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 2a72_1_B DATA FIRST_RESID 318 DATA SEQUENCE SMKEPSQQRV KRWGFGMDEA LKDPVGREQF LKFLESEFSS ENLRFWLAVE DATA SEQUENCE DLKKRPIKEV PSRVQEIWQE FLAPGAPSAI NLDSKSYDKT THNVKEPGRY DATA SEQUENCE TFEDAQEHIY KLMKSDSYPR FIRSSAYQEL LQA 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 318 S HA 0.000 nan 4.470 nan 0.000 0.327 318 S C 0.000 174.609 174.600 0.015 0.000 1.055 318 S CA 0.000 58.208 58.200 0.013 0.000 1.107 318 S CB 0.000 63.207 63.200 0.012 0.000 0.593 319 M N 2.214 121.826 119.600 0.019 0.000 2.252 319 M HA 0.285 4.764 4.480 -0.001 0.000 0.329 319 M C 0.609 176.923 176.300 0.022 0.000 1.101 319 M CA 0.370 55.684 55.300 0.023 0.000 1.117 319 M CB -0.056 32.562 32.600 0.031 0.000 1.563 319 M HN 0.779 nan 8.290 nan 0.000 0.445 320 K N 1.856 122.269 120.400 0.022 0.000 2.144 320 K HA 0.305 4.625 4.320 -0.001 0.000 0.270 320 K C -0.377 176.235 176.600 0.021 0.000 1.005 320 K CA -0.660 55.637 56.287 0.017 0.000 0.932 320 K CB 0.609 33.116 32.500 0.012 0.000 1.021 320 K HN 0.694 nan 8.250 nan 0.000 0.462 321 E N 2.280 122.489 120.200 0.014 0.000 2.465 321 E HA 0.131 4.480 4.350 -0.001 0.000 0.260 321 E C -2.040 174.562 176.600 0.003 0.000 0.980 321 E CA -0.987 55.420 56.400 0.013 0.000 0.927 321 E CB 0.272 29.972 29.700 0.001 0.000 0.934 321 E HN 0.472 nan 8.360 nan 0.000 0.459 322 P HA 0.018 nan 4.420 nan 0.000 0.265 322 P C -0.858 176.391 177.300 -0.085 0.000 1.193 322 P CA -0.158 62.928 63.100 -0.023 0.000 0.765 322 P CB 0.714 32.410 31.700 -0.007 0.000 0.823 323 S N 1.502 117.142 115.700 -0.099 0.000 2.596 323 S HA 0.008 4.477 4.470 -0.001 0.000 0.260 323 S C 1.313 175.802 174.600 -0.185 0.000 1.336 323 S CA -0.365 57.767 58.200 -0.114 0.000 0.993 323 S CB 0.562 63.707 63.200 -0.092 0.000 0.923 323 S HN 0.584 nan 8.310 nan 0.000 0.567 324 Q N -0.188 119.517 119.800 -0.158 0.000 2.096 324 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 324 Q C 2.199 178.052 176.000 -0.244 0.000 0.982 324 Q CA 1.845 57.535 55.803 -0.188 0.000 0.850 324 Q CB -0.256 28.407 28.738 -0.126 0.000 0.901 324 Q HN 0.828 nan 8.270 nan 0.000 0.422 325 Q N 0.672 120.355 119.800 -0.195 0.000 2.079 325 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 325 Q C 1.872 177.686 176.000 -0.310 0.000 0.974 325 Q CA 1.862 57.545 55.803 -0.201 0.000 0.840 325 Q CB -0.248 28.425 28.738 -0.108 0.000 0.898 325 Q HN 0.309 nan 8.270 nan 0.000 0.430 326 R N -0.838 119.478 120.500 -0.307 0.000 2.091 326 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 326 R C 1.925 177.689 176.300 -0.893 0.000 1.136 326 R CA 1.689 57.556 56.100 -0.388 0.000 0.959 326 R CB -0.235 29.927 30.300 -0.229 0.000 0.856 326 R HN 0.245 nan 8.270 nan 0.000 0.437 327 V N 1.178 120.490 119.914 -1.004 0.000 2.379 327 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 327 V C 2.218 177.712 176.094 -0.999 0.000 1.044 327 V CA 1.834 63.234 62.300 -1.500 0.000 1.036 327 V CB -0.409 30.858 31.823 -0.926 0.000 0.664 327 V HN 0.358 nan 8.190 nan 0.000 0.453 328 K N -0.073 119.932 120.400 -0.660 0.000 2.103 328 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 328 K C 2.371 178.409 176.600 -0.938 0.000 1.048 328 K CA 1.639 57.577 56.287 -0.581 0.000 0.930 328 K CB -0.262 31.994 32.500 -0.406 0.000 0.716 328 K HN 0.288 nan 8.250 nan 0.000 0.444 329 R N 0.146 120.071 120.500 -0.959 0.000 2.152 329 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 329 R C 1.504 177.530 176.300 -0.457 0.000 1.117 329 R CA 1.144 56.635 56.100 -1.015 0.000 0.981 329 R CB -0.023 30.025 30.300 -0.421 0.000 0.870 329 R HN 0.283 nan 8.270 nan 0.000 0.451 330 W N -0.332 120.739 121.300 -0.381 0.000 2.421 330 W HA 0.067 4.726 4.660 -0.001 0.000 0.270 330 W C 1.879 178.245 176.519 -0.255 0.000 1.233 330 W CA 0.982 58.173 57.345 -0.257 0.000 1.226 330 W CB -0.993 28.341 29.460 -0.209 0.000 1.121 330 W HN 0.242 nan 8.180 nan 0.000 0.579 331 G N -1.215 107.523 108.800 -0.104 0.000 2.985 331 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.209 331 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.209 331 G C 1.015 175.994 174.900 0.132 0.000 1.165 331 G CA -0.081 44.993 45.100 -0.043 0.000 0.776 331 G HN 0.011 nan 8.290 nan 0.000 0.541 332 F N 1.236 121.180 119.950 -0.010 0.000 2.710 332 F HA 0.349 4.875 4.527 -0.001 0.000 0.298 332 F C 1.477 177.262 175.800 -0.025 0.000 1.137 332 F CA -0.093 57.896 58.000 -0.018 0.000 1.444 332 F CB -0.029 38.966 39.000 -0.009 0.000 1.111 332 F HN 0.200 nan 8.300 nan 0.000 0.580 333 G N -1.304 107.576 108.800 0.134 0.000 2.340 333 G HA2 0.149 4.108 3.960 -0.001 0.000 0.298 333 G HA3 0.149 4.108 3.960 -0.001 0.000 0.298 333 G C 0.213 175.096 174.900 -0.029 0.000 1.498 333 G CA -0.377 44.747 45.100 0.040 0.000 0.847 333 G HN -0.039 nan 8.290 nan 0.000 0.594 334 M N 0.096 119.649 119.600 -0.077 0.000 2.159 334 M HA -0.036 4.443 4.480 -0.001 0.000 0.263 334 M C 1.747 177.985 176.300 -0.103 0.000 1.063 334 M CA 2.078 57.292 55.300 -0.144 0.000 1.110 334 M CB -0.144 32.372 32.600 -0.140 0.000 1.374 334 M HN 0.584 nan 8.290 nan 0.000 0.411 335 D N 0.334 120.704 120.400 -0.050 0.000 2.144 335 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 335 D C 1.925 178.232 176.300 0.012 0.000 0.984 335 D CA 1.146 55.138 54.000 -0.015 0.000 0.834 335 D CB -0.343 40.468 40.800 0.017 0.000 0.955 335 D HN 0.456 nan 8.370 nan 0.000 0.465 336 E N 0.822 121.041 120.200 0.031 0.000 2.077 336 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 336 E C 2.130 178.758 176.600 0.047 0.000 0.989 336 E CA 0.911 57.355 56.400 0.074 0.000 0.800 336 E CB -0.229 29.542 29.700 0.118 0.000 0.746 336 E HN 0.228 nan 8.360 nan 0.000 0.452 337 A N 1.161 123.955 122.820 -0.043 0.000 1.930 337 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 337 A C 2.355 179.827 177.584 -0.187 0.000 1.175 337 A CA 0.917 52.825 52.037 -0.214 0.000 0.627 337 A CB -0.574 18.230 19.000 -0.327 0.000 0.815 337 A HN 0.142 nan 8.150 nan 0.000 0.443 338 L N -0.426 120.753 121.223 -0.073 0.000 2.156 338 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 338 L C 2.517 179.402 176.870 0.026 0.000 1.095 338 L CA 1.669 56.506 54.840 -0.005 0.000 0.770 338 L CB -0.320 41.725 42.059 -0.023 0.000 0.914 338 L HN 0.594 nan 8.230 nan 0.000 0.439 339 K N -0.891 119.527 120.400 0.029 0.000 2.296 339 K HA -0.066 4.253 4.320 -0.001 0.000 0.200 339 K C 0.766 177.390 176.600 0.040 0.000 1.048 339 K CA 0.571 56.889 56.287 0.053 0.000 0.966 339 K CB -0.076 32.462 32.500 0.064 0.000 0.754 339 K HN -0.004 nan 8.250 nan 0.000 0.466 340 D N 1.558 121.967 120.400 0.016 0.000 2.317 340 D HA 0.098 4.737 4.640 -0.001 0.000 0.252 340 D C -1.779 174.494 176.300 -0.045 0.000 1.174 340 D CA -2.464 51.556 54.000 0.034 0.000 0.866 340 D CB 1.681 42.566 40.800 0.141 0.000 1.127 340 D HN -0.070 nan 8.370 nan 0.000 0.467 341 P HA -0.111 nan 4.420 nan 0.000 0.217 341 P C 1.562 178.825 177.300 -0.063 0.000 1.150 341 P CA 0.407 63.495 63.100 -0.019 0.000 0.832 341 P CB 0.404 32.112 31.700 0.013 0.000 0.787 342 V N 0.081 119.969 119.914 -0.042 0.000 2.379 342 V HA -0.111 4.008 4.120 -0.001 0.000 0.245 342 V C 2.656 178.484 176.094 -0.442 0.000 1.044 342 V CA 2.363 64.620 62.300 -0.070 0.000 1.036 342 V CB -1.901 30.012 31.823 0.150 0.000 0.664 342 V HN 0.153 nan 8.190 nan 0.000 0.453 343 G N -0.055 108.226 108.800 -0.866 0.000 2.440 343 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 343 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 343 G C 1.721 176.180 174.900 -0.735 0.000 1.154 343 G CA 1.049 45.094 45.100 -1.757 0.000 0.767 343 G HN 0.444 nan 8.290 nan 0.000 0.552 344 R N 0.523 120.805 120.500 -0.363 0.000 2.092 344 R HA -0.031 4.308 4.340 -0.001 0.000 0.231 344 R C 2.400 178.653 176.300 -0.079 0.000 1.119 344 R CA 1.600 57.633 56.100 -0.111 0.000 0.970 344 R CB -0.285 29.993 30.300 -0.038 0.000 0.864 344 R HN 0.463 nan 8.270 nan 0.000 0.440 345 E N -0.201 119.927 120.200 -0.119 0.000 2.077 345 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 345 E C 2.189 178.759 176.600 -0.050 0.000 0.989 345 E CA 1.026 57.386 56.400 -0.067 0.000 0.800 345 E CB 0.121 29.790 29.700 -0.052 0.000 0.746 345 E HN 0.359 nan 8.360 nan 0.000 0.452 346 Q N -0.216 119.515 119.800 -0.116 0.000 2.123 346 Q HA -0.128 4.211 4.340 -0.001 0.000 0.199 346 Q C 2.057 178.115 176.000 0.096 0.000 0.966 346 Q CA 0.752 56.531 55.803 -0.040 0.000 0.845 346 Q CB -0.346 28.317 28.738 -0.126 0.000 0.907 346 Q HN 0.273 nan 8.270 nan 0.000 0.439 347 F N 1.682 121.548 119.950 -0.140 0.000 2.102 347 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 347 F C 2.039 177.868 175.800 0.048 0.000 1.105 347 F CA 0.926 58.898 58.000 -0.046 0.000 1.239 347 F CB -0.719 38.203 39.000 -0.130 0.000 0.991 347 F HN 0.090 nan 8.300 nan 0.000 0.474 348 L N 0.947 122.161 121.223 -0.014 0.000 2.056 348 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 348 L C 2.528 179.371 176.870 -0.046 0.000 1.078 348 L CA 2.055 56.820 54.840 -0.125 0.000 0.749 348 L CB -1.067 40.928 42.059 -0.108 0.000 0.901 348 L HN 0.160 nan 8.230 nan 0.000 0.433 349 K N -1.160 119.246 120.400 0.011 0.000 2.063 349 K HA -0.271 4.048 4.320 -0.001 0.000 0.208 349 K C 2.241 178.849 176.600 0.013 0.000 1.048 349 K CA 1.999 58.289 56.287 0.005 0.000 0.928 349 K CB -0.479 32.039 32.500 0.029 0.000 0.713 349 K HN 0.353 nan 8.250 nan 0.000 0.442 350 F N 1.849 121.791 119.950 -0.013 0.000 2.069 350 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 350 F C 1.715 177.490 175.800 -0.041 0.000 1.113 350 F CA 1.507 59.505 58.000 -0.003 0.000 1.214 350 F CB -0.396 38.645 39.000 0.069 0.000 0.978 350 F HN -0.030 nan 8.300 nan 0.000 0.474 351 L N 0.206 121.253 121.223 -0.294 0.000 2.083 351 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 351 L C 2.538 179.176 176.870 -0.386 0.000 1.083 351 L CA 1.413 56.010 54.840 -0.405 0.000 0.752 351 L CB -0.838 41.109 42.059 -0.187 0.000 0.899 351 L HN 0.196 nan 8.230 nan 0.000 0.433 352 E N 0.126 120.153 120.200 -0.288 0.000 2.077 352 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 352 E C 2.337 178.652 176.600 -0.476 0.000 0.989 352 E CA 1.693 57.925 56.400 -0.280 0.000 0.800 352 E CB -0.273 29.324 29.700 -0.173 0.000 0.746 352 E HN 0.559 nan 8.360 nan 0.000 0.452 353 S N 0.694 116.122 115.700 -0.453 0.000 2.440 353 S HA -0.167 4.302 4.470 -0.001 0.000 0.238 353 S C 1.431 175.587 174.600 -0.739 0.000 1.010 353 S CA 1.147 59.041 58.200 -0.509 0.000 0.972 353 S CB -0.130 62.887 63.200 -0.305 0.000 0.774 353 S HN 0.213 nan 8.310 nan 0.000 0.501 354 E N -0.096 119.660 120.200 -0.741 0.000 2.651 354 E HA 0.319 4.668 4.350 -0.001 0.000 0.208 354 E C -0.902 175.502 176.600 -0.326 0.000 0.997 354 E CA -0.497 55.573 56.400 -0.551 0.000 1.020 354 E CB 0.076 29.518 29.700 -0.430 0.000 1.052 354 E HN 0.503 nan 8.360 nan 0.000 0.465 355 F N -0.363 119.506 119.950 -0.134 0.000 3.090 355 F HA -0.269 4.257 4.527 -0.001 0.000 0.282 355 F C 0.430 176.184 175.800 -0.077 0.000 0.923 355 F CA 0.569 58.517 58.000 -0.087 0.000 0.977 355 F CB -2.541 36.421 39.000 -0.063 0.000 0.954 355 F HN -0.035 nan 8.300 nan 0.000 0.695 356 S N -1.512 114.166 115.700 -0.037 0.000 2.902 356 S HA 0.170 4.639 4.470 -0.001 0.000 0.250 356 S C 1.063 175.639 174.600 -0.040 0.000 1.046 356 S CA 0.198 58.386 58.200 -0.019 0.000 1.069 356 S CB 0.579 63.756 63.200 -0.038 0.000 0.967 356 S HN 0.441 nan 8.310 nan 0.000 0.530 357 S N 0.166 115.842 115.700 -0.039 0.000 2.556 357 S HA 0.202 4.671 4.470 -0.001 0.000 0.216 357 S C 1.582 176.200 174.600 0.030 0.000 0.970 357 S CA 0.474 58.643 58.200 -0.051 0.000 0.912 357 S CB -0.172 62.983 63.200 -0.074 0.000 0.790 357 S HN 0.528 nan 8.310 nan 0.000 0.504 358 E N 3.109 123.359 120.200 0.083 0.000 2.077 358 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 358 E C 1.814 178.518 176.600 0.173 0.000 0.989 358 E CA 1.693 58.210 56.400 0.195 0.000 0.800 358 E CB -1.248 28.556 29.700 0.173 0.000 0.746 358 E HN 0.624 nan 8.360 nan 0.000 0.452 359 N N -0.076 118.673 118.700 0.083 0.000 2.058 359 N HA -0.089 4.650 4.740 -0.001 0.000 0.191 359 N C 1.801 177.366 175.510 0.091 0.000 1.037 359 N CA 1.465 54.560 53.050 0.075 0.000 0.848 359 N CB -0.477 38.034 38.487 0.041 0.000 1.021 359 N HN 0.380 nan 8.380 nan 0.000 0.422 360 L N 1.513 122.730 121.223 -0.009 0.000 2.046 360 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 360 L C 2.076 178.975 176.870 0.049 0.000 1.077 360 L CA 1.541 56.353 54.840 -0.047 0.000 0.747 360 L CB -0.364 41.505 42.059 -0.316 0.000 0.896 360 L HN 0.054 nan 8.230 nan 0.000 0.432 361 R N -1.591 118.940 120.500 0.052 0.000 2.096 361 R HA -0.205 4.135 4.340 -0.001 0.000 0.235 361 R C 2.256 178.486 176.300 -0.117 0.000 1.127 361 R CA 1.782 57.941 56.100 0.098 0.000 0.968 361 R CB -0.636 29.827 30.300 0.272 0.000 0.861 361 R HN 0.417 nan 8.270 nan 0.000 0.440 362 F N -0.037 119.581 119.950 -0.554 0.000 2.146 362 F HA -0.215 4.311 4.527 -0.002 0.000 0.298 362 F C 2.086 177.628 175.800 -0.430 0.000 1.096 362 F CA 1.247 58.590 58.000 -1.095 0.000 1.275 362 F CB -0.448 38.011 39.000 -0.902 0.000 1.008 362 F HN 0.043 nan 8.300 nan 0.000 0.480 363 W N 1.144 122.235 121.300 -0.348 0.000 2.358 363 W HA -0.195 4.464 4.660 -0.001 0.000 0.303 363 W C 1.939 178.267 176.519 -0.318 0.000 1.208 363 W CA 2.317 59.468 57.345 -0.323 0.000 1.274 363 W CB -0.406 28.982 29.460 -0.119 0.000 1.138 363 W HN 0.051 nan 8.180 nan 0.000 0.515 364 L N 0.276 121.470 121.223 -0.049 0.000 2.093 364 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 364 L C 2.686 179.384 176.870 -0.287 0.000 1.085 364 L CA 1.240 55.988 54.840 -0.152 0.000 0.755 364 L CB -1.282 40.794 42.059 0.030 0.000 0.904 364 L HN 0.086 nan 8.230 nan 0.000 0.435 365 A N -0.384 122.251 122.820 -0.309 0.000 1.930 365 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 365 A C 2.300 179.663 177.584 -0.368 0.000 1.175 365 A CA 1.538 53.422 52.037 -0.254 0.000 0.627 365 A CB -0.631 18.279 19.000 -0.148 0.000 0.815 365 A HN 0.199 nan 8.150 nan 0.000 0.443 366 V N 0.125 119.674 119.914 -0.608 0.000 2.379 366 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 366 V C 2.496 178.293 176.094 -0.495 0.000 1.044 366 V CA 1.836 63.788 62.300 -0.579 0.000 1.036 366 V CB -0.702 30.657 31.823 -0.773 0.000 0.664 366 V HN 0.476 nan 8.190 nan 0.000 0.453 367 E N 0.390 120.207 120.200 -0.639 0.000 2.070 367 E HA -0.296 4.053 4.350 -0.001 0.000 0.197 367 E C 1.985 178.393 176.600 -0.320 0.000 1.004 367 E CA 1.993 58.065 56.400 -0.548 0.000 0.805 367 E CB -0.477 28.780 29.700 -0.739 0.000 0.744 367 E HN 0.749 nan 8.360 nan 0.000 0.451 368 D N 0.133 120.373 120.400 -0.266 0.000 2.123 368 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 368 D C 2.079 178.294 176.300 -0.143 0.000 0.992 368 D CA 0.788 54.690 54.000 -0.164 0.000 0.833 368 D CB -0.092 40.635 40.800 -0.122 0.000 0.954 368 D HN 0.038 nan 8.370 nan 0.000 0.455 369 L N 1.009 122.133 121.223 -0.165 0.000 2.043 369 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 369 L C 1.844 178.644 176.870 -0.117 0.000 1.075 369 L CA 1.846 56.610 54.840 -0.127 0.000 0.752 369 L CB -0.430 41.545 42.059 -0.139 0.000 0.891 369 L HN -0.030 nan 8.230 nan 0.000 0.432 370 K N -0.266 120.046 120.400 -0.147 0.000 2.280 370 K HA -0.182 4.137 4.320 -0.001 0.000 0.202 370 K C 1.802 178.347 176.600 -0.092 0.000 1.047 370 K CA 1.565 57.779 56.287 -0.122 0.000 0.942 370 K CB -0.137 32.275 32.500 -0.146 0.000 0.739 370 K HN 0.552 nan 8.250 nan 0.000 0.457 371 K N -0.030 120.315 120.400 -0.091 0.000 2.361 371 K HA 0.092 4.411 4.320 -0.001 0.000 0.194 371 K C 0.390 176.959 176.600 -0.053 0.000 1.032 371 K CA -0.178 56.069 56.287 -0.067 0.000 1.048 371 K CB 0.340 32.799 32.500 -0.068 0.000 0.842 371 K HN -0.175 nan 8.250 nan 0.000 0.526 372 R N 2.412 122.879 120.500 -0.054 0.000 2.641 372 R HA 0.208 4.548 4.340 -0.001 0.000 0.269 372 R C -2.327 173.953 176.300 -0.033 0.000 1.074 372 R CA -2.076 54.000 56.100 -0.040 0.000 1.133 372 R CB -0.374 29.902 30.300 -0.039 0.000 1.029 372 R HN 0.131 nan 8.270 nan 0.000 0.488 373 P HA 0.013 nan 4.420 nan 0.000 0.268 373 P C 0.973 178.260 177.300 -0.022 0.000 1.205 373 P CA -0.224 62.863 63.100 -0.022 0.000 0.771 373 P CB 0.433 32.123 31.700 -0.017 0.000 0.858 374 I N 3.075 123.633 120.570 -0.021 0.000 2.264 374 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 374 I C 1.726 177.832 176.117 -0.018 0.000 1.111 374 I CA 1.777 63.064 61.300 -0.022 0.000 1.382 374 I CB -0.307 37.680 38.000 -0.021 0.000 1.060 374 I HN 0.284 nan 8.210 nan 0.000 0.418 375 K N -0.004 120.387 120.400 -0.015 0.000 2.280 375 K HA -0.158 4.161 4.320 -0.001 0.000 0.202 375 K C 1.852 178.446 176.600 -0.010 0.000 1.047 375 K CA 1.262 57.542 56.287 -0.012 0.000 0.942 375 K CB -0.168 32.327 32.500 -0.010 0.000 0.739 375 K HN 0.494 nan 8.250 nan 0.000 0.457 376 E N 0.480 120.673 120.200 -0.012 0.000 2.358 376 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 376 E C 1.825 178.419 176.600 -0.009 0.000 1.010 376 E CA 0.204 56.599 56.400 -0.009 0.000 0.856 376 E CB 0.239 29.933 29.700 -0.011 0.000 0.795 376 E HN 0.034 nan 8.360 nan 0.000 0.504 377 V N 1.648 121.553 119.914 -0.014 0.000 2.255 377 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 377 V C -0.837 175.252 176.094 -0.007 0.000 1.051 377 V CA 2.052 64.342 62.300 -0.016 0.000 1.018 377 V CB -1.338 30.471 31.823 -0.024 0.000 0.641 377 V HN 0.215 nan 8.190 nan 0.000 0.445 378 P HA -0.181 nan 4.420 nan 0.000 0.215 378 P C 2.142 179.447 177.300 0.008 0.000 1.157 378 P CA 2.385 65.483 63.100 -0.004 0.000 0.874 378 P CB -0.212 31.484 31.700 -0.008 0.000 0.790 379 S N -1.228 114.479 115.700 0.011 0.000 2.371 379 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 379 S C 2.201 176.822 174.600 0.034 0.000 1.029 379 S CA 0.671 58.884 58.200 0.022 0.000 0.978 379 S CB -0.783 62.427 63.200 0.016 0.000 0.833 379 S HN -0.153 nan 8.310 nan 0.000 0.466 380 R N 1.259 121.774 120.500 0.025 0.000 2.096 380 R HA 0.099 4.439 4.340 -0.001 0.000 0.235 380 R C 2.305 178.639 176.300 0.056 0.000 1.127 380 R CA 1.267 57.386 56.100 0.032 0.000 0.968 380 R CB -1.685 28.620 30.300 0.007 0.000 0.861 380 R HN 0.458 nan 8.270 nan 0.000 0.440 381 V N 1.448 121.389 119.914 0.046 0.000 2.332 381 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 381 V C 2.445 178.621 176.094 0.136 0.000 1.055 381 V CA 1.736 64.078 62.300 0.071 0.000 1.038 381 V CB -0.376 31.465 31.823 0.031 0.000 0.651 381 V HN 0.305 nan 8.190 nan 0.000 0.450 382 Q N -0.212 119.655 119.800 0.110 0.000 2.124 382 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 382 Q C 2.198 178.327 176.000 0.216 0.000 0.977 382 Q CA 1.589 57.490 55.803 0.163 0.000 0.850 382 Q CB -0.354 28.442 28.738 0.097 0.000 0.901 382 Q HN 0.731 nan 8.270 nan 0.000 0.429 383 E N 0.334 120.621 120.200 0.146 0.000 2.058 383 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 383 E C 2.121 178.826 176.600 0.176 0.000 0.997 383 E CA 0.952 57.427 56.400 0.126 0.000 0.801 383 E CB -0.182 29.569 29.700 0.084 0.000 0.746 383 E HN 0.324 nan 8.360 nan 0.000 0.450 384 I N 0.669 121.383 120.570 0.240 0.000 2.252 384 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 384 I C 2.419 178.808 176.117 0.453 0.000 1.102 384 I CA 0.870 62.400 61.300 0.384 0.000 1.385 384 I CB -0.360 37.814 38.000 0.291 0.000 1.064 384 I HN 0.384 nan 8.210 nan 0.000 0.414 385 W N 2.052 123.465 121.300 0.190 0.000 2.355 385 W HA -0.224 4.436 4.660 -0.000 0.000 0.309 385 W C 2.324 178.910 176.519 0.111 0.000 1.206 385 W CA 1.344 58.781 57.345 0.154 0.000 1.284 385 W CB -0.250 29.273 29.460 0.104 0.000 1.145 385 W HN 0.193 nan 8.180 nan 0.000 0.502 386 Q N 0.502 120.369 119.800 0.112 0.000 2.135 386 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 386 Q C 1.869 177.773 176.000 -0.161 0.000 0.981 386 Q CA 2.171 57.944 55.803 -0.049 0.000 0.856 386 Q CB -0.628 28.141 28.738 0.052 0.000 0.902 386 Q HN 0.405 nan 8.270 nan 0.000 0.425 387 E N -0.513 119.590 120.200 -0.161 0.000 2.112 387 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 387 E C 1.023 177.260 176.600 -0.605 0.000 0.979 387 E CA 0.935 57.078 56.400 -0.429 0.000 0.814 387 E CB 0.058 29.392 29.700 -0.611 0.000 0.762 387 E HN 0.275 nan 8.360 nan 0.000 0.460 388 F N -1.592 118.317 119.950 -0.069 0.000 2.740 388 F HA 0.348 4.874 4.527 -0.002 0.000 0.304 388 F C 1.447 177.089 175.800 -0.264 0.000 1.098 388 F CA 0.043 57.981 58.000 -0.102 0.000 1.258 388 F CB 0.628 39.659 39.000 0.052 0.000 1.061 388 F HN -0.060 nan 8.300 nan 0.000 0.598 389 L N -1.476 119.573 121.223 -0.290 0.000 3.017 389 L HA 0.473 4.812 4.340 -0.001 0.000 0.265 389 L C 1.116 177.414 176.870 -0.954 0.000 1.128 389 L CA -0.045 54.462 54.840 -0.555 0.000 0.984 389 L CB -0.011 41.717 42.059 -0.552 0.000 1.464 389 L HN -0.075 nan 8.230 nan 0.000 0.556 390 A N 1.007 123.071 122.820 -1.260 0.000 2.366 390 A HA 0.385 4.705 4.320 -0.001 0.000 0.250 390 A C -2.211 175.155 177.584 -0.363 0.000 1.099 390 A CA -0.738 50.714 52.037 -0.975 0.000 0.794 390 A CB -0.769 17.833 19.000 -0.663 0.000 1.056 390 A HN -0.064 nan 8.150 nan 0.000 0.499 391 P HA 0.238 nan 4.420 nan 0.000 0.262 391 P C 0.847 178.092 177.300 -0.092 0.000 1.182 391 P CA 1.838 64.888 63.100 -0.082 0.000 0.761 391 P CB 0.351 32.042 31.700 -0.015 0.000 0.795 392 G N 2.269 111.018 108.800 -0.085 0.000 2.155 392 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 392 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 392 G C 0.475 175.313 174.900 -0.103 0.000 0.983 392 G CA -0.030 45.023 45.100 -0.078 0.000 0.676 392 G HN 0.869 nan 8.290 nan 0.000 0.528 393 A N 0.790 123.525 122.820 -0.143 0.000 2.566 393 A HA 0.503 4.823 4.320 -0.001 0.000 0.245 393 A C 0.282 177.775 177.584 -0.152 0.000 1.056 393 A CA 0.271 52.201 52.037 -0.177 0.000 0.757 393 A CB 0.394 19.256 19.000 -0.230 0.000 0.979 393 A HN 0.240 nan 8.150 nan 0.000 0.508 394 P HA -0.039 nan 4.420 nan 0.000 0.223 394 P C 0.467 177.681 177.300 -0.143 0.000 1.151 394 P CA 1.086 64.104 63.100 -0.137 0.000 0.787 394 P CB 0.265 31.885 31.700 -0.135 0.000 0.788 395 S N -0.458 115.110 115.700 -0.219 0.000 2.457 395 S HA 0.492 4.961 4.470 -0.001 0.000 0.237 395 S C 0.498 175.079 174.600 -0.032 0.000 1.213 395 S CA -0.576 57.534 58.200 -0.150 0.000 1.218 395 S CB -0.084 62.922 63.200 -0.325 0.000 0.922 395 S HN 0.210 nan 8.310 nan 0.000 0.488 396 A N 2.296 125.088 122.820 -0.048 0.000 2.540 396 A HA 0.464 4.783 4.320 -0.001 0.000 0.239 396 A C 0.395 177.989 177.584 0.017 0.000 1.061 396 A CA -0.107 51.915 52.037 -0.026 0.000 0.758 396 A CB -0.341 18.633 19.000 -0.043 0.000 0.991 396 A HN 0.755 nan 8.150 nan 0.000 0.502 397 I N -0.515 120.046 120.570 -0.015 0.000 2.910 397 I HA 0.600 4.769 4.170 -0.001 0.000 0.310 397 I C -0.694 175.393 176.117 -0.050 0.000 1.043 397 I CA -1.295 59.968 61.300 -0.062 0.000 1.053 397 I CB 2.043 39.914 38.000 -0.216 0.000 1.242 397 I HN 0.408 nan 8.210 nan 0.000 0.452 398 N N 4.105 122.786 118.700 -0.031 0.000 2.421 398 N HA 0.657 5.396 4.740 -0.001 0.000 0.285 398 N C -1.027 174.482 175.510 -0.002 0.000 1.027 398 N CA -0.328 52.744 53.050 0.036 0.000 0.918 398 N CB 1.915 40.424 38.487 0.036 0.000 1.152 398 N HN 0.547 nan 8.380 nan 0.000 0.485 399 L N 0.577 121.851 121.223 0.086 0.000 2.319 399 L HA 0.452 4.791 4.340 -0.001 0.000 0.267 399 L C 0.402 177.353 176.870 0.136 0.000 1.011 399 L CA -1.277 53.586 54.840 0.039 0.000 0.818 399 L CB 1.384 43.374 42.059 -0.114 0.000 1.316 399 L HN 0.515 nan 8.230 nan 0.000 0.432 400 D N -0.173 120.276 120.400 0.082 0.000 2.400 400 D HA -0.053 4.586 4.640 -0.001 0.000 0.238 400 D C 0.922 177.299 176.300 0.127 0.000 1.157 400 D CA 0.116 54.166 54.000 0.084 0.000 0.889 400 D CB 1.166 41.998 40.800 0.053 0.000 1.199 400 D HN 0.634 nan 8.370 nan 0.000 0.436 401 S N 0.877 116.634 115.700 0.096 0.000 2.368 401 S HA -0.254 4.216 4.470 -0.001 0.000 0.225 401 S C 1.874 176.530 174.600 0.094 0.000 1.030 401 S CA 1.343 59.602 58.200 0.097 0.000 0.999 401 S CB -0.452 62.773 63.200 0.042 0.000 0.844 401 S HN 0.511 nan 8.310 nan 0.000 0.459 402 K N 1.950 122.383 120.400 0.056 0.000 2.009 402 K HA -0.116 4.203 4.320 -0.001 0.000 0.210 402 K C 2.755 179.376 176.600 0.036 0.000 1.049 402 K CA 1.998 58.302 56.287 0.028 0.000 0.929 402 K CB -1.419 31.090 32.500 0.016 0.000 0.714 402 K HN 0.804 nan 8.250 nan 0.000 0.440 403 S N -1.296 114.436 115.700 0.053 0.000 2.387 403 S HA -0.108 4.361 4.470 -0.001 0.000 0.226 403 S C 2.008 176.647 174.600 0.065 0.000 1.026 403 S CA 1.219 59.443 58.200 0.041 0.000 0.972 403 S CB -0.709 62.507 63.200 0.027 0.000 0.814 403 S HN 0.561 nan 8.310 nan 0.000 0.477 404 Y N 2.891 123.211 120.300 0.033 0.000 2.097 404 Y HA -0.115 4.434 4.550 -0.002 0.000 0.282 404 Y C 2.166 178.114 175.900 0.079 0.000 1.152 404 Y CA 1.914 60.055 58.100 0.069 0.000 1.136 404 Y CB -0.713 37.780 38.460 0.056 0.000 0.975 404 Y HN 0.279 nan 8.280 nan 0.000 0.498 405 D N -0.257 120.280 120.400 0.227 0.000 2.104 405 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 405 D C 2.107 178.417 176.300 0.016 0.000 0.994 405 D CA 1.581 55.650 54.000 0.115 0.000 0.830 405 D CB -0.268 40.524 40.800 -0.013 0.000 0.959 405 D HN 0.344 nan 8.370 nan 0.000 0.452 406 K N 0.072 120.441 120.400 -0.052 0.000 2.032 406 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 406 K C 2.218 178.811 176.600 -0.010 0.000 1.048 406 K CA 1.431 57.656 56.287 -0.103 0.000 0.927 406 K CB -0.354 32.108 32.500 -0.064 0.000 0.712 406 K HN 0.124 nan 8.250 nan 0.000 0.441 407 T N 0.833 115.419 114.554 0.053 0.000 2.652 407 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 407 T C 2.214 176.937 174.700 0.038 0.000 1.039 407 T CA 2.181 64.326 62.100 0.076 0.000 1.153 407 T CB -0.703 68.231 68.868 0.109 0.000 0.863 407 T HN 0.534 nan 8.240 nan 0.000 0.428 408 T N 1.033 115.653 114.554 0.110 0.000 2.720 408 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 408 T C 1.758 176.388 174.700 -0.116 0.000 1.037 408 T CA 1.398 63.464 62.100 -0.058 0.000 1.144 408 T CB -0.849 68.121 68.868 0.171 0.000 0.864 408 T HN 0.546 nan 8.240 nan 0.000 0.444 409 H N 1.470 120.445 119.070 -0.159 0.000 2.353 409 H HA -0.039 4.517 4.556 -0.001 0.000 0.300 409 H C 2.412 177.699 175.328 -0.069 0.000 1.090 409 H CA 1.553 57.487 56.048 -0.190 0.000 1.327 409 H CB -0.134 29.292 29.762 -0.560 0.000 1.383 409 H HN 0.382 nan 8.280 nan 0.000 0.508 410 N N 0.486 119.214 118.700 0.048 0.000 2.120 410 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 410 N C 2.136 177.615 175.510 -0.051 0.000 1.024 410 N CA 0.729 53.799 53.050 0.034 0.000 0.852 410 N CB -0.496 38.003 38.487 0.019 0.000 1.003 410 N HN 0.109 nan 8.380 nan 0.000 0.424 411 V N 1.516 121.325 119.914 -0.175 0.000 2.379 411 V HA -0.110 4.010 4.120 -0.001 0.000 0.245 411 V C 2.077 177.997 176.094 -0.289 0.000 1.044 411 V CA 1.355 63.469 62.300 -0.311 0.000 1.036 411 V CB -0.197 31.189 31.823 -0.728 0.000 0.664 411 V HN 0.247 nan 8.190 nan 0.000 0.453 412 K N -0.065 120.165 120.400 -0.283 0.000 2.314 412 K HA 0.092 4.411 4.320 -0.001 0.000 0.198 412 K C 0.483 177.024 176.600 -0.098 0.000 1.045 412 K CA 0.533 56.697 56.287 -0.206 0.000 0.988 412 K CB 0.259 32.626 32.500 -0.222 0.000 0.783 412 K HN 0.416 nan 8.250 nan 0.000 0.484 413 E N 1.098 121.277 120.200 -0.034 0.000 3.935 413 E HA 0.192 4.541 4.350 -0.001 0.000 0.226 413 E C -2.672 173.956 176.600 0.048 0.000 1.220 413 E CA -1.785 54.636 56.400 0.034 0.000 1.226 413 E CB 1.231 31.022 29.700 0.152 0.000 1.237 413 E HN 0.055 nan 8.360 nan 0.000 0.417 414 P HA 0.021 nan 4.420 nan 0.000 0.264 414 P C 1.092 178.387 177.300 -0.009 0.000 1.193 414 P CA 1.022 64.119 63.100 -0.005 0.000 0.763 414 P CB 0.894 32.579 31.700 -0.026 0.000 0.810 415 G N 3.675 112.469 108.800 -0.010 0.000 2.347 415 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.247 415 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.247 415 G C 1.378 176.243 174.900 -0.058 0.000 1.037 415 G CA 0.431 45.505 45.100 -0.042 0.000 0.622 415 G HN 0.598 nan 8.290 nan 0.000 0.521 416 R N -0.401 120.059 120.500 -0.066 0.000 2.152 416 R HA 0.040 4.379 4.340 -0.001 0.000 0.232 416 R C 1.308 177.363 176.300 -0.409 0.000 1.117 416 R CA 1.575 57.534 56.100 -0.235 0.000 0.981 416 R CB -0.188 29.917 30.300 -0.324 0.000 0.870 416 R HN 0.533 nan 8.270 nan 0.000 0.451 417 Y N -0.640 119.673 120.300 0.021 0.000 2.708 417 Y HA 0.189 4.739 4.550 -0.001 0.000 0.287 417 Y C 1.512 177.385 175.900 -0.043 0.000 1.145 417 Y CA -0.135 57.980 58.100 0.024 0.000 1.249 417 Y CB 0.683 39.165 38.460 0.037 0.000 1.152 417 Y HN -0.024 nan 8.280 nan 0.000 0.532 418 T N -0.215 114.291 114.554 -0.081 0.000 2.737 418 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 418 T C 0.831 175.273 174.700 -0.430 0.000 1.040 418 T CA 1.735 63.629 62.100 -0.343 0.000 1.142 418 T CB -0.328 68.151 68.868 -0.649 0.000 0.861 418 T HN 0.278 nan 8.240 nan 0.000 0.456 419 F N 0.713 120.682 119.950 0.033 0.000 2.668 419 F HA 0.368 4.894 4.527 -0.002 0.000 0.297 419 F C 1.761 177.595 175.800 0.056 0.000 1.124 419 F CA -0.839 57.181 58.000 0.033 0.000 1.353 419 F CB -0.241 38.769 39.000 0.016 0.000 0.992 419 F HN 0.158 nan 8.300 nan 0.000 0.524 420 E N 1.131 121.443 120.200 0.185 0.000 2.051 420 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 420 E C 1.088 177.761 176.600 0.122 0.000 0.991 420 E CA 2.098 58.599 56.400 0.170 0.000 0.799 420 E CB 0.102 29.900 29.700 0.163 0.000 0.748 420 E HN 0.314 nan 8.360 nan 0.000 0.449 421 D N 0.073 120.532 120.400 0.099 0.000 2.144 421 D HA -0.072 4.567 4.640 -0.001 0.000 0.200 421 D C 1.785 178.163 176.300 0.130 0.000 0.978 421 D CA 1.337 55.391 54.000 0.091 0.000 0.833 421 D CB -0.251 40.585 40.800 0.059 0.000 0.961 421 D HN 0.314 nan 8.370 nan 0.000 0.470 422 A N 0.556 123.463 122.820 0.144 0.000 1.877 422 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 422 A C 2.111 179.810 177.584 0.192 0.000 1.186 422 A CA 1.781 53.921 52.037 0.170 0.000 0.620 422 A CB -0.760 18.361 19.000 0.201 0.000 0.822 422 A HN 0.243 nan 8.150 nan 0.000 0.443 423 Q N -0.459 119.445 119.800 0.174 0.000 2.084 423 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 423 Q C 1.940 178.026 176.000 0.144 0.000 0.978 423 Q CA 1.789 57.675 55.803 0.139 0.000 0.844 423 Q CB -0.143 28.663 28.738 0.113 0.000 0.898 423 Q HN 0.794 nan 8.270 nan 0.000 0.426 424 E N -0.481 119.797 120.200 0.130 0.000 2.077 424 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 424 E C 2.072 178.777 176.600 0.175 0.000 0.989 424 E CA 1.006 57.480 56.400 0.123 0.000 0.800 424 E CB -0.295 29.456 29.700 0.086 0.000 0.746 424 E HN 0.485 nan 8.360 nan 0.000 0.452 425 H N 0.876 120.004 119.070 0.097 0.000 2.319 425 H HA -0.132 4.423 4.556 -0.002 0.000 0.299 425 H C 2.060 177.442 175.328 0.090 0.000 1.092 425 H CA 1.305 57.403 56.048 0.085 0.000 1.302 425 H CB 0.174 29.976 29.762 0.066 0.000 1.373 425 H HN 0.092 nan 8.280 nan 0.000 0.497 426 I N 0.538 121.190 120.570 0.136 0.000 2.315 426 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 426 I C 2.448 178.595 176.117 0.049 0.000 1.117 426 I CA 0.868 62.212 61.300 0.074 0.000 1.404 426 I CB -1.458 36.610 38.000 0.112 0.000 1.071 426 I HN 0.297 nan 8.210 nan 0.000 0.419 427 Y N 2.288 122.571 120.300 -0.027 0.000 2.128 427 Y HA -0.278 4.271 4.550 -0.001 0.000 0.284 427 Y C 2.594 178.458 175.900 -0.060 0.000 1.154 427 Y CA 1.963 60.041 58.100 -0.037 0.000 1.149 427 Y CB -0.178 38.269 38.460 -0.021 0.000 0.976 427 Y HN 0.032 nan 8.280 nan 0.000 0.505 428 K N -0.029 120.381 120.400 0.016 0.000 2.057 428 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 428 K C 2.085 178.585 176.600 -0.167 0.000 1.049 428 K CA 1.705 57.936 56.287 -0.093 0.000 0.931 428 K CB -0.308 32.164 32.500 -0.047 0.000 0.714 428 K HN 0.352 nan 8.250 nan 0.000 0.440 429 L N 0.433 121.538 121.223 -0.197 0.000 2.017 429 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 429 L C 2.539 179.344 176.870 -0.108 0.000 1.073 429 L CA 1.314 56.060 54.840 -0.157 0.000 0.745 429 L CB -0.346 41.619 42.059 -0.156 0.000 0.894 429 L HN 0.282 nan 8.230 nan 0.000 0.432 430 M N -0.606 118.925 119.600 -0.116 0.000 2.149 430 M HA -0.255 4.224 4.480 -0.001 0.000 0.261 430 M C 2.212 178.459 176.300 -0.088 0.000 1.064 430 M CA 1.709 56.954 55.300 -0.092 0.000 1.102 430 M CB -0.361 32.175 32.600 -0.108 0.000 1.369 430 M HN 0.148 nan 8.290 nan 0.000 0.408 431 K N -0.130 120.151 120.400 -0.197 0.000 2.209 431 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 431 K C 1.988 178.576 176.600 -0.019 0.000 1.048 431 K CA 1.741 57.942 56.287 -0.144 0.000 0.940 431 K CB -0.136 32.212 32.500 -0.253 0.000 0.729 431 K HN 0.404 nan 8.250 nan 0.000 0.451 432 S N -0.632 115.044 115.700 -0.041 0.000 2.517 432 S HA 0.001 4.470 4.470 -0.001 0.000 0.214 432 S C 1.087 175.681 174.600 -0.009 0.000 0.991 432 S CA 0.282 58.470 58.200 -0.020 0.000 0.906 432 S CB 0.455 63.634 63.200 -0.035 0.000 0.789 432 S HN 0.173 nan 8.310 nan 0.000 0.513 433 D N 0.673 121.070 120.400 -0.004 0.000 2.957 433 D HA 0.226 4.865 4.640 -0.001 0.000 0.175 433 D C 1.675 177.983 176.300 0.014 0.000 1.502 433 D CA 0.701 54.700 54.000 -0.001 0.000 1.524 433 D CB -0.019 40.777 40.800 -0.007 0.000 1.300 433 D HN 0.237 nan 8.370 nan 0.000 0.241 434 S N 0.047 115.760 115.700 0.021 0.000 2.359 434 S HA -0.191 4.278 4.470 -0.001 0.000 0.223 434 S C 1.913 176.569 174.600 0.093 0.000 1.039 434 S CA 1.567 59.790 58.200 0.039 0.000 1.042 434 S CB -0.570 62.643 63.200 0.020 0.000 0.915 434 S HN 0.419 nan 8.310 nan 0.000 0.439 435 Y N 3.439 123.727 120.300 -0.021 0.000 2.163 435 Y HA -0.014 4.536 4.550 -0.001 0.000 0.288 435 Y C -1.141 174.770 175.900 0.018 0.000 1.136 435 Y CA 0.995 59.107 58.100 0.019 0.000 1.147 435 Y CB -1.422 37.017 38.460 -0.035 0.000 0.987 435 Y HN 0.215 nan 8.280 nan 0.000 0.509 436 P HA -0.167 nan 4.420 nan 0.000 0.216 436 P C 1.223 178.403 177.300 -0.199 0.000 1.150 436 P CA 2.110 65.061 63.100 -0.249 0.000 0.837 436 P CB -0.132 31.512 31.700 -0.093 0.000 0.786 437 R N -1.833 118.614 120.500 -0.089 0.000 2.096 437 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 437 R C 2.248 178.534 176.300 -0.023 0.000 1.127 437 R CA 1.204 57.279 56.100 -0.043 0.000 0.968 437 R CB -0.985 29.319 30.300 0.006 0.000 0.861 437 R HN 0.188 nan 8.270 nan 0.000 0.440 438 F N 1.643 121.477 119.950 -0.192 0.000 2.102 438 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 438 F C 1.928 177.543 175.800 -0.308 0.000 1.105 438 F CA 1.209 59.093 58.000 -0.193 0.000 1.239 438 F CB -0.207 38.695 39.000 -0.164 0.000 0.991 438 F HN -0.147 nan 8.300 nan 0.000 0.474 439 I N 0.681 120.802 120.570 -0.748 0.000 2.361 439 I HA -0.228 3.941 4.170 -0.001 0.000 0.251 439 I C 2.308 178.153 176.117 -0.454 0.000 1.133 439 I CA 1.326 62.045 61.300 -0.969 0.000 1.413 439 I CB -1.302 36.167 38.000 -0.884 0.000 1.073 439 I HN 0.221 nan 8.210 nan 0.000 0.424 440 R N 0.685 121.019 120.500 -0.276 0.000 2.275 440 R HA 0.018 4.357 4.340 -0.001 0.000 0.199 440 R C 1.119 177.378 176.300 -0.068 0.000 0.989 440 R CA 0.122 56.145 56.100 -0.129 0.000 1.016 440 R CB -0.019 30.222 30.300 -0.098 0.000 0.918 440 R HN 0.411 nan 8.270 nan 0.000 0.473 441 S N 0.005 115.663 115.700 -0.070 0.000 2.585 441 S HA -0.003 4.466 4.470 -0.001 0.000 0.273 441 S C 1.430 176.042 174.600 0.020 0.000 1.339 441 S CA -0.194 58.008 58.200 0.004 0.000 1.028 441 S CB 1.722 64.966 63.200 0.074 0.000 0.906 441 S HN 0.231 nan 8.310 nan 0.000 0.528 442 S N 2.274 117.989 115.700 0.025 0.000 2.382 442 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 442 S C 2.042 176.658 174.600 0.026 0.000 1.027 442 S CA 0.805 59.015 58.200 0.017 0.000 0.991 442 S CB -1.298 61.910 63.200 0.014 0.000 0.823 442 S HN 1.171 nan 8.310 nan 0.000 0.469 443 A N 0.916 123.775 122.820 0.065 0.000 1.883 443 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 443 A C 2.115 179.747 177.584 0.079 0.000 1.186 443 A CA 1.733 53.827 52.037 0.095 0.000 0.624 443 A CB -1.350 17.755 19.000 0.175 0.000 0.822 443 A HN 0.715 nan 8.150 nan 0.000 0.444 444 Y N 0.137 120.373 120.300 -0.107 0.000 2.220 444 Y HA -0.173 4.377 4.550 -0.002 0.000 0.291 444 Y C 2.536 178.341 175.900 -0.159 0.000 1.129 444 Y CA 1.995 59.947 58.100 -0.246 0.000 1.161 444 Y CB -0.151 37.925 38.460 -0.639 0.000 0.997 444 Y HN 0.290 nan 8.280 nan 0.000 0.522 445 Q N 0.726 120.452 119.800 -0.123 0.000 2.135 445 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 445 Q C 1.999 177.899 176.000 -0.167 0.000 0.981 445 Q CA 1.958 57.664 55.803 -0.161 0.000 0.856 445 Q CB -0.334 28.368 28.738 -0.060 0.000 0.902 445 Q HN 0.686 nan 8.270 nan 0.000 0.425 446 E N 0.120 120.253 120.200 -0.111 0.000 2.107 446 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 446 E C 2.130 178.664 176.600 -0.110 0.000 0.982 446 E CA 0.391 56.741 56.400 -0.084 0.000 0.809 446 E CB -0.035 29.642 29.700 -0.037 0.000 0.756 446 E HN 0.262 nan 8.360 nan 0.000 0.459 447 L N 0.737 121.869 121.223 -0.152 0.000 2.141 447 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 447 L C 2.366 179.096 176.870 -0.234 0.000 1.094 447 L CA 0.664 55.405 54.840 -0.165 0.000 0.763 447 L CB -0.222 41.745 42.059 -0.153 0.000 0.908 447 L HN 0.167 nan 8.230 nan 0.000 0.437 448 L N -0.917 120.092 121.223 -0.356 0.000 1.988 448 L HA -0.249 4.091 4.340 -0.001 0.000 0.207 448 L C 2.686 179.457 176.870 -0.164 0.000 1.071 448 L CA 1.301 55.957 54.840 -0.306 0.000 0.744 448 L CB -0.478 41.364 42.059 -0.361 0.000 0.893 448 L HN 0.300 nan 8.230 nan 0.000 0.433 449 Q N -0.424 119.295 119.800 -0.134 0.000 2.007 449 Q HA -0.235 4.104 4.340 -0.001 0.000 0.214 449 Q C 0.516 176.476 176.000 -0.066 0.000 1.031 449 Q CA 1.855 57.608 55.803 -0.084 0.000 0.886 449 Q CB -0.197 28.500 28.738 -0.069 0.000 0.992 449 Q HN 0.633 nan 8.270 nan 0.000 0.415 450 A N 0.000 122.782 122.820 -0.063 0.000 2.254 450 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 450 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 450 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486