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 1mjq_1_G DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 E N -1.086 119.138 120.200 0.040 0.000 2.150 2 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 2 E C -0.022 176.662 176.600 0.139 0.000 0.985 2 E CA 1.260 57.694 56.400 0.056 0.000 0.814 2 E CB 0.110 29.844 29.700 0.057 0.000 0.752 2 E HN 0.516 nan 8.360 nan 0.000 0.466 3 W N 1.500 122.758 121.300 -0.071 0.000 2.900 3 W HA 0.237 4.896 4.660 -0.001 0.000 0.336 3 W C 1.265 177.740 176.519 -0.075 0.000 1.064 3 W CA -0.678 56.622 57.345 -0.076 0.000 1.237 3 W CB 1.316 30.741 29.460 -0.058 0.000 1.391 3 W HN -0.106 nan 8.180 nan 0.000 0.468 4 S N 3.304 118.750 115.700 -0.422 0.000 2.387 4 S HA 0.033 4.503 4.470 -0.000 0.000 0.230 4 S C 1.621 175.725 174.600 -0.827 0.000 1.035 4 S CA 2.078 59.983 58.200 -0.493 0.000 1.014 4 S CB -0.528 62.471 63.200 -0.335 0.000 0.836 4 S HN 1.864 nan 8.310 nan 0.000 0.466 5 G N 0.554 108.324 108.800 -1.717 0.000 2.253 5 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.209 5 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.209 5 G C -0.174 173.876 174.900 -1.417 0.000 0.997 5 G CA 0.012 44.028 45.100 -1.808 0.000 0.640 5 G HN 0.590 nan 8.290 nan 0.000 0.496 6 E N 1.121 120.766 120.200 -0.924 0.000 1.795 6 E HA 0.280 4.630 4.350 -0.000 0.000 0.261 6 E C -0.092 176.497 176.600 -0.019 0.000 1.238 6 E CA -0.569 55.515 56.400 -0.527 0.000 1.001 6 E CB 0.111 29.813 29.700 0.003 0.000 1.065 6 E HN 0.484 nan 8.360 nan 0.000 0.418 7 Y N 3.286 123.454 120.300 -0.220 0.000 2.511 7 Y HA 0.099 4.648 4.550 -0.001 0.000 0.332 7 Y C -0.250 175.995 175.900 0.576 0.000 1.177 7 Y CA 0.287 58.614 58.100 0.378 0.000 1.422 7 Y CB 0.410 38.985 38.460 0.192 0.000 1.271 7 Y HN 0.311 nan 8.280 nan 0.000 0.550 8 I N 5.356 125.770 120.570 -0.261 0.000 2.465 8 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 8 I C -0.390 175.296 176.117 -0.719 0.000 1.014 8 I CA -0.819 60.356 61.300 -0.210 0.000 1.093 8 I CB 1.850 39.825 38.000 -0.041 0.000 1.267 8 I HN 0.545 nan 8.210 nan 0.000 0.431 9 S N 6.707 122.230 115.700 -0.294 0.000 2.505 9 S HA 0.291 4.760 4.470 -0.000 0.000 0.276 9 S C -1.613 172.820 174.600 -0.279 0.000 1.274 9 S CA -1.079 56.998 58.200 -0.203 0.000 1.053 9 S CB 0.789 64.173 63.200 0.307 0.000 0.919 9 S HN 0.390 nan 8.310 nan 0.000 0.490 10 P HA 0.122 nan 4.420 nan 0.000 0.233 10 P C -0.954 175.995 177.300 -0.584 0.000 1.167 10 P CA 0.727 63.429 63.100 -0.664 0.000 0.770 10 P CB -0.027 31.093 31.700 -0.966 0.000 0.837 11 Y N -0.721 119.578 120.300 -0.001 0.000 2.587 11 Y HA 0.713 5.262 4.550 -0.001 0.000 0.337 11 Y C 0.384 176.342 175.900 0.097 0.000 1.065 11 Y CA -2.070 56.051 58.100 0.035 0.000 1.126 11 Y CB 0.750 39.217 38.460 0.011 0.000 1.279 11 Y HN -0.275 nan 8.280 nan 0.000 0.489 12 A N 0.384 123.367 122.820 0.272 0.000 2.324 12 A HA 0.483 4.803 4.320 -0.000 0.000 0.330 12 A C -0.661 177.052 177.584 0.214 0.000 1.165 12 A CA -0.998 51.159 52.037 0.199 0.000 0.813 12 A CB 0.179 19.265 19.000 0.143 0.000 1.197 12 A HN 0.823 nan 8.150 nan 0.000 0.484 13 E N 1.823 122.129 120.200 0.177 0.000 2.694 13 E HA -0.026 4.324 4.350 -0.000 0.000 0.250 13 E C -0.256 176.452 176.600 0.180 0.000 0.963 13 E CA 0.344 56.842 56.400 0.163 0.000 0.949 13 E CB 0.111 29.871 29.700 0.100 0.000 0.911 13 E HN 0.658 nan 8.360 nan 0.000 0.500 14 H N 1.912 121.028 119.070 0.078 0.000 2.948 14 H HA 0.082 4.637 4.556 -0.000 0.000 0.351 14 H C 1.427 176.779 175.328 0.041 0.000 1.079 14 H CA 1.507 57.589 56.048 0.057 0.000 1.407 14 H CB 0.579 30.368 29.762 0.045 0.000 1.373 14 H HN 0.657 nan 8.280 nan 0.000 0.605 15 G N 3.961 112.497 108.800 -0.440 0.000 2.579 15 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.222 15 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.222 15 G C 0.905 175.735 174.900 -0.117 0.000 1.201 15 G CA 0.425 45.328 45.100 -0.328 0.000 0.710 15 G HN 0.615 nan 8.290 nan 0.000 0.516 16 K N 0.979 121.354 120.400 -0.040 0.000 2.520 16 K HA 0.304 4.624 4.320 -0.000 0.000 0.205 16 K C 1.699 178.316 176.600 0.028 0.000 1.035 16 K CA 0.220 56.505 56.287 -0.002 0.000 1.188 16 K CB 0.357 32.864 32.500 0.011 0.000 0.894 16 K HN 0.357 nan 8.250 nan 0.000 0.497 17 K N 0.487 120.913 120.400 0.043 0.000 2.217 17 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 17 K C 1.973 178.600 176.600 0.046 0.000 1.051 17 K CA 0.631 56.963 56.287 0.074 0.000 0.952 17 K CB 0.110 32.685 32.500 0.124 0.000 0.736 17 K HN -0.053 nan 8.250 nan 0.000 0.453 18 S N 0.924 116.639 115.700 0.025 0.000 2.469 18 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 18 S C 1.167 175.776 174.600 0.014 0.000 0.998 18 S CA 1.236 59.446 58.200 0.016 0.000 0.957 18 S CB -0.025 63.177 63.200 0.003 0.000 0.764 18 S HN 0.369 nan 8.310 nan 0.000 0.514 19 E N -0.216 119.994 120.200 0.016 0.000 2.290 19 E HA 0.085 4.435 4.350 -0.000 0.000 0.199 19 E C 1.197 177.809 176.600 0.019 0.000 0.912 19 E CA 0.080 56.488 56.400 0.013 0.000 0.924 19 E CB -0.099 29.607 29.700 0.009 0.000 0.901 19 E HN 0.405 nan 8.360 nan 0.000 0.487 20 Q N 0.974 120.792 119.800 0.029 0.000 2.204 20 Q HA 0.234 4.574 4.340 -0.000 0.000 0.209 20 Q C -0.653 175.369 176.000 0.037 0.000 0.861 20 Q CA -0.013 55.810 55.803 0.034 0.000 0.971 20 Q CB 1.431 30.196 28.738 0.045 0.000 1.095 20 Q HN -0.046 nan 8.270 nan 0.000 0.486 21 V N 0.879 120.814 119.914 0.034 0.000 2.588 21 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 21 V C -0.378 175.727 176.094 0.018 0.000 1.042 21 V CA -0.856 61.464 62.300 0.033 0.000 0.877 21 V CB 2.182 34.036 31.823 0.051 0.000 0.996 21 V HN 0.022 nan 8.190 nan 0.000 0.425 22 K N 3.451 123.855 120.400 0.007 0.000 2.207 22 K HA 0.571 4.890 4.320 -0.000 0.000 0.255 22 K C -0.850 175.746 176.600 -0.006 0.000 0.941 22 K CA -0.799 55.487 56.287 -0.003 0.000 0.825 22 K CB 2.087 34.578 32.500 -0.014 0.000 1.119 22 K HN 0.528 nan 8.250 nan 0.000 0.430 23 K N 4.338 124.735 120.400 -0.006 0.000 2.316 23 K HA 0.346 4.665 4.320 -0.000 0.000 0.267 23 K C 0.241 176.830 176.600 -0.017 0.000 1.025 23 K CA -0.437 55.845 56.287 -0.007 0.000 0.896 23 K CB 0.786 33.287 32.500 0.000 0.000 1.124 23 K HN 0.564 nan 8.250 nan 0.000 0.451 24 I N -0.793 119.761 120.570 -0.027 0.000 2.607 24 I HA 0.406 4.576 4.170 -0.000 0.000 0.305 24 I C -0.244 175.855 176.117 -0.030 0.000 0.995 24 I CA -0.621 60.658 61.300 -0.034 0.000 1.148 24 I CB 1.912 39.880 38.000 -0.054 0.000 1.323 24 I HN 0.189 nan 8.210 nan 0.000 0.461 25 T N 4.744 119.281 114.554 -0.028 0.000 2.749 25 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 25 T C -0.051 174.632 174.700 -0.029 0.000 0.936 25 T CA -0.297 61.789 62.100 -0.023 0.000 1.060 25 T CB 1.189 70.046 68.868 -0.018 0.000 0.904 25 T HN 0.406 nan 8.240 nan 0.000 0.500 26 V N 2.981 122.880 119.914 -0.026 0.000 2.628 26 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 26 V C 0.152 176.234 176.094 -0.020 0.000 1.045 26 V CA -0.821 61.462 62.300 -0.029 0.000 0.905 26 V CB 2.308 34.111 31.823 -0.034 0.000 0.997 26 V HN 0.880 nan 8.190 nan 0.000 0.436 27 S N 4.125 119.813 115.700 -0.020 0.000 2.457 27 S HA 0.704 5.173 4.470 -0.000 0.000 0.289 27 S C -0.537 174.058 174.600 -0.010 0.000 1.163 27 S CA -0.229 57.964 58.200 -0.013 0.000 1.078 27 S CB 0.675 63.867 63.200 -0.012 0.000 0.987 27 S HN 0.587 nan 8.310 nan 0.000 0.482 28 I N 4.866 125.433 120.570 -0.005 0.000 2.571 28 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 28 I C -2.530 173.588 176.117 0.001 0.000 1.115 28 I CA -2.397 58.903 61.300 -0.001 0.000 1.045 28 I CB 2.072 40.072 38.000 -0.000 0.000 1.238 28 I HN 0.390 nan 8.210 nan 0.000 0.424 29 P HA 0.204 nan 4.420 nan 0.000 0.267 29 P C 0.914 178.217 177.300 0.004 0.000 1.209 29 P CA -0.240 62.862 63.100 0.004 0.000 0.763 29 P CB 0.692 32.395 31.700 0.005 0.000 0.816 30 L N 1.894 123.120 121.223 0.004 0.000 2.064 30 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 30 L C 2.221 179.094 176.870 0.005 0.000 1.077 30 L CA 1.834 56.676 54.840 0.004 0.000 0.766 30 L CB -0.759 41.302 42.059 0.003 0.000 0.890 30 L HN 0.488 nan 8.230 nan 0.000 0.435 31 K N -0.378 120.025 120.400 0.005 0.000 2.103 31 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 31 K C 1.999 178.603 176.600 0.008 0.000 1.048 31 K CA 1.320 57.611 56.287 0.006 0.000 0.930 31 K CB -0.096 32.407 32.500 0.006 0.000 0.716 31 K HN 0.157 nan 8.250 nan 0.000 0.444 32 V N 0.992 120.911 119.914 0.008 0.000 2.649 32 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 32 V C 1.978 178.078 176.094 0.011 0.000 1.054 32 V CA 0.816 63.123 62.300 0.011 0.000 1.073 32 V CB -0.119 31.711 31.823 0.012 0.000 0.699 32 V HN 0.245 nan 8.190 nan 0.000 0.463 33 L N 1.023 122.251 121.223 0.009 0.000 2.017 33 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 33 L C 2.454 179.329 176.870 0.009 0.000 1.073 33 L CA 2.458 57.303 54.840 0.008 0.000 0.745 33 L CB -0.792 41.271 42.059 0.006 0.000 0.894 33 L HN 0.347 nan 8.230 nan 0.000 0.432 34 K N -0.209 120.196 120.400 0.008 0.000 2.032 34 K HA -0.205 4.114 4.320 -0.000 0.000 0.209 34 K C 2.083 178.688 176.600 0.008 0.000 1.048 34 K CA 2.335 58.627 56.287 0.007 0.000 0.927 34 K CB -0.410 32.094 32.500 0.006 0.000 0.712 34 K HN 0.448 nan 8.250 nan 0.000 0.441 35 I N 0.950 121.526 120.570 0.009 0.000 2.226 35 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 35 I C 2.382 178.506 176.117 0.012 0.000 1.100 35 I CA 0.721 62.027 61.300 0.010 0.000 1.374 35 I CB -0.244 37.762 38.000 0.011 0.000 1.057 35 I HN 0.280 nan 8.210 nan 0.000 0.413 36 L N 0.238 121.469 121.223 0.014 0.000 2.027 36 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 36 L C 2.458 179.338 176.870 0.017 0.000 1.074 36 L CA 2.092 56.942 54.840 0.017 0.000 0.745 36 L CB -0.785 41.285 42.059 0.018 0.000 0.898 36 L HN 0.105 nan 8.230 nan 0.000 0.433 37 T N -0.526 114.036 114.554 0.014 0.000 2.788 37 T HA -0.151 4.198 4.350 -0.000 0.000 0.268 37 T C 1.467 176.174 174.700 0.012 0.000 1.044 37 T CA 1.453 63.561 62.100 0.013 0.000 1.139 37 T CB -0.380 68.494 68.868 0.010 0.000 0.867 37 T HN 0.377 nan 8.240 nan 0.000 0.454 38 D N 0.834 121.240 120.400 0.010 0.000 2.144 38 D HA -0.087 4.552 4.640 -0.000 0.000 0.199 38 D C 2.140 178.446 176.300 0.009 0.000 0.984 38 D CA 0.983 54.988 54.000 0.008 0.000 0.834 38 D CB -0.259 40.545 40.800 0.007 0.000 0.955 38 D HN 0.448 nan 8.370 nan 0.000 0.465 39 E N 0.530 120.737 120.200 0.011 0.000 2.347 39 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 39 E C 1.905 178.515 176.600 0.016 0.000 1.008 39 E CA 0.492 56.900 56.400 0.013 0.000 0.852 39 E CB 0.087 29.795 29.700 0.014 0.000 0.783 39 E HN 0.124 nan 8.360 nan 0.000 0.505 40 R N -0.723 119.788 120.500 0.018 0.000 2.075 40 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 40 R C 1.789 178.096 176.300 0.012 0.000 1.114 40 R CA 1.685 57.797 56.100 0.020 0.000 0.972 40 R CB -0.344 29.968 30.300 0.021 0.000 0.869 40 R HN 0.160 nan 8.270 nan 0.000 0.437 41 T N 0.907 115.467 114.554 0.009 0.000 2.652 41 T HA -0.170 4.179 4.350 -0.000 0.000 0.267 41 T C 1.740 176.442 174.700 0.003 0.000 1.039 41 T CA 1.496 63.599 62.100 0.005 0.000 1.153 41 T CB -0.256 68.615 68.868 0.004 0.000 0.863 41 T HN 0.296 nan 8.240 nan 0.000 0.428 42 R N 0.769 121.271 120.500 0.004 0.000 2.115 42 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 42 R C 2.677 178.977 176.300 0.000 0.000 1.133 42 R CA 1.683 57.784 56.100 0.002 0.000 0.935 42 R CB -0.183 30.119 30.300 0.003 0.000 0.853 42 R HN 0.305 nan 8.270 nan 0.000 0.433 43 R N 0.129 120.631 120.500 0.004 0.000 2.096 43 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 43 R C 2.344 178.639 176.300 -0.009 0.000 1.139 43 R CA 1.881 57.982 56.100 0.001 0.000 0.952 43 R CB -0.285 30.023 30.300 0.013 0.000 0.854 43 R HN 0.038 nan 8.270 nan 0.000 0.436 44 K N 0.891 121.287 120.400 -0.007 0.000 1.973 44 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 44 K C 1.735 178.327 176.600 -0.014 0.000 1.047 44 K CA 1.847 58.127 56.287 -0.013 0.000 0.937 44 K CB -0.704 31.791 32.500 -0.008 0.000 0.721 44 K HN 0.157 nan 8.250 nan 0.000 0.440 45 V N -0.575 119.333 119.914 -0.009 0.000 3.504 45 V HA -0.013 4.106 4.120 -0.000 0.000 0.273 45 V C -0.120 175.968 176.094 -0.010 0.000 1.228 45 V CA 1.601 63.896 62.300 -0.009 0.000 1.189 45 V CB -1.241 30.579 31.823 -0.006 0.000 0.881 45 V HN 0.292 nan 8.190 nan 0.000 0.529 46 N N 0.448 119.140 118.700 -0.013 0.000 2.232 46 N HA 0.251 4.991 4.740 -0.000 0.000 0.240 46 N C -0.119 175.379 175.510 -0.021 0.000 1.307 46 N CA -0.176 52.866 53.050 -0.014 0.000 0.859 46 N CB 0.143 38.623 38.487 -0.011 0.000 1.260 46 N HN 0.356 nan 8.380 nan 0.000 0.501 47 N N 0.943 119.628 118.700 -0.026 0.000 2.699 47 N HA -0.196 4.543 4.740 -0.000 0.000 0.256 47 N C -1.063 174.418 175.510 -0.048 0.000 0.993 47 N CA 0.927 53.955 53.050 -0.036 0.000 0.759 47 N CB -0.980 37.487 38.487 -0.032 0.000 0.906 47 N HN 0.433 nan 8.380 nan 0.000 0.541 48 L N -0.071 121.122 121.223 -0.050 0.000 2.334 48 L HA 0.446 4.786 4.340 -0.000 0.000 0.270 48 L C 1.333 178.136 176.870 -0.110 0.000 1.018 48 L CA -0.865 53.938 54.840 -0.062 0.000 0.811 48 L CB 1.290 43.331 42.059 -0.031 0.000 1.271 48 L HN -0.020 nan 8.230 nan 0.000 0.443 49 R N 0.137 120.526 120.500 -0.184 0.000 2.649 49 R HA 0.188 4.528 4.340 -0.000 0.000 0.270 49 R C -0.304 175.786 176.300 -0.350 0.000 1.105 49 R CA -0.608 55.247 56.100 -0.407 0.000 1.193 49 R CB 0.165 30.045 30.300 -0.699 0.000 1.120 49 R HN 0.638 nan 8.270 nan 0.000 0.561 50 H N -1.615 117.374 119.070 -0.135 0.000 2.692 50 H HA -0.162 4.394 4.556 -0.001 0.000 0.316 50 H C -0.432 174.885 175.328 -0.018 0.000 1.176 50 H CA 0.632 56.620 56.048 -0.099 0.000 1.142 50 H CB -1.673 28.024 29.762 -0.109 0.000 1.475 50 H HN 0.703 nan 8.280 nan 0.000 0.423 51 A N 1.250 124.086 122.820 0.025 0.000 3.117 51 A HA 0.388 4.707 4.320 -0.000 0.000 0.255 51 A C 1.109 178.715 177.584 0.036 0.000 1.583 51 A CA 0.466 52.520 52.037 0.028 0.000 1.234 51 A CB -0.132 18.864 19.000 -0.007 0.000 1.076 51 A HN 0.514 nan 8.150 nan 0.000 0.653 52 T N -3.642 110.952 114.554 0.066 0.000 2.893 52 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 52 T C 0.632 175.370 174.700 0.063 0.000 1.028 52 T CA -0.772 61.362 62.100 0.057 0.000 0.995 52 T CB 1.170 70.076 68.868 0.063 0.000 1.051 52 T HN 0.088 nan 8.240 nan 0.000 0.470 53 N N 1.538 120.265 118.700 0.045 0.000 2.043 53 N HA -0.103 4.636 4.740 -0.000 0.000 0.193 53 N C 2.114 177.650 175.510 0.045 0.000 1.037 53 N CA 1.712 54.786 53.050 0.040 0.000 0.851 53 N CB -0.817 37.686 38.487 0.027 0.000 1.027 53 N HN 0.694 nan 8.380 nan 0.000 0.422 54 S N 0.930 116.656 115.700 0.045 0.000 2.374 54 S HA -0.170 4.299 4.470 -0.000 0.000 0.227 54 S C 1.830 176.467 174.600 0.061 0.000 1.037 54 S CA 1.179 59.404 58.200 0.042 0.000 1.024 54 S CB -0.275 62.952 63.200 0.044 0.000 0.861 54 S HN 0.433 nan 8.310 nan 0.000 0.456 55 E N 0.608 120.869 120.200 0.102 0.000 2.072 55 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 55 E C 2.032 178.699 176.600 0.110 0.000 0.985 55 E CA 0.754 57.249 56.400 0.158 0.000 0.801 55 E CB -0.168 29.688 29.700 0.261 0.000 0.750 55 E HN 0.404 nan 8.360 nan 0.000 0.452 56 L N 0.465 121.743 121.223 0.092 0.000 2.046 56 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 56 L C 2.389 179.286 176.870 0.044 0.000 1.077 56 L CA 0.898 55.776 54.840 0.064 0.000 0.747 56 L CB -0.333 41.759 42.059 0.054 0.000 0.896 56 L HN 0.214 nan 8.230 nan 0.000 0.432 57 L N -1.209 120.039 121.223 0.041 0.000 2.017 57 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 57 L C 2.703 179.602 176.870 0.049 0.000 1.073 57 L CA 1.250 56.114 54.840 0.039 0.000 0.745 57 L CB -0.635 41.435 42.059 0.017 0.000 0.894 57 L HN 0.418 nan 8.230 nan 0.000 0.432 58 C N -0.278 119.034 119.300 0.019 0.000 2.435 58 C HA -0.128 4.332 4.460 -0.000 0.000 0.279 58 C C 2.631 177.599 174.990 -0.037 0.000 1.321 58 C CA 0.558 59.574 59.018 -0.002 0.000 1.752 58 C CB -0.710 26.995 27.740 -0.057 0.000 1.959 58 C HN 0.500 nan 8.230 nan 0.000 0.500 59 E N 0.824 120.980 120.200 -0.073 0.000 2.047 59 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 59 E C 2.378 178.963 176.600 -0.025 0.000 0.987 59 E CA 1.250 57.582 56.400 -0.114 0.000 0.799 59 E CB -0.218 29.437 29.700 -0.075 0.000 0.752 59 E HN 0.641 nan 8.360 nan 0.000 0.449 60 A N 0.782 123.623 122.820 0.035 0.000 1.930 60 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 60 A C 1.958 179.624 177.584 0.136 0.000 1.175 60 A CA 1.015 53.106 52.037 0.089 0.000 0.627 60 A CB -0.654 18.399 19.000 0.087 0.000 0.815 60 A HN 0.338 nan 8.150 nan 0.000 0.443 61 F N 0.641 120.590 119.950 -0.001 0.000 2.075 61 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 61 F C 1.919 177.732 175.800 0.022 0.000 1.113 61 F CA 1.639 59.638 58.000 -0.002 0.000 1.218 61 F CB -0.415 38.558 39.000 -0.046 0.000 0.984 61 F HN 0.125 nan 8.300 nan 0.000 0.472 62 L N -0.328 120.838 121.223 -0.095 0.000 2.127 62 L HA -0.266 4.073 4.340 -0.000 0.000 0.211 62 L C 2.539 179.305 176.870 -0.174 0.000 1.089 62 L CA 1.736 56.465 54.840 -0.186 0.000 0.757 62 L CB -0.982 41.008 42.059 -0.116 0.000 0.899 62 L HN 0.340 nan 8.230 nan 0.000 0.434 63 H N 0.135 119.077 119.070 -0.213 0.000 2.276 63 H HA -0.122 4.433 4.556 -0.001 0.000 0.301 63 H C 2.133 177.345 175.328 -0.194 0.000 1.073 63 H CA 1.747 57.663 56.048 -0.221 0.000 1.311 63 H CB -0.079 29.583 29.762 -0.167 0.000 1.379 63 H HN 0.215 nan 8.280 nan 0.000 0.494 64 A N -0.299 122.329 122.820 -0.320 0.000 1.940 64 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 64 A C 2.296 179.713 177.584 -0.279 0.000 1.176 64 A CA 1.596 53.435 52.037 -0.330 0.000 0.631 64 A CB -1.174 17.748 19.000 -0.129 0.000 0.814 64 A HN 0.560 nan 8.150 nan 0.000 0.446 65 F N 0.549 120.193 119.950 -0.509 0.000 2.615 65 F HA 0.039 4.566 4.527 -0.000 0.000 0.297 65 F C 2.103 177.743 175.800 -0.267 0.000 1.124 65 F CA 1.822 59.550 58.000 -0.452 0.000 1.451 65 F CB 0.357 38.899 39.000 -0.762 0.000 1.103 65 F HN 0.305 nan 8.300 nan 0.000 0.569 66 T N -4.621 109.812 114.554 -0.203 0.000 3.087 66 T HA 0.338 4.688 4.350 -0.000 0.000 0.283 66 T C 1.515 176.165 174.700 -0.084 0.000 0.956 66 T CA 0.448 62.494 62.100 -0.090 0.000 0.894 66 T CB 0.135 69.065 68.868 0.102 0.000 1.160 66 T HN 0.346 nan 8.240 nan 0.000 0.532 67 G N 1.599 110.233 108.800 -0.276 0.000 2.189 67 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.267 67 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.267 67 G C -0.042 174.621 174.900 -0.395 0.000 0.975 67 G CA 0.421 45.341 45.100 -0.299 0.000 0.644 67 G HN 0.878 nan 8.290 nan 0.000 0.537 68 Q N 0.989 120.395 119.800 -0.658 0.000 2.304 68 Q HA 0.260 4.600 4.340 -0.000 0.000 0.301 68 Q C -2.051 173.658 176.000 -0.485 0.000 1.063 68 Q CA -0.738 54.361 55.803 -1.173 0.000 0.947 68 Q CB 0.550 28.831 28.738 -0.761 0.000 1.201 68 Q HN 0.274 nan 8.270 nan 0.000 0.389 69 P HA 0.029 nan 4.420 nan 0.000 0.276 69 P C -0.790 176.346 177.300 -0.273 0.000 1.235 69 P CA 0.141 63.057 63.100 -0.307 0.000 0.772 69 P CB 0.499 32.044 31.700 -0.259 0.000 0.871 70 L N 5.433 126.451 121.223 -0.341 0.000 2.452 70 L HA 0.292 4.632 4.340 -0.000 0.000 0.267 70 L C -1.601 175.183 176.870 -0.142 0.000 1.188 70 L CA -1.678 52.990 54.840 -0.286 0.000 0.821 70 L CB 0.016 41.844 42.059 -0.384 0.000 1.102 70 L HN 0.280 nan 8.230 nan 0.000 0.470 71 P HA 0.166 nan 4.420 nan 0.000 0.286 71 P C -1.629 175.663 177.300 -0.013 0.000 1.269 71 P CA -0.618 62.478 63.100 -0.007 0.000 0.787 71 P CB 0.934 32.678 31.700 0.073 0.000 0.920 72 D N 1.181 121.572 120.400 -0.015 0.000 2.340 72 D HA 0.093 4.733 4.640 -0.000 0.000 0.251 72 D C 0.726 177.027 176.300 0.001 0.000 1.080 72 D CA -0.473 53.518 54.000 -0.015 0.000 0.971 72 D CB 0.261 41.048 40.800 -0.020 0.000 1.137 72 D HN 0.118 nan 8.370 nan 0.000 0.475 73 D N 0.349 120.748 120.400 -0.002 0.000 2.157 73 D HA -0.284 4.356 4.640 -0.000 0.000 0.191 73 D C 1.986 178.286 176.300 0.000 0.000 1.004 73 D CA 2.497 56.498 54.000 0.000 0.000 0.854 73 D CB -0.564 40.233 40.800 -0.004 0.000 0.936 73 D HN 0.589 nan 8.370 nan 0.000 0.446 74 A N 1.171 123.990 122.820 -0.002 0.000 1.883 74 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 74 A C 1.908 179.494 177.584 0.003 0.000 1.186 74 A CA 1.977 54.013 52.037 -0.002 0.000 0.624 74 A CB -0.483 18.515 19.000 -0.003 0.000 0.822 74 A HN 0.081 nan 8.150 nan 0.000 0.444 75 D N -0.135 120.270 120.400 0.009 0.000 2.178 75 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 75 D C 1.452 177.777 176.300 0.041 0.000 0.980 75 D CA 0.813 54.827 54.000 0.023 0.000 0.842 75 D CB -0.239 40.576 40.800 0.025 0.000 0.948 75 D HN 0.440 nan 8.370 nan 0.000 0.472 76 L N 0.217 121.461 121.223 0.035 0.000 2.693 76 L HA 0.081 4.421 4.340 -0.000 0.000 0.242 76 L C 1.660 178.511 176.870 -0.033 0.000 1.157 76 L CA 0.288 55.144 54.840 0.027 0.000 0.929 76 L CB 0.063 42.142 42.059 0.032 0.000 1.103 76 L HN -0.143 nan 8.230 nan 0.000 0.430 77 R N -1.019 119.467 120.500 -0.024 0.000 2.487 77 R HA 0.147 4.486 4.340 -0.000 0.000 0.272 77 R C 0.156 176.438 176.300 -0.031 0.000 0.928 77 R CA -0.260 55.817 56.100 -0.037 0.000 1.077 77 R CB 0.706 30.992 30.300 -0.023 0.000 1.265 77 R HN 0.124 nan 8.270 nan 0.000 0.537 78 K N 1.854 122.247 120.400 -0.012 0.000 2.416 78 K HA -0.028 4.292 4.320 -0.000 0.000 0.283 78 K C 0.189 176.788 176.600 -0.002 0.000 1.037 78 K CA 0.159 56.448 56.287 0.004 0.000 0.995 78 K CB 0.831 33.347 32.500 0.028 0.000 0.938 78 K HN 0.015 nan 8.250 nan 0.000 0.475 79 E N 2.196 122.398 120.200 0.004 0.000 2.483 79 E HA -0.215 4.135 4.350 -0.000 0.000 0.205 79 E C 0.282 176.898 176.600 0.026 0.000 1.075 79 E CA 0.661 57.064 56.400 0.006 0.000 0.889 79 E CB -0.442 29.268 29.700 0.016 0.000 0.816 79 E HN 0.469 nan 8.360 nan 0.000 0.567 80 R N -1.237 119.294 120.500 0.052 0.000 3.976 80 R HA -0.241 4.099 4.340 -0.000 0.000 0.448 80 R C 0.003 176.385 176.300 0.137 0.000 0.289 80 R CA 0.948 57.112 56.100 0.105 0.000 1.411 80 R CB -1.310 29.035 30.300 0.076 0.000 1.199 80 R HN 0.355 nan 8.270 nan 0.000 0.493 81 S N -0.782 115.046 115.700 0.213 0.000 2.981 81 S HA -0.237 4.232 4.470 -0.000 0.000 0.274 81 S C 0.211 174.945 174.600 0.224 0.000 1.297 81 S CA 1.878 60.202 58.200 0.206 0.000 1.266 81 S CB -0.699 62.566 63.200 0.109 0.000 1.542 81 S HN 0.726 nan 8.310 nan 0.000 0.674 82 D N 0.184 120.702 120.400 0.196 0.000 3.118 82 D HA 0.190 4.829 4.640 -0.000 0.000 0.352 82 D C 0.777 177.136 176.300 0.098 0.000 1.498 82 D CA 0.411 54.490 54.000 0.132 0.000 0.759 82 D CB 0.121 40.971 40.800 0.084 0.000 1.251 82 D HN 0.578 nan 8.370 nan 0.000 0.504 83 E N -0.272 120.006 120.200 0.130 0.000 2.170 83 E HA 0.058 4.407 4.350 -0.000 0.000 0.191 83 E C 0.701 177.284 176.600 -0.028 0.000 0.981 83 E CA 0.028 56.492 56.400 0.108 0.000 0.830 83 E CB 0.142 29.981 29.700 0.232 0.000 0.775 83 E HN 0.278 nan 8.360 nan 0.000 0.470 84 I N 3.997 124.401 120.570 -0.277 0.000 2.943 84 I HA -0.047 4.123 4.170 -0.000 0.000 0.296 84 I C -1.981 174.012 176.117 -0.206 0.000 1.220 84 I CA -1.283 59.704 61.300 -0.522 0.000 1.409 84 I CB -0.300 37.311 38.000 -0.647 0.000 1.374 84 I HN -0.012 nan 8.210 nan 0.000 0.545 85 P HA -0.072 nan 4.420 nan 0.000 0.269 85 P C 0.615 177.880 177.300 -0.059 0.000 1.205 85 P CA 0.042 63.110 63.100 -0.054 0.000 0.780 85 P CB 0.582 32.255 31.700 -0.045 0.000 0.858 86 E N 1.736 121.917 120.200 -0.031 0.000 2.031 86 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 86 E C 2.118 178.711 176.600 -0.012 0.000 0.994 86 E CA 1.963 58.352 56.400 -0.020 0.000 0.800 86 E CB -1.148 28.546 29.700 -0.010 0.000 0.752 86 E HN 0.481 nan 8.360 nan 0.000 0.447 87 A N 1.160 123.972 122.820 -0.014 0.000 1.997 87 A HA -0.200 4.119 4.320 -0.000 0.000 0.221 87 A C 2.321 179.920 177.584 0.026 0.000 1.172 87 A CA 2.388 54.423 52.037 -0.003 0.000 0.645 87 A CB -0.520 18.467 19.000 -0.021 0.000 0.813 87 A HN 0.271 nan 8.150 nan 0.000 0.454 88 A N -1.010 121.817 122.820 0.011 0.000 1.975 88 A HA 0.026 4.345 4.320 -0.000 0.000 0.215 88 A C 2.070 179.740 177.584 0.142 0.000 1.170 88 A CA 1.537 53.639 52.037 0.107 0.000 0.656 88 A CB -0.258 18.732 19.000 -0.017 0.000 0.821 88 A HN 0.496 nan 8.150 nan 0.000 0.449 89 K N -0.061 120.352 120.400 0.022 0.000 2.025 89 K HA -0.176 4.143 4.320 -0.000 0.000 0.207 89 K C 2.131 178.737 176.600 0.011 0.000 1.049 89 K CA 1.597 57.881 56.287 -0.005 0.000 0.933 89 K CB -0.140 32.347 32.500 -0.021 0.000 0.714 89 K HN 0.715 nan 8.250 nan 0.000 0.438 90 E N 0.841 121.052 120.200 0.020 0.000 2.118 90 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 90 E C 1.889 178.503 176.600 0.022 0.000 0.992 90 E CA 1.390 57.800 56.400 0.017 0.000 0.804 90 E CB -0.128 29.583 29.700 0.017 0.000 0.741 90 E HN 0.263 nan 8.360 nan 0.000 0.458 91 I N 0.525 121.131 120.570 0.060 0.000 2.286 91 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 91 I C 2.646 178.752 176.117 -0.018 0.000 1.104 91 I CA 1.009 62.351 61.300 0.070 0.000 1.397 91 I CB -0.088 38.040 38.000 0.215 0.000 1.072 91 I HN 0.228 nan 8.210 nan 0.000 0.417 92 M N -0.410 119.167 119.600 -0.037 0.000 2.202 92 M HA -0.220 4.259 4.480 -0.000 0.000 0.262 92 M C 2.310 178.534 176.300 -0.127 0.000 1.063 92 M CA 1.735 56.926 55.300 -0.181 0.000 1.097 92 M CB -0.308 32.182 32.600 -0.183 0.000 1.382 92 M HN 0.144 nan 8.290 nan 0.000 0.413 93 R N -0.248 120.216 120.500 -0.060 0.000 2.119 93 R HA -0.070 4.269 4.340 -0.000 0.000 0.222 93 R C 1.593 177.870 176.300 -0.039 0.000 1.088 93 R CA 0.900 56.977 56.100 -0.038 0.000 0.984 93 R CB -0.147 30.144 30.300 -0.015 0.000 0.884 93 R HN 0.475 nan 8.270 nan 0.000 0.447 94 E N -0.037 120.140 120.200 -0.039 0.000 2.427 94 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 94 E C 1.307 177.875 176.600 -0.054 0.000 1.028 94 E CA 0.502 56.882 56.400 -0.034 0.000 0.864 94 E CB 0.312 30.001 29.700 -0.019 0.000 0.813 94 E HN 0.182 nan 8.360 nan 0.000 0.514 95 M N -1.016 118.530 119.600 -0.089 0.000 2.371 95 M HA 0.193 4.673 4.480 -0.000 0.000 0.246 95 M C 0.996 177.237 176.300 -0.098 0.000 1.103 95 M CA 0.471 55.701 55.300 -0.116 0.000 1.010 95 M CB 0.988 33.467 32.600 -0.202 0.000 1.457 95 M HN 0.219 nan 8.290 nan 0.000 0.486 96 G N 2.238 110.995 108.800 -0.072 0.000 2.132 96 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.234 96 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.234 96 G C -0.100 174.776 174.900 -0.041 0.000 0.989 96 G CA -0.231 44.842 45.100 -0.045 0.000 0.676 96 G HN 0.450 nan 8.290 nan 0.000 0.522 97 I N 0.255 120.781 120.570 -0.075 0.000 2.441 97 I HA 0.388 4.557 4.170 -0.000 0.000 0.295 97 I C 0.000 176.109 176.117 -0.014 0.000 0.994 97 I CA -1.260 60.003 61.300 -0.062 0.000 1.144 97 I CB 1.788 39.647 38.000 -0.236 0.000 1.314 97 I HN 0.038 nan 8.210 nan 0.000 0.445 98 N N 7.447 126.191 118.700 0.074 0.000 2.437 98 N HA 0.290 5.029 4.740 -0.000 0.000 0.243 98 N C -2.035 173.563 175.510 0.147 0.000 1.041 98 N CA -2.349 50.756 53.050 0.092 0.000 0.940 98 N CB 1.334 39.884 38.487 0.104 0.000 1.133 98 N HN 0.211 nan 8.380 nan 0.000 0.506 99 P HA -0.138 nan 4.420 nan 0.000 0.215 99 P C 0.788 178.208 177.300 0.200 0.000 1.157 99 P CA 1.267 64.437 63.100 0.117 0.000 0.868 99 P CB 0.367 32.087 31.700 0.032 0.000 0.788 100 E N -0.591 119.693 120.200 0.140 0.000 2.160 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 100 E C 1.725 178.414 176.600 0.148 0.000 0.991 100 E CA 2.056 58.535 56.400 0.131 0.000 0.810 100 E CB -1.607 28.144 29.700 0.085 0.000 0.742 100 E HN 0.443 nan 8.360 nan 0.000 0.466 101 T N -3.447 111.207 114.554 0.166 0.000 3.022 101 T HA -0.024 4.326 4.350 -0.000 0.000 0.250 101 T C 0.678 175.491 174.700 0.187 0.000 1.060 101 T CA -0.548 61.636 62.100 0.139 0.000 1.013 101 T CB -0.281 68.652 68.868 0.108 0.000 0.982 101 T HN 0.243 nan 8.240 nan 0.000 0.508 102 W N 3.175 124.535 121.300 0.100 0.000 2.347 102 W HA 0.227 4.887 4.660 0.000 0.000 0.333 102 W C -0.842 175.781 176.519 0.174 0.000 1.383 102 W CA 0.020 57.454 57.345 0.149 0.000 1.283 102 W CB 0.148 29.727 29.460 0.198 0.000 1.253 102 W HN 0.218 nan 8.180 nan 0.000 0.563 103 E N 5.582 125.467 120.200 -0.526 0.000 2.130 103 E HA 0.159 4.509 4.350 -0.000 0.000 0.284 103 E C -0.766 175.567 176.600 -0.444 0.000 1.018 103 E CA -0.124 56.008 56.400 -0.446 0.000 0.817 103 E CB 0.535 30.013 29.700 -0.370 0.000 1.078 103 E HN 0.345 nan 8.360 nan 0.000 0.396 104 Y N 0.000 120.257 120.300 -0.071 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.174 58.100 0.123 0.000 1.940 104 Y CB 0.000 38.778 38.460 0.530 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758