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 1d0j_1_E 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 0.000 177.589 177.584 0.008 0.000 1.274 334 A CA 0.000 52.040 52.037 0.006 0.000 0.836 334 A CB 0.000 19.003 19.000 0.005 0.000 0.831 335 M N -0.103 119.502 119.600 0.009 0.000 2.149 335 M HA 0.311 4.791 4.480 -0.000 0.000 0.261 335 M C 2.416 178.723 176.300 0.013 0.000 1.064 335 M CA 2.902 58.209 55.300 0.011 0.000 1.102 335 M CB -2.137 30.469 32.600 0.011 0.000 1.369 335 M HN 1.582 nan 8.290 nan 0.000 0.408 336 A N 1.140 123.967 122.820 0.012 0.000 1.841 336 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 336 A C 2.165 179.758 177.584 0.014 0.000 1.199 336 A CA 2.983 55.028 52.037 0.013 0.000 0.621 336 A CB -1.801 17.206 19.000 0.011 0.000 0.835 336 A HN 0.915 nan 8.150 nan 0.000 0.445 337 D N -0.640 119.766 120.400 0.010 0.000 2.182 337 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 337 D C 1.905 178.212 176.300 0.012 0.000 0.986 337 D CA 1.712 55.717 54.000 0.009 0.000 0.847 337 D CB -0.468 40.335 40.800 0.004 0.000 0.942 337 D HN 0.371 nan 8.370 nan 0.000 0.467 338 L N 0.381 121.613 121.223 0.014 0.000 2.156 338 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 338 L C 2.784 179.667 176.870 0.021 0.000 1.095 338 L CA 2.578 57.428 54.840 0.017 0.000 0.770 338 L CB -0.651 41.417 42.059 0.015 0.000 0.914 338 L HN 0.389 nan 8.230 nan 0.000 0.439 339 E N -0.917 119.296 120.200 0.022 0.000 2.208 339 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 339 E C 2.078 178.696 176.600 0.031 0.000 0.988 339 E CA 1.460 57.876 56.400 0.027 0.000 0.828 339 E CB -1.065 28.650 29.700 0.025 0.000 0.763 339 E HN 0.715 nan 8.360 nan 0.000 0.478 340 Q N -0.042 119.774 119.800 0.027 0.000 2.016 340 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 340 Q C 2.710 178.728 176.000 0.030 0.000 0.978 340 Q CA 3.073 58.893 55.803 0.028 0.000 0.833 340 Q CB -1.403 27.346 28.738 0.018 0.000 0.895 340 Q HN 0.859 nan 8.270 nan 0.000 0.427 341 K N 0.186 120.602 120.400 0.026 0.000 2.113 341 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 341 K C 2.442 179.068 176.600 0.043 0.000 1.047 341 K CA 1.628 57.934 56.287 0.031 0.000 0.928 341 K CB -1.289 31.227 32.500 0.026 0.000 0.716 341 K HN 0.487 nan 8.250 nan 0.000 0.446 342 V N 0.647 120.586 119.914 0.042 0.000 2.307 342 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 342 V C 2.507 178.637 176.094 0.059 0.000 1.045 342 V CA 1.591 63.919 62.300 0.048 0.000 1.024 342 V CB -0.423 31.425 31.823 0.041 0.000 0.651 342 V HN 0.449 nan 8.190 nan 0.000 0.449 343 L N 0.658 121.916 121.223 0.058 0.000 2.083 343 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 343 L C 2.860 179.779 176.870 0.083 0.000 1.083 343 L CA 2.416 57.299 54.840 0.071 0.000 0.752 343 L CB -1.401 40.700 42.059 0.068 0.000 0.899 343 L HN 0.529 nan 8.230 nan 0.000 0.433 344 E N -0.568 119.674 120.200 0.070 0.000 2.051 344 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 344 E C 2.093 178.753 176.600 0.100 0.000 0.991 344 E CA 1.826 58.268 56.400 0.070 0.000 0.799 344 E CB -0.745 28.979 29.700 0.040 0.000 0.748 344 E HN 0.527 nan 8.360 nan 0.000 0.449 345 M N -0.319 119.340 119.600 0.099 0.000 2.108 345 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 345 M C 2.531 178.910 176.300 0.132 0.000 1.066 345 M CA 2.096 57.469 55.300 0.122 0.000 1.107 345 M CB -0.277 32.382 32.600 0.098 0.000 1.356 345 M HN 0.496 nan 8.290 nan 0.000 0.406 346 E N 0.397 120.663 120.200 0.110 0.000 2.118 346 E HA -0.209 4.140 4.350 -0.000 0.000 0.195 346 E C 1.806 178.484 176.600 0.130 0.000 0.992 346 E CA 1.495 57.959 56.400 0.107 0.000 0.804 346 E CB 0.071 29.825 29.700 0.089 0.000 0.741 346 E HN 0.517 nan 8.360 nan 0.000 0.458 347 A N 0.669 123.580 122.820 0.152 0.000 2.044 347 A HA 0.051 4.371 4.320 -0.000 0.000 0.213 347 A C 1.238 178.990 177.584 0.280 0.000 1.169 347 A CA 0.457 52.617 52.037 0.205 0.000 0.724 347 A CB -0.181 18.961 19.000 0.236 0.000 0.840 347 A HN 0.330 nan 8.150 nan 0.000 0.463 348 S N 0.635 116.467 115.700 0.221 0.000 2.566 348 S HA 0.371 4.840 4.470 -0.000 0.000 0.280 348 S C 0.232 174.929 174.600 0.161 0.000 1.343 348 S CA 0.410 58.720 58.200 0.183 0.000 1.036 348 S CB 0.206 63.486 63.200 0.133 0.000 0.866 348 S HN 0.897 nan 8.310 nan 0.000 0.526 349 T N -0.980 113.632 114.554 0.095 0.000 2.896 349 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 349 T C -1.100 173.571 174.700 -0.049 0.000 1.108 349 T CA -0.772 61.412 62.100 0.141 0.000 1.004 349 T CB 0.955 69.977 68.868 0.256 0.000 1.159 349 T HN 0.609 nan 8.240 nan 0.000 0.499 350 Y N 0.625 121.066 120.300 0.234 0.000 2.672 350 Y HA 0.306 4.856 4.550 -0.000 0.000 0.272 350 Y C 0.373 176.376 175.900 0.172 0.000 1.055 350 Y CA -1.008 57.212 58.100 0.201 0.000 1.151 350 Y CB 0.403 38.888 38.460 0.041 0.000 1.190 350 Y HN 0.821 nan 8.280 nan 0.000 0.574 351 D N -2.394 118.182 120.400 0.293 0.000 2.594 351 D HA 0.241 4.881 4.640 -0.000 0.000 0.256 351 D C 1.540 177.974 176.300 0.224 0.000 1.393 351 D CA 0.188 54.322 54.000 0.223 0.000 0.797 351 D CB 0.192 41.091 40.800 0.165 0.000 1.110 351 D HN 0.242 nan 8.370 nan 0.000 0.495 352 G N -0.228 108.757 108.800 0.309 0.000 2.168 352 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 352 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 352 G C -0.005 175.066 174.900 0.285 0.000 0.977 352 G CA 0.452 45.764 45.100 0.354 0.000 0.659 352 G HN 0.452 nan 8.290 nan 0.000 0.533 353 V N 0.656 120.684 119.914 0.191 0.000 2.384 353 V HA 0.733 4.853 4.120 -0.000 0.000 0.287 353 V C -0.503 175.596 176.094 0.008 0.000 1.020 353 V CA -0.743 61.601 62.300 0.072 0.000 0.850 353 V CB 1.499 33.355 31.823 0.055 0.000 0.987 353 V HN 0.373 nan 8.190 nan 0.000 0.436 354 F N 6.073 125.791 119.950 -0.386 0.000 2.556 354 F HA 0.719 5.246 4.527 -0.000 0.000 0.314 354 F C -0.671 174.980 175.800 -0.248 0.000 1.106 354 F CA -0.875 56.812 58.000 -0.522 0.000 0.911 354 F CB 1.581 39.706 39.000 -1.459 0.000 1.190 354 F HN 0.326 nan 8.300 nan 0.000 0.448 355 I N 5.370 125.443 120.570 -0.829 0.000 2.410 355 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 355 I C -1.636 174.109 176.117 -0.620 0.000 1.009 355 I CA -0.618 60.409 61.300 -0.455 0.000 1.111 355 I CB 1.227 39.121 38.000 -0.177 0.000 1.262 355 I HN 0.587 nan 8.210 nan 0.000 0.443 356 W N 8.587 129.596 121.300 -0.485 0.000 2.314 356 W HA 0.379 5.039 4.660 -0.000 0.000 0.310 356 W C -0.407 176.007 176.519 -0.175 0.000 1.075 356 W CA -1.437 55.744 57.345 -0.273 0.000 1.253 356 W CB 0.978 30.508 29.460 0.117 0.000 1.238 356 W HN 0.322 nan 8.180 nan 0.000 0.440 357 K N 7.082 127.423 120.400 -0.098 0.000 2.234 357 K HA 0.435 4.755 4.320 -0.000 0.000 0.277 357 K C -0.840 175.446 176.600 -0.523 0.000 1.038 357 K CA -0.392 55.556 56.287 -0.564 0.000 0.888 357 K CB 0.480 32.704 32.500 -0.460 0.000 1.091 357 K HN 0.545 nan 8.250 nan 0.000 0.467 358 I N 3.812 123.986 120.570 -0.660 0.000 2.359 358 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 358 I C -0.279 175.678 176.117 -0.267 0.000 1.018 358 I CA -0.433 60.583 61.300 -0.473 0.000 1.173 358 I CB 1.715 39.377 38.000 -0.562 0.000 1.326 358 I HN 0.574 nan 8.210 nan 0.000 0.462 359 S N 3.697 119.302 115.700 -0.157 0.000 2.672 359 S HA 0.242 4.712 4.470 -0.000 0.000 0.276 359 S C -0.050 174.546 174.600 -0.007 0.000 1.207 359 S CA -0.420 57.735 58.200 -0.074 0.000 1.002 359 S CB 0.788 63.957 63.200 -0.051 0.000 0.998 359 S HN 0.713 nan 8.310 nan 0.000 0.542 360 D N 0.046 120.461 120.400 0.024 0.000 2.746 360 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 360 D C 0.096 176.423 176.300 0.046 0.000 1.129 360 D CA 0.329 54.346 54.000 0.029 0.000 0.691 360 D CB -1.475 39.328 40.800 0.005 0.000 1.077 360 D HN 0.444 nan 8.370 nan 0.000 0.432 361 F N 0.994 120.900 119.950 -0.073 0.000 2.065 361 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 361 F C 2.294 178.066 175.800 -0.046 0.000 1.112 361 F CA 2.424 60.379 58.000 -0.075 0.000 1.212 361 F CB -0.651 38.308 39.000 -0.069 0.000 0.975 361 F HN 0.176 nan 8.300 nan 0.000 0.476 362 A N 0.666 123.440 122.820 -0.076 0.000 1.870 362 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 362 A C 2.414 179.880 177.584 -0.198 0.000 1.224 362 A CA 2.520 54.459 52.037 -0.163 0.000 0.650 362 A CB -1.250 17.738 19.000 -0.021 0.000 0.836 362 A HN 0.524 nan 8.150 nan 0.000 0.454 363 R N -0.205 120.226 120.500 -0.114 0.000 2.103 363 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 363 R C 2.255 178.476 176.300 -0.131 0.000 1.132 363 R CA 2.222 58.265 56.100 -0.095 0.000 0.925 363 R CB -0.368 29.901 30.300 -0.052 0.000 0.842 363 R HN 0.567 nan 8.270 nan 0.000 0.430 364 K N -0.202 120.115 120.400 -0.140 0.000 2.160 364 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 364 K C 2.317 178.788 176.600 -0.215 0.000 1.047 364 K CA 1.163 57.364 56.287 -0.144 0.000 0.930 364 K CB -0.204 32.227 32.500 -0.115 0.000 0.720 364 K HN 0.107 nan 8.250 nan 0.000 0.450 365 R N 1.301 121.575 120.500 -0.377 0.000 2.070 365 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 365 R C 2.159 178.320 176.300 -0.230 0.000 1.137 365 R CA 1.542 57.376 56.100 -0.443 0.000 0.945 365 R CB -0.291 29.548 30.300 -0.769 0.000 0.845 365 R HN 0.260 nan 8.270 nan 0.000 0.430 366 Q N 0.861 120.549 119.800 -0.187 0.000 1.993 366 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 366 Q C 2.016 177.967 176.000 -0.082 0.000 0.984 366 Q CA 1.657 57.393 55.803 -0.111 0.000 0.837 366 Q CB -0.413 28.272 28.738 -0.088 0.000 0.902 366 Q HN 0.481 nan 8.270 nan 0.000 0.423 367 E N 0.506 120.657 120.200 -0.081 0.000 2.208 367 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 367 E C 1.790 178.359 176.600 -0.052 0.000 1.014 367 E CA 1.231 57.595 56.400 -0.059 0.000 0.819 367 E CB -0.148 29.518 29.700 -0.058 0.000 0.735 367 E HN 0.367 nan 8.360 nan 0.000 0.469 368 A N 0.701 123.482 122.820 -0.065 0.000 1.872 368 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 368 A C 2.518 180.092 177.584 -0.017 0.000 1.187 368 A CA 1.024 53.038 52.037 -0.038 0.000 0.614 368 A CB -0.598 18.377 19.000 -0.041 0.000 0.826 368 A HN 0.117 nan 8.150 nan 0.000 0.442 369 V N 0.160 120.054 119.914 -0.034 0.000 2.282 369 V HA -0.294 3.825 4.120 -0.000 0.000 0.249 369 V C 2.971 179.056 176.094 -0.014 0.000 1.057 369 V CA 2.067 64.354 62.300 -0.022 0.000 1.032 369 V CB -1.205 30.596 31.823 -0.036 0.000 0.645 369 V HN 0.601 nan 8.190 nan 0.000 0.447 370 A N -0.793 122.014 122.820 -0.022 0.000 2.172 370 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 370 A C 2.160 179.738 177.584 -0.009 0.000 1.154 370 A CA 1.436 53.463 52.037 -0.016 0.000 0.701 370 A CB -0.773 18.214 19.000 -0.021 0.000 0.789 370 A HN 1.315 nan 8.150 nan 0.000 0.465 371 G N -1.180 107.617 108.800 -0.005 0.000 2.179 371 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 371 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 371 G C 1.080 175.977 174.900 -0.006 0.000 0.977 371 G CA 0.930 46.032 45.100 0.003 0.000 0.641 371 G HN 0.565 nan 8.290 nan 0.000 0.533 372 R N -0.192 120.299 120.500 -0.014 0.000 2.073 372 R HA 0.207 4.547 4.340 -0.000 0.000 0.234 372 R C 1.155 177.441 176.300 -0.023 0.000 1.134 372 R CA 1.640 57.730 56.100 -0.017 0.000 0.952 372 R CB -0.034 30.254 30.300 -0.020 0.000 0.850 372 R HN 0.514 nan 8.270 nan 0.000 0.433 373 I N 1.160 121.710 120.570 -0.033 0.000 2.641 373 I HA 0.158 4.328 4.170 -0.000 0.000 0.275 373 I C -1.822 174.253 176.117 -0.071 0.000 1.129 373 I CA -1.626 59.643 61.300 -0.051 0.000 1.094 373 I CB 2.198 40.169 38.000 -0.049 0.000 1.232 373 I HN 0.010 nan 8.210 nan 0.000 0.503 374 P HA -0.103 nan 4.420 nan 0.000 0.214 374 P C 0.579 177.726 177.300 -0.255 0.000 1.163 374 P CA 1.150 64.216 63.100 -0.056 0.000 0.883 374 P CB 0.643 32.364 31.700 0.035 0.000 0.788 375 A N -0.577 121.973 122.820 -0.451 0.000 2.350 375 A HA 0.740 5.060 4.320 -0.000 0.000 0.318 375 A C -0.537 176.795 177.584 -0.421 0.000 1.132 375 A CA -0.798 50.806 52.037 -0.723 0.000 0.811 375 A CB 1.105 19.387 19.000 -1.198 0.000 1.313 375 A HN 0.027 nan 8.150 nan 0.000 0.454 376 I N 0.493 120.865 120.570 -0.329 0.000 2.534 376 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 376 I C -1.354 174.786 176.117 0.038 0.000 1.077 376 I CA -0.053 61.210 61.300 -0.062 0.000 1.051 376 I CB 1.841 39.931 38.000 0.149 0.000 1.234 376 I HN 0.577 nan 8.210 nan 0.000 0.425 377 F N 3.500 123.493 119.950 0.072 0.000 2.375 377 F HA 0.367 4.894 4.527 -0.000 0.000 0.333 377 F C 1.148 176.797 175.800 -0.252 0.000 1.104 377 F CA -0.240 57.708 58.000 -0.087 0.000 1.149 377 F CB 1.635 40.555 39.000 -0.133 0.000 1.190 377 F HN 0.488 nan 8.300 nan 0.000 0.533 378 S N 2.470 117.834 115.700 -0.560 0.000 2.687 378 S HA 0.635 5.105 4.470 -0.000 0.000 0.283 378 S C -2.722 171.550 174.600 -0.546 0.000 1.170 378 S CA -1.542 55.934 58.200 -1.206 0.000 1.008 378 S CB 1.410 63.393 63.200 -2.028 0.000 1.026 378 S HN 0.233 nan 8.310 nan 0.000 0.541 379 P HA 0.356 nan 4.420 nan 0.000 0.271 379 P C -0.747 176.324 177.300 -0.381 0.000 1.244 379 P CA -0.336 62.640 63.100 -0.207 0.000 0.793 379 P CB 0.188 31.904 31.700 0.026 0.000 0.984 380 A N 1.119 123.750 122.820 -0.316 0.000 2.304 380 A HA 0.681 5.001 4.320 -0.000 0.000 0.271 380 A C -0.466 176.854 177.584 -0.440 0.000 1.091 380 A CA -0.026 51.718 52.037 -0.489 0.000 0.812 380 A CB -0.436 18.273 19.000 -0.486 0.000 1.056 380 A HN 0.561 nan 8.150 nan 0.000 0.489 381 F N -1.497 117.951 119.950 -0.836 0.000 2.668 381 F HA 0.798 5.325 4.527 -0.000 0.000 0.309 381 F C -1.681 173.685 175.800 -0.722 0.000 1.117 381 F CA -1.332 56.302 58.000 -0.610 0.000 0.951 381 F CB 1.012 39.744 39.000 -0.446 0.000 1.323 381 F HN 0.478 nan 8.300 nan 0.000 0.451 382 Y N -0.684 119.500 120.300 -0.194 0.000 2.633 382 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 382 Y C 1.238 177.212 175.900 0.122 0.000 1.045 382 Y CA -0.796 57.240 58.100 -0.107 0.000 1.098 382 Y CB 1.771 40.181 38.460 -0.083 0.000 1.296 382 Y HN 0.757 nan 8.280 nan 0.000 0.494 383 T N -3.016 111.748 114.554 0.349 0.000 3.088 383 T HA 0.293 4.643 4.350 -0.000 0.000 0.259 383 T C 0.228 175.102 174.700 0.289 0.000 1.122 383 T CA 0.712 63.013 62.100 0.335 0.000 1.095 383 T CB -0.395 68.715 68.868 0.402 0.000 0.930 383 T HN 0.669 nan 8.240 nan 0.000 0.508 384 S N -1.024 114.864 115.700 0.312 0.000 2.656 384 S HA 0.514 4.984 4.470 -0.000 0.000 0.265 384 S C 0.222 174.960 174.600 0.230 0.000 1.110 384 S CA -0.933 57.408 58.200 0.234 0.000 0.821 384 S CB 1.612 64.901 63.200 0.149 0.000 1.099 384 S HN -0.005 nan 8.310 nan 0.000 0.471 385 R N 0.212 120.695 120.500 -0.028 0.000 2.103 385 R HA 0.009 4.349 4.340 -0.000 0.000 0.242 385 R C 0.244 176.146 176.300 -0.663 0.000 1.142 385 R CA 2.086 57.876 56.100 -0.516 0.000 0.960 385 R CB -0.703 29.157 30.300 -0.734 0.000 0.858 385 R HN 0.761 nan 8.270 nan 0.000 0.439 386 Y N -1.273 119.032 120.300 0.008 0.000 2.634 386 Y HA 0.454 5.004 4.550 -0.000 0.000 0.292 386 Y C 0.699 176.613 175.900 0.024 0.000 0.996 386 Y CA -0.405 57.694 58.100 -0.001 0.000 1.165 386 Y CB 0.894 39.335 38.460 -0.033 0.000 1.194 386 Y HN 0.111 nan 8.280 nan 0.000 0.585 387 G N -0.960 107.946 108.800 0.175 0.000 2.857 387 G HA2 0.298 4.258 3.960 -0.000 0.000 0.217 387 G HA3 0.298 4.258 3.960 -0.000 0.000 0.217 387 G C -1.121 173.871 174.900 0.152 0.000 1.357 387 G CA -0.684 44.476 45.100 0.099 0.000 1.033 387 G HN 0.130 nan 8.290 nan 0.000 0.571 388 Y N 0.145 120.558 120.300 0.189 0.000 2.578 388 Y HA 0.259 4.809 4.550 -0.000 0.000 0.339 388 Y C 1.007 176.923 175.900 0.027 0.000 1.231 388 Y CA 0.393 58.579 58.100 0.143 0.000 1.461 388 Y CB 0.692 39.245 38.460 0.156 0.000 1.323 388 Y HN 0.240 nan 8.280 nan 0.000 0.590 389 K N 3.796 124.222 120.400 0.043 0.000 2.185 389 K HA 0.642 4.962 4.320 -0.000 0.000 0.269 389 K C -1.246 174.993 176.600 -0.602 0.000 0.987 389 K CA -0.382 55.619 56.287 -0.476 0.000 0.865 389 K CB 0.582 32.901 32.500 -0.301 0.000 1.090 389 K HN 0.767 nan 8.250 nan 0.000 0.450 390 M N 2.794 121.795 119.600 -0.999 0.000 2.618 390 M HA 0.471 4.951 4.480 -0.000 0.000 0.281 390 M C -1.124 174.475 176.300 -1.169 0.000 1.267 390 M CA -0.898 53.731 55.300 -1.118 0.000 0.845 390 M CB 2.139 33.989 32.600 -1.251 0.000 1.732 390 M HN 0.905 nan 8.290 nan 0.000 0.461 391 C N -0.406 118.385 119.300 -0.848 0.000 3.321 391 C HA 0.837 5.297 4.460 -0.000 0.000 0.329 391 C C -1.730 173.107 174.990 -0.255 0.000 1.394 391 C CA -1.131 57.581 59.018 -0.509 0.000 1.291 391 C CB 0.756 28.214 27.740 -0.469 0.000 1.606 391 C HN 0.944 nan 8.230 nan 0.000 0.463 392 L N 1.474 122.608 121.223 -0.147 0.000 2.330 392 L HA 0.741 5.081 4.340 -0.000 0.000 0.271 392 L C 0.033 176.954 176.870 0.084 0.000 1.013 392 L CA -0.564 54.305 54.840 0.048 0.000 0.816 392 L CB 1.552 43.715 42.059 0.173 0.000 1.287 392 L HN 0.853 nan 8.230 nan 0.000 0.435 393 R N 2.551 123.189 120.500 0.231 0.000 2.513 393 R HA 0.639 4.979 4.340 -0.000 0.000 0.301 393 R C -1.600 174.890 176.300 0.316 0.000 0.968 393 R CA -0.465 55.722 56.100 0.146 0.000 0.872 393 R CB 1.953 32.241 30.300 -0.019 0.000 1.177 393 R HN 0.670 nan 8.270 nan 0.000 0.444 394 I N 3.417 124.131 120.570 0.240 0.000 2.646 394 I HA 0.410 4.580 4.170 -0.000 0.000 0.299 394 I C -1.555 174.594 176.117 0.053 0.000 1.036 394 I CA -1.069 60.399 61.300 0.281 0.000 1.074 394 I CB 1.662 39.827 38.000 0.274 0.000 1.258 394 I HN 0.694 nan 8.210 nan 0.000 0.430 395 Y N 6.990 127.400 120.300 0.182 0.000 2.575 395 Y HA 0.337 4.887 4.550 -0.000 0.000 0.326 395 Y C 0.807 176.775 175.900 0.113 0.000 0.979 395 Y CA -0.604 57.569 58.100 0.121 0.000 1.286 395 Y CB 1.338 39.889 38.460 0.151 0.000 1.093 395 Y HN 0.489 nan 8.280 nan 0.000 0.501 396 L N 1.553 122.864 121.223 0.148 0.000 2.261 396 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 396 L C 0.856 177.797 176.870 0.118 0.000 1.114 396 L CA 1.473 56.383 54.840 0.118 0.000 0.777 396 L CB -0.034 42.019 42.059 -0.010 0.000 0.910 396 L HN 0.582 nan 8.230 nan 0.000 0.440 397 N N 0.008 118.791 118.700 0.138 0.000 2.644 397 N HA 0.284 5.024 4.740 -0.000 0.000 0.313 397 N C 0.050 175.655 175.510 0.158 0.000 1.863 397 N CA 0.422 53.539 53.050 0.113 0.000 0.918 397 N CB 0.481 39.001 38.487 0.055 0.000 1.320 397 N HN 0.194 nan 8.380 nan 0.000 0.490 398 G N 1.246 110.175 108.800 0.215 0.000 3.016 398 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.518 398 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.518 398 G C -0.754 174.179 174.900 0.055 0.000 1.586 398 G CA 0.114 45.320 45.100 0.177 0.000 1.051 398 G HN 0.623 nan 8.290 nan 0.000 0.572 399 D N -0.491 119.835 120.400 -0.123 0.000 2.661 399 D HA 0.697 5.337 4.640 -0.000 0.000 0.228 399 D C 1.048 177.262 176.300 -0.143 0.000 1.183 399 D CA 1.378 55.152 54.000 -0.377 0.000 0.844 399 D CB 1.192 41.286 40.800 -1.178 0.000 1.555 399 D HN 1.914 nan 8.370 nan 0.000 0.453 400 G N 1.066 109.791 108.800 -0.125 0.000 2.627 400 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.312 400 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.312 400 G C 1.232 176.131 174.900 -0.001 0.000 1.299 400 G CA 1.398 46.471 45.100 -0.045 0.000 0.989 400 G HN 1.255 nan 8.290 nan 0.000 0.547 401 T N -1.393 113.171 114.554 0.017 0.000 3.093 401 T HA 0.241 4.591 4.350 -0.000 0.000 0.270 401 T C 1.850 176.593 174.700 0.073 0.000 1.170 401 T CA 1.703 63.823 62.100 0.034 0.000 1.072 401 T CB -0.306 68.576 68.868 0.023 0.000 0.863 401 T HN 1.873 nan 8.240 nan 0.000 0.562 402 G N -0.185 108.663 108.800 0.079 0.000 3.228 402 G HA2 0.456 4.416 3.960 -0.000 0.000 0.245 402 G HA3 0.456 4.416 3.960 -0.000 0.000 0.245 402 G C 0.626 175.604 174.900 0.131 0.000 1.051 402 G CA -0.214 44.989 45.100 0.173 0.000 0.809 402 G HN 0.859 nan 8.290 nan 0.000 0.531 403 R N 0.502 121.039 120.500 0.061 0.000 2.583 403 R HA 0.439 4.779 4.340 -0.000 0.000 0.274 403 R C 1.742 178.067 176.300 0.042 0.000 0.998 403 R CA 0.806 56.932 56.100 0.043 0.000 1.081 403 R CB -0.983 29.327 30.300 0.016 0.000 0.940 403 R HN 1.579 nan 8.270 nan 0.000 0.413 404 G N 0.596 109.421 108.800 0.042 0.000 2.451 404 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.253 404 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.253 404 G C 1.362 176.258 174.900 -0.006 0.000 1.033 404 G CA 1.946 47.057 45.100 0.019 0.000 0.633 404 G HN 1.964 nan 8.290 nan 0.000 0.537 405 T N -4.377 110.163 114.554 -0.022 0.000 2.999 405 T HA 0.388 4.738 4.350 -0.000 0.000 0.247 405 T C 0.953 175.508 174.700 -0.242 0.000 1.012 405 T CA 0.931 62.950 62.100 -0.136 0.000 1.048 405 T CB 0.415 69.171 68.868 -0.188 0.000 1.020 405 T HN 0.526 nan 8.240 nan 0.000 0.478 406 H N -0.094 119.000 119.070 0.040 0.000 2.771 406 H HA 0.620 5.176 4.556 -0.000 0.000 0.344 406 H C -1.046 174.336 175.328 0.091 0.000 1.260 406 H CA -1.114 54.964 56.048 0.051 0.000 1.276 406 H CB 2.001 31.788 29.762 0.043 0.000 1.881 406 H HN 0.148 nan 8.280 nan 0.000 0.615 407 L N 1.156 122.557 121.223 0.296 0.000 2.280 407 L HA 0.316 4.656 4.340 -0.000 0.000 0.287 407 L C -0.672 176.372 176.870 0.290 0.000 1.023 407 L CA -0.351 54.651 54.840 0.271 0.000 0.819 407 L CB 0.754 42.968 42.059 0.258 0.000 1.212 407 L HN 0.366 nan 8.230 nan 0.000 0.420 408 S N 6.425 122.305 115.700 0.300 0.000 2.442 408 S HA 0.522 4.992 4.470 -0.000 0.000 0.297 408 S C -0.501 174.257 174.600 0.262 0.000 1.131 408 S CA -0.476 57.864 58.200 0.234 0.000 1.092 408 S CB 1.332 64.715 63.200 0.305 0.000 0.998 408 S HN 0.559 nan 8.310 nan 0.000 0.478 409 L N 4.375 125.536 121.223 -0.104 0.000 2.325 409 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 409 L C -1.749 174.936 176.870 -0.308 0.000 1.004 409 L CA -0.612 54.161 54.840 -0.111 0.000 0.823 409 L CB 0.782 42.554 42.059 -0.478 0.000 1.236 409 L HN 0.561 nan 8.230 nan 0.000 0.415 410 F N 3.299 123.348 119.950 0.164 0.000 2.561 410 F HA 0.423 4.950 4.527 -0.000 0.000 0.321 410 F C -0.292 175.668 175.800 0.266 0.000 1.065 410 F CA -0.684 57.435 58.000 0.199 0.000 0.934 410 F CB 1.679 40.777 39.000 0.164 0.000 1.215 410 F HN 0.201 nan 8.300 nan 0.000 0.471 411 F N 2.076 122.236 119.950 0.349 0.000 2.399 411 F HA 0.729 5.256 4.527 -0.000 0.000 0.334 411 F C -0.891 174.979 175.800 0.118 0.000 1.097 411 F CA -1.087 57.067 58.000 0.257 0.000 1.076 411 F CB 1.034 40.291 39.000 0.429 0.000 1.162 411 F HN 0.109 nan 8.300 nan 0.000 0.495 412 V N 6.693 126.163 119.914 -0.741 0.000 2.443 412 V HA 0.284 4.404 4.120 -0.000 0.000 0.293 412 V C -0.766 174.754 176.094 -0.956 0.000 1.021 412 V CA -0.961 60.947 62.300 -0.653 0.000 0.848 412 V CB 1.377 33.009 31.823 -0.319 0.000 0.998 412 V HN 0.581 nan 8.190 nan 0.000 0.424 413 V N 6.776 126.222 119.914 -0.781 0.000 2.408 413 V HA 0.368 4.488 4.120 -0.000 0.000 0.267 413 V C 0.351 176.212 176.094 -0.388 0.000 1.047 413 V CA 0.158 62.091 62.300 -0.612 0.000 0.937 413 V CB 0.853 32.437 31.823 -0.398 0.000 0.999 413 V HN 0.799 nan 8.190 nan 0.000 0.472 414 M N 3.784 123.166 119.600 -0.363 0.000 2.613 414 M HA 0.469 4.949 4.480 -0.000 0.000 0.301 414 M C 0.099 176.311 176.300 -0.146 0.000 1.205 414 M CA -0.766 54.366 55.300 -0.279 0.000 0.950 414 M CB 1.357 33.752 32.600 -0.343 0.000 1.585 414 M HN 0.400 nan 8.290 nan 0.000 0.490 415 K N 0.980 121.300 120.400 -0.133 0.000 2.338 415 K HA 0.300 4.620 4.320 -0.000 0.000 0.290 415 K C -0.204 176.392 176.600 -0.007 0.000 1.069 415 K CA -0.135 56.111 56.287 -0.068 0.000 0.941 415 K CB 0.206 32.651 32.500 -0.092 0.000 1.023 415 K HN 0.781 nan 8.250 nan 0.000 0.477 416 G N 3.862 112.715 108.800 0.087 0.000 2.451 416 G HA2 0.219 4.179 3.960 -0.000 0.000 0.303 416 G HA3 0.219 4.179 3.960 -0.000 0.000 0.303 416 G C -1.587 173.392 174.900 0.132 0.000 1.166 416 G CA -1.398 43.791 45.100 0.147 0.000 0.884 416 G HN 0.594 nan 8.290 nan 0.000 0.514 417 P HA -0.039 nan 4.420 nan 0.000 0.230 417 P C 0.375 177.737 177.300 0.103 0.000 1.158 417 P CA 0.674 63.835 63.100 0.103 0.000 0.769 417 P CB 0.501 32.265 31.700 0.106 0.000 0.807 418 N N -0.159 118.622 118.700 0.136 0.000 2.235 418 N HA 0.015 4.755 4.740 -0.000 0.000 0.231 418 N C 0.659 176.245 175.510 0.127 0.000 1.177 418 N CA -0.139 52.977 53.050 0.110 0.000 0.874 418 N CB 0.115 38.678 38.487 0.128 0.000 1.097 418 N HN 0.000 nan 8.380 nan 0.000 0.518 419 D N 2.017 122.536 120.400 0.199 0.000 2.133 419 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 419 D C 1.832 178.365 176.300 0.388 0.000 1.001 419 D CA 1.137 55.368 54.000 0.386 0.000 0.844 419 D CB -0.088 40.913 40.800 0.335 0.000 0.944 419 D HN 0.273 nan 8.370 nan 0.000 0.447 420 A N 0.218 123.162 122.820 0.206 0.000 2.139 420 A HA -0.129 4.191 4.320 -0.000 0.000 0.221 420 A C 2.175 179.841 177.584 0.136 0.000 1.159 420 A CA 0.913 53.048 52.037 0.163 0.000 0.662 420 A CB -0.553 18.495 19.000 0.079 0.000 0.796 420 A HN 0.287 nan 8.150 nan 0.000 0.463 421 L N -1.055 120.222 121.223 0.090 0.000 2.607 421 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 421 L C -0.527 176.321 176.870 -0.038 0.000 1.123 421 L CA -0.449 54.404 54.840 0.022 0.000 0.890 421 L CB 0.034 42.086 42.059 -0.011 0.000 1.103 421 L HN 0.168 nan 8.230 nan 0.000 0.468 422 L N 0.213 121.397 121.223 -0.065 0.000 2.344 422 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 422 L C 0.827 177.457 176.870 -0.400 0.000 1.035 422 L CA -0.134 54.485 54.840 -0.368 0.000 0.807 422 L CB 0.754 42.319 42.059 -0.824 0.000 1.237 422 L HN -0.010 nan 8.230 nan 0.000 0.442 423 R N 1.100 121.383 120.500 -0.362 0.000 2.389 423 R HA 0.441 4.781 4.340 -0.000 0.000 0.295 423 R C -1.279 174.810 176.300 -0.352 0.000 1.075 423 R CA -0.196 55.785 56.100 -0.199 0.000 1.005 423 R CB -0.415 29.844 30.300 -0.068 0.000 0.987 423 R HN 0.639 nan 8.270 nan 0.000 0.452 424 W N 2.125 123.537 121.300 0.185 0.000 2.864 424 W HA 0.573 5.233 4.660 -0.000 0.000 0.343 424 W C -1.464 175.143 176.519 0.146 0.000 1.109 424 W CA -1.793 55.678 57.345 0.211 0.000 1.192 424 W CB 1.472 31.045 29.460 0.189 0.000 1.426 424 W HN 0.665 nan 8.180 nan 0.000 0.529 425 P HA 0.137 nan 4.420 nan 0.000 0.275 425 P C -0.953 176.615 177.300 0.446 0.000 1.266 425 P CA -0.342 63.097 63.100 0.565 0.000 0.793 425 P CB 0.747 32.693 31.700 0.411 0.000 1.074 426 F N 1.705 121.916 119.950 0.435 0.000 2.541 426 F HA 0.116 4.643 4.527 -0.000 0.000 0.378 426 F C 0.754 176.564 175.800 0.017 0.000 1.068 426 F CA 0.050 58.105 58.000 0.091 0.000 1.199 426 F CB -0.157 39.021 39.000 0.297 0.000 1.091 426 F HN 0.246 nan 8.300 nan 0.000 0.555 427 N N 4.240 122.517 118.700 -0.706 0.000 2.571 427 N HA 0.120 4.860 4.740 -0.000 0.000 0.298 427 N C -1.433 173.686 175.510 -0.651 0.000 1.671 427 N CA -0.315 52.422 53.050 -0.522 0.000 0.900 427 N CB 0.093 38.427 38.487 -0.255 0.000 1.365 427 N HN 0.496 nan 8.380 nan 0.000 0.493 428 Q N 0.173 119.342 119.800 -1.053 0.000 2.306 428 Q HA 0.264 4.604 4.340 -0.000 0.000 0.265 428 Q C -0.473 175.275 176.000 -0.421 0.000 1.022 428 Q CA -0.551 54.853 55.803 -0.665 0.000 0.853 428 Q CB 2.100 30.421 28.738 -0.695 0.000 1.327 428 Q HN 0.231 nan 8.270 nan 0.000 0.449 429 K N 0.836 121.052 120.400 -0.306 0.000 2.326 429 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 429 K C -0.908 175.455 176.600 -0.395 0.000 1.018 429 K CA -0.182 55.918 56.287 -0.311 0.000 0.962 429 K CB 0.594 32.964 32.500 -0.216 0.000 0.953 429 K HN 0.322 nan 8.250 nan 0.000 0.475 430 V N 3.309 122.819 119.914 -0.673 0.000 2.487 430 V HA 0.236 4.356 4.120 -0.000 0.000 0.298 430 V C -0.534 175.195 176.094 -0.607 0.000 1.028 430 V CA -0.818 61.022 62.300 -0.768 0.000 0.860 430 V CB 1.844 32.867 31.823 -1.334 0.000 0.991 430 V HN 0.832 nan 8.190 nan 0.000 0.427 431 T N 6.666 121.042 114.554 -0.297 0.000 2.779 431 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 431 T C -0.443 174.223 174.700 -0.057 0.000 0.987 431 T CA -0.237 61.779 62.100 -0.141 0.000 0.966 431 T CB 0.749 69.576 68.868 -0.069 0.000 0.933 431 T HN 0.362 nan 8.240 nan 0.000 0.442 432 L N 4.196 125.425 121.223 0.009 0.000 2.329 432 L HA 0.709 5.049 4.340 -0.000 0.000 0.279 432 L C -0.296 176.701 176.870 0.211 0.000 1.014 432 L CA -0.755 54.099 54.840 0.023 0.000 0.814 432 L CB 1.675 43.634 42.059 -0.167 0.000 1.257 432 L HN 0.446 nan 8.230 nan 0.000 0.424 433 M N 3.705 123.443 119.600 0.229 0.000 2.550 433 M HA 0.465 4.945 4.480 -0.000 0.000 0.292 433 M C -1.537 175.000 176.300 0.395 0.000 1.221 433 M CA -0.696 54.816 55.300 0.353 0.000 0.873 433 M CB 3.129 35.805 32.600 0.127 0.000 1.727 433 M HN 0.295 nan 8.290 nan 0.000 0.459 434 L N 3.276 124.730 121.223 0.385 0.000 2.316 434 L HA 0.567 4.906 4.340 -0.000 0.000 0.280 434 L C -1.393 175.659 176.870 0.304 0.000 1.006 434 L CA -0.251 54.759 54.840 0.284 0.000 0.836 434 L CB 0.923 43.042 42.059 0.100 0.000 1.221 434 L HN 0.618 nan 8.230 nan 0.000 0.418 435 L N 3.649 125.040 121.223 0.280 0.000 2.416 435 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 435 L C -0.099 177.082 176.870 0.518 0.000 1.161 435 L CA -0.291 54.758 54.840 0.349 0.000 0.845 435 L CB 0.657 42.779 42.059 0.105 0.000 1.119 435 L HN 0.626 nan 8.230 nan 0.000 0.464 436 D N 2.541 123.289 120.400 0.581 0.000 2.359 436 D HA 0.093 4.733 4.640 -0.000 0.000 0.230 436 D C 0.539 176.835 176.300 -0.007 0.000 1.118 436 D CA -0.234 53.781 54.000 0.025 0.000 0.844 436 D CB 1.081 41.670 40.800 -0.352 0.000 1.059 436 D HN 0.434 nan 8.370 nan 0.000 0.493 437 Q N 2.504 122.287 119.800 -0.029 0.000 2.557 437 Q HA -0.007 4.333 4.340 -0.000 0.000 0.217 437 Q C 0.080 176.027 176.000 -0.088 0.000 0.978 437 Q CA 0.482 56.258 55.803 -0.045 0.000 0.950 437 Q CB 0.019 28.751 28.738 -0.011 0.000 0.991 437 Q HN 0.451 nan 8.270 nan 0.000 0.533 438 N N 0.226 118.841 118.700 -0.142 0.000 2.197 438 N HA -0.001 4.739 4.740 -0.000 0.000 0.228 438 N C -0.771 174.643 175.510 -0.161 0.000 1.212 438 N CA -0.142 52.823 53.050 -0.143 0.000 0.883 438 N CB 0.505 38.893 38.487 -0.164 0.000 1.107 438 N HN 0.065 nan 8.380 nan 0.000 0.519 439 N N 1.071 119.664 118.700 -0.178 0.000 2.725 439 N HA -0.286 4.454 4.740 -0.000 0.000 0.280 439 N C 0.365 175.725 175.510 -0.250 0.000 1.017 439 N CA 1.102 54.009 53.050 -0.239 0.000 0.813 439 N CB -0.294 38.137 38.487 -0.094 0.000 0.931 439 N HN 0.568 nan 8.380 nan 0.000 0.570 440 R N -0.267 120.049 120.500 -0.306 0.000 2.556 440 R HA 0.470 4.809 4.340 -0.000 0.000 0.276 440 R C 0.734 176.910 176.300 -0.207 0.000 0.931 440 R CA 1.471 57.442 56.100 -0.214 0.000 1.061 440 R CB -0.342 29.852 30.300 -0.175 0.000 1.432 440 R HN 0.945 nan 8.270 nan 0.000 0.547 441 E N 1.130 121.154 120.200 -0.294 0.000 3.843 441 E HA 0.343 4.693 4.350 -0.000 0.000 0.391 441 E C -1.604 174.947 176.600 -0.083 0.000 1.038 441 E CA -0.659 55.645 56.400 -0.160 0.000 0.745 441 E CB -1.145 28.523 29.700 -0.053 0.000 1.301 441 E HN 0.473 nan 8.360 nan 0.000 0.504 442 H N 0.092 119.229 119.070 0.112 0.000 2.505 442 H HA 0.543 5.099 4.556 -0.000 0.000 0.351 442 H C 0.491 175.900 175.328 0.134 0.000 1.151 442 H CA -0.667 55.494 56.048 0.188 0.000 1.339 442 H CB 1.925 31.760 29.762 0.122 0.000 1.483 442 H HN 0.394 nan 8.280 nan 0.000 0.558 443 V N 4.971 125.012 119.914 0.212 0.000 2.389 443 V HA 0.121 4.241 4.120 -0.000 0.000 0.264 443 V C 0.682 176.771 176.094 -0.008 0.000 1.049 443 V CA 0.020 62.267 62.300 -0.089 0.000 0.932 443 V CB -0.014 31.534 31.823 -0.458 0.000 1.011 443 V HN 0.505 nan 8.190 nan 0.000 0.475 444 I N 4.092 124.679 120.570 0.028 0.000 2.846 444 I HA 0.790 4.960 4.170 -0.000 0.000 0.307 444 I C -1.201 174.996 176.117 0.133 0.000 1.053 444 I CA -0.304 61.078 61.300 0.137 0.000 1.050 444 I CB 2.402 40.474 38.000 0.120 0.000 1.239 444 I HN 0.654 nan 8.210 nan 0.000 0.439 445 D N 3.928 124.466 120.400 0.230 0.000 2.683 445 D HA 0.758 5.398 4.640 -0.000 0.000 0.246 445 D C -1.824 174.572 176.300 0.160 0.000 1.238 445 D CA -0.055 54.068 54.000 0.206 0.000 0.759 445 D CB 2.255 43.250 40.800 0.325 0.000 1.349 445 D HN 0.863 nan 8.370 nan 0.000 0.426 446 A N 0.636 123.528 122.820 0.120 0.000 2.593 446 A HA 0.926 5.246 4.320 -0.000 0.000 0.290 446 A C -1.728 175.935 177.584 0.132 0.000 1.126 446 A CA -0.668 51.385 52.037 0.026 0.000 0.695 446 A CB 1.198 20.177 19.000 -0.035 0.000 1.290 446 A HN 0.893 nan 8.150 nan 0.000 0.414 447 F N -1.181 118.752 119.950 -0.027 0.000 2.708 447 F HA 0.754 5.281 4.527 -0.000 0.000 0.309 447 F C -1.036 174.711 175.800 -0.089 0.000 1.120 447 F CA -1.079 56.898 58.000 -0.039 0.000 0.978 447 F CB 1.064 40.060 39.000 -0.008 0.000 1.283 447 F HN 0.497 nan 8.300 nan 0.000 0.439 448 R N 2.086 122.695 120.500 0.181 0.000 2.428 448 R HA 0.517 4.857 4.340 -0.000 0.000 0.294 448 R C -2.780 173.553 176.300 0.054 0.000 1.000 448 R CA -1.948 54.158 56.100 0.011 0.000 0.960 448 R CB 1.120 31.396 30.300 -0.039 0.000 1.076 448 R HN 0.442 nan 8.270 nan 0.000 0.475 449 P HA -0.026 nan 4.420 nan 0.000 0.268 449 P C -0.516 176.505 177.300 -0.464 0.000 1.204 449 P CA -0.093 62.568 63.100 -0.731 0.000 0.768 449 P CB 0.437 31.537 31.700 -1.000 0.000 0.842 450 D N 2.677 122.849 120.400 -0.379 0.000 2.453 450 D HA 0.016 4.656 4.640 -0.000 0.000 0.223 450 D C 0.990 177.318 176.300 0.047 0.000 1.183 450 D CA -0.169 53.797 54.000 -0.056 0.000 0.933 450 D CB -0.043 40.799 40.800 0.071 0.000 1.038 450 D HN -0.056 nan 8.370 nan 0.000 0.513 451 V N 3.112 123.034 119.914 0.014 0.000 2.613 451 V HA -0.320 3.800 4.120 -0.000 0.000 0.259 451 V C 2.377 178.564 176.094 0.155 0.000 1.099 451 V CA 2.389 64.747 62.300 0.098 0.000 1.115 451 V CB -1.256 30.601 31.823 0.056 0.000 0.686 451 V HN 0.828 nan 8.190 nan 0.000 0.481 452 T N -4.023 110.611 114.554 0.133 0.000 3.100 452 T HA 0.079 4.429 4.350 -0.000 0.000 0.253 452 T C 0.988 175.779 174.700 0.151 0.000 1.118 452 T CA 0.695 62.868 62.100 0.123 0.000 1.058 452 T CB 0.124 69.043 68.868 0.084 0.000 0.953 452 T HN 0.355 nan 8.240 nan 0.000 0.515 453 S N 1.548 117.388 115.700 0.233 0.000 2.603 453 S HA 0.313 4.783 4.470 -0.000 0.000 0.268 453 S C 1.425 176.136 174.600 0.185 0.000 1.317 453 S CA -0.128 58.213 58.200 0.235 0.000 1.012 453 S CB 0.813 64.244 63.200 0.385 0.000 0.926 453 S HN 0.557 nan 8.310 nan 0.000 0.539 454 S N 1.565 117.310 115.700 0.076 0.000 2.593 454 S HA 0.036 4.506 4.470 -0.000 0.000 0.217 454 S C 1.195 175.754 174.600 -0.069 0.000 0.966 454 S CA 0.421 58.629 58.200 0.014 0.000 0.914 454 S CB -0.286 62.907 63.200 -0.013 0.000 0.776 454 S HN 0.702 nan 8.310 nan 0.000 0.523 455 S N -0.043 115.561 115.700 -0.160 0.000 2.535 455 S HA 0.345 4.815 4.470 -0.000 0.000 0.214 455 S C 0.524 174.730 174.600 -0.656 0.000 0.980 455 S CA -0.492 57.439 58.200 -0.448 0.000 0.907 455 S CB -0.641 62.205 63.200 -0.591 0.000 0.790 455 S HN 0.525 nan 8.310 nan 0.000 0.510 456 F N 1.462 121.526 119.950 0.190 0.000 2.683 456 F HA 0.449 4.976 4.527 -0.000 0.000 0.306 456 F C 0.775 176.804 175.800 0.383 0.000 1.102 456 F CA -0.744 57.456 58.000 0.333 0.000 1.244 456 F CB 0.292 39.521 39.000 0.381 0.000 1.029 456 F HN 0.026 nan 8.300 nan 0.000 0.545 457 Q N 0.890 120.858 119.800 0.279 0.000 2.212 457 Q HA 0.265 4.605 4.340 -0.000 0.000 0.238 457 Q C 0.240 176.164 176.000 -0.127 0.000 0.955 457 Q CA -0.768 55.140 55.803 0.176 0.000 0.906 457 Q CB 1.022 29.791 28.738 0.052 0.000 1.215 457 Q HN 0.245 nan 8.270 nan 0.000 0.478 458 R N 1.660 121.850 120.500 -0.518 0.000 2.502 458 R HA 0.088 4.428 4.340 -0.000 0.000 0.292 458 R C -2.095 173.791 176.300 -0.689 0.000 0.998 458 R CA -0.943 54.323 56.100 -1.390 0.000 1.056 458 R CB -0.151 29.294 30.300 -1.424 0.000 0.939 458 R HN 0.245 nan 8.270 nan 0.000 0.411 459 P HA -0.112 nan 4.420 nan 0.000 0.266 459 P C -0.330 176.819 177.300 -0.252 0.000 1.193 459 P CA -0.070 62.838 63.100 -0.320 0.000 0.770 459 P CB 0.881 32.433 31.700 -0.246 0.000 0.836 460 V N 1.526 121.331 119.914 -0.182 0.000 3.250 460 V HA 0.090 4.209 4.120 -0.000 0.000 0.240 460 V C 0.816 176.840 176.094 -0.116 0.000 1.275 460 V CA 0.835 63.052 62.300 -0.138 0.000 1.206 460 V CB -0.400 31.355 31.823 -0.114 0.000 0.976 460 V HN 0.488 nan 8.190 nan 0.000 0.467 461 N N 0.705 119.333 118.700 -0.121 0.000 2.491 461 N HA 0.115 4.855 4.740 -0.000 0.000 0.279 461 N C 0.422 175.855 175.510 -0.129 0.000 1.236 461 N CA -0.333 52.650 53.050 -0.111 0.000 0.982 461 N CB 0.866 39.290 38.487 -0.104 0.000 1.194 461 N HN 0.021 nan 8.380 nan 0.000 0.582 462 D N 0.180 120.502 120.400 -0.130 0.000 2.182 462 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 462 D C -0.177 176.005 176.300 -0.196 0.000 0.986 462 D CA 1.618 55.526 54.000 -0.153 0.000 0.847 462 D CB 0.328 41.033 40.800 -0.158 0.000 0.942 462 D HN 0.380 nan 8.370 nan 0.000 0.467 463 M N -0.325 119.155 119.600 -0.200 0.000 2.433 463 M HA 0.256 4.736 4.480 -0.000 0.000 0.290 463 M C -0.334 175.853 176.300 -0.189 0.000 1.173 463 M CA -0.938 54.225 55.300 -0.229 0.000 0.905 463 M CB 2.343 34.779 32.600 -0.274 0.000 1.692 463 M HN -0.333 nan 8.290 nan 0.000 0.462 464 N N 1.018 119.592 118.700 -0.210 0.000 2.374 464 N HA 0.526 5.266 4.740 -0.000 0.000 0.284 464 N C -0.698 174.711 175.510 -0.169 0.000 1.280 464 N CA -0.230 52.706 53.050 -0.191 0.000 0.963 464 N CB 0.526 38.876 38.487 -0.229 0.000 1.141 464 N HN 0.546 nan 8.380 nan 0.000 0.565 465 I N 1.095 121.568 120.570 -0.163 0.000 2.352 465 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 465 I C 0.622 176.648 176.117 -0.152 0.000 1.036 465 I CA -0.562 60.658 61.300 -0.133 0.000 1.336 465 I CB 0.672 38.607 38.000 -0.108 0.000 1.407 465 I HN 0.401 nan 8.210 nan 0.000 0.497 466 A N 5.585 128.338 122.820 -0.111 0.000 2.483 466 A HA 0.461 4.781 4.320 -0.000 0.000 0.238 466 A C 0.253 177.875 177.584 0.063 0.000 1.070 466 A CA 0.044 52.058 52.037 -0.038 0.000 0.770 466 A CB 0.199 19.189 19.000 -0.018 0.000 1.008 466 A HN 0.800 nan 8.150 nan 0.000 0.497 467 S N 0.833 116.693 115.700 0.268 0.000 2.537 467 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 467 S C -0.068 174.702 174.600 0.285 0.000 1.142 467 S CA 0.216 58.623 58.200 0.345 0.000 0.870 467 S CB 1.495 64.764 63.200 0.114 0.000 1.112 467 S HN 2.330 nan 8.310 nan 0.000 0.466 468 G N 0.334 109.147 108.800 0.020 0.000 2.687 468 G HA2 0.294 4.254 3.960 -0.000 0.000 0.106 468 G HA3 0.294 4.254 3.960 -0.000 0.000 0.106 468 G C -1.314 173.379 174.900 -0.344 0.000 1.082 468 G CA 0.312 45.253 45.100 -0.266 0.000 1.394 468 G HN 1.357 nan 8.290 nan 0.000 0.627 469 C N 2.417 121.431 119.300 -0.476 0.000 2.521 469 C HA 0.517 4.977 4.460 -0.000 0.000 0.291 469 C C -1.397 173.342 174.990 -0.419 0.000 1.074 469 C CA -0.742 58.100 59.018 -0.293 0.000 1.495 469 C CB 1.327 29.079 27.740 0.021 0.000 1.862 469 C HN 0.444 nan 8.230 nan 0.000 0.418 470 P HA -0.063 nan 4.420 nan 0.000 0.217 470 P C 0.532 177.771 177.300 -0.102 0.000 1.150 470 P CA 1.273 64.279 63.100 -0.156 0.000 0.832 470 P CB 0.177 31.873 31.700 -0.006 0.000 0.787 471 L N -2.195 118.924 121.223 -0.173 0.000 3.084 471 L HA 0.244 4.584 4.340 -0.000 0.000 0.238 471 L C 1.236 177.951 176.870 -0.259 0.000 1.327 471 L CA -0.415 54.176 54.840 -0.416 0.000 1.094 471 L CB -0.581 41.192 42.059 -0.477 0.000 1.477 471 L HN -0.096 nan 8.230 nan 0.000 0.514 472 F N 0.891 120.716 119.950 -0.208 0.000 2.102 472 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 472 F C 0.892 176.651 175.800 -0.068 0.000 1.105 472 F CA 0.423 58.355 58.000 -0.114 0.000 1.239 472 F CB 0.227 39.186 39.000 -0.068 0.000 0.991 472 F HN 0.316 nan 8.300 nan 0.000 0.474 473 C N 1.035 120.278 119.300 -0.096 0.000 2.871 473 C HA 0.437 4.897 4.460 -0.000 0.000 0.378 473 C C -2.799 172.303 174.990 0.187 0.000 1.052 473 C CA -1.651 57.282 59.018 -0.140 0.000 1.250 473 C CB 0.862 28.387 27.740 -0.358 0.000 1.689 473 C HN 0.077 nan 8.230 nan 0.000 0.506 474 P HA 0.074 nan 4.420 nan 0.000 0.264 474 P C 0.875 178.175 177.300 0.000 0.000 1.193 474 P CA 0.285 63.428 63.100 0.071 0.000 0.763 474 P CB 0.752 32.458 31.700 0.010 0.000 0.810 475 V N 3.075 122.969 119.914 -0.033 0.000 2.317 475 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 475 V C 2.233 178.344 176.094 0.029 0.000 1.065 475 V CA 2.841 65.153 62.300 0.021 0.000 1.049 475 V CB -1.399 30.426 31.823 0.003 0.000 0.651 475 V HN 0.700 nan 8.190 nan 0.000 0.450 476 S N 0.158 115.856 115.700 -0.004 0.000 2.423 476 S HA -0.239 4.231 4.470 -0.000 0.000 0.231 476 S C 1.867 176.490 174.600 0.040 0.000 1.014 476 S CA 1.453 59.662 58.200 0.016 0.000 0.965 476 S CB -0.453 62.744 63.200 -0.004 0.000 0.785 476 S HN 0.522 nan 8.310 nan 0.000 0.495 477 K N 1.799 122.214 120.400 0.025 0.000 2.360 477 K HA -0.033 4.287 4.320 -0.000 0.000 0.201 477 K C 1.492 178.156 176.600 0.106 0.000 1.046 477 K CA 1.500 57.811 56.287 0.040 0.000 0.940 477 K CB -0.323 32.148 32.500 -0.048 0.000 0.748 477 K HN 0.842 nan 8.250 nan 0.000 0.465 478 M N -4.419 115.235 119.600 0.090 0.000 2.784 478 M HA 0.438 4.918 4.480 -0.000 0.000 0.189 478 M C 1.506 177.898 176.300 0.154 0.000 1.961 478 M CA 0.332 55.723 55.300 0.152 0.000 1.722 478 M CB -0.522 32.115 32.600 0.061 0.000 1.182 478 M HN -0.176 nan 8.290 nan 0.000 0.783 479 E N 0.946 121.272 120.200 0.209 0.000 3.630 479 E HA -0.374 3.976 4.350 -0.000 0.000 0.489 479 E C 1.845 178.547 176.600 0.169 0.000 1.686 479 E CA 4.254 60.801 56.400 0.245 0.000 1.256 479 E CB -2.325 27.468 29.700 0.154 0.000 1.155 479 E HN 1.234 nan 8.360 nan 0.000 0.378 480 A N -0.442 122.443 122.820 0.109 0.000 1.883 480 A HA -0.077 4.243 4.320 -0.000 0.000 0.269 480 A C 2.450 180.080 177.584 0.075 0.000 2.559 480 A CA 4.977 57.060 52.037 0.077 0.000 0.908 480 A CB -1.433 17.600 19.000 0.056 0.000 0.807 480 A HN 2.301 nan 8.150 nan 0.000 0.505 481 K N -3.687 116.754 120.400 0.068 0.000 2.938 481 K HA 0.412 4.732 4.320 -0.000 0.000 0.266 481 K C 0.752 177.375 176.600 0.040 0.000 2.385 481 K CA 1.208 57.524 56.287 0.049 0.000 1.352 481 K CB -0.742 31.775 32.500 0.028 0.000 2.647 481 K HN 0.979 nan 8.250 nan 0.000 0.385 482 N N -0.285 118.428 118.700 0.022 0.000 1.188 482 N HA -0.197 4.543 4.740 -0.000 0.000 0.128 482 N C 0.501 175.965 175.510 -0.078 0.000 0.759 482 N CA 2.502 55.546 53.050 -0.010 0.000 0.905 482 N CB -1.383 37.142 38.487 0.063 0.000 1.156 482 N HN 0.638 nan 8.380 nan 0.000 0.553 483 S N -2.537 113.053 115.700 -0.183 0.000 3.067 483 S HA 0.323 4.793 4.470 -0.000 0.000 0.253 483 S C -0.311 174.103 174.600 -0.310 0.000 0.942 483 S CA -0.411 57.640 58.200 -0.248 0.000 1.197 483 S CB 0.183 63.207 63.200 -0.293 0.000 1.143 483 S HN 0.452 nan 8.310 nan 0.000 0.638 484 Y N 0.677 120.955 120.300 -0.037 0.000 2.503 484 Y HA 0.302 4.852 4.550 -0.000 0.000 0.277 484 Y C 0.808 176.648 175.900 -0.100 0.000 1.102 484 Y CA 0.149 58.224 58.100 -0.043 0.000 1.261 484 Y CB 0.529 38.956 38.460 -0.055 0.000 1.096 484 Y HN 0.042 nan 8.280 nan 0.000 0.546 485 V N 2.358 122.274 119.914 0.004 0.000 2.328 485 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 485 V C -0.332 175.748 176.094 -0.024 0.000 1.021 485 V CA -0.753 61.479 62.300 -0.113 0.000 0.838 485 V CB 1.125 32.850 31.823 -0.163 0.000 0.999 485 V HN 0.110 nan 8.190 nan 0.000 0.447 486 R N 3.475 123.976 120.500 0.002 0.000 2.628 486 R HA 0.368 4.708 4.340 -0.000 0.000 0.288 486 R C -0.653 175.673 176.300 0.043 0.000 0.980 486 R CA -0.466 55.651 56.100 0.028 0.000 0.891 486 R CB 1.284 31.606 30.300 0.036 0.000 1.188 486 R HN 0.777 nan 8.270 nan 0.000 0.450 487 D N 2.994 123.417 120.400 0.039 0.000 2.772 487 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 487 D C -0.554 175.772 176.300 0.044 0.000 1.143 487 D CA 1.901 55.927 54.000 0.043 0.000 0.700 487 D CB -0.649 40.181 40.800 0.050 0.000 1.076 487 D HN 0.938 nan 8.370 nan 0.000 0.430 488 D N -1.750 118.683 120.400 0.055 0.000 2.723 488 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 488 D C -0.588 175.754 176.300 0.069 0.000 1.138 488 D CA 1.474 55.528 54.000 0.091 0.000 0.676 488 D CB -0.874 39.975 40.800 0.083 0.000 1.069 488 D HN 0.704 nan 8.370 nan 0.000 0.430 489 A N -0.307 122.502 122.820 -0.018 0.000 2.606 489 A HA 0.789 5.109 4.320 -0.000 0.000 0.293 489 A C -0.436 176.990 177.584 -0.263 0.000 1.082 489 A CA -0.425 51.530 52.037 -0.137 0.000 0.685 489 A CB 1.321 20.228 19.000 -0.154 0.000 1.284 489 A HN 0.737 nan 8.150 nan 0.000 0.408 490 I N -2.690 117.622 120.570 -0.430 0.000 3.074 490 I HA 0.909 5.079 4.170 -0.000 0.000 0.310 490 I C -1.768 174.040 176.117 -0.515 0.000 1.153 490 I CA -1.075 60.014 61.300 -0.353 0.000 0.993 490 I CB 2.261 39.984 38.000 -0.462 0.000 1.237 490 I HN 0.419 nan 8.210 nan 0.000 0.443 491 F N 4.178 124.065 119.950 -0.104 0.000 2.507 491 F HA 0.594 5.121 4.527 -0.000 0.000 0.328 491 F C -0.322 175.462 175.800 -0.027 0.000 1.136 491 F CA -0.709 57.245 58.000 -0.076 0.000 0.930 491 F CB 1.866 40.836 39.000 -0.050 0.000 1.166 491 F HN 0.166 nan 8.300 nan 0.000 0.436 492 I N 3.302 123.939 120.570 0.112 0.000 2.412 492 I HA 0.393 4.563 4.170 -0.000 0.000 0.296 492 I C -0.388 175.839 176.117 0.182 0.000 0.987 492 I CA -0.808 60.593 61.300 0.169 0.000 1.180 492 I CB 1.783 39.922 38.000 0.231 0.000 1.340 492 I HN 0.576 nan 8.210 nan 0.000 0.455 493 K N 4.659 125.139 120.400 0.134 0.000 2.443 493 K HA 0.803 5.123 4.320 -0.000 0.000 0.252 493 K C -1.418 175.222 176.600 0.068 0.000 0.933 493 K CA -0.480 55.844 56.287 0.062 0.000 0.792 493 K CB 2.332 34.829 32.500 -0.005 0.000 1.185 493 K HN 0.754 nan 8.250 nan 0.000 0.425 494 A N 4.768 127.615 122.820 0.046 0.000 2.350 494 A HA 0.719 5.039 4.320 -0.000 0.000 0.324 494 A C -0.891 176.707 177.584 0.023 0.000 1.118 494 A CA -0.853 51.216 52.037 0.054 0.000 0.783 494 A CB 0.661 19.736 19.000 0.126 0.000 1.236 494 A HN 0.734 nan 8.150 nan 0.000 0.457 495 I N 2.855 123.444 120.570 0.032 0.000 2.517 495 I HA 0.197 4.367 4.170 -0.000 0.000 0.280 495 I C -0.917 175.209 176.117 0.016 0.000 1.061 495 I CA -0.589 60.730 61.300 0.032 0.000 1.091 495 I CB 1.816 39.817 38.000 0.002 0.000 1.205 495 I HN 0.300 nan 8.210 nan 0.000 0.459 496 V N 4.298 124.272 119.914 0.099 0.000 2.389 496 V HA 0.074 4.194 4.120 -0.000 0.000 0.264 496 V C 0.321 176.433 176.094 0.028 0.000 1.049 496 V CA -0.325 62.012 62.300 0.063 0.000 0.932 496 V CB 1.052 33.013 31.823 0.230 0.000 1.011 496 V HN 0.653 nan 8.190 nan 0.000 0.475 497 D N 3.996 124.362 120.400 -0.055 0.000 2.488 497 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 497 D C 0.627 176.906 176.300 -0.037 0.000 1.138 497 D CA 0.434 54.400 54.000 -0.055 0.000 0.873 497 D CB 0.725 41.463 40.800 -0.103 0.000 1.183 497 D HN 0.491 nan 8.370 nan 0.000 0.458 498 L N 2.799 124.018 121.223 -0.007 0.000 2.818 498 L HA 0.167 4.507 4.340 -0.000 0.000 0.243 498 L C 0.551 177.415 176.870 -0.010 0.000 1.185 498 L CA -0.289 54.559 54.840 0.013 0.000 0.988 498 L CB -0.061 42.030 42.059 0.054 0.000 1.292 498 L HN 0.338 nan 8.230 nan 0.000 0.519 499 T N 1.021 115.551 114.554 -0.040 0.000 2.867 499 T HA 0.240 4.590 4.350 -0.000 0.000 0.297 499 T C 1.234 175.905 174.700 -0.048 0.000 0.989 499 T CA 1.177 63.252 62.100 -0.042 0.000 1.159 499 T CB 0.831 69.665 68.868 -0.057 0.000 0.928 499 T HN 0.652 nan 8.240 nan 0.000 0.538 500 G N 2.645 111.427 108.800 -0.029 0.000 2.157 500 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 500 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 500 G C -0.001 174.894 174.900 -0.009 0.000 0.979 500 G CA 0.003 45.087 45.100 -0.026 0.000 0.650 500 G HN 0.636 nan 8.290 nan 0.000 0.529 501 L N 0.000 121.228 121.223 0.009 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.862 54.840 0.036 0.000 0.813 501 L CB 0.000 42.107 42.059 0.080 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502