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 1fbz_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS FCLSVRDFDQ DATA SEQUENCE NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA SDGLCTRLSR DATA SEQUENCE PCQT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.558 176.600 -0.070 0.000 1.382 1 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 1 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 2 P HA -0.231 nan 4.420 nan 0.000 0.218 2 P C -0.816 176.461 177.300 -0.039 0.000 1.152 2 P CA 0.937 64.043 63.100 0.009 0.000 0.857 2 P CB 0.456 32.166 31.700 0.017 0.000 0.787 3 E N -5.771 114.213 120.200 -0.359 0.000 3.117 3 E HA 0.329 nan 4.350 nan 0.000 0.262 3 E C -1.445 174.553 176.600 -1.003 0.000 1.202 3 E CA -2.417 53.344 56.400 -1.064 0.000 0.853 3 E CB -0.882 27.837 29.700 -1.635 0.000 1.426 3 E HN 0.141 8.301 8.360 -0.301 0.020 0.387 4 P HA -0.087 nan 4.420 nan 0.000 0.237 4 P C -1.004 176.147 177.300 -0.248 0.000 1.178 4 P CA 1.626 64.520 63.100 -0.344 0.000 0.766 4 P CB -0.174 31.468 31.700 -0.097 0.000 0.876 5 W N -6.697 114.521 121.300 -0.137 0.000 2.704 5 W HA 0.076 nan 4.660 nan 0.000 0.266 5 W C -0.973 175.538 176.519 -0.015 0.000 1.266 5 W CA -2.531 54.673 57.345 -0.235 0.000 1.377 5 W CB -0.210 28.871 29.460 -0.631 0.000 1.082 5 W HN -0.684 6.646 8.180 -1.276 0.085 0.608 6 F N 3.267 122.928 119.950 -0.483 0.000 2.662 6 F HA -0.026 nan 4.527 nan 0.000 0.343 6 F C -1.270 174.361 175.800 -0.282 0.000 1.302 6 F CA -1.441 56.370 58.000 -0.314 0.000 1.142 6 F CB -2.032 36.539 39.000 -0.716 0.000 1.524 6 F HN -0.662 6.944 8.300 -0.973 0.110 0.668 7 F N 8.653 128.526 119.950 -0.129 0.000 2.660 7 F HA 0.074 nan 4.527 nan 0.000 0.342 7 F C 0.246 175.874 175.800 -0.287 0.000 1.195 7 F CA -1.288 56.594 58.000 -0.196 0.000 1.300 7 F CB -1.313 37.633 39.000 -0.091 0.000 1.616 7 F HN 0.043 8.528 8.300 0.358 0.030 0.592 8 K N 2.886 122.935 120.400 -0.584 0.000 2.052 8 K HA -0.457 nan 4.320 nan 0.000 0.215 8 K C 0.732 177.205 176.600 -0.211 0.000 1.053 8 K CA 3.667 59.566 56.287 -0.646 0.000 0.934 8 K CB -0.090 31.778 32.500 -1.053 0.000 0.717 8 K HN -0.586 7.080 8.250 -0.860 0.068 0.450 9 N N -2.865 115.744 118.700 -0.151 0.000 2.313 9 N HA -0.049 nan 4.740 nan 0.000 0.207 9 N C -0.283 175.218 175.510 -0.015 0.000 1.141 9 N CA -0.293 52.719 53.050 -0.064 0.000 0.830 9 N CB -0.745 37.706 38.487 -0.061 0.000 1.008 9 N HN 0.014 8.281 8.380 -0.188 0.000 0.481 10 L N 1.936 123.168 121.223 0.015 0.000 2.371 10 L HA 0.047 nan 4.340 nan 0.000 0.272 10 L C -0.968 175.908 176.870 0.011 0.000 1.124 10 L CA 0.008 54.868 54.840 0.033 0.000 0.816 10 L CB 1.263 43.364 42.059 0.069 0.000 1.129 10 L HN -0.766 7.389 8.230 0.013 0.083 0.448 11 S N 0.645 116.343 115.700 -0.004 0.000 2.632 11 S HA 0.131 nan 4.470 nan 0.000 0.271 11 S C 0.778 175.360 174.600 -0.031 0.000 1.260 11 S CA -0.659 57.528 58.200 -0.021 0.000 1.010 11 S CB 2.008 65.194 63.200 -0.024 0.000 0.965 11 S HN -0.101 8.208 8.310 -0.003 0.000 0.534 12 R N 2.714 123.171 120.500 -0.072 0.000 2.143 12 R HA -0.438 nan 4.340 nan 0.000 0.239 12 R C 2.078 178.349 176.300 -0.050 0.000 1.126 12 R CA 3.824 59.842 56.100 -0.137 0.000 0.927 12 R CB -0.448 29.730 30.300 -0.203 0.000 0.860 12 R HN 0.237 8.741 8.270 -0.076 -0.279 0.433 13 K N -1.751 118.626 120.400 -0.038 0.000 2.074 13 K HA -0.328 nan 4.320 nan 0.000 0.209 13 K C 2.354 178.951 176.600 -0.005 0.000 1.048 13 K CA 3.275 59.555 56.287 -0.011 0.000 0.926 13 K CB -0.461 32.030 32.500 -0.016 0.000 0.713 13 K HN 0.100 8.319 8.250 -0.052 0.000 0.444 14 D N -1.235 119.156 120.400 -0.014 0.000 2.264 14 D HA -0.170 nan 4.640 nan 0.000 0.208 14 D C 2.165 178.444 176.300 -0.036 0.000 0.966 14 D CA 2.935 56.922 54.000 -0.022 0.000 0.864 14 D CB -0.451 40.339 40.800 -0.018 0.000 0.933 14 D HN -0.553 7.734 8.370 -0.017 0.073 0.499 15 A N 0.169 122.983 122.820 -0.009 0.000 1.854 15 A HA -0.241 nan 4.320 nan 0.000 0.214 15 A C 1.709 179.295 177.584 0.003 0.000 1.192 15 A CA 3.200 55.234 52.037 -0.005 0.000 0.611 15 A CB -0.586 18.469 19.000 0.091 0.000 0.832 15 A HN 0.138 8.148 8.150 0.005 0.143 0.442 16 E N -1.086 119.155 120.200 0.067 0.000 2.023 16 E HA -0.481 nan 4.350 nan 0.000 0.196 16 E C 2.673 179.269 176.600 -0.008 0.000 1.003 16 E CA 3.524 59.952 56.400 0.048 0.000 0.809 16 E CB -0.263 29.488 29.700 0.086 0.000 0.755 16 E HN -0.394 8.024 8.360 0.097 0.000 0.449 17 R N -2.051 118.441 120.500 -0.013 0.000 2.105 17 R HA -0.327 nan 4.340 nan 0.000 0.239 17 R C 2.369 178.638 176.300 -0.053 0.000 1.135 17 R CA 2.855 58.938 56.100 -0.029 0.000 0.967 17 R CB -0.318 29.967 30.300 -0.025 0.000 0.861 17 R HN -0.427 7.842 8.270 -0.002 0.000 0.442 18 Q N -0.827 118.924 119.800 -0.083 0.000 2.049 18 Q HA -0.163 nan 4.340 nan 0.000 0.198 18 Q C 2.276 178.196 176.000 -0.134 0.000 0.971 18 Q CA 2.544 58.266 55.803 -0.135 0.000 0.833 18 Q CB -0.010 28.585 28.738 -0.238 0.000 0.896 18 Q HN -0.617 7.496 8.270 -0.077 0.111 0.434 19 L N -0.559 120.593 121.223 -0.118 0.000 2.017 19 L HA -0.331 nan 4.340 nan 0.000 0.208 19 L C 1.215 178.047 176.870 -0.064 0.000 1.073 19 L CA 3.062 57.849 54.840 -0.089 0.000 0.745 19 L CB 0.205 42.228 42.059 -0.059 0.000 0.894 19 L HN -0.072 8.095 8.230 -0.106 0.000 0.432 20 L N -6.197 114.994 121.223 -0.054 0.000 2.737 20 L HA -0.135 nan 4.340 nan 0.000 0.246 20 L C -0.380 176.465 176.870 -0.041 0.000 1.153 20 L CA 0.077 54.890 54.840 -0.045 0.000 0.920 20 L CB -1.339 40.699 42.059 -0.035 0.000 1.090 20 L HN -0.558 7.642 8.230 -0.051 0.000 0.430 21 A N -0.911 121.881 122.820 -0.047 0.000 2.306 21 A HA 0.457 nan 4.320 nan 0.000 0.330 21 A C -2.712 174.853 177.584 -0.032 0.000 1.146 21 A CA -2.928 49.085 52.037 -0.039 0.000 0.827 21 A CB -0.113 18.859 19.000 -0.047 0.000 1.178 21 A HN -0.619 7.279 8.150 -0.059 0.217 0.490 22 P HA -0.291 nan 4.420 nan 0.000 0.267 22 P C -0.022 177.272 177.300 -0.010 0.000 1.175 22 P CA 1.626 64.718 63.100 -0.013 0.000 0.763 22 P CB 0.263 31.958 31.700 -0.008 0.000 0.795 23 G N 1.614 110.412 108.800 -0.003 0.000 2.176 23 G HA2 -0.270 nan 3.960 nan 0.000 0.253 23 G HA3 -0.270 nan 3.960 nan 0.000 0.253 23 G C -0.687 174.218 174.900 0.007 0.000 0.979 23 G CA -0.161 44.943 45.100 0.006 0.000 0.641 23 G HN 0.356 8.645 8.290 -0.002 0.000 0.530 24 N N -0.577 118.120 118.700 -0.006 0.000 2.457 24 N HA 0.565 nan 4.740 nan 0.000 0.290 24 N C -1.142 174.354 175.510 -0.022 0.000 1.232 24 N CA -0.574 52.472 53.050 -0.006 0.000 0.852 24 N CB 3.289 41.763 38.487 -0.022 0.000 1.313 24 N HN -0.527 7.780 8.380 -0.014 0.064 0.522 25 T N -3.575 110.964 114.554 -0.025 0.000 2.647 25 T HA 0.254 nan 4.350 nan 0.000 0.302 25 T C -1.392 173.251 174.700 -0.096 0.000 1.389 25 T CA -0.716 61.334 62.100 -0.083 0.000 1.037 25 T CB 1.805 70.680 68.868 0.010 0.000 1.755 25 T HN 0.132 8.374 8.240 0.005 0.000 0.467 26 H N 3.333 122.432 119.070 0.049 0.000 3.004 26 H HA -0.233 nan 4.556 nan 0.000 0.316 26 H C 1.498 176.847 175.328 0.035 0.000 1.014 26 H CA 1.827 57.905 56.048 0.050 0.000 1.454 26 H CB -0.424 29.361 29.762 0.039 0.000 1.472 26 H HN 0.308 8.570 8.280 -0.030 0.000 0.571 27 G N 5.099 113.972 108.800 0.123 0.000 2.199 27 G HA2 -0.420 nan 3.960 nan 0.000 0.254 27 G HA3 -0.420 nan 3.960 nan 0.000 0.254 27 G C -0.185 174.776 174.900 0.102 0.000 0.982 27 G CA -0.228 44.904 45.100 0.054 0.000 0.632 27 G HN 0.350 8.712 8.290 0.120 0.000 0.529 28 S N 3.021 118.804 115.700 0.138 0.000 2.516 28 S HA 0.266 nan 4.470 nan 0.000 0.282 28 S C -1.330 173.448 174.600 0.297 0.000 1.286 28 S CA 1.724 60.052 58.200 0.213 0.000 1.066 28 S CB 0.552 63.812 63.200 0.099 0.000 0.884 28 S HN -0.439 7.744 8.310 0.093 0.182 0.491 29 F N 1.654 121.626 119.950 0.036 0.000 2.824 29 F HA 1.140 nan 4.527 nan 0.000 0.330 29 F C -2.944 172.932 175.800 0.127 0.000 1.175 29 F CA -2.240 55.788 58.000 0.046 0.000 0.974 29 F CB 3.528 42.538 39.000 0.016 0.000 1.430 29 F HN -0.001 8.726 8.300 0.713 0.000 0.507 30 L N -7.803 113.343 121.223 -0.127 0.000 2.794 30 L HA 0.622 nan 4.340 nan 0.000 0.261 30 L C -2.409 174.559 176.870 0.163 0.000 0.989 30 L CA -0.209 54.593 54.840 -0.062 0.000 0.900 30 L CB 3.621 45.727 42.059 0.079 0.000 1.473 30 L HN 0.157 8.496 8.230 0.181 0.000 0.414 31 I N 0.953 121.722 120.570 0.331 0.000 2.405 31 I HA 0.464 nan 4.170 nan 0.000 0.280 31 I C -1.196 175.204 176.117 0.471 0.000 1.027 31 I CA -0.592 60.944 61.300 0.393 0.000 1.161 31 I CB 0.339 38.560 38.000 0.367 0.000 1.300 31 I HN 0.199 8.567 8.210 0.457 0.116 0.463 32 R N 4.977 125.683 120.500 0.342 0.000 2.573 32 R HA 0.424 nan 4.340 nan 0.000 0.272 32 R C -1.002 175.510 176.300 0.353 0.000 1.009 32 R CA -2.794 53.460 56.100 0.257 0.000 1.059 32 R CB 1.915 32.310 30.300 0.159 0.000 1.112 32 R HN 0.426 8.877 8.270 0.301 0.000 0.517 33 E N 1.721 122.082 120.200 0.267 0.000 2.398 33 E HA -0.093 nan 4.350 nan 0.000 0.263 33 E C 0.064 176.691 176.600 0.045 0.000 1.046 33 E CA 0.137 56.644 56.400 0.177 0.000 0.908 33 E CB 0.881 30.613 29.700 0.053 0.000 0.963 33 E HN -0.349 8.092 8.360 0.135 0.000 0.431 34 S N 5.186 120.860 115.700 -0.044 0.000 2.552 34 S HA -0.144 nan 4.470 nan 0.000 0.289 34 S C -0.618 173.953 174.600 -0.048 0.000 1.304 34 S CA 1.307 59.484 58.200 -0.039 0.000 1.063 34 S CB 0.724 63.886 63.200 -0.064 0.000 0.848 34 S HN 0.325 8.540 8.310 -0.159 0.000 0.499 35 E N 5.926 126.096 120.200 -0.049 0.000 2.052 35 E HA -0.134 nan 4.350 nan 0.000 0.192 35 E C 1.015 177.585 176.600 -0.050 0.000 0.958 35 E CA 1.915 58.283 56.400 -0.053 0.000 0.835 35 E CB 0.125 29.784 29.700 -0.069 0.000 0.811 35 E HN 0.446 8.774 8.360 -0.053 0.000 0.462 36 S N -1.306 114.361 115.700 -0.054 0.000 2.380 36 S HA -0.276 nan 4.470 nan 0.000 0.229 36 S C 0.169 174.747 174.600 -0.037 0.000 1.043 36 S CA 1.866 60.040 58.200 -0.044 0.000 1.038 36 S CB 0.166 63.339 63.200 -0.045 0.000 0.872 36 S HN 0.215 8.486 8.310 -0.065 0.000 0.456 37 T N -4.916 109.614 114.554 -0.040 0.000 2.735 37 T HA 0.183 nan 4.350 nan 0.000 0.262 37 T C -2.029 172.641 174.700 -0.050 0.000 0.955 37 T CA -2.293 59.784 62.100 -0.038 0.000 1.022 37 T CB 2.716 71.564 68.868 -0.034 0.000 1.455 37 T HN -0.225 7.986 8.240 -0.044 0.003 0.583 38 A N 0.113 122.900 122.820 -0.055 0.000 2.566 38 A HA 0.249 nan 4.320 nan 0.000 0.292 38 A C -0.692 176.837 177.584 -0.093 0.000 1.112 38 A CA -0.163 51.829 52.037 -0.076 0.000 0.707 38 A CB 1.356 20.323 19.000 -0.055 0.000 1.302 38 A HN -0.209 7.913 8.150 -0.046 0.000 0.409 39 G N 0.003 108.717 108.800 -0.143 0.000 2.317 39 G HA2 -0.325 nan 3.960 nan 0.000 0.227 39 G HA3 -0.325 nan 3.960 nan 0.000 0.227 39 G C -0.136 174.621 174.900 -0.240 0.000 1.042 39 G CA 0.282 45.294 45.100 -0.148 0.000 0.623 39 G HN 0.230 8.420 8.290 -0.166 0.000 0.509 40 S N 2.016 117.578 115.700 -0.230 0.000 2.690 40 S HA 0.572 nan 4.470 nan 0.000 0.291 40 S C -1.719 172.677 174.600 -0.340 0.000 1.138 40 S CA -0.409 57.678 58.200 -0.188 0.000 1.013 40 S CB 2.001 65.177 63.200 -0.040 0.000 1.053 40 S HN -0.678 7.443 8.310 -0.172 0.086 0.539 41 F N -0.052 119.982 119.950 0.139 0.000 2.509 41 F HA 0.657 nan 4.527 nan 0.000 0.334 41 F C -0.921 174.940 175.800 0.101 0.000 1.060 41 F CA -0.989 57.093 58.000 0.136 0.000 0.997 41 F CB 3.271 42.354 39.000 0.138 0.000 1.271 41 F HN -0.475 7.990 8.300 0.276 0.000 0.488 42 C N -0.388 119.117 119.300 0.342 0.000 2.609 42 C HA 0.739 nan 4.460 nan 0.000 0.313 42 C C -2.122 173.024 174.990 0.261 0.000 1.175 42 C CA -0.843 58.319 59.018 0.239 0.000 1.434 42 C CB 2.832 30.676 27.740 0.173 0.000 2.005 42 C HN 0.892 9.395 8.230 0.454 0.000 0.471 43 L N 3.638 125.001 121.223 0.234 0.000 2.262 43 L HA 0.523 nan 4.340 nan 0.000 0.288 43 L C -2.144 174.881 176.870 0.257 0.000 1.035 43 L CA -1.007 53.969 54.840 0.227 0.000 0.820 43 L CB 1.907 44.042 42.059 0.127 0.000 1.204 43 L HN 1.030 9.290 8.230 0.225 0.106 0.424 44 S N 8.310 124.158 115.700 0.246 0.000 2.442 44 S HA 0.614 nan 4.470 nan 0.000 0.297 44 S C -2.270 172.399 174.600 0.116 0.000 1.131 44 S CA 0.077 58.361 58.200 0.140 0.000 1.092 44 S CB 1.008 64.329 63.200 0.202 0.000 0.998 44 S HN 0.745 9.205 8.310 0.250 0.000 0.478 45 V N 4.982 124.919 119.914 0.038 0.000 2.577 45 V HA 0.513 nan 4.120 nan 0.000 0.303 45 V C -2.253 173.852 176.094 0.017 0.000 1.042 45 V CA -1.944 60.403 62.300 0.078 0.000 0.872 45 V CB 3.782 35.652 31.823 0.078 0.000 0.998 45 V HN 0.864 9.017 8.190 -0.062 0.000 0.423 46 R N 8.462 128.978 120.500 0.027 0.000 2.543 46 R HA 0.222 nan 4.340 nan 0.000 0.277 46 R C -2.156 174.166 176.300 0.036 0.000 1.074 46 R CA 0.624 56.722 56.100 -0.003 0.000 1.076 46 R CB 1.371 31.653 30.300 -0.030 0.000 0.993 46 R HN 0.563 8.867 8.270 0.058 0.000 0.459 47 D N 3.557 123.989 120.400 0.053 0.000 2.609 47 D HA 0.176 nan 4.640 nan 0.000 0.239 47 D C -2.308 174.143 176.300 0.252 0.000 1.229 47 D CA -1.249 52.857 54.000 0.177 0.000 0.808 47 D CB 3.983 44.863 40.800 0.134 0.000 1.448 47 D HN 0.194 8.474 8.370 0.016 0.099 0.433 48 F N 1.074 121.209 119.950 0.309 0.000 2.438 48 F HA 0.079 nan 4.527 nan 0.000 0.356 48 F C -1.472 174.392 175.800 0.106 0.000 1.099 48 F CA 0.515 58.665 58.000 0.250 0.000 1.185 48 F CB 1.083 40.200 39.000 0.196 0.000 1.115 48 F HN 0.110 8.809 8.300 0.666 0.000 0.526 49 D N 7.972 128.001 120.400 -0.619 0.000 2.476 49 D HA 0.239 nan 4.640 nan 0.000 0.251 49 D C -0.111 175.789 176.300 -0.666 0.000 1.291 49 D CA -1.609 52.108 54.000 -0.472 0.000 0.939 49 D CB 1.361 42.039 40.800 -0.204 0.000 1.221 49 D HN -0.622 7.212 8.370 -0.702 0.115 0.567 50 Q N 4.595 124.012 119.800 -0.638 0.000 2.274 50 Q HA -0.462 nan 4.340 nan 0.000 0.217 50 Q C 0.687 176.550 176.000 -0.228 0.000 1.008 50 Q CA 2.944 58.520 55.803 -0.379 0.000 0.925 50 Q CB -0.473 28.203 28.738 -0.104 0.000 0.957 50 Q HN 0.540 8.506 8.270 -0.507 0.000 0.416 51 N N -0.988 117.603 118.700 -0.182 0.000 2.093 51 N HA -0.204 nan 4.740 nan 0.000 0.191 51 N C 0.541 175.986 175.510 -0.109 0.000 1.062 51 N CA 1.909 54.893 53.050 -0.110 0.000 0.854 51 N CB 0.243 38.682 38.487 -0.081 0.000 1.043 51 N HN -0.245 8.150 8.380 -0.191 -0.130 0.438 52 Q N 0.147 119.879 119.800 -0.114 0.000 2.212 52 Q HA 0.064 nan 4.340 nan 0.000 0.213 52 Q C 0.838 176.774 176.000 -0.107 0.000 0.874 52 Q CA -0.996 54.756 55.803 -0.086 0.000 0.965 52 Q CB -0.402 28.300 28.738 -0.060 0.000 1.074 52 Q HN -0.105 8.093 8.270 -0.121 0.000 0.473 53 G N 2.750 111.432 108.800 -0.196 0.000 2.611 53 G HA2 -0.513 nan 3.960 nan 0.000 0.301 53 G HA3 -0.513 nan 3.960 nan 0.000 0.301 53 G C -0.928 173.892 174.900 -0.133 0.000 1.233 53 G CA 0.028 44.996 45.100 -0.219 0.000 0.993 53 G HN 0.027 8.074 8.290 -0.248 0.094 0.553 54 E N 3.853 124.043 120.200 -0.016 0.000 2.493 54 E HA -0.069 nan 4.350 nan 0.000 0.255 54 E C -0.183 176.396 176.600 -0.035 0.000 0.999 54 E CA 0.604 56.996 56.400 -0.014 0.000 0.934 54 E CB -0.177 29.505 29.700 -0.031 0.000 0.940 54 E HN -0.068 8.305 8.360 0.021 0.000 0.473 55 V N -1.363 118.532 119.914 -0.031 0.000 3.105 55 V HA 0.502 nan 4.120 nan 0.000 0.311 55 V C -2.260 173.810 176.094 -0.039 0.000 1.287 55 V CA -2.387 59.892 62.300 -0.034 0.000 1.066 55 V CB 4.085 35.885 31.823 -0.037 0.000 1.105 55 V HN 0.646 8.828 8.190 -0.014 0.000 0.462 56 V N -0.435 119.443 119.914 -0.059 0.000 2.760 56 V HA 0.479 nan 4.120 nan 0.000 0.309 56 V C -0.703 175.259 176.094 -0.220 0.000 1.077 56 V CA -0.938 61.288 62.300 -0.123 0.000 0.910 56 V CB 2.127 33.880 31.823 -0.116 0.000 1.008 56 V HN 0.077 8.239 8.190 -0.048 0.000 0.424 57 K N 3.713 123.943 120.400 -0.283 0.000 2.385 57 K HA 0.467 nan 4.320 nan 0.000 0.248 57 K C -1.911 174.410 176.600 -0.465 0.000 0.955 57 K CA -1.732 54.380 56.287 -0.292 0.000 0.816 57 K CB 4.157 36.618 32.500 -0.064 0.000 1.250 57 K HN 0.476 8.602 8.250 -0.206 0.000 0.434 58 H N 0.400 119.448 119.070 -0.036 0.000 2.489 58 H HA 0.567 nan 4.556 nan 0.000 0.343 58 H C -0.814 174.418 175.328 -0.160 0.000 1.086 58 H CA -0.962 55.082 56.048 -0.006 0.000 1.198 58 H CB 1.632 31.387 29.762 -0.011 0.000 1.490 58 H HN 0.227 8.419 8.280 -0.147 0.000 0.504 59 Y N 3.670 124.020 120.300 0.083 0.000 2.328 59 Y HA 0.061 nan 4.550 nan 0.000 0.337 59 Y C -1.272 174.652 175.900 0.040 0.000 0.966 59 Y CA -1.172 56.943 58.100 0.025 0.000 1.136 59 Y CB 2.240 40.665 38.460 -0.058 0.000 1.170 59 Y HN 0.973 9.342 8.280 0.330 0.110 0.470 60 K N 5.811 126.277 120.400 0.110 0.000 2.349 60 K HA 0.119 nan 4.320 nan 0.000 0.289 60 K C -0.401 176.238 176.600 0.066 0.000 1.064 60 K CA -0.359 55.975 56.287 0.078 0.000 0.947 60 K CB -0.038 32.479 32.500 0.028 0.000 1.007 60 K HN 0.517 8.796 8.250 0.048 0.000 0.478 61 I N 9.646 130.270 120.570 0.091 0.000 2.241 61 I HA -0.025 nan 4.170 nan 0.000 0.294 61 I C -0.899 175.245 176.117 0.045 0.000 1.145 61 I CA -0.648 60.701 61.300 0.082 0.000 1.261 61 I CB -0.751 37.348 38.000 0.165 0.000 1.475 61 I HN 0.722 8.917 8.210 0.132 0.094 0.533 62 R N 5.043 125.415 120.500 -0.214 0.000 2.537 62 R HA -0.137 nan 4.340 nan 0.000 0.280 62 R C -0.988 175.193 176.300 -0.198 0.000 1.058 62 R CA -0.216 55.712 56.100 -0.286 0.000 1.057 62 R CB 0.360 30.352 30.300 -0.512 0.000 0.973 62 R HN -0.521 7.552 8.270 -0.328 0.000 0.438 63 N N 2.592 121.298 118.700 0.010 0.000 2.488 63 N HA -0.029 nan 4.740 nan 0.000 0.274 63 N C -0.764 174.799 175.510 0.088 0.000 1.111 63 N CA 0.481 53.566 53.050 0.058 0.000 0.974 63 N CB 0.649 39.168 38.487 0.054 0.000 1.089 63 N HN 0.269 8.658 8.380 0.015 0.000 0.465 64 L N 5.039 126.315 121.223 0.089 0.000 2.464 64 L HA 0.050 nan 4.340 nan 0.000 0.264 64 L C 1.314 178.208 176.870 0.040 0.000 1.199 64 L CA 0.195 55.128 54.840 0.155 0.000 0.818 64 L CB 0.906 43.027 42.059 0.103 0.000 1.102 64 L HN 0.081 8.171 8.230 -0.032 0.121 0.473 65 D N 2.730 123.154 120.400 0.041 0.000 2.092 65 D HA -0.225 nan 4.640 nan 0.000 0.193 65 D C 0.369 176.662 176.300 -0.012 0.000 0.994 65 D CA 3.078 57.086 54.000 0.013 0.000 0.828 65 D CB -0.288 40.518 40.800 0.010 0.000 0.963 65 D HN 0.523 8.925 8.370 0.053 0.000 0.450 66 N N -3.067 115.620 118.700 -0.021 0.000 2.575 66 N HA -0.158 nan 4.740 nan 0.000 0.192 66 N C -0.041 175.436 175.510 -0.055 0.000 1.200 66 N CA 0.156 53.188 53.050 -0.029 0.000 0.897 66 N CB 0.256 38.728 38.487 -0.024 0.000 0.990 66 N HN 0.064 8.434 8.380 -0.017 0.000 0.449 67 G N -1.576 107.167 108.800 -0.094 0.000 2.195 67 G HA2 -0.286 nan 3.960 nan 0.000 0.224 67 G HA3 -0.286 nan 3.960 nan 0.000 0.224 67 G C -0.019 174.635 174.900 -0.410 0.000 0.990 67 G CA -0.389 44.602 45.100 -0.182 0.000 0.639 67 G HN -0.218 7.811 8.290 -0.077 0.215 0.514 68 G N -0.708 107.921 108.800 -0.285 0.000 2.479 68 G HA2 0.327 nan 3.960 nan 0.000 0.275 68 G HA3 0.327 nan 3.960 nan 0.000 0.275 68 G C -2.208 172.370 174.900 -0.537 0.000 1.421 68 G CA -0.698 44.218 45.100 -0.306 0.000 1.059 68 G HN -0.516 7.630 8.290 -0.146 0.057 0.535 69 F N -2.766 117.326 119.950 0.237 0.000 2.643 69 F HA 0.782 nan 4.527 nan 0.000 0.314 69 F C -2.040 173.998 175.800 0.397 0.000 1.096 69 F CA -0.942 57.208 58.000 0.251 0.000 0.953 69 F CB 4.895 44.013 39.000 0.197 0.000 1.345 69 F HN 0.506 8.996 8.300 0.317 0.000 0.468 70 Y N -7.530 113.023 120.300 0.423 0.000 2.452 70 Y HA 0.168 nan 4.550 nan 0.000 0.323 70 Y C -2.227 173.838 175.900 0.276 0.000 1.244 70 Y CA -0.263 58.041 58.100 0.340 0.000 1.158 70 Y CB 1.125 39.668 38.460 0.139 0.000 1.332 70 Y HN 0.016 8.429 8.280 0.222 0.000 0.456 71 I N 1.336 122.115 120.570 0.348 0.000 2.731 71 I HA 0.022 nan 4.170 nan 0.000 0.260 71 I C -0.001 176.321 176.117 0.342 0.000 1.138 71 I CA 1.382 62.799 61.300 0.195 0.000 1.461 71 I CB 0.716 38.751 38.000 0.058 0.000 1.128 71 I HN 0.315 8.849 8.210 0.540 0.000 0.438 72 S N -0.436 115.547 115.700 0.472 0.000 2.473 72 S HA 0.347 nan 4.470 nan 0.000 0.307 72 S C -1.708 173.083 174.600 0.319 0.000 1.094 72 S CA -3.367 55.059 58.200 0.377 0.000 1.070 72 S CB 2.390 65.756 63.200 0.277 0.000 1.019 72 S HN -0.585 8.035 8.310 0.517 0.000 0.480 73 P HA 0.034 nan 4.420 nan 0.000 0.236 73 P C -0.539 176.622 177.300 -0.231 0.000 1.172 73 P CA 0.838 63.753 63.100 -0.308 0.000 0.759 73 P CB -0.227 31.350 31.700 -0.204 0.000 0.843 74 R N -0.683 119.758 120.500 -0.099 0.000 2.055 74 R HA -0.133 nan 4.340 nan 0.000 0.226 74 R C 0.409 176.591 176.300 -0.197 0.000 1.135 74 R CA 1.839 57.873 56.100 -0.110 0.000 0.959 74 R CB 0.317 30.594 30.300 -0.040 0.000 0.854 74 R HN -0.363 7.812 8.270 -0.005 0.093 0.431 75 I N -1.832 118.587 120.570 -0.251 0.000 2.339 75 I HA 0.204 nan 4.170 nan 0.000 0.290 75 I C -1.117 174.579 176.117 -0.702 0.000 0.994 75 I CA -1.469 59.507 61.300 -0.540 0.000 1.191 75 I CB 0.643 38.192 38.000 -0.752 0.000 1.343 75 I HN -0.736 7.391 8.210 -0.139 0.000 0.458 76 T N 1.225 115.385 114.554 -0.657 0.000 3.155 76 T HA 0.262 nan 4.350 nan 0.000 0.384 76 T C -0.260 174.225 174.700 -0.358 0.000 1.351 76 T CA -1.357 60.508 62.100 -0.393 0.000 1.198 76 T CB -0.349 68.381 68.868 -0.231 0.000 1.106 76 T HN 0.039 7.944 8.240 -0.560 0.000 0.564 77 F N 5.145 125.170 119.950 0.126 0.000 2.545 77 F HA 0.157 nan 4.527 nan 0.000 0.348 77 F C 0.135 176.038 175.800 0.172 0.000 1.163 77 F CA -2.498 55.578 58.000 0.127 0.000 1.331 77 F CB -0.373 38.709 39.000 0.137 0.000 1.138 77 F HN -0.226 7.669 8.300 -0.676 0.000 0.602 78 P HA 0.021 nan 4.420 nan 0.000 0.222 78 P C -0.873 176.626 177.300 0.332 0.000 1.153 78 P CA 1.510 64.741 63.100 0.219 0.000 0.798 78 P CB 0.215 32.010 31.700 0.159 0.000 0.796 79 G N -3.201 105.868 108.800 0.448 0.000 2.695 79 G HA2 0.111 nan 3.960 nan 0.000 0.290 79 G HA3 0.111 nan 3.960 nan 0.000 0.290 79 G C -0.635 174.403 174.900 0.231 0.000 1.410 79 G CA -1.105 44.309 45.100 0.523 0.000 0.844 79 G HN -0.663 7.870 8.290 0.405 0.000 0.478 80 L N -0.625 120.457 121.223 -0.234 0.000 2.353 80 L HA -0.303 nan 4.340 nan 0.000 0.220 80 L C 1.480 178.009 176.870 -0.569 0.000 1.133 80 L CA 2.299 56.741 54.840 -0.664 0.000 0.798 80 L CB -0.112 41.382 42.059 -0.942 0.000 0.922 80 L HN 0.579 8.709 8.230 -0.166 0.000 0.445 81 H N -0.802 118.177 119.070 -0.152 0.000 2.317 81 H HA -0.186 nan 4.556 nan 0.000 0.304 81 H C 2.398 177.639 175.328 -0.145 0.000 1.067 81 H CA 4.327 60.333 56.048 -0.071 0.000 1.352 81 H CB -0.291 29.527 29.762 0.094 0.000 1.398 81 H HN -0.091 8.220 8.280 0.153 0.060 0.510 82 E N -0.195 120.034 120.200 0.049 0.000 2.268 82 E HA -0.240 nan 4.350 nan 0.000 0.195 82 E C 1.732 178.079 176.600 -0.422 0.000 0.995 82 E CA 1.980 58.361 56.400 -0.032 0.000 0.836 82 E CB -0.974 28.826 29.700 0.166 0.000 0.763 82 E HN -0.274 8.176 8.360 0.150 0.000 0.491 83 L N -0.822 120.072 121.223 -0.549 0.000 2.005 83 L HA -0.284 nan 4.340 nan 0.000 0.207 83 L C 1.496 178.055 176.870 -0.518 0.000 1.072 83 L CA 3.441 57.730 54.840 -0.919 0.000 0.744 83 L CB 0.054 41.864 42.059 -0.414 0.000 0.895 83 L HN -0.524 7.501 8.230 -0.290 0.032 0.433 84 V N -1.761 117.871 119.914 -0.470 0.000 2.594 84 V HA -0.471 nan 4.120 nan 0.000 0.253 84 V C 2.240 178.164 176.094 -0.282 0.000 1.069 84 V CA 3.633 65.684 62.300 -0.414 0.000 1.082 84 V CB -0.915 30.524 31.823 -0.641 0.000 0.680 84 V HN -0.571 7.295 8.190 -0.540 0.000 0.469 85 R N -0.257 120.104 120.500 -0.232 0.000 2.055 85 R HA -0.362 nan 4.340 nan 0.000 0.228 85 R C 1.461 177.659 176.300 -0.170 0.000 1.143 85 R CA 3.475 59.490 56.100 -0.142 0.000 0.945 85 R CB -0.163 30.098 30.300 -0.065 0.000 0.841 85 R HN -0.299 7.671 8.270 -0.264 0.142 0.429 86 H N 0.053 118.918 119.070 -0.342 0.000 2.390 86 H HA -0.331 nan 4.556 nan 0.000 0.298 86 H C 2.643 177.707 175.328 -0.439 0.000 1.106 86 H CA 3.766 59.588 56.048 -0.377 0.000 1.297 86 H CB 0.232 29.705 29.762 -0.483 0.000 1.375 86 H HN -0.116 8.018 8.280 -0.244 0.000 0.509 87 Y N -4.975 115.216 120.300 -0.183 0.000 2.523 87 Y HA -0.048 nan 4.550 nan 0.000 0.279 87 Y C 1.493 177.213 175.900 -0.301 0.000 1.139 87 Y CA 2.405 60.373 58.100 -0.220 0.000 1.296 87 Y CB -0.164 38.145 38.460 -0.252 0.000 1.045 87 Y HN -0.306 7.876 8.280 -0.141 0.013 0.538 88 T N 2.825 117.263 114.554 -0.193 0.000 3.009 88 T HA -0.196 nan 4.350 nan 0.000 0.258 88 T C 1.054 175.658 174.700 -0.161 0.000 1.063 88 T CA 4.173 66.148 62.100 -0.209 0.000 1.139 88 T CB -0.411 68.345 68.868 -0.187 0.000 0.890 88 T HN -0.072 7.876 8.240 -0.197 0.174 0.471 89 N N 0.945 119.532 118.700 -0.187 0.000 2.331 89 N HA -0.160 nan 4.740 nan 0.000 0.180 89 N C -0.957 174.442 175.510 -0.185 0.000 1.019 89 N CA 1.591 54.534 53.050 -0.178 0.000 0.881 89 N CB 1.246 39.607 38.487 -0.211 0.000 0.972 89 N HN -0.398 7.851 8.380 -0.220 0.000 0.435 90 A N -2.966 119.721 122.820 -0.222 0.000 2.594 90 A HA 0.122 nan 4.320 nan 0.000 0.296 90 A C -1.336 176.183 177.584 -0.109 0.000 1.056 90 A CA -0.414 51.521 52.037 -0.170 0.000 0.693 90 A CB 1.121 20.003 19.000 -0.196 0.000 1.278 90 A HN -0.765 7.111 8.150 -0.260 0.118 0.408 91 S N -0.070 115.607 115.700 -0.038 0.000 2.370 91 S HA -0.294 nan 4.470 nan 0.000 0.226 91 S C 0.404 175.089 174.600 0.143 0.000 1.033 91 S CA 1.896 60.120 58.200 0.039 0.000 1.011 91 S CB 0.196 63.401 63.200 0.009 0.000 0.852 91 S HN 0.300 8.581 8.310 -0.049 0.000 0.457 92 D N 0.167 120.607 120.400 0.067 0.000 2.811 92 D HA -0.309 nan 4.640 nan 0.000 0.231 92 D C -0.635 175.781 176.300 0.192 0.000 1.157 92 D CA 0.475 54.546 54.000 0.118 0.000 0.716 92 D CB -1.176 39.704 40.800 0.133 0.000 1.077 92 D HN 0.239 8.606 8.370 0.007 0.007 0.428 93 G N -6.045 102.835 108.800 0.134 0.000 2.211 93 G HA2 -0.390 nan 3.960 nan 0.000 0.201 93 G HA3 -0.390 nan 3.960 nan 0.000 0.201 93 G C -0.835 174.126 174.900 0.101 0.000 0.997 93 G CA -0.515 44.663 45.100 0.130 0.000 0.652 93 G HN -0.435 7.891 8.290 0.095 0.021 0.500 94 L N -0.074 121.170 121.223 0.035 0.000 2.475 94 L HA 0.139 nan 4.340 nan 0.000 0.253 94 L C 0.815 177.675 176.870 -0.017 0.000 1.198 94 L CA -0.215 54.526 54.840 -0.165 0.000 0.814 94 L CB 1.180 43.038 42.059 -0.335 0.000 1.134 94 L HN -0.601 7.480 8.230 0.098 0.208 0.478 95 C N -4.179 115.143 119.300 0.035 0.000 2.432 95 C HA -0.041 nan 4.460 nan 0.000 0.282 95 C C -0.098 174.924 174.990 0.054 0.000 1.388 95 C CA 0.021 59.102 59.018 0.105 0.000 1.777 95 C CB -0.573 27.277 27.740 0.184 0.000 1.882 95 C HN 0.033 8.256 8.230 -0.012 0.000 0.520 96 T N -1.219 113.333 114.554 -0.004 0.000 2.733 96 T HA 0.080 nan 4.350 nan 0.000 0.312 96 T C -2.096 172.568 174.700 -0.060 0.000 1.590 96 T CA -0.965 61.132 62.100 -0.005 0.000 1.005 96 T CB 2.014 70.907 68.868 0.041 0.000 1.528 96 T HN -0.661 7.500 8.240 -0.068 0.039 0.496 97 R N 1.416 121.883 120.500 -0.055 0.000 2.441 97 R HA 0.105 nan 4.340 nan 0.000 0.284 97 R C 0.319 176.525 176.300 -0.158 0.000 1.070 97 R CA -0.087 55.956 56.100 -0.095 0.000 1.047 97 R CB 0.783 31.036 30.300 -0.077 0.000 1.016 97 R HN 0.270 8.521 8.270 -0.031 0.000 0.477 98 L N 7.173 128.228 121.223 -0.280 0.000 2.395 98 L HA 0.102 nan 4.340 nan 0.000 0.268 98 L C 0.552 177.211 176.870 -0.352 0.000 1.223 98 L CA -0.268 54.251 54.840 -0.535 0.000 1.093 98 L CB -2.219 39.232 42.059 -1.013 0.000 1.349 98 L HN 0.480 8.463 8.230 -0.244 0.101 0.427 99 S N 5.806 121.421 115.700 -0.143 0.000 2.380 99 S HA -0.250 nan 4.470 nan 0.000 0.217 99 S C -0.147 174.486 174.600 0.055 0.000 1.036 99 S CA 2.667 60.850 58.200 -0.029 0.000 1.050 99 S CB 0.357 63.574 63.200 0.027 0.000 1.016 99 S HN 0.037 8.188 8.310 -0.104 0.096 0.419 100 R N 0.841 121.443 120.500 0.170 0.000 2.771 100 R HA 0.592 nan 4.340 nan 0.000 0.274 100 R C -2.958 173.617 176.300 0.459 0.000 0.987 100 R CA -3.117 53.148 56.100 0.274 0.000 0.908 100 R CB 2.344 32.744 30.300 0.167 0.000 1.213 100 R HN -0.559 7.812 8.270 0.169 0.000 0.468 101 P HA 0.050 nan 4.420 nan 0.000 0.272 101 P C -1.044 176.330 177.300 0.124 0.000 1.223 101 P CA -0.075 63.126 63.100 0.168 0.000 0.784 101 P CB 0.401 32.206 31.700 0.175 0.000 0.923 102 C N 3.590 122.913 119.300 0.037 0.000 2.665 102 C HA -0.251 nan 4.460 nan 0.000 0.416 102 C C -0.016 175.015 174.990 0.069 0.000 1.305 102 C CA 0.412 59.426 59.018 -0.007 0.000 1.903 102 C CB -0.017 27.587 27.740 -0.226 0.000 2.704 102 C HN 0.341 8.525 8.230 -0.076 0.000 0.629 103 Q N 7.409 127.219 119.800 0.017 0.000 2.399 103 Q HA 0.325 nan 4.340 nan 0.000 0.276 103 Q C -1.557 174.454 176.000 0.018 0.000 1.098 103 Q CA -1.177 54.661 55.803 0.059 0.000 0.827 103 Q CB 4.494 33.262 28.738 0.049 0.000 1.386 103 Q HN 0.327 8.879 8.270 -0.027 -0.297 0.443 104 T N 0.000 114.589 114.554 0.059 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.122 62.100 0.036 0.000 1.349 104 T CB 0.000 68.900 68.868 0.054 0.000 0.612 104 T HN 0.000 8.293 8.240 0.089 0.000 0.658