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 2xag_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 -0.028 0.000 0.893 308 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 308 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 309 K N 1.457 121.836 120.400 -0.036 0.000 2.328 309 K HA 0.556 4.876 4.320 -0.000 0.000 0.246 309 K C -2.468 174.096 176.600 -0.059 0.000 0.955 309 K CA -1.752 54.504 56.287 -0.052 0.000 0.817 309 K CB 1.827 34.291 32.500 -0.061 0.000 1.208 309 K HN -0.047 nan 8.250 nan 0.000 0.432 310 P HA 0.065 nan 4.420 nan 0.000 0.264 310 P C -2.499 174.751 177.300 -0.083 0.000 1.193 310 P CA -0.835 62.218 63.100 -0.079 0.000 0.763 310 P CB -0.352 31.282 31.700 -0.110 0.000 0.810 311 P HA -0.104 nan 4.420 nan 0.000 0.257 311 P C 0.061 177.324 177.300 -0.062 0.000 1.153 311 P CA 0.218 63.289 63.100 -0.047 0.000 0.762 311 P CB 0.299 31.981 31.700 -0.029 0.000 0.743 312 K N 3.385 123.748 120.400 -0.062 0.000 2.502 312 K HA -0.016 4.304 4.320 -0.000 0.000 0.268 312 K C 1.392 177.955 176.600 -0.061 0.000 1.025 312 K CA 1.800 58.045 56.287 -0.070 0.000 1.139 312 K CB -0.691 31.784 32.500 -0.042 0.000 0.810 312 K HN 0.812 nan 8.250 nan 0.000 0.483 313 G N 3.563 112.306 108.800 -0.094 0.000 5.064 313 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.277 313 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.277 313 G C 0.026 174.899 174.900 -0.045 0.000 1.580 313 G CA -0.143 44.944 45.100 -0.022 0.000 1.109 313 G HN 0.887 nan 8.290 nan 0.000 0.695 314 M N 1.414 121.012 119.600 -0.004 0.000 2.186 314 M HA 0.236 4.716 4.480 -0.000 0.000 0.488 314 M C -0.668 175.590 176.300 -0.071 0.000 1.332 314 M CA 0.739 56.049 55.300 0.016 0.000 0.684 314 M CB -0.484 32.107 32.600 -0.015 0.000 1.962 314 M HN 0.271 nan 8.290 nan 0.000 0.552 315 F N 6.845 126.795 119.950 0.000 0.000 2.444 315 F HA 0.652 5.179 4.527 -0.000 0.000 0.342 315 F C -0.864 174.936 175.800 0.000 0.000 1.121 315 F CA -0.512 57.488 58.000 0.000 0.000 0.997 315 F CB 1.001 40.001 39.000 0.000 0.000 1.130 315 F HN 0.433 nan 8.300 nan 0.000 0.454 316 L N 3.212 124.511 121.223 0.127 0.000 2.737 316 L HA 0.550 4.890 4.340 -0.000 0.000 0.261 316 L C -0.808 176.098 176.870 0.061 0.000 0.949 316 L CA -0.713 54.179 54.840 0.086 0.000 0.952 316 L CB 1.504 43.584 42.059 0.036 0.000 1.337 316 L HN 0.415 nan 8.230 nan 0.000 0.430 317 S N -0.055 115.691 115.700 0.077 0.000 2.542 317 S HA 0.502 4.971 4.470 -0.000 0.000 0.293 317 S C 0.497 175.120 174.600 0.038 0.000 1.089 317 S CA -0.625 57.608 58.200 0.054 0.000 0.961 317 S CB 2.444 65.689 63.200 0.076 0.000 1.062 317 S HN 0.639 nan 8.310 nan 0.000 0.483 318 Q N 1.782 121.597 119.800 0.025 0.000 2.045 318 Q HA -0.295 4.045 4.340 -0.000 0.000 0.215 318 Q C 1.818 177.830 176.000 0.020 0.000 1.026 318 Q CA 2.843 58.657 55.803 0.019 0.000 0.885 318 Q CB -0.690 28.056 28.738 0.014 0.000 0.984 318 Q HN 0.950 nan 8.270 nan 0.000 0.414 319 E N -0.681 119.532 120.200 0.021 0.000 2.051 319 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 319 E C 1.471 178.083 176.600 0.020 0.000 0.991 319 E CA 1.635 58.046 56.400 0.019 0.000 0.799 319 E CB -0.342 29.369 29.700 0.018 0.000 0.748 319 E HN 0.464 nan 8.360 nan 0.000 0.449 320 D N 0.021 120.438 120.400 0.028 0.000 2.190 320 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 320 D C 1.980 178.295 176.300 0.025 0.000 0.992 320 D CA 1.511 55.529 54.000 0.030 0.000 0.854 320 D CB 0.109 40.937 40.800 0.047 0.000 0.936 320 D HN 0.143 nan 8.370 nan 0.000 0.462 321 V N 0.360 120.289 119.914 0.025 0.000 2.407 321 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 321 V C 2.047 178.150 176.094 0.015 0.000 1.041 321 V CA 1.257 63.569 62.300 0.021 0.000 1.040 321 V CB -0.516 31.319 31.823 0.020 0.000 0.671 321 V HN 0.179 nan 8.190 nan 0.000 0.455 322 E N 0.998 121.206 120.200 0.013 0.000 2.209 322 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 322 E C 2.290 178.896 176.600 0.009 0.000 0.993 322 E CA 1.260 57.666 56.400 0.010 0.000 0.819 322 E CB -0.298 29.407 29.700 0.009 0.000 0.745 322 E HN 0.619 nan 8.360 nan 0.000 0.477 323 A N 0.923 123.749 122.820 0.010 0.000 1.898 323 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 323 A C 2.351 179.939 177.584 0.007 0.000 1.181 323 A CA 1.062 53.104 52.037 0.008 0.000 0.620 323 A CB -0.236 18.769 19.000 0.009 0.000 0.819 323 A HN 0.133 nan 8.150 nan 0.000 0.442 324 V N 0.660 120.579 119.914 0.009 0.000 3.541 324 V HA -0.032 4.088 4.120 -0.000 0.000 0.267 324 V C 1.965 178.063 176.094 0.007 0.000 1.213 324 V CA 1.562 63.866 62.300 0.008 0.000 1.149 324 V CB -0.187 31.642 31.823 0.010 0.000 0.822 324 V HN 0.714 nan 8.190 nan 0.000 0.462 325 S N -0.280 115.424 115.700 0.007 0.000 2.540 325 S HA 0.297 4.767 4.470 -0.000 0.000 0.222 325 S C 1.913 176.516 174.600 0.005 0.000 1.008 325 S CA 0.483 58.687 58.200 0.006 0.000 0.939 325 S CB 0.461 63.665 63.200 0.007 0.000 0.865 325 S HN 0.406 nan 8.310 nan 0.000 0.499 326 A N 2.706 125.529 122.820 0.005 0.000 1.997 326 A HA -0.024 4.296 4.320 -0.000 0.000 0.221 326 A C 0.974 178.560 177.584 0.003 0.000 1.172 326 A CA 1.653 53.692 52.037 0.004 0.000 0.645 326 A CB -0.854 18.148 19.000 0.004 0.000 0.813 326 A HN 0.926 nan 8.150 nan 0.000 0.454 327 N N -5.374 113.328 118.700 0.003 0.000 3.344 327 N HA 0.575 5.315 4.740 -0.000 0.000 0.296 327 N C 0.477 175.989 175.510 0.003 0.000 1.571 327 N CA -0.077 52.974 53.050 0.003 0.000 0.844 327 N CB 0.497 38.985 38.487 0.002 0.000 1.718 327 N HN 0.023 nan 8.380 nan 0.000 0.589 328 A N -0.882 121.939 122.820 0.002 0.000 1.969 328 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 328 A C 1.577 179.162 177.584 0.002 0.000 1.169 328 A CA 2.205 54.243 52.037 0.002 0.000 0.635 328 A CB -1.192 17.810 19.000 0.002 0.000 0.810 328 A HN 0.848 nan 8.150 nan 0.000 0.445 329 T N -4.605 109.950 114.554 0.002 0.000 3.084 329 T HA 0.557 4.907 4.350 -0.000 0.000 0.270 329 T C 1.477 176.178 174.700 0.001 0.000 1.008 329 T CA 0.765 62.866 62.100 0.002 0.000 0.900 329 T CB 0.312 69.181 68.868 0.001 0.000 1.084 329 T HN 0.454 nan 8.240 nan 0.000 0.538 330 A N 1.903 124.724 122.820 0.002 0.000 1.948 330 A HA 0.185 4.505 4.320 -0.000 0.000 0.220 330 A C 2.691 180.277 177.584 0.002 0.000 1.177 330 A CA 1.955 53.993 52.037 0.002 0.000 0.636 330 A CB -1.464 17.537 19.000 0.003 0.000 0.815 330 A HN 0.854 nan 8.150 nan 0.000 0.449 331 A N -0.273 122.549 122.820 0.003 0.000 1.870 331 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 331 A C 2.312 179.897 177.584 0.002 0.000 1.286 331 A CA 3.330 55.369 52.037 0.003 0.000 0.682 331 A CB -1.676 17.326 19.000 0.003 0.000 0.844 331 A HN 1.018 nan 8.150 nan 0.000 0.460 332 T N -4.357 110.198 114.554 0.001 0.000 3.129 332 T HA 0.161 4.511 4.350 -0.000 0.000 0.251 332 T C 1.349 176.049 174.700 -0.001 0.000 1.117 332 T CA 1.221 63.320 62.100 -0.000 0.000 1.034 332 T CB 0.064 68.932 68.868 -0.000 0.000 0.968 332 T HN 0.350 nan 8.240 nan 0.000 0.526 333 T N 1.828 116.382 114.554 -0.001 0.000 2.781 333 T HA 0.042 4.392 4.350 -0.000 0.000 0.252 333 T C 2.059 176.758 174.700 -0.003 0.000 1.039 333 T CA 0.940 63.039 62.100 -0.002 0.000 1.147 333 T CB -0.284 68.583 68.868 -0.001 0.000 0.865 333 T HN 0.256 nan 8.240 nan 0.000 0.423 334 V N 2.012 121.924 119.914 -0.003 0.000 2.626 334 V HA -0.015 4.105 4.120 -0.000 0.000 0.252 334 V C 2.318 178.408 176.094 -0.007 0.000 1.067 334 V CA 1.187 63.484 62.300 -0.004 0.000 1.081 334 V CB -0.764 31.058 31.823 -0.003 0.000 0.686 334 V HN 0.428 nan 8.190 nan 0.000 0.468 335 L N -0.867 120.353 121.223 -0.006 0.000 2.313 335 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 335 L C 2.716 179.582 176.870 -0.008 0.000 1.119 335 L CA 1.051 55.887 54.840 -0.007 0.000 0.809 335 L CB -0.387 41.669 42.059 -0.005 0.000 0.933 335 L HN 0.247 nan 8.230 nan 0.000 0.449 336 R N -0.466 120.030 120.500 -0.006 0.000 2.090 336 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 336 R C 2.130 178.426 176.300 -0.007 0.000 1.100 336 R CA 0.494 56.590 56.100 -0.006 0.000 0.991 336 R CB -0.047 30.251 30.300 -0.004 0.000 0.893 336 R HN 0.178 nan 8.270 nan 0.000 0.443 337 Q N 0.608 120.404 119.800 -0.007 0.000 2.308 337 Q HA -0.094 4.246 4.340 -0.000 0.000 0.209 337 Q C 1.794 177.788 176.000 -0.010 0.000 0.985 337 Q CA 1.222 57.020 55.803 -0.007 0.000 0.881 337 Q CB 0.050 28.784 28.738 -0.007 0.000 0.917 337 Q HN 0.317 nan 8.270 nan 0.000 0.443 338 L N -0.999 120.217 121.223 -0.012 0.000 2.286 338 L HA -0.027 4.313 4.340 -0.000 0.000 0.203 338 L C 1.516 178.377 176.870 -0.015 0.000 1.068 338 L CA 0.445 55.276 54.840 -0.015 0.000 0.811 338 L CB -0.316 41.732 42.059 -0.020 0.000 0.989 338 L HN 0.133 nan 8.230 nan 0.000 0.467 339 D N 0.328 120.721 120.400 -0.013 0.000 2.158 339 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 339 D C 2.081 178.375 176.300 -0.010 0.000 0.995 339 D CA 1.412 55.406 54.000 -0.011 0.000 0.846 339 D CB 0.113 40.908 40.800 -0.009 0.000 0.941 339 D HN 0.233 nan 8.370 nan 0.000 0.456 340 M N 0.249 119.844 119.600 -0.009 0.000 2.191 340 M HA -0.086 4.393 4.480 -0.000 0.000 0.262 340 M C 1.666 177.961 176.300 -0.009 0.000 1.083 340 M CA 1.178 56.473 55.300 -0.008 0.000 1.154 340 M CB 0.015 32.611 32.600 -0.007 0.000 1.344 340 M HN -0.234 nan 8.290 nan 0.000 0.431 341 E N 0.933 121.127 120.200 -0.010 0.000 2.284 341 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 341 E C 1.911 178.504 176.600 -0.012 0.000 1.008 341 E CA 1.184 57.578 56.400 -0.011 0.000 0.829 341 E CB -0.402 29.291 29.700 -0.013 0.000 0.744 341 E HN 0.488 nan 8.360 nan 0.000 0.491 342 L N -0.324 120.892 121.223 -0.013 0.000 2.049 342 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 342 L C 2.390 179.253 176.870 -0.010 0.000 1.074 342 L CA 0.984 55.816 54.840 -0.013 0.000 0.749 342 L CB -0.477 41.573 42.059 -0.014 0.000 0.907 342 L HN -0.084 nan 8.230 nan 0.000 0.439 343 V N -1.011 118.898 119.914 -0.009 0.000 2.407 343 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 343 V C 2.618 178.707 176.094 -0.007 0.000 1.055 343 V CA 1.913 64.208 62.300 -0.007 0.000 1.049 343 V CB -0.084 31.735 31.823 -0.006 0.000 0.662 343 V HN 0.725 nan 8.190 nan 0.000 0.455 344 S N -1.714 113.981 115.700 -0.007 0.000 2.595 344 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 344 S C 1.429 176.025 174.600 -0.007 0.000 0.974 344 S CA 1.445 59.641 58.200 -0.007 0.000 0.942 344 S CB 0.307 63.504 63.200 -0.007 0.000 0.766 344 S HN 0.408 nan 8.310 nan 0.000 0.536 345 V N -0.045 119.864 119.914 -0.008 0.000 3.371 345 V HA 0.263 4.383 4.120 -0.000 0.000 0.246 345 V C 2.105 178.194 176.094 -0.007 0.000 1.303 345 V CA 0.319 62.615 62.300 -0.008 0.000 1.156 345 V CB 0.030 31.847 31.823 -0.009 0.000 0.929 345 V HN 0.287 nan 8.190 nan 0.000 0.459 346 K N 0.807 121.203 120.400 -0.008 0.000 2.097 346 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 346 K C 2.233 178.830 176.600 -0.006 0.000 1.050 346 K CA 1.832 58.114 56.287 -0.007 0.000 0.938 346 K CB -0.102 32.393 32.500 -0.007 0.000 0.718 346 K HN 0.514 nan 8.250 nan 0.000 0.442 347 R N 0.828 121.324 120.500 -0.005 0.000 2.066 347 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 347 R C 2.133 178.430 176.300 -0.005 0.000 1.131 347 R CA 1.564 57.661 56.100 -0.005 0.000 0.955 347 R CB -0.452 29.845 30.300 -0.004 0.000 0.851 347 R HN 0.113 nan 8.270 nan 0.000 0.432 348 Q N 0.475 120.273 119.800 -0.005 0.000 2.291 348 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 348 Q C 1.960 177.957 176.000 -0.005 0.000 0.976 348 Q CA 1.324 57.125 55.803 -0.005 0.000 0.875 348 Q CB 0.010 28.745 28.738 -0.005 0.000 0.927 348 Q HN 0.537 nan 8.270 nan 0.000 0.450 349 I N 0.228 120.795 120.570 -0.005 0.000 2.133 349 I HA -0.301 3.869 4.170 -0.000 0.000 0.238 349 I C 2.533 178.647 176.117 -0.004 0.000 1.074 349 I CA 1.132 62.429 61.300 -0.005 0.000 1.342 349 I CB -0.202 37.795 38.000 -0.005 0.000 1.053 349 I HN 0.230 nan 8.210 nan 0.000 0.404 350 Q N 0.327 120.125 119.800 -0.004 0.000 2.248 350 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 350 Q C 1.933 177.931 176.000 -0.003 0.000 0.984 350 Q CA 1.276 57.077 55.803 -0.003 0.000 0.875 350 Q CB -0.289 28.447 28.738 -0.003 0.000 0.910 350 Q HN 0.511 nan 8.270 nan 0.000 0.433 351 N N 0.785 119.483 118.700 -0.003 0.000 2.047 351 N HA -0.110 4.630 4.740 -0.000 0.000 0.193 351 N C 1.879 177.387 175.510 -0.003 0.000 1.055 351 N CA 1.033 54.081 53.050 -0.003 0.000 0.847 351 N CB -0.263 38.222 38.487 -0.003 0.000 1.038 351 N HN 0.203 nan 8.380 nan 0.000 0.427 352 I N 1.360 121.928 120.570 -0.004 0.000 2.381 352 I HA -0.277 3.893 4.170 -0.000 0.000 0.255 352 I C 2.374 178.489 176.117 -0.003 0.000 1.140 352 I CA 1.041 62.339 61.300 -0.004 0.000 1.404 352 I CB -0.219 37.778 38.000 -0.004 0.000 1.075 352 I HN 0.226 nan 8.210 nan 0.000 0.433 353 K N 0.414 120.812 120.400 -0.003 0.000 2.097 353 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 353 K C 2.186 178.784 176.600 -0.003 0.000 1.050 353 K CA 1.317 57.602 56.287 -0.003 0.000 0.938 353 K CB 0.017 32.515 32.500 -0.003 0.000 0.718 353 K HN 0.324 nan 8.250 nan 0.000 0.442 354 Q N -0.647 119.151 119.800 -0.003 0.000 2.096 354 Q HA -0.075 4.264 4.340 -0.000 0.000 0.197 354 Q C 1.785 177.783 176.000 -0.003 0.000 0.964 354 Q CA 1.447 57.249 55.803 -0.002 0.000 0.838 354 Q CB 0.281 29.017 28.738 -0.002 0.000 0.906 354 Q HN 0.252 nan 8.270 nan 0.000 0.444 355 T N 1.101 115.653 114.554 -0.003 0.000 2.665 355 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 355 T C 1.426 176.124 174.700 -0.004 0.000 1.035 355 T CA 1.643 63.741 62.100 -0.003 0.000 1.151 355 T CB -0.307 68.559 68.868 -0.003 0.000 0.862 355 T HN 0.256 nan 8.240 nan 0.000 0.438 356 N N 0.538 119.236 118.700 -0.004 0.000 2.309 356 N HA -0.008 4.732 4.740 -0.000 0.000 0.182 356 N C 1.921 177.428 175.510 -0.004 0.000 1.018 356 N CA 0.780 53.828 53.050 -0.004 0.000 0.876 356 N CB -0.332 38.153 38.487 -0.004 0.000 0.972 356 N HN 0.315 nan 8.380 nan 0.000 0.434 357 S N -0.676 115.023 115.700 -0.003 0.000 2.496 357 S HA 0.209 4.679 4.470 -0.000 0.000 0.224 357 S C 1.777 176.375 174.600 -0.002 0.000 0.996 357 S CA 0.625 58.823 58.200 -0.003 0.000 0.927 357 S CB -0.019 63.180 63.200 -0.002 0.000 0.774 357 S HN 0.323 nan 8.310 nan 0.000 0.524 358 A N 1.877 124.696 122.820 -0.003 0.000 1.872 358 A HA 0.195 4.514 4.320 -0.000 0.000 0.214 358 A C 2.089 179.671 177.584 -0.004 0.000 1.187 358 A CA 0.998 53.034 52.037 -0.003 0.000 0.614 358 A CB -0.718 18.280 19.000 -0.003 0.000 0.826 358 A HN 0.553 nan 8.150 nan 0.000 0.442 359 L N -0.811 120.409 121.223 -0.005 0.000 2.131 359 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 359 L C 2.421 179.286 176.870 -0.007 0.000 1.092 359 L CA 1.558 56.394 54.840 -0.007 0.000 0.759 359 L CB -0.550 41.504 42.059 -0.008 0.000 0.903 359 L HN 0.381 nan 8.230 nan 0.000 0.435 360 K N 0.042 120.438 120.400 -0.006 0.000 2.211 360 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 360 K C 1.984 178.581 176.600 -0.004 0.000 1.050 360 K CA 0.872 57.156 56.287 -0.005 0.000 0.945 360 K CB 0.053 32.551 32.500 -0.004 0.000 0.732 360 K HN 0.322 nan 8.250 nan 0.000 0.451 361 E N 0.651 120.850 120.200 -0.003 0.000 2.106 361 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 361 E C 1.752 178.351 176.600 -0.001 0.000 0.984 361 E CA 1.045 57.444 56.400 -0.001 0.000 0.806 361 E CB 0.165 29.865 29.700 0.000 0.000 0.750 361 E HN 0.221 nan 8.360 nan 0.000 0.458 362 K N 0.572 120.970 120.400 -0.005 0.000 2.025 362 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 362 K C 1.949 178.541 176.600 -0.013 0.000 1.049 362 K CA 0.765 57.047 56.287 -0.008 0.000 0.933 362 K CB -0.100 32.394 32.500 -0.010 0.000 0.714 362 K HN 0.133 nan 8.250 nan 0.000 0.438 363 L N 2.048 123.261 121.223 -0.016 0.000 2.700 363 L HA -0.068 4.272 4.340 -0.000 0.000 0.240 363 L C 0.257 177.119 176.870 -0.013 0.000 1.162 363 L CA -0.139 54.687 54.840 -0.023 0.000 0.874 363 L CB -1.138 40.908 42.059 -0.022 0.000 1.001 363 L HN 0.229 nan 8.230 nan 0.000 0.447 364 D N 1.072 121.469 120.400 -0.004 0.000 2.752 364 D HA 0.023 4.663 4.640 -0.000 0.000 0.225 364 D C 1.431 177.739 176.300 0.013 0.000 1.104 364 D CA 1.357 55.360 54.000 0.005 0.000 0.832 364 D CB 0.529 41.334 40.800 0.010 0.000 1.161 364 D HN 0.341 nan 8.370 nan 0.000 0.505 365 G N 2.151 110.960 108.800 0.015 0.000 2.189 365 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.267 365 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.267 365 G C 1.037 175.953 174.900 0.026 0.000 0.975 365 G CA 0.525 45.640 45.100 0.025 0.000 0.644 365 G HN 1.785 nan 8.290 nan 0.000 0.537 366 G N -0.361 108.444 108.800 0.009 0.000 2.645 366 G HA2 0.021 3.981 3.960 -0.000 0.000 0.239 366 G HA3 0.021 3.981 3.960 -0.000 0.000 0.239 366 G C 0.604 175.497 174.900 -0.012 0.000 1.331 366 G CA 0.544 45.643 45.100 -0.002 0.000 0.890 366 G HN 1.907 nan 8.290 nan 0.000 0.572 367 I N -2.834 117.725 120.570 -0.019 0.000 3.805 367 I HA 0.460 4.630 4.170 -0.000 0.000 0.337 367 I C 1.381 177.562 176.117 0.108 0.000 1.539 367 I CA -0.090 61.186 61.300 -0.040 0.000 1.176 367 I CB 0.616 38.551 38.000 -0.108 0.000 1.248 367 I HN 0.300 nan 8.210 nan 0.000 0.437 368 E N 2.860 123.130 120.200 0.117 0.000 2.038 368 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 368 E C -0.559 176.135 176.600 0.157 0.000 1.000 368 E CA 1.572 58.039 56.400 0.112 0.000 0.803 368 E CB -1.538 28.203 29.700 0.069 0.000 0.750 368 E HN 0.496 nan 8.360 nan 0.000 0.448 369 P HA -0.002 nan 4.420 nan 0.000 0.256 369 P C -0.065 177.212 177.300 -0.039 0.000 1.335 369 P CA 0.695 63.831 63.100 0.059 0.000 0.808 369 P CB -0.597 31.082 31.700 -0.034 0.000 1.305 370 Y N -1.870 118.432 120.300 0.003 0.000 2.563 370 Y HA 0.284 4.834 4.550 -0.000 0.000 0.250 370 Y C 1.257 177.160 175.900 0.005 0.000 1.126 370 Y CA -0.730 57.372 58.100 0.004 0.000 1.231 370 Y CB 0.595 39.058 38.460 0.005 0.000 1.288 370 Y HN -0.230 nan 8.280 nan 0.000 0.537 371 R N 1.621 122.208 120.500 0.146 0.000 2.539 371 R HA 0.429 4.769 4.340 -0.000 0.000 0.275 371 R C -0.993 175.339 176.300 0.053 0.000 1.077 371 R CA -0.128 56.023 56.100 0.085 0.000 1.097 371 R CB 0.632 30.969 30.300 0.061 0.000 1.018 371 R HN 0.136 nan 8.270 nan 0.000 0.483 372 L N 5.169 126.417 121.223 0.042 0.000 2.319 372 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 372 L C -1.653 175.228 176.870 0.018 0.000 1.005 372 L CA -2.232 52.624 54.840 0.027 0.000 0.828 372 L CB 1.524 43.600 42.059 0.028 0.000 1.227 372 L HN 0.515 nan 8.230 nan 0.000 0.415 373 P HA -0.124 nan 4.420 nan 0.000 0.271 373 P C -0.401 176.902 177.300 0.005 0.000 1.197 373 P CA -0.070 63.035 63.100 0.007 0.000 0.777 373 P CB 0.632 32.335 31.700 0.004 0.000 0.827 374 E N 0.552 120.753 120.200 0.003 0.000 2.344 374 E HA 0.107 4.457 4.350 -0.000 0.000 0.270 374 E C -0.294 176.304 176.600 -0.004 0.000 1.021 374 E CA -0.234 56.166 56.400 -0.000 0.000 0.887 374 E CB 0.187 29.886 29.700 -0.002 0.000 0.997 374 E HN 0.180 nan 8.360 nan 0.000 0.429 375 V N 6.192 126.102 119.914 -0.006 0.000 2.159 375 V HA 0.086 4.206 4.120 -0.000 0.000 0.296 375 V C 0.343 176.429 176.094 -0.013 0.000 1.762 375 V CA -0.077 62.218 62.300 -0.010 0.000 1.708 375 V CB -1.662 30.154 31.823 -0.011 0.000 1.484 375 V HN 0.483 nan 8.190 nan 0.000 0.512 376 I N 3.367 123.930 120.570 -0.012 0.000 2.576 376 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 376 I C 0.431 176.538 176.117 -0.017 0.000 1.126 376 I CA 0.593 61.885 61.300 -0.013 0.000 1.362 376 I CB -0.340 37.654 38.000 -0.010 0.000 1.419 376 I HN 0.759 nan 8.210 nan 0.000 0.533 377 Q N 4.185 123.972 119.800 -0.021 0.000 2.403 377 Q HA 0.560 4.900 4.340 -0.000 0.000 0.267 377 Q C -1.417 174.564 176.000 -0.032 0.000 0.991 377 Q CA -1.231 54.556 55.803 -0.026 0.000 0.906 377 Q CB 1.414 30.134 28.738 -0.030 0.000 1.422 377 Q HN 0.350 nan 8.270 nan 0.000 0.400 378 K N 0.778 121.158 120.400 -0.034 0.000 2.138 378 K HA 0.443 4.763 4.320 -0.000 0.000 0.251 378 K C -0.314 176.255 176.600 -0.051 0.000 1.015 378 K CA -0.309 55.956 56.287 -0.037 0.000 0.917 378 K CB 0.916 33.398 32.500 -0.031 0.000 1.021 378 K HN 0.664 nan 8.250 nan 0.000 0.485 379 C N 1.121 120.390 119.300 -0.053 0.000 2.560 379 C HA 0.362 4.822 4.460 -0.000 0.000 0.334 379 C C -0.102 174.837 174.990 -0.086 0.000 1.404 379 C CA -0.163 58.811 59.018 -0.072 0.000 2.410 379 C CB 0.020 27.725 27.740 -0.059 0.000 2.268 379 C HN 0.798 nan 8.230 nan 0.000 0.673 380 N N -1.245 117.383 118.700 -0.120 0.000 2.935 380 N HA 0.344 5.084 4.740 -0.000 0.000 0.248 380 N C -0.172 175.238 175.510 -0.168 0.000 1.276 380 N CA 0.232 53.205 53.050 -0.129 0.000 0.906 380 N CB 1.771 40.175 38.487 -0.138 0.000 1.564 380 N HN 0.666 nan 8.380 nan 0.000 0.500 381 A N 1.624 124.377 122.820 -0.112 0.000 1.997 381 A HA 0.245 4.565 4.320 -0.000 0.000 0.212 381 A C 0.746 178.284 177.584 -0.078 0.000 1.178 381 A CA 0.863 52.856 52.037 -0.073 0.000 0.698 381 A CB 0.080 19.073 19.000 -0.011 0.000 0.842 381 A HN 0.509 nan 8.150 nan 0.000 0.458 382 R N -0.992 119.461 120.500 -0.078 0.000 2.357 382 R HA 0.354 4.694 4.340 -0.000 0.000 0.296 382 R C -1.635 174.621 176.300 -0.074 0.000 1.052 382 R CA -0.296 55.807 56.100 0.005 0.000 0.988 382 R CB 0.300 30.623 30.300 0.040 0.000 1.025 382 R HN 0.498 nan 8.270 nan 0.000 0.469 383 W N 3.280 124.643 121.300 0.105 0.000 2.387 383 W HA 0.184 4.844 4.660 -0.000 0.000 0.310 383 W C 0.436 176.999 176.519 0.074 0.000 1.181 383 W CA -0.374 57.032 57.345 0.101 0.000 1.333 383 W CB 0.776 30.334 29.460 0.164 0.000 1.286 383 W HN 0.535 nan 8.180 nan 0.000 0.455 384 T N -1.013 113.667 114.554 0.211 0.000 2.868 384 T HA 0.108 4.458 4.350 -0.000 0.000 0.292 384 T C 1.237 176.048 174.700 0.185 0.000 1.028 384 T CA -0.262 61.930 62.100 0.154 0.000 1.059 384 T CB 1.313 70.227 68.868 0.077 0.000 0.991 384 T HN 0.434 nan 8.240 nan 0.000 0.531 385 T N 0.344 114.979 114.554 0.135 0.000 2.759 385 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 385 T C 1.680 176.431 174.700 0.086 0.000 1.042 385 T CA 1.608 63.777 62.100 0.114 0.000 1.140 385 T CB -0.466 68.452 68.868 0.083 0.000 0.864 385 T HN 0.881 nan 8.240 nan 0.000 0.455 386 E N 1.480 121.721 120.200 0.069 0.000 2.035 386 E HA -0.281 4.069 4.350 -0.000 0.000 0.204 386 E C 2.125 178.762 176.600 0.062 0.000 1.025 386 E CA 1.804 58.231 56.400 0.046 0.000 0.835 386 E CB -0.166 29.553 29.700 0.031 0.000 0.764 386 E HN 0.597 nan 8.360 nan 0.000 0.457 387 E N 0.066 120.326 120.200 0.100 0.000 2.085 387 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 387 E C 2.348 179.080 176.600 0.219 0.000 0.994 387 E CA 1.780 58.263 56.400 0.139 0.000 0.801 387 E CB -0.073 29.692 29.700 0.108 0.000 0.743 387 E HN 0.408 nan 8.360 nan 0.000 0.453 388 Q N 0.078 120.041 119.800 0.272 0.000 2.135 388 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 388 Q C 2.280 178.264 176.000 -0.027 0.000 0.981 388 Q CA 1.017 56.916 55.803 0.160 0.000 0.856 388 Q CB -0.110 28.747 28.738 0.199 0.000 0.902 388 Q HN 0.327 nan 8.270 nan 0.000 0.425 389 L N -0.005 121.192 121.223 -0.044 0.000 2.072 389 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 389 L C 2.252 179.070 176.870 -0.087 0.000 1.079 389 L CA 0.670 55.440 54.840 -0.117 0.000 0.752 389 L CB -0.291 41.718 42.059 -0.083 0.000 0.906 389 L HN 0.195 nan 8.230 nan 0.000 0.436 390 L N -0.351 120.851 121.223 -0.036 0.000 2.013 390 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 390 L C 2.852 179.700 176.870 -0.037 0.000 1.073 390 L CA 1.477 56.306 54.840 -0.019 0.000 0.753 390 L CB -0.791 41.271 42.059 0.005 0.000 0.890 390 L HN 0.265 nan 8.230 nan 0.000 0.432 391 A N -0.378 122.396 122.820 -0.076 0.000 1.852 391 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 391 A C 2.335 179.825 177.584 -0.156 0.000 1.215 391 A CA 2.359 54.282 52.037 -0.190 0.000 0.641 391 A CB -1.287 17.372 19.000 -0.568 0.000 0.838 391 A HN 0.170 nan 8.150 nan 0.000 0.450 392 V N 0.017 119.836 119.914 -0.157 0.000 2.439 392 V HA -0.360 3.760 4.120 -0.000 0.000 0.253 392 V C 2.664 178.701 176.094 -0.095 0.000 1.074 392 V CA 2.556 64.775 62.300 -0.134 0.000 1.076 392 V CB -0.759 30.885 31.823 -0.298 0.000 0.664 392 V HN 0.674 nan 8.190 nan 0.000 0.461 393 Q N -1.325 118.429 119.800 -0.076 0.000 2.163 393 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 393 Q C 2.442 178.434 176.000 -0.014 0.000 0.954 393 Q CA 1.196 56.972 55.803 -0.044 0.000 0.851 393 Q CB -0.286 28.430 28.738 -0.038 0.000 0.928 393 Q HN 0.678 nan 8.270 nan 0.000 0.459 394 A N 1.464 124.303 122.820 0.033 0.000 1.892 394 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 394 A C 2.051 179.708 177.584 0.121 0.000 1.188 394 A CA 1.347 53.484 52.037 0.168 0.000 0.631 394 A CB -0.827 18.295 19.000 0.204 0.000 0.822 394 A HN 0.320 nan 8.150 nan 0.000 0.447 395 I N -0.971 119.617 120.570 0.029 0.000 2.151 395 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 395 I C 2.640 178.727 176.117 -0.051 0.000 1.080 395 I CA 1.983 63.268 61.300 -0.025 0.000 1.339 395 I CB -0.416 37.536 38.000 -0.080 0.000 1.039 395 I HN 0.322 nan 8.210 nan 0.000 0.409 396 R N 1.587 122.090 120.500 0.006 0.000 2.159 396 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 396 R C 2.044 178.457 176.300 0.189 0.000 1.131 396 R CA 1.670 57.821 56.100 0.086 0.000 0.982 396 R CB -0.286 30.039 30.300 0.042 0.000 0.868 396 R HN 0.291 nan 8.270 nan 0.000 0.453 397 K N -1.930 118.483 120.400 0.021 0.000 2.391 397 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 397 K C 0.182 176.684 176.600 -0.164 0.000 1.087 397 K CA 0.362 56.605 56.287 -0.075 0.000 1.012 397 K CB 0.515 32.776 32.500 -0.399 0.000 0.925 397 K HN 0.198 nan 8.250 nan 0.000 0.547 398 Y N -0.577 119.668 120.300 -0.093 0.000 2.527 398 Y HA 0.230 4.780 4.550 -0.000 0.000 0.247 398 Y C 1.237 176.587 175.900 -0.916 0.000 1.138 398 Y CA 0.103 58.057 58.100 -0.243 0.000 1.228 398 Y CB 0.939 39.313 38.460 -0.142 0.000 1.252 398 Y HN 0.236 nan 8.280 nan 0.000 0.531 399 G N 1.429 109.334 108.800 -1.492 0.000 2.620 399 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.315 399 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.315 399 G C 1.193 175.640 174.900 -0.754 0.000 1.179 399 G CA 0.953 45.037 45.100 -1.694 0.000 0.971 399 G HN 0.361 nan 8.290 nan 0.000 0.544 400 R N 0.973 120.973 120.500 -0.834 0.000 2.393 400 R HA 0.221 4.561 4.340 -0.000 0.000 0.244 400 R C 0.408 175.942 176.300 -1.276 0.000 0.920 400 R CA 0.314 55.803 56.100 -1.020 0.000 1.076 400 R CB 0.256 30.109 30.300 -0.744 0.000 1.119 400 R HN 0.385 nan 8.270 nan 0.000 0.524 401 D N 0.598 120.586 120.400 -0.686 0.000 2.597 401 D HA -0.075 4.565 4.640 -0.000 0.000 0.228 401 D C 0.384 176.480 176.300 -0.340 0.000 1.120 401 D CA -0.006 53.734 54.000 -0.433 0.000 1.083 401 D CB -0.184 40.484 40.800 -0.220 0.000 1.116 401 D HN 0.070 nan 8.370 nan 0.000 0.487 402 F N 0.746 120.643 119.950 -0.087 0.000 2.287 402 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 402 F C 2.404 178.181 175.800 -0.039 0.000 1.069 402 F CA 0.595 58.572 58.000 -0.038 0.000 1.372 402 F CB -0.576 38.377 39.000 -0.079 0.000 1.056 402 F HN 0.294 nan 8.300 nan 0.000 0.523 403 Q N 1.256 121.093 119.800 0.063 0.000 2.016 403 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 403 Q C 2.283 178.237 176.000 -0.077 0.000 0.978 403 Q CA 2.070 57.875 55.803 0.004 0.000 0.833 403 Q CB -0.818 27.910 28.738 -0.016 0.000 0.895 403 Q HN 0.281 nan 8.270 nan 0.000 0.427 404 A N 0.704 123.411 122.820 -0.188 0.000 1.851 404 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 404 A C 2.244 179.631 177.584 -0.328 0.000 1.195 404 A CA 1.825 53.634 52.037 -0.380 0.000 0.622 404 A CB -1.105 17.447 19.000 -0.747 0.000 0.831 404 A HN 0.506 nan 8.150 nan 0.000 0.444 405 I N -0.100 120.334 120.570 -0.226 0.000 2.143 405 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 405 I C 2.855 178.972 176.117 -0.000 0.000 1.068 405 I CA 1.840 63.121 61.300 -0.033 0.000 1.326 405 I CB -0.522 37.547 38.000 0.114 0.000 1.028 405 I HN 0.495 nan 8.210 nan 0.000 0.412 406 S N 0.924 116.637 115.700 0.022 0.000 2.359 406 S HA -0.265 4.205 4.470 -0.000 0.000 0.222 406 S C 1.789 176.373 174.600 -0.027 0.000 1.038 406 S CA 2.165 60.375 58.200 0.017 0.000 1.051 406 S CB -0.440 62.778 63.200 0.030 0.000 0.944 406 S HN 0.417 nan 8.310 nan 0.000 0.433 407 D N 0.753 121.121 120.400 -0.053 0.000 2.116 407 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 407 D C 2.202 178.474 176.300 -0.047 0.000 0.998 407 D CA 1.360 55.327 54.000 -0.056 0.000 0.836 407 D CB -0.878 39.877 40.800 -0.074 0.000 0.951 407 D HN 0.349 nan 8.370 nan 0.000 0.449 408 V N 1.528 121.410 119.914 -0.053 0.000 2.255 408 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 408 V C 2.593 178.684 176.094 -0.004 0.000 1.051 408 V CA 1.313 63.606 62.300 -0.011 0.000 1.018 408 V CB -0.402 31.439 31.823 0.031 0.000 0.641 408 V HN 0.165 nan 8.190 nan 0.000 0.445 409 I N -0.506 120.058 120.570 -0.010 0.000 2.454 409 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 409 I C 1.997 178.083 176.117 -0.052 0.000 1.156 409 I CA 1.221 62.506 61.300 -0.025 0.000 1.433 409 I CB -0.630 37.352 38.000 -0.029 0.000 1.082 409 I HN 0.546 nan 8.210 nan 0.000 0.432 410 G N 1.763 110.532 108.800 -0.051 0.000 4.677 410 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.215 410 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.215 410 G C 0.489 175.345 174.900 -0.073 0.000 1.506 410 G CA 0.258 45.326 45.100 -0.054 0.000 1.016 410 G HN 0.501 nan 8.290 nan 0.000 0.653 411 N N 1.368 120.005 118.700 -0.105 0.000 2.758 411 N HA 0.427 5.167 4.740 -0.000 0.000 0.293 411 N C -0.248 175.146 175.510 -0.194 0.000 1.273 411 N CA 0.016 52.989 53.050 -0.127 0.000 1.022 411 N CB 0.649 39.063 38.487 -0.123 0.000 1.334 411 N HN 0.451 nan 8.380 nan 0.000 0.519 412 K N 0.255 120.553 120.400 -0.171 0.000 2.443 412 K HA 0.278 4.598 4.320 -0.000 0.000 0.252 412 K C -0.540 176.023 176.600 -0.062 0.000 0.933 412 K CA -0.493 55.683 56.287 -0.186 0.000 0.792 412 K CB 2.019 34.334 32.500 -0.307 0.000 1.185 412 K HN 0.377 nan 8.250 nan 0.000 0.425 413 S N 0.051 115.730 115.700 -0.035 0.000 2.576 413 S HA 0.086 4.556 4.470 -0.000 0.000 0.276 413 S C 1.448 176.076 174.600 0.047 0.000 1.339 413 S CA -0.745 57.457 58.200 0.003 0.000 1.039 413 S CB 0.789 63.989 63.200 0.001 0.000 0.902 413 S HN 0.294 nan 8.310 nan 0.000 0.516 414 V N 2.390 122.330 119.914 0.043 0.000 2.944 414 V HA -0.147 3.973 4.120 -0.000 0.000 0.265 414 V C 2.089 178.203 176.094 0.034 0.000 1.125 414 V CA 1.587 63.927 62.300 0.066 0.000 1.145 414 V CB -1.668 30.186 31.823 0.051 0.000 0.725 414 V HN 0.849 nan 8.190 nan 0.000 0.510 415 V N -0.709 119.223 119.914 0.031 0.000 2.403 415 V HA -0.115 4.005 4.120 -0.000 0.000 0.239 415 V C 2.237 178.388 176.094 0.094 0.000 1.041 415 V CA 1.559 63.867 62.300 0.012 0.000 1.051 415 V CB -0.105 31.722 31.823 0.007 0.000 0.704 415 V HN 0.432 nan 8.190 nan 0.000 0.472 416 Q N 0.027 119.915 119.800 0.147 0.000 2.197 416 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 416 Q C 2.264 178.548 176.000 0.474 0.000 0.993 416 Q CA 2.879 58.855 55.803 0.288 0.000 0.883 416 Q CB -0.518 28.349 28.738 0.213 0.000 0.916 416 Q HN 0.696 nan 8.270 nan 0.000 0.418 417 V N 1.173 121.321 119.914 0.389 0.000 2.233 417 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 417 V C 2.020 178.447 176.094 0.556 0.000 1.050 417 V CA 2.125 64.720 62.300 0.492 0.000 1.010 417 V CB -0.521 31.543 31.823 0.401 0.000 0.637 417 V HN 0.357 nan 8.190 nan 0.000 0.444 418 K N 0.072 120.574 120.400 0.169 0.000 2.147 418 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 418 K C 1.999 178.686 176.600 0.145 0.000 1.049 418 K CA 1.270 57.486 56.287 -0.117 0.000 0.936 418 K CB -0.362 31.793 32.500 -0.574 0.000 0.722 418 K HN 0.480 nan 8.250 nan 0.000 0.446 419 N N 1.129 119.949 118.700 0.199 0.000 2.080 419 N HA -0.157 4.583 4.740 -0.000 0.000 0.189 419 N C 1.715 177.374 175.510 0.248 0.000 1.036 419 N CA 1.008 54.175 53.050 0.194 0.000 0.846 419 N CB -0.473 38.136 38.487 0.204 0.000 1.015 419 N HN 0.090 nan 8.380 nan 0.000 0.423 420 F N 1.542 121.612 119.950 0.201 0.000 2.063 420 F HA -0.297 4.230 4.527 0.000 0.000 0.298 420 F C 2.082 177.940 175.800 0.097 0.000 1.105 420 F CA 1.547 59.587 58.000 0.066 0.000 1.215 420 F CB -0.623 38.310 39.000 -0.112 0.000 0.972 420 F HN -0.087 nan 8.300 nan 0.000 0.483 421 F N -0.079 120.040 119.950 0.281 0.000 2.184 421 F HA -0.284 4.243 4.527 -0.000 0.000 0.301 421 F C 2.079 177.885 175.800 0.010 0.000 1.076 421 F CA 1.811 59.923 58.000 0.186 0.000 1.295 421 F CB -0.661 38.466 39.000 0.213 0.000 1.026 421 F HN -0.088 nan 8.300 nan 0.000 0.494 422 V N -1.117 118.873 119.914 0.127 0.000 2.672 422 V HA -0.114 4.006 4.120 -0.000 0.000 0.242 422 V C 1.895 177.902 176.094 -0.146 0.000 1.059 422 V CA 1.179 63.483 62.300 0.007 0.000 1.081 422 V CB -0.710 31.118 31.823 0.009 0.000 0.752 422 V HN 0.212 nan 8.190 nan 0.000 0.472 423 N N 0.515 119.065 118.700 -0.250 0.000 2.058 423 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 423 N C 1.778 176.862 175.510 -0.710 0.000 1.037 423 N CA 1.936 54.695 53.050 -0.484 0.000 0.848 423 N CB -0.564 37.561 38.487 -0.603 0.000 1.021 423 N HN 0.565 nan 8.380 nan 0.000 0.422 424 Y N 1.025 120.918 120.300 -0.677 0.000 2.517 424 Y HA 0.212 4.762 4.550 -0.000 0.000 0.281 424 Y C 2.343 177.890 175.900 -0.588 0.000 1.125 424 Y CA -0.184 57.388 58.100 -0.880 0.000 1.283 424 Y CB -0.145 37.406 38.460 -1.516 0.000 1.042 424 Y HN -0.032 nan 8.280 nan 0.000 0.547 425 R N 0.850 121.193 120.500 -0.261 0.000 2.234 425 R HA -0.324 4.016 4.340 -0.000 0.000 0.262 425 R C 2.115 178.359 176.300 -0.094 0.000 1.150 425 R CA 1.911 57.947 56.100 -0.107 0.000 0.981 425 R CB -0.140 30.134 30.300 -0.044 0.000 0.899 425 R HN 0.224 nan 8.270 nan 0.000 0.458 426 R N 0.224 120.631 120.500 -0.155 0.000 2.113 426 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 426 R C 2.344 178.581 176.300 -0.104 0.000 1.129 426 R CA 2.217 58.238 56.100 -0.130 0.000 0.915 426 R CB -0.577 29.616 30.300 -0.178 0.000 0.837 426 R HN 0.387 nan 8.270 nan 0.000 0.430 427 R N -0.904 119.485 120.500 -0.185 0.000 2.200 427 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 427 R C 1.228 177.587 176.300 0.098 0.000 1.033 427 R CA 0.496 56.524 56.100 -0.119 0.000 1.000 427 R CB 0.084 30.239 30.300 -0.242 0.000 0.906 427 R HN 0.125 nan 8.270 nan 0.000 0.462 428 F N 1.075 121.004 119.950 -0.034 0.000 2.639 428 F HA 0.202 4.729 4.527 -0.000 0.000 0.300 428 F C -0.103 175.681 175.800 -0.027 0.000 1.109 428 F CA -1.604 56.375 58.000 -0.036 0.000 1.335 428 F CB -0.955 38.007 39.000 -0.063 0.000 1.014 428 F HN -0.090 nan 8.300 nan 0.000 0.537 429 N N 0.808 119.596 118.700 0.146 0.000 2.702 429 N HA -0.256 4.484 4.740 -0.000 0.000 0.261 429 N C 1.113 176.676 175.510 0.089 0.000 0.965 429 N CA 0.430 53.532 53.050 0.087 0.000 0.795 429 N CB -1.515 37.014 38.487 0.071 0.000 0.909 429 N HN 0.385 nan 8.380 nan 0.000 0.546 430 I N -0.931 119.692 120.570 0.087 0.000 2.567 430 I HA -0.231 3.939 4.170 -0.000 0.000 0.257 430 I C 1.625 177.801 176.117 0.098 0.000 1.184 430 I CA 0.866 62.212 61.300 0.075 0.000 1.451 430 I CB -0.197 37.821 38.000 0.030 0.000 1.089 430 I HN 0.264 nan 8.210 nan 0.000 0.441 431 D N 1.384 121.839 120.400 0.092 0.000 2.108 431 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 431 D C 2.047 178.404 176.300 0.095 0.000 0.995 431 D CA 1.510 55.568 54.000 0.096 0.000 0.834 431 D CB -0.236 40.606 40.800 0.071 0.000 0.967 431 D HN 0.365 nan 8.370 nan 0.000 0.446 432 E N -0.064 120.183 120.200 0.077 0.000 2.058 432 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 432 E C 2.274 178.924 176.600 0.083 0.000 0.997 432 E CA 0.871 57.313 56.400 0.071 0.000 0.801 432 E CB 0.073 29.807 29.700 0.056 0.000 0.746 432 E HN 0.046 nan 8.360 nan 0.000 0.450 433 V N 1.055 121.018 119.914 0.083 0.000 2.343 433 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 433 V C 2.308 178.484 176.094 0.136 0.000 1.051 433 V CA 1.526 63.878 62.300 0.087 0.000 1.036 433 V CB -0.456 31.401 31.823 0.056 0.000 0.654 433 V HN 0.282 nan 8.190 nan 0.000 0.451 434 L N 0.402 121.713 121.223 0.147 0.000 2.046 434 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 434 L C 2.852 179.868 176.870 0.243 0.000 1.077 434 L CA 2.019 56.979 54.840 0.199 0.000 0.747 434 L CB -0.620 41.555 42.059 0.194 0.000 0.896 434 L HN 0.538 nan 8.230 nan 0.000 0.432 435 Q N -0.691 119.212 119.800 0.172 0.000 2.369 435 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 435 Q C 1.456 177.531 176.000 0.125 0.000 0.963 435 Q CA 0.891 56.781 55.803 0.145 0.000 0.894 435 Q CB -0.146 28.652 28.738 0.100 0.000 0.965 435 Q HN 0.510 nan 8.270 nan 0.000 0.475 436 E N 0.479 120.758 120.200 0.132 0.000 2.107 436 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 436 E C 1.439 178.111 176.600 0.120 0.000 0.982 436 E CA 0.849 57.309 56.400 0.099 0.000 0.809 436 E CB -0.214 29.537 29.700 0.085 0.000 0.756 436 E HN 0.567 nan 8.360 nan 0.000 0.459 437 W N 2.338 123.643 121.300 0.010 0.000 2.418 437 W HA -0.102 4.558 4.660 -0.000 0.000 0.292 437 W C 1.870 178.392 176.519 0.006 0.000 1.213 437 W CA 1.297 58.644 57.345 0.003 0.000 1.283 437 W CB 0.108 29.577 29.460 0.015 0.000 1.119 437 W HN 0.024 nan 8.180 nan 0.000 0.542 438 E N -0.063 120.268 120.200 0.220 0.000 2.110 438 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 438 E C 2.120 178.658 176.600 -0.104 0.000 0.988 438 E CA 1.253 57.681 56.400 0.045 0.000 0.804 438 E CB -0.436 29.366 29.700 0.170 0.000 0.745 438 E HN 0.263 nan 8.360 nan 0.000 0.458 439 A N 0.833 123.618 122.820 -0.059 0.000 2.239 439 A HA -0.067 4.253 4.320 -0.000 0.000 0.209 439 A C 0.634 178.140 177.584 -0.129 0.000 1.171 439 A CA 0.597 52.591 52.037 -0.071 0.000 0.768 439 A CB -0.085 18.899 19.000 -0.027 0.000 0.790 439 A HN 0.132 nan 8.150 nan 0.000 0.478 440 E N 0.000 120.058 120.200 -0.236 0.000 2.725 440 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 440 E CA 0.000 56.239 56.400 -0.267 0.000 0.976 440 E CB 0.000 29.513 29.700 -0.312 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440