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 2pei_1_E DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAXXL ENKELVLRIL TVRENLAEGV LEFLPEXVLS QIKQSNGNHR DATA SEQUENCE RSLLER 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 4 K N 1.050 121.514 120.400 0.106 0.000 2.067 4 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 4 K C 1.955 178.594 176.600 0.066 0.000 1.048 4 K CA 0.567 56.893 56.287 0.066 0.000 0.954 4 K CB 0.316 32.830 32.500 0.023 0.000 0.737 4 K HN 0.381 nan 8.250 nan 0.000 0.444 5 K N 1.667 122.106 120.400 0.064 0.000 2.020 5 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 5 K C 2.090 178.723 176.600 0.055 0.000 1.050 5 K CA 1.674 57.992 56.287 0.052 0.000 0.929 5 K CB -0.189 32.340 32.500 0.048 0.000 0.714 5 K HN -0.033 nan 8.250 nan 0.000 0.443 6 V N 1.285 121.244 119.914 0.076 0.000 2.392 6 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 6 V C 2.450 178.569 176.094 0.042 0.000 1.059 6 V CA 1.958 64.289 62.300 0.051 0.000 1.051 6 V CB -0.736 31.113 31.823 0.043 0.000 0.658 6 V HN 0.499 nan 8.190 nan 0.000 0.455 7 A N -0.053 122.805 122.820 0.064 0.000 1.930 7 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 7 A C 2.275 179.879 177.584 0.034 0.000 1.175 7 A CA 1.961 54.027 52.037 0.049 0.000 0.627 7 A CB -0.355 18.683 19.000 0.062 0.000 0.815 7 A HN 0.568 nan 8.150 nan 0.000 0.443 8 K N -0.037 120.383 120.400 0.034 0.000 2.062 8 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 8 K C 1.899 178.513 176.600 0.024 0.000 1.051 8 K CA 1.434 57.737 56.287 0.028 0.000 0.941 8 K CB -0.168 32.348 32.500 0.027 0.000 0.719 8 K HN 0.596 nan 8.250 nan 0.000 0.440 9 E N 0.237 120.450 120.200 0.022 0.000 2.110 9 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 9 E C 1.803 178.409 176.600 0.010 0.000 0.988 9 E CA 1.454 57.863 56.400 0.015 0.000 0.804 9 E CB -0.136 29.570 29.700 0.010 0.000 0.745 9 E HN 0.287 nan 8.360 nan 0.000 0.458 10 T N 0.775 115.333 114.554 0.007 0.000 2.904 10 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 10 T C 1.996 176.702 174.700 0.010 0.000 1.059 10 T CA 0.972 63.072 62.100 -0.001 0.000 1.137 10 T CB -0.048 68.815 68.868 -0.008 0.000 0.879 10 T HN 0.227 nan 8.240 nan 0.000 0.467 11 A N 1.049 123.880 122.820 0.019 0.000 1.929 11 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 11 A C 2.225 179.829 177.584 0.034 0.000 1.176 11 A CA 0.865 52.918 52.037 0.027 0.000 0.628 11 A CB -0.655 18.361 19.000 0.027 0.000 0.816 11 A HN 0.484 nan 8.150 nan 0.000 0.444 12 I N -0.550 120.038 120.570 0.031 0.000 2.252 12 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 12 I C 2.535 178.678 176.117 0.042 0.000 1.102 12 I CA 1.645 62.966 61.300 0.035 0.000 1.385 12 I CB -0.326 37.692 38.000 0.030 0.000 1.064 12 I HN 0.233 nan 8.210 nan 0.000 0.414 13 T N 0.901 115.475 114.554 0.033 0.000 2.777 13 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 13 T C 1.857 176.603 174.700 0.078 0.000 1.040 13 T CA 0.944 63.068 62.100 0.039 0.000 1.141 13 T CB -0.157 68.714 68.868 0.006 0.000 0.868 13 T HN 0.059 nan 8.240 nan 0.000 0.444 14 L N 1.463 122.725 121.223 0.066 0.000 2.042 14 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 14 L C 2.579 179.534 176.870 0.141 0.000 1.076 14 L CA 1.669 56.575 54.840 0.110 0.000 0.749 14 L CB -1.154 40.947 42.059 0.070 0.000 0.893 14 L HN 0.355 nan 8.230 nan 0.000 0.432 15 Q N -1.498 118.358 119.800 0.094 0.000 2.124 15 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 15 Q C 2.332 178.382 176.000 0.084 0.000 0.977 15 Q CA 1.978 57.830 55.803 0.081 0.000 0.850 15 Q CB 0.001 28.775 28.738 0.061 0.000 0.901 15 Q HN 0.514 nan 8.270 nan 0.000 0.429 16 S N -0.988 114.765 115.700 0.089 0.000 2.425 16 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 16 S C 1.764 176.423 174.600 0.098 0.000 1.024 16 S CA 0.387 58.628 58.200 0.068 0.000 0.951 16 S CB -0.402 62.827 63.200 0.049 0.000 0.796 16 S HN 0.632 nan 8.310 nan 0.000 0.498 17 Y N 2.048 122.373 120.300 0.041 0.000 2.220 17 Y HA 0.180 4.730 4.550 0.000 0.000 0.291 17 Y C 1.892 177.878 175.900 0.143 0.000 1.129 17 Y CA 1.504 59.658 58.100 0.089 0.000 1.161 17 Y CB -0.343 38.146 38.460 0.048 0.000 0.997 17 Y HN 0.233 nan 8.280 nan 0.000 0.522 18 L N -0.816 120.497 121.223 0.151 0.000 2.187 18 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 18 L C 2.201 179.056 176.870 -0.025 0.000 1.100 18 L CA 1.646 56.514 54.840 0.047 0.000 0.765 18 L CB -0.879 41.232 42.059 0.087 0.000 0.904 18 L HN 0.226 nan 8.230 nan 0.000 0.437 19 T N -1.142 113.411 114.554 -0.002 0.000 2.701 19 T HA -0.241 4.109 4.350 -0.000 0.000 0.263 19 T C 1.693 176.343 174.700 -0.082 0.000 1.040 19 T CA 1.499 63.586 62.100 -0.022 0.000 1.147 19 T CB -0.424 68.442 68.868 -0.003 0.000 0.865 19 T HN 0.380 nan 8.240 nan 0.000 0.426 20 Y N 2.111 122.272 120.300 -0.231 0.000 2.114 20 Y HA -0.288 4.262 4.550 -0.000 0.000 0.282 20 Y C 2.635 178.382 175.900 -0.256 0.000 1.165 20 Y CA 1.955 59.890 58.100 -0.276 0.000 1.148 20 Y CB -0.596 37.665 38.460 -0.332 0.000 0.972 20 Y HN 0.089 nan 8.280 nan 0.000 0.504 21 Q N 0.553 120.014 119.800 -0.565 0.000 2.124 21 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 21 Q C 2.393 178.191 176.000 -0.337 0.000 0.977 21 Q CA 1.880 57.343 55.803 -0.566 0.000 0.850 21 Q CB -0.667 27.866 28.738 -0.342 0.000 0.901 21 Q HN 0.618 nan 8.270 nan 0.000 0.429 22 A N -0.783 121.912 122.820 -0.208 0.000 1.933 22 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 22 A C 2.212 179.720 177.584 -0.127 0.000 1.175 22 A CA 1.614 53.578 52.037 -0.121 0.000 0.628 22 A CB -0.749 18.217 19.000 -0.057 0.000 0.814 22 A HN 0.268 nan 8.150 nan 0.000 0.444 23 V N 0.775 120.593 119.914 -0.160 0.000 2.515 23 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 23 V C 2.636 178.638 176.094 -0.152 0.000 1.058 23 V CA 2.239 64.476 62.300 -0.104 0.000 1.064 23 V CB -0.929 30.867 31.823 -0.045 0.000 0.675 23 V HN 0.775 nan 8.190 nan 0.000 0.461 24 R N -0.421 119.904 120.500 -0.292 0.000 2.100 24 R HA 0.040 4.380 4.340 -0.000 0.000 0.220 24 R C 2.246 178.462 176.300 -0.141 0.000 1.091 24 R CA 0.672 56.636 56.100 -0.227 0.000 0.986 24 R CB -0.617 29.501 30.300 -0.303 0.000 0.888 24 R HN 0.244 nan 8.270 nan 0.000 0.444 25 L N 1.533 122.673 121.223 -0.138 0.000 1.963 25 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 25 L C 2.454 179.291 176.870 -0.054 0.000 1.076 25 L CA 2.021 56.813 54.840 -0.081 0.000 0.772 25 L CB -0.621 41.395 42.059 -0.071 0.000 0.892 25 L HN 0.255 nan 8.230 nan 0.000 0.435 26 I N -0.853 119.688 120.570 -0.049 0.000 2.208 26 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 26 I C 2.846 178.955 176.117 -0.013 0.000 1.097 26 I CA 1.595 62.881 61.300 -0.023 0.000 1.363 26 I CB -0.252 37.741 38.000 -0.011 0.000 1.051 26 I HN 0.321 nan 8.210 nan 0.000 0.413 27 S N -0.044 115.645 115.700 -0.017 0.000 2.355 27 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 27 S C 2.103 176.700 174.600 -0.005 0.000 1.031 27 S CA 1.195 59.395 58.200 0.000 0.000 0.993 27 S CB -0.144 63.054 63.200 -0.003 0.000 0.859 27 S HN 0.335 nan 8.310 nan 0.000 0.453 28 Q N 1.008 120.795 119.800 -0.021 0.000 2.014 28 Q HA -0.205 4.135 4.340 -0.000 0.000 0.207 28 Q C 2.385 178.379 176.000 -0.011 0.000 0.993 28 Q CA 2.160 57.953 55.803 -0.017 0.000 0.850 28 Q CB -0.954 27.769 28.738 -0.026 0.000 0.916 28 Q HN 0.730 nan 8.270 nan 0.000 0.417 29 Q N 0.102 119.894 119.800 -0.013 0.000 2.029 29 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 29 Q C 2.298 178.295 176.000 -0.005 0.000 0.999 29 Q CA 1.571 57.368 55.803 -0.010 0.000 0.857 29 Q CB -0.353 28.378 28.738 -0.012 0.000 0.926 29 Q HN 0.334 nan 8.270 nan 0.000 0.415 30 L N 0.906 122.128 121.223 -0.001 0.000 2.261 30 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 30 L C 2.536 179.411 176.870 0.008 0.000 1.114 30 L CA 1.064 55.906 54.840 0.003 0.000 0.777 30 L CB -0.693 41.374 42.059 0.012 0.000 0.910 30 L HN 0.333 nan 8.230 nan 0.000 0.440 31 S N -0.789 114.917 115.700 0.009 0.000 2.419 31 S HA -0.248 4.222 4.470 -0.000 0.000 0.233 31 S C 1.769 176.374 174.600 0.007 0.000 1.016 31 S CA 1.361 59.568 58.200 0.011 0.000 0.974 31 S CB -0.190 63.017 63.200 0.011 0.000 0.786 31 S HN 0.543 nan 8.310 nan 0.000 0.492 32 E N 1.060 121.262 120.200 0.002 0.000 2.051 32 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 32 E C 1.563 178.162 176.600 -0.001 0.000 0.979 32 E CA 1.492 57.893 56.400 0.000 0.000 0.803 32 E CB -0.041 29.658 29.700 -0.002 0.000 0.761 32 E HN 0.615 nan 8.360 nan 0.000 0.451 33 T N -0.035 114.518 114.554 -0.003 0.000 3.039 33 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 33 T C 0.475 175.170 174.700 -0.007 0.000 1.052 33 T CA 0.151 62.248 62.100 -0.006 0.000 1.125 33 T CB 0.189 69.052 68.868 -0.009 0.000 0.908 33 T HN 0.049 nan 8.240 nan 0.000 0.473 34 N N 1.291 119.988 118.700 -0.005 0.000 2.687 34 N HA 0.149 4.889 4.740 -0.000 0.000 0.275 34 N C -2.426 173.087 175.510 0.005 0.000 1.789 34 N CA -0.872 52.174 53.050 -0.007 0.000 0.806 34 N CB 2.067 40.544 38.487 -0.016 0.000 1.256 34 N HN 0.173 nan 8.380 nan 0.000 0.500 35 P HA -0.148 nan 4.420 nan 0.000 0.215 35 P C 1.667 178.989 177.300 0.036 0.000 1.157 35 P CA 1.381 64.494 63.100 0.022 0.000 0.868 35 P CB 0.222 31.933 31.700 0.018 0.000 0.788 36 G N 0.184 109.002 108.800 0.029 0.000 2.513 36 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 36 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 36 G C 1.775 176.720 174.900 0.075 0.000 1.160 36 G CA 1.057 46.184 45.100 0.044 0.000 0.767 36 G HN 0.333 nan 8.290 nan 0.000 0.571 37 Q N -0.226 119.596 119.800 0.036 0.000 2.226 37 Q HA 0.088 4.428 4.340 -0.000 0.000 0.204 37 Q C 2.760 178.849 176.000 0.148 0.000 0.975 37 Q CA 1.220 57.049 55.803 0.043 0.000 0.866 37 Q CB -0.167 28.553 28.738 -0.029 0.000 0.915 37 Q HN 0.512 nan 8.270 nan 0.000 0.440 38 A N -0.185 122.700 122.820 0.108 0.000 1.911 38 A HA -0.053 4.267 4.320 -0.000 0.000 0.212 38 A C 1.817 179.474 177.584 0.120 0.000 1.189 38 A CA 0.431 52.530 52.037 0.104 0.000 0.639 38 A CB -0.336 18.698 19.000 0.057 0.000 0.839 38 A HN 0.323 nan 8.150 nan 0.000 0.449 39 I N -1.610 119.027 120.570 0.113 0.000 2.087 39 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 39 I C 2.296 178.506 176.117 0.155 0.000 1.054 39 I CA 2.217 63.583 61.300 0.111 0.000 1.311 39 I CB -0.395 37.665 38.000 0.101 0.000 1.024 39 I HN 0.712 nan 8.210 nan 0.000 0.402 40 W N 0.515 121.826 121.300 0.019 0.000 2.325 40 W HA -0.289 4.371 4.660 0.000 0.000 0.299 40 W C 2.297 178.847 176.519 0.051 0.000 1.215 40 W CA 1.456 58.819 57.345 0.029 0.000 1.244 40 W CB -0.269 29.190 29.460 -0.001 0.000 1.140 40 W HN 0.139 nan 8.180 nan 0.000 0.523 41 L N 1.152 122.522 121.223 0.245 0.000 2.017 41 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 41 L C 2.496 179.361 176.870 -0.009 0.000 1.073 41 L CA 2.645 57.533 54.840 0.081 0.000 0.745 41 L CB -1.574 40.596 42.059 0.186 0.000 0.894 41 L HN 0.115 nan 8.230 nan 0.000 0.432 42 G N -1.671 107.148 108.800 0.031 0.000 2.422 42 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 42 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 42 G C 1.486 176.380 174.900 -0.011 0.000 1.140 42 G CA 0.586 45.704 45.100 0.030 0.000 0.775 42 G HN 0.482 nan 8.290 nan 0.000 0.545 43 E N -0.468 119.692 120.200 -0.067 0.000 2.033 43 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 43 E C 2.014 178.499 176.600 -0.191 0.000 0.979 43 E CA 0.214 56.550 56.400 -0.107 0.000 0.802 43 E CB -0.238 29.403 29.700 -0.099 0.000 0.763 43 E HN 0.355 nan 8.360 nan 0.000 0.449 44 F N 2.030 121.630 119.950 -0.584 0.000 2.106 44 F HA -0.347 4.179 4.527 -0.000 0.000 0.299 44 F C 2.326 177.910 175.800 -0.360 0.000 1.082 44 F CA 1.784 59.362 58.000 -0.704 0.000 1.244 44 F CB -0.175 38.125 39.000 -1.166 0.000 0.997 44 F HN -0.095 nan 8.300 nan 0.000 0.486 45 S N -0.523 115.176 115.700 -0.001 0.000 2.423 45 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 45 S C 1.755 176.362 174.600 0.013 0.000 1.014 45 S CA 1.121 59.407 58.200 0.143 0.000 0.965 45 S CB -0.273 63.042 63.200 0.191 0.000 0.785 45 S HN 0.408 nan 8.310 nan 0.000 0.495 46 K N 0.579 120.950 120.400 -0.049 0.000 2.360 46 K HA 0.048 4.368 4.320 -0.000 0.000 0.201 46 K C 1.992 178.556 176.600 -0.060 0.000 1.046 46 K CA 0.755 57.014 56.287 -0.047 0.000 0.945 46 K CB 0.055 32.527 32.500 -0.047 0.000 0.750 46 K HN 0.234 nan 8.250 nan 0.000 0.464 47 R N -0.885 119.549 120.500 -0.109 0.000 2.316 47 R HA 0.126 4.466 4.340 -0.000 0.000 0.201 47 R C -0.038 176.332 176.300 0.116 0.000 0.888 47 R CA 0.190 56.282 56.100 -0.015 0.000 1.041 47 R CB 0.656 30.949 30.300 -0.012 0.000 1.115 47 R HN 0.308 nan 8.270 nan 0.000 0.559 48 H N 1.682 120.555 119.070 -0.328 0.000 2.823 48 H HA 0.273 4.828 4.556 -0.000 0.000 0.332 48 H C -2.551 172.801 175.328 0.040 0.000 0.980 48 H CA -2.506 53.427 56.048 -0.191 0.000 1.286 48 H CB 2.002 31.575 29.762 -0.314 0.000 1.541 48 H HN -0.101 nan 8.280 nan 0.000 0.521 49 P HA 0.022 nan 4.420 nan 0.000 0.276 49 P C 0.801 178.155 177.300 0.089 0.000 1.243 49 P CA -0.077 63.075 63.100 0.087 0.000 0.768 49 P CB 1.571 33.292 31.700 0.035 0.000 0.856 50 I N 2.290 122.811 120.570 -0.083 0.000 2.756 50 I HA -0.270 3.900 4.170 -0.000 0.000 0.262 50 I C 1.798 177.828 176.117 -0.146 0.000 1.225 50 I CA 1.176 62.257 61.300 -0.365 0.000 1.472 50 I CB 0.102 37.720 38.000 -0.636 0.000 1.094 50 I HN 0.253 nan 8.210 nan 0.000 0.454 51 Q N 1.068 120.830 119.800 -0.064 0.000 2.096 51 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 51 Q C 0.556 176.560 176.000 0.007 0.000 0.982 51 Q CA 1.317 57.104 55.803 -0.027 0.000 0.850 51 Q CB -0.136 28.589 28.738 -0.021 0.000 0.901 51 Q HN 0.435 nan 8.270 nan 0.000 0.422 52 E N -0.212 120.007 120.200 0.032 0.000 1.856 52 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 52 E C 0.612 177.269 176.600 0.095 0.000 1.137 52 E CA 0.109 56.544 56.400 0.058 0.000 1.007 52 E CB 0.327 30.064 29.700 0.061 0.000 1.117 52 E HN 0.279 nan 8.360 nan 0.000 0.438 53 S N 1.720 117.466 115.700 0.075 0.000 2.382 53 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 53 S C 1.406 176.108 174.600 0.170 0.000 1.027 53 S CA 0.986 59.247 58.200 0.101 0.000 0.991 53 S CB 0.039 63.275 63.200 0.059 0.000 0.823 53 S HN 0.351 nan 8.310 nan 0.000 0.469 54 D N 1.431 121.908 120.400 0.128 0.000 2.117 54 D HA -0.001 4.639 4.640 -0.000 0.000 0.197 54 D C 1.870 178.262 176.300 0.153 0.000 0.987 54 D CA 0.769 54.845 54.000 0.126 0.000 0.829 54 D CB -0.350 40.502 40.800 0.087 0.000 0.961 54 D HN 0.252 nan 8.370 nan 0.000 0.460 55 L N 0.253 121.567 121.223 0.151 0.000 2.131 55 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 55 L C 2.182 179.203 176.870 0.252 0.000 1.092 55 L CA 1.217 56.154 54.840 0.161 0.000 0.759 55 L CB -1.120 41.012 42.059 0.122 0.000 0.903 55 L HN 0.147 nan 8.230 nan 0.000 0.435 56 Y N -0.571 119.822 120.300 0.155 0.000 2.200 56 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 56 Y C 2.283 178.335 175.900 0.254 0.000 1.137 56 Y CA 1.512 59.751 58.100 0.231 0.000 1.163 56 Y CB -0.048 38.523 38.460 0.185 0.000 0.988 56 Y HN 0.094 nan 8.280 nan 0.000 0.518 57 L N -0.210 121.204 121.223 0.319 0.000 2.291 57 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 57 L C 2.248 179.184 176.870 0.110 0.000 1.120 57 L CA 1.176 56.121 54.840 0.175 0.000 0.799 57 L CB -0.361 41.803 42.059 0.174 0.000 0.925 57 L HN 0.256 nan 8.230 nan 0.000 0.446 58 E N 0.361 120.645 120.200 0.139 0.000 2.076 58 E HA -0.002 4.348 4.350 -0.000 0.000 0.190 58 E C 1.323 178.003 176.600 0.134 0.000 0.979 58 E CA 0.478 56.946 56.400 0.113 0.000 0.807 58 E CB 0.109 29.874 29.700 0.108 0.000 0.761 58 E HN 0.451 nan 8.360 nan 0.000 0.454 63 E N -0.957 119.282 120.200 0.066 0.000 2.406 63 E HA 0.294 4.644 4.350 -0.000 0.000 0.204 63 E C 0.213 176.738 176.600 -0.125 0.000 0.820 63 E CA 0.031 56.465 56.400 0.055 0.000 1.136 63 E CB 1.110 30.978 29.700 0.280 0.000 1.129 63 E HN 0.069 nan 8.360 nan 0.000 0.530 64 N N 0.867 119.471 118.700 -0.160 0.000 2.701 64 N HA 0.116 4.856 4.740 -0.000 0.000 0.258 64 N C -0.211 175.203 175.510 -0.160 0.000 1.262 64 N CA 0.072 52.965 53.050 -0.261 0.000 0.780 64 N CB 1.086 39.241 38.487 -0.554 0.000 1.380 64 N HN -0.103 nan 8.380 nan 0.000 0.548 65 K N 0.773 121.105 120.400 -0.112 0.000 2.147 65 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 65 K C 1.384 177.940 176.600 -0.073 0.000 1.049 65 K CA 1.060 57.302 56.287 -0.074 0.000 0.936 65 K CB 0.343 32.810 32.500 -0.055 0.000 0.722 65 K HN 0.542 nan 8.250 nan 0.000 0.446 66 E N 0.851 120.994 120.200 -0.095 0.000 2.077 66 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 66 E C 1.832 178.391 176.600 -0.068 0.000 0.989 66 E CA 1.038 57.390 56.400 -0.079 0.000 0.800 66 E CB 0.070 29.712 29.700 -0.098 0.000 0.746 66 E HN 0.255 nan 8.360 nan 0.000 0.452 67 L N 0.075 121.246 121.223 -0.086 0.000 2.179 67 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 67 L C 2.453 179.305 176.870 -0.030 0.000 1.096 67 L CA 0.214 55.024 54.840 -0.051 0.000 0.779 67 L CB -0.144 41.889 42.059 -0.042 0.000 0.922 67 L HN 0.047 nan 8.230 nan 0.000 0.443 68 V N 0.346 120.234 119.914 -0.043 0.000 2.261 68 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 68 V C 2.436 178.530 176.094 0.000 0.000 1.047 68 V CA 1.748 64.038 62.300 -0.017 0.000 1.015 68 V CB -0.429 31.381 31.823 -0.021 0.000 0.642 68 V HN 0.332 nan 8.190 nan 0.000 0.446 69 L N -0.455 120.761 121.223 -0.011 0.000 2.042 69 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 69 L C 2.746 179.615 176.870 -0.001 0.000 1.076 69 L CA 1.965 56.802 54.840 -0.005 0.000 0.749 69 L CB -0.594 41.456 42.059 -0.013 0.000 0.893 69 L HN 0.267 nan 8.230 nan 0.000 0.432 70 R N 0.519 121.015 120.500 -0.006 0.000 2.075 70 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 70 R C 2.359 178.662 176.300 0.005 0.000 1.126 70 R CA 1.276 57.373 56.100 -0.004 0.000 0.963 70 R CB -0.189 30.105 30.300 -0.010 0.000 0.858 70 R HN 0.270 nan 8.270 nan 0.000 0.435 71 I N 1.066 121.645 120.570 0.015 0.000 2.151 71 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 71 I C 2.175 178.309 176.117 0.028 0.000 1.080 71 I CA 1.421 62.738 61.300 0.028 0.000 1.339 71 I CB -0.267 37.771 38.000 0.062 0.000 1.039 71 I HN 0.244 nan 8.210 nan 0.000 0.409 72 L N -0.295 120.947 121.223 0.030 0.000 2.012 72 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 72 L C 2.631 179.514 176.870 0.022 0.000 1.073 72 L CA 1.726 56.585 54.840 0.031 0.000 0.748 72 L CB -1.081 40.995 42.059 0.028 0.000 0.891 72 L HN 0.234 nan 8.230 nan 0.000 0.431 73 T N -0.578 113.984 114.554 0.014 0.000 2.674 73 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 73 T C 1.963 176.669 174.700 0.010 0.000 1.039 73 T CA 1.407 63.514 62.100 0.011 0.000 1.150 73 T CB -0.184 68.687 68.868 0.006 0.000 0.864 73 T HN 0.045 nan 8.240 nan 0.000 0.427 74 V N 2.604 122.522 119.914 0.006 0.000 2.594 74 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 74 V C 2.661 178.757 176.094 0.003 0.000 1.069 74 V CA 1.670 63.970 62.300 0.001 0.000 1.082 74 V CB -0.703 31.115 31.823 -0.008 0.000 0.680 74 V HN 0.491 nan 8.190 nan 0.000 0.469 75 R N 0.644 121.149 120.500 0.008 0.000 2.119 75 R HA -0.111 4.229 4.340 -0.000 0.000 0.222 75 R C 2.012 178.326 176.300 0.023 0.000 1.088 75 R CA 1.758 57.866 56.100 0.013 0.000 0.984 75 R CB -0.305 30.006 30.300 0.018 0.000 0.884 75 R HN 0.580 nan 8.270 nan 0.000 0.447 76 E N 0.545 120.759 120.200 0.023 0.000 2.152 76 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 76 E C 1.243 177.857 176.600 0.025 0.000 0.983 76 E CA 0.896 57.311 56.400 0.024 0.000 0.818 76 E CB 0.144 29.857 29.700 0.021 0.000 0.758 76 E HN 0.377 nan 8.360 nan 0.000 0.467 77 N N 0.401 119.114 118.700 0.021 0.000 2.135 77 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 77 N C 1.696 177.225 175.510 0.033 0.000 1.027 77 N CA 0.569 53.633 53.050 0.024 0.000 0.849 77 N CB -0.282 38.215 38.487 0.017 0.000 1.002 77 N HN 0.132 nan 8.380 nan 0.000 0.425 78 L N 1.582 122.823 121.223 0.030 0.000 2.013 78 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 78 L C 2.326 179.231 176.870 0.059 0.000 1.073 78 L CA 1.461 56.325 54.840 0.041 0.000 0.753 78 L CB -1.535 40.541 42.059 0.028 0.000 0.890 78 L HN 0.116 nan 8.230 nan 0.000 0.432 79 A N -1.123 121.728 122.820 0.052 0.000 1.908 79 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 79 A C 2.166 179.780 177.584 0.050 0.000 1.181 79 A CA 1.568 53.638 52.037 0.055 0.000 0.627 79 A CB -0.383 18.643 19.000 0.045 0.000 0.818 79 A HN 0.498 nan 8.150 nan 0.000 0.445 80 E N -0.754 119.471 120.200 0.042 0.000 2.107 80 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 80 E C 2.120 178.755 176.600 0.059 0.000 0.982 80 E CA 1.074 57.494 56.400 0.033 0.000 0.809 80 E CB -0.460 29.256 29.700 0.027 0.000 0.756 80 E HN 0.602 nan 8.360 nan 0.000 0.459 81 G N 0.458 109.312 108.800 0.089 0.000 2.534 81 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 81 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 81 G C 1.576 176.628 174.900 0.253 0.000 1.128 81 G CA 0.317 45.507 45.100 0.150 0.000 0.784 81 G HN 0.136 nan 8.290 nan 0.000 0.542 82 V N -0.434 119.599 119.914 0.199 0.000 3.219 82 V HA 0.255 4.375 4.120 -0.000 0.000 0.240 82 V C 2.528 178.754 176.094 0.219 0.000 1.222 82 V CA 0.102 62.550 62.300 0.248 0.000 1.181 82 V CB 0.195 32.113 31.823 0.158 0.000 0.941 82 V HN 0.259 nan 8.190 nan 0.000 0.471 83 L N 0.985 122.270 121.223 0.104 0.000 2.083 83 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 83 L C 2.540 179.403 176.870 -0.013 0.000 1.083 83 L CA 2.256 57.127 54.840 0.053 0.000 0.752 83 L CB -0.413 41.662 42.059 0.027 0.000 0.899 83 L HN 0.579 nan 8.230 nan 0.000 0.433 84 E N -0.426 119.684 120.200 -0.150 0.000 2.418 84 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 84 E C 1.727 178.115 176.600 -0.354 0.000 1.026 84 E CA 0.914 57.133 56.400 -0.301 0.000 0.862 84 E CB -0.184 29.259 29.700 -0.429 0.000 0.799 84 E HN 0.479 nan 8.360 nan 0.000 0.518 85 F N 0.775 120.734 119.950 0.014 0.000 2.619 85 F HA 0.200 4.727 4.527 -0.000 0.000 0.293 85 F C 1.996 177.802 175.800 0.009 0.000 1.119 85 F CA -0.047 57.960 58.000 0.011 0.000 1.445 85 F CB 0.086 39.093 39.000 0.013 0.000 1.119 85 F HN -0.069 nan 8.300 nan 0.000 0.573 86 L N 0.553 121.872 121.223 0.161 0.000 2.012 86 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 86 L C -0.301 176.608 176.870 0.065 0.000 1.073 86 L CA 1.474 56.375 54.840 0.102 0.000 0.748 86 L CB -1.919 40.183 42.059 0.070 0.000 0.891 86 L HN 0.074 nan 8.230 nan 0.000 0.431 87 P HA -0.144 nan 4.420 nan 0.000 0.216 87 P C 0.514 177.835 177.300 0.036 0.000 1.153 87 P CA 1.206 64.323 63.100 0.028 0.000 0.858 87 P CB 0.081 31.791 31.700 0.016 0.000 0.789 91 L N 1.666 122.891 121.223 0.003 0.000 2.083 91 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 91 L C 2.526 179.395 176.870 -0.001 0.000 1.083 91 L CA 3.074 57.913 54.840 -0.000 0.000 0.752 91 L CB -0.438 41.624 42.059 0.006 0.000 0.899 91 L HN 0.567 nan 8.230 nan 0.000 0.433 92 S N -1.497 114.205 115.700 0.003 0.000 2.387 92 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 92 S C 1.936 176.531 174.600 -0.009 0.000 1.026 92 S CA 1.197 59.396 58.200 -0.000 0.000 0.972 92 S CB -0.387 62.816 63.200 0.005 0.000 0.814 92 S HN 0.659 nan 8.310 nan 0.000 0.477 93 Q N 0.242 120.036 119.800 -0.009 0.000 2.170 93 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 93 Q C 2.126 178.113 176.000 -0.022 0.000 0.976 93 Q CA 1.680 57.473 55.803 -0.017 0.000 0.858 93 Q CB -0.262 28.467 28.738 -0.014 0.000 0.907 93 Q HN 0.622 nan 8.270 nan 0.000 0.433 94 I N 0.350 120.911 120.570 -0.016 0.000 2.286 94 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 94 I C 2.034 178.143 176.117 -0.014 0.000 1.104 94 I CA 0.943 62.235 61.300 -0.013 0.000 1.397 94 I CB -0.054 37.937 38.000 -0.015 0.000 1.072 94 I HN 0.110 nan 8.210 nan 0.000 0.417 95 K N 0.186 120.577 120.400 -0.015 0.000 2.103 95 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 95 K C 2.115 178.698 176.600 -0.028 0.000 1.048 95 K CA 1.287 57.565 56.287 -0.015 0.000 0.930 95 K CB -0.168 32.326 32.500 -0.010 0.000 0.716 95 K HN 0.416 nan 8.250 nan 0.000 0.444 96 Q N 0.241 120.019 119.800 -0.037 0.000 2.020 96 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 96 Q C 2.326 178.267 176.000 -0.099 0.000 0.974 96 Q CA 1.050 56.819 55.803 -0.056 0.000 0.829 96 Q CB -0.070 28.639 28.738 -0.049 0.000 0.894 96 Q HN 0.183 nan 8.270 nan 0.000 0.433 97 S N 0.956 116.589 115.700 -0.111 0.000 2.372 97 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 97 S C 1.634 176.084 174.600 -0.251 0.000 1.044 97 S CA 1.751 59.825 58.200 -0.210 0.000 1.050 97 S CB -0.162 62.985 63.200 -0.087 0.000 0.901 97 S HN 0.343 nan 8.310 nan 0.000 0.447 98 N N 0.904 119.566 118.700 -0.063 0.000 2.069 98 N HA -0.042 4.698 4.740 -0.000 0.000 0.191 98 N C 1.873 177.375 175.510 -0.015 0.000 1.031 98 N CA 1.464 54.522 53.050 0.013 0.000 0.852 98 N CB -1.285 37.212 38.487 0.018 0.000 1.018 98 N HN 0.512 nan 8.380 nan 0.000 0.423 99 G N 0.964 109.738 108.800 -0.043 0.000 2.418 99 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 99 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 99 G C 1.552 176.422 174.900 -0.051 0.000 1.158 99 G CA 0.658 45.738 45.100 -0.034 0.000 0.771 99 G HN 0.273 nan 8.290 nan 0.000 0.545 100 N N 0.379 119.007 118.700 -0.120 0.000 2.120 100 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 100 N C 1.908 177.360 175.510 -0.098 0.000 1.024 100 N CA 0.995 53.959 53.050 -0.143 0.000 0.852 100 N CB -0.470 37.878 38.487 -0.231 0.000 1.003 100 N HN 0.345 nan 8.380 nan 0.000 0.424 101 H N 0.688 119.753 119.070 -0.009 0.000 2.357 101 H HA 0.102 4.658 4.556 -0.000 0.000 0.301 101 H C 2.072 177.395 175.328 -0.008 0.000 1.082 101 H CA 0.901 56.943 56.048 -0.009 0.000 1.342 101 H CB 0.019 29.775 29.762 -0.011 0.000 1.389 101 H HN 0.218 nan 8.280 nan 0.000 0.511 102 R N 0.389 120.956 120.500 0.111 0.000 2.075 102 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 102 R C 2.467 178.790 176.300 0.038 0.000 1.126 102 R CA 0.878 57.014 56.100 0.060 0.000 0.963 102 R CB -0.025 30.298 30.300 0.037 0.000 0.858 102 R HN 0.170 nan 8.270 nan 0.000 0.435 103 R N -0.162 120.353 120.500 0.025 0.000 2.189 103 R HA -0.053 4.287 4.340 -0.000 0.000 0.218 103 R C 2.391 178.703 176.300 0.019 0.000 1.074 103 R CA 1.390 57.498 56.100 0.013 0.000 0.991 103 R CB 0.020 30.320 30.300 -0.001 0.000 0.883 103 R HN 0.158 nan 8.270 nan 0.000 0.457 104 S N 0.335 116.056 115.700 0.034 0.000 2.439 104 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 104 S C 1.745 176.365 174.600 0.033 0.000 1.029 104 S CA 0.205 58.427 58.200 0.037 0.000 0.946 104 S CB 0.037 63.273 63.200 0.059 0.000 0.797 104 S HN 0.359 nan 8.310 nan 0.000 0.504 105 L N 0.590 121.836 121.223 0.038 0.000 2.633 105 L HA 0.310 4.650 4.340 -0.000 0.000 0.235 105 L C 1.157 178.037 176.870 0.016 0.000 1.163 105 L CA 0.809 55.664 54.840 0.025 0.000 0.859 105 L CB -0.056 42.019 42.059 0.026 0.000 0.973 105 L HN 0.401 nan 8.230 nan 0.000 0.451 106 L N -2.469 118.763 121.223 0.016 0.000 2.803 106 L HA 0.170 4.510 4.340 -0.000 0.000 0.246 106 L C 1.943 178.819 176.870 0.009 0.000 1.100 106 L CA -0.113 54.733 54.840 0.011 0.000 0.919 106 L CB 0.059 42.124 42.059 0.010 0.000 1.285 106 L HN 0.033 nan 8.230 nan 0.000 0.522 107 E N 1.464 121.670 120.200 0.010 0.000 2.005 107 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 107 E C 1.644 178.248 176.600 0.007 0.000 1.010 107 E CA 1.952 58.357 56.400 0.008 0.000 0.825 107 E CB -0.012 29.694 29.700 0.010 0.000 0.769 107 E HN 0.401 nan 8.360 nan 0.000 0.456 108 R N 0.000 120.505 120.500 0.008 0.000 2.786 108 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 108 R CA 0.000 56.104 56.100 0.006 0.000 0.921 108 R CB 0.000 30.304 30.300 0.006 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535