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 2peq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEFKKVAKET AITLQSYLTY QAVRLISQQL SETNPGQAIW LGEFSKRHPI DATA SEQUENCE QESDLYLEAM MLENKELVLR ILTVRENLAE GVLEFLPEMV LSQIKQSNGN DATA SEQUENCE HRRSLLERL 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 0.000 175.868 176.300 -0.720 0.000 1.140 1 M CA 0.000 54.947 55.300 -0.589 0.000 0.988 1 M CB 0.000 32.036 32.600 -0.940 0.000 1.302 2 E N 2.810 122.710 120.200 -0.499 0.000 2.127 2 E HA 0.172 4.521 4.350 -0.002 0.000 0.262 2 E C 0.053 176.510 176.600 -0.238 0.000 1.144 2 E CA 0.024 56.251 56.400 -0.289 0.000 1.144 2 E CB 0.043 29.653 29.700 -0.151 0.000 1.297 2 E HN 0.464 nan 8.360 nan 0.000 0.469 3 F N 1.212 121.162 119.950 -0.001 0.000 2.095 3 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 3 F C 2.490 178.290 175.800 -0.000 0.000 1.104 3 F CA 1.269 59.269 58.000 -0.001 0.000 1.232 3 F CB -0.312 38.687 39.000 -0.001 0.000 0.987 3 F HN 0.207 nan 8.300 nan 0.000 0.475 4 K N 0.756 121.262 120.400 0.176 0.000 2.057 4 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 4 K C 2.514 179.148 176.600 0.057 0.000 1.050 4 K CA 1.791 58.138 56.287 0.100 0.000 0.935 4 K CB -0.223 32.324 32.500 0.077 0.000 0.715 4 K HN 0.202 nan 8.250 nan 0.000 0.439 5 K N 0.389 120.807 120.400 0.031 0.000 2.097 5 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 5 K C 1.985 178.592 176.600 0.012 0.000 1.049 5 K CA 1.755 58.049 56.287 0.012 0.000 0.933 5 K CB -1.015 31.480 32.500 -0.008 0.000 0.717 5 K HN 0.082 nan 8.250 nan 0.000 0.442 6 V N 0.826 120.748 119.914 0.013 0.000 2.427 6 V HA -0.141 3.978 4.120 -0.002 0.000 0.248 6 V C 2.927 179.042 176.094 0.035 0.000 1.051 6 V CA 1.625 63.935 62.300 0.016 0.000 1.048 6 V CB -0.638 31.192 31.823 0.011 0.000 0.666 6 V HN 0.664 nan 8.190 nan 0.000 0.456 7 A N 0.048 122.901 122.820 0.056 0.000 1.908 7 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 7 A C 2.222 179.828 177.584 0.036 0.000 1.181 7 A CA 2.381 54.449 52.037 0.052 0.000 0.627 7 A CB -0.489 18.549 19.000 0.063 0.000 0.818 7 A HN 0.449 nan 8.150 nan 0.000 0.445 8 K N 0.194 120.613 120.400 0.032 0.000 2.002 8 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 8 K C 1.856 178.469 176.600 0.022 0.000 1.048 8 K CA 2.031 58.333 56.287 0.025 0.000 0.930 8 K CB -0.420 32.093 32.500 0.021 0.000 0.714 8 K HN 0.631 nan 8.250 nan 0.000 0.438 9 E N -0.839 119.372 120.200 0.018 0.000 2.070 9 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 9 E C 1.861 178.471 176.600 0.017 0.000 1.004 9 E CA 1.956 58.365 56.400 0.015 0.000 0.805 9 E CB -0.179 29.526 29.700 0.008 0.000 0.744 9 E HN 0.366 nan 8.360 nan 0.000 0.451 10 T N 0.752 115.317 114.554 0.018 0.000 2.746 10 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 10 T C 1.986 176.700 174.700 0.024 0.000 1.039 10 T CA 1.115 63.225 62.100 0.017 0.000 1.142 10 T CB -0.261 68.618 68.868 0.019 0.000 0.866 10 T HN 0.270 nan 8.240 nan 0.000 0.444 11 A N 1.298 124.135 122.820 0.028 0.000 1.908 11 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 11 A C 2.285 179.892 177.584 0.038 0.000 1.181 11 A CA 1.368 53.425 52.037 0.034 0.000 0.627 11 A CB -0.845 18.173 19.000 0.031 0.000 0.818 11 A HN 0.527 nan 8.150 nan 0.000 0.445 12 I N -0.664 119.926 120.570 0.033 0.000 2.226 12 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 12 I C 2.620 178.763 176.117 0.043 0.000 1.100 12 I CA 1.750 63.072 61.300 0.036 0.000 1.374 12 I CB -0.593 37.424 38.000 0.029 0.000 1.057 12 I HN 0.261 nan 8.210 nan 0.000 0.413 13 T N 1.095 115.672 114.554 0.039 0.000 2.708 13 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 13 T C 1.854 176.604 174.700 0.084 0.000 1.037 13 T CA 1.290 63.417 62.100 0.045 0.000 1.146 13 T CB -0.336 68.543 68.868 0.019 0.000 0.865 13 T HN 0.149 nan 8.240 nan 0.000 0.435 14 L N 1.320 122.589 121.223 0.078 0.000 2.131 14 L HA -0.047 4.292 4.340 -0.002 0.000 0.210 14 L C 2.539 179.493 176.870 0.141 0.000 1.092 14 L CA 1.699 56.613 54.840 0.123 0.000 0.759 14 L CB -0.862 41.246 42.059 0.081 0.000 0.903 14 L HN 0.290 nan 8.230 nan 0.000 0.435 15 Q N -1.201 118.655 119.800 0.093 0.000 2.061 15 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 15 Q C 2.150 178.197 176.000 0.078 0.000 0.984 15 Q CA 2.329 58.178 55.803 0.076 0.000 0.846 15 Q CB -0.076 28.695 28.738 0.056 0.000 0.902 15 Q HN 0.570 nan 8.270 nan 0.000 0.421 16 S N -0.368 115.381 115.700 0.081 0.000 2.368 16 S HA -0.158 4.311 4.470 -0.002 0.000 0.224 16 S C 1.526 176.182 174.600 0.093 0.000 1.029 16 S CA 1.125 59.364 58.200 0.065 0.000 0.988 16 S CB -0.507 62.726 63.200 0.055 0.000 0.838 16 S HN 0.510 nan 8.310 nan 0.000 0.462 17 Y N 2.159 122.485 120.300 0.043 0.000 2.165 17 Y HA -0.096 4.453 4.550 -0.002 0.000 0.286 17 Y C 1.867 177.854 175.900 0.145 0.000 1.155 17 Y CA 1.351 59.508 58.100 0.095 0.000 1.164 17 Y CB -0.352 38.146 38.460 0.065 0.000 0.978 17 Y HN 0.154 nan 8.280 nan 0.000 0.513 18 L N -1.046 120.247 121.223 0.117 0.000 2.201 18 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 18 L C 2.200 179.042 176.870 -0.046 0.000 1.105 18 L CA 1.579 56.435 54.840 0.026 0.000 0.775 18 L CB -0.749 41.358 42.059 0.079 0.000 0.913 18 L HN 0.221 nan 8.230 nan 0.000 0.440 19 T N -1.228 113.310 114.554 -0.028 0.000 2.777 19 T HA -0.250 4.099 4.350 -0.002 0.000 0.266 19 T C 1.670 176.300 174.700 -0.117 0.000 1.040 19 T CA 1.426 63.491 62.100 -0.059 0.000 1.141 19 T CB -0.401 68.436 68.868 -0.051 0.000 0.868 19 T HN 0.362 nan 8.240 nan 0.000 0.444 20 Y N 2.176 122.321 120.300 -0.259 0.000 2.145 20 Y HA -0.183 4.366 4.550 -0.002 0.000 0.286 20 Y C 2.558 178.286 175.900 -0.287 0.000 1.145 20 Y CA 1.335 59.252 58.100 -0.305 0.000 1.148 20 Y CB -0.469 37.772 38.460 -0.364 0.000 0.981 20 Y HN 0.018 nan 8.280 nan 0.000 0.507 21 Q N 0.514 119.963 119.800 -0.585 0.000 2.135 21 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 21 Q C 2.562 178.366 176.000 -0.326 0.000 0.981 21 Q CA 1.509 56.994 55.803 -0.531 0.000 0.856 21 Q CB -0.823 27.736 28.738 -0.297 0.000 0.902 21 Q HN 0.671 nan 8.270 nan 0.000 0.425 22 A N 0.283 122.976 122.820 -0.212 0.000 1.877 22 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 22 A C 2.447 179.956 177.584 -0.125 0.000 1.186 22 A CA 1.625 53.587 52.037 -0.125 0.000 0.620 22 A CB -0.775 18.184 19.000 -0.069 0.000 0.822 22 A HN 0.211 nan 8.150 nan 0.000 0.443 23 V N 0.248 120.075 119.914 -0.144 0.000 2.332 23 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 23 V C 2.680 178.695 176.094 -0.133 0.000 1.055 23 V CA 2.421 64.668 62.300 -0.088 0.000 1.038 23 V CB -0.870 30.922 31.823 -0.051 0.000 0.651 23 V HN 0.712 nan 8.190 nan 0.000 0.450 24 R N -0.100 120.223 120.500 -0.294 0.000 2.073 24 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 24 R C 2.287 178.489 176.300 -0.162 0.000 1.134 24 R CA 1.704 57.630 56.100 -0.291 0.000 0.952 24 R CB -0.315 29.653 30.300 -0.553 0.000 0.850 24 R HN 0.447 nan 8.270 nan 0.000 0.433 25 L N 0.392 121.524 121.223 -0.151 0.000 2.056 25 L HA -0.158 4.180 4.340 -0.002 0.000 0.207 25 L C 2.472 179.310 176.870 -0.053 0.000 1.078 25 L CA 1.195 55.982 54.840 -0.088 0.000 0.749 25 L CB -0.323 41.690 42.059 -0.077 0.000 0.901 25 L HN 0.275 nan 8.230 nan 0.000 0.433 26 I N -0.770 119.771 120.570 -0.047 0.000 2.179 26 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 26 I C 2.610 178.725 176.117 -0.003 0.000 1.088 26 I CA 1.199 62.488 61.300 -0.018 0.000 1.357 26 I CB -0.294 37.703 38.000 -0.005 0.000 1.051 26 I HN 0.179 nan 8.210 nan 0.000 0.409 27 S N 0.335 116.033 115.700 -0.004 0.000 2.374 27 S HA -0.281 4.188 4.470 -0.002 0.000 0.227 27 S C 1.932 176.536 174.600 0.007 0.000 1.037 27 S CA 1.446 59.655 58.200 0.015 0.000 1.024 27 S CB -0.419 62.790 63.200 0.015 0.000 0.861 27 S HN 0.499 nan 8.310 nan 0.000 0.456 28 Q N 0.796 120.589 119.800 -0.012 0.000 2.124 28 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 28 Q C 2.436 178.434 176.000 -0.004 0.000 0.977 28 Q CA 1.249 57.046 55.803 -0.010 0.000 0.850 28 Q CB -0.216 28.509 28.738 -0.022 0.000 0.901 28 Q HN 0.637 nan 8.270 nan 0.000 0.429 29 Q N 0.348 120.144 119.800 -0.006 0.000 2.046 29 Q HA -0.108 4.231 4.340 -0.002 0.000 0.200 29 Q C 2.129 178.131 176.000 0.004 0.000 0.975 29 Q CA 1.018 56.819 55.803 -0.003 0.000 0.836 29 Q CB -0.063 28.671 28.738 -0.007 0.000 0.896 29 Q HN 0.357 nan 8.270 nan 0.000 0.428 30 L N 0.263 121.492 121.223 0.010 0.000 2.131 30 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 30 L C 2.294 179.177 176.870 0.021 0.000 1.092 30 L CA 0.712 55.563 54.840 0.018 0.000 0.759 30 L CB -0.279 41.800 42.059 0.034 0.000 0.903 30 L HN 0.142 nan 8.230 nan 0.000 0.435 31 S N -0.445 115.267 115.700 0.021 0.000 2.442 31 S HA -0.167 4.302 4.470 -0.002 0.000 0.236 31 S C 1.678 176.287 174.600 0.015 0.000 1.007 31 S CA 1.155 59.368 58.200 0.021 0.000 0.965 31 S CB -0.159 63.053 63.200 0.019 0.000 0.773 31 S HN 0.518 nan 8.310 nan 0.000 0.504 32 E N -0.484 119.722 120.200 0.010 0.000 2.307 32 E HA 0.057 4.406 4.350 -0.002 0.000 0.195 32 E C 1.783 178.386 176.600 0.006 0.000 0.975 32 E CA 0.607 57.011 56.400 0.007 0.000 0.878 32 E CB 0.068 29.770 29.700 0.003 0.000 0.845 32 E HN 0.263 nan 8.360 nan 0.000 0.488 33 T N -0.033 114.525 114.554 0.006 0.000 3.018 33 T HA 0.044 4.393 4.350 -0.002 0.000 0.246 33 T C 0.151 174.853 174.700 0.003 0.000 1.026 33 T CA 0.269 62.370 62.100 0.002 0.000 1.081 33 T CB 0.337 69.205 68.868 -0.001 0.000 0.970 33 T HN -0.080 nan 8.240 nan 0.000 0.475 34 N N 0.516 119.221 118.700 0.008 0.000 2.824 34 N HA 0.288 5.027 4.740 -0.002 0.000 0.224 34 N C -2.732 172.793 175.510 0.025 0.000 1.418 34 N CA -1.205 51.851 53.050 0.010 0.000 0.743 34 N CB 1.400 39.887 38.487 -0.000 0.000 1.395 34 N HN -0.029 nan 8.380 nan 0.000 0.548 35 P HA -0.012 nan 4.420 nan 0.000 0.218 35 P C 1.396 178.731 177.300 0.058 0.000 1.148 35 P CA 1.209 64.332 63.100 0.039 0.000 0.822 35 P CB 0.171 31.890 31.700 0.032 0.000 0.784 36 G N -0.150 108.682 108.800 0.054 0.000 2.442 36 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.219 36 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.219 36 G C 1.665 176.638 174.900 0.121 0.000 1.141 36 G CA 0.666 45.812 45.100 0.077 0.000 0.763 36 G HN 0.322 nan 8.290 nan 0.000 0.554 37 Q N -0.120 119.735 119.800 0.092 0.000 2.172 37 Q HA 0.120 4.459 4.340 -0.002 0.000 0.200 37 Q C 2.825 178.940 176.000 0.191 0.000 0.964 37 Q CA 1.083 56.958 55.803 0.121 0.000 0.855 37 Q CB -0.219 28.536 28.738 0.028 0.000 0.918 37 Q HN 0.422 nan 8.270 nan 0.000 0.444 38 A N 0.670 123.566 122.820 0.127 0.000 1.902 38 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 38 A C 1.930 179.594 177.584 0.135 0.000 1.181 38 A CA 1.143 53.251 52.037 0.118 0.000 0.623 38 A CB -0.562 18.481 19.000 0.072 0.000 0.818 38 A HN 0.439 nan 8.150 nan 0.000 0.443 39 I N -2.594 118.057 120.570 0.134 0.000 2.179 39 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 39 I C 2.386 178.594 176.117 0.150 0.000 1.088 39 I CA 1.648 63.020 61.300 0.120 0.000 1.357 39 I CB -0.356 37.707 38.000 0.106 0.000 1.051 39 I HN 0.695 nan 8.210 nan 0.000 0.409 40 W N 1.280 122.610 121.300 0.050 0.000 2.318 40 W HA -0.302 4.357 4.660 -0.002 0.000 0.313 40 W C 2.347 178.929 176.519 0.105 0.000 1.221 40 W CA 1.548 58.933 57.345 0.066 0.000 1.266 40 W CB -0.281 29.202 29.460 0.038 0.000 1.150 40 W HN 0.097 nan 8.180 nan 0.000 0.496 41 L N 1.309 122.723 121.223 0.318 0.000 2.046 41 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 41 L C 2.399 179.313 176.870 0.073 0.000 1.077 41 L CA 2.652 57.604 54.840 0.188 0.000 0.747 41 L CB -1.598 40.610 42.059 0.249 0.000 0.896 41 L HN 0.120 nan 8.230 nan 0.000 0.432 42 G N -1.150 107.690 108.800 0.068 0.000 2.421 42 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 42 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 42 G C 1.418 176.317 174.900 -0.001 0.000 1.171 42 G CA 0.596 45.727 45.100 0.052 0.000 0.775 42 G HN 0.411 nan 8.290 nan 0.000 0.543 43 E N 0.183 120.338 120.200 -0.075 0.000 2.051 43 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 43 E C 2.064 178.542 176.600 -0.204 0.000 0.991 43 E CA 0.518 56.833 56.400 -0.141 0.000 0.799 43 E CB -0.562 29.033 29.700 -0.175 0.000 0.748 43 E HN 0.475 nan 8.360 nan 0.000 0.449 44 F N 2.050 121.693 119.950 -0.511 0.000 2.091 44 F HA -0.242 4.284 4.527 -0.002 0.000 0.299 44 F C 2.386 178.121 175.800 -0.109 0.000 1.103 44 F CA 1.712 59.425 58.000 -0.478 0.000 1.228 44 F CB -0.101 38.342 39.000 -0.929 0.000 0.984 44 F HN -0.108 nan 8.300 nan 0.000 0.477 45 S N 0.452 116.237 115.700 0.143 0.000 2.423 45 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 45 S C 1.793 176.450 174.600 0.094 0.000 1.014 45 S CA 1.367 59.735 58.200 0.281 0.000 0.965 45 S CB -0.406 62.992 63.200 0.331 0.000 0.785 45 S HN 0.581 nan 8.310 nan 0.000 0.495 46 K N 1.327 121.721 120.400 -0.010 0.000 2.296 46 K HA 0.086 4.405 4.320 -0.002 0.000 0.200 46 K C 1.802 178.319 176.600 -0.138 0.000 1.048 46 K CA 0.548 56.804 56.287 -0.051 0.000 0.966 46 K CB -0.149 32.326 32.500 -0.043 0.000 0.754 46 K HN 0.186 nan 8.250 nan 0.000 0.466 47 R N 0.436 120.787 120.500 -0.249 0.000 2.153 47 R HA 0.051 4.390 4.340 -0.002 0.000 0.218 47 R C 0.228 176.112 176.300 -0.693 0.000 1.072 47 R CA 0.697 56.518 56.100 -0.465 0.000 0.990 47 R CB -0.053 29.890 30.300 -0.595 0.000 0.889 47 R HN 0.353 nan 8.270 nan 0.000 0.452 48 H N 0.474 119.343 119.070 -0.335 0.000 2.906 48 H HA 0.262 4.817 4.556 -0.002 0.000 0.324 48 H C -2.516 172.869 175.328 0.095 0.000 0.973 48 H CA -2.514 53.407 56.048 -0.211 0.000 1.321 48 H CB 1.852 31.297 29.762 -0.530 0.000 1.535 48 H HN -0.161 nan 8.280 nan 0.000 0.518 49 P HA -0.041 nan 4.420 nan 0.000 0.261 49 P C 1.150 178.556 177.300 0.176 0.000 1.203 49 P CA -0.100 63.074 63.100 0.124 0.000 0.767 49 P CB 0.527 32.258 31.700 0.053 0.000 0.785 50 I N 4.078 124.685 120.570 0.063 0.000 2.530 50 I HA -0.271 3.898 4.170 -0.002 0.000 0.257 50 I C 1.728 177.800 176.117 -0.075 0.000 1.179 50 I CA 1.746 62.934 61.300 -0.187 0.000 1.440 50 I CB -0.438 37.389 38.000 -0.288 0.000 1.087 50 I HN 0.285 nan 8.210 nan 0.000 0.440 51 Q N 0.657 120.446 119.800 -0.018 0.000 2.152 51 Q HA -0.132 4.207 4.340 -0.002 0.000 0.206 51 Q C 0.806 176.824 176.000 0.030 0.000 0.985 51 Q CA 1.287 57.092 55.803 0.002 0.000 0.863 51 Q CB -0.237 28.502 28.738 0.001 0.000 0.904 51 Q HN 0.437 nan 8.270 nan 0.000 0.422 52 E N 0.218 120.454 120.200 0.059 0.000 2.028 52 E HA 0.054 4.403 4.350 -0.002 0.000 0.275 52 E C 0.502 177.176 176.600 0.125 0.000 1.171 52 E CA 0.087 56.538 56.400 0.085 0.000 1.186 52 E CB 0.405 30.161 29.700 0.093 0.000 1.256 52 E HN 0.336 nan 8.360 nan 0.000 0.474 53 S N 0.843 116.592 115.700 0.083 0.000 2.402 53 S HA -0.150 4.319 4.470 -0.002 0.000 0.229 53 S C 1.227 175.920 174.600 0.155 0.000 1.021 53 S CA 0.788 59.040 58.200 0.086 0.000 0.974 53 S CB 0.158 63.367 63.200 0.016 0.000 0.800 53 S HN 0.180 nan 8.310 nan 0.000 0.484 54 D N 1.509 121.981 120.400 0.120 0.000 2.117 54 D HA 0.016 4.655 4.640 -0.002 0.000 0.198 54 D C 1.833 178.215 176.300 0.137 0.000 0.982 54 D CA 0.756 54.824 54.000 0.113 0.000 0.828 54 D CB -0.354 40.493 40.800 0.079 0.000 0.967 54 D HN 0.279 nan 8.370 nan 0.000 0.464 55 L N 0.024 121.335 121.223 0.146 0.000 2.093 55 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 55 L C 2.234 179.223 176.870 0.199 0.000 1.085 55 L CA 1.157 56.086 54.840 0.149 0.000 0.755 55 L CB -1.140 41.000 42.059 0.135 0.000 0.904 55 L HN 0.128 nan 8.230 nan 0.000 0.435 56 Y N -0.280 120.091 120.300 0.118 0.000 2.128 56 Y HA -0.287 4.262 4.550 -0.001 0.000 0.284 56 Y C 2.377 178.376 175.900 0.165 0.000 1.154 56 Y CA 1.739 59.940 58.100 0.168 0.000 1.149 56 Y CB -0.129 38.438 38.460 0.179 0.000 0.976 56 Y HN 0.084 nan 8.280 nan 0.000 0.505 57 L N -0.146 121.280 121.223 0.340 0.000 2.056 57 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 57 L C 2.546 179.459 176.870 0.071 0.000 1.078 57 L CA 1.344 56.297 54.840 0.188 0.000 0.749 57 L CB -0.539 41.622 42.059 0.171 0.000 0.901 57 L HN 0.263 nan 8.230 nan 0.000 0.433 58 E N 0.204 120.454 120.200 0.083 0.000 2.077 58 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 58 E C 2.283 178.903 176.600 0.035 0.000 0.989 58 E CA 1.340 57.771 56.400 0.052 0.000 0.800 58 E CB -0.057 29.680 29.700 0.061 0.000 0.746 58 E HN 0.476 nan 8.360 nan 0.000 0.452 59 A N 1.380 124.221 122.820 0.034 0.000 1.902 59 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 59 A C 2.179 179.784 177.584 0.035 0.000 1.181 59 A CA 1.678 53.721 52.037 0.011 0.000 0.623 59 A CB -0.562 18.334 19.000 -0.173 0.000 0.818 59 A HN 0.250 nan 8.150 nan 0.000 0.443 60 M N -1.014 118.558 119.600 -0.047 0.000 2.213 60 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 60 M C 2.006 178.225 176.300 -0.135 0.000 1.062 60 M CA 1.568 56.682 55.300 -0.311 0.000 1.105 60 M CB -0.260 31.965 32.600 -0.624 0.000 1.385 60 M HN 0.468 nan 8.290 nan 0.000 0.417 61 M N -0.216 119.346 119.600 -0.065 0.000 2.267 61 M HA -0.223 4.256 4.480 -0.002 0.000 0.263 61 M C 1.395 177.681 176.300 -0.024 0.000 1.063 61 M CA 1.030 56.307 55.300 -0.040 0.000 1.090 61 M CB -0.354 32.238 32.600 -0.013 0.000 1.392 61 M HN 0.268 nan 8.290 nan 0.000 0.422 62 L N -0.219 121.006 121.223 0.003 0.000 2.395 62 L HA -0.074 4.264 4.340 -0.002 0.000 0.218 62 L C 1.749 178.636 176.870 0.028 0.000 1.130 62 L CA 1.665 56.520 54.840 0.025 0.000 0.826 62 L CB -0.704 41.388 42.059 0.055 0.000 0.941 62 L HN 0.331 nan 8.230 nan 0.000 0.451 63 E N -2.117 118.097 120.200 0.023 0.000 2.414 63 E HA 0.141 4.490 4.350 -0.002 0.000 0.208 63 E C 0.211 176.721 176.600 -0.151 0.000 0.820 63 E CA -0.021 56.395 56.400 0.028 0.000 1.143 63 E CB 0.650 30.512 29.700 0.270 0.000 1.150 63 E HN 0.096 nan 8.360 nan 0.000 0.540 64 N N 0.865 119.457 118.700 -0.180 0.000 2.827 64 N HA 0.094 4.832 4.740 -0.002 0.000 0.240 64 N C -0.106 175.304 175.510 -0.168 0.000 1.352 64 N CA 0.052 52.945 53.050 -0.262 0.000 0.760 64 N CB 0.755 38.955 38.487 -0.478 0.000 1.426 64 N HN -0.100 nan 8.380 nan 0.000 0.561 65 K N 0.655 120.982 120.400 -0.122 0.000 2.097 65 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 65 K C 0.741 177.295 176.600 -0.077 0.000 1.049 65 K CA 1.502 57.740 56.287 -0.082 0.000 0.933 65 K CB 0.389 32.852 32.500 -0.062 0.000 0.717 65 K HN 0.372 nan 8.250 nan 0.000 0.442 66 E N 1.114 121.260 120.200 -0.091 0.000 2.077 66 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 66 E C 1.919 178.478 176.600 -0.068 0.000 0.989 66 E CA 0.745 57.101 56.400 -0.075 0.000 0.800 66 E CB -0.147 29.503 29.700 -0.084 0.000 0.746 66 E HN 0.167 nan 8.360 nan 0.000 0.452 67 L N 0.175 121.344 121.223 -0.090 0.000 2.046 67 L HA -0.191 4.147 4.340 -0.002 0.000 0.208 67 L C 2.142 178.990 176.870 -0.037 0.000 1.077 67 L CA 0.843 55.646 54.840 -0.062 0.000 0.747 67 L CB -0.200 41.815 42.059 -0.074 0.000 0.896 67 L HN 0.107 nan 8.230 nan 0.000 0.432 68 V N -0.041 119.842 119.914 -0.052 0.000 2.282 68 V HA -0.376 3.743 4.120 -0.002 0.000 0.249 68 V C 2.386 178.476 176.094 -0.007 0.000 1.057 68 V CA 1.907 64.194 62.300 -0.021 0.000 1.032 68 V CB -0.481 31.324 31.823 -0.030 0.000 0.645 68 V HN 0.397 nan 8.190 nan 0.000 0.447 69 L N -0.434 120.778 121.223 -0.019 0.000 2.013 69 L HA -0.270 4.069 4.340 -0.002 0.000 0.212 69 L C 2.839 179.704 176.870 -0.008 0.000 1.073 69 L CA 2.114 56.946 54.840 -0.013 0.000 0.753 69 L CB -0.375 41.672 42.059 -0.020 0.000 0.890 69 L HN 0.296 nan 8.230 nan 0.000 0.432 70 R N -0.091 120.402 120.500 -0.012 0.000 2.081 70 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 70 R C 2.237 178.537 176.300 -0.000 0.000 1.131 70 R CA 1.569 57.664 56.100 -0.009 0.000 0.960 70 R CB -0.210 30.082 30.300 -0.013 0.000 0.856 70 R HN 0.374 nan 8.270 nan 0.000 0.436 71 I N 0.716 121.292 120.570 0.010 0.000 2.202 71 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 71 I C 2.169 178.296 176.117 0.016 0.000 1.091 71 I CA 1.178 62.490 61.300 0.020 0.000 1.368 71 I CB -0.236 37.797 38.000 0.055 0.000 1.058 71 I HN 0.194 nan 8.210 nan 0.000 0.410 72 L N -0.022 121.212 121.223 0.019 0.000 2.042 72 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 72 L C 2.645 179.522 176.870 0.010 0.000 1.076 72 L CA 1.606 56.457 54.840 0.018 0.000 0.749 72 L CB -1.127 40.943 42.059 0.018 0.000 0.893 72 L HN 0.282 nan 8.230 nan 0.000 0.432 73 T N -0.455 114.102 114.554 0.005 0.000 2.643 73 T HA -0.165 4.184 4.350 -0.002 0.000 0.264 73 T C 2.008 176.709 174.700 0.002 0.000 1.045 73 T CA 1.539 63.641 62.100 0.002 0.000 1.155 73 T CB -0.291 68.576 68.868 -0.001 0.000 0.863 73 T HN 0.050 nan 8.240 nan 0.000 0.420 74 V N 2.008 121.921 119.914 -0.002 0.000 2.343 74 V HA -0.166 3.953 4.120 -0.002 0.000 0.247 74 V C 2.703 178.794 176.094 -0.005 0.000 1.051 74 V CA 1.746 64.042 62.300 -0.006 0.000 1.036 74 V CB -0.687 31.127 31.823 -0.015 0.000 0.654 74 V HN 0.405 nan 8.190 nan 0.000 0.451 75 R N 0.465 120.963 120.500 -0.004 0.000 2.091 75 R HA -0.263 4.076 4.340 -0.002 0.000 0.238 75 R C 2.241 178.548 176.300 0.011 0.000 1.136 75 R CA 2.366 58.465 56.100 -0.001 0.000 0.959 75 R CB -0.295 30.007 30.300 0.002 0.000 0.856 75 R HN 0.587 nan 8.270 nan 0.000 0.437 76 E N 0.870 121.077 120.200 0.011 0.000 2.051 76 E HA -0.173 4.175 4.350 -0.002 0.000 0.192 76 E C 1.689 178.298 176.600 0.015 0.000 0.991 76 E CA 1.895 58.303 56.400 0.014 0.000 0.799 76 E CB -0.167 29.540 29.700 0.011 0.000 0.748 76 E HN 0.375 nan 8.360 nan 0.000 0.449 77 N N 0.151 118.859 118.700 0.013 0.000 2.069 77 N HA -0.159 4.580 4.740 -0.002 0.000 0.191 77 N C 1.655 177.181 175.510 0.026 0.000 1.031 77 N CA 0.992 54.052 53.050 0.017 0.000 0.852 77 N CB -0.555 37.940 38.487 0.013 0.000 1.018 77 N HN 0.169 nan 8.380 nan 0.000 0.423 78 L N 1.384 122.621 121.223 0.022 0.000 2.012 78 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 78 L C 2.226 179.126 176.870 0.050 0.000 1.073 78 L CA 1.546 56.406 54.840 0.033 0.000 0.748 78 L CB -1.353 40.715 42.059 0.015 0.000 0.891 78 L HN 0.149 nan 8.230 nan 0.000 0.431 79 A N -0.820 122.025 122.820 0.041 0.000 1.851 79 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 79 A C 2.146 179.753 177.584 0.038 0.000 1.195 79 A CA 1.975 54.038 52.037 0.044 0.000 0.622 79 A CB -0.759 18.261 19.000 0.034 0.000 0.831 79 A HN 0.568 nan 8.150 nan 0.000 0.444 80 E N -0.925 119.291 120.200 0.026 0.000 2.130 80 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 80 E C 2.047 178.661 176.600 0.022 0.000 0.998 80 E CA 0.886 57.294 56.400 0.012 0.000 0.806 80 E CB -0.368 29.338 29.700 0.010 0.000 0.738 80 E HN 0.641 nan 8.360 nan 0.000 0.459 81 G N 0.242 109.078 108.800 0.060 0.000 2.403 81 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.216 81 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.216 81 G C 1.626 176.657 174.900 0.218 0.000 1.154 81 G CA 0.365 45.538 45.100 0.122 0.000 0.784 81 G HN 0.129 nan 8.290 nan 0.000 0.538 82 V N 0.185 120.201 119.914 0.171 0.000 2.795 82 V HA 0.175 4.294 4.120 -0.002 0.000 0.243 82 V C 2.730 178.935 176.094 0.185 0.000 1.069 82 V CA 0.379 62.824 62.300 0.242 0.000 1.089 82 V CB 0.028 31.949 31.823 0.164 0.000 0.756 82 V HN 0.277 nan 8.190 nan 0.000 0.471 83 L N 0.772 122.038 121.223 0.072 0.000 2.079 83 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 83 L C 2.881 179.737 176.870 -0.024 0.000 1.081 83 L CA 2.225 57.084 54.840 0.031 0.000 0.752 83 L CB -0.687 41.379 42.059 0.012 0.000 0.896 83 L HN 0.565 nan 8.230 nan 0.000 0.433 84 E N -0.288 119.824 120.200 -0.148 0.000 2.285 84 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 84 E C 1.682 178.121 176.600 -0.269 0.000 0.997 84 E CA 0.834 57.081 56.400 -0.255 0.000 0.845 84 E CB -0.777 28.692 29.700 -0.385 0.000 0.782 84 E HN 0.572 nan 8.360 nan 0.000 0.491 85 F N -0.004 119.952 119.950 0.011 0.000 2.664 85 F HA 0.231 4.757 4.527 -0.001 0.000 0.296 85 F C 2.124 177.930 175.800 0.010 0.000 1.125 85 F CA 0.096 58.102 58.000 0.009 0.000 1.444 85 F CB 0.136 39.143 39.000 0.012 0.000 1.114 85 F HN 0.083 nan 8.300 nan 0.000 0.576 86 L N 0.471 121.791 121.223 0.162 0.000 2.017 86 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 86 L C -0.304 176.605 176.870 0.066 0.000 1.073 86 L CA 1.484 56.387 54.840 0.105 0.000 0.745 86 L CB -1.863 40.243 42.059 0.078 0.000 0.894 86 L HN 0.065 nan 8.230 nan 0.000 0.432 87 P HA -0.221 nan 4.420 nan 0.000 0.215 87 P C 1.460 178.779 177.300 0.031 0.000 1.157 87 P CA 1.339 64.454 63.100 0.024 0.000 0.874 87 P CB -0.006 31.696 31.700 0.004 0.000 0.790 88 E N -0.691 119.539 120.200 0.049 0.000 2.047 88 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 88 E C 1.982 178.612 176.600 0.048 0.000 0.987 88 E CA 1.187 57.616 56.400 0.049 0.000 0.799 88 E CB -0.610 29.131 29.700 0.068 0.000 0.752 88 E HN 0.154 nan 8.360 nan 0.000 0.449 89 M N -0.011 119.629 119.600 0.066 0.000 2.117 89 M HA -0.157 4.322 4.480 -0.002 0.000 0.262 89 M C 2.246 178.565 176.300 0.032 0.000 1.065 89 M CA 1.085 56.414 55.300 0.049 0.000 1.114 89 M CB 0.088 32.726 32.600 0.064 0.000 1.361 89 M HN -0.017 nan 8.290 nan 0.000 0.408 90 V N 0.029 119.962 119.914 0.033 0.000 2.307 90 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 90 V C 2.225 178.329 176.094 0.017 0.000 1.045 90 V CA 1.506 63.818 62.300 0.019 0.000 1.024 90 V CB -0.816 31.016 31.823 0.016 0.000 0.651 90 V HN 0.453 nan 8.190 nan 0.000 0.449 91 L N 0.237 121.470 121.223 0.017 0.000 2.012 91 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 91 L C 2.561 179.440 176.870 0.014 0.000 1.073 91 L CA 2.149 56.997 54.840 0.014 0.000 0.748 91 L CB -0.808 41.256 42.059 0.009 0.000 0.891 91 L HN 0.291 nan 8.230 nan 0.000 0.431 92 S N -0.826 114.883 115.700 0.015 0.000 2.359 92 S HA -0.222 4.247 4.470 -0.002 0.000 0.224 92 S C 1.846 176.451 174.600 0.009 0.000 1.035 92 S CA 1.246 59.453 58.200 0.012 0.000 1.018 92 S CB -0.322 62.886 63.200 0.013 0.000 0.876 92 S HN 0.519 nan 8.310 nan 0.000 0.448 93 Q N 0.553 120.359 119.800 0.010 0.000 2.096 93 Q HA -0.041 4.298 4.340 -0.002 0.000 0.204 93 Q C 2.233 178.240 176.000 0.012 0.000 0.982 93 Q CA 1.165 56.973 55.803 0.007 0.000 0.850 93 Q CB -0.510 28.233 28.738 0.008 0.000 0.901 93 Q HN 0.560 nan 8.270 nan 0.000 0.422 94 I N 0.568 121.148 120.570 0.017 0.000 2.252 94 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 94 I C 2.277 178.410 176.117 0.027 0.000 1.102 94 I CA 1.104 62.419 61.300 0.026 0.000 1.385 94 I CB -0.140 37.875 38.000 0.026 0.000 1.064 94 I HN 0.143 nan 8.210 nan 0.000 0.414 95 K N 0.263 120.673 120.400 0.018 0.000 2.063 95 K HA -0.275 4.044 4.320 -0.002 0.000 0.208 95 K C 2.145 178.750 176.600 0.008 0.000 1.048 95 K CA 1.588 57.884 56.287 0.015 0.000 0.928 95 K CB -0.258 32.248 32.500 0.010 0.000 0.713 95 K HN 0.365 nan 8.250 nan 0.000 0.442 96 Q N 0.692 120.492 119.800 -0.000 0.000 2.020 96 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 96 Q C 2.265 178.245 176.000 -0.033 0.000 0.982 96 Q CA 1.938 57.731 55.803 -0.015 0.000 0.838 96 Q CB -0.124 28.603 28.738 -0.018 0.000 0.899 96 Q HN 0.190 nan 8.270 nan 0.000 0.423 97 S N 0.279 115.965 115.700 -0.023 0.000 2.370 97 S HA -0.180 4.289 4.470 -0.002 0.000 0.226 97 S C 1.633 176.234 174.600 0.003 0.000 1.033 97 S CA 1.592 59.765 58.200 -0.046 0.000 1.011 97 S CB -0.351 62.874 63.200 0.041 0.000 0.852 97 S HN 0.474 nan 8.310 nan 0.000 0.457 98 N N 1.254 119.993 118.700 0.064 0.000 2.069 98 N HA -0.056 4.683 4.740 -0.002 0.000 0.191 98 N C 1.866 177.404 175.510 0.047 0.000 1.031 98 N CA 1.454 54.554 53.050 0.084 0.000 0.852 98 N CB -1.309 37.212 38.487 0.056 0.000 1.018 98 N HN 0.528 nan 8.380 nan 0.000 0.423 99 G N 1.020 109.825 108.800 0.008 0.000 2.440 99 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 99 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 99 G C 1.576 176.458 174.900 -0.030 0.000 1.154 99 G CA 0.762 45.858 45.100 -0.007 0.000 0.767 99 G HN 0.277 nan 8.290 nan 0.000 0.552 100 N N 0.408 119.055 118.700 -0.088 0.000 2.058 100 N HA -0.085 4.654 4.740 -0.002 0.000 0.191 100 N C 1.955 177.380 175.510 -0.142 0.000 1.037 100 N CA 1.168 54.123 53.050 -0.159 0.000 0.848 100 N CB -0.622 37.698 38.487 -0.279 0.000 1.021 100 N HN 0.357 nan 8.380 nan 0.000 0.422 101 H N 0.902 119.973 119.070 0.000 0.000 2.357 101 H HA 0.079 4.635 4.556 0.000 0.000 0.301 101 H C 2.120 177.448 175.328 0.000 0.000 1.082 101 H CA 0.942 56.990 56.048 0.000 0.000 1.342 101 H CB -0.018 29.744 29.762 -0.000 0.000 1.389 101 H HN 0.237 nan 8.280 nan 0.000 0.511 102 R N 0.437 121.001 120.500 0.107 0.000 2.083 102 R HA -0.139 4.200 4.340 -0.002 0.000 0.237 102 R C 2.540 178.862 176.300 0.037 0.000 1.137 102 R CA 1.356 57.491 56.100 0.058 0.000 0.951 102 R CB -0.190 30.134 30.300 0.040 0.000 0.851 102 R HN 0.223 nan 8.270 nan 0.000 0.434 103 R N 0.212 120.725 120.500 0.021 0.000 2.081 103 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 103 R C 2.412 178.722 176.300 0.017 0.000 1.131 103 R CA 1.825 57.931 56.100 0.010 0.000 0.960 103 R CB -0.287 30.010 30.300 -0.005 0.000 0.856 103 R HN 0.085 nan 8.270 nan 0.000 0.436 104 S N 0.450 116.166 115.700 0.026 0.000 2.368 104 S HA -0.134 4.335 4.470 -0.002 0.000 0.225 104 S C 1.889 176.513 174.600 0.040 0.000 1.030 104 S CA 1.282 59.505 58.200 0.038 0.000 0.999 104 S CB -0.241 62.999 63.200 0.066 0.000 0.844 104 S HN 0.454 nan 8.310 nan 0.000 0.459 105 L N 0.826 122.078 121.223 0.048 0.000 2.093 105 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 105 L C 2.378 179.261 176.870 0.022 0.000 1.085 105 L CA 1.199 56.060 54.840 0.034 0.000 0.755 105 L CB -0.278 41.803 42.059 0.036 0.000 0.904 105 L HN 0.389 nan 8.230 nan 0.000 0.435 106 L N -0.246 120.989 121.223 0.021 0.000 2.017 106 L HA -0.273 4.066 4.340 -0.002 0.000 0.208 106 L C 2.393 179.270 176.870 0.012 0.000 1.073 106 L CA 1.831 56.679 54.840 0.014 0.000 0.745 106 L CB -0.301 41.766 42.059 0.012 0.000 0.894 106 L HN 0.389 nan 8.230 nan 0.000 0.432 107 E N -0.717 119.490 120.200 0.013 0.000 2.209 107 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 107 E C 2.073 178.679 176.600 0.011 0.000 0.993 107 E CA 0.792 57.198 56.400 0.010 0.000 0.819 107 E CB 0.048 29.754 29.700 0.010 0.000 0.745 107 E HN 0.211 nan 8.360 nan 0.000 0.477 108 R N 0.384 120.892 120.500 0.013 0.000 2.193 108 R HA 0.094 4.433 4.340 -0.002 0.000 0.213 108 R C 0.788 177.093 176.300 0.008 0.000 1.055 108 R CA 0.232 56.339 56.100 0.012 0.000 0.995 108 R CB -0.195 30.113 30.300 0.014 0.000 0.893 108 R HN 0.056 nan 8.270 nan 0.000 0.459 109 L N 0.000 121.228 121.223 0.008 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.844 54.840 0.006 0.000 0.813 109 L CB 0.000 42.063 42.059 0.006 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502