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 1d01_1_F DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR 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 52.038 52.037 0.002 0.000 0.836 334 A CB 0.000 19.002 19.000 0.002 0.000 0.831 335 M N -0.017 119.586 119.600 0.005 0.000 2.236 335 M HA 0.573 5.053 4.480 -0.000 0.000 0.266 335 M C 2.366 178.671 176.300 0.008 0.000 1.070 335 M CA 2.402 57.706 55.300 0.007 0.000 1.137 335 M CB -2.015 30.590 32.600 0.007 0.000 1.378 335 M HN 1.509 nan 8.290 nan 0.000 0.426 336 A N 1.376 124.200 122.820 0.006 0.000 1.933 336 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 336 A C 2.029 179.616 177.584 0.006 0.000 1.175 336 A CA 2.500 54.541 52.037 0.006 0.000 0.628 336 A CB -1.832 17.169 19.000 0.002 0.000 0.814 336 A HN 0.814 nan 8.150 nan 0.000 0.444 337 D N -0.273 120.130 120.400 0.005 0.000 2.097 337 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 337 D C 1.957 178.263 176.300 0.011 0.000 0.989 337 D CA 1.645 55.648 54.000 0.005 0.000 0.827 337 D CB -0.513 40.289 40.800 0.003 0.000 0.966 337 D HN 0.352 nan 8.370 nan 0.000 0.456 338 L N 0.800 122.030 121.223 0.012 0.000 2.083 338 L HA 0.077 4.417 4.340 -0.000 0.000 0.209 338 L C 2.855 179.737 176.870 0.020 0.000 1.083 338 L CA 2.866 57.716 54.840 0.016 0.000 0.752 338 L CB -0.840 41.228 42.059 0.015 0.000 0.899 338 L HN 0.414 nan 8.230 nan 0.000 0.433 339 E N -0.873 119.338 120.200 0.019 0.000 2.110 339 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 339 E C 2.131 178.747 176.600 0.026 0.000 0.988 339 E CA 2.012 58.425 56.400 0.022 0.000 0.804 339 E CB -1.279 28.432 29.700 0.019 0.000 0.745 339 E HN 0.728 nan 8.360 nan 0.000 0.458 340 Q N -0.203 119.609 119.800 0.021 0.000 2.084 340 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 340 Q C 2.656 178.674 176.000 0.030 0.000 0.978 340 Q CA 3.236 59.052 55.803 0.021 0.000 0.844 340 Q CB -1.325 27.419 28.738 0.010 0.000 0.898 340 Q HN 0.883 nan 8.270 nan 0.000 0.426 341 K N 0.101 120.519 120.400 0.030 0.000 2.026 341 K HA 0.046 4.366 4.320 -0.000 0.000 0.208 341 K C 2.468 179.098 176.600 0.051 0.000 1.048 341 K CA 1.481 57.793 56.287 0.040 0.000 0.929 341 K CB -1.221 31.300 32.500 0.036 0.000 0.713 341 K HN 0.484 nan 8.250 nan 0.000 0.439 342 V N 1.298 121.239 119.914 0.045 0.000 2.332 342 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 342 V C 2.525 178.656 176.094 0.061 0.000 1.055 342 V CA 1.482 63.813 62.300 0.051 0.000 1.038 342 V CB -0.386 31.462 31.823 0.042 0.000 0.651 342 V HN 0.485 nan 8.190 nan 0.000 0.450 343 L N 0.204 121.462 121.223 0.057 0.000 2.046 343 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 343 L C 2.978 179.896 176.870 0.081 0.000 1.077 343 L CA 2.647 57.527 54.840 0.067 0.000 0.747 343 L CB -1.554 40.540 42.059 0.058 0.000 0.896 343 L HN 0.603 nan 8.230 nan 0.000 0.432 344 E N -0.144 120.100 120.200 0.074 0.000 2.051 344 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 344 E C 2.031 178.703 176.600 0.119 0.000 0.991 344 E CA 1.795 58.246 56.400 0.085 0.000 0.799 344 E CB -0.638 29.105 29.700 0.071 0.000 0.748 344 E HN 0.521 nan 8.360 nan 0.000 0.449 345 M N -0.280 119.389 119.600 0.114 0.000 2.159 345 M HA -0.086 4.393 4.480 -0.000 0.000 0.263 345 M C 2.492 178.875 176.300 0.139 0.000 1.063 345 M CA 1.945 57.326 55.300 0.135 0.000 1.110 345 M CB -0.107 32.555 32.600 0.104 0.000 1.374 345 M HN 0.501 nan 8.290 nan 0.000 0.411 346 E N 0.537 120.806 120.200 0.115 0.000 2.153 346 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 346 E C 1.757 178.435 176.600 0.132 0.000 0.988 346 E CA 1.329 57.795 56.400 0.109 0.000 0.811 346 E CB 0.099 29.852 29.700 0.089 0.000 0.746 346 E HN 0.502 nan 8.360 nan 0.000 0.466 347 A N 0.764 123.678 122.820 0.156 0.000 2.147 347 A HA 0.077 4.396 4.320 -0.000 0.000 0.211 347 A C 1.155 178.913 177.584 0.290 0.000 1.160 347 A CA 0.376 52.541 52.037 0.213 0.000 0.781 347 A CB -0.075 19.069 19.000 0.239 0.000 0.842 347 A HN 0.308 nan 8.150 nan 0.000 0.475 348 S N 0.662 116.497 115.700 0.225 0.000 2.568 348 S HA 0.415 4.885 4.470 -0.000 0.000 0.282 348 S C 0.207 174.910 174.600 0.171 0.000 1.338 348 S CA 0.386 58.701 58.200 0.192 0.000 1.045 348 S CB 0.474 63.769 63.200 0.158 0.000 0.873 348 S HN 0.856 nan 8.310 nan 0.000 0.516 349 T N -0.701 113.920 114.554 0.112 0.000 2.896 349 T HA 0.594 4.944 4.350 -0.000 0.000 0.297 349 T C -1.034 173.648 174.700 -0.030 0.000 1.108 349 T CA -0.766 61.430 62.100 0.159 0.000 1.004 349 T CB 0.994 70.015 68.868 0.255 0.000 1.159 349 T HN 0.610 nan 8.240 nan 0.000 0.499 350 Y N 0.523 120.970 120.300 0.244 0.000 2.698 350 Y HA 0.284 4.834 4.550 0.000 0.000 0.261 350 Y C 0.606 176.619 175.900 0.187 0.000 1.104 350 Y CA -0.871 57.354 58.100 0.209 0.000 1.145 350 Y CB 0.545 39.026 38.460 0.036 0.000 1.191 350 Y HN 0.821 nan 8.280 nan 0.000 0.564 351 D N -2.241 118.339 120.400 0.301 0.000 2.563 351 D HA 0.244 4.884 4.640 -0.000 0.000 0.237 351 D C 1.607 178.053 176.300 0.244 0.000 1.282 351 D CA 0.281 54.421 54.000 0.234 0.000 0.816 351 D CB 0.252 41.156 40.800 0.173 0.000 1.066 351 D HN 0.233 nan 8.370 nan 0.000 0.501 352 G N -0.273 108.733 108.800 0.344 0.000 2.184 352 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 352 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 352 G C 0.015 175.128 174.900 0.355 0.000 0.975 352 G CA 0.432 45.779 45.100 0.412 0.000 0.642 352 G HN 0.434 nan 8.290 nan 0.000 0.536 353 V N 0.513 120.559 119.914 0.219 0.000 2.417 353 V HA 0.785 4.905 4.120 -0.000 0.000 0.291 353 V C -0.466 175.611 176.094 -0.027 0.000 1.024 353 V CA -0.736 61.608 62.300 0.074 0.000 0.861 353 V CB 1.645 33.502 31.823 0.058 0.000 0.985 353 V HN 0.382 nan 8.190 nan 0.000 0.436 354 F N 5.541 125.241 119.950 -0.416 0.000 2.569 354 F HA 0.709 5.236 4.527 -0.000 0.000 0.312 354 F C -0.799 174.854 175.800 -0.245 0.000 1.109 354 F CA -0.824 56.855 58.000 -0.535 0.000 0.919 354 F CB 1.618 39.778 39.000 -1.401 0.000 1.211 354 F HN 0.326 nan 8.300 nan 0.000 0.446 355 I N 5.015 125.115 120.570 -0.783 0.000 2.410 355 I HA 0.158 4.327 4.170 -0.000 0.000 0.286 355 I C -1.649 174.138 176.117 -0.550 0.000 1.009 355 I CA -0.637 60.415 61.300 -0.413 0.000 1.111 355 I CB 1.372 39.262 38.000 -0.184 0.000 1.262 355 I HN 0.594 nan 8.210 nan 0.000 0.443 356 W N 8.798 129.866 121.300 -0.386 0.000 2.283 356 W HA 0.333 4.993 4.660 0.000 0.000 0.317 356 W C -0.243 176.211 176.519 -0.108 0.000 1.042 356 W CA -1.436 55.793 57.345 -0.193 0.000 1.348 356 W CB 0.776 30.312 29.460 0.128 0.000 1.216 356 W HN 0.328 nan 8.180 nan 0.000 0.404 357 K N 7.151 127.564 120.400 0.020 0.000 2.285 357 K HA 0.303 4.623 4.320 -0.000 0.000 0.286 357 K C -0.654 175.708 176.600 -0.396 0.000 1.072 357 K CA -0.276 55.768 56.287 -0.405 0.000 0.913 357 K CB 0.301 32.588 32.500 -0.355 0.000 1.067 357 K HN 0.553 nan 8.250 nan 0.000 0.479 358 I N 4.000 124.229 120.570 -0.568 0.000 2.337 358 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 358 I C -0.019 175.946 176.117 -0.253 0.000 1.041 358 I CA -0.373 60.661 61.300 -0.443 0.000 1.199 358 I CB 1.529 39.186 38.000 -0.572 0.000 1.370 358 I HN 0.566 nan 8.210 nan 0.000 0.470 359 S N 3.855 119.464 115.700 -0.152 0.000 2.681 359 S HA 0.144 4.614 4.470 -0.000 0.000 0.270 359 S C 0.571 175.164 174.600 -0.011 0.000 1.209 359 S CA -0.401 57.751 58.200 -0.080 0.000 0.988 359 S CB 0.597 63.764 63.200 -0.056 0.000 1.006 359 S HN 0.702 nan 8.310 nan 0.000 0.558 360 D N -0.322 120.086 120.400 0.013 0.000 2.751 360 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 360 D C 0.327 176.643 176.300 0.027 0.000 1.149 360 D CA 0.232 54.243 54.000 0.018 0.000 0.682 360 D CB -0.659 40.140 40.800 -0.001 0.000 1.068 360 D HN 0.511 nan 8.370 nan 0.000 0.429 361 F N 0.113 120.016 119.950 -0.078 0.000 2.065 361 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 361 F C -0.007 175.765 175.800 -0.047 0.000 1.112 361 F CA 2.236 60.189 58.000 -0.078 0.000 1.212 361 F CB -1.485 37.465 39.000 -0.083 0.000 0.975 361 F HN 0.171 nan 8.300 nan 0.000 0.476 362 P HA -0.259 nan 4.420 nan 0.000 0.215 362 P C 1.922 179.089 177.300 -0.222 0.000 1.157 362 P CA 2.738 65.725 63.100 -0.188 0.000 0.874 362 P CB -0.511 31.178 31.700 -0.017 0.000 0.790 363 R N -0.513 119.902 120.500 -0.141 0.000 2.066 363 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 363 R C 2.540 178.751 176.300 -0.148 0.000 1.131 363 R CA 2.027 58.060 56.100 -0.112 0.000 0.955 363 R CB -0.508 29.755 30.300 -0.061 0.000 0.851 363 R HN 0.235 nan 8.270 nan 0.000 0.432 364 K N -0.121 120.173 120.400 -0.177 0.000 2.147 364 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 364 K C 2.283 178.738 176.600 -0.242 0.000 1.049 364 K CA 0.861 57.047 56.287 -0.170 0.000 0.936 364 K CB -0.137 32.281 32.500 -0.137 0.000 0.722 364 K HN 0.043 nan 8.250 nan 0.000 0.446 365 R N 1.343 121.576 120.500 -0.445 0.000 2.081 365 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 365 R C 2.188 178.351 176.300 -0.228 0.000 1.131 365 R CA 1.597 57.420 56.100 -0.461 0.000 0.960 365 R CB -0.142 29.666 30.300 -0.819 0.000 0.856 365 R HN 0.161 nan 8.270 nan 0.000 0.436 366 Q N 1.063 120.748 119.800 -0.192 0.000 2.123 366 Q HA -0.093 4.246 4.340 -0.000 0.000 0.199 366 Q C 1.483 177.440 176.000 -0.072 0.000 0.966 366 Q CA 1.736 57.475 55.803 -0.107 0.000 0.845 366 Q CB -0.009 28.676 28.738 -0.089 0.000 0.907 366 Q HN 0.431 nan 8.270 nan 0.000 0.439 367 E N -0.715 119.438 120.200 -0.077 0.000 2.268 367 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 367 E C 1.580 178.160 176.600 -0.033 0.000 0.995 367 E CA 0.731 57.102 56.400 -0.047 0.000 0.836 367 E CB -0.033 29.639 29.700 -0.046 0.000 0.763 367 E HN 0.449 nan 8.360 nan 0.000 0.491 368 A N 0.759 123.553 122.820 -0.043 0.000 1.903 368 A HA -0.025 4.295 4.320 -0.000 0.000 0.213 368 A C 2.423 180.014 177.584 0.013 0.000 1.185 368 A CA 0.397 52.429 52.037 -0.008 0.000 0.628 368 A CB -0.255 18.740 19.000 -0.008 0.000 0.830 368 A HN 0.087 nan 8.150 nan 0.000 0.446 369 V N 0.102 120.010 119.914 -0.009 0.000 2.427 369 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 369 V C 2.902 179.001 176.094 0.007 0.000 1.051 369 V CA 1.838 64.140 62.300 0.003 0.000 1.048 369 V CB -1.010 30.805 31.823 -0.013 0.000 0.666 369 V HN 0.564 nan 8.190 nan 0.000 0.456 370 A N -0.644 122.174 122.820 -0.003 0.000 2.168 370 A HA 0.295 4.614 4.320 -0.000 0.000 0.215 370 A C 2.121 179.711 177.584 0.010 0.000 1.152 370 A CA 1.263 53.300 52.037 0.000 0.000 0.716 370 A CB -0.567 18.428 19.000 -0.008 0.000 0.794 370 A HN 1.208 nan 8.150 nan 0.000 0.465 371 G N -1.093 107.717 108.800 0.017 0.000 2.179 371 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 371 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 371 G C 1.036 175.948 174.900 0.019 0.000 0.977 371 G CA 0.834 45.951 45.100 0.028 0.000 0.641 371 G HN 0.545 nan 8.290 nan 0.000 0.533 372 R N -0.365 120.140 120.500 0.007 0.000 2.090 372 R HA 0.328 4.668 4.340 -0.000 0.000 0.228 372 R C 1.113 177.413 176.300 0.001 0.000 1.110 372 R CA 1.355 57.456 56.100 0.002 0.000 0.973 372 R CB 0.117 30.415 30.300 -0.005 0.000 0.869 372 R HN 0.501 nan 8.270 nan 0.000 0.440 373 I N 0.573 121.140 120.570 -0.004 0.000 2.641 373 I HA 0.186 4.356 4.170 -0.000 0.000 0.275 373 I C -2.168 173.935 176.117 -0.024 0.000 1.129 373 I CA -1.777 59.516 61.300 -0.012 0.000 1.094 373 I CB 2.287 40.279 38.000 -0.012 0.000 1.232 373 I HN -0.142 nan 8.210 nan 0.000 0.503 374 P HA -0.053 nan 4.420 nan 0.000 0.217 374 P C 0.368 177.520 177.300 -0.246 0.000 1.150 374 P CA 0.880 63.966 63.100 -0.023 0.000 0.832 374 P CB 0.443 32.191 31.700 0.080 0.000 0.787 375 A N -1.274 121.322 122.820 -0.373 0.000 2.479 375 A HA 0.751 5.070 4.320 -0.000 0.000 0.296 375 A C -1.054 176.462 177.584 -0.113 0.000 1.121 375 A CA -0.626 51.105 52.037 -0.511 0.000 0.743 375 A CB 1.100 19.465 19.000 -1.059 0.000 1.323 375 A HN -0.099 nan 8.150 nan 0.000 0.415 376 I N 0.087 120.656 120.570 -0.002 0.000 2.686 376 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 376 I C -1.452 174.861 176.117 0.326 0.000 1.114 376 I CA -0.321 61.125 61.300 0.244 0.000 1.038 376 I CB 2.186 40.338 38.000 0.255 0.000 1.238 376 I HN 0.552 nan 8.210 nan 0.000 0.420 377 F N 2.427 122.461 119.950 0.140 0.000 2.432 377 F HA 0.506 5.033 4.527 -0.000 0.000 0.329 377 F C 0.774 176.460 175.800 -0.190 0.000 1.076 377 F CA -0.482 57.500 58.000 -0.030 0.000 1.018 377 F CB 1.947 40.890 39.000 -0.094 0.000 1.201 377 F HN 0.419 nan 8.300 nan 0.000 0.489 378 S N 1.698 117.053 115.700 -0.575 0.000 2.722 378 S HA 0.764 5.234 4.470 -0.000 0.000 0.292 378 S C -2.808 171.518 174.600 -0.457 0.000 1.135 378 S CA -1.467 56.096 58.200 -1.062 0.000 1.003 378 S CB 1.679 63.698 63.200 -1.969 0.000 1.067 378 S HN 0.258 nan 8.310 nan 0.000 0.546 379 P HA 0.416 nan 4.420 nan 0.000 0.274 379 P C -0.973 176.124 177.300 -0.338 0.000 1.260 379 P CA -0.440 62.568 63.100 -0.154 0.000 0.793 379 P CB 0.213 31.947 31.700 0.057 0.000 1.048 380 A N 0.650 123.314 122.820 -0.260 0.000 2.293 380 A HA 0.714 5.034 4.320 -0.000 0.000 0.302 380 A C -0.529 176.834 177.584 -0.367 0.000 1.119 380 A CA -0.212 51.584 52.037 -0.403 0.000 0.823 380 A CB -0.328 18.437 19.000 -0.391 0.000 1.097 380 A HN 0.556 nan 8.150 nan 0.000 0.491 381 F N -0.860 118.633 119.950 -0.763 0.000 2.664 381 F HA 0.868 5.395 4.527 -0.000 0.000 0.317 381 F C -1.598 173.779 175.800 -0.705 0.000 1.108 381 F CA -1.350 56.315 58.000 -0.558 0.000 0.957 381 F CB 1.140 39.907 39.000 -0.388 0.000 1.365 381 F HN 0.467 nan 8.300 nan 0.000 0.475 382 Y N -0.768 119.414 120.300 -0.197 0.000 2.605 382 Y HA 0.438 4.988 4.550 0.000 0.000 0.343 382 Y C 1.231 177.193 175.900 0.103 0.000 1.036 382 Y CA -0.609 57.408 58.100 -0.138 0.000 1.065 382 Y CB 1.954 40.338 38.460 -0.128 0.000 1.288 382 Y HN 0.769 nan 8.280 nan 0.000 0.481 383 T N -3.065 111.686 114.554 0.327 0.000 3.014 383 T HA 0.195 4.545 4.350 -0.000 0.000 0.263 383 T C 0.403 175.280 174.700 0.294 0.000 1.078 383 T CA 0.913 63.214 62.100 0.335 0.000 1.135 383 T CB -0.234 68.879 68.868 0.408 0.000 0.895 383 T HN 0.598 nan 8.240 nan 0.000 0.480 384 S N -0.818 115.066 115.700 0.306 0.000 2.643 384 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 384 S C 0.315 175.063 174.600 0.246 0.000 1.166 384 S CA -0.986 57.357 58.200 0.239 0.000 0.815 384 S CB 1.992 65.291 63.200 0.164 0.000 1.139 384 S HN 0.012 nan 8.310 nan 0.000 0.472 385 R N 0.023 120.546 120.500 0.038 0.000 2.139 385 R HA -0.001 4.339 4.340 -0.000 0.000 0.243 385 R C 0.105 176.073 176.300 -0.552 0.000 1.145 385 R CA 1.947 57.815 56.100 -0.387 0.000 0.976 385 R CB -0.726 29.200 30.300 -0.623 0.000 0.866 385 R HN 0.775 nan 8.270 nan 0.000 0.449 386 Y N -1.604 118.716 120.300 0.033 0.000 2.666 386 Y HA 0.448 4.998 4.550 -0.000 0.000 0.264 386 Y C 0.813 176.740 175.900 0.045 0.000 1.054 386 Y CA -0.311 57.802 58.100 0.021 0.000 1.121 386 Y CB 0.721 39.170 38.460 -0.020 0.000 1.190 386 Y HN 0.087 nan 8.280 nan 0.000 0.587 387 G N -0.799 108.125 108.800 0.206 0.000 2.641 387 G HA2 0.231 4.190 3.960 -0.000 0.000 0.239 387 G HA3 0.231 4.190 3.960 -0.000 0.000 0.239 387 G C -0.915 174.072 174.900 0.144 0.000 1.402 387 G CA -0.562 44.600 45.100 0.104 0.000 1.046 387 G HN 0.152 nan 8.290 nan 0.000 0.565 388 Y N -0.069 120.349 120.300 0.197 0.000 2.578 388 Y HA 0.254 4.804 4.550 0.000 0.000 0.339 388 Y C 0.987 176.895 175.900 0.014 0.000 1.231 388 Y CA 0.437 58.628 58.100 0.152 0.000 1.461 388 Y CB 0.701 39.277 38.460 0.194 0.000 1.323 388 Y HN 0.212 nan 8.280 nan 0.000 0.590 389 K N 3.921 124.348 120.400 0.046 0.000 2.213 389 K HA 0.617 4.937 4.320 -0.000 0.000 0.270 389 K C -1.295 174.982 176.600 -0.539 0.000 1.002 389 K CA -0.365 55.657 56.287 -0.442 0.000 0.868 389 K CB 0.542 32.885 32.500 -0.261 0.000 1.093 389 K HN 0.743 nan 8.250 nan 0.000 0.454 390 M N 2.888 121.945 119.600 -0.905 0.000 2.618 390 M HA 0.477 4.957 4.480 -0.000 0.000 0.281 390 M C -0.969 174.736 176.300 -0.993 0.000 1.267 390 M CA -0.931 53.761 55.300 -1.012 0.000 0.845 390 M CB 2.051 33.926 32.600 -1.208 0.000 1.732 390 M HN 0.875 nan 8.290 nan 0.000 0.461 391 C N -0.476 118.369 119.300 -0.759 0.000 3.332 391 C HA 0.880 5.340 4.460 -0.000 0.000 0.329 391 C C -1.655 173.122 174.990 -0.355 0.000 1.434 391 C CA -1.085 57.645 59.018 -0.480 0.000 1.314 391 C CB 0.888 28.399 27.740 -0.381 0.000 1.664 391 C HN 0.949 nan 8.230 nan 0.000 0.457 392 L N 1.104 122.134 121.223 -0.322 0.000 2.333 392 L HA 0.772 5.112 4.340 -0.000 0.000 0.269 392 L C -0.118 176.585 176.870 -0.279 0.000 1.010 392 L CA -0.586 54.149 54.840 -0.176 0.000 0.818 392 L CB 1.657 43.718 42.059 0.004 0.000 1.306 392 L HN 0.861 nan 8.230 nan 0.000 0.430 393 R N 2.039 122.485 120.500 -0.089 0.000 2.575 393 R HA 0.693 5.032 4.340 -0.000 0.000 0.293 393 R C -1.742 174.685 176.300 0.212 0.000 0.983 393 R CA -0.467 55.534 56.100 -0.165 0.000 0.887 393 R CB 2.205 32.226 30.300 -0.466 0.000 1.184 393 R HN 0.682 nan 8.270 nan 0.000 0.445 394 I N 3.284 124.003 120.570 0.248 0.000 2.647 394 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 394 I C -1.643 174.592 176.117 0.197 0.000 1.078 394 I CA -1.007 60.461 61.300 0.281 0.000 1.048 394 I CB 1.751 39.880 38.000 0.216 0.000 1.239 394 I HN 0.690 nan 8.210 nan 0.000 0.421 395 Y N 6.994 127.385 120.300 0.152 0.000 2.402 395 Y HA 0.348 4.898 4.550 -0.000 0.000 0.332 395 Y C 0.837 176.796 175.900 0.099 0.000 0.960 395 Y CA -0.604 57.575 58.100 0.132 0.000 1.228 395 Y CB 1.472 40.035 38.460 0.172 0.000 1.120 395 Y HN 0.490 nan 8.280 nan 0.000 0.491 396 L N 1.721 123.045 121.223 0.168 0.000 2.265 396 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 396 L C 1.306 178.256 176.870 0.133 0.000 1.117 396 L CA 1.425 56.343 54.840 0.129 0.000 0.782 396 L CB -0.028 42.048 42.059 0.030 0.000 0.914 396 L HN 0.587 nan 8.230 nan 0.000 0.441 397 N N -0.268 118.525 118.700 0.155 0.000 2.200 397 N HA 0.234 4.974 4.740 -0.000 0.000 0.224 397 N C 0.039 175.647 175.510 0.164 0.000 1.179 397 N CA 0.604 53.733 53.050 0.133 0.000 0.877 397 N CB 0.848 39.390 38.487 0.092 0.000 1.072 397 N HN 0.229 nan 8.380 nan 0.000 0.519 398 G N 0.553 109.486 108.800 0.221 0.000 2.675 398 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 398 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 398 G C -1.471 173.443 174.900 0.024 0.000 1.215 398 G CA -0.425 44.766 45.100 0.152 0.000 0.777 398 G HN 0.417 nan 8.290 nan 0.000 0.638 399 D N -0.261 120.048 120.400 -0.151 0.000 2.732 399 D HA 0.752 5.392 4.640 -0.000 0.000 0.229 399 D C 1.201 177.412 176.300 -0.148 0.000 1.152 399 D CA 1.454 55.220 54.000 -0.391 0.000 0.854 399 D CB 1.420 41.638 40.800 -0.969 0.000 1.590 399 D HN 1.944 nan 8.370 nan 0.000 0.468 400 G N 1.629 110.345 108.800 -0.139 0.000 2.685 400 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.329 400 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.329 400 G C 1.284 176.156 174.900 -0.047 0.000 1.271 400 G CA 1.680 46.736 45.100 -0.073 0.000 1.003 400 G HN 1.150 nan 8.290 nan 0.000 0.549 401 T N -1.181 113.348 114.554 -0.041 0.000 3.052 401 T HA 0.259 4.609 4.350 -0.000 0.000 0.270 401 T C 1.949 176.595 174.700 -0.090 0.000 1.147 401 T CA 1.712 63.779 62.100 -0.056 0.000 1.089 401 T CB -0.193 68.640 68.868 -0.059 0.000 0.875 401 T HN 1.741 nan 8.240 nan 0.000 0.541 402 G N 0.092 108.845 108.800 -0.079 0.000 3.192 402 G HA2 0.434 4.394 3.960 -0.000 0.000 0.239 402 G HA3 0.434 4.394 3.960 -0.000 0.000 0.239 402 G C 0.656 175.576 174.900 0.033 0.000 1.084 402 G CA -0.303 44.751 45.100 -0.076 0.000 0.784 402 G HN 0.846 nan 8.290 nan 0.000 0.540 403 R N 0.649 121.155 120.500 0.011 0.000 2.486 403 R HA 0.442 4.782 4.340 -0.000 0.000 0.303 403 R C 1.621 177.959 176.300 0.064 0.000 0.958 403 R CA 0.744 56.865 56.100 0.036 0.000 1.077 403 R CB -1.110 29.199 30.300 0.014 0.000 0.921 403 R HN 1.564 nan 8.270 nan 0.000 0.406 404 G N 0.856 109.706 108.800 0.082 0.000 2.245 404 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 404 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 404 G C 1.177 176.129 174.900 0.087 0.000 0.985 404 G CA 1.658 46.803 45.100 0.075 0.000 0.625 404 G HN 1.933 nan 8.290 nan 0.000 0.536 405 T N -4.364 110.273 114.554 0.137 0.000 2.987 405 T HA 0.379 4.728 4.350 -0.000 0.000 0.248 405 T C 0.757 175.560 174.700 0.172 0.000 0.997 405 T CA 0.843 63.049 62.100 0.177 0.000 1.013 405 T CB 0.447 69.491 68.868 0.292 0.000 1.077 405 T HN 0.621 nan 8.240 nan 0.000 0.483 406 H N -0.224 118.865 119.070 0.032 0.000 2.855 406 H HA 0.620 5.176 4.556 -0.000 0.000 0.363 406 H C -1.468 173.900 175.328 0.067 0.000 1.185 406 H CA -1.206 54.864 56.048 0.036 0.000 1.174 406 H CB 2.403 32.179 29.762 0.023 0.000 1.857 406 H HN 0.066 nan 8.280 nan 0.000 0.565 407 L N 1.491 122.845 121.223 0.218 0.000 2.265 407 L HA 0.242 4.581 4.340 -0.000 0.000 0.288 407 L C -0.489 176.502 176.870 0.201 0.000 1.058 407 L CA 0.027 54.986 54.840 0.199 0.000 0.809 407 L CB 0.881 43.056 42.059 0.192 0.000 1.179 407 L HN 0.390 nan 8.230 nan 0.000 0.429 408 S N 6.445 122.227 115.700 0.136 0.000 2.442 408 S HA 0.566 5.036 4.470 -0.000 0.000 0.297 408 S C -0.522 173.952 174.600 -0.210 0.000 1.131 408 S CA -0.501 57.652 58.200 -0.078 0.000 1.092 408 S CB 0.970 64.128 63.200 -0.069 0.000 0.998 408 S HN 0.627 nan 8.310 nan 0.000 0.478 409 L N 4.489 125.426 121.223 -0.477 0.000 2.325 409 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 409 L C -1.658 174.881 176.870 -0.551 0.000 1.004 409 L CA -0.570 54.020 54.840 -0.415 0.000 0.823 409 L CB 0.643 42.346 42.059 -0.594 0.000 1.236 409 L HN 0.585 nan 8.230 nan 0.000 0.415 410 F N 3.350 123.345 119.950 0.076 0.000 2.575 410 F HA 0.466 4.993 4.527 -0.000 0.000 0.330 410 F C -0.392 175.495 175.800 0.144 0.000 1.056 410 F CA -0.685 57.359 58.000 0.073 0.000 0.964 410 F CB 1.779 40.782 39.000 0.005 0.000 1.258 410 F HN 0.222 nan 8.300 nan 0.000 0.484 411 F N 1.545 121.622 119.950 0.211 0.000 2.469 411 F HA 0.780 5.307 4.527 -0.000 0.000 0.332 411 F C -1.303 174.492 175.800 -0.007 0.000 1.103 411 F CA -1.018 57.074 58.000 0.154 0.000 0.979 411 F CB 1.291 40.535 39.000 0.406 0.000 1.137 411 F HN 0.126 nan 8.300 nan 0.000 0.463 412 V N 6.299 125.741 119.914 -0.786 0.000 2.531 412 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 412 V C -0.795 174.767 176.094 -0.888 0.000 1.034 412 V CA -0.958 60.945 62.300 -0.662 0.000 0.865 412 V CB 1.562 33.148 31.823 -0.393 0.000 0.995 412 V HN 0.601 nan 8.190 nan 0.000 0.424 413 V N 6.417 125.965 119.914 -0.609 0.000 2.406 413 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 413 V C 0.230 176.162 176.094 -0.270 0.000 1.043 413 V CA -0.077 61.954 62.300 -0.448 0.000 0.915 413 V CB 1.141 32.851 31.823 -0.188 0.000 0.988 413 V HN 0.814 nan 8.190 nan 0.000 0.466 414 M N 3.743 123.195 119.600 -0.246 0.000 2.654 414 M HA 0.473 4.953 4.480 -0.000 0.000 0.310 414 M C 0.046 176.312 176.300 -0.057 0.000 1.211 414 M CA -0.696 54.505 55.300 -0.165 0.000 0.947 414 M CB 1.447 33.918 32.600 -0.216 0.000 1.647 414 M HN 0.427 nan 8.290 nan 0.000 0.481 415 K N 1.128 121.498 120.400 -0.050 0.000 2.402 415 K HA 0.289 4.609 4.320 -0.000 0.000 0.285 415 K C -0.247 176.383 176.600 0.049 0.000 1.054 415 K CA -0.097 56.188 56.287 -0.003 0.000 1.001 415 K CB 0.247 32.729 32.500 -0.031 0.000 0.946 415 K HN 0.825 nan 8.250 nan 0.000 0.473 416 G N 3.772 112.652 108.800 0.133 0.000 2.434 416 G HA2 0.263 4.223 3.960 -0.000 0.000 0.330 416 G HA3 0.263 4.223 3.960 -0.000 0.000 0.330 416 G C -1.633 173.369 174.900 0.171 0.000 1.155 416 G CA -1.361 43.849 45.100 0.184 0.000 0.917 416 G HN 0.561 nan 8.290 nan 0.000 0.493 417 P HA -0.048 nan 4.420 nan 0.000 0.226 417 P C 0.345 177.726 177.300 0.135 0.000 1.153 417 P CA 0.751 63.935 63.100 0.140 0.000 0.777 417 P CB 0.484 32.271 31.700 0.145 0.000 0.794 418 N N -0.322 118.476 118.700 0.165 0.000 2.235 418 N HA 0.015 4.755 4.740 -0.000 0.000 0.231 418 N C 0.591 176.193 175.510 0.153 0.000 1.177 418 N CA -0.164 52.966 53.050 0.133 0.000 0.874 418 N CB 0.120 38.690 38.487 0.139 0.000 1.097 418 N HN -0.033 nan 8.380 nan 0.000 0.518 419 D N 1.929 122.466 120.400 0.229 0.000 2.203 419 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 419 D C 1.807 178.359 176.300 0.420 0.000 0.997 419 D CA 0.920 55.171 54.000 0.419 0.000 0.863 419 D CB 0.028 41.070 40.800 0.402 0.000 0.928 419 D HN 0.303 nan 8.370 nan 0.000 0.458 420 A N 0.066 123.022 122.820 0.227 0.000 2.070 420 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 420 A C 2.192 179.867 177.584 0.153 0.000 1.159 420 A CA 0.788 52.933 52.037 0.180 0.000 0.656 420 A CB -0.452 18.605 19.000 0.095 0.000 0.800 420 A HN 0.278 nan 8.150 nan 0.000 0.453 421 L N -0.880 120.406 121.223 0.104 0.000 2.529 421 L HA 0.154 4.494 4.340 -0.000 0.000 0.223 421 L C -0.204 176.647 176.870 -0.033 0.000 1.113 421 L CA -0.435 54.422 54.840 0.029 0.000 0.861 421 L CB -0.168 41.886 42.059 -0.008 0.000 1.012 421 L HN 0.181 nan 8.230 nan 0.000 0.461 422 L N 0.283 121.465 121.223 -0.070 0.000 2.416 422 L HA 0.456 4.796 4.340 -0.000 0.000 0.262 422 L C 0.869 177.490 176.870 -0.414 0.000 1.093 422 L CA -0.053 54.562 54.840 -0.375 0.000 0.801 422 L CB 0.347 41.913 42.059 -0.823 0.000 1.191 422 L HN -0.000 nan 8.230 nan 0.000 0.459 423 R N 0.461 120.710 120.500 -0.418 0.000 2.390 423 R HA 0.502 4.842 4.340 -0.000 0.000 0.291 423 R C -1.346 174.699 176.300 -0.425 0.000 1.070 423 R CA -0.306 55.648 56.100 -0.243 0.000 1.014 423 R CB -0.156 30.089 30.300 -0.092 0.000 1.007 423 R HN 0.636 nan 8.270 nan 0.000 0.466 424 W N 2.131 123.543 121.300 0.186 0.000 2.844 424 W HA 0.563 5.223 4.660 -0.000 0.000 0.340 424 W C -1.582 175.020 176.519 0.139 0.000 1.093 424 W CA -1.789 55.679 57.345 0.205 0.000 1.212 424 W CB 1.654 31.226 29.460 0.187 0.000 1.422 424 W HN 0.671 nan 8.180 nan 0.000 0.515 425 P HA 0.166 nan 4.420 nan 0.000 0.274 425 P C -0.963 176.546 177.300 0.349 0.000 1.246 425 P CA -0.356 63.047 63.100 0.505 0.000 0.795 425 P CB 0.885 32.813 31.700 0.380 0.000 1.006 426 F N 1.939 122.083 119.950 0.323 0.000 2.543 426 F HA 0.111 4.638 4.527 -0.000 0.000 0.375 426 F C 0.757 176.485 175.800 -0.119 0.000 1.075 426 F CA 0.237 58.197 58.000 -0.066 0.000 1.225 426 F CB 0.133 39.184 39.000 0.085 0.000 1.099 426 F HN 0.284 nan 8.300 nan 0.000 0.561 427 N N 3.728 121.967 118.700 -0.769 0.000 2.536 427 N HA 0.092 4.832 4.740 -0.000 0.000 0.286 427 N C -1.460 173.669 175.510 -0.635 0.000 1.577 427 N CA -0.295 52.431 53.050 -0.540 0.000 0.883 427 N CB 0.113 38.433 38.487 -0.278 0.000 1.390 427 N HN 0.488 nan 8.380 nan 0.000 0.491 428 Q N 0.437 119.619 119.800 -1.031 0.000 2.230 428 Q HA 0.221 4.561 4.340 -0.000 0.000 0.253 428 Q C -0.273 175.501 176.000 -0.376 0.000 0.919 428 Q CA -0.369 55.045 55.803 -0.647 0.000 0.908 428 Q CB 1.894 30.216 28.738 -0.693 0.000 1.245 428 Q HN 0.238 nan 8.270 nan 0.000 0.437 429 K N 0.893 121.117 120.400 -0.293 0.000 2.382 429 K HA 0.295 4.615 4.320 -0.000 0.000 0.275 429 K C -0.946 175.410 176.600 -0.406 0.000 1.009 429 K CA -0.176 55.925 56.287 -0.309 0.000 0.970 429 K CB 0.584 32.957 32.500 -0.211 0.000 0.934 429 K HN 0.316 nan 8.250 nan 0.000 0.479 430 V N 3.565 123.044 119.914 -0.726 0.000 2.483 430 V HA 0.216 4.336 4.120 -0.000 0.000 0.297 430 V C -0.655 175.073 176.094 -0.610 0.000 1.027 430 V CA -0.825 61.007 62.300 -0.780 0.000 0.855 430 V CB 1.984 33.015 31.823 -1.321 0.000 0.995 430 V HN 0.881 nan 8.190 nan 0.000 0.424 431 T N 6.707 121.098 114.554 -0.273 0.000 2.795 431 T HA 0.709 5.059 4.350 -0.000 0.000 0.282 431 T C -0.400 174.282 174.700 -0.031 0.000 0.980 431 T CA -0.265 61.766 62.100 -0.115 0.000 1.012 431 T CB 0.876 69.716 68.868 -0.047 0.000 0.936 431 T HN 0.346 nan 8.240 nan 0.000 0.457 432 L N 3.687 124.942 121.223 0.054 0.000 2.362 432 L HA 0.707 5.047 4.340 -0.000 0.000 0.271 432 L C -0.395 176.606 176.870 0.219 0.000 1.002 432 L CA -0.820 54.054 54.840 0.057 0.000 0.818 432 L CB 1.787 43.785 42.059 -0.103 0.000 1.298 432 L HN 0.455 nan 8.230 nan 0.000 0.420 433 M N 3.770 123.476 119.600 0.176 0.000 2.484 433 M HA 0.437 4.917 4.480 -0.000 0.000 0.289 433 M C -1.564 174.899 176.300 0.271 0.000 1.206 433 M CA -0.654 54.827 55.300 0.303 0.000 0.892 433 M CB 3.149 35.822 32.600 0.121 0.000 1.712 433 M HN 0.288 nan 8.290 nan 0.000 0.462 434 L N 3.751 125.179 121.223 0.343 0.000 2.318 434 L HA 0.551 4.891 4.340 -0.000 0.000 0.277 434 L C -1.371 175.656 176.870 0.262 0.000 1.008 434 L CA -0.261 54.725 54.840 0.244 0.000 0.846 434 L CB 0.787 42.952 42.059 0.177 0.000 1.220 434 L HN 0.635 nan 8.230 nan 0.000 0.423 435 L N 3.781 125.120 121.223 0.192 0.000 2.455 435 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 435 L C 0.176 177.298 176.870 0.421 0.000 1.174 435 L CA -0.184 54.740 54.840 0.141 0.000 0.869 435 L CB 0.326 42.340 42.059 -0.074 0.000 1.130 435 L HN 0.603 nan 8.230 nan 0.000 0.474 436 D N 3.079 123.871 120.400 0.653 0.000 2.317 436 D HA 0.032 4.672 4.640 -0.000 0.000 0.252 436 D C 0.589 176.932 176.300 0.072 0.000 1.174 436 D CA 0.027 54.080 54.000 0.088 0.000 0.866 436 D CB 1.110 41.830 40.800 -0.133 0.000 1.127 436 D HN 0.461 nan 8.370 nan 0.000 0.467 437 Q N 2.765 122.546 119.800 -0.032 0.000 2.482 437 Q HA -0.034 4.306 4.340 -0.000 0.000 0.209 437 Q C 0.598 176.563 176.000 -0.058 0.000 0.961 437 Q CA 0.185 55.978 55.803 -0.017 0.000 0.945 437 Q CB 0.117 28.864 28.738 0.016 0.000 1.012 437 Q HN 0.434 nan 8.270 nan 0.000 0.515 438 N N 0.787 119.424 118.700 -0.106 0.000 2.282 438 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 438 N C -0.206 175.238 175.510 -0.109 0.000 1.099 438 N CA 0.089 53.071 53.050 -0.112 0.000 0.878 438 N CB 0.325 38.721 38.487 -0.152 0.000 0.993 438 N HN 0.064 nan 8.380 nan 0.000 0.481 439 N N -1.757 116.878 118.700 -0.109 0.000 2.738 439 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 439 N C 0.383 175.745 175.510 -0.247 0.000 1.047 439 N CA 1.139 54.100 53.050 -0.149 0.000 0.707 439 N CB -1.152 37.311 38.487 -0.040 0.000 0.937 439 N HN 0.421 nan 8.380 nan 0.000 0.545 440 R N -0.823 119.505 120.500 -0.287 0.000 2.383 440 R HA 0.630 4.970 4.340 -0.000 0.000 0.205 440 R C 0.998 177.156 176.300 -0.236 0.000 0.875 440 R CA 1.469 57.438 56.100 -0.219 0.000 1.039 440 R CB -0.247 29.962 30.300 -0.152 0.000 1.267 440 R HN 0.804 nan 8.270 nan 0.000 0.635 441 E N 1.958 121.995 120.200 -0.272 0.000 2.649 441 E HA 0.462 4.812 4.350 -0.000 0.000 0.310 441 E C -1.323 175.272 176.600 -0.009 0.000 1.036 441 E CA -0.755 55.559 56.400 -0.143 0.000 0.772 441 E CB -0.320 29.355 29.700 -0.043 0.000 1.513 441 E HN 0.543 nan 8.360 nan 0.000 0.384 442 H N -0.152 118.987 119.070 0.116 0.000 2.615 442 H HA 0.461 5.017 4.556 -0.000 0.000 0.363 442 H C 0.464 175.880 175.328 0.148 0.000 1.148 442 H CA -0.698 55.469 56.048 0.198 0.000 1.401 442 H CB 1.725 31.562 29.762 0.125 0.000 1.461 442 H HN 0.347 nan 8.280 nan 0.000 0.588 443 V N 4.288 124.348 119.914 0.244 0.000 2.406 443 V HA 0.210 4.330 4.120 -0.000 0.000 0.272 443 V C 0.619 176.732 176.094 0.031 0.000 1.043 443 V CA -0.207 62.065 62.300 -0.046 0.000 0.915 443 V CB 0.682 32.303 31.823 -0.336 0.000 0.988 443 V HN 0.542 nan 8.190 nan 0.000 0.466 444 I N 3.774 124.335 120.570 -0.014 0.000 2.769 444 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 444 I C -1.474 174.685 176.117 0.071 0.000 1.128 444 I CA -0.189 61.178 61.300 0.111 0.000 1.031 444 I CB 2.359 40.431 38.000 0.120 0.000 1.235 444 I HN 0.659 nan 8.210 nan 0.000 0.423 445 D N 4.236 124.778 120.400 0.238 0.000 2.692 445 D HA 0.864 5.504 4.640 -0.000 0.000 0.303 445 D C -1.829 174.587 176.300 0.194 0.000 1.278 445 D CA -0.101 54.023 54.000 0.205 0.000 0.852 445 D CB 2.551 43.511 40.800 0.267 0.000 1.375 445 D HN 0.853 nan 8.370 nan 0.000 0.453 446 A N -0.042 122.864 122.820 0.143 0.000 2.608 446 A HA 0.678 4.997 4.320 -0.000 0.000 0.292 446 A C -1.838 175.800 177.584 0.090 0.000 1.066 446 A CA -0.717 51.334 52.037 0.023 0.000 0.676 446 A CB 0.877 19.846 19.000 -0.051 0.000 1.277 446 A HN 0.573 nan 8.150 nan 0.000 0.413 447 F N -0.551 119.406 119.950 0.012 0.000 2.613 447 F HA 0.908 5.435 4.527 -0.000 0.000 0.314 447 F C -0.462 175.311 175.800 -0.045 0.000 1.075 447 F CA -1.189 56.815 58.000 0.006 0.000 0.945 447 F CB 1.388 40.415 39.000 0.046 0.000 1.310 447 F HN 0.435 nan 8.300 nan 0.000 0.467 448 R N 1.999 122.650 120.500 0.251 0.000 2.338 448 R HA 0.455 4.795 4.340 -0.000 0.000 0.317 448 R C -2.814 173.576 176.300 0.150 0.000 0.968 448 R CA -2.115 54.037 56.100 0.087 0.000 0.849 448 R CB 1.406 31.718 30.300 0.020 0.000 1.128 448 R HN 0.459 nan 8.270 nan 0.000 0.448 449 P HA -0.054 nan 4.420 nan 0.000 0.263 449 P C -0.436 176.680 177.300 -0.307 0.000 1.195 449 P CA 0.044 62.820 63.100 -0.539 0.000 0.762 449 P CB 0.464 31.507 31.700 -1.095 0.000 0.799 450 D N 3.661 124.039 120.400 -0.038 0.000 2.374 450 D HA -0.015 4.625 4.640 -0.000 0.000 0.240 450 D C 1.067 177.469 176.300 0.171 0.000 1.229 450 D CA -0.033 54.031 54.000 0.106 0.000 0.895 450 D CB 0.571 41.484 40.800 0.189 0.000 1.046 450 D HN -0.017 nan 8.370 nan 0.000 0.498 451 V N 3.523 123.483 119.914 0.076 0.000 2.944 451 V HA -0.231 3.889 4.120 -0.000 0.000 0.265 451 V C 2.320 178.519 176.094 0.176 0.000 1.125 451 V CA 2.225 64.602 62.300 0.128 0.000 1.145 451 V CB -1.135 30.726 31.823 0.064 0.000 0.725 451 V HN 0.747 nan 8.190 nan 0.000 0.510 452 T N -4.165 110.485 114.554 0.159 0.000 3.060 452 T HA 0.094 4.444 4.350 -0.000 0.000 0.249 452 T C 0.943 175.725 174.700 0.137 0.000 1.079 452 T CA 0.587 62.763 62.100 0.127 0.000 1.013 452 T CB 0.202 69.121 68.868 0.086 0.000 0.975 452 T HN 0.336 nan 8.240 nan 0.000 0.518 453 S N 1.506 117.331 115.700 0.208 0.000 2.562 453 S HA 0.354 4.824 4.470 -0.000 0.000 0.275 453 S C 1.553 176.207 174.600 0.090 0.000 1.281 453 S CA -0.116 58.168 58.200 0.141 0.000 1.045 453 S CB 1.019 64.319 63.200 0.166 0.000 0.962 453 S HN 0.529 nan 8.310 nan 0.000 0.503 454 S N 3.528 119.223 115.700 -0.008 0.000 2.507 454 S HA -0.057 4.412 4.470 -0.000 0.000 0.235 454 S C 1.720 176.239 174.600 -0.136 0.000 0.988 454 S CA 0.996 59.172 58.200 -0.040 0.000 0.944 454 S CB -0.431 62.734 63.200 -0.058 0.000 0.762 454 S HN 0.607 nan 8.310 nan 0.000 0.526 455 S N 1.181 116.698 115.700 -0.305 0.000 2.419 455 S HA 0.069 4.538 4.470 -0.000 0.000 0.235 455 S C 0.657 174.861 174.600 -0.661 0.000 1.019 455 S CA 1.130 58.961 58.200 -0.615 0.000 0.982 455 S CB -0.422 62.165 63.200 -1.022 0.000 0.789 455 S HN 0.766 nan 8.310 nan 0.000 0.490 456 F N 0.753 120.794 119.950 0.151 0.000 2.639 456 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 456 F C 0.909 176.919 175.800 0.350 0.000 1.097 456 F CA -0.565 57.606 58.000 0.286 0.000 1.294 456 F CB 0.175 39.381 39.000 0.344 0.000 1.027 456 F HN -0.045 nan 8.300 nan 0.000 0.550 457 Q N 1.024 120.980 119.800 0.259 0.000 2.249 457 Q HA 0.213 4.553 4.340 -0.000 0.000 0.226 457 Q C 0.316 176.232 176.000 -0.141 0.000 0.983 457 Q CA -0.691 55.210 55.803 0.164 0.000 0.930 457 Q CB 0.777 29.539 28.738 0.040 0.000 1.193 457 Q HN 0.263 nan 8.270 nan 0.000 0.508 458 R N 1.537 121.685 120.500 -0.586 0.000 2.502 458 R HA 0.085 4.425 4.340 -0.000 0.000 0.292 458 R C -2.110 173.783 176.300 -0.677 0.000 0.998 458 R CA -1.021 54.212 56.100 -1.446 0.000 1.056 458 R CB -0.148 29.246 30.300 -1.510 0.000 0.939 458 R HN 0.235 nan 8.270 nan 0.000 0.411 459 P HA -0.077 nan 4.420 nan 0.000 0.264 459 P C -0.228 176.941 177.300 -0.217 0.000 1.193 459 P CA -0.111 62.824 63.100 -0.275 0.000 0.763 459 P CB 1.055 32.646 31.700 -0.181 0.000 0.810 460 V N 2.678 122.496 119.914 -0.159 0.000 2.806 460 V HA 0.027 4.147 4.120 -0.000 0.000 0.239 460 V C 1.017 177.055 176.094 -0.093 0.000 1.113 460 V CA 1.011 63.240 62.300 -0.120 0.000 1.137 460 V CB -0.636 31.125 31.823 -0.103 0.000 0.865 460 V HN 0.499 nan 8.190 nan 0.000 0.482 461 N N 0.779 119.423 118.700 -0.093 0.000 2.366 461 N HA 0.032 4.771 4.740 -0.000 0.000 0.277 461 N C 0.666 176.127 175.510 -0.082 0.000 1.275 461 N CA 0.052 53.054 53.050 -0.079 0.000 0.964 461 N CB 0.374 38.815 38.487 -0.078 0.000 1.167 461 N HN 0.110 nan 8.380 nan 0.000 0.568 462 D N -0.244 120.111 120.400 -0.076 0.000 2.219 462 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 462 D C -0.233 176.014 176.300 -0.088 0.000 0.970 462 D CA 1.493 55.447 54.000 -0.076 0.000 0.851 462 D CB 0.360 41.112 40.800 -0.079 0.000 0.943 462 D HN 0.335 nan 8.370 nan 0.000 0.488 463 M N -0.703 118.841 119.600 -0.093 0.000 2.569 463 M HA 0.288 4.768 4.480 -0.000 0.000 0.279 463 M C -0.869 175.362 176.300 -0.115 0.000 1.253 463 M CA -0.991 54.245 55.300 -0.106 0.000 0.867 463 M CB 2.190 34.745 32.600 -0.076 0.000 1.727 463 M HN -0.359 nan 8.290 nan 0.000 0.467 464 N N 0.692 119.303 118.700 -0.148 0.000 2.476 464 N HA 0.591 5.331 4.740 -0.000 0.000 0.276 464 N C -0.675 174.731 175.510 -0.173 0.000 1.204 464 N CA -0.511 52.441 53.050 -0.162 0.000 0.974 464 N CB 0.878 39.247 38.487 -0.197 0.000 1.204 464 N HN 0.563 nan 8.380 nan 0.000 0.543 465 I N 0.951 121.415 120.570 -0.178 0.000 2.815 465 I HA -0.015 4.155 4.170 -0.000 0.000 0.291 465 I C 1.039 177.006 176.117 -0.249 0.000 1.209 465 I CA -0.051 61.137 61.300 -0.187 0.000 1.431 465 I CB 0.208 38.102 38.000 -0.178 0.000 1.351 465 I HN 0.414 nan 8.210 nan 0.000 0.585 466 A N 5.067 127.734 122.820 -0.254 0.000 2.286 466 A HA 0.607 4.927 4.320 -0.000 0.000 0.286 466 A C -0.040 177.400 177.584 -0.239 0.000 1.097 466 A CA -0.210 51.677 52.037 -0.250 0.000 0.821 466 A CB 1.127 19.984 19.000 -0.238 0.000 1.076 466 A HN 0.675 nan 8.150 nan 0.000 0.490 467 S N -0.449 115.205 115.700 -0.077 0.000 2.564 467 S HA 0.837 5.306 4.470 -0.000 0.000 0.274 467 S C -0.045 174.591 174.600 0.060 0.000 1.124 467 S CA 0.457 58.650 58.200 -0.012 0.000 0.869 467 S CB 1.484 64.594 63.200 -0.151 0.000 1.105 467 S HN 2.350 nan 8.310 nan 0.000 0.472 468 G N 1.160 109.965 108.800 0.008 0.000 2.600 468 G HA2 0.217 4.177 3.960 -0.000 0.000 0.103 468 G HA3 0.217 4.177 3.960 -0.000 0.000 0.103 468 G C -1.442 173.388 174.900 -0.117 0.000 1.090 468 G CA 0.235 45.195 45.100 -0.234 0.000 1.090 468 G HN 1.066 nan 8.290 nan 0.000 0.500 469 C N 2.413 121.592 119.300 -0.202 0.000 2.301 469 C HA 0.527 4.986 4.460 -0.000 0.000 0.313 469 C C -1.208 173.605 174.990 -0.294 0.000 1.121 469 C CA -0.711 58.250 59.018 -0.095 0.000 1.507 469 C CB 1.198 29.045 27.740 0.179 0.000 1.975 469 C HN 0.494 nan 8.230 nan 0.000 0.425 470 P HA -0.039 nan 4.420 nan 0.000 0.217 470 P C 0.525 177.757 177.300 -0.112 0.000 1.150 470 P CA 1.212 64.218 63.100 -0.157 0.000 0.832 470 P CB 0.188 31.897 31.700 0.015 0.000 0.787 471 L N -1.969 119.194 121.223 -0.099 0.000 3.084 471 L HA 0.246 4.586 4.340 -0.000 0.000 0.238 471 L C 1.231 178.174 176.870 0.122 0.000 1.327 471 L CA -0.422 54.326 54.840 -0.154 0.000 1.094 471 L CB -0.548 41.313 42.059 -0.330 0.000 1.477 471 L HN -0.102 nan 8.230 nan 0.000 0.514 472 F N 0.835 120.784 119.950 -0.002 0.000 2.095 472 F HA -0.150 4.377 4.527 0.000 0.000 0.298 472 F C 0.947 176.776 175.800 0.048 0.000 1.104 472 F CA 0.611 58.617 58.000 0.010 0.000 1.232 472 F CB 0.234 39.210 39.000 -0.039 0.000 0.987 472 F HN 0.313 nan 8.300 nan 0.000 0.475 473 C N 0.899 120.222 119.300 0.038 0.000 2.811 473 C HA 0.475 4.935 4.460 -0.000 0.000 0.352 473 C C -2.807 172.104 174.990 -0.132 0.000 1.098 473 C CA -1.753 57.173 59.018 -0.152 0.000 1.295 473 C CB 0.981 28.590 27.740 -0.218 0.000 1.758 473 C HN 0.068 nan 8.230 nan 0.000 0.488 474 P HA 0.105 nan 4.420 nan 0.000 0.268 474 P C 0.739 177.906 177.300 -0.221 0.000 1.204 474 P CA 0.106 62.902 63.100 -0.506 0.000 0.768 474 P CB 0.780 32.235 31.700 -0.407 0.000 0.842 475 V N 2.477 122.302 119.914 -0.148 0.000 2.469 475 V HA -0.263 3.856 4.120 -0.000 0.000 0.251 475 V C 2.247 178.330 176.094 -0.019 0.000 1.064 475 V CA 2.653 64.936 62.300 -0.029 0.000 1.066 475 V CB -1.368 30.463 31.823 0.012 0.000 0.667 475 V HN 0.700 nan 8.190 nan 0.000 0.461 476 S N 0.120 115.789 115.700 -0.052 0.000 2.356 476 S HA -0.289 4.181 4.470 -0.000 0.000 0.223 476 S C 1.903 176.499 174.600 -0.007 0.000 1.032 476 S CA 1.702 59.889 58.200 -0.022 0.000 1.005 476 S CB -0.368 62.810 63.200 -0.037 0.000 0.867 476 S HN 0.626 nan 8.310 nan 0.000 0.449 477 K N 1.369 121.743 120.400 -0.043 0.000 1.974 477 K HA -0.204 4.116 4.320 -0.000 0.000 0.229 477 K C 1.472 178.104 176.600 0.053 0.000 1.038 477 K CA 1.847 58.126 56.287 -0.013 0.000 1.034 477 K CB -0.570 31.869 32.500 -0.101 0.000 0.742 477 K HN 0.630 nan 8.250 nan 0.000 0.446 478 M N -0.727 118.842 119.600 -0.051 0.000 1.703 478 M HA 0.243 4.723 4.480 -0.000 0.000 0.141 478 M C 1.169 177.521 176.300 0.087 0.000 1.136 478 M CA 1.511 56.842 55.300 0.050 0.000 0.771 478 M CB -0.677 31.790 32.600 -0.222 0.000 0.942 478 M HN 0.665 nan 8.290 nan 0.000 0.416 479 E N -0.828 119.429 120.200 0.095 0.000 4.088 479 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 479 E C 1.874 178.587 176.600 0.188 0.000 1.260 479 E CA 3.426 59.968 56.400 0.237 0.000 2.208 479 E CB -2.639 27.232 29.700 0.285 0.000 1.870 479 E HN 1.811 nan 8.360 nan 0.000 0.304 480 A N 0.670 123.566 122.820 0.127 0.000 2.214 480 A HA 0.270 4.590 4.320 -0.000 0.000 0.221 480 A C 2.120 179.752 177.584 0.080 0.000 1.167 480 A CA 4.452 56.543 52.037 0.089 0.000 0.670 480 A CB -1.144 17.891 19.000 0.058 0.000 0.797 480 A HN 2.465 nan 8.150 nan 0.000 0.477 481 K N -3.239 117.214 120.400 0.088 0.000 7.914 481 K HA 0.246 4.566 4.320 -0.000 0.000 0.294 481 K C 0.367 177.003 176.600 0.059 0.000 1.555 481 K CA 0.802 57.126 56.287 0.062 0.000 0.945 481 K CB -1.144 31.380 32.500 0.041 0.000 0.710 481 K HN 1.019 nan 8.250 nan 0.000 0.510 482 N N -0.789 117.931 118.700 0.033 0.000 3.733 482 N HA -0.192 4.548 4.740 -0.000 0.000 0.228 482 N C 0.473 175.932 175.510 -0.087 0.000 0.875 482 N CA 2.504 55.550 53.050 -0.007 0.000 0.959 482 N CB -1.010 37.533 38.487 0.093 0.000 0.790 482 N HN 1.680 nan 8.380 nan 0.000 0.647 483 S N -2.193 113.350 115.700 -0.262 0.000 2.575 483 S HA 0.287 4.757 4.470 -0.000 0.000 0.237 483 S C 0.596 174.984 174.600 -0.353 0.000 0.975 483 S CA -0.345 57.683 58.200 -0.286 0.000 0.960 483 S CB -0.267 62.761 63.200 -0.287 0.000 0.822 483 S HN 0.522 nan 8.310 nan 0.000 0.472 484 Y N 0.994 121.273 120.300 -0.035 0.000 2.347 484 Y HA 0.297 4.847 4.550 -0.000 0.000 0.294 484 Y C 0.905 176.731 175.900 -0.124 0.000 1.117 484 Y CA -0.104 57.967 58.100 -0.049 0.000 1.184 484 Y CB 0.174 38.596 38.460 -0.064 0.000 1.047 484 Y HN 0.159 nan 8.280 nan 0.000 0.546 485 V N 2.201 122.088 119.914 -0.045 0.000 2.350 485 V HA 0.393 4.513 4.120 -0.000 0.000 0.276 485 V C -0.302 175.752 176.094 -0.066 0.000 1.028 485 V CA -0.742 61.453 62.300 -0.175 0.000 0.860 485 V CB 1.192 32.857 31.823 -0.263 0.000 0.990 485 V HN 0.121 nan 8.190 nan 0.000 0.453 486 R N 3.359 123.835 120.500 -0.040 0.000 2.574 486 R HA 0.354 4.694 4.340 -0.000 0.000 0.288 486 R C -0.852 175.455 176.300 0.013 0.000 1.004 486 R CA -0.500 55.600 56.100 0.001 0.000 0.895 486 R CB 1.280 31.593 30.300 0.022 0.000 1.191 486 R HN 0.791 nan 8.270 nan 0.000 0.444 487 D N 3.094 123.506 120.400 0.019 0.000 2.708 487 D HA -0.218 4.422 4.640 -0.000 0.000 0.236 487 D C -0.482 175.831 176.300 0.021 0.000 1.146 487 D CA 1.878 55.892 54.000 0.023 0.000 0.662 487 D CB -0.735 40.082 40.800 0.028 0.000 1.059 487 D HN 0.935 nan 8.370 nan 0.000 0.428 488 D N -1.837 118.584 120.400 0.035 0.000 2.772 488 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 488 D C -0.543 175.786 176.300 0.047 0.000 1.143 488 D CA 1.475 55.520 54.000 0.075 0.000 0.700 488 D CB -0.818 40.025 40.800 0.071 0.000 1.076 488 D HN 0.726 nan 8.370 nan 0.000 0.430 489 A N -0.339 122.447 122.820 -0.056 0.000 2.594 489 A HA 0.759 5.079 4.320 -0.000 0.000 0.295 489 A C -0.384 177.013 177.584 -0.311 0.000 1.071 489 A CA -0.485 51.444 52.037 -0.181 0.000 0.685 489 A CB 1.281 20.137 19.000 -0.240 0.000 1.285 489 A HN 0.639 nan 8.150 nan 0.000 0.405 490 I N -2.485 117.825 120.570 -0.432 0.000 3.002 490 I HA 0.905 5.074 4.170 -0.000 0.000 0.310 490 I C -1.601 174.238 176.117 -0.463 0.000 1.087 490 I CA -1.097 59.989 61.300 -0.356 0.000 1.017 490 I CB 2.193 39.956 38.000 -0.395 0.000 1.226 490 I HN 0.423 nan 8.210 nan 0.000 0.443 491 F N 4.126 124.008 119.950 -0.114 0.000 2.477 491 F HA 0.570 5.097 4.527 -0.000 0.000 0.335 491 F C -0.254 175.509 175.800 -0.062 0.000 1.130 491 F CA -0.701 57.243 58.000 -0.094 0.000 0.948 491 F CB 1.783 40.739 39.000 -0.074 0.000 1.154 491 F HN 0.167 nan 8.300 nan 0.000 0.439 492 I N 3.538 124.171 120.570 0.105 0.000 2.359 492 I HA 0.363 4.533 4.170 -0.000 0.000 0.294 492 I C -0.312 175.903 176.117 0.163 0.000 0.987 492 I CA -0.751 60.626 61.300 0.129 0.000 1.225 492 I CB 1.733 39.834 38.000 0.168 0.000 1.366 492 I HN 0.582 nan 8.210 nan 0.000 0.466 493 K N 4.658 125.121 120.400 0.106 0.000 2.371 493 K HA 0.830 5.150 4.320 -0.000 0.000 0.251 493 K C -1.404 175.238 176.600 0.070 0.000 0.934 493 K CA -0.525 55.796 56.287 0.057 0.000 0.798 493 K CB 2.416 34.909 32.500 -0.011 0.000 1.204 493 K HN 0.741 nan 8.250 nan 0.000 0.427 494 A N 4.640 127.495 122.820 0.059 0.000 2.371 494 A HA 0.691 5.011 4.320 -0.000 0.000 0.311 494 A C -1.119 176.497 177.584 0.053 0.000 1.068 494 A CA -0.830 51.255 52.037 0.081 0.000 0.744 494 A CB 0.731 19.835 19.000 0.172 0.000 1.239 494 A HN 0.704 nan 8.150 nan 0.000 0.435 495 I N 2.718 123.322 120.570 0.057 0.000 2.468 495 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 495 I C -0.867 175.279 176.117 0.048 0.000 1.038 495 I CA -0.775 60.560 61.300 0.059 0.000 1.083 495 I CB 1.990 40.003 38.000 0.022 0.000 1.223 495 I HN 0.306 nan 8.210 nan 0.000 0.443 496 V N 5.112 125.108 119.914 0.136 0.000 2.385 496 V HA 0.109 4.229 4.120 -0.000 0.000 0.269 496 V C 0.417 176.541 176.094 0.051 0.000 1.043 496 V CA -0.430 61.929 62.300 0.097 0.000 0.906 496 V CB 1.298 33.282 31.823 0.269 0.000 0.995 496 V HN 0.684 nan 8.190 nan 0.000 0.467 497 D N 4.370 124.747 120.400 -0.038 0.000 2.458 497 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 497 D C 0.549 176.829 176.300 -0.034 0.000 1.146 497 D CA 0.026 53.999 54.000 -0.045 0.000 0.877 497 D CB 1.244 41.988 40.800 -0.093 0.000 1.176 497 D HN 0.499 nan 8.370 nan 0.000 0.461 498 L N 3.104 124.326 121.223 -0.001 0.000 2.700 498 L HA 0.083 4.423 4.340 -0.000 0.000 0.234 498 L C 0.935 177.798 176.870 -0.013 0.000 1.156 498 L CA -0.200 54.649 54.840 0.014 0.000 0.946 498 L CB 0.042 42.135 42.059 0.057 0.000 1.216 498 L HN 0.269 nan 8.230 nan 0.000 0.493 499 T N 1.090 115.620 114.554 -0.040 0.000 2.866 499 T HA 0.207 4.557 4.350 -0.000 0.000 0.293 499 T C 1.277 175.946 174.700 -0.053 0.000 1.005 499 T CA 1.218 63.292 62.100 -0.043 0.000 1.162 499 T CB 0.757 69.591 68.868 -0.056 0.000 0.968 499 T HN 0.650 nan 8.240 nan 0.000 0.530 500 G N 2.533 111.312 108.800 -0.034 0.000 2.176 500 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 500 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 500 G C 0.080 174.967 174.900 -0.022 0.000 0.979 500 G CA -0.004 45.074 45.100 -0.035 0.000 0.641 500 G HN 0.633 nan 8.290 nan 0.000 0.530 501 L N 0.000 121.220 121.223 -0.005 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.850 54.840 0.017 0.000 0.813 501 L CB 0.000 42.093 42.059 0.056 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502