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 3l8r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTEELQVAA FEIILNSGNA RSIVHEAFDA MREKNYILAE QKLQEANDEL DATA SEQUENCE LKAHQAQTDL LQEYASGTEI KIEIIMVHAQ DHLMTTMTLR EVAIEMLELY DATA SEQUENCE KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 N N 0.376 119.088 118.700 0.021 0.000 2.499 2 N HA 0.072 4.811 4.740 -0.003 0.000 0.182 2 N C 1.313 176.841 175.510 0.030 0.000 1.034 2 N CA 1.722 54.788 53.050 0.026 0.000 0.882 2 N CB 0.469 38.973 38.487 0.028 0.000 1.125 2 N HN 0.740 nan 8.380 nan 0.000 0.436 3 T N 0.619 115.190 114.554 0.028 0.000 2.833 3 T HA -0.074 4.275 4.350 -0.003 0.000 0.269 3 T C 1.198 175.920 174.700 0.036 0.000 1.054 3 T CA 1.195 63.315 62.100 0.032 0.000 1.135 3 T CB -0.039 68.846 68.868 0.029 0.000 0.869 3 T HN 0.231 nan 8.240 nan 0.000 0.466 4 E N 0.990 121.207 120.200 0.028 0.000 2.076 4 E HA -0.074 4.274 4.350 -0.003 0.000 0.190 4 E C 2.145 178.764 176.600 0.032 0.000 0.979 4 E CA 0.827 57.242 56.400 0.025 0.000 0.807 4 E CB -0.518 29.189 29.700 0.013 0.000 0.761 4 E HN 0.667 nan 8.360 nan 0.000 0.454 5 E N 0.866 121.085 120.200 0.031 0.000 2.085 5 E HA -0.135 4.214 4.350 -0.003 0.000 0.194 5 E C 2.230 178.858 176.600 0.047 0.000 0.994 5 E CA 0.729 57.150 56.400 0.034 0.000 0.801 5 E CB 0.001 29.718 29.700 0.029 0.000 0.743 5 E HN 0.171 nan 8.360 nan 0.000 0.453 6 L N 0.228 121.482 121.223 0.051 0.000 2.179 6 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 6 L C 2.482 179.400 176.870 0.081 0.000 1.096 6 L CA 0.756 55.631 54.840 0.058 0.000 0.779 6 L CB -0.186 41.904 42.059 0.050 0.000 0.922 6 L HN 0.118 nan 8.230 nan 0.000 0.443 7 Q N -0.599 119.258 119.800 0.094 0.000 2.119 7 Q HA -0.151 4.187 4.340 -0.003 0.000 0.201 7 Q C 2.367 178.485 176.000 0.196 0.000 0.972 7 Q CA 1.303 57.198 55.803 0.153 0.000 0.847 7 Q CB -0.080 28.732 28.738 0.124 0.000 0.903 7 Q HN 0.342 nan 8.270 nan 0.000 0.433 8 V N 0.866 120.850 119.914 0.115 0.000 2.307 8 V HA -0.260 3.858 4.120 -0.003 0.000 0.245 8 V C 2.255 178.424 176.094 0.125 0.000 1.045 8 V CA 1.732 64.096 62.300 0.107 0.000 1.024 8 V CB -1.000 30.852 31.823 0.048 0.000 0.651 8 V HN 0.391 nan 8.190 nan 0.000 0.449 9 A N 0.324 123.198 122.820 0.090 0.000 1.851 9 A HA -0.220 4.099 4.320 -0.003 0.000 0.216 9 A C 2.487 180.114 177.584 0.072 0.000 1.195 9 A CA 2.632 54.711 52.037 0.070 0.000 0.622 9 A CB -1.194 17.837 19.000 0.052 0.000 0.831 9 A HN 0.601 nan 8.150 nan 0.000 0.444 10 A N -1.137 121.727 122.820 0.074 0.000 1.881 10 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 10 A C 2.032 179.614 177.584 -0.003 0.000 1.215 10 A CA 2.078 54.133 52.037 0.029 0.000 0.648 10 A CB -1.100 17.920 19.000 0.034 0.000 0.832 10 A HN 0.537 nan 8.150 nan 0.000 0.455 11 F N -0.263 119.688 119.950 0.003 0.000 2.161 11 F HA -0.161 4.367 4.527 0.001 0.000 0.300 11 F C 2.419 178.207 175.800 -0.020 0.000 1.089 11 F CA 1.933 59.928 58.000 -0.009 0.000 1.282 11 F CB -0.267 38.731 39.000 -0.002 0.000 1.010 11 F HN 0.419 nan 8.300 nan 0.000 0.485 12 E N 0.565 120.862 120.200 0.161 0.000 2.049 12 E HA -0.253 4.095 4.350 -0.003 0.000 0.198 12 E C 2.286 178.901 176.600 0.025 0.000 1.007 12 E CA 1.849 58.298 56.400 0.081 0.000 0.809 12 E CB -0.277 29.461 29.700 0.064 0.000 0.749 12 E HN 0.396 nan 8.360 nan 0.000 0.450 13 I N 0.617 121.188 120.570 0.003 0.000 2.127 13 I HA -0.318 3.851 4.170 -0.003 0.000 0.241 13 I C 2.468 178.523 176.117 -0.103 0.000 1.075 13 I CA 1.101 62.384 61.300 -0.029 0.000 1.334 13 I CB -0.296 37.690 38.000 -0.023 0.000 1.040 13 I HN 0.191 nan 8.210 nan 0.000 0.405 14 I N 0.015 120.474 120.570 -0.186 0.000 2.142 14 I HA -0.300 3.869 4.170 -0.003 0.000 0.240 14 I C 2.426 178.373 176.117 -0.284 0.000 1.078 14 I CA 1.147 62.233 61.300 -0.357 0.000 1.343 14 I CB -0.281 37.444 38.000 -0.458 0.000 1.046 14 I HN 0.198 nan 8.210 nan 0.000 0.405 15 L N 0.568 121.721 121.223 -0.116 0.000 2.012 15 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 15 L C 2.276 179.115 176.870 -0.051 0.000 1.073 15 L CA 1.926 56.743 54.840 -0.039 0.000 0.748 15 L CB -1.712 40.380 42.059 0.056 0.000 0.891 15 L HN 0.364 nan 8.230 nan 0.000 0.431 16 N N -1.208 117.470 118.700 -0.037 0.000 2.216 16 N HA -0.122 4.617 4.740 -0.003 0.000 0.183 16 N C 2.059 177.556 175.510 -0.021 0.000 1.017 16 N CA 1.237 54.278 53.050 -0.015 0.000 0.861 16 N CB 0.110 38.600 38.487 0.005 0.000 0.986 16 N HN 0.209 nan 8.380 nan 0.000 0.428 17 S N 0.031 115.699 115.700 -0.054 0.000 2.382 17 S HA -0.051 4.418 4.470 -0.003 0.000 0.228 17 S C 1.917 176.542 174.600 0.041 0.000 1.027 17 S CA 1.473 59.676 58.200 0.005 0.000 0.991 17 S CB -0.436 62.800 63.200 0.061 0.000 0.823 17 S HN 0.473 nan 8.310 nan 0.000 0.469 18 G N 1.267 109.997 108.800 -0.116 0.000 2.408 18 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.217 18 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.217 18 G C 1.481 176.415 174.900 0.057 0.000 1.150 18 G CA 0.905 46.004 45.100 -0.003 0.000 0.776 18 G HN 0.548 nan 8.290 nan 0.000 0.542 19 N N 1.362 120.073 118.700 0.020 0.000 2.084 19 N HA -0.042 4.697 4.740 -0.003 0.000 0.190 19 N C 2.463 178.001 175.510 0.046 0.000 1.030 19 N CA 1.585 54.655 53.050 0.033 0.000 0.849 19 N CB -0.500 37.998 38.487 0.019 0.000 1.012 19 N HN 0.227 nan 8.380 nan 0.000 0.423 20 A N 0.762 123.608 122.820 0.043 0.000 1.908 20 A HA -0.139 4.180 4.320 -0.003 0.000 0.218 20 A C 2.329 179.946 177.584 0.055 0.000 1.181 20 A CA 1.373 53.431 52.037 0.035 0.000 0.627 20 A CB -0.627 18.389 19.000 0.027 0.000 0.818 20 A HN 0.346 nan 8.150 nan 0.000 0.445 21 R N 0.071 120.635 120.500 0.106 0.000 2.073 21 R HA -0.128 4.211 4.340 -0.003 0.000 0.234 21 R C 2.357 178.777 176.300 0.201 0.000 1.134 21 R CA 1.884 58.074 56.100 0.151 0.000 0.952 21 R CB -0.231 30.200 30.300 0.217 0.000 0.850 21 R HN 0.679 nan 8.270 nan 0.000 0.433 22 S N -0.237 115.567 115.700 0.173 0.000 2.489 22 S HA -0.007 4.462 4.470 -0.003 0.000 0.228 22 S C 1.880 176.560 174.600 0.133 0.000 0.995 22 S CA 0.446 58.757 58.200 0.185 0.000 0.934 22 S CB -0.155 63.115 63.200 0.117 0.000 0.771 22 S HN 0.242 nan 8.310 nan 0.000 0.522 23 I N 1.560 122.176 120.570 0.077 0.000 2.233 23 I HA -0.107 4.061 4.170 -0.003 0.000 0.243 23 I C 2.243 178.357 176.117 -0.005 0.000 1.093 23 I CA 0.755 62.075 61.300 0.033 0.000 1.380 23 I CB -0.478 37.529 38.000 0.012 0.000 1.067 23 I HN 0.146 nan 8.210 nan 0.000 0.413 24 V N 0.483 120.374 119.914 -0.038 0.000 2.469 24 V HA -0.323 3.796 4.120 -0.003 0.000 0.251 24 V C 2.449 178.441 176.094 -0.169 0.000 1.064 24 V CA 1.843 64.038 62.300 -0.176 0.000 1.066 24 V CB -1.040 30.665 31.823 -0.197 0.000 0.667 24 V HN 0.466 nan 8.190 nan 0.000 0.461 25 H N 0.046 119.172 119.070 0.093 0.000 2.395 25 H HA -0.067 4.488 4.556 -0.003 0.000 0.299 25 H C 2.421 177.833 175.328 0.140 0.000 1.070 25 H CA 1.565 57.738 56.048 0.207 0.000 1.356 25 H CB 0.088 29.953 29.762 0.172 0.000 1.401 25 H HN 0.572 nan 8.280 nan 0.000 0.524 26 E N 0.624 120.922 120.200 0.163 0.000 2.070 26 E HA -0.197 4.152 4.350 -0.003 0.000 0.197 26 E C 2.418 179.041 176.600 0.039 0.000 1.004 26 E CA 1.079 57.530 56.400 0.085 0.000 0.805 26 E CB -0.025 29.703 29.700 0.046 0.000 0.744 26 E HN 0.389 nan 8.360 nan 0.000 0.451 27 A N 0.769 123.566 122.820 -0.038 0.000 1.883 27 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 27 A C 1.996 179.532 177.584 -0.080 0.000 1.186 27 A CA 1.308 53.278 52.037 -0.113 0.000 0.624 27 A CB -1.018 17.845 19.000 -0.228 0.000 0.822 27 A HN 0.236 nan 8.150 nan 0.000 0.444 28 F N 0.504 120.450 119.950 -0.006 0.000 2.120 28 F HA -0.275 4.251 4.527 -0.003 0.000 0.300 28 F C 2.228 178.040 175.800 0.021 0.000 1.095 28 F CA 1.310 59.322 58.000 0.020 0.000 1.249 28 F CB -0.275 38.744 39.000 0.031 0.000 0.995 28 F HN 0.221 nan 8.300 nan 0.000 0.480 29 D N 0.264 120.799 120.400 0.224 0.000 2.149 29 D HA -0.187 4.452 4.640 -0.003 0.000 0.198 29 D C 2.211 178.536 176.300 0.041 0.000 0.990 29 D CA 1.408 55.481 54.000 0.121 0.000 0.839 29 D CB -0.559 40.302 40.800 0.102 0.000 0.948 29 D HN 0.299 nan 8.370 nan 0.000 0.460 30 A N 1.566 124.395 122.820 0.015 0.000 1.854 30 A HA -0.144 4.174 4.320 -0.003 0.000 0.214 30 A C 2.292 179.819 177.584 -0.095 0.000 1.192 30 A CA 1.977 53.992 52.037 -0.037 0.000 0.611 30 A CB -0.712 18.269 19.000 -0.031 0.000 0.832 30 A HN 0.309 nan 8.150 nan 0.000 0.442 31 M N -1.061 118.471 119.600 -0.114 0.000 2.144 31 M HA -0.192 4.286 4.480 -0.003 0.000 0.260 31 M C 2.064 177.996 176.300 -0.614 0.000 1.067 31 M CA 2.126 57.219 55.300 -0.345 0.000 1.095 31 M CB -0.729 31.613 32.600 -0.430 0.000 1.365 31 M HN 0.255 nan 8.290 nan 0.000 0.406 32 R N 0.866 121.207 120.500 -0.266 0.000 2.096 32 R HA -0.081 4.257 4.340 -0.003 0.000 0.240 32 R C 1.426 177.684 176.300 -0.071 0.000 1.139 32 R CA 1.459 57.516 56.100 -0.072 0.000 0.952 32 R CB -0.244 30.091 30.300 0.058 0.000 0.854 32 R HN 0.429 nan 8.270 nan 0.000 0.436 33 E N 0.810 120.955 120.200 -0.093 0.000 2.365 33 E HA -0.028 4.321 4.350 -0.003 0.000 0.188 33 E C 0.006 176.502 176.600 -0.173 0.000 1.102 33 E CA 0.158 56.503 56.400 -0.092 0.000 0.927 33 E CB 0.137 29.797 29.700 -0.068 0.000 1.073 33 E HN 0.265 nan 8.360 nan 0.000 0.467 34 K N -0.680 119.571 120.400 -0.250 0.000 3.445 34 K HA -0.271 4.047 4.320 -0.003 0.000 0.316 34 K C 0.366 176.464 176.600 -0.836 0.000 1.278 34 K CA 0.969 56.950 56.287 -0.509 0.000 0.976 34 K CB -2.028 30.291 32.500 -0.300 0.000 1.238 34 K HN 0.214 nan 8.250 nan 0.000 0.430 35 N N 0.579 119.003 118.700 -0.459 0.000 2.807 35 N HA 0.069 4.807 4.740 -0.003 0.000 0.259 35 N C 0.517 175.902 175.510 -0.208 0.000 1.149 35 N CA -0.286 52.568 53.050 -0.327 0.000 1.042 35 N CB 0.223 38.611 38.487 -0.165 0.000 1.367 35 N HN 0.106 nan 8.380 nan 0.000 0.516 36 Y N 1.959 122.217 120.300 -0.069 0.000 2.373 36 Y HA -0.074 4.474 4.550 -0.003 0.000 0.293 36 Y C 1.763 177.634 175.900 -0.048 0.000 1.129 36 Y CA 0.286 58.349 58.100 -0.063 0.000 1.226 36 Y CB -0.263 38.175 38.460 -0.036 0.000 1.000 36 Y HN 0.479 nan 8.280 nan 0.000 0.549 37 I N -0.648 119.967 120.570 0.075 0.000 2.179 37 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 37 I C 2.460 178.586 176.117 0.015 0.000 1.088 37 I CA 1.329 62.652 61.300 0.038 0.000 1.357 37 I CB -0.733 37.273 38.000 0.009 0.000 1.051 37 I HN 0.138 nan 8.210 nan 0.000 0.409 38 L N 0.670 121.890 121.223 -0.006 0.000 2.046 38 L HA -0.240 4.099 4.340 -0.003 0.000 0.208 38 L C 2.847 179.709 176.870 -0.013 0.000 1.077 38 L CA 1.652 56.483 54.840 -0.014 0.000 0.747 38 L CB -0.439 41.605 42.059 -0.025 0.000 0.896 38 L HN 0.334 nan 8.230 nan 0.000 0.432 39 A N -0.457 122.361 122.820 -0.004 0.000 1.908 39 A HA -0.298 4.021 4.320 -0.003 0.000 0.218 39 A C 2.161 179.724 177.584 -0.035 0.000 1.181 39 A CA 2.026 54.050 52.037 -0.022 0.000 0.627 39 A CB -0.531 18.473 19.000 0.008 0.000 0.818 39 A HN 0.550 nan 8.150 nan 0.000 0.445 40 E N 0.006 120.203 120.200 -0.005 0.000 2.047 40 E HA -0.265 4.084 4.350 -0.003 0.000 0.191 40 E C 2.343 178.928 176.600 -0.025 0.000 0.987 40 E CA 1.367 57.757 56.400 -0.017 0.000 0.799 40 E CB -0.256 29.446 29.700 0.004 0.000 0.752 40 E HN 0.852 nan 8.360 nan 0.000 0.449 41 Q N 0.427 120.218 119.800 -0.015 0.000 2.050 41 Q HA -0.215 4.124 4.340 -0.003 0.000 0.202 41 Q C 2.077 178.062 176.000 -0.025 0.000 0.980 41 Q CA 1.354 57.147 55.803 -0.017 0.000 0.840 41 Q CB -0.325 28.407 28.738 -0.010 0.000 0.898 41 Q HN -0.005 nan 8.270 nan 0.000 0.424 42 K N 1.035 121.417 120.400 -0.029 0.000 2.074 42 K HA -0.077 4.242 4.320 -0.003 0.000 0.209 42 K C 2.066 178.631 176.600 -0.058 0.000 1.048 42 K CA 1.363 57.627 56.287 -0.038 0.000 0.926 42 K CB -0.283 32.193 32.500 -0.039 0.000 0.713 42 K HN 0.211 nan 8.250 nan 0.000 0.444 43 L N 0.013 121.191 121.223 -0.076 0.000 2.127 43 L HA -0.254 4.085 4.340 -0.003 0.000 0.211 43 L C 2.331 179.163 176.870 -0.063 0.000 1.089 43 L CA 1.172 55.957 54.840 -0.093 0.000 0.757 43 L CB -0.219 41.776 42.059 -0.107 0.000 0.899 43 L HN 0.255 nan 8.230 nan 0.000 0.434 44 Q N -0.202 119.573 119.800 -0.042 0.000 2.269 44 Q HA -0.121 4.218 4.340 -0.003 0.000 0.201 44 Q C 1.938 177.926 176.000 -0.021 0.000 0.946 44 Q CA 1.048 56.834 55.803 -0.029 0.000 0.877 44 Q CB 0.182 28.908 28.738 -0.020 0.000 0.963 44 Q HN 0.387 nan 8.270 nan 0.000 0.472 45 E N -0.628 119.559 120.200 -0.021 0.000 2.077 45 E HA -0.160 4.189 4.350 -0.003 0.000 0.193 45 E C 1.720 178.313 176.600 -0.013 0.000 0.989 45 E CA 0.969 57.361 56.400 -0.013 0.000 0.800 45 E CB -0.108 29.586 29.700 -0.010 0.000 0.746 45 E HN 0.416 nan 8.360 nan 0.000 0.452 46 A N 1.335 124.141 122.820 -0.023 0.000 1.972 46 A HA -0.214 4.105 4.320 -0.003 0.000 0.219 46 A C 1.913 179.486 177.584 -0.019 0.000 1.169 46 A CA 1.195 53.219 52.037 -0.022 0.000 0.635 46 A CB -0.474 18.501 19.000 -0.042 0.000 0.810 46 A HN 0.188 nan 8.150 nan 0.000 0.446 47 N N 0.220 118.907 118.700 -0.023 0.000 2.069 47 N HA -0.171 4.568 4.740 -0.003 0.000 0.191 47 N C 1.115 176.626 175.510 0.001 0.000 1.031 47 N CA 1.696 54.737 53.050 -0.014 0.000 0.852 47 N CB -0.311 38.168 38.487 -0.014 0.000 1.018 47 N HN 0.429 nan 8.380 nan 0.000 0.423 48 D N 1.123 121.523 120.400 0.001 0.000 2.126 48 D HA -0.178 4.461 4.640 -0.003 0.000 0.190 48 D C 1.763 178.070 176.300 0.012 0.000 1.001 48 D CA 1.206 55.211 54.000 0.007 0.000 0.841 48 D CB -0.242 40.560 40.800 0.004 0.000 0.949 48 D HN 0.302 nan 8.370 nan 0.000 0.446 49 E N 0.720 120.925 120.200 0.010 0.000 2.047 49 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 49 E C 2.346 178.958 176.600 0.019 0.000 0.987 49 E CA 0.020 56.428 56.400 0.014 0.000 0.799 49 E CB -0.661 29.047 29.700 0.013 0.000 0.752 49 E HN 0.272 nan 8.360 nan 0.000 0.449 50 L N 1.134 122.366 121.223 0.015 0.000 2.079 50 L HA -0.142 4.197 4.340 -0.003 0.000 0.210 50 L C 2.390 179.287 176.870 0.045 0.000 1.081 50 L CA 1.311 56.161 54.840 0.016 0.000 0.752 50 L CB -0.464 41.590 42.059 -0.010 0.000 0.896 50 L HN 0.175 nan 8.230 nan 0.000 0.433 51 L N -3.080 118.176 121.223 0.056 0.000 2.291 51 L HA -0.127 4.211 4.340 -0.003 0.000 0.214 51 L C 2.327 179.247 176.870 0.083 0.000 1.120 51 L CA 0.987 55.889 54.840 0.103 0.000 0.799 51 L CB -0.691 41.423 42.059 0.092 0.000 0.925 51 L HN 0.019 nan 8.230 nan 0.000 0.446 52 K N 1.378 121.809 120.400 0.052 0.000 2.032 52 K HA -0.107 4.211 4.320 -0.003 0.000 0.209 52 K C 2.387 179.016 176.600 0.048 0.000 1.048 52 K CA 1.583 57.894 56.287 0.040 0.000 0.927 52 K CB -0.446 32.071 32.500 0.028 0.000 0.712 52 K HN 0.477 nan 8.250 nan 0.000 0.441 53 A N 1.105 123.957 122.820 0.054 0.000 1.845 53 A HA -0.246 4.072 4.320 -0.003 0.000 0.215 53 A C 1.973 179.623 177.584 0.110 0.000 1.195 53 A CA 1.653 53.724 52.037 0.058 0.000 0.616 53 A CB -1.091 17.931 19.000 0.037 0.000 0.832 53 A HN 0.412 nan 8.150 nan 0.000 0.443 54 H N -1.313 117.758 119.070 0.002 0.000 2.267 54 H HA -0.284 4.270 4.556 -0.003 0.000 0.291 54 H C 2.437 177.768 175.328 0.005 0.000 1.094 54 H CA 2.057 58.106 56.048 0.003 0.000 1.227 54 H CB 0.078 29.841 29.762 0.002 0.000 1.351 54 H HN 0.503 nan 8.280 nan 0.000 0.483 55 Q N 0.400 120.208 119.800 0.013 0.000 2.152 55 Q HA -0.143 4.196 4.340 -0.003 0.000 0.206 55 Q C 2.301 178.288 176.000 -0.020 0.000 0.985 55 Q CA 1.723 57.496 55.803 -0.050 0.000 0.863 55 Q CB -0.484 28.242 28.738 -0.018 0.000 0.904 55 Q HN 0.552 nan 8.270 nan 0.000 0.422 56 A N 0.012 122.841 122.820 0.016 0.000 1.883 56 A HA -0.302 4.017 4.320 -0.003 0.000 0.217 56 A C 2.059 179.653 177.584 0.017 0.000 1.186 56 A CA 1.876 53.925 52.037 0.020 0.000 0.624 56 A CB -0.817 18.202 19.000 0.030 0.000 0.822 56 A HN 0.580 nan 8.150 nan 0.000 0.444 57 Q N -0.985 118.833 119.800 0.029 0.000 2.050 57 Q HA -0.171 4.168 4.340 -0.003 0.000 0.202 57 Q C 2.101 178.100 176.000 -0.001 0.000 0.980 57 Q CA 2.282 58.104 55.803 0.032 0.000 0.840 57 Q CB -0.375 28.415 28.738 0.087 0.000 0.898 57 Q HN 0.592 nan 8.270 nan 0.000 0.424 58 T N 1.406 115.924 114.554 -0.060 0.000 2.684 58 T HA -0.168 4.181 4.350 -0.003 0.000 0.267 58 T C 1.169 175.850 174.700 -0.032 0.000 1.036 58 T CA 1.506 63.553 62.100 -0.087 0.000 1.148 58 T CB -0.416 68.342 68.868 -0.185 0.000 0.863 58 T HN 0.402 nan 8.240 nan 0.000 0.436 59 D N 0.733 121.120 120.400 -0.022 0.000 2.144 59 D HA -0.040 4.598 4.640 -0.003 0.000 0.199 59 D C 2.040 178.352 176.300 0.020 0.000 0.984 59 D CA 0.641 54.640 54.000 -0.001 0.000 0.834 59 D CB -0.296 40.505 40.800 0.001 0.000 0.955 59 D HN 0.184 nan 8.370 nan 0.000 0.465 60 L N 0.557 121.794 121.223 0.024 0.000 2.056 60 L HA -0.082 4.257 4.340 -0.003 0.000 0.207 60 L C 2.429 179.338 176.870 0.064 0.000 1.078 60 L CA 1.105 55.970 54.840 0.041 0.000 0.749 60 L CB -0.647 41.431 42.059 0.030 0.000 0.901 60 L HN 0.021 nan 8.230 nan 0.000 0.433 61 L N -1.609 119.643 121.223 0.049 0.000 2.056 61 L HA -0.250 4.089 4.340 -0.003 0.000 0.207 61 L C 2.552 179.489 176.870 0.112 0.000 1.078 61 L CA 1.093 55.980 54.840 0.078 0.000 0.749 61 L CB -0.452 41.632 42.059 0.042 0.000 0.901 61 L HN 0.304 nan 8.230 nan 0.000 0.433 62 Q N -0.348 119.487 119.800 0.059 0.000 2.096 62 Q HA -0.224 4.115 4.340 -0.003 0.000 0.204 62 Q C 2.245 178.274 176.000 0.049 0.000 0.982 62 Q CA 1.586 57.415 55.803 0.044 0.000 0.850 62 Q CB 0.027 28.774 28.738 0.016 0.000 0.901 62 Q HN 0.410 nan 8.270 nan 0.000 0.422 63 E N -0.422 119.814 120.200 0.060 0.000 2.077 63 E HA -0.223 4.126 4.350 -0.003 0.000 0.193 63 E C 1.770 178.412 176.600 0.069 0.000 0.989 63 E CA 1.074 57.507 56.400 0.055 0.000 0.800 63 E CB -0.318 29.419 29.700 0.061 0.000 0.746 63 E HN 0.449 nan 8.360 nan 0.000 0.452 64 Y N 1.689 121.990 120.300 0.003 0.000 2.114 64 Y HA -0.057 4.491 4.550 -0.003 0.000 0.284 64 Y C 1.047 176.949 175.900 0.003 0.000 1.143 64 Y CA 1.062 59.164 58.100 0.004 0.000 1.135 64 Y CB -0.290 38.174 38.460 0.006 0.000 0.980 64 Y HN -0.111 nan 8.280 nan 0.000 0.499 65 A N 0.128 122.946 122.820 -0.003 0.000 2.545 65 A HA 0.441 4.759 4.320 -0.003 0.000 0.297 65 A C 0.725 178.259 177.584 -0.084 0.000 1.340 65 A CA 0.842 52.827 52.037 -0.086 0.000 1.016 65 A CB -1.164 17.858 19.000 0.036 0.000 1.122 65 A HN 0.886 nan 8.150 nan 0.000 0.537 66 S N 0.140 115.757 115.700 -0.139 0.000 4.147 66 S HA 0.069 4.538 4.470 -0.003 0.000 0.104 66 S C 1.336 175.873 174.600 -0.104 0.000 0.835 66 S CA 0.614 58.761 58.200 -0.088 0.000 1.039 66 S CB -1.412 61.761 63.200 -0.046 0.000 0.602 66 S HN 2.447 nan 8.310 nan 0.000 0.742 67 G N 1.293 109.998 108.800 -0.159 0.000 2.296 67 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.188 67 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.188 67 G C 0.173 175.012 174.900 -0.102 0.000 1.000 67 G CA 0.413 45.417 45.100 -0.160 0.000 0.672 67 G HN 1.746 nan 8.290 nan 0.000 0.483 68 T N 0.214 114.734 114.554 -0.056 0.000 2.817 68 T HA 0.496 4.844 4.350 -0.003 0.000 0.295 68 T C 0.098 174.818 174.700 0.032 0.000 0.958 68 T CA 0.136 62.232 62.100 -0.007 0.000 1.157 68 T CB 2.009 70.882 68.868 0.010 0.000 0.898 68 T HN 0.353 nan 8.240 nan 0.000 0.536 69 E N 2.227 122.452 120.200 0.041 0.000 2.316 69 E HA 0.365 4.714 4.350 -0.003 0.000 0.275 69 E C -0.391 176.270 176.600 0.102 0.000 1.029 69 E CA -0.251 56.200 56.400 0.085 0.000 0.871 69 E CB 0.563 30.301 29.700 0.063 0.000 1.022 69 E HN 0.628 nan 8.360 nan 0.000 0.418 70 I N 4.255 124.914 120.570 0.148 0.000 2.411 70 I HA 0.201 4.370 4.170 -0.003 0.000 0.284 70 I C -0.178 175.981 176.117 0.069 0.000 1.012 70 I CA -0.763 60.599 61.300 0.104 0.000 1.119 70 I CB 1.146 39.214 38.000 0.113 0.000 1.261 70 I HN 0.155 nan 8.210 nan 0.000 0.448 71 K N 6.632 127.062 120.400 0.050 0.000 2.248 71 K HA 0.312 4.630 4.320 -0.003 0.000 0.281 71 K C 0.709 177.324 176.600 0.024 0.000 1.054 71 K CA -0.489 55.819 56.287 0.036 0.000 0.903 71 K CB 1.108 33.629 32.500 0.034 0.000 1.077 71 K HN 0.432 nan 8.250 nan 0.000 0.474 72 I N 2.250 122.827 120.570 0.012 0.000 2.071 72 I HA -0.211 3.958 4.170 -0.003 0.000 0.214 72 I C 0.159 176.285 176.117 0.015 0.000 1.020 72 I CA 1.324 62.626 61.300 0.003 0.000 1.334 72 I CB -0.940 37.052 38.000 -0.013 0.000 1.073 72 I HN 0.832 nan 8.210 nan 0.000 0.388 73 E N -1.994 118.215 120.200 0.015 0.000 7.581 73 E HA -0.134 4.215 4.350 -0.003 0.000 0.426 73 E C 0.385 176.998 176.600 0.023 0.000 0.500 73 E CA 0.453 56.866 56.400 0.022 0.000 0.975 73 E CB -0.862 28.856 29.700 0.031 0.000 0.955 73 E HN 0.373 nan 8.360 nan 0.000 0.262 74 I N 4.712 125.294 120.570 0.021 0.000 2.423 74 I HA -0.223 3.946 4.170 -0.003 0.000 0.254 74 I C 1.786 177.925 176.117 0.038 0.000 1.151 74 I CA 1.979 63.291 61.300 0.020 0.000 1.421 74 I CB -0.091 37.911 38.000 0.003 0.000 1.079 74 I HN 0.624 nan 8.210 nan 0.000 0.431 75 I N -1.922 118.671 120.570 0.038 0.000 2.353 75 I HA -0.193 3.975 4.170 -0.003 0.000 0.248 75 I C 2.456 178.596 176.117 0.039 0.000 1.119 75 I CA 1.049 62.375 61.300 0.043 0.000 1.417 75 I CB -0.660 37.358 38.000 0.031 0.000 1.078 75 I HN 0.230 nan 8.210 nan 0.000 0.421 76 M N 1.950 121.570 119.600 0.032 0.000 2.065 76 M HA -0.123 4.356 4.480 -0.003 0.000 0.259 76 M C 2.236 178.549 176.300 0.021 0.000 1.069 76 M CA 1.975 57.286 55.300 0.019 0.000 1.110 76 M CB -0.527 32.082 32.600 0.015 0.000 1.328 76 M HN 0.148 nan 8.290 nan 0.000 0.405 77 V N -0.248 119.685 119.914 0.032 0.000 2.250 77 V HA -0.360 3.758 4.120 -0.003 0.000 0.250 77 V C 2.472 178.609 176.094 0.070 0.000 1.060 77 V CA 2.543 64.866 62.300 0.038 0.000 1.030 77 V CB -1.451 30.396 31.823 0.041 0.000 0.643 77 V HN 0.640 nan 8.190 nan 0.000 0.445 78 H N 0.492 119.552 119.070 -0.017 0.000 2.387 78 H HA -0.059 4.495 4.556 -0.003 0.000 0.299 78 H C 2.121 177.454 175.328 0.009 0.000 1.090 78 H CA 1.648 57.691 56.048 -0.008 0.000 1.332 78 H CB -0.363 29.383 29.762 -0.026 0.000 1.386 78 H HN 0.368 nan 8.280 nan 0.000 0.516 79 A N 0.572 123.347 122.820 -0.075 0.000 1.865 79 A HA -0.262 4.057 4.320 -0.003 0.000 0.217 79 A C 2.307 179.852 177.584 -0.065 0.000 1.191 79 A CA 1.978 53.937 52.037 -0.129 0.000 0.623 79 A CB -0.713 18.235 19.000 -0.087 0.000 0.826 79 A HN 0.669 nan 8.150 nan 0.000 0.444 80 Q N -0.631 119.151 119.800 -0.029 0.000 2.135 80 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 80 Q C 1.579 177.568 176.000 -0.019 0.000 0.981 80 Q CA 1.434 57.230 55.803 -0.012 0.000 0.856 80 Q CB -0.287 28.448 28.738 -0.006 0.000 0.902 80 Q HN 0.603 nan 8.270 nan 0.000 0.425 81 D N -0.222 120.158 120.400 -0.033 0.000 2.097 81 D HA -0.154 4.485 4.640 -0.003 0.000 0.195 81 D C 1.704 177.959 176.300 -0.076 0.000 0.989 81 D CA 1.211 55.184 54.000 -0.045 0.000 0.827 81 D CB -0.249 40.533 40.800 -0.030 0.000 0.966 81 D HN 0.349 nan 8.370 nan 0.000 0.456 82 H N 0.272 119.226 119.070 -0.194 0.000 2.352 82 H HA -0.026 4.529 4.556 -0.002 0.000 0.299 82 H C 2.312 177.572 175.328 -0.114 0.000 1.097 82 H CA 1.026 56.959 56.048 -0.191 0.000 1.311 82 H CB -0.119 29.459 29.762 -0.308 0.000 1.377 82 H HN 0.013 nan 8.280 nan 0.000 0.504 83 L N -0.400 120.865 121.223 0.070 0.000 1.955 83 L HA -0.241 4.097 4.340 -0.003 0.000 0.213 83 L C 2.011 178.868 176.870 -0.021 0.000 1.072 83 L CA 1.547 56.404 54.840 0.029 0.000 0.755 83 L CB -0.179 41.890 42.059 0.016 0.000 0.888 83 L HN 0.443 nan 8.230 nan 0.000 0.432 84 M N -1.501 118.077 119.600 -0.035 0.000 2.229 84 M HA -0.164 4.315 4.480 -0.003 0.000 0.264 84 M C 2.208 178.473 176.300 -0.059 0.000 1.063 84 M CA 1.605 56.873 55.300 -0.055 0.000 1.114 84 M CB -1.373 31.205 32.600 -0.036 0.000 1.387 84 M HN 0.258 nan 8.290 nan 0.000 0.420 85 T N 0.399 114.914 114.554 -0.066 0.000 2.942 85 T HA -0.052 4.297 4.350 -0.003 0.000 0.265 85 T C 1.731 176.389 174.700 -0.071 0.000 1.062 85 T CA 1.497 63.552 62.100 -0.075 0.000 1.139 85 T CB 0.062 68.863 68.868 -0.112 0.000 0.883 85 T HN 0.380 nan 8.240 nan 0.000 0.468 86 T N 2.146 116.659 114.554 -0.067 0.000 2.857 86 T HA 0.012 4.361 4.350 -0.003 0.000 0.266 86 T C 1.924 176.600 174.700 -0.040 0.000 1.048 86 T CA 1.102 63.183 62.100 -0.031 0.000 1.139 86 T CB -0.253 68.636 68.868 0.034 0.000 0.874 86 T HN 0.380 nan 8.240 nan 0.000 0.455 87 M N 1.440 121.004 119.600 -0.061 0.000 2.067 87 M HA -0.167 4.312 4.480 -0.003 0.000 0.260 87 M C 2.594 178.855 176.300 -0.065 0.000 1.069 87 M CA 2.289 57.538 55.300 -0.085 0.000 1.117 87 M CB -0.627 31.891 32.600 -0.136 0.000 1.334 87 M HN 0.304 nan 8.290 nan 0.000 0.407 88 T N 0.253 114.774 114.554 -0.054 0.000 2.759 88 T HA -0.196 4.152 4.350 -0.003 0.000 0.269 88 T C 1.707 176.397 174.700 -0.017 0.000 1.042 88 T CA 1.670 63.749 62.100 -0.035 0.000 1.140 88 T CB -0.539 68.311 68.868 -0.029 0.000 0.864 88 T HN 0.453 nan 8.240 nan 0.000 0.455 89 L N 1.348 122.564 121.223 -0.011 0.000 2.043 89 L HA 0.019 4.357 4.340 -0.003 0.000 0.212 89 L C 2.777 179.646 176.870 -0.001 0.000 1.075 89 L CA 2.264 57.118 54.840 0.024 0.000 0.752 89 L CB -0.749 41.325 42.059 0.025 0.000 0.891 89 L HN 0.351 nan 8.230 nan 0.000 0.432 90 R N -0.641 119.828 120.500 -0.051 0.000 2.073 90 R HA -0.138 4.201 4.340 -0.003 0.000 0.229 90 R C 2.104 178.357 176.300 -0.079 0.000 1.120 90 R CA 1.451 57.492 56.100 -0.098 0.000 0.967 90 R CB -0.266 29.980 30.300 -0.090 0.000 0.862 90 R HN 0.484 nan 8.270 nan 0.000 0.436 91 E N 0.048 120.218 120.200 -0.050 0.000 2.070 91 E HA -0.198 4.150 4.350 -0.003 0.000 0.197 91 E C 2.000 178.590 176.600 -0.016 0.000 1.004 91 E CA 1.776 58.154 56.400 -0.036 0.000 0.805 91 E CB -0.024 29.658 29.700 -0.030 0.000 0.744 91 E HN 0.164 nan 8.360 nan 0.000 0.451 92 V N 1.200 121.121 119.914 0.011 0.000 2.295 92 V HA -0.285 3.834 4.120 -0.003 0.000 0.246 92 V C 2.324 178.462 176.094 0.073 0.000 1.049 92 V CA 1.820 64.154 62.300 0.058 0.000 1.024 92 V CB -0.734 31.148 31.823 0.099 0.000 0.648 92 V HN 0.345 nan 8.190 nan 0.000 0.447 93 A N -0.072 122.752 122.820 0.007 0.000 1.892 93 A HA -0.241 4.078 4.320 -0.003 0.000 0.218 93 A C 2.151 179.659 177.584 -0.126 0.000 1.188 93 A CA 2.242 54.153 52.037 -0.210 0.000 0.631 93 A CB -0.611 17.988 19.000 -0.668 0.000 0.822 93 A HN 0.501 nan 8.150 nan 0.000 0.447 94 I N -0.909 119.600 120.570 -0.102 0.000 2.052 94 I HA -0.322 3.847 4.170 -0.003 0.000 0.235 94 I C 2.544 178.644 176.117 -0.030 0.000 1.046 94 I CA 2.043 63.302 61.300 -0.068 0.000 1.308 94 I CB -0.518 37.447 38.000 -0.058 0.000 1.031 94 I HN 0.295 nan 8.210 nan 0.000 0.395 95 E N 0.243 120.435 120.200 -0.013 0.000 2.169 95 E HA -0.279 4.070 4.350 -0.003 0.000 0.202 95 E C 2.143 178.752 176.600 0.015 0.000 1.016 95 E CA 1.744 58.143 56.400 -0.002 0.000 0.817 95 E CB -0.195 29.505 29.700 0.001 0.000 0.736 95 E HN 0.394 nan 8.360 nan 0.000 0.462 96 M N -0.574 119.062 119.600 0.060 0.000 2.394 96 M HA -0.073 4.406 4.480 -0.003 0.000 0.264 96 M C 2.062 178.447 176.300 0.141 0.000 1.073 96 M CA 0.643 56.008 55.300 0.109 0.000 1.111 96 M CB 0.005 32.748 32.600 0.238 0.000 1.401 96 M HN 0.197 nan 8.290 nan 0.000 0.448 97 L N -0.009 121.261 121.223 0.079 0.000 2.083 97 L HA -0.236 4.102 4.340 -0.003 0.000 0.209 97 L C 2.166 179.008 176.870 -0.046 0.000 1.083 97 L CA 1.552 56.410 54.840 0.029 0.000 0.752 97 L CB -0.160 41.872 42.059 -0.044 0.000 0.899 97 L HN 0.248 nan 8.230 nan 0.000 0.433 98 E N -0.085 120.091 120.200 -0.041 0.000 2.106 98 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 98 E C 2.187 178.747 176.600 -0.067 0.000 0.984 98 E CA 0.999 57.360 56.400 -0.064 0.000 0.806 98 E CB -0.093 29.581 29.700 -0.044 0.000 0.750 98 E HN 0.395 nan 8.360 nan 0.000 0.458 99 L N -0.654 120.537 121.223 -0.052 0.000 1.976 99 L HA -0.220 4.118 4.340 -0.003 0.000 0.209 99 L C 2.010 178.832 176.870 -0.080 0.000 1.071 99 L CA 1.372 56.166 54.840 -0.077 0.000 0.746 99 L CB -0.506 41.486 42.059 -0.112 0.000 0.890 99 L HN 0.262 nan 8.230 nan 0.000 0.432 100 Y N 0.764 120.995 120.300 -0.116 0.000 2.029 100 Y HA -0.411 4.138 4.550 -0.003 0.000 0.269 100 Y C 2.541 178.245 175.900 -0.327 0.000 1.201 100 Y CA 1.907 59.913 58.100 -0.158 0.000 1.115 100 Y CB -0.461 37.909 38.460 -0.150 0.000 0.945 100 Y HN 0.087 nan 8.280 nan 0.000 0.497 101 K N 0.644 120.807 120.400 -0.393 0.000 2.520 101 K HA -0.144 4.174 4.320 -0.003 0.000 0.197 101 K C 0.331 176.873 176.600 -0.097 0.000 1.043 101 K CA 0.972 56.987 56.287 -0.453 0.000 0.944 101 K CB -0.144 32.127 32.500 -0.381 0.000 0.770 101 K HN 0.405 nan 8.250 nan 0.000 0.480 102 K N 0.000 120.373 120.400 -0.046 0.000 2.780 102 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 102 K CA 0.000 56.291 56.287 0.006 0.000 0.838 102 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543