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 1ybt_1_A DATA FIRST_RESID 291 DATA SEQUENCE AERXLATIXF TDIVGSTQHA AALGDDRWRD LLDNHDTIVC HEIQRFGGRE DATA SEQUENCE VNTAGDGFVA TFTSPSAAIA CADDIVDAVA ALGIEVRIGI HAGEVEVRDA DATA SEQUENCE SHGTDVAGVA VHIGARVCAL AGPSEVLVSS TVRDIVAGSR HRFAERGEQE DATA SEQUENCE LKGVPGRWRL CVLXRDD 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 291 A HA 0.000 nan 4.320 nan 0.000 0.244 291 A C 0.000 177.587 177.584 0.006 0.000 1.274 291 A CA 0.000 52.041 52.037 0.007 0.000 0.836 291 A CB 0.000 19.006 19.000 0.010 0.000 0.831 292 E N 1.351 121.551 120.200 0.002 0.000 2.259 292 E HA 0.417 4.767 4.350 -0.001 0.000 0.281 292 E C 0.164 176.767 176.600 0.005 0.000 1.027 292 E CA -0.668 55.733 56.400 0.002 0.000 0.838 292 E CB 1.396 31.094 29.700 -0.004 0.000 1.066 292 E HN 0.377 nan 8.360 nan 0.000 0.401 296 A N 2.249 125.062 122.820 -0.012 0.000 2.498 296 A HA 0.868 5.187 4.320 -0.001 0.000 0.298 296 A C -0.803 176.775 177.584 -0.009 0.000 1.075 296 A CA -0.449 51.587 52.037 -0.001 0.000 0.714 296 A CB 2.133 21.133 19.000 0.000 0.000 1.299 296 A HN 0.479 nan 8.150 nan 0.000 0.407 297 T N 2.917 117.492 114.554 0.036 0.000 2.749 297 T HA 0.541 4.890 4.350 -0.001 0.000 0.287 297 T C 0.063 174.832 174.700 0.116 0.000 0.970 297 T CA -0.083 62.048 62.100 0.051 0.000 0.980 297 T CB -0.018 68.895 68.868 0.075 0.000 0.924 297 T HN 0.424 nan 8.240 nan 0.000 0.456 301 T N -1.205 113.536 114.554 0.311 0.000 2.906 301 T HA 0.850 5.199 4.350 -0.001 0.000 0.295 301 T C -1.801 173.062 174.700 0.272 0.000 1.075 301 T CA -0.575 61.679 62.100 0.257 0.000 1.005 301 T CB 2.842 71.847 68.868 0.229 0.000 1.136 301 T HN 0.520 nan 8.240 nan 0.000 0.498 302 D N 0.045 120.580 120.400 0.226 0.000 2.736 302 D HA 0.421 5.060 4.640 -0.001 0.000 0.223 302 D C -0.963 175.436 176.300 0.166 0.000 1.231 302 D CA -0.628 53.490 54.000 0.197 0.000 0.818 302 D CB 1.870 42.761 40.800 0.151 0.000 1.587 302 D HN 0.722 nan 8.370 nan 0.000 0.463 303 I N 1.960 122.611 120.570 0.135 0.000 2.416 303 I HA 0.196 4.365 4.170 -0.001 0.000 0.288 303 I C 0.331 176.527 176.117 0.133 0.000 1.051 303 I CA -0.736 60.638 61.300 0.122 0.000 1.375 303 I CB 1.288 39.345 38.000 0.096 0.000 1.407 303 I HN 0.102 nan 8.210 nan 0.000 0.516 304 V N 6.118 126.110 119.914 0.131 0.000 2.572 304 V HA 0.202 4.321 4.120 -0.001 0.000 0.291 304 V C 1.200 177.341 176.094 0.078 0.000 1.039 304 V CA 0.432 62.787 62.300 0.091 0.000 1.055 304 V CB 0.588 32.461 31.823 0.084 0.000 0.969 304 V HN 1.136 nan 8.190 nan 0.000 0.482 305 G N 4.279 113.074 108.800 -0.009 0.000 2.249 305 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.273 305 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.273 305 G C 1.057 175.871 174.900 -0.143 0.000 1.036 305 G CA 0.813 45.835 45.100 -0.129 0.000 0.824 305 G HN 1.167 nan 8.290 nan 0.000 0.504 306 S N -1.276 114.421 115.700 -0.006 0.000 2.383 306 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 306 S C 2.155 176.533 174.600 -0.371 0.000 1.030 306 S CA 2.346 60.518 58.200 -0.046 0.000 1.002 306 S CB -0.609 62.675 63.200 0.140 0.000 0.829 306 S HN 0.599 nan 8.310 nan 0.000 0.467 307 T N 2.572 116.980 114.554 -0.244 0.000 2.684 307 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 307 T C 2.017 176.532 174.700 -0.309 0.000 1.036 307 T CA 1.638 63.578 62.100 -0.267 0.000 1.148 307 T CB -0.379 68.397 68.868 -0.154 0.000 0.863 307 T HN 0.486 nan 8.240 nan 0.000 0.436 308 Q N 0.460 120.090 119.800 -0.284 0.000 2.172 308 Q HA -0.047 4.292 4.340 -0.001 0.000 0.200 308 Q C 2.097 177.927 176.000 -0.283 0.000 0.964 308 Q CA 1.150 56.793 55.803 -0.266 0.000 0.855 308 Q CB -0.610 27.975 28.738 -0.254 0.000 0.918 308 Q HN 0.636 nan 8.270 nan 0.000 0.444 309 H N 0.914 119.806 119.070 -0.297 0.000 2.357 309 H HA 0.078 4.634 4.556 -0.001 0.000 0.301 309 H C 1.950 177.027 175.328 -0.418 0.000 1.082 309 H CA 1.432 57.323 56.048 -0.261 0.000 1.342 309 H CB -0.106 29.560 29.762 -0.160 0.000 1.389 309 H HN 0.318 nan 8.280 nan 0.000 0.511 310 A N 0.841 123.191 122.820 -0.785 0.000 1.969 310 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 310 A C 2.601 179.993 177.584 -0.321 0.000 1.169 310 A CA 1.507 53.028 52.037 -0.860 0.000 0.635 310 A CB -0.518 17.693 19.000 -1.316 0.000 0.810 310 A HN 0.427 nan 8.150 nan 0.000 0.445 311 A N -0.594 122.076 122.820 -0.251 0.000 1.975 311 A HA 0.396 4.715 4.320 -0.001 0.000 0.215 311 A C 2.363 179.903 177.584 -0.072 0.000 1.170 311 A CA 1.418 53.374 52.037 -0.135 0.000 0.656 311 A CB -0.655 18.268 19.000 -0.129 0.000 0.821 311 A HN 0.892 nan 8.150 nan 0.000 0.449 312 A N -1.011 121.772 122.820 -0.061 0.000 1.970 312 A HA 0.217 4.537 4.320 -0.001 0.000 0.216 312 A C 1.807 179.410 177.584 0.031 0.000 1.170 312 A CA 1.210 53.242 52.037 -0.008 0.000 0.645 312 A CB -0.247 18.758 19.000 0.007 0.000 0.816 312 A HN 0.355 nan 8.150 nan 0.000 0.447 313 L N -1.527 119.729 121.223 0.056 0.000 2.354 313 L HA 0.339 4.678 4.340 -0.001 0.000 0.212 313 L C 1.303 178.231 176.870 0.097 0.000 1.091 313 L CA 1.131 56.032 54.840 0.103 0.000 0.828 313 L CB -1.011 41.163 42.059 0.191 0.000 0.973 313 L HN 0.618 nan 8.230 nan 0.000 0.461 314 G N -0.384 108.460 108.800 0.073 0.000 2.730 314 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.686 314 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.686 314 G C 0.143 175.127 174.900 0.140 0.000 1.343 314 G CA -0.045 45.099 45.100 0.073 0.000 0.826 314 G HN 0.210 nan 8.290 nan 0.000 0.582 315 D N 0.120 120.595 120.400 0.125 0.000 2.116 315 D HA -0.068 4.571 4.640 -0.001 0.000 0.193 315 D C 2.075 178.474 176.300 0.165 0.000 0.998 315 D CA 1.819 55.923 54.000 0.172 0.000 0.836 315 D CB 0.062 40.930 40.800 0.114 0.000 0.951 315 D HN 0.554 nan 8.370 nan 0.000 0.449 316 D N 0.397 120.862 120.400 0.109 0.000 2.103 316 D HA -0.165 4.474 4.640 -0.001 0.000 0.190 316 D C 2.123 178.473 176.300 0.082 0.000 0.997 316 D CA 1.011 55.058 54.000 0.077 0.000 0.833 316 D CB -0.223 40.611 40.800 0.057 0.000 0.961 316 D HN 0.222 nan 8.370 nan 0.000 0.447 317 R N -0.077 120.488 120.500 0.108 0.000 2.115 317 R HA -0.060 4.279 4.340 -0.001 0.000 0.226 317 R C 2.333 178.727 176.300 0.156 0.000 1.100 317 R CA 0.638 56.802 56.100 0.108 0.000 0.980 317 R CB -0.214 30.153 30.300 0.111 0.000 0.875 317 R HN 0.448 nan 8.270 nan 0.000 0.445 318 W N 1.712 123.019 121.300 0.013 0.000 2.379 318 W HA -0.175 4.485 4.660 -0.000 0.000 0.307 318 W C 1.433 177.960 176.519 0.013 0.000 1.200 318 W CA 0.952 58.304 57.345 0.013 0.000 1.297 318 W CB -0.025 29.449 29.460 0.024 0.000 1.140 318 W HN -0.057 nan 8.180 nan 0.000 0.507 319 R N 1.116 121.553 120.500 -0.104 0.000 2.117 319 R HA -0.185 4.155 4.340 -0.001 0.000 0.243 319 R C 1.768 177.946 176.300 -0.204 0.000 1.143 319 R CA 2.232 58.208 56.100 -0.207 0.000 0.968 319 R CB -0.892 29.377 30.300 -0.051 0.000 0.863 319 R HN 0.151 nan 8.270 nan 0.000 0.444 320 D N -0.228 120.101 120.400 -0.119 0.000 2.084 320 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 320 D C 1.780 177.998 176.300 -0.137 0.000 0.990 320 D CA 0.954 54.900 54.000 -0.091 0.000 0.826 320 D CB -0.393 40.386 40.800 -0.036 0.000 0.971 320 D HN 0.057 nan 8.370 nan 0.000 0.453 321 L N 0.692 121.810 121.223 -0.176 0.000 2.042 321 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 321 L C 2.027 178.720 176.870 -0.294 0.000 1.076 321 L CA 1.373 56.091 54.840 -0.203 0.000 0.749 321 L CB -0.837 41.115 42.059 -0.177 0.000 0.893 321 L HN -0.013 nan 8.230 nan 0.000 0.432 322 L N -0.514 120.387 121.223 -0.536 0.000 2.201 322 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 322 L C 2.118 178.898 176.870 -0.150 0.000 1.105 322 L CA 1.519 56.078 54.840 -0.468 0.000 0.775 322 L CB -0.860 40.767 42.059 -0.720 0.000 0.913 322 L HN 0.337 nan 8.230 nan 0.000 0.440 323 D N -1.210 119.109 120.400 -0.135 0.000 2.162 323 D HA -0.096 4.544 4.640 -0.001 0.000 0.203 323 D C 1.758 178.045 176.300 -0.022 0.000 0.967 323 D CA 0.573 54.542 54.000 -0.051 0.000 0.840 323 D CB 0.009 40.775 40.800 -0.055 0.000 0.972 323 D HN 0.305 nan 8.370 nan 0.000 0.482 324 N N 0.505 119.183 118.700 -0.037 0.000 2.084 324 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 324 N C 1.784 177.296 175.510 0.005 0.000 1.030 324 N CA 0.754 53.791 53.050 -0.022 0.000 0.849 324 N CB -0.732 37.738 38.487 -0.028 0.000 1.012 324 N HN 0.442 nan 8.380 nan 0.000 0.423 325 H N 1.127 120.150 119.070 -0.078 0.000 2.290 325 H HA -0.112 4.443 4.556 -0.001 0.000 0.298 325 H C 0.644 175.946 175.328 -0.044 0.000 1.087 325 H CA 1.840 57.854 56.048 -0.057 0.000 1.291 325 H CB 0.039 29.770 29.762 -0.051 0.000 1.369 325 H HN 0.093 nan 8.280 nan 0.000 0.492 326 D N -0.359 120.086 120.400 0.075 0.000 2.117 326 D HA -0.105 4.535 4.640 -0.001 0.000 0.197 326 D C 2.200 178.479 176.300 -0.035 0.000 0.987 326 D CA 1.858 55.917 54.000 0.100 0.000 0.829 326 D CB -0.417 40.552 40.800 0.281 0.000 0.961 326 D HN 0.368 nan 8.370 nan 0.000 0.460 327 T N 0.431 114.973 114.554 -0.020 0.000 2.708 327 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 327 T C 2.115 176.780 174.700 -0.058 0.000 1.037 327 T CA 0.607 62.693 62.100 -0.023 0.000 1.146 327 T CB -0.243 68.609 68.868 -0.026 0.000 0.865 327 T HN 0.133 nan 8.240 nan 0.000 0.435 328 I N 0.696 121.204 120.570 -0.103 0.000 2.142 328 I HA -0.173 3.996 4.170 -0.001 0.000 0.240 328 I C 2.495 178.516 176.117 -0.159 0.000 1.078 328 I CA 1.108 62.347 61.300 -0.101 0.000 1.343 328 I CB -0.434 37.501 38.000 -0.110 0.000 1.046 328 I HN 0.085 nan 8.210 nan 0.000 0.405 329 V N -0.041 119.638 119.914 -0.393 0.000 2.343 329 V HA -0.358 3.761 4.120 -0.001 0.000 0.247 329 V C 2.568 178.398 176.094 -0.441 0.000 1.051 329 V CA 1.920 63.883 62.300 -0.562 0.000 1.036 329 V CB -0.643 30.483 31.823 -1.161 0.000 0.654 329 V HN 0.639 nan 8.190 nan 0.000 0.451 330 C N -0.475 118.610 119.300 -0.360 0.000 2.425 330 C HA -0.207 4.252 4.460 -0.001 0.000 0.277 330 C C 2.774 177.745 174.990 -0.032 0.000 1.280 330 C CA 1.402 60.344 59.018 -0.127 0.000 1.744 330 C CB -1.332 26.423 27.740 0.024 0.000 1.989 330 C HN 0.742 nan 8.230 nan 0.000 0.491 331 H N -0.180 118.839 119.070 -0.086 0.000 2.357 331 H HA -0.112 4.444 4.556 -0.001 0.000 0.301 331 H C 2.122 177.448 175.328 -0.003 0.000 1.082 331 H CA 2.071 58.094 56.048 -0.042 0.000 1.342 331 H CB -0.110 29.627 29.762 -0.042 0.000 1.389 331 H HN 0.417 nan 8.280 nan 0.000 0.511 332 E N 0.861 121.062 120.200 0.002 0.000 2.058 332 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 332 E C 2.569 179.274 176.600 0.176 0.000 0.997 332 E CA 1.185 57.642 56.400 0.095 0.000 0.801 332 E CB -0.301 29.454 29.700 0.091 0.000 0.746 332 E HN 0.533 nan 8.360 nan 0.000 0.450 333 I N 0.396 121.010 120.570 0.074 0.000 2.127 333 I HA -0.366 3.803 4.170 -0.001 0.000 0.241 333 I C 2.464 178.605 176.117 0.041 0.000 1.075 333 I CA 1.432 62.799 61.300 0.111 0.000 1.334 333 I CB -0.387 37.599 38.000 -0.023 0.000 1.040 333 I HN 0.209 nan 8.210 nan 0.000 0.405 334 Q N 0.190 119.952 119.800 -0.063 0.000 2.030 334 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 334 Q C 2.445 178.367 176.000 -0.129 0.000 0.986 334 Q CA 1.416 57.155 55.803 -0.107 0.000 0.843 334 Q CB -0.246 28.410 28.738 -0.137 0.000 0.904 334 Q HN 0.358 nan 8.270 nan 0.000 0.420 335 R N 0.037 120.396 120.500 -0.236 0.000 2.113 335 R HA -0.161 4.178 4.340 -0.001 0.000 0.244 335 R C 1.669 177.765 176.300 -0.340 0.000 1.142 335 R CA 1.447 57.334 56.100 -0.356 0.000 0.953 335 R CB -0.370 29.648 30.300 -0.471 0.000 0.860 335 R HN 0.276 nan 8.270 nan 0.000 0.438 336 F N -0.490 119.473 119.950 0.022 0.000 2.692 336 F HA 0.216 4.742 4.527 -0.001 0.000 0.303 336 F C 1.433 177.351 175.800 0.196 0.000 1.114 336 F CA 0.587 58.661 58.000 0.123 0.000 1.361 336 F CB 0.319 39.422 39.000 0.171 0.000 1.063 336 F HN 0.258 nan 8.300 nan 0.000 0.550 337 G N 0.365 109.265 108.800 0.166 0.000 2.143 337 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.248 337 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.248 337 G C 0.639 175.491 174.900 -0.081 0.000 0.991 337 G CA -0.164 44.978 45.100 0.071 0.000 0.689 337 G HN 0.750 nan 8.290 nan 0.000 0.522 338 G N -0.916 107.688 108.800 -0.327 0.000 2.528 338 G HA2 0.659 4.618 3.960 -0.001 0.000 0.289 338 G HA3 0.659 4.618 3.960 -0.001 0.000 0.289 338 G C -0.107 174.457 174.900 -0.560 0.000 1.192 338 G CA -0.174 44.253 45.100 -1.122 0.000 0.921 338 G HN 0.728 nan 8.290 nan 0.000 0.512 339 R N 0.056 120.235 120.500 -0.535 0.000 2.513 339 R HA 0.323 4.663 4.340 -0.001 0.000 0.301 339 R C -0.429 175.736 176.300 -0.225 0.000 0.968 339 R CA -0.601 55.331 56.100 -0.279 0.000 0.872 339 R CB 1.537 31.714 30.300 -0.204 0.000 1.177 339 R HN 0.597 nan 8.270 nan 0.000 0.444 340 E N 3.688 123.814 120.200 -0.124 0.000 2.344 340 E HA 0.175 4.525 4.350 -0.001 0.000 0.270 340 E C -0.794 175.750 176.600 -0.093 0.000 1.021 340 E CA -0.512 55.854 56.400 -0.056 0.000 0.887 340 E CB 1.006 30.727 29.700 0.034 0.000 0.997 340 E HN 0.430 nan 8.360 nan 0.000 0.429 341 V N 1.941 121.791 119.914 -0.108 0.000 2.540 341 V HA 0.405 4.524 4.120 -0.001 0.000 0.302 341 V C -0.279 175.750 176.094 -0.108 0.000 1.035 341 V CA -1.247 60.985 62.300 -0.114 0.000 0.873 341 V CB 1.419 33.166 31.823 -0.127 0.000 0.992 341 V HN 0.684 nan 8.190 nan 0.000 0.428 342 N N 2.953 121.604 118.700 -0.082 0.000 2.167 342 N HA 0.342 5.081 4.740 -0.001 0.000 0.258 342 N C 0.175 175.650 175.510 -0.059 0.000 1.241 342 N CA 1.630 54.647 53.050 -0.055 0.000 0.829 342 N CB 0.279 38.773 38.487 0.013 0.000 1.072 342 N HN 1.213 nan 8.380 nan 0.000 0.466 343 T N -2.960 111.554 114.554 -0.067 0.000 2.830 343 T HA 0.670 5.020 4.350 -0.001 0.000 0.322 343 T C -0.140 174.524 174.700 -0.059 0.000 1.501 343 T CA -0.604 61.463 62.100 -0.056 0.000 1.036 343 T CB 1.380 70.204 68.868 -0.074 0.000 1.379 343 T HN 0.335 nan 8.240 nan 0.000 0.493 344 A N 0.297 123.098 122.820 -0.031 0.000 2.358 344 A HA 0.694 5.013 4.320 -0.001 0.000 0.223 344 A C 1.305 178.879 177.584 -0.016 0.000 1.218 344 A CA 0.287 52.308 52.037 -0.027 0.000 0.942 344 A CB -0.096 18.898 19.000 -0.009 0.000 1.005 344 A HN 1.395 nan 8.150 nan 0.000 0.514 345 G N 0.394 109.190 108.800 -0.007 0.000 2.519 345 G HA2 0.345 4.304 3.960 -0.001 0.000 0.306 345 G HA3 0.345 4.304 3.960 -0.001 0.000 0.306 345 G C 0.409 175.318 174.900 0.016 0.000 0.965 345 G CA 0.567 45.679 45.100 0.019 0.000 1.291 345 G HN 0.284 nan 8.290 nan 0.000 0.450 346 D N 2.412 122.827 120.400 0.025 0.000 7.881 346 D HA -0.235 4.404 4.640 -0.001 0.000 0.219 346 D C 1.691 178.021 176.300 0.051 0.000 2.149 346 D CA 2.348 56.375 54.000 0.045 0.000 0.482 346 D CB -0.554 40.314 40.800 0.114 0.000 0.460 346 D HN 0.627 nan 8.370 nan 0.000 1.063 347 G N -2.165 106.690 108.800 0.091 0.000 2.651 347 G HA2 0.377 4.337 3.960 -0.001 0.000 0.260 347 G HA3 0.377 4.337 3.960 -0.001 0.000 0.260 347 G C -0.451 174.504 174.900 0.091 0.000 1.216 347 G CA -0.577 44.634 45.100 0.184 0.000 0.913 347 G HN 0.150 nan 8.290 nan 0.000 0.535 348 F N -1.122 118.903 119.950 0.125 0.000 2.425 348 F HA 0.568 5.094 4.527 -0.001 0.000 0.331 348 F C 0.259 176.040 175.800 -0.032 0.000 1.085 348 F CA -0.332 57.697 58.000 0.048 0.000 1.028 348 F CB 2.492 41.520 39.000 0.046 0.000 1.177 348 F HN 0.169 nan 8.300 nan 0.000 0.487 349 V N 2.094 122.028 119.914 0.033 0.000 2.733 349 V HA 0.855 4.975 4.120 -0.001 0.000 0.306 349 V C -0.878 175.138 176.094 -0.129 0.000 1.084 349 V CA -0.834 61.321 62.300 -0.242 0.000 0.905 349 V CB 1.467 33.013 31.823 -0.463 0.000 1.010 349 V HN 0.930 nan 8.190 nan 0.000 0.424 350 A N 2.708 125.456 122.820 -0.121 0.000 2.549 350 A HA 0.957 5.276 4.320 -0.001 0.000 0.297 350 A C -0.288 177.233 177.584 -0.105 0.000 1.061 350 A CA -0.309 51.657 52.037 -0.119 0.000 0.690 350 A CB 2.137 21.073 19.000 -0.106 0.000 1.287 350 A HN 0.993 nan 8.150 nan 0.000 0.402 351 T N -1.265 113.155 114.554 -0.223 0.000 2.945 351 T HA 0.838 5.187 4.350 -0.001 0.000 0.286 351 T C -0.779 173.737 174.700 -0.307 0.000 1.025 351 T CA -0.425 61.614 62.100 -0.101 0.000 1.039 351 T CB 0.783 69.598 68.868 -0.087 0.000 1.068 351 T HN 0.445 nan 8.240 nan 0.000 0.497 352 F N 0.202 120.138 119.950 -0.023 0.000 2.581 352 F HA 0.405 4.931 4.527 -0.001 0.000 0.311 352 F C 1.598 177.395 175.800 -0.004 0.000 1.113 352 F CA -1.054 56.942 58.000 -0.006 0.000 0.935 352 F CB 2.265 41.266 39.000 0.003 0.000 1.232 352 F HN 0.825 nan 8.300 nan 0.000 0.445 353 T N -2.855 111.797 114.554 0.164 0.000 3.035 353 T HA -0.011 4.338 4.350 -0.001 0.000 0.268 353 T C 0.735 175.502 174.700 0.112 0.000 1.109 353 T CA 0.678 62.837 62.100 0.099 0.000 1.119 353 T CB 0.006 68.910 68.868 0.061 0.000 0.900 353 T HN 0.358 nan 8.240 nan 0.000 0.503 354 S N 1.784 117.581 115.700 0.163 0.000 2.498 354 S HA 0.492 4.961 4.470 -0.001 0.000 0.317 354 S C -2.263 172.382 174.600 0.075 0.000 1.090 354 S CA -1.721 56.548 58.200 0.115 0.000 1.089 354 S CB 1.739 65.010 63.200 0.119 0.000 0.997 354 S HN -0.061 nan 8.310 nan 0.000 0.470 355 P HA 0.026 nan 4.420 nan 0.000 0.221 355 P C 1.266 178.535 177.300 -0.052 0.000 1.150 355 P CA 0.672 63.760 63.100 -0.019 0.000 0.800 355 P CB 0.197 31.898 31.700 0.002 0.000 0.787 356 S N -0.422 115.292 115.700 0.023 0.000 2.383 356 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 356 S C 2.022 176.624 174.600 0.003 0.000 1.026 356 S CA 1.218 59.469 58.200 0.084 0.000 0.981 356 S CB -0.907 62.390 63.200 0.160 0.000 0.818 356 S HN 0.125 nan 8.310 nan 0.000 0.472 357 A N 1.448 124.262 122.820 -0.010 0.000 1.933 357 A HA 0.108 4.427 4.320 -0.001 0.000 0.218 357 A C 2.310 179.614 177.584 -0.468 0.000 1.175 357 A CA 1.676 53.701 52.037 -0.020 0.000 0.628 357 A CB -0.971 18.139 19.000 0.183 0.000 0.814 357 A HN 0.509 nan 8.150 nan 0.000 0.444 358 A N -0.094 122.277 122.820 -0.747 0.000 1.898 358 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 358 A C 2.124 179.285 177.584 -0.704 0.000 1.181 358 A CA 1.479 52.760 52.037 -1.259 0.000 0.620 358 A CB -0.554 17.934 19.000 -0.853 0.000 0.819 358 A HN 0.490 nan 8.150 nan 0.000 0.442 359 I N -0.320 119.965 120.570 -0.475 0.000 2.163 359 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 359 I C 2.985 178.820 176.117 -0.470 0.000 1.081 359 I CA 1.095 62.129 61.300 -0.442 0.000 1.353 359 I CB -0.346 37.300 38.000 -0.589 0.000 1.054 359 I HN 0.346 nan 8.210 nan 0.000 0.407 360 A N -0.343 122.216 122.820 -0.435 0.000 1.933 360 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 360 A C 2.522 179.577 177.584 -0.881 0.000 1.175 360 A CA 1.897 53.690 52.037 -0.406 0.000 0.628 360 A CB -1.303 17.616 19.000 -0.135 0.000 0.814 360 A HN 0.645 nan 8.150 nan 0.000 0.444 361 C N -0.721 117.865 119.300 -1.189 0.000 2.453 361 C HA 0.104 4.564 4.460 -0.001 0.000 0.277 361 C C 3.151 177.800 174.990 -0.567 0.000 1.262 361 C CA 1.256 59.523 59.018 -1.251 0.000 1.718 361 C CB -1.335 25.955 27.740 -0.749 0.000 2.031 361 C HN 0.688 nan 8.230 nan 0.000 0.480 362 A N 0.011 122.573 122.820 -0.430 0.000 1.908 362 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 362 A C 1.861 179.328 177.584 -0.195 0.000 1.181 362 A CA 2.500 54.394 52.037 -0.238 0.000 0.627 362 A CB -1.178 17.709 19.000 -0.188 0.000 0.818 362 A HN 0.767 nan 8.150 nan 0.000 0.445 363 D N -0.732 119.529 120.400 -0.231 0.000 2.123 363 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 363 D C 1.682 177.916 176.300 -0.111 0.000 0.992 363 D CA 1.589 55.498 54.000 -0.150 0.000 0.833 363 D CB -0.131 40.584 40.800 -0.141 0.000 0.954 363 D HN 0.415 nan 8.370 nan 0.000 0.455 364 D N -0.523 119.785 120.400 -0.154 0.000 2.149 364 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 364 D C 2.259 178.539 176.300 -0.034 0.000 0.972 364 D CA 0.484 54.452 54.000 -0.055 0.000 0.835 364 D CB 0.035 40.838 40.800 0.005 0.000 0.966 364 D HN 0.359 nan 8.370 nan 0.000 0.476 365 I N 0.348 120.873 120.570 -0.075 0.000 2.286 365 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 365 I C 2.507 178.609 176.117 -0.025 0.000 1.115 365 I CA 0.437 61.704 61.300 -0.055 0.000 1.392 365 I CB -0.058 37.892 38.000 -0.083 0.000 1.065 365 I HN -0.112 nan 8.210 nan 0.000 0.418 366 V N 0.767 120.667 119.914 -0.023 0.000 2.287 366 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 366 V C 2.076 178.176 176.094 0.010 0.000 1.053 366 V CA 2.066 64.367 62.300 0.002 0.000 1.027 366 V CB -0.588 31.232 31.823 -0.005 0.000 0.646 366 V HN 0.423 nan 8.190 nan 0.000 0.447 367 D N 0.012 120.414 120.400 0.003 0.000 2.123 367 D HA -0.072 4.568 4.640 -0.001 0.000 0.200 367 D C 2.242 178.551 176.300 0.016 0.000 0.976 367 D CA 1.539 55.546 54.000 0.012 0.000 0.831 367 D CB -0.252 40.555 40.800 0.012 0.000 0.974 367 D HN 0.430 nan 8.370 nan 0.000 0.469 368 A N 1.069 123.898 122.820 0.015 0.000 1.877 368 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 368 A C 2.472 180.063 177.584 0.011 0.000 1.186 368 A CA 2.190 54.236 52.037 0.014 0.000 0.620 368 A CB -0.906 18.104 19.000 0.016 0.000 0.822 368 A HN 0.240 nan 8.150 nan 0.000 0.443 369 V N -2.649 117.275 119.914 0.017 0.000 2.809 369 V HA 0.080 4.199 4.120 -0.001 0.000 0.256 369 V C 2.380 178.502 176.094 0.047 0.000 1.080 369 V CA 1.569 63.895 62.300 0.044 0.000 1.102 369 V CB -1.304 30.580 31.823 0.102 0.000 0.705 369 V HN 0.538 nan 8.190 nan 0.000 0.475 370 A N 0.818 123.662 122.820 0.039 0.000 2.024 370 A HA 0.002 4.321 4.320 -0.001 0.000 0.220 370 A C 2.497 180.097 177.584 0.028 0.000 1.164 370 A CA 2.165 54.225 52.037 0.037 0.000 0.643 370 A CB -0.959 18.060 19.000 0.031 0.000 0.806 370 A HN 1.058 nan 8.150 nan 0.000 0.451 371 A N -0.055 122.777 122.820 0.021 0.000 1.940 371 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 371 A C 1.901 179.492 177.584 0.011 0.000 1.176 371 A CA 1.467 53.512 52.037 0.014 0.000 0.631 371 A CB -0.551 18.454 19.000 0.007 0.000 0.814 371 A HN 0.524 nan 8.150 nan 0.000 0.446 372 L N -1.145 120.086 121.223 0.013 0.000 2.610 372 L HA 0.184 4.523 4.340 -0.001 0.000 0.232 372 L C 1.657 178.525 176.870 -0.003 0.000 1.149 372 L CA 0.454 55.296 54.840 0.003 0.000 0.872 372 L CB -0.521 41.540 42.059 0.003 0.000 0.992 372 L HN 0.577 nan 8.230 nan 0.000 0.447 373 G N 1.321 110.129 108.800 0.013 0.000 2.159 373 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.256 373 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.256 373 G C 0.270 175.187 174.900 0.029 0.000 0.977 373 G CA 0.520 45.633 45.100 0.021 0.000 0.652 373 G HN 0.490 nan 8.290 nan 0.000 0.531 374 I N -3.371 117.214 120.570 0.024 0.000 3.023 374 I HA 0.955 5.124 4.170 -0.001 0.000 0.312 374 I C -0.187 175.991 176.117 0.102 0.000 1.056 374 I CA -1.483 59.856 61.300 0.066 0.000 1.033 374 I CB 1.787 39.787 38.000 -0.000 0.000 1.233 374 I HN 0.000 nan 8.210 nan 0.000 0.462 375 E N 1.168 121.452 120.200 0.139 0.000 2.263 375 E HA 0.710 5.059 4.350 -0.001 0.000 0.264 375 E C -1.523 175.151 176.600 0.125 0.000 0.923 375 E CA -0.982 55.485 56.400 0.112 0.000 0.802 375 E CB 3.188 32.945 29.700 0.095 0.000 1.228 375 E HN 0.429 nan 8.360 nan 0.000 0.417 376 V N 1.228 121.208 119.914 0.111 0.000 2.962 376 V HA 0.530 4.649 4.120 -0.001 0.000 0.313 376 V C -1.321 174.832 176.094 0.099 0.000 1.099 376 V CA -0.665 61.712 62.300 0.128 0.000 0.971 376 V CB 2.070 33.989 31.823 0.161 0.000 1.028 376 V HN 0.696 nan 8.190 nan 0.000 0.430 377 R N 4.702 125.264 120.500 0.104 0.000 2.637 377 R HA 0.836 5.175 4.340 -0.001 0.000 0.291 377 R C -1.674 174.683 176.300 0.096 0.000 0.963 377 R CA -0.722 55.428 56.100 0.082 0.000 0.901 377 R CB 1.841 32.182 30.300 0.069 0.000 1.160 377 R HN 0.584 nan 8.270 nan 0.000 0.457 378 I N 1.504 122.121 120.570 0.077 0.000 2.569 378 I HA 0.477 4.646 4.170 -0.001 0.000 0.290 378 I C -0.377 175.788 176.117 0.081 0.000 1.088 378 I CA -1.068 60.286 61.300 0.090 0.000 1.047 378 I CB 2.632 40.668 38.000 0.060 0.000 1.237 378 I HN 0.926 nan 8.210 nan 0.000 0.421 379 G N 6.412 115.284 108.800 0.120 0.000 2.513 379 G HA2 0.836 4.795 3.960 -0.001 0.000 0.317 379 G HA3 0.836 4.795 3.960 -0.001 0.000 0.317 379 G C -1.130 173.869 174.900 0.166 0.000 1.277 379 G CA -0.428 44.730 45.100 0.096 0.000 0.955 379 G HN 0.451 nan 8.290 nan 0.000 0.484 380 I N 1.078 121.719 120.570 0.118 0.000 2.545 380 I HA 0.457 4.626 4.170 -0.001 0.000 0.292 380 I C -0.756 175.458 176.117 0.163 0.000 1.040 380 I CA -0.902 60.481 61.300 0.138 0.000 1.068 380 I CB 2.687 40.711 38.000 0.041 0.000 1.251 380 I HN 0.621 nan 8.210 nan 0.000 0.424 381 H N 4.238 123.347 119.070 0.066 0.000 3.016 381 H HA 0.835 5.390 4.556 -0.001 0.000 0.362 381 H C -1.738 173.615 175.328 0.042 0.000 1.233 381 H CA -0.663 55.393 56.048 0.013 0.000 1.124 381 H CB 2.127 31.858 29.762 -0.052 0.000 1.850 381 H HN 0.674 nan 8.280 nan 0.000 0.549 382 A N 2.129 124.517 122.820 -0.721 0.000 2.343 382 A HA 0.800 5.120 4.320 -0.001 0.000 0.308 382 A C -0.470 176.725 177.584 -0.648 0.000 1.092 382 A CA 0.079 51.831 52.037 -0.474 0.000 0.751 382 A CB 1.048 19.927 19.000 -0.201 0.000 1.203 382 A HN 1.072 nan 8.150 nan 0.000 0.452 383 G N 0.291 108.896 108.800 -0.326 0.000 2.550 383 G HA2 0.511 4.470 3.960 -0.001 0.000 0.293 383 G HA3 0.511 4.470 3.960 -0.001 0.000 0.293 383 G C -1.377 173.504 174.900 -0.031 0.000 1.402 383 G CA -0.576 44.443 45.100 -0.135 0.000 0.784 383 G HN 0.808 nan 8.290 nan 0.000 0.482 384 E N -0.704 119.508 120.200 0.021 0.000 2.313 384 E HA 0.514 4.863 4.350 -0.001 0.000 0.276 384 E C -0.100 176.522 176.600 0.037 0.000 1.031 384 E CA -0.527 55.889 56.400 0.027 0.000 0.857 384 E CB 1.290 31.014 29.700 0.039 0.000 1.040 384 E HN 0.749 nan 8.360 nan 0.000 0.408 385 V N 0.562 120.492 119.914 0.026 0.000 3.114 385 V HA 0.467 4.587 4.120 -0.001 0.000 0.308 385 V C -0.898 175.207 176.094 0.020 0.000 1.168 385 V CA -1.110 61.207 62.300 0.028 0.000 1.015 385 V CB 1.832 33.667 31.823 0.020 0.000 1.050 385 V HN 0.684 nan 8.190 nan 0.000 0.433 386 E N 1.534 121.746 120.200 0.021 0.000 2.194 386 E HA 0.566 4.915 4.350 -0.001 0.000 0.284 386 E C -0.905 175.698 176.600 0.004 0.000 1.035 386 E CA -0.438 55.971 56.400 0.016 0.000 0.836 386 E CB 1.904 31.617 29.700 0.022 0.000 1.070 386 E HN 0.584 nan 8.360 nan 0.000 0.401 387 V N 3.957 123.870 119.914 -0.003 0.000 2.630 387 V HA 0.484 4.603 4.120 -0.001 0.000 0.305 387 V C -0.238 175.845 176.094 -0.017 0.000 1.046 387 V CA -0.840 61.450 62.300 -0.016 0.000 0.934 387 V CB 1.587 33.397 31.823 -0.022 0.000 1.003 387 V HN 0.665 nan 8.190 nan 0.000 0.451 388 R N 2.185 122.668 120.500 -0.029 0.000 2.631 388 R HA 0.375 4.714 4.340 -0.001 0.000 0.289 388 R C -1.631 174.631 176.300 -0.064 0.000 1.303 388 R CA -0.599 55.483 56.100 -0.030 0.000 0.989 388 R CB 1.161 31.456 30.300 -0.010 0.000 1.208 388 R HN 0.833 nan 8.270 nan 0.000 0.461 389 D N 2.290 122.648 120.400 -0.070 0.000 2.443 389 D HA 0.401 5.040 4.640 -0.001 0.000 0.221 389 D C -0.040 176.189 176.300 -0.117 0.000 1.097 389 D CA -0.538 53.398 54.000 -0.107 0.000 0.865 389 D CB 1.326 42.073 40.800 -0.087 0.000 1.034 389 D HN 0.432 nan 8.370 nan 0.000 0.511 390 A N 1.966 124.667 122.820 -0.198 0.000 2.301 390 A HA 0.469 4.788 4.320 -0.001 0.000 0.287 390 A C 1.161 178.648 177.584 -0.161 0.000 1.274 390 A CA -0.646 51.292 52.037 -0.164 0.000 0.865 390 A CB 0.439 19.323 19.000 -0.194 0.000 1.324 390 A HN 0.442 nan 8.150 nan 0.000 0.508 391 S N -1.106 114.550 115.700 -0.073 0.000 2.548 391 S HA 0.011 4.481 4.470 -0.001 0.000 0.215 391 S C 1.225 175.817 174.600 -0.015 0.000 0.976 391 S CA 0.894 59.070 58.200 -0.039 0.000 0.908 391 S CB -0.349 62.851 63.200 -0.000 0.000 0.781 391 S HN 0.912 nan 8.310 nan 0.000 0.519 392 H N 0.264 119.323 119.070 -0.018 0.000 2.539 392 H HA 0.519 5.074 4.556 -0.001 0.000 0.269 392 H C 0.757 176.070 175.328 -0.025 0.000 0.980 392 H CA 0.448 56.485 56.048 -0.019 0.000 1.152 392 H CB -0.213 29.538 29.762 -0.017 0.000 1.407 392 H HN 0.253 nan 8.280 nan 0.000 0.564 393 G N -0.763 107.799 108.800 -0.397 0.000 2.353 393 G HA2 0.116 4.075 3.960 -0.001 0.000 0.424 393 G HA3 0.116 4.075 3.960 -0.001 0.000 0.424 393 G C -1.149 173.511 174.900 -0.399 0.000 1.320 393 G CA -0.533 44.381 45.100 -0.309 0.000 0.995 393 G HN 0.351 nan 8.290 nan 0.000 0.580 394 T N 1.176 115.594 114.554 -0.227 0.000 2.794 394 T HA 0.646 4.996 4.350 -0.001 0.000 0.280 394 T C -1.009 173.615 174.700 -0.127 0.000 0.987 394 T CA -0.342 61.653 62.100 -0.176 0.000 0.993 394 T CB 1.671 70.463 68.868 -0.127 0.000 0.939 394 T HN 0.508 nan 8.240 nan 0.000 0.449 395 D N 1.344 121.688 120.400 -0.093 0.000 2.248 395 D HA 0.643 5.283 4.640 -0.001 0.000 0.246 395 D C -0.885 175.393 176.300 -0.037 0.000 1.027 395 D CA -0.192 53.783 54.000 -0.041 0.000 0.853 395 D CB 1.790 42.595 40.800 0.009 0.000 1.243 395 D HN 0.194 nan 8.370 nan 0.000 0.462 396 V N 1.167 121.059 119.914 -0.035 0.000 2.709 396 V HA 0.895 5.015 4.120 -0.001 0.000 0.308 396 V C -0.609 175.474 176.094 -0.018 0.000 1.062 396 V CA -0.473 61.810 62.300 -0.029 0.000 0.901 396 V CB 1.730 33.526 31.823 -0.046 0.000 1.003 396 V HN 0.744 nan 8.190 nan 0.000 0.425 397 A N 2.924 125.741 122.820 -0.005 0.000 2.566 397 A HA 1.075 5.395 4.320 -0.001 0.000 0.292 397 A C -0.145 177.449 177.584 0.017 0.000 1.112 397 A CA -0.141 51.894 52.037 -0.004 0.000 0.707 397 A CB 2.016 21.029 19.000 0.021 0.000 1.302 397 A HN 2.244 nan 8.150 nan 0.000 0.409 398 G N -1.595 107.225 108.800 0.032 0.000 2.357 398 G HA2 0.389 4.349 3.960 -0.001 0.000 0.643 398 G HA3 0.389 4.349 3.960 -0.001 0.000 0.643 398 G C 0.541 175.537 174.900 0.161 0.000 1.358 398 G CA 0.246 45.403 45.100 0.096 0.000 0.986 398 G HN 2.057 nan 8.290 nan 0.000 0.620 399 V N 0.653 120.693 119.914 0.209 0.000 2.392 399 V HA 0.060 4.179 4.120 -0.001 0.000 0.249 399 V C 2.952 179.131 176.094 0.142 0.000 1.059 399 V CA 3.487 65.929 62.300 0.237 0.000 1.051 399 V CB -0.871 31.044 31.823 0.154 0.000 0.658 399 V HN 2.288 nan 8.190 nan 0.000 0.455 400 A N -0.435 122.463 122.820 0.131 0.000 1.940 400 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 400 A C 2.345 180.023 177.584 0.157 0.000 1.176 400 A CA 2.205 54.349 52.037 0.178 0.000 0.631 400 A CB -0.792 18.293 19.000 0.142 0.000 0.814 400 A HN 0.536 nan 8.150 nan 0.000 0.446 401 V N -0.292 119.664 119.914 0.070 0.000 2.427 401 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 401 V C 2.373 178.404 176.094 -0.105 0.000 1.051 401 V CA 1.944 64.291 62.300 0.079 0.000 1.048 401 V CB -1.050 30.742 31.823 -0.053 0.000 0.666 401 V HN 0.658 nan 8.190 nan 0.000 0.456 402 H N -0.461 118.596 119.070 -0.023 0.000 2.389 402 H HA 0.014 4.569 4.556 -0.001 0.000 0.299 402 H C 2.405 177.567 175.328 -0.276 0.000 1.081 402 H CA 1.712 57.682 56.048 -0.129 0.000 1.345 402 H CB -0.036 29.675 29.762 -0.085 0.000 1.393 402 H HN 0.368 nan 8.280 nan 0.000 0.520 403 I N 0.436 120.878 120.570 -0.214 0.000 2.179 403 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 403 I C 2.842 178.645 176.117 -0.524 0.000 1.088 403 I CA 1.157 62.152 61.300 -0.507 0.000 1.357 403 I CB -0.588 36.882 38.000 -0.882 0.000 1.051 403 I HN 0.223 nan 8.210 nan 0.000 0.409 404 G N 0.705 109.265 108.800 -0.399 0.000 2.491 404 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 404 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 404 G C 1.859 176.033 174.900 -1.211 0.000 1.180 404 G CA 0.971 45.768 45.100 -0.505 0.000 0.774 404 G HN 0.504 nan 8.290 nan 0.000 0.562 405 A N 0.343 122.194 122.820 -1.615 0.000 1.933 405 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 405 A C 2.430 179.715 177.584 -0.499 0.000 1.175 405 A CA 2.074 53.428 52.037 -1.138 0.000 0.628 405 A CB -0.368 18.279 19.000 -0.589 0.000 0.814 405 A HN 0.291 nan 8.150 nan 0.000 0.444 406 R N -0.599 119.663 120.500 -0.397 0.000 2.075 406 R HA -0.046 4.294 4.340 -0.001 0.000 0.232 406 R C 2.004 178.171 176.300 -0.222 0.000 1.126 406 R CA 1.527 57.476 56.100 -0.253 0.000 0.963 406 R CB -0.889 29.262 30.300 -0.249 0.000 0.858 406 R HN 0.323 nan 8.270 nan 0.000 0.435 407 V N -0.285 119.466 119.914 -0.272 0.000 2.343 407 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 407 V C 2.493 178.522 176.094 -0.108 0.000 1.051 407 V CA 1.864 64.058 62.300 -0.177 0.000 1.036 407 V CB -0.571 31.147 31.823 -0.175 0.000 0.654 407 V HN 0.575 nan 8.190 nan 0.000 0.451 408 C N 0.568 119.788 119.300 -0.132 0.000 2.413 408 C HA -0.152 4.307 4.460 -0.001 0.000 0.277 408 C C 3.107 178.082 174.990 -0.025 0.000 1.228 408 C CA 1.032 60.028 59.018 -0.037 0.000 1.731 408 C CB -1.269 26.471 27.740 -0.001 0.000 2.042 408 C HN 0.583 nan 8.230 nan 0.000 0.468 409 A N 0.151 122.936 122.820 -0.059 0.000 1.978 409 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 409 A C 2.100 179.670 177.584 -0.024 0.000 1.170 409 A CA 1.870 53.887 52.037 -0.033 0.000 0.636 409 A CB -0.701 18.270 19.000 -0.049 0.000 0.810 409 A HN 0.724 nan 8.150 nan 0.000 0.448 410 L N -0.772 120.430 121.223 -0.035 0.000 2.554 410 L HA 0.132 4.471 4.340 -0.001 0.000 0.226 410 L C 1.349 178.218 176.870 -0.003 0.000 1.137 410 L CA -0.009 54.819 54.840 -0.020 0.000 0.863 410 L CB -0.421 41.621 42.059 -0.028 0.000 0.985 410 L HN 0.387 nan 8.230 nan 0.000 0.451 411 A N 0.227 123.048 122.820 0.002 0.000 2.388 411 A HA 0.537 4.856 4.320 -0.001 0.000 0.257 411 A C 0.636 178.234 177.584 0.023 0.000 1.095 411 A CA 0.085 52.133 52.037 0.018 0.000 0.791 411 A CB 0.286 19.303 19.000 0.028 0.000 1.029 411 A HN 0.210 nan 8.150 nan 0.000 0.489 412 G N 1.005 109.820 108.800 0.025 0.000 2.580 412 G HA2 0.531 4.490 3.960 -0.001 0.000 0.278 412 G HA3 0.531 4.490 3.960 -0.001 0.000 0.278 412 G C -2.819 172.100 174.900 0.032 0.000 1.212 412 G CA -1.506 43.609 45.100 0.025 0.000 0.939 412 G HN 0.528 nan 8.290 nan 0.000 0.513 413 P HA 0.150 nan 4.420 nan 0.000 0.264 413 P C 0.340 177.664 177.300 0.040 0.000 1.193 413 P CA 0.482 63.608 63.100 0.042 0.000 0.763 413 P CB 1.019 32.743 31.700 0.040 0.000 0.810 414 S N -0.631 115.096 115.700 0.046 0.000 3.476 414 S HA -0.229 4.240 4.470 -0.001 0.000 0.309 414 S C 0.250 174.865 174.600 0.025 0.000 1.222 414 S CA 1.075 59.297 58.200 0.037 0.000 0.922 414 S CB -1.607 61.612 63.200 0.032 0.000 1.023 414 S HN 0.676 nan 8.310 nan 0.000 0.591 415 E N -0.116 120.101 120.200 0.029 0.000 2.202 415 E HA 0.537 4.886 4.350 -0.001 0.000 0.272 415 E C -0.691 175.925 176.600 0.026 0.000 0.951 415 E CA -0.712 55.703 56.400 0.024 0.000 0.813 415 E CB 1.469 31.186 29.700 0.029 0.000 1.151 415 E HN 0.103 nan 8.360 nan 0.000 0.398 416 V N 4.747 124.674 119.914 0.020 0.000 2.313 416 V HA 0.259 4.378 4.120 -0.001 0.000 0.278 416 V C -0.637 175.491 176.094 0.056 0.000 1.017 416 V CA -0.628 61.686 62.300 0.023 0.000 0.823 416 V CB 0.978 32.794 31.823 -0.011 0.000 1.010 416 V HN 0.494 nan 8.190 nan 0.000 0.443 417 L N 6.318 127.575 121.223 0.055 0.000 2.317 417 L HA 0.764 5.103 4.340 -0.001 0.000 0.281 417 L C -0.417 176.488 176.870 0.059 0.000 1.024 417 L CA 0.113 54.990 54.840 0.062 0.000 0.810 417 L CB 1.827 43.908 42.059 0.036 0.000 1.240 417 L HN 0.412 nan 8.230 nan 0.000 0.427 418 V N 3.252 123.204 119.914 0.063 0.000 2.823 418 V HA 0.595 4.714 4.120 -0.001 0.000 0.312 418 V C -0.251 175.840 176.094 -0.005 0.000 1.072 418 V CA -0.466 61.848 62.300 0.023 0.000 0.937 418 V CB 2.681 34.508 31.823 0.007 0.000 1.013 418 V HN 0.953 nan 8.190 nan 0.000 0.430 419 S N 2.131 117.848 115.700 0.027 0.000 2.603 419 S HA 0.149 4.618 4.470 -0.001 0.000 0.268 419 S C 1.380 176.005 174.600 0.042 0.000 1.317 419 S CA 0.215 58.462 58.200 0.078 0.000 1.012 419 S CB 1.331 64.645 63.200 0.190 0.000 0.926 419 S HN 1.171 nan 8.310 nan 0.000 0.539 420 S N 1.319 117.068 115.700 0.082 0.000 2.442 420 S HA -0.121 4.349 4.470 -0.001 0.000 0.236 420 S C 1.558 176.173 174.600 0.025 0.000 1.007 420 S CA 1.261 59.464 58.200 0.006 0.000 0.965 420 S CB -1.369 61.850 63.200 0.030 0.000 0.773 420 S HN 0.802 nan 8.310 nan 0.000 0.504 421 T N 2.228 116.867 114.554 0.141 0.000 2.746 421 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 421 T C 1.855 176.573 174.700 0.030 0.000 1.039 421 T CA 1.425 63.604 62.100 0.133 0.000 1.142 421 T CB -0.525 68.501 68.868 0.264 0.000 0.866 421 T HN 0.316 nan 8.240 nan 0.000 0.444 422 V N 1.403 121.320 119.914 0.004 0.000 2.453 422 V HA -0.103 4.016 4.120 -0.001 0.000 0.247 422 V C 2.644 178.642 176.094 -0.161 0.000 1.048 422 V CA 1.484 63.745 62.300 -0.064 0.000 1.049 422 V CB -0.598 31.190 31.823 -0.058 0.000 0.672 422 V HN 0.365 nan 8.190 nan 0.000 0.457 423 R N 0.330 120.644 120.500 -0.310 0.000 2.080 423 R HA -0.217 4.123 4.340 -0.001 0.000 0.236 423 R C 2.041 178.240 176.300 -0.170 0.000 1.137 423 R CA 2.329 58.138 56.100 -0.485 0.000 0.943 423 R CB -0.477 29.459 30.300 -0.606 0.000 0.846 423 R HN 0.485 nan 8.270 nan 0.000 0.431 424 D N 0.749 121.092 120.400 -0.095 0.000 2.116 424 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 424 D C 1.940 178.236 176.300 -0.007 0.000 0.998 424 D CA 1.166 55.148 54.000 -0.029 0.000 0.836 424 D CB -0.233 40.562 40.800 -0.009 0.000 0.951 424 D HN 0.247 nan 8.370 nan 0.000 0.449 425 I N 0.818 121.383 120.570 -0.010 0.000 2.264 425 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 425 I C 2.115 178.249 176.117 0.029 0.000 1.111 425 I CA 0.979 62.284 61.300 0.008 0.000 1.382 425 I CB -1.117 36.883 38.000 0.000 0.000 1.060 425 I HN -0.014 nan 8.210 nan 0.000 0.418 426 V N -0.957 118.983 119.914 0.043 0.000 3.170 426 V HA 0.563 4.682 4.120 -0.001 0.000 0.354 426 V C 0.921 177.083 176.094 0.112 0.000 1.350 426 V CA -0.720 61.640 62.300 0.100 0.000 1.244 426 V CB -0.920 31.013 31.823 0.183 0.000 1.222 426 V HN 0.178 nan 8.190 nan 0.000 0.478 427 A N 0.726 123.588 122.820 0.070 0.000 2.524 427 A HA 0.528 4.848 4.320 -0.001 0.000 0.250 427 A C 1.631 179.254 177.584 0.064 0.000 1.078 427 A CA 0.909 52.987 52.037 0.068 0.000 0.761 427 A CB -0.587 18.437 19.000 0.040 0.000 1.012 427 A HN 2.040 nan 8.150 nan 0.000 0.500 428 G N 1.502 110.343 108.800 0.067 0.000 2.238 428 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 428 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 428 G C 0.835 175.756 174.900 0.034 0.000 0.996 428 G CA 0.745 45.872 45.100 0.044 0.000 0.632 428 G HN 2.108 nan 8.290 nan 0.000 0.503 429 S N 0.379 116.112 115.700 0.054 0.000 2.626 429 S HA 0.457 4.927 4.470 -0.001 0.000 0.257 429 S C 1.610 176.175 174.600 -0.059 0.000 1.288 429 S CA 0.637 58.843 58.200 0.009 0.000 0.980 429 S CB 0.777 64.030 63.200 0.088 0.000 0.975 429 S HN 1.052 nan 8.310 nan 0.000 0.577 430 R N -0.559 119.811 120.500 -0.218 0.000 2.299 430 R HA 0.119 4.459 4.340 -0.001 0.000 0.197 430 R C 0.004 176.145 176.300 -0.266 0.000 0.971 430 R CA 0.073 56.032 56.100 -0.235 0.000 1.030 430 R CB -0.596 29.543 30.300 -0.268 0.000 0.932 430 R HN 0.634 nan 8.270 nan 0.000 0.477 431 H N 1.808 120.858 119.070 -0.033 0.000 2.732 431 H HA 0.262 4.818 4.556 -0.001 0.000 0.351 431 H C -0.002 175.166 175.328 -0.268 0.000 1.090 431 H CA -0.043 55.899 56.048 -0.176 0.000 1.431 431 H CB 0.716 30.391 29.762 -0.145 0.000 1.447 431 H HN -0.042 nan 8.280 nan 0.000 0.582 432 R N 2.413 122.679 120.500 -0.389 0.000 2.637 432 R HA 0.449 4.789 4.340 -0.001 0.000 0.291 432 R C -0.763 175.126 176.300 -0.684 0.000 0.963 432 R CA -0.758 55.146 56.100 -0.327 0.000 0.901 432 R CB 1.037 31.252 30.300 -0.141 0.000 1.160 432 R HN 0.389 nan 8.270 nan 0.000 0.457 433 F N -0.395 119.578 119.950 0.038 0.000 2.603 433 F HA 0.691 5.217 4.527 -0.001 0.000 0.317 433 F C 0.008 175.822 175.800 0.023 0.000 1.066 433 F CA -1.185 56.832 58.000 0.028 0.000 0.941 433 F CB 1.935 40.953 39.000 0.029 0.000 1.291 433 F HN 0.488 nan 8.300 nan 0.000 0.472 434 A N 1.147 124.088 122.820 0.202 0.000 2.291 434 A HA 0.482 4.801 4.320 -0.001 0.000 0.311 434 A C -0.726 176.933 177.584 0.125 0.000 1.224 434 A CA -0.547 51.563 52.037 0.121 0.000 0.821 434 A CB 0.655 19.699 19.000 0.074 0.000 1.172 434 A HN 0.761 nan 8.150 nan 0.000 0.494 435 E N 2.919 123.177 120.200 0.098 0.000 2.152 435 E HA 0.236 4.586 4.350 -0.001 0.000 0.285 435 E C 0.058 176.689 176.600 0.052 0.000 1.043 435 E CA -0.279 56.165 56.400 0.072 0.000 0.839 435 E CB 0.492 30.224 29.700 0.054 0.000 1.069 435 E HN 0.663 nan 8.360 nan 0.000 0.399 436 R N 1.721 122.251 120.500 0.050 0.000 2.580 436 R HA 0.302 4.642 4.340 -0.001 0.000 0.267 436 R C 0.645 176.965 176.300 0.033 0.000 1.125 436 R CA -0.188 55.935 56.100 0.039 0.000 1.188 436 R CB 0.523 30.846 30.300 0.038 0.000 1.155 436 R HN 0.556 nan 8.270 nan 0.000 0.586 437 G N 0.176 108.992 108.800 0.027 0.000 2.667 437 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.250 437 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.250 437 G C -0.557 174.358 174.900 0.025 0.000 1.212 437 G CA -0.344 44.768 45.100 0.021 0.000 0.874 437 G HN 0.596 nan 8.290 nan 0.000 0.561 438 E N -0.642 119.566 120.200 0.015 0.000 2.366 438 E HA 0.418 4.768 4.350 -0.001 0.000 0.266 438 E C 0.381 176.994 176.600 0.021 0.000 1.051 438 E CA -0.267 56.141 56.400 0.014 0.000 0.884 438 E CB 0.438 30.128 29.700 -0.017 0.000 1.006 438 E HN 0.630 nan 8.360 nan 0.000 0.417 439 Q N 1.761 121.586 119.800 0.042 0.000 2.738 439 Q HA 0.233 4.572 4.340 -0.001 0.000 0.301 439 Q C -1.626 174.430 176.000 0.093 0.000 0.901 439 Q CA -1.076 54.758 55.803 0.051 0.000 0.756 439 Q CB 0.929 29.699 28.738 0.053 0.000 1.463 439 Q HN 0.589 nan 8.270 nan 0.000 0.432 440 E N 1.146 121.398 120.200 0.086 0.000 2.166 440 E HA 0.498 4.847 4.350 -0.001 0.000 0.275 440 E C -0.965 175.709 176.600 0.123 0.000 0.941 440 E CA -0.979 55.500 56.400 0.131 0.000 0.784 440 E CB 1.244 30.987 29.700 0.072 0.000 1.115 440 E HN 0.318 nan 8.360 nan 0.000 0.399 441 L N 3.466 124.792 121.223 0.172 0.000 2.282 441 L HA 0.216 4.555 4.340 -0.001 0.000 0.287 441 L C 0.449 177.338 176.870 0.032 0.000 1.075 441 L CA -0.197 54.667 54.840 0.041 0.000 0.839 441 L CB 0.204 42.211 42.059 -0.086 0.000 1.219 441 L HN 0.642 nan 8.230 nan 0.000 0.434 442 K N 2.503 122.911 120.400 0.014 0.000 2.491 442 K HA 0.256 4.575 4.320 -0.001 0.000 0.279 442 K C 0.997 177.588 176.600 -0.015 0.000 1.026 442 K CA 1.073 57.363 56.287 0.006 0.000 1.070 442 K CB 0.122 32.620 32.500 -0.002 0.000 0.887 442 K HN 0.845 nan 8.250 nan 0.000 0.481 443 G N 1.840 110.633 108.800 -0.012 0.000 2.148 443 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.203 443 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.203 443 G C -0.602 174.276 174.900 -0.036 0.000 0.993 443 G CA -0.183 44.893 45.100 -0.041 0.000 0.661 443 G HN 0.541 nan 8.290 nan 0.000 0.518 444 V N 0.568 120.495 119.914 0.021 0.000 2.932 444 V HA 0.613 4.733 4.120 -0.001 0.000 0.307 444 V C -2.221 173.973 176.094 0.165 0.000 1.147 444 V CA -1.490 60.856 62.300 0.076 0.000 0.951 444 V CB 2.432 34.283 31.823 0.046 0.000 1.031 444 V HN 0.147 nan 8.190 nan 0.000 0.426 445 P HA 0.550 nan 4.420 nan 0.000 0.275 445 P C 0.219 177.645 177.300 0.210 0.000 1.227 445 P CA 0.972 64.168 63.100 0.160 0.000 0.781 445 P CB 0.664 32.443 31.700 0.133 0.000 0.906 446 G N 1.762 110.586 108.800 0.041 0.000 2.796 446 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.571 446 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.571 446 G C -1.176 173.572 174.900 -0.253 0.000 1.370 446 G CA -0.957 44.043 45.100 -0.167 0.000 0.856 446 G HN 0.656 nan 8.290 nan 0.000 0.538 447 R N -0.998 119.183 120.500 -0.531 0.000 2.494 447 R HA 0.565 4.904 4.340 -0.001 0.000 0.305 447 R C -1.248 174.614 176.300 -0.730 0.000 0.959 447 R CA -0.592 55.260 56.100 -0.412 0.000 0.864 447 R CB 1.698 31.866 30.300 -0.219 0.000 1.159 447 R HN 0.476 nan 8.270 nan 0.000 0.446 448 W N 1.959 123.236 121.300 -0.038 0.000 2.632 448 W HA 0.483 5.142 4.660 -0.001 0.000 0.328 448 W C 0.193 176.689 176.519 -0.039 0.000 1.044 448 W CA -0.863 56.455 57.345 -0.046 0.000 1.225 448 W CB 1.196 30.610 29.460 -0.077 0.000 1.396 448 W HN 0.206 nan 8.180 nan 0.000 0.499 449 R N 2.901 123.489 120.500 0.147 0.000 2.294 449 R HA 0.603 4.942 4.340 -0.001 0.000 0.319 449 R C -0.697 175.663 176.300 0.100 0.000 0.984 449 R CA -0.819 55.332 56.100 0.085 0.000 0.861 449 R CB 1.027 31.346 30.300 0.032 0.000 1.104 449 R HN 0.403 nan 8.270 nan 0.000 0.451 450 L N 3.007 124.274 121.223 0.074 0.000 2.317 450 L HA 0.528 4.867 4.340 -0.001 0.000 0.281 450 L C -0.544 176.354 176.870 0.046 0.000 1.024 450 L CA -0.925 53.946 54.840 0.053 0.000 0.810 450 L CB 1.797 43.880 42.059 0.041 0.000 1.240 450 L HN 0.672 nan 8.230 nan 0.000 0.427 451 C N 2.412 121.735 119.300 0.039 0.000 2.408 451 C HA 0.566 5.026 4.460 -0.001 0.000 0.321 451 C C 0.265 175.366 174.990 0.185 0.000 1.245 451 C CA -0.968 58.105 59.018 0.090 0.000 1.523 451 C CB 1.298 29.038 27.740 -0.000 0.000 2.178 451 C HN 0.462 nan 8.230 nan 0.000 0.488 452 V N 4.475 124.507 119.914 0.197 0.000 2.465 452 V HA 0.244 4.364 4.120 -0.001 0.000 0.279 452 V C 0.586 176.800 176.094 0.200 0.000 1.045 452 V CA -0.276 62.124 62.300 0.167 0.000 0.938 452 V CB 0.962 32.839 31.823 0.090 0.000 0.986 452 V HN 0.801 nan 8.190 nan 0.000 0.467 456 D N -0.348 120.038 120.400 -0.024 0.000 3.105 456 D HA 0.101 4.740 4.640 -0.001 0.000 0.291 456 D C -0.399 175.896 176.300 -0.009 0.000 1.218 456 D CA 1.122 55.112 54.000 -0.016 0.000 1.029 456 D CB 0.360 41.153 40.800 -0.012 0.000 1.207 456 D HN 0.495 nan 8.370 nan 0.000 0.437 457 D N 0.000 120.397 120.400 -0.005 0.000 6.856 457 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 457 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 457 D CB 0.000 40.800 40.800 0.000 0.000 0.688 457 D HN 0.000 nan 8.370 nan 0.000 0.683