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 1zma_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXEQFLDN IKDLEVTTVV RAQEALDKKE TATFFIGRKT CPYCRKFAGT DATA SEQUENCE LSGVVAETKA HIYFINSEEP SQLNDLQAFR SRYGIPTVPG FVHITDGQIN DATA SEQUENCE VRCDSSXSAQ EIKDFAGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.604 174.600 0.006 0.000 1.055 -2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 -2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 -1 N N 1.131 119.834 118.700 0.006 0.000 2.094 -1 N HA -0.039 4.702 4.740 0.002 0.000 0.191 -1 N C 1.266 176.788 175.510 0.019 0.000 1.023 -1 N CA 1.824 54.880 53.050 0.011 0.000 0.857 -1 N CB -1.301 37.189 38.487 0.006 0.000 1.013 -1 N HN 0.963 nan 8.380 nan 0.000 0.426 3 Q N 0.888 120.729 119.800 0.069 0.000 2.124 3 Q HA -0.003 4.338 4.340 0.002 0.000 0.202 3 Q C 1.914 177.958 176.000 0.072 0.000 0.977 3 Q CA 1.679 57.512 55.803 0.050 0.000 0.850 3 Q CB -0.473 28.288 28.738 0.039 0.000 0.901 3 Q HN 0.260 nan 8.270 nan 0.000 0.429 4 F N -0.032 119.903 119.950 -0.025 0.000 2.095 4 F HA -0.193 4.337 4.527 0.006 0.000 0.298 4 F C 1.526 177.291 175.800 -0.059 0.000 1.104 4 F CA 1.511 59.494 58.000 -0.029 0.000 1.232 4 F CB -0.156 38.840 39.000 -0.006 0.000 0.987 4 F HN 0.115 nan 8.300 nan 0.000 0.475 5 L N -0.054 121.228 121.223 0.098 0.000 2.083 5 L HA -0.230 4.111 4.340 0.002 0.000 0.209 5 L C 2.105 178.902 176.870 -0.122 0.000 1.083 5 L CA 1.418 56.239 54.840 -0.032 0.000 0.752 5 L CB -0.853 41.245 42.059 0.066 0.000 0.899 5 L HN 0.173 nan 8.230 nan 0.000 0.433 6 D N -0.171 120.182 120.400 -0.080 0.000 2.149 6 D HA -0.134 4.507 4.640 0.002 0.000 0.201 6 D C 1.867 178.084 176.300 -0.138 0.000 0.972 6 D CA 0.899 54.847 54.000 -0.086 0.000 0.835 6 D CB -0.239 40.532 40.800 -0.049 0.000 0.966 6 D HN 0.294 nan 8.370 nan 0.000 0.476 7 N N 1.135 119.724 118.700 -0.185 0.000 2.223 7 N HA -0.095 4.646 4.740 0.002 0.000 0.185 7 N C 1.927 177.262 175.510 -0.292 0.000 1.016 7 N CA 0.502 53.417 53.050 -0.225 0.000 0.863 7 N CB -0.143 38.206 38.487 -0.229 0.000 0.983 7 N HN 0.443 nan 8.380 nan 0.000 0.429 8 I N -1.047 119.269 120.570 -0.423 0.000 3.861 8 I HA 0.139 4.310 4.170 0.002 0.000 0.329 8 I C 1.569 177.544 176.117 -0.236 0.000 1.321 8 I CA -0.095 60.960 61.300 -0.408 0.000 1.126 8 I CB -0.025 37.515 38.000 -0.767 0.000 1.018 8 I HN -0.053 nan 8.210 nan 0.000 0.407 9 K N 0.304 120.602 120.400 -0.170 0.000 2.209 9 K HA -0.114 4.207 4.320 0.002 0.000 0.204 9 K C 0.472 177.037 176.600 -0.059 0.000 1.048 9 K CA 1.521 57.750 56.287 -0.096 0.000 0.940 9 K CB -0.238 32.218 32.500 -0.073 0.000 0.729 9 K HN 0.313 nan 8.250 nan 0.000 0.451 10 D N 0.924 121.287 120.400 -0.062 0.000 2.363 10 D HA 0.164 4.805 4.640 0.002 0.000 0.214 10 D C 0.264 176.557 176.300 -0.012 0.000 1.093 10 D CA 0.042 54.023 54.000 -0.031 0.000 0.837 10 D CB 0.231 41.011 40.800 -0.035 0.000 0.948 10 D HN 0.183 nan 8.370 nan 0.000 0.507 11 L N 0.937 122.151 121.223 -0.015 0.000 2.418 11 L HA 0.256 4.597 4.340 0.002 0.000 0.265 11 L C 0.753 177.657 176.870 0.057 0.000 1.143 11 L CA -0.413 54.442 54.840 0.024 0.000 0.809 11 L CB 0.930 43.046 42.059 0.096 0.000 1.124 11 L HN -0.158 nan 8.230 nan 0.000 0.456 12 E N 1.520 121.734 120.200 0.023 0.000 2.115 12 E HA 0.276 4.627 4.350 0.002 0.000 0.282 12 E C -1.032 175.724 176.600 0.260 0.000 0.987 12 E CA -0.699 55.763 56.400 0.103 0.000 0.797 12 E CB 1.343 31.067 29.700 0.040 0.000 1.086 12 E HN 0.321 nan 8.360 nan 0.000 0.397 13 V N 4.602 124.672 119.914 0.259 0.000 2.585 13 V HA 0.162 4.283 4.120 0.002 0.000 0.296 13 V C 0.604 176.837 176.094 0.230 0.000 1.035 13 V CA 0.468 62.935 62.300 0.279 0.000 1.084 13 V CB 0.945 32.914 31.823 0.244 0.000 0.953 13 V HN 0.833 nan 8.190 nan 0.000 0.483 14 T N 2.862 117.519 114.554 0.173 0.000 2.645 14 T HA 0.650 5.001 4.350 0.002 0.000 0.300 14 T C -0.383 174.299 174.700 -0.031 0.000 1.210 14 T CA 0.245 62.402 62.100 0.096 0.000 1.034 14 T CB 2.050 70.996 68.868 0.129 0.000 1.537 14 T HN 0.922 nan 8.240 nan 0.000 0.492 15 T N -1.035 113.462 114.554 -0.094 0.000 2.926 15 T HA 0.523 4.874 4.350 0.002 0.000 0.289 15 T C 1.626 176.128 174.700 -0.330 0.000 1.054 15 T CA 0.028 62.019 62.100 -0.183 0.000 1.015 15 T CB 0.885 69.674 68.868 -0.131 0.000 1.167 15 T HN 0.863 nan 8.240 nan 0.000 0.526 16 V N -0.042 119.608 119.914 -0.440 0.000 2.594 16 V HA -0.062 4.059 4.120 0.002 0.000 0.253 16 V C 2.277 178.063 176.094 -0.514 0.000 1.069 16 V CA 1.328 63.164 62.300 -0.773 0.000 1.082 16 V CB -1.515 29.774 31.823 -0.891 0.000 0.680 16 V HN 0.695 nan 8.190 nan 0.000 0.469 17 V N 0.766 120.520 119.914 -0.266 0.000 2.407 17 V HA -0.224 3.897 4.120 0.002 0.000 0.248 17 V C 2.857 178.853 176.094 -0.164 0.000 1.055 17 V CA 2.509 64.721 62.300 -0.146 0.000 1.049 17 V CB -0.963 30.810 31.823 -0.084 0.000 0.662 17 V HN 0.610 nan 8.190 nan 0.000 0.455 18 R N 0.920 121.299 120.500 -0.203 0.000 2.120 18 R HA -0.066 4.275 4.340 0.002 0.000 0.234 18 R C 2.110 178.260 176.300 -0.250 0.000 1.123 18 R CA 1.753 57.747 56.100 -0.176 0.000 0.975 18 R CB -0.829 29.378 30.300 -0.155 0.000 0.866 18 R HN 0.462 nan 8.270 nan 0.000 0.446 19 A N -0.171 122.304 122.820 -0.576 0.000 1.898 19 A HA -0.174 4.146 4.320 0.002 0.000 0.216 19 A C 2.085 179.485 177.584 -0.307 0.000 1.181 19 A CA 1.495 53.025 52.037 -0.846 0.000 0.620 19 A CB -0.590 17.549 19.000 -1.436 0.000 0.819 19 A HN 0.416 nan 8.150 nan 0.000 0.442 20 Q N 0.137 119.849 119.800 -0.147 0.000 2.124 20 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 20 Q C 1.922 177.907 176.000 -0.026 0.000 0.977 20 Q CA 2.161 57.967 55.803 0.004 0.000 0.850 20 Q CB -0.349 28.444 28.738 0.092 0.000 0.901 20 Q HN 0.778 nan 8.270 nan 0.000 0.429 21 E N -0.946 119.225 120.200 -0.049 0.000 2.077 21 E HA -0.224 4.127 4.350 0.002 0.000 0.193 21 E C 1.728 178.319 176.600 -0.014 0.000 0.989 21 E CA 1.112 57.497 56.400 -0.024 0.000 0.800 21 E CB -0.239 29.445 29.700 -0.026 0.000 0.746 21 E HN 0.443 nan 8.360 nan 0.000 0.452 22 A N 0.995 123.806 122.820 -0.015 0.000 1.902 22 A HA -0.173 4.148 4.320 0.002 0.000 0.217 22 A C 2.126 179.701 177.584 -0.015 0.000 1.181 22 A CA 1.248 53.293 52.037 0.015 0.000 0.623 22 A CB -0.621 18.436 19.000 0.095 0.000 0.818 22 A HN 0.373 nan 8.150 nan 0.000 0.443 23 L N 0.004 121.201 121.223 -0.043 0.000 2.056 23 L HA -0.138 4.203 4.340 0.002 0.000 0.207 23 L C 1.596 178.453 176.870 -0.022 0.000 1.078 23 L CA 2.288 57.097 54.840 -0.052 0.000 0.749 23 L CB -0.591 41.419 42.059 -0.082 0.000 0.901 23 L HN 0.339 nan 8.230 nan 0.000 0.433 24 D N -0.589 119.806 120.400 -0.009 0.000 2.149 24 D HA -0.126 4.515 4.640 0.002 0.000 0.201 24 D C 1.873 178.173 176.300 -0.000 0.000 0.972 24 D CA 1.047 55.048 54.000 0.001 0.000 0.835 24 D CB 0.028 40.833 40.800 0.007 0.000 0.966 24 D HN 0.359 nan 8.370 nan 0.000 0.476 25 K N 0.455 120.855 120.400 0.000 0.000 2.444 25 K HA 0.080 4.401 4.320 0.002 0.000 0.193 25 K C 0.043 176.644 176.600 0.002 0.000 1.024 25 K CA -0.035 56.255 56.287 0.004 0.000 1.077 25 K CB 0.468 32.974 32.500 0.010 0.000 0.833 25 K HN -0.007 nan 8.250 nan 0.000 0.517 26 K N 1.411 121.808 120.400 -0.006 0.000 3.071 26 K HA -0.196 4.125 4.320 0.002 0.000 0.265 26 K C -1.014 175.582 176.600 -0.006 0.000 1.060 26 K CA 0.769 57.049 56.287 -0.011 0.000 0.767 26 K CB -1.544 30.952 32.500 -0.007 0.000 1.241 26 K HN 0.391 nan 8.250 nan 0.000 0.486 27 E N 0.177 120.377 120.200 0.000 0.000 2.314 27 E HA 0.221 4.572 4.350 0.002 0.000 0.262 27 E C 0.027 176.620 176.600 -0.011 0.000 1.093 27 E CA -0.438 55.969 56.400 0.012 0.000 0.908 27 E CB 0.843 30.566 29.700 0.038 0.000 1.091 27 E HN 0.001 nan 8.360 nan 0.000 0.425 28 T N 1.106 115.658 114.554 -0.004 0.000 2.767 28 T HA 0.611 4.962 4.350 0.002 0.000 0.288 28 T C -0.753 173.946 174.700 -0.001 0.000 0.963 28 T CA -0.486 61.587 62.100 -0.045 0.000 1.019 28 T CB 0.921 69.789 68.868 -0.000 0.000 0.923 28 T HN 0.522 nan 8.240 nan 0.000 0.468 29 A N 2.877 125.665 122.820 -0.054 0.000 2.589 29 A HA 0.764 5.085 4.320 0.002 0.000 0.296 29 A C -0.549 176.981 177.584 -0.091 0.000 1.062 29 A CA -0.877 51.141 52.037 -0.032 0.000 0.686 29 A CB 1.600 20.608 19.000 0.013 0.000 1.282 29 A HN 0.622 nan 8.150 nan 0.000 0.404 30 T N 1.197 115.619 114.554 -0.220 0.000 2.861 30 T HA 0.716 5.067 4.350 0.002 0.000 0.287 30 T C -1.241 173.264 174.700 -0.325 0.000 1.003 30 T CA -0.011 62.029 62.100 -0.100 0.000 0.977 30 T CB 0.560 69.441 68.868 0.021 0.000 0.996 30 T HN 0.390 nan 8.240 nan 0.000 0.448 31 F N 2.287 122.293 119.950 0.094 0.000 2.547 31 F HA 0.574 5.102 4.527 0.002 0.000 0.316 31 F C -0.582 175.465 175.800 0.413 0.000 1.121 31 F CA -1.305 56.831 58.000 0.226 0.000 0.911 31 F CB 1.530 40.576 39.000 0.077 0.000 1.179 31 F HN 0.493 nan 8.300 nan 0.000 0.443 32 F N 5.503 125.806 119.950 0.588 0.000 2.391 32 F HA 0.645 5.173 4.527 0.002 0.000 0.359 32 F C -0.858 175.217 175.800 0.458 0.000 1.122 32 F CA -1.832 56.575 58.000 0.678 0.000 1.120 32 F CB 0.317 39.780 39.000 0.771 0.000 1.142 32 F HN 0.296 nan 8.300 nan 0.000 0.483 33 I N 6.423 127.155 120.570 0.269 0.000 2.321 33 I HA 0.714 4.885 4.170 0.002 0.000 0.291 33 I C 0.444 176.488 176.117 -0.121 0.000 0.998 33 I CA -0.297 60.953 61.300 -0.083 0.000 1.227 33 I CB 1.023 39.046 38.000 0.038 0.000 1.368 33 I HN 0.813 nan 8.210 nan 0.000 0.466 34 G N 5.755 114.391 108.800 -0.272 0.000 2.340 34 G HA2 0.493 4.454 3.960 0.002 0.000 0.299 34 G HA3 0.493 4.454 3.960 0.002 0.000 0.299 34 G C -1.810 173.129 174.900 0.066 0.000 1.291 34 G CA -0.999 44.094 45.100 -0.011 0.000 0.841 34 G HN 0.665 nan 8.290 nan 0.000 0.500 35 R N -0.328 120.227 120.500 0.092 0.000 2.621 35 R HA 0.590 4.931 4.340 0.002 0.000 0.284 35 R C 0.643 176.742 176.300 -0.336 0.000 0.998 35 R CA -0.770 55.324 56.100 -0.011 0.000 0.895 35 R CB 2.443 32.728 30.300 -0.023 0.000 1.195 35 R HN 0.619 nan 8.270 nan 0.000 0.450 36 K N 1.093 121.152 120.400 -0.567 0.000 2.152 36 K HA -0.133 4.188 4.320 0.002 0.000 0.206 36 K C 1.032 177.310 176.600 -0.536 0.000 1.048 36 K CA 2.247 57.882 56.287 -1.086 0.000 0.933 36 K CB -0.054 32.170 32.500 -0.461 0.000 0.721 36 K HN 0.807 nan 8.250 nan 0.000 0.447 37 T N -1.725 112.666 114.554 -0.272 0.000 3.118 37 T HA 0.001 4.352 4.350 0.002 0.000 0.260 37 T C 0.907 175.529 174.700 -0.129 0.000 1.139 37 T CA -0.001 62.007 62.100 -0.153 0.000 1.085 37 T CB -0.648 68.168 68.868 -0.085 0.000 0.934 37 T HN 0.254 nan 8.240 nan 0.000 0.518 38 C N 4.177 123.393 119.300 -0.139 0.000 2.273 38 C HA 0.525 4.986 4.460 0.002 0.000 0.328 38 C C -1.018 173.893 174.990 -0.132 0.000 1.275 38 C CA -2.402 56.567 59.018 -0.083 0.000 1.704 38 C CB 1.379 29.128 27.740 0.015 0.000 2.326 38 C HN 0.216 nan 8.230 nan 0.000 0.517 39 P HA -0.137 nan 4.420 nan 0.000 0.219 39 P C 0.657 177.752 177.300 -0.342 0.000 1.146 39 P CA 1.724 64.617 63.100 -0.345 0.000 0.808 39 P CB 0.019 31.399 31.700 -0.534 0.000 0.779 40 Y N -0.464 119.876 120.300 0.067 0.000 2.286 40 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 40 Y C 2.903 178.901 175.900 0.163 0.000 1.124 40 Y CA 0.273 58.427 58.100 0.091 0.000 1.178 40 Y CB -1.742 36.755 38.460 0.062 0.000 1.010 40 Y HN 0.018 nan 8.280 nan 0.000 0.536 41 C N 0.141 119.613 119.300 0.286 0.000 2.425 41 C HA -0.174 4.287 4.460 0.002 0.000 0.277 41 C C 2.724 178.003 174.990 0.481 0.000 1.280 41 C CA 0.952 60.233 59.018 0.438 0.000 1.744 41 C CB -0.969 26.996 27.740 0.375 0.000 1.989 41 C HN 0.494 nan 8.230 nan 0.000 0.491 42 R N 0.895 121.555 120.500 0.267 0.000 2.092 42 R HA -0.136 4.205 4.340 0.002 0.000 0.231 42 R C 2.196 178.623 176.300 0.210 0.000 1.119 42 R CA 1.391 57.679 56.100 0.313 0.000 0.970 42 R CB -0.325 30.054 30.300 0.133 0.000 0.864 42 R HN 0.414 nan 8.270 nan 0.000 0.440 43 K N 0.836 121.325 120.400 0.149 0.000 2.026 43 K HA -0.171 4.150 4.320 0.002 0.000 0.208 43 K C 1.729 178.373 176.600 0.072 0.000 1.048 43 K CA 1.448 57.797 56.287 0.103 0.000 0.929 43 K CB -0.515 32.067 32.500 0.136 0.000 0.713 43 K HN 0.039 nan 8.250 nan 0.000 0.439 44 F N 0.735 120.672 119.950 -0.022 0.000 2.134 44 F HA -0.105 4.423 4.527 0.002 0.000 0.299 44 F C 1.898 177.516 175.800 -0.303 0.000 1.097 44 F CA 1.670 59.560 58.000 -0.184 0.000 1.264 44 F CB -0.649 38.217 39.000 -0.223 0.000 1.001 44 F HN 0.119 nan 8.300 nan 0.000 0.479 45 A N 0.197 122.931 122.820 -0.144 0.000 1.972 45 A HA -0.047 4.274 4.320 0.002 0.000 0.219 45 A C 2.488 179.904 177.584 -0.279 0.000 1.169 45 A CA 1.584 53.470 52.037 -0.252 0.000 0.635 45 A CB -1.795 17.223 19.000 0.030 0.000 0.810 45 A HN 0.514 nan 8.150 nan 0.000 0.446 46 G N -0.850 107.848 108.800 -0.170 0.000 2.421 46 G HA2 -0.179 3.782 3.960 0.002 0.000 0.216 46 G HA3 -0.179 3.782 3.960 0.002 0.000 0.216 46 G C 1.588 176.347 174.900 -0.236 0.000 1.171 46 G CA 1.680 46.683 45.100 -0.161 0.000 0.775 46 G HN 0.437 nan 8.290 nan 0.000 0.543 47 T N 1.131 115.494 114.554 -0.318 0.000 2.708 47 T HA -0.118 4.233 4.350 0.002 0.000 0.266 47 T C 2.247 176.684 174.700 -0.438 0.000 1.037 47 T CA 1.187 63.073 62.100 -0.357 0.000 1.146 47 T CB -0.258 68.367 68.868 -0.405 0.000 0.865 47 T HN 0.123 nan 8.240 nan 0.000 0.435 48 L N 2.088 122.915 121.223 -0.661 0.000 2.083 48 L HA -0.079 4.262 4.340 0.002 0.000 0.209 48 L C 2.610 179.285 176.870 -0.326 0.000 1.083 48 L CA 2.070 56.552 54.840 -0.597 0.000 0.752 48 L CB -0.965 40.600 42.059 -0.823 0.000 0.899 48 L HN 0.362 nan 8.230 nan 0.000 0.433 49 S N -1.157 114.371 115.700 -0.287 0.000 2.382 49 S HA -0.107 4.364 4.470 0.002 0.000 0.228 49 S C 2.098 176.608 174.600 -0.150 0.000 1.027 49 S CA 0.930 59.015 58.200 -0.193 0.000 0.991 49 S CB -1.513 61.577 63.200 -0.182 0.000 0.823 49 S HN 0.493 nan 8.310 nan 0.000 0.469 50 G N 1.185 109.890 108.800 -0.159 0.000 2.402 50 G HA2 -0.061 3.900 3.960 0.002 0.000 0.216 50 G HA3 -0.061 3.900 3.960 0.002 0.000 0.216 50 G C 1.448 176.284 174.900 -0.107 0.000 1.162 50 G CA 0.817 45.845 45.100 -0.120 0.000 0.777 50 G HN 0.470 nan 8.290 nan 0.000 0.539 51 V N 0.643 120.478 119.914 -0.132 0.000 2.287 51 V HA -0.187 3.934 4.120 0.002 0.000 0.248 51 V C 3.038 179.093 176.094 -0.065 0.000 1.053 51 V CA 1.581 63.822 62.300 -0.097 0.000 1.027 51 V CB -0.428 31.325 31.823 -0.117 0.000 0.646 51 V HN 0.243 nan 8.190 nan 0.000 0.447 52 V N 0.182 120.051 119.914 -0.075 0.000 2.343 52 V HA -0.247 3.874 4.120 0.002 0.000 0.247 52 V C 2.681 178.749 176.094 -0.043 0.000 1.051 52 V CA 1.992 64.265 62.300 -0.046 0.000 1.036 52 V CB -1.097 30.697 31.823 -0.049 0.000 0.654 52 V HN 0.566 nan 8.190 nan 0.000 0.451 53 A N -0.418 122.368 122.820 -0.056 0.000 1.902 53 A HA -0.270 4.051 4.320 0.002 0.000 0.217 53 A C 2.313 179.874 177.584 -0.038 0.000 1.181 53 A CA 1.974 53.983 52.037 -0.048 0.000 0.623 53 A CB -0.487 18.480 19.000 -0.055 0.000 0.818 53 A HN 0.635 nan 8.150 nan 0.000 0.443 54 E N -0.349 119.826 120.200 -0.041 0.000 2.072 54 E HA -0.175 4.176 4.350 0.002 0.000 0.191 54 E C 1.933 178.519 176.600 -0.023 0.000 0.985 54 E CA 1.859 58.240 56.400 -0.032 0.000 0.801 54 E CB -0.105 29.573 29.700 -0.036 0.000 0.750 54 E HN 0.706 nan 8.360 nan 0.000 0.452 55 T N -2.133 112.409 114.554 -0.020 0.000 3.037 55 T HA 0.109 4.460 4.350 0.002 0.000 0.251 55 T C 0.608 175.304 174.700 -0.007 0.000 1.079 55 T CA 0.020 62.115 62.100 -0.009 0.000 1.067 55 T CB 0.281 69.148 68.868 -0.001 0.000 0.948 55 T HN -0.003 nan 8.240 nan 0.000 0.496 56 K N 0.843 121.236 120.400 -0.011 0.000 3.069 56 K HA -0.110 4.211 4.320 0.002 0.000 0.267 56 K C 0.405 177.008 176.600 0.003 0.000 1.082 56 K CA 0.760 57.041 56.287 -0.009 0.000 0.782 56 K CB -2.808 29.684 32.500 -0.013 0.000 1.230 56 K HN 0.813 nan 8.250 nan 0.000 0.488 57 A N 0.779 123.607 122.820 0.013 0.000 2.366 57 A HA 0.232 4.553 4.320 0.002 0.000 0.249 57 A C 0.127 177.744 177.584 0.057 0.000 1.084 57 A CA -0.136 51.922 52.037 0.035 0.000 0.794 57 A CB 0.192 19.215 19.000 0.037 0.000 1.034 57 A HN 0.399 nan 8.150 nan 0.000 0.491 58 H N 1.984 121.007 119.070 -0.078 0.000 2.597 58 H HA 0.494 5.051 4.556 0.002 0.000 0.303 58 H C -1.293 173.912 175.328 -0.207 0.000 1.057 58 H CA -0.598 55.352 56.048 -0.164 0.000 1.261 58 H CB 0.301 29.950 29.762 -0.189 0.000 1.397 58 H HN 0.378 nan 8.280 nan 0.000 0.461 59 I N 5.860 126.193 120.570 -0.394 0.000 2.545 59 I HA 0.148 4.319 4.170 0.002 0.000 0.292 59 I C -0.715 175.151 176.117 -0.419 0.000 1.040 59 I CA -0.747 60.368 61.300 -0.308 0.000 1.068 59 I CB 1.436 39.461 38.000 0.041 0.000 1.251 59 I HN 0.584 nan 8.210 nan 0.000 0.424 60 Y N 4.518 124.648 120.300 -0.284 0.000 2.335 60 Y HA 0.411 4.961 4.550 0.001 0.000 0.323 60 Y C -0.147 175.876 175.900 0.206 0.000 1.224 60 Y CA -0.265 57.753 58.100 -0.137 0.000 1.241 60 Y CB 1.293 39.520 38.460 -0.388 0.000 1.235 60 Y HN 0.392 nan 8.280 nan 0.000 0.492 61 F N 3.421 123.520 119.950 0.249 0.000 2.507 61 F HA 0.641 5.168 4.527 0.000 0.000 0.325 61 F C -1.282 174.600 175.800 0.136 0.000 1.116 61 F CA -1.673 56.433 58.000 0.176 0.000 0.930 61 F CB 0.660 39.723 39.000 0.105 0.000 1.146 61 F HN 0.279 nan 8.300 nan 0.000 0.447 62 I N 5.500 125.639 120.570 -0.718 0.000 2.382 62 I HA 0.207 4.378 4.170 0.002 0.000 0.286 62 I C -0.541 174.879 176.117 -1.162 0.000 1.002 62 I CA -0.947 59.928 61.300 -0.708 0.000 1.135 62 I CB 1.434 39.216 38.000 -0.362 0.000 1.288 62 I HN 0.508 nan 8.210 nan 0.000 0.448 63 N N 4.079 122.213 118.700 -0.943 0.000 2.405 63 N HA -0.009 4.732 4.740 0.002 0.000 0.260 63 N C 1.076 176.421 175.510 -0.276 0.000 1.152 63 N CA 0.088 52.811 53.050 -0.544 0.000 0.948 63 N CB 0.942 39.344 38.487 -0.141 0.000 1.111 63 N HN 0.623 nan 8.380 nan 0.000 0.485 64 S N 2.164 117.742 115.700 -0.204 0.000 2.603 64 S HA -0.106 4.365 4.470 0.002 0.000 0.229 64 S C 0.594 175.160 174.600 -0.057 0.000 0.972 64 S CA 0.642 58.776 58.200 -0.110 0.000 0.935 64 S CB -0.412 62.752 63.200 -0.061 0.000 0.769 64 S HN 0.804 nan 8.310 nan 0.000 0.536 65 E N 0.243 120.416 120.200 -0.044 0.000 2.995 65 E HA 0.312 4.663 4.350 0.002 0.000 0.203 65 E C -0.536 176.054 176.600 -0.016 0.000 0.980 65 E CA -0.600 55.787 56.400 -0.022 0.000 1.172 65 E CB -0.066 29.628 29.700 -0.010 0.000 1.088 65 E HN 0.281 nan 8.360 nan 0.000 0.463 66 E N 2.517 122.698 120.200 -0.031 0.000 2.406 66 E HA 0.055 4.406 4.350 0.002 0.000 0.258 66 E C -1.699 174.892 176.600 -0.016 0.000 1.043 66 E CA -2.040 54.349 56.400 -0.018 0.000 0.929 66 E CB 1.017 30.696 29.700 -0.035 0.000 0.969 66 E HN 0.014 nan 8.360 nan 0.000 0.462 67 P HA -0.250 nan 4.420 nan 0.000 0.216 67 P C 0.975 178.270 177.300 -0.007 0.000 1.157 67 P CA 1.962 65.059 63.100 -0.004 0.000 0.880 67 P CB 0.032 31.733 31.700 0.002 0.000 0.791 68 S N -1.945 113.750 115.700 -0.007 0.000 2.547 68 S HA -0.121 4.350 4.470 0.002 0.000 0.235 68 S C 1.780 176.370 174.600 -0.017 0.000 0.980 68 S CA 0.830 59.025 58.200 -0.009 0.000 0.941 68 S CB -0.678 62.519 63.200 -0.006 0.000 0.763 68 S HN 0.056 nan 8.310 nan 0.000 0.532 69 Q N 0.198 119.983 119.800 -0.024 0.000 2.194 69 Q HA 0.452 4.793 4.340 0.002 0.000 0.214 69 Q C 1.313 177.295 176.000 -0.029 0.000 0.838 69 Q CA -0.110 55.672 55.803 -0.036 0.000 0.972 69 Q CB -0.266 28.438 28.738 -0.058 0.000 1.131 69 Q HN 0.606 nan 8.270 nan 0.000 0.498 70 L N -0.045 121.166 121.223 -0.019 0.000 1.997 70 L HA -0.322 4.019 4.340 0.002 0.000 0.216 70 L C 1.264 178.129 176.870 -0.007 0.000 1.074 70 L CA 1.805 56.637 54.840 -0.013 0.000 0.763 70 L CB -0.140 41.915 42.059 -0.008 0.000 0.890 70 L HN 0.334 nan 8.230 nan 0.000 0.434 71 N N 0.015 118.711 118.700 -0.006 0.000 2.106 71 N HA -0.182 4.559 4.740 0.002 0.000 0.188 71 N C 1.493 177.006 175.510 0.005 0.000 1.029 71 N CA 1.686 54.735 53.050 -0.002 0.000 0.848 71 N CB -0.545 37.940 38.487 -0.004 0.000 1.007 71 N HN 0.416 nan 8.380 nan 0.000 0.423 72 D N 0.863 121.263 120.400 0.000 0.000 2.117 72 D HA -0.046 4.595 4.640 0.002 0.000 0.197 72 D C 2.214 178.533 176.300 0.031 0.000 0.987 72 D CA 0.425 54.430 54.000 0.009 0.000 0.829 72 D CB -0.295 40.492 40.800 -0.021 0.000 0.961 72 D HN 0.190 nan 8.370 nan 0.000 0.460 73 L N 0.207 121.431 121.223 0.002 0.000 2.017 73 L HA -0.206 4.135 4.340 0.002 0.000 0.208 73 L C 2.400 179.312 176.870 0.070 0.000 1.073 73 L CA 1.026 55.876 54.840 0.017 0.000 0.745 73 L CB -0.195 41.852 42.059 -0.022 0.000 0.894 73 L HN -0.066 nan 8.230 nan 0.000 0.432 74 Q N -0.387 119.437 119.800 0.039 0.000 2.124 74 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 74 Q C 2.304 178.327 176.000 0.037 0.000 0.977 74 Q CA 1.745 57.569 55.803 0.034 0.000 0.850 74 Q CB -0.525 28.221 28.738 0.013 0.000 0.901 74 Q HN 0.506 nan 8.270 nan 0.000 0.429 75 A N -0.534 122.311 122.820 0.042 0.000 1.873 75 A HA -0.156 4.165 4.320 0.002 0.000 0.215 75 A C 1.984 179.585 177.584 0.028 0.000 1.186 75 A CA 1.232 53.279 52.037 0.018 0.000 0.616 75 A CB -0.871 18.139 19.000 0.017 0.000 0.823 75 A HN 0.424 nan 8.150 nan 0.000 0.442 76 F N 0.577 120.509 119.950 -0.031 0.000 2.134 76 F HA -0.146 4.381 4.527 0.000 0.000 0.299 76 F C 2.454 178.285 175.800 0.052 0.000 1.097 76 F CA 1.855 59.874 58.000 0.032 0.000 1.264 76 F CB -0.109 38.918 39.000 0.044 0.000 1.001 76 F HN 0.094 nan 8.300 nan 0.000 0.479 77 R N -0.818 119.816 120.500 0.223 0.000 2.092 77 R HA -0.131 4.210 4.340 0.002 0.000 0.231 77 R C 2.565 178.864 176.300 -0.001 0.000 1.119 77 R CA 1.332 57.511 56.100 0.132 0.000 0.970 77 R CB -0.685 29.692 30.300 0.130 0.000 0.864 77 R HN 0.270 nan 8.270 nan 0.000 0.440 78 S N 0.605 116.281 115.700 -0.040 0.000 2.371 78 S HA -0.115 4.356 4.470 0.002 0.000 0.224 78 S C 2.013 176.505 174.600 -0.179 0.000 1.029 78 S CA 0.856 59.006 58.200 -0.083 0.000 0.978 78 S CB -0.002 63.158 63.200 -0.067 0.000 0.833 78 S HN 0.243 nan 8.310 nan 0.000 0.466 79 R N -0.986 119.329 120.500 -0.307 0.000 2.091 79 R HA -0.100 4.241 4.340 0.002 0.000 0.238 79 R C 1.087 176.988 176.300 -0.666 0.000 1.136 79 R CA 1.851 57.617 56.100 -0.557 0.000 0.959 79 R CB -0.286 29.508 30.300 -0.844 0.000 0.856 79 R HN 0.521 nan 8.270 nan 0.000 0.437 80 Y N -0.859 119.244 120.300 -0.329 0.000 2.458 80 Y HA 0.336 4.887 4.550 0.001 0.000 0.256 80 Y C 0.786 176.588 175.900 -0.163 0.000 1.159 80 Y CA 0.143 58.053 58.100 -0.317 0.000 1.261 80 Y CB 0.963 39.066 38.460 -0.595 0.000 1.119 80 Y HN 0.316 nan 8.280 nan 0.000 0.524 81 G N 1.682 110.466 108.800 -0.026 0.000 2.368 81 G HA2 -0.251 3.710 3.960 0.002 0.000 0.290 81 G HA3 -0.251 3.710 3.960 0.002 0.000 0.290 81 G C -0.249 174.675 174.900 0.039 0.000 1.098 81 G CA 0.055 45.158 45.100 0.004 0.000 1.073 81 G HN 0.413 nan 8.290 nan 0.000 0.511 82 I N 0.573 121.172 120.570 0.049 0.000 2.859 82 I HA 0.196 4.367 4.170 0.002 0.000 0.296 82 I C -1.160 174.991 176.117 0.057 0.000 1.300 82 I CA -2.000 59.345 61.300 0.075 0.000 1.020 82 I CB 1.248 39.327 38.000 0.132 0.000 1.823 82 I HN 0.050 nan 8.210 nan 0.000 0.599 83 P HA -0.009 nan 4.420 nan 0.000 0.236 83 P C 0.564 177.881 177.300 0.029 0.000 1.177 83 P CA 0.984 64.100 63.100 0.026 0.000 0.773 83 P CB 0.123 31.831 31.700 0.014 0.000 0.878 84 T N -2.316 112.259 114.554 0.034 0.000 2.916 84 T HA 0.585 4.936 4.350 0.002 0.000 0.292 84 T C -0.316 174.416 174.700 0.053 0.000 1.055 84 T CA -0.844 61.278 62.100 0.037 0.000 1.009 84 T CB 2.195 71.076 68.868 0.021 0.000 1.118 84 T HN -0.080 nan 8.240 nan 0.000 0.497 85 V N -1.134 118.822 119.914 0.070 0.000 2.815 85 V HA 0.858 4.979 4.120 0.002 0.000 0.314 85 V C -2.713 173.455 176.094 0.123 0.000 1.064 85 V CA -2.778 59.581 62.300 0.100 0.000 0.952 85 V CB 1.193 33.081 31.823 0.110 0.000 1.020 85 V HN 0.930 nan 8.190 nan 0.000 0.439 86 P HA 0.403 nan 4.420 nan 0.000 0.271 86 P C -0.079 177.233 177.300 0.021 0.000 1.218 86 P CA 0.422 63.609 63.100 0.146 0.000 0.780 86 P CB 1.213 32.901 31.700 -0.019 0.000 0.901 87 G N 1.238 110.116 108.800 0.131 0.000 2.495 87 G HA2 0.560 4.521 3.960 0.002 0.000 0.318 87 G HA3 0.560 4.521 3.960 0.002 0.000 0.318 87 G C -2.035 173.035 174.900 0.283 0.000 1.257 87 G CA -0.327 44.849 45.100 0.127 0.000 0.962 87 G HN 0.364 nan 8.290 nan 0.000 0.483 88 F N 2.396 122.346 119.950 0.000 0.000 2.518 88 F HA 0.642 5.170 4.527 0.001 0.000 0.323 88 F C -0.682 175.316 175.800 0.331 0.000 1.129 88 F CA -1.318 56.769 58.000 0.144 0.000 0.920 88 F CB 2.360 41.324 39.000 -0.059 0.000 1.160 88 F HN 0.303 nan 8.300 nan 0.000 0.440 89 V N 5.645 125.699 119.914 0.233 0.000 2.483 89 V HA 0.280 4.401 4.120 0.002 0.000 0.297 89 V C -1.249 174.988 176.094 0.237 0.000 1.027 89 V CA -0.723 61.755 62.300 0.298 0.000 0.855 89 V CB 1.481 33.472 31.823 0.279 0.000 0.995 89 V HN 0.716 nan 8.190 nan 0.000 0.424 90 H N 4.799 123.907 119.070 0.063 0.000 2.539 90 H HA 0.695 5.251 4.556 0.001 0.000 0.332 90 H C -0.972 174.304 175.328 -0.086 0.000 1.031 90 H CA -0.438 55.531 56.048 -0.131 0.000 1.206 90 H CB 1.248 30.715 29.762 -0.492 0.000 1.446 90 H HN 0.601 nan 8.280 nan 0.000 0.496 91 I N 4.452 124.743 120.570 -0.464 0.000 2.378 91 I HA 0.374 4.545 4.170 0.002 0.000 0.291 91 I C -0.311 175.534 176.117 -0.452 0.000 0.992 91 I CA -0.342 60.767 61.300 -0.318 0.000 1.154 91 I CB 1.912 39.859 38.000 -0.088 0.000 1.315 91 I HN 0.578 nan 8.210 nan 0.000 0.448 92 T N 3.191 117.568 114.554 -0.295 0.000 3.047 92 T HA 0.211 4.562 4.350 0.002 0.000 0.340 92 T C -0.640 174.003 174.700 -0.096 0.000 1.421 92 T CA -0.405 61.581 62.100 -0.190 0.000 1.090 92 T CB 0.967 69.733 68.868 -0.170 0.000 1.292 92 T HN 0.730 nan 8.240 nan 0.000 0.480 93 D N 2.628 122.994 120.400 -0.056 0.000 2.701 93 D HA -0.147 4.494 4.640 0.002 0.000 0.235 93 D C 1.118 177.397 176.300 -0.035 0.000 1.155 93 D CA 2.982 56.962 54.000 -0.033 0.000 0.649 93 D CB -1.240 39.547 40.800 -0.022 0.000 1.050 93 D HN 1.620 nan 8.370 nan 0.000 0.425 94 G N -0.882 107.892 108.800 -0.043 0.000 2.155 94 G HA2 -0.321 3.640 3.960 0.002 0.000 0.257 94 G HA3 -0.321 3.640 3.960 0.002 0.000 0.257 94 G C -0.041 174.831 174.900 -0.046 0.000 0.983 94 G CA 0.676 45.753 45.100 -0.038 0.000 0.676 94 G HN 0.534 nan 8.290 nan 0.000 0.528 95 Q N -0.460 119.301 119.800 -0.065 0.000 2.337 95 Q HA 0.723 5.064 4.340 0.002 0.000 0.266 95 Q C -0.162 175.775 176.000 -0.106 0.000 1.023 95 Q CA -0.782 54.983 55.803 -0.064 0.000 0.829 95 Q CB 2.598 31.307 28.738 -0.048 0.000 1.306 95 Q HN 0.537 nan 8.270 nan 0.000 0.449 96 I N 1.938 122.446 120.570 -0.104 0.000 2.474 96 I HA 0.424 4.595 4.170 0.002 0.000 0.294 96 I C -1.096 174.989 176.117 -0.052 0.000 1.005 96 I CA -0.569 60.650 61.300 -0.135 0.000 1.113 96 I CB 1.446 39.273 38.000 -0.290 0.000 1.289 96 I HN 0.445 nan 8.210 nan 0.000 0.436 97 N N 5.796 124.486 118.700 -0.017 0.000 2.296 97 N HA 0.547 5.288 4.740 0.002 0.000 0.294 97 N C -1.825 173.857 175.510 0.287 0.000 1.033 97 N CA -0.341 52.757 53.050 0.080 0.000 0.839 97 N CB 2.200 40.642 38.487 -0.075 0.000 1.395 97 N HN 0.319 nan 8.380 nan 0.000 0.479 98 V N 3.110 123.216 119.914 0.320 0.000 2.588 98 V HA 0.589 4.710 4.120 0.002 0.000 0.304 98 V C -0.233 176.015 176.094 0.257 0.000 1.042 98 V CA -0.802 61.683 62.300 0.308 0.000 0.877 98 V CB 1.720 33.646 31.823 0.172 0.000 0.996 98 V HN 0.659 nan 8.190 nan 0.000 0.425 99 R N 3.187 123.756 120.500 0.115 0.000 2.538 99 R HA 0.609 4.950 4.340 0.002 0.000 0.292 99 R C -1.545 174.713 176.300 -0.070 0.000 1.008 99 R CA -0.286 55.791 56.100 -0.039 0.000 0.896 99 R CB 1.553 31.723 30.300 -0.216 0.000 1.187 99 R HN 0.722 nan 8.270 nan 0.000 0.440 100 C N 3.901 123.173 119.300 -0.045 0.000 2.170 100 C HA 0.463 4.924 4.460 0.002 0.000 0.339 100 C C -0.968 173.970 174.990 -0.086 0.000 1.056 100 C CA -0.475 58.507 59.018 -0.060 0.000 1.535 100 C CB -0.484 27.249 27.740 -0.011 0.000 1.785 100 C HN 0.673 nan 8.230 nan 0.000 0.440 101 D N 0.783 121.096 120.400 -0.145 0.000 2.333 101 D HA 0.075 4.716 4.640 0.002 0.000 0.225 101 D C 0.910 177.161 176.300 -0.080 0.000 1.345 101 D CA -0.080 53.863 54.000 -0.094 0.000 0.971 101 D CB 1.054 41.815 40.800 -0.065 0.000 1.451 101 D HN 0.418 nan 8.370 nan 0.000 0.561 102 S N 1.504 117.191 115.700 -0.023 0.000 2.469 102 S HA -0.060 4.411 4.470 0.002 0.000 0.238 102 S C 1.140 175.854 174.600 0.191 0.000 0.998 102 S CA 0.826 59.097 58.200 0.119 0.000 0.957 102 S CB -0.290 63.025 63.200 0.192 0.000 0.764 102 S HN 0.475 nan 8.310 nan 0.000 0.514 106 A N 0.844 123.606 122.820 -0.096 0.000 1.883 106 A HA -0.138 4.183 4.320 0.002 0.000 0.217 106 A C 2.166 179.720 177.584 -0.049 0.000 1.186 106 A CA 2.262 54.240 52.037 -0.099 0.000 0.624 106 A CB -1.330 17.618 19.000 -0.086 0.000 0.822 106 A HN 0.924 nan 8.150 nan 0.000 0.444 107 Q N -0.606 119.178 119.800 -0.025 0.000 2.084 107 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 107 Q C 2.095 178.113 176.000 0.029 0.000 0.978 107 Q CA 1.873 57.677 55.803 0.002 0.000 0.844 107 Q CB -0.193 28.547 28.738 0.004 0.000 0.898 107 Q HN 0.802 nan 8.270 nan 0.000 0.426 108 E N 0.108 120.325 120.200 0.028 0.000 2.077 108 E HA -0.203 4.148 4.350 0.002 0.000 0.193 108 E C 1.966 178.641 176.600 0.126 0.000 0.989 108 E CA 1.296 57.738 56.400 0.069 0.000 0.800 108 E CB -0.144 29.584 29.700 0.046 0.000 0.746 108 E HN 0.484 nan 8.360 nan 0.000 0.452 109 I N 0.838 121.448 120.570 0.067 0.000 2.163 109 I HA -0.313 3.858 4.170 0.002 0.000 0.243 109 I C 2.487 178.739 176.117 0.226 0.000 1.085 109 I CA 1.385 62.761 61.300 0.127 0.000 1.347 109 I CB -0.219 37.702 38.000 -0.131 0.000 1.044 109 I HN 0.085 nan 8.210 nan 0.000 0.408 110 K N 0.518 120.981 120.400 0.106 0.000 2.032 110 K HA -0.206 4.115 4.320 0.002 0.000 0.209 110 K C 1.782 178.434 176.600 0.087 0.000 1.048 110 K CA 1.793 58.131 56.287 0.085 0.000 0.927 110 K CB -0.269 32.253 32.500 0.036 0.000 0.712 110 K HN 0.259 nan 8.250 nan 0.000 0.441 111 D N 0.464 120.923 120.400 0.098 0.000 2.116 111 D HA -0.191 4.450 4.640 0.002 0.000 0.193 111 D C 1.679 178.034 176.300 0.092 0.000 0.998 111 D CA 1.107 55.158 54.000 0.085 0.000 0.836 111 D CB -0.347 40.514 40.800 0.102 0.000 0.951 111 D HN 0.087 nan 8.370 nan 0.000 0.449 112 F N 0.993 120.958 119.950 0.025 0.000 2.171 112 F HA -0.070 4.458 4.527 0.002 0.000 0.300 112 F C 2.025 177.671 175.800 -0.257 0.000 1.090 112 F CA 1.368 59.368 58.000 0.000 0.000 1.293 112 F CB 0.105 39.220 39.000 0.191 0.000 1.013 112 F HN -0.065 nan 8.300 nan 0.000 0.486 113 A N -0.570 122.215 122.820 -0.059 0.000 2.308 113 A HA 0.412 4.733 4.320 0.002 0.000 0.217 113 A C 1.622 178.979 177.584 -0.379 0.000 1.216 113 A CA 0.531 52.350 52.037 -0.364 0.000 0.864 113 A CB -1.211 17.843 19.000 0.091 0.000 0.902 113 A HN 0.805 nan 8.150 nan 0.000 0.499 114 G N -0.380 108.263 108.800 -0.261 0.000 2.221 114 G HA2 -0.233 3.728 3.960 0.002 0.000 0.265 114 G HA3 -0.233 3.728 3.960 0.002 0.000 0.265 114 G C 0.125 175.005 174.900 -0.033 0.000 1.041 114 G CA 0.664 45.691 45.100 -0.122 0.000 0.807 114 G HN 0.470 nan 8.290 nan 0.000 0.502 115 L N 0.000 121.216 121.223 -0.011 0.000 2.949 115 L HA 0.000 4.341 4.340 0.002 0.000 0.249 115 L CA 0.000 54.847 54.840 0.012 0.000 0.813 115 L CB 0.000 42.076 42.059 0.029 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502