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 2h0f_1_B DATA FIRST_RESID 9 DATA SEQUENCE GKLTTHILDL TCGKPAANVK IGLKRLGESI XKEVYTNNDG RVDVPLLAGE DATA SEQUENCE ELXSGEYVXE FHAGDYFASK NXNAADQPFL TIVTVRFQLA DPDAHYHIPL DATA SEQUENCE LLSPFGYQVY RGS 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.853 174.900 -0.079 0.000 0.946 9 G CA 0.000 44.949 45.100 -0.251 0.000 0.502 10 K N -0.795 119.613 120.400 0.013 0.000 2.551 10 K HA 0.744 5.064 4.320 0.000 0.000 0.269 10 K C -2.008 174.708 176.600 0.193 0.000 0.949 10 K CA -1.086 55.283 56.287 0.137 0.000 0.849 10 K CB 2.556 35.184 32.500 0.212 0.000 1.411 10 K HN 0.799 nan 8.250 nan 0.000 0.432 11 L N 1.811 123.101 121.223 0.110 0.000 2.298 11 L HA 0.527 4.867 4.340 0.000 0.000 0.284 11 L C -1.148 175.754 176.870 0.053 0.000 1.013 11 L CA 0.398 55.289 54.840 0.086 0.000 0.824 11 L CB 1.719 43.764 42.059 -0.024 0.000 1.221 11 L HN 0.904 nan 8.230 nan 0.000 0.418 12 T N 0.591 115.184 114.554 0.066 0.000 2.907 12 T HA 0.742 5.092 4.350 0.000 0.000 0.292 12 T C -0.198 174.407 174.700 -0.160 0.000 1.043 12 T CA -0.605 61.522 62.100 0.045 0.000 1.003 12 T CB 1.828 70.817 68.868 0.202 0.000 1.084 12 T HN 0.631 nan 8.240 nan 0.000 0.483 13 T N -0.207 114.258 114.554 -0.148 0.000 2.858 13 T HA 0.573 4.924 4.350 0.000 0.000 0.285 13 T C -1.922 172.724 174.700 -0.091 0.000 1.052 13 T CA -0.536 61.406 62.100 -0.264 0.000 1.009 13 T CB 1.440 70.276 68.868 -0.053 0.000 1.241 13 T HN 0.960 nan 8.240 nan 0.000 0.542 14 H N 1.573 120.524 119.070 -0.198 0.000 3.235 14 H HA 0.318 4.874 4.556 0.000 0.000 0.324 14 H C -1.613 173.638 175.328 -0.128 0.000 1.059 14 H CA -0.394 55.615 56.048 -0.064 0.000 1.497 14 H CB 0.335 30.158 29.762 0.101 0.000 1.986 14 H HN 0.550 nan 8.280 nan 0.000 0.444 15 I N 5.598 125.880 120.570 -0.480 0.000 2.385 15 I HA 0.188 4.358 4.170 0.000 0.000 0.294 15 I C -0.308 175.574 176.117 -0.390 0.000 0.988 15 I CA -0.975 60.076 61.300 -0.415 0.000 1.265 15 I CB 1.566 39.291 38.000 -0.458 0.000 1.388 15 I HN 0.319 nan 8.210 nan 0.000 0.480 16 L N 5.964 127.088 121.223 -0.165 0.000 2.376 16 L HA 0.483 4.823 4.340 0.000 0.000 0.275 16 L C -0.702 176.158 176.870 -0.016 0.000 0.987 16 L CA -0.287 54.536 54.840 -0.029 0.000 0.828 16 L CB 1.532 43.674 42.059 0.139 0.000 1.249 16 L HN 0.434 nan 8.230 nan 0.000 0.409 17 D N 4.341 124.749 120.400 0.013 0.000 2.339 17 D HA 0.131 4.771 4.640 0.000 0.000 0.256 17 D C 0.936 177.337 176.300 0.168 0.000 1.214 17 D CA 0.184 54.264 54.000 0.133 0.000 0.877 17 D CB 1.002 41.945 40.800 0.238 0.000 1.111 17 D HN 0.766 nan 8.370 nan 0.000 0.478 18 L N 2.966 124.301 121.223 0.186 0.000 2.313 18 L HA -0.082 4.258 4.340 0.000 0.000 0.214 18 L C 2.500 179.451 176.870 0.134 0.000 1.119 18 L CA 0.946 55.871 54.840 0.141 0.000 0.809 18 L CB -0.425 41.710 42.059 0.127 0.000 0.933 18 L HN 0.499 nan 8.230 nan 0.000 0.449 19 T N -2.786 111.869 114.554 0.167 0.000 2.915 19 T HA -0.172 4.178 4.350 0.000 0.000 0.269 19 T C 1.571 176.345 174.700 0.123 0.000 1.071 19 T CA 1.123 63.301 62.100 0.129 0.000 1.132 19 T CB -0.475 68.470 68.868 0.129 0.000 0.878 19 T HN 0.598 nan 8.240 nan 0.000 0.479 20 C N -1.424 117.961 119.300 0.141 0.000 3.882 20 C HA 0.808 5.268 4.460 0.000 0.000 0.340 20 C C 1.971 177.018 174.990 0.096 0.000 1.563 20 C CA -0.234 58.850 59.018 0.110 0.000 1.870 20 C CB -0.317 27.492 27.740 0.116 0.000 2.795 20 C HN 0.886 nan 8.230 nan 0.000 0.692 21 G N 1.637 110.499 108.800 0.103 0.000 2.143 21 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 21 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 21 G C -0.238 174.713 174.900 0.086 0.000 0.991 21 G CA 0.724 45.876 45.100 0.087 0.000 0.689 21 G HN 0.731 nan 8.290 nan 0.000 0.522 22 K N -0.038 120.419 120.400 0.095 0.000 2.295 22 K HA 0.605 4.926 4.320 0.000 0.000 0.239 22 K C -2.652 173.990 176.600 0.071 0.000 0.991 22 K CA -2.404 53.934 56.287 0.084 0.000 0.845 22 K CB 1.727 34.276 32.500 0.083 0.000 1.197 22 K HN -0.076 nan 8.250 nan 0.000 0.441 23 P HA -0.014 nan 4.420 nan 0.000 0.269 23 P C -1.276 175.994 177.300 -0.049 0.000 1.215 23 P CA -0.100 62.979 63.100 -0.036 0.000 0.780 23 P CB 0.578 32.259 31.700 -0.031 0.000 0.898 24 A N 2.786 125.497 122.820 -0.180 0.000 2.395 24 A HA 0.491 4.811 4.320 0.000 0.000 0.286 24 A C 0.490 178.034 177.584 -0.067 0.000 1.193 24 A CA -0.262 51.628 52.037 -0.245 0.000 0.852 24 A CB -0.699 17.893 19.000 -0.681 0.000 1.118 24 A HN 0.569 nan 8.150 nan 0.000 0.524 25 A N 4.867 127.800 122.820 0.189 0.000 2.491 25 A HA 0.370 4.690 4.320 0.000 0.000 0.261 25 A C 0.973 178.670 177.584 0.187 0.000 1.101 25 A CA -0.043 52.090 52.037 0.160 0.000 0.772 25 A CB -0.299 18.788 19.000 0.146 0.000 1.043 25 A HN 1.770 nan 8.150 nan 0.000 0.501 26 N N 1.516 120.282 118.700 0.110 0.000 2.903 26 N HA -0.155 4.585 4.740 0.000 0.000 0.308 26 N C -0.730 174.918 175.510 0.229 0.000 1.106 26 N CA 1.123 54.266 53.050 0.156 0.000 0.793 26 N CB -1.111 37.451 38.487 0.126 0.000 0.996 26 N HN 0.312 nan 8.380 nan 0.000 0.601 27 V N 1.637 121.626 119.914 0.125 0.000 2.532 27 V HA 0.261 4.381 4.120 0.000 0.000 0.295 27 V C 0.912 177.003 176.094 -0.004 0.000 1.041 27 V CA -0.942 61.401 62.300 0.071 0.000 0.926 27 V CB 1.576 33.316 31.823 -0.138 0.000 0.992 27 V HN 0.584 nan 8.190 nan 0.000 0.457 28 K N 4.250 124.575 120.400 -0.124 0.000 2.312 28 K HA 0.471 4.791 4.320 0.000 0.000 0.287 28 K C -0.964 175.487 176.600 -0.248 0.000 1.062 28 K CA -0.186 55.781 56.287 -0.532 0.000 0.934 28 K CB 0.346 32.380 32.500 -0.777 0.000 1.027 28 K HN 0.612 nan 8.250 nan 0.000 0.478 29 I N 3.901 124.291 120.570 -0.299 0.000 2.382 29 I HA 0.266 4.437 4.170 0.000 0.000 0.286 29 I C 0.300 176.262 176.117 -0.258 0.000 1.002 29 I CA -0.807 60.343 61.300 -0.251 0.000 1.135 29 I CB 1.905 39.770 38.000 -0.224 0.000 1.288 29 I HN 0.710 nan 8.210 nan 0.000 0.448 30 G N 6.662 115.341 108.800 -0.202 0.000 2.335 30 G HA2 0.606 4.566 3.960 0.000 0.000 0.316 30 G HA3 0.606 4.566 3.960 0.000 0.000 0.316 30 G C -1.300 173.500 174.900 -0.167 0.000 1.129 30 G CA -0.319 44.695 45.100 -0.143 0.000 0.899 30 G HN 0.397 nan 8.290 nan 0.000 0.448 31 L N 1.773 122.920 121.223 -0.126 0.000 2.333 31 L HA 0.998 5.338 4.340 0.000 0.000 0.269 31 L C -0.679 176.165 176.870 -0.044 0.000 1.010 31 L CA -0.761 54.021 54.840 -0.097 0.000 0.818 31 L CB 2.099 44.098 42.059 -0.101 0.000 1.306 31 L HN 0.760 nan 8.230 nan 0.000 0.430 32 K N 1.409 121.808 120.400 -0.003 0.000 2.660 32 K HA 0.485 4.805 4.320 0.000 0.000 0.285 32 K C -1.467 175.172 176.600 0.064 0.000 0.997 32 K CA -0.797 55.510 56.287 0.033 0.000 0.861 32 K CB 0.579 33.068 32.500 -0.020 0.000 1.469 32 K HN 0.497 nan 8.250 nan 0.000 0.395 33 R N 0.505 121.010 120.500 0.008 0.000 2.679 33 R HA 0.302 4.642 4.340 0.000 0.000 0.269 33 R C -0.162 176.021 176.300 -0.195 0.000 1.076 33 R CA -0.970 54.996 56.100 -0.223 0.000 1.160 33 R CB 0.148 30.280 30.300 -0.280 0.000 1.054 33 R HN 0.583 nan 8.270 nan 0.000 0.507 34 L N 1.857 122.925 121.223 -0.258 0.000 2.559 34 L HA 0.028 4.368 4.340 0.000 0.000 0.274 34 L C 1.216 178.008 176.870 -0.130 0.000 1.205 34 L CA 2.118 56.853 54.840 -0.175 0.000 0.907 34 L CB 0.326 42.277 42.059 -0.181 0.000 1.153 34 L HN 0.933 nan 8.230 nan 0.000 0.490 35 G N 2.820 111.564 108.800 -0.095 0.000 2.900 35 G HA2 -0.257 3.703 3.960 0.000 0.000 0.223 35 G HA3 -0.257 3.703 3.960 0.000 0.000 0.223 35 G C 0.521 175.382 174.900 -0.065 0.000 1.293 35 G CA 0.199 45.255 45.100 -0.074 0.000 0.792 35 G HN 0.662 nan 8.290 nan 0.000 0.527 36 E N 1.590 121.746 120.200 -0.074 0.000 2.455 36 E HA 0.390 4.740 4.350 0.000 0.000 0.259 36 E C 0.921 177.493 176.600 -0.047 0.000 1.245 36 E CA 0.648 57.013 56.400 -0.058 0.000 1.013 36 E CB 0.361 30.024 29.700 -0.062 0.000 0.978 36 E HN 0.704 nan 8.360 nan 0.000 0.479 37 S N 0.303 115.982 115.700 -0.035 0.000 2.672 37 S HA 0.328 4.798 4.470 0.000 0.000 0.276 37 S C 0.769 175.353 174.600 -0.026 0.000 1.207 37 S CA -0.987 57.195 58.200 -0.029 0.000 1.002 37 S CB 0.787 63.973 63.200 -0.023 0.000 0.998 37 S HN 0.311 nan 8.310 nan 0.000 0.542 41 E N 2.480 122.632 120.200 -0.080 0.000 2.731 41 E HA 0.181 4.531 4.350 0.000 0.000 0.248 41 E C -0.778 175.729 176.600 -0.155 0.000 1.084 41 E CA -0.566 55.743 56.400 -0.152 0.000 0.776 41 E CB 1.648 31.264 29.700 -0.140 0.000 1.404 41 E HN 0.380 nan 8.360 nan 0.000 0.395 42 V N -0.152 119.657 119.914 -0.175 0.000 2.834 42 V HA 0.601 4.721 4.120 0.000 0.000 0.313 42 V C -0.789 175.184 176.094 -0.201 0.000 1.060 42 V CA -0.511 61.740 62.300 -0.082 0.000 0.989 42 V CB 0.827 32.629 31.823 -0.036 0.000 1.041 42 V HN 0.326 nan 8.190 nan 0.000 0.459 43 Y N 0.495 120.775 120.300 -0.034 0.000 2.509 43 Y HA 0.669 5.220 4.550 0.000 0.000 0.341 43 Y C 0.982 176.870 175.900 -0.019 0.000 1.038 43 Y CA -0.379 57.705 58.100 -0.028 0.000 1.089 43 Y CB 2.056 40.499 38.460 -0.029 0.000 1.241 43 Y HN 0.938 nan 8.280 nan 0.000 0.468 44 T N -0.655 113.974 114.554 0.125 0.000 2.904 44 T HA 0.363 4.713 4.350 0.000 0.000 0.290 44 T C -0.105 174.626 174.700 0.052 0.000 1.018 44 T CA -1.040 61.089 62.100 0.049 0.000 1.075 44 T CB 0.564 69.416 68.868 -0.026 0.000 0.986 44 T HN 0.655 nan 8.240 nan 0.000 0.523 45 N N 1.368 120.083 118.700 0.025 0.000 2.413 45 N HA 0.199 4.939 4.740 0.000 0.000 0.266 45 N C 0.769 176.286 175.510 0.011 0.000 1.238 45 N CA -0.975 52.088 53.050 0.023 0.000 0.972 45 N CB 0.084 38.584 38.487 0.022 0.000 1.210 45 N HN 0.506 nan 8.380 nan 0.000 0.547 46 N N -0.885 117.825 118.700 0.016 0.000 2.513 46 N HA -0.168 4.572 4.740 0.000 0.000 0.187 46 N C -0.079 175.439 175.510 0.013 0.000 1.056 46 N CA 0.995 54.056 53.050 0.019 0.000 0.907 46 N CB -0.234 38.265 38.487 0.020 0.000 0.954 46 N HN 0.680 nan 8.380 nan 0.000 0.445 47 D N -0.596 119.810 120.400 0.011 0.000 2.328 47 D HA 0.116 4.756 4.640 0.000 0.000 0.221 47 D C 0.962 177.240 176.300 -0.038 0.000 1.072 47 D CA 0.306 54.320 54.000 0.024 0.000 0.850 47 D CB -0.167 40.664 40.800 0.052 0.000 0.922 47 D HN 0.265 nan 8.370 nan 0.000 0.516 48 G N 0.648 109.380 108.800 -0.113 0.000 2.143 48 G HA2 -0.321 3.639 3.960 0.000 0.000 0.248 48 G HA3 -0.321 3.639 3.960 0.000 0.000 0.248 48 G C 0.515 175.229 174.900 -0.311 0.000 0.991 48 G CA 0.478 45.399 45.100 -0.299 0.000 0.689 48 G HN 0.429 nan 8.290 nan 0.000 0.522 49 R N -1.817 118.623 120.500 -0.099 0.000 3.151 49 R HA 0.808 5.148 4.340 0.000 0.000 0.231 49 R C -0.675 175.633 176.300 0.014 0.000 1.511 49 R CA -0.785 55.310 56.100 -0.008 0.000 1.047 49 R CB 1.231 31.587 30.300 0.093 0.000 1.565 49 R HN 0.135 nan 8.270 nan 0.000 0.513 50 V N 1.318 121.255 119.914 0.038 0.000 2.604 50 V HA 0.094 4.214 4.120 0.000 0.000 0.305 50 V C 0.159 176.277 176.094 0.041 0.000 1.043 50 V CA -0.536 61.786 62.300 0.037 0.000 0.888 50 V CB 1.816 33.655 31.823 0.027 0.000 0.995 50 V HN 0.708 nan 8.190 nan 0.000 0.429 51 D N 2.114 122.536 120.400 0.037 0.000 2.108 51 D HA -0.104 4.536 4.640 0.000 0.000 0.190 51 D C 0.701 177.020 176.300 0.032 0.000 0.995 51 D CA 1.608 55.628 54.000 0.033 0.000 0.834 51 D CB 0.133 40.950 40.800 0.028 0.000 0.967 51 D HN 0.362 nan 8.370 nan 0.000 0.446 52 V N 2.100 122.031 119.914 0.029 0.000 2.539 52 V HA 0.234 4.355 4.120 0.000 0.000 0.292 52 V C -2.118 173.992 176.094 0.027 0.000 1.045 52 V CA -1.733 60.583 62.300 0.027 0.000 0.945 52 V CB 1.174 33.010 31.823 0.021 0.000 0.993 52 V HN -0.050 nan 8.190 nan 0.000 0.464 53 P HA 0.072 nan 4.420 nan 0.000 0.264 53 P C 0.954 178.260 177.300 0.009 0.000 1.179 53 P CA 0.180 63.301 63.100 0.034 0.000 0.763 53 P CB 0.483 32.213 31.700 0.051 0.000 0.806 54 L N 1.428 122.646 121.223 -0.007 0.000 2.083 54 L HA -0.069 4.272 4.340 0.000 0.000 0.209 54 L C 0.847 177.683 176.870 -0.057 0.000 1.083 54 L CA 1.453 56.269 54.840 -0.041 0.000 0.752 54 L CB -0.336 41.686 42.059 -0.062 0.000 0.899 54 L HN 0.348 nan 8.230 nan 0.000 0.433 55 L N -1.611 119.581 121.223 -0.051 0.000 2.506 55 L HA 0.741 5.081 4.340 0.000 0.000 0.257 55 L C -1.121 175.743 176.870 -0.011 0.000 0.964 55 L CA -0.532 54.272 54.840 -0.060 0.000 0.836 55 L CB 2.225 44.193 42.059 -0.153 0.000 1.384 55 L HN -0.151 nan 8.230 nan 0.000 0.410 56 A N 1.234 124.055 122.820 0.002 0.000 2.594 56 A HA 0.808 5.128 4.320 0.000 0.000 0.296 56 A C -0.049 177.546 177.584 0.019 0.000 1.061 56 A CA 0.154 52.206 52.037 0.025 0.000 0.689 56 A CB 1.279 20.306 19.000 0.045 0.000 1.280 56 A HN 1.373 nan 8.150 nan 0.000 0.406 57 G N 1.005 109.816 108.800 0.018 0.000 2.574 57 G HA2 -0.258 3.702 3.960 0.000 0.000 0.286 57 G HA3 -0.258 3.702 3.960 0.000 0.000 0.286 57 G C 0.449 175.358 174.900 0.016 0.000 1.212 57 G CA 0.727 45.836 45.100 0.015 0.000 0.979 57 G HN 1.130 nan 8.290 nan 0.000 0.557 58 E N 1.013 121.223 120.200 0.016 0.000 2.485 58 E HA 0.106 4.457 4.350 0.000 0.000 0.194 58 E C 1.838 178.451 176.600 0.021 0.000 1.098 58 E CA 0.676 57.087 56.400 0.018 0.000 0.878 58 E CB 0.167 29.876 29.700 0.015 0.000 0.939 58 E HN 0.598 nan 8.360 nan 0.000 0.503 59 E N 0.286 120.498 120.200 0.020 0.000 2.307 59 E HA 0.053 4.403 4.350 0.000 0.000 0.195 59 E C 0.765 177.383 176.600 0.029 0.000 0.975 59 E CA -0.137 56.276 56.400 0.020 0.000 0.878 59 E CB 0.553 30.257 29.700 0.007 0.000 0.845 59 E HN 0.163 nan 8.360 nan 0.000 0.488 63 G N 3.028 111.783 108.800 -0.075 0.000 2.352 63 G HA2 0.295 4.255 3.960 0.000 0.000 0.283 63 G HA3 0.295 4.255 3.960 0.000 0.000 0.283 63 G C -2.107 172.597 174.900 -0.327 0.000 1.308 63 G CA -0.750 44.214 45.100 -0.227 0.000 0.892 63 G HN 0.703 nan 8.290 nan 0.000 0.504 64 E N -0.356 119.578 120.200 -0.444 0.000 2.191 64 E HA 0.618 4.968 4.350 0.000 0.000 0.278 64 E C -1.230 174.946 176.600 -0.707 0.000 0.972 64 E CA -0.335 55.803 56.400 -0.437 0.000 0.804 64 E CB 1.745 31.284 29.700 -0.269 0.000 1.110 64 E HN 0.408 nan 8.360 nan 0.000 0.394 65 Y N 0.214 120.148 120.300 -0.611 0.000 2.665 65 Y HA 0.587 5.138 4.550 0.000 0.000 0.336 65 Y C -0.008 175.494 175.900 -0.664 0.000 1.085 65 Y CA -0.792 56.925 58.100 -0.639 0.000 1.096 65 Y CB 1.578 39.565 38.460 -0.788 0.000 1.301 65 Y HN 0.218 nan 8.280 nan 0.000 0.493 69 F N 1.987 121.850 119.950 -0.144 0.000 2.410 69 F HA 0.241 4.768 4.527 0.000 0.000 0.349 69 F C 1.076 176.794 175.800 -0.138 0.000 1.117 69 F CA -0.406 57.519 58.000 -0.125 0.000 1.104 69 F CB 0.794 39.674 39.000 -0.199 0.000 1.122 69 F HN 0.434 nan 8.300 nan 0.000 0.483 70 H N 4.038 123.117 119.070 0.015 0.000 2.768 70 H HA 0.222 4.778 4.556 0.000 0.000 0.219 70 H C 1.132 176.470 175.328 0.016 0.000 1.898 70 H CA 0.072 56.119 56.048 -0.002 0.000 1.313 70 H CB 0.343 30.087 29.762 -0.029 0.000 1.701 70 H HN 0.881 nan 8.280 nan 0.000 0.534 71 A N 1.647 124.511 122.820 0.072 0.000 1.908 71 A HA -0.166 4.154 4.320 0.000 0.000 0.218 71 A C 2.656 180.332 177.584 0.153 0.000 1.181 71 A CA 1.570 53.632 52.037 0.041 0.000 0.627 71 A CB -0.919 18.140 19.000 0.098 0.000 0.818 71 A HN 0.643 nan 8.150 nan 0.000 0.445 72 G N -0.245 108.647 108.800 0.152 0.000 2.505 72 G HA2 -0.323 3.638 3.960 0.000 0.000 0.220 72 G HA3 -0.323 3.638 3.960 0.000 0.000 0.220 72 G C 1.168 176.159 174.900 0.150 0.000 1.145 72 G CA 1.405 46.600 45.100 0.158 0.000 0.761 72 G HN 0.504 nan 8.290 nan 0.000 0.571 73 D N -0.922 119.566 120.400 0.146 0.000 2.123 73 D HA -0.066 4.574 4.640 0.000 0.000 0.200 73 D C 1.943 178.297 176.300 0.089 0.000 0.976 73 D CA 0.655 54.726 54.000 0.119 0.000 0.831 73 D CB -0.386 40.492 40.800 0.130 0.000 0.974 73 D HN 0.394 nan 8.370 nan 0.000 0.469 74 Y N 0.752 121.016 120.300 -0.060 0.000 2.097 74 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 74 Y C 1.876 177.674 175.900 -0.169 0.000 1.152 74 Y CA 1.590 59.579 58.100 -0.185 0.000 1.136 74 Y CB -0.461 37.760 38.460 -0.398 0.000 0.975 74 Y HN -0.172 nan 8.280 nan 0.000 0.498 75 F N -0.247 119.755 119.950 0.088 0.000 2.699 75 F HA 0.073 4.600 4.527 0.000 0.000 0.298 75 F C 2.263 178.026 175.800 -0.063 0.000 1.154 75 F CA 0.605 58.588 58.000 -0.029 0.000 1.457 75 F CB -0.916 38.114 39.000 0.050 0.000 1.106 75 F HN 0.200 nan 8.300 nan 0.000 0.585 76 A N -0.414 122.470 122.820 0.107 0.000 1.943 76 A HA -0.055 4.265 4.320 0.000 0.000 0.213 76 A C 2.225 179.811 177.584 0.004 0.000 1.181 76 A CA 1.072 53.147 52.037 0.064 0.000 0.653 76 A CB -0.920 18.119 19.000 0.065 0.000 0.833 76 A HN 0.281 nan 8.150 nan 0.000 0.451 77 S N -0.490 115.179 115.700 -0.052 0.000 2.595 77 S HA 0.005 4.475 4.470 0.000 0.000 0.235 77 S C 1.061 175.592 174.600 -0.116 0.000 0.974 77 S CA 0.952 59.100 58.200 -0.087 0.000 0.942 77 S CB -0.068 63.060 63.200 -0.119 0.000 0.766 77 S HN 0.443 nan 8.310 nan 0.000 0.536 78 K N 0.934 121.270 120.400 -0.106 0.000 2.477 78 K HA 0.243 4.563 4.320 0.000 0.000 0.208 78 K C -0.287 176.311 176.600 -0.004 0.000 1.117 78 K CA -0.300 55.940 56.287 -0.078 0.000 1.039 78 K CB -0.023 32.405 32.500 -0.119 0.000 0.937 78 K HN 0.345 nan 8.250 nan 0.000 0.570 82 A N 0.764 123.625 122.820 0.068 0.000 2.799 82 A HA 0.148 4.468 4.320 0.000 0.000 0.287 82 A C 0.375 178.026 177.584 0.113 0.000 1.484 82 A CA 1.714 53.815 52.037 0.106 0.000 0.813 82 A CB -1.804 17.308 19.000 0.187 0.000 1.009 82 A HN 1.404 nan 8.150 nan 0.000 0.545 83 A N -1.467 121.409 122.820 0.093 0.000 2.596 83 A HA 0.538 4.858 4.320 0.000 0.000 0.305 83 A C 0.254 177.884 177.584 0.077 0.000 1.032 83 A CA 0.235 52.327 52.037 0.090 0.000 0.776 83 A CB 0.215 19.288 19.000 0.121 0.000 1.253 83 A HN 0.303 nan 8.150 nan 0.000 0.402 84 D N 0.805 121.244 120.400 0.064 0.000 2.178 84 D HA -0.108 4.532 4.640 0.000 0.000 0.201 84 D C 0.697 177.033 176.300 0.060 0.000 0.980 84 D CA 1.512 55.545 54.000 0.055 0.000 0.842 84 D CB 0.389 41.216 40.800 0.045 0.000 0.948 84 D HN 0.631 nan 8.370 nan 0.000 0.472 85 Q N 1.133 120.974 119.800 0.068 0.000 2.626 85 Q HA 0.251 4.591 4.340 0.000 0.000 0.239 85 Q C -2.570 173.488 176.000 0.097 0.000 1.101 85 Q CA -1.841 54.004 55.803 0.071 0.000 0.918 85 Q CB 1.276 30.052 28.738 0.064 0.000 1.151 85 Q HN -0.107 nan 8.270 nan 0.000 0.531 86 P HA -0.081 nan 4.420 nan 0.000 0.264 86 P C -0.104 177.286 177.300 0.149 0.000 1.183 86 P CA 0.068 63.243 63.100 0.126 0.000 0.763 86 P CB 0.380 32.141 31.700 0.102 0.000 0.807 87 F N 3.509 123.505 119.950 0.076 0.000 2.216 87 F HA 0.018 4.545 4.527 0.000 0.000 0.300 87 F C 0.264 176.117 175.800 0.088 0.000 1.085 87 F CA 1.228 59.284 58.000 0.093 0.000 1.326 87 F CB 0.140 39.224 39.000 0.140 0.000 1.027 87 F HN 0.115 nan 8.300 nan 0.000 0.497 88 L N 0.599 121.851 121.223 0.049 0.000 2.356 88 L HA 0.324 4.664 4.340 0.000 0.000 0.277 88 L C 0.675 177.568 176.870 0.038 0.000 0.996 88 L CA 0.182 55.015 54.840 -0.011 0.000 0.822 88 L CB 1.586 43.736 42.059 0.151 0.000 1.256 88 L HN 0.248 nan 8.230 nan 0.000 0.413 89 T N 0.837 115.382 114.554 -0.016 0.000 3.409 89 T HA 0.414 4.764 4.350 0.000 0.000 0.188 89 T C 0.463 175.131 174.700 -0.055 0.000 0.929 89 T CA -0.180 61.917 62.100 -0.005 0.000 1.184 89 T CB 0.108 68.961 68.868 -0.026 0.000 1.570 89 T HN 0.086 nan 8.240 nan 0.000 0.367 90 I N 3.491 123.985 120.570 -0.127 0.000 2.312 90 I HA 0.424 4.594 4.170 0.000 0.000 0.291 90 I C -0.490 175.542 176.117 -0.142 0.000 1.031 90 I CA -0.917 60.252 61.300 -0.219 0.000 1.293 90 I CB 1.135 38.955 38.000 -0.301 0.000 1.403 90 I HN 0.237 nan 8.210 nan 0.000 0.484 91 V N 6.704 126.546 119.914 -0.120 0.000 2.320 91 V HA 0.168 4.288 4.120 0.000 0.000 0.265 91 V C 0.661 176.705 176.094 -0.083 0.000 1.048 91 V CA -0.497 61.705 62.300 -0.163 0.000 0.865 91 V CB 0.945 32.560 31.823 -0.347 0.000 1.043 91 V HN 0.858 nan 8.190 nan 0.000 0.474 92 T N 2.657 117.176 114.554 -0.058 0.000 2.806 92 T HA 0.674 5.024 4.350 0.000 0.000 0.290 92 T C -0.537 174.207 174.700 0.073 0.000 0.966 92 T CA -0.644 61.446 62.100 -0.018 0.000 1.060 92 T CB 1.506 70.362 68.868 -0.021 0.000 0.927 92 T HN 0.220 nan 8.240 nan 0.000 0.485 93 V N 4.078 124.061 119.914 0.114 0.000 2.409 93 V HA 0.497 4.617 4.120 0.000 0.000 0.290 93 V C 0.212 176.490 176.094 0.306 0.000 1.017 93 V CA -0.982 61.457 62.300 0.231 0.000 0.841 93 V CB 1.352 33.347 31.823 0.286 0.000 1.003 93 V HN 0.968 nan 8.190 nan 0.000 0.426 94 R N 5.050 125.696 120.500 0.244 0.000 2.368 94 R HA 0.764 5.104 4.340 0.000 0.000 0.302 94 R C -1.323 175.155 176.300 0.297 0.000 1.002 94 R CA -0.248 55.946 56.100 0.158 0.000 0.929 94 R CB 1.136 31.467 30.300 0.052 0.000 1.073 94 R HN 0.646 nan 8.270 nan 0.000 0.464 95 F N 0.006 119.986 119.950 0.050 0.000 2.713 95 F HA 0.333 4.860 4.527 0.000 0.000 0.311 95 F C -1.522 174.304 175.800 0.043 0.000 1.141 95 F CA -1.200 56.830 58.000 0.050 0.000 0.939 95 F CB 1.398 40.429 39.000 0.050 0.000 1.325 95 F HN 0.453 nan 8.300 nan 0.000 0.453 96 Q N 2.006 121.900 119.800 0.157 0.000 2.333 96 Q HA 0.660 5.000 4.340 0.000 0.000 0.267 96 Q C -1.952 174.108 176.000 0.100 0.000 1.012 96 Q CA -0.752 55.075 55.803 0.041 0.000 0.824 96 Q CB 1.881 30.632 28.738 0.021 0.000 1.290 96 Q HN 0.891 nan 8.270 nan 0.000 0.449 97 L N 4.160 125.400 121.223 0.028 0.000 2.264 97 L HA 0.457 4.797 4.340 0.000 0.000 0.287 97 L C 0.553 177.428 176.870 0.008 0.000 1.039 97 L CA -0.436 54.322 54.840 -0.138 0.000 0.829 97 L CB 1.050 42.966 42.059 -0.239 0.000 1.211 97 L HN 0.910 nan 8.230 nan 0.000 0.427 98 A N 2.813 125.709 122.820 0.127 0.000 1.838 98 A HA -0.073 4.247 4.320 0.000 0.000 0.215 98 A C 0.840 178.522 177.584 0.163 0.000 1.273 98 A CA 0.533 52.654 52.037 0.140 0.000 0.602 98 A CB -0.151 18.941 19.000 0.154 0.000 0.934 98 A HN 0.676 nan 8.150 nan 0.000 0.461 99 D N 0.166 120.715 120.400 0.247 0.000 2.401 99 D HA 0.189 4.829 4.640 0.000 0.000 0.254 99 D C -1.955 174.482 176.300 0.227 0.000 1.192 99 D CA -1.535 52.579 54.000 0.190 0.000 0.885 99 D CB 1.187 42.075 40.800 0.147 0.000 1.147 99 D HN 0.014 nan 8.370 nan 0.000 0.478 100 P HA 0.069 nan 4.420 nan 0.000 0.235 100 P C 0.116 177.464 177.300 0.081 0.000 1.177 100 P CA 0.442 63.605 63.100 0.105 0.000 0.785 100 P CB 0.473 32.211 31.700 0.064 0.000 0.885 101 D N -0.956 119.475 120.400 0.052 0.000 2.369 101 D HA 0.188 4.828 4.640 0.000 0.000 0.211 101 D C 0.914 177.149 176.300 -0.108 0.000 1.077 101 D CA 0.056 54.042 54.000 -0.024 0.000 0.842 101 D CB 0.333 41.121 40.800 -0.020 0.000 0.947 101 D HN 0.087 nan 8.370 nan 0.000 0.509 102 A N 0.608 123.411 122.820 -0.027 0.000 2.259 102 A HA 0.314 4.634 4.320 0.000 0.000 0.278 102 A C -0.058 177.368 177.584 -0.264 0.000 1.107 102 A CA -0.267 51.665 52.037 -0.176 0.000 0.828 102 A CB 0.489 19.328 19.000 -0.268 0.000 1.111 102 A HN 0.115 nan 8.150 nan 0.000 0.498 103 H N -0.249 118.719 119.070 -0.171 0.000 2.511 103 H HA 0.395 4.951 4.556 0.000 0.000 0.328 103 H C -1.679 173.541 175.328 -0.179 0.000 1.044 103 H CA 0.199 56.213 56.048 -0.056 0.000 1.212 103 H CB 0.862 30.601 29.762 -0.039 0.000 1.428 103 H HN 0.544 nan 8.280 nan 0.000 0.483 104 Y N 2.287 122.662 120.300 0.125 0.000 2.345 104 Y HA 0.137 4.687 4.550 0.000 0.000 0.331 104 Y C 0.531 176.452 175.900 0.035 0.000 0.959 104 Y CA -0.551 57.585 58.100 0.060 0.000 1.204 104 Y CB 0.822 39.291 38.460 0.016 0.000 1.135 104 Y HN 0.577 nan 8.280 nan 0.000 0.477 105 H N 5.182 124.284 119.070 0.053 0.000 2.541 105 H HA 0.479 5.035 4.556 0.000 0.000 0.316 105 H C -1.159 174.106 175.328 -0.104 0.000 1.043 105 H CA -0.545 55.491 56.048 -0.021 0.000 1.232 105 H CB 0.774 30.509 29.762 -0.044 0.000 1.406 105 H HN 0.718 nan 8.280 nan 0.000 0.469 106 I N 8.788 129.044 120.570 -0.524 0.000 2.388 106 I HA 0.210 4.380 4.170 0.000 0.000 0.281 106 I C -2.391 173.417 176.117 -0.514 0.000 1.046 106 I CA -1.939 59.079 61.300 -0.470 0.000 1.187 106 I CB 1.579 39.324 38.000 -0.424 0.000 1.351 106 I HN 0.382 nan 8.210 nan 0.000 0.472 107 P HA 0.208 nan 4.420 nan 0.000 0.275 107 P C -0.901 176.246 177.300 -0.256 0.000 1.227 107 P CA -0.243 62.650 63.100 -0.346 0.000 0.781 107 P CB 0.958 32.422 31.700 -0.393 0.000 0.906 108 L N 3.881 125.012 121.223 -0.153 0.000 2.406 108 L HA 0.397 4.737 4.340 0.000 0.000 0.272 108 L C -1.211 175.613 176.870 -0.077 0.000 0.980 108 L CA -0.741 53.986 54.840 -0.188 0.000 0.831 108 L CB 1.027 42.748 42.059 -0.563 0.000 1.253 108 L HN 0.192 nan 8.230 nan 0.000 0.406 109 L N 6.201 127.453 121.223 0.049 0.000 2.272 109 L HA 0.320 4.660 4.340 0.000 0.000 0.284 109 L C -0.362 176.565 176.870 0.095 0.000 1.045 109 L CA -0.462 54.431 54.840 0.088 0.000 0.842 109 L CB 1.419 43.562 42.059 0.141 0.000 1.224 109 L HN 0.457 nan 8.230 nan 0.000 0.430 110 L N 3.786 125.034 121.223 0.042 0.000 2.309 110 L HA 0.669 5.009 4.340 0.000 0.000 0.282 110 L C -0.079 176.962 176.870 0.284 0.000 1.036 110 L CA 0.336 55.242 54.840 0.111 0.000 0.806 110 L CB 1.870 43.873 42.059 -0.095 0.000 1.220 110 L HN 0.575 nan 8.230 nan 0.000 0.429 111 S N 3.939 119.817 115.700 0.296 0.000 2.550 111 S HA 0.638 5.108 4.470 0.000 0.000 0.270 111 S C -2.475 172.010 174.600 -0.191 0.000 1.145 111 S CA -0.961 57.272 58.200 0.055 0.000 0.852 111 S CB 1.868 65.098 63.200 0.050 0.000 1.119 111 S HN 0.515 nan 8.310 nan 0.000 0.465 112 P HA 0.061 nan 4.420 nan 0.000 0.223 112 P C 0.081 176.961 177.300 -0.699 0.000 1.144 112 P CA 1.076 63.590 63.100 -0.977 0.000 0.783 112 P CB -0.096 30.654 31.700 -1.583 0.000 0.771 113 F N -2.218 117.755 119.950 0.038 0.000 2.706 113 F HA 0.541 5.068 4.527 0.000 0.000 0.313 113 F C 1.315 177.153 175.800 0.064 0.000 1.096 113 F CA -0.113 57.887 58.000 0.000 0.000 1.219 113 F CB 0.295 39.211 39.000 -0.139 0.000 1.051 113 F HN -0.175 nan 8.300 nan 0.000 0.568 114 G N -0.287 108.681 108.800 0.281 0.000 2.313 114 G HA2 0.437 4.397 3.960 0.000 0.000 0.296 114 G HA3 0.437 4.397 3.960 0.000 0.000 0.296 114 G C -2.153 172.908 174.900 0.268 0.000 1.356 114 G CA -0.634 44.595 45.100 0.215 0.000 0.833 114 G HN 0.087 nan 8.290 nan 0.000 0.552 115 Y N -2.528 117.844 120.300 0.120 0.000 2.725 115 Y HA 0.857 5.407 4.550 0.000 0.000 0.333 115 Y C -0.870 175.077 175.900 0.078 0.000 1.242 115 Y CA -1.270 56.879 58.100 0.082 0.000 1.059 115 Y CB 1.700 40.193 38.460 0.055 0.000 1.306 115 Y HN 0.698 nan 8.280 nan 0.000 0.454 116 Q N 2.055 122.027 119.800 0.287 0.000 2.274 116 Q HA 0.687 5.027 4.340 0.000 0.000 0.268 116 Q C -1.959 174.224 176.000 0.304 0.000 1.015 116 Q CA -0.944 54.996 55.803 0.229 0.000 0.775 116 Q CB 2.681 31.521 28.738 0.169 0.000 1.256 116 Q HN 0.853 nan 8.270 nan 0.000 0.442 117 V N 0.989 121.101 119.914 0.330 0.000 2.914 117 V HA 0.902 5.022 4.120 0.000 0.000 0.314 117 V C -1.207 175.100 176.094 0.354 0.000 1.084 117 V CA -0.689 61.759 62.300 0.247 0.000 0.963 117 V CB 1.425 33.356 31.823 0.181 0.000 1.025 117 V HN 0.820 nan 8.190 nan 0.000 0.432 118 Y N -0.242 120.070 120.300 0.021 0.000 2.765 118 Y HA 0.644 5.194 4.550 0.000 0.000 0.350 118 Y C -0.919 174.984 175.900 0.005 0.000 1.196 118 Y CA -1.435 56.679 58.100 0.023 0.000 1.119 118 Y CB 1.313 39.794 38.460 0.034 0.000 1.368 118 Y HN 0.882 nan 8.280 nan 0.000 0.463 119 R N 1.650 122.202 120.500 0.088 0.000 2.234 119 R HA 0.611 4.951 4.340 0.000 0.000 0.324 119 R C 0.162 176.510 176.300 0.081 0.000 1.054 119 R CA -0.096 56.014 56.100 0.016 0.000 0.912 119 R CB 0.607 30.971 30.300 0.108 0.000 1.030 119 R HN 1.086 nan 8.270 nan 0.000 0.455 120 G N 1.962 110.749 108.800 -0.023 0.000 2.507 120 G HA2 0.216 4.176 3.960 0.000 0.000 0.271 120 G HA3 0.216 4.176 3.960 0.000 0.000 0.271 120 G C -0.319 174.632 174.900 0.084 0.000 1.189 120 G CA -0.509 44.644 45.100 0.088 0.000 0.859 120 G HN 0.737 nan 8.290 nan 0.000 0.542 121 S N 0.000 115.750 115.700 0.083 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.221 58.200 0.036 0.000 1.107 121 S CB 0.000 63.224 63.200 0.040 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517