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 1ek3_1_B DATA FIRST_RESID 301 DATA SEQUENCE DIVMTQSPDS LAVSPGERAT INcKSSSFDT NTLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASSRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSTPPTFGG DATA SEQUENCE GTKVEIKR 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 301 D HA 0.000 nan 4.640 nan 0.000 0.175 301 D C 0.000 176.307 176.300 0.012 0.000 2.045 301 D CA 0.000 54.011 54.000 0.018 0.000 0.868 301 D CB 0.000 40.809 40.800 0.015 0.000 0.688 302 I N 0.631 121.209 120.570 0.014 0.000 2.496 302 I HA 0.416 4.586 4.170 0.000 0.000 0.285 302 I C 0.158 176.278 176.117 0.004 0.000 1.080 302 I CA -0.582 60.718 61.300 0.000 0.000 1.404 302 I CB 1.474 39.472 38.000 -0.003 0.000 1.403 302 I HN 0.390 nan 8.210 nan 0.000 0.539 303 V N 7.486 127.404 119.914 0.007 0.000 2.370 303 V HA 0.355 4.475 4.120 0.000 0.000 0.279 303 V C 0.182 176.291 176.094 0.025 0.000 1.029 303 V CA -0.554 61.757 62.300 0.018 0.000 0.870 303 V CB 1.382 33.218 31.823 0.022 0.000 0.984 303 V HN 0.555 nan 8.190 nan 0.000 0.451 304 M N 4.103 123.722 119.600 0.031 0.000 2.114 304 M HA 0.456 4.936 4.480 0.000 0.000 0.332 304 M C -0.322 176.019 176.300 0.067 0.000 1.014 304 M CA -0.147 55.177 55.300 0.040 0.000 0.956 304 M CB 1.316 33.930 32.600 0.022 0.000 1.551 304 M HN 0.545 nan 8.290 nan 0.000 0.427 305 T N 3.700 118.302 114.554 0.080 0.000 2.812 305 T HA 0.526 4.876 4.350 0.000 0.000 0.282 305 T C -0.128 174.645 174.700 0.121 0.000 0.990 305 T CA -0.682 61.474 62.100 0.093 0.000 0.960 305 T CB 1.816 70.731 68.868 0.078 0.000 0.948 305 T HN 0.501 nan 8.240 nan 0.000 0.438 306 Q N 1.332 121.214 119.800 0.137 0.000 2.226 306 Q HA 0.751 5.091 4.340 0.000 0.000 0.256 306 Q C -0.531 175.554 176.000 0.141 0.000 0.962 306 Q CA -0.900 55.007 55.803 0.174 0.000 0.887 306 Q CB 2.045 30.910 28.738 0.211 0.000 1.282 306 Q HN 0.579 nan 8.270 nan 0.000 0.449 307 S N 1.559 117.348 115.700 0.148 0.000 2.614 307 S HA 0.538 5.008 4.470 0.000 0.000 0.275 307 S C -2.656 172.003 174.600 0.099 0.000 1.161 307 S CA -1.239 57.025 58.200 0.106 0.000 0.969 307 S CB 1.372 64.625 63.200 0.089 0.000 1.059 307 S HN 0.407 nan 8.310 nan 0.000 0.482 308 P HA 0.435 nan 4.420 nan 0.000 0.293 308 P C -0.207 177.136 177.300 0.071 0.000 1.304 308 P CA -0.223 62.915 63.100 0.063 0.000 0.767 308 P CB 0.805 32.532 31.700 0.044 0.000 1.247 309 D N -1.399 119.036 120.400 0.058 0.000 2.249 309 D HA 0.050 4.690 4.640 0.000 0.000 0.205 309 D C 0.235 176.562 176.300 0.045 0.000 0.962 309 D CA 1.250 55.284 54.000 0.055 0.000 0.860 309 D CB 0.241 41.069 40.800 0.047 0.000 0.955 309 D HN 0.241 nan 8.370 nan 0.000 0.505 310 S N -0.566 115.158 115.700 0.040 0.000 2.541 310 S HA 0.630 5.100 4.470 0.000 0.000 0.271 310 S C -1.072 173.547 174.600 0.032 0.000 1.133 310 S CA -0.870 57.351 58.200 0.035 0.000 0.876 310 S CB 2.449 65.665 63.200 0.026 0.000 1.105 310 S HN 0.150 nan 8.310 nan 0.000 0.470 311 L N -0.773 120.469 121.223 0.030 0.000 2.622 311 L HA 1.099 5.439 4.340 0.000 0.000 0.258 311 L C -1.211 175.668 176.870 0.015 0.000 0.996 311 L CA -0.881 53.970 54.840 0.019 0.000 0.858 311 L CB 1.259 43.325 42.059 0.012 0.000 1.449 311 L HN 0.792 nan 8.230 nan 0.000 0.411 312 A N 1.357 124.181 122.820 0.006 0.000 2.455 312 A HA 0.942 5.262 4.320 0.000 0.000 0.300 312 A C -0.846 176.734 177.584 -0.007 0.000 1.040 312 A CA -0.088 51.951 52.037 0.003 0.000 0.697 312 A CB 1.799 20.803 19.000 0.007 0.000 1.265 312 A HN 2.060 nan 8.150 nan 0.000 0.407 313 V N -0.558 119.348 119.914 -0.013 0.000 3.130 313 V HA 0.849 4.969 4.120 0.000 0.000 0.310 313 V C 0.083 176.165 176.094 -0.020 0.000 1.158 313 V CA -0.747 61.540 62.300 -0.022 0.000 1.029 313 V CB 1.373 33.174 31.823 -0.037 0.000 1.057 313 V HN 0.891 nan 8.190 nan 0.000 0.436 314 S N 2.356 118.043 115.700 -0.021 0.000 2.584 314 S HA 0.431 4.901 4.470 0.000 0.000 0.270 314 S C -2.451 172.134 174.600 -0.024 0.000 1.346 314 S CA -0.381 57.808 58.200 -0.019 0.000 1.018 314 S CB 0.241 63.431 63.200 -0.018 0.000 0.899 314 S HN 0.834 nan 8.310 nan 0.000 0.542 315 P HA 0.194 nan 4.420 nan 0.000 0.265 315 P C 0.937 178.218 177.300 -0.032 0.000 1.193 315 P CA 0.928 64.014 63.100 -0.023 0.000 0.765 315 P CB 0.176 31.867 31.700 -0.015 0.000 0.823 316 G N 0.992 109.766 108.800 -0.043 0.000 2.225 316 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 316 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 316 G C 0.222 175.087 174.900 -0.058 0.000 0.988 316 G CA -0.162 44.908 45.100 -0.050 0.000 0.625 316 G HN 0.502 nan 8.290 nan 0.000 0.527 317 E N 0.201 120.366 120.200 -0.057 0.000 2.280 317 E HA 0.465 4.815 4.350 0.000 0.000 0.264 317 E C 0.618 177.168 176.600 -0.083 0.000 1.064 317 E CA -0.843 55.521 56.400 -0.060 0.000 0.900 317 E CB 0.797 30.469 29.700 -0.047 0.000 1.123 317 E HN 0.426 nan 8.360 nan 0.000 0.418 318 R N 0.348 120.798 120.500 -0.083 0.000 2.390 318 R HA 0.461 4.801 4.340 0.000 0.000 0.291 318 R C -0.962 175.275 176.300 -0.104 0.000 1.070 318 R CA -0.168 55.869 56.100 -0.105 0.000 1.014 318 R CB 0.593 30.837 30.300 -0.092 0.000 1.007 318 R HN 0.486 nan 8.270 nan 0.000 0.466 319 A N 2.661 125.398 122.820 -0.139 0.000 2.355 319 A HA 0.479 4.799 4.320 0.000 0.000 0.317 319 A C -0.707 176.784 177.584 -0.156 0.000 1.094 319 A CA -0.644 51.313 52.037 -0.133 0.000 0.764 319 A CB 1.612 20.522 19.000 -0.150 0.000 1.230 319 A HN 0.778 nan 8.150 nan 0.000 0.448 320 T N -0.091 114.393 114.554 -0.116 0.000 2.848 320 T HA 0.736 5.086 4.350 0.000 0.000 0.285 320 T C -0.666 173.985 174.700 -0.083 0.000 0.995 320 T CA -0.367 61.664 62.100 -0.115 0.000 0.970 320 T CB 0.613 69.438 68.868 -0.072 0.000 0.976 320 T HN 0.430 nan 8.240 nan 0.000 0.441 321 I N 2.999 123.502 120.570 -0.111 0.000 2.465 321 I HA 0.445 4.615 4.170 0.000 0.000 0.291 321 I C -0.286 175.902 176.117 0.118 0.000 1.014 321 I CA -0.954 60.343 61.300 -0.006 0.000 1.093 321 I CB 2.077 40.058 38.000 -0.032 0.000 1.267 321 I HN 0.686 nan 8.210 nan 0.000 0.431 322 N N 4.654 123.478 118.700 0.206 0.000 2.456 322 N HA 0.589 5.329 4.740 0.000 0.000 0.296 322 N C -1.465 174.273 175.510 0.379 0.000 1.102 322 N CA -0.288 52.928 53.050 0.277 0.000 0.924 322 N CB 1.717 40.303 38.487 0.165 0.000 1.186 322 N HN 0.685 nan 8.380 nan 0.000 0.492 323 c N 3.226 122.075 118.600 0.415 0.000 2.608 323 c HA 0.603 5.173 4.570 0.000 0.000 0.325 323 c C -1.237 173.023 174.090 0.283 0.000 1.147 323 c CA -0.840 55.677 56.329 0.312 0.000 1.359 323 c CB 0.013 42.640 42.510 0.195 0.000 1.912 323 c HN 0.871 nan 8.230 nan 0.000 0.466 324 K N 3.673 124.188 120.400 0.192 0.000 2.324 324 K HA 0.662 4.982 4.320 0.000 0.000 0.253 324 K C -0.816 175.865 176.600 0.135 0.000 0.932 324 K CA -0.027 56.360 56.287 0.167 0.000 0.799 324 K CB 1.763 34.327 32.500 0.107 0.000 1.154 324 K HN 0.733 nan 8.250 nan 0.000 0.425 325 S N 1.409 117.201 115.700 0.153 0.000 2.475 325 S HA 0.135 4.605 4.470 0.000 0.000 0.298 325 S C 0.617 175.250 174.600 0.056 0.000 1.119 325 S CA -0.623 57.634 58.200 0.094 0.000 1.085 325 S CB 1.170 64.441 63.200 0.118 0.000 1.028 325 S HN 0.676 nan 8.310 nan 0.000 0.489 326 S N 3.149 118.863 115.700 0.024 0.000 2.727 326 S HA 0.028 4.498 4.470 0.000 0.000 0.226 326 S C 0.939 175.529 174.600 -0.016 0.000 0.963 326 S CA 0.177 58.381 58.200 0.006 0.000 0.950 326 S CB -0.243 62.958 63.200 0.002 0.000 0.779 326 S HN 0.491 nan 8.310 nan 0.000 0.532 327 S N 1.021 116.448 115.700 -0.456 0.000 2.597 327 S HA 0.396 4.866 4.470 0.000 0.000 0.224 327 S C -0.154 174.254 174.600 -0.320 0.000 0.955 327 S CA -0.511 57.476 58.200 -0.355 0.000 0.933 327 S CB -0.233 62.763 63.200 -0.341 0.000 0.788 327 S HN 0.498 nan 8.310 nan 0.000 0.488 328 F N 2.497 122.424 119.950 -0.039 0.000 2.375 328 F HA 0.247 4.774 4.527 -0.000 0.000 0.313 328 F C 1.584 177.332 175.800 -0.088 0.000 1.176 328 F CA -1.614 56.339 58.000 -0.077 0.000 1.142 328 F CB 0.368 39.298 39.000 -0.115 0.000 1.275 328 F HN 0.074 nan 8.300 nan 0.000 0.544 329 D N -1.867 118.594 120.400 0.102 0.000 2.349 329 D HA -0.028 4.612 4.640 0.000 0.000 0.215 329 D C 0.411 176.686 176.300 -0.042 0.000 1.016 329 D CA 0.256 54.263 54.000 0.012 0.000 0.870 329 D CB -1.125 39.669 40.800 -0.009 0.000 0.917 329 D HN 0.455 nan 8.370 nan 0.000 0.524 330 T N -0.826 113.646 114.554 -0.137 0.000 2.897 330 T HA 0.281 4.631 4.350 0.000 0.000 0.294 330 T C 0.168 174.834 174.700 -0.057 0.000 1.004 330 T CA -0.824 61.095 62.100 -0.303 0.000 1.106 330 T CB 1.420 69.677 68.868 -1.019 0.000 0.949 330 T HN -0.093 nan 8.240 nan 0.000 0.520 331 N N 1.846 120.588 118.700 0.070 0.000 2.405 331 N HA 0.272 5.013 4.740 0.000 0.000 0.299 331 N C 0.059 175.616 175.510 0.078 0.000 1.075 331 N CA -0.524 52.603 53.050 0.129 0.000 0.884 331 N CB 1.874 40.522 38.487 0.268 0.000 1.194 331 N HN 0.863 nan 8.380 nan 0.000 0.491 332 T N -0.053 114.409 114.554 -0.154 0.000 4.098 332 T HA 0.216 4.566 4.350 0.000 0.000 0.291 332 T C 0.064 174.247 174.700 -0.863 0.000 1.440 332 T CA -0.446 61.187 62.100 -0.778 0.000 1.164 332 T CB -0.459 68.021 68.868 -0.647 0.000 1.313 332 T HN 0.176 nan 8.240 nan 0.000 0.951 333 L N 2.070 123.021 121.223 -0.453 0.000 2.409 333 L HA 0.844 5.184 4.340 0.000 0.000 0.272 333 L C -0.965 175.915 176.870 0.016 0.000 0.980 333 L CA -0.577 54.028 54.840 -0.392 0.000 0.826 333 L CB 1.370 42.850 42.059 -0.965 0.000 1.268 333 L HN 0.574 nan 8.230 nan 0.000 0.407 334 A N 4.251 127.126 122.820 0.092 0.000 2.430 334 A HA 0.857 5.177 4.320 0.000 0.000 0.300 334 A C -2.165 175.441 177.584 0.037 0.000 1.124 334 A CA -0.542 51.624 52.037 0.215 0.000 0.766 334 A CB 1.245 20.467 19.000 0.369 0.000 1.328 334 A HN 0.743 nan 8.150 nan 0.000 0.424 335 W N -0.477 120.976 121.300 0.255 0.000 2.785 335 W HA 0.676 5.336 4.660 0.000 0.000 0.333 335 W C -1.326 175.350 176.519 0.261 0.000 1.062 335 W CA 0.058 57.595 57.345 0.320 0.000 1.233 335 W CB 1.700 31.292 29.460 0.220 0.000 1.413 335 W HN 0.612 nan 8.180 nan 0.000 0.489 336 Y N 1.016 121.615 120.300 0.497 0.000 2.570 336 Y HA 0.411 4.961 4.550 -0.000 0.000 0.345 336 Y C -0.189 175.853 175.900 0.237 0.000 1.014 336 Y CA -1.483 56.809 58.100 0.320 0.000 1.063 336 Y CB 2.289 40.933 38.460 0.307 0.000 1.272 336 Y HN 0.290 nan 8.280 nan 0.000 0.477 337 Q N 2.249 122.159 119.800 0.183 0.000 2.333 337 Q HA 0.380 4.720 4.340 0.000 0.000 0.267 337 Q C -1.564 174.372 176.000 -0.106 0.000 1.012 337 Q CA -0.855 54.846 55.803 -0.170 0.000 0.824 337 Q CB 1.905 30.508 28.738 -0.226 0.000 1.290 337 Q HN 0.795 nan 8.270 nan 0.000 0.449 338 Q N 3.838 123.510 119.800 -0.213 0.000 2.327 338 Q HA 0.329 4.669 4.340 0.000 0.000 0.270 338 Q C -1.182 174.737 176.000 -0.135 0.000 1.022 338 Q CA -0.783 54.966 55.803 -0.091 0.000 0.773 338 Q CB 1.199 29.964 28.738 0.045 0.000 1.251 338 Q HN 0.403 nan 8.270 nan 0.000 0.457 339 K N 3.422 123.772 120.400 -0.083 0.000 2.090 339 K HA 0.460 4.780 4.320 0.000 0.000 0.250 339 K C -2.484 174.092 176.600 -0.040 0.000 1.004 339 K CA -2.086 54.163 56.287 -0.064 0.000 0.919 339 K CB 0.511 32.987 32.500 -0.040 0.000 1.045 339 K HN 0.517 nan 8.250 nan 0.000 0.471 340 P HA -0.015 nan 4.420 nan 0.000 0.262 340 P C 0.505 177.796 177.300 -0.014 0.000 1.182 340 P CA 0.896 63.984 63.100 -0.019 0.000 0.761 340 P CB 0.247 31.939 31.700 -0.013 0.000 0.795 341 G N 1.727 110.520 108.800 -0.012 0.000 2.189 341 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 341 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 341 G C 0.087 174.980 174.900 -0.012 0.000 0.975 341 G CA -0.022 45.072 45.100 -0.010 0.000 0.644 341 G HN 0.579 nan 8.290 nan 0.000 0.537 342 Q N 0.157 119.949 119.800 -0.014 0.000 2.297 342 Q HA 0.597 4.938 4.340 0.000 0.000 0.269 342 Q C -2.353 173.636 176.000 -0.018 0.000 1.051 342 Q CA -1.957 53.838 55.803 -0.014 0.000 0.869 342 Q CB 2.545 31.275 28.738 -0.014 0.000 1.346 342 Q HN 0.266 nan 8.270 nan 0.000 0.457 343 P HA 0.278 nan 4.420 nan 0.000 0.281 343 P C -2.682 174.611 177.300 -0.013 0.000 1.264 343 P CA -1.745 61.336 63.100 -0.032 0.000 0.824 343 P CB 0.335 32.024 31.700 -0.019 0.000 1.092 344 P HA 0.209 nan 4.420 nan 0.000 0.275 344 P C -0.648 176.802 177.300 0.250 0.000 1.227 344 P CA 0.147 63.280 63.100 0.055 0.000 0.781 344 P CB 0.857 32.435 31.700 -0.203 0.000 0.906 345 K N 1.833 122.395 120.400 0.269 0.000 2.259 345 K HA 0.391 4.711 4.320 0.000 0.000 0.252 345 K C -0.311 176.307 176.600 0.031 0.000 0.936 345 K CA -1.226 55.171 56.287 0.183 0.000 0.810 345 K CB 1.596 34.120 32.500 0.040 0.000 1.143 345 K HN 0.289 nan 8.250 nan 0.000 0.427 346 L N 3.620 124.683 121.223 -0.267 0.000 2.499 346 L HA 0.006 4.346 4.340 0.000 0.000 0.273 346 L C 0.131 176.810 176.870 -0.319 0.000 1.195 346 L CA 0.819 55.243 54.840 -0.694 0.000 0.882 346 L CB 0.109 41.837 42.059 -0.550 0.000 1.133 346 L HN 0.753 nan 8.230 nan 0.000 0.483 347 L N 4.811 125.880 121.223 -0.257 0.000 2.588 347 L HA 0.379 4.719 4.340 0.000 0.000 0.194 347 L C 0.075 176.935 176.870 -0.017 0.000 1.070 347 L CA 0.005 54.772 54.840 -0.123 0.000 0.852 347 L CB 0.249 42.252 42.059 -0.093 0.000 1.199 347 L HN 0.454 nan 8.230 nan 0.000 0.486 348 I N -0.655 119.960 120.570 0.076 0.000 2.647 348 I HA 0.272 4.442 4.170 0.000 0.000 0.295 348 I C -1.338 174.895 176.117 0.194 0.000 1.078 348 I CA -0.879 60.502 61.300 0.134 0.000 1.048 348 I CB 2.357 40.497 38.000 0.233 0.000 1.239 348 I HN -0.027 nan 8.210 nan 0.000 0.421 349 Y N 2.086 122.438 120.300 0.087 0.000 2.602 349 Y HA 0.571 5.121 4.550 0.000 0.000 0.342 349 Y C -0.721 175.354 175.900 0.292 0.000 1.029 349 Y CA -1.761 56.393 58.100 0.090 0.000 1.080 349 Y CB 0.636 38.976 38.460 -0.200 0.000 1.284 349 Y HN 0.594 nan 8.280 nan 0.000 0.485 350 W N 1.517 123.035 121.300 0.364 0.000 5.538 350 W HA -0.265 4.395 4.660 -0.000 0.000 0.377 350 W C 1.180 177.768 176.519 0.114 0.000 1.406 350 W CA 2.373 59.838 57.345 0.201 0.000 0.940 350 W CB -1.910 27.653 29.460 0.171 0.000 2.536 350 W HN 1.567 nan 8.180 nan 0.000 1.504 351 A N -2.344 120.680 122.820 0.339 0.000 2.617 351 A HA -0.425 3.896 4.320 0.000 0.000 0.236 351 A C 1.742 179.523 177.584 0.328 0.000 0.514 351 A CA 4.081 56.330 52.037 0.354 0.000 1.126 351 A CB -1.955 17.310 19.000 0.441 0.000 1.393 351 A HN 1.456 nan 8.150 nan 0.000 0.693 352 S N -2.127 113.695 115.700 0.203 0.000 2.728 352 S HA 0.502 4.972 4.470 0.000 0.000 0.257 352 S C 0.354 174.953 174.600 -0.002 0.000 1.060 352 S CA 0.922 59.192 58.200 0.116 0.000 1.126 352 S CB 0.174 63.439 63.200 0.109 0.000 1.099 352 S HN 1.012 nan 8.310 nan 0.000 0.617 353 S N 2.960 118.566 115.700 -0.155 0.000 2.474 353 S HA 0.391 4.861 4.470 0.000 0.000 0.276 353 S C 0.050 174.393 174.600 -0.429 0.000 1.227 353 S CA -0.550 57.410 58.200 -0.400 0.000 1.050 353 S CB 0.484 63.174 63.200 -0.850 0.000 0.939 353 S HN 0.376 nan 8.310 nan 0.000 0.490 354 R N 1.991 122.403 120.500 -0.147 0.000 2.438 354 R HA 0.194 4.534 4.340 0.000 0.000 0.287 354 R C 0.224 176.570 176.300 0.076 0.000 1.077 354 R CA -0.548 55.540 56.100 -0.020 0.000 1.034 354 R CB 0.512 30.831 30.300 0.031 0.000 0.993 354 R HN 0.533 nan 8.270 nan 0.000 0.459 355 E N 1.488 121.756 120.200 0.113 0.000 2.383 355 E HA -0.012 4.338 4.350 0.000 0.000 0.264 355 E C -0.540 176.098 176.600 0.063 0.000 1.050 355 E CA 0.038 56.517 56.400 0.132 0.000 0.896 355 E CB 0.949 30.670 29.700 0.035 0.000 0.982 355 E HN 0.411 nan 8.360 nan 0.000 0.424 356 S N 2.728 118.457 115.700 0.049 0.000 2.563 356 S HA 0.324 4.794 4.470 0.000 0.000 0.294 356 S C 1.048 175.656 174.600 0.014 0.000 1.279 356 S CA 1.056 59.273 58.200 0.030 0.000 1.069 356 S CB -0.417 62.791 63.200 0.014 0.000 0.828 356 S HN 1.009 nan 8.310 nan 0.000 0.497 357 G N 2.872 111.684 108.800 0.021 0.000 2.213 357 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 357 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 357 G C 0.071 174.985 174.900 0.023 0.000 0.991 357 G CA -0.011 45.100 45.100 0.017 0.000 0.629 357 G HN 1.027 nan 8.290 nan 0.000 0.517 358 V N 2.889 122.817 119.914 0.023 0.000 2.488 358 V HA 0.418 4.538 4.120 0.000 0.000 0.277 358 V C -1.172 174.991 176.094 0.115 0.000 1.046 358 V CA -1.158 61.159 62.300 0.028 0.000 0.986 358 V CB 1.082 32.894 31.823 -0.018 0.000 0.989 358 V HN 0.181 nan 8.190 nan 0.000 0.475 359 P HA 0.166 nan 4.420 nan 0.000 0.265 359 P C 0.856 178.287 177.300 0.218 0.000 1.187 359 P CA 0.678 63.913 63.100 0.225 0.000 0.766 359 P CB 0.435 32.313 31.700 0.298 0.000 0.820 360 D N 2.687 123.149 120.400 0.103 0.000 2.309 360 D HA -0.185 4.455 4.640 0.000 0.000 0.212 360 D C 1.549 177.857 176.300 0.014 0.000 0.968 360 D CA 1.191 55.227 54.000 0.061 0.000 0.882 360 D CB -0.644 40.172 40.800 0.027 0.000 0.918 360 D HN 0.587 nan 8.370 nan 0.000 0.503 361 R N -1.389 119.081 120.500 -0.050 0.000 2.328 361 R HA 0.137 4.477 4.340 0.000 0.000 0.207 361 R C -0.317 175.776 176.300 -0.346 0.000 1.056 361 R CA 0.159 56.128 56.100 -0.218 0.000 1.016 361 R CB -0.420 29.690 30.300 -0.317 0.000 0.872 361 R HN 0.343 nan 8.270 nan 0.000 0.471 362 F N 2.116 122.030 119.950 -0.061 0.000 2.391 362 F HA 0.299 4.826 4.527 0.000 0.000 0.359 362 F C 0.194 175.941 175.800 -0.088 0.000 1.122 362 F CA -0.460 57.485 58.000 -0.092 0.000 1.120 362 F CB 1.667 40.636 39.000 -0.051 0.000 1.142 362 F HN 0.054 nan 8.300 nan 0.000 0.483 363 S N 1.760 117.472 115.700 0.020 0.000 2.540 363 S HA 0.903 5.373 4.470 0.000 0.000 0.275 363 S C -0.609 173.956 174.600 -0.060 0.000 1.123 363 S CA -0.867 57.330 58.200 -0.004 0.000 0.907 363 S CB 1.733 64.920 63.200 -0.020 0.000 1.081 363 S HN 0.833 nan 8.310 nan 0.000 0.476 364 G N 0.746 109.551 108.800 0.008 0.000 2.448 364 G HA2 0.721 4.681 3.960 0.000 0.000 0.324 364 G HA3 0.721 4.681 3.960 0.000 0.000 0.324 364 G C -0.591 174.397 174.900 0.146 0.000 1.203 364 G CA -0.592 44.544 45.100 0.061 0.000 0.954 364 G HN 1.488 nan 8.290 nan 0.000 0.480 365 S N -0.646 115.178 115.700 0.207 0.000 2.651 365 S HA 0.952 5.422 4.470 0.000 0.000 0.279 365 S C -0.090 174.657 174.600 0.244 0.000 1.148 365 S CA -0.105 58.202 58.200 0.179 0.000 0.837 365 S CB 1.763 65.012 63.200 0.081 0.000 1.138 365 S HN 2.596 nan 8.310 nan 0.000 0.478 366 G N -0.254 108.611 108.800 0.109 0.000 2.515 366 G HA2 0.400 4.360 3.960 0.000 0.000 0.686 366 G HA3 0.400 4.360 3.960 0.000 0.000 0.686 366 G C -0.643 174.158 174.900 -0.166 0.000 1.274 366 G CA -0.240 44.795 45.100 -0.108 0.000 0.874 366 G HN 1.830 nan 8.290 nan 0.000 0.631 367 S N -0.303 115.123 115.700 -0.456 0.000 2.542 367 S HA 0.871 5.341 4.470 0.000 0.000 0.276 367 S C 0.842 175.248 174.600 -0.322 0.000 1.148 367 S CA 1.406 59.475 58.200 -0.217 0.000 0.886 367 S CB 1.032 64.210 63.200 -0.036 0.000 1.109 367 S HN 3.001 nan 8.310 nan 0.000 0.458 368 G N 3.014 111.771 108.800 -0.072 0.000 3.692 368 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 368 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 368 G C 0.866 175.789 174.900 0.039 0.000 1.733 368 G CA 1.104 46.185 45.100 -0.032 0.000 1.144 368 G HN 1.901 nan 8.290 nan 0.000 0.602 369 T N -1.982 112.506 114.554 -0.110 0.000 2.958 369 T HA 0.465 4.815 4.350 0.000 0.000 0.256 369 T C 0.055 174.744 174.700 -0.020 0.000 0.983 369 T CA 1.199 63.326 62.100 0.045 0.000 0.924 369 T CB 0.794 69.672 68.868 0.017 0.000 1.136 369 T HN 0.421 nan 8.240 nan 0.000 0.506 370 D N 0.915 121.098 120.400 -0.362 0.000 2.344 370 D HA 0.647 5.288 4.640 0.000 0.000 0.239 370 D C -1.267 174.702 176.300 -0.552 0.000 1.064 370 D CA -0.305 53.548 54.000 -0.245 0.000 0.829 370 D CB 1.108 41.833 40.800 -0.126 0.000 1.129 370 D HN 0.217 nan 8.370 nan 0.000 0.506 371 F N 0.291 120.339 119.950 0.164 0.000 2.611 371 F HA 0.686 5.213 4.527 0.000 0.000 0.324 371 F C 0.314 176.339 175.800 0.376 0.000 1.061 371 F CA -0.762 57.401 58.000 0.271 0.000 0.954 371 F CB 2.243 41.434 39.000 0.318 0.000 1.301 371 F HN -0.027 nan 8.300 nan 0.000 0.482 372 T N 2.417 117.298 114.554 0.545 0.000 2.971 372 T HA 0.525 4.875 4.350 0.000 0.000 0.304 372 T C -1.760 172.914 174.700 -0.042 0.000 1.038 372 T CA -0.451 61.811 62.100 0.270 0.000 1.007 372 T CB 1.832 70.761 68.868 0.102 0.000 1.055 372 T HN 0.478 nan 8.240 nan 0.000 0.451 373 L N 2.987 123.870 121.223 -0.566 0.000 2.307 373 L HA 0.783 5.123 4.340 0.000 0.000 0.284 373 L C -0.562 176.015 176.870 -0.488 0.000 1.023 373 L CA 0.242 54.505 54.840 -0.961 0.000 0.810 373 L CB 1.542 42.473 42.059 -1.880 0.000 1.231 373 L HN 0.653 nan 8.230 nan 0.000 0.423 374 T N 6.320 120.671 114.554 -0.339 0.000 2.824 374 T HA 0.582 4.932 4.350 0.000 0.000 0.282 374 T C -0.275 174.255 174.700 -0.284 0.000 0.993 374 T CA -0.142 61.806 62.100 -0.255 0.000 0.967 374 T CB 1.085 69.853 68.868 -0.166 0.000 0.960 374 T HN 0.443 nan 8.240 nan 0.000 0.441 375 I N 3.195 123.567 120.570 -0.329 0.000 2.388 375 I HA 0.160 4.330 4.170 0.000 0.000 0.281 375 I C 1.702 177.631 176.117 -0.313 0.000 1.046 375 I CA -0.524 60.503 61.300 -0.454 0.000 1.187 375 I CB 1.357 39.049 38.000 -0.515 0.000 1.351 375 I HN 0.791 nan 8.210 nan 0.000 0.472 376 S N 2.968 118.507 115.700 -0.270 0.000 2.374 376 S HA -0.148 4.322 4.470 0.000 0.000 0.227 376 S C 1.008 175.512 174.600 -0.160 0.000 1.037 376 S CA 0.917 59.009 58.200 -0.180 0.000 1.024 376 S CB -0.025 63.088 63.200 -0.145 0.000 0.861 376 S HN 0.560 nan 8.310 nan 0.000 0.456 377 S N 0.483 116.070 115.700 -0.189 0.000 2.721 377 S HA 0.526 4.996 4.470 0.000 0.000 0.264 377 S C -0.965 173.537 174.600 -0.163 0.000 1.161 377 S CA -0.859 57.256 58.200 -0.142 0.000 1.113 377 S CB 0.672 63.807 63.200 -0.109 0.000 1.079 377 S HN 0.437 nan 8.310 nan 0.000 0.479 378 L N 5.187 126.327 121.223 -0.139 0.000 2.462 378 L HA 0.380 4.720 4.340 0.000 0.000 0.272 378 L C 0.114 176.942 176.870 -0.070 0.000 1.166 378 L CA 1.124 55.893 54.840 -0.119 0.000 0.880 378 L CB 0.559 42.567 42.059 -0.086 0.000 1.142 378 L HN 0.699 nan 8.230 nan 0.000 0.473 379 Q N 3.083 122.853 119.800 -0.049 0.000 2.359 379 Q HA 0.521 4.861 4.340 0.000 0.000 0.275 379 Q C 0.902 176.914 176.000 0.020 0.000 1.082 379 Q CA -0.277 55.518 55.803 -0.012 0.000 0.849 379 Q CB 1.617 30.353 28.738 -0.003 0.000 1.377 379 Q HN 0.804 nan 8.270 nan 0.000 0.452 380 A N 1.202 124.035 122.820 0.022 0.000 1.917 380 A HA -0.280 4.040 4.320 0.000 0.000 0.219 380 A C 1.705 179.320 177.584 0.052 0.000 1.182 380 A CA 2.323 54.379 52.037 0.031 0.000 0.633 380 A CB -0.715 18.299 19.000 0.023 0.000 0.819 380 A HN 0.892 nan 8.150 nan 0.000 0.448 381 E N -0.606 119.631 120.200 0.062 0.000 2.472 381 E HA -0.155 4.195 4.350 0.000 0.000 0.200 381 E C 0.322 177.003 176.600 0.134 0.000 1.046 381 E CA 1.050 57.500 56.400 0.082 0.000 0.871 381 E CB -0.258 29.491 29.700 0.082 0.000 0.806 381 E HN 0.520 nan 8.360 nan 0.000 0.533 382 D N 1.038 121.537 120.400 0.164 0.000 2.348 382 D HA 0.015 4.655 4.640 0.000 0.000 0.211 382 D C 0.180 176.652 176.300 0.285 0.000 0.998 382 D CA 0.167 54.344 54.000 0.294 0.000 0.873 382 D CB 0.350 41.291 40.800 0.236 0.000 0.925 382 D HN 0.038 nan 8.370 nan 0.000 0.524 383 V N 1.397 121.405 119.914 0.157 0.000 2.458 383 V HA 0.387 4.507 4.120 0.000 0.000 0.287 383 V C 0.633 176.772 176.094 0.075 0.000 1.009 383 V CA 0.315 62.688 62.300 0.122 0.000 1.091 383 V CB 0.024 31.886 31.823 0.066 0.000 0.960 383 V HN 0.285 nan 8.190 nan 0.000 0.476 384 A N 4.831 127.686 122.820 0.059 0.000 2.428 384 A HA 0.700 5.020 4.320 0.000 0.000 0.304 384 A C -1.309 176.161 177.584 -0.190 0.000 1.085 384 A CA -0.502 51.462 52.037 -0.123 0.000 0.605 384 A CB 0.889 19.720 19.000 -0.281 0.000 1.393 384 A HN 0.478 nan 8.150 nan 0.000 0.541 385 V N 0.681 120.391 119.914 -0.341 0.000 2.435 385 V HA 0.555 4.675 4.120 0.000 0.000 0.290 385 V C -1.294 174.444 176.094 -0.594 0.000 1.030 385 V CA -0.168 61.915 62.300 -0.361 0.000 0.881 385 V CB 0.916 32.512 31.823 -0.378 0.000 0.983 385 V HN 0.650 nan 8.190 nan 0.000 0.445 386 Y N 3.917 124.091 120.300 -0.210 0.000 2.352 386 Y HA 0.656 5.206 4.550 0.000 0.000 0.339 386 Y C -0.501 175.370 175.900 -0.049 0.000 0.992 386 Y CA -0.586 57.501 58.100 -0.023 0.000 1.100 386 Y CB 1.587 40.126 38.460 0.132 0.000 1.192 386 Y HN 0.526 nan 8.280 nan 0.000 0.458 387 Y N 1.538 122.082 120.300 0.408 0.000 2.446 387 Y HA 0.550 5.100 4.550 0.000 0.000 0.345 387 Y C 0.138 176.254 175.900 0.359 0.000 0.984 387 Y CA -1.523 56.761 58.100 0.306 0.000 1.058 387 Y CB 1.303 39.786 38.460 0.039 0.000 1.220 387 Y HN 0.721 nan 8.280 nan 0.000 0.455 388 c N 1.351 120.055 118.600 0.174 0.000 2.351 388 c HA 0.806 5.376 4.570 0.000 0.000 0.359 388 c C -0.526 173.543 174.090 -0.034 0.000 1.193 388 c CA -0.696 55.344 56.329 -0.482 0.000 2.270 388 c CB 1.197 43.059 42.510 -1.081 0.000 2.369 388 c HN 0.883 nan 8.230 nan 0.000 0.553 389 Q N 1.297 121.021 119.800 -0.128 0.000 2.284 389 Q HA 0.425 4.765 4.340 0.000 0.000 0.269 389 Q C -1.573 174.357 176.000 -0.118 0.000 1.026 389 Q CA -0.083 55.649 55.803 -0.120 0.000 0.831 389 Q CB 2.100 30.724 28.738 -0.189 0.000 1.322 389 Q HN 0.948 nan 8.270 nan 0.000 0.419 390 Q N 2.181 121.892 119.800 -0.149 0.000 2.257 390 Q HA 0.323 4.663 4.340 0.000 0.000 0.255 390 Q C -1.092 174.899 176.000 -0.014 0.000 0.920 390 Q CA -0.263 55.460 55.803 -0.132 0.000 0.927 390 Q CB 0.501 29.169 28.738 -0.116 0.000 1.229 390 Q HN 0.643 nan 8.270 nan 0.000 0.433 391 Y N 0.650 120.923 120.300 -0.045 0.000 2.736 391 Y HA 0.316 4.866 4.550 -0.000 0.000 0.293 391 Y C 0.136 176.050 175.900 0.024 0.000 1.062 391 Y CA -1.284 56.791 58.100 -0.042 0.000 1.247 391 Y CB -0.399 38.031 38.460 -0.050 0.000 1.200 391 Y HN 0.787 nan 8.280 nan 0.000 0.552 392 Y N 1.752 122.005 120.300 -0.078 0.000 2.269 392 Y HA 0.100 4.650 4.550 0.000 0.000 0.294 392 Y C 1.281 177.178 175.900 -0.005 0.000 1.120 392 Y CA 0.463 58.533 58.100 -0.050 0.000 1.159 392 Y CB -0.076 38.342 38.460 -0.069 0.000 1.024 392 Y HN 0.246 nan 8.280 nan 0.000 0.532 393 S N -0.259 115.445 115.700 0.008 0.000 2.669 393 S HA 0.446 4.916 4.470 0.000 0.000 0.270 393 S C -0.243 174.307 174.600 -0.083 0.000 1.225 393 S CA -0.373 57.784 58.200 -0.072 0.000 0.991 393 S CB 1.458 64.695 63.200 0.060 0.000 0.987 393 S HN 0.191 nan 8.310 nan 0.000 0.552 394 T N 2.973 117.478 114.554 -0.082 0.000 2.892 394 T HA 0.551 4.901 4.350 0.000 0.000 0.311 394 T C -2.123 172.545 174.700 -0.054 0.000 1.033 394 T CA -0.773 61.285 62.100 -0.069 0.000 0.991 394 T CB 0.992 69.817 68.868 -0.073 0.000 0.981 394 T HN 0.732 nan 8.240 nan 0.000 0.457 395 P HA 0.543 nan 4.420 nan 0.000 0.279 395 P C -2.993 174.250 177.300 -0.095 0.000 1.276 395 P CA -1.767 61.286 63.100 -0.078 0.000 0.801 395 P CB 0.227 31.877 31.700 -0.083 0.000 1.127 396 P HA 0.210 nan 4.420 nan 0.000 0.274 396 P C -0.443 176.684 177.300 -0.290 0.000 1.246 396 P CA 0.088 63.083 63.100 -0.174 0.000 0.795 396 P CB 0.341 31.916 31.700 -0.209 0.000 1.006 397 T N -2.015 112.353 114.554 -0.310 0.000 2.900 397 T HA 0.684 5.034 4.350 0.000 0.000 0.295 397 T C -0.752 173.720 174.700 -0.379 0.000 1.044 397 T CA -0.608 61.309 62.100 -0.305 0.000 0.995 397 T CB 0.519 69.317 68.868 -0.117 0.000 1.072 397 T HN -0.015 nan 8.240 nan 0.000 0.473 398 F N 0.722 120.581 119.950 -0.151 0.000 2.403 398 F HA 0.702 5.229 4.527 0.000 0.000 0.326 398 F C 1.429 177.201 175.800 -0.047 0.000 1.081 398 F CA -0.250 57.658 58.000 -0.154 0.000 1.041 398 F CB 0.986 39.781 39.000 -0.342 0.000 1.234 398 F HN 1.001 nan 8.300 nan 0.000 0.503 399 G N -0.109 108.852 108.800 0.268 0.000 2.588 399 G HA2 0.376 4.336 3.960 0.000 0.000 0.278 399 G HA3 0.376 4.336 3.960 0.000 0.000 0.278 399 G C 1.016 176.090 174.900 0.291 0.000 1.307 399 G CA -0.284 44.941 45.100 0.207 0.000 1.016 399 G HN 0.899 nan 8.290 nan 0.000 0.503 400 G N -1.541 107.395 108.800 0.228 0.000 2.598 400 G HA2 0.445 4.405 3.960 0.000 0.000 0.215 400 G HA3 0.445 4.405 3.960 0.000 0.000 0.215 400 G C 1.015 176.078 174.900 0.273 0.000 1.131 400 G CA 1.027 46.263 45.100 0.226 0.000 0.785 400 G HN 1.998 nan 8.290 nan 0.000 0.539 401 G N -1.881 107.064 108.800 0.243 0.000 2.705 401 G HA2 0.136 4.096 3.960 0.000 0.000 0.686 401 G HA3 0.136 4.096 3.960 0.000 0.000 0.686 401 G C -0.557 174.314 174.900 -0.049 0.000 1.285 401 G CA -0.330 44.685 45.100 -0.142 0.000 0.800 401 G HN 0.658 nan 8.290 nan 0.000 0.611 402 T N 2.032 116.556 114.554 -0.050 0.000 2.890 402 T HA 0.477 4.827 4.350 0.000 0.000 0.295 402 T C 0.233 174.961 174.700 0.046 0.000 0.993 402 T CA -0.632 61.498 62.100 0.049 0.000 0.979 402 T CB 1.573 70.521 68.868 0.134 0.000 0.967 402 T HN 0.719 nan 8.240 nan 0.000 0.441 403 K N 3.326 123.739 120.400 0.023 0.000 2.349 403 K HA 0.455 4.775 4.320 0.000 0.000 0.288 403 K C -0.814 175.835 176.600 0.081 0.000 1.058 403 K CA -0.340 55.965 56.287 0.030 0.000 0.953 403 K CB 0.442 32.946 32.500 0.007 0.000 0.997 403 K HN 0.322 nan 8.250 nan 0.000 0.477 404 V N 5.021 125.019 119.914 0.140 0.000 2.417 404 V HA 0.302 4.422 4.120 0.000 0.000 0.291 404 V C -0.459 175.695 176.094 0.100 0.000 1.024 404 V CA -0.601 61.780 62.300 0.135 0.000 0.861 404 V CB 1.474 33.426 31.823 0.215 0.000 0.985 404 V HN 0.871 nan 8.190 nan 0.000 0.436 405 E N 3.970 124.204 120.200 0.057 0.000 2.410 405 E HA 0.567 4.917 4.350 0.000 0.000 0.269 405 E C -1.297 175.318 176.600 0.025 0.000 0.937 405 E CA -1.059 55.365 56.400 0.041 0.000 0.793 405 E CB 2.528 32.245 29.700 0.028 0.000 1.314 405 E HN 0.340 nan 8.360 nan 0.000 0.447 406 I N 1.942 122.524 120.570 0.020 0.000 2.395 406 I HA 0.139 4.309 4.170 0.000 0.000 0.289 406 I C 0.192 176.312 176.117 0.005 0.000 1.023 406 I CA -0.604 60.702 61.300 0.009 0.000 1.350 406 I CB 0.721 38.726 38.000 0.009 0.000 1.409 406 I HN 0.402 nan 8.210 nan 0.000 0.507 407 K N 6.481 126.881 120.400 -0.000 0.000 2.339 407 K HA 0.366 4.686 4.320 0.000 0.000 0.286 407 K C 0.334 176.933 176.600 -0.001 0.000 1.050 407 K CA -0.103 56.183 56.287 -0.001 0.000 0.956 407 K CB 0.475 32.973 32.500 -0.005 0.000 0.990 407 K HN 0.724 nan 8.250 nan 0.000 0.475 408 R N 0.000 120.500 120.500 0.001 0.000 2.786 408 R HA 0.000 4.340 4.340 0.000 0.000 0.208 408 R CA 0.000 56.100 56.100 0.001 0.000 0.921 408 R CB 0.000 30.301 30.300 0.002 0.000 0.687 408 R HN 0.000 nan 8.270 nan 0.000 0.535