REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ca4_1_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 0.000 177.587 177.584 0.005 0.000 1.274 334 A CA 0.000 52.039 52.037 0.003 0.000 0.836 334 A CB 0.000 19.002 19.000 0.003 0.000 0.831 335 M N 0.331 119.934 119.600 0.005 0.000 2.065 335 M HA 0.324 4.803 4.480 -0.002 0.000 0.259 335 M C 2.490 178.796 176.300 0.009 0.000 1.071 335 M CA 3.314 58.618 55.300 0.008 0.000 1.109 335 M CB -2.267 30.337 32.600 0.007 0.000 1.313 335 M HN 1.743 nan 8.290 nan 0.000 0.408 336 A N 0.600 123.424 122.820 0.007 0.000 1.969 336 A HA 0.109 4.428 4.320 -0.002 0.000 0.218 336 A C 2.016 179.604 177.584 0.008 0.000 1.169 336 A CA 2.266 54.308 52.037 0.008 0.000 0.635 336 A CB -1.938 17.066 19.000 0.006 0.000 0.810 336 A HN 0.893 nan 8.150 nan 0.000 0.445 337 D N -0.243 120.160 120.400 0.005 0.000 2.117 337 D HA -0.039 4.600 4.640 -0.002 0.000 0.198 337 D C 1.919 178.224 176.300 0.009 0.000 0.982 337 D CA 1.584 55.586 54.000 0.004 0.000 0.828 337 D CB -0.432 40.368 40.800 0.001 0.000 0.967 337 D HN 0.362 nan 8.370 nan 0.000 0.464 338 L N 0.489 121.719 121.223 0.011 0.000 2.156 338 L HA 0.143 4.482 4.340 -0.002 0.000 0.208 338 L C 2.763 179.645 176.870 0.019 0.000 1.095 338 L CA 2.589 57.438 54.840 0.015 0.000 0.770 338 L CB -0.644 41.423 42.059 0.014 0.000 0.914 338 L HN 0.384 nan 8.230 nan 0.000 0.439 339 E N -0.816 119.395 120.200 0.019 0.000 2.072 339 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 339 E C 2.142 178.758 176.600 0.027 0.000 0.985 339 E CA 1.752 58.166 56.400 0.023 0.000 0.801 339 E CB -1.224 28.489 29.700 0.022 0.000 0.750 339 E HN 0.698 nan 8.360 nan 0.000 0.452 340 Q N -0.048 119.765 119.800 0.022 0.000 2.061 340 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 340 Q C 2.681 178.697 176.000 0.027 0.000 0.984 340 Q CA 3.511 59.327 55.803 0.022 0.000 0.846 340 Q CB -1.467 27.277 28.738 0.010 0.000 0.902 340 Q HN 0.889 nan 8.270 nan 0.000 0.421 341 K N 0.067 120.482 120.400 0.025 0.000 2.032 341 K HA 0.013 4.332 4.320 -0.002 0.000 0.209 341 K C 2.473 179.099 176.600 0.043 0.000 1.048 341 K CA 1.604 57.910 56.287 0.032 0.000 0.927 341 K CB -1.263 31.253 32.500 0.027 0.000 0.712 341 K HN 0.518 nan 8.250 nan 0.000 0.441 342 V N 0.762 120.701 119.914 0.040 0.000 2.343 342 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 342 V C 2.542 178.670 176.094 0.057 0.000 1.051 342 V CA 1.615 63.943 62.300 0.046 0.000 1.036 342 V CB -0.436 31.411 31.823 0.039 0.000 0.654 342 V HN 0.446 nan 8.190 nan 0.000 0.451 343 L N 0.574 121.829 121.223 0.055 0.000 2.093 343 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 343 L C 2.824 179.741 176.870 0.079 0.000 1.085 343 L CA 2.371 57.251 54.840 0.066 0.000 0.755 343 L CB -1.241 40.855 42.059 0.061 0.000 0.904 343 L HN 0.521 nan 8.230 nan 0.000 0.435 344 E N -0.580 119.662 120.200 0.069 0.000 2.028 344 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 344 E C 2.091 178.754 176.600 0.105 0.000 0.988 344 E CA 1.747 58.192 56.400 0.075 0.000 0.799 344 E CB -0.759 28.973 29.700 0.053 0.000 0.755 344 E HN 0.521 nan 8.360 nan 0.000 0.447 345 M N -0.130 119.532 119.600 0.102 0.000 2.108 345 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 345 M C 2.490 178.868 176.300 0.130 0.000 1.066 345 M CA 2.113 57.486 55.300 0.123 0.000 1.107 345 M CB -0.195 32.464 32.600 0.097 0.000 1.356 345 M HN 0.513 nan 8.290 nan 0.000 0.406 346 E N 0.360 120.625 120.200 0.110 0.000 2.153 346 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 346 E C 1.747 178.424 176.600 0.128 0.000 0.988 346 E CA 1.275 57.739 56.400 0.106 0.000 0.811 346 E CB 0.099 29.851 29.700 0.087 0.000 0.746 346 E HN 0.512 nan 8.360 nan 0.000 0.466 347 A N 0.720 123.633 122.820 0.155 0.000 2.147 347 A HA 0.078 4.398 4.320 -0.002 0.000 0.211 347 A C 1.177 178.948 177.584 0.313 0.000 1.160 347 A CA 0.368 52.537 52.037 0.220 0.000 0.781 347 A CB -0.055 19.099 19.000 0.257 0.000 0.842 347 A HN 0.306 nan 8.150 nan 0.000 0.475 348 S N 0.612 116.446 115.700 0.223 0.000 2.579 348 S HA 0.425 4.894 4.470 -0.002 0.000 0.275 348 S C 0.227 174.905 174.600 0.130 0.000 1.345 348 S CA 0.365 58.668 58.200 0.171 0.000 1.031 348 S CB 0.516 63.769 63.200 0.089 0.000 0.892 348 S HN 0.818 nan 8.310 nan 0.000 0.529 349 T N -0.981 113.621 114.554 0.081 0.000 2.906 349 T HA 0.609 4.958 4.350 -0.002 0.000 0.295 349 T C -1.078 173.575 174.700 -0.078 0.000 1.075 349 T CA -0.767 61.404 62.100 0.119 0.000 1.005 349 T CB 0.978 69.993 68.868 0.245 0.000 1.136 349 T HN 0.627 nan 8.240 nan 0.000 0.498 350 Y N 0.442 120.893 120.300 0.251 0.000 2.666 350 Y HA 0.292 4.841 4.550 -0.002 0.000 0.264 350 Y C 0.424 176.437 175.900 0.189 0.000 1.054 350 Y CA -0.917 57.316 58.100 0.222 0.000 1.121 350 Y CB 0.521 39.014 38.460 0.056 0.000 1.190 350 Y HN 0.817 nan 8.280 nan 0.000 0.587 351 D N -2.195 118.387 120.400 0.303 0.000 2.582 351 D HA 0.247 4.886 4.640 -0.002 0.000 0.246 351 D C 1.562 178.001 176.300 0.231 0.000 1.334 351 D CA 0.280 54.418 54.000 0.230 0.000 0.805 351 D CB 0.304 41.203 40.800 0.166 0.000 1.087 351 D HN 0.255 nan 8.370 nan 0.000 0.499 352 G N -0.229 108.766 108.800 0.325 0.000 2.159 352 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.256 352 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.256 352 G C -0.045 175.015 174.900 0.267 0.000 0.977 352 G CA 0.386 45.708 45.100 0.370 0.000 0.652 352 G HN 0.433 nan 8.290 nan 0.000 0.531 353 V N 0.386 120.393 119.914 0.155 0.000 2.495 353 V HA 0.800 4.919 4.120 -0.002 0.000 0.298 353 V C -0.554 175.500 176.094 -0.068 0.000 1.031 353 V CA -0.809 61.503 62.300 0.021 0.000 0.871 353 V CB 1.750 33.590 31.823 0.028 0.000 0.988 353 V HN 0.371 nan 8.190 nan 0.000 0.432 354 F N 5.312 124.999 119.950 -0.438 0.000 2.569 354 F HA 0.720 5.246 4.527 -0.001 0.000 0.312 354 F C -0.777 174.893 175.800 -0.217 0.000 1.109 354 F CA -0.803 56.896 58.000 -0.503 0.000 0.919 354 F CB 1.655 39.907 39.000 -1.246 0.000 1.211 354 F HN 0.324 nan 8.300 nan 0.000 0.446 355 I N 4.755 124.898 120.570 -0.712 0.000 2.418 355 I HA 0.175 4.345 4.170 -0.002 0.000 0.287 355 I C -1.684 174.172 176.117 -0.436 0.000 1.008 355 I CA -0.649 60.455 61.300 -0.325 0.000 1.104 355 I CB 1.485 39.400 38.000 -0.141 0.000 1.264 355 I HN 0.587 nan 8.210 nan 0.000 0.438 356 W N 8.623 129.773 121.300 -0.250 0.000 2.278 356 W HA 0.375 5.034 4.660 -0.002 0.000 0.317 356 W C -0.405 176.071 176.519 -0.072 0.000 1.030 356 W CA -1.500 55.788 57.345 -0.096 0.000 1.334 356 W CB 0.907 30.490 29.460 0.205 0.000 1.215 356 W HN 0.326 nan 8.180 nan 0.000 0.405 357 K N 6.792 127.201 120.400 0.015 0.000 2.276 357 K HA 0.382 4.701 4.320 -0.002 0.000 0.285 357 K C -0.693 175.655 176.600 -0.419 0.000 1.062 357 K CA -0.300 55.721 56.287 -0.442 0.000 0.918 357 K CB 0.397 32.653 32.500 -0.407 0.000 1.055 357 K HN 0.546 nan 8.250 nan 0.000 0.477 358 I N 3.856 124.090 120.570 -0.560 0.000 2.371 358 I HA 0.117 4.286 4.170 -0.002 0.000 0.282 358 I C -0.176 175.796 176.117 -0.243 0.000 1.031 358 I CA -0.409 60.639 61.300 -0.419 0.000 1.180 358 I CB 1.671 39.359 38.000 -0.519 0.000 1.336 358 I HN 0.566 nan 8.210 nan 0.000 0.467 359 S N 3.463 119.072 115.700 -0.151 0.000 2.681 359 S HA 0.208 4.677 4.470 -0.002 0.000 0.270 359 S C 0.154 174.747 174.600 -0.011 0.000 1.209 359 S CA -0.418 57.736 58.200 -0.077 0.000 0.988 359 S CB 0.621 63.788 63.200 -0.056 0.000 1.006 359 S HN 0.727 nan 8.310 nan 0.000 0.558 360 D N -0.161 120.248 120.400 0.016 0.000 2.772 360 D HA -0.179 4.461 4.640 -0.002 0.000 0.233 360 D C 0.208 176.525 176.300 0.028 0.000 1.143 360 D CA 0.426 54.438 54.000 0.020 0.000 0.700 360 D CB -1.488 39.310 40.800 -0.002 0.000 1.076 360 D HN 0.450 nan 8.370 nan 0.000 0.430 361 F N 1.027 120.932 119.950 -0.075 0.000 2.043 361 F HA -0.282 4.244 4.527 -0.002 0.000 0.297 361 F C 2.297 178.069 175.800 -0.046 0.000 1.118 361 F CA 2.684 60.639 58.000 -0.076 0.000 1.202 361 F CB -0.593 38.364 39.000 -0.072 0.000 0.965 361 F HN 0.155 nan 8.300 nan 0.000 0.482 362 A N 0.468 123.234 122.820 -0.089 0.000 1.873 362 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 362 A C 2.422 179.883 177.584 -0.205 0.000 1.193 362 A CA 2.241 54.176 52.037 -0.170 0.000 0.629 362 A CB -1.071 17.927 19.000 -0.003 0.000 0.826 362 A HN 0.547 nan 8.150 nan 0.000 0.447 363 R N -0.166 120.259 120.500 -0.124 0.000 2.073 363 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 363 R C 2.118 178.337 176.300 -0.135 0.000 1.134 363 R CA 1.936 57.976 56.100 -0.101 0.000 0.952 363 R CB -0.269 29.998 30.300 -0.055 0.000 0.850 363 R HN 0.539 nan 8.270 nan 0.000 0.433 364 K N -0.202 120.099 120.400 -0.165 0.000 2.148 364 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 364 K C 2.307 178.767 176.600 -0.233 0.000 1.050 364 K CA 0.717 56.906 56.287 -0.162 0.000 0.942 364 K CB -0.128 32.289 32.500 -0.138 0.000 0.724 364 K HN 0.056 nan 8.250 nan 0.000 0.446 365 R N 1.500 121.751 120.500 -0.415 0.000 2.073 365 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 365 R C 2.234 178.394 176.300 -0.234 0.000 1.134 365 R CA 1.734 57.558 56.100 -0.461 0.000 0.952 365 R CB -0.195 29.604 30.300 -0.834 0.000 0.850 365 R HN 0.168 nan 8.270 nan 0.000 0.433 366 Q N 1.019 120.704 119.800 -0.192 0.000 2.119 366 Q HA -0.121 4.218 4.340 -0.002 0.000 0.201 366 Q C 1.577 177.532 176.000 -0.076 0.000 0.972 366 Q CA 1.879 57.617 55.803 -0.108 0.000 0.847 366 Q CB -0.010 28.676 28.738 -0.087 0.000 0.903 366 Q HN 0.444 nan 8.270 nan 0.000 0.433 367 E N -0.567 119.584 120.200 -0.081 0.000 2.150 367 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 367 E C 1.770 178.347 176.600 -0.039 0.000 0.985 367 E CA 0.796 57.165 56.400 -0.051 0.000 0.814 367 E CB -0.130 29.541 29.700 -0.049 0.000 0.752 367 E HN 0.489 nan 8.360 nan 0.000 0.466 368 A N 0.952 123.741 122.820 -0.053 0.000 1.897 368 A HA -0.083 4.236 4.320 -0.002 0.000 0.215 368 A C 2.495 180.079 177.584 0.001 0.000 1.181 368 A CA 0.748 52.774 52.037 -0.019 0.000 0.620 368 A CB -0.527 18.459 19.000 -0.023 0.000 0.821 368 A HN 0.094 nan 8.150 nan 0.000 0.443 369 V N 0.077 119.979 119.914 -0.020 0.000 2.332 369 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 369 V C 2.916 179.009 176.094 -0.001 0.000 1.055 369 V CA 1.972 64.268 62.300 -0.007 0.000 1.038 369 V CB -1.117 30.692 31.823 -0.023 0.000 0.651 369 V HN 0.584 nan 8.190 nan 0.000 0.450 370 A N -0.719 122.095 122.820 -0.010 0.000 2.209 370 A HA 0.288 4.607 4.320 -0.002 0.000 0.212 370 A C 2.100 179.686 177.584 0.004 0.000 1.158 370 A CA 1.214 53.249 52.037 -0.005 0.000 0.742 370 A CB -0.707 18.286 19.000 -0.011 0.000 0.790 370 A HN 1.259 nan 8.150 nan 0.000 0.472 371 G N -0.874 107.932 108.800 0.010 0.000 2.162 371 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.260 371 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.260 371 G C 1.077 175.985 174.900 0.014 0.000 0.976 371 G CA 0.885 45.998 45.100 0.021 0.000 0.655 371 G HN 0.577 nan 8.290 nan 0.000 0.533 372 R N -0.376 120.126 120.500 0.004 0.000 2.066 372 R HA 0.242 4.581 4.340 -0.002 0.000 0.232 372 R C 1.113 177.413 176.300 0.001 0.000 1.131 372 R CA 1.459 57.559 56.100 0.001 0.000 0.955 372 R CB 0.051 30.347 30.300 -0.006 0.000 0.851 372 R HN 0.502 nan 8.270 nan 0.000 0.432 373 I N 1.507 122.074 120.570 -0.006 0.000 2.714 373 I HA 0.154 4.323 4.170 -0.002 0.000 0.276 373 I C -1.827 174.274 176.117 -0.027 0.000 1.196 373 I CA -1.617 59.675 61.300 -0.013 0.000 1.068 373 I CB 2.185 40.175 38.000 -0.016 0.000 1.291 373 I HN -0.036 nan 8.210 nan 0.000 0.530 374 P HA -0.101 nan 4.420 nan 0.000 0.216 374 P C 0.528 177.727 177.300 -0.170 0.000 1.150 374 P CA 1.121 64.229 63.100 0.013 0.000 0.837 374 P CB 0.713 32.478 31.700 0.107 0.000 0.786 375 A N -0.860 121.759 122.820 -0.335 0.000 2.479 375 A HA 0.760 5.079 4.320 -0.002 0.000 0.296 375 A C -0.842 176.560 177.584 -0.303 0.000 1.121 375 A CA -0.767 50.888 52.037 -0.636 0.000 0.743 375 A CB 1.304 19.557 19.000 -1.244 0.000 1.323 375 A HN -0.031 nan 8.150 nan 0.000 0.415 376 I N 0.042 120.455 120.570 -0.260 0.000 2.686 376 I HA 0.439 4.608 4.170 -0.002 0.000 0.295 376 I C -1.486 174.654 176.117 0.039 0.000 1.114 376 I CA -0.228 61.087 61.300 0.025 0.000 1.038 376 I CB 2.153 40.253 38.000 0.167 0.000 1.238 376 I HN 0.557 nan 8.210 nan 0.000 0.420 377 F N 2.736 122.753 119.950 0.112 0.000 2.422 377 F HA 0.460 4.986 4.527 -0.002 0.000 0.333 377 F C 0.885 176.563 175.800 -0.203 0.000 1.095 377 F CA -0.368 57.604 58.000 -0.047 0.000 1.038 377 F CB 1.969 40.900 39.000 -0.115 0.000 1.156 377 F HN 0.457 nan 8.300 nan 0.000 0.483 378 S N 2.176 117.510 115.700 -0.611 0.000 2.693 378 S HA 0.674 5.143 4.470 -0.002 0.000 0.276 378 S C -2.737 171.560 174.600 -0.505 0.000 1.192 378 S CA -1.374 56.125 58.200 -1.167 0.000 0.994 378 S CB 1.238 63.209 63.200 -2.047 0.000 1.012 378 S HN 0.263 nan 8.310 nan 0.000 0.550 379 P HA 0.388 nan 4.420 nan 0.000 0.273 379 P C -0.867 176.188 177.300 -0.408 0.000 1.250 379 P CA -0.393 62.584 63.100 -0.206 0.000 0.793 379 P CB 0.230 31.948 31.700 0.029 0.000 1.011 380 A N 1.182 123.807 122.820 -0.325 0.000 2.322 380 A HA 0.667 4.986 4.320 -0.002 0.000 0.269 380 A C -0.475 176.832 177.584 -0.462 0.000 1.094 380 A CA -0.026 51.721 52.037 -0.484 0.000 0.807 380 A CB -0.471 18.253 19.000 -0.461 0.000 1.047 380 A HN 0.545 nan 8.150 nan 0.000 0.487 381 F N -1.147 118.326 119.950 -0.793 0.000 2.643 381 F HA 0.837 5.363 4.527 -0.001 0.000 0.314 381 F C -1.592 173.804 175.800 -0.674 0.000 1.096 381 F CA -1.467 56.190 58.000 -0.571 0.000 0.953 381 F CB 0.983 39.748 39.000 -0.392 0.000 1.345 381 F HN 0.467 nan 8.300 nan 0.000 0.468 382 Y N -0.748 119.493 120.300 -0.100 0.000 2.602 382 Y HA 0.473 5.022 4.550 -0.001 0.000 0.342 382 Y C 1.339 177.356 175.900 0.195 0.000 1.029 382 Y CA -0.665 57.423 58.100 -0.021 0.000 1.080 382 Y CB 1.829 40.300 38.460 0.019 0.000 1.284 382 Y HN 0.775 nan 8.280 nan 0.000 0.485 383 T N -2.962 111.827 114.554 0.392 0.000 2.985 383 T HA 0.164 4.514 4.350 -0.002 0.000 0.266 383 T C 0.437 175.318 174.700 0.302 0.000 1.076 383 T CA 0.955 63.272 62.100 0.361 0.000 1.135 383 T CB -0.259 68.853 68.868 0.406 0.000 0.890 383 T HN 0.607 nan 8.240 nan 0.000 0.480 384 S N -0.862 115.026 115.700 0.314 0.000 2.672 384 S HA 0.602 5.071 4.470 -0.002 0.000 0.271 384 S C 0.354 175.086 174.600 0.221 0.000 1.171 384 S CA -0.945 57.395 58.200 0.234 0.000 0.817 384 S CB 2.016 65.306 63.200 0.150 0.000 1.150 384 S HN 0.018 nan 8.310 nan 0.000 0.478 385 R N 0.100 120.594 120.500 -0.011 0.000 2.119 385 R HA -0.042 4.297 4.340 -0.002 0.000 0.246 385 R C 0.139 176.074 176.300 -0.609 0.000 1.146 385 R CA 2.091 57.903 56.100 -0.480 0.000 0.962 385 R CB -0.764 29.160 30.300 -0.626 0.000 0.863 385 R HN 0.766 nan 8.270 nan 0.000 0.442 386 Y N -1.307 118.985 120.300 -0.012 0.000 2.672 386 Y HA 0.464 5.013 4.550 -0.002 0.000 0.272 386 Y C 0.783 176.701 175.900 0.029 0.000 1.055 386 Y CA -0.240 57.856 58.100 -0.007 0.000 1.151 386 Y CB 0.651 39.089 38.460 -0.038 0.000 1.190 386 Y HN 0.106 nan 8.280 nan 0.000 0.574 387 G N -0.947 107.969 108.800 0.193 0.000 2.641 387 G HA2 0.245 4.204 3.960 -0.002 0.000 0.239 387 G HA3 0.245 4.204 3.960 -0.002 0.000 0.239 387 G C -0.977 174.015 174.900 0.154 0.000 1.402 387 G CA -0.579 44.579 45.100 0.097 0.000 1.046 387 G HN 0.136 nan 8.290 nan 0.000 0.565 388 Y N -0.053 120.389 120.300 0.236 0.000 2.480 388 Y HA 0.247 4.796 4.550 -0.002 0.000 0.338 388 Y C 1.006 176.954 175.900 0.080 0.000 1.220 388 Y CA 0.382 58.612 58.100 0.216 0.000 1.430 388 Y CB 0.694 39.322 38.460 0.280 0.000 1.311 388 Y HN 0.237 nan 8.280 nan 0.000 0.575 389 K N 4.013 124.477 120.400 0.107 0.000 2.213 389 K HA 0.620 4.940 4.320 -0.002 0.000 0.270 389 K C -1.272 175.023 176.600 -0.509 0.000 1.002 389 K CA -0.357 55.689 56.287 -0.403 0.000 0.868 389 K CB 0.509 32.873 32.500 -0.227 0.000 1.093 389 K HN 0.763 nan 8.250 nan 0.000 0.454 390 M N 3.064 122.130 119.600 -0.892 0.000 2.618 390 M HA 0.458 4.937 4.480 -0.002 0.000 0.281 390 M C -0.961 174.714 176.300 -1.041 0.000 1.267 390 M CA -0.920 53.779 55.300 -1.002 0.000 0.845 390 M CB 2.077 33.995 32.600 -1.137 0.000 1.732 390 M HN 0.890 nan 8.290 nan 0.000 0.461 391 C N -0.364 118.485 119.300 -0.751 0.000 3.332 391 C HA 0.883 5.342 4.460 -0.002 0.000 0.329 391 C C -1.600 173.231 174.990 -0.265 0.000 1.434 391 C CA -1.066 57.675 59.018 -0.461 0.000 1.314 391 C CB 0.914 28.438 27.740 -0.360 0.000 1.664 391 C HN 0.948 nan 8.230 nan 0.000 0.457 392 L N 1.125 122.223 121.223 -0.208 0.000 2.319 392 L HA 0.754 5.093 4.340 -0.002 0.000 0.267 392 L C -0.132 176.680 176.870 -0.097 0.000 1.011 392 L CA -0.619 54.184 54.840 -0.061 0.000 0.818 392 L CB 1.616 43.697 42.059 0.036 0.000 1.316 392 L HN 0.873 nan 8.230 nan 0.000 0.432 393 R N 2.067 122.586 120.500 0.031 0.000 2.502 393 R HA 0.633 4.973 4.340 -0.002 0.000 0.300 393 R C -1.749 174.658 176.300 0.178 0.000 0.984 393 R CA -0.423 55.588 56.100 -0.149 0.000 0.882 393 R CB 1.921 31.983 30.300 -0.396 0.000 1.180 393 R HN 0.684 nan 8.270 nan 0.000 0.444 394 I N 3.661 124.321 120.570 0.151 0.000 2.569 394 I HA 0.423 4.592 4.170 -0.002 0.000 0.296 394 I C -1.535 174.596 176.117 0.024 0.000 1.028 394 I CA -1.069 60.359 61.300 0.213 0.000 1.082 394 I CB 1.599 39.716 38.000 0.196 0.000 1.264 394 I HN 0.689 nan 8.210 nan 0.000 0.429 395 Y N 6.911 127.292 120.300 0.136 0.000 2.388 395 Y HA 0.339 4.888 4.550 -0.002 0.000 0.328 395 Y C 0.749 176.699 175.900 0.084 0.000 0.963 395 Y CA -0.645 57.516 58.100 0.102 0.000 1.240 395 Y CB 1.419 39.966 38.460 0.146 0.000 1.118 395 Y HN 0.469 nan 8.280 nan 0.000 0.484 396 L N 1.731 123.033 121.223 0.131 0.000 2.456 396 L HA -0.144 4.195 4.340 -0.002 0.000 0.224 396 L C 1.112 178.043 176.870 0.102 0.000 1.148 396 L CA 1.234 56.130 54.840 0.093 0.000 0.825 396 L CB -0.023 42.018 42.059 -0.029 0.000 0.937 396 L HN 0.589 nan 8.230 nan 0.000 0.450 397 N N -0.048 118.732 118.700 0.134 0.000 2.299 397 N HA 0.246 4.985 4.740 -0.002 0.000 0.246 397 N C 0.062 175.661 175.510 0.149 0.000 1.254 397 N CA 0.594 53.712 53.050 0.114 0.000 0.879 397 N CB 0.782 39.311 38.487 0.070 0.000 1.214 397 N HN 0.215 nan 8.380 nan 0.000 0.510 398 G N 0.686 109.611 108.800 0.207 0.000 2.730 398 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.686 398 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.686 398 G C -1.308 173.614 174.900 0.036 0.000 1.343 398 G CA -0.313 44.881 45.100 0.158 0.000 0.826 398 G HN 0.463 nan 8.290 nan 0.000 0.582 399 D N -0.750 119.586 120.400 -0.107 0.000 2.736 399 D HA 0.722 5.361 4.640 -0.002 0.000 0.223 399 D C 0.935 177.150 176.300 -0.141 0.000 1.231 399 D CA 1.704 55.504 54.000 -0.333 0.000 0.818 399 D CB 1.278 41.437 40.800 -1.067 0.000 1.587 399 D HN 2.092 nan 8.370 nan 0.000 0.463 400 G N 1.462 110.181 108.800 -0.135 0.000 2.583 400 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.292 400 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.292 400 G C 1.225 176.098 174.900 -0.044 0.000 1.203 400 G CA 1.302 46.359 45.100 -0.072 0.000 0.987 400 G HN 1.172 nan 8.290 nan 0.000 0.554 401 T N -1.130 113.401 114.554 -0.039 0.000 3.025 401 T HA 0.251 4.600 4.350 -0.002 0.000 0.270 401 T C 2.098 176.752 174.700 -0.077 0.000 1.126 401 T CA 1.758 63.826 62.100 -0.052 0.000 1.105 401 T CB -0.201 68.629 68.868 -0.063 0.000 0.884 401 T HN 1.785 nan 8.240 nan 0.000 0.522 402 G N 0.420 109.179 108.800 -0.068 0.000 3.126 402 G HA2 0.397 4.356 3.960 -0.002 0.000 0.224 402 G HA3 0.397 4.356 3.960 -0.002 0.000 0.224 402 G C 0.753 175.693 174.900 0.067 0.000 1.142 402 G CA -0.288 44.786 45.100 -0.043 0.000 0.759 402 G HN 0.868 nan 8.290 nan 0.000 0.550 403 R N 0.655 121.170 120.500 0.025 0.000 2.486 403 R HA 0.428 4.767 4.340 -0.002 0.000 0.303 403 R C 1.625 177.964 176.300 0.065 0.000 0.958 403 R CA 0.724 56.845 56.100 0.036 0.000 1.077 403 R CB -1.206 29.098 30.300 0.005 0.000 0.921 403 R HN 1.522 nan 8.270 nan 0.000 0.406 404 G N 0.924 109.770 108.800 0.077 0.000 2.184 404 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.264 404 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.264 404 G C 1.067 176.013 174.900 0.077 0.000 0.975 404 G CA 1.696 46.837 45.100 0.068 0.000 0.642 404 G HN 1.971 nan 8.290 nan 0.000 0.536 405 T N -4.667 109.964 114.554 0.128 0.000 2.966 405 T HA 0.383 4.732 4.350 -0.002 0.000 0.254 405 T C 0.613 175.357 174.700 0.073 0.000 0.961 405 T CA 0.737 62.915 62.100 0.130 0.000 0.915 405 T CB 0.569 69.578 68.868 0.235 0.000 1.186 405 T HN 0.617 nan 8.240 nan 0.000 0.505 406 H N -0.208 118.886 119.070 0.040 0.000 2.907 406 H HA 0.548 5.103 4.556 -0.001 0.000 0.361 406 H C -1.322 174.054 175.328 0.080 0.000 1.194 406 H CA -1.073 55.003 56.048 0.047 0.000 1.152 406 H CB 2.683 32.468 29.762 0.037 0.000 1.867 406 H HN 0.092 nan 8.280 nan 0.000 0.561 407 L N 1.482 122.844 121.223 0.231 0.000 2.265 407 L HA 0.303 4.642 4.340 -0.002 0.000 0.288 407 L C -0.623 176.390 176.870 0.238 0.000 1.058 407 L CA -0.213 54.759 54.840 0.219 0.000 0.809 407 L CB 0.621 42.800 42.059 0.200 0.000 1.179 407 L HN 0.401 nan 8.230 nan 0.000 0.429 408 S N 6.528 122.356 115.700 0.212 0.000 2.437 408 S HA 0.540 5.009 4.470 -0.002 0.000 0.305 408 S C -0.558 174.025 174.600 -0.029 0.000 1.109 408 S CA -0.533 57.700 58.200 0.056 0.000 1.099 408 S CB 1.396 64.677 63.200 0.133 0.000 1.004 408 S HN 0.576 nan 8.310 nan 0.000 0.475 409 L N 4.320 125.290 121.223 -0.421 0.000 2.356 409 L HA 0.655 4.994 4.340 -0.002 0.000 0.277 409 L C -1.783 174.716 176.870 -0.618 0.000 0.996 409 L CA -0.602 54.010 54.840 -0.380 0.000 0.822 409 L CB 0.901 42.583 42.059 -0.628 0.000 1.256 409 L HN 0.589 nan 8.230 nan 0.000 0.413 410 F N 3.263 123.270 119.950 0.095 0.000 2.593 410 F HA 0.445 4.972 4.527 -0.001 0.000 0.320 410 F C -0.418 175.504 175.800 0.204 0.000 1.060 410 F CA -0.686 57.395 58.000 0.134 0.000 0.940 410 F CB 1.803 40.857 39.000 0.091 0.000 1.268 410 F HN 0.214 nan 8.300 nan 0.000 0.475 411 F N 1.907 122.039 119.950 0.303 0.000 2.443 411 F HA 0.782 5.308 4.527 -0.002 0.000 0.335 411 F C -1.173 174.690 175.800 0.105 0.000 1.104 411 F CA -1.048 57.086 58.000 0.223 0.000 1.013 411 F CB 1.170 40.408 39.000 0.397 0.000 1.136 411 F HN 0.135 nan 8.300 nan 0.000 0.470 412 V N 6.501 125.981 119.914 -0.724 0.000 2.531 412 V HA 0.361 4.480 4.120 -0.002 0.000 0.301 412 V C -0.761 174.772 176.094 -0.936 0.000 1.034 412 V CA -0.973 60.955 62.300 -0.621 0.000 0.865 412 V CB 1.539 33.190 31.823 -0.285 0.000 0.995 412 V HN 0.603 nan 8.190 nan 0.000 0.424 413 V N 6.509 126.004 119.914 -0.697 0.000 2.432 413 V HA 0.419 4.538 4.120 -0.002 0.000 0.271 413 V C 0.271 176.166 176.094 -0.332 0.000 1.046 413 V CA 0.001 61.974 62.300 -0.544 0.000 0.945 413 V CB 1.157 32.791 31.823 -0.315 0.000 0.992 413 V HN 0.809 nan 8.190 nan 0.000 0.471 414 M N 3.802 123.228 119.600 -0.291 0.000 2.654 414 M HA 0.474 4.953 4.480 -0.002 0.000 0.310 414 M C 0.058 176.302 176.300 -0.094 0.000 1.211 414 M CA -0.724 54.448 55.300 -0.213 0.000 0.947 414 M CB 1.423 33.863 32.600 -0.268 0.000 1.647 414 M HN 0.409 nan 8.290 nan 0.000 0.481 415 K N 1.116 121.460 120.400 -0.094 0.000 2.378 415 K HA 0.289 4.609 4.320 -0.002 0.000 0.288 415 K C -0.278 176.336 176.600 0.024 0.000 1.057 415 K CA -0.125 56.136 56.287 -0.043 0.000 0.971 415 K CB 0.243 32.700 32.500 -0.072 0.000 0.975 415 K HN 0.824 nan 8.250 nan 0.000 0.475 416 G N 3.862 112.735 108.800 0.122 0.000 2.412 416 G HA2 0.235 4.194 3.960 -0.002 0.000 0.318 416 G HA3 0.235 4.194 3.960 -0.002 0.000 0.318 416 G C -1.569 173.430 174.900 0.164 0.000 1.146 416 G CA -1.363 43.846 45.100 0.181 0.000 0.882 416 G HN 0.550 nan 8.290 nan 0.000 0.501 417 P HA -0.055 nan 4.420 nan 0.000 0.228 417 P C 0.325 177.704 177.300 0.131 0.000 1.151 417 P CA 0.770 63.948 63.100 0.130 0.000 0.770 417 P CB 0.475 32.253 31.700 0.130 0.000 0.786 418 N N -0.243 118.556 118.700 0.166 0.000 2.238 418 N HA 0.025 4.764 4.740 -0.002 0.000 0.235 418 N C 0.487 176.096 175.510 0.165 0.000 1.209 418 N CA -0.178 52.957 53.050 0.142 0.000 0.879 418 N CB 0.234 38.813 38.487 0.155 0.000 1.136 418 N HN 0.007 nan 8.380 nan 0.000 0.517 419 D N 1.714 122.259 120.400 0.241 0.000 2.190 419 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 419 D C 1.845 178.396 176.300 0.417 0.000 0.992 419 D CA 0.697 54.960 54.000 0.439 0.000 0.854 419 D CB 0.110 41.155 40.800 0.409 0.000 0.936 419 D HN 0.283 nan 8.370 nan 0.000 0.462 420 A N 0.561 123.513 122.820 0.220 0.000 1.978 420 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 420 A C 2.227 179.901 177.584 0.149 0.000 1.170 420 A CA 0.837 52.976 52.037 0.170 0.000 0.636 420 A CB -0.574 18.480 19.000 0.090 0.000 0.810 420 A HN 0.263 nan 8.150 nan 0.000 0.448 421 L N -0.852 120.432 121.223 0.103 0.000 2.558 421 L HA 0.129 4.468 4.340 -0.002 0.000 0.225 421 L C -0.341 176.521 176.870 -0.013 0.000 1.128 421 L CA -0.369 54.490 54.840 0.033 0.000 0.868 421 L CB -0.268 41.787 42.059 -0.007 0.000 1.006 421 L HN 0.193 nan 8.230 nan 0.000 0.454 422 L N 0.017 121.236 121.223 -0.007 0.000 2.352 422 L HA 0.501 4.840 4.340 -0.002 0.000 0.269 422 L C 0.784 177.479 176.870 -0.293 0.000 1.034 422 L CA -0.103 54.579 54.840 -0.263 0.000 0.806 422 L CB 0.685 42.383 42.059 -0.603 0.000 1.244 422 L HN -0.033 nan 8.230 nan 0.000 0.447 423 R N 0.712 121.007 120.500 -0.341 0.000 2.390 423 R HA 0.528 4.867 4.340 -0.002 0.000 0.291 423 R C -1.378 174.670 176.300 -0.419 0.000 1.070 423 R CA -0.311 55.663 56.100 -0.209 0.000 1.014 423 R CB -0.160 30.086 30.300 -0.090 0.000 1.007 423 R HN 0.638 nan 8.270 nan 0.000 0.466 424 W N 2.107 123.518 121.300 0.185 0.000 2.844 424 W HA 0.573 5.232 4.660 -0.001 0.000 0.340 424 W C -1.576 175.026 176.519 0.138 0.000 1.093 424 W CA -1.819 55.646 57.345 0.200 0.000 1.212 424 W CB 1.607 31.180 29.460 0.188 0.000 1.422 424 W HN 0.656 nan 8.180 nan 0.000 0.515 425 P HA 0.146 nan 4.420 nan 0.000 0.274 425 P C -0.827 176.680 177.300 0.344 0.000 1.246 425 P CA -0.345 63.065 63.100 0.516 0.000 0.795 425 P CB 0.810 32.747 31.700 0.396 0.000 1.006 426 F N 1.970 122.101 119.950 0.302 0.000 2.608 426 F HA 0.035 4.561 4.527 -0.002 0.000 0.380 426 F C 0.887 176.617 175.800 -0.116 0.000 1.083 426 F CA 0.539 58.477 58.000 -0.103 0.000 1.266 426 F CB 0.144 39.215 39.000 0.117 0.000 1.076 426 F HN 0.328 nan 8.300 nan 0.000 0.574 427 N N 3.427 121.668 118.700 -0.765 0.000 2.475 427 N HA 0.080 4.819 4.740 -0.002 0.000 0.272 427 N C -1.567 173.574 175.510 -0.615 0.000 1.482 427 N CA -0.283 52.455 53.050 -0.519 0.000 0.863 427 N CB 0.132 38.459 38.487 -0.267 0.000 1.400 427 N HN 0.480 nan 8.380 nan 0.000 0.489 428 Q N 0.558 119.742 119.800 -1.025 0.000 2.256 428 Q HA 0.211 4.550 4.340 -0.002 0.000 0.257 428 Q C -0.294 175.495 176.000 -0.352 0.000 0.936 428 Q CA -0.389 55.041 55.803 -0.622 0.000 0.903 428 Q CB 1.937 30.287 28.738 -0.647 0.000 1.263 428 Q HN 0.233 nan 8.270 nan 0.000 0.440 429 K N 1.169 121.415 120.400 -0.256 0.000 2.436 429 K HA 0.225 4.544 4.320 -0.002 0.000 0.275 429 K C -0.871 175.528 176.600 -0.335 0.000 0.999 429 K CA -0.080 56.054 56.287 -0.255 0.000 0.980 429 K CB 0.527 32.920 32.500 -0.177 0.000 0.919 429 K HN 0.327 nan 8.250 nan 0.000 0.484 430 V N 3.443 122.997 119.914 -0.600 0.000 2.540 430 V HA 0.258 4.378 4.120 -0.002 0.000 0.302 430 V C -0.573 175.160 176.094 -0.601 0.000 1.035 430 V CA -0.793 61.072 62.300 -0.726 0.000 0.873 430 V CB 2.023 33.043 31.823 -1.338 0.000 0.992 430 V HN 0.867 nan 8.190 nan 0.000 0.428 431 T N 6.425 120.796 114.554 -0.305 0.000 2.807 431 T HA 0.709 5.058 4.350 -0.002 0.000 0.279 431 T C -0.548 174.110 174.700 -0.069 0.000 0.993 431 T CA -0.318 61.691 62.100 -0.151 0.000 0.970 431 T CB 0.975 69.803 68.868 -0.067 0.000 0.950 431 T HN 0.359 nan 8.240 nan 0.000 0.441 432 L N 3.981 125.208 121.223 0.006 0.000 2.365 432 L HA 0.720 5.059 4.340 -0.002 0.000 0.273 432 L C -0.418 176.601 176.870 0.249 0.000 1.000 432 L CA -0.811 54.053 54.840 0.040 0.000 0.819 432 L CB 1.732 43.707 42.059 -0.140 0.000 1.284 432 L HN 0.453 nan 8.230 nan 0.000 0.418 433 M N 3.886 123.651 119.600 0.274 0.000 2.531 433 M HA 0.456 4.935 4.480 -0.002 0.000 0.286 433 M C -1.500 175.040 176.300 0.401 0.000 1.232 433 M CA -0.709 54.830 55.300 0.398 0.000 0.877 433 M CB 3.127 35.819 32.600 0.153 0.000 1.726 433 M HN 0.304 nan 8.290 nan 0.000 0.463 434 L N 3.279 124.726 121.223 0.373 0.000 2.287 434 L HA 0.601 4.940 4.340 -0.002 0.000 0.287 434 L C -1.473 175.553 176.870 0.260 0.000 1.022 434 L CA -0.259 54.740 54.840 0.265 0.000 0.814 434 L CB 0.959 43.061 42.059 0.072 0.000 1.217 434 L HN 0.645 nan 8.230 nan 0.000 0.420 435 L N 3.928 125.308 121.223 0.263 0.000 2.331 435 L HA 0.299 4.639 4.340 -0.002 0.000 0.278 435 L C -0.121 177.048 176.870 0.498 0.000 1.106 435 L CA -0.490 54.526 54.840 0.294 0.000 0.824 435 L CB 0.837 42.930 42.059 0.056 0.000 1.142 435 L HN 0.622 nan 8.230 nan 0.000 0.443 436 D N 2.635 123.432 120.400 0.662 0.000 2.325 436 D HA 0.045 4.684 4.640 -0.002 0.000 0.251 436 D C 0.429 176.753 176.300 0.040 0.000 1.196 436 D CA 0.004 54.043 54.000 0.066 0.000 0.866 436 D CB 1.076 41.727 40.800 -0.247 0.000 1.101 436 D HN 0.438 nan 8.370 nan 0.000 0.476 437 Q N 2.698 122.472 119.800 -0.043 0.000 2.387 437 Q HA 0.051 4.390 4.340 -0.002 0.000 0.211 437 Q C -0.007 175.943 176.000 -0.084 0.000 0.952 437 Q CA 0.221 55.997 55.803 -0.044 0.000 0.957 437 Q CB 0.127 28.858 28.738 -0.011 0.000 1.002 437 Q HN 0.397 nan 8.270 nan 0.000 0.502 438 N N 0.100 118.725 118.700 -0.126 0.000 2.160 438 N HA -0.006 4.734 4.740 -0.002 0.000 0.226 438 N C -0.309 175.116 175.510 -0.142 0.000 1.256 438 N CA -0.093 52.878 53.050 -0.131 0.000 0.890 438 N CB 0.510 38.899 38.487 -0.163 0.000 1.116 438 N HN 0.084 nan 8.380 nan 0.000 0.517 439 N N 0.453 119.068 118.700 -0.142 0.000 2.686 439 N HA -0.313 4.426 4.740 -0.002 0.000 0.249 439 N C 0.872 176.204 175.510 -0.295 0.000 1.082 439 N CA 1.179 54.111 53.050 -0.198 0.000 0.725 439 N CB -0.484 37.984 38.487 -0.032 0.000 1.009 439 N HN 0.552 nan 8.380 nan 0.000 0.545 440 R N -0.585 119.731 120.500 -0.306 0.000 2.128 440 R HA 0.343 4.682 4.340 -0.002 0.000 0.211 440 R C 1.309 177.459 176.300 -0.251 0.000 1.067 440 R CA 1.825 57.787 56.100 -0.230 0.000 1.010 440 R CB -0.448 29.746 30.300 -0.176 0.000 0.922 440 R HN 0.728 nan 8.270 nan 0.000 0.457 441 E N 1.734 121.742 120.200 -0.321 0.000 2.551 441 E HA 0.445 4.794 4.350 -0.002 0.000 0.321 441 E C -1.437 175.112 176.600 -0.084 0.000 0.975 441 E CA -0.747 55.540 56.400 -0.188 0.000 0.784 441 E CB -0.280 29.378 29.700 -0.070 0.000 1.493 441 E HN 0.578 nan 8.360 nan 0.000 0.385 442 H N 0.059 119.188 119.070 0.099 0.000 2.562 442 H HA 0.497 5.052 4.556 -0.002 0.000 0.352 442 H C 0.422 175.801 175.328 0.085 0.000 1.125 442 H CA -0.730 55.411 56.048 0.154 0.000 1.379 442 H CB 1.794 31.615 29.762 0.098 0.000 1.464 442 H HN 0.366 nan 8.280 nan 0.000 0.563 443 V N 4.605 124.603 119.914 0.140 0.000 2.461 443 V HA 0.218 4.337 4.120 -0.002 0.000 0.275 443 V C 0.617 176.671 176.094 -0.066 0.000 1.047 443 V CA -0.190 62.019 62.300 -0.151 0.000 0.955 443 V CB 0.782 32.283 31.823 -0.537 0.000 0.988 443 V HN 0.569 nan 8.190 nan 0.000 0.471 444 I N 3.640 124.186 120.570 -0.040 0.000 2.802 444 I HA 0.704 4.873 4.170 -0.002 0.000 0.298 444 I C -1.800 174.403 176.117 0.142 0.000 1.176 444 I CA -0.271 61.100 61.300 0.120 0.000 1.025 444 I CB 2.463 40.530 38.000 0.112 0.000 1.243 444 I HN 0.678 nan 8.210 nan 0.000 0.424 445 D N 4.611 125.172 120.400 0.269 0.000 2.609 445 D HA 0.838 5.477 4.640 -0.002 0.000 0.239 445 D C -1.829 174.568 176.300 0.161 0.000 1.229 445 D CA -0.164 53.976 54.000 0.234 0.000 0.808 445 D CB 2.624 43.643 40.800 0.366 0.000 1.448 445 D HN 0.845 nan 8.370 nan 0.000 0.433 446 A N 0.826 123.718 122.820 0.119 0.000 2.574 446 A HA 0.754 5.073 4.320 -0.002 0.000 0.297 446 A C -1.744 175.894 177.584 0.090 0.000 1.062 446 A CA -0.751 51.285 52.037 -0.001 0.000 0.686 446 A CB 0.977 19.954 19.000 -0.038 0.000 1.285 446 A HN 0.587 nan 8.150 nan 0.000 0.403 447 F N -0.817 119.127 119.950 -0.010 0.000 2.631 447 F HA 0.823 5.350 4.527 -0.001 0.000 0.308 447 F C -0.627 175.136 175.800 -0.061 0.000 1.097 447 F CA -1.054 56.938 58.000 -0.013 0.000 0.952 447 F CB 1.493 40.508 39.000 0.025 0.000 1.307 447 F HN 0.529 nan 8.300 nan 0.000 0.450 448 R N 2.302 122.935 120.500 0.222 0.000 2.255 448 R HA 0.473 4.812 4.340 -0.002 0.000 0.326 448 R C -2.655 173.701 176.300 0.095 0.000 0.986 448 R CA -1.658 54.479 56.100 0.062 0.000 0.847 448 R CB 1.320 31.616 30.300 -0.007 0.000 1.111 448 R HN 0.415 nan 8.270 nan 0.000 0.452 449 P HA -0.154 nan 4.420 nan 0.000 0.263 449 P C -0.677 176.413 177.300 -0.350 0.000 1.175 449 P CA 0.315 63.049 63.100 -0.611 0.000 0.761 449 P CB 0.452 31.418 31.700 -1.223 0.000 0.794 450 D N 3.334 123.648 120.400 -0.143 0.000 2.402 450 D HA -0.003 4.636 4.640 -0.002 0.000 0.235 450 D C 1.148 177.531 176.300 0.139 0.000 1.226 450 D CA -0.034 54.005 54.000 0.064 0.000 0.918 450 D CB 0.506 41.404 40.800 0.163 0.000 1.043 450 D HN -0.042 nan 8.370 nan 0.000 0.506 451 V N 3.502 123.450 119.914 0.057 0.000 2.636 451 V HA -0.275 3.844 4.120 -0.002 0.000 0.258 451 V C 2.378 178.575 176.094 0.172 0.000 1.092 451 V CA 2.437 64.807 62.300 0.116 0.000 1.110 451 V CB -0.875 30.983 31.823 0.058 0.000 0.685 451 V HN 0.747 nan 8.190 nan 0.000 0.481 452 T N -3.833 110.808 114.554 0.146 0.000 3.129 452 T HA 0.078 4.427 4.350 -0.002 0.000 0.251 452 T C 0.949 175.734 174.700 0.142 0.000 1.117 452 T CA 0.646 62.821 62.100 0.124 0.000 1.034 452 T CB 0.101 69.019 68.868 0.084 0.000 0.968 452 T HN 0.337 nan 8.240 nan 0.000 0.526 453 S N 0.703 116.534 115.700 0.219 0.000 2.584 453 S HA 0.349 4.818 4.470 -0.002 0.000 0.273 453 S C 1.476 176.157 174.600 0.135 0.000 1.311 453 S CA -0.238 58.076 58.200 0.189 0.000 1.034 453 S CB 1.199 64.568 63.200 0.281 0.000 0.939 453 S HN 0.346 nan 8.310 nan 0.000 0.513 454 S N 3.085 118.800 115.700 0.025 0.000 2.447 454 S HA -0.056 4.413 4.470 -0.002 0.000 0.233 454 S C 1.812 176.343 174.600 -0.115 0.000 1.006 454 S CA 1.508 59.692 58.200 -0.027 0.000 0.957 454 S CB -0.457 62.714 63.200 -0.049 0.000 0.773 454 S HN 0.732 nan 8.310 nan 0.000 0.507 455 S N 0.381 115.926 115.700 -0.259 0.000 2.447 455 S HA 0.076 4.545 4.470 -0.002 0.000 0.233 455 S C 0.549 174.713 174.600 -0.726 0.000 1.006 455 S CA 0.849 58.698 58.200 -0.586 0.000 0.957 455 S CB -0.268 62.378 63.200 -0.924 0.000 0.773 455 S HN 0.692 nan 8.310 nan 0.000 0.507 456 F N 0.733 120.770 119.950 0.145 0.000 2.688 456 F HA 0.365 4.891 4.527 -0.001 0.000 0.310 456 F C 0.854 176.858 175.800 0.340 0.000 1.098 456 F CA -0.658 57.506 58.000 0.272 0.000 1.228 456 F CB 0.048 39.254 39.000 0.343 0.000 1.042 456 F HN -0.057 nan 8.300 nan 0.000 0.557 457 Q N 0.996 120.952 119.800 0.261 0.000 2.396 457 Q HA 0.181 4.520 4.340 -0.002 0.000 0.221 457 Q C 0.457 176.406 176.000 -0.084 0.000 1.025 457 Q CA -0.544 55.367 55.803 0.180 0.000 0.946 457 Q CB 0.728 29.497 28.738 0.053 0.000 1.224 457 Q HN 0.260 nan 8.270 nan 0.000 0.539 458 R N 1.465 121.713 120.500 -0.420 0.000 2.484 458 R HA 0.098 4.437 4.340 -0.002 0.000 0.293 458 R C -2.115 173.781 176.300 -0.673 0.000 1.023 458 R CA -1.092 54.234 56.100 -1.289 0.000 1.037 458 R CB -0.110 29.401 30.300 -1.315 0.000 0.951 458 R HN 0.246 nan 8.270 nan 0.000 0.418 459 P HA -0.072 nan 4.420 nan 0.000 0.265 459 P C -0.250 176.900 177.300 -0.249 0.000 1.193 459 P CA -0.077 62.828 63.100 -0.325 0.000 0.765 459 P CB 0.998 32.549 31.700 -0.249 0.000 0.823 460 V N 2.461 122.267 119.914 -0.181 0.000 3.212 460 V HA 0.069 4.188 4.120 -0.002 0.000 0.244 460 V C 0.806 176.832 176.094 -0.113 0.000 1.151 460 V CA 1.050 63.268 62.300 -0.136 0.000 1.119 460 V CB -0.466 31.290 31.823 -0.112 0.000 0.838 460 V HN 0.511 nan 8.190 nan 0.000 0.470 461 N N 0.250 118.878 118.700 -0.119 0.000 2.530 461 N HA 0.167 4.906 4.740 -0.002 0.000 0.283 461 N C 0.470 175.907 175.510 -0.121 0.000 1.238 461 N CA -0.408 52.577 53.050 -0.109 0.000 0.971 461 N CB 0.876 39.300 38.487 -0.106 0.000 1.195 461 N HN -0.059 nan 8.380 nan 0.000 0.583 462 D N 0.059 120.386 120.400 -0.121 0.000 2.182 462 D HA -0.045 4.594 4.640 -0.002 0.000 0.201 462 D C -0.266 175.936 176.300 -0.163 0.000 0.986 462 D CA 1.635 55.553 54.000 -0.135 0.000 0.847 462 D CB 0.314 41.026 40.800 -0.148 0.000 0.942 462 D HN 0.363 nan 8.370 nan 0.000 0.467 463 M N -0.146 119.354 119.600 -0.167 0.000 2.446 463 M HA 0.270 4.749 4.480 -0.002 0.000 0.294 463 M C -0.646 175.558 176.300 -0.161 0.000 1.158 463 M CA -0.933 54.260 55.300 -0.179 0.000 0.899 463 M CB 2.294 34.785 32.600 -0.183 0.000 1.687 463 M HN -0.329 nan 8.290 nan 0.000 0.455 464 N N 1.215 119.805 118.700 -0.184 0.000 2.408 464 N HA 0.487 5.226 4.740 -0.002 0.000 0.260 464 N C -0.556 174.848 175.510 -0.176 0.000 1.242 464 N CA -0.312 52.628 53.050 -0.184 0.000 0.959 464 N CB 0.702 39.057 38.487 -0.221 0.000 1.201 464 N HN 0.578 nan 8.380 nan 0.000 0.511 465 I N 1.212 121.677 120.570 -0.175 0.000 2.683 465 I HA -0.020 4.149 4.170 -0.002 0.000 0.286 465 I C 1.031 177.032 176.117 -0.194 0.000 1.175 465 I CA -0.184 61.018 61.300 -0.163 0.000 1.429 465 I CB 0.197 38.105 38.000 -0.153 0.000 1.371 465 I HN 0.453 nan 8.210 nan 0.000 0.569 466 A N 5.450 128.173 122.820 -0.161 0.000 2.448 466 A HA 0.420 4.739 4.320 -0.002 0.000 0.239 466 A C 0.207 177.736 177.584 -0.093 0.000 1.080 466 A CA 0.050 52.011 52.037 -0.125 0.000 0.779 466 A CB 0.588 19.498 19.000 -0.149 0.000 1.026 466 A HN 0.698 nan 8.150 nan 0.000 0.499 467 S N -0.392 115.367 115.700 0.098 0.000 2.533 467 S HA 0.747 5.216 4.470 -0.002 0.000 0.271 467 S C -0.091 174.686 174.600 0.295 0.000 1.143 467 S CA 0.696 58.978 58.200 0.137 0.000 0.891 467 S CB 1.164 64.322 63.200 -0.071 0.000 1.105 467 S HN 2.489 nan 8.310 nan 0.000 0.468 468 G N 1.600 110.501 108.800 0.169 0.000 2.419 468 G HA2 0.179 4.138 3.960 -0.002 0.000 0.061 468 G HA3 0.179 4.138 3.960 -0.002 0.000 0.061 468 G C -1.295 173.539 174.900 -0.111 0.000 0.907 468 G CA 0.357 45.474 45.100 0.029 0.000 1.174 468 G HN 1.288 nan 8.290 nan 0.000 0.468 469 C N 2.373 121.444 119.300 -0.382 0.000 2.409 469 C HA 0.535 4.994 4.460 -0.002 0.000 0.297 469 C C -1.346 173.388 174.990 -0.425 0.000 1.083 469 C CA -0.760 58.105 59.018 -0.254 0.000 1.515 469 C CB 1.177 28.918 27.740 0.001 0.000 1.869 469 C HN 0.474 nan 8.230 nan 0.000 0.413 470 P HA -0.038 nan 4.420 nan 0.000 0.218 470 P C 0.514 177.751 177.300 -0.105 0.000 1.149 470 P CA 1.251 64.284 63.100 -0.112 0.000 0.817 470 P CB 0.197 31.911 31.700 0.023 0.000 0.785 471 L N -2.562 118.595 121.223 -0.109 0.000 3.141 471 L HA 0.272 4.611 4.340 -0.002 0.000 0.263 471 L C 1.126 178.047 176.870 0.086 0.000 1.312 471 L CA -0.436 54.287 54.840 -0.195 0.000 1.012 471 L CB -0.386 41.459 42.059 -0.358 0.000 1.408 471 L HN -0.122 nan 8.230 nan 0.000 0.559 472 F N 0.914 120.843 119.950 -0.035 0.000 2.095 472 F HA -0.159 4.367 4.527 -0.002 0.000 0.298 472 F C 0.929 176.752 175.800 0.038 0.000 1.104 472 F CA 0.635 58.630 58.000 -0.009 0.000 1.232 472 F CB 0.215 39.187 39.000 -0.047 0.000 0.987 472 F HN 0.303 nan 8.300 nan 0.000 0.475 473 C N 0.949 120.298 119.300 0.081 0.000 2.871 473 C HA 0.434 4.893 4.460 -0.002 0.000 0.378 473 C C -2.731 172.227 174.990 -0.053 0.000 1.052 473 C CA -1.673 57.285 59.018 -0.101 0.000 1.250 473 C CB 0.889 28.467 27.740 -0.270 0.000 1.689 473 C HN 0.039 nan 8.230 nan 0.000 0.506 474 P HA 0.076 nan 4.420 nan 0.000 0.267 474 P C 0.801 177.966 177.300 -0.226 0.000 1.205 474 P CA 0.230 63.028 63.100 -0.504 0.000 0.765 474 P CB 0.736 32.195 31.700 -0.402 0.000 0.828 475 V N 2.671 122.482 119.914 -0.171 0.000 2.453 475 V HA -0.291 3.828 4.120 -0.002 0.000 0.252 475 V C 2.178 178.262 176.094 -0.017 0.000 1.068 475 V CA 2.746 65.025 62.300 -0.035 0.000 1.070 475 V CB -1.327 30.494 31.823 -0.003 0.000 0.664 475 V HN 0.698 nan 8.190 nan 0.000 0.461 476 S N -0.041 115.625 115.700 -0.057 0.000 2.357 476 S HA -0.238 4.231 4.470 -0.002 0.000 0.221 476 S C 2.002 176.601 174.600 -0.002 0.000 1.031 476 S CA 1.419 59.606 58.200 -0.022 0.000 0.982 476 S CB -0.399 62.779 63.200 -0.036 0.000 0.853 476 S HN 0.610 nan 8.310 nan 0.000 0.458 477 K N 1.257 121.638 120.400 -0.032 0.000 2.044 477 K HA -0.200 4.119 4.320 -0.002 0.000 0.210 477 K C 1.660 178.321 176.600 0.102 0.000 1.049 477 K CA 1.857 58.152 56.287 0.013 0.000 0.927 477 K CB -0.400 32.066 32.500 -0.057 0.000 0.713 477 K HN 0.716 nan 8.250 nan 0.000 0.443 478 M N -1.574 118.037 119.600 0.018 0.000 2.317 478 M HA 0.371 4.850 4.480 -0.002 0.000 0.213 478 M C 1.481 177.841 176.300 0.100 0.000 0.765 478 M CA 0.935 56.296 55.300 0.101 0.000 1.874 478 M CB -0.800 31.729 32.600 -0.119 0.000 1.113 478 M HN 0.136 nan 8.290 nan 0.000 0.906 479 E N 0.174 120.432 120.200 0.097 0.000 3.729 479 E HA -0.393 3.956 4.350 -0.002 0.000 0.365 479 E C 2.062 178.760 176.600 0.163 0.000 1.394 479 E CA 4.423 60.967 56.400 0.240 0.000 1.734 479 E CB -2.492 27.387 29.700 0.298 0.000 1.570 479 E HN 1.419 nan 8.360 nan 0.000 0.306 480 A N -0.032 122.859 122.820 0.117 0.000 1.913 480 A HA -0.005 4.314 4.320 -0.002 0.000 0.236 480 A C 2.362 179.986 177.584 0.066 0.000 1.760 480 A CA 5.066 57.149 52.037 0.078 0.000 0.740 480 A CB -1.150 17.881 19.000 0.050 0.000 0.847 480 A HN 2.300 nan 8.150 nan 0.000 0.508 481 K N -4.026 116.409 120.400 0.057 0.000 2.009 481 K HA 0.448 4.767 4.320 -0.002 0.000 0.308 481 K C 0.423 177.033 176.600 0.016 0.000 1.515 481 K CA 0.868 57.172 56.287 0.029 0.000 0.759 481 K CB -0.684 31.825 32.500 0.015 0.000 3.345 481 K HN 1.061 nan 8.250 nan 0.000 1.101 482 N N -0.798 117.895 118.700 -0.011 0.000 4.307 482 N HA -0.164 4.575 4.740 -0.002 0.000 0.264 482 N C 0.472 175.891 175.510 -0.152 0.000 0.892 482 N CA 1.627 54.635 53.050 -0.071 0.000 0.997 482 N CB -1.172 37.315 38.487 -0.001 0.000 0.808 482 N HN 0.686 nan 8.380 nan 0.000 0.600 483 S N -1.418 114.076 115.700 -0.343 0.000 2.557 483 S HA 0.223 4.692 4.470 -0.002 0.000 0.223 483 S C 0.529 174.906 174.600 -0.373 0.000 0.969 483 S CA -0.240 57.757 58.200 -0.340 0.000 0.927 483 S CB -0.097 62.888 63.200 -0.357 0.000 0.806 483 S HN 0.428 nan 8.310 nan 0.000 0.489 484 Y N 1.233 121.499 120.300 -0.056 0.000 2.269 484 Y HA 0.164 4.714 4.550 -0.001 0.000 0.294 484 Y C 1.059 176.882 175.900 -0.128 0.000 1.120 484 Y CA 0.049 58.110 58.100 -0.066 0.000 1.159 484 Y CB -0.258 38.150 38.460 -0.088 0.000 1.024 484 Y HN 0.009 nan 8.280 nan 0.000 0.532 485 V N 2.203 122.079 119.914 -0.063 0.000 2.383 485 V HA 0.409 4.528 4.120 -0.002 0.000 0.275 485 V C -0.207 175.838 176.094 -0.082 0.000 1.036 485 V CA -0.788 61.393 62.300 -0.198 0.000 0.889 485 V CB 1.194 32.819 31.823 -0.330 0.000 0.985 485 V HN 0.124 nan 8.190 nan 0.000 0.459 486 R N 3.380 123.855 120.500 -0.042 0.000 2.564 486 R HA 0.334 4.673 4.340 -0.002 0.000 0.284 486 R C -0.855 175.457 176.300 0.020 0.000 1.031 486 R CA -0.502 55.599 56.100 0.000 0.000 0.904 486 R CB 1.284 31.597 30.300 0.021 0.000 1.199 486 R HN 0.796 nan 8.270 nan 0.000 0.443 487 D N 3.154 123.567 120.400 0.021 0.000 2.708 487 D HA -0.216 4.423 4.640 -0.002 0.000 0.236 487 D C -0.561 175.756 176.300 0.028 0.000 1.146 487 D CA 1.900 55.917 54.000 0.028 0.000 0.662 487 D CB -0.660 40.161 40.800 0.035 0.000 1.059 487 D HN 0.922 nan 8.370 nan 0.000 0.428 488 D N -1.696 118.726 120.400 0.037 0.000 2.723 488 D HA -0.189 4.450 4.640 -0.002 0.000 0.236 488 D C -0.596 175.732 176.300 0.047 0.000 1.138 488 D CA 1.447 55.493 54.000 0.077 0.000 0.676 488 D CB -0.814 40.032 40.800 0.077 0.000 1.069 488 D HN 0.699 nan 8.370 nan 0.000 0.430 489 A N -0.144 122.649 122.820 -0.045 0.000 2.574 489 A HA 0.738 5.057 4.320 -0.002 0.000 0.297 489 A C -0.316 177.117 177.584 -0.251 0.000 1.062 489 A CA -0.514 51.428 52.037 -0.157 0.000 0.686 489 A CB 1.264 20.142 19.000 -0.202 0.000 1.285 489 A HN 0.614 nan 8.150 nan 0.000 0.403 490 I N -2.298 118.052 120.570 -0.368 0.000 3.002 490 I HA 0.934 5.103 4.170 -0.002 0.000 0.310 490 I C -1.563 174.318 176.117 -0.393 0.000 1.087 490 I CA -1.132 60.008 61.300 -0.267 0.000 1.017 490 I CB 2.182 40.001 38.000 -0.302 0.000 1.226 490 I HN 0.414 nan 8.210 nan 0.000 0.443 491 F N 3.907 123.819 119.950 -0.063 0.000 2.518 491 F HA 0.589 5.115 4.527 -0.002 0.000 0.323 491 F C -0.337 175.468 175.800 0.008 0.000 1.129 491 F CA -0.702 57.275 58.000 -0.038 0.000 0.920 491 F CB 1.867 40.852 39.000 -0.025 0.000 1.160 491 F HN 0.167 nan 8.300 nan 0.000 0.440 492 I N 3.144 123.825 120.570 0.186 0.000 2.412 492 I HA 0.394 4.563 4.170 -0.002 0.000 0.296 492 I C -0.382 175.876 176.117 0.236 0.000 0.987 492 I CA -0.825 60.610 61.300 0.224 0.000 1.180 492 I CB 1.837 40.007 38.000 0.283 0.000 1.340 492 I HN 0.578 nan 8.210 nan 0.000 0.455 493 K N 4.380 124.883 120.400 0.171 0.000 2.378 493 K HA 0.816 5.135 4.320 -0.002 0.000 0.252 493 K C -1.380 175.274 176.600 0.091 0.000 0.931 493 K CA -0.512 55.833 56.287 0.096 0.000 0.794 493 K CB 2.335 34.844 32.500 0.015 0.000 1.181 493 K HN 0.752 nan 8.250 nan 0.000 0.425 494 A N 4.837 127.690 122.820 0.054 0.000 2.355 494 A HA 0.686 5.006 4.320 -0.002 0.000 0.317 494 A C -1.013 176.574 177.584 0.005 0.000 1.094 494 A CA -0.833 51.233 52.037 0.048 0.000 0.764 494 A CB 0.616 19.678 19.000 0.105 0.000 1.230 494 A HN 0.718 nan 8.150 nan 0.000 0.448 495 I N 2.880 123.462 120.570 0.019 0.000 2.468 495 I HA 0.263 4.432 4.170 -0.002 0.000 0.284 495 I C -0.891 175.239 176.117 0.022 0.000 1.038 495 I CA -0.726 60.588 61.300 0.024 0.000 1.083 495 I CB 1.976 39.975 38.000 -0.002 0.000 1.223 495 I HN 0.293 nan 8.210 nan 0.000 0.443 496 V N 5.091 125.074 119.914 0.115 0.000 2.348 496 V HA 0.116 4.235 4.120 -0.002 0.000 0.270 496 V C 0.414 176.543 176.094 0.058 0.000 1.037 496 V CA -0.488 61.873 62.300 0.101 0.000 0.872 496 V CB 1.213 33.214 31.823 0.296 0.000 1.002 496 V HN 0.676 nan 8.190 nan 0.000 0.464 497 D N 4.357 124.741 120.400 -0.027 0.000 2.493 497 D HA 0.020 4.659 4.640 -0.002 0.000 0.240 497 D C 0.656 176.944 176.300 -0.020 0.000 1.142 497 D CA 0.168 54.148 54.000 -0.033 0.000 0.872 497 D CB 1.187 41.940 40.800 -0.078 0.000 1.173 497 D HN 0.501 nan 8.370 nan 0.000 0.467 498 L N 3.097 124.325 121.223 0.008 0.000 2.653 498 L HA 0.069 4.408 4.340 -0.002 0.000 0.231 498 L C 0.887 177.754 176.870 -0.005 0.000 1.153 498 L CA -0.145 54.709 54.840 0.023 0.000 0.933 498 L CB -0.102 41.992 42.059 0.057 0.000 1.175 498 L HN 0.260 nan 8.230 nan 0.000 0.473 499 T N 1.232 115.767 114.554 -0.031 0.000 2.792 499 T HA 0.250 4.599 4.350 -0.002 0.000 0.286 499 T C 1.251 175.923 174.700 -0.047 0.000 0.970 499 T CA 1.106 63.184 62.100 -0.037 0.000 1.187 499 T CB 0.738 69.577 68.868 -0.048 0.000 0.915 499 T HN 0.646 nan 8.240 nan 0.000 0.529 500 G N 2.716 111.498 108.800 -0.030 0.000 2.213 500 G HA2 -0.181 3.779 3.960 -0.002 0.000 0.226 500 G HA3 -0.181 3.779 3.960 -0.002 0.000 0.226 500 G C 0.051 174.939 174.900 -0.020 0.000 0.992 500 G CA -0.327 44.753 45.100 -0.033 0.000 0.632 500 G HN 0.627 nan 8.290 nan 0.000 0.511 501 L N 0.000 121.220 121.223 -0.004 0.000 2.949 501 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 501 L CA 0.000 54.847 54.840 0.012 0.000 0.813 501 L CB 0.000 42.088 42.059 0.048 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502