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 2uxx_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 EAEH 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 0.000 176.287 176.300 -0.022 0.000 0.893 308 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 308 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 309 K N 1.154 121.536 120.400 -0.030 0.000 2.464 309 K HA 0.461 4.782 4.320 0.001 0.000 0.253 309 K C -2.611 173.956 176.600 -0.055 0.000 0.933 309 K CA -1.773 54.488 56.287 -0.044 0.000 0.801 309 K CB 2.373 34.845 32.500 -0.048 0.000 1.271 309 K HN -0.129 nan 8.250 nan 0.000 0.430 310 P HA 0.200 nan 4.420 nan 0.000 0.272 310 P C -2.605 174.633 177.300 -0.104 0.000 1.230 310 P CA -1.075 61.972 63.100 -0.088 0.000 0.788 310 P CB -0.257 31.370 31.700 -0.122 0.000 0.949 311 P HA 0.018 nan 4.420 nan 0.000 0.264 311 P C -0.539 176.686 177.300 -0.125 0.000 1.183 311 P CA 0.220 63.270 63.100 -0.083 0.000 0.763 311 P CB 0.238 31.902 31.700 -0.059 0.000 0.807 312 K N 2.498 122.837 120.400 -0.102 0.000 2.319 312 K HA 0.223 4.543 4.320 0.001 0.000 0.277 312 K C 1.237 177.769 176.600 -0.113 0.000 1.111 312 K CA 0.952 57.170 56.287 -0.115 0.000 1.093 312 K CB -0.772 31.688 32.500 -0.067 0.000 0.910 312 K HN 0.832 nan 8.250 nan 0.000 0.452 313 G N 2.622 111.300 108.800 -0.202 0.000 2.316 313 G HA2 -0.236 3.725 3.960 0.001 0.000 0.203 313 G HA3 -0.236 3.725 3.960 0.001 0.000 0.203 313 G C -0.020 174.787 174.900 -0.155 0.000 0.999 313 G CA -0.508 44.523 45.100 -0.114 0.000 0.649 313 G HN 0.501 nan 8.290 nan 0.000 0.489 314 M N 0.860 120.311 119.600 -0.249 0.000 2.250 314 M HA 0.743 5.224 4.480 0.001 0.000 0.344 314 M C -1.005 175.058 176.300 -0.394 0.000 1.150 314 M CA -0.247 54.963 55.300 -0.151 0.000 1.147 314 M CB 0.441 32.986 32.600 -0.093 0.000 1.498 314 M HN 0.042 nan 8.290 nan 0.000 0.461 315 F N 5.312 125.262 119.950 0.001 0.000 2.499 315 F HA 0.603 5.130 4.527 0.001 0.000 0.333 315 F C -1.190 174.611 175.800 0.001 0.000 1.138 315 F CA -0.490 57.511 58.000 0.001 0.000 0.945 315 F CB 1.001 40.002 39.000 0.001 0.000 1.181 315 F HN 0.301 nan 8.300 nan 0.000 0.435 316 L N 3.423 124.715 121.223 0.115 0.000 2.464 316 L HA 0.745 5.085 4.340 0.001 0.000 0.266 316 L C -0.825 176.083 176.870 0.063 0.000 0.965 316 L CA -0.584 54.300 54.840 0.073 0.000 0.833 316 L CB 2.508 44.584 42.059 0.029 0.000 1.296 316 L HN 0.594 nan 8.230 nan 0.000 0.405 317 S N 0.242 115.977 115.700 0.058 0.000 2.541 317 S HA 0.318 4.789 4.470 0.001 0.000 0.271 317 S C 0.084 174.703 174.600 0.031 0.000 1.133 317 S CA -0.764 57.463 58.200 0.046 0.000 0.876 317 S CB 2.158 65.393 63.200 0.058 0.000 1.105 317 S HN 0.594 nan 8.310 nan 0.000 0.470 318 Q N 1.344 121.158 119.800 0.023 0.000 2.133 318 Q HA -0.202 4.138 4.340 0.001 0.000 0.208 318 Q C 1.770 177.780 176.000 0.017 0.000 0.991 318 Q CA 2.544 58.358 55.803 0.017 0.000 0.867 318 Q CB -0.327 28.419 28.738 0.013 0.000 0.911 318 Q HN 0.905 nan 8.270 nan 0.000 0.417 319 E N -0.793 119.418 120.200 0.019 0.000 2.051 319 E HA -0.202 4.148 4.350 0.001 0.000 0.192 319 E C 1.182 177.792 176.600 0.016 0.000 0.991 319 E CA 1.440 57.849 56.400 0.016 0.000 0.799 319 E CB -0.037 29.673 29.700 0.016 0.000 0.748 319 E HN 0.427 nan 8.360 nan 0.000 0.449 320 D N -0.255 120.158 120.400 0.022 0.000 2.178 320 D HA -0.115 4.525 4.640 0.001 0.000 0.202 320 D C 1.981 178.293 176.300 0.020 0.000 0.974 320 D CA 0.682 54.695 54.000 0.022 0.000 0.841 320 D CB -0.026 40.793 40.800 0.032 0.000 0.953 320 D HN 0.088 nan 8.370 nan 0.000 0.478 321 V N 0.906 120.833 119.914 0.021 0.000 2.358 321 V HA -0.196 3.924 4.120 0.001 0.000 0.246 321 V C 2.209 178.311 176.094 0.013 0.000 1.047 321 V CA 1.543 63.853 62.300 0.017 0.000 1.035 321 V CB -0.423 31.410 31.823 0.017 0.000 0.658 321 V HN 0.181 nan 8.190 nan 0.000 0.452 322 E N 0.356 120.563 120.200 0.011 0.000 2.110 322 E HA -0.167 4.183 4.350 0.001 0.000 0.193 322 E C 2.305 178.910 176.600 0.008 0.000 0.988 322 E CA 1.277 57.682 56.400 0.009 0.000 0.804 322 E CB -0.322 29.383 29.700 0.008 0.000 0.745 322 E HN 0.594 nan 8.360 nan 0.000 0.458 323 A N 0.652 123.477 122.820 0.008 0.000 1.969 323 A HA -0.100 4.220 4.320 0.001 0.000 0.218 323 A C 2.367 179.954 177.584 0.006 0.000 1.169 323 A CA 0.936 52.977 52.037 0.006 0.000 0.635 323 A CB -0.221 18.782 19.000 0.006 0.000 0.810 323 A HN 0.117 nan 8.150 nan 0.000 0.445 324 V N 0.427 120.346 119.914 0.008 0.000 2.649 324 V HA -0.076 4.044 4.120 0.001 0.000 0.248 324 V C 2.198 178.296 176.094 0.007 0.000 1.054 324 V CA 1.832 64.136 62.300 0.007 0.000 1.073 324 V CB -0.060 31.768 31.823 0.010 0.000 0.699 324 V HN 0.724 nan 8.190 nan 0.000 0.463 325 S N -0.113 115.591 115.700 0.007 0.000 2.583 325 S HA 0.365 4.835 4.470 0.001 0.000 0.239 325 S C 1.583 176.186 174.600 0.005 0.000 0.966 325 S CA 0.401 58.605 58.200 0.006 0.000 0.973 325 S CB 0.596 63.800 63.200 0.007 0.000 0.794 325 S HN 0.396 nan 8.310 nan 0.000 0.463 326 A N 2.516 125.338 122.820 0.005 0.000 1.930 326 A HA 0.088 4.408 4.320 0.001 0.000 0.217 326 A C 1.052 178.638 177.584 0.003 0.000 1.175 326 A CA 0.975 53.015 52.037 0.004 0.000 0.627 326 A CB -0.394 18.608 19.000 0.003 0.000 0.815 326 A HN 0.829 nan 8.150 nan 0.000 0.443 327 N N -3.803 114.899 118.700 0.003 0.000 2.934 327 N HA 0.421 5.161 4.740 0.001 0.000 0.253 327 N C 0.408 175.919 175.510 0.003 0.000 1.466 327 N CA 0.025 53.076 53.050 0.003 0.000 0.858 327 N CB 1.057 39.545 38.487 0.002 0.000 1.459 327 N HN 0.039 nan 8.380 nan 0.000 0.532 328 A N -0.451 122.370 122.820 0.002 0.000 2.172 328 A HA -0.038 4.282 4.320 0.001 0.000 0.216 328 A C 1.398 178.983 177.584 0.002 0.000 1.154 328 A CA 2.095 54.134 52.037 0.002 0.000 0.701 328 A CB -0.914 18.087 19.000 0.002 0.000 0.789 328 A HN 0.832 nan 8.150 nan 0.000 0.465 329 T N -5.250 109.306 114.554 0.002 0.000 3.043 329 T HA 0.536 4.887 4.350 0.001 0.000 0.272 329 T C 1.528 176.229 174.700 0.002 0.000 0.990 329 T CA 0.711 62.812 62.100 0.002 0.000 0.897 329 T CB 0.233 69.101 68.868 0.001 0.000 1.111 329 T HN 0.381 nan 8.240 nan 0.000 0.529 330 A N 1.848 124.669 122.820 0.002 0.000 1.940 330 A HA 0.309 4.630 4.320 0.001 0.000 0.219 330 A C 2.679 180.264 177.584 0.002 0.000 1.176 330 A CA 1.748 53.786 52.037 0.002 0.000 0.631 330 A CB -1.301 17.701 19.000 0.003 0.000 0.814 330 A HN 0.749 nan 8.150 nan 0.000 0.446 331 A N -0.809 122.013 122.820 0.003 0.000 1.883 331 A HA -0.110 4.210 4.320 0.001 0.000 0.217 331 A C 2.323 179.908 177.584 0.002 0.000 1.186 331 A CA 2.391 54.431 52.037 0.004 0.000 0.624 331 A CB -1.299 17.704 19.000 0.005 0.000 0.822 331 A HN 0.458 nan 8.150 nan 0.000 0.444 332 T N -0.312 114.243 114.554 0.002 0.000 2.777 332 T HA -0.095 4.255 4.350 0.001 0.000 0.266 332 T C 1.981 176.681 174.700 -0.000 0.000 1.040 332 T CA 1.797 63.898 62.100 0.001 0.000 1.141 332 T CB -0.597 68.271 68.868 0.001 0.000 0.868 332 T HN 0.550 nan 8.240 nan 0.000 0.444 333 T N 2.044 116.598 114.554 -0.000 0.000 2.746 333 T HA -0.072 4.279 4.350 0.001 0.000 0.267 333 T C 2.213 176.912 174.700 -0.002 0.000 1.039 333 T CA 0.875 62.974 62.100 -0.001 0.000 1.142 333 T CB -0.593 68.275 68.868 -0.000 0.000 0.866 333 T HN 0.141 nan 8.240 nan 0.000 0.444 334 V N 1.458 121.371 119.914 -0.001 0.000 2.295 334 V HA -0.106 4.015 4.120 0.001 0.000 0.246 334 V C 2.488 178.580 176.094 -0.004 0.000 1.049 334 V CA 1.498 63.797 62.300 -0.003 0.000 1.024 334 V CB -0.630 31.192 31.823 -0.001 0.000 0.648 334 V HN 0.433 nan 8.190 nan 0.000 0.447 335 L N -0.610 120.611 121.223 -0.003 0.000 2.141 335 L HA -0.145 4.196 4.340 0.001 0.000 0.209 335 L C 2.689 179.556 176.870 -0.005 0.000 1.094 335 L CA 1.543 56.380 54.840 -0.005 0.000 0.763 335 L CB -0.532 41.525 42.059 -0.003 0.000 0.908 335 L HN 0.252 nan 8.230 nan 0.000 0.437 336 R N -0.023 120.474 120.500 -0.004 0.000 2.075 336 R HA -0.143 4.197 4.340 0.001 0.000 0.232 336 R C 2.288 178.585 176.300 -0.005 0.000 1.126 336 R CA 1.229 57.327 56.100 -0.004 0.000 0.963 336 R CB -0.032 30.266 30.300 -0.003 0.000 0.858 336 R HN 0.404 nan 8.270 nan 0.000 0.435 337 Q N 0.062 119.859 119.800 -0.005 0.000 2.226 337 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 337 Q C 2.065 178.060 176.000 -0.008 0.000 0.975 337 Q CA 1.030 56.830 55.803 -0.006 0.000 0.866 337 Q CB 0.126 28.861 28.738 -0.005 0.000 0.915 337 Q HN 0.428 nan 8.270 nan 0.000 0.440 338 L N 0.065 121.282 121.223 -0.009 0.000 2.209 338 L HA -0.102 4.239 4.340 0.001 0.000 0.207 338 L C 1.744 178.607 176.870 -0.012 0.000 1.094 338 L CA 0.502 55.335 54.840 -0.012 0.000 0.790 338 L CB -0.127 41.923 42.059 -0.016 0.000 0.932 338 L HN 0.101 nan 8.230 nan 0.000 0.447 339 D N 0.098 120.493 120.400 -0.009 0.000 2.117 339 D HA -0.153 4.487 4.640 0.001 0.000 0.198 339 D C 2.303 178.599 176.300 -0.008 0.000 0.982 339 D CA 1.340 55.335 54.000 -0.008 0.000 0.828 339 D CB 0.068 40.864 40.800 -0.006 0.000 0.967 339 D HN 0.248 nan 8.370 nan 0.000 0.464 340 M N 0.091 119.687 119.600 -0.007 0.000 2.200 340 M HA -0.085 4.395 4.480 0.001 0.000 0.265 340 M C 2.058 178.354 176.300 -0.007 0.000 1.066 340 M CA 0.919 56.216 55.300 -0.006 0.000 1.127 340 M CB -0.044 32.553 32.600 -0.005 0.000 1.379 340 M HN -0.060 nan 8.290 nan 0.000 0.420 341 E N 0.519 120.714 120.200 -0.008 0.000 2.268 341 E HA -0.189 4.162 4.350 0.001 0.000 0.195 341 E C 1.858 178.452 176.600 -0.010 0.000 0.995 341 E CA 0.692 57.086 56.400 -0.009 0.000 0.836 341 E CB 0.142 29.835 29.700 -0.011 0.000 0.763 341 E HN 0.305 nan 8.360 nan 0.000 0.491 342 L N -0.030 121.186 121.223 -0.010 0.000 2.072 342 L HA -0.107 4.234 4.340 0.001 0.000 0.205 342 L C 2.131 178.996 176.870 -0.008 0.000 1.079 342 L CA 1.118 55.952 54.840 -0.011 0.000 0.752 342 L CB -0.208 41.844 42.059 -0.011 0.000 0.906 342 L HN -0.052 nan 8.230 nan 0.000 0.436 343 V N -1.334 118.576 119.914 -0.007 0.000 2.427 343 V HA -0.224 3.896 4.120 0.001 0.000 0.248 343 V C 2.701 178.791 176.094 -0.006 0.000 1.051 343 V CA 1.682 63.979 62.300 -0.006 0.000 1.048 343 V CB -0.659 31.161 31.823 -0.005 0.000 0.666 343 V HN 0.576 nan 8.190 nan 0.000 0.456 344 S N -0.479 115.218 115.700 -0.006 0.000 2.399 344 S HA -0.134 4.336 4.470 0.001 0.000 0.231 344 S C 1.812 176.409 174.600 -0.006 0.000 1.022 344 S CA 1.686 59.883 58.200 -0.006 0.000 0.983 344 S CB -0.053 63.143 63.200 -0.006 0.000 0.803 344 S HN 0.369 nan 8.310 nan 0.000 0.480 345 V N 0.899 120.809 119.914 -0.007 0.000 2.825 345 V HA 0.099 4.219 4.120 0.001 0.000 0.246 345 V C 2.330 178.420 176.094 -0.006 0.000 1.068 345 V CA 0.997 63.292 62.300 -0.007 0.000 1.088 345 V CB -0.340 31.478 31.823 -0.009 0.000 0.733 345 V HN 0.357 nan 8.190 nan 0.000 0.468 346 K N 0.880 121.276 120.400 -0.006 0.000 2.057 346 K HA -0.182 4.138 4.320 0.001 0.000 0.207 346 K C 2.302 178.899 176.600 -0.004 0.000 1.049 346 K CA 1.743 58.027 56.287 -0.005 0.000 0.931 346 K CB -0.169 32.328 32.500 -0.005 0.000 0.714 346 K HN 0.540 nan 8.250 nan 0.000 0.440 347 R N 0.700 121.197 120.500 -0.004 0.000 2.189 347 R HA -0.083 4.257 4.340 0.001 0.000 0.218 347 R C 2.008 178.306 176.300 -0.003 0.000 1.074 347 R CA 1.141 57.239 56.100 -0.003 0.000 0.991 347 R CB -0.227 30.071 30.300 -0.003 0.000 0.883 347 R HN 0.162 nan 8.270 nan 0.000 0.457 348 Q N 0.886 120.684 119.800 -0.004 0.000 2.230 348 Q HA -0.018 4.323 4.340 0.001 0.000 0.202 348 Q C 1.849 177.847 176.000 -0.004 0.000 0.963 348 Q CA 0.989 56.790 55.803 -0.004 0.000 0.866 348 Q CB 0.086 28.822 28.738 -0.004 0.000 0.931 348 Q HN 0.491 nan 8.270 nan 0.000 0.452 349 I N 0.313 120.881 120.570 -0.004 0.000 2.193 349 I HA -0.273 3.897 4.170 0.001 0.000 0.240 349 I C 2.342 178.457 176.117 -0.003 0.000 1.084 349 I CA 1.103 62.401 61.300 -0.003 0.000 1.365 349 I CB -0.140 37.857 38.000 -0.004 0.000 1.064 349 I HN 0.215 nan 8.210 nan 0.000 0.410 350 Q N 0.255 120.053 119.800 -0.002 0.000 2.226 350 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 350 Q C 1.985 177.984 176.000 -0.002 0.000 0.975 350 Q CA 1.103 56.905 55.803 -0.002 0.000 0.866 350 Q CB -0.246 28.491 28.738 -0.002 0.000 0.915 350 Q HN 0.478 nan 8.270 nan 0.000 0.440 351 N N 0.974 119.673 118.700 -0.002 0.000 2.106 351 N HA -0.110 4.630 4.740 0.001 0.000 0.188 351 N C 1.632 177.141 175.510 -0.002 0.000 1.029 351 N CA 1.047 54.096 53.050 -0.002 0.000 0.848 351 N CB 0.040 38.526 38.487 -0.002 0.000 1.007 351 N HN 0.243 nan 8.380 nan 0.000 0.423 352 I N 0.746 121.315 120.570 -0.002 0.000 2.617 352 I HA -0.131 4.039 4.170 0.001 0.000 0.256 352 I C 2.466 178.583 176.117 -0.001 0.000 1.167 352 I CA 0.538 61.837 61.300 -0.002 0.000 1.469 352 I CB -0.141 37.858 38.000 -0.002 0.000 1.098 352 I HN 0.106 nan 8.210 nan 0.000 0.436 353 K N 0.922 121.321 120.400 -0.001 0.000 2.097 353 K HA -0.250 4.070 4.320 0.001 0.000 0.205 353 K C 2.211 178.811 176.600 0.000 0.000 1.050 353 K CA 1.437 57.723 56.287 -0.000 0.000 0.938 353 K CB 0.082 32.582 32.500 -0.001 0.000 0.718 353 K HN 0.116 nan 8.250 nan 0.000 0.442 354 Q N -0.039 119.761 119.800 -0.000 0.000 2.123 354 Q HA -0.065 4.276 4.340 0.001 0.000 0.199 354 Q C 1.594 177.594 176.000 0.000 0.000 0.966 354 Q CA 2.003 57.806 55.803 0.000 0.000 0.845 354 Q CB -0.035 28.703 28.738 -0.000 0.000 0.907 354 Q HN 0.230 nan 8.270 nan 0.000 0.439 355 T N 0.830 115.384 114.554 -0.000 0.000 2.777 355 T HA -0.056 4.295 4.350 0.001 0.000 0.266 355 T C 1.364 176.064 174.700 0.000 0.000 1.040 355 T CA 1.258 63.358 62.100 -0.000 0.000 1.141 355 T CB -0.214 68.653 68.868 -0.001 0.000 0.868 355 T HN 0.317 nan 8.240 nan 0.000 0.444 356 N N 0.825 119.525 118.700 0.001 0.000 2.270 356 N HA 0.009 4.749 4.740 0.001 0.000 0.181 356 N C 2.089 177.600 175.510 0.002 0.000 1.016 356 N CA 0.670 53.721 53.050 0.001 0.000 0.870 356 N CB -0.425 38.062 38.487 0.001 0.000 0.979 356 N HN 0.246 nan 8.380 nan 0.000 0.431 357 S N 0.376 116.077 115.700 0.002 0.000 2.383 357 S HA 0.021 4.491 4.470 0.001 0.000 0.227 357 S C 1.895 176.498 174.600 0.003 0.000 1.026 357 S CA 1.112 59.313 58.200 0.003 0.000 0.981 357 S CB -0.075 63.126 63.200 0.002 0.000 0.818 357 S HN 0.390 nan 8.310 nan 0.000 0.472 358 A N 0.977 123.799 122.820 0.003 0.000 1.968 358 A HA 0.185 4.506 4.320 0.001 0.000 0.217 358 A C 2.080 179.666 177.584 0.004 0.000 1.169 358 A CA 0.896 52.935 52.037 0.003 0.000 0.638 358 A CB -0.544 18.457 19.000 0.002 0.000 0.812 358 A HN 0.559 nan 8.150 nan 0.000 0.446 359 L N -1.029 120.196 121.223 0.003 0.000 2.217 359 L HA -0.088 4.253 4.340 0.001 0.000 0.211 359 L C 2.391 179.265 176.870 0.006 0.000 1.107 359 L CA 1.077 55.919 54.840 0.004 0.000 0.783 359 L CB -0.267 41.793 42.059 0.002 0.000 0.919 359 L HN 0.322 nan 8.230 nan 0.000 0.442 360 K N -0.096 120.307 120.400 0.006 0.000 2.155 360 K HA -0.118 4.203 4.320 0.001 0.000 0.203 360 K C 1.910 178.516 176.600 0.010 0.000 1.052 360 K CA 0.852 57.144 56.287 0.008 0.000 0.948 360 K CB 0.097 32.600 32.500 0.007 0.000 0.728 360 K HN 0.301 nan 8.250 nan 0.000 0.448 361 E N 0.668 120.874 120.200 0.009 0.000 2.152 361 E HA -0.122 4.228 4.350 0.001 0.000 0.192 361 E C 1.336 177.944 176.600 0.014 0.000 0.983 361 E CA 0.831 57.237 56.400 0.011 0.000 0.818 361 E CB 0.194 29.899 29.700 0.009 0.000 0.758 361 E HN 0.189 nan 8.360 nan 0.000 0.467 362 K N 0.280 120.688 120.400 0.013 0.000 2.525 362 K HA 0.026 4.346 4.320 0.001 0.000 0.192 362 K C 1.356 177.969 176.600 0.021 0.000 1.029 362 K CA 0.336 56.633 56.287 0.016 0.000 1.029 362 K CB 0.291 32.797 32.500 0.010 0.000 0.814 362 K HN 0.124 nan 8.250 nan 0.000 0.503 363 L N 0.329 121.565 121.223 0.022 0.000 2.808 363 L HA 0.115 4.456 4.340 0.001 0.000 0.246 363 L C 0.381 177.271 176.870 0.033 0.000 1.153 363 L CA -0.307 54.550 54.840 0.028 0.000 0.956 363 L CB 0.339 42.411 42.059 0.020 0.000 1.270 363 L HN 0.071 nan 8.230 nan 0.000 0.528 364 D N 1.009 121.427 120.400 0.029 0.000 2.450 364 D HA 0.128 4.769 4.640 0.001 0.000 0.247 364 D C 1.173 177.494 176.300 0.034 0.000 1.162 364 D CA 1.623 55.638 54.000 0.026 0.000 0.879 364 D CB 1.300 42.112 40.800 0.020 0.000 1.163 364 D HN 0.345 nan 8.370 nan 0.000 0.472 365 G N 2.538 111.355 108.800 0.028 0.000 2.234 365 G HA2 -0.198 3.763 3.960 0.001 0.000 0.235 365 G HA3 -0.198 3.763 3.960 0.001 0.000 0.235 365 G C 0.974 175.900 174.900 0.043 0.000 0.997 365 G CA 0.385 45.501 45.100 0.027 0.000 0.623 365 G HN 1.360 nan 8.290 nan 0.000 0.514 366 G N 0.453 109.288 108.800 0.058 0.000 2.583 366 G HA2 -0.110 3.850 3.960 0.001 0.000 0.292 366 G HA3 -0.110 3.850 3.960 0.001 0.000 0.292 366 G C 0.897 175.877 174.900 0.132 0.000 1.203 366 G CA 1.868 47.011 45.100 0.071 0.000 0.987 366 G HN 2.057 nan 8.290 nan 0.000 0.554 367 I N -2.622 118.029 120.570 0.135 0.000 3.707 367 I HA 0.618 4.789 4.170 0.001 0.000 0.330 367 I C 1.201 177.419 176.117 0.169 0.000 1.572 367 I CA 0.249 61.698 61.300 0.249 0.000 1.104 367 I CB 1.101 39.206 38.000 0.175 0.000 1.240 367 I HN 0.277 nan 8.210 nan 0.000 0.475 368 E N 2.820 123.054 120.200 0.056 0.000 2.051 368 E HA -0.063 4.288 4.350 0.001 0.000 0.192 368 E C -0.640 175.898 176.600 -0.104 0.000 0.991 368 E CA 1.817 58.208 56.400 -0.016 0.000 0.799 368 E CB -1.212 28.472 29.700 -0.026 0.000 0.748 368 E HN 0.488 nan 8.360 nan 0.000 0.449 369 P HA -0.048 nan 4.420 nan 0.000 0.242 369 P C -0.202 176.776 177.300 -0.536 0.000 1.197 369 P CA 0.866 63.695 63.100 -0.453 0.000 0.765 369 P CB 0.005 31.319 31.700 -0.644 0.000 0.936 370 Y N -1.594 118.707 120.300 0.002 0.000 2.584 370 Y HA 0.335 4.885 4.550 0.001 0.000 0.254 370 Y C 1.001 176.902 175.900 0.003 0.000 1.177 370 Y CA -0.691 57.411 58.100 0.003 0.000 1.216 370 Y CB 0.009 38.472 38.460 0.004 0.000 1.172 370 Y HN -0.240 nan 8.280 nan 0.000 0.529 371 R N 1.436 121.984 120.500 0.081 0.000 2.308 371 R HA 0.542 4.883 4.340 0.001 0.000 0.305 371 R C -1.082 175.236 176.300 0.031 0.000 1.053 371 R CA -0.207 55.926 56.100 0.055 0.000 0.957 371 R CB 0.549 30.867 30.300 0.032 0.000 1.022 371 R HN 0.172 nan 8.270 nan 0.000 0.461 372 L N 5.286 126.527 121.223 0.031 0.000 2.317 372 L HA 0.518 4.858 4.340 0.001 0.000 0.281 372 L C -1.764 175.112 176.870 0.010 0.000 1.024 372 L CA -2.256 52.595 54.840 0.019 0.000 0.810 372 L CB 1.587 43.660 42.059 0.023 0.000 1.240 372 L HN 0.518 nan 8.230 nan 0.000 0.427 373 P HA 0.118 nan 4.420 nan 0.000 0.272 373 P C -0.837 176.461 177.300 -0.003 0.000 1.223 373 P CA -0.444 62.655 63.100 -0.001 0.000 0.784 373 P CB 0.555 32.252 31.700 -0.004 0.000 0.923 374 E N 1.263 121.460 120.200 -0.006 0.000 2.152 374 E HA 0.175 4.525 4.350 0.001 0.000 0.285 374 E C -0.904 175.689 176.600 -0.013 0.000 1.043 374 E CA -0.330 56.064 56.400 -0.009 0.000 0.839 374 E CB 0.159 29.853 29.700 -0.010 0.000 1.069 374 E HN 0.095 nan 8.360 nan 0.000 0.399 375 V N 7.279 127.183 119.914 -0.016 0.000 2.223 375 V HA 0.166 4.287 4.120 0.001 0.000 0.249 375 V C 0.428 176.507 176.094 -0.025 0.000 1.233 375 V CA -0.213 62.075 62.300 -0.020 0.000 1.131 375 V CB -0.858 30.952 31.823 -0.021 0.000 1.298 375 V HN 0.630 nan 8.190 nan 0.000 0.498 376 I N 5.364 125.920 120.570 -0.023 0.000 2.421 376 I HA 0.228 4.398 4.170 0.001 0.000 0.291 376 I C 0.657 176.757 176.117 -0.030 0.000 1.089 376 I CA 0.361 61.645 61.300 -0.026 0.000 1.354 376 I CB 0.362 38.349 38.000 -0.022 0.000 1.413 376 I HN 0.692 nan 8.210 nan 0.000 0.513 377 Q N 6.292 126.069 119.800 -0.037 0.000 2.399 377 Q HA 0.525 4.865 4.340 0.001 0.000 0.276 377 Q C -1.111 174.861 176.000 -0.047 0.000 1.098 377 Q CA -1.368 54.410 55.803 -0.042 0.000 0.827 377 Q CB 1.929 30.639 28.738 -0.048 0.000 1.386 377 Q HN 0.246 nan 8.270 nan 0.000 0.443 378 K N 0.816 121.189 120.400 -0.045 0.000 2.451 378 K HA 0.046 4.366 4.320 0.001 0.000 0.280 378 K C -0.395 176.168 176.600 -0.062 0.000 1.020 378 K CA -0.137 56.123 56.287 -0.045 0.000 1.008 378 K CB 0.694 33.171 32.500 -0.038 0.000 0.917 378 K HN 0.703 nan 8.250 nan 0.000 0.478 379 C N 5.360 124.624 119.300 -0.061 0.000 2.492 379 C HA 0.080 4.540 4.460 0.001 0.000 0.362 379 C C 0.546 175.487 174.990 -0.082 0.000 1.207 379 C CA -0.639 58.332 59.018 -0.079 0.000 1.626 379 C CB -1.585 26.117 27.740 -0.063 0.000 2.239 379 C HN 0.572 nan 8.230 nan 0.000 0.547 380 N N 3.277 121.909 118.700 -0.114 0.000 2.518 380 N HA 0.353 5.093 4.740 0.001 0.000 0.283 380 N C 0.656 176.090 175.510 -0.127 0.000 1.119 380 N CA 0.387 53.373 53.050 -0.106 0.000 0.983 380 N CB 1.856 40.273 38.487 -0.116 0.000 1.139 380 N HN 0.770 nan 8.380 nan 0.000 0.465 381 A N 4.468 127.252 122.820 -0.060 0.000 1.935 381 A HA 0.056 4.376 4.320 0.001 0.000 0.214 381 A C 0.976 178.577 177.584 0.029 0.000 1.178 381 A CA 0.697 52.729 52.037 -0.009 0.000 0.640 381 A CB 0.048 19.070 19.000 0.038 0.000 0.825 381 A HN 0.656 nan 8.150 nan 0.000 0.447 382 R N -1.307 119.210 120.500 0.028 0.000 2.539 382 R HA 0.215 4.556 4.340 0.001 0.000 0.275 382 R C -1.485 174.844 176.300 0.049 0.000 1.077 382 R CA -0.314 55.857 56.100 0.118 0.000 1.097 382 R CB 0.452 30.813 30.300 0.102 0.000 1.018 382 R HN 0.461 nan 8.270 nan 0.000 0.483 383 W N 1.847 123.178 121.300 0.053 0.000 2.335 383 W HA 0.166 4.827 4.660 0.001 0.000 0.307 383 W C 0.503 177.031 176.519 0.015 0.000 1.117 383 W CA -0.316 57.041 57.345 0.020 0.000 1.228 383 W CB 1.329 30.813 29.460 0.039 0.000 1.240 383 W HN 0.521 nan 8.180 nan 0.000 0.468 384 T N -1.132 113.508 114.554 0.143 0.000 2.913 384 T HA 0.194 4.545 4.350 0.001 0.000 0.287 384 T C 1.181 175.952 174.700 0.118 0.000 1.008 384 T CA -0.406 61.753 62.100 0.100 0.000 1.067 384 T CB 1.441 70.326 68.868 0.028 0.000 0.996 384 T HN 0.415 nan 8.240 nan 0.000 0.513 385 T N 1.622 116.235 114.554 0.099 0.000 2.685 385 T HA -0.170 4.180 4.350 0.001 0.000 0.268 385 T C 1.682 176.413 174.700 0.053 0.000 1.034 385 T CA 2.046 64.202 62.100 0.092 0.000 1.149 385 T CB -0.459 68.457 68.868 0.078 0.000 0.860 385 T HN 0.762 nan 8.240 nan 0.000 0.449 386 E N 0.938 121.154 120.200 0.028 0.000 2.110 386 E HA -0.086 4.265 4.350 0.001 0.000 0.193 386 E C 2.298 178.884 176.600 -0.024 0.000 0.988 386 E CA 1.022 57.420 56.400 -0.004 0.000 0.804 386 E CB -0.194 29.499 29.700 -0.012 0.000 0.745 386 E HN 0.600 nan 8.360 nan 0.000 0.458 387 E N 0.312 120.504 120.200 -0.014 0.000 2.106 387 E HA -0.196 4.155 4.350 0.001 0.000 0.192 387 E C 2.106 178.723 176.600 0.028 0.000 0.984 387 E CA 0.992 57.364 56.400 -0.047 0.000 0.806 387 E CB -0.027 29.587 29.700 -0.145 0.000 0.750 387 E HN 0.314 nan 8.360 nan 0.000 0.458 388 Q N 0.250 120.104 119.800 0.090 0.000 2.084 388 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 388 Q C 2.278 178.092 176.000 -0.311 0.000 0.978 388 Q CA 1.033 56.770 55.803 -0.111 0.000 0.844 388 Q CB -0.083 28.632 28.738 -0.040 0.000 0.898 388 Q HN 0.304 nan 8.270 nan 0.000 0.426 389 L N 0.219 121.322 121.223 -0.201 0.000 2.141 389 L HA -0.170 4.171 4.340 0.001 0.000 0.209 389 L C 2.188 178.964 176.870 -0.156 0.000 1.094 389 L CA 0.695 55.414 54.840 -0.201 0.000 0.763 389 L CB -0.250 41.749 42.059 -0.100 0.000 0.908 389 L HN 0.235 nan 8.230 nan 0.000 0.437 390 L N -0.693 120.457 121.223 -0.121 0.000 2.093 390 L HA -0.153 4.187 4.340 0.001 0.000 0.208 390 L C 2.852 179.661 176.870 -0.101 0.000 1.085 390 L CA 0.995 55.782 54.840 -0.088 0.000 0.755 390 L CB -0.609 41.405 42.059 -0.075 0.000 0.904 390 L HN 0.240 nan 8.230 nan 0.000 0.435 391 A N -0.220 122.494 122.820 -0.175 0.000 1.858 391 A HA -0.168 4.152 4.320 0.001 0.000 0.216 391 A C 2.324 179.809 177.584 -0.166 0.000 1.190 391 A CA 1.787 53.688 52.037 -0.227 0.000 0.617 391 A CB -0.948 17.679 19.000 -0.621 0.000 0.827 391 A HN 0.148 nan 8.150 nan 0.000 0.443 392 V N 0.223 120.009 119.914 -0.213 0.000 2.278 392 V HA -0.389 3.732 4.120 0.001 0.000 0.251 392 V C 2.678 178.719 176.094 -0.088 0.000 1.062 392 V CA 2.534 64.736 62.300 -0.163 0.000 1.038 392 V CB -0.964 30.686 31.823 -0.288 0.000 0.646 392 V HN 0.681 nan 8.190 nan 0.000 0.447 393 Q N -0.805 118.948 119.800 -0.077 0.000 2.230 393 Q HA -0.065 4.275 4.340 0.001 0.000 0.202 393 Q C 2.340 178.336 176.000 -0.008 0.000 0.963 393 Q CA 1.382 57.163 55.803 -0.037 0.000 0.866 393 Q CB -0.307 28.411 28.738 -0.033 0.000 0.931 393 Q HN 0.707 nan 8.270 nan 0.000 0.452 394 A N 0.857 123.694 122.820 0.028 0.000 1.929 394 A HA -0.111 4.210 4.320 0.001 0.000 0.216 394 A C 1.992 179.652 177.584 0.127 0.000 1.176 394 A CA 0.845 52.976 52.037 0.157 0.000 0.628 394 A CB -0.421 18.677 19.000 0.163 0.000 0.816 394 A HN 0.276 nan 8.150 nan 0.000 0.444 395 I N -0.865 119.724 120.570 0.032 0.000 2.394 395 I HA -0.205 3.965 4.170 0.001 0.000 0.251 395 I C 2.593 178.683 176.117 -0.045 0.000 1.136 395 I CA 1.555 62.851 61.300 -0.007 0.000 1.425 395 I CB -0.197 37.759 38.000 -0.074 0.000 1.079 395 I HN 0.279 nan 8.210 nan 0.000 0.425 396 R N 1.557 122.055 120.500 -0.005 0.000 2.115 396 R HA -0.129 4.211 4.340 0.001 0.000 0.226 396 R C 2.117 178.476 176.300 0.098 0.000 1.100 396 R CA 1.587 57.719 56.100 0.053 0.000 0.980 396 R CB -0.211 30.107 30.300 0.031 0.000 0.875 396 R HN 0.225 nan 8.270 nan 0.000 0.445 397 K N -1.618 118.755 120.400 -0.045 0.000 2.202 397 K HA -0.019 4.302 4.320 0.001 0.000 0.201 397 K C 0.884 177.327 176.600 -0.262 0.000 1.051 397 K CA 0.753 56.929 56.287 -0.184 0.000 0.977 397 K CB 0.156 32.364 32.500 -0.487 0.000 0.792 397 K HN 0.198 nan 8.250 nan 0.000 0.469 398 Y N -0.640 119.618 120.300 -0.070 0.000 2.507 398 Y HA 0.238 4.788 4.550 0.001 0.000 0.263 398 Y C 1.522 176.884 175.900 -0.897 0.000 1.093 398 Y CA 0.367 58.341 58.100 -0.210 0.000 1.285 398 Y CB 0.712 39.093 38.460 -0.132 0.000 1.115 398 Y HN 0.325 nan 8.280 nan 0.000 0.533 399 G N 0.904 109.046 108.800 -1.096 0.000 3.031 399 G HA2 -0.349 3.612 3.960 0.001 0.000 0.289 399 G HA3 -0.349 3.612 3.960 0.001 0.000 0.289 399 G C 1.143 175.606 174.900 -0.728 0.000 1.393 399 G CA 0.468 44.656 45.100 -1.521 0.000 1.010 399 G HN 0.299 nan 8.290 nan 0.000 0.579 400 R N 0.941 120.937 120.500 -0.841 0.000 2.437 400 R HA 0.223 4.564 4.340 0.001 0.000 0.257 400 R C -0.001 175.669 176.300 -1.050 0.000 0.927 400 R CA 0.178 55.748 56.100 -0.882 0.000 1.078 400 R CB 0.452 30.336 30.300 -0.693 0.000 1.161 400 R HN 0.349 nan 8.270 nan 0.000 0.529 401 D N 0.747 120.793 120.400 -0.589 0.000 2.489 401 D HA -0.051 4.589 4.640 0.001 0.000 0.237 401 D C 0.545 176.673 176.300 -0.287 0.000 1.212 401 D CA -0.014 53.768 54.000 -0.364 0.000 1.058 401 D CB -0.049 40.647 40.800 -0.173 0.000 1.098 401 D HN 0.018 nan 8.370 nan 0.000 0.509 402 F N 1.369 121.282 119.950 -0.061 0.000 2.192 402 F HA -0.206 4.321 4.527 0.000 0.000 0.301 402 F C 2.446 178.232 175.800 -0.023 0.000 1.079 402 F CA 0.756 58.751 58.000 -0.009 0.000 1.303 402 F CB -0.570 38.412 39.000 -0.031 0.000 1.024 402 F HN 0.328 nan 8.300 nan 0.000 0.494 403 Q N 0.925 120.787 119.800 0.103 0.000 2.046 403 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 403 Q C 2.234 178.189 176.000 -0.075 0.000 0.975 403 Q CA 1.902 57.717 55.803 0.020 0.000 0.836 403 Q CB -0.618 28.122 28.738 0.003 0.000 0.896 403 Q HN 0.306 nan 8.270 nan 0.000 0.428 404 A N 0.343 123.054 122.820 -0.181 0.000 1.858 404 A HA -0.150 4.171 4.320 0.001 0.000 0.216 404 A C 2.176 179.554 177.584 -0.343 0.000 1.190 404 A CA 1.612 53.405 52.037 -0.406 0.000 0.617 404 A CB -0.885 17.638 19.000 -0.796 0.000 0.827 404 A HN 0.478 nan 8.150 nan 0.000 0.443 405 I N -0.383 120.077 120.570 -0.183 0.000 2.151 405 I HA -0.273 3.897 4.170 0.001 0.000 0.243 405 I C 2.845 178.954 176.117 -0.013 0.000 1.080 405 I CA 1.712 63.000 61.300 -0.020 0.000 1.339 405 I CB -0.296 37.784 38.000 0.134 0.000 1.039 405 I HN 0.431 nan 8.210 nan 0.000 0.409 406 S N 0.362 116.066 115.700 0.008 0.000 2.382 406 S HA -0.205 4.265 4.470 0.001 0.000 0.228 406 S C 1.691 176.256 174.600 -0.059 0.000 1.027 406 S CA 1.690 59.883 58.200 -0.011 0.000 0.991 406 S CB -0.292 62.921 63.200 0.021 0.000 0.823 406 S HN 0.381 nan 8.310 nan 0.000 0.469 407 D N 0.576 120.929 120.400 -0.077 0.000 2.224 407 D HA 0.009 4.649 4.640 0.001 0.000 0.205 407 D C 2.010 178.264 176.300 -0.077 0.000 0.965 407 D CA 0.653 54.604 54.000 -0.081 0.000 0.852 407 D CB -0.248 40.495 40.800 -0.095 0.000 0.947 407 D HN 0.311 nan 8.370 nan 0.000 0.494 408 V N 1.130 120.996 119.914 -0.080 0.000 2.379 408 V HA -0.166 3.954 4.120 0.001 0.000 0.245 408 V C 2.460 178.522 176.094 -0.053 0.000 1.044 408 V CA 0.976 63.251 62.300 -0.041 0.000 1.036 408 V CB -0.190 31.639 31.823 0.010 0.000 0.664 408 V HN 0.153 nan 8.190 nan 0.000 0.453 409 I N -0.130 120.392 120.570 -0.081 0.000 2.202 409 I HA 0.005 4.175 4.170 0.001 0.000 0.242 409 I C 2.197 178.238 176.117 -0.126 0.000 1.091 409 I CA 1.489 62.714 61.300 -0.125 0.000 1.368 409 I CB -0.616 37.264 38.000 -0.201 0.000 1.058 409 I HN 0.492 nan 8.210 nan 0.000 0.410 410 G N 1.181 109.912 108.800 -0.115 0.000 2.420 410 G HA2 -0.301 3.659 3.960 0.001 0.000 0.221 410 G HA3 -0.301 3.659 3.960 0.001 0.000 0.221 410 G C 0.667 175.497 174.900 -0.116 0.000 1.117 410 G CA 0.374 45.414 45.100 -0.100 0.000 0.657 410 G HN 0.474 nan 8.290 nan 0.000 0.512 411 N N 0.178 118.780 118.700 -0.164 0.000 2.275 411 N HA 0.279 5.020 4.740 0.001 0.000 0.236 411 N C -0.186 175.182 175.510 -0.236 0.000 1.154 411 N CA -0.023 52.921 53.050 -0.176 0.000 0.866 411 N CB 0.488 38.873 38.487 -0.169 0.000 1.093 411 N HN 0.312 nan 8.380 nan 0.000 0.515 412 K N 0.753 121.009 120.400 -0.241 0.000 2.397 412 K HA 0.300 4.621 4.320 0.001 0.000 0.253 412 K C -0.088 176.450 176.600 -0.104 0.000 0.932 412 K CA -0.431 55.705 56.287 -0.252 0.000 0.795 412 K CB 2.320 34.554 32.500 -0.442 0.000 1.159 412 K HN 0.290 nan 8.250 nan 0.000 0.424 413 S N 0.049 115.720 115.700 -0.049 0.000 2.624 413 S HA 0.140 4.610 4.470 0.001 0.000 0.263 413 S C 1.464 176.087 174.600 0.039 0.000 1.287 413 S CA -0.705 57.492 58.200 -0.005 0.000 0.990 413 S CB 0.660 63.861 63.200 0.002 0.000 0.950 413 S HN 0.231 nan 8.310 nan 0.000 0.561 414 V N 0.951 120.884 119.914 0.033 0.000 2.490 414 V HA -0.106 4.014 4.120 0.001 0.000 0.250 414 V C 2.399 178.498 176.094 0.009 0.000 1.061 414 V CA 1.601 63.928 62.300 0.044 0.000 1.064 414 V CB -0.914 30.924 31.823 0.024 0.000 0.670 414 V HN 0.761 nan 8.190 nan 0.000 0.461 415 V N -0.515 119.404 119.914 0.008 0.000 2.453 415 V HA -0.229 3.892 4.120 0.001 0.000 0.247 415 V C 2.410 178.558 176.094 0.089 0.000 1.048 415 V CA 1.918 64.218 62.300 -0.001 0.000 1.049 415 V CB -0.114 31.709 31.823 -0.000 0.000 0.672 415 V HN 0.590 nan 8.190 nan 0.000 0.457 416 Q N -0.865 119.029 119.800 0.157 0.000 2.224 416 Q HA -0.136 4.204 4.340 0.001 0.000 0.203 416 Q C 2.170 178.461 176.000 0.486 0.000 0.970 416 Q CA 1.700 57.691 55.803 0.314 0.000 0.865 416 Q CB -0.071 28.837 28.738 0.282 0.000 0.922 416 Q HN 0.605 nan 8.270 nan 0.000 0.445 417 V N 1.027 121.176 119.914 0.392 0.000 2.323 417 V HA -0.232 3.888 4.120 0.001 0.000 0.244 417 V C 2.079 178.525 176.094 0.588 0.000 1.041 417 V CA 1.582 64.196 62.300 0.523 0.000 1.025 417 V CB -0.366 31.733 31.823 0.461 0.000 0.656 417 V HN 0.268 nan 8.190 nan 0.000 0.451 418 K N 0.171 120.711 120.400 0.234 0.000 2.103 418 K HA -0.164 4.156 4.320 0.001 0.000 0.207 418 K C 1.964 178.691 176.600 0.213 0.000 1.048 418 K CA 1.407 57.715 56.287 0.035 0.000 0.930 418 K CB -0.353 31.927 32.500 -0.366 0.000 0.716 418 K HN 0.523 nan 8.250 nan 0.000 0.444 419 N N 0.165 118.993 118.700 0.215 0.000 2.244 419 N HA -0.141 4.599 4.740 0.001 0.000 0.183 419 N C 1.732 177.372 175.510 0.218 0.000 1.016 419 N CA 0.731 53.893 53.050 0.185 0.000 0.866 419 N CB -0.095 38.500 38.487 0.179 0.000 0.980 419 N HN 0.098 nan 8.380 nan 0.000 0.430 420 F N 1.116 121.146 119.950 0.133 0.000 2.186 420 F HA -0.069 4.459 4.527 0.001 0.000 0.299 420 F C 1.807 177.652 175.800 0.075 0.000 1.090 420 F CA 1.041 59.028 58.000 -0.023 0.000 1.307 420 F CB -0.387 38.446 39.000 -0.279 0.000 1.019 420 F HN -0.139 nan 8.300 nan 0.000 0.489 421 F N -0.245 119.776 119.950 0.120 0.000 2.202 421 F HA -0.213 4.314 4.527 0.001 0.000 0.301 421 F C 2.194 177.969 175.800 -0.041 0.000 1.082 421 F CA 1.630 59.664 58.000 0.057 0.000 1.313 421 F CB -0.664 38.448 39.000 0.185 0.000 1.024 421 F HN -0.161 nan 8.300 nan 0.000 0.495 422 V N -0.930 119.065 119.914 0.134 0.000 2.575 422 V HA -0.137 3.983 4.120 0.001 0.000 0.242 422 V C 2.054 178.094 176.094 -0.089 0.000 1.045 422 V CA 1.188 63.505 62.300 0.028 0.000 1.065 422 V CB -0.560 31.282 31.823 0.032 0.000 0.717 422 V HN 0.252 nan 8.190 nan 0.000 0.467 423 N N 0.053 118.674 118.700 -0.132 0.000 2.084 423 N HA -0.144 4.597 4.740 0.001 0.000 0.190 423 N C 1.078 176.277 175.510 -0.517 0.000 1.030 423 N CA 1.666 54.538 53.050 -0.297 0.000 0.849 423 N CB -0.186 38.139 38.487 -0.269 0.000 1.012 423 N HN 0.538 nan 8.380 nan 0.000 0.423 424 Y N 0.772 120.792 120.300 -0.467 0.000 2.756 424 Y HA 0.291 4.842 4.550 0.001 0.000 0.300 424 Y C 1.769 177.429 175.900 -0.400 0.000 1.113 424 Y CA -0.428 57.361 58.100 -0.519 0.000 1.291 424 Y CB 0.123 38.164 38.460 -0.699 0.000 1.175 424 Y HN -0.059 nan 8.280 nan 0.000 0.534 425 R N 0.503 120.889 120.500 -0.190 0.000 2.070 425 R HA -0.151 4.189 4.340 0.001 0.000 0.233 425 R C 1.895 178.150 176.300 -0.075 0.000 1.137 425 R CA 1.726 57.765 56.100 -0.101 0.000 0.945 425 R CB 0.140 30.408 30.300 -0.053 0.000 0.845 425 R HN 0.392 nan 8.270 nan 0.000 0.430 426 R N -0.258 120.178 120.500 -0.105 0.000 2.055 426 R HA -0.039 4.301 4.340 0.001 0.000 0.228 426 R C 2.485 178.723 176.300 -0.105 0.000 1.143 426 R CA 1.405 57.452 56.100 -0.089 0.000 0.945 426 R CB -0.309 29.932 30.300 -0.099 0.000 0.841 426 R HN 0.203 nan 8.270 nan 0.000 0.429 427 R N -0.244 120.143 120.500 -0.189 0.000 2.117 427 R HA -0.127 4.213 4.340 0.001 0.000 0.243 427 R C 1.062 177.194 176.300 -0.280 0.000 1.143 427 R CA 1.279 57.208 56.100 -0.284 0.000 0.968 427 R CB -0.116 29.922 30.300 -0.436 0.000 0.863 427 R HN 0.139 nan 8.270 nan 0.000 0.444 428 F N 0.637 120.563 119.950 -0.041 0.000 2.668 428 F HA 0.194 4.721 4.527 0.001 0.000 0.297 428 F C -0.023 175.749 175.800 -0.045 0.000 1.124 428 F CA -1.050 56.922 58.000 -0.046 0.000 1.353 428 F CB -0.759 38.190 39.000 -0.086 0.000 0.992 428 F HN -0.030 nan 8.300 nan 0.000 0.524 429 N N 0.471 119.231 118.700 0.101 0.000 2.702 429 N HA -0.261 4.480 4.740 0.001 0.000 0.255 429 N C 1.195 176.743 175.510 0.062 0.000 0.983 429 N CA 0.400 53.488 53.050 0.064 0.000 0.768 429 N CB -1.185 37.340 38.487 0.064 0.000 0.918 429 N HN 0.379 nan 8.380 nan 0.000 0.540 430 I N -0.514 120.084 120.570 0.047 0.000 2.335 430 I HA -0.275 3.895 4.170 0.001 0.000 0.251 430 I C 1.800 177.959 176.117 0.069 0.000 1.129 430 I CA 1.117 62.435 61.300 0.031 0.000 1.402 430 I CB -0.213 37.772 38.000 -0.025 0.000 1.069 430 I HN 0.293 nan 8.210 nan 0.000 0.424 431 D N 0.919 121.357 120.400 0.064 0.000 2.117 431 D HA -0.184 4.456 4.640 0.001 0.000 0.197 431 D C 2.104 178.446 176.300 0.069 0.000 0.987 431 D CA 1.298 55.340 54.000 0.070 0.000 0.829 431 D CB -0.149 40.681 40.800 0.050 0.000 0.961 431 D HN 0.436 nan 8.370 nan 0.000 0.460 432 E N 0.090 120.325 120.200 0.059 0.000 2.072 432 E HA -0.092 4.258 4.350 0.001 0.000 0.191 432 E C 2.298 178.941 176.600 0.071 0.000 0.985 432 E CA 0.399 56.833 56.400 0.057 0.000 0.801 432 E CB 0.232 29.960 29.700 0.048 0.000 0.750 432 E HN 0.048 nan 8.360 nan 0.000 0.452 433 V N 1.464 121.422 119.914 0.073 0.000 2.407 433 V HA -0.251 3.869 4.120 0.001 0.000 0.248 433 V C 2.296 178.465 176.094 0.124 0.000 1.055 433 V CA 1.363 63.712 62.300 0.082 0.000 1.049 433 V CB -0.369 31.485 31.823 0.052 0.000 0.662 433 V HN 0.267 nan 8.190 nan 0.000 0.455 434 L N 0.251 121.552 121.223 0.130 0.000 2.093 434 L HA -0.212 4.129 4.340 0.001 0.000 0.208 434 L C 2.793 179.787 176.870 0.207 0.000 1.085 434 L CA 1.892 56.837 54.840 0.175 0.000 0.755 434 L CB -0.552 41.603 42.059 0.160 0.000 0.904 434 L HN 0.527 nan 8.230 nan 0.000 0.435 435 Q N -0.375 119.507 119.800 0.137 0.000 2.297 435 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 435 Q C 1.663 177.716 176.000 0.088 0.000 0.962 435 Q CA 1.116 56.980 55.803 0.101 0.000 0.879 435 Q CB -0.192 28.585 28.738 0.065 0.000 0.947 435 Q HN 0.508 nan 8.270 nan 0.000 0.462 436 E N 0.272 120.536 120.200 0.108 0.000 2.106 436 E HA -0.165 4.185 4.350 0.001 0.000 0.192 436 E C 1.452 178.116 176.600 0.108 0.000 0.984 436 E CA 1.063 57.515 56.400 0.087 0.000 0.806 436 E CB -0.151 29.601 29.700 0.088 0.000 0.750 436 E HN 0.547 nan 8.360 nan 0.000 0.458 437 W N 2.071 123.359 121.300 -0.021 0.000 2.388 437 W HA -0.108 4.552 4.660 0.000 0.000 0.294 437 W C 1.586 178.059 176.519 -0.077 0.000 1.212 437 W CA 1.210 58.534 57.345 -0.035 0.000 1.271 437 W CB 0.151 29.599 29.460 -0.020 0.000 1.126 437 W HN -0.016 nan 8.180 nan 0.000 0.535 438 E N -0.102 120.066 120.200 -0.053 0.000 2.204 438 E HA -0.151 4.199 4.350 0.001 0.000 0.194 438 E C 2.205 178.587 176.600 -0.364 0.000 0.989 438 E CA 1.097 57.303 56.400 -0.324 0.000 0.824 438 E CB -0.374 29.280 29.700 -0.077 0.000 0.756 438 E HN 0.303 nan 8.360 nan 0.000 0.477 439 A N 1.434 124.147 122.820 -0.179 0.000 2.168 439 A HA -0.149 4.172 4.320 0.001 0.000 0.215 439 A C 1.646 179.177 177.584 -0.089 0.000 1.152 439 A CA 1.239 53.214 52.037 -0.104 0.000 0.716 439 A CB -0.175 18.799 19.000 -0.044 0.000 0.794 439 A HN 0.377 nan 8.150 nan 0.000 0.465 440 E N -2.761 117.341 120.200 -0.164 0.000 2.702 440 E HA 0.314 4.665 4.350 0.001 0.000 0.225 440 E C -0.118 176.391 176.600 -0.151 0.000 0.942 440 E CA -0.308 56.033 56.400 -0.099 0.000 1.210 440 E CB -0.133 29.515 29.700 -0.087 0.000 1.143 440 E HN 0.430 nan 8.360 nan 0.000 0.544 441 H N 0.000 118.668 119.070 -0.670 0.000 2.539 441 H HA 0.000 4.556 4.556 0.001 0.000 0.296 441 H CA 0.000 55.445 56.048 -1.005 0.000 1.023 441 H CB 0.000 29.460 29.762 -0.503 0.000 1.292 441 H HN 0.000 nan 8.280 nan 0.000 0.496