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 2xaq_1_B DATA FIRST_RESID 308 DATA SEQUENCE RKPPKGMFLS QEDVEAVSAN ATAATTVLRQ LDMELVSVKR QIQNIKQTNS DATA SEQUENCE ALKEKLDGGI EPYRLPEVIQ KCNARWTTEE QLLAVQAIRK YGRDFQAISD DATA SEQUENCE VIGNKSVVQV KNFFVNYRRR FNIDEVLQEW EAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 308 R HA 0.000 nan 4.340 nan 0.000 0.208 308 R C 0.000 176.283 176.300 -0.029 0.000 0.893 308 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 308 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 309 K N 2.013 122.391 120.400 -0.036 0.000 2.259 309 K HA 0.545 4.865 4.320 -0.000 0.000 0.252 309 K C -2.386 174.178 176.600 -0.060 0.000 0.936 309 K CA -1.614 54.642 56.287 -0.053 0.000 0.810 309 K CB 1.710 34.173 32.500 -0.062 0.000 1.143 309 K HN -0.095 nan 8.250 nan 0.000 0.427 310 P HA 0.185 nan 4.420 nan 0.000 0.274 310 P C -2.588 174.659 177.300 -0.089 0.000 1.231 310 P CA -1.190 61.864 63.100 -0.076 0.000 0.790 310 P CB -0.280 31.367 31.700 -0.089 0.000 0.951 311 P HA -0.087 nan 4.420 nan 0.000 0.263 311 P C -0.353 176.898 177.300 -0.082 0.000 1.162 311 P CA 0.523 63.591 63.100 -0.054 0.000 0.758 311 P CB 0.336 32.018 31.700 -0.031 0.000 0.773 312 K N 1.992 122.349 120.400 -0.072 0.000 2.402 312 K HA 0.273 4.593 4.320 -0.000 0.000 0.285 312 K C 1.396 177.949 176.600 -0.078 0.000 1.054 312 K CA 0.959 57.188 56.287 -0.096 0.000 1.001 312 K CB -0.222 32.241 32.500 -0.063 0.000 0.946 312 K HN 0.804 nan 8.250 nan 0.000 0.473 313 G N 2.883 111.592 108.800 -0.152 0.000 2.254 313 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.225 313 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.225 313 G C 0.097 175.059 174.900 0.104 0.000 1.003 313 G CA -0.199 44.904 45.100 0.005 0.000 0.622 313 G HN 0.529 nan 8.290 nan 0.000 0.507 314 M N 0.799 120.386 119.600 -0.021 0.000 2.243 314 M HA 0.687 5.167 4.480 -0.000 0.000 0.341 314 M C -0.739 175.519 176.300 -0.070 0.000 1.130 314 M CA 0.083 55.418 55.300 0.058 0.000 1.162 314 M CB 0.187 32.790 32.600 0.005 0.000 1.497 314 M HN 0.065 nan 8.290 nan 0.000 0.456 315 F N 5.139 125.089 119.950 0.001 0.000 2.529 315 F HA 0.674 5.201 4.527 -0.000 0.000 0.320 315 F C -1.209 174.592 175.800 0.001 0.000 1.118 315 F CA -0.572 57.429 58.000 0.001 0.000 0.915 315 F CB 1.304 40.304 39.000 0.001 0.000 1.161 315 F HN 0.318 nan 8.300 nan 0.000 0.445 316 L N 2.748 124.041 121.223 0.117 0.000 2.639 316 L HA 0.445 4.785 4.340 -0.000 0.000 0.264 316 L C -0.599 176.303 176.870 0.054 0.000 0.948 316 L CA -0.492 54.393 54.840 0.076 0.000 0.912 316 L CB 1.912 43.992 42.059 0.035 0.000 1.294 316 L HN 0.504 nan 8.230 nan 0.000 0.412 317 S N 0.913 116.650 115.700 0.062 0.000 2.503 317 S HA 0.376 4.846 4.470 -0.000 0.000 0.301 317 S C 0.636 175.255 174.600 0.030 0.000 1.087 317 S CA -0.340 57.885 58.200 0.043 0.000 1.042 317 S CB 2.082 65.314 63.200 0.053 0.000 1.043 317 S HN 0.690 nan 8.310 nan 0.000 0.489 318 Q N 2.763 122.575 119.800 0.020 0.000 2.047 318 Q HA -0.227 4.113 4.340 -0.000 0.000 0.211 318 Q C 1.694 177.704 176.000 0.017 0.000 1.005 318 Q CA 2.954 58.767 55.803 0.015 0.000 0.866 318 Q CB -0.730 28.015 28.738 0.011 0.000 0.938 318 Q HN 0.935 nan 8.270 nan 0.000 0.414 319 E N -0.557 119.654 120.200 0.018 0.000 2.063 319 E HA -0.294 4.056 4.350 -0.000 0.000 0.221 319 E C 1.520 178.131 176.600 0.019 0.000 1.052 319 E CA 2.002 58.412 56.400 0.018 0.000 0.891 319 E CB -0.304 29.408 29.700 0.020 0.000 0.792 319 E HN 0.538 nan 8.360 nan 0.000 0.482 320 D N -0.220 120.195 120.400 0.025 0.000 2.221 320 D HA -0.143 4.496 4.640 -0.000 0.000 0.204 320 D C 2.090 178.403 176.300 0.022 0.000 0.982 320 D CA 1.096 55.111 54.000 0.025 0.000 0.857 320 D CB -0.245 40.576 40.800 0.035 0.000 0.934 320 D HN 0.171 nan 8.370 nan 0.000 0.475 321 V N 1.472 121.400 119.914 0.022 0.000 2.307 321 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 321 V C 2.274 178.376 176.094 0.014 0.000 1.045 321 V CA 1.659 63.970 62.300 0.019 0.000 1.024 321 V CB -0.620 31.213 31.823 0.018 0.000 0.651 321 V HN 0.199 nan 8.190 nan 0.000 0.449 322 E N 0.866 121.074 120.200 0.012 0.000 2.150 322 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 322 E C 2.332 178.937 176.600 0.009 0.000 0.985 322 E CA 1.149 57.555 56.400 0.010 0.000 0.814 322 E CB -0.381 29.325 29.700 0.009 0.000 0.752 322 E HN 0.595 nan 8.360 nan 0.000 0.466 323 A N 1.416 124.242 122.820 0.010 0.000 1.873 323 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 323 A C 2.427 180.016 177.584 0.008 0.000 1.193 323 A CA 1.634 53.676 52.037 0.009 0.000 0.629 323 A CB -0.741 18.265 19.000 0.009 0.000 0.826 323 A HN 0.159 nan 8.150 nan 0.000 0.447 324 V N 0.577 120.496 119.914 0.009 0.000 3.510 324 V HA -0.022 4.098 4.120 -0.000 0.000 0.270 324 V C 1.516 177.615 176.094 0.007 0.000 1.201 324 V CA 1.502 63.806 62.300 0.008 0.000 1.166 324 V CB -0.698 31.131 31.823 0.010 0.000 0.825 324 V HN 0.678 nan 8.190 nan 0.000 0.484 325 S N -0.658 115.047 115.700 0.007 0.000 2.666 325 S HA 0.395 4.865 4.470 -0.000 0.000 0.239 325 S C 1.681 176.284 174.600 0.005 0.000 1.031 325 S CA 0.383 58.586 58.200 0.006 0.000 1.015 325 S CB 0.632 63.836 63.200 0.007 0.000 0.981 325 S HN 0.428 nan 8.310 nan 0.000 0.547 326 A N 2.372 125.195 122.820 0.005 0.000 2.125 326 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 326 A C 0.892 178.478 177.584 0.004 0.000 1.156 326 A CA 1.384 53.424 52.037 0.004 0.000 0.671 326 A CB -0.678 18.325 19.000 0.004 0.000 0.794 326 A HN 0.883 nan 8.150 nan 0.000 0.459 327 N N -5.208 113.494 118.700 0.004 0.000 3.449 327 N HA 0.526 5.266 4.740 -0.000 0.000 0.312 327 N C 0.586 176.098 175.510 0.003 0.000 1.557 327 N CA -0.047 53.005 53.050 0.003 0.000 0.864 327 N CB 0.217 38.706 38.487 0.003 0.000 1.799 327 N HN 0.022 nan 8.380 nan 0.000 0.554 328 A N -0.561 122.261 122.820 0.003 0.000 1.858 328 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 328 A C 1.485 179.071 177.584 0.003 0.000 1.190 328 A CA 2.541 54.580 52.037 0.003 0.000 0.617 328 A CB -1.412 17.589 19.000 0.002 0.000 0.827 328 A HN 0.904 nan 8.150 nan 0.000 0.443 329 T N -3.579 110.977 114.554 0.002 0.000 3.228 329 T HA 0.591 4.941 4.350 -0.000 0.000 0.278 329 T C 1.233 175.934 174.700 0.002 0.000 1.014 329 T CA 0.563 62.664 62.100 0.002 0.000 0.904 329 T CB 0.521 69.390 68.868 0.001 0.000 1.110 329 T HN 0.512 nan 8.240 nan 0.000 0.541 330 A N 1.429 124.250 122.820 0.002 0.000 2.076 330 A HA 0.276 4.596 4.320 -0.000 0.000 0.220 330 A C 2.544 180.129 177.584 0.003 0.000 1.160 330 A CA 1.474 53.512 52.037 0.002 0.000 0.653 330 A CB -1.206 17.796 19.000 0.003 0.000 0.801 330 A HN 0.758 nan 8.150 nan 0.000 0.455 331 A N 0.043 122.865 122.820 0.003 0.000 1.885 331 A HA -0.252 4.067 4.320 -0.000 0.000 0.215 331 A C 2.388 179.973 177.584 0.002 0.000 1.255 331 A CA 3.194 55.233 52.037 0.003 0.000 0.692 331 A CB -1.622 17.380 19.000 0.003 0.000 0.842 331 A HN 0.804 nan 8.150 nan 0.000 0.465 332 T N -3.309 111.246 114.554 0.001 0.000 3.023 332 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 332 T C 1.727 176.427 174.700 -0.001 0.000 1.093 332 T CA 1.467 63.567 62.100 -0.000 0.000 1.129 332 T CB -0.701 68.167 68.868 0.000 0.000 0.899 332 T HN 0.422 nan 8.240 nan 0.000 0.491 333 T N 2.702 117.256 114.554 -0.000 0.000 2.536 333 T HA -0.156 4.194 4.350 -0.000 0.000 0.263 333 T C 2.041 176.740 174.700 -0.002 0.000 1.115 333 T CA 1.979 64.079 62.100 -0.001 0.000 1.180 333 T CB -0.787 68.081 68.868 0.000 0.000 0.864 333 T HN 0.279 nan 8.240 nan 0.000 0.419 334 V N 1.266 121.179 119.914 -0.001 0.000 2.867 334 V HA -0.092 4.027 4.120 -0.000 0.000 0.260 334 V C 2.242 178.333 176.094 -0.005 0.000 1.099 334 V CA 1.343 63.641 62.300 -0.003 0.000 1.122 334 V CB -0.819 31.003 31.823 -0.001 0.000 0.708 334 V HN 0.407 nan 8.190 nan 0.000 0.490 335 L N -1.322 119.898 121.223 -0.005 0.000 2.168 335 L HA 0.065 4.405 4.340 -0.000 0.000 0.203 335 L C 2.693 179.559 176.870 -0.007 0.000 1.078 335 L CA 0.863 55.699 54.840 -0.007 0.000 0.780 335 L CB -0.531 41.524 42.059 -0.006 0.000 0.939 335 L HN 0.089 nan 8.230 nan 0.000 0.451 336 R N 0.288 120.785 120.500 -0.005 0.000 2.088 336 R HA -0.245 4.095 4.340 -0.000 0.000 0.232 336 R C 2.267 178.563 176.300 -0.005 0.000 1.136 336 R CA 1.917 58.014 56.100 -0.005 0.000 0.926 336 R CB -0.501 29.797 30.300 -0.003 0.000 0.837 336 R HN 0.211 nan 8.270 nan 0.000 0.429 337 Q N 0.447 120.244 119.800 -0.005 0.000 2.340 337 Q HA -0.197 4.143 4.340 -0.000 0.000 0.215 337 Q C 1.768 177.764 176.000 -0.007 0.000 0.998 337 Q CA 1.601 57.401 55.803 -0.005 0.000 0.921 337 Q CB -0.069 28.667 28.738 -0.004 0.000 0.926 337 Q HN 0.376 nan 8.270 nan 0.000 0.426 338 L N -1.561 119.657 121.223 -0.009 0.000 2.388 338 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 338 L C 1.770 178.633 176.870 -0.012 0.000 1.061 338 L CA 0.208 55.041 54.840 -0.012 0.000 0.834 338 L CB -0.190 41.859 42.059 -0.016 0.000 1.029 338 L HN 0.096 nan 8.230 nan 0.000 0.473 339 D N 0.511 120.904 120.400 -0.011 0.000 2.126 339 D HA -0.229 4.410 4.640 -0.000 0.000 0.190 339 D C 2.212 178.507 176.300 -0.008 0.000 1.001 339 D CA 1.766 55.760 54.000 -0.010 0.000 0.841 339 D CB -0.046 40.750 40.800 -0.008 0.000 0.949 339 D HN 0.183 nan 8.370 nan 0.000 0.446 340 M N 0.229 119.825 119.600 -0.007 0.000 2.091 340 M HA -0.131 4.349 4.480 -0.000 0.000 0.259 340 M C 2.069 178.365 176.300 -0.007 0.000 1.076 340 M CA 1.186 56.483 55.300 -0.006 0.000 1.111 340 M CB -0.367 32.230 32.600 -0.005 0.000 1.291 340 M HN -0.124 nan 8.290 nan 0.000 0.417 341 E N 0.515 120.711 120.200 -0.007 0.000 2.355 341 E HA -0.260 4.090 4.350 -0.000 0.000 0.209 341 E C 1.731 178.326 176.600 -0.009 0.000 1.050 341 E CA 1.380 57.775 56.400 -0.008 0.000 0.843 341 E CB -0.236 29.459 29.700 -0.009 0.000 0.742 341 E HN 0.362 nan 8.360 nan 0.000 0.489 342 L N -1.011 120.206 121.223 -0.010 0.000 2.185 342 L HA -0.019 4.321 4.340 -0.000 0.000 0.198 342 L C 2.350 179.215 176.870 -0.009 0.000 1.079 342 L CA 0.777 55.610 54.840 -0.011 0.000 0.780 342 L CB -0.720 41.331 42.059 -0.013 0.000 0.955 342 L HN -0.145 nan 8.230 nan 0.000 0.462 343 V N 0.105 120.015 119.914 -0.008 0.000 2.252 343 V HA -0.408 3.712 4.120 -0.000 0.000 0.255 343 V C 2.806 178.897 176.094 -0.005 0.000 1.071 343 V CA 2.438 64.734 62.300 -0.006 0.000 1.050 343 V CB -0.701 31.118 31.823 -0.005 0.000 0.654 343 V HN 0.794 nan 8.190 nan 0.000 0.448 344 S N -1.668 114.029 115.700 -0.005 0.000 2.595 344 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 344 S C 1.341 175.939 174.600 -0.004 0.000 0.974 344 S CA 1.394 59.592 58.200 -0.004 0.000 0.942 344 S CB 0.181 63.379 63.200 -0.004 0.000 0.766 344 S HN 0.401 nan 8.310 nan 0.000 0.536 345 V N 0.077 119.987 119.914 -0.005 0.000 3.635 345 V HA 0.259 4.379 4.120 -0.000 0.000 0.266 345 V C 2.147 178.238 176.094 -0.005 0.000 1.316 345 V CA 0.239 62.536 62.300 -0.006 0.000 1.060 345 V CB 0.042 31.861 31.823 -0.007 0.000 0.820 345 V HN 0.322 nan 8.190 nan 0.000 0.447 346 K N 1.149 121.546 120.400 -0.005 0.000 2.044 346 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 346 K C 2.326 178.924 176.600 -0.004 0.000 1.049 346 K CA 1.448 57.732 56.287 -0.005 0.000 0.945 346 K CB -0.138 32.359 32.500 -0.005 0.000 0.724 346 K HN 0.456 nan 8.250 nan 0.000 0.440 347 R N 1.448 121.946 120.500 -0.003 0.000 2.083 347 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 347 R C 2.191 178.490 176.300 -0.002 0.000 1.137 347 R CA 1.932 58.031 56.100 -0.002 0.000 0.951 347 R CB -0.480 29.818 30.300 -0.002 0.000 0.851 347 R HN 0.140 nan 8.270 nan 0.000 0.434 348 Q N 0.339 120.137 119.800 -0.002 0.000 2.152 348 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 348 Q C 2.040 178.039 176.000 -0.001 0.000 0.985 348 Q CA 2.049 57.851 55.803 -0.002 0.000 0.863 348 Q CB -0.099 28.638 28.738 -0.002 0.000 0.904 348 Q HN 0.587 nan 8.270 nan 0.000 0.422 349 I N -0.309 120.260 120.570 -0.002 0.000 2.406 349 I HA -0.242 3.927 4.170 -0.000 0.000 0.249 349 I C 2.292 178.408 176.117 -0.001 0.000 1.122 349 I CA 0.767 62.066 61.300 -0.002 0.000 1.431 349 I CB 0.056 38.054 38.000 -0.003 0.000 1.087 349 I HN 0.265 nan 8.210 nan 0.000 0.424 350 Q N 0.858 120.657 119.800 -0.001 0.000 1.985 350 Q HA -0.286 4.054 4.340 -0.000 0.000 0.207 350 Q C 2.042 178.042 176.000 0.000 0.000 0.996 350 Q CA 2.154 57.956 55.803 -0.001 0.000 0.851 350 Q CB -0.474 28.264 28.738 -0.001 0.000 0.921 350 Q HN 0.387 nan 8.270 nan 0.000 0.418 351 N N -0.326 118.374 118.700 0.000 0.000 2.073 351 N HA -0.220 4.520 4.740 -0.000 0.000 0.199 351 N C 1.510 177.021 175.510 0.001 0.000 1.023 351 N CA 1.943 54.993 53.050 0.000 0.000 0.880 351 N CB -0.235 38.252 38.487 0.000 0.000 1.052 351 N HN 0.297 nan 8.380 nan 0.000 0.449 352 I N 0.611 121.182 120.570 0.001 0.000 3.291 352 I HA -0.073 4.097 4.170 -0.000 0.000 0.279 352 I C 2.296 178.414 176.117 0.002 0.000 1.294 352 I CA 0.461 61.762 61.300 0.001 0.000 1.428 352 I CB 0.054 38.054 38.000 0.001 0.000 1.070 352 I HN 0.103 nan 8.210 nan 0.000 0.478 353 K N 0.331 120.732 120.400 0.001 0.000 2.078 353 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 353 K C 2.083 178.684 176.600 0.002 0.000 1.043 353 K CA 0.707 56.995 56.287 0.002 0.000 0.960 353 K CB 0.086 32.586 32.500 0.001 0.000 0.761 353 K HN 0.066 nan 8.250 nan 0.000 0.448 354 Q N 0.488 120.289 119.800 0.002 0.000 1.967 354 Q HA -0.208 4.131 4.340 -0.000 0.000 0.210 354 Q C 1.777 177.778 176.000 0.003 0.000 1.005 354 Q CA 3.139 58.943 55.803 0.002 0.000 0.862 354 Q CB -0.635 28.104 28.738 0.002 0.000 0.939 354 Q HN 0.231 nan 8.270 nan 0.000 0.417 355 T N 0.557 115.112 114.554 0.003 0.000 2.649 355 T HA -0.229 4.120 4.350 -0.000 0.000 0.268 355 T C 1.510 176.212 174.700 0.004 0.000 1.036 355 T CA 1.765 63.867 62.100 0.003 0.000 1.157 355 T CB -0.512 68.357 68.868 0.003 0.000 0.861 355 T HN 0.346 nan 8.240 nan 0.000 0.445 356 N N 0.106 118.809 118.700 0.004 0.000 2.396 356 N HA 0.037 4.777 4.740 -0.000 0.000 0.180 356 N C 1.972 177.485 175.510 0.005 0.000 1.028 356 N CA 0.682 53.735 53.050 0.005 0.000 0.893 356 N CB -0.264 38.225 38.487 0.004 0.000 0.967 356 N HN 0.279 nan 8.380 nan 0.000 0.440 357 S N 0.047 115.750 115.700 0.005 0.000 2.335 357 S HA -0.053 4.417 4.470 -0.000 0.000 0.216 357 S C 1.996 176.599 174.600 0.006 0.000 1.032 357 S CA 1.353 59.555 58.200 0.005 0.000 1.000 357 S CB -0.541 62.662 63.200 0.004 0.000 0.928 357 S HN 0.341 nan 8.310 nan 0.000 0.434 358 A N 2.605 125.428 122.820 0.006 0.000 1.849 358 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 358 A C 2.199 179.788 177.584 0.008 0.000 1.202 358 A CA 1.786 53.827 52.037 0.006 0.000 0.629 358 A CB -1.376 17.627 19.000 0.006 0.000 0.834 358 A HN 0.564 nan 8.150 nan 0.000 0.447 359 L N -0.499 120.728 121.223 0.007 0.000 2.256 359 L HA -0.262 4.078 4.340 -0.000 0.000 0.218 359 L C 2.237 179.113 176.870 0.010 0.000 1.089 359 L CA 2.571 57.416 54.840 0.008 0.000 0.777 359 L CB -0.774 41.289 42.059 0.007 0.000 0.890 359 L HN 0.586 nan 8.230 nan 0.000 0.439 360 K N -0.726 119.679 120.400 0.010 0.000 2.168 360 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 360 K C 1.869 178.477 176.600 0.012 0.000 1.049 360 K CA 0.573 56.866 56.287 0.011 0.000 0.974 360 K CB 0.243 32.748 32.500 0.009 0.000 0.792 360 K HN 0.194 nan 8.250 nan 0.000 0.463 361 E N 1.329 121.535 120.200 0.011 0.000 2.065 361 E HA -0.258 4.092 4.350 -0.000 0.000 0.201 361 E C 1.482 178.091 176.600 0.015 0.000 1.016 361 E CA 1.827 58.234 56.400 0.011 0.000 0.818 361 E CB 0.122 29.828 29.700 0.009 0.000 0.749 361 E HN 0.090 nan 8.360 nan 0.000 0.453 362 K N -0.399 120.011 120.400 0.015 0.000 2.374 362 K HA -0.176 4.144 4.320 -0.000 0.000 0.202 362 K C 1.617 178.232 176.600 0.026 0.000 1.044 362 K CA 1.025 57.324 56.287 0.020 0.000 0.933 362 K CB -0.074 32.436 32.500 0.017 0.000 0.745 362 K HN 0.227 nan 8.250 nan 0.000 0.474 363 L N 0.146 121.383 121.223 0.025 0.000 2.607 363 L HA 0.039 4.379 4.340 -0.000 0.000 0.228 363 L C 0.276 177.164 176.870 0.031 0.000 1.123 363 L CA -0.262 54.597 54.840 0.031 0.000 0.890 363 L CB 0.056 42.131 42.059 0.027 0.000 1.103 363 L HN 0.036 nan 8.230 nan 0.000 0.468 364 D N 0.885 121.299 120.400 0.023 0.000 2.426 364 D HA 0.241 4.881 4.640 -0.000 0.000 0.261 364 D C 1.086 177.396 176.300 0.018 0.000 1.245 364 D CA 1.433 55.444 54.000 0.017 0.000 0.917 364 D CB 0.596 41.403 40.800 0.012 0.000 1.123 364 D HN 0.305 nan 8.370 nan 0.000 0.508 365 G N 2.010 110.817 108.800 0.012 0.000 2.813 365 G HA2 0.074 4.034 3.960 -0.000 0.000 0.194 365 G HA3 0.074 4.034 3.960 -0.000 0.000 0.194 365 G C 0.991 175.893 174.900 0.004 0.000 1.010 365 G CA 0.384 45.484 45.100 -0.001 0.000 0.771 365 G HN 1.312 nan 8.290 nan 0.000 0.485 366 G N 0.894 109.711 108.800 0.028 0.000 2.622 366 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.307 366 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.307 366 G C 0.915 175.864 174.900 0.082 0.000 1.226 366 G CA 1.779 46.904 45.100 0.043 0.000 0.997 366 G HN 1.949 nan 8.290 nan 0.000 0.551 367 I N -2.783 117.833 120.570 0.078 0.000 3.426 367 I HA 0.534 4.704 4.170 -0.000 0.000 0.329 367 I C 1.035 177.168 176.117 0.027 0.000 1.553 367 I CA -0.063 61.335 61.300 0.163 0.000 1.019 367 I CB 1.048 39.174 38.000 0.210 0.000 1.376 367 I HN 0.211 nan 8.210 nan 0.000 0.525 368 E N 1.999 122.155 120.200 -0.074 0.000 2.152 368 E HA 0.018 4.367 4.350 -0.000 0.000 0.192 368 E C -0.384 176.105 176.600 -0.186 0.000 0.983 368 E CA 0.944 57.288 56.400 -0.093 0.000 0.818 368 E CB -1.402 28.258 29.700 -0.067 0.000 0.758 368 E HN 0.470 nan 8.360 nan 0.000 0.467 369 P HA -0.163 nan 4.420 nan 0.000 0.217 369 P C 0.606 177.625 177.300 -0.469 0.000 1.151 369 P CA 1.297 64.046 63.100 -0.585 0.000 0.849 369 P CB -0.122 30.875 31.700 -1.172 0.000 0.787 370 Y N -2.347 117.955 120.300 0.004 0.000 2.507 370 Y HA 0.278 4.828 4.550 -0.000 0.000 0.254 370 Y C 1.275 177.178 175.900 0.005 0.000 1.171 370 Y CA -0.803 57.300 58.100 0.005 0.000 1.238 370 Y CB -0.515 37.949 38.460 0.006 0.000 1.148 370 Y HN -0.188 nan 8.280 nan 0.000 0.525 371 R N 1.219 121.770 120.500 0.084 0.000 2.582 371 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 371 R C -1.153 175.174 176.300 0.045 0.000 1.078 371 R CA -0.143 55.992 56.100 0.059 0.000 1.127 371 R CB 0.379 30.695 30.300 0.026 0.000 1.038 371 R HN 0.179 nan 8.270 nan 0.000 0.500 372 L N 5.306 126.552 121.223 0.038 0.000 2.333 372 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 372 L C -1.676 175.205 176.870 0.017 0.000 1.004 372 L CA -2.331 52.526 54.840 0.029 0.000 0.820 372 L CB 1.665 43.743 42.059 0.031 0.000 1.247 372 L HN 0.702 nan 8.230 nan 0.000 0.416 373 P HA -0.096 nan 4.420 nan 0.000 0.272 373 P C -0.406 176.897 177.300 0.006 0.000 1.194 373 P CA 0.036 63.139 63.100 0.007 0.000 0.777 373 P CB 0.601 32.304 31.700 0.005 0.000 0.814 374 E N 0.095 120.296 120.200 0.003 0.000 2.371 374 E HA 0.262 4.612 4.350 -0.000 0.000 0.257 374 E C -0.744 175.856 176.600 -0.001 0.000 1.134 374 E CA -0.357 56.044 56.400 0.001 0.000 0.919 374 E CB 0.539 30.239 29.700 -0.001 0.000 1.025 374 E HN 0.151 nan 8.360 nan 0.000 0.438 375 V N 3.593 123.505 119.914 -0.004 0.000 2.271 375 V HA 0.253 4.373 4.120 -0.000 0.000 0.259 375 V C -0.057 176.031 176.094 -0.010 0.000 1.030 375 V CA -0.638 61.658 62.300 -0.006 0.000 0.957 375 V CB -0.808 31.011 31.823 -0.007 0.000 1.186 375 V HN 0.537 nan 8.190 nan 0.000 0.471 376 I N 2.093 122.657 120.570 -0.010 0.000 2.421 376 I HA 0.687 4.857 4.170 -0.000 0.000 0.291 376 I C 0.028 176.136 176.117 -0.015 0.000 1.089 376 I CA 0.369 61.662 61.300 -0.012 0.000 1.354 376 I CB 0.115 38.109 38.000 -0.010 0.000 1.413 376 I HN 0.787 nan 8.210 nan 0.000 0.513 377 Q N 3.743 123.532 119.800 -0.019 0.000 2.666 377 Q HA 0.532 4.872 4.340 -0.000 0.000 0.276 377 Q C -1.571 174.410 176.000 -0.032 0.000 0.952 377 Q CA -1.172 54.616 55.803 -0.025 0.000 0.850 377 Q CB 0.923 29.645 28.738 -0.026 0.000 1.512 377 Q HN 0.413 nan 8.270 nan 0.000 0.395 378 K N 0.921 121.299 120.400 -0.036 0.000 2.267 378 K HA 0.394 4.714 4.320 -0.000 0.000 0.282 378 K C -0.998 175.567 176.600 -0.058 0.000 1.078 378 K CA -0.385 55.877 56.287 -0.041 0.000 0.903 378 K CB 0.883 33.362 32.500 -0.035 0.000 1.111 378 K HN 0.696 nan 8.250 nan 0.000 0.475 379 C N 4.224 123.486 119.300 -0.063 0.000 2.681 379 C HA -0.040 4.420 4.460 -0.000 0.000 0.396 379 C C 0.963 175.890 174.990 -0.104 0.000 1.363 379 C CA -0.591 58.373 59.018 -0.089 0.000 1.366 379 C CB -2.049 25.646 27.740 -0.075 0.000 2.251 379 C HN 0.667 nan 8.230 nan 0.000 0.619 380 N N 1.535 120.156 118.700 -0.131 0.000 2.453 380 N HA 0.171 4.911 4.740 -0.000 0.000 0.253 380 N C 0.788 176.180 175.510 -0.197 0.000 1.252 380 N CA 0.482 53.449 53.050 -0.138 0.000 0.917 380 N CB 0.973 39.381 38.487 -0.133 0.000 1.117 380 N HN 0.650 nan 8.380 nan 0.000 0.442 381 A N 3.640 126.374 122.820 -0.144 0.000 1.997 381 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 381 A C 1.170 178.662 177.584 -0.154 0.000 1.178 381 A CA 0.243 52.200 52.037 -0.132 0.000 0.698 381 A CB -0.030 18.942 19.000 -0.046 0.000 0.842 381 A HN 0.761 nan 8.150 nan 0.000 0.458 382 R N -0.694 119.745 120.500 -0.103 0.000 2.543 382 R HA 0.193 4.533 4.340 -0.000 0.000 0.277 382 R C -1.464 174.763 176.300 -0.121 0.000 1.074 382 R CA -0.404 55.688 56.100 -0.014 0.000 1.076 382 R CB 0.253 30.573 30.300 0.034 0.000 0.993 382 R HN 0.409 nan 8.270 nan 0.000 0.459 383 W N 3.326 124.688 121.300 0.102 0.000 2.338 383 W HA 0.212 4.872 4.660 -0.000 0.000 0.307 383 W C 0.199 176.752 176.519 0.057 0.000 1.167 383 W CA -0.454 56.937 57.345 0.076 0.000 1.208 383 W CB 1.580 31.112 29.460 0.121 0.000 1.228 383 W HN 0.525 nan 8.180 nan 0.000 0.499 384 T N -1.188 113.505 114.554 0.232 0.000 2.910 384 T HA 0.139 4.488 4.350 -0.000 0.000 0.293 384 T C 1.213 176.019 174.700 0.177 0.000 1.015 384 T CA -0.382 61.815 62.100 0.161 0.000 1.094 384 T CB 1.306 70.227 68.868 0.089 0.000 0.968 384 T HN 0.504 nan 8.240 nan 0.000 0.521 385 T N 0.542 115.172 114.554 0.126 0.000 2.685 385 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 385 T C 1.675 176.413 174.700 0.064 0.000 1.034 385 T CA 1.723 63.878 62.100 0.092 0.000 1.149 385 T CB -0.513 68.394 68.868 0.066 0.000 0.860 385 T HN 0.884 nan 8.240 nan 0.000 0.449 386 E N 1.372 121.606 120.200 0.057 0.000 2.097 386 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 386 E C 2.128 178.762 176.600 0.056 0.000 1.000 386 E CA 1.619 58.042 56.400 0.038 0.000 0.804 386 E CB -0.134 29.585 29.700 0.032 0.000 0.740 386 E HN 0.657 nan 8.360 nan 0.000 0.454 387 E N -0.054 120.216 120.200 0.116 0.000 2.046 387 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 387 E C 2.296 179.013 176.600 0.196 0.000 0.982 387 E CA 1.089 57.596 56.400 0.178 0.000 0.800 387 E CB 0.047 29.891 29.700 0.240 0.000 0.756 387 E HN 0.353 nan 8.360 nan 0.000 0.449 388 Q N 0.312 120.222 119.800 0.185 0.000 2.152 388 Q HA -0.212 4.127 4.340 -0.000 0.000 0.206 388 Q C 2.217 178.209 176.000 -0.013 0.000 0.985 388 Q CA 1.159 56.992 55.803 0.051 0.000 0.863 388 Q CB -0.174 28.654 28.738 0.151 0.000 0.904 388 Q HN 0.313 nan 8.270 nan 0.000 0.422 389 L N -0.255 120.944 121.223 -0.041 0.000 2.072 389 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 389 L C 1.982 178.803 176.870 -0.083 0.000 1.079 389 L CA 0.648 55.422 54.840 -0.110 0.000 0.752 389 L CB -0.145 41.858 42.059 -0.092 0.000 0.906 389 L HN 0.210 nan 8.230 nan 0.000 0.436 390 L N -0.726 120.475 121.223 -0.037 0.000 2.217 390 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 390 L C 2.603 179.448 176.870 -0.041 0.000 1.107 390 L CA 1.296 56.119 54.840 -0.028 0.000 0.783 390 L CB -1.126 40.934 42.059 0.001 0.000 0.919 390 L HN 0.141 nan 8.230 nan 0.000 0.442 391 A N 0.243 123.021 122.820 -0.071 0.000 1.836 391 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 391 A C 2.341 179.879 177.584 -0.077 0.000 1.214 391 A CA 2.363 54.312 52.037 -0.146 0.000 0.636 391 A CB -1.276 17.466 19.000 -0.430 0.000 0.847 391 A HN 0.099 nan 8.150 nan 0.000 0.451 392 V N 0.542 120.435 119.914 -0.034 0.000 2.265 392 V HA -0.457 3.662 4.120 -0.000 0.000 0.259 392 V C 2.683 178.729 176.094 -0.081 0.000 1.084 392 V CA 2.758 65.022 62.300 -0.060 0.000 1.076 392 V CB -1.271 30.440 31.823 -0.187 0.000 0.680 392 V HN 0.736 nan 8.190 nan 0.000 0.452 393 Q N -0.659 119.088 119.800 -0.088 0.000 2.230 393 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 393 Q C 2.366 178.308 176.000 -0.097 0.000 0.963 393 Q CA 1.390 57.140 55.803 -0.088 0.000 0.866 393 Q CB -0.333 28.356 28.738 -0.082 0.000 0.931 393 Q HN 0.722 nan 8.270 nan 0.000 0.452 394 A N 1.322 124.110 122.820 -0.053 0.000 1.898 394 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 394 A C 2.074 179.658 177.584 -0.001 0.000 1.181 394 A CA 0.843 52.896 52.037 0.026 0.000 0.620 394 A CB -0.509 18.546 19.000 0.092 0.000 0.819 394 A HN 0.249 nan 8.150 nan 0.000 0.442 395 I N -0.821 119.714 120.570 -0.059 0.000 2.099 395 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 395 I C 2.688 178.729 176.117 -0.127 0.000 1.066 395 I CA 1.924 63.163 61.300 -0.103 0.000 1.324 395 I CB -0.265 37.659 38.000 -0.126 0.000 1.037 395 I HN 0.321 nan 8.210 nan 0.000 0.401 396 R N 1.566 122.017 120.500 -0.082 0.000 2.117 396 R HA -0.227 4.113 4.340 -0.000 0.000 0.243 396 R C 2.127 178.396 176.300 -0.051 0.000 1.143 396 R CA 1.872 57.955 56.100 -0.028 0.000 0.968 396 R CB -0.406 29.876 30.300 -0.030 0.000 0.863 396 R HN 0.267 nan 8.270 nan 0.000 0.444 397 K N -1.944 118.323 120.400 -0.220 0.000 2.243 397 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 397 K C 0.836 177.135 176.600 -0.501 0.000 1.051 397 K CA 1.008 57.061 56.287 -0.390 0.000 0.970 397 K CB 0.125 32.194 32.500 -0.719 0.000 0.755 397 K HN 0.219 nan 8.250 nan 0.000 0.465 398 Y N -1.207 118.877 120.300 -0.359 0.000 2.526 398 Y HA 0.254 4.804 4.550 -0.000 0.000 0.265 398 Y C 1.485 176.652 175.900 -1.221 0.000 1.092 398 Y CA 0.199 57.980 58.100 -0.530 0.000 1.277 398 Y CB 0.827 39.110 38.460 -0.295 0.000 1.228 398 Y HN 0.273 nan 8.280 nan 0.000 0.507 399 G N 0.748 108.835 108.800 -1.188 0.000 3.031 399 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.289 399 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.289 399 G C 1.257 175.792 174.900 -0.609 0.000 1.393 399 G CA 0.602 44.913 45.100 -1.316 0.000 1.010 399 G HN 0.269 nan 8.290 nan 0.000 0.579 400 R N 0.576 120.671 120.500 -0.676 0.000 2.446 400 R HA 0.205 4.545 4.340 -0.000 0.000 0.254 400 R C 0.545 176.384 176.300 -0.769 0.000 0.918 400 R CA 0.294 55.941 56.100 -0.756 0.000 1.069 400 R CB 0.346 30.349 30.300 -0.496 0.000 1.194 400 R HN 0.378 nan 8.270 nan 0.000 0.534 401 D N 1.222 121.379 120.400 -0.404 0.000 2.836 401 D HA -0.130 4.510 4.640 -0.000 0.000 0.221 401 D C 0.411 176.639 176.300 -0.119 0.000 1.062 401 D CA 0.299 54.178 54.000 -0.201 0.000 1.264 401 D CB -0.487 40.196 40.800 -0.194 0.000 1.161 401 D HN 0.149 nan 8.370 nan 0.000 0.451 402 F N 0.092 120.038 119.950 -0.006 0.000 2.304 402 F HA -0.282 4.245 4.527 -0.000 0.000 0.301 402 F C 2.393 178.204 175.800 0.018 0.000 1.052 402 F CA 0.737 58.775 58.000 0.064 0.000 1.389 402 F CB -0.395 38.636 39.000 0.050 0.000 1.081 402 F HN 0.262 nan 8.300 nan 0.000 0.538 403 Q N 1.144 121.031 119.800 0.145 0.000 1.946 403 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 403 Q C 2.365 178.345 176.000 -0.033 0.000 0.979 403 Q CA 1.882 57.716 55.803 0.052 0.000 0.834 403 Q CB -0.971 27.780 28.738 0.022 0.000 0.899 403 Q HN 0.228 nan 8.270 nan 0.000 0.431 404 A N 1.187 123.919 122.820 -0.146 0.000 1.881 404 A HA -0.256 4.063 4.320 -0.000 0.000 0.219 404 A C 2.224 179.675 177.584 -0.221 0.000 1.215 404 A CA 2.186 54.038 52.037 -0.310 0.000 0.648 404 A CB -1.374 17.210 19.000 -0.694 0.000 0.832 404 A HN 0.568 nan 8.150 nan 0.000 0.455 405 I N -0.513 119.968 120.570 -0.148 0.000 2.479 405 I HA -0.247 3.923 4.170 -0.000 0.000 0.258 405 I C 2.616 178.760 176.117 0.045 0.000 1.165 405 I CA 1.600 62.907 61.300 0.012 0.000 1.422 405 I CB -0.257 37.791 38.000 0.079 0.000 1.087 405 I HN 0.463 nan 8.210 nan 0.000 0.441 406 S N -0.038 115.685 115.700 0.037 0.000 2.460 406 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 406 S C 1.525 176.128 174.600 0.004 0.000 1.057 406 S CA 0.398 58.623 58.200 0.043 0.000 0.948 406 S CB 0.002 63.239 63.200 0.061 0.000 0.822 406 S HN 0.338 nan 8.310 nan 0.000 0.512 407 D N 1.668 122.058 120.400 -0.016 0.000 2.127 407 D HA -0.126 4.513 4.640 -0.000 0.000 0.190 407 D C 2.107 178.400 176.300 -0.011 0.000 1.000 407 D CA 1.372 55.358 54.000 -0.024 0.000 0.839 407 D CB -1.051 39.721 40.800 -0.047 0.000 0.955 407 D HN 0.253 nan 8.370 nan 0.000 0.446 408 V N 1.829 121.741 119.914 -0.003 0.000 2.215 408 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 408 V C 2.630 178.737 176.094 0.022 0.000 1.054 408 V CA 1.696 64.015 62.300 0.031 0.000 1.012 408 V CB -0.613 31.262 31.823 0.086 0.000 0.639 408 V HN 0.224 nan 8.190 nan 0.000 0.448 409 I N -0.129 120.455 120.570 0.023 0.000 2.381 409 I HA -0.239 3.931 4.170 -0.000 0.000 0.255 409 I C 2.112 178.218 176.117 -0.018 0.000 1.140 409 I CA 1.400 62.706 61.300 0.010 0.000 1.404 409 I CB -1.110 36.903 38.000 0.021 0.000 1.075 409 I HN 0.654 nan 8.210 nan 0.000 0.433 410 G N 1.601 110.389 108.800 -0.020 0.000 3.909 410 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 410 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 410 G C 0.602 175.472 174.900 -0.050 0.000 1.404 410 G CA 0.404 45.487 45.100 -0.029 0.000 0.905 410 G HN 0.529 nan 8.290 nan 0.000 0.589 411 N N 0.799 119.451 118.700 -0.080 0.000 2.761 411 N HA 0.342 5.081 4.740 -0.000 0.000 0.317 411 N C -0.512 174.889 175.510 -0.182 0.000 1.546 411 N CA -0.092 52.892 53.050 -0.109 0.000 1.015 411 N CB 0.406 38.833 38.487 -0.100 0.000 1.343 411 N HN 0.480 nan 8.380 nan 0.000 0.504 412 K N 0.535 120.836 120.400 -0.164 0.000 2.535 412 K HA 0.196 4.516 4.320 -0.000 0.000 0.250 412 K C -0.522 176.032 176.600 -0.077 0.000 0.948 412 K CA -0.477 55.683 56.287 -0.212 0.000 0.796 412 K CB 2.205 34.469 32.500 -0.394 0.000 1.216 412 K HN 0.379 nan 8.250 nan 0.000 0.432 413 S N 0.251 115.918 115.700 -0.054 0.000 2.572 413 S HA 0.047 4.517 4.470 -0.000 0.000 0.279 413 S C 1.561 176.189 174.600 0.048 0.000 1.341 413 S CA -0.675 57.522 58.200 -0.005 0.000 1.043 413 S CB 0.697 63.891 63.200 -0.011 0.000 0.887 413 S HN 0.327 nan 8.310 nan 0.000 0.516 414 V N 2.605 122.549 119.914 0.050 0.000 2.736 414 V HA -0.161 3.959 4.120 -0.000 0.000 0.262 414 V C 2.022 178.168 176.094 0.086 0.000 1.114 414 V CA 1.794 64.144 62.300 0.083 0.000 1.133 414 V CB -1.452 30.397 31.823 0.044 0.000 0.703 414 V HN 0.805 nan 8.190 nan 0.000 0.495 415 V N -1.047 118.907 119.914 0.067 0.000 2.581 415 V HA -0.093 4.027 4.120 -0.000 0.000 0.240 415 V C 2.374 178.570 176.094 0.169 0.000 1.054 415 V CA 1.522 63.859 62.300 0.063 0.000 1.076 415 V CB 0.293 32.128 31.823 0.019 0.000 0.748 415 V HN 0.480 nan 8.190 nan 0.000 0.474 416 Q N -0.205 119.700 119.800 0.174 0.000 2.156 416 Q HA -0.249 4.090 4.340 -0.000 0.000 0.211 416 Q C 2.165 178.476 176.000 0.520 0.000 0.995 416 Q CA 2.618 58.586 55.803 0.275 0.000 0.877 416 Q CB -0.471 28.337 28.738 0.117 0.000 0.920 416 Q HN 0.634 nan 8.270 nan 0.000 0.416 417 V N 1.511 121.703 119.914 0.463 0.000 2.231 417 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 417 V C 2.127 178.694 176.094 0.788 0.000 1.058 417 V CA 2.290 64.943 62.300 0.589 0.000 1.022 417 V CB -0.614 31.509 31.823 0.500 0.000 0.640 417 V HN 0.390 nan 8.190 nan 0.000 0.445 418 K N -0.006 120.737 120.400 0.572 0.000 2.057 418 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 418 K C 1.994 178.860 176.600 0.443 0.000 1.050 418 K CA 1.441 58.004 56.287 0.459 0.000 0.935 418 K CB -0.497 31.969 32.500 -0.057 0.000 0.715 418 K HN 0.556 nan 8.250 nan 0.000 0.439 419 N N 1.113 120.023 118.700 0.350 0.000 2.025 419 N HA -0.198 4.542 4.740 -0.000 0.000 0.194 419 N C 1.855 177.544 175.510 0.299 0.000 1.044 419 N CA 1.346 54.560 53.050 0.274 0.000 0.851 419 N CB -0.444 38.199 38.487 0.259 0.000 1.036 419 N HN 0.080 nan 8.380 nan 0.000 0.422 420 F N 1.731 121.839 119.950 0.263 0.000 2.082 420 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 420 F C 2.046 177.903 175.800 0.095 0.000 1.091 420 F CA 1.498 59.578 58.000 0.133 0.000 1.230 420 F CB -0.755 38.253 39.000 0.014 0.000 0.983 420 F HN -0.063 nan 8.300 nan 0.000 0.485 421 F N -0.394 119.689 119.950 0.222 0.000 2.323 421 F HA -0.260 4.266 4.527 -0.000 0.000 0.301 421 F C 1.829 177.608 175.800 -0.035 0.000 1.060 421 F CA 1.442 59.511 58.000 0.115 0.000 1.398 421 F CB -0.258 38.895 39.000 0.256 0.000 1.075 421 F HN -0.056 nan 8.300 nan 0.000 0.540 422 V N -2.083 117.884 119.914 0.088 0.000 3.090 422 V HA -0.055 4.065 4.120 -0.000 0.000 0.237 422 V C 1.754 177.746 176.094 -0.171 0.000 1.209 422 V CA 0.609 62.904 62.300 -0.007 0.000 1.209 422 V CB -0.525 31.318 31.823 0.035 0.000 0.971 422 V HN 0.145 nan 8.190 nan 0.000 0.477 423 N N 0.378 118.908 118.700 -0.283 0.000 2.166 423 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 423 N C 1.689 176.777 175.510 -0.703 0.000 1.019 423 N CA 1.855 54.603 53.050 -0.503 0.000 0.856 423 N CB -0.236 37.850 38.487 -0.668 0.000 0.993 423 N HN 0.534 nan 8.380 nan 0.000 0.426 424 Y N 1.048 120.984 120.300 -0.605 0.000 2.509 424 Y HA 0.211 4.761 4.550 -0.000 0.000 0.270 424 Y C 2.358 177.872 175.900 -0.644 0.000 1.103 424 Y CA -0.397 57.173 58.100 -0.882 0.000 1.278 424 Y CB -0.257 37.253 38.460 -1.584 0.000 1.087 424 Y HN -0.044 nan 8.280 nan 0.000 0.542 425 R N 1.095 121.409 120.500 -0.310 0.000 2.190 425 R HA -0.316 4.024 4.340 -0.000 0.000 0.255 425 R C 1.949 178.183 176.300 -0.109 0.000 1.143 425 R CA 1.893 57.910 56.100 -0.138 0.000 0.965 425 R CB -0.189 30.079 30.300 -0.052 0.000 0.889 425 R HN 0.181 nan 8.270 nan 0.000 0.448 426 R N -0.081 120.330 120.500 -0.147 0.000 2.293 426 R HA -0.243 4.097 4.340 -0.000 0.000 0.228 426 R C 2.202 178.458 176.300 -0.074 0.000 1.105 426 R CA 2.784 58.812 56.100 -0.121 0.000 0.860 426 R CB -0.656 29.538 30.300 -0.177 0.000 0.923 426 R HN 0.491 nan 8.270 nan 0.000 0.414 427 R N -1.718 118.718 120.500 -0.108 0.000 2.373 427 R HA 0.164 4.504 4.340 -0.000 0.000 0.221 427 R C 0.923 177.377 176.300 0.257 0.000 0.893 427 R CA -0.114 55.996 56.100 0.016 0.000 1.049 427 R CB 0.390 30.680 30.300 -0.016 0.000 1.119 427 R HN 0.106 nan 8.270 nan 0.000 0.535 428 F N 1.503 121.406 119.950 -0.079 0.000 2.660 428 F HA 0.236 4.763 4.527 -0.000 0.000 0.297 428 F C -0.025 175.733 175.800 -0.069 0.000 1.132 428 F CA -1.647 56.297 58.000 -0.093 0.000 1.372 428 F CB -0.977 37.929 39.000 -0.156 0.000 1.003 428 F HN -0.097 nan 8.300 nan 0.000 0.524 429 N N 0.887 119.660 118.700 0.123 0.000 2.702 429 N HA -0.246 4.494 4.740 -0.000 0.000 0.255 429 N C 1.147 176.696 175.510 0.065 0.000 0.983 429 N CA 0.447 53.539 53.050 0.070 0.000 0.768 429 N CB -1.390 37.131 38.487 0.057 0.000 0.918 429 N HN 0.368 nan 8.380 nan 0.000 0.540 430 I N -1.253 119.353 120.570 0.060 0.000 2.700 430 I HA -0.215 3.955 4.170 -0.000 0.000 0.261 430 I C 1.510 177.684 176.117 0.095 0.000 1.219 430 I CA 0.982 62.320 61.300 0.063 0.000 1.463 430 I CB -0.269 37.756 38.000 0.041 0.000 1.092 430 I HN 0.278 nan 8.210 nan 0.000 0.452 431 D N 1.435 121.885 120.400 0.083 0.000 2.077 431 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 431 D C 1.973 178.323 176.300 0.083 0.000 0.986 431 D CA 1.290 55.343 54.000 0.087 0.000 0.829 431 D CB -0.066 40.774 40.800 0.066 0.000 0.983 431 D HN 0.390 nan 8.370 nan 0.000 0.453 432 E N 0.574 120.812 120.200 0.064 0.000 2.033 432 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 432 E C 2.354 178.997 176.600 0.071 0.000 1.011 432 E CA 1.094 57.527 56.400 0.056 0.000 0.815 432 E CB -0.109 29.615 29.700 0.040 0.000 0.755 432 E HN -0.006 nan 8.360 nan 0.000 0.451 433 V N 0.983 120.938 119.914 0.068 0.000 2.277 433 V HA -0.324 3.796 4.120 -0.000 0.000 0.253 433 V C 2.337 178.509 176.094 0.129 0.000 1.067 433 V CA 1.924 64.268 62.300 0.073 0.000 1.047 433 V CB -0.560 31.292 31.823 0.048 0.000 0.649 433 V HN 0.268 nan 8.190 nan 0.000 0.447 434 L N -0.033 121.280 121.223 0.149 0.000 2.109 434 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 434 L C 2.894 179.916 176.870 0.253 0.000 1.086 434 L CA 1.825 56.800 54.840 0.225 0.000 0.760 434 L CB -0.562 41.628 42.059 0.218 0.000 0.910 434 L HN 0.549 nan 8.230 nan 0.000 0.437 435 Q N -0.446 119.449 119.800 0.157 0.000 2.079 435 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 435 Q C 1.624 177.672 176.000 0.080 0.000 0.974 435 Q CA 1.223 57.090 55.803 0.107 0.000 0.840 435 Q CB -0.447 28.332 28.738 0.067 0.000 0.898 435 Q HN 0.480 nan 8.270 nan 0.000 0.430 436 E N 0.500 120.754 120.200 0.091 0.000 2.130 436 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 436 E C 1.554 178.208 176.600 0.090 0.000 0.998 436 E CA 1.423 57.864 56.400 0.069 0.000 0.806 436 E CB -0.329 29.412 29.700 0.068 0.000 0.738 436 E HN 0.573 nan 8.360 nan 0.000 0.459 437 W N 2.084 123.385 121.300 0.002 0.000 2.355 437 W HA -0.174 4.485 4.660 -0.000 0.000 0.309 437 W C 1.983 178.505 176.519 0.006 0.000 1.206 437 W CA 1.751 59.097 57.345 0.000 0.000 1.284 437 W CB -0.282 29.184 29.460 0.011 0.000 1.145 437 W HN 0.010 nan 8.180 nan 0.000 0.502 438 E N 0.345 120.389 120.200 -0.259 0.000 2.097 438 E HA -0.163 4.186 4.350 -0.000 0.000 0.196 438 E C 1.493 177.856 176.600 -0.396 0.000 1.000 438 E CA 1.555 57.664 56.400 -0.484 0.000 0.804 438 E CB -0.697 28.905 29.700 -0.163 0.000 0.740 438 E HN 0.182 nan 8.360 nan 0.000 0.454 439 A N 1.188 123.879 122.820 -0.216 0.000 3.065 439 A HA 0.026 4.345 4.320 -0.000 0.000 0.262 439 A C -0.147 177.331 177.584 -0.177 0.000 1.901 439 A CA 0.741 52.684 52.037 -0.156 0.000 1.475 439 A CB -0.490 18.462 19.000 -0.079 0.000 0.984 439 A HN 0.140 nan 8.150 nan 0.000 0.618 440 E N 0.000 120.046 120.200 -0.256 0.000 2.725 440 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 440 E CA 0.000 56.270 56.400 -0.217 0.000 0.976 440 E CB 0.000 29.565 29.700 -0.226 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440