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 2r29_1_A DATA FIRST_RESID 298 DATA SEQUENCE SYSMcTGKFK VVKEIAETQH GTIVIRVQYE GDGSPcKIPF EIMDLEKRHV DATA SEQUENCE LGRLITVNPI VTEKDSPVNI EAEPPFGDSY IIIGVEPGQL KLNWFKK 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 298 S HA 0.000 nan 4.470 nan 0.000 0.327 298 S C 0.000 174.621 174.600 0.035 0.000 1.055 298 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 298 S CB 0.000 63.295 63.200 0.158 0.000 0.593 299 Y N 1.558 121.855 120.300 -0.005 0.000 2.540 299 Y HA 0.528 5.096 4.550 0.030 0.000 0.240 299 Y C 1.360 177.258 175.900 -0.004 0.000 1.003 299 Y CA 0.399 58.496 58.100 -0.004 0.000 1.018 299 Y CB -1.235 37.224 38.460 -0.000 0.000 1.043 299 Y HN 0.064 nan 8.280 nan 0.000 0.471 300 S N 2.744 118.511 115.700 0.112 0.000 2.563 300 S HA 0.129 4.617 4.470 0.030 0.000 0.284 300 S C 0.145 174.732 174.600 -0.022 0.000 1.331 300 S CA -0.472 57.759 58.200 0.051 0.000 1.047 300 S CB -0.057 63.184 63.200 0.068 0.000 0.859 300 S HN 0.345 nan 8.310 nan 0.000 0.514 301 M N 1.196 120.793 119.600 -0.006 0.000 2.167 301 M HA 0.291 4.789 4.480 0.030 0.000 0.300 301 M C 0.422 176.708 176.300 -0.023 0.000 1.171 301 M CA -0.514 54.769 55.300 -0.027 0.000 1.171 301 M CB -0.269 32.319 32.600 -0.020 0.000 1.396 301 M HN 0.336 nan 8.290 nan 0.000 0.466 302 c N 1.060 119.637 118.600 -0.038 0.000 2.702 302 c HA 0.093 4.681 4.570 0.030 0.000 0.411 302 c C 2.019 176.174 174.090 0.108 0.000 1.286 302 c CA 0.930 57.258 56.329 -0.001 0.000 1.979 302 c CB 0.516 43.011 42.510 -0.025 0.000 2.728 302 c HN 1.025 nan 8.230 nan 0.000 0.652 303 T N 1.232 115.896 114.554 0.183 0.000 2.955 303 T HA 0.232 4.600 4.350 0.030 0.000 0.251 303 T C 0.907 175.750 174.700 0.239 0.000 1.002 303 T CA 0.829 63.034 62.100 0.176 0.000 0.970 303 T CB -0.281 68.658 68.868 0.119 0.000 1.091 303 T HN 0.868 nan 8.240 nan 0.000 0.495 304 G N 1.287 110.326 108.800 0.398 0.000 2.570 304 G HA2 0.421 4.399 3.960 0.030 0.000 0.276 304 G HA3 0.421 4.399 3.960 0.030 0.000 0.276 304 G C -0.468 174.606 174.900 0.290 0.000 1.346 304 G CA -0.570 44.687 45.100 0.262 0.000 1.034 304 G HN 0.495 nan 8.290 nan 0.000 0.512 305 K N -1.503 118.945 120.400 0.079 0.000 2.098 305 K HA 0.508 4.846 4.320 0.030 0.000 0.244 305 K C -1.249 175.402 176.600 0.085 0.000 1.014 305 K CA -0.205 56.152 56.287 0.117 0.000 0.917 305 K CB 0.971 33.475 32.500 0.008 0.000 1.072 305 K HN 0.262 nan 8.250 nan 0.000 0.477 306 F N 0.607 120.621 119.950 0.108 0.000 2.577 306 F HA 0.430 4.966 4.527 0.015 0.000 0.318 306 F C -0.427 175.412 175.800 0.064 0.000 1.065 306 F CA -0.568 57.509 58.000 0.127 0.000 0.929 306 F CB 2.088 41.164 39.000 0.128 0.000 1.237 306 F HN 0.213 nan 8.300 nan 0.000 0.468 307 K N 2.379 122.866 120.400 0.144 0.000 2.588 307 K HA 0.505 4.843 4.320 0.030 0.000 0.250 307 K C -1.797 174.862 176.600 0.099 0.000 0.972 307 K CA -0.708 55.632 56.287 0.088 0.000 0.821 307 K CB 1.910 34.412 32.500 0.003 0.000 1.249 307 K HN 0.528 nan 8.250 nan 0.000 0.442 308 V N 5.335 125.306 119.914 0.096 0.000 2.572 308 V HA 0.175 4.312 4.120 0.030 0.000 0.291 308 V C 0.457 176.577 176.094 0.044 0.000 1.039 308 V CA 0.442 62.788 62.300 0.077 0.000 1.055 308 V CB 1.253 33.116 31.823 0.066 0.000 0.969 308 V HN 0.685 nan 8.190 nan 0.000 0.482 309 V N 4.246 124.181 119.914 0.035 0.000 3.660 309 V HA 0.469 4.607 4.120 0.030 0.000 0.276 309 V C 0.849 176.952 176.094 0.016 0.000 1.317 309 V CA 1.041 63.352 62.300 0.019 0.000 1.097 309 V CB -0.632 31.198 31.823 0.012 0.000 0.863 309 V HN 1.024 nan 8.190 nan 0.000 0.438 310 K N 0.203 120.615 120.400 0.019 0.000 1.740 310 K HA 0.366 4.703 4.320 0.030 0.000 0.273 310 K C -0.794 175.820 176.600 0.024 0.000 0.796 310 K CA -0.309 55.988 56.287 0.017 0.000 0.535 310 K CB 0.981 33.487 32.500 0.010 0.000 2.513 310 K HN 0.445 nan 8.250 nan 0.000 0.873 311 E N 2.231 122.444 120.200 0.022 0.000 2.343 311 E HA 0.197 4.565 4.350 0.030 0.000 0.269 311 E C -0.572 176.043 176.600 0.024 0.000 1.047 311 E CA -0.151 56.269 56.400 0.033 0.000 0.874 311 E CB 0.696 30.413 29.700 0.029 0.000 1.033 311 E HN 0.351 nan 8.360 nan 0.000 0.409 312 I N 2.673 123.276 120.570 0.054 0.000 2.523 312 I HA 0.228 4.415 4.170 0.030 0.000 0.281 312 I C 0.424 176.557 176.117 0.027 0.000 1.126 312 I CA -0.684 60.613 61.300 -0.006 0.000 1.187 312 I CB 0.375 38.390 38.000 0.024 0.000 1.478 312 I HN 0.631 nan 8.210 nan 0.000 0.522 313 A N 4.534 127.356 122.820 0.002 0.000 2.567 313 A HA 0.039 4.376 4.320 0.030 0.000 0.236 313 A C 0.519 178.126 177.584 0.039 0.000 1.088 313 A CA 0.450 52.506 52.037 0.031 0.000 0.776 313 A CB 0.126 19.128 19.000 0.003 0.000 1.033 313 A HN 0.707 nan 8.150 nan 0.000 0.513 314 E N 0.738 120.991 120.200 0.089 0.000 3.406 314 E HA 0.169 4.537 4.350 0.030 0.000 0.210 314 E C -0.791 175.851 176.600 0.069 0.000 1.167 314 E CA -0.296 56.173 56.400 0.116 0.000 1.132 314 E CB 0.469 30.279 29.700 0.184 0.000 1.309 314 E HN 0.662 nan 8.360 nan 0.000 0.424 315 T N 1.658 116.234 114.554 0.037 0.000 2.867 315 T HA -0.141 4.227 4.350 0.030 0.000 0.290 315 T C 1.150 175.899 174.700 0.081 0.000 1.025 315 T CA 0.709 62.839 62.100 0.051 0.000 1.146 315 T CB 0.642 69.531 68.868 0.034 0.000 1.024 315 T HN 0.438 nan 8.240 nan 0.000 0.519 316 Q N 1.860 121.713 119.800 0.088 0.000 2.515 316 Q HA -0.091 4.267 4.340 0.030 0.000 0.212 316 Q C 1.522 177.580 176.000 0.096 0.000 0.970 316 Q CA 1.035 56.889 55.803 0.087 0.000 0.941 316 Q CB 0.017 28.793 28.738 0.064 0.000 0.998 316 Q HN 0.864 nan 8.270 nan 0.000 0.518 317 H N -1.577 117.517 119.070 0.039 0.000 2.403 317 H HA 0.110 4.684 4.556 0.030 0.000 0.298 317 H C 0.959 176.322 175.328 0.059 0.000 1.059 317 H CA 1.613 57.686 56.048 0.041 0.000 1.363 317 H CB 0.598 30.373 29.762 0.022 0.000 1.410 317 H HN 0.379 nan 8.280 nan 0.000 0.528 318 G N -0.707 108.203 108.800 0.184 0.000 2.789 318 G HA2 -0.136 3.842 3.960 0.030 0.000 0.218 318 G HA3 -0.136 3.842 3.960 0.030 0.000 0.218 318 G C 0.083 175.024 174.900 0.068 0.000 0.980 318 G CA 0.137 45.318 45.100 0.135 0.000 0.848 318 G HN 0.533 nan 8.290 nan 0.000 0.591 319 T N 0.571 115.146 114.554 0.035 0.000 2.930 319 T HA 0.733 5.101 4.350 0.030 0.000 0.290 319 T C 0.190 174.827 174.700 -0.105 0.000 1.052 319 T CA -0.449 61.626 62.100 -0.042 0.000 1.017 319 T CB 1.279 70.113 68.868 -0.057 0.000 1.137 319 T HN 0.973 nan 8.240 nan 0.000 0.511 320 I N 0.892 121.325 120.570 -0.228 0.000 2.428 320 I HA 0.739 4.927 4.170 0.030 0.000 0.296 320 I C -0.843 175.110 176.117 -0.273 0.000 0.985 320 I CA -1.038 60.034 61.300 -0.379 0.000 1.260 320 I CB 1.758 39.287 38.000 -0.785 0.000 1.389 320 I HN 0.258 nan 8.210 nan 0.000 0.484 321 V N 7.023 126.806 119.914 -0.218 0.000 2.260 321 V HA 0.354 4.492 4.120 0.030 0.000 0.263 321 V C 0.262 176.265 176.094 -0.152 0.000 1.036 321 V CA -0.331 61.867 62.300 -0.169 0.000 0.874 321 V CB 0.146 31.902 31.823 -0.111 0.000 1.116 321 V HN 0.616 nan 8.190 nan 0.000 0.454 322 I N 3.560 124.020 120.570 -0.182 0.000 2.587 322 I HA 0.219 4.407 4.170 0.030 0.000 0.284 322 I C 0.723 176.792 176.117 -0.079 0.000 1.134 322 I CA 0.330 61.559 61.300 -0.119 0.000 1.410 322 I CB 0.387 38.327 38.000 -0.101 0.000 1.392 322 I HN 0.431 nan 8.210 nan 0.000 0.545 323 R N 6.080 126.560 120.500 -0.034 0.000 2.346 323 R HA 0.662 5.020 4.340 0.030 0.000 0.311 323 R C -0.802 175.518 176.300 0.034 0.000 0.983 323 R CA -0.652 55.443 56.100 -0.009 0.000 0.880 323 R CB 1.963 32.258 30.300 -0.009 0.000 1.100 323 R HN 0.549 nan 8.270 nan 0.000 0.453 324 V N -0.901 119.053 119.914 0.067 0.000 3.130 324 V HA 0.528 4.665 4.120 0.030 0.000 0.310 324 V C -0.960 175.197 176.094 0.105 0.000 1.158 324 V CA -1.007 61.368 62.300 0.125 0.000 1.029 324 V CB 2.139 34.122 31.823 0.266 0.000 1.057 324 V HN 0.750 nan 8.190 nan 0.000 0.436 325 Q N 1.192 121.032 119.800 0.067 0.000 2.377 325 Q HA 0.489 4.847 4.340 0.030 0.000 0.271 325 Q C -2.314 173.629 176.000 -0.095 0.000 1.077 325 Q CA -0.741 55.065 55.803 0.004 0.000 0.820 325 Q CB 2.698 31.423 28.738 -0.023 0.000 1.347 325 Q HN 0.962 nan 8.270 nan 0.000 0.444 326 Y N 1.868 121.979 120.300 -0.315 0.000 2.328 326 Y HA 0.338 4.899 4.550 0.019 0.000 0.337 326 Y C -1.187 174.500 175.900 -0.355 0.000 0.966 326 Y CA -0.581 57.161 58.100 -0.597 0.000 1.136 326 Y CB 1.586 39.648 38.460 -0.663 0.000 1.170 326 Y HN 0.638 nan 8.280 nan 0.000 0.470 327 E N 4.597 124.291 120.200 -0.844 0.000 2.267 327 E HA 0.560 4.928 4.350 0.030 0.000 0.241 327 E C -0.623 175.440 176.600 -0.896 0.000 0.950 327 E CA -0.424 55.570 56.400 -0.677 0.000 0.776 327 E CB 0.495 29.983 29.700 -0.353 0.000 1.207 327 E HN 0.933 nan 8.360 nan 0.000 0.436 328 G N 2.211 110.292 108.800 -1.198 0.000 2.576 328 G HA2 0.063 4.041 3.960 0.030 0.000 0.290 328 G HA3 0.063 4.041 3.960 0.030 0.000 0.290 328 G C -0.246 174.500 174.900 -0.257 0.000 1.442 328 G CA -0.736 43.913 45.100 -0.753 0.000 0.792 328 G HN 0.289 nan 8.290 nan 0.000 0.491 329 D N 0.250 120.634 120.400 -0.026 0.000 2.495 329 D HA -0.080 4.577 4.640 0.030 0.000 0.201 329 D C 1.764 178.123 176.300 0.099 0.000 1.041 329 D CA 2.139 56.166 54.000 0.045 0.000 0.890 329 D CB -0.567 40.276 40.800 0.071 0.000 1.089 329 D HN 0.700 nan 8.370 nan 0.000 0.471 330 G N -1.045 107.860 108.800 0.175 0.000 2.355 330 G HA2 0.367 4.345 3.960 0.030 0.000 0.276 330 G HA3 0.367 4.345 3.960 0.030 0.000 0.276 330 G C 0.709 175.746 174.900 0.228 0.000 1.198 330 G CA 0.131 45.308 45.100 0.129 0.000 0.876 330 G HN 0.254 nan 8.290 nan 0.000 0.478 331 S N 1.776 117.563 115.700 0.144 0.000 2.503 331 S HA 0.144 4.632 4.470 0.030 0.000 0.217 331 S C -1.399 173.236 174.600 0.058 0.000 0.999 331 S CA 0.014 58.316 58.200 0.169 0.000 0.914 331 S CB 0.387 63.643 63.200 0.094 0.000 0.782 331 S HN 0.360 nan 8.310 nan 0.000 0.520 332 P HA 0.415 nan 4.420 nan 0.000 0.289 332 P C 0.730 177.962 177.300 -0.113 0.000 1.599 332 P CA -0.633 62.434 63.100 -0.056 0.000 1.239 332 P CB -0.368 31.297 31.700 -0.059 0.000 1.581 333 c N -0.688 117.835 118.600 -0.129 0.000 2.921 333 c HA 0.428 5.016 4.570 0.030 0.000 0.270 333 c C 0.734 174.742 174.090 -0.136 0.000 1.509 333 c CA -0.424 55.810 56.329 -0.158 0.000 2.019 333 c CB -0.550 41.856 42.510 -0.173 0.000 2.074 333 c HN 0.155 nan 8.230 nan 0.000 0.665 334 K N -0.403 119.926 120.400 -0.118 0.000 2.259 334 K HA 0.678 5.016 4.320 0.030 0.000 0.249 334 K C -1.027 175.511 176.600 -0.103 0.000 0.942 334 K CA -0.690 55.545 56.287 -0.087 0.000 0.816 334 K CB 1.250 33.715 32.500 -0.058 0.000 1.155 334 K HN 0.741 nan 8.250 nan 0.000 0.428 335 I N 5.002 125.509 120.570 -0.105 0.000 2.396 335 I HA 0.199 4.387 4.170 0.030 0.000 0.289 335 I C -1.991 174.014 176.117 -0.187 0.000 1.056 335 I CA -2.350 58.836 61.300 -0.190 0.000 1.365 335 I CB 1.317 39.213 38.000 -0.174 0.000 1.407 335 I HN 0.538 nan 8.210 nan 0.000 0.509 336 P HA 0.068 nan 4.420 nan 0.000 0.230 336 P C -0.988 176.229 177.300 -0.139 0.000 1.791 336 P CA 0.022 63.020 63.100 -0.171 0.000 1.020 336 P CB -0.407 31.197 31.700 -0.159 0.000 1.977 337 F N 2.548 122.370 119.950 -0.213 0.000 2.420 337 F HA 0.251 4.796 4.527 0.030 0.000 0.352 337 F C 0.548 176.290 175.800 -0.097 0.000 1.108 337 F CA -0.366 57.533 58.000 -0.168 0.000 1.162 337 F CB 0.903 39.813 39.000 -0.149 0.000 1.118 337 F HN 0.131 nan 8.300 nan 0.000 0.510 338 E N 7.338 127.178 120.200 -0.601 0.000 3.711 338 E HA 0.191 4.559 4.350 0.030 0.000 0.267 338 E C -0.594 175.767 176.600 -0.398 0.000 1.198 338 E CA -0.198 55.988 56.400 -0.356 0.000 1.150 338 E CB 0.462 30.070 29.700 -0.153 0.000 1.297 338 E HN 0.491 nan 8.360 nan 0.000 0.399 339 I N 1.751 121.984 120.570 -0.563 0.000 2.880 339 I HA -0.040 4.148 4.170 0.030 0.000 0.296 339 I C 0.549 176.593 176.117 -0.122 0.000 1.220 339 I CA 1.081 62.188 61.300 -0.321 0.000 1.435 339 I CB 0.105 37.979 38.000 -0.210 0.000 1.339 339 I HN 0.289 nan 8.210 nan 0.000 0.583 340 M N 4.117 123.684 119.600 -0.054 0.000 2.779 340 M HA 0.330 4.827 4.480 0.030 0.000 0.277 340 M C -0.743 175.541 176.300 -0.026 0.000 1.284 340 M CA -0.939 54.334 55.300 -0.045 0.000 0.801 340 M CB 1.876 34.420 32.600 -0.094 0.000 1.712 340 M HN 0.576 nan 8.290 nan 0.000 0.453 341 D N 0.425 120.779 120.400 -0.077 0.000 2.478 341 D HA 0.195 4.853 4.640 0.030 0.000 0.269 341 D C 0.613 176.757 176.300 -0.261 0.000 1.232 341 D CA -0.373 53.562 54.000 -0.107 0.000 1.059 341 D CB 0.685 41.437 40.800 -0.080 0.000 1.104 341 D HN 0.381 nan 8.370 nan 0.000 0.566 342 L N -0.663 120.376 121.223 -0.306 0.000 2.191 342 L HA 0.007 4.365 4.340 0.030 0.000 0.212 342 L C 1.498 178.147 176.870 -0.368 0.000 1.103 342 L CA 1.442 55.979 54.840 -0.506 0.000 0.769 342 L CB -1.124 40.723 42.059 -0.353 0.000 0.908 342 L HN 0.645 nan 8.230 nan 0.000 0.438 343 E N -0.359 119.710 120.200 -0.219 0.000 3.029 343 E HA 0.238 4.605 4.350 0.030 0.000 0.249 343 E C -0.266 176.238 176.600 -0.160 0.000 1.089 343 E CA -0.529 55.784 56.400 -0.144 0.000 1.089 343 E CB 0.664 30.308 29.700 -0.092 0.000 1.428 343 E HN -0.033 nan 8.360 nan 0.000 0.555 344 K N 0.819 121.134 120.400 -0.142 0.000 3.084 344 K HA 0.186 4.523 4.320 0.030 0.000 0.172 344 K C -0.068 176.425 176.600 -0.178 0.000 1.078 344 K CA -0.165 55.967 56.287 -0.260 0.000 0.875 344 K CB 0.615 32.878 32.500 -0.396 0.000 1.064 344 K HN 0.429 nan 8.250 nan 0.000 0.597 345 R N 0.703 121.166 120.500 -0.061 0.000 2.343 345 R HA -0.002 4.356 4.340 0.030 0.000 0.202 345 R C 0.043 176.413 176.300 0.118 0.000 1.023 345 R CA 0.592 56.718 56.100 0.044 0.000 1.084 345 R CB -0.606 29.705 30.300 0.019 0.000 0.956 345 R HN 0.445 nan 8.270 nan 0.000 0.478 346 H N -2.533 116.530 119.070 -0.011 0.000 3.641 346 H HA -0.134 4.438 4.556 0.025 0.000 0.193 346 H C -0.878 174.441 175.328 -0.015 0.000 1.013 346 H CA 1.137 57.178 56.048 -0.012 0.000 1.212 346 H CB -1.181 28.575 29.762 -0.009 0.000 1.089 346 H HN 0.243 nan 8.280 nan 0.000 0.339 347 V N 0.488 120.429 119.914 0.046 0.000 3.023 347 V HA 0.509 4.647 4.120 0.030 0.000 0.294 347 V C -0.659 175.445 176.094 0.017 0.000 1.324 347 V CA -0.534 61.784 62.300 0.030 0.000 0.979 347 V CB 3.114 34.965 31.823 0.045 0.000 1.093 347 V HN 0.168 nan 8.190 nan 0.000 0.434 348 L N 3.792 125.026 121.223 0.018 0.000 3.096 348 L HA 0.631 4.989 4.340 0.030 0.000 0.242 348 L C -0.512 176.385 176.870 0.045 0.000 0.957 348 L CA 0.688 55.547 54.840 0.031 0.000 1.141 348 L CB 1.039 43.113 42.059 0.024 0.000 1.584 348 L HN 1.134 nan 8.230 nan 0.000 0.570 349 G N 2.798 111.633 108.800 0.057 0.000 2.345 349 G HA2 0.183 4.161 3.960 0.030 0.000 0.310 349 G HA3 0.183 4.161 3.960 0.030 0.000 0.310 349 G C -2.391 172.558 174.900 0.081 0.000 1.476 349 G CA -0.860 44.285 45.100 0.076 0.000 0.978 349 G HN 0.596 nan 8.290 nan 0.000 0.656 350 R N 0.238 120.788 120.500 0.084 0.000 2.561 350 R HA 0.637 4.995 4.340 0.030 0.000 0.297 350 R C -1.277 175.060 176.300 0.062 0.000 0.969 350 R CA -0.953 55.188 56.100 0.069 0.000 0.879 350 R CB 1.596 31.926 30.300 0.050 0.000 1.178 350 R HN 0.540 nan 8.270 nan 0.000 0.445 351 L N 6.189 127.444 121.223 0.054 0.000 2.295 351 L HA 0.281 4.639 4.340 0.030 0.000 0.288 351 L C 0.426 177.268 176.870 -0.047 0.000 1.079 351 L CA 0.379 55.217 54.840 -0.003 0.000 0.830 351 L CB 0.777 42.848 42.059 0.020 0.000 1.200 351 L HN 0.762 nan 8.230 nan 0.000 0.438 352 I N 3.080 123.599 120.570 -0.085 0.000 3.861 352 I HA 0.056 4.244 4.170 0.030 0.000 0.329 352 I C 0.538 176.592 176.117 -0.106 0.000 1.321 352 I CA 0.152 61.402 61.300 -0.082 0.000 1.126 352 I CB -0.134 37.817 38.000 -0.082 0.000 1.018 352 I HN 0.591 nan 8.210 nan 0.000 0.407 353 T N 0.334 114.811 114.554 -0.129 0.000 2.880 353 T HA 0.121 4.489 4.350 0.030 0.000 0.279 353 T C 1.256 175.903 174.700 -0.089 0.000 0.990 353 T CA -0.439 61.588 62.100 -0.122 0.000 0.938 353 T CB 1.933 70.704 68.868 -0.161 0.000 1.206 353 T HN -0.012 nan 8.240 nan 0.000 0.573 354 V N 1.602 121.471 119.914 -0.076 0.000 3.535 354 V HA 0.100 4.238 4.120 0.030 0.000 0.276 354 V C 1.055 177.120 176.094 -0.047 0.000 1.227 354 V CA 0.848 63.115 62.300 -0.055 0.000 1.209 354 V CB -2.320 29.476 31.823 -0.046 0.000 0.969 354 V HN 1.087 nan 8.190 nan 0.000 0.469 355 N N -1.762 116.905 118.700 -0.056 0.000 2.869 355 N HA -0.116 4.641 4.740 0.030 0.000 0.249 355 N C -1.929 173.553 175.510 -0.046 0.000 1.104 355 N CA 0.317 53.341 53.050 -0.044 0.000 0.760 355 N CB -1.828 36.643 38.487 -0.026 0.000 1.108 355 N HN 0.531 nan 8.380 nan 0.000 0.555 356 P HA 0.085 nan 4.420 nan 0.000 0.271 356 P C 0.168 177.436 177.300 -0.054 0.000 1.197 356 P CA 0.513 63.578 63.100 -0.058 0.000 0.777 356 P CB 0.275 31.929 31.700 -0.076 0.000 0.827 357 I N -2.560 117.983 120.570 -0.045 0.000 2.894 357 I HA 0.336 4.524 4.170 0.030 0.000 0.302 357 I C -1.065 175.031 176.117 -0.036 0.000 1.188 357 I CA -1.345 59.926 61.300 -0.048 0.000 1.014 357 I CB 1.480 39.451 38.000 -0.049 0.000 1.242 357 I HN -0.094 nan 8.210 nan 0.000 0.430 358 V N 3.846 123.731 119.914 -0.049 0.000 2.372 358 V HA 0.259 4.397 4.120 0.030 0.000 0.261 358 V C 1.108 177.186 176.094 -0.027 0.000 1.055 358 V CA 0.147 62.428 62.300 -0.031 0.000 0.930 358 V CB 0.213 31.970 31.823 -0.110 0.000 1.031 358 V HN 0.966 nan 8.190 nan 0.000 0.479 359 T N 4.470 119.022 114.554 -0.003 0.000 3.105 359 T HA 0.276 4.644 4.350 0.030 0.000 0.253 359 T C 0.351 175.063 174.700 0.019 0.000 1.047 359 T CA 0.305 62.404 62.100 -0.001 0.000 0.944 359 T CB -0.087 68.776 68.868 -0.007 0.000 1.016 359 T HN 0.795 nan 8.240 nan 0.000 0.544 360 E N -0.116 120.109 120.200 0.041 0.000 2.449 360 E HA 0.388 4.756 4.350 0.030 0.000 0.278 360 E C -0.137 176.504 176.600 0.067 0.000 1.059 360 E CA -0.608 55.818 56.400 0.043 0.000 0.854 360 E CB 1.600 31.312 29.700 0.020 0.000 1.465 360 E HN -0.077 nan 8.360 nan 0.000 0.462 361 K N 0.503 120.918 120.400 0.026 0.000 2.554 361 K HA 0.054 4.391 4.320 0.030 0.000 0.211 361 K C 0.190 176.778 176.600 -0.019 0.000 1.226 361 K CA 0.367 56.648 56.287 -0.011 0.000 1.025 361 K CB 0.613 33.084 32.500 -0.049 0.000 1.021 361 K HN 0.377 nan 8.250 nan 0.000 0.600 362 D N -0.115 120.282 120.400 -0.005 0.000 2.392 362 D HA 0.103 4.761 4.640 0.030 0.000 0.206 362 D C -0.608 175.690 176.300 -0.003 0.000 1.046 362 D CA 0.257 54.253 54.000 -0.008 0.000 0.865 362 D CB 0.699 41.496 40.800 -0.006 0.000 0.969 362 D HN -0.024 nan 8.370 nan 0.000 0.509 363 S N 0.585 116.288 115.700 0.005 0.000 2.672 363 S HA 0.500 4.988 4.470 0.030 0.000 0.291 363 S C -2.717 171.893 174.600 0.016 0.000 1.145 363 S CA -0.997 57.208 58.200 0.007 0.000 1.013 363 S CB 2.204 65.407 63.200 0.006 0.000 1.017 363 S HN -0.005 nan 8.310 nan 0.000 0.487 364 P HA 0.200 nan 4.420 nan 0.000 0.276 364 P C -0.756 176.561 177.300 0.027 0.000 1.264 364 P CA -0.361 62.754 63.100 0.024 0.000 0.769 364 P CB 0.440 32.148 31.700 0.013 0.000 0.840 365 V N 4.688 124.635 119.914 0.054 0.000 2.485 365 V HA -0.011 4.126 4.120 0.030 0.000 0.287 365 V C 0.942 177.043 176.094 0.011 0.000 1.022 365 V CA 0.225 62.549 62.300 0.040 0.000 1.067 365 V CB -0.343 31.530 31.823 0.083 0.000 0.967 365 V HN 0.561 nan 8.190 nan 0.000 0.479 366 N N 3.544 122.228 118.700 -0.027 0.000 2.508 366 N HA 0.677 5.435 4.740 0.030 0.000 0.285 366 N C -1.085 174.358 175.510 -0.112 0.000 1.144 366 N CA -0.643 52.372 53.050 -0.058 0.000 0.978 366 N CB 0.984 39.437 38.487 -0.056 0.000 1.180 366 N HN 0.515 nan 8.380 nan 0.000 0.484 367 I N 0.932 121.406 120.570 -0.159 0.000 2.722 367 I HA 0.285 4.472 4.170 0.030 0.000 0.295 367 I C -0.732 175.221 176.117 -0.273 0.000 1.161 367 I CA -0.465 60.673 61.300 -0.269 0.000 1.032 367 I CB 2.216 39.967 38.000 -0.415 0.000 1.244 367 I HN 0.512 nan 8.210 nan 0.000 0.421 368 E N 3.604 123.629 120.200 -0.291 0.000 2.248 368 E HA 0.894 5.262 4.350 0.030 0.000 0.267 368 E C -1.683 174.762 176.600 -0.257 0.000 0.877 368 E CA -0.838 55.420 56.400 -0.235 0.000 0.759 368 E CB 1.945 31.545 29.700 -0.166 0.000 1.182 368 E HN 0.762 nan 8.360 nan 0.000 0.418 369 A N 3.796 126.490 122.820 -0.210 0.000 2.459 369 A HA 0.360 4.697 4.320 0.030 0.000 0.296 369 A C -1.061 176.478 177.584 -0.074 0.000 1.039 369 A CA -0.734 51.226 52.037 -0.129 0.000 0.698 369 A CB 1.596 20.552 19.000 -0.073 0.000 1.261 369 A HN 0.705 nan 8.150 nan 0.000 0.405 370 E N 3.559 123.749 120.200 -0.017 0.000 1.814 370 E HA 0.286 4.653 4.350 0.030 0.000 0.264 370 E C -1.989 174.635 176.600 0.040 0.000 1.179 370 E CA -1.565 54.846 56.400 0.017 0.000 0.972 370 E CB 0.294 30.018 29.700 0.040 0.000 1.077 370 E HN 0.486 nan 8.360 nan 0.000 0.417 371 P HA 0.223 nan 4.420 nan 0.000 0.276 371 P C -2.573 174.794 177.300 0.111 0.000 1.261 371 P CA -1.465 61.673 63.100 0.063 0.000 0.800 371 P CB 0.527 32.247 31.700 0.033 0.000 1.066 372 P HA 0.269 nan 4.420 nan 0.000 0.288 372 P C -0.123 177.303 177.300 0.212 0.000 1.267 372 P CA -0.609 62.598 63.100 0.178 0.000 0.815 372 P CB 0.589 32.377 31.700 0.146 0.000 0.989 373 F N 1.705 121.720 119.950 0.109 0.000 2.669 373 F HA 0.222 4.768 4.527 0.031 0.000 0.303 373 F C 1.342 177.195 175.800 0.089 0.000 1.341 373 F CA 1.194 59.257 58.000 0.105 0.000 1.449 373 F CB -0.542 38.502 39.000 0.073 0.000 1.146 373 F HN 0.464 nan 8.300 nan 0.000 0.530 374 G N -1.115 107.809 108.800 0.206 0.000 2.649 374 G HA2 0.195 4.173 3.960 0.030 0.000 0.290 374 G HA3 0.195 4.173 3.960 0.030 0.000 0.290 374 G C -1.614 173.369 174.900 0.139 0.000 1.426 374 G CA -1.072 44.117 45.100 0.150 0.000 0.794 374 G HN -0.121 nan 8.290 nan 0.000 0.483 375 D N 0.862 121.327 120.400 0.108 0.000 2.772 375 D HA 0.294 4.952 4.640 0.030 0.000 0.227 375 D C 0.688 177.108 176.300 0.199 0.000 1.114 375 D CA 1.446 55.541 54.000 0.158 0.000 0.832 375 D CB 0.417 41.201 40.800 -0.025 0.000 1.154 375 D HN 0.809 nan 8.370 nan 0.000 0.514 376 S N 1.252 117.170 115.700 0.362 0.000 2.567 376 S HA 0.429 4.917 4.470 0.030 0.000 0.270 376 S C -1.162 173.725 174.600 0.479 0.000 1.152 376 S CA -1.087 57.297 58.200 0.306 0.000 0.835 376 S CB 1.092 64.429 63.200 0.229 0.000 1.115 376 S HN 0.415 nan 8.310 nan 0.000 0.459 377 Y N 0.956 121.342 120.300 0.143 0.000 2.361 377 Y HA 0.527 5.094 4.550 0.030 0.000 0.332 377 Y C 0.237 176.135 175.900 -0.004 0.000 1.101 377 Y CA -1.297 56.845 58.100 0.070 0.000 1.137 377 Y CB 1.062 39.545 38.460 0.038 0.000 1.207 377 Y HN 0.490 nan 8.280 nan 0.000 0.463 378 I N 3.663 124.288 120.570 0.092 0.000 3.076 378 I HA 0.499 4.687 4.170 0.030 0.000 0.313 378 I C -0.126 175.902 176.117 -0.148 0.000 1.053 378 I CA -1.305 59.950 61.300 -0.074 0.000 1.048 378 I CB 1.669 39.654 38.000 -0.026 0.000 1.264 378 I HN 0.524 nan 8.210 nan 0.000 0.498 379 I N 3.151 123.536 120.570 -0.308 0.000 2.785 379 I HA 0.389 4.577 4.170 0.030 0.000 0.293 379 I C -1.307 174.640 176.117 -0.284 0.000 1.446 379 I CA -0.347 60.809 61.300 -0.240 0.000 1.028 379 I CB 3.093 40.971 38.000 -0.204 0.000 1.349 379 I HN 0.265 nan 8.210 nan 0.000 0.438 380 I N 4.192 124.674 120.570 -0.147 0.000 2.611 380 I HA 0.589 4.777 4.170 0.030 0.000 0.287 380 I C -0.096 175.929 176.117 -0.154 0.000 1.184 380 I CA -0.210 60.986 61.300 -0.173 0.000 1.054 380 I CB 1.847 39.785 38.000 -0.104 0.000 1.257 380 I HN 0.844 nan 8.210 nan 0.000 0.435 381 G N 4.419 113.095 108.800 -0.205 0.000 2.697 381 G HA2 -0.011 3.967 3.960 0.030 0.000 0.686 381 G HA3 -0.011 3.967 3.960 0.030 0.000 0.686 381 G C -0.631 174.288 174.900 0.033 0.000 1.179 381 G CA -0.934 44.153 45.100 -0.021 0.000 0.765 381 G HN 0.474 nan 8.290 nan 0.000 0.649 382 V N 1.353 121.313 119.914 0.078 0.000 3.702 382 V HA 0.003 4.141 4.120 0.030 0.000 0.300 382 V C 2.091 178.219 176.094 0.057 0.000 1.142 382 V CA 1.476 63.814 62.300 0.064 0.000 1.252 382 V CB 0.448 32.321 31.823 0.083 0.000 1.086 382 V HN 1.017 nan 8.190 nan 0.000 0.496 383 E N 0.752 120.980 120.200 0.046 0.000 2.085 383 E HA -0.114 4.253 4.350 0.030 0.000 0.194 383 E C -1.462 175.163 176.600 0.042 0.000 0.994 383 E CA 0.839 57.263 56.400 0.040 0.000 0.801 383 E CB -0.640 29.082 29.700 0.036 0.000 0.743 383 E HN 0.648 nan 8.360 nan 0.000 0.453 384 P HA 0.151 nan 4.420 nan 0.000 0.280 384 P C -0.799 176.534 177.300 0.054 0.000 1.244 384 P CA 0.353 63.479 63.100 0.043 0.000 0.784 384 P CB 1.391 33.115 31.700 0.039 0.000 0.913 385 G N 1.979 110.805 108.800 0.044 0.000 2.325 385 G HA2 -0.255 3.723 3.960 0.030 0.000 0.274 385 G HA3 -0.255 3.723 3.960 0.030 0.000 0.274 385 G C -0.265 174.683 174.900 0.081 0.000 0.921 385 G CA -0.067 45.064 45.100 0.052 0.000 1.340 385 G HN 0.719 nan 8.290 nan 0.000 0.447 386 Q N 1.334 121.170 119.800 0.060 0.000 2.333 386 Q HA 0.563 4.921 4.340 0.030 0.000 0.268 386 Q C 0.539 176.561 176.000 0.038 0.000 1.007 386 Q CA -1.199 54.640 55.803 0.060 0.000 0.810 386 Q CB 0.785 29.542 28.738 0.032 0.000 1.264 386 Q HN 0.440 nan 8.270 nan 0.000 0.452 387 L N 4.291 125.548 121.223 0.057 0.000 2.513 387 L HA 0.115 4.473 4.340 0.030 0.000 0.272 387 L C -0.097 176.755 176.870 -0.030 0.000 1.187 387 L CA 0.660 55.519 54.840 0.031 0.000 0.895 387 L CB -0.027 42.072 42.059 0.066 0.000 1.147 387 L HN 0.650 nan 8.230 nan 0.000 0.483 388 K N 5.963 126.326 120.400 -0.062 0.000 2.753 388 K HA 0.434 4.772 4.320 0.030 0.000 0.185 388 K C -0.850 175.641 176.600 -0.182 0.000 1.071 388 K CA -0.447 55.763 56.287 -0.128 0.000 0.999 388 K CB 1.046 33.460 32.500 -0.144 0.000 1.244 388 K HN 0.475 nan 8.250 nan 0.000 0.594 389 L N 1.004 122.152 121.223 -0.125 0.000 2.417 389 L HA 0.268 4.626 4.340 0.030 0.000 0.268 389 L C 0.172 176.928 176.870 -0.190 0.000 1.158 389 L CA -0.314 54.460 54.840 -0.110 0.000 0.819 389 L CB 0.333 42.398 42.059 0.010 0.000 1.112 389 L HN 0.471 nan 8.230 nan 0.000 0.458 390 N N 2.251 120.788 118.700 -0.272 0.000 2.816 390 N HA 0.088 4.845 4.740 0.030 0.000 0.236 390 N C -0.081 175.248 175.510 -0.302 0.000 1.076 390 N CA -0.299 52.483 53.050 -0.446 0.000 0.902 390 N CB 0.721 38.630 38.487 -0.963 0.000 1.149 390 N HN 0.718 nan 8.380 nan 0.000 0.506 391 W N 4.133 125.342 121.300 -0.152 0.000 3.433 391 W HA 0.059 4.736 4.660 0.028 0.000 0.376 391 W C -0.527 176.026 176.519 0.056 0.000 1.160 391 W CA -0.403 56.905 57.345 -0.062 0.000 1.832 391 W CB -0.059 29.401 29.460 -0.000 0.000 1.011 391 W HN 0.377 nan 8.180 nan 0.000 0.766 392 F N 1.799 121.794 119.950 0.076 0.000 2.677 392 F HA 0.397 4.941 4.527 0.030 0.000 0.358 392 F C -0.350 175.377 175.800 -0.121 0.000 1.266 392 F CA -0.808 57.205 58.000 0.022 0.000 1.262 392 F CB -1.090 37.973 39.000 0.104 0.000 1.684 392 F HN -0.197 nan 8.300 nan 0.000 0.671 393 K N 1.616 121.972 120.400 -0.074 0.000 2.399 393 K HA 0.595 4.933 4.320 0.030 0.000 0.260 393 K C -0.712 175.788 176.600 -0.166 0.000 1.049 393 K CA -1.416 54.763 56.287 -0.180 0.000 0.890 393 K CB 2.206 34.438 32.500 -0.447 0.000 1.430 393 K HN 0.316 nan 8.250 nan 0.000 0.459 394 K N 0.000 120.325 120.400 -0.125 0.000 2.780 394 K HA 0.000 4.338 4.320 0.030 0.000 0.191 394 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 394 K CB 0.000 32.555 32.500 0.091 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543