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 2pf5_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVYHREARSG KYKLTYAEAK AVcEFEGGHL ATYKQLEAAR KIGFHVcAAG DATA SEQUENCE WMAKGRVGYP IVKXXXNcGF GKTGIIDYGI RLNRSERWDA YcYNPH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 175.049 174.900 0.248 0.000 0.946 1 G CA 0.000 45.205 45.100 0.174 0.000 0.502 2 V N 0.994 120.956 119.914 0.080 0.000 2.539 2 V HA 0.730 4.851 4.120 0.001 0.000 0.292 2 V C -0.415 175.514 176.094 -0.275 0.000 1.045 2 V CA -0.185 62.049 62.300 -0.110 0.000 0.945 2 V CB 0.512 32.119 31.823 -0.360 0.000 0.993 2 V HN 0.990 nan 8.190 nan 0.000 0.464 3 Y N 1.276 121.483 120.300 -0.154 0.000 2.609 3 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 3 Y C -0.679 175.430 175.900 0.349 0.000 1.129 3 Y CA -1.190 56.949 58.100 0.066 0.000 1.040 3 Y CB 1.317 39.826 38.460 0.083 0.000 1.310 3 Y HN 0.702 nan 8.280 nan 0.000 0.460 4 H N 3.304 122.683 119.070 0.516 0.000 2.467 4 H HA 0.619 5.176 4.556 0.001 0.000 0.331 4 H C -1.096 174.312 175.328 0.133 0.000 1.120 4 H CA -0.683 55.462 56.048 0.160 0.000 1.270 4 H CB 1.200 31.072 29.762 0.182 0.000 1.466 4 H HN 0.721 nan 8.280 nan 0.000 0.504 5 R N 2.869 122.993 120.500 -0.627 0.000 2.628 5 R HA 0.186 4.526 4.340 0.001 0.000 0.288 5 R C -0.655 175.273 176.300 -0.619 0.000 0.980 5 R CA -0.731 55.126 56.100 -0.406 0.000 0.891 5 R CB 2.183 32.403 30.300 -0.133 0.000 1.188 5 R HN 0.869 nan 8.270 nan 0.000 0.450 6 E N 1.064 121.059 120.200 -0.342 0.000 2.263 6 E HA 0.739 5.090 4.350 0.001 0.000 0.264 6 E C -0.707 175.852 176.600 -0.068 0.000 0.923 6 E CA -1.117 55.188 56.400 -0.159 0.000 0.802 6 E CB 1.467 31.143 29.700 -0.040 0.000 1.228 6 E HN 0.502 nan 8.360 nan 0.000 0.417 7 A N 1.660 124.466 122.820 -0.022 0.000 2.466 7 A HA 0.051 4.371 4.320 0.001 0.000 0.238 7 A C 1.067 178.637 177.584 -0.023 0.000 1.074 7 A CA -0.115 51.910 52.037 -0.020 0.000 0.774 7 A CB 0.157 19.159 19.000 0.003 0.000 1.015 7 A HN 0.778 nan 8.150 nan 0.000 0.498 8 R N 0.936 121.416 120.500 -0.033 0.000 2.133 8 R HA -0.171 4.169 4.340 0.001 0.000 0.247 8 R C 2.128 178.417 176.300 -0.018 0.000 1.151 8 R CA 1.915 57.998 56.100 -0.029 0.000 0.971 8 R CB -0.444 29.833 30.300 -0.039 0.000 0.866 8 R HN 0.905 nan 8.270 nan 0.000 0.447 9 S N -0.623 115.069 115.700 -0.014 0.000 2.561 9 S HA 0.166 4.637 4.470 0.001 0.000 0.225 9 S C 1.035 175.634 174.600 -0.003 0.000 0.977 9 S CA 0.232 58.427 58.200 -0.007 0.000 0.926 9 S CB 0.447 63.644 63.200 -0.005 0.000 0.769 9 S HN 0.625 nan 8.310 nan 0.000 0.533 10 G N 1.014 109.813 108.800 -0.001 0.000 2.318 10 G HA2 -0.011 3.950 3.960 0.001 0.000 0.367 10 G HA3 -0.011 3.950 3.960 0.001 0.000 0.367 10 G C -1.110 173.793 174.900 0.004 0.000 1.260 10 G CA -0.746 44.353 45.100 -0.003 0.000 1.055 10 G HN 0.377 nan 8.290 nan 0.000 0.484 11 K N -0.066 120.318 120.400 -0.026 0.000 2.401 11 K HA 0.398 4.719 4.320 0.001 0.000 0.278 11 K C -0.170 176.446 176.600 0.026 0.000 1.018 11 K CA -0.216 56.025 56.287 -0.077 0.000 0.981 11 K CB -0.100 32.254 32.500 -0.244 0.000 0.933 11 K HN 0.896 nan 8.250 nan 0.000 0.477 12 Y N 1.565 121.907 120.300 0.069 0.000 3.027 12 Y HA -0.236 4.314 4.550 0.000 0.000 0.195 12 Y C -0.142 175.753 175.900 -0.009 0.000 1.381 12 Y CA 0.699 58.825 58.100 0.044 0.000 1.015 12 Y CB -1.535 36.920 38.460 -0.009 0.000 1.329 12 Y HN 0.699 nan 8.280 nan 0.000 0.462 13 K N 0.038 120.544 120.400 0.176 0.000 2.564 13 K HA 0.405 4.726 4.320 0.001 0.000 0.201 13 K C -0.246 176.416 176.600 0.104 0.000 1.086 13 K CA -0.121 56.224 56.287 0.097 0.000 1.062 13 K CB 0.826 33.361 32.500 0.058 0.000 0.849 13 K HN 0.167 nan 8.250 nan 0.000 0.529 14 L N 1.130 122.461 121.223 0.180 0.000 2.333 14 L HA 0.349 4.689 4.340 0.001 0.000 0.280 14 L C 0.215 177.284 176.870 0.332 0.000 1.004 14 L CA -0.699 54.257 54.840 0.193 0.000 0.820 14 L CB 1.864 44.037 42.059 0.190 0.000 1.247 14 L HN -0.035 nan 8.230 nan 0.000 0.416 15 T N 0.212 114.867 114.554 0.169 0.000 2.748 15 T HA -0.050 4.301 4.350 0.001 0.000 0.304 15 T C 0.789 175.304 174.700 -0.308 0.000 1.041 15 T CA 0.122 62.292 62.100 0.116 0.000 1.033 15 T CB 0.766 69.645 68.868 0.020 0.000 0.995 15 T HN 0.512 nan 8.240 nan 0.000 0.536 16 Y N 1.338 121.026 120.300 -1.020 0.000 2.181 16 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 16 Y C 2.377 177.901 175.900 -0.626 0.000 1.146 16 Y CA 1.788 58.956 58.100 -1.553 0.000 1.164 16 Y CB -0.829 36.626 38.460 -1.676 0.000 0.982 16 Y HN 0.667 nan 8.280 nan 0.000 0.515 17 A N 0.256 122.808 122.820 -0.446 0.000 1.902 17 A HA -0.195 4.126 4.320 0.001 0.000 0.217 17 A C 2.090 179.500 177.584 -0.290 0.000 1.181 17 A CA 1.897 53.727 52.037 -0.344 0.000 0.623 17 A CB -0.710 18.209 19.000 -0.134 0.000 0.818 17 A HN 0.652 nan 8.150 nan 0.000 0.443 18 E N -0.262 119.809 120.200 -0.216 0.000 2.047 18 E HA -0.092 4.259 4.350 0.001 0.000 0.191 18 E C 2.379 178.886 176.600 -0.156 0.000 0.987 18 E CA 0.927 57.243 56.400 -0.141 0.000 0.799 18 E CB -0.307 29.350 29.700 -0.072 0.000 0.752 18 E HN 0.609 nan 8.360 nan 0.000 0.449 19 A N 1.836 124.538 122.820 -0.196 0.000 1.865 19 A HA -0.275 4.046 4.320 0.001 0.000 0.217 19 A C 2.079 179.544 177.584 -0.197 0.000 1.191 19 A CA 1.866 53.822 52.037 -0.135 0.000 0.623 19 A CB -0.486 18.481 19.000 -0.055 0.000 0.826 19 A HN 0.088 nan 8.150 nan 0.000 0.444 20 K N -0.442 119.729 120.400 -0.383 0.000 2.044 20 K HA -0.166 4.155 4.320 0.001 0.000 0.210 20 K C 2.131 178.632 176.600 -0.165 0.000 1.049 20 K CA 1.478 57.571 56.287 -0.323 0.000 0.927 20 K CB -0.349 31.831 32.500 -0.533 0.000 0.713 20 K HN 0.390 nan 8.250 nan 0.000 0.443 21 A N 0.404 123.134 122.820 -0.149 0.000 1.969 21 A HA -0.080 4.241 4.320 0.001 0.000 0.218 21 A C 2.212 179.795 177.584 -0.001 0.000 1.169 21 A CA 1.389 53.390 52.037 -0.060 0.000 0.635 21 A CB -0.449 18.516 19.000 -0.058 0.000 0.810 21 A HN 0.187 nan 8.150 nan 0.000 0.445 22 V N -0.710 119.181 119.914 -0.039 0.000 2.295 22 V HA -0.321 3.799 4.120 0.001 0.000 0.246 22 V C 2.664 178.792 176.094 0.057 0.000 1.049 22 V CA 2.143 64.439 62.300 -0.006 0.000 1.024 22 V CB -0.995 30.800 31.823 -0.046 0.000 0.648 22 V HN 0.723 nan 8.190 nan 0.000 0.447 23 c N -0.091 118.505 118.600 -0.006 0.000 2.429 23 c HA -0.147 4.424 4.570 0.001 0.000 0.277 23 c C 2.629 176.706 174.090 -0.023 0.000 1.262 23 c CA 0.945 57.266 56.329 -0.014 0.000 1.733 23 c CB -1.100 41.372 42.510 -0.062 0.000 2.010 23 c HN 0.635 nan 8.230 nan 0.000 0.483 24 E N -0.006 120.164 120.200 -0.049 0.000 2.106 24 E HA -0.195 4.156 4.350 0.001 0.000 0.192 24 E C 1.842 178.433 176.600 -0.015 0.000 0.984 24 E CA 1.082 57.425 56.400 -0.096 0.000 0.806 24 E CB -0.348 29.302 29.700 -0.083 0.000 0.750 24 E HN 0.730 nan 8.360 nan 0.000 0.458 25 F N 2.337 122.245 119.950 -0.070 0.000 2.120 25 F HA -0.220 4.308 4.527 0.001 0.000 0.300 25 F C 1.768 177.547 175.800 -0.036 0.000 1.095 25 F CA 1.612 59.584 58.000 -0.047 0.000 1.249 25 F CB 0.131 39.110 39.000 -0.035 0.000 0.995 25 F HN -0.094 nan 8.300 nan 0.000 0.480 26 E N -0.454 119.867 120.200 0.202 0.000 2.502 26 E HA 0.131 4.482 4.350 0.001 0.000 0.194 26 E C 1.331 177.941 176.600 0.017 0.000 1.062 26 E CA 0.456 56.938 56.400 0.136 0.000 0.867 26 E CB -0.241 29.612 29.700 0.255 0.000 0.888 26 E HN 0.621 nan 8.360 nan 0.000 0.510 27 G N 0.389 109.151 108.800 -0.062 0.000 2.144 27 G HA2 -0.203 3.757 3.960 0.001 0.000 0.218 27 G HA3 -0.203 3.757 3.960 0.001 0.000 0.218 27 G C 0.329 175.160 174.900 -0.115 0.000 0.988 27 G CA -0.234 44.811 45.100 -0.091 0.000 0.659 27 G HN 0.523 nan 8.290 nan 0.000 0.522 28 G N -1.288 107.406 108.800 -0.177 0.000 3.247 28 G HA2 0.770 4.730 3.960 0.001 0.000 0.199 28 G HA3 0.770 4.730 3.960 0.001 0.000 0.199 28 G C -0.905 173.644 174.900 -0.585 0.000 1.172 28 G CA -0.338 44.610 45.100 -0.253 0.000 0.844 28 G HN 0.587 nan 8.290 nan 0.000 0.619 29 H N -1.872 117.213 119.070 0.026 0.000 3.008 29 H HA 0.453 5.010 4.556 0.001 0.000 0.354 29 H C -0.462 174.893 175.328 0.044 0.000 1.252 29 H CA -0.835 55.239 56.048 0.042 0.000 1.117 29 H CB 1.671 31.479 29.762 0.077 0.000 1.857 29 H HN 0.345 nan 8.280 nan 0.000 0.547 30 L N 1.573 122.895 121.223 0.165 0.000 2.559 30 L HA 0.161 4.502 4.340 0.001 0.000 0.282 30 L C 0.614 177.594 176.870 0.184 0.000 1.232 30 L CA -0.186 54.740 54.840 0.143 0.000 0.885 30 L CB 0.180 42.335 42.059 0.161 0.000 1.131 30 L HN 0.703 nan 8.230 nan 0.000 0.498 31 A N 2.807 125.723 122.820 0.159 0.000 2.462 31 A HA 0.370 4.691 4.320 0.001 0.000 0.243 31 A C 0.604 178.242 177.584 0.089 0.000 1.076 31 A CA -0.214 51.893 52.037 0.117 0.000 0.773 31 A CB 0.125 19.169 19.000 0.073 0.000 1.010 31 A HN 0.776 nan 8.150 nan 0.000 0.493 32 T N 0.058 114.625 114.554 0.022 0.000 2.813 32 T HA 0.151 4.501 4.350 0.001 0.000 0.297 32 T C 0.895 175.620 174.700 0.041 0.000 1.036 32 T CA 0.459 62.585 62.100 0.044 0.000 1.044 32 T CB 0.176 69.048 68.868 0.007 0.000 0.993 32 T HN 0.605 nan 8.240 nan 0.000 0.535 33 Y N 1.754 122.045 120.300 -0.015 0.000 2.151 33 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 33 Y C 2.511 178.378 175.900 -0.055 0.000 1.166 33 Y CA 1.881 59.964 58.100 -0.029 0.000 1.163 33 Y CB -0.251 38.199 38.460 -0.016 0.000 0.974 33 Y HN 0.714 nan 8.280 nan 0.000 0.511 34 K N -0.290 120.170 120.400 0.099 0.000 2.097 34 K HA -0.219 4.102 4.320 0.001 0.000 0.206 34 K C 2.100 178.620 176.600 -0.135 0.000 1.049 34 K CA 1.859 58.148 56.287 0.003 0.000 0.933 34 K CB -0.168 32.347 32.500 0.025 0.000 0.717 34 K HN 0.500 nan 8.250 nan 0.000 0.442 35 Q N 0.364 120.050 119.800 -0.190 0.000 2.049 35 Q HA -0.122 4.219 4.340 0.001 0.000 0.198 35 Q C 2.096 177.947 176.000 -0.249 0.000 0.971 35 Q CA 0.922 56.550 55.803 -0.291 0.000 0.833 35 Q CB -0.107 28.345 28.738 -0.476 0.000 0.896 35 Q HN 0.137 nan 8.270 nan 0.000 0.434 36 L N 1.292 122.371 121.223 -0.241 0.000 2.042 36 L HA -0.228 4.113 4.340 0.001 0.000 0.210 36 L C 2.202 178.918 176.870 -0.256 0.000 1.076 36 L CA 2.038 56.725 54.840 -0.253 0.000 0.749 36 L CB -0.441 41.431 42.059 -0.311 0.000 0.893 36 L HN 0.158 nan 8.230 nan 0.000 0.432 37 E N -0.275 119.711 120.200 -0.358 0.000 2.077 37 E HA -0.173 4.178 4.350 0.001 0.000 0.193 37 E C 2.080 178.599 176.600 -0.136 0.000 0.989 37 E CA 1.552 57.781 56.400 -0.285 0.000 0.800 37 E CB -0.370 29.137 29.700 -0.322 0.000 0.746 37 E HN 0.523 nan 8.360 nan 0.000 0.452 38 A N 0.842 123.587 122.820 -0.126 0.000 1.902 38 A HA -0.014 4.307 4.320 0.001 0.000 0.217 38 A C 2.473 180.024 177.584 -0.054 0.000 1.181 38 A CA 2.075 54.063 52.037 -0.081 0.000 0.623 38 A CB -1.094 17.848 19.000 -0.096 0.000 0.818 38 A HN 0.398 nan 8.150 nan 0.000 0.443 39 A N -0.350 122.425 122.820 -0.075 0.000 1.908 39 A HA -0.209 4.111 4.320 0.001 0.000 0.218 39 A C 2.280 179.931 177.584 0.111 0.000 1.181 39 A CA 1.829 53.851 52.037 -0.026 0.000 0.627 39 A CB -0.530 18.356 19.000 -0.190 0.000 0.818 39 A HN 0.541 nan 8.150 nan 0.000 0.445 40 R N -0.135 120.418 120.500 0.089 0.000 2.081 40 R HA -0.117 4.224 4.340 0.001 0.000 0.235 40 R C 2.004 178.333 176.300 0.048 0.000 1.131 40 R CA 1.694 57.843 56.100 0.083 0.000 0.960 40 R CB -0.235 30.059 30.300 -0.010 0.000 0.856 40 R HN 0.519 nan 8.270 nan 0.000 0.436 41 K N 0.436 120.845 120.400 0.015 0.000 2.209 41 K HA -0.117 4.204 4.320 0.001 0.000 0.204 41 K C 1.559 178.174 176.600 0.025 0.000 1.048 41 K CA 1.395 57.689 56.287 0.012 0.000 0.940 41 K CB -0.055 32.444 32.500 -0.002 0.000 0.729 41 K HN 0.440 nan 8.250 nan 0.000 0.451 42 I N -4.165 116.430 120.570 0.041 0.000 3.816 42 I HA 0.382 4.552 4.170 0.001 0.000 0.334 42 I C 0.502 176.665 176.117 0.076 0.000 1.551 42 I CA -0.158 61.170 61.300 0.047 0.000 1.153 42 I CB 0.761 38.783 38.000 0.036 0.000 1.197 42 I HN 0.118 nan 8.210 nan 0.000 0.439 43 G N 1.391 110.247 108.800 0.092 0.000 2.192 43 G HA2 -0.265 3.696 3.960 0.001 0.000 0.193 43 G HA3 -0.265 3.696 3.960 0.001 0.000 0.193 43 G C -0.111 174.882 174.900 0.156 0.000 0.999 43 G CA -0.396 44.760 45.100 0.093 0.000 0.659 43 G HN 0.377 nan 8.290 nan 0.000 0.503 44 F N 3.024 122.990 119.950 0.027 0.000 2.494 44 F HA 0.647 5.175 4.527 0.003 0.000 0.369 44 F C 0.236 176.058 175.800 0.037 0.000 1.098 44 F CA -0.804 57.216 58.000 0.034 0.000 1.154 44 F CB 0.200 39.204 39.000 0.007 0.000 1.103 44 F HN 0.268 nan 8.300 nan 0.000 0.549 45 H N 4.764 123.508 119.070 -0.544 0.000 2.823 45 H HA 0.672 5.228 4.556 -0.000 0.000 0.332 45 H C -1.866 173.104 175.328 -0.597 0.000 0.980 45 H CA -0.661 55.114 56.048 -0.455 0.000 1.286 45 H CB 1.323 30.951 29.762 -0.224 0.000 1.541 45 H HN 0.375 nan 8.280 nan 0.000 0.521 46 V N 5.095 124.439 119.914 -0.950 0.000 2.623 46 V HA 0.127 4.248 4.120 0.001 0.000 0.304 46 V C -0.226 175.336 176.094 -0.888 0.000 1.054 46 V CA -0.907 60.919 62.300 -0.789 0.000 0.882 46 V CB 1.642 33.082 31.823 -0.638 0.000 1.002 46 V HN 0.967 nan 8.190 nan 0.000 0.424 47 c N 4.856 123.005 118.600 -0.752 0.000 3.025 47 c HA 0.735 5.305 4.570 0.001 0.000 0.547 47 c C 0.867 174.418 174.090 -0.898 0.000 1.058 47 c CA -0.189 55.674 56.329 -0.776 0.000 1.164 47 c CB -2.142 40.232 42.510 -0.225 0.000 1.405 47 c HN 0.938 nan 8.230 nan 0.000 0.610 48 A N 1.015 123.053 122.820 -1.304 0.000 2.532 48 A HA 0.742 5.063 4.320 0.001 0.000 0.296 48 A C -0.422 176.953 177.584 -0.349 0.000 1.058 48 A CA -0.235 51.473 52.037 -0.549 0.000 0.729 48 A CB 0.285 19.132 19.000 -0.256 0.000 1.285 48 A HN 0.830 nan 8.150 nan 0.000 0.396 49 A N 1.054 123.915 122.820 0.068 0.000 2.450 49 A HA 0.689 5.010 4.320 0.001 0.000 0.255 49 A C 0.626 178.136 177.584 -0.122 0.000 1.096 49 A CA 0.514 52.377 52.037 -0.290 0.000 0.778 49 A CB 0.185 18.493 19.000 -1.153 0.000 1.031 49 A HN 2.213 nan 8.150 nan 0.000 0.494 50 G N 0.895 109.637 108.800 -0.098 0.000 2.620 50 G HA2 0.505 4.465 3.960 0.001 0.000 0.301 50 G HA3 0.505 4.465 3.960 0.001 0.000 0.301 50 G C -0.887 174.001 174.900 -0.020 0.000 1.347 50 G CA -0.844 44.229 45.100 -0.045 0.000 0.971 50 G HN 0.731 nan 8.290 nan 0.000 0.488 51 W N 0.538 121.900 121.300 0.104 0.000 2.231 51 W HA 0.458 5.119 4.660 0.003 0.000 0.341 51 W C 0.754 177.391 176.519 0.196 0.000 1.298 51 W CA 0.121 57.569 57.345 0.171 0.000 1.266 51 W CB 0.486 30.089 29.460 0.238 0.000 1.172 51 W HN 0.219 nan 8.180 nan 0.000 0.568 52 M N 2.058 121.967 119.600 0.516 0.000 2.744 52 M HA 0.565 5.045 4.480 0.001 0.000 0.283 52 M C -0.014 176.513 176.300 0.377 0.000 1.275 52 M CA -1.333 54.184 55.300 0.361 0.000 0.796 52 M CB 1.157 33.912 32.600 0.258 0.000 1.739 52 M HN 0.395 nan 8.290 nan 0.000 0.454 53 A N 1.066 124.047 122.820 0.269 0.000 2.587 53 A HA 0.198 4.518 4.320 0.001 0.000 0.233 53 A C 0.462 178.186 177.584 0.233 0.000 1.049 53 A CA 0.352 52.535 52.037 0.244 0.000 0.754 53 A CB -0.078 19.015 19.000 0.156 0.000 0.977 53 A HN 0.827 nan 8.150 nan 0.000 0.509 54 K N 0.461 120.990 120.400 0.215 0.000 3.446 54 K HA -0.216 4.104 4.320 0.001 0.000 0.312 54 K C 0.905 177.513 176.600 0.013 0.000 1.329 54 K CA 1.604 57.950 56.287 0.097 0.000 0.935 54 K CB -2.354 30.190 32.500 0.073 0.000 1.281 54 K HN 2.589 nan 8.250 nan 0.000 0.457 55 G N 0.790 109.614 108.800 0.040 0.000 2.148 55 G HA2 -0.401 3.559 3.960 0.001 0.000 0.254 55 G HA3 -0.401 3.559 3.960 0.001 0.000 0.254 55 G C 0.156 175.238 174.900 0.303 0.000 0.981 55 G CA 0.781 45.864 45.100 -0.029 0.000 0.670 55 G HN 0.496 nan 8.290 nan 0.000 0.528 56 R N -0.414 120.228 120.500 0.237 0.000 2.694 56 R HA 0.486 4.827 4.340 0.001 0.000 0.268 56 R C -0.097 176.280 176.300 0.128 0.000 1.061 56 R CA 0.012 56.210 56.100 0.163 0.000 1.133 56 R CB 0.541 30.926 30.300 0.141 0.000 1.020 56 R HN 0.108 nan 8.270 nan 0.000 0.475 57 V N 2.335 122.193 119.914 -0.093 0.000 2.604 57 V HA 0.720 4.840 4.120 0.001 0.000 0.305 57 V C 0.258 176.192 176.094 -0.268 0.000 1.043 57 V CA -0.332 61.740 62.300 -0.379 0.000 0.888 57 V CB 1.857 33.068 31.823 -1.019 0.000 0.995 57 V HN 1.005 nan 8.190 nan 0.000 0.429 58 G N 2.373 111.018 108.800 -0.257 0.000 2.692 58 G HA2 0.611 4.572 3.960 0.001 0.000 0.291 58 G HA3 0.611 4.572 3.960 0.001 0.000 0.291 58 G C -2.310 172.498 174.900 -0.154 0.000 1.423 58 G CA -0.524 44.482 45.100 -0.157 0.000 0.843 58 G HN 0.608 nan 8.290 nan 0.000 0.486 59 Y N 1.806 121.930 120.300 -0.293 0.000 2.322 59 Y HA 0.538 5.089 4.550 0.000 0.000 0.324 59 Y C -2.503 173.199 175.900 -0.330 0.000 1.027 59 Y CA -2.387 55.538 58.100 -0.292 0.000 1.179 59 Y CB 3.241 41.519 38.460 -0.303 0.000 1.136 59 Y HN 0.381 nan 8.280 nan 0.000 0.449 60 P HA 0.312 nan 4.420 nan 0.000 0.292 60 P C -0.782 176.372 177.300 -0.243 0.000 1.326 60 P CA 0.205 63.148 63.100 -0.263 0.000 0.787 60 P CB 1.345 32.828 31.700 -0.361 0.000 0.903 61 I N 4.322 124.831 120.570 -0.101 0.000 2.355 61 I HA 0.115 4.285 4.170 0.001 0.000 0.288 61 I C 1.738 177.922 176.117 0.111 0.000 0.999 61 I CA -0.847 60.453 61.300 0.001 0.000 1.163 61 I CB 2.252 40.218 38.000 -0.056 0.000 1.316 61 I HN 0.134 nan 8.210 nan 0.000 0.454 62 V N 2.731 122.822 119.914 0.295 0.000 2.535 62 V HA 0.175 4.295 4.120 0.001 0.000 0.246 62 V C 0.778 176.883 176.094 0.019 0.000 1.045 62 V CA 1.248 63.605 62.300 0.094 0.000 1.058 62 V CB -0.374 31.471 31.823 0.035 0.000 0.689 62 V HN 0.667 nan 8.190 nan 0.000 0.461 68 c N -0.054 118.689 118.600 0.239 0.000 5.102 68 c HA -0.040 4.530 4.570 0.001 0.000 0.236 68 c C 0.902 175.208 174.090 0.359 0.000 1.316 68 c CA 0.287 56.764 56.329 0.246 0.000 1.394 68 c CB -2.106 40.454 42.510 0.084 0.000 1.902 68 c HN 0.880 nan 8.230 nan 0.000 0.644 69 G N 0.429 109.415 108.800 0.310 0.000 2.530 69 G HA2 0.526 4.487 3.960 0.001 0.000 0.313 69 G HA3 0.526 4.487 3.960 0.001 0.000 0.313 69 G C -0.220 174.905 174.900 0.375 0.000 0.971 69 G CA 0.041 45.306 45.100 0.275 0.000 1.237 69 G HN 0.267 nan 8.290 nan 0.000 0.446 70 F N 1.217 121.187 119.950 0.032 0.000 2.440 70 F HA 0.609 5.138 4.527 0.004 0.000 0.323 70 F C 1.420 177.226 175.800 0.009 0.000 1.192 70 F CA 0.391 58.390 58.000 -0.002 0.000 1.252 70 F CB 1.165 40.142 39.000 -0.039 0.000 1.214 70 F HN 0.750 nan 8.300 nan 0.000 0.578 71 G N 1.522 110.416 108.800 0.156 0.000 2.938 71 G HA2 -0.110 3.850 3.960 0.001 0.000 0.234 71 G HA3 -0.110 3.850 3.960 0.001 0.000 0.234 71 G C -0.591 174.375 174.900 0.110 0.000 1.707 71 G CA -0.130 45.041 45.100 0.118 0.000 1.299 71 G HN 0.830 nan 8.290 nan 0.000 0.515 72 K N -0.349 120.139 120.400 0.146 0.000 2.430 72 K HA 0.814 5.135 4.320 0.001 0.000 0.268 72 K C -0.284 176.373 176.600 0.095 0.000 1.043 72 K CA -0.195 56.148 56.287 0.095 0.000 0.899 72 K CB 1.737 34.281 32.500 0.072 0.000 1.472 72 K HN 1.036 nan 8.250 nan 0.000 0.451 73 T N -3.020 111.569 114.554 0.057 0.000 2.883 73 T HA 0.854 5.205 4.350 0.001 0.000 0.284 73 T C 0.453 175.168 174.700 0.026 0.000 1.041 73 T CA -0.237 61.885 62.100 0.036 0.000 1.007 73 T CB 1.289 70.178 68.868 0.036 0.000 1.220 73 T HN 1.391 nan 8.240 nan 0.000 0.552 74 G N -0.034 108.773 108.800 0.012 0.000 2.566 74 G HA2 0.034 3.994 3.960 0.001 0.000 0.599 74 G HA3 0.034 3.994 3.960 0.001 0.000 0.599 74 G C -0.770 174.120 174.900 -0.016 0.000 1.292 74 G CA -0.619 44.485 45.100 0.006 0.000 0.922 74 G HN 1.030 nan 8.290 nan 0.000 0.514 75 I N 1.160 121.717 120.570 -0.022 0.000 2.517 75 I HA 0.160 4.331 4.170 0.001 0.000 0.285 75 I C 0.619 176.773 176.117 0.061 0.000 1.106 75 I CA -0.504 60.777 61.300 -0.031 0.000 1.402 75 I CB 0.515 38.439 38.000 -0.127 0.000 1.399 75 I HN 0.243 nan 8.210 nan 0.000 0.535 76 I N 5.751 126.353 120.570 0.054 0.000 2.396 76 I HA 0.048 4.218 4.170 0.001 0.000 0.289 76 I C 0.238 176.475 176.117 0.201 0.000 1.056 76 I CA -0.050 61.319 61.300 0.115 0.000 1.365 76 I CB 0.344 38.400 38.000 0.093 0.000 1.407 76 I HN 0.504 nan 8.210 nan 0.000 0.509 77 D N 5.944 126.454 120.400 0.184 0.000 2.339 77 D HA 0.096 4.737 4.640 0.001 0.000 0.241 77 D C 0.359 176.773 176.300 0.190 0.000 1.183 77 D CA -0.052 54.054 54.000 0.176 0.000 0.859 77 D CB 0.501 41.360 40.800 0.099 0.000 1.067 77 D HN 0.261 nan 8.370 nan 0.000 0.484 78 Y N 2.814 123.037 120.300 -0.128 0.000 2.490 78 Y HA 0.293 4.843 4.550 -0.000 0.000 0.281 78 Y C 1.621 177.433 175.900 -0.146 0.000 1.174 78 Y CA 0.482 58.464 58.100 -0.197 0.000 1.295 78 Y CB -0.154 38.044 38.460 -0.437 0.000 1.062 78 Y HN 0.646 nan 8.280 nan 0.000 0.522 79 G N 0.429 109.255 108.800 0.043 0.000 2.746 79 G HA2 -0.228 3.733 3.960 0.001 0.000 0.685 79 G HA3 -0.228 3.733 3.960 0.001 0.000 0.685 79 G C -0.616 174.299 174.900 0.024 0.000 1.350 79 G CA -0.746 44.363 45.100 0.016 0.000 0.837 79 G HN 0.095 nan 8.290 nan 0.000 0.564 80 I N 1.676 122.264 120.570 0.030 0.000 2.517 80 I HA 0.186 4.356 4.170 0.001 0.000 0.285 80 I C 0.933 177.094 176.117 0.073 0.000 1.106 80 I CA -0.386 60.947 61.300 0.055 0.000 1.402 80 I CB 0.486 38.504 38.000 0.031 0.000 1.399 80 I HN 0.262 nan 8.210 nan 0.000 0.535 81 R N 5.847 126.430 120.500 0.138 0.000 2.308 81 R HA 0.160 4.501 4.340 0.001 0.000 0.305 81 R C 0.706 177.103 176.300 0.162 0.000 1.053 81 R CA -0.724 55.483 56.100 0.177 0.000 0.957 81 R CB 0.977 31.458 30.300 0.301 0.000 1.022 81 R HN 0.561 nan 8.270 nan 0.000 0.461 82 L N 2.254 123.549 121.223 0.119 0.000 2.056 82 L HA -0.069 4.271 4.340 0.001 0.000 0.207 82 L C 0.538 177.473 176.870 0.108 0.000 1.078 82 L CA 1.692 56.583 54.840 0.086 0.000 0.749 82 L CB -0.317 41.781 42.059 0.065 0.000 0.901 82 L HN 0.533 nan 8.230 nan 0.000 0.433 83 N N 0.126 118.922 118.700 0.160 0.000 2.469 83 N HA 0.052 4.793 4.740 0.001 0.000 0.239 83 N C 0.418 176.103 175.510 0.290 0.000 1.053 83 N CA -0.068 53.087 53.050 0.175 0.000 0.937 83 N CB 0.392 38.971 38.487 0.153 0.000 1.163 83 N HN 0.053 nan 8.380 nan 0.000 0.509 84 R N 1.594 122.205 120.500 0.186 0.000 2.323 84 R HA 0.108 4.448 4.340 0.001 0.000 0.198 84 R C 0.487 176.873 176.300 0.144 0.000 0.988 84 R CA 0.218 56.390 56.100 0.120 0.000 1.041 84 R CB -0.254 30.000 30.300 -0.078 0.000 0.926 84 R HN 0.425 nan 8.270 nan 0.000 0.476 85 S N 0.558 116.366 115.700 0.181 0.000 2.575 85 S HA 0.062 4.532 4.470 0.001 0.000 0.215 85 S C 0.308 175.032 174.600 0.207 0.000 0.966 85 S CA -0.099 58.194 58.200 0.154 0.000 0.911 85 S CB 0.316 63.567 63.200 0.086 0.000 0.780 85 S HN 0.324 nan 8.310 nan 0.000 0.514 86 E N 1.892 122.295 120.200 0.339 0.000 2.437 86 E HA 0.057 4.407 4.350 0.001 0.000 0.263 86 E C -0.032 176.677 176.600 0.181 0.000 1.030 86 E CA 0.459 56.977 56.400 0.196 0.000 0.934 86 E CB 0.424 30.273 29.700 0.249 0.000 0.943 86 E HN 0.245 nan 8.360 nan 0.000 0.444 87 R N 2.631 122.977 120.500 -0.258 0.000 2.310 87 R HA 0.355 4.696 4.340 0.001 0.000 0.324 87 R C -0.903 175.097 176.300 -0.501 0.000 0.955 87 R CA -0.337 55.680 56.100 -0.137 0.000 0.830 87 R CB 0.850 31.099 30.300 -0.085 0.000 1.154 87 R HN 0.504 nan 8.270 nan 0.000 0.458 88 W N 0.508 121.871 121.300 0.105 0.000 3.429 88 W HA 0.318 4.977 4.660 -0.001 0.000 0.355 88 W C 0.057 176.674 176.519 0.163 0.000 1.131 88 W CA -0.692 56.571 57.345 -0.137 0.000 1.031 88 W CB 0.777 29.871 29.460 -0.609 0.000 1.534 88 W HN 0.336 nan 8.180 nan 0.000 0.605 89 D N -0.273 120.402 120.400 0.459 0.000 2.475 89 D HA 0.659 5.300 4.640 0.001 0.000 0.286 89 D C -0.821 175.544 176.300 0.109 0.000 1.205 89 D CA -0.182 53.942 54.000 0.207 0.000 1.092 89 D CB 0.345 41.227 40.800 0.138 0.000 1.147 89 D HN 0.316 nan 8.370 nan 0.000 0.575 90 A N -0.519 122.193 122.820 -0.180 0.000 2.486 90 A HA 0.575 4.896 4.320 0.001 0.000 0.300 90 A C -1.845 175.481 177.584 -0.430 0.000 1.048 90 A CA -0.585 51.379 52.037 -0.122 0.000 0.696 90 A CB 0.810 19.780 19.000 -0.050 0.000 1.278 90 A HN 0.442 nan 8.150 nan 0.000 0.405 91 Y N 0.652 120.992 120.300 0.066 0.000 2.334 91 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 91 Y C 0.277 176.115 175.900 -0.103 0.000 0.960 91 Y CA -0.345 57.761 58.100 0.010 0.000 1.164 91 Y CB 1.671 40.183 38.460 0.086 0.000 1.155 91 Y HN 0.726 nan 8.280 nan 0.000 0.478 92 c N 3.208 121.661 118.600 -0.245 0.000 2.397 92 c HA 0.432 5.003 4.570 0.001 0.000 0.343 92 c C -0.714 173.220 174.090 -0.259 0.000 1.188 92 c CA -1.084 55.019 56.329 -0.377 0.000 1.992 92 c CB 0.489 42.474 42.510 -0.874 0.000 2.358 92 c HN 0.729 nan 8.230 nan 0.000 0.518 93 Y N 3.109 123.308 120.300 -0.169 0.000 2.331 93 Y HA 0.548 5.098 4.550 0.001 0.000 0.334 93 Y C -0.418 175.508 175.900 0.043 0.000 0.960 93 Y CA -0.598 57.469 58.100 -0.054 0.000 1.130 93 Y CB 0.740 39.191 38.460 -0.015 0.000 1.164 93 Y HN 0.729 nan 8.280 nan 0.000 0.458 94 N N 8.582 126.983 118.700 -0.499 0.000 2.558 94 N HA 0.321 5.062 4.740 0.001 0.000 0.285 94 N C -2.474 172.640 175.510 -0.659 0.000 1.112 94 N CA -2.156 50.611 53.050 -0.470 0.000 0.857 94 N CB 2.353 40.842 38.487 0.002 0.000 1.376 94 N HN 0.346 nan 8.380 nan 0.000 0.526 95 P HA -0.113 nan 4.420 nan 0.000 0.219 95 P C -0.097 176.983 177.300 -0.367 0.000 1.146 95 P CA 1.251 63.979 63.100 -0.619 0.000 0.808 95 P CB 0.212 31.614 31.700 -0.496 0.000 0.779 96 H N 0.000 118.992 119.070 -0.130 0.000 2.539 96 H HA 0.000 4.556 4.556 0.001 0.000 0.296 96 H CA 0.000 56.004 56.048 -0.074 0.000 1.023 96 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496