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 1i7h_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKIVILPHQD LCPDGAVLEA NSGETILDAA LRNGIEIEHA CEKSCACTTC DATA SEQUENCE HCIVREGFDS LPESSEQEDD MLDKAWGLEP ESRLSCQARV TDEDLVVEIP DATA SEQUENCE RYTINHAR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 K N 0.830 121.229 120.400 -0.002 0.000 2.218 3 K HA 0.626 4.946 4.320 0.000 0.000 0.276 3 K C -0.371 176.230 176.600 0.001 0.000 1.022 3 K CA -0.402 55.885 56.287 -0.001 0.000 0.946 3 K CB 0.780 33.281 32.500 0.002 0.000 1.000 3 K HN 0.307 nan 8.250 nan 0.000 0.468 4 I N 2.880 123.450 120.570 0.000 0.000 2.439 4 I HA 0.145 4.315 4.170 0.000 0.000 0.283 4 I C -0.721 175.398 176.117 0.003 0.000 1.023 4 I CA -0.980 60.321 61.300 0.001 0.000 1.100 4 I CB 1.894 39.893 38.000 -0.003 0.000 1.238 4 I HN 0.211 nan 8.210 nan 0.000 0.445 5 V N 6.964 126.882 119.914 0.007 0.000 2.432 5 V HA 0.342 4.462 4.120 0.000 0.000 0.275 5 V C 0.226 176.326 176.094 0.010 0.000 1.043 5 V CA -0.416 61.890 62.300 0.009 0.000 0.925 5 V CB 1.665 33.495 31.823 0.012 0.000 0.985 5 V HN 0.389 nan 8.190 nan 0.000 0.466 6 I N 6.095 126.671 120.570 0.010 0.000 2.330 6 I HA 0.344 4.514 4.170 0.000 0.000 0.289 6 I C 0.259 176.390 176.117 0.024 0.000 1.001 6 I CA -0.365 60.941 61.300 0.010 0.000 1.193 6 I CB 1.387 39.387 38.000 0.001 0.000 1.345 6 I HN 0.436 nan 8.210 nan 0.000 0.461 7 L N 7.775 129.018 121.223 0.032 0.000 2.483 7 L HA 0.154 4.494 4.340 0.000 0.000 0.275 7 L C -1.883 175.027 176.870 0.066 0.000 1.220 7 L CA -1.445 53.421 54.840 0.042 0.000 0.833 7 L CB -0.168 41.916 42.059 0.042 0.000 1.102 7 L HN 0.308 nan 8.230 nan 0.000 0.490 8 P HA -0.049 nan 4.420 nan 0.000 0.260 8 P C -1.233 176.130 177.300 0.104 0.000 1.172 8 P CA 0.564 63.703 63.100 0.066 0.000 0.760 8 P CB 0.193 31.915 31.700 0.036 0.000 0.773 9 H N 1.485 120.562 119.070 0.011 0.000 2.744 9 H HA 0.205 4.761 4.556 -0.000 0.000 0.339 9 H C 0.996 176.332 175.328 0.013 0.000 1.004 9 H CA -0.412 55.644 56.048 0.014 0.000 1.257 9 H CB 1.279 31.049 29.762 0.012 0.000 1.552 9 H HN 0.335 nan 8.280 nan 0.000 0.522 10 Q N 2.292 121.906 119.800 -0.310 0.000 2.173 10 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 10 Q C 0.450 176.414 176.000 -0.060 0.000 0.989 10 Q CA 2.135 57.835 55.803 -0.171 0.000 0.872 10 Q CB 0.255 28.875 28.738 -0.197 0.000 0.909 10 Q HN 0.729 nan 8.270 nan 0.000 0.420 11 D N -0.403 120.003 120.400 0.009 0.000 2.566 11 D HA 0.033 4.673 4.640 0.000 0.000 0.253 11 D C 1.901 178.328 176.300 0.212 0.000 0.992 11 D CA 0.641 54.732 54.000 0.152 0.000 0.940 11 D CB 0.046 40.952 40.800 0.175 0.000 1.095 11 D HN 0.185 nan 8.370 nan 0.000 0.480 12 L N -0.421 121.027 121.223 0.375 0.000 2.375 12 L HA 0.178 4.518 4.340 0.000 0.000 0.215 12 L C 0.846 177.772 176.870 0.093 0.000 1.108 12 L CA 0.247 55.161 54.840 0.123 0.000 0.830 12 L CB 0.552 42.573 42.059 -0.064 0.000 0.959 12 L HN 0.046 nan 8.230 nan 0.000 0.457 13 C N -0.301 119.088 119.300 0.149 0.000 3.166 13 C HA 0.255 4.715 4.460 0.000 0.000 0.277 13 C C -1.495 173.549 174.990 0.091 0.000 0.984 13 C CA -0.888 58.185 59.018 0.092 0.000 1.142 13 C CB 0.058 27.839 27.740 0.069 0.000 1.721 13 C HN 0.061 nan 8.230 nan 0.000 0.628 14 P HA -0.147 nan 4.420 nan 0.000 0.217 14 P C 0.799 178.117 177.300 0.031 0.000 1.158 14 P CA 1.902 65.024 63.100 0.037 0.000 0.887 14 P CB 0.221 31.936 31.700 0.024 0.000 0.792 15 D N -2.099 118.318 120.400 0.029 0.000 2.349 15 D HA 0.252 4.892 4.640 0.000 0.000 0.214 15 D C 1.179 177.495 176.300 0.026 0.000 1.063 15 D CA 0.786 54.800 54.000 0.023 0.000 0.847 15 D CB 0.067 40.877 40.800 0.017 0.000 0.933 15 D HN 0.124 nan 8.370 nan 0.000 0.513 16 G N 0.465 109.287 108.800 0.036 0.000 2.796 16 G HA2 0.253 4.213 3.960 0.000 0.000 0.571 16 G HA3 0.253 4.213 3.960 0.000 0.000 0.571 16 G C -0.660 174.255 174.900 0.025 0.000 1.370 16 G CA -0.486 44.634 45.100 0.035 0.000 0.856 16 G HN 0.633 nan 8.290 nan 0.000 0.538 17 A N -1.705 121.126 122.820 0.019 0.000 2.605 17 A HA 0.841 5.161 4.320 0.000 0.000 0.294 17 A C -0.835 176.755 177.584 0.009 0.000 1.062 17 A CA 0.206 52.250 52.037 0.012 0.000 0.682 17 A CB 1.843 20.849 19.000 0.010 0.000 1.278 17 A HN 2.082 nan 8.150 nan 0.000 0.410 18 V N 2.127 122.045 119.914 0.006 0.000 2.409 18 V HA 0.550 4.670 4.120 0.000 0.000 0.291 18 V C -0.424 175.671 176.094 0.002 0.000 1.020 18 V CA -0.186 62.117 62.300 0.005 0.000 0.848 18 V CB 0.927 32.753 31.823 0.005 0.000 0.990 18 V HN 0.704 nan 8.190 nan 0.000 0.430 19 L N 3.729 124.952 121.223 -0.000 0.000 2.341 19 L HA 0.701 5.041 4.340 0.000 0.000 0.267 19 L C -0.315 176.553 176.870 -0.004 0.000 1.009 19 L CA -0.864 53.974 54.840 -0.003 0.000 0.819 19 L CB 2.226 44.281 42.059 -0.007 0.000 1.323 19 L HN 0.408 nan 8.230 nan 0.000 0.425 20 E N 1.916 122.113 120.200 -0.006 0.000 2.081 20 E HA 0.557 4.907 4.350 0.000 0.000 0.276 20 E C -0.658 175.937 176.600 -0.009 0.000 0.950 20 E CA -0.264 56.132 56.400 -0.006 0.000 0.776 20 E CB 1.994 31.690 29.700 -0.005 0.000 1.094 20 E HN 0.639 nan 8.360 nan 0.000 0.402 21 A N 4.087 126.901 122.820 -0.010 0.000 2.281 21 A HA 0.584 4.904 4.320 0.000 0.000 0.329 21 A C -0.068 177.509 177.584 -0.013 0.000 1.122 21 A CA -0.783 51.246 52.037 -0.013 0.000 0.850 21 A CB 0.779 19.771 19.000 -0.014 0.000 1.207 21 A HN 0.482 nan 8.150 nan 0.000 0.495 22 N N 0.599 119.290 118.700 -0.015 0.000 2.399 22 N HA 0.320 5.060 4.740 0.000 0.000 0.295 22 N C -0.626 174.875 175.510 -0.016 0.000 1.048 22 N CA -0.246 52.796 53.050 -0.014 0.000 0.886 22 N CB 1.615 40.093 38.487 -0.014 0.000 1.185 22 N HN 0.527 nan 8.380 nan 0.000 0.487 23 S N 0.334 116.025 115.700 -0.015 0.000 2.563 23 S HA 0.269 4.739 4.470 0.000 0.000 0.294 23 S C 1.463 176.053 174.600 -0.018 0.000 1.279 23 S CA 0.738 58.928 58.200 -0.017 0.000 1.069 23 S CB 0.341 63.532 63.200 -0.015 0.000 0.828 23 S HN 0.867 nan 8.310 nan 0.000 0.497 24 G N 2.051 110.838 108.800 -0.021 0.000 2.241 24 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 24 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 24 G C 0.004 174.890 174.900 -0.022 0.000 0.998 24 G CA 0.326 45.413 45.100 -0.021 0.000 0.621 24 G HN 0.741 nan 8.290 nan 0.000 0.519 25 E N 1.693 121.879 120.200 -0.022 0.000 2.349 25 E HA 0.515 4.865 4.350 0.000 0.000 0.265 25 E C 1.109 177.693 176.600 -0.027 0.000 1.064 25 E CA 0.165 56.551 56.400 -0.024 0.000 0.886 25 E CB 0.507 30.194 29.700 -0.023 0.000 1.036 25 E HN 0.409 nan 8.360 nan 0.000 0.413 26 T N 0.983 115.519 114.554 -0.029 0.000 2.882 26 T HA 0.204 4.554 4.350 0.000 0.000 0.287 26 T C 1.534 176.216 174.700 -0.031 0.000 1.014 26 T CA -0.551 61.531 62.100 -0.030 0.000 1.049 26 T CB 0.673 69.522 68.868 -0.032 0.000 1.001 26 T HN 0.537 nan 8.240 nan 0.000 0.525 27 I N 0.775 121.330 120.570 -0.025 0.000 2.226 27 I HA -0.088 4.082 4.170 0.000 0.000 0.245 27 I C 2.367 178.464 176.117 -0.033 0.000 1.100 27 I CA 0.990 62.276 61.300 -0.022 0.000 1.374 27 I CB -0.423 37.571 38.000 -0.010 0.000 1.057 27 I HN 0.556 nan 8.210 nan 0.000 0.413 28 L N 0.875 122.073 121.223 -0.041 0.000 2.017 28 L HA -0.251 4.090 4.340 0.000 0.000 0.208 28 L C 2.000 178.817 176.870 -0.089 0.000 1.073 28 L CA 2.037 56.836 54.840 -0.068 0.000 0.745 28 L CB -0.798 41.211 42.059 -0.083 0.000 0.894 28 L HN 0.183 nan 8.230 nan 0.000 0.432 29 D N -0.137 120.216 120.400 -0.079 0.000 2.117 29 D HA -0.167 4.473 4.640 0.000 0.000 0.197 29 D C 2.176 178.443 176.300 -0.056 0.000 0.987 29 D CA 1.582 55.536 54.000 -0.076 0.000 0.829 29 D CB -0.176 40.589 40.800 -0.058 0.000 0.961 29 D HN 0.512 nan 8.370 nan 0.000 0.460 30 A N 1.070 123.864 122.820 -0.043 0.000 1.933 30 A HA -0.054 4.266 4.320 0.000 0.000 0.218 30 A C 2.315 179.880 177.584 -0.033 0.000 1.175 30 A CA 2.220 54.237 52.037 -0.032 0.000 0.628 30 A CB -0.617 18.367 19.000 -0.025 0.000 0.814 30 A HN 0.244 nan 8.150 nan 0.000 0.444 31 A N -0.112 122.684 122.820 -0.039 0.000 1.855 31 A HA -0.024 4.296 4.320 0.000 0.000 0.215 31 A C 2.155 179.716 177.584 -0.039 0.000 1.191 31 A CA 1.442 53.457 52.037 -0.037 0.000 0.613 31 A CB -0.692 18.282 19.000 -0.043 0.000 0.829 31 A HN 0.461 nan 8.150 nan 0.000 0.442 32 L N -0.944 120.244 121.223 -0.057 0.000 2.079 32 L HA -0.243 4.097 4.340 0.000 0.000 0.210 32 L C 2.842 179.692 176.870 -0.034 0.000 1.081 32 L CA 1.663 56.470 54.840 -0.055 0.000 0.752 32 L CB -0.532 41.463 42.059 -0.107 0.000 0.896 32 L HN 0.372 nan 8.230 nan 0.000 0.433 33 R N 0.036 120.515 120.500 -0.035 0.000 2.105 33 R HA -0.102 4.238 4.340 0.000 0.000 0.239 33 R C 1.362 177.653 176.300 -0.015 0.000 1.135 33 R CA 1.206 57.292 56.100 -0.023 0.000 0.967 33 R CB -0.286 30.000 30.300 -0.023 0.000 0.861 33 R HN 0.469 nan 8.270 nan 0.000 0.442 34 N N -0.474 118.217 118.700 -0.015 0.000 2.276 34 N HA 0.057 4.797 4.740 0.000 0.000 0.212 34 N C 0.545 176.052 175.510 -0.006 0.000 1.127 34 N CA 0.797 53.841 53.050 -0.010 0.000 0.834 34 N CB 1.564 40.046 38.487 -0.010 0.000 1.014 34 N HN 0.412 nan 8.380 nan 0.000 0.491 35 G N 1.114 109.911 108.800 -0.006 0.000 2.176 35 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 35 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 35 G C -0.031 174.869 174.900 -0.000 0.000 0.979 35 G CA -0.326 44.774 45.100 0.000 0.000 0.641 35 G HN 0.239 nan 8.290 nan 0.000 0.530 36 I N 2.269 122.833 120.570 -0.009 0.000 2.278 36 I HA 0.270 4.440 4.170 0.000 0.000 0.296 36 I C 0.293 176.399 176.117 -0.017 0.000 1.121 36 I CA -0.742 60.548 61.300 -0.017 0.000 1.267 36 I CB 1.077 39.061 38.000 -0.028 0.000 1.447 36 I HN -0.013 nan 8.210 nan 0.000 0.509 37 E N 6.932 127.130 120.200 -0.003 0.000 1.999 37 E HA 0.174 4.524 4.350 0.000 0.000 0.296 37 E C 0.278 176.891 176.600 0.022 0.000 1.187 37 E CA -0.058 56.356 56.400 0.023 0.000 1.229 37 E CB -0.160 29.561 29.700 0.035 0.000 1.131 37 E HN 0.523 nan 8.360 nan 0.000 0.478 38 I N 1.347 121.924 120.570 0.013 0.000 2.648 38 I HA -0.064 4.106 4.170 0.000 0.000 0.284 38 I C 1.259 177.457 176.117 0.135 0.000 1.153 38 I CA 0.116 61.423 61.300 0.011 0.000 1.426 38 I CB 0.455 38.447 38.000 -0.013 0.000 1.381 38 I HN 0.236 nan 8.210 nan 0.000 0.571 39 E N 6.708 126.952 120.200 0.073 0.000 2.392 39 E HA 0.013 4.363 4.350 0.000 0.000 0.264 39 E C -0.713 175.976 176.600 0.149 0.000 1.024 39 E CA -0.307 56.128 56.400 0.057 0.000 0.903 39 E CB 0.465 30.141 29.700 -0.040 0.000 0.963 39 E HN 0.602 nan 8.360 nan 0.000 0.432 40 H N 2.976 122.033 119.070 -0.022 0.000 2.490 40 H HA 0.354 4.910 4.556 0.000 0.000 0.230 40 H C 0.071 175.392 175.328 -0.011 0.000 1.417 40 H CA -0.058 55.982 56.048 -0.013 0.000 1.449 40 H CB 0.099 29.855 29.762 -0.009 0.000 1.649 40 H HN 0.492 nan 8.280 nan 0.000 0.519 41 A N 1.492 124.277 122.820 -0.059 0.000 1.859 41 A HA -0.238 4.082 4.320 0.000 0.000 0.217 41 A C 2.128 179.699 177.584 -0.022 0.000 1.198 41 A CA 1.904 53.900 52.037 -0.068 0.000 0.629 41 A CB -1.026 17.946 19.000 -0.047 0.000 0.830 41 A HN 0.872 nan 8.150 nan 0.000 0.446 42 C N -0.686 118.623 119.300 0.015 0.000 2.460 42 C HA 0.434 4.894 4.460 0.000 0.000 0.322 42 C C 0.594 175.609 174.990 0.042 0.000 1.333 42 C CA 0.220 59.253 59.018 0.025 0.000 1.631 42 C CB -2.241 25.516 27.740 0.029 0.000 1.672 42 C HN 0.641 nan 8.230 nan 0.000 0.596 43 E N 0.844 121.083 120.200 0.065 0.000 2.389 43 E HA -0.230 4.120 4.350 0.000 0.000 0.243 43 E C 0.149 176.802 176.600 0.088 0.000 1.154 43 E CA 0.710 57.172 56.400 0.103 0.000 0.723 43 E CB -1.429 28.308 29.700 0.062 0.000 1.261 43 E HN 0.929 nan 8.360 nan 0.000 0.390 44 K N -2.086 118.370 120.400 0.093 0.000 3.150 44 K HA -0.210 4.110 4.320 0.000 0.000 0.267 44 K C -0.059 176.562 176.600 0.034 0.000 1.028 44 K CA 0.822 57.139 56.287 0.051 0.000 0.753 44 K CB -1.772 30.740 32.500 0.020 0.000 1.288 44 K HN 0.205 nan 8.250 nan 0.000 0.473 45 S N -0.479 115.242 115.700 0.035 0.000 2.593 45 S HA 0.099 4.569 4.470 0.000 0.000 0.236 45 S C 0.565 175.178 174.600 0.023 0.000 0.991 45 S CA 0.139 58.354 58.200 0.025 0.000 0.963 45 S CB 0.867 64.081 63.200 0.024 0.000 0.865 45 S HN 0.589 nan 8.310 nan 0.000 0.488 46 C N 1.622 120.937 119.300 0.026 0.000 4.365 46 C HA -0.258 4.202 4.460 0.000 0.000 0.299 46 C C 1.239 176.243 174.990 0.023 0.000 1.409 46 C CA 0.681 59.714 59.018 0.024 0.000 2.007 46 C CB -2.296 25.455 27.740 0.018 0.000 1.264 46 C HN 0.700 nan 8.230 nan 0.000 0.777 47 A N -1.054 121.782 122.820 0.026 0.000 2.571 47 A HA 0.639 4.959 4.320 0.000 0.000 0.274 47 A C 0.624 178.227 177.584 0.031 0.000 1.196 47 A CA 0.899 52.951 52.037 0.026 0.000 0.957 47 A CB -0.175 18.839 19.000 0.024 0.000 1.150 47 A HN 1.941 nan 8.150 nan 0.000 0.539 48 C N -3.331 115.988 119.300 0.031 0.000 3.258 48 C HA 0.828 5.288 4.460 0.000 0.000 0.376 48 C C 0.703 175.707 174.990 0.024 0.000 1.869 48 C CA 0.491 59.527 59.018 0.031 0.000 1.189 48 C CB 1.026 28.781 27.740 0.025 0.000 2.230 48 C HN 0.624 nan 8.230 nan 0.000 0.432 49 T N -3.257 111.307 114.554 0.016 0.000 3.332 49 T HA 0.176 4.526 4.350 0.000 0.000 0.304 49 T C 0.859 175.588 174.700 0.049 0.000 0.971 49 T CA 0.888 62.998 62.100 0.018 0.000 0.954 49 T CB -0.756 68.101 68.868 -0.019 0.000 1.175 49 T HN 1.300 nan 8.240 nan 0.000 0.519 50 T N -0.398 114.170 114.554 0.023 0.000 3.035 50 T HA -0.057 4.293 4.350 0.000 0.000 0.268 50 T C 1.924 176.654 174.700 0.050 0.000 1.109 50 T CA 0.810 62.913 62.100 0.006 0.000 1.119 50 T CB -1.081 67.767 68.868 -0.033 0.000 0.900 50 T HN 0.755 nan 8.240 nan 0.000 0.503 51 C N 0.633 119.984 119.300 0.084 0.000 2.693 51 C HA 0.378 4.838 4.460 0.000 0.000 0.286 51 C C 1.133 176.195 174.990 0.121 0.000 1.277 51 C CA -1.566 57.505 59.018 0.088 0.000 1.705 51 C CB -2.496 25.294 27.740 0.083 0.000 1.879 51 C HN 0.653 nan 8.230 nan 0.000 0.607 52 H N 1.141 120.228 119.070 0.028 0.000 3.064 52 H HA 0.330 4.886 4.556 -0.000 0.000 0.329 52 H C 0.132 175.488 175.328 0.046 0.000 1.020 52 H CA 1.179 57.254 56.048 0.046 0.000 1.402 52 H CB 0.608 30.409 29.762 0.065 0.000 1.379 52 H HN 0.834 nan 8.280 nan 0.000 0.594 53 C N 5.069 124.307 119.300 -0.102 0.000 3.241 53 C HA 0.639 5.099 4.460 0.000 0.000 0.312 53 C C -0.804 174.092 174.990 -0.156 0.000 1.350 53 C CA -1.065 57.837 59.018 -0.193 0.000 1.415 53 C CB 0.577 28.290 27.740 -0.045 0.000 1.770 53 C HN 0.772 nan 8.230 nan 0.000 0.466 54 I N 2.141 122.644 120.570 -0.113 0.000 2.418 54 I HA 0.388 4.558 4.170 0.000 0.000 0.287 54 I C -0.415 175.719 176.117 0.029 0.000 1.008 54 I CA -0.627 60.657 61.300 -0.027 0.000 1.104 54 I CB 2.006 39.972 38.000 -0.057 0.000 1.264 54 I HN 0.575 nan 8.210 nan 0.000 0.438 55 V N 7.419 127.396 119.914 0.104 0.000 2.313 55 V HA 0.183 4.303 4.120 0.000 0.000 0.252 55 V C 1.474 177.627 176.094 0.099 0.000 1.112 55 V CA -0.482 61.900 62.300 0.136 0.000 0.984 55 V CB 0.090 32.074 31.823 0.267 0.000 1.157 55 V HN 0.706 nan 8.190 nan 0.000 0.493 56 R N 1.895 122.425 120.500 0.050 0.000 2.120 56 R HA 0.015 4.355 4.340 0.000 0.000 0.234 56 R C 0.378 176.703 176.300 0.042 0.000 1.123 56 R CA 0.829 56.945 56.100 0.027 0.000 0.975 56 R CB 0.117 30.427 30.300 0.018 0.000 0.866 56 R HN 0.594 nan 8.270 nan 0.000 0.446 57 E N -1.301 118.935 120.200 0.060 0.000 2.308 57 E HA 0.368 4.718 4.350 0.000 0.000 0.275 57 E C 0.156 176.803 176.600 0.078 0.000 0.890 57 E CA -0.094 56.343 56.400 0.061 0.000 0.754 57 E CB 1.945 31.668 29.700 0.038 0.000 1.207 57 E HN 0.229 nan 8.360 nan 0.000 0.426 58 G N 2.047 110.900 108.800 0.089 0.000 2.157 58 G HA2 -0.356 3.604 3.960 0.000 0.000 0.239 58 G HA3 -0.356 3.604 3.960 0.000 0.000 0.239 58 G C 0.678 175.634 174.900 0.095 0.000 0.982 58 G CA 0.293 45.437 45.100 0.072 0.000 0.650 58 G HN 0.524 nan 8.290 nan 0.000 0.527 59 F N 1.926 121.879 119.950 0.004 0.000 2.120 59 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 59 F C 2.059 177.862 175.800 0.006 0.000 1.095 59 F CA 2.395 60.398 58.000 0.006 0.000 1.249 59 F CB 0.057 39.062 39.000 0.008 0.000 0.995 59 F HN 0.180 nan 8.300 nan 0.000 0.480 60 D N -0.353 120.115 120.400 0.113 0.000 2.351 60 D HA -0.126 4.514 4.640 0.000 0.000 0.216 60 D C 2.386 178.642 176.300 -0.074 0.000 0.968 60 D CA 1.271 55.278 54.000 0.012 0.000 0.899 60 D CB -0.441 40.413 40.800 0.090 0.000 0.907 60 D HN 0.451 nan 8.370 nan 0.000 0.514 61 S N -0.527 115.129 115.700 -0.072 0.000 2.527 61 S HA 0.037 4.507 4.470 0.000 0.000 0.222 61 S C 0.949 175.485 174.600 -0.106 0.000 0.985 61 S CA -0.233 57.927 58.200 -0.066 0.000 0.921 61 S CB -0.097 63.083 63.200 -0.035 0.000 0.772 61 S HN 0.091 nan 8.310 nan 0.000 0.529 62 L N 1.842 122.953 121.223 -0.188 0.000 2.375 62 L HA 0.486 4.826 4.340 0.000 0.000 0.271 62 L C -2.494 174.257 176.870 -0.198 0.000 1.107 62 L CA -2.468 52.253 54.840 -0.198 0.000 0.806 62 L CB 0.130 42.030 42.059 -0.264 0.000 1.146 62 L HN -0.049 nan 8.230 nan 0.000 0.447 63 P HA 0.008 nan 4.420 nan 0.000 0.267 63 P C -0.338 176.885 177.300 -0.127 0.000 1.205 63 P CA -0.186 62.851 63.100 -0.105 0.000 0.765 63 P CB 0.444 32.102 31.700 -0.070 0.000 0.828 64 E N 2.461 122.596 120.200 -0.108 0.000 2.565 64 E HA -0.007 4.343 4.350 0.000 0.000 0.268 64 E C -0.161 176.406 176.600 -0.057 0.000 1.000 64 E CA -0.029 56.318 56.400 -0.089 0.000 0.964 64 E CB 0.414 30.090 29.700 -0.041 0.000 0.955 64 E HN 0.517 nan 8.360 nan 0.000 0.459 65 S N 2.728 118.411 115.700 -0.030 0.000 2.564 65 S HA 0.168 4.638 4.470 0.000 0.000 0.278 65 S C 0.108 174.714 174.600 0.010 0.000 1.333 65 S CA -0.433 57.769 58.200 0.003 0.000 1.048 65 S CB 1.322 64.550 63.200 0.046 0.000 0.900 65 S HN 0.540 nan 8.310 nan 0.000 0.505 66 S N 1.363 117.068 115.700 0.008 0.000 2.624 66 S HA 0.197 4.667 4.470 0.000 0.000 0.263 66 S C 1.291 175.900 174.600 0.014 0.000 1.287 66 S CA -0.245 57.960 58.200 0.008 0.000 0.990 66 S CB 0.615 63.818 63.200 0.005 0.000 0.950 66 S HN 0.885 nan 8.310 nan 0.000 0.561 67 E N 1.009 121.216 120.200 0.012 0.000 2.118 67 E HA -0.314 4.036 4.350 0.000 0.000 0.195 67 E C 1.810 178.418 176.600 0.013 0.000 0.992 67 E CA 1.737 58.145 56.400 0.013 0.000 0.804 67 E CB -0.865 28.841 29.700 0.010 0.000 0.741 67 E HN 0.891 nan 8.360 nan 0.000 0.458 68 Q N 0.764 120.571 119.800 0.012 0.000 2.084 68 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 68 Q C 2.278 178.287 176.000 0.014 0.000 0.978 68 Q CA 1.739 57.550 55.803 0.012 0.000 0.844 68 Q CB -0.027 28.717 28.738 0.010 0.000 0.898 68 Q HN 0.479 nan 8.270 nan 0.000 0.426 69 E N -0.096 120.114 120.200 0.017 0.000 2.072 69 E HA -0.196 4.154 4.350 0.000 0.000 0.191 69 E C 1.444 178.056 176.600 0.021 0.000 0.985 69 E CA 1.305 57.718 56.400 0.021 0.000 0.801 69 E CB 0.111 29.828 29.700 0.027 0.000 0.750 69 E HN 0.446 nan 8.360 nan 0.000 0.452 70 D N 0.954 121.368 120.400 0.023 0.000 2.149 70 D HA -0.167 4.473 4.640 0.000 0.000 0.198 70 D C 1.466 177.773 176.300 0.012 0.000 0.990 70 D CA 0.962 54.975 54.000 0.022 0.000 0.839 70 D CB -0.250 40.566 40.800 0.026 0.000 0.948 70 D HN 0.241 nan 8.370 nan 0.000 0.460 71 D N 0.110 120.517 120.400 0.011 0.000 2.144 71 D HA -0.094 4.546 4.640 0.000 0.000 0.200 71 D C 2.119 178.424 176.300 0.007 0.000 0.978 71 D CA 0.603 54.609 54.000 0.009 0.000 0.833 71 D CB -0.046 40.760 40.800 0.011 0.000 0.961 71 D HN 0.157 nan 8.370 nan 0.000 0.470 72 M N 0.113 119.717 119.600 0.006 0.000 2.156 72 M HA 0.005 4.485 4.480 0.000 0.000 0.264 72 M C 2.415 178.703 176.300 -0.020 0.000 1.067 72 M CA 0.636 55.937 55.300 0.003 0.000 1.131 72 M CB -0.908 31.696 32.600 0.007 0.000 1.368 72 M HN 0.031 nan 8.290 nan 0.000 0.416 73 L N 0.035 121.240 121.223 -0.031 0.000 2.127 73 L HA -0.244 4.096 4.340 0.000 0.000 0.211 73 L C 1.816 178.645 176.870 -0.067 0.000 1.089 73 L CA 0.914 55.709 54.840 -0.076 0.000 0.757 73 L CB -0.781 41.254 42.059 -0.041 0.000 0.899 73 L HN 0.285 nan 8.230 nan 0.000 0.434 74 D N 0.346 120.729 120.400 -0.028 0.000 2.309 74 D HA -0.144 4.496 4.640 0.000 0.000 0.212 74 D C 1.760 178.054 176.300 -0.010 0.000 0.968 74 D CA 1.143 55.133 54.000 -0.018 0.000 0.882 74 D CB 0.078 40.876 40.800 -0.003 0.000 0.918 74 D HN 0.398 nan 8.370 nan 0.000 0.503 75 K N 0.042 120.440 120.400 -0.005 0.000 2.358 75 K HA 0.271 4.591 4.320 0.000 0.000 0.197 75 K C 0.617 177.233 176.600 0.026 0.000 1.025 75 K CA -0.229 56.075 56.287 0.027 0.000 1.104 75 K CB 1.103 33.632 32.500 0.048 0.000 0.855 75 K HN -0.064 nan 8.250 nan 0.000 0.531 76 A N 1.135 123.929 122.820 -0.045 0.000 2.371 76 A HA 0.145 4.465 4.320 0.000 0.000 0.257 76 A C -1.040 176.575 177.584 0.053 0.000 1.089 76 A CA -0.401 51.590 52.037 -0.078 0.000 0.794 76 A CB 0.095 18.840 19.000 -0.424 0.000 1.029 76 A HN 0.401 nan 8.150 nan 0.000 0.488 77 W N 1.545 122.854 121.300 0.015 0.000 2.272 77 W HA 0.456 5.117 4.660 0.001 0.000 0.318 77 W C 1.064 177.687 176.519 0.174 0.000 1.255 77 W CA 0.940 58.354 57.345 0.114 0.000 1.200 77 W CB 0.765 30.353 29.460 0.213 0.000 1.170 77 W HN 1.585 nan 8.180 nan 0.000 0.549 78 G N 4.712 113.156 108.800 -0.593 0.000 2.221 78 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 78 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 78 G C -0.379 174.500 174.900 -0.034 0.000 1.041 78 G CA -0.140 44.678 45.100 -0.469 0.000 0.807 78 G HN 0.761 nan 8.290 nan 0.000 0.502 79 L N 0.170 121.364 121.223 -0.048 0.000 2.525 79 L HA 0.544 4.884 4.340 0.000 0.000 0.278 79 L C 0.478 177.345 176.870 -0.006 0.000 1.218 79 L CA 0.601 55.446 54.840 0.008 0.000 0.878 79 L CB 0.411 42.430 42.059 -0.066 0.000 1.127 79 L HN 0.401 nan 8.230 nan 0.000 0.492 80 E N 4.863 125.085 120.200 0.036 0.000 2.416 80 E HA 0.328 4.678 4.350 0.000 0.000 0.273 80 E C -2.109 174.453 176.600 -0.063 0.000 0.935 80 E CA -1.620 54.764 56.400 -0.028 0.000 0.784 80 E CB 1.699 31.379 29.700 -0.033 0.000 1.301 80 E HN 0.379 nan 8.360 nan 0.000 0.454 81 P HA -0.168 nan 4.420 nan 0.000 0.216 81 P C 0.151 177.199 177.300 -0.420 0.000 1.150 81 P CA 1.332 64.308 63.100 -0.206 0.000 0.837 81 P CB 0.232 31.808 31.700 -0.205 0.000 0.786 82 E N -0.966 118.971 120.200 -0.439 0.000 2.445 82 E HA 0.104 4.454 4.350 0.000 0.000 0.189 82 E C 0.037 176.583 176.600 -0.090 0.000 1.069 82 E CA -0.117 55.893 56.400 -0.650 0.000 0.871 82 E CB -0.093 29.370 29.700 -0.394 0.000 0.991 82 E HN 0.178 nan 8.360 nan 0.000 0.481 83 S N 1.472 117.194 115.700 0.036 0.000 2.562 83 S HA 0.257 4.727 4.470 0.000 0.000 0.281 83 S C 0.195 174.975 174.600 0.300 0.000 1.333 83 S CA -0.154 58.188 58.200 0.237 0.000 1.052 83 S CB 0.622 64.028 63.200 0.342 0.000 0.884 83 S HN 0.135 nan 8.310 nan 0.000 0.506 84 R N 1.194 121.878 120.500 0.308 0.000 2.739 84 R HA 0.405 4.745 4.340 0.000 0.000 0.271 84 R C -1.354 175.076 176.300 0.215 0.000 1.010 84 R CA -0.734 55.507 56.100 0.235 0.000 0.897 84 R CB 0.897 31.311 30.300 0.190 0.000 1.236 84 R HN 0.535 nan 8.270 nan 0.000 0.466 85 L N 2.147 123.451 121.223 0.135 0.000 2.261 85 L HA 0.159 4.499 4.340 0.000 0.000 0.289 85 L C 1.601 178.516 176.870 0.074 0.000 1.059 85 L CA -0.184 54.722 54.840 0.110 0.000 0.816 85 L CB 1.347 43.447 42.059 0.069 0.000 1.191 85 L HN 0.830 nan 8.230 nan 0.000 0.431 86 S N 0.314 116.055 115.700 0.069 0.000 2.440 86 S HA -0.220 4.250 4.470 0.000 0.000 0.240 86 S C 1.703 176.308 174.600 0.007 0.000 1.014 86 S CA 1.115 59.333 58.200 0.030 0.000 0.980 86 S CB -0.718 62.491 63.200 0.014 0.000 0.775 86 S HN 0.895 nan 8.310 nan 0.000 0.499 87 C N -0.470 118.837 119.300 0.013 0.000 2.562 87 C HA 0.322 4.782 4.460 0.000 0.000 0.266 87 C C 2.164 177.154 174.990 -0.001 0.000 1.382 87 C CA -0.213 58.802 59.018 -0.004 0.000 1.742 87 C CB -0.793 26.951 27.740 0.007 0.000 1.812 87 C HN 0.445 nan 8.230 nan 0.000 0.559 88 Q N 1.116 120.921 119.800 0.008 0.000 2.391 88 Q HA 0.379 4.719 4.340 0.000 0.000 0.243 88 Q C 1.095 177.090 176.000 -0.009 0.000 0.874 88 Q CA 0.770 56.574 55.803 0.003 0.000 0.950 88 Q CB 0.173 28.918 28.738 0.013 0.000 1.103 88 Q HN 0.696 nan 8.270 nan 0.000 0.544 89 A N 2.004 124.820 122.820 -0.006 0.000 2.454 89 A HA 0.374 4.694 4.320 0.000 0.000 0.260 89 A C -0.243 177.321 177.584 -0.032 0.000 1.106 89 A CA 0.013 52.035 52.037 -0.025 0.000 0.780 89 A CB 0.069 19.063 19.000 -0.010 0.000 1.044 89 A HN 0.071 nan 8.150 nan 0.000 0.498 90 R N 2.104 122.576 120.500 -0.046 0.000 2.387 90 R HA 0.443 4.783 4.340 0.000 0.000 0.314 90 R C -0.846 175.426 176.300 -0.045 0.000 0.958 90 R CA -0.684 55.392 56.100 -0.041 0.000 0.846 90 R CB 1.843 32.120 30.300 -0.037 0.000 1.147 90 R HN 0.542 nan 8.270 nan 0.000 0.447 91 V N 3.340 123.233 119.914 -0.035 0.000 2.655 91 V HA -0.012 4.108 4.120 0.000 0.000 0.300 91 V C 1.293 177.369 176.094 -0.031 0.000 1.044 91 V CA 0.445 62.726 62.300 -0.032 0.000 1.095 91 V CB 0.966 32.775 31.823 -0.023 0.000 0.952 91 V HN 1.021 nan 8.190 nan 0.000 0.485 92 T N 1.179 115.714 114.554 -0.032 0.000 2.435 92 T HA 0.204 4.554 4.350 0.000 0.000 0.177 92 T C 0.417 175.105 174.700 -0.020 0.000 0.716 92 T CA 0.424 62.508 62.100 -0.028 0.000 1.523 92 T CB 0.125 68.973 68.868 -0.033 0.000 2.878 92 T HN 0.641 nan 8.240 nan 0.000 0.405 93 D N -0.070 120.319 120.400 -0.018 0.000 2.696 93 D HA 0.382 5.022 4.640 0.000 0.000 0.269 93 D C -0.151 176.144 176.300 -0.009 0.000 1.319 93 D CA -0.459 53.534 54.000 -0.012 0.000 0.826 93 D CB 0.126 40.919 40.800 -0.011 0.000 1.086 93 D HN 0.693 nan 8.370 nan 0.000 0.481 94 E N 0.276 120.470 120.200 -0.010 0.000 2.314 94 E HA 0.252 4.602 4.350 0.000 0.000 0.272 94 E C -1.150 175.449 176.600 -0.001 0.000 0.884 94 E CA -0.798 55.599 56.400 -0.004 0.000 0.753 94 E CB 1.377 31.075 29.700 -0.003 0.000 1.213 94 E HN -0.127 nan 8.360 nan 0.000 0.432 95 D N 2.387 122.789 120.400 0.003 0.000 2.382 95 D HA 0.254 4.894 4.640 0.000 0.000 0.240 95 D C -0.215 176.091 176.300 0.011 0.000 1.146 95 D CA 0.473 54.476 54.000 0.005 0.000 0.897 95 D CB 0.631 41.434 40.800 0.006 0.000 1.197 95 D HN 0.284 nan 8.370 nan 0.000 0.432 96 L N 0.185 121.416 121.223 0.012 0.000 2.309 96 L HA 0.649 4.989 4.340 0.000 0.000 0.261 96 L C -0.664 176.219 176.870 0.021 0.000 1.021 96 L CA -1.211 53.641 54.840 0.021 0.000 0.823 96 L CB 1.975 44.046 42.059 0.019 0.000 1.366 96 L HN -0.020 nan 8.230 nan 0.000 0.423 97 V N 1.723 121.654 119.914 0.029 0.000 2.525 97 V HA 0.495 4.615 4.120 0.000 0.000 0.299 97 V C -0.543 175.568 176.094 0.029 0.000 1.034 97 V CA -0.531 61.784 62.300 0.025 0.000 0.863 97 V CB 2.277 34.115 31.823 0.025 0.000 0.999 97 V HN 0.414 nan 8.190 nan 0.000 0.423 98 V N 4.138 124.064 119.914 0.021 0.000 2.604 98 V HA 0.544 4.664 4.120 0.000 0.000 0.305 98 V C -0.308 175.791 176.094 0.009 0.000 1.043 98 V CA -0.630 61.679 62.300 0.016 0.000 0.888 98 V CB 2.086 33.914 31.823 0.008 0.000 0.995 98 V HN 0.946 nan 8.190 nan 0.000 0.429 99 E N 4.133 124.334 120.200 0.001 0.000 2.187 99 E HA 0.581 4.931 4.350 0.000 0.000 0.268 99 E C -1.339 175.248 176.600 -0.021 0.000 0.896 99 E CA -0.690 55.715 56.400 0.008 0.000 0.766 99 E CB 1.662 31.371 29.700 0.016 0.000 1.142 99 E HN 0.648 nan 8.360 nan 0.000 0.408 100 I N 5.787 126.356 120.570 -0.003 0.000 2.331 100 I HA 0.284 4.454 4.170 0.000 0.000 0.292 100 I C -2.030 174.135 176.117 0.079 0.000 0.998 100 I CA -2.319 58.944 61.300 -0.061 0.000 1.267 100 I CB 1.196 39.032 38.000 -0.273 0.000 1.386 100 I HN 0.412 nan 8.210 nan 0.000 0.476 101 P HA 0.114 nan 4.420 nan 0.000 0.269 101 P C 0.292 177.775 177.300 0.305 0.000 1.217 101 P CA -0.236 62.975 63.100 0.186 0.000 0.783 101 P CB 0.559 32.377 31.700 0.197 0.000 0.898 102 R N 0.134 120.834 120.500 0.333 0.000 2.236 102 R HA 0.034 4.374 4.340 0.000 0.000 0.208 102 R C -0.002 176.390 176.300 0.154 0.000 1.036 102 R CA 0.956 57.190 56.100 0.223 0.000 1.001 102 R CB -0.107 30.301 30.300 0.180 0.000 0.896 102 R HN 0.535 nan 8.270 nan 0.000 0.464 103 Y N -0.425 119.832 120.300 -0.073 0.000 2.592 103 Y HA 0.196 4.745 4.550 -0.000 0.000 0.334 103 Y C -1.117 174.713 175.900 -0.116 0.000 1.136 103 Y CA -1.087 56.813 58.100 -0.333 0.000 1.042 103 Y CB 1.996 39.853 38.460 -1.005 0.000 1.325 103 Y HN -0.069 nan 8.280 nan 0.000 0.457 104 T N 3.100 117.122 114.554 -0.886 0.000 2.933 104 T HA 0.636 4.986 4.350 0.000 0.000 0.305 104 T C -0.955 173.279 174.700 -0.776 0.000 1.092 104 T CA -0.754 61.071 62.100 -0.458 0.000 1.008 104 T CB 1.153 69.909 68.868 -0.187 0.000 1.102 104 T HN 0.611 nan 8.240 nan 0.000 0.469 105 I N 3.154 123.540 120.570 -0.307 0.000 2.529 105 I HA 0.363 4.533 4.170 0.000 0.000 0.284 105 I C 0.353 176.302 176.117 -0.280 0.000 1.082 105 I CA -0.273 60.870 61.300 -0.261 0.000 1.406 105 I CB 0.574 38.513 38.000 -0.101 0.000 1.405 105 I HN 0.655 nan 8.210 nan 0.000 0.548 106 N N 4.753 123.265 118.700 -0.314 0.000 2.747 106 N HA 0.111 4.851 4.740 0.000 0.000 0.262 106 N C 0.066 175.471 175.510 -0.175 0.000 1.261 106 N CA -0.431 52.494 53.050 -0.208 0.000 0.809 106 N CB 0.611 39.001 38.487 -0.162 0.000 1.450 106 N HN 0.506 nan 8.380 nan 0.000 0.560 107 H N 1.529 120.597 119.070 -0.004 0.000 2.566 107 H HA 0.130 4.686 4.556 -0.000 0.000 0.277 107 H C 0.833 176.161 175.328 -0.001 0.000 1.046 107 H CA 0.932 56.984 56.048 0.007 0.000 1.172 107 H CB 0.490 30.259 29.762 0.012 0.000 1.319 107 H HN 0.582 nan 8.280 nan 0.000 0.621 108 A N -0.159 122.698 122.820 0.062 0.000 2.600 108 A HA 0.305 4.625 4.320 0.000 0.000 0.252 108 A C 1.703 179.287 177.584 0.001 0.000 1.200 108 A CA 0.228 52.285 52.037 0.034 0.000 0.981 108 A CB 0.069 19.085 19.000 0.026 0.000 1.207 108 A HN 0.349 nan 8.150 nan 0.000 0.577 109 R N 0.000 120.489 120.500 -0.019 0.000 2.786 109 R HA 0.000 4.340 4.340 0.000 0.000 0.208 109 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 109 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535