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_F 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 0.000 175.512 175.510 0.004 0.000 1.280 343 N CA 0.000 53.055 53.050 0.008 0.000 0.885 343 N CB 0.000 38.490 38.487 0.005 0.000 1.341 344 D N -1.245 119.158 120.400 0.005 0.000 2.301 344 D HA 0.160 4.800 4.640 -0.000 0.000 0.206 344 D C 1.220 177.523 176.300 0.006 0.000 0.979 344 D CA 0.674 54.675 54.000 0.002 0.000 0.874 344 D CB 0.310 41.111 40.800 0.002 0.000 0.968 344 D HN 0.144 nan 8.370 nan 0.000 0.510 345 S N -0.555 115.153 115.700 0.013 0.000 2.575 345 S HA 0.013 4.482 4.470 -0.000 0.000 0.215 345 S C 1.457 176.074 174.600 0.029 0.000 0.966 345 S CA 0.185 58.398 58.200 0.021 0.000 0.911 345 S CB 0.127 63.343 63.200 0.025 0.000 0.780 345 S HN 0.241 nan 8.310 nan 0.000 0.514 346 E N 0.848 121.060 120.200 0.020 0.000 2.132 346 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 346 E C 1.977 178.576 176.600 -0.002 0.000 0.951 346 E CA 0.275 56.687 56.400 0.020 0.000 0.843 346 E CB -0.205 29.506 29.700 0.019 0.000 0.807 346 E HN 0.365 nan 8.360 nan 0.000 0.467 347 K N 0.328 120.722 120.400 -0.010 0.000 2.147 347 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 347 K C 1.846 178.427 176.600 -0.033 0.000 1.049 347 K CA 1.231 57.503 56.287 -0.025 0.000 0.936 347 K CB -0.091 32.397 32.500 -0.020 0.000 0.722 347 K HN 0.172 nan 8.250 nan 0.000 0.446 348 A N 0.687 123.495 122.820 -0.019 0.000 1.970 348 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 348 A C 2.012 179.579 177.584 -0.028 0.000 1.170 348 A CA 0.938 52.962 52.037 -0.021 0.000 0.645 348 A CB -0.351 18.647 19.000 -0.004 0.000 0.816 348 A HN 0.478 nan 8.150 nan 0.000 0.447 349 Q N 0.069 119.864 119.800 -0.009 0.000 2.079 349 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 349 Q C 1.853 177.781 176.000 -0.121 0.000 0.974 349 Q CA 1.612 57.415 55.803 0.000 0.000 0.840 349 Q CB -0.091 28.689 28.738 0.070 0.000 0.898 349 Q HN 0.665 nan 8.270 nan 0.000 0.430 350 K N 0.143 120.474 120.400 -0.114 0.000 2.009 350 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 350 K C 2.180 178.658 176.600 -0.204 0.000 1.049 350 K CA 1.762 57.949 56.287 -0.165 0.000 0.929 350 K CB -0.157 32.275 32.500 -0.112 0.000 0.714 350 K HN 0.310 nan 8.250 nan 0.000 0.440 351 Q N 0.885 120.596 119.800 -0.148 0.000 2.112 351 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 351 Q C 1.814 177.693 176.000 -0.202 0.000 0.987 351 Q CA 1.627 57.342 55.803 -0.147 0.000 0.858 351 Q CB -0.159 28.522 28.738 -0.096 0.000 0.905 351 Q HN 0.349 nan 8.270 nan 0.000 0.420 352 D N 0.395 120.668 120.400 -0.212 0.000 2.116 352 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 352 D C 1.918 177.917 176.300 -0.502 0.000 0.998 352 D CA 1.058 54.898 54.000 -0.266 0.000 0.836 352 D CB -0.053 40.642 40.800 -0.176 0.000 0.951 352 D HN 0.198 nan 8.370 nan 0.000 0.449 353 I N 1.217 121.384 120.570 -0.671 0.000 2.127 353 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 353 I C 2.760 178.487 176.117 -0.650 0.000 1.075 353 I CA 0.759 61.507 61.300 -0.920 0.000 1.334 353 I CB -1.352 36.183 38.000 -0.775 0.000 1.040 353 I HN -0.091 nan 8.210 nan 0.000 0.405 354 V N 1.079 120.751 119.914 -0.404 0.000 2.324 354 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 354 V C 2.744 178.672 176.094 -0.278 0.000 1.060 354 V CA 1.778 63.904 62.300 -0.290 0.000 1.042 354 V CB -0.751 30.951 31.823 -0.203 0.000 0.650 354 V HN 0.384 nan 8.190 nan 0.000 0.450 355 R N -0.008 120.333 120.500 -0.266 0.000 2.080 355 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 355 R C 2.370 178.535 176.300 -0.224 0.000 1.137 355 R CA 2.039 58.018 56.100 -0.202 0.000 0.943 355 R CB -0.829 29.372 30.300 -0.164 0.000 0.846 355 R HN 0.616 nan 8.270 nan 0.000 0.431 356 V N -0.577 119.125 119.914 -0.354 0.000 2.295 356 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 356 V C 2.498 178.430 176.094 -0.269 0.000 1.049 356 V CA 2.407 64.485 62.300 -0.370 0.000 1.024 356 V CB -1.559 29.853 31.823 -0.684 0.000 0.648 356 V HN 0.499 nan 8.190 nan 0.000 0.447 357 T N -1.557 112.779 114.554 -0.364 0.000 2.881 357 T HA -0.273 4.077 4.350 -0.000 0.000 0.270 357 T C 1.970 176.642 174.700 -0.047 0.000 1.068 357 T CA 1.954 64.059 62.100 0.007 0.000 1.131 357 T CB -0.467 68.436 68.868 0.058 0.000 0.871 357 T HN 0.552 nan 8.240 nan 0.000 0.479 358 Q N 1.116 120.833 119.800 -0.138 0.000 2.123 358 Q HA 0.003 4.343 4.340 -0.000 0.000 0.199 358 Q C 2.298 178.271 176.000 -0.045 0.000 0.966 358 Q CA 2.085 57.817 55.803 -0.119 0.000 0.845 358 Q CB -1.018 27.641 28.738 -0.132 0.000 0.907 358 Q HN 0.602 nan 8.270 nan 0.000 0.439 359 T N 0.898 115.434 114.554 -0.030 0.000 2.821 359 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 359 T C 1.513 176.259 174.700 0.077 0.000 1.046 359 T CA 1.062 63.171 62.100 0.017 0.000 1.139 359 T CB -0.264 68.610 68.868 0.010 0.000 0.871 359 T HN 0.214 nan 8.240 nan 0.000 0.454 360 L N 0.948 122.242 121.223 0.118 0.000 2.056 360 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 360 L C 2.097 179.079 176.870 0.187 0.000 1.078 360 L CA 1.499 56.459 54.840 0.201 0.000 0.749 360 L CB -0.710 41.531 42.059 0.304 0.000 0.901 360 L HN 0.241 nan 8.230 nan 0.000 0.433 361 L N -0.804 120.487 121.223 0.113 0.000 2.027 361 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 361 L C 2.184 179.092 176.870 0.064 0.000 1.074 361 L CA 1.440 56.328 54.840 0.080 0.000 0.745 361 L CB -0.905 41.153 42.059 -0.001 0.000 0.898 361 L HN 0.260 nan 8.230 nan 0.000 0.433 362 D N 0.299 120.725 120.400 0.044 0.000 2.221 362 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 362 D C 2.135 178.480 176.300 0.076 0.000 0.982 362 D CA 1.314 55.338 54.000 0.040 0.000 0.857 362 D CB -0.027 40.791 40.800 0.031 0.000 0.934 362 D HN 0.326 nan 8.370 nan 0.000 0.475 363 A N 0.818 123.714 122.820 0.127 0.000 1.858 363 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 363 A C 2.352 180.052 177.584 0.192 0.000 1.190 363 A CA 1.043 53.198 52.037 0.197 0.000 0.617 363 A CB -0.749 18.420 19.000 0.281 0.000 0.827 363 A HN 0.206 nan 8.150 nan 0.000 0.443 364 I N -0.345 120.321 120.570 0.160 0.000 2.226 364 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 364 I C 2.710 178.747 176.117 -0.134 0.000 1.100 364 I CA 1.343 62.610 61.300 -0.055 0.000 1.374 364 I CB -0.497 37.492 38.000 -0.018 0.000 1.057 364 I HN 0.221 nan 8.210 nan 0.000 0.413 365 S N 0.667 116.345 115.700 -0.036 0.000 2.372 365 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 365 S C 1.695 176.271 174.600 -0.040 0.000 1.044 365 S CA 1.906 60.085 58.200 -0.035 0.000 1.050 365 S CB -0.408 62.790 63.200 -0.004 0.000 0.901 365 S HN 0.706 nan 8.310 nan 0.000 0.447 366 C N 1.158 120.453 119.300 -0.008 0.000 2.492 366 C HA 0.540 5.000 4.460 -0.000 0.000 0.317 366 C C 0.242 175.239 174.990 0.012 0.000 1.347 366 C CA -1.220 57.801 59.018 0.004 0.000 1.759 366 C CB -1.545 26.215 27.740 0.034 0.000 2.127 366 C HN 0.434 nan 8.230 nan 0.000 0.579 367 K N 1.108 121.470 120.400 -0.063 0.000 3.451 367 K HA -0.223 4.097 4.320 -0.000 0.000 0.273 367 K C -0.561 176.221 176.600 0.303 0.000 0.944 367 K CA 1.184 57.446 56.287 -0.042 0.000 0.734 367 K CB -1.066 31.387 32.500 -0.079 0.000 1.437 367 K HN 0.738 nan 8.250 nan 0.000 0.454 368 D N 0.613 121.243 120.400 0.382 0.000 2.500 368 D HA 0.106 4.746 4.640 -0.000 0.000 0.219 368 D C 0.521 177.104 176.300 0.471 0.000 1.137 368 D CA -0.656 53.560 54.000 0.360 0.000 0.946 368 D CB 0.049 40.986 40.800 0.229 0.000 1.022 368 D HN 0.195 nan 8.370 nan 0.000 0.518 369 F N 2.667 122.783 119.950 0.277 0.000 2.216 369 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 369 F C 1.786 177.587 175.800 0.002 0.000 1.085 369 F CA 1.393 59.319 58.000 -0.124 0.000 1.326 369 F CB 0.297 39.158 39.000 -0.230 0.000 1.027 369 F HN 0.375 nan 8.300 nan 0.000 0.497 370 E N -0.837 119.403 120.200 0.067 0.000 2.077 370 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 370 E C 2.039 178.606 176.600 -0.054 0.000 0.989 370 E CA 1.818 58.206 56.400 -0.021 0.000 0.800 370 E CB -0.266 29.473 29.700 0.064 0.000 0.746 370 E HN 0.327 nan 8.360 nan 0.000 0.452 371 T N 0.087 114.661 114.554 0.033 0.000 2.951 371 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 371 T C 1.407 176.125 174.700 0.030 0.000 1.073 371 T CA 0.667 62.795 62.100 0.047 0.000 1.134 371 T CB -0.248 68.680 68.868 0.101 0.000 0.884 371 T HN 0.250 nan 8.240 nan 0.000 0.479 372 Y N 2.703 122.924 120.300 -0.132 0.000 2.163 372 Y HA -0.190 4.359 4.550 -0.000 0.000 0.288 372 Y C 2.772 178.488 175.900 -0.308 0.000 1.136 372 Y CA 1.814 59.800 58.100 -0.189 0.000 1.147 372 Y CB -0.770 37.489 38.460 -0.335 0.000 0.987 372 Y HN 0.291 nan 8.280 nan 0.000 0.509 373 T N -1.509 112.763 114.554 -0.471 0.000 2.915 373 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 373 T C 2.028 176.571 174.700 -0.262 0.000 1.071 373 T CA 1.393 63.218 62.100 -0.458 0.000 1.132 373 T CB -0.426 68.143 68.868 -0.499 0.000 0.878 373 T HN 0.356 nan 8.240 nan 0.000 0.479 374 R N 0.585 120.980 120.500 -0.176 0.000 2.115 374 R HA 0.191 4.531 4.340 -0.000 0.000 0.226 374 R C 2.173 178.438 176.300 -0.058 0.000 1.100 374 R CA 0.737 56.787 56.100 -0.084 0.000 0.980 374 R CB -0.242 30.038 30.300 -0.033 0.000 0.875 374 R HN 0.435 nan 8.270 nan 0.000 0.445 375 L N -0.378 120.794 121.223 -0.086 0.000 2.375 375 L HA 0.117 4.457 4.340 -0.000 0.000 0.215 375 L C 0.446 177.227 176.870 -0.149 0.000 1.108 375 L CA -0.218 54.617 54.840 -0.008 0.000 0.830 375 L CB 0.439 42.540 42.059 0.069 0.000 0.959 375 L HN 0.124 nan 8.230 nan 0.000 0.457 376 C N 0.317 119.411 119.300 -0.344 0.000 2.319 376 C HA 0.311 4.771 4.460 -0.000 0.000 0.335 376 C C 0.629 175.475 174.990 -0.239 0.000 1.274 376 C CA -1.269 57.505 59.018 -0.406 0.000 1.806 376 C CB 0.995 28.311 27.740 -0.706 0.000 2.329 376 C HN 0.291 nan 8.230 nan 0.000 0.524 377 D N 1.173 121.470 120.400 -0.171 0.000 2.372 377 D HA 0.112 4.752 4.640 -0.000 0.000 0.243 377 D C 1.200 177.456 176.300 -0.073 0.000 1.297 377 D CA 0.283 54.226 54.000 -0.094 0.000 0.958 377 D CB 0.816 41.577 40.800 -0.065 0.000 1.114 377 D HN 0.606 nan 8.370 nan 0.000 0.496 378 T N -1.335 113.196 114.554 -0.038 0.000 3.051 378 T HA -0.016 4.334 4.350 -0.000 0.000 0.255 378 T C 1.276 175.977 174.700 0.002 0.000 1.085 378 T CA 0.657 62.751 62.100 -0.010 0.000 1.109 378 T CB -0.077 68.790 68.868 -0.003 0.000 0.921 378 T HN 0.378 nan 8.240 nan 0.000 0.488 379 S N 0.856 116.549 115.700 -0.011 0.000 2.583 379 S HA 0.354 4.824 4.470 -0.000 0.000 0.239 379 S C 0.412 175.005 174.600 -0.011 0.000 0.966 379 S CA -0.652 57.542 58.200 -0.011 0.000 0.973 379 S CB -0.705 62.485 63.200 -0.017 0.000 0.794 379 S HN 0.437 nan 8.310 nan 0.000 0.463 380 M N 4.140 123.737 119.600 -0.005 0.000 2.251 380 M HA 0.141 4.621 4.480 -0.000 0.000 0.346 380 M C 0.003 176.331 176.300 0.046 0.000 1.499 380 M CA 0.129 55.430 55.300 0.002 0.000 1.128 380 M CB 0.411 32.989 32.600 -0.037 0.000 1.809 380 M HN 0.468 nan 8.290 nan 0.000 0.464 381 T N 2.304 116.897 114.554 0.066 0.000 2.904 381 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 381 T C -0.407 174.359 174.700 0.110 0.000 1.018 381 T CA -0.920 61.219 62.100 0.067 0.000 1.075 381 T CB 1.441 70.324 68.868 0.025 0.000 0.986 381 T HN 0.847 nan 8.240 nan 0.000 0.523 382 C N 3.000 122.277 119.300 -0.039 0.000 2.752 382 C HA 0.654 5.114 4.460 -0.000 0.000 0.360 382 C C -1.540 173.359 174.990 -0.151 0.000 1.081 382 C CA -1.087 57.899 59.018 -0.053 0.000 1.272 382 C CB -0.455 27.389 27.740 0.174 0.000 1.754 382 C HN 0.974 nan 8.230 nan 0.000 0.483 383 F N 5.394 125.267 119.950 -0.127 0.000 2.403 383 F HA 0.567 5.094 4.527 -0.000 0.000 0.355 383 F C 0.304 176.030 175.800 -0.123 0.000 1.119 383 F CA -0.103 57.751 58.000 -0.244 0.000 1.007 383 F CB 1.072 39.643 39.000 -0.714 0.000 1.194 383 F HN 0.781 nan 8.300 nan 0.000 0.443 384 E N 4.223 124.531 120.200 0.179 0.000 2.407 384 E HA 0.360 4.710 4.350 -0.000 0.000 0.279 384 E C -2.803 173.868 176.600 0.119 0.000 1.012 384 E CA -2.086 54.404 56.400 0.150 0.000 0.800 384 E CB 2.093 31.887 29.700 0.157 0.000 1.276 384 E HN 0.117 nan 8.360 nan 0.000 0.452 385 P HA -0.145 nan 4.420 nan 0.000 0.217 385 P C 0.447 177.808 177.300 0.101 0.000 1.148 385 P CA 1.259 64.407 63.100 0.081 0.000 0.828 385 P CB 0.185 31.924 31.700 0.066 0.000 0.783 386 E N -1.102 119.172 120.200 0.123 0.000 2.418 386 E HA 0.011 4.361 4.350 -0.000 0.000 0.197 386 E C 1.766 178.539 176.600 0.288 0.000 1.026 386 E CA 0.818 57.338 56.400 0.201 0.000 0.862 386 E CB -0.560 29.219 29.700 0.131 0.000 0.799 386 E HN 0.200 nan 8.360 nan 0.000 0.518 387 A N -0.165 122.758 122.820 0.171 0.000 2.303 387 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 387 A C 0.725 178.327 177.584 0.029 0.000 1.205 387 A CA -0.184 51.876 52.037 0.039 0.000 0.875 387 A CB -0.068 18.882 19.000 -0.084 0.000 0.910 387 A HN 0.232 nan 8.150 nan 0.000 0.501 388 L N -1.801 119.457 121.223 0.059 0.000 3.717 388 L HA -0.287 4.053 4.340 -0.000 0.000 0.414 388 L C 1.153 178.038 176.870 0.025 0.000 1.228 388 L CA 0.355 55.218 54.840 0.038 0.000 0.918 388 L CB -2.261 39.818 42.059 0.034 0.000 1.865 388 L HN 0.977 nan 8.230 nan 0.000 0.922 389 G N -1.743 107.077 108.800 0.034 0.000 2.157 389 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 389 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 389 G C 0.221 175.189 174.900 0.114 0.000 0.979 389 G CA 0.322 45.435 45.100 0.022 0.000 0.650 389 G HN 0.479 nan 8.290 nan 0.000 0.529 390 N N -0.179 118.584 118.700 0.104 0.000 2.492 390 N HA 0.489 5.229 4.740 -0.000 0.000 0.289 390 N C -0.363 175.181 175.510 0.057 0.000 1.133 390 N CA -0.518 52.568 53.050 0.061 0.000 0.961 390 N CB 1.689 40.137 38.487 -0.065 0.000 1.186 390 N HN 0.192 nan 8.380 nan 0.000 0.493 391 L N 3.475 124.646 121.223 -0.087 0.000 2.259 391 L HA 0.332 4.671 4.340 -0.000 0.000 0.288 391 L C -0.401 176.290 176.870 -0.298 0.000 1.051 391 L CA -0.559 54.041 54.840 -0.399 0.000 0.824 391 L CB 0.239 41.983 42.059 -0.526 0.000 1.206 391 L HN 0.321 nan 8.230 nan 0.000 0.429 392 I N 3.995 124.380 120.570 -0.308 0.000 2.581 392 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 392 I C 0.345 176.361 176.117 -0.169 0.000 1.047 392 I CA -0.191 60.924 61.300 -0.308 0.000 1.374 392 I CB 1.202 38.914 38.000 -0.480 0.000 1.423 392 I HN 0.506 nan 8.210 nan 0.000 0.549 393 E N 2.794 122.924 120.200 -0.117 0.000 2.222 393 E HA 0.606 4.956 4.350 -0.000 0.000 0.267 393 E C 0.084 176.696 176.600 0.021 0.000 0.884 393 E CA -0.343 56.032 56.400 -0.043 0.000 0.764 393 E CB 2.171 31.841 29.700 -0.051 0.000 1.169 393 E HN 0.833 nan 8.360 nan 0.000 0.413 394 G N 1.572 110.409 108.800 0.062 0.000 2.829 394 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.628 394 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.628 394 G C 0.644 175.677 174.900 0.222 0.000 1.412 394 G CA -0.197 44.967 45.100 0.107 0.000 0.864 394 G HN 0.504 nan 8.290 nan 0.000 0.544 395 I N -0.314 120.406 120.570 0.250 0.000 2.480 395 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 395 I C 2.541 178.915 176.117 0.428 0.000 1.124 395 I CA 1.249 62.802 61.300 0.421 0.000 1.444 395 I CB -0.332 37.851 38.000 0.305 0.000 1.098 395 I HN 0.726 nan 8.210 nan 0.000 0.428 396 E N 1.726 122.099 120.200 0.289 0.000 2.149 396 E HA -0.346 4.004 4.350 -0.000 0.000 0.215 396 E C 1.978 178.698 176.600 0.199 0.000 1.055 396 E CA 2.102 58.633 56.400 0.219 0.000 0.870 396 E CB -0.694 29.096 29.700 0.150 0.000 0.764 396 E HN 0.463 nan 8.360 nan 0.000 0.463 397 F N 0.210 120.177 119.950 0.027 0.000 2.250 397 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 397 F C 2.166 178.003 175.800 0.062 0.000 1.077 397 F CA 1.923 59.902 58.000 -0.034 0.000 1.348 397 F CB -0.090 38.808 39.000 -0.170 0.000 1.040 397 F HN 0.206 nan 8.300 nan 0.000 0.509 398 H N -0.117 119.146 119.070 0.322 0.000 2.462 398 H HA -0.051 4.505 4.556 -0.000 0.000 0.292 398 H C 2.392 177.925 175.328 0.342 0.000 1.049 398 H CA 1.251 57.503 56.048 0.341 0.000 1.334 398 H CB -0.507 29.515 29.762 0.433 0.000 1.404 398 H HN 0.342 nan 8.280 nan 0.000 0.544 399 R N 0.543 121.192 120.500 0.247 0.000 2.112 399 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 399 R C 2.056 178.406 176.300 0.084 0.000 1.137 399 R CA 1.885 57.934 56.100 -0.085 0.000 0.944 399 R CB -0.732 29.348 30.300 -0.367 0.000 0.857 399 R HN 0.161 nan 8.270 nan 0.000 0.435 400 F N 0.758 120.614 119.950 -0.157 0.000 2.094 400 F HA -0.320 4.207 4.527 -0.000 0.000 0.296 400 F C 1.201 176.803 175.800 -0.331 0.000 1.070 400 F CA 2.045 59.842 58.000 -0.339 0.000 1.255 400 F CB -0.464 38.151 39.000 -0.640 0.000 1.000 400 F HN 0.181 nan 8.300 nan 0.000 0.490 401 Y N -2.158 118.208 120.300 0.109 0.000 2.465 401 Y HA 0.098 4.648 4.550 -0.000 0.000 0.311 401 Y C 0.465 176.259 175.900 -0.177 0.000 1.204 401 Y CA -0.100 57.975 58.100 -0.042 0.000 1.272 401 Y CB -0.809 37.656 38.460 0.008 0.000 1.083 401 Y HN -0.018 nan 8.280 nan 0.000 0.508 402 F N 0.025 119.923 119.950 -0.087 0.000 2.850 402 F HA 0.288 4.815 4.527 -0.000 0.000 0.329 402 F C -0.467 175.245 175.800 -0.146 0.000 1.182 402 F CA -0.904 57.051 58.000 -0.075 0.000 1.270 402 F CB 0.493 39.477 39.000 -0.026 0.000 0.979 402 F HN -0.067 nan 8.300 nan 0.000 0.506 403 D N 0.267 120.603 120.400 -0.107 0.000 2.696 403 D HA 0.626 5.266 4.640 -0.000 0.000 0.251 403 D C 0.393 176.583 176.300 -0.184 0.000 1.188 403 D CA 0.089 53.996 54.000 -0.155 0.000 0.876 403 D CB 1.967 42.623 40.800 -0.240 0.000 1.334 403 D HN 0.351 nan 8.370 nan 0.000 0.540 404 G N 1.963 110.690 108.800 -0.121 0.000 2.302 404 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.276 404 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.276 404 G C 0.298 175.153 174.900 -0.076 0.000 1.316 404 G CA -0.849 44.183 45.100 -0.113 0.000 0.988 404 G HN 0.324 nan 8.290 nan 0.000 0.479 405 N N 1.419 120.076 118.700 -0.072 0.000 2.659 405 N HA -0.166 4.574 4.740 -0.000 0.000 0.199 405 N C 1.306 176.792 175.510 -0.039 0.000 1.116 405 N CA 1.629 54.650 53.050 -0.049 0.000 0.940 405 N CB -0.461 37.997 38.487 -0.047 0.000 0.962 405 N HN 0.617 nan 8.380 nan 0.000 0.451 406 R N -0.181 120.291 120.500 -0.047 0.000 3.840 406 R HA -0.235 4.104 4.340 -0.000 0.000 0.475 406 R C 0.315 176.594 176.300 -0.035 0.000 0.241 406 R CA 0.646 56.725 56.100 -0.035 0.000 1.492 406 R CB -1.281 29.012 30.300 -0.012 0.000 1.021 406 R HN 0.230 nan 8.270 nan 0.000 0.556 407 K N 2.761 123.150 120.400 -0.017 0.000 2.453 407 K HA -0.025 4.295 4.320 -0.000 0.000 0.280 407 K C 0.300 176.900 176.600 0.001 0.000 1.045 407 K CA 0.446 56.729 56.287 -0.005 0.000 1.059 407 K CB 0.104 32.611 32.500 0.013 0.000 0.901 407 K HN 0.267 nan 8.250 nan 0.000 0.475 408 N N 4.829 123.531 118.700 0.004 0.000 2.575 408 N HA -0.017 4.723 4.740 -0.000 0.000 0.275 408 N C -0.819 174.713 175.510 0.037 0.000 1.202 408 N CA 0.051 53.107 53.050 0.010 0.000 0.945 408 N CB 0.659 39.143 38.487 -0.004 0.000 1.247 408 N HN 0.593 nan 8.380 nan 0.000 0.510 409 Q N -1.413 118.412 119.800 0.042 0.000 2.468 409 Q HA -0.138 4.202 4.340 -0.000 0.000 0.289 409 Q C -0.756 175.298 176.000 0.090 0.000 1.299 409 Q CA 0.392 56.228 55.803 0.055 0.000 0.838 409 Q CB -1.925 26.839 28.738 0.044 0.000 1.195 409 Q HN 0.168 nan 8.270 nan 0.000 0.456 410 V N -0.148 119.828 119.914 0.105 0.000 2.881 410 V HA 0.654 4.774 4.120 -0.000 0.000 0.316 410 V C -0.318 175.882 176.094 0.178 0.000 1.070 410 V CA -0.767 61.624 62.300 0.151 0.000 0.976 410 V CB 1.886 33.792 31.823 0.137 0.000 1.038 410 V HN 0.368 nan 8.190 nan 0.000 0.446 411 H N 1.293 120.399 119.070 0.061 0.000 2.924 411 H HA 0.585 5.141 4.556 -0.000 0.000 0.333 411 H C -0.325 175.027 175.328 0.040 0.000 0.979 411 H CA -0.164 55.905 56.048 0.036 0.000 1.326 411 H CB 1.422 31.195 29.762 0.019 0.000 1.600 411 H HN 0.837 nan 8.280 nan 0.000 0.520 412 T N 2.017 116.373 114.554 -0.330 0.000 2.895 412 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 412 T C -0.377 174.107 174.700 -0.361 0.000 1.014 412 T CA -0.795 61.167 62.100 -0.229 0.000 1.037 412 T CB 1.694 70.508 68.868 -0.089 0.000 1.006 412 T HN 0.512 nan 8.240 nan 0.000 0.468 413 T N 3.433 117.879 114.554 -0.180 0.000 2.879 413 T HA 0.454 4.803 4.350 -0.000 0.000 0.290 413 T C -0.528 174.143 174.700 -0.049 0.000 0.993 413 T CA -0.678 61.344 62.100 -0.130 0.000 0.975 413 T CB 1.281 70.114 68.868 -0.057 0.000 0.981 413 T HN 0.841 nan 8.240 nan 0.000 0.439 414 M N 5.782 125.333 119.600 -0.082 0.000 2.077 414 M HA 0.458 4.938 4.480 -0.000 0.000 0.348 414 M C -1.128 175.156 176.300 -0.026 0.000 1.252 414 M CA -0.490 54.758 55.300 -0.087 0.000 1.096 414 M CB 0.025 32.439 32.600 -0.310 0.000 1.568 414 M HN 0.513 nan 8.290 nan 0.000 0.456 415 L N 3.796 125.053 121.223 0.058 0.000 2.454 415 L HA 0.323 4.663 4.340 -0.000 0.000 0.256 415 L C 0.823 177.728 176.870 0.058 0.000 1.136 415 L CA -0.998 53.870 54.840 0.046 0.000 0.804 415 L CB 0.256 42.347 42.059 0.055 0.000 1.181 415 L HN 0.730 nan 8.230 nan 0.000 0.469 416 N N 1.454 120.173 118.700 0.032 0.000 3.044 416 N HA -0.136 4.604 4.740 -0.000 0.000 0.308 416 N C -2.284 173.256 175.510 0.050 0.000 1.097 416 N CA 0.055 53.121 53.050 0.026 0.000 0.828 416 N CB -0.878 37.622 38.487 0.023 0.000 0.968 416 N HN 0.327 nan 8.380 nan 0.000 0.623 417 P HA 0.058 nan 4.420 nan 0.000 0.268 417 P C 0.119 177.436 177.300 0.028 0.000 1.205 417 P CA 0.190 63.325 63.100 0.057 0.000 0.771 417 P CB 0.611 32.295 31.700 -0.027 0.000 0.858 418 N N 2.409 121.138 118.700 0.049 0.000 2.504 418 N HA 0.265 5.005 4.740 -0.000 0.000 0.280 418 N C -1.429 174.061 175.510 -0.033 0.000 1.052 418 N CA -0.267 52.772 53.050 -0.019 0.000 0.887 418 N CB 1.183 39.663 38.487 -0.011 0.000 1.323 418 N HN -0.066 nan 8.380 nan 0.000 0.509 419 V N 2.876 122.724 119.914 -0.110 0.000 2.975 419 V HA 0.527 4.647 4.120 -0.000 0.000 0.318 419 V C -0.308 175.641 176.094 -0.241 0.000 1.077 419 V CA -0.650 61.593 62.300 -0.096 0.000 1.000 419 V CB 1.905 33.672 31.823 -0.093 0.000 1.066 419 V HN 0.617 nan 8.190 nan 0.000 0.452 420 H N 2.255 121.338 119.070 0.021 0.000 2.759 420 H HA 0.494 5.050 4.556 -0.000 0.000 0.354 420 H C -1.253 174.100 175.328 0.041 0.000 1.074 420 H CA -0.564 55.505 56.048 0.034 0.000 1.226 420 H CB 2.165 31.957 29.762 0.049 0.000 1.648 420 H HN 0.296 nan 8.280 nan 0.000 0.529 421 I N 4.502 125.162 120.570 0.151 0.000 2.437 421 I HA 0.292 4.462 4.170 -0.000 0.000 0.298 421 I C 0.513 176.715 176.117 0.142 0.000 0.984 421 I CA -0.528 60.849 61.300 0.129 0.000 1.214 421 I CB 1.375 39.429 38.000 0.090 0.000 1.365 421 I HN 0.524 nan 8.210 nan 0.000 0.469 422 I N 4.847 125.507 120.570 0.150 0.000 2.787 422 I HA 0.459 4.629 4.170 -0.000 0.000 0.275 422 I C 0.417 176.608 176.117 0.123 0.000 1.371 422 I CA -0.239 61.135 61.300 0.123 0.000 0.949 422 I CB 1.037 39.108 38.000 0.117 0.000 1.407 422 I HN 0.830 nan 8.210 nan 0.000 0.557 423 G N 3.278 112.141 108.800 0.105 0.000 2.466 423 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 423 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 423 G C 0.011 174.978 174.900 0.112 0.000 1.237 423 G CA 0.169 45.323 45.100 0.089 0.000 0.954 423 G HN 0.574 nan 8.290 nan 0.000 0.580 424 E N -0.368 119.886 120.200 0.090 0.000 2.714 424 E HA 0.363 4.713 4.350 -0.000 0.000 0.219 424 E C 0.148 176.762 176.600 0.024 0.000 0.979 424 E CA 0.547 57.003 56.400 0.094 0.000 1.092 424 E CB 0.340 30.066 29.700 0.043 0.000 1.049 424 E HN 0.381 nan 8.360 nan 0.000 0.487 425 D N -0.294 120.120 120.400 0.023 0.000 2.516 425 D HA 0.222 4.862 4.640 -0.000 0.000 0.241 425 D C -0.584 175.756 176.300 0.068 0.000 1.246 425 D CA 0.041 53.925 54.000 -0.194 0.000 0.808 425 D CB 1.661 42.361 40.800 -0.168 0.000 1.147 425 D HN 0.105 nan 8.370 nan 0.000 0.527 426 A N 0.879 123.901 122.820 0.335 0.000 2.353 426 A HA 0.872 5.192 4.320 -0.000 0.000 0.299 426 A C -0.967 176.869 177.584 0.419 0.000 1.089 426 A CA -0.523 51.766 52.037 0.419 0.000 0.736 426 A CB 1.277 20.411 19.000 0.223 0.000 1.195 426 A HN 0.110 nan 8.150 nan 0.000 0.447 427 A N 0.805 123.878 122.820 0.422 0.000 2.572 427 A HA 0.784 5.103 4.320 -0.000 0.000 0.295 427 A C -0.424 177.320 177.584 0.267 0.000 1.072 427 A CA -0.051 52.121 52.037 0.225 0.000 0.691 427 A CB 0.818 19.809 19.000 -0.014 0.000 1.291 427 A HN 2.369 nan 8.150 nan 0.000 0.404 428 C N 0.410 119.853 119.300 0.238 0.000 2.563 428 C HA 0.903 5.363 4.460 -0.000 0.000 0.314 428 C C -0.598 174.548 174.990 0.260 0.000 1.199 428 C CA -0.797 58.384 59.018 0.272 0.000 1.564 428 C CB 0.432 28.293 27.740 0.202 0.000 2.173 428 C HN 1.411 nan 8.230 nan 0.000 0.485 429 V N 3.220 123.309 119.914 0.290 0.000 2.588 429 V HA 0.883 5.002 4.120 -0.000 0.000 0.304 429 V C -0.055 176.188 176.094 0.247 0.000 1.042 429 V CA 0.225 62.673 62.300 0.247 0.000 0.877 429 V CB 1.712 33.674 31.823 0.232 0.000 0.996 429 V HN 1.639 nan 8.190 nan 0.000 0.425 430 A N 6.410 129.341 122.820 0.184 0.000 2.343 430 A HA 0.989 5.309 4.320 -0.000 0.000 0.316 430 A C -1.347 176.297 177.584 0.101 0.000 1.104 430 A CA -0.463 51.603 52.037 0.047 0.000 0.768 430 A CB 1.301 20.318 19.000 0.028 0.000 1.213 430 A HN 1.611 nan 8.150 nan 0.000 0.456 431 Y N -0.844 119.473 120.300 0.028 0.000 2.638 431 Y HA 0.689 5.239 4.550 -0.000 0.000 0.335 431 Y C -1.111 174.795 175.900 0.011 0.000 1.155 431 Y CA -1.550 56.558 58.100 0.014 0.000 1.046 431 Y CB 0.795 39.262 38.460 0.012 0.000 1.303 431 Y HN 0.376 nan 8.280 nan 0.000 0.460 432 V N 2.564 122.574 119.914 0.159 0.000 2.439 432 V HA 0.350 4.470 4.120 -0.000 0.000 0.282 432 V C -0.326 175.899 176.094 0.219 0.000 1.039 432 V CA -0.783 61.570 62.300 0.089 0.000 0.913 432 V CB 1.312 33.170 31.823 0.057 0.000 0.983 432 V HN 0.725 nan 8.190 nan 0.000 0.460 433 K N 4.586 125.093 120.400 0.179 0.000 2.293 433 K HA 0.530 4.850 4.320 -0.000 0.000 0.267 433 K C -1.482 175.179 176.600 0.101 0.000 1.010 433 K CA -0.720 55.689 56.287 0.203 0.000 0.875 433 K CB 1.152 33.814 32.500 0.270 0.000 1.106 433 K HN 0.424 nan 8.250 nan 0.000 0.450 434 L N 3.294 124.557 121.223 0.067 0.000 2.295 434 L HA 0.401 4.741 4.340 -0.000 0.000 0.285 434 L C -0.595 176.295 176.870 0.033 0.000 1.035 434 L CA 0.098 54.964 54.840 0.043 0.000 0.806 434 L CB 1.934 44.011 42.059 0.030 0.000 1.214 434 L HN 0.610 nan 8.230 nan 0.000 0.426 435 T N 3.520 118.105 114.554 0.052 0.000 2.812 435 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 435 T C -0.521 174.204 174.700 0.041 0.000 0.990 435 T CA -0.637 61.510 62.100 0.078 0.000 0.960 435 T CB 1.282 70.244 68.868 0.156 0.000 0.948 435 T HN 0.443 nan 8.240 nan 0.000 0.438 436 Q N 2.543 122.373 119.800 0.050 0.000 2.271 436 Q HA 0.723 5.063 4.340 -0.000 0.000 0.258 436 Q C -0.973 175.059 176.000 0.053 0.000 0.936 436 Q CA -0.840 54.935 55.803 -0.045 0.000 0.909 436 Q CB 1.556 30.315 28.738 0.034 0.000 1.253 436 Q HN 0.721 nan 8.270 nan 0.000 0.440 437 F N -0.635 119.354 119.950 0.066 0.000 2.686 437 F HA 0.658 5.185 4.527 -0.000 0.000 0.311 437 F C -2.261 173.553 175.800 0.024 0.000 1.128 437 F CA -1.734 56.296 58.000 0.050 0.000 0.946 437 F CB 0.557 39.592 39.000 0.059 0.000 1.336 437 F HN 0.202 nan 8.300 nan 0.000 0.457 438 L N 1.569 123.024 121.223 0.387 0.000 2.329 438 L HA 0.713 5.053 4.340 -0.000 0.000 0.279 438 L C -0.633 176.426 176.870 0.315 0.000 1.014 438 L CA -0.300 54.689 54.840 0.248 0.000 0.814 438 L CB 0.936 43.051 42.059 0.093 0.000 1.257 438 L HN 0.611 nan 8.230 nan 0.000 0.424 439 D N 0.154 120.727 120.400 0.289 0.000 2.595 439 D HA 0.467 5.107 4.640 -0.000 0.000 0.268 439 D C 1.017 177.376 176.300 0.099 0.000 1.181 439 D CA -0.565 53.544 54.000 0.182 0.000 1.085 439 D CB 0.813 41.767 40.800 0.256 0.000 1.186 439 D HN 0.408 nan 8.370 nan 0.000 0.621 440 R N -0.170 120.372 120.500 0.069 0.000 2.398 440 R HA -0.288 4.052 4.340 -0.000 0.000 0.233 440 R C 0.972 177.296 176.300 0.040 0.000 1.022 440 R CA 2.139 58.266 56.100 0.045 0.000 0.855 440 R CB -0.663 29.666 30.300 0.049 0.000 0.962 440 R HN 0.393 nan 8.270 nan 0.000 0.416 441 N N -1.716 117.013 118.700 0.048 0.000 2.282 441 N HA 0.079 4.819 4.740 -0.000 0.000 0.185 441 N C 0.976 176.500 175.510 0.023 0.000 1.099 441 N CA 1.088 54.157 53.050 0.032 0.000 0.878 441 N CB 1.739 40.245 38.487 0.031 0.000 0.993 441 N HN 0.554 nan 8.380 nan 0.000 0.481 442 G N 1.265 110.081 108.800 0.026 0.000 2.273 442 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.162 442 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.162 442 G C -0.027 174.861 174.900 -0.020 0.000 1.006 442 G CA -0.160 44.947 45.100 0.010 0.000 0.704 442 G HN 0.349 nan 8.290 nan 0.000 0.487 443 E N 0.953 121.131 120.200 -0.037 0.000 2.425 443 E HA 0.496 4.846 4.350 -0.000 0.000 0.258 443 E C 0.084 176.530 176.600 -0.258 0.000 1.151 443 E CA 0.407 56.716 56.400 -0.152 0.000 0.958 443 E CB 1.155 30.757 29.700 -0.164 0.000 0.968 443 E HN 1.176 nan 8.360 nan 0.000 0.451 444 A N 3.070 125.645 122.820 -0.408 0.000 2.303 444 A HA 0.530 4.850 4.320 -0.000 0.000 0.320 444 A C -0.969 176.239 177.584 -0.627 0.000 1.192 444 A CA -0.716 51.093 52.037 -0.380 0.000 0.821 444 A CB 0.724 19.598 19.000 -0.210 0.000 1.188 444 A HN 0.652 nan 8.150 nan 0.000 0.492 445 H N 0.518 119.357 119.070 -0.384 0.000 2.895 445 H HA 0.564 5.120 4.556 -0.000 0.000 0.373 445 H C -0.906 173.922 175.328 -0.833 0.000 1.174 445 H CA -0.480 55.245 56.048 -0.539 0.000 1.144 445 H CB 2.171 31.684 29.762 -0.415 0.000 1.793 445 H HN 0.547 nan 8.280 nan 0.000 0.551 446 T N 2.125 116.496 114.554 -0.305 0.000 2.792 446 T HA 0.399 4.749 4.350 -0.000 0.000 0.280 446 T C 0.316 174.955 174.700 -0.102 0.000 0.990 446 T CA -0.725 61.235 62.100 -0.233 0.000 0.960 446 T CB 1.525 70.336 68.868 -0.095 0.000 0.939 446 T HN 0.351 nan 8.240 nan 0.000 0.439 447 R N 2.430 122.923 120.500 -0.012 0.000 2.532 447 R HA 0.510 4.850 4.340 -0.000 0.000 0.295 447 R C -0.669 175.680 176.300 0.082 0.000 0.968 447 R CA -0.637 55.539 56.100 0.127 0.000 0.916 447 R CB 1.084 31.578 30.300 0.322 0.000 1.124 447 R HN 0.619 nan 8.270 nan 0.000 0.463 448 Q N 2.250 122.090 119.800 0.067 0.000 2.394 448 Q HA 0.496 4.836 4.340 -0.000 0.000 0.273 448 Q C -1.776 174.250 176.000 0.045 0.000 1.089 448 Q CA -0.709 55.123 55.803 0.050 0.000 0.812 448 Q CB 2.049 30.805 28.738 0.031 0.000 1.353 448 Q HN 0.807 nan 8.270 nan 0.000 0.438 449 S N 2.113 117.836 115.700 0.037 0.000 2.533 449 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 449 S C -1.463 173.123 174.600 -0.023 0.000 1.143 449 S CA -0.992 57.218 58.200 0.017 0.000 0.891 449 S CB 1.777 64.997 63.200 0.034 0.000 1.105 449 S HN 0.579 nan 8.310 nan 0.000 0.468 450 Q N 1.450 121.212 119.800 -0.062 0.000 2.303 450 Q HA 0.573 4.913 4.340 -0.000 0.000 0.257 450 Q C -0.629 175.245 176.000 -0.209 0.000 0.941 450 Q CA -0.003 55.719 55.803 -0.135 0.000 0.931 450 Q CB 1.231 29.896 28.738 -0.122 0.000 1.215 450 Q HN 0.694 nan 8.270 nan 0.000 0.437 451 E N 0.832 120.788 120.200 -0.407 0.000 2.256 451 E HA 0.688 5.038 4.350 -0.000 0.000 0.267 451 E C -0.920 175.375 176.600 -0.508 0.000 0.892 451 E CA -0.732 55.383 56.400 -0.475 0.000 0.775 451 E CB 2.017 31.366 29.700 -0.584 0.000 1.207 451 E HN 0.406 nan 8.360 nan 0.000 0.420 452 S N 1.456 117.013 115.700 -0.238 0.000 2.538 452 S HA 0.552 5.021 4.470 -0.000 0.000 0.288 452 S C -0.721 173.867 174.600 -0.020 0.000 1.108 452 S CA -0.775 57.368 58.200 -0.095 0.000 0.971 452 S CB 1.431 64.606 63.200 -0.042 0.000 1.041 452 S HN 0.335 nan 8.310 nan 0.000 0.483 453 R N 1.187 121.734 120.500 0.079 0.000 2.673 453 R HA 0.650 4.990 4.340 -0.000 0.000 0.281 453 R C -1.624 174.698 176.300 0.036 0.000 0.991 453 R CA -0.718 55.387 56.100 0.008 0.000 0.896 453 R CB 2.050 32.411 30.300 0.103 0.000 1.201 453 R HN 0.396 nan 8.270 nan 0.000 0.457 454 V N 2.656 122.504 119.914 -0.109 0.000 2.384 454 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 454 V C -0.957 175.051 176.094 -0.143 0.000 1.020 454 V CA -0.741 61.572 62.300 0.021 0.000 0.850 454 V CB 1.056 32.945 31.823 0.108 0.000 0.987 454 V HN 0.627 nan 8.190 nan 0.000 0.436 455 W N 2.477 123.858 121.300 0.135 0.000 2.570 455 W HA 0.708 5.368 4.660 0.000 0.000 0.337 455 W C 0.370 177.133 176.519 0.407 0.000 1.067 455 W CA -0.458 57.023 57.345 0.227 0.000 1.229 455 W CB 1.809 31.325 29.460 0.092 0.000 1.355 455 W HN 0.482 nan 8.180 nan 0.000 0.555 456 S N 2.198 118.287 115.700 0.649 0.000 2.594 456 S HA 0.340 4.810 4.470 -0.000 0.000 0.296 456 S C -0.889 173.822 174.600 0.185 0.000 1.124 456 S CA -0.895 57.527 58.200 0.371 0.000 1.011 456 S CB 0.688 63.986 63.200 0.164 0.000 1.016 456 S HN 0.457 nan 8.310 nan 0.000 0.485 457 K N 4.052 124.263 120.400 -0.314 0.000 2.171 457 K HA 0.210 4.530 4.320 -0.000 0.000 0.274 457 K C -0.590 175.828 176.600 -0.303 0.000 1.110 457 K CA -0.037 55.834 56.287 -0.693 0.000 0.952 457 K CB 0.014 31.779 32.500 -1.225 0.000 1.309 457 K HN 0.468 nan 8.250 nan 0.000 0.414 458 K N 2.935 123.243 120.400 -0.153 0.000 2.292 458 K HA 0.043 4.363 4.320 -0.000 0.000 0.270 458 K C -0.604 175.943 176.600 -0.088 0.000 1.062 458 K CA -0.268 55.965 56.287 -0.091 0.000 0.916 458 K CB 1.052 33.532 32.500 -0.034 0.000 1.166 458 K HN 0.529 nan 8.250 nan 0.000 0.458 459 Q N 1.844 121.587 119.800 -0.095 0.000 2.459 459 Q HA -0.301 4.039 4.340 -0.000 0.000 0.322 459 Q C 0.451 176.398 176.000 -0.088 0.000 1.427 459 Q CA 0.658 56.415 55.803 -0.076 0.000 0.861 459 Q CB -1.351 27.358 28.738 -0.048 0.000 1.137 459 Q HN 1.152 nan 8.270 nan 0.000 0.394 460 G N 0.109 108.828 108.800 -0.135 0.000 3.757 460 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.215 460 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.215 460 G C -0.039 174.751 174.900 -0.184 0.000 1.411 460 G CA 0.128 45.144 45.100 -0.140 0.000 0.896 460 G HN 0.451 nan 8.290 nan 0.000 0.581 461 R N 0.139 120.575 120.500 -0.106 0.000 2.390 461 R HA 0.416 4.756 4.340 -0.000 0.000 0.291 461 R C -0.482 175.811 176.300 -0.011 0.000 1.070 461 R CA -0.512 55.566 56.100 -0.037 0.000 1.014 461 R CB 0.661 30.983 30.300 0.036 0.000 1.007 461 R HN 0.351 nan 8.270 nan 0.000 0.466 462 W N 2.904 124.253 121.300 0.082 0.000 2.253 462 W HA 0.250 4.910 4.660 -0.000 0.000 0.322 462 W C 0.168 176.882 176.519 0.324 0.000 1.342 462 W CA -0.224 57.236 57.345 0.191 0.000 1.218 462 W CB 0.815 30.351 29.460 0.126 0.000 1.205 462 W HN 0.261 nan 8.180 nan 0.000 0.551 463 V N 1.388 121.654 119.914 0.586 0.000 2.841 463 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 463 V C -0.546 175.574 176.094 0.043 0.000 1.090 463 V CA -1.741 60.745 62.300 0.310 0.000 0.930 463 V CB 0.904 32.789 31.823 0.104 0.000 1.014 463 V HN 0.623 nan 8.190 nan 0.000 0.425 464 C N 4.503 123.527 119.300 -0.460 0.000 2.566 464 C HA 0.541 5.001 4.460 -0.000 0.000 0.393 464 C C 1.783 176.548 174.990 -0.375 0.000 1.309 464 C CA 0.561 59.078 59.018 -0.836 0.000 1.801 464 C CB -0.239 26.849 27.740 -1.087 0.000 2.493 464 C HN 1.064 nan 8.230 nan 0.000 0.575 465 V N 2.899 122.661 119.914 -0.253 0.000 2.795 465 V HA 0.265 4.385 4.120 -0.000 0.000 0.243 465 V C 0.530 176.609 176.094 -0.025 0.000 1.069 465 V CA 0.961 63.204 62.300 -0.096 0.000 1.089 465 V CB -0.938 30.872 31.823 -0.021 0.000 0.756 465 V HN 0.911 nan 8.190 nan 0.000 0.471 466 H N -0.954 118.013 119.070 -0.171 0.000 2.894 466 H HA 0.775 5.331 4.556 -0.000 0.000 0.367 466 H C -1.453 173.816 175.328 -0.098 0.000 1.144 466 H CA -0.248 55.733 56.048 -0.112 0.000 1.180 466 H CB 2.141 31.863 29.762 -0.066 0.000 1.758 466 H HN 0.135 nan 8.280 nan 0.000 0.541 467 V N 5.421 124.933 119.914 -0.671 0.000 2.925 467 V HA 0.449 4.569 4.120 -0.000 0.000 0.311 467 V C -1.691 174.157 176.094 -0.411 0.000 1.104 467 V CA -0.402 61.635 62.300 -0.437 0.000 0.954 467 V CB 1.940 33.655 31.823 -0.180 0.000 1.022 467 V HN 1.035 nan 8.190 nan 0.000 0.427 468 H N 5.660 124.572 119.070 -0.265 0.000 2.934 468 H HA 0.616 5.172 4.556 -0.000 0.000 0.340 468 H C -0.732 174.568 175.328 -0.046 0.000 1.008 468 H CA -0.864 55.142 56.048 -0.069 0.000 1.317 468 H CB 1.257 31.038 29.762 0.031 0.000 1.670 468 H HN 0.642 nan 8.280 nan 0.000 0.516 469 R N 2.514 123.200 120.500 0.308 0.000 2.637 469 R HA 0.433 4.773 4.340 -0.000 0.000 0.291 469 R C -1.051 175.344 176.300 0.157 0.000 0.963 469 R CA -0.763 55.417 56.100 0.133 0.000 0.901 469 R CB 2.225 32.581 30.300 0.093 0.000 1.160 469 R HN 0.715 nan 8.270 nan 0.000 0.457 470 S N 0.278 116.001 115.700 0.038 0.000 2.588 470 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 470 S C -0.611 173.995 174.600 0.010 0.000 1.130 470 S CA -0.542 57.675 58.200 0.028 0.000 0.855 470 S CB 1.955 65.141 63.200 -0.025 0.000 1.116 470 S HN 0.711 nan 8.310 nan 0.000 0.472 471 T N 0.000 114.563 114.554 0.014 0.000 3.816 471 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 471 T CA 0.000 62.109 62.100 0.015 0.000 1.349 471 T CB 0.000 68.871 68.868 0.004 0.000 0.612 471 T HN 0.000 nan 8.240 nan 0.000 0.658