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 2xaf_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 0.000 176.280 176.300 -0.033 0.000 0.893 308 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 308 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 309 K N 1.575 121.951 120.400 -0.041 0.000 2.426 309 K HA 0.524 4.844 4.320 0.000 0.000 0.251 309 K C -2.552 174.009 176.600 -0.065 0.000 0.941 309 K CA -1.606 54.645 56.287 -0.060 0.000 0.808 309 K CB 2.250 34.708 32.500 -0.069 0.000 1.265 309 K HN -0.128 nan 8.250 nan 0.000 0.432 310 P HA 0.139 nan 4.420 nan 0.000 0.270 310 P C -2.562 174.690 177.300 -0.080 0.000 1.223 310 P CA -0.931 62.122 63.100 -0.079 0.000 0.785 310 P CB -0.297 31.338 31.700 -0.109 0.000 0.923 311 P HA -0.044 nan 4.420 nan 0.000 0.266 311 P C -0.192 177.073 177.300 -0.059 0.000 1.180 311 P CA 0.264 63.339 63.100 -0.042 0.000 0.765 311 P CB 0.292 31.979 31.700 -0.020 0.000 0.806 312 K N 1.804 122.178 120.400 -0.043 0.000 2.395 312 K HA 0.222 4.542 4.320 0.000 0.000 0.283 312 K C 1.226 177.820 176.600 -0.011 0.000 1.068 312 K CA 1.048 57.310 56.287 -0.041 0.000 1.039 312 K CB -0.808 31.680 32.500 -0.019 0.000 0.924 312 K HN 0.735 nan 8.250 nan 0.000 0.468 313 G N 3.367 112.159 108.800 -0.014 0.000 2.254 313 G HA2 -0.264 3.697 3.960 0.000 0.000 0.225 313 G HA3 -0.264 3.697 3.960 0.000 0.000 0.225 313 G C -0.054 174.958 174.900 0.185 0.000 1.003 313 G CA -0.075 45.094 45.100 0.115 0.000 0.622 313 G HN 0.543 nan 8.290 nan 0.000 0.507 314 M N 1.030 120.662 119.600 0.053 0.000 2.219 314 M HA 0.690 5.171 4.480 0.000 0.000 0.353 314 M C -0.753 175.549 176.300 0.005 0.000 1.304 314 M CA -0.425 54.920 55.300 0.075 0.000 1.115 314 M CB -0.071 32.536 32.600 0.011 0.000 1.664 314 M HN 0.080 nan 8.290 nan 0.000 0.459 315 F N 5.758 125.708 119.950 0.000 0.000 2.507 315 F HA 0.636 5.163 4.527 0.000 0.000 0.325 315 F C -0.944 174.856 175.800 0.000 0.000 1.116 315 F CA -0.546 57.454 58.000 0.000 0.000 0.930 315 F CB 1.124 40.124 39.000 0.000 0.000 1.146 315 F HN 0.374 nan 8.300 nan 0.000 0.447 316 L N 3.107 124.395 121.223 0.109 0.000 2.588 316 L HA 0.256 4.596 4.340 0.000 0.000 0.256 316 L C -0.287 176.608 176.870 0.041 0.000 1.083 316 L CA -0.571 54.310 54.840 0.069 0.000 0.909 316 L CB 1.002 43.079 42.059 0.029 0.000 1.121 316 L HN 0.472 nan 8.230 nan 0.000 0.470 317 S N 0.065 115.804 115.700 0.066 0.000 2.592 317 S HA 0.291 4.761 4.470 0.000 0.000 0.271 317 S C 1.060 175.676 174.600 0.028 0.000 1.326 317 S CA 0.089 58.314 58.200 0.042 0.000 1.024 317 S CB 2.030 65.265 63.200 0.057 0.000 0.921 317 S HN 0.638 nan 8.310 nan 0.000 0.527 318 Q N 1.694 121.504 119.800 0.016 0.000 1.978 318 Q HA -0.266 4.075 4.340 0.000 0.000 0.211 318 Q C 1.993 178.002 176.000 0.016 0.000 1.013 318 Q CA 2.863 58.673 55.803 0.012 0.000 0.869 318 Q CB -0.765 27.978 28.738 0.008 0.000 0.953 318 Q HN 0.959 nan 8.270 nan 0.000 0.415 319 E N -0.696 119.514 120.200 0.017 0.000 2.160 319 E HA -0.255 4.095 4.350 0.000 0.000 0.195 319 E C 1.250 177.861 176.600 0.019 0.000 0.991 319 E CA 1.566 57.976 56.400 0.016 0.000 0.810 319 E CB -0.216 29.494 29.700 0.017 0.000 0.742 319 E HN 0.464 nan 8.360 nan 0.000 0.466 320 D N 0.186 120.602 120.400 0.026 0.000 2.097 320 D HA -0.140 4.500 4.640 0.000 0.000 0.195 320 D C 2.118 178.432 176.300 0.023 0.000 0.989 320 D CA 1.416 55.433 54.000 0.028 0.000 0.827 320 D CB -0.198 40.628 40.800 0.043 0.000 0.966 320 D HN 0.128 nan 8.370 nan 0.000 0.456 321 V N 1.473 121.400 119.914 0.023 0.000 2.287 321 V HA -0.245 3.875 4.120 0.000 0.000 0.248 321 V C 2.183 178.285 176.094 0.013 0.000 1.053 321 V CA 1.796 64.107 62.300 0.018 0.000 1.027 321 V CB -0.713 31.119 31.823 0.016 0.000 0.646 321 V HN 0.250 nan 8.190 nan 0.000 0.447 322 E N 0.945 121.152 120.200 0.012 0.000 2.219 322 E HA -0.224 4.126 4.350 0.000 0.000 0.198 322 E C 2.233 178.838 176.600 0.009 0.000 0.998 322 E CA 1.345 57.751 56.400 0.009 0.000 0.818 322 E CB -0.371 29.334 29.700 0.008 0.000 0.741 322 E HN 0.645 nan 8.360 nan 0.000 0.477 323 A N 0.994 123.820 122.820 0.010 0.000 1.968 323 A HA -0.062 4.258 4.320 0.000 0.000 0.217 323 A C 2.324 179.913 177.584 0.008 0.000 1.169 323 A CA 0.856 52.898 52.037 0.009 0.000 0.638 323 A CB -0.035 18.971 19.000 0.010 0.000 0.812 323 A HN 0.139 nan 8.150 nan 0.000 0.446 324 V N 0.474 120.394 119.914 0.010 0.000 3.608 324 V HA -0.020 4.100 4.120 0.000 0.000 0.269 324 V C 2.079 178.178 176.094 0.008 0.000 1.245 324 V CA 1.432 63.737 62.300 0.009 0.000 1.138 324 V CB -0.195 31.634 31.823 0.011 0.000 0.841 324 V HN 0.682 nan 8.190 nan 0.000 0.451 325 S N 0.462 116.166 115.700 0.007 0.000 2.497 325 S HA 0.233 4.703 4.470 0.000 0.000 0.218 325 S C 2.072 176.675 174.600 0.005 0.000 1.023 325 S CA 0.588 58.791 58.200 0.006 0.000 0.913 325 S CB 0.188 63.392 63.200 0.007 0.000 0.800 325 S HN 0.455 nan 8.310 nan 0.000 0.505 326 A N 2.935 125.758 122.820 0.005 0.000 1.985 326 A HA -0.169 4.151 4.320 0.000 0.000 0.223 326 A C 1.067 178.653 177.584 0.003 0.000 1.189 326 A CA 2.003 54.042 52.037 0.004 0.000 0.658 326 A CB -1.092 17.910 19.000 0.004 0.000 0.820 326 A HN 0.953 nan 8.150 nan 0.000 0.464 327 N N -5.296 113.406 118.700 0.003 0.000 3.506 327 N HA 0.608 5.348 4.740 0.000 0.000 0.331 327 N C 0.551 176.063 175.510 0.003 0.000 1.631 327 N CA -0.024 53.028 53.050 0.003 0.000 0.786 327 N CB 0.405 38.893 38.487 0.002 0.000 2.023 327 N HN 0.065 nan 8.380 nan 0.000 0.621 328 A N -1.015 121.806 122.820 0.002 0.000 1.968 328 A HA 0.036 4.356 4.320 0.000 0.000 0.217 328 A C 1.308 178.893 177.584 0.002 0.000 1.169 328 A CA 1.934 53.973 52.037 0.002 0.000 0.638 328 A CB -1.049 17.952 19.000 0.002 0.000 0.812 328 A HN 0.822 nan 8.150 nan 0.000 0.446 329 T N -4.447 110.108 114.554 0.002 0.000 3.339 329 T HA 0.586 4.936 4.350 0.000 0.000 0.292 329 T C 1.159 175.861 174.700 0.002 0.000 1.012 329 T CA 0.526 62.627 62.100 0.002 0.000 0.937 329 T CB 0.443 69.312 68.868 0.001 0.000 1.164 329 T HN 0.408 nan 8.240 nan 0.000 0.509 330 A N 1.459 124.280 122.820 0.002 0.000 2.019 330 A HA 0.319 4.639 4.320 0.000 0.000 0.219 330 A C 2.598 180.184 177.584 0.003 0.000 1.164 330 A CA 1.549 53.588 52.037 0.003 0.000 0.644 330 A CB -1.254 17.748 19.000 0.004 0.000 0.805 330 A HN 0.837 nan 8.150 nan 0.000 0.449 331 A N -0.161 122.661 122.820 0.003 0.000 1.877 331 A HA -0.285 4.035 4.320 0.000 0.000 0.218 331 A C 2.314 179.899 177.584 0.002 0.000 1.301 331 A CA 3.174 55.213 52.037 0.003 0.000 0.699 331 A CB -1.629 17.373 19.000 0.003 0.000 0.844 331 A HN 0.647 nan 8.150 nan 0.000 0.464 332 T N -2.126 112.428 114.554 0.001 0.000 3.043 332 T HA 0.009 4.360 4.350 0.000 0.000 0.263 332 T C 1.795 176.495 174.700 -0.001 0.000 1.094 332 T CA 1.351 63.451 62.100 0.000 0.000 1.127 332 T CB -0.508 68.360 68.868 -0.000 0.000 0.905 332 T HN 0.491 nan 8.240 nan 0.000 0.490 333 T N 2.396 116.949 114.554 -0.000 0.000 2.555 333 T HA -0.137 4.213 4.350 0.000 0.000 0.264 333 T C 2.171 176.870 174.700 -0.001 0.000 1.083 333 T CA 1.525 63.625 62.100 -0.001 0.000 1.179 333 T CB -0.712 68.156 68.868 0.000 0.000 0.863 333 T HN 0.150 nan 8.240 nan 0.000 0.412 334 V N 1.612 121.525 119.914 -0.001 0.000 2.287 334 V HA -0.141 3.979 4.120 0.000 0.000 0.248 334 V C 2.478 178.570 176.094 -0.004 0.000 1.053 334 V CA 1.600 63.899 62.300 -0.002 0.000 1.027 334 V CB -0.673 31.150 31.823 0.000 0.000 0.646 334 V HN 0.474 nan 8.190 nan 0.000 0.447 335 L N -0.620 120.601 121.223 -0.004 0.000 2.450 335 L HA -0.155 4.185 4.340 0.000 0.000 0.224 335 L C 2.541 179.407 176.870 -0.006 0.000 1.149 335 L CA 1.331 56.168 54.840 -0.006 0.000 0.816 335 L CB -0.532 41.525 42.059 -0.005 0.000 0.932 335 L HN 0.318 nan 8.230 nan 0.000 0.449 336 R N -0.323 120.174 120.500 -0.005 0.000 2.105 336 R HA -0.077 4.263 4.340 0.000 0.000 0.214 336 R C 2.252 178.549 176.300 -0.006 0.000 1.091 336 R CA 0.405 56.502 56.100 -0.005 0.000 1.007 336 R CB 0.120 30.418 30.300 -0.004 0.000 0.912 336 R HN 0.094 nan 8.270 nan 0.000 0.450 337 Q N 0.582 120.379 119.800 -0.005 0.000 2.217 337 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 337 Q C 1.820 177.816 176.000 -0.007 0.000 0.988 337 Q CA 1.668 57.468 55.803 -0.005 0.000 0.878 337 Q CB -0.070 28.665 28.738 -0.005 0.000 0.909 337 Q HN 0.376 nan 8.270 nan 0.000 0.424 338 L N -0.706 120.512 121.223 -0.009 0.000 2.127 338 L HA -0.091 4.249 4.340 0.000 0.000 0.203 338 L C 1.603 178.466 176.870 -0.012 0.000 1.080 338 L CA 0.829 55.662 54.840 -0.012 0.000 0.768 338 L CB -0.447 41.603 42.059 -0.016 0.000 0.924 338 L HN 0.151 nan 8.230 nan 0.000 0.444 339 D N 0.170 120.563 120.400 -0.011 0.000 2.158 339 D HA -0.209 4.431 4.640 0.000 0.000 0.197 339 D C 2.245 178.540 176.300 -0.009 0.000 0.995 339 D CA 1.514 55.508 54.000 -0.010 0.000 0.846 339 D CB 0.019 40.814 40.800 -0.008 0.000 0.941 339 D HN 0.206 nan 8.370 nan 0.000 0.456 340 M N -0.283 119.313 119.600 -0.008 0.000 2.094 340 M HA -0.073 4.407 4.480 0.000 0.000 0.256 340 M C 2.074 178.369 176.300 -0.007 0.000 1.096 340 M CA 0.867 56.163 55.300 -0.007 0.000 1.133 340 M CB -0.230 32.367 32.600 -0.006 0.000 1.284 340 M HN -0.150 nan 8.290 nan 0.000 0.424 341 E N 0.784 120.980 120.200 -0.008 0.000 2.354 341 E HA -0.287 4.063 4.350 0.000 0.000 0.214 341 E C 1.790 178.385 176.600 -0.010 0.000 1.072 341 E CA 1.622 58.017 56.400 -0.008 0.000 0.855 341 E CB -0.422 29.273 29.700 -0.009 0.000 0.742 341 E HN 0.400 nan 8.360 nan 0.000 0.475 342 L N -0.564 120.652 121.223 -0.011 0.000 2.022 342 L HA -0.091 4.250 4.340 0.000 0.000 0.204 342 L C 2.493 179.357 176.870 -0.010 0.000 1.076 342 L CA 1.148 55.981 54.840 -0.012 0.000 0.749 342 L CB -0.650 41.401 42.059 -0.014 0.000 0.903 342 L HN -0.053 nan 8.230 nan 0.000 0.439 343 V N -0.180 119.729 119.914 -0.009 0.000 2.317 343 V HA -0.343 3.777 4.120 0.000 0.000 0.251 343 V C 2.821 178.911 176.094 -0.007 0.000 1.065 343 V CA 2.258 64.553 62.300 -0.008 0.000 1.049 343 V CB -0.419 31.400 31.823 -0.007 0.000 0.651 343 V HN 0.841 nan 8.190 nan 0.000 0.450 344 S N -1.675 114.021 115.700 -0.007 0.000 2.520 344 S HA -0.113 4.357 4.470 0.000 0.000 0.249 344 S C 1.457 176.053 174.600 -0.006 0.000 0.983 344 S CA 1.838 60.034 58.200 -0.006 0.000 0.958 344 S CB -0.025 63.172 63.200 -0.006 0.000 0.750 344 S HN 0.446 nan 8.310 nan 0.000 0.527 345 V N 0.296 120.205 119.914 -0.007 0.000 2.840 345 V HA 0.206 4.326 4.120 0.000 0.000 0.234 345 V C 2.323 178.412 176.094 -0.007 0.000 1.159 345 V CA 0.840 63.135 62.300 -0.008 0.000 1.194 345 V CB -0.563 31.255 31.823 -0.009 0.000 0.971 345 V HN 0.314 nan 8.190 nan 0.000 0.494 346 K N 0.696 121.091 120.400 -0.008 0.000 2.189 346 K HA -0.284 4.036 4.320 0.000 0.000 0.207 346 K C 2.251 178.847 176.600 -0.007 0.000 1.046 346 K CA 2.273 58.556 56.287 -0.008 0.000 0.928 346 K CB -0.091 32.404 32.500 -0.008 0.000 0.720 346 K HN 0.536 nan 8.250 nan 0.000 0.458 347 R N -0.157 120.340 120.500 -0.006 0.000 2.080 347 R HA -0.034 4.306 4.340 0.000 0.000 0.222 347 R C 1.861 178.158 176.300 -0.005 0.000 1.107 347 R CA 1.019 57.115 56.100 -0.005 0.000 0.980 347 R CB -0.210 30.087 30.300 -0.005 0.000 0.879 347 R HN 0.085 nan 8.270 nan 0.000 0.439 348 Q N 0.640 120.437 119.800 -0.005 0.000 2.373 348 Q HA 0.063 4.403 4.340 0.000 0.000 0.206 348 Q C 1.324 177.321 176.000 -0.005 0.000 0.942 348 Q CA 0.114 55.914 55.803 -0.005 0.000 0.953 348 Q CB 0.212 28.947 28.738 -0.005 0.000 1.022 348 Q HN 0.467 nan 8.270 nan 0.000 0.502 349 I N -0.054 120.513 120.570 -0.005 0.000 2.185 349 I HA -0.277 3.893 4.170 0.000 0.000 0.235 349 I C 2.120 178.234 176.117 -0.005 0.000 1.069 349 I CA 0.825 62.121 61.300 -0.005 0.000 1.354 349 I CB 0.004 38.001 38.000 -0.006 0.000 1.093 349 I HN 0.125 nan 8.210 nan 0.000 0.411 350 Q N 0.722 120.519 119.800 -0.005 0.000 2.124 350 Q HA -0.338 4.002 4.340 0.000 0.000 0.215 350 Q C 1.923 177.921 176.000 -0.004 0.000 1.015 350 Q CA 2.364 58.165 55.803 -0.004 0.000 0.890 350 Q CB -0.743 27.993 28.738 -0.004 0.000 0.966 350 Q HN 0.445 nan 8.270 nan 0.000 0.412 351 N N -0.667 118.031 118.700 -0.004 0.000 2.018 351 N HA -0.175 4.565 4.740 0.000 0.000 0.196 351 N C 1.535 177.043 175.510 -0.004 0.000 1.043 351 N CA 1.578 54.626 53.050 -0.004 0.000 0.856 351 N CB -0.214 38.271 38.487 -0.004 0.000 1.042 351 N HN 0.256 nan 8.380 nan 0.000 0.423 352 I N 0.732 121.300 120.570 -0.004 0.000 3.334 352 I HA -0.114 4.056 4.170 0.000 0.000 0.282 352 I C 2.201 178.316 176.117 -0.004 0.000 1.313 352 I CA 0.548 61.845 61.300 -0.004 0.000 1.396 352 I CB 0.080 38.078 38.000 -0.004 0.000 1.054 352 I HN 0.132 nan 8.210 nan 0.000 0.495 353 K N 0.052 120.449 120.400 -0.004 0.000 2.242 353 K HA -0.060 4.261 4.320 0.000 0.000 0.200 353 K C 2.057 178.655 176.600 -0.004 0.000 1.050 353 K CA 0.606 56.891 56.287 -0.004 0.000 0.981 353 K CB 0.248 32.745 32.500 -0.004 0.000 0.795 353 K HN 0.202 nan 8.250 nan 0.000 0.477 354 Q N -0.471 119.327 119.800 -0.004 0.000 2.163 354 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 354 Q C 1.593 177.591 176.000 -0.004 0.000 0.954 354 Q CA 1.341 57.142 55.803 -0.004 0.000 0.851 354 Q CB 0.319 29.055 28.738 -0.003 0.000 0.928 354 Q HN 0.197 nan 8.270 nan 0.000 0.459 355 T N 1.098 115.650 114.554 -0.004 0.000 2.597 355 T HA -0.185 4.165 4.350 0.000 0.000 0.267 355 T C 1.415 176.112 174.700 -0.005 0.000 1.053 355 T CA 1.788 63.885 62.100 -0.004 0.000 1.165 355 T CB -0.371 68.495 68.868 -0.004 0.000 0.863 355 T HN 0.292 nan 8.240 nan 0.000 0.427 356 N N 0.482 119.179 118.700 -0.005 0.000 2.364 356 N HA -0.018 4.722 4.740 0.000 0.000 0.183 356 N C 1.950 177.457 175.510 -0.005 0.000 1.022 356 N CA 0.721 53.768 53.050 -0.005 0.000 0.883 356 N CB -0.343 38.141 38.487 -0.005 0.000 0.965 356 N HN 0.270 nan 8.380 nan 0.000 0.438 357 S N -0.543 115.154 115.700 -0.005 0.000 2.395 357 S HA 0.114 4.584 4.470 0.000 0.000 0.225 357 S C 1.862 176.459 174.600 -0.005 0.000 1.027 357 S CA 0.943 59.140 58.200 -0.004 0.000 0.965 357 S CB -0.106 63.092 63.200 -0.004 0.000 0.812 357 S HN 0.362 nan 8.310 nan 0.000 0.482 358 A N 1.756 124.573 122.820 -0.004 0.000 1.898 358 A HA 0.216 4.536 4.320 0.000 0.000 0.214 358 A C 2.106 179.686 177.584 -0.006 0.000 1.183 358 A CA 0.934 52.968 52.037 -0.004 0.000 0.622 358 A CB -0.723 18.275 19.000 -0.004 0.000 0.824 358 A HN 0.548 nan 8.150 nan 0.000 0.444 359 L N -0.672 120.547 121.223 -0.007 0.000 2.187 359 L HA -0.194 4.146 4.340 0.000 0.000 0.213 359 L C 2.466 179.330 176.870 -0.011 0.000 1.100 359 L CA 1.633 56.468 54.840 -0.009 0.000 0.765 359 L CB -0.626 41.427 42.059 -0.009 0.000 0.904 359 L HN 0.414 nan 8.230 nan 0.000 0.437 360 K N 0.012 120.407 120.400 -0.009 0.000 2.097 360 K HA -0.168 4.152 4.320 0.000 0.000 0.205 360 K C 2.081 178.675 176.600 -0.010 0.000 1.050 360 K CA 0.946 57.227 56.287 -0.010 0.000 0.938 360 K CB 0.075 32.570 32.500 -0.008 0.000 0.718 360 K HN 0.252 nan 8.250 nan 0.000 0.442 361 E N 0.623 120.818 120.200 -0.007 0.000 2.216 361 E HA -0.141 4.210 4.350 0.000 0.000 0.192 361 E C 1.482 178.078 176.600 -0.007 0.000 0.988 361 E CA 0.854 57.251 56.400 -0.006 0.000 0.834 361 E CB 0.297 29.995 29.700 -0.003 0.000 0.772 361 E HN 0.131 nan 8.360 nan 0.000 0.479 362 K N 0.193 120.588 120.400 -0.009 0.000 2.097 362 K HA -0.021 4.299 4.320 0.000 0.000 0.205 362 K C 1.851 178.439 176.600 -0.021 0.000 1.050 362 K CA 0.675 56.954 56.287 -0.012 0.000 0.938 362 K CB 0.063 32.556 32.500 -0.012 0.000 0.718 362 K HN 0.138 nan 8.250 nan 0.000 0.442 363 L N 1.292 122.501 121.223 -0.024 0.000 2.650 363 L HA -0.041 4.299 4.340 0.000 0.000 0.235 363 L C 0.116 176.967 176.870 -0.031 0.000 1.149 363 L CA -0.054 54.766 54.840 -0.035 0.000 0.887 363 L CB -0.425 41.614 42.059 -0.033 0.000 1.021 363 L HN 0.197 nan 8.230 nan 0.000 0.441 364 D N 0.126 120.515 120.400 -0.019 0.000 2.371 364 D HA 0.308 4.949 4.640 0.000 0.000 0.256 364 D C 1.022 177.317 176.300 -0.008 0.000 1.193 364 D CA 1.033 55.026 54.000 -0.011 0.000 0.881 364 D CB 0.662 41.460 40.800 -0.004 0.000 1.143 364 D HN 0.226 nan 8.370 nan 0.000 0.473 365 G N 2.293 111.089 108.800 -0.006 0.000 2.205 365 G HA2 0.027 3.987 3.960 0.000 0.000 0.180 365 G HA3 0.027 3.987 3.960 0.000 0.000 0.180 365 G C 0.942 175.836 174.900 -0.010 0.000 1.004 365 G CA 0.089 45.192 45.100 0.005 0.000 0.670 365 G HN 1.296 nan 8.290 nan 0.000 0.496 366 G N 0.695 109.477 108.800 -0.030 0.000 2.632 366 G HA2 -0.146 3.814 3.960 0.000 0.000 0.322 366 G HA3 -0.146 3.814 3.960 0.000 0.000 0.322 366 G C 1.040 175.880 174.900 -0.099 0.000 1.326 366 G CA 1.792 46.864 45.100 -0.047 0.000 0.986 366 G HN 1.871 nan 8.290 nan 0.000 0.541 367 I N -2.584 117.938 120.570 -0.081 0.000 3.833 367 I HA 0.439 4.609 4.170 0.000 0.000 0.328 367 I C 1.400 177.549 176.117 0.054 0.000 1.554 367 I CA 0.132 61.353 61.300 -0.133 0.000 1.116 367 I CB 0.833 38.747 38.000 -0.143 0.000 1.182 367 I HN 0.231 nan 8.210 nan 0.000 0.459 368 E N 2.529 122.774 120.200 0.075 0.000 2.070 368 E HA -0.130 4.220 4.350 0.000 0.000 0.197 368 E C -0.398 176.300 176.600 0.164 0.000 1.004 368 E CA 1.619 58.078 56.400 0.099 0.000 0.805 368 E CB -1.864 27.874 29.700 0.063 0.000 0.744 368 E HN 0.461 nan 8.360 nan 0.000 0.451 369 P HA -0.114 nan 4.420 nan 0.000 0.226 369 P C 0.451 177.833 177.300 0.136 0.000 1.146 369 P CA 1.110 64.328 63.100 0.198 0.000 0.773 369 P CB -0.244 31.590 31.700 0.222 0.000 0.772 370 Y N -2.353 117.949 120.300 0.005 0.000 2.531 370 Y HA 0.256 4.806 4.550 0.000 0.000 0.249 370 Y C 1.156 177.060 175.900 0.006 0.000 1.168 370 Y CA -0.809 57.294 58.100 0.006 0.000 1.226 370 Y CB 0.414 38.878 38.460 0.007 0.000 1.177 370 Y HN -0.278 nan 8.280 nan 0.000 0.527 371 R N 1.703 122.294 120.500 0.151 0.000 2.340 371 R HA 0.377 4.718 4.340 0.000 0.000 0.300 371 R C -0.981 175.351 176.300 0.053 0.000 1.069 371 R CA -0.221 55.932 56.100 0.087 0.000 0.984 371 R CB 0.664 31.003 30.300 0.066 0.000 1.003 371 R HN 0.169 nan 8.270 nan 0.000 0.459 372 L N 6.157 127.406 121.223 0.043 0.000 2.276 372 L HA 0.357 4.697 4.340 0.000 0.000 0.286 372 L C -1.570 175.312 176.870 0.020 0.000 1.024 372 L CA -2.071 52.785 54.840 0.027 0.000 0.826 372 L CB 1.398 43.473 42.059 0.026 0.000 1.211 372 L HN 0.507 nan 8.230 nan 0.000 0.422 373 P HA -0.176 nan 4.420 nan 0.000 0.277 373 P C -0.407 176.898 177.300 0.008 0.000 1.237 373 P CA 0.014 63.120 63.100 0.010 0.000 0.819 373 P CB 0.456 32.159 31.700 0.006 0.000 0.841 374 E N 0.281 120.485 120.200 0.006 0.000 2.257 374 E HA 0.196 4.546 4.350 0.000 0.000 0.278 374 E C -0.766 175.835 176.600 0.001 0.000 1.049 374 E CA -0.314 56.089 56.400 0.004 0.000 0.876 374 E CB 0.006 29.708 29.700 0.003 0.000 1.035 374 E HN 0.151 nan 8.360 nan 0.000 0.419 375 V N 6.498 126.412 119.914 -0.001 0.000 2.096 375 V HA 0.195 4.315 4.120 0.000 0.000 0.259 375 V C 0.283 176.373 176.094 -0.006 0.000 1.420 375 V CA -0.461 61.837 62.300 -0.004 0.000 1.336 375 V CB -1.266 30.554 31.823 -0.005 0.000 1.394 375 V HN 0.530 nan 8.190 nan 0.000 0.494 376 I N 2.958 123.524 120.570 -0.006 0.000 2.311 376 I HA 0.529 4.699 4.170 0.000 0.000 0.297 376 I C 0.334 176.445 176.117 -0.010 0.000 1.131 376 I CA 0.106 61.401 61.300 -0.007 0.000 1.289 376 I CB -0.343 37.654 38.000 -0.006 0.000 1.446 376 I HN 0.756 nan 8.210 nan 0.000 0.524 377 Q N 3.924 123.716 119.800 -0.014 0.000 2.418 377 Q HA 0.651 4.991 4.340 0.000 0.000 0.282 377 Q C -1.417 174.569 176.000 -0.024 0.000 1.044 377 Q CA -1.239 54.553 55.803 -0.018 0.000 0.813 377 Q CB 1.923 30.650 28.738 -0.018 0.000 1.428 377 Q HN 0.368 nan 8.270 nan 0.000 0.402 378 K N 0.788 121.172 120.400 -0.028 0.000 2.143 378 K HA 0.462 4.782 4.320 0.000 0.000 0.272 378 K C -0.869 175.702 176.600 -0.048 0.000 1.001 378 K CA -0.454 55.813 56.287 -0.033 0.000 0.915 378 K CB 1.359 33.841 32.500 -0.030 0.000 1.047 378 K HN 0.624 nan 8.250 nan 0.000 0.458 379 C N 2.539 121.806 119.300 -0.055 0.000 2.657 379 C HA 0.083 4.543 4.460 0.000 0.000 0.420 379 C C 0.606 175.539 174.990 -0.095 0.000 1.323 379 C CA -0.272 58.698 59.018 -0.081 0.000 1.894 379 C CB -0.856 26.839 27.740 -0.074 0.000 2.681 379 C HN 0.732 nan 8.230 nan 0.000 0.613 380 N N 0.462 119.077 118.700 -0.142 0.000 2.362 380 N HA 0.504 5.244 4.740 0.000 0.000 0.299 380 N C 0.337 175.718 175.510 -0.215 0.000 1.170 380 N CA -0.240 52.720 53.050 -0.150 0.000 0.825 380 N CB 1.914 40.313 38.487 -0.146 0.000 1.299 380 N HN 0.694 nan 8.380 nan 0.000 0.502 381 A N 1.946 124.666 122.820 -0.167 0.000 1.887 381 A HA 0.125 4.445 4.320 0.000 0.000 0.212 381 A C 0.859 178.301 177.584 -0.237 0.000 1.198 381 A CA 0.689 52.619 52.037 -0.178 0.000 0.628 381 A CB -0.152 18.799 19.000 -0.082 0.000 0.847 381 A HN 0.625 nan 8.150 nan 0.000 0.449 382 R N -0.742 119.675 120.500 -0.137 0.000 2.502 382 R HA 0.024 4.364 4.340 0.000 0.000 0.292 382 R C -1.256 175.000 176.300 -0.074 0.000 0.998 382 R CA 0.359 56.429 56.100 -0.049 0.000 1.056 382 R CB -0.110 30.191 30.300 0.001 0.000 0.939 382 R HN 0.593 nan 8.270 nan 0.000 0.411 383 W N 4.337 125.687 121.300 0.083 0.000 1.828 383 W HA 0.116 4.776 4.660 0.000 0.000 0.369 383 W C 0.317 176.870 176.519 0.056 0.000 0.764 383 W CA -0.729 56.670 57.345 0.091 0.000 1.660 383 W CB 0.248 29.777 29.460 0.116 0.000 1.843 383 W HN 0.563 nan 8.180 nan 0.000 0.286 384 T N -2.183 112.518 114.554 0.245 0.000 2.923 384 T HA -0.121 4.229 4.350 0.000 0.000 0.309 384 T C 1.365 176.167 174.700 0.170 0.000 1.059 384 T CA 0.475 62.673 62.100 0.163 0.000 1.133 384 T CB 1.025 69.955 68.868 0.102 0.000 1.053 384 T HN 0.413 nan 8.240 nan 0.000 0.530 385 T N 0.540 115.163 114.554 0.115 0.000 2.822 385 T HA -0.185 4.166 4.350 0.000 0.000 0.270 385 T C 1.595 176.335 174.700 0.067 0.000 1.064 385 T CA 1.482 63.633 62.100 0.087 0.000 1.131 385 T CB -0.357 68.549 68.868 0.064 0.000 0.858 385 T HN 0.845 nan 8.240 nan 0.000 0.483 386 E N 1.312 121.553 120.200 0.068 0.000 2.017 386 E HA -0.218 4.132 4.350 0.000 0.000 0.193 386 E C 2.204 178.846 176.600 0.069 0.000 0.997 386 E CA 1.359 57.789 56.400 0.050 0.000 0.804 386 E CB -0.094 29.633 29.700 0.045 0.000 0.757 386 E HN 0.606 nan 8.360 nan 0.000 0.448 387 E N 0.233 120.514 120.200 0.135 0.000 2.070 387 E HA -0.253 4.097 4.350 0.000 0.000 0.197 387 E C 2.308 179.031 176.600 0.204 0.000 1.004 387 E CA 1.698 58.226 56.400 0.213 0.000 0.805 387 E CB -0.046 29.857 29.700 0.338 0.000 0.744 387 E HN 0.351 nan 8.360 nan 0.000 0.451 388 Q N 0.139 120.056 119.800 0.194 0.000 2.112 388 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 388 Q C 2.340 178.291 176.000 -0.083 0.000 0.987 388 Q CA 1.224 57.073 55.803 0.078 0.000 0.858 388 Q CB -0.185 28.590 28.738 0.063 0.000 0.905 388 Q HN 0.326 nan 8.270 nan 0.000 0.420 389 L N 0.012 121.182 121.223 -0.087 0.000 2.027 389 L HA -0.196 4.144 4.340 0.000 0.000 0.206 389 L C 2.301 179.089 176.870 -0.136 0.000 1.074 389 L CA 0.728 55.474 54.840 -0.158 0.000 0.745 389 L CB -0.375 41.621 42.059 -0.106 0.000 0.898 389 L HN 0.200 nan 8.230 nan 0.000 0.433 390 L N -0.251 120.927 121.223 -0.075 0.000 2.021 390 L HA -0.302 4.038 4.340 0.000 0.000 0.215 390 L C 2.816 179.607 176.870 -0.132 0.000 1.074 390 L CA 1.677 56.475 54.840 -0.071 0.000 0.760 390 L CB -0.842 41.202 42.059 -0.026 0.000 0.889 390 L HN 0.275 nan 8.230 nan 0.000 0.433 391 A N -0.397 122.309 122.820 -0.189 0.000 1.842 391 A HA -0.235 4.085 4.320 0.000 0.000 0.217 391 A C 2.332 179.700 177.584 -0.360 0.000 1.206 391 A CA 2.338 54.149 52.037 -0.377 0.000 0.630 391 A CB -1.244 17.309 19.000 -0.745 0.000 0.839 391 A HN 0.160 nan 8.150 nan 0.000 0.447 392 V N 0.287 119.994 119.914 -0.346 0.000 2.277 392 V HA -0.416 3.704 4.120 0.000 0.000 0.253 392 V C 2.697 178.678 176.094 -0.188 0.000 1.067 392 V CA 2.650 64.770 62.300 -0.301 0.000 1.047 392 V CB -1.034 30.542 31.823 -0.412 0.000 0.649 392 V HN 0.716 nan 8.190 nan 0.000 0.447 393 Q N -0.872 118.841 119.800 -0.146 0.000 2.230 393 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 393 Q C 2.376 178.374 176.000 -0.004 0.000 0.963 393 Q CA 1.240 57.005 55.803 -0.063 0.000 0.866 393 Q CB -0.318 28.393 28.738 -0.044 0.000 0.931 393 Q HN 0.703 nan 8.270 nan 0.000 0.452 394 A N 1.375 124.167 122.820 -0.047 0.000 1.877 394 A HA -0.184 4.136 4.320 0.000 0.000 0.216 394 A C 2.064 179.668 177.584 0.032 0.000 1.186 394 A CA 1.121 53.151 52.037 -0.012 0.000 0.620 394 A CB -0.631 18.271 19.000 -0.164 0.000 0.822 394 A HN 0.269 nan 8.150 nan 0.000 0.443 395 I N -0.988 119.527 120.570 -0.091 0.000 2.091 395 I HA -0.309 3.861 4.170 0.000 0.000 0.239 395 I C 2.662 178.741 176.117 -0.062 0.000 1.061 395 I CA 1.906 63.148 61.300 -0.096 0.000 1.317 395 I CB -0.294 37.618 38.000 -0.147 0.000 1.031 395 I HN 0.279 nan 8.210 nan 0.000 0.401 396 R N 1.488 121.986 120.500 -0.004 0.000 2.133 396 R HA -0.221 4.119 4.340 0.000 0.000 0.247 396 R C 1.960 178.341 176.300 0.136 0.000 1.151 396 R CA 1.810 57.953 56.100 0.072 0.000 0.971 396 R CB -0.433 29.893 30.300 0.044 0.000 0.866 396 R HN 0.282 nan 8.270 nan 0.000 0.447 397 K N -1.975 118.478 120.400 0.089 0.000 2.358 397 K HA 0.028 4.348 4.320 0.000 0.000 0.197 397 K C 0.187 176.617 176.600 -0.283 0.000 1.025 397 K CA 0.258 56.557 56.287 0.020 0.000 1.104 397 K CB 0.446 32.954 32.500 0.013 0.000 0.855 397 K HN 0.229 nan 8.250 nan 0.000 0.531 398 Y N -1.888 118.224 120.300 -0.314 0.000 2.459 398 Y HA 0.154 4.704 4.550 0.000 0.000 0.271 398 Y C 1.329 176.532 175.900 -1.162 0.000 1.063 398 Y CA 0.201 58.017 58.100 -0.474 0.000 1.216 398 Y CB 1.383 39.684 38.460 -0.265 0.000 1.335 398 Y HN 0.190 nan 8.280 nan 0.000 0.550 399 G N 1.352 109.262 108.800 -1.483 0.000 4.610 399 G HA2 -0.407 3.553 3.960 0.000 0.000 0.323 399 G HA3 -0.407 3.553 3.960 0.000 0.000 0.323 399 G C 1.239 175.677 174.900 -0.771 0.000 1.377 399 G CA 1.204 45.276 45.100 -1.712 0.000 1.023 399 G HN 0.328 nan 8.290 nan 0.000 0.755 400 R N 0.256 120.261 120.500 -0.826 0.000 2.544 400 R HA 0.191 4.531 4.340 0.000 0.000 0.303 400 R C -0.037 175.613 176.300 -1.083 0.000 0.939 400 R CA 0.242 55.796 56.100 -0.910 0.000 1.102 400 R CB 0.543 30.395 30.300 -0.746 0.000 1.440 400 R HN 0.344 nan 8.270 nan 0.000 0.532 401 D N 0.968 121.027 120.400 -0.569 0.000 2.542 401 D HA -0.083 4.557 4.640 0.000 0.000 0.242 401 D C 0.421 176.574 176.300 -0.245 0.000 1.207 401 D CA 0.163 53.965 54.000 -0.330 0.000 1.172 401 D CB -0.143 40.599 40.800 -0.096 0.000 1.126 401 D HN 0.061 nan 8.370 nan 0.000 0.500 402 F N 1.069 120.990 119.950 -0.048 0.000 2.373 402 F HA -0.154 4.373 4.527 0.000 0.000 0.300 402 F C 2.358 178.146 175.800 -0.020 0.000 1.080 402 F CA 0.478 58.469 58.000 -0.015 0.000 1.417 402 F CB -0.411 38.573 39.000 -0.028 0.000 1.070 402 F HN 0.315 nan 8.300 nan 0.000 0.546 403 Q N 0.990 120.857 119.800 0.111 0.000 2.062 403 Q HA 0.008 4.348 4.340 0.000 0.000 0.196 403 Q C 2.275 178.268 176.000 -0.011 0.000 0.967 403 Q CA 1.728 57.566 55.803 0.059 0.000 0.832 403 Q CB -0.677 28.089 28.738 0.047 0.000 0.899 403 Q HN 0.249 nan 8.270 nan 0.000 0.442 404 A N 1.022 123.801 122.820 -0.068 0.000 1.841 404 A HA -0.184 4.136 4.320 0.000 0.000 0.216 404 A C 2.207 179.626 177.584 -0.275 0.000 1.199 404 A CA 1.752 53.669 52.037 -0.200 0.000 0.621 404 A CB -1.123 17.705 19.000 -0.288 0.000 0.835 404 A HN 0.491 nan 8.150 nan 0.000 0.445 405 I N -0.120 120.297 120.570 -0.256 0.000 2.143 405 I HA -0.327 3.843 4.170 0.000 0.000 0.245 405 I C 2.906 178.973 176.117 -0.082 0.000 1.068 405 I CA 1.975 63.163 61.300 -0.187 0.000 1.326 405 I CB -0.478 37.494 38.000 -0.046 0.000 1.028 405 I HN 0.530 nan 8.210 nan 0.000 0.412 406 S N 0.751 116.449 115.700 -0.003 0.000 2.359 406 S HA -0.232 4.238 4.470 0.000 0.000 0.224 406 S C 1.681 176.265 174.600 -0.026 0.000 1.035 406 S CA 1.950 60.161 58.200 0.018 0.000 1.018 406 S CB -0.299 62.929 63.200 0.046 0.000 0.876 406 S HN 0.392 nan 8.310 nan 0.000 0.448 407 D N 0.654 121.023 120.400 -0.053 0.000 2.178 407 D HA -0.055 4.585 4.640 0.000 0.000 0.201 407 D C 2.077 178.334 176.300 -0.071 0.000 0.980 407 D CA 1.027 54.994 54.000 -0.055 0.000 0.842 407 D CB -0.411 40.354 40.800 -0.058 0.000 0.948 407 D HN 0.363 nan 8.370 nan 0.000 0.472 408 V N 1.531 121.376 119.914 -0.116 0.000 2.239 408 V HA -0.172 3.948 4.120 0.000 0.000 0.242 408 V C 2.560 178.617 176.094 -0.061 0.000 1.038 408 V CA 0.961 63.193 62.300 -0.113 0.000 1.002 408 V CB -0.429 31.278 31.823 -0.194 0.000 0.641 408 V HN 0.145 nan 8.190 nan 0.000 0.449 409 I N 0.574 121.116 120.570 -0.047 0.000 2.502 409 I HA -0.140 4.030 4.170 0.000 0.000 0.258 409 I C 2.146 178.260 176.117 -0.005 0.000 1.172 409 I CA 1.333 62.633 61.300 0.001 0.000 1.430 409 I CB -1.001 37.037 38.000 0.063 0.000 1.086 409 I HN 0.576 nan 8.210 nan 0.000 0.440 410 G N 1.802 110.590 108.800 -0.020 0.000 2.640 410 G HA2 -0.356 3.605 3.960 0.000 0.000 0.226 410 G HA3 -0.356 3.605 3.960 0.000 0.000 0.226 410 G C 0.486 175.369 174.900 -0.029 0.000 1.222 410 G CA 0.464 45.551 45.100 -0.022 0.000 0.729 410 G HN 0.572 nan 8.290 nan 0.000 0.516 411 N N 0.108 118.784 118.700 -0.040 0.000 2.660 411 N HA 0.450 5.190 4.740 0.000 0.000 0.316 411 N C -0.535 174.904 175.510 -0.118 0.000 1.774 411 N CA -0.395 52.615 53.050 -0.067 0.000 0.946 411 N CB 0.684 39.132 38.487 -0.065 0.000 1.322 411 N HN 0.378 nan 8.380 nan 0.000 0.492 412 K N 0.201 120.546 120.400 -0.091 0.000 2.553 412 K HA 0.244 4.564 4.320 0.000 0.000 0.250 412 K C -0.709 175.872 176.600 -0.031 0.000 0.953 412 K CA -0.422 55.791 56.287 -0.123 0.000 0.800 412 K CB 2.072 34.470 32.500 -0.170 0.000 1.243 412 K HN 0.385 nan 8.250 nan 0.000 0.435 413 S N 0.244 115.925 115.700 -0.031 0.000 2.576 413 S HA 0.073 4.543 4.470 0.000 0.000 0.276 413 S C 1.395 176.020 174.600 0.042 0.000 1.339 413 S CA -0.589 57.612 58.200 0.002 0.000 1.039 413 S CB 0.686 63.880 63.200 -0.009 0.000 0.902 413 S HN 0.311 nan 8.310 nan 0.000 0.516 414 V N 2.801 122.739 119.914 0.039 0.000 3.207 414 V HA -0.099 4.022 4.120 0.000 0.000 0.273 414 V C 1.697 177.795 176.094 0.006 0.000 1.182 414 V CA 1.497 63.831 62.300 0.057 0.000 1.186 414 V CB -1.568 30.285 31.823 0.050 0.000 0.801 414 V HN 0.801 nan 8.190 nan 0.000 0.548 415 V N -1.482 118.441 119.914 0.016 0.000 3.137 415 V HA 0.022 4.142 4.120 0.000 0.000 0.236 415 V C 2.155 178.306 176.094 0.095 0.000 1.260 415 V CA 0.981 63.273 62.300 -0.014 0.000 1.244 415 V CB 0.714 32.519 31.823 -0.029 0.000 1.016 415 V HN 0.409 nan 8.190 nan 0.000 0.477 416 Q N -0.012 119.873 119.800 0.141 0.000 2.173 416 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 416 Q C 2.110 178.425 176.000 0.526 0.000 0.989 416 Q CA 2.580 58.547 55.803 0.273 0.000 0.872 416 Q CB -0.363 28.462 28.738 0.146 0.000 0.909 416 Q HN 0.628 nan 8.270 nan 0.000 0.420 417 V N 1.322 121.499 119.914 0.438 0.000 2.219 417 V HA -0.358 3.762 4.120 0.000 0.000 0.248 417 V C 2.119 178.534 176.094 0.535 0.000 1.053 417 V CA 2.166 64.749 62.300 0.471 0.000 1.009 417 V CB -0.604 31.429 31.823 0.351 0.000 0.636 417 V HN 0.360 nan 8.190 nan 0.000 0.445 418 K N 0.049 120.570 120.400 0.202 0.000 2.044 418 K HA -0.214 4.106 4.320 0.000 0.000 0.210 418 K C 2.049 178.801 176.600 0.252 0.000 1.049 418 K CA 1.796 58.077 56.287 -0.010 0.000 0.927 418 K CB -0.462 31.809 32.500 -0.381 0.000 0.713 418 K HN 0.546 nan 8.250 nan 0.000 0.443 419 N N 0.640 119.490 118.700 0.250 0.000 2.084 419 N HA -0.183 4.557 4.740 0.000 0.000 0.190 419 N C 1.814 177.525 175.510 0.335 0.000 1.030 419 N CA 1.142 54.339 53.050 0.245 0.000 0.849 419 N CB -0.383 38.234 38.487 0.217 0.000 1.012 419 N HN 0.136 nan 8.380 nan 0.000 0.423 420 F N 1.583 121.706 119.950 0.289 0.000 2.063 420 F HA -0.312 4.215 4.527 0.000 0.000 0.298 420 F C 2.065 177.959 175.800 0.157 0.000 1.105 420 F CA 1.536 59.656 58.000 0.200 0.000 1.215 420 F CB -0.503 38.502 39.000 0.008 0.000 0.972 420 F HN -0.109 nan 8.300 nan 0.000 0.483 421 F N 0.199 120.467 119.950 0.530 0.000 2.176 421 F HA -0.300 4.227 4.527 0.000 0.000 0.301 421 F C 2.045 177.959 175.800 0.190 0.000 1.071 421 F CA 1.822 60.041 58.000 0.364 0.000 1.289 421 F CB -0.686 38.469 39.000 0.259 0.000 1.028 421 F HN -0.073 nan 8.300 nan 0.000 0.494 422 V N -1.516 118.570 119.914 0.286 0.000 2.575 422 V HA -0.103 4.017 4.120 0.000 0.000 0.242 422 V C 1.947 178.017 176.094 -0.041 0.000 1.045 422 V CA 1.153 63.522 62.300 0.116 0.000 1.065 422 V CB -0.746 31.124 31.823 0.078 0.000 0.717 422 V HN 0.221 nan 8.190 nan 0.000 0.467 423 N N 0.575 119.179 118.700 -0.161 0.000 2.058 423 N HA -0.172 4.568 4.740 0.000 0.000 0.191 423 N C 1.802 176.947 175.510 -0.609 0.000 1.037 423 N CA 2.077 54.850 53.050 -0.461 0.000 0.848 423 N CB -0.438 37.589 38.487 -0.766 0.000 1.021 423 N HN 0.567 nan 8.380 nan 0.000 0.422 424 Y N 1.102 121.129 120.300 -0.455 0.000 2.510 424 Y HA 0.203 4.753 4.550 0.000 0.000 0.273 424 Y C 2.287 177.973 175.900 -0.357 0.000 1.119 424 Y CA -0.255 57.456 58.100 -0.648 0.000 1.286 424 Y CB -0.211 37.537 38.460 -1.186 0.000 1.061 424 Y HN 0.004 nan 8.280 nan 0.000 0.542 425 R N 1.086 121.573 120.500 -0.021 0.000 2.224 425 R HA -0.334 4.006 4.340 0.000 0.000 0.255 425 R C 2.003 178.305 176.300 0.003 0.000 1.130 425 R CA 2.136 58.269 56.100 0.056 0.000 0.957 425 R CB -0.213 30.132 30.300 0.074 0.000 0.907 425 R HN 0.172 nan 8.270 nan 0.000 0.446 426 R N -0.119 120.336 120.500 -0.075 0.000 2.335 426 R HA -0.240 4.100 4.340 0.000 0.000 0.219 426 R C 2.008 178.267 176.300 -0.067 0.000 1.088 426 R CA 2.741 58.783 56.100 -0.097 0.000 0.828 426 R CB -0.696 29.494 30.300 -0.183 0.000 0.902 426 R HN 0.505 nan 8.270 nan 0.000 0.409 427 R N -1.174 119.241 120.500 -0.142 0.000 2.509 427 R HA 0.186 4.526 4.340 0.000 0.000 0.300 427 R C 0.526 176.872 176.300 0.077 0.000 0.985 427 R CA -0.156 55.886 56.100 -0.097 0.000 1.092 427 R CB 0.501 30.685 30.300 -0.194 0.000 1.237 427 R HN 0.132 nan 8.270 nan 0.000 0.546 428 F N 0.703 120.662 119.950 0.015 0.000 2.683 428 F HA 0.245 4.773 4.527 0.000 0.000 0.306 428 F C -0.054 175.758 175.800 0.020 0.000 1.102 428 F CA -1.822 56.183 58.000 0.009 0.000 1.244 428 F CB -0.566 38.438 39.000 0.006 0.000 1.029 428 F HN -0.041 nan 8.300 nan 0.000 0.545 429 N N 0.774 119.591 118.700 0.195 0.000 2.701 429 N HA -0.256 4.484 4.740 0.000 0.000 0.252 429 N C 1.152 176.745 175.510 0.138 0.000 1.002 429 N CA 0.471 53.599 53.050 0.131 0.000 0.758 429 N CB -1.307 37.240 38.487 0.101 0.000 0.937 429 N HN 0.333 nan 8.380 nan 0.000 0.538 430 I N -0.745 119.926 120.570 0.169 0.000 2.502 430 I HA -0.298 3.872 4.170 0.000 0.000 0.258 430 I C 1.758 177.972 176.117 0.162 0.000 1.172 430 I CA 1.089 62.487 61.300 0.164 0.000 1.430 430 I CB -0.298 37.812 38.000 0.184 0.000 1.086 430 I HN 0.277 nan 8.210 nan 0.000 0.440 431 D N 1.336 121.822 120.400 0.143 0.000 2.120 431 D HA -0.217 4.423 4.640 0.000 0.000 0.191 431 D C 2.046 178.416 176.300 0.117 0.000 0.994 431 D CA 1.532 55.609 54.000 0.127 0.000 0.838 431 D CB -0.298 40.562 40.800 0.099 0.000 0.976 431 D HN 0.339 nan 8.370 nan 0.000 0.447 432 E N -0.128 120.131 120.200 0.098 0.000 2.049 432 E HA -0.178 4.172 4.350 0.000 0.000 0.198 432 E C 2.268 178.926 176.600 0.097 0.000 1.007 432 E CA 1.173 57.624 56.400 0.085 0.000 0.809 432 E CB -0.147 29.595 29.700 0.070 0.000 0.749 432 E HN 0.006 nan 8.360 nan 0.000 0.450 433 V N 1.001 120.973 119.914 0.097 0.000 2.250 433 V HA -0.319 3.801 4.120 0.000 0.000 0.250 433 V C 2.344 178.524 176.094 0.145 0.000 1.060 433 V CA 1.868 64.225 62.300 0.095 0.000 1.030 433 V CB -0.484 31.379 31.823 0.066 0.000 0.643 433 V HN 0.300 nan 8.190 nan 0.000 0.445 434 L N -0.032 121.291 121.223 0.167 0.000 2.017 434 L HA -0.241 4.099 4.340 0.000 0.000 0.208 434 L C 2.881 179.908 176.870 0.262 0.000 1.073 434 L CA 2.164 57.140 54.840 0.227 0.000 0.745 434 L CB -0.622 41.571 42.059 0.224 0.000 0.894 434 L HN 0.567 nan 8.230 nan 0.000 0.432 435 Q N -0.331 119.576 119.800 0.178 0.000 2.170 435 Q HA -0.239 4.101 4.340 0.000 0.000 0.203 435 Q C 1.630 177.696 176.000 0.110 0.000 0.976 435 Q CA 1.457 57.341 55.803 0.135 0.000 0.858 435 Q CB -0.328 28.466 28.738 0.093 0.000 0.907 435 Q HN 0.533 nan 8.270 nan 0.000 0.433 436 E N 0.082 120.353 120.200 0.119 0.000 2.204 436 E HA -0.175 4.175 4.350 0.000 0.000 0.194 436 E C 1.479 178.147 176.600 0.114 0.000 0.989 436 E CA 1.034 57.489 56.400 0.091 0.000 0.824 436 E CB -0.196 29.553 29.700 0.083 0.000 0.756 436 E HN 0.587 nan 8.360 nan 0.000 0.477 437 W N 2.093 123.396 121.300 0.006 0.000 2.436 437 W HA -0.087 4.574 4.660 0.000 0.000 0.284 437 W C 1.634 178.146 176.519 -0.012 0.000 1.225 437 W CA 1.057 58.398 57.345 -0.007 0.000 1.271 437 W CB 0.134 29.596 29.460 0.003 0.000 1.114 437 W HN -0.017 nan 8.180 nan 0.000 0.559 438 E N 0.131 120.291 120.200 -0.067 0.000 2.153 438 E HA -0.156 4.195 4.350 0.000 0.000 0.194 438 E C 2.234 178.674 176.600 -0.266 0.000 0.988 438 E CA 1.234 57.477 56.400 -0.263 0.000 0.811 438 E CB -0.441 29.246 29.700 -0.023 0.000 0.746 438 E HN 0.264 nan 8.360 nan 0.000 0.466 439 A N 0.787 123.510 122.820 -0.161 0.000 2.272 439 A HA -0.143 4.177 4.320 0.000 0.000 0.213 439 A C 0.652 178.119 177.584 -0.195 0.000 1.183 439 A CA 1.009 52.963 52.037 -0.138 0.000 0.719 439 A CB -0.141 18.816 19.000 -0.072 0.000 0.771 439 A HN 0.161 nan 8.150 nan 0.000 0.484 440 E N 0.000 120.001 120.200 -0.331 0.000 2.725 440 E HA 0.000 4.350 4.350 0.000 0.000 0.291 440 E CA 0.000 56.195 56.400 -0.341 0.000 0.976 440 E CB 0.000 29.516 29.700 -0.307 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440