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 2nt2_1_A DATA FIRST_RESID 307 DATA SEQUENCE SPTQIFEHVF LGSEWNASNL EDLQNRGVRY ILNVTREIDN FFPGVFEYHN DATA SEQUENCE IRVYDEEATD LLAYWNDTYK FISKAKKHGS KCLVHSKMGV SRSASTVIAY DATA SEQUENCE AMKEYGWNLD RAYDYVKERR TVTKPNPSFM RQLEEYQGIL LA 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 307 S HA 0.000 nan 4.470 nan 0.000 0.327 307 S C 0.000 174.647 174.600 0.079 0.000 1.055 307 S CA 0.000 58.228 58.200 0.047 0.000 1.107 307 S CB 0.000 63.225 63.200 0.041 0.000 0.593 308 P HA 0.321 nan 4.420 nan 0.000 0.269 308 P C -0.737 176.732 177.300 0.282 0.000 1.215 308 P CA 0.042 63.234 63.100 0.154 0.000 0.780 308 P CB 0.125 31.863 31.700 0.064 0.000 0.898 309 T N 2.165 116.880 114.554 0.269 0.000 2.758 309 T HA 0.204 4.554 4.350 0.000 0.000 0.285 309 T C 0.058 174.770 174.700 0.019 0.000 0.981 309 T CA -0.366 61.824 62.100 0.149 0.000 0.965 309 T CB 0.662 69.547 68.868 0.027 0.000 0.927 309 T HN 0.364 nan 8.240 nan 0.000 0.448 310 Q N 3.364 123.034 119.800 -0.217 0.000 2.286 310 Q HA 0.161 4.501 4.340 0.000 0.000 0.267 310 Q C 0.326 176.042 176.000 -0.473 0.000 1.028 310 Q CA -0.225 55.071 55.803 -0.845 0.000 0.901 310 Q CB 0.294 28.532 28.738 -0.834 0.000 1.183 310 Q HN 0.550 nan 8.270 nan 0.000 0.392 311 I N 3.680 123.960 120.570 -0.484 0.000 3.445 311 I HA 0.156 4.326 4.170 0.000 0.000 0.288 311 I C 0.295 176.033 176.117 -0.633 0.000 1.198 311 I CA 0.740 61.740 61.300 -0.500 0.000 1.417 311 I CB -0.267 37.440 38.000 -0.489 0.000 1.205 311 I HN 0.481 nan 8.210 nan 0.000 0.448 312 F N 0.541 120.459 119.950 -0.053 0.000 2.664 312 F HA 0.226 4.753 4.527 -0.001 0.000 0.329 312 F C 1.625 177.404 175.800 -0.034 0.000 1.090 312 F CA -0.869 57.147 58.000 0.026 0.000 0.978 312 F CB 1.210 40.266 39.000 0.093 0.000 1.378 312 F HN -0.173 nan 8.300 nan 0.000 0.495 313 E N 0.807 121.217 120.200 0.350 0.000 2.114 313 E HA -0.282 4.068 4.350 0.000 0.000 0.199 313 E C 1.190 177.933 176.600 0.238 0.000 1.008 313 E CA 2.446 58.989 56.400 0.238 0.000 0.810 313 E CB -0.371 29.469 29.700 0.234 0.000 0.739 313 E HN 0.653 nan 8.360 nan 0.000 0.456 314 H N -1.016 118.126 119.070 0.120 0.000 2.505 314 H HA 0.389 4.945 4.556 -0.000 0.000 0.286 314 H C -0.582 174.801 175.328 0.092 0.000 1.072 314 H CA -0.246 55.858 56.048 0.093 0.000 1.141 314 H CB -0.340 29.438 29.762 0.026 0.000 1.550 314 H HN 0.039 nan 8.280 nan 0.000 0.547 315 V N 1.584 121.371 119.914 -0.212 0.000 2.623 315 V HA 0.319 4.439 4.120 0.000 0.000 0.304 315 V C -1.110 174.845 176.094 -0.232 0.000 1.054 315 V CA -0.674 61.502 62.300 -0.206 0.000 0.882 315 V CB 1.778 33.465 31.823 -0.226 0.000 1.002 315 V HN 0.079 nan 8.190 nan 0.000 0.424 316 F N 4.199 124.135 119.950 -0.025 0.000 2.522 316 F HA 0.746 5.273 4.527 0.000 0.000 0.324 316 F C -0.308 175.497 175.800 0.009 0.000 1.077 316 F CA -0.798 57.199 58.000 -0.005 0.000 0.944 316 F CB 2.054 41.062 39.000 0.013 0.000 1.175 316 F HN 0.337 nan 8.300 nan 0.000 0.468 317 L N 2.455 123.784 121.223 0.178 0.000 2.325 317 L HA 0.911 5.251 4.340 0.000 0.000 0.281 317 L C -0.351 176.618 176.870 0.165 0.000 1.004 317 L CA 0.153 55.074 54.840 0.135 0.000 0.823 317 L CB 1.008 43.100 42.059 0.056 0.000 1.236 317 L HN 0.673 nan 8.230 nan 0.000 0.415 318 G N 2.017 110.925 108.800 0.180 0.000 2.706 318 G HA2 0.620 4.580 3.960 0.000 0.000 0.307 318 G HA3 0.620 4.580 3.960 0.000 0.000 0.307 318 G C -1.467 173.553 174.900 0.200 0.000 1.307 318 G CA 0.036 45.240 45.100 0.174 0.000 0.790 318 G HN 0.784 nan 8.290 nan 0.000 0.503 319 S N -1.528 114.282 115.700 0.183 0.000 2.786 319 S HA 0.475 4.945 4.470 0.000 0.000 0.307 319 S C 1.142 175.774 174.600 0.052 0.000 1.121 319 S CA 0.473 58.785 58.200 0.185 0.000 0.975 319 S CB 1.829 65.230 63.200 0.335 0.000 1.220 319 S HN 0.958 nan 8.310 nan 0.000 0.550 320 E N -0.014 120.112 120.200 -0.123 0.000 2.150 320 E HA -0.121 4.229 4.350 0.000 0.000 0.193 320 E C 1.060 177.462 176.600 -0.330 0.000 0.985 320 E CA 0.920 57.172 56.400 -0.247 0.000 0.814 320 E CB -0.344 29.086 29.700 -0.450 0.000 0.752 320 E HN 0.784 nan 8.360 nan 0.000 0.466 321 W N 1.443 122.738 121.300 -0.008 0.000 2.467 321 W HA 0.058 4.718 4.660 -0.000 0.000 0.275 321 W C 1.464 177.923 176.519 -0.100 0.000 1.239 321 W CA 0.382 57.678 57.345 -0.083 0.000 1.266 321 W CB -0.554 28.882 29.460 -0.041 0.000 1.112 321 W HN 0.179 nan 8.180 nan 0.000 0.576 322 N N 0.797 119.560 118.700 0.104 0.000 2.216 322 N HA -0.077 4.663 4.740 0.000 0.000 0.183 322 N C 1.903 177.364 175.510 -0.083 0.000 1.017 322 N CA 1.662 54.718 53.050 0.010 0.000 0.861 322 N CB -0.744 37.756 38.487 0.021 0.000 0.986 322 N HN -0.009 nan 8.380 nan 0.000 0.428 323 A N 0.555 123.260 122.820 -0.192 0.000 2.066 323 A HA -0.026 4.294 4.320 0.000 0.000 0.218 323 A C 2.057 179.694 177.584 0.089 0.000 1.157 323 A CA 1.298 53.221 52.037 -0.189 0.000 0.670 323 A CB -0.346 18.245 19.000 -0.682 0.000 0.804 323 A HN 0.379 nan 8.150 nan 0.000 0.453 324 S N -0.556 114.992 115.700 -0.254 0.000 2.575 324 S HA 0.057 4.527 4.470 0.000 0.000 0.215 324 S C 0.567 175.256 174.600 0.148 0.000 0.966 324 S CA -0.004 57.929 58.200 -0.446 0.000 0.911 324 S CB -0.303 62.154 63.200 -1.238 0.000 0.780 324 S HN 0.401 nan 8.310 nan 0.000 0.514 325 N N 1.999 120.756 118.700 0.095 0.000 2.918 325 N HA 0.171 4.911 4.740 0.000 0.000 0.247 325 N C 0.664 176.148 175.510 -0.042 0.000 1.117 325 N CA -0.369 52.703 53.050 0.037 0.000 1.005 325 N CB 0.567 39.053 38.487 -0.001 0.000 1.297 325 N HN 0.288 nan 8.380 nan 0.000 0.513 326 L N 2.595 123.718 121.223 -0.168 0.000 1.971 326 L HA -0.100 4.240 4.340 0.000 0.000 0.215 326 L C 1.809 178.582 176.870 -0.161 0.000 1.072 326 L CA 2.009 56.596 54.840 -0.422 0.000 0.758 326 L CB -0.602 41.003 42.059 -0.756 0.000 0.889 326 L HN 0.336 nan 8.230 nan 0.000 0.433 327 E N -0.091 120.037 120.200 -0.119 0.000 2.085 327 E HA -0.266 4.085 4.350 0.000 0.000 0.194 327 E C 1.942 178.505 176.600 -0.062 0.000 0.994 327 E CA 1.504 57.860 56.400 -0.074 0.000 0.801 327 E CB -0.449 29.218 29.700 -0.055 0.000 0.743 327 E HN 0.741 nan 8.360 nan 0.000 0.453 328 D N -0.803 119.555 120.400 -0.070 0.000 2.097 328 D HA -0.130 4.510 4.640 0.000 0.000 0.195 328 D C 1.963 178.192 176.300 -0.119 0.000 0.989 328 D CA 1.138 55.087 54.000 -0.084 0.000 0.827 328 D CB -0.047 40.704 40.800 -0.082 0.000 0.966 328 D HN 0.135 nan 8.370 nan 0.000 0.456 329 L N -0.045 121.102 121.223 -0.127 0.000 1.994 329 L HA -0.193 4.147 4.340 0.000 0.000 0.208 329 L C 2.734 179.589 176.870 -0.026 0.000 1.071 329 L CA 1.365 56.114 54.840 -0.151 0.000 0.745 329 L CB -0.629 41.286 42.059 -0.238 0.000 0.892 329 L HN 0.231 nan 8.230 nan 0.000 0.431 330 Q N 0.103 119.934 119.800 0.051 0.000 2.061 330 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 330 Q C 2.014 178.017 176.000 0.005 0.000 0.984 330 Q CA 1.846 57.682 55.803 0.056 0.000 0.846 330 Q CB 0.094 28.832 28.738 -0.000 0.000 0.902 330 Q HN 0.444 nan 8.270 nan 0.000 0.421 331 N N 0.254 118.940 118.700 -0.023 0.000 2.166 331 N HA -0.130 4.610 4.740 0.000 0.000 0.186 331 N C 1.235 176.733 175.510 -0.019 0.000 1.019 331 N CA 1.144 54.181 53.050 -0.022 0.000 0.856 331 N CB -0.135 38.335 38.487 -0.029 0.000 0.993 331 N HN 0.236 nan 8.380 nan 0.000 0.426 332 R N -0.277 120.185 120.500 -0.064 0.000 2.323 332 R HA 0.127 4.467 4.340 0.000 0.000 0.198 332 R C 0.772 177.077 176.300 0.008 0.000 0.988 332 R CA 0.524 56.577 56.100 -0.079 0.000 1.041 332 R CB 0.076 30.169 30.300 -0.345 0.000 0.926 332 R HN 0.218 nan 8.270 nan 0.000 0.476 333 G N 0.865 109.681 108.800 0.027 0.000 2.149 333 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 333 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 333 G C 0.075 175.042 174.900 0.113 0.000 1.018 333 G CA -0.073 45.073 45.100 0.077 0.000 0.728 333 G HN 0.128 nan 8.290 nan 0.000 0.508 334 V N 0.692 120.658 119.914 0.086 0.000 2.649 334 V HA 0.589 4.709 4.120 0.000 0.000 0.292 334 V C 1.268 177.506 176.094 0.239 0.000 1.055 334 V CA 0.014 62.385 62.300 0.119 0.000 1.023 334 V CB 1.478 33.276 31.823 -0.042 0.000 0.992 334 V HN 0.420 nan 8.190 nan 0.000 0.480 335 R N 2.084 122.717 120.500 0.222 0.000 2.591 335 R HA 0.199 4.539 4.340 0.000 0.000 0.288 335 R C -0.830 175.438 176.300 -0.054 0.000 0.947 335 R CA 0.046 56.240 56.100 0.155 0.000 1.085 335 R CB 0.393 30.617 30.300 -0.127 0.000 1.618 335 R HN 0.630 nan 8.270 nan 0.000 0.524 336 Y N 1.042 121.420 120.300 0.129 0.000 2.377 336 Y HA 0.596 5.146 4.550 -0.000 0.000 0.339 336 Y C 0.286 176.268 175.900 0.135 0.000 1.011 336 Y CA -0.792 57.375 58.100 0.112 0.000 1.093 336 Y CB 1.905 40.297 38.460 -0.113 0.000 1.201 336 Y HN -0.229 nan 8.280 nan 0.000 0.455 337 I N 4.576 125.345 120.570 0.332 0.000 2.468 337 I HA 0.197 4.367 4.170 0.000 0.000 0.285 337 I C -1.386 174.926 176.117 0.324 0.000 1.039 337 I CA -0.870 60.563 61.300 0.221 0.000 1.074 337 I CB 1.866 39.835 38.000 -0.052 0.000 1.228 337 I HN 0.325 nan 8.210 nan 0.000 0.436 338 L N 7.206 128.611 121.223 0.303 0.000 2.270 338 L HA 0.389 4.729 4.340 0.000 0.000 0.286 338 L C -0.116 176.734 176.870 -0.034 0.000 1.059 338 L CA 0.072 54.977 54.840 0.108 0.000 0.839 338 L CB 0.168 42.321 42.059 0.157 0.000 1.221 338 L HN 0.462 nan 8.230 nan 0.000 0.431 339 N N 4.307 122.930 118.700 -0.128 0.000 2.558 339 N HA 0.111 4.851 4.740 0.000 0.000 0.233 339 N C -0.538 174.772 175.510 -0.334 0.000 1.038 339 N CA -0.298 52.501 53.050 -0.420 0.000 0.934 339 N CB 0.903 39.261 38.487 -0.215 0.000 1.175 339 N HN 0.372 nan 8.380 nan 0.000 0.512 340 V N 2.882 122.597 119.914 -0.332 0.000 2.800 340 V HA 0.162 4.282 4.120 0.000 0.000 0.365 340 V C 0.792 176.749 176.094 -0.228 0.000 1.527 340 V CA -0.164 61.997 62.300 -0.232 0.000 1.623 340 V CB -1.297 30.445 31.823 -0.135 0.000 1.407 340 V HN 0.757 nan 8.190 nan 0.000 0.527 341 T N -2.034 112.360 114.554 -0.266 0.000 2.864 341 T HA 0.579 4.929 4.350 0.000 0.000 0.299 341 T C 0.339 174.863 174.700 -0.294 0.000 1.166 341 T CA -0.746 61.212 62.100 -0.236 0.000 1.007 341 T CB 2.920 71.675 68.868 -0.189 0.000 1.219 341 T HN 0.132 nan 8.240 nan 0.000 0.506 342 R N 0.341 120.631 120.500 -0.349 0.000 2.146 342 R HA 0.178 4.518 4.340 0.000 0.000 0.206 342 R C 2.011 178.148 176.300 -0.272 0.000 1.049 342 R CA 1.244 57.098 56.100 -0.409 0.000 1.029 342 R CB 0.003 29.836 30.300 -0.778 0.000 0.949 342 R HN 0.794 nan 8.270 nan 0.000 0.471 343 E N 0.015 120.105 120.200 -0.184 0.000 2.452 343 E HA 0.022 4.372 4.350 0.000 0.000 0.197 343 E C -0.234 176.296 176.600 -0.117 0.000 1.022 343 E CA 0.138 56.490 56.400 -0.079 0.000 0.890 343 E CB 0.283 30.015 29.700 0.053 0.000 0.918 343 E HN 0.261 nan 8.360 nan 0.000 0.496 344 I N 2.861 123.332 120.570 -0.166 0.000 2.437 344 I HA 0.138 4.308 4.170 0.000 0.000 0.298 344 I C 0.270 176.172 176.117 -0.357 0.000 0.984 344 I CA -0.691 60.480 61.300 -0.216 0.000 1.214 344 I CB 1.396 39.311 38.000 -0.141 0.000 1.365 344 I HN -0.171 nan 8.210 nan 0.000 0.469 345 D N 4.106 124.168 120.400 -0.563 0.000 2.358 345 D HA 0.109 4.749 4.640 0.000 0.000 0.244 345 D C -0.264 175.461 176.300 -0.959 0.000 1.163 345 D CA -0.099 53.480 54.000 -0.702 0.000 0.945 345 D CB 0.574 40.971 40.800 -0.671 0.000 1.152 345 D HN 0.473 nan 8.370 nan 0.000 0.451 346 N N 0.993 119.216 118.700 -0.796 0.000 2.448 346 N HA 0.042 4.782 4.740 0.000 0.000 0.250 346 N C 0.571 175.631 175.510 -0.750 0.000 1.136 346 N CA -0.359 52.107 53.050 -0.973 0.000 0.953 346 N CB 0.331 38.061 38.487 -1.262 0.000 1.251 346 N HN 0.229 nan 8.380 nan 0.000 0.502 347 F N 0.682 120.352 119.950 -0.468 0.000 2.216 347 F HA -0.053 4.474 4.527 0.000 0.000 0.300 347 F C 0.631 175.979 175.800 -0.754 0.000 1.085 347 F CA 0.885 58.429 58.000 -0.759 0.000 1.326 347 F CB -0.053 38.184 39.000 -1.270 0.000 1.027 347 F HN 0.369 nan 8.300 nan 0.000 0.497 348 F N -0.061 120.154 119.950 0.442 0.000 2.542 348 F HA 0.377 4.904 4.527 0.000 0.000 0.323 348 F C -2.663 173.418 175.800 0.469 0.000 1.411 348 F CA -2.567 55.700 58.000 0.445 0.000 1.124 348 F CB -0.185 39.168 39.000 0.589 0.000 1.331 348 F HN -0.320 nan 8.300 nan 0.000 0.560 349 P HA 0.259 nan 4.420 nan 0.000 0.271 349 P C 0.969 178.401 177.300 0.220 0.000 1.226 349 P CA 0.800 64.085 63.100 0.309 0.000 0.765 349 P CB 1.167 32.922 31.700 0.092 0.000 0.835 350 G N 1.454 110.364 108.800 0.183 0.000 2.218 350 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 350 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 350 G C 0.629 175.521 174.900 -0.013 0.000 0.994 350 G CA 0.212 45.356 45.100 0.074 0.000 0.637 350 G HN 0.396 nan 8.290 nan 0.000 0.505 351 V N -0.547 119.348 119.914 -0.031 0.000 2.806 351 V HA 0.518 4.638 4.120 0.000 0.000 0.239 351 V C 0.725 176.435 176.094 -0.640 0.000 1.113 351 V CA 1.225 63.279 62.300 -0.409 0.000 1.137 351 V CB -0.079 31.389 31.823 -0.591 0.000 0.865 351 V HN 0.221 nan 8.190 nan 0.000 0.482 352 F N -0.435 119.530 119.950 0.025 0.000 2.546 352 F HA 0.509 5.036 4.527 0.000 0.000 0.320 352 F C 0.259 175.926 175.800 -0.221 0.000 1.076 352 F CA -0.907 56.980 58.000 -0.188 0.000 0.928 352 F CB 1.243 40.039 39.000 -0.340 0.000 1.189 352 F HN -0.189 nan 8.300 nan 0.000 0.465 353 E N 1.818 121.997 120.200 -0.034 0.000 2.257 353 E HA 0.136 4.486 4.350 0.000 0.000 0.278 353 E C -1.478 175.231 176.600 0.182 0.000 1.049 353 E CA -0.047 56.417 56.400 0.106 0.000 0.876 353 E CB 0.688 30.440 29.700 0.087 0.000 1.035 353 E HN 0.498 nan 8.360 nan 0.000 0.419 354 Y N 1.334 121.810 120.300 0.295 0.000 2.420 354 Y HA 0.286 4.836 4.550 0.000 0.000 0.334 354 Y C -0.025 175.798 175.900 -0.128 0.000 1.094 354 Y CA -0.652 57.526 58.100 0.130 0.000 1.126 354 Y CB 1.566 40.054 38.460 0.047 0.000 1.217 354 Y HN 0.545 nan 8.280 nan 0.000 0.462 355 H N 2.075 120.897 119.070 -0.413 0.000 2.782 355 H HA 0.452 5.008 4.556 0.000 0.000 0.347 355 H C -1.336 173.792 175.328 -0.333 0.000 1.038 355 H CA -0.734 54.953 56.048 -0.602 0.000 1.255 355 H CB 0.880 29.803 29.762 -1.398 0.000 1.623 355 H HN 0.660 nan 8.280 nan 0.000 0.525 356 N N 5.289 123.718 118.700 -0.451 0.000 2.342 356 N HA 0.255 4.996 4.740 0.000 0.000 0.293 356 N C -1.010 174.329 175.510 -0.285 0.000 1.026 356 N CA -0.618 52.255 53.050 -0.296 0.000 0.857 356 N CB 2.065 40.385 38.487 -0.279 0.000 1.256 356 N HN 0.397 nan 8.380 nan 0.000 0.484 357 I N 2.822 123.231 120.570 -0.268 0.000 2.503 357 I HA 0.197 4.367 4.170 0.000 0.000 0.277 357 I C 0.438 176.285 176.117 -0.450 0.000 1.078 357 I CA -0.428 60.636 61.300 -0.393 0.000 1.184 357 I CB 0.098 37.853 38.000 -0.407 0.000 1.353 357 I HN 0.247 nan 8.210 nan 0.000 0.490 358 R N 3.821 124.084 120.500 -0.395 0.000 3.268 358 R HA 0.433 4.773 4.340 0.000 0.000 0.217 358 R C -0.475 175.593 176.300 -0.387 0.000 1.568 358 R CA -0.144 55.747 56.100 -0.347 0.000 1.322 358 R CB 0.612 30.756 30.300 -0.259 0.000 1.280 358 R HN 0.232 nan 8.270 nan 0.000 0.667 359 V N 2.512 122.174 119.914 -0.421 0.000 2.925 359 V HA 0.375 4.495 4.120 0.000 0.000 0.311 359 V C -1.002 174.922 176.094 -0.284 0.000 1.104 359 V CA -0.969 61.130 62.300 -0.335 0.000 0.954 359 V CB 2.428 34.056 31.823 -0.326 0.000 1.022 359 V HN 0.429 nan 8.190 nan 0.000 0.427 360 Y N 1.155 121.458 120.300 0.005 0.000 2.403 360 Y HA 0.353 4.903 4.550 -0.000 0.000 0.323 360 Y C 0.591 176.549 175.900 0.097 0.000 1.226 360 Y CA -0.453 57.664 58.100 0.027 0.000 1.235 360 Y CB 0.900 39.366 38.460 0.009 0.000 1.248 360 Y HN 0.581 nan 8.280 nan 0.000 0.489 361 D N 2.469 123.023 120.400 0.256 0.000 2.600 361 D HA 0.099 4.739 4.640 0.000 0.000 0.226 361 D C -1.064 175.223 176.300 -0.022 0.000 1.119 361 D CA 0.078 54.166 54.000 0.146 0.000 1.051 361 D CB -0.617 40.257 40.800 0.123 0.000 1.106 361 D HN 0.606 nan 8.370 nan 0.000 0.491 362 E N -0.199 119.968 120.200 -0.055 0.000 2.408 362 E HA 0.169 4.519 4.350 0.000 0.000 0.275 362 E C 0.652 177.162 176.600 -0.149 0.000 0.935 362 E CA -0.913 55.428 56.400 -0.098 0.000 0.775 362 E CB 0.985 30.681 29.700 -0.006 0.000 1.277 362 E HN 0.036 nan 8.360 nan 0.000 0.455 363 E N 1.283 121.406 120.200 -0.129 0.000 2.209 363 E HA -0.265 4.085 4.350 0.000 0.000 0.196 363 E C 1.204 177.812 176.600 0.013 0.000 0.993 363 E CA 1.657 58.005 56.400 -0.085 0.000 0.819 363 E CB -0.063 29.605 29.700 -0.054 0.000 0.745 363 E HN 0.579 nan 8.360 nan 0.000 0.477 364 A N 0.744 123.584 122.820 0.034 0.000 2.208 364 A HA 0.055 4.375 4.320 0.000 0.000 0.209 364 A C 1.117 178.771 177.584 0.116 0.000 1.161 364 A CA 0.447 52.523 52.037 0.065 0.000 0.782 364 A CB -0.169 18.862 19.000 0.051 0.000 0.816 364 A HN 0.178 nan 8.150 nan 0.000 0.477 365 T N 1.512 116.172 114.554 0.178 0.000 2.814 365 T HA 0.234 4.584 4.350 0.000 0.000 0.297 365 T C -0.471 174.386 174.700 0.263 0.000 0.956 365 T CA 0.083 62.339 62.100 0.259 0.000 1.123 365 T CB 0.791 69.909 68.868 0.417 0.000 0.902 365 T HN 0.288 nan 8.240 nan 0.000 0.528 366 D N 3.936 124.421 120.400 0.142 0.000 2.499 366 D HA 0.183 4.823 4.640 0.000 0.000 0.225 366 D C 0.947 177.204 176.300 -0.071 0.000 1.124 366 D CA -0.352 53.666 54.000 0.030 0.000 0.938 366 D CB 0.062 40.854 40.800 -0.013 0.000 1.014 366 D HN 0.409 nan 8.370 nan 0.000 0.517 367 L N 2.773 123.799 121.223 -0.328 0.000 2.179 367 L HA -0.096 4.244 4.340 0.000 0.000 0.208 367 L C 1.980 178.027 176.870 -1.373 0.000 1.096 367 L CA 0.147 54.526 54.840 -0.769 0.000 0.779 367 L CB -0.131 41.177 42.059 -1.251 0.000 0.922 367 L HN 0.400 nan 8.230 nan 0.000 0.443 368 L N 0.786 121.293 121.223 -1.193 0.000 2.021 368 L HA -0.262 4.078 4.340 0.000 0.000 0.215 368 L C 2.600 179.030 176.870 -0.734 0.000 1.074 368 L CA 2.304 56.490 54.840 -1.091 0.000 0.760 368 L CB -1.011 40.872 42.059 -0.294 0.000 0.889 368 L HN 0.215 nan 8.230 nan 0.000 0.433 369 A N -2.284 120.241 122.820 -0.490 0.000 2.131 369 A HA -0.214 4.106 4.320 0.000 0.000 0.220 369 A C 1.647 178.929 177.584 -0.504 0.000 1.158 369 A CA 1.744 53.512 52.037 -0.448 0.000 0.665 369 A CB -0.852 17.844 19.000 -0.506 0.000 0.795 369 A HN 0.649 nan 8.150 nan 0.000 0.460 370 Y N -3.325 116.733 120.300 -0.404 0.000 2.467 370 Y HA 0.124 4.674 4.550 0.000 0.000 0.250 370 Y C 1.421 177.274 175.900 -0.078 0.000 1.155 370 Y CA -0.833 57.137 58.100 -0.217 0.000 1.249 370 Y CB -0.226 38.103 38.460 -0.218 0.000 1.146 370 Y HN 0.496 nan 8.280 nan 0.000 0.524 371 W N 0.092 121.402 121.300 0.016 0.000 2.519 371 W HA -0.075 4.586 4.660 0.002 0.000 0.266 371 W C 2.193 178.768 176.519 0.094 0.000 1.253 371 W CA 0.493 57.816 57.345 -0.036 0.000 1.274 371 W CB -0.107 29.160 29.460 -0.323 0.000 1.114 371 W HN 0.062 nan 8.180 nan 0.000 0.596 372 N N 1.028 119.899 118.700 0.286 0.000 2.354 372 N HA -0.141 4.599 4.740 0.000 0.000 0.179 372 N C 0.895 176.557 175.510 0.253 0.000 1.021 372 N CA 1.339 54.550 53.050 0.267 0.000 0.887 372 N CB -0.130 38.455 38.487 0.162 0.000 0.974 372 N HN 0.024 nan 8.380 nan 0.000 0.437 373 D N 0.197 120.711 120.400 0.189 0.000 2.097 373 D HA -0.131 4.509 4.640 0.000 0.000 0.195 373 D C 2.072 178.406 176.300 0.055 0.000 0.989 373 D CA 1.984 56.063 54.000 0.132 0.000 0.827 373 D CB -0.640 40.279 40.800 0.199 0.000 0.966 373 D HN 0.496 nan 8.370 nan 0.000 0.456 374 T N -1.580 113.065 114.554 0.152 0.000 2.746 374 T HA -0.241 4.109 4.350 0.000 0.000 0.267 374 T C 2.083 176.874 174.700 0.151 0.000 1.039 374 T CA 1.035 63.214 62.100 0.130 0.000 1.142 374 T CB -0.972 68.028 68.868 0.221 0.000 0.866 374 T HN 0.160 nan 8.240 nan 0.000 0.444 375 Y N 2.439 122.835 120.300 0.160 0.000 2.114 375 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 375 Y C 2.646 178.608 175.900 0.103 0.000 1.165 375 Y CA 1.933 60.160 58.100 0.212 0.000 1.148 375 Y CB -0.315 38.279 38.460 0.223 0.000 0.972 375 Y HN 0.036 nan 8.280 nan 0.000 0.504 376 K N -0.466 120.017 120.400 0.137 0.000 2.044 376 K HA -0.252 4.068 4.320 0.000 0.000 0.210 376 K C 2.198 178.741 176.600 -0.096 0.000 1.049 376 K CA 2.038 58.338 56.287 0.022 0.000 0.927 376 K CB -0.850 31.703 32.500 0.087 0.000 0.713 376 K HN 0.404 nan 8.250 nan 0.000 0.443 377 F N 1.606 121.405 119.950 -0.252 0.000 2.084 377 F HA -0.128 4.399 4.527 0.000 0.000 0.296 377 F C 2.112 177.723 175.800 -0.315 0.000 1.111 377 F CA 1.295 59.130 58.000 -0.275 0.000 1.224 377 F CB -0.257 38.538 39.000 -0.342 0.000 0.991 377 F HN -0.047 nan 8.300 nan 0.000 0.471 378 I N -0.521 119.873 120.570 -0.294 0.000 2.286 378 I HA -0.309 3.861 4.170 0.000 0.000 0.248 378 I C 2.702 178.536 176.117 -0.471 0.000 1.115 378 I CA 1.478 62.498 61.300 -0.468 0.000 1.392 378 I CB -0.796 36.769 38.000 -0.724 0.000 1.065 378 I HN 0.270 nan 8.210 nan 0.000 0.418 379 S N 1.155 116.567 115.700 -0.481 0.000 2.382 379 S HA -0.277 4.193 4.470 0.000 0.000 0.228 379 S C 2.157 176.488 174.600 -0.448 0.000 1.027 379 S CA 1.692 59.626 58.200 -0.444 0.000 0.991 379 S CB -0.277 62.578 63.200 -0.576 0.000 0.823 379 S HN 0.414 nan 8.310 nan 0.000 0.469 380 K N 0.823 120.918 120.400 -0.509 0.000 2.063 380 K HA -0.060 4.260 4.320 0.000 0.000 0.208 380 K C 2.268 178.357 176.600 -0.851 0.000 1.048 380 K CA 1.258 57.181 56.287 -0.607 0.000 0.928 380 K CB -0.719 31.454 32.500 -0.545 0.000 0.713 380 K HN 0.452 nan 8.250 nan 0.000 0.442 381 A N 2.426 124.599 122.820 -1.078 0.000 1.851 381 A HA -0.258 4.062 4.320 0.000 0.000 0.216 381 A C 2.079 179.371 177.584 -0.486 0.000 1.195 381 A CA 2.178 53.486 52.037 -1.214 0.000 0.622 381 A CB -0.823 17.682 19.000 -0.826 0.000 0.831 381 A HN 0.535 nan 8.150 nan 0.000 0.444 382 K N 0.124 120.320 120.400 -0.341 0.000 2.089 382 K HA -0.283 4.037 4.320 0.000 0.000 0.210 382 K C 2.071 178.509 176.600 -0.270 0.000 1.048 382 K CA 2.148 58.248 56.287 -0.313 0.000 0.926 382 K CB -0.332 31.826 32.500 -0.569 0.000 0.714 382 K HN 0.444 nan 8.250 nan 0.000 0.448 383 K N -0.010 120.173 120.400 -0.362 0.000 2.044 383 K HA -0.178 4.142 4.320 0.000 0.000 0.210 383 K C 1.372 177.827 176.600 -0.242 0.000 1.049 383 K CA 1.693 57.767 56.287 -0.354 0.000 0.927 383 K CB -0.118 32.069 32.500 -0.522 0.000 0.713 383 K HN 0.375 nan 8.250 nan 0.000 0.443 384 H N -0.715 118.309 119.070 -0.077 0.000 2.592 384 H HA 0.153 4.709 4.556 0.000 0.000 0.291 384 H C 0.620 175.972 175.328 0.041 0.000 1.052 384 H CA 0.602 56.661 56.048 0.019 0.000 1.175 384 H CB 0.011 29.848 29.762 0.125 0.000 1.378 384 H HN 0.551 nan 8.280 nan 0.000 0.576 385 G N 0.975 109.822 108.800 0.078 0.000 2.273 385 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 385 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 385 G C 0.354 175.327 174.900 0.122 0.000 1.047 385 G CA 0.850 45.992 45.100 0.070 0.000 0.869 385 G HN 0.533 nan 8.290 nan 0.000 0.502 386 S N -1.190 114.605 115.700 0.158 0.000 2.841 386 S HA 0.853 5.323 4.470 0.000 0.000 0.318 386 S C -0.062 174.674 174.600 0.227 0.000 1.127 386 S CA -0.618 57.727 58.200 0.241 0.000 0.883 386 S CB 1.178 64.646 63.200 0.448 0.000 1.271 386 S HN 0.424 nan 8.310 nan 0.000 0.567 387 K N 0.261 120.831 120.400 0.284 0.000 2.328 387 K HA 0.623 4.943 4.320 0.000 0.000 0.246 387 K C -1.419 175.351 176.600 0.284 0.000 0.955 387 K CA -0.674 55.782 56.287 0.282 0.000 0.817 387 K CB 1.754 34.454 32.500 0.334 0.000 1.208 387 K HN 0.535 nan 8.250 nan 0.000 0.432 388 C N 2.766 122.199 119.300 0.221 0.000 2.441 388 C HA 0.504 4.964 4.460 0.000 0.000 0.318 388 C C -1.023 174.097 174.990 0.217 0.000 1.222 388 C CA -0.852 58.279 59.018 0.187 0.000 1.474 388 C CB 0.319 28.082 27.740 0.039 0.000 2.125 388 C HN 0.800 nan 8.230 nan 0.000 0.479 389 L N 7.601 128.944 121.223 0.199 0.000 2.255 389 L HA 0.619 4.959 4.340 0.000 0.000 0.289 389 L C -0.483 176.523 176.870 0.227 0.000 1.046 389 L CA 0.255 55.217 54.840 0.203 0.000 0.816 389 L CB 1.069 43.186 42.059 0.097 0.000 1.197 389 L HN 0.561 nan 8.230 nan 0.000 0.427 390 V N 5.902 125.930 119.914 0.190 0.000 2.385 390 V HA 0.431 4.551 4.120 0.000 0.000 0.269 390 V C -0.201 176.009 176.094 0.193 0.000 1.043 390 V CA -0.400 61.989 62.300 0.148 0.000 0.906 390 V CB 0.153 32.025 31.823 0.082 0.000 0.995 390 V HN 1.006 nan 8.190 nan 0.000 0.467 391 H N 2.211 121.326 119.070 0.075 0.000 2.928 391 H HA 0.886 5.442 4.556 -0.000 0.000 0.371 391 H C -0.114 175.239 175.328 0.041 0.000 1.186 391 H CA -0.174 55.914 56.048 0.066 0.000 1.134 391 H CB 1.990 31.793 29.762 0.068 0.000 1.824 391 H HN 0.552 nan 8.280 nan 0.000 0.554 392 S N 1.373 117.117 115.700 0.073 0.000 3.379 392 S HA 0.250 4.720 4.470 0.000 0.000 0.273 392 S C 0.997 175.643 174.600 0.078 0.000 1.027 392 S CA -0.334 57.869 58.200 0.005 0.000 1.098 392 S CB 0.910 64.143 63.200 0.054 0.000 1.317 392 S HN 0.781 nan 8.310 nan 0.000 0.715 393 K N -0.339 120.079 120.400 0.031 0.000 2.044 393 K HA 0.177 4.497 4.320 0.000 0.000 0.204 393 K C 1.760 178.368 176.600 0.015 0.000 1.045 393 K CA 1.153 57.413 56.287 -0.045 0.000 0.951 393 K CB -0.229 32.258 32.500 -0.022 0.000 0.738 393 K HN 0.471 nan 8.250 nan 0.000 0.443 394 M N -0.559 119.123 119.600 0.136 0.000 2.516 394 M HA 0.274 4.754 4.480 0.000 0.000 0.259 394 M C 0.969 177.391 176.300 0.203 0.000 1.146 394 M CA 1.031 56.469 55.300 0.230 0.000 1.122 394 M CB 0.170 32.896 32.600 0.209 0.000 1.341 394 M HN 0.483 nan 8.290 nan 0.000 0.478 395 G N 0.715 109.615 108.800 0.166 0.000 2.182 395 G HA2 -0.162 3.798 3.960 0.000 0.000 0.248 395 G HA3 -0.162 3.798 3.960 0.000 0.000 0.248 395 G C 0.631 175.613 174.900 0.136 0.000 1.042 395 G CA 0.309 45.502 45.100 0.154 0.000 0.775 395 G HN 0.341 nan 8.290 nan 0.000 0.501 396 V N -1.134 118.866 119.914 0.144 0.000 3.250 396 V HA 0.295 4.415 4.120 0.000 0.000 0.240 396 V C 1.966 178.163 176.094 0.171 0.000 1.275 396 V CA 2.179 64.561 62.300 0.137 0.000 1.206 396 V CB 1.049 32.950 31.823 0.130 0.000 0.976 396 V HN 0.540 nan 8.190 nan 0.000 0.467 397 S N -0.708 115.118 115.700 0.209 0.000 3.334 397 S HA 0.142 4.612 4.470 0.000 0.000 0.224 397 S C 1.917 176.764 174.600 0.411 0.000 0.959 397 S CA 0.153 58.543 58.200 0.316 0.000 0.815 397 S CB 0.068 63.429 63.200 0.269 0.000 0.861 397 S HN 0.341 nan 8.310 nan 0.000 0.596 398 R N 1.403 122.129 120.500 0.376 0.000 2.073 398 R HA -0.039 4.301 4.340 0.000 0.000 0.234 398 R C 2.657 179.034 176.300 0.127 0.000 1.134 398 R CA 1.972 58.220 56.100 0.247 0.000 0.952 398 R CB -0.447 29.961 30.300 0.179 0.000 0.850 398 R HN 0.603 nan 8.270 nan 0.000 0.433 399 S N 0.696 116.467 115.700 0.117 0.000 2.357 399 S HA -0.040 4.430 4.470 0.000 0.000 0.221 399 S C 2.285 176.942 174.600 0.094 0.000 1.031 399 S CA 0.784 59.037 58.200 0.088 0.000 0.982 399 S CB -0.306 62.950 63.200 0.093 0.000 0.853 399 S HN 0.357 nan 8.310 nan 0.000 0.458 400 A N 2.284 125.174 122.820 0.117 0.000 1.877 400 A HA -0.048 4.272 4.320 0.000 0.000 0.216 400 A C 2.463 180.098 177.584 0.085 0.000 1.186 400 A CA 2.059 54.156 52.037 0.100 0.000 0.620 400 A CB -1.369 17.701 19.000 0.115 0.000 0.822 400 A HN 0.563 nan 8.150 nan 0.000 0.443 401 S N -0.210 115.561 115.700 0.118 0.000 2.359 401 S HA -0.170 4.300 4.470 0.000 0.000 0.224 401 S C 2.025 176.452 174.600 -0.288 0.000 1.035 401 S CA 1.894 60.112 58.200 0.030 0.000 1.018 401 S CB -0.864 62.443 63.200 0.179 0.000 0.876 401 S HN 0.686 nan 8.310 nan 0.000 0.448 402 T N 2.287 116.771 114.554 -0.116 0.000 2.684 402 T HA -0.081 4.269 4.350 0.000 0.000 0.267 402 T C 1.946 176.563 174.700 -0.139 0.000 1.036 402 T CA 1.365 63.377 62.100 -0.146 0.000 1.148 402 T CB -0.526 68.432 68.868 0.151 0.000 0.863 402 T HN 0.193 nan 8.240 nan 0.000 0.436 403 V N 1.048 120.954 119.914 -0.014 0.000 2.343 403 V HA -0.131 3.989 4.120 0.000 0.000 0.247 403 V C 2.337 178.502 176.094 0.118 0.000 1.051 403 V CA 1.411 63.758 62.300 0.079 0.000 1.036 403 V CB -0.580 31.287 31.823 0.073 0.000 0.654 403 V HN 0.461 nan 8.190 nan 0.000 0.451 404 I N 0.412 121.003 120.570 0.034 0.000 2.226 404 I HA -0.229 3.941 4.170 0.000 0.000 0.245 404 I C 2.627 178.754 176.117 0.016 0.000 1.100 404 I CA 1.547 62.903 61.300 0.093 0.000 1.374 404 I CB -0.580 37.490 38.000 0.117 0.000 1.057 404 I HN 0.258 nan 8.210 nan 0.000 0.413 405 A N 0.023 122.674 122.820 -0.282 0.000 1.902 405 A HA -0.294 4.026 4.320 0.000 0.000 0.217 405 A C 2.327 179.903 177.584 -0.014 0.000 1.181 405 A CA 1.740 53.540 52.037 -0.395 0.000 0.623 405 A CB -1.113 16.887 19.000 -1.666 0.000 0.818 405 A HN 0.545 nan 8.150 nan 0.000 0.443 406 Y N 0.723 120.964 120.300 -0.098 0.000 2.181 406 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 406 Y C 2.600 178.468 175.900 -0.053 0.000 1.146 406 Y CA 1.326 59.445 58.100 0.031 0.000 1.164 406 Y CB -0.568 37.914 38.460 0.036 0.000 0.982 406 Y HN 0.303 nan 8.280 nan 0.000 0.515 407 A N 0.383 123.179 122.820 -0.041 0.000 1.902 407 A HA -0.215 4.105 4.320 0.000 0.000 0.217 407 A C 2.315 179.731 177.584 -0.280 0.000 1.181 407 A CA 2.021 53.926 52.037 -0.219 0.000 0.623 407 A CB -0.817 18.377 19.000 0.322 0.000 0.818 407 A HN 0.607 nan 8.150 nan 0.000 0.443 408 M N -0.938 118.647 119.600 -0.025 0.000 2.065 408 M HA -0.200 4.280 4.480 0.000 0.000 0.259 408 M C 2.311 178.506 176.300 -0.175 0.000 1.069 408 M CA 2.312 57.614 55.300 0.003 0.000 1.110 408 M CB -0.322 32.320 32.600 0.071 0.000 1.328 408 M HN 0.454 nan 8.290 nan 0.000 0.405 409 K N 0.173 120.447 120.400 -0.209 0.000 2.002 409 K HA -0.239 4.081 4.320 0.000 0.000 0.209 409 K C 1.948 178.283 176.600 -0.442 0.000 1.048 409 K CA 1.883 57.979 56.287 -0.319 0.000 0.930 409 K CB -0.051 32.298 32.500 -0.251 0.000 0.714 409 K HN 0.080 nan 8.250 nan 0.000 0.438 410 E N -0.206 119.583 120.200 -0.685 0.000 2.028 410 E HA -0.164 4.186 4.350 0.000 0.000 0.191 410 E C 1.199 177.250 176.600 -0.915 0.000 0.988 410 E CA 1.747 57.581 56.400 -0.944 0.000 0.799 410 E CB -0.141 28.462 29.700 -1.828 0.000 0.755 410 E HN 0.544 nan 8.360 nan 0.000 0.447 411 Y N -1.324 118.553 120.300 -0.705 0.000 2.458 411 Y HA 0.345 4.897 4.550 0.002 0.000 0.256 411 Y C 1.195 176.853 175.900 -0.404 0.000 1.159 411 Y CA -0.159 57.511 58.100 -0.717 0.000 1.261 411 Y CB 0.920 38.556 38.460 -1.373 0.000 1.119 411 Y HN 0.200 nan 8.280 nan 0.000 0.524 412 G N -0.031 108.650 108.800 -0.198 0.000 2.246 412 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 412 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 412 G C -0.430 174.586 174.900 0.192 0.000 1.055 412 G CA -0.370 44.713 45.100 -0.029 0.000 0.851 412 G HN 0.234 nan 8.290 nan 0.000 0.500 413 W N 0.341 121.628 121.300 -0.022 0.000 2.261 413 W HA 0.518 5.179 4.660 0.001 0.000 0.323 413 W C 0.631 177.153 176.519 0.005 0.000 1.243 413 W CA -1.598 55.750 57.345 0.006 0.000 1.210 413 W CB 0.201 29.685 29.460 0.041 0.000 1.149 413 W HN 0.108 nan 8.180 nan 0.000 0.562 414 N N 1.636 120.451 118.700 0.190 0.000 2.344 414 N HA -0.074 4.666 4.740 0.000 0.000 0.236 414 N C 1.107 176.705 175.510 0.147 0.000 1.279 414 N CA -0.260 52.857 53.050 0.111 0.000 0.882 414 N CB 0.294 38.811 38.487 0.050 0.000 1.110 414 N HN 0.360 nan 8.380 nan 0.000 0.436 415 L N 1.438 122.732 121.223 0.118 0.000 1.994 415 L HA -0.120 4.220 4.340 0.000 0.000 0.208 415 L C 1.207 178.177 176.870 0.167 0.000 1.071 415 L CA 1.942 56.870 54.840 0.146 0.000 0.745 415 L CB -0.784 41.339 42.059 0.107 0.000 0.892 415 L HN 0.480 nan 8.230 nan 0.000 0.431 416 D N -0.631 119.837 120.400 0.113 0.000 2.144 416 D HA -0.183 4.457 4.640 0.000 0.000 0.199 416 D C 2.265 178.652 176.300 0.144 0.000 0.984 416 D CA 1.148 55.225 54.000 0.129 0.000 0.834 416 D CB -0.072 40.768 40.800 0.067 0.000 0.955 416 D HN 0.228 nan 8.370 nan 0.000 0.465 417 R N 0.291 120.835 120.500 0.074 0.000 2.143 417 R HA -0.236 4.104 4.340 0.000 0.000 0.239 417 R C 2.123 178.466 176.300 0.072 0.000 1.126 417 R CA 2.139 58.224 56.100 -0.026 0.000 0.927 417 R CB -0.442 29.801 30.300 -0.096 0.000 0.860 417 R HN 0.201 nan 8.270 nan 0.000 0.433 418 A N -1.008 121.976 122.820 0.273 0.000 1.872 418 A HA -0.174 4.146 4.320 0.000 0.000 0.214 418 A C 2.056 179.874 177.584 0.390 0.000 1.187 418 A CA 1.323 53.654 52.037 0.490 0.000 0.614 418 A CB -0.884 18.424 19.000 0.514 0.000 0.826 418 A HN 0.588 nan 8.150 nan 0.000 0.442 419 Y N 1.302 121.718 120.300 0.192 0.000 2.128 419 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 419 Y C 1.900 177.872 175.900 0.120 0.000 1.154 419 Y CA 2.257 60.442 58.100 0.141 0.000 1.149 419 Y CB -0.261 38.262 38.460 0.104 0.000 0.976 419 Y HN 0.352 nan 8.280 nan 0.000 0.505 420 D N -0.904 119.621 120.400 0.208 0.000 2.123 420 D HA -0.246 4.394 4.640 0.000 0.000 0.196 420 D C 1.916 178.229 176.300 0.022 0.000 0.992 420 D CA 1.739 55.788 54.000 0.082 0.000 0.833 420 D CB -0.794 40.065 40.800 0.098 0.000 0.954 420 D HN 0.531 nan 8.370 nan 0.000 0.455 421 Y N 1.153 121.438 120.300 -0.025 0.000 2.145 421 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 421 Y C 2.191 178.066 175.900 -0.042 0.000 1.145 421 Y CA 1.296 59.387 58.100 -0.015 0.000 1.148 421 Y CB -0.285 38.245 38.460 0.117 0.000 0.981 421 Y HN -0.178 nan 8.280 nan 0.000 0.507 422 V N 0.495 120.442 119.914 0.055 0.000 2.453 422 V HA -0.222 3.898 4.120 0.000 0.000 0.247 422 V C 2.254 178.214 176.094 -0.223 0.000 1.048 422 V CA 2.083 64.324 62.300 -0.097 0.000 1.049 422 V CB -0.655 31.166 31.823 -0.004 0.000 0.672 422 V HN 0.252 nan 8.190 nan 0.000 0.457 423 K N 0.722 120.936 120.400 -0.311 0.000 2.097 423 K HA -0.174 4.147 4.320 0.000 0.000 0.205 423 K C 2.066 178.542 176.600 -0.206 0.000 1.050 423 K CA 1.583 57.669 56.287 -0.336 0.000 0.938 423 K CB -0.300 31.907 32.500 -0.488 0.000 0.718 423 K HN 0.482 nan 8.250 nan 0.000 0.442 424 E N -0.071 120.011 120.200 -0.197 0.000 2.058 424 E HA -0.198 4.152 4.350 0.000 0.000 0.194 424 E C 2.034 178.527 176.600 -0.178 0.000 0.997 424 E CA 1.377 57.676 56.400 -0.169 0.000 0.801 424 E CB 0.084 29.674 29.700 -0.184 0.000 0.746 424 E HN 0.271 nan 8.360 nan 0.000 0.450 425 R N -0.264 120.093 120.500 -0.238 0.000 2.080 425 R HA 0.048 4.388 4.340 0.000 0.000 0.222 425 R C 1.289 177.509 176.300 -0.133 0.000 1.107 425 R CA 0.546 56.525 56.100 -0.203 0.000 0.980 425 R CB 0.109 30.236 30.300 -0.287 0.000 0.879 425 R HN -0.169 nan 8.270 nan 0.000 0.439 426 R N 1.403 121.824 120.500 -0.132 0.000 2.423 426 R HA 0.059 4.399 4.340 0.000 0.000 0.293 426 R C 0.568 176.824 176.300 -0.074 0.000 1.196 426 R CA 0.007 56.062 56.100 -0.076 0.000 1.262 426 R CB 0.543 30.812 30.300 -0.052 0.000 1.116 426 R HN 0.171 nan 8.270 nan 0.000 0.566 427 T N -1.071 113.449 114.554 -0.057 0.000 2.849 427 T HA -0.151 4.199 4.350 0.000 0.000 0.270 427 T C 1.564 176.253 174.700 -0.019 0.000 1.066 427 T CA 1.570 63.642 62.100 -0.046 0.000 1.130 427 T CB -0.267 68.583 68.868 -0.030 0.000 0.864 427 T HN 0.321 nan 8.240 nan 0.000 0.481 428 V N 0.695 120.609 119.914 0.001 0.000 3.461 428 V HA 0.142 4.262 4.120 0.000 0.000 0.267 428 V C 1.321 177.440 176.094 0.041 0.000 1.186 428 V CA 0.233 62.550 62.300 0.029 0.000 1.154 428 V CB -2.125 29.726 31.823 0.046 0.000 0.802 428 V HN 0.681 nan 8.190 nan 0.000 0.474 429 T N 0.504 115.065 114.554 0.011 0.000 2.866 429 T HA 0.198 4.548 4.350 0.000 0.000 0.293 429 T C -0.094 174.653 174.700 0.078 0.000 1.005 429 T CA 0.210 62.324 62.100 0.023 0.000 1.162 429 T CB 0.398 69.226 68.868 -0.067 0.000 0.968 429 T HN 0.739 nan 8.240 nan 0.000 0.530 430 K N 3.579 124.068 120.400 0.148 0.000 2.865 430 K HA 0.324 4.644 4.320 0.000 0.000 0.259 430 K C -3.176 173.553 176.600 0.215 0.000 1.236 430 K CA -1.352 55.053 56.287 0.197 0.000 1.024 430 K CB 1.048 33.631 32.500 0.138 0.000 1.344 430 K HN 0.324 nan 8.250 nan 0.000 0.558 431 P HA -0.039 nan 4.420 nan 0.000 0.266 431 P C -0.834 176.592 177.300 0.210 0.000 1.195 431 P CA -0.110 63.187 63.100 0.328 0.000 0.768 431 P CB 0.404 32.331 31.700 0.379 0.000 0.838 432 N N 4.157 122.919 118.700 0.102 0.000 2.453 432 N HA 0.058 4.798 4.740 0.000 0.000 0.253 432 N C -1.940 173.550 175.510 -0.034 0.000 1.252 432 N CA -1.437 51.554 53.050 -0.098 0.000 0.917 432 N CB -0.615 37.645 38.487 -0.379 0.000 1.117 432 N HN 0.150 nan 8.380 nan 0.000 0.442 433 P HA -0.190 nan 4.420 nan 0.000 0.216 433 P C 1.295 178.623 177.300 0.046 0.000 1.150 433 P CA 1.489 64.599 63.100 0.016 0.000 0.843 433 P CB 0.061 31.759 31.700 -0.004 0.000 0.787 434 S N -1.860 113.843 115.700 0.004 0.000 2.402 434 S HA -0.096 4.374 4.470 0.000 0.000 0.229 434 S C 1.818 176.595 174.600 0.295 0.000 1.021 434 S CA 0.871 59.123 58.200 0.088 0.000 0.974 434 S CB -1.073 62.143 63.200 0.026 0.000 0.800 434 S HN 0.063 nan 8.310 nan 0.000 0.484 435 F N 0.857 120.880 119.950 0.121 0.000 2.234 435 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 435 F C 2.579 178.493 175.800 0.191 0.000 1.087 435 F CA 0.466 58.578 58.000 0.187 0.000 1.340 435 F CB -0.187 38.940 39.000 0.211 0.000 1.031 435 F HN 0.254 nan 8.300 nan 0.000 0.500 436 M N -0.191 119.595 119.600 0.311 0.000 2.086 436 M HA -0.195 4.285 4.480 0.000 0.000 0.261 436 M C 2.226 178.625 176.300 0.165 0.000 1.067 436 M CA 1.367 56.779 55.300 0.185 0.000 1.116 436 M CB -1.128 31.523 32.600 0.086 0.000 1.348 436 M HN 0.090 nan 8.290 nan 0.000 0.407 437 R N 0.743 121.338 120.500 0.158 0.000 2.103 437 R HA -0.192 4.148 4.340 0.000 0.000 0.242 437 R C 1.978 178.384 176.300 0.178 0.000 1.142 437 R CA 1.795 57.977 56.100 0.137 0.000 0.960 437 R CB -0.234 30.134 30.300 0.115 0.000 0.858 437 R HN 0.535 nan 8.270 nan 0.000 0.439 438 Q N -0.140 119.806 119.800 0.242 0.000 2.172 438 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 438 Q C 2.242 178.460 176.000 0.363 0.000 0.964 438 Q CA 1.018 56.989 55.803 0.280 0.000 0.855 438 Q CB 0.040 28.951 28.738 0.289 0.000 0.918 438 Q HN 0.324 nan 8.270 nan 0.000 0.444 439 L N 0.431 121.860 121.223 0.342 0.000 2.093 439 L HA -0.195 4.145 4.340 0.000 0.000 0.208 439 L C 2.093 179.113 176.870 0.251 0.000 1.085 439 L CA 1.171 56.188 54.840 0.294 0.000 0.755 439 L CB -0.239 41.931 42.059 0.185 0.000 0.904 439 L HN 0.242 nan 8.230 nan 0.000 0.435 440 E N -0.180 120.130 120.200 0.182 0.000 2.077 440 E HA -0.290 4.060 4.350 0.000 0.000 0.193 440 E C 2.052 178.739 176.600 0.145 0.000 0.989 440 E CA 1.402 57.881 56.400 0.131 0.000 0.800 440 E CB -0.010 29.746 29.700 0.094 0.000 0.746 440 E HN 0.444 nan 8.360 nan 0.000 0.452 441 E N 0.022 120.330 120.200 0.180 0.000 2.031 441 E HA -0.251 4.099 4.350 0.000 0.000 0.193 441 E C 1.971 178.704 176.600 0.221 0.000 0.994 441 E CA 1.036 57.540 56.400 0.174 0.000 0.800 441 E CB -0.192 29.613 29.700 0.176 0.000 0.752 441 E HN 0.234 nan 8.360 nan 0.000 0.447 442 Y N 1.784 122.181 120.300 0.162 0.000 2.102 442 Y HA -0.343 4.207 4.550 -0.000 0.000 0.280 442 Y C 2.399 178.349 175.900 0.084 0.000 1.178 442 Y CA 2.390 60.592 58.100 0.170 0.000 1.146 442 Y CB -0.728 37.879 38.460 0.245 0.000 0.968 442 Y HN 0.184 nan 8.280 nan 0.000 0.504 443 Q N -0.649 119.200 119.800 0.082 0.000 2.014 443 Q HA -0.209 4.131 4.340 0.000 0.000 0.207 443 Q C 2.489 178.464 176.000 -0.042 0.000 0.993 443 Q CA 2.262 58.052 55.803 -0.022 0.000 0.850 443 Q CB -0.841 27.924 28.738 0.045 0.000 0.916 443 Q HN 0.601 nan 8.270 nan 0.000 0.417 444 G N 0.637 109.444 108.800 0.012 0.000 2.440 444 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 444 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 444 G C 1.375 176.264 174.900 -0.020 0.000 1.154 444 G CA 1.102 46.204 45.100 0.004 0.000 0.767 444 G HN 0.408 nan 8.290 nan 0.000 0.552 445 I N 0.288 120.848 120.570 -0.016 0.000 2.252 445 I HA -0.091 4.079 4.170 0.000 0.000 0.245 445 I C 2.668 178.717 176.117 -0.114 0.000 1.102 445 I CA 0.560 61.840 61.300 -0.034 0.000 1.385 445 I CB -0.163 37.855 38.000 0.030 0.000 1.064 445 I HN 0.111 nan 8.210 nan 0.000 0.414 446 L N 0.172 121.259 121.223 -0.226 0.000 2.131 446 L HA -0.218 4.122 4.340 0.000 0.000 0.210 446 L C 2.439 179.217 176.870 -0.154 0.000 1.092 446 L CA 1.311 55.990 54.840 -0.267 0.000 0.759 446 L CB -0.488 41.333 42.059 -0.396 0.000 0.903 446 L HN 0.304 nan 8.230 nan 0.000 0.435 447 L N -0.671 120.487 121.223 -0.109 0.000 2.023 447 L HA 0.008 4.348 4.340 0.000 0.000 0.205 447 L C 1.772 178.609 176.870 -0.054 0.000 1.073 447 L CA 0.445 55.244 54.840 -0.068 0.000 0.745 447 L CB -0.799 41.233 42.059 -0.045 0.000 0.900 447 L HN 0.143 nan 8.230 nan 0.000 0.435 448 A N 0.000 122.794 122.820 -0.044 0.000 2.254 448 A HA 0.000 4.320 4.320 0.000 0.000 0.244 448 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 448 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 448 A HN 0.000 nan 8.150 nan 0.000 0.486