0.692 5.031 4.340 -0.001 0.000 0.279 453 R C -1.547 174.694 176.300 -0.098 0.000 0.977 453 R CA -0.751 55.281 56.100 -0.112 0.000 0.906 453 R CB 1.997 32.191 30.300 -0.176 0.000 1.197 453 R HN 0.394 nan 8.270 nan 0.000 0.463 454 V N 2.357 122.159 119.914 -0.187 0.000 2.378 454 V HA 0.390 4.510 4.120 -0.001 0.000 0.288 454 V C -1.013 174.988 176.094 -0.155 0.000 1.016 454 V CA -0.852 61.416 62.300 -0.053 0.000 0.840 454 V CB 1.016 32.872 31.823 0.056 0.000 0.994 454 V HN 0.635 nan 8.190 nan 0.000 0.431 455 W N 2.625 123.969 121.300 0.074 0.000 2.469 455 W HA 0.696 5.356 4.660 -0.000 0.000 0.320 455 W C 0.501 177.210 176.519 0.317 0.000 1.086 455 W CA -0.284 57.140 57.345 0.132 0.000 1.211 455 W CB 1.761 31.182 29.460 -0.065 0.000 1.298 455 W HN 0.508 nan 8.180 nan 0.000 0.525 456 S N 2.486 118.555 115.700 0.615 0.000 2.526 456 S HA 0.457 4.927 4.470 -0.001 0.000 0.293 456 S C -0.997 173.841 174.600 0.396 0.000 1.092 456 S CA -0.940 57.532 58.200 0.453 0.000 0.980 456 S CB 0.908 64.243 63.200 0.224 0.000 1.048 456 S HN 0.449 nan 8.310 nan 0.000 0.483 457 K N 3.802 124.225 120.400 0.038 0.000 2.281 457 K HA 0.402 4.722 4.320 -0.001 0.000 0.272 457 K C -1.000 175.499 176.600 -0.169 0.000 1.048 457 K CA -0.400 55.685 56.287 -0.337 0.000 0.898 457 K CB 0.237 32.139 32.500 -0.996 0.000 1.128 457 K HN 0.536 nan 8.250 nan 0.000 0.460 458 K N 3.449 123.794 120.400 -0.093 0.000 2.324 458 K HA 0.168 4.487 4.320 -0.001 0.000 0.253 458 K C -0.624 175.933 176.600 -0.071 0.000 0.932 458 K CA -0.938 55.313 56.287 -0.059 0.000 0.799 458 K CB 1.825 34.319 32.500 -0.009 0.000 1.154 458 K HN 0.451 nan 8.250 nan 0.000 0.425 459 Q N 0.531 120.291 119.800 -0.067 0.000 2.434 459 Q HA -0.234 4.105 4.340 -0.001 0.000 0.299 459 Q C 0.723 176.673 176.000 -0.084 0.000 1.286 459 Q CA 1.383 57.150 55.803 -0.061 0.000 0.872 459 Q CB -2.171 26.544 28.738 -0.039 0.000 1.193 459 Q HN 1.207 nan 8.270 nan 0.000 0.466 460 G N -1.454 107.268 108.800 -0.130 0.000 2.189 460 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.267 460 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.267 460 G C 0.130 174.907 174.900 -0.205 0.000 0.975 460 G CA 0.534 45.532 45.100 -0.170 0.000 0.644 460 G HN 0.407 nan 8.290 nan 0.000 0.537 461 R N -1.111 119.295 120.500 -0.156 0.000 2.514 461 R HA 0.460 4.799 4.340 -0.001 0.000 0.301 461 R C -0.615 175.665 176.300 -0.035 0.000 0.962 461 R CA -0.880 55.166 56.100 -0.090 0.000 0.882 461 R CB 1.041 31.338 30.300 -0.005 0.000 1.143 461 R HN 0.228 nan 8.270 nan 0.000 0.452 462 W N 3.559 124.879 121.300 0.034 0.000 2.356 462 W HA 0.249 4.908 4.660 -0.001 0.000 0.311 462 W C 0.231 176.923 176.519 0.287 0.000 1.328 462 W CA -0.450 56.960 57.345 0.108 0.000 1.251 462 W CB 0.985 30.394 29.460 -0.084 0.000 1.280 462 W HN 0.248 nan 8.180 nan 0.000 0.524 463 V N 2.129 122.431 119.914 0.646 0.000 2.735 463 V HA 0.485 4.605 4.120 -0.001 0.000 0.310 463 V C -0.431 175.850 176.094 0.312 0.000 1.061 463 V CA -1.730 60.843 62.300 0.455 0.000 0.913 463 V CB 0.973 32.906 31.823 0.183 0.000 1.005 463 V HN 0.592 nan 8.190 nan 0.000 0.428 464 C N 5.034 124.224 119.300 -0.183 0.000 2.482 464 C HA 0.590 5.050 4.460 -0.001 0.000 0.378 464 C C 1.602 176.422 174.990 -0.283 0.000 1.284 464 C CA 0.490 59.090 59.018 -0.696 0.000 1.826 464 C CB -0.168 26.918 27.740 -1.090 0.000 2.473 464 C HN 1.229 nan 8.230 nan 0.000 0.562 465 V N 2.613 122.421 119.914 -0.177 0.000 3.644 465 V HA 0.358 4.477 4.120 -0.001 0.000 0.267 465 V C 0.264 176.362 176.094 0.006 0.000 1.277 465 V CA 0.713 62.982 62.300 -0.052 0.000 1.096 465 V CB -1.179 30.652 31.823 0.013 0.000 0.828 465 V HN 0.969 nan 8.190 nan 0.000 0.446 466 H N -0.967 118.002 119.070 -0.168 0.000 3.123 466 H HA 0.692 5.247 4.556 -0.001 0.000 0.346 466 H C -1.767 173.481 175.328 -0.134 0.000 1.138 466 H CA 0.049 56.022 56.048 -0.125 0.000 1.273 466 H CB 2.092 31.804 29.762 -0.084 0.000 1.926 466 H HN 0.124 nan 8.280 nan 0.000 0.524 467 V N 5.362 124.813 119.914 -0.771 0.000 2.841 467 V HA 0.473 4.592 4.120 -0.001 0.000 0.310 467 V C -1.689 174.124 176.094 -0.469 0.000 1.090 467 V CA -0.371 61.649 62.300 -0.466 0.000 0.930 467 V CB 1.898 33.569 31.823 -0.254 0.000 1.014 467 V HN 1.017 nan 8.190 nan 0.000 0.425 468 H N 5.746 124.672 119.070 -0.240 0.000 2.744 468 H HA 0.640 5.196 4.556 -0.000 0.000 0.339 468 H C -0.567 174.733 175.328 -0.047 0.000 1.004 468 H CA -0.770 55.253 56.048 -0.042 0.000 1.257 468 H CB 1.183 31.014 29.762 0.115 0.000 1.552 468 H HN 0.717 nan 8.280 nan 0.000 0.522 469 R N 2.899 123.550 120.500 0.253 0.000 2.670 469 R HA 0.431 4.771 4.340 -0.001 0.000 0.289 469 R C -1.266 175.139 176.300 0.174 0.000 0.965 469 R CA -0.562 55.612 56.100 0.124 0.000 0.899 469 R CB 1.880 32.209 30.300 0.048 0.000 1.173 469 R HN 0.764 nan 8.270 nan 0.000 0.456 470 S N 1.046 116.790 115.700 0.073 0.000 2.588 470 S HA 0.608 5.077 4.470 -0.001 0.000 0.275 470 S C -0.758 173.853 174.600 0.017 0.000 1.130 470 S CA -0.349 57.883 58.200 0.054 0.000 0.855 470 S CB 1.847 65.063 63.200 0.026 0.000 1.116 470 S HN 0.773 nan 8.310 nan 0.000 0.472 471 T N 0.000 114.563 114.554 0.015 0.000 3.816 471 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 471 T CA 0.000 62.106 62.100 0.010 0.000 1.349 471 T CB 0.000 68.872 68.868 0.006 0.000 0.612 471 T HN 0.000 nan 8.240 nan 0.000 0.658