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 1ca4_1_F DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.588 177.584 0.006 0.000 1.274 334 A CA 0.000 52.039 52.037 0.004 0.000 0.836 334 A CB 0.000 19.002 19.000 0.003 0.000 0.831 335 M N 0.309 119.913 119.600 0.007 0.000 2.065 335 M HA 0.300 4.779 4.480 -0.000 0.000 0.259 335 M C 2.503 178.809 176.300 0.010 0.000 1.069 335 M CA 3.192 58.498 55.300 0.009 0.000 1.110 335 M CB -2.269 30.336 32.600 0.009 0.000 1.328 335 M HN 1.703 nan 8.290 nan 0.000 0.405 336 A N 0.817 123.643 122.820 0.009 0.000 1.902 336 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 336 A C 2.097 179.688 177.584 0.010 0.000 1.181 336 A CA 2.706 54.750 52.037 0.011 0.000 0.623 336 A CB -1.945 17.060 19.000 0.009 0.000 0.818 336 A HN 0.905 nan 8.150 nan 0.000 0.443 337 D N -0.404 120.000 120.400 0.007 0.000 2.117 337 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 337 D C 1.936 178.242 176.300 0.010 0.000 0.987 337 D CA 1.673 55.677 54.000 0.006 0.000 0.829 337 D CB -0.473 40.329 40.800 0.002 0.000 0.961 337 D HN 0.364 nan 8.370 nan 0.000 0.460 338 L N 0.498 121.728 121.223 0.011 0.000 2.156 338 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 338 L C 2.785 179.667 176.870 0.019 0.000 1.095 338 L CA 2.539 57.388 54.840 0.015 0.000 0.770 338 L CB -0.628 41.440 42.059 0.014 0.000 0.914 338 L HN 0.396 nan 8.230 nan 0.000 0.439 339 E N -0.940 119.271 120.200 0.019 0.000 2.152 339 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 339 E C 2.091 178.708 176.600 0.028 0.000 0.983 339 E CA 1.482 57.897 56.400 0.024 0.000 0.818 339 E CB -1.086 28.628 29.700 0.023 0.000 0.758 339 E HN 0.710 nan 8.360 nan 0.000 0.467 340 Q N -0.079 119.736 119.800 0.024 0.000 2.079 340 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 340 Q C 2.670 178.687 176.000 0.028 0.000 0.974 340 Q CA 3.015 58.833 55.803 0.025 0.000 0.840 340 Q CB -1.319 27.428 28.738 0.015 0.000 0.898 340 Q HN 0.844 nan 8.270 nan 0.000 0.430 341 K N 0.154 120.569 120.400 0.025 0.000 2.032 341 K HA -0.003 4.317 4.320 -0.000 0.000 0.209 341 K C 2.440 179.066 176.600 0.043 0.000 1.048 341 K CA 1.626 57.932 56.287 0.031 0.000 0.927 341 K CB -1.301 31.215 32.500 0.026 0.000 0.712 341 K HN 0.501 nan 8.250 nan 0.000 0.441 342 V N 0.569 120.507 119.914 0.041 0.000 2.407 342 V HA -0.184 3.935 4.120 -0.000 0.000 0.248 342 V C 2.506 178.634 176.094 0.058 0.000 1.055 342 V CA 1.548 63.876 62.300 0.048 0.000 1.049 342 V CB -0.378 31.469 31.823 0.040 0.000 0.662 342 V HN 0.477 nan 8.190 nan 0.000 0.455 343 L N 0.820 122.076 121.223 0.055 0.000 2.083 343 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 343 L C 2.732 179.649 176.870 0.078 0.000 1.083 343 L CA 2.549 57.428 54.840 0.065 0.000 0.752 343 L CB -0.921 41.173 42.059 0.058 0.000 0.899 343 L HN 0.487 nan 8.230 nan 0.000 0.433 344 E N -0.961 119.279 120.200 0.067 0.000 2.046 344 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 344 E C 2.037 178.700 176.600 0.104 0.000 0.982 344 E CA 1.685 58.128 56.400 0.071 0.000 0.800 344 E CB -0.753 28.975 29.700 0.047 0.000 0.756 344 E HN 0.581 nan 8.360 nan 0.000 0.449 345 M N -0.097 119.565 119.600 0.103 0.000 2.108 345 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 345 M C 2.504 178.887 176.300 0.137 0.000 1.066 345 M CA 2.111 57.487 55.300 0.127 0.000 1.107 345 M CB -0.228 32.431 32.600 0.098 0.000 1.356 345 M HN 0.511 nan 8.290 nan 0.000 0.406 346 E N 0.503 120.772 120.200 0.114 0.000 2.160 346 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 346 E C 1.762 178.444 176.600 0.137 0.000 0.991 346 E CA 1.384 57.851 56.400 0.112 0.000 0.810 346 E CB 0.077 29.832 29.700 0.092 0.000 0.742 346 E HN 0.516 nan 8.360 nan 0.000 0.466 347 A N 0.740 123.656 122.820 0.161 0.000 2.095 347 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 347 A C 1.213 178.976 177.584 0.298 0.000 1.162 347 A CA 0.406 52.577 52.037 0.223 0.000 0.753 347 A CB -0.116 19.036 19.000 0.253 0.000 0.840 347 A HN 0.326 nan 8.150 nan 0.000 0.468 348 S N 0.619 116.451 115.700 0.219 0.000 2.573 348 S HA 0.401 4.870 4.470 -0.000 0.000 0.277 348 S C 0.227 174.909 174.600 0.137 0.000 1.346 348 S CA 0.410 58.710 58.200 0.166 0.000 1.034 348 S CB 0.390 63.666 63.200 0.127 0.000 0.879 348 S HN 0.877 nan 8.310 nan 0.000 0.528 349 T N -0.910 113.672 114.554 0.046 0.000 2.896 349 T HA 0.600 4.949 4.350 -0.000 0.000 0.297 349 T C -1.100 173.514 174.700 -0.143 0.000 1.108 349 T CA -0.769 61.388 62.100 0.095 0.000 1.004 349 T CB 0.981 69.984 68.868 0.225 0.000 1.159 349 T HN 0.614 nan 8.240 nan 0.000 0.499 350 Y N 0.599 121.035 120.300 0.226 0.000 2.672 350 Y HA 0.303 4.852 4.550 -0.000 0.000 0.272 350 Y C 0.434 176.438 175.900 0.173 0.000 1.055 350 Y CA -0.988 57.230 58.100 0.196 0.000 1.151 350 Y CB 0.447 38.927 38.460 0.034 0.000 1.190 350 Y HN 0.821 nan 8.280 nan 0.000 0.574 351 D N -2.263 118.303 120.400 0.276 0.000 2.620 351 D HA 0.245 4.885 4.640 -0.000 0.000 0.260 351 D C 1.562 177.992 176.300 0.218 0.000 1.367 351 D CA 0.199 54.328 54.000 0.215 0.000 0.805 351 D CB 0.204 41.100 40.800 0.160 0.000 1.096 351 D HN 0.251 nan 8.370 nan 0.000 0.488 352 G N -0.247 108.735 108.800 0.303 0.000 2.189 352 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 352 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 352 G C 0.038 175.092 174.900 0.257 0.000 0.975 352 G CA 0.485 45.796 45.100 0.352 0.000 0.644 352 G HN 0.451 nan 8.290 nan 0.000 0.537 353 V N 0.525 120.531 119.914 0.154 0.000 2.417 353 V HA 0.764 4.884 4.120 -0.000 0.000 0.291 353 V C -0.486 175.582 176.094 -0.045 0.000 1.024 353 V CA -0.749 61.572 62.300 0.035 0.000 0.861 353 V CB 1.599 33.442 31.823 0.033 0.000 0.985 353 V HN 0.361 nan 8.190 nan 0.000 0.436 354 F N 5.740 125.443 119.950 -0.412 0.000 2.561 354 F HA 0.710 5.237 4.527 -0.000 0.000 0.313 354 F C -0.728 174.934 175.800 -0.230 0.000 1.126 354 F CA -0.867 56.825 58.000 -0.512 0.000 0.918 354 F CB 1.562 39.749 39.000 -1.354 0.000 1.199 354 F HN 0.327 nan 8.300 nan 0.000 0.444 355 I N 5.148 125.230 120.570 -0.812 0.000 2.418 355 I HA 0.174 4.343 4.170 -0.000 0.000 0.287 355 I C -1.642 174.145 176.117 -0.550 0.000 1.008 355 I CA -0.663 60.387 61.300 -0.418 0.000 1.104 355 I CB 1.404 39.301 38.000 -0.172 0.000 1.264 355 I HN 0.593 nan 8.210 nan 0.000 0.438 356 W N 8.631 129.700 121.300 -0.385 0.000 2.294 356 W HA 0.383 5.043 4.660 -0.000 0.000 0.314 356 W C -0.453 176.008 176.519 -0.096 0.000 1.044 356 W CA -1.463 55.770 57.345 -0.186 0.000 1.284 356 W CB 0.941 30.481 29.460 0.134 0.000 1.231 356 W HN 0.324 nan 8.180 nan 0.000 0.419 357 K N 6.978 127.389 120.400 0.018 0.000 2.248 357 K HA 0.433 4.753 4.320 -0.000 0.000 0.281 357 K C -0.793 175.559 176.600 -0.413 0.000 1.054 357 K CA -0.368 55.674 56.287 -0.407 0.000 0.903 357 K CB 0.476 32.749 32.500 -0.380 0.000 1.077 357 K HN 0.546 nan 8.250 nan 0.000 0.474 358 I N 3.669 123.902 120.570 -0.562 0.000 2.359 358 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 358 I C -0.194 175.771 176.117 -0.253 0.000 1.018 358 I CA -0.469 60.572 61.300 -0.431 0.000 1.173 358 I CB 1.764 39.433 38.000 -0.551 0.000 1.326 358 I HN 0.563 nan 8.210 nan 0.000 0.462 359 S N 3.663 119.269 115.700 -0.157 0.000 2.707 359 S HA 0.220 4.690 4.470 -0.000 0.000 0.276 359 S C 0.082 174.667 174.600 -0.024 0.000 1.179 359 S CA -0.423 57.726 58.200 -0.086 0.000 0.992 359 S CB 0.651 63.814 63.200 -0.062 0.000 1.030 359 S HN 0.729 nan 8.310 nan 0.000 0.554 360 D N -0.034 120.368 120.400 0.005 0.000 2.723 360 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 360 D C 0.194 176.500 176.300 0.010 0.000 1.138 360 D CA 0.385 54.390 54.000 0.008 0.000 0.676 360 D CB -1.414 39.379 40.800 -0.013 0.000 1.069 360 D HN 0.468 nan 8.370 nan 0.000 0.430 361 F N 1.073 120.973 119.950 -0.082 0.000 2.065 361 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 361 F C 2.318 178.086 175.800 -0.053 0.000 1.112 361 F CA 2.550 60.499 58.000 -0.083 0.000 1.212 361 F CB -0.451 38.501 39.000 -0.081 0.000 0.975 361 F HN 0.163 nan 8.300 nan 0.000 0.476 362 A N 0.560 123.338 122.820 -0.070 0.000 1.892 362 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 362 A C 2.414 179.872 177.584 -0.210 0.000 1.188 362 A CA 2.154 54.099 52.037 -0.153 0.000 0.631 362 A CB -1.040 17.967 19.000 0.010 0.000 0.822 362 A HN 0.542 nan 8.150 nan 0.000 0.447 363 R N -0.148 120.271 120.500 -0.135 0.000 2.070 363 R HA -0.156 4.184 4.340 -0.000 0.000 0.233 363 R C 2.158 178.365 176.300 -0.156 0.000 1.137 363 R CA 1.945 57.977 56.100 -0.113 0.000 0.945 363 R CB -0.308 29.953 30.300 -0.066 0.000 0.845 363 R HN 0.525 nan 8.270 nan 0.000 0.430 364 K N -0.091 120.196 120.400 -0.188 0.000 2.103 364 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 364 K C 2.351 178.794 176.600 -0.262 0.000 1.048 364 K CA 1.072 57.244 56.287 -0.193 0.000 0.930 364 K CB -0.192 32.201 32.500 -0.178 0.000 0.716 364 K HN 0.086 nan 8.250 nan 0.000 0.444 365 R N 1.418 121.648 120.500 -0.450 0.000 2.073 365 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 365 R C 2.262 178.416 176.300 -0.242 0.000 1.134 365 R CA 1.759 57.574 56.100 -0.475 0.000 0.952 365 R CB -0.212 29.582 30.300 -0.842 0.000 0.850 365 R HN 0.184 nan 8.270 nan 0.000 0.433 366 Q N 1.047 120.728 119.800 -0.198 0.000 2.167 366 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 366 Q C 1.500 177.448 176.000 -0.085 0.000 0.970 366 Q CA 1.851 57.586 55.803 -0.113 0.000 0.855 366 Q CB -0.017 28.668 28.738 -0.089 0.000 0.911 366 Q HN 0.444 nan 8.270 nan 0.000 0.438 367 E N -0.664 119.479 120.200 -0.094 0.000 2.204 367 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 367 E C 1.676 178.241 176.600 -0.058 0.000 0.989 367 E CA 0.768 57.128 56.400 -0.067 0.000 0.824 367 E CB -0.082 29.578 29.700 -0.067 0.000 0.756 367 E HN 0.491 nan 8.360 nan 0.000 0.477 368 A N 0.766 123.542 122.820 -0.073 0.000 1.903 368 A HA -0.041 4.279 4.320 -0.000 0.000 0.213 368 A C 2.435 180.010 177.584 -0.015 0.000 1.185 368 A CA 0.490 52.501 52.037 -0.043 0.000 0.628 368 A CB -0.318 18.652 19.000 -0.050 0.000 0.830 368 A HN 0.088 nan 8.150 nan 0.000 0.446 369 V N 0.073 119.968 119.914 -0.032 0.000 2.343 369 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 369 V C 2.909 178.998 176.094 -0.009 0.000 1.051 369 V CA 1.876 64.167 62.300 -0.015 0.000 1.036 369 V CB -1.013 30.793 31.823 -0.028 0.000 0.654 369 V HN 0.568 nan 8.190 nan 0.000 0.451 370 A N -0.655 122.154 122.820 -0.018 0.000 2.209 370 A HA 0.286 4.606 4.320 -0.000 0.000 0.212 370 A C 2.077 179.658 177.584 -0.005 0.000 1.158 370 A CA 1.207 53.237 52.037 -0.013 0.000 0.742 370 A CB -0.660 18.329 19.000 -0.019 0.000 0.790 370 A HN 1.243 nan 8.150 nan 0.000 0.472 371 G N -0.943 107.856 108.800 -0.002 0.000 2.162 371 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 371 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 371 G C 1.025 175.924 174.900 -0.002 0.000 0.976 371 G CA 0.822 45.925 45.100 0.007 0.000 0.655 371 G HN 0.580 nan 8.290 nan 0.000 0.533 372 R N -0.387 120.105 120.500 -0.013 0.000 2.073 372 R HA 0.295 4.635 4.340 -0.000 0.000 0.229 372 R C 1.121 177.407 176.300 -0.023 0.000 1.120 372 R CA 1.420 57.510 56.100 -0.016 0.000 0.967 372 R CB 0.116 30.404 30.300 -0.020 0.000 0.862 372 R HN 0.498 nan 8.270 nan 0.000 0.436 373 I N 1.497 122.046 120.570 -0.035 0.000 2.719 373 I HA 0.151 4.321 4.170 -0.000 0.000 0.275 373 I C -1.869 174.200 176.117 -0.079 0.000 1.228 373 I CA -1.553 59.714 61.300 -0.054 0.000 1.035 373 I CB 2.249 40.218 38.000 -0.052 0.000 1.286 373 I HN -0.047 nan 8.210 nan 0.000 0.531 374 P HA -0.090 nan 4.420 nan 0.000 0.216 374 P C 0.523 177.646 177.300 -0.295 0.000 1.150 374 P CA 1.067 64.126 63.100 -0.068 0.000 0.837 374 P CB 0.722 32.447 31.700 0.042 0.000 0.786 375 A N -0.690 121.850 122.820 -0.467 0.000 2.469 375 A HA 0.753 5.073 4.320 -0.000 0.000 0.299 375 A C -0.782 176.554 177.584 -0.412 0.000 1.098 375 A CA -0.774 50.822 52.037 -0.734 0.000 0.737 375 A CB 1.325 19.551 19.000 -1.291 0.000 1.312 375 A HN -0.033 nan 8.150 nan 0.000 0.414 376 I N 0.380 120.758 120.570 -0.321 0.000 2.619 376 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 376 I C -1.395 174.708 176.117 -0.025 0.000 1.100 376 I CA -0.268 60.990 61.300 -0.070 0.000 1.043 376 I CB 2.079 40.157 38.000 0.130 0.000 1.239 376 I HN 0.555 nan 8.210 nan 0.000 0.420 377 F N 2.785 122.800 119.950 0.107 0.000 2.399 377 F HA 0.466 4.992 4.527 -0.000 0.000 0.328 377 F C 0.933 176.622 175.800 -0.184 0.000 1.084 377 F CA -0.260 57.714 58.000 -0.044 0.000 1.053 377 F CB 1.852 40.786 39.000 -0.109 0.000 1.209 377 F HN 0.464 nan 8.300 nan 0.000 0.502 378 S N 1.734 117.143 115.700 -0.485 0.000 2.730 378 S HA 0.722 5.192 4.470 -0.000 0.000 0.284 378 S C -2.803 171.516 174.600 -0.468 0.000 1.153 378 S CA -1.506 56.072 58.200 -1.035 0.000 0.995 378 S CB 1.476 63.496 63.200 -1.967 0.000 1.058 378 S HN 0.250 nan 8.310 nan 0.000 0.552 379 P HA 0.384 nan 4.420 nan 0.000 0.272 379 P C -0.834 176.221 177.300 -0.408 0.000 1.240 379 P CA -0.356 62.623 63.100 -0.203 0.000 0.791 379 P CB 0.213 31.930 31.700 0.029 0.000 0.978 380 A N 1.297 123.915 122.820 -0.337 0.000 2.322 380 A HA 0.657 4.977 4.320 -0.000 0.000 0.269 380 A C -0.423 176.884 177.584 -0.462 0.000 1.094 380 A CA 0.027 51.765 52.037 -0.499 0.000 0.807 380 A CB -0.493 18.223 19.000 -0.473 0.000 1.047 380 A HN 0.548 nan 8.150 nan 0.000 0.487 381 F N -1.389 118.075 119.950 -0.809 0.000 2.685 381 F HA 0.836 5.363 4.527 -0.000 0.000 0.315 381 F C -1.593 173.777 175.800 -0.716 0.000 1.126 381 F CA -1.483 56.162 58.000 -0.591 0.000 0.950 381 F CB 0.969 39.706 39.000 -0.439 0.000 1.360 381 F HN 0.466 nan 8.300 nan 0.000 0.469 382 Y N -0.873 119.341 120.300 -0.143 0.000 2.605 382 Y HA 0.470 5.020 4.550 -0.000 0.000 0.343 382 Y C 1.260 177.251 175.900 0.152 0.000 1.036 382 Y CA -0.654 57.403 58.100 -0.072 0.000 1.065 382 Y CB 1.883 40.301 38.460 -0.069 0.000 1.288 382 Y HN 0.775 nan 8.280 nan 0.000 0.481 383 T N -3.006 111.769 114.554 0.367 0.000 3.023 383 T HA 0.205 4.555 4.350 -0.000 0.000 0.266 383 T C 0.365 175.239 174.700 0.290 0.000 1.093 383 T CA 0.891 63.200 62.100 0.348 0.000 1.129 383 T CB -0.257 68.855 68.868 0.405 0.000 0.899 383 T HN 0.622 nan 8.240 nan 0.000 0.491 384 S N -0.951 114.930 115.700 0.303 0.000 2.636 384 S HA 0.578 5.048 4.470 -0.000 0.000 0.268 384 S C 0.260 174.995 174.600 0.225 0.000 1.159 384 S CA -0.970 57.369 58.200 0.232 0.000 0.815 384 S CB 1.898 65.191 63.200 0.155 0.000 1.130 384 S HN 0.000 nan 8.310 nan 0.000 0.471 385 R N 0.043 120.551 120.500 0.013 0.000 2.133 385 R HA -0.044 4.296 4.340 -0.000 0.000 0.247 385 R C 0.115 176.039 176.300 -0.626 0.000 1.151 385 R CA 2.085 57.922 56.100 -0.439 0.000 0.971 385 R CB -0.710 29.209 30.300 -0.634 0.000 0.866 385 R HN 0.761 nan 8.270 nan 0.000 0.447 386 Y N -1.543 118.764 120.300 0.012 0.000 2.672 386 Y HA 0.460 5.010 4.550 -0.000 0.000 0.272 386 Y C 0.791 176.705 175.900 0.023 0.000 1.055 386 Y CA -0.218 57.882 58.100 0.000 0.000 1.151 386 Y CB 0.609 39.050 38.460 -0.031 0.000 1.190 386 Y HN 0.078 nan 8.280 nan 0.000 0.574 387 G N -0.935 107.973 108.800 0.179 0.000 2.543 387 G HA2 0.261 4.220 3.960 -0.000 0.000 0.267 387 G HA3 0.261 4.220 3.960 -0.000 0.000 0.267 387 G C -0.957 174.022 174.900 0.132 0.000 1.406 387 G CA -0.580 44.572 45.100 0.086 0.000 1.048 387 G HN 0.143 nan 8.290 nan 0.000 0.548 388 Y N -0.131 120.295 120.300 0.211 0.000 2.480 388 Y HA 0.259 4.808 4.550 -0.000 0.000 0.338 388 Y C 1.008 176.923 175.900 0.025 0.000 1.220 388 Y CA 0.312 58.510 58.100 0.164 0.000 1.430 388 Y CB 0.708 39.284 38.460 0.193 0.000 1.311 388 Y HN 0.224 nan 8.280 nan 0.000 0.575 389 K N 3.851 124.277 120.400 0.044 0.000 2.183 389 K HA 0.620 4.940 4.320 -0.000 0.000 0.274 389 K C -1.221 175.033 176.600 -0.576 0.000 1.009 389 K CA -0.340 55.664 56.287 -0.472 0.000 0.888 389 K CB 0.538 32.872 32.500 -0.275 0.000 1.078 389 K HN 0.765 nan 8.250 nan 0.000 0.459 390 M N 2.813 121.839 119.600 -0.956 0.000 2.618 390 M HA 0.452 4.932 4.480 -0.000 0.000 0.281 390 M C -1.023 174.605 176.300 -1.121 0.000 1.267 390 M CA -0.914 53.741 55.300 -1.075 0.000 0.845 390 M CB 2.087 33.949 32.600 -1.230 0.000 1.732 390 M HN 0.892 nan 8.290 nan 0.000 0.461 391 C N -0.545 118.263 119.300 -0.820 0.000 3.332 391 C HA 0.869 5.329 4.460 -0.000 0.000 0.329 391 C C -1.618 173.230 174.990 -0.237 0.000 1.434 391 C CA -1.105 57.620 59.018 -0.489 0.000 1.314 391 C CB 0.859 28.350 27.740 -0.415 0.000 1.664 391 C HN 0.939 nan 8.230 nan 0.000 0.457 392 L N 1.191 122.329 121.223 -0.142 0.000 2.319 392 L HA 0.758 5.098 4.340 -0.000 0.000 0.267 392 L C -0.074 176.825 176.870 0.047 0.000 1.011 392 L CA -0.600 54.259 54.840 0.033 0.000 0.818 392 L CB 1.582 43.712 42.059 0.118 0.000 1.316 392 L HN 0.866 nan 8.230 nan 0.000 0.432 393 R N 2.184 122.805 120.500 0.202 0.000 2.538 393 R HA 0.642 4.982 4.340 -0.000 0.000 0.292 393 R C -1.777 174.713 176.300 0.317 0.000 1.008 393 R CA -0.457 55.703 56.100 0.101 0.000 0.896 393 R CB 2.138 32.395 30.300 -0.071 0.000 1.187 393 R HN 0.689 nan 8.270 nan 0.000 0.440 394 I N 3.327 124.058 120.570 0.268 0.000 2.646 394 I HA 0.428 4.598 4.170 -0.000 0.000 0.299 394 I C -1.581 174.600 176.117 0.106 0.000 1.036 394 I CA -1.072 60.399 61.300 0.286 0.000 1.074 394 I CB 1.795 39.942 38.000 0.245 0.000 1.258 394 I HN 0.682 nan 8.210 nan 0.000 0.430 395 Y N 6.854 127.239 120.300 0.143 0.000 2.464 395 Y HA 0.345 4.895 4.550 -0.000 0.000 0.326 395 Y C 0.750 176.698 175.900 0.080 0.000 0.969 395 Y CA -0.631 57.531 58.100 0.102 0.000 1.270 395 Y CB 1.394 39.944 38.460 0.150 0.000 1.103 395 Y HN 0.465 nan 8.280 nan 0.000 0.491 396 L N 1.696 122.989 121.223 0.117 0.000 2.450 396 L HA -0.155 4.185 4.340 -0.000 0.000 0.224 396 L C 1.133 178.057 176.870 0.091 0.000 1.149 396 L CA 1.256 56.144 54.840 0.080 0.000 0.816 396 L CB -0.038 41.981 42.059 -0.067 0.000 0.932 396 L HN 0.575 nan 8.230 nan 0.000 0.449 397 N N -0.050 118.726 118.700 0.125 0.000 2.299 397 N HA 0.243 4.983 4.740 -0.000 0.000 0.246 397 N C 0.064 175.662 175.510 0.147 0.000 1.254 397 N CA 0.582 53.696 53.050 0.107 0.000 0.879 397 N CB 0.779 39.303 38.487 0.061 0.000 1.214 397 N HN 0.205 nan 8.380 nan 0.000 0.510 398 G N 0.750 109.677 108.800 0.211 0.000 2.733 398 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 398 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 398 G C -1.257 173.681 174.900 0.063 0.000 1.373 398 G CA -0.282 44.919 45.100 0.168 0.000 0.838 398 G HN 0.475 nan 8.290 nan 0.000 0.588 399 D N -0.530 119.807 120.400 -0.105 0.000 2.753 399 D HA 0.738 5.378 4.640 -0.000 0.000 0.224 399 D C 1.017 177.237 176.300 -0.132 0.000 1.213 399 D CA 1.617 55.419 54.000 -0.330 0.000 0.833 399 D CB 1.321 41.446 40.800 -1.125 0.000 1.607 399 D HN 2.047 nan 8.370 nan 0.000 0.463 400 G N 1.471 110.200 108.800 -0.119 0.000 2.591 400 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.298 400 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.298 400 G C 1.224 176.112 174.900 -0.021 0.000 1.195 400 G CA 1.350 46.416 45.100 -0.056 0.000 0.989 400 G HN 1.152 nan 8.290 nan 0.000 0.551 401 T N -1.065 113.482 114.554 -0.012 0.000 3.051 401 T HA 0.283 4.633 4.350 -0.000 0.000 0.269 401 T C 2.065 176.763 174.700 -0.004 0.000 1.127 401 T CA 1.716 63.809 62.100 -0.012 0.000 1.107 401 T CB -0.130 68.722 68.868 -0.027 0.000 0.898 401 T HN 1.757 nan 8.240 nan 0.000 0.517 402 G N 0.358 109.162 108.800 0.006 0.000 3.159 402 G HA2 0.406 4.366 3.960 -0.000 0.000 0.232 402 G HA3 0.406 4.366 3.960 -0.000 0.000 0.232 402 G C 0.750 175.721 174.900 0.119 0.000 1.116 402 G CA -0.282 44.862 45.100 0.073 0.000 0.767 402 G HN 0.857 nan 8.290 nan 0.000 0.547 403 R N 0.612 121.146 120.500 0.058 0.000 2.504 403 R HA 0.430 4.770 4.340 -0.000 0.000 0.291 403 R C 1.639 177.982 176.300 0.072 0.000 0.974 403 R CA 0.791 56.925 56.100 0.057 0.000 1.077 403 R CB -1.154 29.162 30.300 0.026 0.000 0.926 403 R HN 1.548 nan 8.270 nan 0.000 0.407 404 G N 0.766 109.610 108.800 0.074 0.000 2.234 404 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 404 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 404 G C 1.154 176.081 174.900 0.045 0.000 0.987 404 G CA 1.613 46.746 45.100 0.054 0.000 0.625 404 G HN 1.998 nan 8.290 nan 0.000 0.532 405 T N -4.461 110.136 114.554 0.070 0.000 2.954 405 T HA 0.404 4.754 4.350 -0.000 0.000 0.252 405 T C 0.618 175.227 174.700 -0.151 0.000 0.983 405 T CA 0.759 62.857 62.100 -0.003 0.000 0.941 405 T CB 0.545 69.455 68.868 0.069 0.000 1.141 405 T HN 0.586 nan 8.240 nan 0.000 0.500 406 H N -0.190 118.904 119.070 0.040 0.000 2.894 406 H HA 0.535 5.091 4.556 -0.000 0.000 0.368 406 H C -1.318 174.057 175.328 0.078 0.000 1.181 406 H CA -0.945 55.130 56.048 0.046 0.000 1.146 406 H CB 2.648 32.430 29.762 0.034 0.000 1.839 406 H HN 0.113 nan 8.280 nan 0.000 0.557 407 L N 1.364 122.725 121.223 0.230 0.000 2.276 407 L HA 0.295 4.635 4.340 -0.000 0.000 0.286 407 L C -0.533 176.472 176.870 0.226 0.000 1.061 407 L CA -0.217 54.753 54.840 0.217 0.000 0.807 407 L CB 0.626 42.806 42.059 0.202 0.000 1.177 407 L HN 0.396 nan 8.230 nan 0.000 0.429 408 S N 6.474 122.288 115.700 0.191 0.000 2.433 408 S HA 0.526 4.996 4.470 -0.000 0.000 0.310 408 S C -0.600 173.957 174.600 -0.071 0.000 1.097 408 S CA -0.520 57.686 58.200 0.010 0.000 1.103 408 S CB 1.342 64.575 63.200 0.056 0.000 0.992 408 S HN 0.554 nan 8.310 nan 0.000 0.469 409 L N 4.395 125.371 121.223 -0.412 0.000 2.333 409 L HA 0.663 5.003 4.340 -0.000 0.000 0.280 409 L C -1.757 174.771 176.870 -0.570 0.000 1.004 409 L CA -0.610 54.019 54.840 -0.351 0.000 0.820 409 L CB 0.877 42.597 42.059 -0.564 0.000 1.247 409 L HN 0.589 nan 8.230 nan 0.000 0.416 410 F N 3.246 123.278 119.950 0.137 0.000 2.593 410 F HA 0.441 4.968 4.527 -0.000 0.000 0.320 410 F C -0.423 175.532 175.800 0.257 0.000 1.060 410 F CA -0.665 57.436 58.000 0.169 0.000 0.940 410 F CB 1.826 40.904 39.000 0.128 0.000 1.268 410 F HN 0.222 nan 8.300 nan 0.000 0.475 411 F N 1.834 121.990 119.950 0.343 0.000 2.450 411 F HA 0.782 5.309 4.527 -0.000 0.000 0.332 411 F C -1.134 174.734 175.800 0.112 0.000 1.093 411 F CA -1.045 57.111 58.000 0.260 0.000 1.003 411 F CB 1.183 40.456 39.000 0.455 0.000 1.151 411 F HN 0.126 nan 8.300 nan 0.000 0.474 412 V N 6.330 125.815 119.914 -0.714 0.000 2.531 412 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 412 V C -0.808 174.714 176.094 -0.952 0.000 1.034 412 V CA -0.975 60.943 62.300 -0.637 0.000 0.865 412 V CB 1.583 33.221 31.823 -0.307 0.000 0.995 412 V HN 0.595 nan 8.190 nan 0.000 0.424 413 V N 6.375 125.858 119.914 -0.717 0.000 2.406 413 V HA 0.428 4.547 4.120 -0.000 0.000 0.272 413 V C 0.258 176.129 176.094 -0.373 0.000 1.043 413 V CA -0.056 61.899 62.300 -0.576 0.000 0.915 413 V CB 1.177 32.790 31.823 -0.351 0.000 0.988 413 V HN 0.806 nan 8.190 nan 0.000 0.466 414 M N 3.876 123.272 119.600 -0.340 0.000 2.528 414 M HA 0.472 4.952 4.480 -0.000 0.000 0.318 414 M C 0.038 176.258 176.300 -0.133 0.000 1.195 414 M CA -0.714 54.427 55.300 -0.265 0.000 1.000 414 M CB 1.464 33.864 32.600 -0.333 0.000 1.615 414 M HN 0.426 nan 8.290 nan 0.000 0.469 415 K N 1.228 121.552 120.400 -0.128 0.000 2.402 415 K HA 0.286 4.606 4.320 -0.000 0.000 0.285 415 K C -0.263 176.332 176.600 -0.008 0.000 1.054 415 K CA -0.085 56.161 56.287 -0.069 0.000 1.001 415 K CB 0.266 32.711 32.500 -0.092 0.000 0.946 415 K HN 0.838 nan 8.250 nan 0.000 0.473 416 G N 3.940 112.792 108.800 0.087 0.000 2.410 416 G HA2 0.263 4.223 3.960 -0.000 0.000 0.330 416 G HA3 0.263 4.223 3.960 -0.000 0.000 0.330 416 G C -1.599 173.386 174.900 0.142 0.000 1.142 416 G CA -1.406 43.781 45.100 0.145 0.000 0.902 416 G HN 0.541 nan 8.290 nan 0.000 0.491 417 P HA -0.082 nan 4.420 nan 0.000 0.222 417 P C 0.421 177.793 177.300 0.120 0.000 1.147 417 P CA 0.863 64.033 63.100 0.117 0.000 0.790 417 P CB 0.455 32.228 31.700 0.122 0.000 0.780 418 N N -0.334 118.459 118.700 0.154 0.000 2.235 418 N HA 0.020 4.759 4.740 -0.000 0.000 0.231 418 N C 0.550 176.152 175.510 0.153 0.000 1.177 418 N CA -0.157 52.972 53.050 0.132 0.000 0.874 418 N CB 0.165 38.741 38.487 0.148 0.000 1.097 418 N HN 0.007 nan 8.380 nan 0.000 0.518 419 D N 1.852 122.385 120.400 0.222 0.000 2.158 419 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 419 D C 1.863 178.403 176.300 0.401 0.000 0.995 419 D CA 0.841 55.088 54.000 0.410 0.000 0.846 419 D CB 0.010 41.028 40.800 0.363 0.000 0.941 419 D HN 0.278 nan 8.370 nan 0.000 0.456 420 A N 0.302 123.246 122.820 0.207 0.000 2.076 420 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 420 A C 2.179 179.851 177.584 0.148 0.000 1.160 420 A CA 0.921 53.053 52.037 0.159 0.000 0.653 420 A CB -0.534 18.514 19.000 0.079 0.000 0.801 420 A HN 0.286 nan 8.150 nan 0.000 0.455 421 L N -1.043 120.247 121.223 0.111 0.000 2.585 421 L HA 0.180 4.520 4.340 -0.000 0.000 0.226 421 L C -0.381 176.489 176.870 0.001 0.000 1.113 421 L CA -0.453 54.413 54.840 0.043 0.000 0.876 421 L CB -0.127 41.932 42.059 -0.000 0.000 1.072 421 L HN 0.170 nan 8.230 nan 0.000 0.468 422 L N 0.146 121.371 121.223 0.003 0.000 2.375 422 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 422 L C 0.814 177.538 176.870 -0.244 0.000 1.058 422 L CA -0.150 54.541 54.840 -0.248 0.000 0.803 422 L CB 0.519 42.194 42.059 -0.640 0.000 1.212 422 L HN -0.011 nan 8.230 nan 0.000 0.451 423 R N 0.449 120.780 120.500 -0.281 0.000 2.441 423 R HA 0.533 4.873 4.340 -0.000 0.000 0.284 423 R C -1.380 174.692 176.300 -0.380 0.000 1.070 423 R CA -0.291 55.713 56.100 -0.160 0.000 1.047 423 R CB -0.105 30.161 30.300 -0.056 0.000 1.016 423 R HN 0.638 nan 8.270 nan 0.000 0.477 424 W N 1.911 123.324 121.300 0.189 0.000 2.936 424 W HA 0.565 5.225 4.660 -0.000 0.000 0.338 424 W C -1.602 174.999 176.519 0.138 0.000 1.121 424 W CA -1.752 55.714 57.345 0.201 0.000 1.209 424 W CB 1.604 31.174 29.460 0.183 0.000 1.420 424 W HN 0.678 nan 8.180 nan 0.000 0.516 425 P HA 0.151 nan 4.420 nan 0.000 0.274 425 P C -0.872 176.618 177.300 0.318 0.000 1.246 425 P CA -0.343 63.059 63.100 0.503 0.000 0.795 425 P CB 0.827 32.758 31.700 0.386 0.000 1.006 426 F N 2.026 122.127 119.950 0.252 0.000 2.578 426 F HA 0.060 4.586 4.527 -0.000 0.000 0.381 426 F C 0.903 176.657 175.800 -0.076 0.000 1.069 426 F CA 0.368 58.298 58.000 -0.116 0.000 1.231 426 F CB 0.118 39.162 39.000 0.073 0.000 1.086 426 F HN 0.308 nan 8.300 nan 0.000 0.564 427 N N 3.432 121.701 118.700 -0.718 0.000 2.466 427 N HA 0.071 4.811 4.740 -0.000 0.000 0.272 427 N C -1.365 173.774 175.510 -0.618 0.000 1.455 427 N CA -0.265 52.483 53.050 -0.505 0.000 0.875 427 N CB 0.131 38.463 38.487 -0.258 0.000 1.372 427 N HN 0.482 nan 8.380 nan 0.000 0.492 428 Q N 0.644 119.805 119.800 -1.065 0.000 2.243 428 Q HA 0.166 4.505 4.340 -0.000 0.000 0.252 428 Q C -0.207 175.553 176.000 -0.400 0.000 0.909 428 Q CA -0.256 55.151 55.803 -0.660 0.000 0.922 428 Q CB 1.683 30.018 28.738 -0.671 0.000 1.215 428 Q HN 0.236 nan 8.270 nan 0.000 0.427 429 K N 1.196 121.423 120.400 -0.288 0.000 2.436 429 K HA 0.221 4.541 4.320 -0.000 0.000 0.275 429 K C -0.888 175.495 176.600 -0.362 0.000 0.999 429 K CA -0.095 56.021 56.287 -0.285 0.000 0.980 429 K CB 0.526 32.909 32.500 -0.196 0.000 0.919 429 K HN 0.327 nan 8.250 nan 0.000 0.484 430 V N 3.384 122.922 119.914 -0.626 0.000 2.588 430 V HA 0.261 4.381 4.120 -0.000 0.000 0.304 430 V C -0.601 175.131 176.094 -0.602 0.000 1.042 430 V CA -0.806 61.049 62.300 -0.742 0.000 0.877 430 V CB 2.039 33.055 31.823 -1.344 0.000 0.996 430 V HN 0.868 nan 8.190 nan 0.000 0.425 431 T N 6.392 120.768 114.554 -0.298 0.000 2.807 431 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 431 T C -0.546 174.125 174.700 -0.049 0.000 0.993 431 T CA -0.321 61.697 62.100 -0.135 0.000 0.970 431 T CB 0.989 69.821 68.868 -0.059 0.000 0.950 431 T HN 0.356 nan 8.240 nan 0.000 0.441 432 L N 3.887 125.128 121.223 0.030 0.000 2.362 432 L HA 0.731 5.071 4.340 -0.000 0.000 0.271 432 L C -0.480 176.549 176.870 0.264 0.000 1.002 432 L CA -0.857 54.014 54.840 0.052 0.000 0.818 432 L CB 1.803 43.776 42.059 -0.144 0.000 1.298 432 L HN 0.468 nan 8.230 nan 0.000 0.420 433 M N 3.884 123.649 119.600 0.275 0.000 2.484 433 M HA 0.454 4.934 4.480 -0.000 0.000 0.289 433 M C -1.526 175.002 176.300 0.381 0.000 1.206 433 M CA -0.646 54.888 55.300 0.391 0.000 0.892 433 M CB 3.083 35.770 32.600 0.144 0.000 1.712 433 M HN 0.295 nan 8.290 nan 0.000 0.462 434 L N 3.409 124.842 121.223 0.349 0.000 2.298 434 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 434 L C -1.598 175.394 176.870 0.204 0.000 1.013 434 L CA -0.280 54.694 54.840 0.222 0.000 0.824 434 L CB 1.009 43.083 42.059 0.024 0.000 1.221 434 L HN 0.664 nan 8.230 nan 0.000 0.418 435 L N 3.972 125.320 121.223 0.208 0.000 2.305 435 L HA 0.332 4.672 4.340 -0.000 0.000 0.281 435 L C -0.067 177.088 176.870 0.475 0.000 1.085 435 L CA -0.525 54.437 54.840 0.204 0.000 0.813 435 L CB 1.012 43.043 42.059 -0.048 0.000 1.157 435 L HN 0.634 nan 8.230 nan 0.000 0.436 436 D N 2.103 122.902 120.400 0.666 0.000 2.351 436 D HA 0.039 4.679 4.640 -0.000 0.000 0.251 436 D C 0.215 176.566 176.300 0.085 0.000 1.137 436 D CA -0.012 54.068 54.000 0.133 0.000 0.879 436 D CB 0.961 41.671 40.800 -0.150 0.000 1.181 436 D HN 0.445 nan 8.370 nan 0.000 0.448 437 Q N 2.507 122.293 119.800 -0.022 0.000 2.225 437 Q HA 0.153 4.493 4.340 -0.000 0.000 0.222 437 Q C -0.201 175.761 176.000 -0.064 0.000 0.887 437 Q CA 0.061 55.851 55.803 -0.023 0.000 0.958 437 Q CB 0.141 28.891 28.738 0.020 0.000 1.058 437 Q HN 0.420 nan 8.270 nan 0.000 0.459 438 N N -0.056 118.589 118.700 -0.093 0.000 2.036 438 N HA -0.013 4.727 4.740 -0.000 0.000 0.228 438 N C -0.358 175.081 175.510 -0.118 0.000 1.368 438 N CA -0.105 52.882 53.050 -0.104 0.000 0.846 438 N CB 0.579 38.988 38.487 -0.130 0.000 1.145 438 N HN 0.076 nan 8.380 nan 0.000 0.502 439 N N 0.601 119.231 118.700 -0.117 0.000 2.666 439 N HA -0.312 4.428 4.740 -0.000 0.000 0.248 439 N C 1.030 176.367 175.510 -0.288 0.000 1.118 439 N CA 1.146 54.067 53.050 -0.215 0.000 0.722 439 N CB -0.512 37.927 38.487 -0.079 0.000 1.050 439 N HN 0.558 nan 8.380 nan 0.000 0.550 440 R N -0.450 119.899 120.500 -0.252 0.000 2.075 440 R HA 0.240 4.580 4.340 -0.000 0.000 0.226 440 R C 1.347 177.518 176.300 -0.215 0.000 1.114 440 R CA 2.312 58.293 56.100 -0.199 0.000 0.972 440 R CB -0.707 29.494 30.300 -0.167 0.000 0.869 440 R HN 0.856 nan 8.270 nan 0.000 0.437 441 E N 1.163 121.206 120.200 -0.262 0.000 2.539 441 E HA 0.436 4.785 4.350 -0.000 0.000 0.332 441 E C -1.453 175.127 176.600 -0.033 0.000 0.910 441 E CA -0.697 55.604 56.400 -0.166 0.000 0.785 441 E CB -0.425 29.242 29.700 -0.055 0.000 1.406 441 E HN 0.564 nan 8.360 nan 0.000 0.391 442 H N 0.051 119.188 119.070 0.112 0.000 2.615 442 H HA 0.508 5.064 4.556 -0.000 0.000 0.363 442 H C 0.502 175.894 175.328 0.106 0.000 1.148 442 H CA -0.654 55.501 56.048 0.179 0.000 1.401 442 H CB 1.710 31.540 29.762 0.114 0.000 1.461 442 H HN 0.381 nan 8.280 nan 0.000 0.588 443 V N 4.271 124.277 119.914 0.153 0.000 2.461 443 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 443 V C 0.613 176.671 176.094 -0.060 0.000 1.047 443 V CA -0.150 62.068 62.300 -0.135 0.000 0.955 443 V CB 0.642 32.162 31.823 -0.504 0.000 0.988 443 V HN 0.542 nan 8.190 nan 0.000 0.471 444 I N 3.799 124.349 120.570 -0.033 0.000 2.769 444 I HA 0.724 4.894 4.170 -0.000 0.000 0.298 444 I C -1.664 174.531 176.117 0.129 0.000 1.128 444 I CA -0.282 61.088 61.300 0.117 0.000 1.031 444 I CB 2.498 40.571 38.000 0.121 0.000 1.235 444 I HN 0.666 nan 8.210 nan 0.000 0.423 445 D N 4.295 124.855 120.400 0.267 0.000 2.623 445 D HA 0.824 5.464 4.640 -0.000 0.000 0.241 445 D C -1.780 174.629 176.300 0.181 0.000 1.241 445 D CA -0.122 54.020 54.000 0.236 0.000 0.788 445 D CB 2.542 43.558 40.800 0.361 0.000 1.413 445 D HN 0.827 nan 8.370 nan 0.000 0.429 446 A N 0.632 123.531 122.820 0.131 0.000 2.587 446 A HA 0.851 5.170 4.320 -0.000 0.000 0.293 446 A C -1.703 175.948 177.584 0.112 0.000 1.087 446 A CA -0.714 51.336 52.037 0.021 0.000 0.692 446 A CB 1.121 20.101 19.000 -0.032 0.000 1.291 446 A HN 0.654 nan 8.150 nan 0.000 0.407 447 F N -1.186 118.758 119.950 -0.010 0.000 2.654 447 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 447 F C -0.793 174.966 175.800 -0.069 0.000 1.108 447 F CA -1.013 56.975 58.000 -0.019 0.000 0.957 447 F CB 1.327 40.337 39.000 0.017 0.000 1.309 447 F HN 0.552 nan 8.300 nan 0.000 0.446 448 R N 2.057 122.678 120.500 0.201 0.000 2.294 448 R HA 0.513 4.853 4.340 -0.000 0.000 0.319 448 R C -2.702 173.648 176.300 0.083 0.000 0.984 448 R CA -1.695 54.428 56.100 0.039 0.000 0.861 448 R CB 1.367 31.655 30.300 -0.019 0.000 1.104 448 R HN 0.391 nan 8.270 nan 0.000 0.451 449 P HA -0.107 nan 4.420 nan 0.000 0.265 449 P C -0.771 176.266 177.300 -0.438 0.000 1.193 449 P CA 0.080 62.782 63.100 -0.664 0.000 0.765 449 P CB 0.477 31.526 31.700 -1.084 0.000 0.823 450 D N 3.372 123.588 120.400 -0.308 0.000 2.374 450 D HA -0.011 4.629 4.640 -0.000 0.000 0.240 450 D C 1.129 177.456 176.300 0.046 0.000 1.229 450 D CA -0.009 53.974 54.000 -0.028 0.000 0.895 450 D CB 0.659 41.522 40.800 0.104 0.000 1.046 450 D HN -0.034 nan 8.370 nan 0.000 0.498 451 V N 3.643 123.566 119.914 0.015 0.000 2.660 451 V HA -0.250 3.870 4.120 -0.000 0.000 0.257 451 V C 2.380 178.566 176.094 0.152 0.000 1.088 451 V CA 2.400 64.754 62.300 0.090 0.000 1.106 451 V CB -0.766 31.086 31.823 0.048 0.000 0.686 451 V HN 0.765 nan 8.190 nan 0.000 0.481 452 T N -3.897 110.736 114.554 0.131 0.000 3.107 452 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 452 T C 0.953 175.739 174.700 0.145 0.000 1.096 452 T CA 0.621 62.793 62.100 0.120 0.000 1.012 452 T CB 0.116 69.032 68.868 0.081 0.000 0.977 452 T HN 0.328 nan 8.240 nan 0.000 0.527 453 S N 1.429 117.264 115.700 0.224 0.000 2.565 453 S HA 0.336 4.806 4.470 -0.000 0.000 0.274 453 S C 1.638 176.344 174.600 0.178 0.000 1.309 453 S CA -0.098 58.233 58.200 0.218 0.000 1.043 453 S CB 1.012 64.412 63.200 0.334 0.000 0.939 453 S HN 0.538 nan 8.310 nan 0.000 0.504 454 S N 3.576 119.314 115.700 0.063 0.000 2.447 454 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 454 S C 1.790 176.345 174.600 -0.074 0.000 1.006 454 S CA 1.209 59.412 58.200 0.006 0.000 0.957 454 S CB -0.580 62.603 63.200 -0.029 0.000 0.773 454 S HN 0.631 nan 8.310 nan 0.000 0.507 455 S N 1.115 116.702 115.700 -0.187 0.000 2.440 455 S HA 0.078 4.548 4.470 -0.000 0.000 0.238 455 S C 0.535 174.708 174.600 -0.712 0.000 1.010 455 S CA 1.062 58.948 58.200 -0.524 0.000 0.972 455 S CB -0.406 62.309 63.200 -0.808 0.000 0.774 455 S HN 0.716 nan 8.310 nan 0.000 0.501 456 F N 0.769 120.813 119.950 0.157 0.000 2.698 456 F HA 0.371 4.898 4.527 -0.000 0.000 0.304 456 F C 0.782 176.795 175.800 0.356 0.000 1.108 456 F CA -0.606 57.563 58.000 0.283 0.000 1.263 456 F CB 0.126 39.332 39.000 0.344 0.000 1.013 456 F HN -0.054 nan 8.300 nan 0.000 0.532 457 Q N 0.836 120.797 119.800 0.270 0.000 2.249 457 Q HA 0.237 4.577 4.340 -0.000 0.000 0.226 457 Q C 0.382 176.335 176.000 -0.078 0.000 0.983 457 Q CA -0.720 55.200 55.803 0.196 0.000 0.930 457 Q CB 0.838 29.608 28.738 0.055 0.000 1.193 457 Q HN 0.264 nan 8.270 nan 0.000 0.508 458 R N 1.606 121.815 120.500 -0.485 0.000 2.484 458 R HA 0.091 4.431 4.340 -0.000 0.000 0.293 458 R C -2.105 173.759 176.300 -0.726 0.000 1.023 458 R CA -1.037 54.178 56.100 -1.476 0.000 1.037 458 R CB -0.155 29.238 30.300 -1.512 0.000 0.951 458 R HN 0.225 nan 8.270 nan 0.000 0.418 459 P HA -0.078 nan 4.420 nan 0.000 0.263 459 P C -0.156 176.989 177.300 -0.258 0.000 1.195 459 P CA -0.048 62.855 63.100 -0.328 0.000 0.762 459 P CB 1.005 32.560 31.700 -0.243 0.000 0.799 460 V N 2.741 122.540 119.914 -0.192 0.000 3.085 460 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 460 V C 0.859 176.881 176.094 -0.121 0.000 1.114 460 V CA 1.252 63.465 62.300 -0.145 0.000 1.108 460 V CB -0.518 31.234 31.823 -0.119 0.000 0.798 460 V HN 0.510 nan 8.190 nan 0.000 0.471 461 N N -0.070 118.555 118.700 -0.125 0.000 2.643 461 N HA 0.218 4.958 4.740 -0.000 0.000 0.305 461 N C 0.289 175.721 175.510 -0.129 0.000 1.283 461 N CA -0.539 52.443 53.050 -0.114 0.000 0.946 461 N CB 0.479 38.902 38.487 -0.107 0.000 1.149 461 N HN -0.114 nan 8.380 nan 0.000 0.600 462 D N -0.071 120.250 120.400 -0.131 0.000 2.149 462 D HA -0.042 4.597 4.640 -0.000 0.000 0.198 462 D C -0.012 176.173 176.300 -0.191 0.000 0.990 462 D CA 1.765 55.673 54.000 -0.153 0.000 0.839 462 D CB 0.137 40.838 40.800 -0.164 0.000 0.948 462 D HN 0.375 nan 8.370 nan 0.000 0.460 463 M N -0.666 118.815 119.600 -0.198 0.000 2.520 463 M HA 0.267 4.747 4.480 -0.000 0.000 0.283 463 M C -0.722 175.463 176.300 -0.192 0.000 1.237 463 M CA -0.903 54.262 55.300 -0.225 0.000 0.885 463 M CB 2.430 34.866 32.600 -0.272 0.000 1.727 463 M HN -0.334 nan 8.290 nan 0.000 0.468 464 N N 0.782 119.355 118.700 -0.212 0.000 2.413 464 N HA 0.543 5.283 4.740 -0.000 0.000 0.266 464 N C -0.659 174.737 175.510 -0.189 0.000 1.238 464 N CA -0.392 52.539 53.050 -0.199 0.000 0.972 464 N CB 0.746 39.091 38.487 -0.235 0.000 1.210 464 N HN 0.574 nan 8.380 nan 0.000 0.547 465 I N 1.202 121.664 120.570 -0.179 0.000 2.618 465 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 465 I C 1.048 177.045 176.117 -0.200 0.000 1.146 465 I CA -0.265 60.938 61.300 -0.162 0.000 1.425 465 I CB 0.320 38.234 38.000 -0.144 0.000 1.383 465 I HN 0.452 nan 8.210 nan 0.000 0.562 466 A N 5.369 128.089 122.820 -0.166 0.000 2.448 466 A HA 0.370 4.690 4.320 -0.000 0.000 0.239 466 A C 0.196 177.714 177.584 -0.111 0.000 1.080 466 A CA 0.074 52.033 52.037 -0.129 0.000 0.779 466 A CB 0.524 19.457 19.000 -0.111 0.000 1.026 466 A HN 0.674 nan 8.150 nan 0.000 0.499 467 S N -0.281 115.468 115.700 0.083 0.000 2.546 467 S HA 0.753 5.222 4.470 -0.000 0.000 0.272 467 S C -0.024 174.741 174.600 0.274 0.000 1.140 467 S CA 0.531 58.813 58.200 0.136 0.000 0.920 467 S CB 1.222 64.436 63.200 0.023 0.000 1.083 467 S HN 2.328 nan 8.310 nan 0.000 0.476 468 G N 1.873 110.784 108.800 0.186 0.000 2.600 468 G HA2 0.227 4.187 3.960 -0.000 0.000 0.072 468 G HA3 0.227 4.187 3.960 -0.000 0.000 0.072 468 G C -1.387 173.434 174.900 -0.131 0.000 1.051 468 G CA 0.314 45.397 45.100 -0.029 0.000 1.230 468 G HN 1.103 nan 8.290 nan 0.000 0.547 469 C N 2.224 121.313 119.300 -0.351 0.000 2.437 469 C HA 0.530 4.990 4.460 -0.000 0.000 0.307 469 C C -1.428 173.323 174.990 -0.398 0.000 1.093 469 C CA -0.758 58.127 59.018 -0.222 0.000 1.463 469 C CB 1.386 29.151 27.740 0.042 0.000 1.926 469 C HN 0.484 nan 8.230 nan 0.000 0.420 470 P HA -0.026 nan 4.420 nan 0.000 0.220 470 P C 0.405 177.635 177.300 -0.116 0.000 1.148 470 P CA 1.216 64.244 63.100 -0.120 0.000 0.803 470 P CB 0.192 31.906 31.700 0.022 0.000 0.782 471 L N -2.397 118.736 121.223 -0.151 0.000 3.100 471 L HA 0.287 4.627 4.340 -0.000 0.000 0.259 471 L C 0.994 177.827 176.870 -0.063 0.000 1.316 471 L CA -0.436 54.209 54.840 -0.325 0.000 0.992 471 L CB -0.300 41.444 42.059 -0.526 0.000 1.390 471 L HN -0.121 nan 8.230 nan 0.000 0.550 472 F N 0.881 120.775 119.950 -0.094 0.000 2.134 472 F HA -0.089 4.437 4.527 -0.000 0.000 0.299 472 F C 0.905 176.718 175.800 0.023 0.000 1.097 472 F CA 0.435 58.411 58.000 -0.040 0.000 1.264 472 F CB 0.281 39.245 39.000 -0.059 0.000 1.001 472 F HN 0.320 nan 8.300 nan 0.000 0.479 473 C N 2.737 122.082 119.300 0.075 0.000 2.832 473 C HA 0.399 4.859 4.460 -0.000 0.000 0.383 473 C C -2.713 172.315 174.990 0.063 0.000 1.046 473 C CA -1.756 57.228 59.018 -0.057 0.000 1.242 473 C CB 0.947 28.544 27.740 -0.238 0.000 1.693 473 C HN 0.178 nan 8.230 nan 0.000 0.497 474 P HA 0.045 nan 4.420 nan 0.000 0.265 474 P C 0.963 178.159 177.300 -0.173 0.000 1.193 474 P CA 0.583 63.463 63.100 -0.367 0.000 0.765 474 P CB 0.878 32.393 31.700 -0.308 0.000 0.823 475 V N 2.690 122.509 119.914 -0.158 0.000 2.546 475 V HA -0.262 3.858 4.120 -0.000 0.000 0.254 475 V C 2.619 178.708 176.094 -0.009 0.000 1.076 475 V CA 2.749 65.030 62.300 -0.031 0.000 1.087 475 V CB -1.432 30.384 31.823 -0.013 0.000 0.674 475 V HN 0.728 nan 8.190 nan 0.000 0.470 476 S N -0.274 115.398 115.700 -0.046 0.000 2.388 476 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 476 S C 2.007 176.613 174.600 0.010 0.000 1.034 476 S CA 1.163 59.355 58.200 -0.012 0.000 0.963 476 S CB -0.363 62.820 63.200 -0.027 0.000 0.827 476 S HN 0.557 nan 8.310 nan 0.000 0.481 477 K N 0.855 121.249 120.400 -0.009 0.000 2.089 477 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 477 K C 1.354 178.033 176.600 0.130 0.000 1.048 477 K CA 1.939 58.248 56.287 0.038 0.000 0.926 477 K CB -0.344 32.142 32.500 -0.024 0.000 0.714 477 K HN 0.699 nan 8.250 nan 0.000 0.448 478 M N -2.756 116.879 119.600 0.058 0.000 2.319 478 M HA 0.447 4.927 4.480 -0.000 0.000 0.217 478 M C 1.256 177.595 176.300 0.065 0.000 0.694 478 M CA 0.728 56.105 55.300 0.128 0.000 1.838 478 M CB -0.490 32.062 32.600 -0.079 0.000 1.130 478 M HN 0.059 nan 8.290 nan 0.000 0.900 479 E N 0.132 120.331 120.200 -0.002 0.000 3.848 479 E HA -0.373 3.977 4.350 -0.000 0.000 0.326 479 E C 2.018 178.681 176.600 0.104 0.000 1.382 479 E CA 4.199 60.670 56.400 0.118 0.000 1.859 479 E CB -2.566 27.297 29.700 0.272 0.000 1.665 479 E HN 1.685 nan 8.360 nan 0.000 0.299 480 A N 0.080 122.956 122.820 0.094 0.000 1.913 480 A HA 0.008 4.328 4.320 -0.000 0.000 0.236 480 A C 2.426 180.039 177.584 0.049 0.000 1.760 480 A CA 5.052 57.128 52.037 0.064 0.000 0.740 480 A CB -1.149 17.878 19.000 0.044 0.000 0.847 480 A HN 2.414 nan 8.150 nan 0.000 0.508 481 K N -4.092 116.331 120.400 0.039 0.000 2.541 481 K HA 0.399 4.719 4.320 -0.000 0.000 0.306 481 K C 0.467 177.069 176.600 0.002 0.000 2.388 481 K CA 0.977 57.273 56.287 0.015 0.000 1.243 481 K CB -0.801 31.703 32.500 0.008 0.000 3.265 481 K HN 1.011 nan 8.250 nan 0.000 0.786 482 N N -0.294 118.396 118.700 -0.016 0.000 1.955 482 N HA -0.210 4.530 4.740 -0.000 0.000 0.125 482 N C 0.351 175.784 175.510 -0.129 0.000 0.824 482 N CA 2.454 55.462 53.050 -0.069 0.000 0.855 482 N CB -0.876 37.598 38.487 -0.022 0.000 0.810 482 N HN 1.315 nan 8.380 nan 0.000 0.714 483 S N -2.328 113.202 115.700 -0.283 0.000 2.664 483 S HA 0.333 4.803 4.470 -0.000 0.000 0.245 483 S C 0.272 174.704 174.600 -0.279 0.000 1.019 483 S CA -0.465 57.584 58.200 -0.252 0.000 0.996 483 S CB -0.092 62.967 63.200 -0.236 0.000 0.878 483 S HN 0.501 nan 8.310 nan 0.000 0.493 484 Y N 1.350 121.623 120.300 -0.045 0.000 2.314 484 Y HA 0.311 4.861 4.550 -0.000 0.000 0.294 484 Y C 0.953 176.784 175.900 -0.116 0.000 1.119 484 Y CA -0.203 57.865 58.100 -0.053 0.000 1.179 484 Y CB 0.049 38.461 38.460 -0.079 0.000 1.025 484 Y HN 0.189 nan 8.280 nan 0.000 0.541 485 V N 1.980 121.871 119.914 -0.038 0.000 2.370 485 V HA 0.448 4.568 4.120 -0.000 0.000 0.283 485 V C -0.277 175.780 176.094 -0.062 0.000 1.023 485 V CA -0.873 61.329 62.300 -0.162 0.000 0.857 485 V CB 1.435 33.080 31.823 -0.297 0.000 0.985 485 V HN 0.079 nan 8.190 nan 0.000 0.443 486 R N 3.211 123.697 120.500 -0.024 0.000 2.604 486 R HA 0.361 4.701 4.340 -0.000 0.000 0.281 486 R C -0.820 175.494 176.300 0.024 0.000 1.020 486 R CA -0.494 55.612 56.100 0.011 0.000 0.899 486 R CB 1.384 31.705 30.300 0.035 0.000 1.205 486 R HN 0.764 nan 8.270 nan 0.000 0.450 487 D N 2.909 123.322 120.400 0.023 0.000 2.751 487 D HA -0.219 4.421 4.640 -0.000 0.000 0.233 487 D C -0.465 175.850 176.300 0.024 0.000 1.149 487 D CA 1.997 56.013 54.000 0.027 0.000 0.682 487 D CB -0.694 40.128 40.800 0.035 0.000 1.068 487 D HN 0.917 nan 8.370 nan 0.000 0.429 488 D N -1.975 118.443 120.400 0.031 0.000 2.772 488 D HA -0.203 4.437 4.640 -0.000 0.000 0.233 488 D C -0.580 175.748 176.300 0.046 0.000 1.143 488 D CA 1.443 55.483 54.000 0.067 0.000 0.700 488 D CB -0.871 39.971 40.800 0.070 0.000 1.076 488 D HN 0.689 nan 8.370 nan 0.000 0.430 489 A N -0.219 122.577 122.820 -0.039 0.000 2.572 489 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 489 A C -0.270 177.170 177.584 -0.240 0.000 1.072 489 A CA -0.468 51.481 52.037 -0.147 0.000 0.691 489 A CB 1.348 20.223 19.000 -0.209 0.000 1.291 489 A HN 0.668 nan 8.150 nan 0.000 0.404 490 I N -2.430 117.925 120.570 -0.359 0.000 3.042 490 I HA 0.912 5.082 4.170 -0.000 0.000 0.310 490 I C -1.689 174.172 176.117 -0.425 0.000 1.117 490 I CA -1.091 60.044 61.300 -0.276 0.000 1.003 490 I CB 2.231 40.054 38.000 -0.295 0.000 1.228 490 I HN 0.420 nan 8.210 nan 0.000 0.443 491 F N 4.262 124.170 119.950 -0.070 0.000 2.477 491 F HA 0.584 5.111 4.527 -0.000 0.000 0.335 491 F C -0.306 175.484 175.800 -0.016 0.000 1.130 491 F CA -0.702 57.265 58.000 -0.054 0.000 0.948 491 F CB 1.842 40.817 39.000 -0.041 0.000 1.154 491 F HN 0.173 nan 8.300 nan 0.000 0.439 492 I N 3.296 123.960 120.570 0.157 0.000 2.412 492 I HA 0.385 4.555 4.170 -0.000 0.000 0.296 492 I C -0.357 175.880 176.117 0.201 0.000 0.987 492 I CA -0.804 60.614 61.300 0.196 0.000 1.180 492 I CB 1.803 39.962 38.000 0.264 0.000 1.340 492 I HN 0.580 nan 8.210 nan 0.000 0.455 493 K N 4.424 124.911 120.400 0.145 0.000 2.378 493 K HA 0.826 5.146 4.320 -0.000 0.000 0.252 493 K C -1.397 175.254 176.600 0.084 0.000 0.931 493 K CA -0.521 55.811 56.287 0.074 0.000 0.794 493 K CB 2.386 34.886 32.500 -0.001 0.000 1.181 493 K HN 0.748 nan 8.250 nan 0.000 0.425 494 A N 4.706 127.559 122.820 0.055 0.000 2.371 494 A HA 0.691 5.010 4.320 -0.000 0.000 0.311 494 A C -1.088 176.510 177.584 0.024 0.000 1.068 494 A CA -0.821 51.256 52.037 0.066 0.000 0.744 494 A CB 0.673 19.767 19.000 0.157 0.000 1.239 494 A HN 0.706 nan 8.150 nan 0.000 0.435 495 I N 2.816 123.406 120.570 0.032 0.000 2.468 495 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 495 I C -0.901 175.232 176.117 0.026 0.000 1.038 495 I CA -0.740 60.581 61.300 0.035 0.000 1.083 495 I CB 1.972 39.977 38.000 0.007 0.000 1.223 495 I HN 0.296 nan 8.210 nan 0.000 0.443 496 V N 5.192 125.176 119.914 0.116 0.000 2.364 496 V HA 0.121 4.241 4.120 -0.000 0.000 0.272 496 V C 0.424 176.550 176.094 0.054 0.000 1.036 496 V CA -0.484 61.871 62.300 0.092 0.000 0.880 496 V CB 1.341 33.337 31.823 0.288 0.000 0.991 496 V HN 0.699 nan 8.190 nan 0.000 0.460 497 D N 4.255 124.634 120.400 -0.034 0.000 2.458 497 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 497 D C 0.575 176.861 176.300 -0.024 0.000 1.146 497 D CA 0.025 54.002 54.000 -0.038 0.000 0.877 497 D CB 1.163 41.912 40.800 -0.085 0.000 1.176 497 D HN 0.496 nan 8.370 nan 0.000 0.461 498 L N 3.146 124.373 121.223 0.007 0.000 2.653 498 L HA 0.069 4.408 4.340 -0.000 0.000 0.231 498 L C 0.903 177.771 176.870 -0.002 0.000 1.153 498 L CA -0.154 54.701 54.840 0.024 0.000 0.933 498 L CB 0.008 42.104 42.059 0.061 0.000 1.175 498 L HN 0.285 nan 8.230 nan 0.000 0.473 499 T N 1.192 115.727 114.554 -0.031 0.000 2.822 499 T HA 0.212 4.562 4.350 -0.000 0.000 0.288 499 T C 1.243 175.917 174.700 -0.042 0.000 0.991 499 T CA 1.214 63.293 62.100 -0.036 0.000 1.176 499 T CB 0.652 69.490 68.868 -0.050 0.000 0.951 499 T HN 0.661 nan 8.240 nan 0.000 0.526 500 G N 2.718 111.503 108.800 -0.024 0.000 2.175 500 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 500 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 500 G C 0.018 174.913 174.900 -0.009 0.000 0.982 500 G CA -0.117 44.969 45.100 -0.024 0.000 0.641 500 G HN 0.639 nan 8.290 nan 0.000 0.527 501 L N 0.000 121.228 121.223 0.008 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.857 54.840 0.029 0.000 0.813 501 L CB 0.000 42.100 42.059 0.068 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502