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 2xaj_1_B DATA FIRST_RESID 308 DATA SEQUENCE RKPPKGMFLS QEDVEAVSAN ATAATTVLRQ LDMELVSVKR QIQNIKQTNS DATA SEQUENCE ALKEKLDGGI EPYRLPEVIQ KCNARWTTEE QLLAVQAIRK YGRDFQAISD DATA SEQUENCE VIGNKSVVQV KNFFVNYRRR FNIDEVLQEW EAE 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 308 R HA 0.000 nan 4.340 nan 0.000 0.208 308 R C 0.000 176.283 176.300 -0.029 0.000 0.893 308 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 308 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 309 K N 1.130 121.507 120.400 -0.038 0.000 2.443 309 K HA 0.554 4.874 4.320 0.000 0.000 0.251 309 K C -2.563 174.000 176.600 -0.061 0.000 0.972 309 K CA -1.670 54.584 56.287 -0.054 0.000 0.833 309 K CB 1.950 34.411 32.500 -0.065 0.000 1.317 309 K HN -0.124 nan 8.250 nan 0.000 0.441 310 P HA 0.117 nan 4.420 nan 0.000 0.269 310 P C -2.624 174.624 177.300 -0.087 0.000 1.209 310 P CA -0.990 62.063 63.100 -0.079 0.000 0.776 310 P CB -0.311 31.324 31.700 -0.109 0.000 0.876 311 P HA 0.102 nan 4.420 nan 0.000 0.265 311 P C -0.312 176.943 177.300 -0.075 0.000 1.222 311 P CA 0.059 63.126 63.100 -0.055 0.000 0.767 311 P CB 0.256 31.936 31.700 -0.033 0.000 0.801 312 K N 2.275 122.624 120.400 -0.085 0.000 2.511 312 K HA 0.231 4.551 4.320 0.000 0.000 0.280 312 K C 1.431 177.981 176.600 -0.083 0.000 1.008 312 K CA 1.456 57.671 56.287 -0.120 0.000 1.050 312 K CB -0.187 32.253 32.500 -0.099 0.000 0.889 312 K HN 0.783 nan 8.250 nan 0.000 0.484 313 G N 2.511 111.240 108.800 -0.120 0.000 2.612 313 G HA2 -0.227 3.734 3.960 0.000 0.000 0.200 313 G HA3 -0.227 3.734 3.960 0.000 0.000 0.200 313 G C -0.187 174.759 174.900 0.077 0.000 1.053 313 G CA -0.465 44.649 45.100 0.024 0.000 0.707 313 G HN 0.485 nan 8.290 nan 0.000 0.497 314 M N 1.253 120.834 119.600 -0.031 0.000 2.211 314 M HA 0.711 5.191 4.480 0.000 0.000 0.356 314 M C -0.948 175.294 176.300 -0.097 0.000 1.216 314 M CA -0.096 55.221 55.300 0.029 0.000 1.134 314 M CB 0.373 32.971 32.600 -0.004 0.000 1.564 314 M HN 0.101 nan 8.290 nan 0.000 0.463 315 F N 5.041 124.991 119.950 0.000 0.000 2.467 315 F HA 0.611 5.138 4.527 0.000 0.000 0.336 315 F C -0.847 174.953 175.800 0.000 0.000 1.123 315 F CA -0.525 57.475 58.000 0.000 0.000 0.964 315 F CB 1.019 40.020 39.000 0.000 0.000 1.136 315 F HN 0.305 nan 8.300 nan 0.000 0.447 316 L N 3.175 124.469 121.223 0.118 0.000 2.549 316 L HA 0.238 4.578 4.340 0.000 0.000 0.260 316 L C -0.236 176.667 176.870 0.054 0.000 1.109 316 L CA -0.346 54.537 54.840 0.072 0.000 0.900 316 L CB 1.396 43.473 42.059 0.029 0.000 1.119 316 L HN 0.519 nan 8.230 nan 0.000 0.471 317 S N 0.362 116.106 115.700 0.075 0.000 2.580 317 S HA 0.159 4.629 4.470 0.000 0.000 0.274 317 S C 1.051 175.671 174.600 0.034 0.000 1.329 317 S CA -0.084 58.147 58.200 0.052 0.000 1.036 317 S CB 1.652 64.888 63.200 0.060 0.000 0.919 317 S HN 0.634 nan 8.310 nan 0.000 0.515 318 Q N 2.634 122.447 119.800 0.023 0.000 2.012 318 Q HA -0.236 4.105 4.340 0.000 0.000 0.211 318 Q C 1.918 177.929 176.000 0.018 0.000 1.009 318 Q CA 2.854 58.667 55.803 0.017 0.000 0.866 318 Q CB -0.724 28.021 28.738 0.012 0.000 0.945 318 Q HN 0.927 nan 8.270 nan 0.000 0.414 319 E N -0.705 119.506 120.200 0.019 0.000 2.130 319 E HA -0.249 4.101 4.350 0.000 0.000 0.196 319 E C 1.192 177.803 176.600 0.019 0.000 0.998 319 E CA 1.625 58.035 56.400 0.017 0.000 0.806 319 E CB -0.154 29.557 29.700 0.018 0.000 0.738 319 E HN 0.470 nan 8.360 nan 0.000 0.459 320 D N -0.319 120.096 120.400 0.026 0.000 2.183 320 D HA -0.103 4.537 4.640 0.000 0.000 0.203 320 D C 2.058 178.372 176.300 0.023 0.000 0.969 320 D CA 0.853 54.869 54.000 0.027 0.000 0.842 320 D CB 0.015 40.839 40.800 0.041 0.000 0.957 320 D HN 0.123 nan 8.370 nan 0.000 0.484 321 V N 1.335 121.262 119.914 0.022 0.000 2.270 321 V HA -0.199 3.921 4.120 0.000 0.000 0.245 321 V C 2.049 178.151 176.094 0.013 0.000 1.043 321 V CA 1.502 63.813 62.300 0.018 0.000 1.014 321 V CB -0.695 31.138 31.823 0.017 0.000 0.645 321 V HN 0.192 nan 8.190 nan 0.000 0.447 322 E N 0.950 121.157 120.200 0.012 0.000 2.331 322 E HA -0.164 4.186 4.350 0.000 0.000 0.199 322 E C 2.064 178.669 176.600 0.008 0.000 1.008 322 E CA 1.181 57.586 56.400 0.009 0.000 0.843 322 E CB -0.281 29.424 29.700 0.008 0.000 0.761 322 E HN 0.647 nan 8.360 nan 0.000 0.507 323 A N 0.614 123.440 122.820 0.010 0.000 2.044 323 A HA 0.033 4.353 4.320 0.000 0.000 0.213 323 A C 2.084 179.672 177.584 0.007 0.000 1.169 323 A CA 0.265 52.307 52.037 0.008 0.000 0.724 323 A CB 0.383 19.388 19.000 0.009 0.000 0.840 323 A HN 0.125 nan 8.150 nan 0.000 0.463 324 V N 0.603 120.523 119.914 0.009 0.000 3.621 324 V HA 0.021 4.141 4.120 0.000 0.000 0.285 324 V C 1.814 177.912 176.094 0.007 0.000 1.346 324 V CA 1.257 63.562 62.300 0.008 0.000 1.104 324 V CB -0.265 31.564 31.823 0.010 0.000 0.913 324 V HN 0.635 nan 8.190 nan 0.000 0.432 325 S N 0.343 116.048 115.700 0.007 0.000 2.641 325 S HA 0.260 4.730 4.470 0.000 0.000 0.239 325 S C 2.161 176.764 174.600 0.005 0.000 1.081 325 S CA 0.644 58.848 58.200 0.006 0.000 0.904 325 S CB 0.016 63.219 63.200 0.006 0.000 0.803 325 S HN 0.541 nan 8.310 nan 0.000 0.510 326 A N 3.437 126.260 122.820 0.005 0.000 1.698 326 A HA -0.368 3.952 4.320 0.000 0.000 0.304 326 A C 1.043 178.629 177.584 0.003 0.000 3.354 326 A CA 2.706 54.745 52.037 0.004 0.000 0.884 326 A CB -1.938 17.065 19.000 0.004 0.000 0.798 326 A HN 0.978 nan 8.150 nan 0.000 0.543 327 N N -4.650 114.052 118.700 0.003 0.000 3.439 327 N HA 0.672 5.412 4.740 0.000 0.000 0.343 327 N C 0.695 176.207 175.510 0.003 0.000 1.597 327 N CA 0.316 53.368 53.050 0.003 0.000 0.733 327 N CB 0.362 38.850 38.487 0.002 0.000 1.973 327 N HN 0.485 nan 8.380 nan 0.000 0.646 328 A N -0.904 121.918 122.820 0.002 0.000 1.908 328 A HA -0.040 4.281 4.320 0.000 0.000 0.218 328 A C 1.355 178.941 177.584 0.002 0.000 1.181 328 A CA 2.359 54.397 52.037 0.002 0.000 0.627 328 A CB -1.284 17.717 19.000 0.002 0.000 0.818 328 A HN 0.880 nan 8.150 nan 0.000 0.445 329 T N -4.635 109.921 114.554 0.002 0.000 3.393 329 T HA 0.601 4.951 4.350 0.000 0.000 0.298 329 T C 1.127 175.828 174.700 0.002 0.000 1.004 329 T CA 0.577 62.678 62.100 0.002 0.000 0.956 329 T CB 0.317 69.186 68.868 0.001 0.000 1.182 329 T HN 0.531 nan 8.240 nan 0.000 0.497 330 A N 1.707 124.528 122.820 0.002 0.000 1.948 330 A HA 0.193 4.513 4.320 0.000 0.000 0.220 330 A C 2.634 180.219 177.584 0.002 0.000 1.177 330 A CA 1.966 54.004 52.037 0.002 0.000 0.636 330 A CB -1.387 17.615 19.000 0.003 0.000 0.815 330 A HN 0.952 nan 8.150 nan 0.000 0.449 331 A N -0.319 122.503 122.820 0.003 0.000 1.970 331 A HA -0.328 3.992 4.320 0.000 0.000 0.227 331 A C 2.363 179.949 177.584 0.002 0.000 1.568 331 A CA 3.638 55.677 52.037 0.003 0.000 0.813 331 A CB -1.733 17.269 19.000 0.003 0.000 0.833 331 A HN 1.001 nan 8.150 nan 0.000 0.492 332 T N -3.980 110.574 114.554 0.001 0.000 3.088 332 T HA 0.071 4.421 4.350 0.000 0.000 0.259 332 T C 1.617 176.316 174.700 -0.001 0.000 1.122 332 T CA 1.422 63.522 62.100 -0.000 0.000 1.095 332 T CB -0.364 68.504 68.868 -0.000 0.000 0.930 332 T HN 0.426 nan 8.240 nan 0.000 0.508 333 T N 2.320 116.874 114.554 -0.001 0.000 2.588 333 T HA -0.076 4.274 4.350 0.000 0.000 0.261 333 T C 2.128 176.826 174.700 -0.002 0.000 1.069 333 T CA 1.490 63.589 62.100 -0.001 0.000 1.172 333 T CB -0.618 68.249 68.868 -0.001 0.000 0.863 333 T HN 0.198 nan 8.240 nan 0.000 0.408 334 V N 1.852 121.765 119.914 -0.002 0.000 2.332 334 V HA -0.128 3.993 4.120 0.000 0.000 0.248 334 V C 2.523 178.614 176.094 -0.005 0.000 1.055 334 V CA 1.416 63.714 62.300 -0.003 0.000 1.038 334 V CB -0.708 31.114 31.823 -0.001 0.000 0.651 334 V HN 0.461 nan 8.190 nan 0.000 0.450 335 L N -0.790 120.431 121.223 -0.004 0.000 2.349 335 L HA -0.178 4.162 4.340 0.000 0.000 0.220 335 L C 2.653 179.519 176.870 -0.007 0.000 1.130 335 L CA 1.469 56.305 54.840 -0.006 0.000 0.791 335 L CB -0.465 41.591 42.059 -0.004 0.000 0.918 335 L HN 0.316 nan 8.230 nan 0.000 0.444 336 R N -1.062 119.435 120.500 -0.006 0.000 2.175 336 R HA -0.055 4.285 4.340 0.000 0.000 0.202 336 R C 2.141 178.438 176.300 -0.006 0.000 1.018 336 R CA 0.207 56.304 56.100 -0.006 0.000 1.029 336 R CB 0.172 30.470 30.300 -0.004 0.000 0.959 336 R HN 0.177 nan 8.270 nan 0.000 0.480 337 Q N 0.816 120.612 119.800 -0.006 0.000 2.112 337 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 337 Q C 1.915 177.910 176.000 -0.009 0.000 0.987 337 Q CA 1.537 57.336 55.803 -0.007 0.000 0.858 337 Q CB -0.076 28.659 28.738 -0.006 0.000 0.905 337 Q HN 0.297 nan 8.270 nan 0.000 0.420 338 L N -0.468 120.749 121.223 -0.011 0.000 2.131 338 L HA -0.114 4.226 4.340 0.000 0.000 0.206 338 L C 1.712 178.574 176.870 -0.013 0.000 1.087 338 L CA 0.875 55.707 54.840 -0.014 0.000 0.767 338 L CB -0.495 41.553 42.059 -0.018 0.000 0.917 338 L HN 0.175 nan 8.230 nan 0.000 0.441 339 D N 0.183 120.576 120.400 -0.011 0.000 2.104 339 D HA -0.191 4.449 4.640 0.000 0.000 0.194 339 D C 2.314 178.609 176.300 -0.009 0.000 0.994 339 D CA 1.419 55.413 54.000 -0.010 0.000 0.830 339 D CB 0.027 40.822 40.800 -0.008 0.000 0.959 339 D HN 0.160 nan 8.370 nan 0.000 0.452 340 M N -0.038 119.557 119.600 -0.008 0.000 2.101 340 M HA -0.113 4.367 4.480 0.000 0.000 0.259 340 M C 2.038 178.334 176.300 -0.008 0.000 1.083 340 M CA 1.061 56.357 55.300 -0.007 0.000 1.114 340 M CB -0.314 32.282 32.600 -0.006 0.000 1.281 340 M HN -0.083 nan 8.290 nan 0.000 0.422 341 E N 0.581 120.776 120.200 -0.008 0.000 2.368 341 E HA -0.297 4.054 4.350 0.000 0.000 0.222 341 E C 1.756 178.350 176.600 -0.011 0.000 1.099 341 E CA 1.738 58.132 56.400 -0.009 0.000 0.885 341 E CB -0.499 29.195 29.700 -0.011 0.000 0.754 341 E HN 0.402 nan 8.360 nan 0.000 0.466 342 L N -0.479 120.737 121.223 -0.012 0.000 2.022 342 L HA -0.066 4.274 4.340 0.000 0.000 0.204 342 L C 2.462 179.325 176.870 -0.010 0.000 1.076 342 L CA 1.092 55.925 54.840 -0.012 0.000 0.749 342 L CB -0.616 41.435 42.059 -0.014 0.000 0.903 342 L HN -0.058 nan 8.230 nan 0.000 0.439 343 V N -0.260 119.648 119.914 -0.009 0.000 2.380 343 V HA -0.312 3.808 4.120 0.000 0.000 0.251 343 V C 2.761 178.851 176.094 -0.007 0.000 1.063 343 V CA 2.116 64.412 62.300 -0.008 0.000 1.055 343 V CB -0.399 31.420 31.823 -0.007 0.000 0.657 343 V HN 0.819 nan 8.190 nan 0.000 0.455 344 S N -1.792 113.904 115.700 -0.007 0.000 2.584 344 S HA -0.074 4.396 4.470 0.000 0.000 0.240 344 S C 1.462 176.058 174.600 -0.007 0.000 0.975 344 S CA 1.626 59.822 58.200 -0.006 0.000 0.949 344 S CB 0.247 63.443 63.200 -0.006 0.000 0.761 344 S HN 0.416 nan 8.310 nan 0.000 0.536 345 V N 0.447 120.357 119.914 -0.008 0.000 2.911 345 V HA 0.167 4.288 4.120 0.000 0.000 0.237 345 V C 2.291 178.381 176.094 -0.008 0.000 1.156 345 V CA 0.625 62.920 62.300 -0.008 0.000 1.180 345 V CB -0.254 31.563 31.823 -0.010 0.000 0.932 345 V HN 0.314 nan 8.190 nan 0.000 0.483 346 K N 1.010 121.405 120.400 -0.008 0.000 2.089 346 K HA -0.287 4.033 4.320 0.000 0.000 0.210 346 K C 2.205 178.802 176.600 -0.006 0.000 1.048 346 K CA 2.298 58.581 56.287 -0.007 0.000 0.926 346 K CB -0.305 32.191 32.500 -0.008 0.000 0.714 346 K HN 0.531 nan 8.250 nan 0.000 0.448 347 R N 1.064 121.560 120.500 -0.006 0.000 2.075 347 R HA -0.153 4.187 4.340 0.000 0.000 0.232 347 R C 2.139 178.437 176.300 -0.005 0.000 1.126 347 R CA 1.647 57.744 56.100 -0.005 0.000 0.963 347 R CB -0.391 29.906 30.300 -0.005 0.000 0.858 347 R HN 0.168 nan 8.270 nan 0.000 0.435 348 Q N 0.431 120.228 119.800 -0.005 0.000 2.369 348 Q HA -0.023 4.317 4.340 0.000 0.000 0.206 348 Q C 1.932 177.928 176.000 -0.005 0.000 0.963 348 Q CA 0.719 56.519 55.803 -0.005 0.000 0.894 348 Q CB 0.083 28.818 28.738 -0.005 0.000 0.965 348 Q HN 0.522 nan 8.270 nan 0.000 0.475 349 I N 0.432 120.999 120.570 -0.005 0.000 2.315 349 I HA -0.287 3.884 4.170 0.000 0.000 0.248 349 I C 2.306 178.420 176.117 -0.005 0.000 1.117 349 I CA 0.989 62.286 61.300 -0.005 0.000 1.404 349 I CB 0.094 38.091 38.000 -0.006 0.000 1.071 349 I HN 0.229 nan 8.210 nan 0.000 0.419 350 Q N 0.680 120.477 119.800 -0.005 0.000 1.993 350 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 350 Q C 1.966 177.963 176.000 -0.004 0.000 0.984 350 Q CA 1.852 57.653 55.803 -0.004 0.000 0.837 350 Q CB -0.416 28.320 28.738 -0.004 0.000 0.902 350 Q HN 0.391 nan 8.270 nan 0.000 0.423 351 N N -0.412 118.286 118.700 -0.004 0.000 2.027 351 N HA -0.224 4.516 4.740 0.000 0.000 0.200 351 N C 1.479 176.986 175.510 -0.004 0.000 1.042 351 N CA 1.837 54.885 53.050 -0.004 0.000 0.871 351 N CB -0.226 38.258 38.487 -0.004 0.000 1.063 351 N HN 0.221 nan 8.380 nan 0.000 0.438 352 I N 0.961 121.528 120.570 -0.004 0.000 3.176 352 I HA -0.112 4.059 4.170 0.000 0.000 0.275 352 I C 2.190 178.305 176.117 -0.004 0.000 1.298 352 I CA 0.761 62.059 61.300 -0.004 0.000 1.445 352 I CB -0.031 37.966 38.000 -0.004 0.000 1.075 352 I HN 0.140 nan 8.210 nan 0.000 0.482 353 K N -0.308 120.089 120.400 -0.004 0.000 2.323 353 K HA -0.073 4.247 4.320 0.000 0.000 0.197 353 K C 2.009 178.606 176.600 -0.004 0.000 1.043 353 K CA 0.509 56.793 56.287 -0.004 0.000 0.997 353 K CB 0.309 32.806 32.500 -0.004 0.000 0.807 353 K HN 0.195 nan 8.250 nan 0.000 0.497 354 Q N -0.521 119.276 119.800 -0.004 0.000 2.107 354 Q HA -0.004 4.336 4.340 0.000 0.000 0.195 354 Q C 1.680 177.677 176.000 -0.004 0.000 0.964 354 Q CA 1.614 57.415 55.803 -0.004 0.000 0.833 354 Q CB 0.068 28.804 28.738 -0.003 0.000 0.910 354 Q HN 0.103 nan 8.270 nan 0.000 0.465 355 T N 1.227 115.779 114.554 -0.004 0.000 2.653 355 T HA -0.196 4.154 4.350 0.000 0.000 0.268 355 T C 1.477 176.175 174.700 -0.005 0.000 1.035 355 T CA 1.705 63.802 62.100 -0.004 0.000 1.154 355 T CB -0.429 68.437 68.868 -0.004 0.000 0.862 355 T HN 0.293 nan 8.240 nan 0.000 0.441 356 N N 0.475 119.172 118.700 -0.005 0.000 2.166 356 N HA -0.059 4.681 4.740 0.000 0.000 0.186 356 N C 2.065 177.572 175.510 -0.006 0.000 1.019 356 N CA 1.277 54.324 53.050 -0.005 0.000 0.856 356 N CB -0.450 38.033 38.487 -0.005 0.000 0.993 356 N HN 0.388 nan 8.380 nan 0.000 0.426 357 S N -0.292 115.405 115.700 -0.005 0.000 2.387 357 S HA 0.055 4.525 4.470 0.000 0.000 0.226 357 S C 1.950 176.547 174.600 -0.005 0.000 1.026 357 S CA 1.060 59.257 58.200 -0.005 0.000 0.972 357 S CB -0.212 62.986 63.200 -0.004 0.000 0.814 357 S HN 0.322 nan 8.310 nan 0.000 0.477 358 A N 2.110 124.927 122.820 -0.005 0.000 1.873 358 A HA 0.152 4.472 4.320 0.000 0.000 0.215 358 A C 2.228 179.809 177.584 -0.006 0.000 1.186 358 A CA 1.375 53.409 52.037 -0.005 0.000 0.616 358 A CB -0.901 18.096 19.000 -0.004 0.000 0.823 358 A HN 0.590 nan 8.150 nan 0.000 0.442 359 L N -0.907 120.312 121.223 -0.007 0.000 2.261 359 L HA -0.193 4.147 4.340 0.000 0.000 0.216 359 L C 2.378 179.241 176.870 -0.011 0.000 1.114 359 L CA 1.554 56.389 54.840 -0.009 0.000 0.777 359 L CB -0.580 41.474 42.059 -0.009 0.000 0.910 359 L HN 0.397 nan 8.230 nan 0.000 0.440 360 K N 0.026 120.420 120.400 -0.010 0.000 2.228 360 K HA -0.146 4.174 4.320 0.000 0.000 0.202 360 K C 2.018 178.610 176.600 -0.012 0.000 1.051 360 K CA 0.742 57.022 56.287 -0.012 0.000 0.960 360 K CB 0.120 32.614 32.500 -0.010 0.000 0.743 360 K HN 0.271 nan 8.250 nan 0.000 0.458 361 E N 1.029 121.223 120.200 -0.010 0.000 2.112 361 E HA -0.153 4.197 4.350 0.000 0.000 0.190 361 E C 1.562 178.155 176.600 -0.011 0.000 0.979 361 E CA 1.006 57.401 56.400 -0.009 0.000 0.814 361 E CB 0.289 29.986 29.700 -0.006 0.000 0.762 361 E HN 0.063 nan 8.360 nan 0.000 0.460 362 K N 0.409 120.802 120.400 -0.012 0.000 2.020 362 K HA -0.122 4.198 4.320 0.000 0.000 0.212 362 K C 1.946 178.531 176.600 -0.025 0.000 1.050 362 K CA 1.354 57.632 56.287 -0.015 0.000 0.929 362 K CB -0.159 32.333 32.500 -0.014 0.000 0.714 362 K HN 0.161 nan 8.250 nan 0.000 0.443 363 L N 1.048 122.254 121.223 -0.029 0.000 2.549 363 L HA -0.119 4.221 4.340 0.000 0.000 0.230 363 L C 0.220 177.066 176.870 -0.041 0.000 1.162 363 L CA 0.238 55.054 54.840 -0.041 0.000 0.834 363 L CB -0.612 41.425 42.059 -0.036 0.000 0.947 363 L HN 0.266 nan 8.230 nan 0.000 0.452 364 D N 0.103 120.486 120.400 -0.028 0.000 2.363 364 D HA 0.294 4.934 4.640 0.000 0.000 0.263 364 D C 0.951 177.236 176.300 -0.025 0.000 1.258 364 D CA 1.172 55.158 54.000 -0.022 0.000 0.907 364 D CB 0.530 41.323 40.800 -0.012 0.000 1.107 364 D HN 0.262 nan 8.370 nan 0.000 0.495 365 G N 2.133 110.916 108.800 -0.028 0.000 2.738 365 G HA2 0.076 4.036 3.960 0.000 0.000 0.195 365 G HA3 0.076 4.036 3.960 0.000 0.000 0.195 365 G C 0.890 175.760 174.900 -0.050 0.000 1.001 365 G CA 0.092 45.175 45.100 -0.029 0.000 0.759 365 G HN 1.235 nan 8.290 nan 0.000 0.494 366 G N 0.646 109.408 108.800 -0.064 0.000 2.574 366 G HA2 -0.098 3.863 3.960 0.000 0.000 0.282 366 G HA3 -0.098 3.863 3.960 0.000 0.000 0.282 366 G C 0.906 175.717 174.900 -0.147 0.000 1.257 366 G CA 1.180 46.233 45.100 -0.078 0.000 0.956 366 G HN 1.796 nan 8.290 nan 0.000 0.560 367 I N -2.636 117.851 120.570 -0.138 0.000 3.856 367 I HA 0.461 4.631 4.170 0.000 0.000 0.330 367 I C 1.388 177.459 176.117 -0.077 0.000 1.546 367 I CA 0.086 61.246 61.300 -0.234 0.000 1.132 367 I CB 0.742 38.630 38.000 -0.187 0.000 1.157 367 I HN 0.251 nan 8.210 nan 0.000 0.440 368 E N 2.470 122.662 120.200 -0.012 0.000 2.077 368 E HA -0.093 4.257 4.350 0.000 0.000 0.193 368 E C -0.441 176.246 176.600 0.145 0.000 0.989 368 E CA 1.426 57.860 56.400 0.056 0.000 0.800 368 E CB -1.722 27.999 29.700 0.035 0.000 0.746 368 E HN 0.483 nan 8.360 nan 0.000 0.452 369 P HA -0.074 nan 4.420 nan 0.000 0.236 369 P C 0.284 177.803 177.300 0.364 0.000 1.172 369 P CA 0.985 64.268 63.100 0.305 0.000 0.759 369 P CB -0.313 31.596 31.700 0.349 0.000 0.843 370 Y N -2.418 117.885 120.300 0.004 0.000 2.527 370 Y HA 0.251 4.801 4.550 0.000 0.000 0.247 370 Y C 1.239 177.142 175.900 0.006 0.000 1.138 370 Y CA -0.929 57.174 58.100 0.005 0.000 1.228 370 Y CB 0.663 39.126 38.460 0.006 0.000 1.252 370 Y HN -0.248 nan 8.280 nan 0.000 0.531 371 R N 1.930 122.527 120.500 0.162 0.000 2.308 371 R HA 0.410 4.751 4.340 0.000 0.000 0.305 371 R C -1.128 175.208 176.300 0.059 0.000 1.053 371 R CA -0.266 55.889 56.100 0.091 0.000 0.957 371 R CB 0.593 30.931 30.300 0.064 0.000 1.022 371 R HN 0.176 nan 8.270 nan 0.000 0.461 372 L N 6.840 128.090 121.223 0.045 0.000 2.265 372 L HA 0.390 4.730 4.340 0.000 0.000 0.289 372 L C -1.480 175.402 176.870 0.021 0.000 1.033 372 L CA -2.123 52.734 54.840 0.028 0.000 0.814 372 L CB 1.330 43.403 42.059 0.025 0.000 1.203 372 L HN 0.612 nan 8.230 nan 0.000 0.423 373 P HA -0.157 nan 4.420 nan 0.000 0.274 373 P C -0.352 176.954 177.300 0.010 0.000 1.209 373 P CA -0.056 63.052 63.100 0.012 0.000 0.790 373 P CB 0.504 32.210 31.700 0.009 0.000 0.834 374 E N 0.452 120.656 120.200 0.007 0.000 2.351 374 E HA 0.129 4.479 4.350 0.000 0.000 0.266 374 E C -0.619 175.983 176.600 0.003 0.000 1.031 374 E CA -0.120 56.283 56.400 0.005 0.000 0.911 374 E CB -0.123 29.580 29.700 0.004 0.000 0.986 374 E HN 0.148 nan 8.360 nan 0.000 0.446 375 V N 7.123 127.038 119.914 0.002 0.000 2.149 375 V HA 0.067 4.187 4.120 0.000 0.000 0.245 375 V C 1.036 177.129 176.094 -0.002 0.000 1.349 375 V CA -0.003 62.297 62.300 0.000 0.000 1.289 375 V CB -1.063 30.760 31.823 -0.000 0.000 1.401 375 V HN 0.628 nan 8.190 nan 0.000 0.501 376 I N 1.506 122.075 120.570 -0.002 0.000 3.605 376 I HA 0.030 4.201 4.170 0.000 0.000 0.301 376 I C 1.250 177.364 176.117 -0.007 0.000 1.267 376 I CA 0.020 61.317 61.300 -0.004 0.000 1.236 376 I CB -0.819 37.179 38.000 -0.003 0.000 1.010 376 I HN 0.716 nan 8.210 nan 0.000 0.491 377 Q N 1.635 121.430 119.800 -0.008 0.000 2.354 377 Q HA 0.382 4.723 4.340 0.000 0.000 0.244 377 Q C -0.615 175.376 176.000 -0.015 0.000 0.969 377 Q CA -0.494 55.303 55.803 -0.011 0.000 0.885 377 Q CB 0.888 29.620 28.738 -0.010 0.000 1.241 377 Q HN 0.226 nan 8.270 nan 0.000 0.461 378 K N 1.149 121.537 120.400 -0.019 0.000 2.159 378 K HA 0.335 4.655 4.320 0.000 0.000 0.266 378 K C -0.876 175.702 176.600 -0.036 0.000 0.975 378 K CA -0.679 55.594 56.287 -0.024 0.000 0.865 378 K CB 1.527 34.013 32.500 -0.022 0.000 1.087 378 K HN 0.657 nan 8.250 nan 0.000 0.446 379 C N 2.777 122.053 119.300 -0.040 0.000 2.702 379 C HA 0.069 4.529 4.460 0.000 0.000 0.411 379 C C 0.507 175.453 174.990 -0.075 0.000 1.286 379 C CA 0.160 59.142 59.018 -0.059 0.000 1.979 379 C CB -0.643 27.066 27.740 -0.052 0.000 2.728 379 C HN 0.843 nan 8.230 nan 0.000 0.652 380 N N 0.339 118.970 118.700 -0.114 0.000 3.157 380 N HA 0.619 5.359 4.740 0.000 0.000 0.291 380 N C -0.035 175.361 175.510 -0.191 0.000 1.515 380 N CA 0.129 53.100 53.050 -0.132 0.000 0.807 380 N CB 1.940 40.348 38.487 -0.132 0.000 1.672 380 N HN 0.634 nan 8.380 nan 0.000 0.592 381 A N 0.313 123.017 122.820 -0.192 0.000 1.975 381 A HA 0.217 4.537 4.320 0.000 0.000 0.197 381 A C 0.847 178.252 177.584 -0.299 0.000 1.537 381 A CA 0.001 51.904 52.037 -0.224 0.000 0.972 381 A CB -0.118 18.812 19.000 -0.116 0.000 1.019 381 A HN 0.623 nan 8.150 nan 0.000 0.488 382 R N -1.019 119.369 120.500 -0.186 0.000 2.734 382 R HA 0.077 4.417 4.340 0.000 0.000 0.266 382 R C -1.244 174.965 176.300 -0.151 0.000 1.044 382 R CA 0.144 56.186 56.100 -0.098 0.000 1.128 382 R CB 0.147 30.438 30.300 -0.014 0.000 1.010 382 R HN 0.498 nan 8.270 nan 0.000 0.461 383 W N 4.479 125.832 121.300 0.090 0.000 2.101 383 W HA 0.138 4.798 4.660 0.000 0.000 0.301 383 W C 0.160 176.717 176.519 0.063 0.000 0.846 383 W CA -0.894 56.509 57.345 0.097 0.000 1.823 383 W CB 0.946 30.482 29.460 0.128 0.000 2.007 383 W HN 0.619 nan 8.180 nan 0.000 0.373 384 T N -2.230 112.490 114.554 0.277 0.000 2.923 384 T HA -0.104 4.246 4.350 0.000 0.000 0.304 384 T C 1.320 176.129 174.700 0.182 0.000 1.044 384 T CA 0.536 62.743 62.100 0.180 0.000 1.141 384 T CB 1.216 70.153 68.868 0.116 0.000 1.023 384 T HN 0.378 nan 8.240 nan 0.000 0.533 385 T N 1.374 116.001 114.554 0.122 0.000 2.822 385 T HA -0.169 4.181 4.350 0.000 0.000 0.270 385 T C 1.599 176.337 174.700 0.063 0.000 1.064 385 T CA 1.556 63.709 62.100 0.088 0.000 1.131 385 T CB -0.405 68.502 68.868 0.066 0.000 0.858 385 T HN 0.899 nan 8.240 nan 0.000 0.483 386 E N 1.499 121.740 120.200 0.067 0.000 2.023 386 E HA -0.233 4.117 4.350 0.000 0.000 0.196 386 E C 2.115 178.751 176.600 0.061 0.000 1.003 386 E CA 1.455 57.883 56.400 0.047 0.000 0.809 386 E CB -0.146 29.583 29.700 0.048 0.000 0.755 386 E HN 0.595 nan 8.360 nan 0.000 0.449 387 E N 0.132 120.414 120.200 0.136 0.000 2.130 387 E HA -0.246 4.104 4.350 0.000 0.000 0.196 387 E C 2.324 179.003 176.600 0.132 0.000 0.998 387 E CA 1.659 58.190 56.400 0.218 0.000 0.806 387 E CB -0.028 29.926 29.700 0.423 0.000 0.738 387 E HN 0.436 nan 8.360 nan 0.000 0.459 388 Q N 0.130 119.981 119.800 0.085 0.000 2.079 388 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 388 Q C 2.370 178.260 176.000 -0.183 0.000 0.974 388 Q CA 0.976 56.752 55.803 -0.045 0.000 0.840 388 Q CB -0.132 28.613 28.738 0.012 0.000 0.898 388 Q HN 0.341 nan 8.270 nan 0.000 0.430 389 L N 0.418 121.551 121.223 -0.149 0.000 2.072 389 L HA -0.170 4.170 4.340 0.000 0.000 0.205 389 L C 2.400 179.165 176.870 -0.175 0.000 1.079 389 L CA 0.681 55.399 54.840 -0.204 0.000 0.752 389 L CB -0.409 41.574 42.059 -0.127 0.000 0.906 389 L HN 0.198 nan 8.230 nan 0.000 0.436 390 L N -0.259 120.900 121.223 -0.106 0.000 1.978 390 L HA -0.321 4.020 4.340 0.000 0.000 0.218 390 L C 2.872 179.654 176.870 -0.146 0.000 1.075 390 L CA 1.569 56.358 54.840 -0.085 0.000 0.767 390 L CB -0.836 41.205 42.059 -0.029 0.000 0.890 390 L HN 0.298 nan 8.230 nan 0.000 0.434 391 A N -0.210 122.467 122.820 -0.239 0.000 1.848 391 A HA -0.269 4.051 4.320 0.000 0.000 0.217 391 A C 2.268 179.635 177.584 -0.361 0.000 1.220 391 A CA 2.524 54.308 52.037 -0.422 0.000 0.645 391 A CB -1.311 17.149 19.000 -0.901 0.000 0.842 391 A HN 0.196 nan 8.150 nan 0.000 0.451 392 V N 0.103 119.791 119.914 -0.376 0.000 2.428 392 V HA -0.385 3.736 4.120 0.000 0.000 0.255 392 V C 2.631 178.596 176.094 -0.214 0.000 1.080 392 V CA 2.570 64.672 62.300 -0.330 0.000 1.083 392 V CB -0.899 30.633 31.823 -0.486 0.000 0.665 392 V HN 0.678 nan 8.190 nan 0.000 0.461 393 Q N -1.336 118.358 119.800 -0.177 0.000 2.250 393 Q HA 0.061 4.401 4.340 0.000 0.000 0.200 393 Q C 2.422 178.379 176.000 -0.072 0.000 0.941 393 Q CA 1.098 56.834 55.803 -0.110 0.000 0.872 393 Q CB -0.191 28.494 28.738 -0.089 0.000 0.965 393 Q HN 0.683 nan 8.270 nan 0.000 0.480 394 A N 1.342 124.131 122.820 -0.052 0.000 1.873 394 A HA -0.163 4.157 4.320 0.000 0.000 0.215 394 A C 2.046 179.654 177.584 0.040 0.000 1.186 394 A CA 1.005 53.092 52.037 0.083 0.000 0.616 394 A CB -0.642 18.396 19.000 0.063 0.000 0.823 394 A HN 0.262 nan 8.150 nan 0.000 0.442 395 I N -0.784 119.735 120.570 -0.085 0.000 2.151 395 I HA -0.302 3.868 4.170 0.000 0.000 0.243 395 I C 2.649 178.702 176.117 -0.107 0.000 1.080 395 I CA 1.885 63.118 61.300 -0.112 0.000 1.339 395 I CB -0.245 37.655 38.000 -0.167 0.000 1.039 395 I HN 0.280 nan 8.210 nan 0.000 0.409 396 R N 1.546 122.010 120.500 -0.061 0.000 2.193 396 R HA -0.163 4.177 4.340 0.000 0.000 0.229 396 R C 1.916 178.244 176.300 0.048 0.000 1.110 396 R CA 1.604 57.710 56.100 0.010 0.000 0.988 396 R CB -0.336 29.957 30.300 -0.011 0.000 0.871 396 R HN 0.292 nan 8.270 nan 0.000 0.458 397 K N -1.891 118.450 120.400 -0.098 0.000 2.374 397 K HA 0.037 4.357 4.320 0.000 0.000 0.202 397 K C 0.006 176.320 176.600 -0.476 0.000 1.040 397 K CA 0.201 56.342 56.287 -0.244 0.000 1.085 397 K CB 0.488 32.714 32.500 -0.457 0.000 0.873 397 K HN 0.155 nan 8.250 nan 0.000 0.539 398 Y N -1.281 118.863 120.300 -0.260 0.000 2.459 398 Y HA 0.211 4.761 4.550 0.000 0.000 0.271 398 Y C 1.134 176.395 175.900 -1.066 0.000 1.063 398 Y CA 0.182 58.041 58.100 -0.401 0.000 1.216 398 Y CB 1.189 39.514 38.460 -0.225 0.000 1.335 398 Y HN 0.209 nan 8.280 nan 0.000 0.550 399 G N 1.288 109.214 108.800 -1.456 0.000 2.543 399 G HA2 -0.387 3.573 3.960 0.000 0.000 0.286 399 G HA3 -0.387 3.573 3.960 0.000 0.000 0.286 399 G C 1.034 175.445 174.900 -0.815 0.000 1.153 399 G CA 0.619 44.648 45.100 -1.784 0.000 0.968 399 G HN 0.291 nan 8.290 nan 0.000 0.544 400 R N 1.021 120.999 120.500 -0.870 0.000 2.334 400 R HA 0.183 4.523 4.340 0.000 0.000 0.216 400 R C 0.520 176.150 176.300 -1.117 0.000 0.905 400 R CA 0.312 55.826 56.100 -0.976 0.000 1.064 400 R CB 0.121 29.946 30.300 -0.792 0.000 1.046 400 R HN 0.387 nan 8.270 nan 0.000 0.508 401 D N 0.675 120.705 120.400 -0.616 0.000 2.662 401 D HA -0.090 4.551 4.640 0.000 0.000 0.228 401 D C 0.418 176.554 176.300 -0.275 0.000 1.090 401 D CA 0.048 53.821 54.000 -0.379 0.000 1.118 401 D CB -0.228 40.453 40.800 -0.198 0.000 1.129 401 D HN 0.047 nan 8.370 nan 0.000 0.472 402 F N 0.643 120.552 119.950 -0.068 0.000 2.257 402 F HA -0.229 4.298 4.527 0.000 0.000 0.302 402 F C 2.382 178.161 175.800 -0.035 0.000 1.056 402 F CA 0.772 58.764 58.000 -0.013 0.000 1.353 402 F CB -0.584 38.399 39.000 -0.028 0.000 1.064 402 F HN 0.309 nan 8.300 nan 0.000 0.520 403 Q N 0.766 120.608 119.800 0.070 0.000 2.062 403 Q HA 0.031 4.371 4.340 0.000 0.000 0.196 403 Q C 2.258 178.213 176.000 -0.075 0.000 0.967 403 Q CA 1.797 57.608 55.803 0.015 0.000 0.832 403 Q CB -0.719 28.019 28.738 0.001 0.000 0.899 403 Q HN 0.259 nan 8.270 nan 0.000 0.442 404 A N 0.593 123.298 122.820 -0.191 0.000 1.898 404 A HA -0.098 4.222 4.320 0.000 0.000 0.216 404 A C 2.194 179.556 177.584 -0.370 0.000 1.181 404 A CA 1.434 53.243 52.037 -0.381 0.000 0.620 404 A CB -0.787 17.771 19.000 -0.736 0.000 0.819 404 A HN 0.470 nan 8.150 nan 0.000 0.442 405 I N -0.338 120.076 120.570 -0.261 0.000 2.163 405 I HA -0.255 3.915 4.170 0.000 0.000 0.243 405 I C 2.879 178.970 176.117 -0.043 0.000 1.085 405 I CA 1.688 62.918 61.300 -0.117 0.000 1.347 405 I CB -0.465 37.537 38.000 0.005 0.000 1.044 405 I HN 0.481 nan 8.210 nan 0.000 0.408 406 S N 0.795 116.501 115.700 0.009 0.000 2.370 406 S HA -0.250 4.220 4.470 0.000 0.000 0.226 406 S C 1.729 176.322 174.600 -0.011 0.000 1.033 406 S CA 1.960 60.177 58.200 0.027 0.000 1.011 406 S CB -0.352 62.877 63.200 0.048 0.000 0.852 406 S HN 0.374 nan 8.310 nan 0.000 0.457 407 D N 0.547 120.917 120.400 -0.050 0.000 2.117 407 D HA -0.054 4.586 4.640 0.000 0.000 0.197 407 D C 2.125 178.399 176.300 -0.042 0.000 0.987 407 D CA 1.130 55.099 54.000 -0.053 0.000 0.829 407 D CB -0.554 40.197 40.800 -0.082 0.000 0.961 407 D HN 0.329 nan 8.370 nan 0.000 0.460 408 V N 1.570 121.450 119.914 -0.058 0.000 2.307 408 V HA -0.182 3.938 4.120 0.000 0.000 0.245 408 V C 2.174 178.269 176.094 0.001 0.000 1.045 408 V CA 1.117 63.405 62.300 -0.020 0.000 1.024 408 V CB -0.291 31.530 31.823 -0.003 0.000 0.651 408 V HN 0.213 nan 8.190 nan 0.000 0.449 409 I N 0.160 120.734 120.570 0.008 0.000 3.605 409 I HA 0.181 4.351 4.170 0.000 0.000 0.301 409 I C 1.991 178.122 176.117 0.024 0.000 1.267 409 I CA 0.732 62.053 61.300 0.035 0.000 1.236 409 I CB -1.284 36.767 38.000 0.085 0.000 1.010 409 I HN 0.413 nan 8.210 nan 0.000 0.491 410 G N 3.205 112.008 108.800 0.006 0.000 4.293 410 G HA2 -0.460 3.500 3.960 0.000 0.000 0.222 410 G HA3 -0.460 3.500 3.960 0.000 0.000 0.222 410 G C 0.822 175.716 174.900 -0.011 0.000 1.452 410 G CA 1.041 46.140 45.100 -0.002 0.000 1.312 410 G HN 0.649 nan 8.290 nan 0.000 0.709 411 N N 0.722 119.411 118.700 -0.018 0.000 2.380 411 N HA 0.282 5.023 4.740 0.000 0.000 0.255 411 N C -0.146 175.315 175.510 -0.081 0.000 1.158 411 N CA 0.093 53.117 53.050 -0.044 0.000 0.878 411 N CB 0.463 38.922 38.487 -0.047 0.000 1.138 411 N HN 0.408 nan 8.380 nan 0.000 0.509 412 K N 0.308 120.674 120.400 -0.057 0.000 2.371 412 K HA 0.278 4.599 4.320 0.000 0.000 0.251 412 K C -0.387 176.205 176.600 -0.014 0.000 0.934 412 K CA -0.524 55.714 56.287 -0.082 0.000 0.798 412 K CB 2.202 34.653 32.500 -0.082 0.000 1.204 412 K HN 0.302 nan 8.250 nan 0.000 0.427 413 S N -0.029 115.661 115.700 -0.017 0.000 2.580 413 S HA 0.078 4.548 4.470 0.000 0.000 0.274 413 S C 1.389 176.021 174.600 0.053 0.000 1.329 413 S CA -0.699 57.508 58.200 0.011 0.000 1.036 413 S CB 0.722 63.920 63.200 -0.004 0.000 0.919 413 S HN 0.297 nan 8.310 nan 0.000 0.515 414 V N 2.755 122.696 119.914 0.046 0.000 2.944 414 V HA -0.114 4.007 4.120 0.000 0.000 0.265 414 V C 1.947 178.055 176.094 0.023 0.000 1.125 414 V CA 1.550 63.890 62.300 0.066 0.000 1.145 414 V CB -1.421 30.435 31.823 0.055 0.000 0.725 414 V HN 0.794 nan 8.190 nan 0.000 0.510 415 V N -0.790 119.135 119.914 0.018 0.000 2.627 415 V HA -0.066 4.054 4.120 0.000 0.000 0.239 415 V C 2.336 178.480 176.094 0.083 0.000 1.077 415 V CA 1.368 63.661 62.300 -0.011 0.000 1.103 415 V CB 0.339 32.152 31.823 -0.018 0.000 0.802 415 V HN 0.459 nan 8.190 nan 0.000 0.482 416 Q N -0.208 119.668 119.800 0.128 0.000 2.217 416 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 416 Q C 2.120 178.403 176.000 0.472 0.000 0.988 416 Q CA 2.321 58.273 55.803 0.249 0.000 0.878 416 Q CB -0.377 28.441 28.738 0.133 0.000 0.909 416 Q HN 0.633 nan 8.270 nan 0.000 0.424 417 V N 1.199 121.339 119.914 0.376 0.000 2.220 417 V HA -0.323 3.797 4.120 0.000 0.000 0.246 417 V C 2.062 178.479 176.094 0.538 0.000 1.049 417 V CA 2.094 64.652 62.300 0.431 0.000 1.003 417 V CB -0.541 31.488 31.823 0.343 0.000 0.634 417 V HN 0.345 nan 8.190 nan 0.000 0.444 418 K N 0.153 120.660 120.400 0.179 0.000 2.113 418 K HA -0.223 4.097 4.320 0.000 0.000 0.208 418 K C 1.978 178.707 176.600 0.215 0.000 1.047 418 K CA 1.864 58.102 56.287 -0.081 0.000 0.928 418 K CB -0.471 31.701 32.500 -0.546 0.000 0.716 418 K HN 0.574 nan 8.250 nan 0.000 0.446 419 N N 0.562 119.399 118.700 0.228 0.000 2.013 419 N HA -0.208 4.532 4.740 0.000 0.000 0.195 419 N C 1.841 177.558 175.510 0.344 0.000 1.051 419 N CA 1.439 54.634 53.050 0.242 0.000 0.851 419 N CB -0.381 38.256 38.487 0.250 0.000 1.044 419 N HN 0.092 nan 8.380 nan 0.000 0.422 420 F N 1.533 121.669 119.950 0.310 0.000 2.082 420 F HA -0.302 4.226 4.527 0.000 0.000 0.298 420 F C 2.027 177.944 175.800 0.194 0.000 1.091 420 F CA 1.556 59.709 58.000 0.255 0.000 1.230 420 F CB -0.482 38.600 39.000 0.138 0.000 0.983 420 F HN -0.033 nan 8.300 nan 0.000 0.485 421 F N -0.164 120.081 119.950 0.490 0.000 2.271 421 F HA -0.246 4.281 4.527 0.000 0.000 0.302 421 F C 1.895 177.797 175.800 0.170 0.000 1.063 421 F CA 1.563 59.771 58.000 0.347 0.000 1.362 421 F CB -0.404 38.764 39.000 0.280 0.000 1.060 421 F HN -0.096 nan 8.300 nan 0.000 0.521 422 V N -2.039 118.035 119.914 0.266 0.000 3.621 422 V HA 0.016 4.136 4.120 0.000 0.000 0.263 422 V C 1.539 177.609 176.094 -0.039 0.000 1.272 422 V CA 0.481 62.848 62.300 0.111 0.000 1.080 422 V CB -0.379 31.497 31.823 0.088 0.000 0.816 422 V HN 0.238 nan 8.190 nan 0.000 0.451 423 N N 0.615 119.226 118.700 -0.148 0.000 2.182 423 N HA -0.053 4.687 4.740 0.000 0.000 0.186 423 N C 1.677 176.835 175.510 -0.587 0.000 1.036 423 N CA 1.534 54.332 53.050 -0.420 0.000 0.850 423 N CB -0.309 37.804 38.487 -0.622 0.000 1.010 423 N HN 0.535 nan 8.380 nan 0.000 0.432 424 Y N 1.478 121.488 120.300 -0.483 0.000 2.511 424 Y HA 0.236 4.787 4.550 0.000 0.000 0.279 424 Y C 2.330 178.012 175.900 -0.362 0.000 1.157 424 Y CA -0.304 57.409 58.100 -0.645 0.000 1.300 424 Y CB -0.194 37.563 38.460 -1.172 0.000 1.052 424 Y HN -0.006 nan 8.280 nan 0.000 0.529 425 R N 1.277 121.744 120.500 -0.056 0.000 2.227 425 R HA -0.340 4.000 4.340 0.000 0.000 0.259 425 R C 2.001 178.307 176.300 0.011 0.000 1.139 425 R CA 2.359 58.485 56.100 0.044 0.000 0.969 425 R CB -0.199 30.135 30.300 0.056 0.000 0.903 425 R HN 0.348 nan 8.270 nan 0.000 0.452 426 R N -0.344 120.116 120.500 -0.067 0.000 2.264 426 R HA -0.215 4.125 4.340 0.000 0.000 0.223 426 R C 1.993 178.263 176.300 -0.050 0.000 1.090 426 R CA 2.502 58.557 56.100 -0.075 0.000 0.857 426 R CB -0.463 29.750 30.300 -0.144 0.000 0.835 426 R HN 0.378 nan 8.270 nan 0.000 0.428 427 R N -0.436 119.987 120.500 -0.128 0.000 2.426 427 R HA 0.140 4.480 4.340 0.000 0.000 0.263 427 R C 0.246 176.585 176.300 0.064 0.000 0.961 427 R CA -0.001 56.047 56.100 -0.086 0.000 1.086 427 R CB 0.462 30.658 30.300 -0.173 0.000 1.186 427 R HN 0.173 nan 8.270 nan 0.000 0.537 428 F N 0.496 120.451 119.950 0.009 0.000 2.683 428 F HA 0.249 4.777 4.527 0.000 0.000 0.306 428 F C 0.041 175.849 175.800 0.014 0.000 1.102 428 F CA -1.886 56.115 58.000 0.002 0.000 1.244 428 F CB -0.322 38.675 39.000 -0.005 0.000 1.029 428 F HN -0.052 nan 8.300 nan 0.000 0.545 429 N N 0.723 119.536 118.700 0.188 0.000 2.693 429 N HA -0.257 4.483 4.740 0.000 0.000 0.250 429 N C 1.204 176.790 175.510 0.128 0.000 1.033 429 N CA 0.669 53.794 53.050 0.125 0.000 0.747 429 N CB -1.561 36.985 38.487 0.098 0.000 0.964 429 N HN 0.369 nan 8.380 nan 0.000 0.540 430 I N -0.999 119.665 120.570 0.156 0.000 2.502 430 I HA -0.284 3.886 4.170 0.000 0.000 0.258 430 I C 1.600 177.812 176.117 0.158 0.000 1.172 430 I CA 1.067 62.461 61.300 0.155 0.000 1.430 430 I CB -0.249 37.859 38.000 0.181 0.000 1.086 430 I HN 0.206 nan 8.210 nan 0.000 0.440 431 D N 1.286 121.768 120.400 0.138 0.000 2.077 431 D HA -0.180 4.460 4.640 0.000 0.000 0.193 431 D C 2.078 178.445 176.300 0.112 0.000 0.989 431 D CA 1.372 55.446 54.000 0.123 0.000 0.831 431 D CB -0.237 40.620 40.800 0.096 0.000 0.979 431 D HN 0.353 nan 8.370 nan 0.000 0.449 432 E N 0.043 120.299 120.200 0.093 0.000 2.049 432 E HA -0.160 4.190 4.350 0.000 0.000 0.198 432 E C 2.285 178.939 176.600 0.090 0.000 1.007 432 E CA 0.975 57.423 56.400 0.080 0.000 0.809 432 E CB -0.074 29.665 29.700 0.065 0.000 0.749 432 E HN -0.004 nan 8.360 nan 0.000 0.450 433 V N 1.169 121.137 119.914 0.091 0.000 2.250 433 V HA -0.313 3.807 4.120 0.000 0.000 0.250 433 V C 2.350 178.525 176.094 0.136 0.000 1.060 433 V CA 1.812 64.164 62.300 0.087 0.000 1.030 433 V CB -0.456 31.402 31.823 0.058 0.000 0.643 433 V HN 0.287 nan 8.190 nan 0.000 0.445 434 L N -0.054 121.266 121.223 0.162 0.000 2.056 434 L HA -0.219 4.121 4.340 0.000 0.000 0.207 434 L C 2.820 179.842 176.870 0.253 0.000 1.078 434 L CA 1.965 56.940 54.840 0.224 0.000 0.749 434 L CB -0.585 41.607 42.059 0.221 0.000 0.901 434 L HN 0.555 nan 8.230 nan 0.000 0.433 435 Q N -0.317 119.585 119.800 0.171 0.000 2.291 435 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 435 Q C 1.518 177.581 176.000 0.104 0.000 0.970 435 Q CA 1.397 57.278 55.803 0.130 0.000 0.876 435 Q CB -0.203 28.589 28.738 0.091 0.000 0.935 435 Q HN 0.555 nan 8.270 nan 0.000 0.455 436 E N -0.032 120.237 120.200 0.116 0.000 2.230 436 E HA -0.125 4.225 4.350 0.000 0.000 0.192 436 E C 1.442 178.106 176.600 0.107 0.000 0.987 436 E CA 0.614 57.065 56.400 0.083 0.000 0.841 436 E CB -0.137 29.604 29.700 0.068 0.000 0.783 436 E HN 0.544 nan 8.360 nan 0.000 0.481 437 W N 2.424 123.724 121.300 -0.000 0.000 2.388 437 W HA -0.118 4.542 4.660 0.000 0.000 0.294 437 W C 1.745 178.260 176.519 -0.007 0.000 1.212 437 W CA 1.280 58.619 57.345 -0.010 0.000 1.271 437 W CB 0.101 29.561 29.460 0.000 0.000 1.126 437 W HN -0.020 nan 8.180 nan 0.000 0.535 438 E N 0.192 120.396 120.200 0.008 0.000 2.051 438 E HA -0.189 4.161 4.350 0.000 0.000 0.192 438 E C 2.217 178.680 176.600 -0.228 0.000 0.991 438 E CA 1.653 57.937 56.400 -0.194 0.000 0.799 438 E CB -0.562 29.154 29.700 0.027 0.000 0.748 438 E HN 0.231 nan 8.360 nan 0.000 0.449 439 A N 0.583 123.332 122.820 -0.117 0.000 2.272 439 A HA -0.129 4.191 4.320 0.000 0.000 0.213 439 A C 0.521 178.017 177.584 -0.148 0.000 1.183 439 A CA 0.926 52.901 52.037 -0.103 0.000 0.719 439 A CB -0.250 18.721 19.000 -0.047 0.000 0.771 439 A HN 0.177 nan 8.150 nan 0.000 0.484 440 E N 0.000 120.050 120.200 -0.251 0.000 2.725 440 E HA 0.000 4.350 4.350 0.000 0.000 0.291 440 E CA 0.000 56.246 56.400 -0.256 0.000 0.976 440 E CB 0.000 29.557 29.700 -0.239 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440