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 1pya_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDDDVLDGIV SYDRAETKNA YIGQINMTTA S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 E N 0.767 120.960 120.200 -0.012 0.000 2.204 2 E HA -0.126 nan 4.350 nan 0.000 0.195 2 E C 1.741 178.333 176.600 -0.014 0.000 0.990 2 E CA 2.060 58.453 56.400 -0.011 0.000 0.821 2 E CB -0.154 29.541 29.700 -0.009 0.000 0.750 2 E HN 0.454 8.808 8.360 -0.010 0.000 0.477 3 L N -1.000 120.213 121.223 -0.017 0.000 2.042 3 L HA -0.339 nan 4.340 nan 0.000 0.210 3 L C 1.391 178.247 176.870 -0.024 0.000 1.076 3 L CA 2.649 57.476 54.840 -0.021 0.000 0.749 3 L CB -0.451 41.594 42.059 -0.024 0.000 0.893 3 L HN -0.057 8.139 8.230 -0.016 0.025 0.432 4 D N -1.742 118.643 120.400 -0.025 0.000 2.218 4 D HA -0.255 nan 4.640 nan 0.000 0.204 4 D C 1.807 178.095 176.300 -0.021 0.000 0.976 4 D CA 3.667 57.650 54.000 -0.027 0.000 0.853 4 D CB -0.271 40.513 40.800 -0.026 0.000 0.939 4 D HN -0.468 7.788 8.370 -0.023 0.100 0.481 5 A N -1.314 121.496 122.820 -0.016 0.000 1.969 5 A HA -0.170 nan 4.320 nan 0.000 0.218 5 A C 1.761 179.337 177.584 -0.013 0.000 1.169 5 A CA 2.801 54.830 52.037 -0.013 0.000 0.635 5 A CB -0.501 18.492 19.000 -0.010 0.000 0.810 5 A HN -0.475 7.549 8.150 -0.016 0.116 0.445 6 K N -1.478 118.913 120.400 -0.015 0.000 2.044 6 K HA -0.184 nan 4.320 nan 0.000 0.204 6 K C 2.382 178.972 176.600 -0.016 0.000 1.049 6 K CA 1.952 58.230 56.287 -0.014 0.000 0.945 6 K CB -0.323 32.169 32.500 -0.014 0.000 0.724 6 K HN -0.657 7.481 8.250 -0.016 0.103 0.440 7 L N 0.127 121.337 121.223 -0.021 0.000 1.989 7 L HA -0.378 nan 4.340 nan 0.000 0.211 7 L C 2.358 179.215 176.870 -0.022 0.000 1.071 7 L CA 2.906 57.730 54.840 -0.026 0.000 0.749 7 L CB -0.793 41.244 42.059 -0.037 0.000 0.890 7 L HN 0.291 8.507 8.230 -0.023 0.000 0.431 8 N N -1.331 117.357 118.700 -0.020 0.000 2.192 8 N HA -0.320 nan 4.740 nan 0.000 0.188 8 N C 2.711 178.214 175.510 -0.011 0.000 1.013 8 N CA 2.960 56.001 53.050 -0.015 0.000 0.863 8 N CB -0.615 37.864 38.487 -0.013 0.000 0.990 8 N HN 0.277 8.535 8.380 -0.021 0.109 0.430 9 K N -0.812 119.582 120.400 -0.010 0.000 2.211 9 K HA -0.213 nan 4.320 nan 0.000 0.203 9 K C 0.974 177.570 176.600 -0.006 0.000 1.050 9 K CA 2.354 58.637 56.287 -0.007 0.000 0.945 9 K CB -0.419 32.077 32.500 -0.007 0.000 0.732 9 K HN -0.668 7.559 8.250 -0.011 0.016 0.451 10 L N -2.422 118.797 121.223 -0.008 0.000 2.599 10 L HA 0.004 nan 4.340 nan 0.000 0.230 10 L C 0.675 177.542 176.870 -0.005 0.000 1.141 10 L CA -0.348 54.488 54.840 -0.007 0.000 0.877 10 L CB -0.440 41.614 42.059 -0.009 0.000 1.009 10 L HN -0.338 7.737 8.230 -0.011 0.149 0.447 11 G N -2.451 106.345 108.800 -0.005 0.000 2.175 11 G HA2 -0.389 nan 3.960 nan 0.000 0.244 11 G HA3 -0.389 nan 3.960 nan 0.000 0.244 11 G C -0.619 174.278 174.900 -0.005 0.000 0.982 11 G CA -0.003 45.095 45.100 -0.003 0.000 0.641 11 G HN -0.381 7.715 8.290 -0.007 0.190 0.527 12 V N 2.044 121.950 119.914 -0.013 0.000 2.617 12 V HA 0.099 nan 4.120 nan 0.000 0.298 12 V C -1.599 174.477 176.094 -0.030 0.000 1.048 12 V CA 0.055 62.342 62.300 -0.023 0.000 0.964 12 V CB 1.035 32.836 31.823 -0.037 0.000 1.004 12 V HN -0.521 7.628 8.190 -0.015 0.032 0.466 13 D N 2.242 122.620 120.400 -0.037 0.000 2.552 13 D HA 0.147 nan 4.640 nan 0.000 0.239 13 D C -1.347 174.909 176.300 -0.074 0.000 1.139 13 D CA -1.391 52.584 54.000 -0.042 0.000 0.914 13 D CB 2.393 43.181 40.800 -0.021 0.000 1.461 13 D HN -0.254 8.093 8.370 -0.038 0.000 0.462 14 R N -1.567 118.886 120.500 -0.078 0.000 2.613 14 R HA 0.248 nan 4.340 nan 0.000 0.361 14 R C -0.369 175.890 176.300 -0.069 0.000 1.072 14 R CA -0.577 55.454 56.100 -0.115 0.000 1.089 14 R CB 0.516 30.749 30.300 -0.112 0.000 1.343 14 R HN 0.254 8.490 8.270 -0.056 0.000 0.571 15 I N 1.232 121.783 120.570 -0.032 0.000 2.441 15 I HA -0.106 nan 4.170 nan 0.000 0.287 15 I C -1.814 174.315 176.117 0.021 0.000 1.049 15 I CA 0.574 61.871 61.300 -0.004 0.000 1.381 15 I CB 1.071 39.073 38.000 0.004 0.000 1.409 15 I HN -0.412 7.995 8.210 -0.029 -0.215 0.523 16 A N 7.788 130.627 122.820 0.031 0.000 2.855 16 A HA 0.457 nan 4.320 nan 0.000 0.313 16 A C -1.496 176.116 177.584 0.048 0.000 1.173 16 A CA -0.636 51.439 52.037 0.063 0.000 0.753 16 A CB 0.815 19.864 19.000 0.083 0.000 1.200 16 A HN 0.217 8.380 8.150 0.020 0.000 0.442 17 I N 2.962 123.554 120.570 0.036 0.000 2.509 17 I HA 0.218 nan 4.170 nan 0.000 0.293 17 I C -1.440 174.682 176.117 0.009 0.000 1.020 17 I CA -1.332 59.983 61.300 0.025 0.000 1.088 17 I CB 4.643 42.656 38.000 0.021 0.000 1.267 17 I HN 0.543 8.775 8.210 0.037 0.000 0.430 18 S N 6.776 122.477 115.700 0.001 0.000 2.499 18 S HA 0.336 nan 4.470 nan 0.000 0.279 18 S C -1.046 173.543 174.600 -0.019 0.000 1.219 18 S CA -3.417 54.754 58.200 -0.049 0.000 1.062 18 S CB 0.598 63.779 63.200 -0.033 0.000 0.978 18 S HN 0.216 8.538 8.310 0.019 0.000 0.489 19 P HA 0.095 nan 4.420 nan 0.000 0.245 19 P C -1.239 176.209 177.300 0.246 0.000 1.212 19 P CA 0.643 63.790 63.100 0.079 0.000 0.774 19 P CB 0.525 32.272 31.700 0.078 0.000 0.999 20 Y N 0.335 120.691 120.300 0.093 0.000 2.354 20 Y HA 0.044 nan 4.550 nan 0.000 0.322 20 Y C 0.205 176.120 175.900 0.025 0.000 1.253 20 Y CA -2.235 55.928 58.100 0.105 0.000 1.272 20 Y CB 0.601 39.213 38.460 0.253 0.000 1.255 20 Y HN -0.655 7.636 8.280 0.131 0.068 0.500 21 K N 1.117 121.571 120.400 0.090 0.000 2.322 21 K HA 0.004 nan 4.320 nan 0.000 0.283 21 K C 1.077 177.523 176.600 -0.257 0.000 1.042 21 K CA 0.392 56.618 56.287 -0.102 0.000 0.958 21 K CB 0.394 32.776 32.500 -0.196 0.000 0.984 21 K HN 0.197 8.483 8.250 0.060 0.000 0.473 22 Q N 3.373 123.064 119.800 -0.182 0.000 2.451 22 Q HA -0.344 nan 4.340 nan 0.000 0.176 22 Q C -0.653 175.355 176.000 0.012 0.000 2.730 22 Q CA 2.109 57.793 55.803 -0.199 0.000 0.574 22 Q CB -0.514 27.948 28.738 -0.462 0.000 0.548 22 Q HN 0.572 8.778 8.270 -0.107 0.000 0.607 23 W N -0.312 121.074 121.300 0.142 0.000 2.315 23 W HA 0.160 nan 4.660 nan 0.000 0.316 23 W C -0.002 176.588 176.519 0.118 0.000 1.211 23 W CA -1.528 55.912 57.345 0.158 0.000 1.201 23 W CB 0.386 29.993 29.460 0.245 0.000 1.184 23 W HN -0.222 7.950 8.180 0.144 0.095 0.544 24 T N -0.954 113.783 114.554 0.306 0.000 2.816 24 T HA 0.233 nan 4.350 nan 0.000 0.282 24 T C -0.270 174.496 174.700 0.110 0.000 0.993 24 T CA -0.706 61.489 62.100 0.158 0.000 0.994 24 T CB 1.284 70.222 68.868 0.116 0.000 1.025 24 T HN -0.075 8.362 8.240 0.329 0.000 0.529 25 R N -0.988 119.527 120.500 0.026 0.000 2.817 25 R HA 0.358 nan 4.340 nan 0.000 0.268 25 R C -1.125 175.173 176.300 -0.003 0.000 1.027 25 R CA -0.800 55.278 56.100 -0.038 0.000 0.928 25 R CB 3.439 33.635 30.300 -0.174 0.000 1.228 25 R HN 0.104 8.394 8.270 0.033 0.000 0.469 26 G N -0.602 108.192 108.800 -0.010 0.000 2.448 26 G HA2 0.118 nan 3.960 nan 0.000 0.285 26 G HA3 0.118 nan 3.960 nan 0.000 0.285 26 G C -1.364 173.568 174.900 0.054 0.000 1.176 26 G CA -0.944 44.171 45.100 0.025 0.000 0.852 26 G HN 0.181 8.817 8.290 -0.034 -0.367 0.530 27 Y N 2.254 122.543 120.300 -0.019 0.000 2.717 27 Y HA -0.333 nan 4.550 nan 0.000 0.330 27 Y C 0.275 176.170 175.900 -0.007 0.000 1.217 27 Y CA 0.779 58.882 58.100 0.005 0.000 1.506 27 Y CB 0.059 38.511 38.460 -0.014 0.000 1.268 27 Y HN 0.057 8.455 8.280 0.196 0.000 0.561 28 M N 0.680 119.917 119.600 -0.605 0.000 2.990 28 M HA -0.433 nan 4.480 nan 0.000 0.206 28 M C -0.788 175.381 176.300 -0.218 0.000 0.594 28 M CA 1.517 56.525 55.300 -0.486 0.000 0.787 28 M CB -0.988 31.322 32.600 -0.484 0.000 2.812 28 M HN 0.528 8.497 8.290 -0.535 0.000 0.300 29 E N 0.512 120.626 120.200 -0.143 0.000 2.360 29 E HA 0.211 nan 4.350 nan 0.000 0.269 29 E C -1.365 175.186 176.600 -0.081 0.000 1.022 29 E CA -2.040 54.305 56.400 -0.093 0.000 0.887 29 E CB 0.111 29.763 29.700 -0.080 0.000 0.990 29 E HN -0.645 7.577 8.360 -0.130 0.061 0.426 30 P HA -0.107 nan 4.420 nan 0.000 0.271 30 P C 0.386 177.670 177.300 -0.027 0.000 1.220 30 P CA 0.360 63.438 63.100 -0.036 0.000 0.768 30 P CB 0.209 31.898 31.700 -0.017 0.000 0.848 31 G N 3.378 112.165 108.800 -0.022 0.000 2.211 31 G HA2 -0.280 nan 3.960 nan 0.000 0.201 31 G HA3 -0.280 nan 3.960 nan 0.000 0.201 31 G C -0.564 174.318 174.900 -0.030 0.000 0.997 31 G CA -0.366 44.727 45.100 -0.011 0.000 0.652 31 G HN 0.398 8.673 8.290 -0.024 0.000 0.500 32 N N 0.976 119.649 118.700 -0.044 0.000 2.482 32 N HA -0.006 nan 4.740 nan 0.000 0.260 32 N C -0.510 174.999 175.510 -0.003 0.000 1.236 32 N CA 0.688 53.719 53.050 -0.032 0.000 0.938 32 N CB 0.765 39.242 38.487 -0.018 0.000 1.128 32 N HN -0.619 7.672 8.380 -0.052 0.057 0.448 33 I N 1.274 121.849 120.570 0.009 0.000 2.359 33 I HA 0.098 nan 4.170 nan 0.000 0.294 33 I C -0.728 175.405 176.117 0.027 0.000 0.987 33 I CA -0.167 61.143 61.300 0.017 0.000 1.225 33 I CB 1.600 39.609 38.000 0.015 0.000 1.366 33 I HN 0.547 8.652 8.210 0.006 0.109 0.466 34 G N 5.462 114.279 108.800 0.029 0.000 2.699 34 G HA2 -0.320 nan 3.960 nan 0.000 0.686 34 G HA3 -0.320 nan 3.960 nan 0.000 0.686 34 G C -1.045 173.893 174.900 0.063 0.000 1.301 34 G CA -0.456 44.666 45.100 0.036 0.000 0.816 34 G HN 0.327 8.630 8.290 0.023 0.000 0.595 35 N N 1.462 120.202 118.700 0.067 0.000 2.282 35 N HA 0.243 nan 4.740 nan 0.000 0.240 35 N C -0.146 175.448 175.510 0.140 0.000 1.182 35 N CA -0.276 52.846 53.050 0.120 0.000 0.874 35 N CB 0.999 39.535 38.487 0.082 0.000 1.126 35 N HN 0.002 8.847 8.380 0.040 -0.441 0.516 36 G N 0.364 109.204 108.800 0.068 0.000 2.795 36 G HA2 0.270 nan 3.960 nan 0.000 0.267 36 G HA3 0.270 nan 3.960 nan 0.000 0.267 36 G C -3.255 171.648 174.900 0.005 0.000 1.362 36 G CA -0.633 44.408 45.100 -0.098 0.000 1.048 36 G HN 0.116 8.390 8.290 0.078 0.063 0.547 37 Y N -5.946 114.289 120.300 -0.108 0.000 2.656 37 Y HA 0.303 nan 4.550 nan 0.000 0.334 37 Y C -1.814 174.035 175.900 -0.085 0.000 1.179 37 Y CA -1.121 56.908 58.100 -0.118 0.000 1.050 37 Y CB 1.110 39.338 38.460 -0.388 0.000 1.308 37 Y HN -0.366 7.660 8.280 -0.424 0.000 0.456 38 V N 0.923 120.972 119.914 0.224 0.000 2.823 38 V HA 0.296 nan 4.120 nan 0.000 0.312 38 V C -0.211 175.961 176.094 0.130 0.000 1.072 38 V CA -0.515 61.869 62.300 0.140 0.000 0.937 38 V CB 1.434 33.304 31.823 0.078 0.000 1.013 38 V HN 0.259 8.579 8.190 0.215 0.000 0.430 39 T N 3.830 118.442 114.554 0.097 0.000 2.804 39 T HA 0.612 nan 4.350 nan 0.000 0.290 39 T C -1.706 173.014 174.700 0.034 0.000 1.099 39 T CA -0.676 61.453 62.100 0.048 0.000 1.011 39 T CB 1.940 70.830 68.868 0.037 0.000 1.291 39 T HN -0.088 8.206 8.240 0.089 0.000 0.523 40 G N -0.469 108.342 108.800 0.018 0.000 2.548 40 G HA2 0.265 nan 3.960 nan 0.000 0.301 40 G HA3 0.265 nan 3.960 nan 0.000 0.301 40 G C -2.390 172.513 174.900 0.006 0.000 1.349 40 G CA -0.020 45.089 45.100 0.015 0.000 0.792 40 G HN -0.097 8.198 8.290 0.007 0.000 0.481 41 L N 0.898 122.123 121.223 0.004 0.000 2.325 41 L HA 0.302 nan 4.340 nan 0.000 0.281 41 L C -0.633 176.233 176.870 -0.005 0.000 1.004 41 L CA -0.228 54.612 54.840 -0.001 0.000 0.823 41 L CB 1.596 43.655 42.059 0.000 0.000 1.236 41 L HN 0.063 8.297 8.230 0.008 0.000 0.415 42 K N 4.674 125.066 120.400 -0.013 0.000 2.579 42 K HA 0.282 nan 4.320 nan 0.000 0.250 42 K C -1.241 175.341 176.600 -0.030 0.000 0.952 42 K CA -0.025 56.249 56.287 -0.022 0.000 0.857 42 K CB 0.947 33.428 32.500 -0.031 0.000 1.123 42 K HN 0.279 8.521 8.250 -0.015 0.000 0.433 43 V N 1.829 121.727 119.914 -0.027 0.000 2.448 43 V HA 0.432 nan 4.120 nan 0.000 0.295 43 V C -0.861 175.210 176.094 -0.039 0.000 1.025 43 V CA -1.702 60.579 62.300 -0.032 0.000 0.859 43 V CB 0.998 32.809 31.823 -0.020 0.000 0.988 43 V HN 0.435 8.613 8.190 -0.020 0.000 0.431 44 D N 2.616 122.982 120.400 -0.057 0.000 2.599 44 D HA 0.265 nan 4.640 nan 0.000 0.252 44 D C -1.947 174.311 176.300 -0.070 0.000 1.232 44 D CA -0.150 53.815 54.000 -0.059 0.000 0.819 44 D CB 2.526 43.285 40.800 -0.070 0.000 1.401 44 D HN 0.094 8.423 8.370 -0.068 0.000 0.429 45 A N -0.122 122.665 122.820 -0.055 0.000 2.423 45 A HA 0.499 nan 4.320 nan 0.000 0.304 45 A C -1.712 175.844 177.584 -0.047 0.000 1.104 45 A CA -0.381 51.626 52.037 -0.051 0.000 0.757 45 A CB 2.577 21.560 19.000 -0.027 0.000 1.313 45 A HN 0.299 8.424 8.150 -0.043 0.000 0.423 46 G N -1.746 107.029 108.800 -0.041 0.000 2.690 46 G HA2 0.549 nan 3.960 nan 0.000 0.293 46 G HA3 0.549 nan 3.960 nan 0.000 0.293 46 G C -1.832 173.064 174.900 -0.007 0.000 1.399 46 G CA -0.634 44.451 45.100 -0.026 0.000 0.890 46 G HN 0.527 8.794 8.290 -0.037 0.000 0.485 47 V N -3.632 116.282 119.914 0.001 0.000 3.074 47 V HA 0.723 nan 4.120 nan 0.000 0.314 47 V C -2.284 173.818 176.094 0.012 0.000 1.117 47 V CA -2.264 60.041 62.300 0.008 0.000 1.014 47 V CB 3.867 35.694 31.823 0.006 0.000 1.057 47 V HN 0.050 8.240 8.190 -0.000 0.000 0.438 48 R N 0.514 121.023 120.500 0.015 0.000 2.626 48 R HA 0.321 nan 4.340 nan 0.000 0.274 48 R C -1.234 175.073 176.300 0.013 0.000 1.031 48 R CA -0.443 55.666 56.100 0.015 0.000 0.898 48 R CB 2.623 32.934 30.300 0.020 0.000 1.222 48 R HN 0.240 8.519 8.270 0.015 0.000 0.455 49 D N 4.236 124.642 120.400 0.011 0.000 2.443 49 D HA -0.050 nan 4.640 nan 0.000 0.239 49 D C -0.290 176.016 176.300 0.009 0.000 1.136 49 D CA 0.204 54.209 54.000 0.009 0.000 0.879 49 D CB 0.803 41.608 40.800 0.008 0.000 1.195 49 D HN 0.056 8.433 8.370 0.011 0.000 0.443 50 K N 0.893 121.298 120.400 0.008 0.000 2.401 50 K HA -0.079 nan 4.320 nan 0.000 0.278 50 K C -1.092 175.512 176.600 0.007 0.000 1.018 50 K CA 0.142 56.433 56.287 0.008 0.000 0.981 50 K CB 0.591 33.095 32.500 0.006 0.000 0.933 50 K HN 0.113 8.367 8.250 0.007 0.000 0.477 51 S N 6.126 121.830 115.700 0.007 0.000 2.798 51 S HA 0.322 nan 4.470 nan 0.000 0.312 51 S C -0.505 174.098 174.600 0.004 0.000 1.122 51 S CA -0.898 57.305 58.200 0.005 0.000 0.949 51 S CB 2.389 65.592 63.200 0.006 0.000 1.235 51 S HN -0.019 8.807 8.310 0.007 -0.511 0.552 52 D N -3.260 117.142 120.400 0.003 0.000 2.392 52 D HA -0.228 nan 4.640 nan 0.000 0.228 52 D C -1.069 175.232 176.300 0.001 0.000 1.003 52 D CA 1.142 55.143 54.000 0.002 0.000 0.917 52 D CB -0.597 40.204 40.800 0.001 0.000 0.890 52 D HN 0.006 8.378 8.370 0.003 0.000 0.532 53 D N -0.357 120.044 120.400 0.002 0.000 2.575 53 D HA 0.180 nan 4.640 nan 0.000 0.250 53 D C -0.628 175.672 176.300 0.001 0.000 1.279 53 D CA -0.539 53.461 54.000 0.000 0.000 0.925 53 D CB 2.819 43.619 40.800 -0.000 0.000 1.261 53 D HN -0.685 7.608 8.370 0.003 0.078 0.567 54 D N 6.329 126.729 120.400 -0.000 0.000 2.178 54 D HA -0.151 nan 4.640 nan 0.000 0.202 54 D C 1.841 178.140 176.300 -0.002 0.000 0.974 54 D CA 2.971 56.971 54.000 0.000 0.000 0.841 54 D CB 0.168 40.967 40.800 -0.001 0.000 0.953 54 D HN 0.458 8.827 8.370 -0.001 0.000 0.478 55 V N 0.091 120.001 119.914 -0.006 0.000 2.307 55 V HA -0.325 nan 4.120 nan 0.000 0.245 55 V C 1.872 177.961 176.094 -0.008 0.000 1.045 55 V CA 3.903 66.195 62.300 -0.012 0.000 1.024 55 V CB -0.630 31.183 31.823 -0.016 0.000 0.651 55 V HN -0.464 7.843 8.190 -0.006 -0.120 0.449 56 L N -1.772 119.449 121.223 -0.003 0.000 2.093 56 L HA -0.417 nan 4.340 nan 0.000 0.208 56 L C 1.933 178.809 176.870 0.011 0.000 1.085 56 L CA 2.981 57.823 54.840 0.003 0.000 0.755 56 L CB -0.819 41.242 42.059 0.003 0.000 0.904 56 L HN -0.754 7.700 8.230 -0.003 -0.226 0.435 57 D N -0.814 119.593 120.400 0.011 0.000 2.144 57 D HA -0.234 nan 4.640 nan 0.000 0.199 57 D C 2.791 179.107 176.300 0.028 0.000 0.984 57 D CA 3.667 57.678 54.000 0.018 0.000 0.834 57 D CB -0.722 40.086 40.800 0.014 0.000 0.955 57 D HN -0.254 8.121 8.370 0.007 0.000 0.465 58 G N -0.031 108.783 108.800 0.022 0.000 2.421 58 G HA2 -0.256 nan 3.960 nan 0.000 0.216 58 G HA3 -0.256 nan 3.960 nan 0.000 0.216 58 G C 1.220 176.151 174.900 0.052 0.000 1.171 58 G CA 1.928 47.047 45.100 0.032 0.000 0.775 58 G HN 0.034 8.242 8.290 0.012 0.089 0.543 59 I N 2.360 122.946 120.570 0.025 0.000 2.127 59 I HA -0.553 nan 4.170 nan 0.000 0.241 59 I C 1.873 178.037 176.117 0.078 0.000 1.075 59 I CA 4.171 65.491 61.300 0.033 0.000 1.334 59 I CB 0.008 38.011 38.000 0.005 0.000 1.040 59 I HN -0.174 7.969 8.210 0.010 0.073 0.405 60 V N -1.312 118.635 119.914 0.056 0.000 2.307 60 V HA -0.492 nan 4.120 nan 0.000 0.245 60 V C 1.843 177.975 176.094 0.063 0.000 1.045 60 V CA 4.734 67.066 62.300 0.053 0.000 1.024 60 V CB -0.923 30.920 31.823 0.034 0.000 0.651 60 V HN 0.102 8.316 8.190 0.040 0.000 0.449 61 S N 0.779 116.518 115.700 0.064 0.000 2.419 61 S HA -0.437 nan 4.470 nan 0.000 0.233 61 S C 2.010 176.649 174.600 0.064 0.000 1.016 61 S CA 3.337 61.568 58.200 0.053 0.000 0.974 61 S CB -0.040 63.189 63.200 0.049 0.000 0.786 61 S HN -0.403 7.944 8.310 0.061 0.000 0.492 62 Y N 3.349 123.643 120.300 -0.011 0.000 2.163 62 Y HA -0.408 nan 4.550 nan 0.000 0.288 62 Y C 1.176 177.063 175.900 -0.022 0.000 1.136 62 Y CA 4.055 62.145 58.100 -0.017 0.000 1.147 62 Y CB 0.269 38.716 38.460 -0.021 0.000 0.987 62 Y HN -0.277 8.122 8.280 0.217 0.011 0.509 63 D N -1.322 119.159 120.400 0.135 0.000 2.144 63 D HA -0.329 nan 4.640 nan 0.000 0.199 63 D C 2.573 178.867 176.300 -0.009 0.000 0.984 63 D CA 3.686 57.721 54.000 0.060 0.000 0.834 63 D CB -0.033 40.809 40.800 0.070 0.000 0.955 63 D HN -0.187 8.207 8.370 0.175 0.081 0.465 64 R N -2.026 118.470 120.500 -0.007 0.000 2.115 64 R HA -0.265 nan 4.340 nan 0.000 0.230 64 R C 2.167 178.435 176.300 -0.055 0.000 1.111 64 R CA 2.588 58.680 56.100 -0.014 0.000 0.976 64 R CB -0.188 30.111 30.300 -0.001 0.000 0.870 64 R HN -0.003 8.271 8.270 0.015 0.005 0.445 65 A N -0.893 121.856 122.820 -0.119 0.000 1.930 65 A HA -0.188 nan 4.320 nan 0.000 0.217 65 A C 2.156 179.625 177.584 -0.191 0.000 1.175 65 A CA 2.927 54.863 52.037 -0.168 0.000 0.627 65 A CB -0.937 17.904 19.000 -0.266 0.000 0.815 65 A HN -0.366 7.615 8.150 -0.127 0.093 0.443 66 E N -2.294 117.763 120.200 -0.238 0.000 2.153 66 E HA -0.387 nan 4.350 nan 0.000 0.194 66 E C 2.202 178.703 176.600 -0.166 0.000 0.988 66 E CA 3.595 59.866 56.400 -0.216 0.000 0.811 66 E CB 0.017 29.596 29.700 -0.202 0.000 0.746 66 E HN 0.120 8.318 8.360 -0.271 0.000 0.466 67 T N -2.060 112.446 114.554 -0.080 0.000 3.065 67 T HA 0.041 nan 4.350 nan 0.000 0.252 67 T C 0.202 174.964 174.700 0.103 0.000 1.099 67 T CA 0.598 62.733 62.100 0.059 0.000 1.063 67 T CB 0.003 68.918 68.868 0.078 0.000 0.948 67 T HN -0.684 7.373 8.240 -0.077 0.136 0.506 68 K N 0.758 121.174 120.400 0.026 0.000 2.237 68 K HA 0.018 nan 4.320 nan 0.000 0.270 68 K C -0.199 176.419 176.600 0.030 0.000 1.015 68 K CA 0.290 56.590 56.287 0.022 0.000 0.949 68 K CB 0.946 33.438 32.500 -0.013 0.000 0.976 68 K HN -0.420 7.652 8.250 -0.022 0.164 0.472 69 N N -1.446 117.276 118.700 0.037 0.000 1.150 69 N HA -0.424 nan 4.740 nan 0.000 0.130 69 N C -0.733 174.814 175.510 0.062 0.000 0.650 69 N CA 2.264 55.337 53.050 0.038 0.000 0.910 69 N CB -0.658 37.839 38.487 0.016 0.000 1.255 69 N HN 0.243 8.643 8.380 0.033 0.000 0.537 70 A N 0.862 123.711 122.820 0.048 0.000 2.522 70 A HA -0.052 nan 4.320 nan 0.000 0.256 70 A C -0.673 176.963 177.584 0.088 0.000 1.086 70 A CA 0.461 52.540 52.037 0.070 0.000 0.763 70 A CB 0.443 19.467 19.000 0.039 0.000 1.024 70 A HN 0.196 8.362 8.150 0.027 0.000 0.502 71 Y N 4.696 125.003 120.300 0.011 0.000 2.480 71 Y HA -0.003 nan 4.550 nan 0.000 0.341 71 Y C -0.499 175.408 175.900 0.012 0.000 1.031 71 Y CA -0.597 57.510 58.100 0.011 0.000 1.295 71 Y CB 0.344 38.819 38.460 0.026 0.000 1.162 71 Y HN -0.060 8.363 8.280 0.238 0.000 0.523 72 I N 3.063 123.352 120.570 -0.467 0.000 3.083 72 I HA 0.388 nan 4.170 nan 0.000 0.336 72 I C -0.822 174.954 176.117 -0.568 0.000 1.497 72 I CA -1.299 59.763 61.300 -0.397 0.000 0.936 72 I CB 0.630 38.525 38.000 -0.176 0.000 1.671 72 I HN 0.432 8.398 8.210 -0.406 0.000 0.535 73 G N -0.488 107.580 108.800 -1.220 0.000 2.503 73 G HA2 -0.081 nan 3.960 nan 0.000 0.257 73 G HA3 -0.081 nan 3.960 nan 0.000 0.257 73 G C -0.424 174.257 174.900 -0.364 0.000 1.214 73 G CA -0.238 44.413 45.100 -0.748 0.000 0.839 73 G HN -0.212 6.568 8.290 -2.432 0.051 0.559 74 Q N -3.093 116.615 119.800 -0.153 0.000 2.494 74 Q HA -0.479 nan 4.340 nan 0.000 0.272 74 Q C -1.036 174.911 176.000 -0.088 0.000 1.145 74 Q CA 0.870 56.629 55.803 -0.074 0.000 0.943 74 Q CB -2.006 26.717 28.738 -0.025 0.000 1.338 74 Q HN 0.370 8.562 8.270 -0.131 0.000 0.492 75 I N -5.274 115.239 120.570 -0.095 0.000 2.676 75 I HA 0.263 nan 4.170 nan 0.000 0.309 75 I C -0.877 175.212 176.117 -0.046 0.000 0.990 75 I CA -1.305 59.950 61.300 -0.075 0.000 1.168 75 I CB 1.333 39.287 38.000 -0.077 0.000 1.343 75 I HN -0.653 7.470 8.210 -0.105 0.024 0.482 76 N N 3.437 122.114 118.700 -0.039 0.000 2.462 76 N HA 0.118 nan 4.740 nan 0.000 0.242 76 N C -1.247 174.248 175.510 -0.024 0.000 1.010 76 N CA -0.326 52.705 53.050 -0.031 0.000 0.939 76 N CB 0.510 38.977 38.487 -0.032 0.000 1.127 76 N HN 0.095 8.449 8.380 -0.043 0.000 0.509 77 M N 3.644 123.235 119.600 -0.014 0.000 2.120 77 M HA 0.113 nan 4.480 nan 0.000 0.354 77 M C -0.181 176.108 176.300 -0.018 0.000 1.287 77 M CA 0.138 55.435 55.300 -0.004 0.000 1.103 77 M CB 0.604 33.223 32.600 0.032 0.000 1.623 77 M HN 0.279 8.561 8.290 -0.014 0.000 0.471 78 T N 7.032 121.575 114.554 -0.017 0.000 2.907 78 T HA 0.268 nan 4.350 nan 0.000 0.284 78 T C -0.571 174.120 174.700 -0.016 0.000 1.004 78 T CA -0.449 61.639 62.100 -0.020 0.000 1.063 78 T CB 1.073 69.929 68.868 -0.020 0.000 0.992 78 T HN 0.241 8.473 8.240 -0.013 0.000 0.483 79 T N 4.861 119.404 114.554 -0.018 0.000 2.794 79 T HA 0.283 nan 4.350 nan 0.000 0.280 79 T C -1.067 173.625 174.700 -0.014 0.000 0.987 79 T CA -0.321 61.771 62.100 -0.014 0.000 0.993 79 T CB 0.818 69.676 68.868 -0.017 0.000 0.939 79 T HN 0.005 8.232 8.240 -0.021 0.000 0.449 80 A N 5.527 128.338 122.820 -0.016 0.000 2.330 80 A HA 0.560 nan 4.320 nan 0.000 0.327 80 A C -1.078 176.497 177.584 -0.015 0.000 1.155 80 A CA -0.214 51.812 52.037 -0.017 0.000 0.803 80 A CB 1.282 20.264 19.000 -0.031 0.000 1.208 80 A HN 0.306 8.446 8.150 -0.016 0.000 0.477 81 S N 0.000 115.694 115.700 -0.010 0.000 0.000 81 S HA 0.000 nan 4.470 nan 0.000 0.000 81 S CA 0.000 58.196 58.200 -0.007 0.000 0.000 81 S CB 0.000 63.197 63.200 -0.006 0.000 0.000 81 S HN 0.000 8.305 8.310 -0.008 0.000 0.000