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_C 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 0.007 0.000 1.274 334 A CA 0.000 52.040 52.037 0.004 0.000 0.836 334 A CB 0.000 19.003 19.000 0.004 0.000 0.831 335 M N 0.253 119.857 119.600 0.007 0.000 2.110 335 M HA 0.176 4.655 4.480 -0.001 0.000 0.257 335 M C 2.572 178.878 176.300 0.011 0.000 1.071 335 M CA 3.424 58.730 55.300 0.010 0.000 1.096 335 M CB -2.336 30.270 32.600 0.009 0.000 1.300 335 M HN 1.796 nan 8.290 nan 0.000 0.411 336 A N 0.715 123.540 122.820 0.010 0.000 1.869 336 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 336 A C 2.188 179.778 177.584 0.010 0.000 1.203 336 A CA 3.625 55.668 52.037 0.010 0.000 0.638 336 A CB -1.964 17.040 19.000 0.008 0.000 0.831 336 A HN 1.078 nan 8.150 nan 0.000 0.450 337 D N -0.742 119.662 120.400 0.007 0.000 2.182 337 D HA -0.026 4.614 4.640 -0.001 0.000 0.201 337 D C 1.931 178.237 176.300 0.009 0.000 0.986 337 D CA 1.668 55.671 54.000 0.005 0.000 0.847 337 D CB -0.447 40.353 40.800 0.001 0.000 0.942 337 D HN 0.394 nan 8.370 nan 0.000 0.467 338 L N 0.712 121.942 121.223 0.011 0.000 2.027 338 L HA 0.082 4.421 4.340 -0.001 0.000 0.206 338 L C 2.838 179.719 176.870 0.019 0.000 1.074 338 L CA 2.909 57.757 54.840 0.015 0.000 0.745 338 L CB -0.928 41.139 42.059 0.014 0.000 0.898 338 L HN 0.389 nan 8.230 nan 0.000 0.433 339 E N -0.747 119.465 120.200 0.020 0.000 2.160 339 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 339 E C 2.118 178.735 176.600 0.028 0.000 0.991 339 E CA 2.030 58.445 56.400 0.025 0.000 0.810 339 E CB -1.310 28.404 29.700 0.024 0.000 0.742 339 E HN 0.745 nan 8.360 nan 0.000 0.466 340 Q N -0.288 119.526 119.800 0.024 0.000 2.079 340 Q HA -0.048 4.292 4.340 -0.001 0.000 0.200 340 Q C 2.649 178.665 176.000 0.026 0.000 0.974 340 Q CA 3.129 58.946 55.803 0.023 0.000 0.840 340 Q CB -1.307 27.439 28.738 0.012 0.000 0.898 340 Q HN 0.889 nan 8.270 nan 0.000 0.430 341 K N 0.105 120.520 120.400 0.025 0.000 2.057 341 K HA 0.068 4.387 4.320 -0.001 0.000 0.207 341 K C 2.444 179.071 176.600 0.043 0.000 1.049 341 K CA 1.450 57.755 56.287 0.031 0.000 0.931 341 K CB -1.105 31.411 32.500 0.026 0.000 0.714 341 K HN 0.484 nan 8.250 nan 0.000 0.440 342 V N 0.773 120.712 119.914 0.041 0.000 2.307 342 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 342 V C 2.494 178.623 176.094 0.059 0.000 1.045 342 V CA 1.466 63.795 62.300 0.048 0.000 1.024 342 V CB -0.430 31.418 31.823 0.040 0.000 0.651 342 V HN 0.425 nan 8.190 nan 0.000 0.449 343 L N 0.709 121.966 121.223 0.057 0.000 2.083 343 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 343 L C 2.850 179.768 176.870 0.081 0.000 1.083 343 L CA 2.351 57.231 54.840 0.068 0.000 0.752 343 L CB -1.404 40.693 42.059 0.064 0.000 0.899 343 L HN 0.534 nan 8.230 nan 0.000 0.433 344 E N -0.699 119.543 120.200 0.070 0.000 2.072 344 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 344 E C 2.097 178.762 176.600 0.109 0.000 0.985 344 E CA 1.674 58.118 56.400 0.074 0.000 0.801 344 E CB -0.683 29.045 29.700 0.046 0.000 0.750 344 E HN 0.527 nan 8.360 nan 0.000 0.452 345 M N -0.314 119.350 119.600 0.106 0.000 2.117 345 M HA -0.092 4.388 4.480 -0.001 0.000 0.262 345 M C 2.509 178.892 176.300 0.138 0.000 1.065 345 M CA 1.972 57.350 55.300 0.131 0.000 1.114 345 M CB -0.157 32.504 32.600 0.101 0.000 1.361 345 M HN 0.473 nan 8.290 nan 0.000 0.408 346 E N 0.432 120.698 120.200 0.111 0.000 2.153 346 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 346 E C 1.728 178.401 176.600 0.123 0.000 0.988 346 E CA 1.289 57.752 56.400 0.104 0.000 0.811 346 E CB 0.113 29.864 29.700 0.084 0.000 0.746 346 E HN 0.497 nan 8.360 nan 0.000 0.466 347 A N 0.639 123.547 122.820 0.147 0.000 2.147 347 A HA 0.072 4.391 4.320 -0.001 0.000 0.211 347 A C 1.171 178.924 177.584 0.281 0.000 1.160 347 A CA 0.365 52.517 52.037 0.191 0.000 0.781 347 A CB -0.023 19.107 19.000 0.217 0.000 0.842 347 A HN 0.298 nan 8.150 nan 0.000 0.475 348 S N 0.644 116.486 115.700 0.236 0.000 2.572 348 S HA 0.447 4.916 4.470 -0.001 0.000 0.279 348 S C 0.185 174.897 174.600 0.186 0.000 1.341 348 S CA 0.320 58.650 58.200 0.216 0.000 1.043 348 S CB 0.595 63.901 63.200 0.176 0.000 0.887 348 S HN 0.775 nan 8.310 nan 0.000 0.516 349 T N -0.872 113.749 114.554 0.111 0.000 2.906 349 T HA 0.605 4.955 4.350 -0.001 0.000 0.295 349 T C -1.000 173.654 174.700 -0.077 0.000 1.075 349 T CA -0.747 61.443 62.100 0.149 0.000 1.005 349 T CB 0.953 69.966 68.868 0.241 0.000 1.136 349 T HN 0.601 nan 8.240 nan 0.000 0.498 350 Y N 0.235 120.682 120.300 0.245 0.000 2.715 350 Y HA 0.282 4.831 4.550 -0.001 0.000 0.255 350 Y C 0.606 176.622 175.900 0.193 0.000 1.139 350 Y CA -0.979 57.253 58.100 0.220 0.000 1.151 350 Y CB 0.469 38.963 38.460 0.057 0.000 1.201 350 Y HN 0.795 nan 8.280 nan 0.000 0.556 351 D N -2.017 118.556 120.400 0.288 0.000 2.599 351 D HA 0.256 4.895 4.640 -0.001 0.000 0.249 351 D C 1.596 178.029 176.300 0.223 0.000 1.313 351 D CA 0.214 54.348 54.000 0.224 0.000 0.815 351 D CB 0.213 41.112 40.800 0.165 0.000 1.077 351 D HN 0.241 nan 8.370 nan 0.000 0.492 352 G N -0.287 108.696 108.800 0.304 0.000 2.168 352 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.263 352 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.263 352 G C 0.000 175.066 174.900 0.276 0.000 0.977 352 G CA 0.463 45.772 45.100 0.349 0.000 0.659 352 G HN 0.429 nan 8.290 nan 0.000 0.533 353 V N 0.368 120.388 119.914 0.177 0.000 2.495 353 V HA 0.806 4.925 4.120 -0.001 0.000 0.298 353 V C -0.454 175.639 176.094 -0.003 0.000 1.031 353 V CA -0.779 61.561 62.300 0.066 0.000 0.871 353 V CB 1.739 33.593 31.823 0.052 0.000 0.988 353 V HN 0.383 nan 8.190 nan 0.000 0.432 354 F N 5.262 124.989 119.950 -0.372 0.000 2.588 354 F HA 0.738 5.265 4.527 -0.000 0.000 0.310 354 F C -0.884 174.780 175.800 -0.227 0.000 1.082 354 F CA -0.823 56.880 58.000 -0.496 0.000 0.929 354 F CB 1.722 39.919 39.000 -1.338 0.000 1.254 354 F HN 0.317 nan 8.300 nan 0.000 0.455 355 I N 4.456 124.589 120.570 -0.727 0.000 2.468 355 I HA 0.163 4.332 4.170 -0.001 0.000 0.285 355 I C -1.814 174.032 176.117 -0.452 0.000 1.039 355 I CA -0.585 60.511 61.300 -0.341 0.000 1.074 355 I CB 1.550 39.455 38.000 -0.158 0.000 1.228 355 I HN 0.585 nan 8.210 nan 0.000 0.436 356 W N 8.579 129.716 121.300 -0.272 0.000 2.376 356 W HA 0.418 5.077 4.660 -0.001 0.000 0.312 356 W C -0.653 175.824 176.519 -0.070 0.000 1.060 356 W CA -1.344 55.925 57.345 -0.126 0.000 1.221 356 W CB 1.094 30.675 29.460 0.202 0.000 1.281 356 W HN 0.301 nan 8.180 nan 0.000 0.456 357 K N 7.059 127.460 120.400 0.003 0.000 2.240 357 K HA 0.465 4.785 4.320 -0.001 0.000 0.271 357 K C -0.893 175.408 176.600 -0.498 0.000 1.018 357 K CA -0.463 55.557 56.287 -0.445 0.000 0.874 357 K CB 0.591 32.880 32.500 -0.351 0.000 1.098 357 K HN 0.558 nan 8.250 nan 0.000 0.458 358 I N 3.596 123.787 120.570 -0.633 0.000 2.359 358 I HA 0.131 4.300 4.170 -0.001 0.000 0.284 358 I C -0.154 175.804 176.117 -0.265 0.000 1.018 358 I CA -0.459 60.557 61.300 -0.475 0.000 1.173 358 I CB 1.715 39.366 38.000 -0.582 0.000 1.326 358 I HN 0.547 nan 8.210 nan 0.000 0.462 359 S N 3.666 119.268 115.700 -0.162 0.000 2.632 359 S HA 0.170 4.640 4.470 -0.001 0.000 0.267 359 S C 0.066 174.653 174.600 -0.021 0.000 1.276 359 S CA -0.355 57.795 58.200 -0.083 0.000 0.998 359 S CB 0.596 63.765 63.200 -0.052 0.000 0.953 359 S HN 0.721 nan 8.310 nan 0.000 0.547 360 D N 0.103 120.508 120.400 0.008 0.000 2.723 360 D HA -0.175 4.465 4.640 -0.001 0.000 0.236 360 D C 0.166 176.485 176.300 0.032 0.000 1.138 360 D CA 0.341 54.352 54.000 0.017 0.000 0.676 360 D CB -1.421 39.376 40.800 -0.005 0.000 1.069 360 D HN 0.463 nan 8.370 nan 0.000 0.430 361 F N 0.946 120.845 119.950 -0.084 0.000 2.063 361 F HA -0.274 4.252 4.527 -0.001 0.000 0.298 361 F C 2.264 178.032 175.800 -0.054 0.000 1.109 361 F CA 2.489 60.438 58.000 -0.085 0.000 1.212 361 F CB -0.548 38.404 39.000 -0.080 0.000 0.973 361 F HN 0.188 nan 8.300 nan 0.000 0.480 362 A N 0.392 123.158 122.820 -0.090 0.000 1.883 362 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 362 A C 2.424 179.893 177.584 -0.191 0.000 1.186 362 A CA 2.070 54.006 52.037 -0.168 0.000 0.624 362 A CB -1.002 17.988 19.000 -0.016 0.000 0.822 362 A HN 0.516 nan 8.150 nan 0.000 0.444 363 R N -0.128 120.302 120.500 -0.118 0.000 2.073 363 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 363 R C 2.069 178.291 176.300 -0.131 0.000 1.134 363 R CA 1.951 57.993 56.100 -0.097 0.000 0.952 363 R CB -0.255 30.013 30.300 -0.055 0.000 0.850 363 R HN 0.526 nan 8.270 nan 0.000 0.433 364 K N -0.284 120.019 120.400 -0.162 0.000 2.217 364 K HA -0.067 4.253 4.320 -0.001 0.000 0.202 364 K C 2.262 178.717 176.600 -0.242 0.000 1.051 364 K CA 0.542 56.729 56.287 -0.166 0.000 0.952 364 K CB -0.080 32.337 32.500 -0.138 0.000 0.736 364 K HN 0.036 nan 8.250 nan 0.000 0.453 365 R N 1.500 121.749 120.500 -0.418 0.000 2.092 365 R HA -0.131 4.209 4.340 -0.001 0.000 0.231 365 R C 2.134 178.283 176.300 -0.252 0.000 1.119 365 R CA 1.620 57.429 56.100 -0.486 0.000 0.970 365 R CB -0.051 29.733 30.300 -0.861 0.000 0.864 365 R HN 0.165 nan 8.270 nan 0.000 0.440 366 Q N 0.986 120.664 119.800 -0.203 0.000 2.083 366 Q HA -0.087 4.252 4.340 -0.001 0.000 0.198 366 Q C 1.598 177.545 176.000 -0.087 0.000 0.969 366 Q CA 1.880 57.611 55.803 -0.120 0.000 0.838 366 Q CB -0.030 28.649 28.738 -0.097 0.000 0.900 366 Q HN 0.406 nan 8.270 nan 0.000 0.436 367 E N -0.368 119.779 120.200 -0.089 0.000 2.209 367 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 367 E C 1.707 178.274 176.600 -0.055 0.000 0.993 367 E CA 0.874 57.237 56.400 -0.062 0.000 0.819 367 E CB -0.153 29.511 29.700 -0.060 0.000 0.745 367 E HN 0.488 nan 8.360 nan 0.000 0.477 368 A N 0.685 123.463 122.820 -0.070 0.000 1.930 368 A HA -0.066 4.253 4.320 -0.001 0.000 0.215 368 A C 2.437 180.010 177.584 -0.019 0.000 1.176 368 A CA 0.678 52.690 52.037 -0.042 0.000 0.632 368 A CB -0.295 18.675 19.000 -0.050 0.000 0.819 368 A HN 0.104 nan 8.150 nan 0.000 0.445 369 V N -0.136 119.756 119.914 -0.037 0.000 2.358 369 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 369 V C 2.842 178.927 176.094 -0.016 0.000 1.047 369 V CA 1.754 64.040 62.300 -0.023 0.000 1.035 369 V CB -0.947 30.855 31.823 -0.036 0.000 0.658 369 V HN 0.559 nan 8.190 nan 0.000 0.452 370 A N -0.448 122.358 122.820 -0.023 0.000 2.239 370 A HA 0.303 4.623 4.320 -0.001 0.000 0.209 370 A C 2.057 179.635 177.584 -0.010 0.000 1.171 370 A CA 1.061 53.089 52.037 -0.017 0.000 0.768 370 A CB -0.824 18.163 19.000 -0.021 0.000 0.790 370 A HN 1.188 nan 8.150 nan 0.000 0.478 371 G N -0.727 108.070 108.800 -0.005 0.000 2.175 371 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.265 371 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.265 371 G C 1.059 175.957 174.900 -0.003 0.000 0.979 371 G CA 0.983 46.085 45.100 0.003 0.000 0.663 371 G HN 0.583 nan 8.290 nan 0.000 0.533 372 R N -0.425 120.068 120.500 -0.012 0.000 2.090 372 R HA 0.292 4.632 4.340 -0.001 0.000 0.228 372 R C 1.176 177.466 176.300 -0.017 0.000 1.110 372 R CA 1.423 57.515 56.100 -0.014 0.000 0.973 372 R CB 0.099 30.389 30.300 -0.017 0.000 0.869 372 R HN 0.523 nan 8.270 nan 0.000 0.440 373 I N 1.154 121.708 120.570 -0.027 0.000 2.796 373 I HA 0.153 4.322 4.170 -0.001 0.000 0.277 373 I C -1.884 174.198 176.117 -0.058 0.000 1.331 373 I CA -1.428 59.847 61.300 -0.041 0.000 0.983 373 I CB 2.081 40.056 38.000 -0.042 0.000 1.410 373 I HN -0.053 nan 8.210 nan 0.000 0.561 374 P HA -0.116 nan 4.420 nan 0.000 0.215 374 P C 0.594 177.774 177.300 -0.200 0.000 1.153 374 P CA 1.212 64.297 63.100 -0.024 0.000 0.853 374 P CB 0.679 32.422 31.700 0.071 0.000 0.788 375 A N -0.750 121.836 122.820 -0.391 0.000 2.430 375 A HA 0.746 5.065 4.320 -0.001 0.000 0.300 375 A C -0.765 176.572 177.584 -0.412 0.000 1.124 375 A CA -0.774 50.834 52.037 -0.715 0.000 0.766 375 A CB 1.274 19.493 19.000 -1.301 0.000 1.328 375 A HN -0.007 nan 8.150 nan 0.000 0.424 376 I N 0.640 121.009 120.570 -0.335 0.000 2.512 376 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 376 I C -1.346 174.786 176.117 0.026 0.000 1.069 376 I CA -0.082 61.184 61.300 -0.056 0.000 1.056 376 I CB 1.789 39.877 38.000 0.147 0.000 1.229 376 I HN 0.591 nan 8.210 nan 0.000 0.429 377 F N 3.773 123.765 119.950 0.070 0.000 2.384 377 F HA 0.337 4.863 4.527 -0.001 0.000 0.338 377 F C 1.146 176.811 175.800 -0.225 0.000 1.103 377 F CA -0.111 57.844 58.000 -0.076 0.000 1.157 377 F CB 1.553 40.478 39.000 -0.125 0.000 1.167 377 F HN 0.469 nan 8.300 nan 0.000 0.529 378 S N 2.522 117.915 115.700 -0.512 0.000 2.713 378 S HA 0.647 5.116 4.470 -0.001 0.000 0.283 378 S C -2.740 171.542 174.600 -0.530 0.000 1.161 378 S CA -1.547 55.937 58.200 -1.193 0.000 0.999 378 S CB 1.392 63.386 63.200 -2.009 0.000 1.039 378 S HN 0.236 nan 8.310 nan 0.000 0.548 379 P HA 0.371 nan 4.420 nan 0.000 0.272 379 P C -0.810 176.283 177.300 -0.345 0.000 1.240 379 P CA -0.324 62.668 63.100 -0.180 0.000 0.791 379 P CB 0.231 31.973 31.700 0.070 0.000 0.978 380 A N 1.478 124.126 122.820 -0.287 0.000 2.304 380 A HA 0.679 4.999 4.320 -0.001 0.000 0.271 380 A C -0.390 176.957 177.584 -0.394 0.000 1.091 380 A CA -0.033 51.730 52.037 -0.456 0.000 0.812 380 A CB -0.430 18.295 19.000 -0.457 0.000 1.056 380 A HN 0.569 nan 8.150 nan 0.000 0.489 381 F N -1.535 117.926 119.950 -0.814 0.000 2.685 381 F HA 0.840 5.367 4.527 -0.000 0.000 0.315 381 F C -1.575 173.761 175.800 -0.773 0.000 1.126 381 F CA -1.372 56.257 58.000 -0.619 0.000 0.950 381 F CB 1.088 39.836 39.000 -0.421 0.000 1.360 381 F HN 0.470 nan 8.300 nan 0.000 0.469 382 Y N -0.909 119.330 120.300 -0.102 0.000 2.605 382 Y HA 0.454 5.004 4.550 -0.000 0.000 0.343 382 Y C 1.192 177.181 175.900 0.149 0.000 1.036 382 Y CA -0.656 57.403 58.100 -0.068 0.000 1.065 382 Y CB 1.893 40.289 38.460 -0.106 0.000 1.288 382 Y HN 0.763 nan 8.280 nan 0.000 0.481 383 T N -3.008 111.768 114.554 0.371 0.000 3.023 383 T HA 0.211 4.561 4.350 -0.001 0.000 0.266 383 T C 0.353 175.233 174.700 0.301 0.000 1.093 383 T CA 0.867 63.174 62.100 0.346 0.000 1.129 383 T CB -0.256 68.851 68.868 0.399 0.000 0.899 383 T HN 0.622 nan 8.240 nan 0.000 0.491 384 S N -0.877 115.016 115.700 0.322 0.000 2.611 384 S HA 0.575 5.045 4.470 -0.001 0.000 0.268 384 S C 0.251 175.005 174.600 0.256 0.000 1.156 384 S CA -0.978 57.376 58.200 0.255 0.000 0.817 384 S CB 1.923 65.230 63.200 0.179 0.000 1.122 384 S HN 0.005 nan 8.310 nan 0.000 0.466 385 R N 0.073 120.613 120.500 0.066 0.000 2.154 385 R HA -0.033 4.307 4.340 -0.001 0.000 0.248 385 R C 0.413 176.363 176.300 -0.584 0.000 1.155 385 R CA 2.101 57.991 56.100 -0.350 0.000 0.979 385 R CB -0.741 29.237 30.300 -0.536 0.000 0.869 385 R HN 0.787 nan 8.270 nan 0.000 0.452 386 Y N -1.678 118.636 120.300 0.024 0.000 2.682 386 Y HA 0.425 4.975 4.550 -0.001 0.000 0.251 386 Y C 1.084 177.008 175.900 0.040 0.000 1.172 386 Y CA -0.248 57.853 58.100 0.003 0.000 1.186 386 Y CB 0.571 39.017 38.460 -0.024 0.000 1.216 386 Y HN 0.105 nan 8.280 nan 0.000 0.540 387 G N -0.447 108.468 108.800 0.192 0.000 2.485 387 G HA2 0.102 4.061 3.960 -0.001 0.000 0.260 387 G HA3 0.102 4.061 3.960 -0.001 0.000 0.260 387 G C -0.759 174.275 174.900 0.224 0.000 1.459 387 G CA -0.383 44.815 45.100 0.163 0.000 1.060 387 G HN 0.152 nan 8.290 nan 0.000 0.546 388 Y N -0.543 119.888 120.300 0.219 0.000 2.379 388 Y HA 0.294 4.843 4.550 -0.001 0.000 0.337 388 Y C 0.944 176.886 175.900 0.071 0.000 1.238 388 Y CA 0.243 58.452 58.100 0.180 0.000 1.405 388 Y CB 0.754 39.328 38.460 0.189 0.000 1.310 388 Y HN 0.269 nan 8.280 nan 0.000 0.569 389 K N 3.496 123.949 120.400 0.087 0.000 2.265 389 K HA 0.591 4.911 4.320 -0.001 0.000 0.267 389 K C -1.400 174.852 176.600 -0.580 0.000 0.994 389 K CA -0.340 55.683 56.287 -0.440 0.000 0.860 389 K CB 0.466 32.809 32.500 -0.262 0.000 1.099 389 K HN 0.742 nan 8.250 nan 0.000 0.448 390 M N 3.078 122.093 119.600 -0.976 0.000 2.658 390 M HA 0.511 4.991 4.480 -0.001 0.000 0.295 390 M C -0.789 174.765 176.300 -1.243 0.000 1.248 390 M CA -0.883 53.728 55.300 -1.148 0.000 0.843 390 M CB 2.042 33.856 32.600 -1.311 0.000 1.749 390 M HN 0.892 nan 8.290 nan 0.000 0.464 391 C N -0.477 118.273 119.300 -0.917 0.000 3.314 391 C HA 0.868 5.327 4.460 -0.001 0.000 0.344 391 C C -1.790 173.017 174.990 -0.305 0.000 1.461 391 C CA -1.075 57.605 59.018 -0.563 0.000 1.249 391 C CB 0.906 28.367 27.740 -0.465 0.000 1.632 391 C HN 0.946 nan 8.230 nan 0.000 0.452 392 L N 1.080 122.179 121.223 -0.206 0.000 2.341 392 L HA 0.744 5.083 4.340 -0.001 0.000 0.267 392 L C -0.235 176.648 176.870 0.022 0.000 1.009 392 L CA -0.581 54.242 54.840 -0.028 0.000 0.819 392 L CB 1.848 43.951 42.059 0.073 0.000 1.323 392 L HN 0.848 nan 8.230 nan 0.000 0.425 393 R N 2.222 122.814 120.500 0.153 0.000 2.502 393 R HA 0.637 4.977 4.340 -0.001 0.000 0.300 393 R C -1.654 174.791 176.300 0.242 0.000 0.984 393 R CA -0.464 55.667 56.100 0.052 0.000 0.882 393 R CB 2.066 32.294 30.300 -0.121 0.000 1.180 393 R HN 0.629 nan 8.270 nan 0.000 0.444 394 I N 3.440 124.110 120.570 0.167 0.000 2.569 394 I HA 0.393 4.563 4.170 -0.001 0.000 0.296 394 I C -1.507 174.604 176.117 -0.011 0.000 1.028 394 I CA -1.001 60.422 61.300 0.205 0.000 1.082 394 I CB 1.558 39.688 38.000 0.217 0.000 1.264 394 I HN 0.671 nan 8.210 nan 0.000 0.429 395 Y N 7.067 127.455 120.300 0.146 0.000 2.478 395 Y HA 0.331 4.881 4.550 -0.001 0.000 0.329 395 Y C 0.818 176.770 175.900 0.087 0.000 0.967 395 Y CA -0.582 57.579 58.100 0.101 0.000 1.255 395 Y CB 1.342 39.886 38.460 0.140 0.000 1.103 395 Y HN 0.487 nan 8.280 nan 0.000 0.497 396 L N 1.783 123.078 121.223 0.119 0.000 2.450 396 L HA -0.177 4.163 4.340 -0.001 0.000 0.224 396 L C 1.002 177.929 176.870 0.094 0.000 1.149 396 L CA 1.338 56.230 54.840 0.087 0.000 0.816 396 L CB -0.027 42.007 42.059 -0.042 0.000 0.932 396 L HN 0.600 nan 8.230 nan 0.000 0.449 397 N N -0.034 118.742 118.700 0.127 0.000 2.451 397 N HA 0.255 4.995 4.740 -0.001 0.000 0.271 397 N C -0.045 175.548 175.510 0.138 0.000 1.410 397 N CA 0.566 53.677 53.050 0.102 0.000 0.884 397 N CB 0.711 39.229 38.487 0.051 0.000 1.332 397 N HN 0.199 nan 8.380 nan 0.000 0.498 398 G N 0.880 109.803 108.800 0.204 0.000 2.755 398 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.686 398 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.686 398 G C -1.192 173.735 174.900 0.045 0.000 1.427 398 G CA -0.283 44.916 45.100 0.165 0.000 0.873 398 G HN 0.489 nan 8.290 nan 0.000 0.580 399 D N -0.304 120.035 120.400 -0.102 0.000 2.756 399 D HA 0.727 5.366 4.640 -0.001 0.000 0.226 399 D C 1.093 177.317 176.300 -0.127 0.000 1.186 399 D CA 1.511 55.294 54.000 -0.362 0.000 0.845 399 D CB 1.316 41.501 40.800 -1.025 0.000 1.610 399 D HN 1.945 nan 8.370 nan 0.000 0.465 400 G N 1.624 110.351 108.800 -0.121 0.000 2.651 400 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.315 400 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.315 400 G C 1.293 176.192 174.900 -0.002 0.000 1.258 400 G CA 1.534 46.606 45.100 -0.047 0.000 1.002 400 G HN 1.156 nan 8.290 nan 0.000 0.551 401 T N -1.216 113.348 114.554 0.016 0.000 2.996 401 T HA 0.223 4.573 4.350 -0.001 0.000 0.271 401 T C 2.040 176.784 174.700 0.074 0.000 1.126 401 T CA 1.781 63.900 62.100 0.033 0.000 1.103 401 T CB -0.283 68.598 68.868 0.021 0.000 0.870 401 T HN 1.770 nan 8.240 nan 0.000 0.528 402 G N 0.239 109.087 108.800 0.080 0.000 3.159 402 G HA2 0.429 4.388 3.960 -0.001 0.000 0.232 402 G HA3 0.429 4.388 3.960 -0.001 0.000 0.232 402 G C 0.750 175.734 174.900 0.140 0.000 1.116 402 G CA -0.164 45.044 45.100 0.179 0.000 0.767 402 G HN 0.884 nan 8.290 nan 0.000 0.547 403 R N 0.383 120.921 120.500 0.063 0.000 2.619 403 R HA 0.410 4.750 4.340 -0.001 0.000 0.268 403 R C 1.781 178.105 176.300 0.040 0.000 0.990 403 R CA 0.842 56.967 56.100 0.042 0.000 1.092 403 R CB -1.055 29.253 30.300 0.013 0.000 0.935 403 R HN 1.555 nan 8.270 nan 0.000 0.415 404 G N 0.280 109.101 108.800 0.035 0.000 2.382 404 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.259 404 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.259 404 G C 1.284 176.175 174.900 -0.014 0.000 1.009 404 G CA 1.989 47.097 45.100 0.012 0.000 0.625 404 G HN 2.032 nan 8.290 nan 0.000 0.541 405 T N -4.649 109.884 114.554 -0.035 0.000 2.964 405 T HA 0.384 4.733 4.350 -0.001 0.000 0.249 405 T C 0.802 175.340 174.700 -0.271 0.000 1.000 405 T CA 0.768 62.772 62.100 -0.161 0.000 0.992 405 T CB 0.494 69.221 68.868 -0.234 0.000 1.087 405 T HN 0.506 nan 8.240 nan 0.000 0.489 406 H N 0.061 119.155 119.070 0.039 0.000 2.710 406 H HA 0.577 5.132 4.556 -0.001 0.000 0.361 406 H C -1.051 174.331 175.328 0.090 0.000 1.175 406 H CA -1.071 55.009 56.048 0.053 0.000 1.206 406 H CB 2.246 32.036 29.762 0.046 0.000 1.750 406 H HN 0.148 nan 8.280 nan 0.000 0.553 407 L N 1.444 122.837 121.223 0.284 0.000 2.257 407 L HA 0.279 4.619 4.340 -0.001 0.000 0.290 407 L C -0.561 176.465 176.870 0.260 0.000 1.044 407 L CA -0.291 54.701 54.840 0.253 0.000 0.810 407 L CB 0.473 42.681 42.059 0.249 0.000 1.193 407 L HN 0.376 nan 8.230 nan 0.000 0.425 408 S N 6.473 122.322 115.700 0.249 0.000 2.429 408 S HA 0.503 4.973 4.470 -0.001 0.000 0.302 408 S C -0.470 174.190 174.600 0.101 0.000 1.115 408 S CA -0.488 57.797 58.200 0.142 0.000 1.095 408 S CB 1.316 64.644 63.200 0.213 0.000 0.987 408 S HN 0.552 nan 8.310 nan 0.000 0.474 409 L N 4.389 125.454 121.223 -0.264 0.000 2.333 409 L HA 0.629 4.969 4.340 -0.001 0.000 0.280 409 L C -1.672 174.912 176.870 -0.477 0.000 1.004 409 L CA -0.584 54.085 54.840 -0.286 0.000 0.820 409 L CB 0.763 42.433 42.059 -0.648 0.000 1.247 409 L HN 0.566 nan 8.230 nan 0.000 0.416 410 F N 3.257 123.280 119.950 0.120 0.000 2.579 410 F HA 0.424 4.950 4.527 -0.000 0.000 0.324 410 F C -0.282 175.651 175.800 0.222 0.000 1.058 410 F CA -0.623 57.472 58.000 0.158 0.000 0.944 410 F CB 1.756 40.831 39.000 0.126 0.000 1.245 410 F HN 0.214 nan 8.300 nan 0.000 0.477 411 F N 2.045 122.182 119.950 0.313 0.000 2.422 411 F HA 0.757 5.283 4.527 -0.001 0.000 0.333 411 F C -1.030 174.825 175.800 0.092 0.000 1.095 411 F CA -1.038 57.098 58.000 0.227 0.000 1.038 411 F CB 1.074 40.322 39.000 0.413 0.000 1.156 411 F HN 0.113 nan 8.300 nan 0.000 0.483 412 V N 6.382 125.852 119.914 -0.739 0.000 2.525 412 V HA 0.332 4.451 4.120 -0.001 0.000 0.299 412 V C -0.809 174.723 176.094 -0.937 0.000 1.034 412 V CA -0.995 60.931 62.300 -0.624 0.000 0.863 412 V CB 1.492 33.132 31.823 -0.305 0.000 0.999 412 V HN 0.586 nan 8.190 nan 0.000 0.423 413 V N 6.411 125.888 119.914 -0.729 0.000 2.408 413 V HA 0.396 4.516 4.120 -0.001 0.000 0.267 413 V C 0.320 176.189 176.094 -0.375 0.000 1.047 413 V CA 0.079 62.024 62.300 -0.591 0.000 0.937 413 V CB 1.024 32.615 31.823 -0.385 0.000 0.999 413 V HN 0.808 nan 8.190 nan 0.000 0.472 414 M N 3.747 123.139 119.600 -0.348 0.000 2.613 414 M HA 0.462 4.942 4.480 -0.001 0.000 0.301 414 M C 0.183 176.408 176.300 -0.125 0.000 1.205 414 M CA -0.706 54.438 55.300 -0.261 0.000 0.950 414 M CB 1.261 33.667 32.600 -0.324 0.000 1.585 414 M HN 0.412 nan 8.290 nan 0.000 0.490 415 K N 1.031 121.361 120.400 -0.117 0.000 2.315 415 K HA 0.294 4.613 4.320 -0.001 0.000 0.291 415 K C -0.264 176.342 176.600 0.011 0.000 1.074 415 K CA -0.198 56.057 56.287 -0.054 0.000 0.936 415 K CB 0.195 32.646 32.500 -0.082 0.000 1.049 415 K HN 0.800 nan 8.250 nan 0.000 0.471 416 G N 3.861 112.728 108.800 0.112 0.000 2.448 416 G HA2 0.178 4.138 3.960 -0.001 0.000 0.285 416 G HA3 0.178 4.138 3.960 -0.001 0.000 0.285 416 G C -1.496 173.494 174.900 0.151 0.000 1.176 416 G CA -1.338 43.864 45.100 0.171 0.000 0.852 416 G HN 0.582 nan 8.290 nan 0.000 0.530 417 P HA -0.026 nan 4.420 nan 0.000 0.239 417 P C 0.135 177.507 177.300 0.121 0.000 1.184 417 P CA 0.640 63.810 63.100 0.117 0.000 0.760 417 P CB 0.444 32.214 31.700 0.116 0.000 0.884 418 N N -0.232 118.559 118.700 0.152 0.000 2.305 418 N HA 0.029 4.769 4.740 -0.001 0.000 0.248 418 N C 0.529 176.129 175.510 0.150 0.000 1.290 418 N CA -0.239 52.890 53.050 0.132 0.000 0.873 418 N CB 0.214 38.792 38.487 0.151 0.000 1.261 418 N HN -0.044 nan 8.380 nan 0.000 0.504 419 D N 1.749 122.279 120.400 0.217 0.000 2.158 419 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 419 D C 1.834 178.374 176.300 0.399 0.000 0.995 419 D CA 0.935 55.178 54.000 0.405 0.000 0.846 419 D CB 0.119 41.121 40.800 0.336 0.000 0.941 419 D HN 0.309 nan 8.370 nan 0.000 0.456 420 A N 0.380 123.325 122.820 0.208 0.000 2.076 420 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 420 A C 2.260 179.925 177.584 0.136 0.000 1.160 420 A CA 0.863 52.996 52.037 0.159 0.000 0.653 420 A CB -0.538 18.511 19.000 0.081 0.000 0.801 420 A HN 0.258 nan 8.150 nan 0.000 0.455 421 L N -1.158 120.122 121.223 0.095 0.000 2.529 421 L HA 0.140 4.479 4.340 -0.001 0.000 0.223 421 L C -0.189 176.663 176.870 -0.029 0.000 1.113 421 L CA -0.364 54.491 54.840 0.025 0.000 0.861 421 L CB -0.150 41.903 42.059 -0.010 0.000 1.012 421 L HN 0.200 nan 8.230 nan 0.000 0.461 422 L N 0.047 121.232 121.223 -0.062 0.000 2.399 422 L HA 0.457 4.796 4.340 -0.001 0.000 0.265 422 L C 0.845 177.507 176.870 -0.347 0.000 1.089 422 L CA 0.044 54.677 54.840 -0.345 0.000 0.802 422 L CB 0.424 41.981 42.059 -0.836 0.000 1.180 422 L HN -0.037 nan 8.230 nan 0.000 0.454 423 R N 0.675 120.957 120.500 -0.364 0.000 2.298 423 R HA 0.483 4.823 4.340 -0.001 0.000 0.310 423 R C -1.345 174.767 176.300 -0.314 0.000 1.068 423 R CA -0.365 55.621 56.100 -0.190 0.000 0.957 423 R CB -0.378 29.878 30.300 -0.073 0.000 1.003 423 R HN 0.616 nan 8.270 nan 0.000 0.454 424 W N 2.460 123.865 121.300 0.175 0.000 2.706 424 W HA 0.584 5.244 4.660 -0.000 0.000 0.346 424 W C -1.449 175.158 176.519 0.147 0.000 1.071 424 W CA -1.870 55.600 57.345 0.208 0.000 1.206 424 W CB 1.426 31.000 29.460 0.190 0.000 1.413 424 W HN 0.630 nan 8.180 nan 0.000 0.542 425 P HA 0.131 nan 4.420 nan 0.000 0.274 425 P C -0.811 176.736 177.300 0.411 0.000 1.246 425 P CA -0.341 63.087 63.100 0.547 0.000 0.795 425 P CB 0.768 32.710 31.700 0.402 0.000 1.006 426 F N 1.910 122.103 119.950 0.406 0.000 2.608 426 F HA 0.032 4.558 4.527 -0.001 0.000 0.380 426 F C 0.868 176.681 175.800 0.022 0.000 1.083 426 F CA 0.613 58.655 58.000 0.070 0.000 1.266 426 F CB 0.018 39.196 39.000 0.297 0.000 1.076 426 F HN 0.343 nan 8.300 nan 0.000 0.574 427 N N 3.376 121.650 118.700 -0.711 0.000 2.598 427 N HA 0.100 4.839 4.740 -0.001 0.000 0.295 427 N C -1.683 173.459 175.510 -0.613 0.000 1.729 427 N CA -0.271 52.490 53.050 -0.482 0.000 0.877 427 N CB 0.108 38.450 38.487 -0.242 0.000 1.405 427 N HN 0.451 nan 8.380 nan 0.000 0.491 428 Q N 0.470 119.662 119.800 -1.012 0.000 2.312 428 Q HA 0.254 4.594 4.340 -0.001 0.000 0.263 428 Q C -0.414 175.344 176.000 -0.403 0.000 0.995 428 Q CA -0.470 54.934 55.803 -0.664 0.000 0.853 428 Q CB 2.110 30.405 28.738 -0.739 0.000 1.300 428 Q HN 0.225 nan 8.270 nan 0.000 0.448 429 K N 1.136 121.357 120.400 -0.298 0.000 2.436 429 K HA 0.261 4.581 4.320 -0.001 0.000 0.275 429 K C -0.793 175.575 176.600 -0.387 0.000 0.999 429 K CA -0.090 56.013 56.287 -0.306 0.000 0.980 429 K CB 0.557 32.931 32.500 -0.211 0.000 0.919 429 K HN 0.326 nan 8.250 nan 0.000 0.484 430 V N 2.982 122.494 119.914 -0.671 0.000 2.604 430 V HA 0.293 4.413 4.120 -0.001 0.000 0.305 430 V C -0.520 175.229 176.094 -0.574 0.000 1.043 430 V CA -0.785 61.070 62.300 -0.742 0.000 0.888 430 V CB 2.111 33.141 31.823 -1.322 0.000 0.995 430 V HN 0.860 nan 8.190 nan 0.000 0.429 431 T N 5.923 120.316 114.554 -0.269 0.000 2.824 431 T HA 0.711 5.060 4.350 -0.001 0.000 0.282 431 T C -0.657 174.037 174.700 -0.010 0.000 0.993 431 T CA -0.313 61.721 62.100 -0.110 0.000 0.967 431 T CB 1.018 69.859 68.868 -0.046 0.000 0.960 431 T HN 0.363 nan 8.240 nan 0.000 0.441 432 L N 3.941 125.213 121.223 0.083 0.000 2.362 432 L HA 0.732 5.072 4.340 -0.001 0.000 0.271 432 L C -0.430 176.619 176.870 0.299 0.000 1.002 432 L CA -0.809 54.109 54.840 0.130 0.000 0.818 432 L CB 1.779 43.857 42.059 0.031 0.000 1.298 432 L HN 0.437 nan 8.230 nan 0.000 0.420 433 M N 3.926 123.704 119.600 0.296 0.000 2.470 433 M HA 0.424 4.903 4.480 -0.001 0.000 0.285 433 M C -1.586 174.972 176.300 0.429 0.000 1.213 433 M CA -0.675 54.870 55.300 0.408 0.000 0.901 433 M CB 3.158 35.860 32.600 0.170 0.000 1.718 433 M HN 0.306 nan 8.290 nan 0.000 0.469 434 L N 3.488 124.992 121.223 0.468 0.000 2.294 434 L HA 0.568 4.908 4.340 -0.001 0.000 0.283 434 L C -1.420 175.690 176.870 0.399 0.000 1.015 434 L CA -0.218 54.855 54.840 0.388 0.000 0.831 434 L CB 0.871 43.112 42.059 0.304 0.000 1.217 434 L HN 0.648 nan 8.230 nan 0.000 0.420 435 L N 3.754 125.177 121.223 0.334 0.000 2.416 435 L HA 0.241 4.581 4.340 -0.001 0.000 0.272 435 L C -0.066 177.077 176.870 0.454 0.000 1.161 435 L CA -0.244 54.805 54.840 0.348 0.000 0.845 435 L CB 0.637 42.768 42.059 0.120 0.000 1.119 435 L HN 0.635 nan 8.230 nan 0.000 0.464 436 D N 2.551 123.216 120.400 0.442 0.000 2.380 436 D HA 0.080 4.720 4.640 -0.001 0.000 0.230 436 D C 0.504 176.753 176.300 -0.085 0.000 1.154 436 D CA -0.203 53.681 54.000 -0.194 0.000 0.859 436 D CB 0.982 41.447 40.800 -0.558 0.000 1.045 436 D HN 0.422 nan 8.370 nan 0.000 0.495 437 Q N 2.582 122.335 119.800 -0.079 0.000 2.518 437 Q HA -0.013 4.327 4.340 -0.001 0.000 0.217 437 Q C -0.109 175.834 176.000 -0.094 0.000 0.974 437 Q CA 0.448 56.218 55.803 -0.056 0.000 0.971 437 Q CB -0.058 28.681 28.738 0.002 0.000 0.988 437 Q HN 0.421 nan 8.270 nan 0.000 0.536 438 N N 0.102 118.714 118.700 -0.147 0.000 2.305 438 N HA 0.001 4.741 4.740 -0.001 0.000 0.248 438 N C -0.729 174.682 175.510 -0.165 0.000 1.290 438 N CA -0.177 52.789 53.050 -0.140 0.000 0.873 438 N CB 0.478 38.874 38.487 -0.152 0.000 1.261 438 N HN 0.056 nan 8.380 nan 0.000 0.504 439 N N 0.940 119.538 118.700 -0.171 0.000 2.730 439 N HA -0.305 4.434 4.740 -0.001 0.000 0.266 439 N C 0.846 176.185 175.510 -0.286 0.000 0.949 439 N CA 1.140 54.055 53.050 -0.225 0.000 0.829 439 N CB -0.229 38.220 38.487 -0.063 0.000 0.916 439 N HN 0.611 nan 8.380 nan 0.000 0.558 440 R N -0.452 119.844 120.500 -0.340 0.000 2.140 440 R HA 0.351 4.690 4.340 -0.001 0.000 0.200 440 R C 1.208 177.348 176.300 -0.267 0.000 1.069 440 R CA 1.549 57.501 56.100 -0.247 0.000 1.088 440 R CB -0.355 29.833 30.300 -0.188 0.000 1.012 440 R HN 0.605 nan 8.270 nan 0.000 0.500 441 E N 2.045 122.045 120.200 -0.334 0.000 2.528 441 E HA 0.477 4.827 4.350 -0.001 0.000 0.277 441 E C -1.451 175.092 176.600 -0.095 0.000 0.980 441 E CA -0.769 55.518 56.400 -0.189 0.000 0.796 441 E CB -0.074 29.591 29.700 -0.058 0.000 1.427 441 E HN 0.567 nan 8.360 nan 0.000 0.394 442 H N 0.301 119.423 119.070 0.088 0.000 2.582 442 H HA 0.387 4.942 4.556 -0.001 0.000 0.345 442 H C 0.355 175.769 175.328 0.144 0.000 1.104 442 H CA -0.641 55.509 56.048 0.170 0.000 1.390 442 H CB 1.719 31.546 29.762 0.108 0.000 1.461 442 H HN 0.359 nan 8.280 nan 0.000 0.551 443 V N 5.712 125.789 119.914 0.273 0.000 2.408 443 V HA 0.156 4.276 4.120 -0.001 0.000 0.267 443 V C 0.695 176.786 176.094 -0.005 0.000 1.047 443 V CA -0.111 62.161 62.300 -0.047 0.000 0.937 443 V CB 0.278 31.878 31.823 -0.371 0.000 0.999 443 V HN 0.557 nan 8.190 nan 0.000 0.472 444 I N 4.055 124.620 120.570 -0.009 0.000 2.647 444 I HA 0.747 4.917 4.170 -0.001 0.000 0.295 444 I C -1.540 174.623 176.117 0.076 0.000 1.078 444 I CA -0.273 61.086 61.300 0.098 0.000 1.048 444 I CB 2.358 40.421 38.000 0.105 0.000 1.239 444 I HN 0.663 nan 8.210 nan 0.000 0.421 445 D N 5.009 125.533 120.400 0.207 0.000 2.655 445 D HA 0.813 5.453 4.640 -0.001 0.000 0.229 445 D C -1.760 174.652 176.300 0.186 0.000 1.229 445 D CA -0.149 53.968 54.000 0.194 0.000 0.807 445 D CB 2.501 43.472 40.800 0.284 0.000 1.514 445 D HN 0.830 nan 8.370 nan 0.000 0.444 446 A N 0.914 123.819 122.820 0.141 0.000 2.594 446 A HA 0.887 5.207 4.320 -0.001 0.000 0.291 446 A C -1.701 175.967 177.584 0.139 0.000 1.105 446 A CA -0.725 51.340 52.037 0.046 0.000 0.694 446 A CB 1.161 20.145 19.000 -0.026 0.000 1.291 446 A HN 0.737 nan 8.150 nan 0.000 0.410 447 F N -1.359 118.582 119.950 -0.016 0.000 2.703 447 F HA 0.766 5.293 4.527 0.000 0.000 0.308 447 F C -0.907 174.845 175.800 -0.080 0.000 1.126 447 F CA -0.956 57.026 58.000 -0.030 0.000 0.959 447 F CB 1.183 40.184 39.000 0.002 0.000 1.297 447 F HN 0.573 nan 8.300 nan 0.000 0.441 448 R N 2.104 122.695 120.500 0.152 0.000 2.346 448 R HA 0.540 4.880 4.340 -0.001 0.000 0.311 448 R C -2.678 173.653 176.300 0.051 0.000 0.983 448 R CA -1.691 54.407 56.100 -0.003 0.000 0.880 448 R CB 1.288 31.559 30.300 -0.048 0.000 1.100 448 R HN 0.390 nan 8.270 nan 0.000 0.453 449 P HA -0.095 nan 4.420 nan 0.000 0.266 449 P C -0.803 176.237 177.300 -0.434 0.000 1.195 449 P CA 0.081 62.785 63.100 -0.660 0.000 0.768 449 P CB 0.469 31.520 31.700 -1.082 0.000 0.838 450 D N 2.540 122.720 120.400 -0.368 0.000 2.441 450 D HA 0.028 4.668 4.640 -0.001 0.000 0.221 450 D C 1.053 177.362 176.300 0.015 0.000 1.156 450 D CA -0.140 53.819 54.000 -0.068 0.000 0.896 450 D CB 0.090 40.926 40.800 0.060 0.000 1.028 450 D HN -0.069 nan 8.370 nan 0.000 0.509 451 V N 3.203 123.115 119.914 -0.004 0.000 2.428 451 V HA -0.323 3.796 4.120 -0.001 0.000 0.255 451 V C 2.463 178.647 176.094 0.150 0.000 1.080 451 V CA 2.484 64.834 62.300 0.083 0.000 1.083 451 V CB -1.066 30.786 31.823 0.050 0.000 0.665 451 V HN 0.836 nan 8.190 nan 0.000 0.461 452 T N -3.289 111.338 114.554 0.121 0.000 3.148 452 T HA 0.026 4.375 4.350 -0.001 0.000 0.253 452 T C 0.961 175.750 174.700 0.147 0.000 1.134 452 T CA 0.760 62.930 62.100 0.117 0.000 1.051 452 T CB -0.059 68.856 68.868 0.080 0.000 0.959 452 T HN 0.367 nan 8.240 nan 0.000 0.525 453 S N 1.447 117.282 115.700 0.225 0.000 2.565 453 S HA 0.331 4.800 4.470 -0.001 0.000 0.274 453 S C 1.471 176.202 174.600 0.218 0.000 1.309 453 S CA -0.192 58.154 58.200 0.243 0.000 1.043 453 S CB 0.909 64.331 63.200 0.371 0.000 0.939 453 S HN 0.542 nan 8.310 nan 0.000 0.504 454 S N 3.390 119.151 115.700 0.102 0.000 2.595 454 S HA -0.020 4.449 4.470 -0.001 0.000 0.235 454 S C 1.444 176.023 174.600 -0.036 0.000 0.974 454 S CA 0.699 58.922 58.200 0.038 0.000 0.942 454 S CB -0.267 62.933 63.200 -0.000 0.000 0.766 454 S HN 0.567 nan 8.310 nan 0.000 0.536 455 S N 0.793 116.434 115.700 -0.097 0.000 2.446 455 S HA 0.255 4.725 4.470 -0.001 0.000 0.225 455 S C 0.375 174.586 174.600 -0.648 0.000 1.016 455 S CA 0.432 58.359 58.200 -0.453 0.000 0.943 455 S CB -0.281 62.483 63.200 -0.727 0.000 0.786 455 S HN 0.709 nan 8.310 nan 0.000 0.508 456 F N 1.236 121.304 119.950 0.196 0.000 2.735 456 F HA 0.403 4.930 4.527 -0.001 0.000 0.304 456 F C 0.643 176.669 175.800 0.377 0.000 1.119 456 F CA -0.611 57.587 58.000 0.331 0.000 1.280 456 F CB 0.182 39.420 39.000 0.398 0.000 0.994 456 F HN -0.073 nan 8.300 nan 0.000 0.520 457 Q N 0.909 120.880 119.800 0.285 0.000 2.212 457 Q HA 0.268 4.608 4.340 -0.001 0.000 0.238 457 Q C 0.299 176.251 176.000 -0.080 0.000 0.955 457 Q CA -0.736 55.179 55.803 0.187 0.000 0.906 457 Q CB 1.134 29.910 28.738 0.064 0.000 1.215 457 Q HN 0.288 nan 8.270 nan 0.000 0.478 458 R N 1.757 121.989 120.500 -0.446 0.000 2.484 458 R HA 0.103 4.443 4.340 -0.001 0.000 0.293 458 R C -2.099 173.804 176.300 -0.660 0.000 1.023 458 R CA -1.022 54.279 56.100 -1.333 0.000 1.037 458 R CB -0.113 29.265 30.300 -1.537 0.000 0.951 458 R HN 0.244 nan 8.270 nan 0.000 0.418 459 P HA -0.097 nan 4.420 nan 0.000 0.264 459 P C -0.267 176.889 177.300 -0.241 0.000 1.183 459 P CA -0.050 62.867 63.100 -0.306 0.000 0.763 459 P CB 0.916 32.475 31.700 -0.235 0.000 0.807 460 V N 2.260 122.069 119.914 -0.175 0.000 3.307 460 V HA 0.080 4.199 4.120 -0.001 0.000 0.244 460 V C 0.835 176.862 176.094 -0.111 0.000 1.196 460 V CA 1.019 63.239 62.300 -0.132 0.000 1.132 460 V CB -0.402 31.356 31.823 -0.109 0.000 0.875 460 V HN 0.511 nan 8.190 nan 0.000 0.468 461 N N 0.216 118.846 118.700 -0.117 0.000 2.563 461 N HA 0.157 4.896 4.740 -0.001 0.000 0.288 461 N C 0.352 175.787 175.510 -0.124 0.000 1.246 461 N CA -0.483 52.503 53.050 -0.108 0.000 0.946 461 N CB 0.988 39.414 38.487 -0.101 0.000 1.213 461 N HN -0.059 nan 8.380 nan 0.000 0.578 462 D N 0.115 120.439 120.400 -0.126 0.000 2.221 462 D HA -0.041 4.599 4.640 -0.001 0.000 0.204 462 D C -0.243 175.945 176.300 -0.187 0.000 0.982 462 D CA 1.636 55.547 54.000 -0.148 0.000 0.857 462 D CB 0.328 41.034 40.800 -0.157 0.000 0.934 462 D HN 0.366 nan 8.370 nan 0.000 0.475 463 M N -0.725 118.763 119.600 -0.188 0.000 2.520 463 M HA 0.254 4.734 4.480 -0.001 0.000 0.283 463 M C -0.576 175.618 176.300 -0.176 0.000 1.237 463 M CA -0.945 54.228 55.300 -0.211 0.000 0.885 463 M CB 2.238 34.691 32.600 -0.245 0.000 1.727 463 M HN -0.366 nan 8.290 nan 0.000 0.468 464 N N 0.687 119.269 118.700 -0.197 0.000 2.418 464 N HA 0.558 5.298 4.740 -0.001 0.000 0.283 464 N C -0.807 174.604 175.510 -0.166 0.000 1.267 464 N CA -0.379 52.562 53.050 -0.182 0.000 0.975 464 N CB 0.659 39.014 38.487 -0.220 0.000 1.167 464 N HN 0.552 nan 8.380 nan 0.000 0.581 465 I N 1.235 121.712 120.570 -0.156 0.000 2.452 465 I HA 0.114 4.284 4.170 -0.001 0.000 0.287 465 I C 0.718 176.737 176.117 -0.163 0.000 1.079 465 I CA -0.393 60.825 61.300 -0.137 0.000 1.387 465 I CB 0.340 38.272 38.000 -0.112 0.000 1.404 465 I HN 0.421 nan 8.210 nan 0.000 0.522 466 A N 5.761 128.498 122.820 -0.138 0.000 2.483 466 A HA 0.455 4.774 4.320 -0.001 0.000 0.238 466 A C 0.283 177.863 177.584 -0.006 0.000 1.070 466 A CA -0.007 51.982 52.037 -0.080 0.000 0.770 466 A CB 0.257 19.222 19.000 -0.058 0.000 1.008 466 A HN 0.789 nan 8.150 nan 0.000 0.497 467 S N 0.729 116.558 115.700 0.215 0.000 2.579 467 S HA 0.915 5.385 4.470 -0.001 0.000 0.272 467 S C 0.027 174.841 174.600 0.357 0.000 1.141 467 S CA 0.226 58.615 58.200 0.315 0.000 0.843 467 S CB 1.666 64.932 63.200 0.111 0.000 1.122 467 S HN 2.355 nan 8.310 nan 0.000 0.468 468 G N 0.009 108.867 108.800 0.096 0.000 2.307 468 G HA2 0.251 4.211 3.960 -0.001 0.000 0.077 468 G HA3 0.251 4.211 3.960 -0.001 0.000 0.077 468 G C -1.310 173.414 174.900 -0.294 0.000 0.867 468 G CA 0.314 45.293 45.100 -0.202 0.000 1.246 468 G HN 1.399 nan 8.290 nan 0.000 0.489 469 C N 2.300 121.310 119.300 -0.484 0.000 2.534 469 C HA 0.529 4.989 4.460 -0.001 0.000 0.309 469 C C -1.521 173.234 174.990 -0.390 0.000 1.072 469 C CA -0.702 58.151 59.018 -0.275 0.000 1.441 469 C CB 1.456 29.223 27.740 0.045 0.000 1.906 469 C HN 0.458 nan 8.230 nan 0.000 0.429 470 P HA -0.024 nan 4.420 nan 0.000 0.219 470 P C 0.501 177.739 177.300 -0.103 0.000 1.150 470 P CA 1.209 64.238 63.100 -0.118 0.000 0.814 470 P CB 0.206 31.914 31.700 0.012 0.000 0.787 471 L N -2.339 118.777 121.223 -0.178 0.000 3.108 471 L HA 0.269 4.608 4.340 -0.001 0.000 0.251 471 L C 1.162 177.875 176.870 -0.262 0.000 1.315 471 L CA -0.441 54.133 54.840 -0.443 0.000 1.048 471 L CB -0.449 41.301 42.059 -0.515 0.000 1.432 471 L HN -0.108 nan 8.230 nan 0.000 0.543 472 F N 0.979 120.803 119.950 -0.210 0.000 2.069 472 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 472 F C 0.974 176.733 175.800 -0.068 0.000 1.113 472 F CA 0.827 58.760 58.000 -0.113 0.000 1.214 472 F CB 0.214 39.171 39.000 -0.072 0.000 0.978 472 F HN 0.304 nan 8.300 nan 0.000 0.474 473 C N 1.026 120.333 119.300 0.012 0.000 2.811 473 C HA 0.488 4.947 4.460 -0.001 0.000 0.352 473 C C -2.766 172.357 174.990 0.220 0.000 1.098 473 C CA -1.789 57.197 59.018 -0.054 0.000 1.295 473 C CB 0.999 28.628 27.740 -0.185 0.000 1.758 473 C HN 0.088 nan 8.230 nan 0.000 0.488 474 P HA 0.108 nan 4.420 nan 0.000 0.271 474 P C 0.830 178.131 177.300 0.001 0.000 1.220 474 P CA 0.139 63.293 63.100 0.090 0.000 0.768 474 P CB 0.796 32.510 31.700 0.023 0.000 0.848 475 V N 2.872 122.765 119.914 -0.035 0.000 2.317 475 V HA -0.321 3.798 4.120 -0.001 0.000 0.251 475 V C 2.289 178.393 176.094 0.018 0.000 1.065 475 V CA 2.880 65.188 62.300 0.013 0.000 1.049 475 V CB -1.425 30.396 31.823 -0.003 0.000 0.651 475 V HN 0.713 nan 8.190 nan 0.000 0.450 476 S N 0.255 115.949 115.700 -0.011 0.000 2.382 476 S HA -0.305 4.165 4.470 -0.001 0.000 0.228 476 S C 1.930 176.543 174.600 0.022 0.000 1.027 476 S CA 1.638 59.843 58.200 0.008 0.000 0.991 476 S CB -0.527 62.668 63.200 -0.007 0.000 0.823 476 S HN 0.497 nan 8.310 nan 0.000 0.469 477 K N 2.069 122.469 120.400 -0.001 0.000 2.189 477 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 477 K C 1.661 178.273 176.600 0.021 0.000 1.046 477 K CA 2.114 58.394 56.287 -0.012 0.000 0.928 477 K CB -0.466 31.974 32.500 -0.101 0.000 0.720 477 K HN 0.857 nan 8.250 nan 0.000 0.458 478 M N -4.270 115.337 119.600 0.012 0.000 2.441 478 M HA 0.446 4.926 4.480 -0.001 0.000 0.192 478 M C 1.529 177.899 176.300 0.117 0.000 1.591 478 M CA 0.444 55.791 55.300 0.078 0.000 1.796 478 M CB -0.631 31.962 32.600 -0.011 0.000 1.011 478 M HN -0.100 nan 8.290 nan 0.000 0.839 479 E N 0.672 120.974 120.200 0.171 0.000 3.606 479 E HA -0.378 3.971 4.350 -0.001 0.000 0.492 479 E C 1.832 178.523 176.600 0.152 0.000 1.681 479 E CA 4.181 60.716 56.400 0.225 0.000 1.181 479 E CB -2.422 27.370 29.700 0.153 0.000 1.121 479 E HN 1.343 nan 8.360 nan 0.000 0.380 480 A N -0.477 122.404 122.820 0.102 0.000 2.033 480 A HA -0.091 4.229 4.320 -0.001 0.000 0.282 480 A C 2.499 180.126 177.584 0.071 0.000 2.983 480 A CA 4.916 56.997 52.037 0.073 0.000 0.987 480 A CB -1.488 17.546 19.000 0.056 0.000 0.716 480 A HN 2.371 nan 8.150 nan 0.000 0.495 481 K N -3.537 116.903 120.400 0.066 0.000 3.060 481 K HA 0.364 4.684 4.320 -0.001 0.000 0.250 481 K C 0.805 177.434 176.600 0.047 0.000 2.263 481 K CA 1.232 57.549 56.287 0.049 0.000 1.402 481 K CB -0.801 31.718 32.500 0.032 0.000 2.541 481 K HN 0.922 nan 8.250 nan 0.000 0.469 482 N N 0.129 118.855 118.700 0.044 0.000 1.127 482 N HA -0.218 4.522 4.740 -0.001 0.000 0.124 482 N C 0.608 176.098 175.510 -0.033 0.000 0.690 482 N CA 2.744 55.815 53.050 0.034 0.000 0.874 482 N CB -1.266 37.305 38.487 0.141 0.000 1.192 482 N HN 0.581 nan 8.380 nan 0.000 0.573 483 S N -2.872 112.763 115.700 -0.109 0.000 2.998 483 S HA 0.301 4.771 4.470 -0.001 0.000 0.256 483 S C -0.179 174.259 174.600 -0.269 0.000 0.970 483 S CA -0.401 57.677 58.200 -0.204 0.000 1.238 483 S CB 0.231 63.266 63.200 -0.275 0.000 1.170 483 S HN 0.445 nan 8.310 nan 0.000 0.663 484 Y N 0.879 121.158 120.300 -0.035 0.000 2.503 484 Y HA 0.317 4.867 4.550 -0.000 0.000 0.278 484 Y C 0.748 176.573 175.900 -0.126 0.000 1.111 484 Y CA 0.173 58.246 58.100 -0.045 0.000 1.270 484 Y CB 0.541 38.971 38.460 -0.050 0.000 1.063 484 Y HN 0.037 nan 8.280 nan 0.000 0.548 485 V N 2.196 122.097 119.914 -0.022 0.000 2.326 485 V HA 0.398 4.517 4.120 -0.001 0.000 0.281 485 V C -0.417 175.646 176.094 -0.051 0.000 1.015 485 V CA -0.834 61.371 62.300 -0.157 0.000 0.823 485 V CB 1.172 32.850 31.823 -0.241 0.000 1.009 485 V HN 0.085 nan 8.190 nan 0.000 0.436 486 R N 3.477 123.962 120.500 -0.024 0.000 2.561 486 R HA 0.381 4.721 4.340 -0.001 0.000 0.297 486 R C -0.415 175.899 176.300 0.023 0.000 0.969 486 R CA -0.426 55.681 56.100 0.012 0.000 0.879 486 R CB 1.202 31.520 30.300 0.030 0.000 1.178 486 R HN 0.753 nan 8.270 nan 0.000 0.445 487 D N 2.820 123.235 120.400 0.025 0.000 2.837 487 D HA -0.220 4.420 4.640 -0.001 0.000 0.230 487 D C -0.556 175.760 176.300 0.026 0.000 1.152 487 D CA 1.907 55.924 54.000 0.029 0.000 0.736 487 D CB -0.532 40.290 40.800 0.036 0.000 1.084 487 D HN 0.934 nan 8.370 nan 0.000 0.429 488 D N -1.879 118.541 120.400 0.033 0.000 2.835 488 D HA -0.179 4.460 4.640 -0.001 0.000 0.230 488 D C -0.597 175.725 176.300 0.036 0.000 1.130 488 D CA 1.395 55.436 54.000 0.068 0.000 0.738 488 D CB -0.965 39.875 40.800 0.067 0.000 1.090 488 D HN 0.683 nan 8.370 nan 0.000 0.433 489 A N -0.226 122.555 122.820 -0.066 0.000 2.574 489 A HA 0.760 5.080 4.320 -0.001 0.000 0.297 489 A C -0.323 177.068 177.584 -0.323 0.000 1.062 489 A CA -0.481 51.438 52.037 -0.197 0.000 0.686 489 A CB 1.286 20.143 19.000 -0.237 0.000 1.285 489 A HN 0.655 nan 8.150 nan 0.000 0.403 490 I N -2.265 118.027 120.570 -0.464 0.000 2.892 490 I HA 0.914 5.084 4.170 -0.001 0.000 0.306 490 I C -1.589 174.228 176.117 -0.501 0.000 1.078 490 I CA -1.046 60.028 61.300 -0.377 0.000 1.032 490 I CB 2.143 39.888 38.000 -0.426 0.000 1.229 490 I HN 0.413 nan 8.210 nan 0.000 0.435 491 F N 4.478 124.385 119.950 -0.072 0.000 2.493 491 F HA 0.586 5.112 4.527 -0.001 0.000 0.329 491 F C -0.303 175.507 175.800 0.017 0.000 1.126 491 F CA -0.726 57.249 58.000 -0.041 0.000 0.937 491 F CB 1.845 40.831 39.000 -0.024 0.000 1.146 491 F HN 0.177 nan 8.300 nan 0.000 0.442 492 I N 3.365 124.046 120.570 0.185 0.000 2.377 492 I HA 0.369 4.538 4.170 -0.001 0.000 0.293 492 I C -0.364 175.898 176.117 0.241 0.000 0.987 492 I CA -0.830 60.605 61.300 0.224 0.000 1.185 492 I CB 1.742 39.904 38.000 0.271 0.000 1.341 492 I HN 0.578 nan 8.210 nan 0.000 0.455 493 K N 4.713 125.222 120.400 0.180 0.000 2.324 493 K HA 0.826 5.146 4.320 -0.001 0.000 0.253 493 K C -1.330 175.340 176.600 0.117 0.000 0.932 493 K CA -0.504 55.852 56.287 0.116 0.000 0.799 493 K CB 2.310 34.832 32.500 0.036 0.000 1.154 493 K HN 0.747 nan 8.250 nan 0.000 0.425 494 A N 4.810 127.686 122.820 0.094 0.000 2.355 494 A HA 0.683 5.003 4.320 -0.001 0.000 0.317 494 A C -0.967 176.656 177.584 0.066 0.000 1.094 494 A CA -0.842 51.256 52.037 0.103 0.000 0.764 494 A CB 0.668 19.772 19.000 0.174 0.000 1.230 494 A HN 0.730 nan 8.150 nan 0.000 0.448 495 I N 3.008 123.619 120.570 0.068 0.000 2.493 495 I HA 0.203 4.372 4.170 -0.001 0.000 0.279 495 I C -0.851 175.292 176.117 0.043 0.000 1.045 495 I CA -0.627 60.707 61.300 0.057 0.000 1.106 495 I CB 1.854 39.866 38.000 0.020 0.000 1.216 495 I HN 0.292 nan 8.210 nan 0.000 0.459 496 V N 5.263 125.254 119.914 0.129 0.000 2.356 496 V HA 0.043 4.162 4.120 -0.001 0.000 0.258 496 V C 0.686 176.811 176.094 0.051 0.000 1.065 496 V CA -0.311 62.050 62.300 0.101 0.000 0.935 496 V CB 0.747 32.742 31.823 0.287 0.000 1.061 496 V HN 0.699 nan 8.190 nan 0.000 0.484 497 D N 4.149 124.527 120.400 -0.037 0.000 2.571 497 D HA -0.041 4.599 4.640 -0.001 0.000 0.231 497 D C 0.608 176.892 176.300 -0.027 0.000 1.133 497 D CA 0.273 54.248 54.000 -0.042 0.000 0.862 497 D CB 0.984 41.730 40.800 -0.090 0.000 1.179 497 D HN 0.484 nan 8.370 nan 0.000 0.474 498 L N 3.019 124.242 121.223 0.000 0.000 2.700 498 L HA 0.069 4.409 4.340 -0.001 0.000 0.234 498 L C 0.887 177.753 176.870 -0.006 0.000 1.156 498 L CA -0.199 54.652 54.840 0.018 0.000 0.946 498 L CB 0.146 42.238 42.059 0.055 0.000 1.216 498 L HN 0.290 nan 8.230 nan 0.000 0.493 499 T N 0.927 115.461 114.554 -0.034 0.000 2.905 499 T HA 0.201 4.550 4.350 -0.001 0.000 0.299 499 T C 1.251 175.925 174.700 -0.043 0.000 1.024 499 T CA 1.192 63.269 62.100 -0.038 0.000 1.151 499 T CB 0.771 69.608 68.868 -0.051 0.000 0.987 499 T HN 0.631 nan 8.240 nan 0.000 0.535 500 G N 2.384 111.168 108.800 -0.027 0.000 2.159 500 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.256 500 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.256 500 G C -0.010 174.884 174.900 -0.011 0.000 0.977 500 G CA 0.147 45.232 45.100 -0.026 0.000 0.652 500 G HN 0.653 nan 8.290 nan 0.000 0.531 501 L N 0.000 121.227 121.223 0.007 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 501 L CA 0.000 54.858 54.840 0.030 0.000 0.813 501 L CB 0.000 42.101 42.059 0.070 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502