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 3oni_1_A DATA FIRST_RESID 346 DATA SEQUENCE LSEQLKHCNG ILKELLSKKH AAYAWPFYKP VDASALGLHD YHDIIKHPMD DATA SEQUENCE LSTVKRKMEN RDYRDAQEFA ADVRLMFSNC YKYNPPDHDV VAMARKLQDV DATA SEQUENCE FEFRYAKMPD 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 346 L HA 0.000 nan 4.340 nan 0.000 0.249 346 L C 0.000 176.878 176.870 0.013 0.000 1.165 346 L CA 0.000 54.844 54.840 0.007 0.000 0.813 346 L CB 0.000 42.069 42.059 0.017 0.000 0.961 347 S N -0.615 115.092 115.700 0.011 0.000 2.382 347 S HA -0.282 4.188 4.470 -0.002 0.000 0.228 347 S C 1.771 176.375 174.600 0.005 0.000 1.027 347 S CA 2.033 60.239 58.200 0.011 0.000 0.991 347 S CB -0.221 62.985 63.200 0.010 0.000 0.823 347 S HN 0.862 nan 8.310 nan 0.000 0.469 348 E N 0.843 121.043 120.200 0.001 0.000 2.058 348 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 348 E C 2.405 179.007 176.600 0.003 0.000 0.997 348 E CA 1.520 57.918 56.400 -0.002 0.000 0.801 348 E CB -0.278 29.413 29.700 -0.015 0.000 0.746 348 E HN 0.743 nan 8.360 nan 0.000 0.450 349 Q N 0.022 119.820 119.800 -0.004 0.000 2.084 349 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 349 Q C 2.477 178.483 176.000 0.011 0.000 0.978 349 Q CA 1.180 56.985 55.803 0.003 0.000 0.844 349 Q CB -0.041 28.693 28.738 -0.007 0.000 0.898 349 Q HN 0.387 nan 8.270 nan 0.000 0.426 350 L N 0.624 121.842 121.223 -0.008 0.000 2.131 350 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 350 L C 2.335 179.160 176.870 -0.076 0.000 1.092 350 L CA 0.842 55.651 54.840 -0.053 0.000 0.759 350 L CB -0.309 41.745 42.059 -0.008 0.000 0.903 350 L HN 0.118 nan 8.230 nan 0.000 0.435 351 K N -0.677 119.709 120.400 -0.024 0.000 2.057 351 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 351 K C 2.034 178.627 176.600 -0.012 0.000 1.049 351 K CA 1.459 57.736 56.287 -0.017 0.000 0.931 351 K CB -0.589 31.917 32.500 0.009 0.000 0.714 351 K HN 0.317 nan 8.250 nan 0.000 0.440 352 H N 0.744 119.767 119.070 -0.078 0.000 2.319 352 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 352 H C 2.101 177.369 175.328 -0.100 0.000 1.092 352 H CA 2.148 58.154 56.048 -0.071 0.000 1.302 352 H CB -0.332 29.384 29.762 -0.077 0.000 1.373 352 H HN 0.159 nan 8.280 nan 0.000 0.497 353 C N 0.172 119.331 119.300 -0.235 0.000 2.413 353 C HA -0.132 4.327 4.460 -0.002 0.000 0.276 353 C C 2.691 177.341 174.990 -0.567 0.000 1.248 353 C CA 1.422 60.071 59.018 -0.616 0.000 1.742 353 C CB -1.159 25.890 27.740 -1.152 0.000 2.017 353 C HN 0.704 nan 8.230 nan 0.000 0.481 354 N N 0.826 119.319 118.700 -0.346 0.000 2.166 354 N HA -0.054 4.685 4.740 -0.002 0.000 0.186 354 N C 1.796 177.262 175.510 -0.074 0.000 1.019 354 N CA 1.761 54.715 53.050 -0.160 0.000 0.856 354 N CB -0.468 37.969 38.487 -0.082 0.000 0.993 354 N HN 0.474 nan 8.380 nan 0.000 0.426 355 G N 0.602 109.345 108.800 -0.095 0.000 2.421 355 G HA2 -0.195 3.765 3.960 -0.002 0.000 0.216 355 G HA3 -0.195 3.765 3.960 -0.002 0.000 0.216 355 G C 1.601 176.484 174.900 -0.028 0.000 1.171 355 G CA 0.841 45.907 45.100 -0.057 0.000 0.775 355 G HN 0.363 nan 8.290 nan 0.000 0.543 356 I N 0.104 120.626 120.570 -0.079 0.000 2.163 356 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 356 I C 2.604 178.846 176.117 0.208 0.000 1.085 356 I CA 0.771 62.119 61.300 0.080 0.000 1.347 356 I CB -0.265 37.839 38.000 0.172 0.000 1.044 356 I HN 0.185 nan 8.210 nan 0.000 0.408 357 L N 0.872 122.232 121.223 0.228 0.000 2.012 357 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 357 L C 2.420 179.389 176.870 0.164 0.000 1.073 357 L CA 1.970 56.962 54.840 0.252 0.000 0.748 357 L CB -0.724 41.495 42.059 0.265 0.000 0.891 357 L HN 0.039 nan 8.230 nan 0.000 0.431 358 K N -0.023 120.444 120.400 0.111 0.000 2.063 358 K HA -0.248 4.071 4.320 -0.002 0.000 0.208 358 K C 2.121 178.794 176.600 0.122 0.000 1.048 358 K CA 1.853 58.193 56.287 0.088 0.000 0.928 358 K CB -0.382 32.152 32.500 0.056 0.000 0.713 358 K HN 0.612 nan 8.250 nan 0.000 0.442 359 E N 0.700 120.990 120.200 0.149 0.000 2.077 359 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 359 E C 2.067 178.857 176.600 0.317 0.000 0.989 359 E CA 0.904 57.439 56.400 0.224 0.000 0.800 359 E CB -0.034 29.803 29.700 0.228 0.000 0.746 359 E HN 0.186 nan 8.360 nan 0.000 0.452 360 L N 0.399 121.777 121.223 0.259 0.000 2.131 360 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 360 L C 2.222 179.271 176.870 0.298 0.000 1.092 360 L CA 0.680 55.677 54.840 0.262 0.000 0.759 360 L CB -0.193 42.001 42.059 0.224 0.000 0.903 360 L HN 0.252 nan 8.230 nan 0.000 0.435 361 L N -0.656 120.699 121.223 0.219 0.000 2.591 361 L HA 0.066 4.405 4.340 -0.002 0.000 0.228 361 L C 1.349 178.279 176.870 0.100 0.000 1.133 361 L CA -0.333 54.586 54.840 0.132 0.000 0.880 361 L CB -0.113 41.947 42.059 0.003 0.000 1.033 361 L HN 0.240 nan 8.230 nan 0.000 0.450 362 S N -1.783 114.011 115.700 0.157 0.000 2.652 362 S HA 0.063 4.532 4.470 -0.002 0.000 0.270 362 S C 1.177 175.830 174.600 0.088 0.000 1.243 362 S CA -0.466 57.792 58.200 0.097 0.000 0.999 362 S CB 1.927 65.178 63.200 0.085 0.000 0.973 362 S HN -0.026 nan 8.310 nan 0.000 0.544 363 K N 1.117 121.540 120.400 0.038 0.000 2.152 363 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 363 K C 2.085 178.663 176.600 -0.036 0.000 1.048 363 K CA 1.964 58.266 56.287 0.025 0.000 0.933 363 K CB -1.174 31.332 32.500 0.010 0.000 0.721 363 K HN 0.806 nan 8.250 nan 0.000 0.447 364 K N -0.795 119.534 120.400 -0.118 0.000 2.089 364 K HA -0.218 4.101 4.320 -0.002 0.000 0.210 364 K C 1.444 177.811 176.600 -0.388 0.000 1.048 364 K CA 2.225 58.338 56.287 -0.291 0.000 0.926 364 K CB -0.200 32.000 32.500 -0.500 0.000 0.714 364 K HN 0.532 nan 8.250 nan 0.000 0.448 365 H N -1.749 117.280 119.070 -0.068 0.000 2.672 365 H HA 0.254 4.808 4.556 -0.002 0.000 0.277 365 H C 1.311 176.347 175.328 -0.486 0.000 1.074 365 H CA 0.491 56.312 56.048 -0.377 0.000 1.173 365 H CB 0.754 30.447 29.762 -0.116 0.000 1.558 365 H HN 0.284 nan 8.280 nan 0.000 0.539 366 A N 1.219 124.003 122.820 -0.060 0.000 2.019 366 A HA -0.074 4.246 4.320 -0.002 0.000 0.219 366 A C 2.568 180.198 177.584 0.076 0.000 1.164 366 A CA 1.370 53.466 52.037 0.098 0.000 0.644 366 A CB -0.443 18.669 19.000 0.186 0.000 0.805 366 A HN 0.376 nan 8.150 nan 0.000 0.449 367 A N -0.738 122.067 122.820 -0.025 0.000 1.978 367 A HA -0.047 4.272 4.320 -0.002 0.000 0.220 367 A C 1.912 179.658 177.584 0.271 0.000 1.170 367 A CA 1.686 53.825 52.037 0.169 0.000 0.636 367 A CB -0.686 18.426 19.000 0.188 0.000 0.810 367 A HN 1.021 nan 8.150 nan 0.000 0.448 368 Y N -4.367 116.056 120.300 0.205 0.000 2.444 368 Y HA 0.672 5.221 4.550 -0.002 0.000 0.252 368 Y C 2.060 177.991 175.900 0.052 0.000 1.091 368 Y CA -0.128 58.027 58.100 0.092 0.000 1.276 368 Y CB -0.457 38.077 38.460 0.122 0.000 1.170 368 Y HN 0.107 nan 8.280 nan 0.000 0.517 369 A N 2.416 125.215 122.820 -0.035 0.000 2.072 369 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 369 A C 1.835 179.216 177.584 -0.339 0.000 1.156 369 A CA 0.803 52.886 52.037 0.077 0.000 0.701 369 A CB -1.307 17.802 19.000 0.181 0.000 0.816 369 A HN 0.791 nan 8.150 nan 0.000 0.458 370 W N 0.679 121.600 121.300 -0.632 0.000 2.325 370 W HA -0.110 4.549 4.660 -0.002 0.000 0.299 370 W C -1.605 174.470 176.519 -0.740 0.000 1.215 370 W CA 1.501 58.150 57.345 -1.160 0.000 1.244 370 W CB -2.242 26.860 29.460 -0.596 0.000 1.140 370 W HN 0.271 nan 8.180 nan 0.000 0.523 371 P HA -0.118 nan 4.420 nan 0.000 0.225 371 P C 0.866 177.606 177.300 -0.932 0.000 1.148 371 P CA 1.456 63.837 63.100 -1.199 0.000 0.779 371 P CB -0.603 30.110 31.700 -1.646 0.000 0.780 372 F N -3.968 115.813 119.950 -0.282 0.000 2.693 372 F HA 0.140 4.667 4.527 -0.001 0.000 0.303 372 F C 1.623 177.451 175.800 0.046 0.000 1.097 372 F CA -0.004 57.914 58.000 -0.136 0.000 1.330 372 F CB -0.716 38.195 39.000 -0.148 0.000 1.067 372 F HN -0.111 nan 8.300 nan 0.000 0.565 373 Y N 0.373 120.713 120.300 0.067 0.000 2.314 373 Y HA 0.032 4.580 4.550 -0.002 0.000 0.293 373 Y C 1.276 177.201 175.900 0.043 0.000 1.129 373 Y CA 0.555 58.704 58.100 0.080 0.000 1.201 373 Y CB -0.228 38.296 38.460 0.108 0.000 0.999 373 Y HN -0.194 nan 8.280 nan 0.000 0.541 374 K N -0.909 119.595 120.400 0.174 0.000 2.480 374 K HA 0.385 4.704 4.320 -0.002 0.000 0.258 374 K C -2.901 173.713 176.600 0.025 0.000 0.990 374 K CA -2.341 53.998 56.287 0.087 0.000 0.857 374 K CB 1.301 33.850 32.500 0.083 0.000 1.384 374 K HN -0.273 nan 8.250 nan 0.000 0.446 375 P HA 0.000 nan 4.420 nan 0.000 0.265 375 P C -0.317 176.937 177.300 -0.077 0.000 1.187 375 P CA -0.268 62.824 63.100 -0.014 0.000 0.766 375 P CB 0.330 32.037 31.700 0.011 0.000 0.820 376 V N 3.557 123.372 119.914 -0.165 0.000 2.509 376 V HA -0.084 4.035 4.120 -0.002 0.000 0.297 376 V C 0.963 176.907 176.094 -0.251 0.000 1.014 376 V CA 0.800 62.895 62.300 -0.342 0.000 1.127 376 V CB -0.345 31.010 31.823 -0.780 0.000 0.925 376 V HN 0.559 nan 8.190 nan 0.000 0.480 377 D N 4.813 125.095 120.400 -0.196 0.000 2.494 377 D HA 0.391 5.030 4.640 -0.002 0.000 0.217 377 D C 0.951 177.156 176.300 -0.159 0.000 1.153 377 D CA 0.204 54.138 54.000 -0.110 0.000 0.954 377 D CB 1.301 42.063 40.800 -0.064 0.000 1.034 377 D HN 0.568 nan 8.370 nan 0.000 0.518 378 A N 2.744 125.466 122.820 -0.163 0.000 1.908 378 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 378 A C 2.188 179.669 177.584 -0.171 0.000 1.181 378 A CA 1.814 53.711 52.037 -0.233 0.000 0.627 378 A CB -0.399 18.521 19.000 -0.132 0.000 0.818 378 A HN 0.515 nan 8.150 nan 0.000 0.445 379 S N -0.428 115.247 115.700 -0.041 0.000 2.356 379 S HA -0.028 4.441 4.470 -0.002 0.000 0.223 379 S C 2.200 176.784 174.600 -0.028 0.000 1.032 379 S CA 1.575 59.784 58.200 0.014 0.000 1.005 379 S CB -0.526 62.739 63.200 0.108 0.000 0.867 379 S HN 0.864 nan 8.310 nan 0.000 0.449 380 A N 1.240 124.039 122.820 -0.035 0.000 1.940 380 A HA 0.051 4.370 4.320 -0.002 0.000 0.219 380 A C 2.094 179.645 177.584 -0.055 0.000 1.176 380 A CA 1.467 53.486 52.037 -0.030 0.000 0.631 380 A CB -0.692 18.290 19.000 -0.030 0.000 0.814 380 A HN 0.603 nan 8.150 nan 0.000 0.446 381 L N -1.509 119.648 121.223 -0.109 0.000 2.558 381 L HA 0.196 4.535 4.340 -0.002 0.000 0.225 381 L C 1.660 178.450 176.870 -0.134 0.000 1.128 381 L CA 0.490 55.263 54.840 -0.112 0.000 0.868 381 L CB -0.241 41.727 42.059 -0.152 0.000 1.006 381 L HN 0.591 nan 8.230 nan 0.000 0.454 382 G N 0.763 109.421 108.800 -0.237 0.000 2.136 382 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.242 382 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.242 382 G C 0.271 174.870 174.900 -0.501 0.000 0.989 382 G CA -0.189 44.689 45.100 -0.370 0.000 0.682 382 G HN 0.278 nan 8.290 nan 0.000 0.522 383 L N 1.489 122.456 121.223 -0.427 0.000 2.536 383 L HA 0.337 4.676 4.340 -0.002 0.000 0.242 383 L C 1.428 178.202 176.870 -0.161 0.000 1.280 383 L CA -0.887 53.838 54.840 -0.191 0.000 1.221 383 L CB -0.113 41.810 42.059 -0.228 0.000 1.449 383 L HN 0.129 nan 8.230 nan 0.000 0.405 384 H N 0.706 119.833 119.070 0.096 0.000 2.559 384 H HA -0.056 4.500 4.556 -0.001 0.000 0.273 384 H C 1.011 176.405 175.328 0.110 0.000 1.000 384 H CA 0.810 56.913 56.048 0.092 0.000 1.195 384 H CB 0.147 29.952 29.762 0.071 0.000 1.368 384 H HN 0.663 nan 8.280 nan 0.000 0.592 385 D N -1.298 119.228 120.400 0.210 0.000 2.369 385 D HA -0.126 4.513 4.640 -0.002 0.000 0.211 385 D C 1.802 178.195 176.300 0.154 0.000 1.077 385 D CA -0.321 53.792 54.000 0.188 0.000 0.842 385 D CB -0.811 40.105 40.800 0.192 0.000 0.947 385 D HN 0.239 nan 8.370 nan 0.000 0.509 386 Y N 1.538 121.785 120.300 -0.088 0.000 2.128 386 Y HA -0.269 4.279 4.550 -0.002 0.000 0.284 386 Y C 1.986 177.684 175.900 -0.338 0.000 1.154 386 Y CA 1.952 59.815 58.100 -0.395 0.000 1.149 386 Y CB -0.083 37.943 38.460 -0.722 0.000 0.976 386 Y HN 0.092 nan 8.280 nan 0.000 0.505 387 H N -0.466 118.625 119.070 0.035 0.000 2.547 387 H HA -0.058 4.497 4.556 -0.002 0.000 0.272 387 H C 1.233 176.527 175.328 -0.056 0.000 0.989 387 H CA 1.176 57.210 56.048 -0.023 0.000 1.214 387 H CB 0.010 29.797 29.762 0.042 0.000 1.389 387 H HN 0.578 nan 8.280 nan 0.000 0.577 388 D N 0.298 120.725 120.400 0.045 0.000 2.234 388 D HA -0.018 4.621 4.640 -0.002 0.000 0.205 388 D C 1.974 178.255 176.300 -0.032 0.000 0.962 388 D CA 0.488 54.498 54.000 0.017 0.000 0.855 388 D CB 0.551 41.377 40.800 0.042 0.000 0.951 388 D HN 0.399 nan 8.370 nan 0.000 0.500 389 I N 0.539 121.064 120.570 -0.076 0.000 2.731 389 I HA -0.038 4.131 4.170 -0.002 0.000 0.260 389 I C 0.524 176.541 176.117 -0.168 0.000 1.138 389 I CA 0.350 61.599 61.300 -0.085 0.000 1.461 389 I CB 0.626 38.626 38.000 -0.000 0.000 1.128 389 I HN -0.181 nan 8.210 nan 0.000 0.438 390 I N 2.145 122.517 120.570 -0.330 0.000 2.306 390 I HA 0.145 4.314 4.170 -0.002 0.000 0.288 390 I C 0.883 176.871 176.117 -0.215 0.000 1.036 390 I CA -0.098 60.991 61.300 -0.352 0.000 1.221 390 I CB 1.137 38.693 38.000 -0.740 0.000 1.385 390 I HN 0.063 nan 8.210 nan 0.000 0.472 391 K N 4.030 124.316 120.400 -0.190 0.000 2.228 391 K HA 0.044 4.363 4.320 -0.002 0.000 0.202 391 K C 0.333 176.622 176.600 -0.518 0.000 1.051 391 K CA 1.067 57.154 56.287 -0.332 0.000 0.960 391 K CB 0.117 32.398 32.500 -0.365 0.000 0.743 391 K HN 0.478 nan 8.250 nan 0.000 0.458 392 H N 0.366 119.431 119.070 -0.009 0.000 2.569 392 H HA 0.305 4.860 4.556 -0.001 0.000 0.247 392 H C -2.482 172.850 175.328 0.007 0.000 1.346 392 H CA -2.495 53.555 56.048 0.003 0.000 1.502 392 H CB 0.836 30.591 29.762 -0.012 0.000 1.512 392 H HN -0.099 nan 8.280 nan 0.000 0.502 393 P HA 0.061 nan 4.420 nan 0.000 0.267 393 P C 0.020 177.370 177.300 0.084 0.000 1.200 393 P CA -0.087 63.094 63.100 0.136 0.000 0.772 393 P CB 0.723 32.553 31.700 0.218 0.000 0.855 394 M N 2.470 122.094 119.600 0.040 0.000 2.465 394 M HA 0.429 4.908 4.480 -0.002 0.000 0.284 394 M C -2.116 174.161 176.300 -0.037 0.000 1.212 394 M CA -0.476 54.815 55.300 -0.015 0.000 0.910 394 M CB 2.039 34.595 32.600 -0.075 0.000 1.725 394 M HN 0.486 nan 8.290 nan 0.000 0.477 395 D N 2.743 123.121 120.400 -0.038 0.000 2.639 395 D HA 0.267 4.906 4.640 -0.002 0.000 0.271 395 D C -0.321 175.971 176.300 -0.013 0.000 1.254 395 D CA -0.544 53.447 54.000 -0.015 0.000 0.810 395 D CB 0.748 41.564 40.800 0.027 0.000 1.351 395 D HN 0.681 nan 8.370 nan 0.000 0.427 396 L N 0.629 121.873 121.223 0.034 0.000 2.141 396 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 396 L C 2.674 179.584 176.870 0.066 0.000 1.094 396 L CA 1.723 56.592 54.840 0.048 0.000 0.763 396 L CB -0.523 41.611 42.059 0.125 0.000 0.908 396 L HN 0.555 nan 8.230 nan 0.000 0.437 397 S N -1.453 114.288 115.700 0.068 0.000 2.399 397 S HA -0.171 4.298 4.470 -0.002 0.000 0.231 397 S C 1.919 176.545 174.600 0.044 0.000 1.022 397 S CA 1.614 59.843 58.200 0.048 0.000 0.983 397 S CB -0.625 62.599 63.200 0.041 0.000 0.803 397 S HN 0.351 nan 8.310 nan 0.000 0.480 398 T N 2.187 116.765 114.554 0.040 0.000 2.812 398 T HA 0.041 4.390 4.350 -0.002 0.000 0.264 398 T C 1.913 176.653 174.700 0.065 0.000 1.042 398 T CA 1.278 63.399 62.100 0.035 0.000 1.140 398 T CB -0.531 68.351 68.868 0.023 0.000 0.870 398 T HN 0.298 nan 8.240 nan 0.000 0.445 399 V N 1.798 121.770 119.914 0.096 0.000 2.332 399 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 399 V C 2.488 178.741 176.094 0.265 0.000 1.055 399 V CA 1.770 64.205 62.300 0.224 0.000 1.038 399 V CB -0.563 31.332 31.823 0.120 0.000 0.651 399 V HN 0.448 nan 8.190 nan 0.000 0.450 400 K N 0.379 120.875 120.400 0.160 0.000 2.057 400 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 400 K C 2.427 179.083 176.600 0.093 0.000 1.049 400 K CA 1.726 58.093 56.287 0.133 0.000 0.931 400 K CB -0.213 32.335 32.500 0.080 0.000 0.714 400 K HN 0.358 nan 8.250 nan 0.000 0.440 401 R N 1.025 121.559 120.500 0.056 0.000 2.081 401 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 401 R C 1.910 178.203 176.300 -0.011 0.000 1.131 401 R CA 1.880 57.991 56.100 0.018 0.000 0.960 401 R CB -0.058 30.244 30.300 0.003 0.000 0.856 401 R HN 0.135 nan 8.270 nan 0.000 0.436 402 K N -0.052 120.323 120.400 -0.042 0.000 2.057 402 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 402 K C 2.101 178.608 176.600 -0.155 0.000 1.049 402 K CA 1.801 57.953 56.287 -0.226 0.000 0.931 402 K CB -0.196 31.979 32.500 -0.541 0.000 0.714 402 K HN 0.142 nan 8.250 nan 0.000 0.440 403 M N 1.702 121.375 119.600 0.121 0.000 2.099 403 M HA -0.150 4.329 4.480 -0.002 0.000 0.262 403 M C 1.530 177.881 176.300 0.085 0.000 1.067 403 M CA 1.758 57.189 55.300 0.217 0.000 1.124 403 M CB -0.006 32.755 32.600 0.268 0.000 1.353 403 M HN 0.050 nan 8.290 nan 0.000 0.410 404 E N -0.363 119.870 120.200 0.055 0.000 2.110 404 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 404 E C 1.143 177.748 176.600 0.008 0.000 0.988 404 E CA 1.155 57.572 56.400 0.028 0.000 0.804 404 E CB -0.251 29.462 29.700 0.022 0.000 0.745 404 E HN 0.542 nan 8.360 nan 0.000 0.458 405 N N 0.465 119.158 118.700 -0.012 0.000 2.461 405 N HA 0.035 4.774 4.740 -0.002 0.000 0.188 405 N C -0.354 175.137 175.510 -0.030 0.000 1.134 405 N CA 0.213 53.247 53.050 -0.027 0.000 0.878 405 N CB 0.260 38.718 38.487 -0.049 0.000 0.972 405 N HN 0.085 nan 8.380 nan 0.000 0.456 406 R N -0.123 120.368 120.500 -0.015 0.000 3.770 406 R HA -0.192 4.147 4.340 -0.002 0.000 0.305 406 R C 0.141 176.422 176.300 -0.031 0.000 1.184 406 R CA 0.574 56.675 56.100 0.001 0.000 0.823 406 R CB -1.554 28.752 30.300 0.010 0.000 1.285 406 R HN 0.200 nan 8.270 nan 0.000 0.499 407 D N 0.227 120.557 120.400 -0.117 0.000 2.087 407 D HA -0.117 4.522 4.640 -0.002 0.000 0.192 407 D C 0.259 176.482 176.300 -0.130 0.000 0.993 407 D CA 1.385 55.270 54.000 -0.193 0.000 0.828 407 D CB -0.066 40.499 40.800 -0.392 0.000 0.968 407 D HN 0.211 nan 8.370 nan 0.000 0.448 408 Y N 0.824 121.159 120.300 0.059 0.000 2.544 408 Y HA 0.096 4.645 4.550 -0.001 0.000 0.330 408 Y C 1.779 177.714 175.900 0.059 0.000 1.136 408 Y CA 0.236 58.383 58.100 0.078 0.000 1.417 408 Y CB 0.456 38.994 38.460 0.129 0.000 1.229 408 Y HN -0.106 nan 8.280 nan 0.000 0.532 409 R N 1.210 121.840 120.500 0.216 0.000 2.254 409 R HA 0.074 4.413 4.340 -0.002 0.000 0.195 409 R C -0.667 175.710 176.300 0.127 0.000 0.957 409 R CA 0.763 56.942 56.100 0.132 0.000 1.024 409 R CB 0.157 30.511 30.300 0.090 0.000 0.952 409 R HN 0.830 nan 8.270 nan 0.000 0.484 410 D N -3.101 117.395 120.400 0.161 0.000 2.639 410 D HA 0.252 4.891 4.640 -0.002 0.000 0.271 410 D C 0.067 176.459 176.300 0.153 0.000 1.254 410 D CA -0.515 53.561 54.000 0.128 0.000 0.810 410 D CB 0.586 41.449 40.800 0.104 0.000 1.351 410 D HN -0.168 nan 8.370 nan 0.000 0.427 411 A N -0.162 122.747 122.820 0.148 0.000 1.940 411 A HA -0.238 4.082 4.320 -0.002 0.000 0.219 411 A C 1.856 179.638 177.584 0.330 0.000 1.176 411 A CA 1.838 54.020 52.037 0.242 0.000 0.631 411 A CB -0.878 18.261 19.000 0.233 0.000 0.814 411 A HN 0.533 nan 8.150 nan 0.000 0.446 412 Q N -0.445 119.500 119.800 0.242 0.000 2.124 412 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 412 Q C 1.970 178.037 176.000 0.111 0.000 0.977 412 Q CA 1.788 57.706 55.803 0.192 0.000 0.850 412 Q CB -0.296 28.526 28.738 0.140 0.000 0.901 412 Q HN 0.854 nan 8.270 nan 0.000 0.429 413 E N -0.569 119.707 120.200 0.126 0.000 2.072 413 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 413 E C 1.647 178.237 176.600 -0.016 0.000 0.985 413 E CA 0.827 57.303 56.400 0.127 0.000 0.801 413 E CB -0.142 29.715 29.700 0.261 0.000 0.750 413 E HN 0.390 nan 8.360 nan 0.000 0.452 414 F N 1.210 120.917 119.950 -0.405 0.000 2.069 414 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 414 F C 2.060 177.614 175.800 -0.410 0.000 1.113 414 F CA 1.872 59.364 58.000 -0.847 0.000 1.214 414 F CB -0.574 38.014 39.000 -0.686 0.000 0.978 414 F HN 0.058 nan 8.300 nan 0.000 0.474 415 A N 0.640 123.308 122.820 -0.252 0.000 1.933 415 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 415 A C 2.407 179.763 177.584 -0.380 0.000 1.175 415 A CA 1.789 53.588 52.037 -0.397 0.000 0.628 415 A CB -1.629 17.116 19.000 -0.424 0.000 0.814 415 A HN 0.595 nan 8.150 nan 0.000 0.444 416 A N -0.222 122.465 122.820 -0.223 0.000 1.933 416 A HA -0.197 4.123 4.320 -0.002 0.000 0.218 416 A C 1.817 179.264 177.584 -0.228 0.000 1.175 416 A CA 1.997 53.933 52.037 -0.168 0.000 0.628 416 A CB -0.528 18.427 19.000 -0.074 0.000 0.814 416 A HN 0.450 nan 8.150 nan 0.000 0.444 417 D N -0.504 119.731 120.400 -0.274 0.000 2.123 417 D HA -0.070 4.569 4.640 -0.002 0.000 0.200 417 D C 2.098 178.130 176.300 -0.446 0.000 0.976 417 D CA 1.295 55.139 54.000 -0.259 0.000 0.831 417 D CB -0.256 40.481 40.800 -0.105 0.000 0.974 417 D HN 0.193 nan 8.370 nan 0.000 0.469 418 V N 0.856 120.335 119.914 -0.724 0.000 2.343 418 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 418 V C 2.387 177.992 176.094 -0.816 0.000 1.051 418 V CA 1.569 63.297 62.300 -0.953 0.000 1.036 418 V CB -0.356 30.583 31.823 -1.473 0.000 0.654 418 V HN 0.120 nan 8.190 nan 0.000 0.451 419 R N -0.481 119.691 120.500 -0.546 0.000 2.115 419 R HA -0.102 4.238 4.340 -0.002 0.000 0.230 419 R C 2.214 178.399 176.300 -0.192 0.000 1.111 419 R CA 1.214 57.181 56.100 -0.222 0.000 0.976 419 R CB -0.518 29.715 30.300 -0.113 0.000 0.870 419 R HN 0.402 nan 8.270 nan 0.000 0.445 420 L N 1.051 122.137 121.223 -0.229 0.000 2.012 420 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 420 L C 2.232 178.978 176.870 -0.208 0.000 1.073 420 L CA 1.740 56.482 54.840 -0.163 0.000 0.748 420 L CB -0.454 41.524 42.059 -0.136 0.000 0.891 420 L HN 0.186 nan 8.230 nan 0.000 0.431 421 M N -1.580 117.814 119.600 -0.344 0.000 2.082 421 M HA -0.290 4.189 4.480 -0.002 0.000 0.258 421 M C 2.135 178.165 176.300 -0.450 0.000 1.069 421 M CA 2.180 57.237 55.300 -0.404 0.000 1.102 421 M CB -0.250 31.985 32.600 -0.609 0.000 1.336 421 M HN 0.276 nan 8.290 nan 0.000 0.404 422 F N 0.233 119.923 119.950 -0.432 0.000 2.113 422 F HA -0.126 4.400 4.527 -0.002 0.000 0.297 422 F C 2.712 178.021 175.800 -0.818 0.000 1.103 422 F CA 1.522 59.114 58.000 -0.680 0.000 1.248 422 F CB -1.324 37.322 39.000 -0.589 0.000 0.999 422 F HN 0.185 nan 8.300 nan 0.000 0.475 423 S N 0.243 115.806 115.700 -0.229 0.000 2.383 423 S HA -0.192 4.277 4.470 -0.002 0.000 0.229 423 S C 1.849 176.406 174.600 -0.071 0.000 1.030 423 S CA 1.296 59.455 58.200 -0.069 0.000 1.002 423 S CB -0.457 62.757 63.200 0.024 0.000 0.829 423 S HN 0.357 nan 8.310 nan 0.000 0.467 424 N N 0.952 119.597 118.700 -0.093 0.000 2.120 424 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 424 N C 1.909 177.427 175.510 0.014 0.000 1.024 424 N CA 0.978 54.005 53.050 -0.040 0.000 0.852 424 N CB -1.000 37.473 38.487 -0.023 0.000 1.003 424 N HN 0.427 nan 8.380 nan 0.000 0.424 425 C N 0.580 119.857 119.300 -0.037 0.000 2.432 425 C HA -0.122 4.337 4.460 -0.002 0.000 0.277 425 C C 2.321 177.369 174.990 0.096 0.000 1.249 425 C CA 0.479 59.520 59.018 0.039 0.000 1.725 425 C CB -1.370 26.399 27.740 0.048 0.000 2.028 425 C HN 0.402 nan 8.230 nan 0.000 0.477 426 Y N 1.241 121.601 120.300 0.100 0.000 2.352 426 Y HA -0.042 4.507 4.550 -0.002 0.000 0.292 426 Y C 2.476 178.396 175.900 0.033 0.000 1.136 426 Y CA 1.484 59.617 58.100 0.055 0.000 1.227 426 Y CB -0.944 37.539 38.460 0.038 0.000 0.991 426 Y HN 0.464 nan 8.280 nan 0.000 0.545 427 K N -0.778 119.720 120.400 0.162 0.000 2.076 427 K HA -0.195 4.124 4.320 -0.002 0.000 0.204 427 K C 2.047 178.680 176.600 0.054 0.000 1.051 427 K CA 1.058 57.396 56.287 0.086 0.000 0.949 427 K CB -0.423 32.104 32.500 0.045 0.000 0.726 427 K HN 0.316 nan 8.250 nan 0.000 0.443 428 Y N 1.176 121.460 120.300 -0.028 0.000 2.286 428 Y HA 0.043 4.592 4.550 -0.002 0.000 0.293 428 Y C 0.216 176.102 175.900 -0.023 0.000 1.124 428 Y CA 0.671 58.744 58.100 -0.046 0.000 1.178 428 Y CB 0.406 38.852 38.460 -0.025 0.000 1.010 428 Y HN 0.017 nan 8.280 nan 0.000 0.536 429 N N 1.212 119.887 118.700 -0.040 0.000 2.417 429 N HA 0.258 4.997 4.740 -0.002 0.000 0.300 429 N C -2.754 172.739 175.510 -0.028 0.000 1.102 429 N CA -1.569 51.414 53.050 -0.112 0.000 0.886 429 N CB 1.100 39.497 38.487 -0.150 0.000 1.203 429 N HN -0.057 nan 8.380 nan 0.000 0.496 430 P HA 0.123 nan 4.420 nan 0.000 0.269 430 P C -1.749 175.602 177.300 0.085 0.000 1.215 430 P CA -0.860 62.265 63.100 0.042 0.000 0.780 430 P CB 0.190 31.927 31.700 0.062 0.000 0.898 431 P HA -0.131 nan 4.420 nan 0.000 0.226 431 P C 0.520 177.856 177.300 0.060 0.000 1.153 431 P CA 1.336 64.463 63.100 0.045 0.000 0.777 431 P CB -0.048 31.650 31.700 -0.002 0.000 0.794 432 D N -2.627 117.814 120.400 0.068 0.000 2.340 432 D HA -0.072 4.567 4.640 -0.002 0.000 0.217 432 D C 0.617 176.971 176.300 0.090 0.000 1.081 432 D CA -0.282 53.753 54.000 0.058 0.000 0.842 432 D CB -1.175 39.641 40.800 0.027 0.000 0.934 432 D HN 0.186 nan 8.370 nan 0.000 0.511 433 H N 1.556 120.647 119.070 0.035 0.000 2.707 433 H HA 0.025 4.580 4.556 -0.002 0.000 0.359 433 H C 0.438 175.796 175.328 0.049 0.000 1.113 433 H CA 0.187 56.261 56.048 0.043 0.000 1.422 433 H CB 1.318 31.114 29.762 0.056 0.000 1.443 433 H HN -0.159 nan 8.280 nan 0.000 0.591 434 D N 3.475 123.879 120.400 0.007 0.000 2.158 434 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 434 D C 2.039 178.469 176.300 0.217 0.000 0.995 434 D CA 0.927 54.983 54.000 0.092 0.000 0.846 434 D CB -0.017 40.783 40.800 0.001 0.000 0.941 434 D HN 0.339 nan 8.370 nan 0.000 0.456 435 V N 0.164 120.334 119.914 0.427 0.000 2.719 435 V HA -0.136 3.983 4.120 -0.002 0.000 0.252 435 V C 2.211 178.444 176.094 0.231 0.000 1.065 435 V CA 0.817 63.224 62.300 0.177 0.000 1.086 435 V CB 0.090 31.919 31.823 0.012 0.000 0.700 435 V HN 0.003 nan 8.190 nan 0.000 0.467 436 V N 0.566 120.634 119.914 0.257 0.000 2.427 436 V HA -0.154 3.965 4.120 -0.002 0.000 0.248 436 V C 2.793 179.021 176.094 0.222 0.000 1.051 436 V CA 1.862 64.328 62.300 0.277 0.000 1.048 436 V CB -1.079 30.894 31.823 0.250 0.000 0.666 436 V HN 0.615 nan 8.190 nan 0.000 0.456 437 A N -0.367 122.546 122.820 0.156 0.000 1.933 437 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 437 A C 2.224 179.859 177.584 0.085 0.000 1.175 437 A CA 2.201 54.290 52.037 0.087 0.000 0.628 437 A CB -0.454 18.584 19.000 0.063 0.000 0.814 437 A HN 0.514 nan 8.150 nan 0.000 0.444 438 M N -0.580 119.110 119.600 0.151 0.000 2.099 438 M HA -0.079 4.400 4.480 -0.002 0.000 0.262 438 M C 2.550 178.995 176.300 0.241 0.000 1.067 438 M CA 1.375 56.802 55.300 0.212 0.000 1.124 438 M CB -0.426 32.300 32.600 0.210 0.000 1.353 438 M HN 0.434 nan 8.290 nan 0.000 0.410 439 A N 0.715 123.707 122.820 0.288 0.000 1.908 439 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 439 A C 2.199 179.690 177.584 -0.155 0.000 1.181 439 A CA 1.684 53.746 52.037 0.042 0.000 0.627 439 A CB -0.681 18.408 19.000 0.148 0.000 0.818 439 A HN 0.430 nan 8.150 nan 0.000 0.445 440 R N -0.338 120.169 120.500 0.011 0.000 2.081 440 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 440 R C 2.238 178.432 176.300 -0.178 0.000 1.131 440 R CA 1.716 57.763 56.100 -0.087 0.000 0.960 440 R CB -0.313 29.951 30.300 -0.061 0.000 0.856 440 R HN 0.540 nan 8.270 nan 0.000 0.436 441 K N 0.418 120.716 120.400 -0.171 0.000 2.026 441 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 441 K C 2.064 178.540 176.600 -0.206 0.000 1.048 441 K CA 1.054 57.174 56.287 -0.278 0.000 0.929 441 K CB -0.233 31.944 32.500 -0.538 0.000 0.713 441 K HN 0.009 nan 8.250 nan 0.000 0.439 442 L N 1.607 122.785 121.223 -0.077 0.000 2.093 442 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 442 L C 2.445 179.231 176.870 -0.140 0.000 1.085 442 L CA 1.622 56.501 54.840 0.065 0.000 0.755 442 L CB -0.335 41.859 42.059 0.225 0.000 0.904 442 L HN 0.181 nan 8.230 nan 0.000 0.435 443 Q N -1.028 118.361 119.800 -0.685 0.000 2.167 443 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 443 Q C 2.008 177.932 176.000 -0.127 0.000 0.970 443 Q CA 1.809 57.141 55.803 -0.784 0.000 0.855 443 Q CB -0.231 27.803 28.738 -1.173 0.000 0.911 443 Q HN 0.632 nan 8.270 nan 0.000 0.438 444 D N -0.793 119.556 120.400 -0.084 0.000 2.104 444 D HA -0.160 4.479 4.640 -0.002 0.000 0.194 444 D C 1.790 178.200 176.300 0.183 0.000 0.994 444 D CA 1.516 55.576 54.000 0.101 0.000 0.830 444 D CB 0.209 41.015 40.800 0.009 0.000 0.959 444 D HN 0.214 nan 8.370 nan 0.000 0.452 445 V N 0.986 120.944 119.914 0.073 0.000 2.255 445 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 445 V C 2.357 178.548 176.094 0.162 0.000 1.051 445 V CA 1.867 64.211 62.300 0.073 0.000 1.018 445 V CB -0.895 30.856 31.823 -0.120 0.000 0.641 445 V HN 0.224 nan 8.190 nan 0.000 0.445 446 F N 1.367 121.362 119.950 0.075 0.000 2.069 446 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 446 F C 2.538 178.437 175.800 0.165 0.000 1.113 446 F CA 2.106 60.184 58.000 0.130 0.000 1.214 446 F CB -0.373 38.722 39.000 0.158 0.000 0.978 446 F HN 0.127 nan 8.300 nan 0.000 0.474 447 E N -0.065 120.107 120.200 -0.046 0.000 2.106 447 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 447 E C 2.287 178.766 176.600 -0.202 0.000 0.984 447 E CA 1.263 57.547 56.400 -0.192 0.000 0.806 447 E CB -0.771 28.896 29.700 -0.056 0.000 0.750 447 E HN 0.458 nan 8.360 nan 0.000 0.458 448 F N 0.961 120.877 119.950 -0.056 0.000 2.146 448 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 448 F C 2.682 178.474 175.800 -0.015 0.000 1.096 448 F CA 1.200 59.186 58.000 -0.023 0.000 1.275 448 F CB -0.168 38.829 39.000 -0.004 0.000 1.008 448 F HN -0.068 nan 8.300 nan 0.000 0.480 449 R N -1.350 119.222 120.500 0.120 0.000 2.119 449 R HA -0.167 4.172 4.340 -0.002 0.000 0.222 449 R C 2.227 178.598 176.300 0.118 0.000 1.088 449 R CA 0.836 57.004 56.100 0.113 0.000 0.984 449 R CB -0.594 29.761 30.300 0.092 0.000 0.884 449 R HN 0.290 nan 8.270 nan 0.000 0.447 450 Y N 0.717 120.884 120.300 -0.221 0.000 2.207 450 Y HA -0.173 4.377 4.550 -0.000 0.000 0.287 450 Y C 1.965 177.817 175.900 -0.080 0.000 1.156 450 Y CA 1.500 59.473 58.100 -0.213 0.000 1.182 450 Y CB -0.315 37.732 38.460 -0.689 0.000 0.979 450 Y HN 0.177 nan 8.280 nan 0.000 0.521 451 A N -0.072 122.675 122.820 -0.123 0.000 2.125 451 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 451 A C 1.920 179.406 177.584 -0.163 0.000 1.156 451 A CA 1.424 53.361 52.037 -0.167 0.000 0.671 451 A CB -0.498 18.395 19.000 -0.179 0.000 0.794 451 A HN 0.505 nan 8.150 nan 0.000 0.459 452 K N -0.939 119.398 120.400 -0.106 0.000 2.504 452 K HA 0.178 4.497 4.320 -0.002 0.000 0.199 452 K C 0.243 176.598 176.600 -0.409 0.000 1.028 452 K CA -0.388 55.813 56.287 -0.142 0.000 1.164 452 K CB -0.186 32.309 32.500 -0.008 0.000 0.877 452 K HN 0.479 nan 8.250 nan 0.000 0.508 453 M N 3.225 122.537 119.600 -0.480 0.000 2.261 453 M HA 0.004 4.484 4.480 -0.002 0.000 0.350 453 M C -2.170 173.871 176.300 -0.433 0.000 1.343 453 M CA -1.517 53.410 55.300 -0.620 0.000 1.003 453 M CB 0.204 32.514 32.600 -0.482 0.000 1.848 453 M HN -0.099 nan 8.290 nan 0.000 0.456 454 P HA 0.074 nan 4.420 nan 0.000 0.268 454 P C -0.892 176.310 177.300 -0.163 0.000 1.205 454 P CA -0.031 62.931 63.100 -0.230 0.000 0.771 454 P CB 0.361 31.953 31.700 -0.180 0.000 0.858 455 D N 0.000 120.329 120.400 -0.119 0.000 6.856 455 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 455 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 455 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 455 D HN 0.000 nan 8.370 nan 0.000 0.683