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 1ylf_1_C DATA FIRST_RESID 6 DATA SEQUENCE ISSRFSIAVH ILSILKNNPS SLCTSDYXAE SVNTNPVVIR KIXSYLKQAG DATA SEQUENCE FVYVNRGPGG AGLLKDLHEI TLLDVYHAVN VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GANIQAVLEI ILIQAQSAXE EVLRNITXGQ LFETLQEK 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.150 176.117 0.054 0.000 1.063 6 I CA 0.000 61.326 61.300 0.043 0.000 1.566 6 I CB 0.000 38.017 38.000 0.029 0.000 1.214 7 S N -0.523 115.233 115.700 0.093 0.000 2.614 7 S HA 0.047 4.517 4.470 -0.000 0.000 0.230 7 S C 1.456 176.172 174.600 0.194 0.000 0.952 7 S CA 0.483 58.780 58.200 0.162 0.000 0.949 7 S CB 0.632 63.946 63.200 0.190 0.000 0.786 7 S HN 0.544 nan 8.310 nan 0.000 0.478 8 S N 1.604 117.380 115.700 0.127 0.000 2.461 8 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 8 S C 1.973 176.645 174.600 0.120 0.000 1.005 8 S CA 0.212 58.478 58.200 0.109 0.000 0.942 8 S CB -0.228 63.017 63.200 0.075 0.000 0.776 8 S HN 0.630 nan 8.310 nan 0.000 0.514 9 R N -0.427 120.154 120.500 0.134 0.000 2.075 9 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 9 R C 1.985 178.402 176.300 0.194 0.000 1.126 9 R CA 1.535 57.723 56.100 0.146 0.000 0.963 9 R CB -0.578 29.792 30.300 0.116 0.000 0.858 9 R HN 0.492 nan 8.270 nan 0.000 0.435 10 F N 1.445 121.414 119.950 0.033 0.000 2.095 10 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 10 F C 2.576 178.420 175.800 0.074 0.000 1.104 10 F CA 1.867 59.901 58.000 0.057 0.000 1.232 10 F CB -0.708 38.351 39.000 0.099 0.000 0.987 10 F HN -0.074 nan 8.300 nan 0.000 0.475 11 S N 0.117 115.822 115.700 0.009 0.000 2.368 11 S HA -0.135 4.334 4.470 -0.000 0.000 0.224 11 S C 2.192 176.771 174.600 -0.036 0.000 1.029 11 S CA 1.485 59.621 58.200 -0.107 0.000 0.988 11 S CB -0.623 62.576 63.200 -0.001 0.000 0.838 11 S HN 0.419 nan 8.310 nan 0.000 0.462 12 I N 1.972 122.564 120.570 0.037 0.000 2.179 12 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 12 I C 2.957 179.109 176.117 0.058 0.000 1.088 12 I CA 1.046 62.382 61.300 0.060 0.000 1.357 12 I CB -0.672 37.359 38.000 0.052 0.000 1.051 12 I HN 0.407 nan 8.210 nan 0.000 0.409 13 A N 0.581 123.439 122.820 0.063 0.000 1.903 13 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 13 A C 2.456 180.053 177.584 0.021 0.000 1.191 13 A CA 2.357 54.440 52.037 0.076 0.000 0.638 13 A CB -1.191 17.893 19.000 0.139 0.000 0.823 13 A HN 0.260 nan 8.150 nan 0.000 0.451 14 V N -0.865 119.003 119.914 -0.077 0.000 2.343 14 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 14 V C 2.376 178.472 176.094 0.003 0.000 1.051 14 V CA 2.404 64.637 62.300 -0.112 0.000 1.036 14 V CB -0.992 30.662 31.823 -0.282 0.000 0.654 14 V HN 0.822 nan 8.190 nan 0.000 0.451 15 H N -0.443 118.585 119.070 -0.070 0.000 2.293 15 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 15 H C 2.350 177.668 175.328 -0.017 0.000 1.082 15 H CA 1.980 58.005 56.048 -0.039 0.000 1.308 15 H CB 0.034 29.765 29.762 -0.052 0.000 1.375 15 H HN 0.332 nan 8.280 nan 0.000 0.495 16 I N 0.587 121.221 120.570 0.106 0.000 2.151 16 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 16 I C 2.291 178.436 176.117 0.047 0.000 1.080 16 I CA 1.192 62.514 61.300 0.037 0.000 1.339 16 I CB -0.286 37.727 38.000 0.020 0.000 1.039 16 I HN 0.325 nan 8.210 nan 0.000 0.409 17 L N -0.293 120.953 121.223 0.039 0.000 2.131 17 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 17 L C 2.687 179.553 176.870 -0.007 0.000 1.092 17 L CA 1.319 56.157 54.840 -0.004 0.000 0.759 17 L CB -0.487 41.547 42.059 -0.042 0.000 0.903 17 L HN 0.272 nan 8.230 nan 0.000 0.435 18 S N -0.027 115.721 115.700 0.080 0.000 2.377 18 S HA -0.043 4.426 4.470 -0.000 0.000 0.223 18 S C 1.958 176.687 174.600 0.214 0.000 1.030 18 S CA 0.575 58.887 58.200 0.187 0.000 0.970 18 S CB -0.068 63.292 63.200 0.265 0.000 0.830 18 S HN 0.262 nan 8.310 nan 0.000 0.473 19 I N 1.641 122.332 120.570 0.202 0.000 2.163 19 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 19 I C 2.199 178.382 176.117 0.110 0.000 1.085 19 I CA 1.146 62.556 61.300 0.184 0.000 1.347 19 I CB -0.385 37.702 38.000 0.144 0.000 1.044 19 I HN 0.305 nan 8.210 nan 0.000 0.408 20 L N 0.611 121.860 121.223 0.044 0.000 2.013 20 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 20 L C 2.609 179.452 176.870 -0.045 0.000 1.073 20 L CA 1.596 56.430 54.840 -0.009 0.000 0.753 20 L CB -0.688 41.343 42.059 -0.047 0.000 0.890 20 L HN 0.230 nan 8.230 nan 0.000 0.432 21 K N 0.328 120.660 120.400 -0.113 0.000 2.097 21 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 21 K C 1.838 178.345 176.600 -0.154 0.000 1.049 21 K CA 1.614 57.756 56.287 -0.242 0.000 0.933 21 K CB -0.211 31.933 32.500 -0.594 0.000 0.717 21 K HN 0.096 nan 8.250 nan 0.000 0.442 22 N N 0.452 119.146 118.700 -0.011 0.000 2.446 22 N HA -0.003 4.737 4.740 -0.000 0.000 0.179 22 N C -0.439 175.121 175.510 0.082 0.000 1.054 22 N CA 0.443 53.566 53.050 0.122 0.000 0.905 22 N CB 0.176 38.822 38.487 0.265 0.000 0.973 22 N HN 0.239 nan 8.380 nan 0.000 0.448 23 N N 0.469 119.200 118.700 0.052 0.000 2.644 23 N HA 0.193 4.933 4.740 -0.000 0.000 0.313 23 N C -2.058 173.457 175.510 0.010 0.000 1.863 23 N CA -0.861 52.207 53.050 0.031 0.000 0.918 23 N CB 1.394 39.900 38.487 0.031 0.000 1.320 23 N HN 0.241 nan 8.380 nan 0.000 0.490 24 P HA -0.106 nan 4.420 nan 0.000 0.221 24 P C 1.118 178.426 177.300 0.014 0.000 1.145 24 P CA 1.176 64.281 63.100 0.008 0.000 0.795 24 P CB 0.275 31.980 31.700 0.009 0.000 0.775 25 S N -2.724 112.980 115.700 0.008 0.000 2.575 25 S HA 0.196 4.666 4.470 -0.000 0.000 0.215 25 S C 0.777 175.373 174.600 -0.007 0.000 0.966 25 S CA -0.373 57.830 58.200 0.005 0.000 0.911 25 S CB -0.364 62.838 63.200 0.003 0.000 0.780 25 S HN -0.087 nan 8.310 nan 0.000 0.514 26 S N 1.245 116.936 115.700 -0.016 0.000 2.532 26 S HA 0.573 5.043 4.470 -0.000 0.000 0.301 26 S C -0.454 174.128 174.600 -0.030 0.000 1.083 26 S CA -0.839 57.339 58.200 -0.038 0.000 1.025 26 S CB 1.243 64.396 63.200 -0.078 0.000 1.056 26 S HN 0.400 nan 8.310 nan 0.000 0.494 27 L N 2.128 123.331 121.223 -0.033 0.000 2.385 27 L HA 0.239 4.579 4.340 -0.000 0.000 0.281 27 L C -0.509 176.341 176.870 -0.033 0.000 1.106 27 L CA -0.399 54.428 54.840 -0.021 0.000 0.856 27 L CB -0.373 41.679 42.059 -0.012 0.000 1.186 27 L HN 0.586 nan 8.230 nan 0.000 0.453 28 C N 2.635 121.932 119.300 -0.005 0.000 2.349 28 C HA 0.354 4.813 4.460 -0.000 0.000 0.348 28 C C 1.200 176.231 174.990 0.069 0.000 1.223 28 C CA -0.807 58.239 59.018 0.048 0.000 1.746 28 C CB -0.150 27.648 27.740 0.097 0.000 2.360 28 C HN 0.797 nan 8.230 nan 0.000 0.533 29 T N 0.196 114.809 114.554 0.099 0.000 2.899 29 T HA 0.248 4.598 4.350 -0.000 0.000 0.284 29 T C 1.186 175.935 174.700 0.081 0.000 1.004 29 T CA 0.006 62.150 62.100 0.073 0.000 1.043 29 T CB 1.212 70.117 68.868 0.062 0.000 1.013 29 T HN 0.749 nan 8.240 nan 0.000 0.518 30 S N 1.170 116.891 115.700 0.035 0.000 2.419 30 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 30 S C 1.027 175.633 174.600 0.010 0.000 1.016 30 S CA 1.313 59.519 58.200 0.010 0.000 0.974 30 S CB -0.796 62.400 63.200 -0.006 0.000 0.786 30 S HN 0.843 nan 8.310 nan 0.000 0.492 31 D N 0.859 121.280 120.400 0.035 0.000 2.077 31 D HA -0.009 4.631 4.640 -0.000 0.000 0.193 31 D C 0.904 177.231 176.300 0.046 0.000 0.989 31 D CA 1.015 55.035 54.000 0.034 0.000 0.831 31 D CB -0.819 40.009 40.800 0.048 0.000 0.979 31 D HN 0.492 nan 8.370 nan 0.000 0.449 35 E N -0.035 120.081 120.200 -0.139 0.000 2.122 35 E HA 0.022 4.371 4.350 -0.000 0.000 0.190 35 E C 1.774 178.273 176.600 -0.168 0.000 0.977 35 E CA 1.330 57.662 56.400 -0.114 0.000 0.820 35 E CB -0.235 29.426 29.700 -0.066 0.000 0.770 35 E HN 0.351 nan 8.360 nan 0.000 0.462 36 S N 0.130 115.645 115.700 -0.309 0.000 2.419 36 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 36 S C 1.756 176.151 174.600 -0.341 0.000 1.016 36 S CA 1.028 58.998 58.200 -0.383 0.000 0.974 36 S CB 0.020 62.784 63.200 -0.728 0.000 0.786 36 S HN 0.248 nan 8.310 nan 0.000 0.492 37 V N 1.526 121.232 119.914 -0.347 0.000 3.660 37 V HA 0.218 4.338 4.120 -0.000 0.000 0.276 37 V C 0.581 176.628 176.094 -0.078 0.000 1.317 37 V CA 0.576 62.727 62.300 -0.249 0.000 1.097 37 V CB -0.791 30.860 31.823 -0.287 0.000 0.863 37 V HN 0.706 nan 8.190 nan 0.000 0.438 38 N N 0.724 119.376 118.700 -0.081 0.000 2.746 38 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 38 N C -0.265 175.226 175.510 -0.031 0.000 1.055 38 N CA 1.150 54.175 53.050 -0.040 0.000 0.699 38 N CB -1.101 37.378 38.487 -0.013 0.000 0.919 38 N HN 0.557 nan 8.380 nan 0.000 0.548 39 T N -0.719 113.808 114.554 -0.045 0.000 2.654 39 T HA 0.650 4.999 4.350 -0.000 0.000 0.289 39 T C -1.117 173.562 174.700 -0.034 0.000 1.062 39 T CA -0.135 61.947 62.100 -0.031 0.000 1.041 39 T CB 0.530 69.382 68.868 -0.026 0.000 1.417 39 T HN 0.470 nan 8.240 nan 0.000 0.510 40 N N 0.678 119.362 118.700 -0.025 0.000 2.466 40 N HA 0.480 5.219 4.740 -0.000 0.000 0.294 40 N C -2.406 173.087 175.510 -0.029 0.000 1.129 40 N CA -1.765 51.270 53.050 -0.024 0.000 0.931 40 N CB 0.785 39.262 38.487 -0.016 0.000 1.193 40 N HN 0.152 nan 8.380 nan 0.000 0.500 41 P HA -0.189 nan 4.420 nan 0.000 0.217 41 P C 1.308 178.590 177.300 -0.029 0.000 1.148 41 P CA 0.599 63.683 63.100 -0.027 0.000 0.828 41 P CB 0.269 31.959 31.700 -0.017 0.000 0.783 42 V N -0.724 119.175 119.914 -0.027 0.000 2.515 42 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 42 V C 2.061 178.131 176.094 -0.040 0.000 1.058 42 V CA 1.659 63.940 62.300 -0.031 0.000 1.064 42 V CB -0.794 31.014 31.823 -0.025 0.000 0.675 42 V HN -0.084 nan 8.190 nan 0.000 0.461 43 V N 0.417 120.312 119.914 -0.031 0.000 2.358 43 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 43 V C 2.409 178.480 176.094 -0.038 0.000 1.047 43 V CA 1.994 64.278 62.300 -0.027 0.000 1.035 43 V CB -0.422 31.396 31.823 -0.009 0.000 0.658 43 V HN 0.462 nan 8.190 nan 0.000 0.452 44 I N 0.131 120.677 120.570 -0.040 0.000 2.151 44 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 44 I C 2.626 178.710 176.117 -0.056 0.000 1.080 44 I CA 1.951 63.224 61.300 -0.045 0.000 1.339 44 I CB -1.202 36.769 38.000 -0.049 0.000 1.039 44 I HN 0.320 nan 8.210 nan 0.000 0.409 45 R N 0.572 121.035 120.500 -0.062 0.000 2.073 45 R HA -0.201 4.138 4.340 -0.000 0.000 0.234 45 R C 2.317 178.537 176.300 -0.135 0.000 1.134 45 R CA 1.410 57.463 56.100 -0.078 0.000 0.952 45 R CB -0.302 29.960 30.300 -0.063 0.000 0.850 45 R HN 0.112 nan 8.270 nan 0.000 0.433 46 K N 0.799 121.103 120.400 -0.161 0.000 2.044 46 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 46 K C 0.647 176.956 176.600 -0.484 0.000 1.049 46 K CA 1.315 57.422 56.287 -0.300 0.000 0.927 46 K CB -0.335 32.034 32.500 -0.218 0.000 0.713 46 K HN 0.027 nan 8.250 nan 0.000 0.443 50 Y N 2.971 123.266 120.300 -0.008 0.000 2.181 50 Y HA 0.106 4.656 4.550 -0.000 0.000 0.288 50 Y C 2.119 177.993 175.900 -0.042 0.000 1.146 50 Y CA 0.868 58.957 58.100 -0.018 0.000 1.164 50 Y CB -0.717 37.748 38.460 0.009 0.000 0.982 50 Y HN 0.250 nan 8.280 nan 0.000 0.515 51 L N -0.345 120.975 121.223 0.162 0.000 2.141 51 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 51 L C 2.491 179.340 176.870 -0.035 0.000 1.094 51 L CA 1.288 56.193 54.840 0.109 0.000 0.763 51 L CB -0.469 41.724 42.059 0.224 0.000 0.908 51 L HN 0.119 nan 8.230 nan 0.000 0.437 52 K N 0.223 120.620 120.400 -0.005 0.000 2.001 52 K HA -0.241 4.078 4.320 -0.000 0.000 0.208 52 K C 2.241 178.809 176.600 -0.053 0.000 1.048 52 K CA 1.417 57.694 56.287 -0.016 0.000 0.932 52 K CB 0.032 32.532 32.500 -0.001 0.000 0.715 52 K HN 0.044 nan 8.250 nan 0.000 0.437 53 Q N 0.470 120.248 119.800 -0.036 0.000 2.152 53 Q HA -0.109 4.230 4.340 -0.000 0.000 0.206 53 Q C 1.485 177.409 176.000 -0.127 0.000 0.985 53 Q CA 2.061 57.839 55.803 -0.041 0.000 0.863 53 Q CB -0.261 28.493 28.738 0.027 0.000 0.904 53 Q HN 0.409 nan 8.270 nan 0.000 0.422 54 A N -1.521 121.142 122.820 -0.263 0.000 2.169 54 A HA 0.398 4.718 4.320 -0.000 0.000 0.212 54 A C 1.455 178.655 177.584 -0.640 0.000 1.153 54 A CA 0.839 52.571 52.037 -0.507 0.000 0.756 54 A CB -0.403 18.113 19.000 -0.808 0.000 0.813 54 A HN 0.663 nan 8.150 nan 0.000 0.471 55 G N -2.144 106.408 108.800 -0.413 0.000 2.131 55 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.223 55 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.223 55 G C 0.329 175.206 174.900 -0.039 0.000 0.990 55 G CA 0.406 45.395 45.100 -0.186 0.000 0.671 55 G HN 0.349 nan 8.290 nan 0.000 0.521 56 F N 0.043 120.028 119.950 0.057 0.000 2.446 56 F HA 0.443 4.971 4.527 0.000 0.000 0.292 56 F C 1.595 177.411 175.800 0.027 0.000 1.096 56 F CA 0.207 58.232 58.000 0.043 0.000 1.438 56 F CB -0.190 38.833 39.000 0.037 0.000 1.107 56 F HN 0.520 nan 8.300 nan 0.000 0.546 57 V N -2.377 117.638 119.914 0.168 0.000 3.141 57 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 57 V C -1.169 174.967 176.094 0.071 0.000 1.157 57 V CA -1.440 60.886 62.300 0.044 0.000 1.041 57 V CB 1.756 33.558 31.823 -0.036 0.000 1.071 57 V HN 0.168 nan 8.190 nan 0.000 0.441 58 Y N -0.037 120.287 120.300 0.039 0.000 2.562 58 Y HA 0.937 5.487 4.550 -0.000 0.000 0.343 58 Y C -0.909 175.002 175.900 0.017 0.000 1.025 58 Y CA -1.818 56.294 58.100 0.021 0.000 1.082 58 Y CB 2.067 40.538 38.460 0.018 0.000 1.264 58 Y HN 0.475 nan 8.280 nan 0.000 0.478 59 V N 3.534 123.570 119.914 0.203 0.000 2.501 59 V HA 0.244 4.364 4.120 -0.000 0.000 0.277 59 V C -0.823 175.362 176.094 0.152 0.000 1.004 59 V CA -1.107 61.250 62.300 0.095 0.000 0.862 59 V CB 0.621 32.457 31.823 0.022 0.000 1.035 59 V HN 0.848 nan 8.190 nan 0.000 0.448 60 N N 3.174 121.999 118.700 0.207 0.000 2.326 60 N HA 0.269 5.009 4.740 -0.000 0.000 0.239 60 N C 0.429 175.981 175.510 0.070 0.000 1.301 60 N CA -0.079 53.050 53.050 0.132 0.000 0.909 60 N CB 0.862 39.433 38.487 0.140 0.000 1.156 60 N HN 0.506 nan 8.380 nan 0.000 0.462 61 R N 0.382 120.910 120.500 0.046 0.000 3.760 61 R HA 0.388 4.728 4.340 -0.000 0.000 0.310 61 R C 0.280 176.594 176.300 0.022 0.000 1.414 61 R CA -0.449 55.667 56.100 0.027 0.000 1.410 61 R CB 0.188 30.499 30.300 0.018 0.000 1.459 61 R HN 0.556 nan 8.270 nan 0.000 0.663 62 G N 1.155 109.970 108.800 0.026 0.000 2.975 62 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 62 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 62 G C -2.661 172.249 174.900 0.017 0.000 1.334 62 G CA -0.908 44.204 45.100 0.020 0.000 0.843 62 G HN 0.012 nan 8.290 nan 0.000 0.548 63 P HA 0.257 nan 4.420 nan 0.000 0.271 63 P C 0.751 178.058 177.300 0.013 0.000 1.216 63 P CA 0.666 63.772 63.100 0.010 0.000 0.776 63 P CB 0.589 32.293 31.700 0.006 0.000 0.881 64 G N 2.544 111.351 108.800 0.012 0.000 2.019 64 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.240 64 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.240 64 G C 0.818 175.726 174.900 0.013 0.000 0.699 64 G CA 0.225 45.332 45.100 0.011 0.000 1.045 64 G HN 0.876 nan 8.290 nan 0.000 0.365 65 G N 0.056 108.868 108.800 0.021 0.000 4.084 65 G HA2 0.678 4.638 3.960 -0.000 0.000 0.293 65 G HA3 0.678 4.638 3.960 -0.000 0.000 0.293 65 G C 0.420 175.329 174.900 0.016 0.000 1.303 65 G CA 0.614 45.744 45.100 0.051 0.000 1.289 65 G HN 1.170 nan 8.290 nan 0.000 0.609 66 A N -0.195 122.575 122.820 -0.083 0.000 2.325 66 A HA 0.988 5.308 4.320 -0.000 0.000 0.333 66 A C 0.321 177.647 177.584 -0.431 0.000 1.155 66 A CA -0.126 51.748 52.037 -0.271 0.000 0.814 66 A CB 1.771 20.666 19.000 -0.175 0.000 1.206 66 A HN 0.979 nan 8.150 nan 0.000 0.482 67 G N -0.141 108.074 108.800 -0.975 0.000 2.684 67 G HA2 0.537 4.497 3.960 -0.000 0.000 0.290 67 G HA3 0.537 4.497 3.960 -0.000 0.000 0.290 67 G C -1.243 173.286 174.900 -0.618 0.000 1.425 67 G CA -0.807 43.866 45.100 -0.710 0.000 0.822 67 G HN 0.699 nan 8.290 nan 0.000 0.482 68 L N 0.381 121.505 121.223 -0.166 0.000 2.371 68 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 68 L C 0.980 177.938 176.870 0.147 0.000 1.124 68 L CA -0.492 54.339 54.840 -0.015 0.000 0.816 68 L CB 1.342 43.398 42.059 -0.005 0.000 1.129 68 L HN 0.409 nan 8.230 nan 0.000 0.448 69 L N 2.258 123.587 121.223 0.177 0.000 2.616 69 L HA 0.233 4.572 4.340 -0.000 0.000 0.229 69 L C 0.232 177.190 176.870 0.146 0.000 1.110 69 L CA 0.395 55.360 54.840 0.209 0.000 0.884 69 L CB 0.117 42.307 42.059 0.218 0.000 1.115 69 L HN 0.571 nan 8.230 nan 0.000 0.481 70 K N -0.439 120.035 120.400 0.123 0.000 2.523 70 K HA 0.263 4.583 4.320 -0.000 0.000 0.257 70 K C -1.352 175.271 176.600 0.040 0.000 0.932 70 K CA -0.892 55.450 56.287 0.091 0.000 0.812 70 K CB 2.324 34.898 32.500 0.123 0.000 1.326 70 K HN -0.243 nan 8.250 nan 0.000 0.433 71 D N 2.255 122.673 120.400 0.032 0.000 2.423 71 D HA -0.002 4.638 4.640 -0.000 0.000 0.238 71 D C 1.450 177.733 176.300 -0.029 0.000 1.142 71 D CA 0.199 54.205 54.000 0.010 0.000 0.884 71 D CB 0.858 41.686 40.800 0.048 0.000 1.199 71 D HN 0.410 nan 8.370 nan 0.000 0.438 72 L N 1.454 122.622 121.223 -0.092 0.000 2.129 72 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 72 L C 1.817 178.588 176.870 -0.165 0.000 1.087 72 L CA 1.404 56.139 54.840 -0.175 0.000 0.757 72 L CB -0.434 41.460 42.059 -0.276 0.000 0.896 72 L HN 0.513 nan 8.230 nan 0.000 0.434 73 H N -0.308 118.729 119.070 -0.056 0.000 2.521 73 H HA -0.107 4.449 4.556 -0.000 0.000 0.286 73 H C 1.627 176.938 175.328 -0.028 0.000 1.034 73 H CA 0.988 57.017 56.048 -0.031 0.000 1.278 73 H CB 0.154 29.908 29.762 -0.014 0.000 1.386 73 H HN 0.444 nan 8.280 nan 0.000 0.567 74 E N 0.036 120.268 120.200 0.054 0.000 2.474 74 E HA 0.148 4.497 4.350 -0.000 0.000 0.195 74 E C -0.326 176.264 176.600 -0.017 0.000 1.039 74 E CA 0.036 56.456 56.400 0.034 0.000 0.881 74 E CB 0.839 30.569 29.700 0.050 0.000 0.970 74 E HN 0.385 nan 8.360 nan 0.000 0.486 75 I N 1.931 122.438 120.570 -0.104 0.000 2.378 75 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 75 I C 0.444 176.462 176.117 -0.164 0.000 0.992 75 I CA -0.779 60.381 61.300 -0.232 0.000 1.154 75 I CB 1.710 39.410 38.000 -0.500 0.000 1.315 75 I HN -0.097 nan 8.210 nan 0.000 0.448 76 T N 3.045 117.535 114.554 -0.107 0.000 2.927 76 T HA 0.445 4.795 4.350 -0.000 0.000 0.281 76 T C 1.124 175.805 174.700 -0.031 0.000 0.998 76 T CA -0.795 61.275 62.100 -0.051 0.000 1.019 76 T CB 1.334 70.194 68.868 -0.014 0.000 1.061 76 T HN 0.471 nan 8.240 nan 0.000 0.518 77 L N 0.761 121.996 121.223 0.021 0.000 2.191 77 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 77 L C 2.443 179.407 176.870 0.156 0.000 1.103 77 L CA 0.727 55.653 54.840 0.143 0.000 0.769 77 L CB -0.671 41.504 42.059 0.192 0.000 0.908 77 L HN 0.622 nan 8.230 nan 0.000 0.438 78 L N 0.120 121.350 121.223 0.011 0.000 2.017 78 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 78 L C 2.138 178.975 176.870 -0.056 0.000 1.073 78 L CA 1.913 56.686 54.840 -0.113 0.000 0.745 78 L CB -0.680 41.264 42.059 -0.191 0.000 0.894 78 L HN 0.228 nan 8.230 nan 0.000 0.432 79 D N -0.692 119.747 120.400 0.065 0.000 2.116 79 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 79 D C 2.296 178.828 176.300 0.387 0.000 0.998 79 D CA 1.865 56.028 54.000 0.272 0.000 0.836 79 D CB -0.482 40.491 40.800 0.288 0.000 0.951 79 D HN 0.315 nan 8.370 nan 0.000 0.449 80 V N 0.512 120.577 119.914 0.252 0.000 2.343 80 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 80 V C 2.247 178.581 176.094 0.400 0.000 1.051 80 V CA 1.394 63.904 62.300 0.350 0.000 1.036 80 V CB -0.735 31.233 31.823 0.240 0.000 0.654 80 V HN 0.147 nan 8.190 nan 0.000 0.451 81 Y N 0.699 121.132 120.300 0.222 0.000 2.128 81 Y HA -0.295 4.254 4.550 -0.000 0.000 0.284 81 Y C 2.593 178.522 175.900 0.049 0.000 1.154 81 Y CA 2.240 60.308 58.100 -0.053 0.000 1.149 81 Y CB -0.466 37.751 38.460 -0.405 0.000 0.976 81 Y HN 0.379 nan 8.280 nan 0.000 0.505 82 H N -1.352 117.791 119.070 0.121 0.000 2.389 82 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 82 H C 2.287 177.584 175.328 -0.050 0.000 1.081 82 H CA 0.446 56.513 56.048 0.032 0.000 1.345 82 H CB -0.058 29.767 29.762 0.106 0.000 1.393 82 H HN 0.473 nan 8.280 nan 0.000 0.520 83 A N 0.772 123.697 122.820 0.176 0.000 1.940 83 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 83 A C 2.378 179.882 177.584 -0.133 0.000 1.176 83 A CA 1.976 54.051 52.037 0.063 0.000 0.631 83 A CB -0.599 18.523 19.000 0.204 0.000 0.814 83 A HN 0.363 nan 8.150 nan 0.000 0.446 84 V N -2.589 117.218 119.914 -0.178 0.000 3.660 84 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 84 V C 0.732 176.522 176.094 -0.508 0.000 1.317 84 V CA 0.704 62.759 62.300 -0.409 0.000 1.097 84 V CB -0.739 31.034 31.823 -0.083 0.000 0.863 84 V HN 0.669 nan 8.190 nan 0.000 0.438 85 N N 2.146 120.581 118.700 -0.441 0.000 3.271 85 N HA 0.234 4.974 4.740 -0.000 0.000 0.303 85 N C -0.208 175.136 175.510 -0.277 0.000 1.415 85 N CA 0.138 52.956 53.050 -0.387 0.000 1.159 85 N CB 1.206 39.395 38.487 -0.498 0.000 1.432 85 N HN 0.551 nan 8.380 nan 0.000 0.521 107 A N 0.128 122.948 122.820 -0.001 0.000 2.236 107 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 107 A C 1.607 179.191 177.584 -0.001 0.000 1.287 107 A CA 1.212 53.249 52.037 -0.001 0.000 0.909 107 A CB -1.131 17.869 19.000 -0.001 0.000 0.839 107 A HN 0.501 nan 8.150 nan 0.000 0.486 108 N N 0.485 119.185 118.700 -0.001 0.000 2.091 108 N HA -0.211 4.528 4.740 -0.000 0.000 0.193 108 N C 1.385 176.894 175.510 -0.001 0.000 1.021 108 N CA 1.875 54.925 53.050 -0.001 0.000 0.862 108 N CB -0.464 38.023 38.487 -0.001 0.000 1.018 108 N HN 0.646 nan 8.380 nan 0.000 0.429 109 I N 0.722 121.291 120.570 -0.001 0.000 2.118 109 I HA -0.380 3.790 4.170 -0.000 0.000 0.241 109 I C 2.588 178.705 176.117 -0.001 0.000 1.070 109 I CA 1.386 62.686 61.300 -0.001 0.000 1.327 109 I CB -0.432 37.567 38.000 -0.001 0.000 1.034 109 I HN 0.335 nan 8.210 nan 0.000 0.405 110 Q N 0.826 120.626 119.800 -0.001 0.000 2.045 110 Q HA -0.285 4.054 4.340 -0.000 0.000 0.206 110 Q C 2.310 178.309 176.000 -0.001 0.000 0.991 110 Q CA 2.469 58.272 55.803 -0.001 0.000 0.851 110 Q CB -0.135 28.603 28.738 -0.001 0.000 0.911 110 Q HN 0.582 nan 8.270 nan 0.000 0.418 111 A N -0.268 122.551 122.820 -0.001 0.000 1.873 111 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 111 A C 2.231 179.815 177.584 -0.001 0.000 1.186 111 A CA 1.457 53.493 52.037 -0.001 0.000 0.616 111 A CB -0.828 18.172 19.000 -0.001 0.000 0.823 111 A HN 0.317 nan 8.150 nan 0.000 0.442 112 V N 0.168 120.081 119.914 -0.001 0.000 2.332 112 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 112 V C 2.576 178.670 176.094 -0.001 0.000 1.055 112 V CA 2.006 64.305 62.300 -0.001 0.000 1.038 112 V CB -0.665 31.158 31.823 -0.001 0.000 0.651 112 V HN 0.570 nan 8.190 nan 0.000 0.450 113 L N -0.606 120.616 121.223 -0.001 0.000 2.046 113 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 113 L C 2.589 179.459 176.870 -0.001 0.000 1.077 113 L CA 1.771 56.610 54.840 -0.001 0.000 0.747 113 L CB -0.475 41.584 42.059 -0.001 0.000 0.896 113 L HN 0.410 nan 8.230 nan 0.000 0.432 114 E N -0.242 119.958 120.200 -0.001 0.000 2.077 114 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 114 E C 2.058 178.658 176.600 -0.001 0.000 0.989 114 E CA 1.146 57.545 56.400 -0.001 0.000 0.800 114 E CB -0.033 29.666 29.700 -0.001 0.000 0.746 114 E HN 0.297 nan 8.360 nan 0.000 0.452 115 I N 0.953 121.522 120.570 -0.001 0.000 2.226 115 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 115 I C 1.918 178.035 176.117 -0.001 0.000 1.100 115 I CA 1.169 62.469 61.300 -0.000 0.000 1.374 115 I CB -0.015 37.985 38.000 -0.000 0.000 1.057 115 I HN 0.094 nan 8.210 nan 0.000 0.413 116 I N -0.479 120.090 120.570 -0.001 0.000 2.286 116 I HA -0.309 3.860 4.170 -0.000 0.000 0.248 116 I C 2.305 178.421 176.117 -0.003 0.000 1.115 116 I CA 1.296 62.595 61.300 -0.002 0.000 1.392 116 I CB -0.331 37.668 38.000 -0.002 0.000 1.065 116 I HN 0.202 nan 8.210 nan 0.000 0.418 117 L N 0.097 121.319 121.223 -0.002 0.000 2.072 117 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 117 L C 2.495 179.364 176.870 -0.001 0.000 1.079 117 L CA 1.219 56.058 54.840 -0.002 0.000 0.752 117 L CB -0.389 41.669 42.059 -0.001 0.000 0.906 117 L HN 0.181 nan 8.230 nan 0.000 0.436 118 I N -0.342 120.228 120.570 0.001 0.000 2.194 118 I HA -0.370 3.800 4.170 -0.000 0.000 0.246 118 I C 2.620 178.739 176.117 0.002 0.000 1.093 118 I CA 1.523 62.825 61.300 0.003 0.000 1.355 118 I CB -0.217 37.785 38.000 0.003 0.000 1.046 118 I HN 0.374 nan 8.210 nan 0.000 0.413 119 Q N 0.089 119.889 119.800 -0.000 0.000 2.123 119 Q HA -0.131 4.209 4.340 -0.000 0.000 0.199 119 Q C 2.459 178.455 176.000 -0.006 0.000 0.966 119 Q CA 1.479 57.281 55.803 -0.002 0.000 0.845 119 Q CB -0.192 28.544 28.738 -0.002 0.000 0.907 119 Q HN 0.585 nan 8.270 nan 0.000 0.439 120 A N 0.927 123.743 122.820 -0.007 0.000 1.902 120 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 120 A C 1.992 179.566 177.584 -0.017 0.000 1.181 120 A CA 1.566 53.595 52.037 -0.012 0.000 0.623 120 A CB -0.586 18.408 19.000 -0.011 0.000 0.818 120 A HN 0.383 nan 8.150 nan 0.000 0.443 121 Q N -0.097 119.697 119.800 -0.011 0.000 2.084 121 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 121 Q C 2.243 178.236 176.000 -0.012 0.000 0.978 121 Q CA 1.951 57.748 55.803 -0.011 0.000 0.844 121 Q CB -0.157 28.585 28.738 0.006 0.000 0.898 121 Q HN 0.622 nan 8.270 nan 0.000 0.426 122 S N 0.957 116.655 115.700 -0.003 0.000 2.370 122 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 122 S C 1.062 175.651 174.600 -0.019 0.000 1.033 122 S CA 0.639 58.838 58.200 -0.002 0.000 1.011 122 S CB -0.435 62.767 63.200 0.004 0.000 0.852 122 S HN 0.587 nan 8.310 nan 0.000 0.457 126 E N 1.916 122.079 120.200 -0.062 0.000 2.110 126 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 126 E C 1.896 178.467 176.600 -0.048 0.000 0.988 126 E CA 1.456 57.831 56.400 -0.042 0.000 0.804 126 E CB -0.029 29.656 29.700 -0.026 0.000 0.745 126 E HN 0.093 nan 8.360 nan 0.000 0.458 127 V N 0.715 120.593 119.914 -0.060 0.000 2.282 127 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 127 V C 2.433 178.494 176.094 -0.055 0.000 1.057 127 V CA 1.985 64.251 62.300 -0.055 0.000 1.032 127 V CB -0.526 31.258 31.823 -0.065 0.000 0.645 127 V HN 0.331 nan 8.190 nan 0.000 0.447 128 L N -0.677 120.492 121.223 -0.089 0.000 2.109 128 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 128 L C 2.693 179.536 176.870 -0.045 0.000 1.086 128 L CA 1.541 56.336 54.840 -0.074 0.000 0.760 128 L CB -0.642 41.316 42.059 -0.169 0.000 0.910 128 L HN 0.246 nan 8.230 nan 0.000 0.437 129 R N 0.605 121.071 120.500 -0.057 0.000 2.120 129 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 129 R C 1.776 178.067 176.300 -0.014 0.000 1.123 129 R CA 1.308 57.389 56.100 -0.032 0.000 0.975 129 R CB -0.062 30.222 30.300 -0.027 0.000 0.866 129 R HN 0.362 nan 8.270 nan 0.000 0.446 130 N N 0.275 118.966 118.700 -0.015 0.000 2.573 130 N HA -0.031 4.708 4.740 -0.000 0.000 0.187 130 N C -0.201 175.309 175.510 0.001 0.000 1.107 130 N CA 0.835 53.883 53.050 -0.004 0.000 0.918 130 N CB 0.155 38.638 38.487 -0.007 0.000 0.966 130 N HN 0.264 nan 8.380 nan 0.000 0.448 131 I N 0.459 121.028 120.570 -0.001 0.000 2.389 131 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 131 I C 0.647 176.756 176.117 -0.012 0.000 0.999 131 I CA -0.693 60.606 61.300 -0.001 0.000 1.129 131 I CB 1.735 39.737 38.000 0.004 0.000 1.288 131 I HN -0.133 nan 8.210 nan 0.000 0.444 135 Q N -0.223 119.440 119.800 -0.228 0.000 2.020 135 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 135 Q C 2.493 178.480 176.000 -0.021 0.000 0.982 135 Q CA 1.684 57.465 55.803 -0.038 0.000 0.838 135 Q CB -0.163 28.572 28.738 -0.006 0.000 0.899 135 Q HN 0.358 nan 8.270 nan 0.000 0.423 136 L N 0.242 121.445 121.223 -0.033 0.000 1.990 136 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 136 L C 2.047 178.910 176.870 -0.010 0.000 1.072 136 L CA 1.817 56.641 54.840 -0.028 0.000 0.755 136 L CB -0.835 41.200 42.059 -0.040 0.000 0.889 136 L HN 0.242 nan 8.230 nan 0.000 0.432 137 F N 0.059 119.936 119.950 -0.122 0.000 2.134 137 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 137 F C 2.519 178.278 175.800 -0.068 0.000 1.097 137 F CA 1.937 59.877 58.000 -0.100 0.000 1.264 137 F CB -0.302 38.635 39.000 -0.106 0.000 1.001 137 F HN 0.239 nan 8.300 nan 0.000 0.479 138 E N -0.076 120.169 120.200 0.075 0.000 2.058 138 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 138 E C 2.153 178.701 176.600 -0.086 0.000 0.997 138 E CA 2.122 58.533 56.400 0.019 0.000 0.801 138 E CB -0.365 29.403 29.700 0.114 0.000 0.746 138 E HN 0.543 nan 8.360 nan 0.000 0.450 139 T N -1.609 112.902 114.554 -0.072 0.000 3.085 139 T HA 0.039 4.389 4.350 -0.000 0.000 0.263 139 T C 1.933 176.560 174.700 -0.122 0.000 1.127 139 T CA 0.277 62.332 62.100 -0.075 0.000 1.103 139 T CB -0.119 68.721 68.868 -0.045 0.000 0.921 139 T HN 0.095 nan 8.240 nan 0.000 0.510 140 L N -0.207 120.902 121.223 -0.189 0.000 2.509 140 L HA 0.248 4.587 4.340 -0.000 0.000 0.222 140 L C 2.243 178.934 176.870 -0.298 0.000 1.123 140 L CA 0.358 55.061 54.840 -0.229 0.000 0.856 140 L CB -0.229 41.683 42.059 -0.245 0.000 0.985 140 L HN 0.218 nan 8.230 nan 0.000 0.456 141 Q N 0.316 119.893 119.800 -0.372 0.000 2.204 141 Q HA 0.145 4.485 4.340 -0.000 0.000 0.209 141 Q C -0.389 175.510 176.000 -0.169 0.000 0.861 141 Q CA 0.224 55.830 55.803 -0.330 0.000 0.971 141 Q CB 0.941 29.381 28.738 -0.496 0.000 1.095 141 Q HN 0.147 nan 8.270 nan 0.000 0.486 142 E N 1.142 121.262 120.200 -0.133 0.000 2.448 142 E HA 0.284 4.634 4.350 -0.000 0.000 0.288 142 E C -1.255 175.301 176.600 -0.073 0.000 0.936 142 E CA -0.170 56.182 56.400 -0.079 0.000 0.809 142 E CB 0.202 29.872 29.700 -0.051 0.000 1.408 142 E HN 0.028 nan 8.360 nan 0.000 0.393 143 K N 0.000 120.359 120.400 -0.068 0.000 2.780 143 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 143 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 143 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543