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 3or1_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVVEFAGSAF EVDEDGFLNA FDDWCPEWVK YAKGSEGIGA GSADHQKIID DATA SEQUENCE FLQDYYKANG IAPMVRILSK NTGFALKEIY ELFPSGPGKG ACKMAGLPKP DATA SEQUENCE TGCV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.635 177.584 0.086 0.000 1.274 2 A CA 0.000 52.085 52.037 0.079 0.000 0.836 2 A CB 0.000 19.056 19.000 0.093 0.000 0.831 3 V N 0.664 120.625 119.914 0.078 0.000 2.483 3 V HA 0.534 4.654 4.120 0.000 0.000 0.297 3 V C -0.293 175.853 176.094 0.087 0.000 1.027 3 V CA -0.660 61.685 62.300 0.075 0.000 0.855 3 V CB 1.443 33.290 31.823 0.039 0.000 0.995 3 V HN 0.802 nan 8.190 nan 0.000 0.424 4 V N 4.424 124.411 119.914 0.122 0.000 2.465 4 V HA 0.422 4.542 4.120 0.000 0.000 0.279 4 V C -0.011 176.135 176.094 0.086 0.000 1.045 4 V CA -0.437 61.901 62.300 0.064 0.000 0.938 4 V CB 1.548 33.349 31.823 -0.037 0.000 0.986 4 V HN 0.817 nan 8.190 nan 0.000 0.467 5 E N 4.688 124.915 120.200 0.045 0.000 2.155 5 E HA 0.520 4.870 4.350 0.000 0.000 0.264 5 E C -1.175 175.528 176.600 0.172 0.000 0.886 5 E CA -0.331 56.120 56.400 0.085 0.000 0.752 5 E CB 2.255 31.988 29.700 0.055 0.000 1.133 5 E HN 0.509 nan 8.360 nan 0.000 0.414 6 F N 1.037 121.007 119.950 0.033 0.000 2.615 6 F HA 0.432 4.959 4.527 0.000 0.000 0.312 6 F C -0.102 175.759 175.800 0.101 0.000 1.119 6 F CA -0.284 57.752 58.000 0.059 0.000 0.979 6 F CB 1.470 40.474 39.000 0.006 0.000 1.266 6 F HN 0.558 nan 8.300 nan 0.000 0.444 7 A N 3.497 125.845 122.820 -0.786 0.000 2.704 7 A HA 0.158 4.478 4.320 0.000 0.000 0.299 7 A C 1.731 179.162 177.584 -0.254 0.000 1.507 7 A CA 1.721 53.383 52.037 -0.624 0.000 0.776 7 A CB -2.215 16.297 19.000 -0.813 0.000 1.027 7 A HN 2.813 nan 8.150 nan 0.000 0.475 8 G N -2.740 105.965 108.800 -0.159 0.000 2.168 8 G HA2 -0.090 3.870 3.960 0.000 0.000 0.263 8 G HA3 -0.090 3.870 3.960 0.000 0.000 0.263 8 G C 0.344 175.181 174.900 -0.104 0.000 0.977 8 G CA 1.007 46.044 45.100 -0.105 0.000 0.659 8 G HN 1.902 nan 8.290 nan 0.000 0.533 9 S N -0.450 115.196 115.700 -0.091 0.000 2.638 9 S HA 0.865 5.335 4.470 0.000 0.000 0.298 9 S C 0.167 174.619 174.600 -0.246 0.000 1.111 9 S CA 0.134 58.209 58.200 -0.209 0.000 1.027 9 S CB 2.016 65.088 63.200 -0.214 0.000 1.064 9 S HN 1.604 nan 8.310 nan 0.000 0.525 10 A N 1.714 124.229 122.820 -0.508 0.000 2.335 10 A HA 0.781 5.101 4.320 0.000 0.000 0.304 10 A C -1.483 175.770 177.584 -0.551 0.000 1.118 10 A CA -0.560 51.277 52.037 -0.333 0.000 0.757 10 A CB 0.251 19.141 19.000 -0.183 0.000 1.188 10 A HN 0.597 nan 8.150 nan 0.000 0.460 11 F N 0.998 120.928 119.950 -0.033 0.000 2.445 11 F HA 0.422 4.949 4.527 -0.000 0.000 0.348 11 F C 0.424 176.195 175.800 -0.048 0.000 1.125 11 F CA -0.551 57.407 58.000 -0.071 0.000 0.983 11 F CB 1.845 40.806 39.000 -0.065 0.000 1.198 11 F HN 0.625 nan 8.300 nan 0.000 0.436 12 E N 2.705 122.947 120.200 0.071 0.000 2.366 12 E HA 0.399 4.749 4.350 0.000 0.000 0.266 12 E C -0.441 176.207 176.600 0.080 0.000 1.015 12 E CA -0.081 56.358 56.400 0.066 0.000 0.906 12 E CB 0.819 30.539 29.700 0.033 0.000 0.979 12 E HN 0.498 nan 8.360 nan 0.000 0.443 13 V N 0.613 120.601 119.914 0.125 0.000 3.141 13 V HA 0.621 4.741 4.120 0.000 0.000 0.312 13 V C -0.632 175.557 176.094 0.159 0.000 1.157 13 V CA -0.996 61.404 62.300 0.166 0.000 1.041 13 V CB 2.090 34.080 31.823 0.279 0.000 1.071 13 V HN 0.650 nan 8.190 nan 0.000 0.441 14 D N 0.352 120.866 120.400 0.189 0.000 2.564 14 D HA 0.306 4.946 4.640 0.000 0.000 0.273 14 D C 0.994 177.393 176.300 0.164 0.000 1.192 14 D CA 0.033 54.125 54.000 0.154 0.000 1.080 14 D CB 0.397 41.280 40.800 0.138 0.000 1.160 14 D HN 0.681 nan 8.370 nan 0.000 0.607 15 E N -0.278 120.000 120.200 0.130 0.000 2.265 15 E HA -0.182 4.168 4.350 0.000 0.000 0.196 15 E C 0.202 176.891 176.600 0.148 0.000 0.996 15 E CA 0.968 57.439 56.400 0.119 0.000 0.832 15 E CB -0.339 29.412 29.700 0.085 0.000 0.756 15 E HN 0.448 nan 8.360 nan 0.000 0.491 16 D N 0.351 120.874 120.400 0.206 0.000 2.339 16 D HA 0.115 4.755 4.640 0.000 0.000 0.217 16 D C 0.967 177.454 176.300 0.311 0.000 1.050 16 D CA 0.805 54.969 54.000 0.274 0.000 0.856 16 D CB 0.653 41.665 40.800 0.353 0.000 0.922 16 D HN 0.407 nan 8.370 nan 0.000 0.518 17 G N 0.809 109.783 108.800 0.290 0.000 2.143 17 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 17 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 17 G C 0.038 175.134 174.900 0.327 0.000 0.981 17 G CA -0.392 44.868 45.100 0.267 0.000 0.665 17 G HN 0.207 nan 8.290 nan 0.000 0.528 18 F N 0.335 120.431 119.950 0.244 0.000 2.379 18 F HA 0.617 5.144 4.527 0.000 0.000 0.332 18 F C 1.308 177.176 175.800 0.114 0.000 1.096 18 F CA -0.966 57.168 58.000 0.224 0.000 1.105 18 F CB 0.923 39.996 39.000 0.122 0.000 1.189 18 F HN -0.044 nan 8.300 nan 0.000 0.515 19 L N 3.431 124.722 121.223 0.113 0.000 2.499 19 L HA 0.011 4.351 4.340 0.000 0.000 0.273 19 L C 1.306 178.208 176.870 0.053 0.000 1.195 19 L CA -0.152 54.612 54.840 -0.127 0.000 0.882 19 L CB 0.225 42.067 42.059 -0.362 0.000 1.133 19 L HN 0.627 nan 8.230 nan 0.000 0.483 20 N N 2.074 120.800 118.700 0.042 0.000 2.166 20 N HA -0.044 4.696 4.740 0.000 0.000 0.186 20 N C 0.141 175.693 175.510 0.072 0.000 1.019 20 N CA 0.955 54.042 53.050 0.063 0.000 0.856 20 N CB 0.111 38.627 38.487 0.047 0.000 0.993 20 N HN 0.694 nan 8.380 nan 0.000 0.426 21 A N -0.681 122.178 122.820 0.065 0.000 2.375 21 A HA 0.358 4.678 4.320 0.000 0.000 0.295 21 A C 0.261 177.937 177.584 0.152 0.000 1.066 21 A CA -0.668 51.432 52.037 0.106 0.000 0.722 21 A CB 0.442 19.479 19.000 0.062 0.000 1.206 21 A HN 0.099 nan 8.150 nan 0.000 0.435 22 F N 2.930 122.930 119.950 0.083 0.000 2.202 22 F HA -0.205 4.322 4.527 0.000 0.000 0.301 22 F C 1.779 177.666 175.800 0.146 0.000 1.082 22 F CA 2.646 60.719 58.000 0.122 0.000 1.313 22 F CB -0.035 39.093 39.000 0.214 0.000 1.024 22 F HN 0.740 nan 8.300 nan 0.000 0.495 23 D N -1.416 118.977 120.400 -0.012 0.000 2.310 23 D HA -0.178 4.462 4.640 0.000 0.000 0.212 23 D C 1.200 177.455 176.300 -0.074 0.000 0.965 23 D CA 1.196 55.123 54.000 -0.122 0.000 0.879 23 D CB -0.729 40.062 40.800 -0.015 0.000 0.921 23 D HN 0.269 nan 8.370 nan 0.000 0.510 24 D N -0.514 119.867 120.400 -0.031 0.000 2.352 24 D HA -0.019 4.621 4.640 0.000 0.000 0.232 24 D C -0.203 176.131 176.300 0.058 0.000 1.055 24 D CA 0.013 53.993 54.000 -0.033 0.000 0.891 24 D CB -0.418 40.347 40.800 -0.059 0.000 0.897 24 D HN 0.395 nan 8.370 nan 0.000 0.529 25 W N 2.100 123.321 121.300 -0.133 0.000 2.181 25 W HA 0.191 4.851 4.660 0.000 0.000 0.335 25 W C 0.313 176.896 176.519 0.105 0.000 1.310 25 W CA -0.560 56.753 57.345 -0.053 0.000 1.226 25 W CB 0.463 29.810 29.460 -0.188 0.000 1.155 25 W HN 0.099 nan 8.180 nan 0.000 0.565 26 C N 4.099 122.993 119.300 -0.676 0.000 3.320 26 C HA 0.480 4.940 4.460 0.000 0.000 0.335 26 C C -1.889 172.312 174.990 -1.315 0.000 1.430 26 C CA -1.639 56.846 59.018 -0.889 0.000 1.271 26 C CB 1.508 29.149 27.740 -0.164 0.000 1.609 26 C HN 0.487 nan 8.230 nan 0.000 0.457 27 P HA -0.092 nan 4.420 nan 0.000 0.219 27 P C 1.329 178.546 177.300 -0.139 0.000 1.146 27 P CA 1.861 64.723 63.100 -0.397 0.000 0.808 27 P CB 0.102 31.757 31.700 -0.074 0.000 0.779 28 E N -0.926 119.270 120.200 -0.007 0.000 2.150 28 E HA -0.206 4.144 4.350 0.000 0.000 0.193 28 E C 1.981 178.699 176.600 0.196 0.000 0.985 28 E CA 0.930 57.474 56.400 0.241 0.000 0.814 28 E CB -1.435 28.480 29.700 0.358 0.000 0.752 28 E HN 0.525 nan 8.360 nan 0.000 0.466 29 W N 2.401 123.463 121.300 -0.395 0.000 2.333 29 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 29 W C 1.837 178.164 176.519 -0.320 0.000 1.215 29 W CA 1.631 58.505 57.345 -0.786 0.000 1.278 29 W CB -0.100 28.801 29.460 -0.931 0.000 1.154 29 W HN -0.089 nan 8.180 nan 0.000 0.486 30 V N 1.731 121.508 119.914 -0.228 0.000 2.287 30 V HA -0.337 3.783 4.120 0.000 0.000 0.248 30 V C 2.284 178.225 176.094 -0.255 0.000 1.053 30 V CA 2.550 64.747 62.300 -0.172 0.000 1.027 30 V CB -1.050 30.846 31.823 0.121 0.000 0.646 30 V HN 0.115 nan 8.190 nan 0.000 0.447 31 K N -1.089 119.235 120.400 -0.127 0.000 2.209 31 K HA -0.178 4.142 4.320 0.000 0.000 0.204 31 K C 2.081 178.431 176.600 -0.418 0.000 1.048 31 K CA 1.549 57.779 56.287 -0.096 0.000 0.940 31 K CB -0.290 32.340 32.500 0.217 0.000 0.729 31 K HN 0.637 nan 8.250 nan 0.000 0.451 32 Y N 0.589 120.397 120.300 -0.819 0.000 2.206 32 Y HA -0.013 4.537 4.550 -0.000 0.000 0.292 32 Y C 2.084 177.448 175.900 -0.894 0.000 1.123 32 Y CA 1.096 58.433 58.100 -1.271 0.000 1.142 32 Y CB -0.345 37.369 38.460 -1.243 0.000 1.006 32 Y HN -0.024 nan 8.280 nan 0.000 0.518 33 A N 0.623 122.787 122.820 -1.093 0.000 1.929 33 A HA -0.103 4.217 4.320 0.000 0.000 0.216 33 A C 2.155 179.352 177.584 -0.645 0.000 1.176 33 A CA 1.285 52.720 52.037 -1.002 0.000 0.628 33 A CB -0.627 17.758 19.000 -1.025 0.000 0.816 33 A HN 0.496 nan 8.150 nan 0.000 0.444 34 K N -1.154 118.940 120.400 -0.511 0.000 2.017 34 K HA -0.318 4.002 4.320 0.000 0.000 0.229 34 K C 1.976 178.383 176.600 -0.322 0.000 1.004 34 K CA 2.110 58.181 56.287 -0.360 0.000 0.991 34 K CB -0.878 31.427 32.500 -0.325 0.000 0.773 34 K HN 0.498 nan 8.250 nan 0.000 0.453 35 G N 0.201 108.797 108.800 -0.340 0.000 2.421 35 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 35 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 35 G C 1.519 176.269 174.900 -0.250 0.000 1.171 35 G CA 1.498 46.439 45.100 -0.265 0.000 0.775 35 G HN 0.517 nan 8.290 nan 0.000 0.543 36 S N 0.518 116.026 115.700 -0.320 0.000 2.407 36 S HA -0.118 4.352 4.470 0.000 0.000 0.235 36 S C 1.541 176.027 174.600 -0.191 0.000 1.036 36 S CA 1.595 59.636 58.200 -0.266 0.000 1.013 36 S CB -0.127 62.863 63.200 -0.350 0.000 0.820 36 S HN 0.307 nan 8.310 nan 0.000 0.476 37 E N 0.969 121.051 120.200 -0.198 0.000 2.423 37 E HA 0.305 4.655 4.350 0.000 0.000 0.198 37 E C 0.967 177.512 176.600 -0.090 0.000 1.038 37 E CA 0.278 56.606 56.400 -0.119 0.000 1.011 37 E CB -0.088 29.555 29.700 -0.095 0.000 1.118 37 E HN 0.681 nan 8.360 nan 0.000 0.451 38 G N 1.755 110.491 108.800 -0.107 0.000 2.249 38 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 38 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 38 G C 0.248 175.085 174.900 -0.105 0.000 1.036 38 G CA 0.273 45.320 45.100 -0.088 0.000 0.824 38 G HN 0.325 nan 8.290 nan 0.000 0.504 39 I N 0.315 120.793 120.570 -0.153 0.000 2.382 39 I HA 0.443 4.613 4.170 0.000 0.000 0.286 39 I C 1.574 177.573 176.117 -0.198 0.000 1.002 39 I CA -0.214 60.970 61.300 -0.194 0.000 1.135 39 I CB 1.464 39.288 38.000 -0.294 0.000 1.288 39 I HN 0.070 nan 8.210 nan 0.000 0.448 40 G N 4.866 113.569 108.800 -0.161 0.000 2.395 40 G HA2 0.282 4.242 3.960 0.000 0.000 0.214 40 G HA3 0.282 4.242 3.960 0.000 0.000 0.214 40 G C 0.489 175.300 174.900 -0.149 0.000 1.177 40 G CA 0.592 45.610 45.100 -0.135 0.000 0.794 40 G HN 0.640 nan 8.290 nan 0.000 0.532 41 A N -0.603 122.111 122.820 -0.177 0.000 2.427 41 A HA 0.684 5.004 4.320 0.000 0.000 0.298 41 A C 0.070 177.480 177.584 -0.289 0.000 1.036 41 A CA 0.051 51.983 52.037 -0.174 0.000 0.701 41 A CB 1.367 20.307 19.000 -0.101 0.000 1.250 41 A HN 0.743 nan 8.150 nan 0.000 0.412 42 G N 1.387 110.018 108.800 -0.281 0.000 2.364 42 G HA2 0.490 4.450 3.960 0.000 0.000 0.267 42 G HA3 0.490 4.450 3.960 0.000 0.000 0.267 42 G C 0.050 174.880 174.900 -0.117 0.000 1.233 42 G CA 0.168 45.052 45.100 -0.359 0.000 0.885 42 G HN 0.746 nan 8.290 nan 0.000 0.490 43 S N 0.683 116.414 115.700 0.052 0.000 2.767 43 S HA 0.567 5.037 4.470 0.000 0.000 0.300 43 S C 1.675 176.383 174.600 0.179 0.000 1.123 43 S CA 0.013 58.306 58.200 0.155 0.000 0.992 43 S CB 1.726 65.046 63.200 0.200 0.000 1.138 43 S HN 0.874 nan 8.310 nan 0.000 0.550 44 A N 0.900 123.803 122.820 0.138 0.000 1.972 44 A HA -0.132 4.188 4.320 0.000 0.000 0.219 44 A C 1.505 179.208 177.584 0.197 0.000 1.169 44 A CA 1.632 53.756 52.037 0.146 0.000 0.635 44 A CB -0.661 18.408 19.000 0.115 0.000 0.810 44 A HN 0.765 nan 8.150 nan 0.000 0.446 45 D N -0.920 119.598 120.400 0.196 0.000 2.117 45 D HA -0.115 4.525 4.640 0.000 0.000 0.198 45 D C 1.631 178.104 176.300 0.289 0.000 0.982 45 D CA 1.491 55.656 54.000 0.276 0.000 0.828 45 D CB -0.489 40.329 40.800 0.031 0.000 0.967 45 D HN 0.672 nan 8.370 nan 0.000 0.464 46 H N 0.210 119.367 119.070 0.144 0.000 2.387 46 H HA -0.106 4.450 4.556 0.000 0.000 0.299 46 H C 2.048 177.565 175.328 0.314 0.000 1.099 46 H CA 1.471 57.622 56.048 0.171 0.000 1.315 46 H CB 0.120 29.847 29.762 -0.058 0.000 1.380 46 H HN 0.038 nan 8.280 nan 0.000 0.513 47 Q N 0.749 120.761 119.800 0.353 0.000 2.187 47 Q HA -0.058 4.282 4.340 0.000 0.000 0.199 47 Q C 2.096 178.244 176.000 0.247 0.000 0.957 47 Q CA 1.094 57.069 55.803 0.286 0.000 0.857 47 Q CB 0.159 29.030 28.738 0.222 0.000 0.929 47 Q HN 0.298 nan 8.270 nan 0.000 0.453 48 K N -0.204 120.341 120.400 0.240 0.000 2.148 48 K HA -0.108 4.212 4.320 0.000 0.000 0.204 48 K C 1.541 178.254 176.600 0.188 0.000 1.050 48 K CA 1.021 57.414 56.287 0.176 0.000 0.942 48 K CB 0.026 32.603 32.500 0.130 0.000 0.724 48 K HN 0.238 nan 8.250 nan 0.000 0.446 49 I N 1.561 122.295 120.570 0.273 0.000 2.163 49 I HA -0.244 3.926 4.170 0.000 0.000 0.240 49 I C 2.355 178.595 176.117 0.205 0.000 1.081 49 I CA 1.204 62.654 61.300 0.250 0.000 1.353 49 I CB -0.936 37.261 38.000 0.328 0.000 1.054 49 I HN 0.184 nan 8.210 nan 0.000 0.407 50 I N 0.937 121.646 120.570 0.232 0.000 2.163 50 I HA -0.328 3.842 4.170 0.000 0.000 0.243 50 I C 2.120 178.286 176.117 0.081 0.000 1.085 50 I CA 1.628 63.018 61.300 0.150 0.000 1.347 50 I CB -0.517 37.624 38.000 0.234 0.000 1.044 50 I HN 0.188 nan 8.210 nan 0.000 0.408 51 D N 0.623 121.097 120.400 0.123 0.000 2.104 51 D HA -0.232 4.408 4.640 0.000 0.000 0.194 51 D C 1.900 178.267 176.300 0.112 0.000 0.994 51 D CA 1.305 55.362 54.000 0.094 0.000 0.830 51 D CB -0.284 40.590 40.800 0.123 0.000 0.959 51 D HN 0.254 nan 8.370 nan 0.000 0.452 52 F N 1.018 120.979 119.950 0.018 0.000 2.095 52 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 52 F C 1.906 177.729 175.800 0.039 0.000 1.104 52 F CA 1.259 59.269 58.000 0.017 0.000 1.232 52 F CB -0.464 38.519 39.000 -0.029 0.000 0.987 52 F HN -0.063 nan 8.300 nan 0.000 0.475 53 L N -0.128 121.015 121.223 -0.134 0.000 2.042 53 L HA -0.276 4.064 4.340 0.000 0.000 0.210 53 L C 2.575 179.345 176.870 -0.167 0.000 1.076 53 L CA 1.767 56.468 54.840 -0.233 0.000 0.749 53 L CB -0.896 41.092 42.059 -0.119 0.000 0.893 53 L HN 0.259 nan 8.230 nan 0.000 0.432 54 Q N -0.357 119.393 119.800 -0.084 0.000 2.050 54 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 54 Q C 1.893 177.899 176.000 0.011 0.000 0.980 54 Q CA 1.551 57.360 55.803 0.010 0.000 0.840 54 Q CB -0.068 28.682 28.738 0.021 0.000 0.898 54 Q HN 0.485 nan 8.270 nan 0.000 0.424 55 D N -0.287 120.090 120.400 -0.038 0.000 2.144 55 D HA -0.172 4.468 4.640 0.000 0.000 0.199 55 D C 1.618 177.856 176.300 -0.104 0.000 0.984 55 D CA 1.014 54.989 54.000 -0.042 0.000 0.834 55 D CB -0.240 40.556 40.800 -0.006 0.000 0.955 55 D HN 0.245 nan 8.370 nan 0.000 0.465 56 Y N 0.213 120.299 120.300 -0.356 0.000 2.181 56 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 56 Y C 2.367 178.151 175.900 -0.194 0.000 1.146 56 Y CA 1.500 59.379 58.100 -0.369 0.000 1.164 56 Y CB -0.439 37.611 38.460 -0.684 0.000 0.982 56 Y HN 0.017 nan 8.280 nan 0.000 0.515 57 Y N 0.635 120.828 120.300 -0.177 0.000 2.181 57 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 57 Y C 2.295 178.038 175.900 -0.261 0.000 1.146 57 Y CA 1.798 59.745 58.100 -0.255 0.000 1.164 57 Y CB -0.113 38.085 38.460 -0.437 0.000 0.982 57 Y HN 0.008 nan 8.280 nan 0.000 0.515 58 K N -0.161 120.105 120.400 -0.223 0.000 2.097 58 K HA -0.175 4.145 4.320 0.000 0.000 0.206 58 K C 2.190 178.650 176.600 -0.232 0.000 1.049 58 K CA 1.189 57.352 56.287 -0.207 0.000 0.933 58 K CB -0.237 32.246 32.500 -0.028 0.000 0.717 58 K HN 0.401 nan 8.250 nan 0.000 0.442 59 A N 1.287 123.963 122.820 -0.241 0.000 1.935 59 A HA -0.028 4.292 4.320 0.000 0.000 0.214 59 A C 1.596 178.996 177.584 -0.307 0.000 1.178 59 A CA 0.966 52.853 52.037 -0.250 0.000 0.640 59 A CB -0.013 18.838 19.000 -0.247 0.000 0.825 59 A HN 0.196 nan 8.150 nan 0.000 0.447 60 N N -1.507 116.947 118.700 -0.411 0.000 2.294 60 N HA 0.140 4.880 4.740 0.000 0.000 0.186 60 N C 1.138 176.495 175.510 -0.255 0.000 1.107 60 N CA 0.975 53.805 53.050 -0.367 0.000 0.884 60 N CB 0.734 38.874 38.487 -0.577 0.000 1.030 60 N HN 0.585 nan 8.380 nan 0.000 0.482 61 G N 1.890 110.491 108.800 -0.332 0.000 2.162 61 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 61 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 61 G C 0.133 175.003 174.900 -0.050 0.000 0.976 61 G CA 0.882 45.764 45.100 -0.362 0.000 0.655 61 G HN 0.494 nan 8.290 nan 0.000 0.533 62 I N -3.616 117.032 120.570 0.130 0.000 3.191 62 I HA 0.892 5.062 4.170 0.000 0.000 0.313 62 I C 0.092 176.399 176.117 0.317 0.000 1.193 62 I CA -1.268 60.181 61.300 0.249 0.000 0.968 62 I CB 1.763 39.847 38.000 0.141 0.000 1.262 62 I HN 0.543 nan 8.210 nan 0.000 0.456 63 A N 3.071 125.973 122.820 0.138 0.000 2.340 63 A HA 0.732 5.052 4.320 0.000 0.000 0.268 63 A C -2.405 175.188 177.584 0.014 0.000 1.100 63 A CA -1.408 50.644 52.037 0.025 0.000 0.803 63 A CB -0.371 18.578 19.000 -0.086 0.000 1.043 63 A HN 0.648 nan 8.150 nan 0.000 0.488 64 P HA 0.167 nan 4.420 nan 0.000 0.274 64 P C -0.255 176.929 177.300 -0.194 0.000 1.231 64 P CA -0.040 62.728 63.100 -0.555 0.000 0.790 64 P CB 0.530 31.596 31.700 -1.056 0.000 0.951 65 M N 1.404 120.936 119.600 -0.114 0.000 2.232 65 M HA -0.020 4.460 4.480 0.000 0.000 0.321 65 M C 1.794 178.067 176.300 -0.045 0.000 1.101 65 M CA -0.243 55.032 55.300 -0.042 0.000 1.181 65 M CB 0.341 32.937 32.600 -0.007 0.000 1.432 65 M HN 0.096 nan 8.290 nan 0.000 0.457 66 V N 1.878 121.782 119.914 -0.017 0.000 2.392 66 V HA -0.291 3.829 4.120 0.000 0.000 0.249 66 V C 2.354 178.442 176.094 -0.009 0.000 1.059 66 V CA 2.379 64.676 62.300 -0.005 0.000 1.051 66 V CB -1.109 30.729 31.823 0.024 0.000 0.658 66 V HN 0.886 nan 8.190 nan 0.000 0.455 67 R N 0.460 120.955 120.500 -0.009 0.000 2.148 67 R HA -0.053 4.287 4.340 0.000 0.000 0.227 67 R C 2.071 178.352 176.300 -0.032 0.000 1.103 67 R CA 1.752 57.845 56.100 -0.012 0.000 0.983 67 R CB -0.535 29.764 30.300 -0.002 0.000 0.874 67 R HN 0.431 nan 8.270 nan 0.000 0.451 68 I N 0.991 121.540 120.570 -0.036 0.000 2.333 68 I HA -0.173 3.997 4.170 0.000 0.000 0.246 68 I C 2.319 178.362 176.117 -0.123 0.000 1.106 68 I CA 0.458 61.730 61.300 -0.048 0.000 1.411 68 I CB -0.233 37.750 38.000 -0.028 0.000 1.082 68 I HN 0.135 nan 8.210 nan 0.000 0.420 69 L N 0.571 121.744 121.223 -0.083 0.000 2.012 69 L HA -0.203 4.137 4.340 0.000 0.000 0.210 69 L C 2.550 179.273 176.870 -0.245 0.000 1.073 69 L CA 1.997 56.759 54.840 -0.130 0.000 0.748 69 L CB -0.611 41.446 42.059 -0.004 0.000 0.891 69 L HN 0.069 nan 8.230 nan 0.000 0.431 70 S N -0.610 115.020 115.700 -0.118 0.000 2.355 70 S HA -0.204 4.266 4.470 0.000 0.000 0.222 70 S C 1.972 176.491 174.600 -0.134 0.000 1.031 70 S CA 1.496 59.648 58.200 -0.079 0.000 0.993 70 S CB -0.337 62.859 63.200 -0.006 0.000 0.859 70 S HN 0.447 nan 8.310 nan 0.000 0.453 71 K N 1.465 121.787 120.400 -0.130 0.000 2.097 71 K HA -0.117 4.203 4.320 0.000 0.000 0.206 71 K C 2.116 178.598 176.600 -0.196 0.000 1.049 71 K CA 1.197 57.410 56.287 -0.123 0.000 0.933 71 K CB -0.116 32.337 32.500 -0.079 0.000 0.717 71 K HN 0.200 nan 8.250 nan 0.000 0.442 72 N N 0.040 118.544 118.700 -0.327 0.000 2.148 72 N HA -0.112 4.628 4.740 0.000 0.000 0.186 72 N C 1.656 176.862 175.510 -0.506 0.000 1.031 72 N CA 1.940 54.723 53.050 -0.445 0.000 0.848 72 N CB -0.165 37.857 38.487 -0.775 0.000 1.005 72 N HN 0.349 nan 8.380 nan 0.000 0.427 73 T N -3.046 111.126 114.554 -0.635 0.000 3.055 73 T HA 0.185 4.535 4.350 0.000 0.000 0.265 73 T C 1.399 175.667 174.700 -0.719 0.000 1.111 73 T CA 1.133 62.806 62.100 -0.711 0.000 1.118 73 T CB -0.231 68.166 68.868 -0.785 0.000 0.909 73 T HN 0.343 nan 8.240 nan 0.000 0.501 74 G N 0.919 109.484 108.800 -0.392 0.000 2.162 74 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 74 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 74 G C 0.002 174.936 174.900 0.057 0.000 0.976 74 G CA -0.065 44.927 45.100 -0.180 0.000 0.655 74 G HN 0.640 nan 8.290 nan 0.000 0.533 75 F N 1.629 121.540 119.950 -0.065 0.000 2.391 75 F HA 0.618 5.145 4.527 -0.000 0.000 0.359 75 F C 1.067 176.853 175.800 -0.023 0.000 1.122 75 F CA -0.735 57.244 58.000 -0.035 0.000 1.120 75 F CB 1.316 40.301 39.000 -0.026 0.000 1.142 75 F HN 0.283 nan 8.300 nan 0.000 0.483 76 A N 4.188 127.115 122.820 0.179 0.000 2.386 76 A HA 0.136 4.456 4.320 0.000 0.000 0.246 76 A C 1.294 178.948 177.584 0.118 0.000 1.089 76 A CA -0.410 51.689 52.037 0.103 0.000 0.790 76 A CB 0.472 19.512 19.000 0.067 0.000 1.042 76 A HN 1.034 nan 8.150 nan 0.000 0.497 77 L N 0.087 121.374 121.223 0.107 0.000 2.043 77 L HA -0.214 4.126 4.340 0.000 0.000 0.212 77 L C 2.625 179.623 176.870 0.213 0.000 1.075 77 L CA 2.393 57.332 54.840 0.165 0.000 0.752 77 L CB -0.284 41.855 42.059 0.133 0.000 0.891 77 L HN 1.029 nan 8.230 nan 0.000 0.432 78 K N -0.026 120.441 120.400 0.112 0.000 2.063 78 K HA -0.238 4.082 4.320 0.000 0.000 0.208 78 K C 1.811 178.465 176.600 0.090 0.000 1.048 78 K CA 1.833 58.169 56.287 0.083 0.000 0.928 78 K CB 0.005 32.519 32.500 0.023 0.000 0.713 78 K HN 0.436 nan 8.250 nan 0.000 0.442 79 E N 0.426 120.653 120.200 0.045 0.000 2.046 79 E HA -0.150 4.200 4.350 0.000 0.000 0.190 79 E C 2.099 178.678 176.600 -0.035 0.000 0.982 79 E CA 1.209 57.576 56.400 -0.056 0.000 0.800 79 E CB -0.106 29.505 29.700 -0.148 0.000 0.756 79 E HN 0.310 nan 8.360 nan 0.000 0.449 80 I N 0.439 121.057 120.570 0.080 0.000 2.248 80 I HA -0.321 3.849 4.170 0.000 0.000 0.248 80 I C 1.963 178.142 176.117 0.104 0.000 1.107 80 I CA 1.363 62.740 61.300 0.129 0.000 1.373 80 I CB -0.201 37.875 38.000 0.127 0.000 1.055 80 I HN 0.151 nan 8.210 nan 0.000 0.418 81 Y N 0.751 121.091 120.300 0.067 0.000 2.373 81 Y HA -0.143 4.407 4.550 -0.000 0.000 0.293 81 Y C 2.461 178.374 175.900 0.021 0.000 1.129 81 Y CA 1.056 59.195 58.100 0.065 0.000 1.226 81 Y CB -0.185 38.296 38.460 0.035 0.000 1.000 81 Y HN 0.192 nan 8.280 nan 0.000 0.549 82 E N -0.107 120.150 120.200 0.094 0.000 2.106 82 E HA -0.172 4.178 4.350 0.000 0.000 0.192 82 E C 2.017 178.555 176.600 -0.104 0.000 0.984 82 E CA 1.201 57.595 56.400 -0.010 0.000 0.806 82 E CB -0.226 29.437 29.700 -0.062 0.000 0.750 82 E HN 0.455 nan 8.360 nan 0.000 0.458 83 L N -0.394 120.712 121.223 -0.194 0.000 2.044 83 L HA -0.035 4.305 4.340 0.000 0.000 0.205 83 L C 0.454 176.997 176.870 -0.546 0.000 1.075 83 L CA 0.685 55.203 54.840 -0.537 0.000 0.747 83 L CB 0.066 41.747 42.059 -0.631 0.000 0.903 83 L HN 0.010 nan 8.230 nan 0.000 0.435 84 F N -0.057 119.830 119.950 -0.106 0.000 2.434 84 F HA 0.318 4.845 4.527 0.000 0.000 0.367 84 F C -1.520 174.201 175.800 -0.132 0.000 1.093 84 F CA -2.317 55.633 58.000 -0.082 0.000 1.085 84 F CB 0.537 39.467 39.000 -0.117 0.000 1.322 84 F HN -0.211 nan 8.300 nan 0.000 0.452 85 P HA -0.170 nan 4.420 nan 0.000 0.218 85 P C 1.129 178.498 177.300 0.115 0.000 1.146 85 P CA 1.326 64.487 63.100 0.102 0.000 0.813 85 P CB 0.343 32.080 31.700 0.060 0.000 0.778 86 S N -1.196 114.535 115.700 0.051 0.000 2.527 86 S HA 0.330 4.800 4.470 0.000 0.000 0.222 86 S C 1.201 175.772 174.600 -0.049 0.000 0.985 86 S CA 0.695 58.923 58.200 0.048 0.000 0.921 86 S CB -0.455 62.767 63.200 0.036 0.000 0.772 86 S HN 0.564 nan 8.310 nan 0.000 0.529 87 G N 1.716 110.307 108.800 -0.348 0.000 2.603 87 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 87 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 87 G C -2.504 172.152 174.900 -0.407 0.000 1.286 87 G CA -0.411 44.219 45.100 -0.783 0.000 0.871 87 G HN -0.005 nan 8.290 nan 0.000 0.568 88 P HA -0.056 nan 4.420 nan 0.000 0.218 88 P C 1.749 178.943 177.300 -0.178 0.000 1.149 88 P CA 2.339 65.274 63.100 -0.275 0.000 0.817 88 P CB -0.131 31.471 31.700 -0.163 0.000 0.785 89 G N 0.837 109.590 108.800 -0.078 0.000 2.624 89 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 89 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 89 G C 1.672 176.647 174.900 0.126 0.000 1.274 89 G CA 0.574 45.688 45.100 0.023 0.000 0.856 89 G HN 0.224 nan 8.290 nan 0.000 0.555 90 K N 0.431 120.920 120.400 0.149 0.000 2.211 90 K HA -0.009 4.311 4.320 0.000 0.000 0.204 90 K C 2.149 178.755 176.600 0.011 0.000 1.047 90 K CA 1.549 57.958 56.287 0.203 0.000 0.935 90 K CB -0.338 32.256 32.500 0.156 0.000 0.728 90 K HN 0.313 nan 8.250 nan 0.000 0.452 91 G N -0.204 108.584 108.800 -0.019 0.000 2.760 91 G HA2 0.034 3.994 3.960 0.000 0.000 0.214 91 G HA3 0.034 3.994 3.960 0.000 0.000 0.214 91 G C 1.466 176.338 174.900 -0.047 0.000 1.212 91 G CA 0.422 45.529 45.100 0.011 0.000 0.858 91 G HN 0.314 nan 8.290 nan 0.000 0.611 92 A N 0.245 122.844 122.820 -0.369 0.000 1.865 92 A HA -0.106 4.214 4.320 0.000 0.000 0.217 92 A C 2.548 179.993 177.584 -0.231 0.000 1.191 92 A CA 2.088 53.706 52.037 -0.699 0.000 0.623 92 A CB -1.192 17.172 19.000 -1.060 0.000 0.826 92 A HN 0.432 nan 8.150 nan 0.000 0.444 93 C N -0.771 118.453 119.300 -0.126 0.000 2.429 93 C HA -0.068 4.392 4.460 0.000 0.000 0.277 93 C C 2.737 177.787 174.990 0.099 0.000 1.262 93 C CA 1.334 60.348 59.018 -0.007 0.000 1.733 93 C CB -1.002 26.768 27.740 0.050 0.000 2.010 93 C HN 0.745 nan 8.230 nan 0.000 0.483 94 K N 0.491 120.905 120.400 0.024 0.000 2.032 94 K HA -0.153 4.167 4.320 0.000 0.000 0.209 94 K C 2.020 178.761 176.600 0.235 0.000 1.048 94 K CA 1.656 57.832 56.287 -0.184 0.000 0.927 94 K CB -0.264 31.787 32.500 -0.750 0.000 0.712 94 K HN 0.445 nan 8.250 nan 0.000 0.441 95 M N 0.020 119.736 119.600 0.192 0.000 2.296 95 M HA -0.076 4.404 4.480 0.000 0.000 0.265 95 M C 2.141 178.783 176.300 0.571 0.000 1.064 95 M CA 1.346 56.847 55.300 0.335 0.000 1.109 95 M CB -0.066 32.687 32.600 0.255 0.000 1.396 95 M HN 0.253 nan 8.290 nan 0.000 0.430 96 A N -0.226 122.792 122.820 0.330 0.000 2.169 96 A HA 0.334 4.654 4.320 0.000 0.000 0.212 96 A C 1.775 179.463 177.584 0.173 0.000 1.153 96 A CA 0.975 53.115 52.037 0.171 0.000 0.756 96 A CB -0.627 18.382 19.000 0.015 0.000 0.813 96 A HN 0.639 nan 8.150 nan 0.000 0.471 97 G N -1.397 107.642 108.800 0.398 0.000 2.176 97 G HA2 -0.202 3.758 3.960 0.000 0.000 0.253 97 G HA3 -0.202 3.758 3.960 0.000 0.000 0.253 97 G C 0.175 175.273 174.900 0.330 0.000 0.979 97 G CA 0.230 45.577 45.100 0.411 0.000 0.641 97 G HN 0.409 nan 8.290 nan 0.000 0.530 98 L N 1.691 122.946 121.223 0.054 0.000 2.464 98 L HA 0.356 4.696 4.340 0.000 0.000 0.264 98 L C -1.053 175.762 176.870 -0.091 0.000 1.199 98 L CA -1.674 52.961 54.840 -0.343 0.000 0.818 98 L CB 0.100 41.847 42.059 -0.519 0.000 1.102 98 L HN 0.023 nan 8.230 nan 0.000 0.473 99 P HA 0.070 nan 4.420 nan 0.000 0.274 99 P C -1.060 176.125 177.300 -0.192 0.000 1.246 99 P CA -0.690 62.364 63.100 -0.077 0.000 0.795 99 P CB 0.603 32.251 31.700 -0.086 0.000 1.006 100 K N 2.235 122.362 120.400 -0.455 0.000 2.484 100 K HA 0.114 4.434 4.320 0.000 0.000 0.280 100 K C -2.029 174.289 176.600 -0.469 0.000 1.013 100 K CA -0.785 54.913 56.287 -0.983 0.000 1.029 100 K CB -0.958 30.984 32.500 -0.930 0.000 0.902 100 K HN 0.280 nan 8.250 nan 0.000 0.481 101 P HA 0.010 nan 4.420 nan 0.000 0.268 101 P C -0.977 176.231 177.300 -0.154 0.000 1.208 101 P CA -0.190 62.804 63.100 -0.176 0.000 0.777 101 P CB 0.927 32.567 31.700 -0.100 0.000 0.875 102 T N -1.752 112.746 114.554 -0.093 0.000 2.864 102 T HA 0.783 5.133 4.350 0.000 0.000 0.289 102 T C 0.129 174.806 174.700 -0.038 0.000 1.082 102 T CA -0.093 61.967 62.100 -0.067 0.000 1.009 102 T CB 1.610 70.443 68.868 -0.058 0.000 1.234 102 T HN 0.774 nan 8.240 nan 0.000 0.526 103 G N -0.786 107.997 108.800 -0.029 0.000 2.500 103 G HA2 -0.098 3.862 3.960 0.000 0.000 0.209 103 G HA3 -0.098 3.862 3.960 0.000 0.000 0.209 103 G C -0.364 174.528 174.900 -0.012 0.000 1.283 103 G CA -0.490 44.600 45.100 -0.017 0.000 0.960 103 G HN 1.283 nan 8.290 nan 0.000 0.528 104 C N 1.671 120.968 119.300 -0.006 0.000 2.305 104 C HA 0.642 5.102 4.460 0.000 0.000 0.378 104 C C 1.027 176.018 174.990 0.001 0.000 1.047 104 C CA 0.706 59.722 59.018 -0.003 0.000 1.385 104 C CB -2.394 25.346 27.740 -0.000 0.000 1.825 104 C HN 1.595 nan 8.230 nan 0.000 0.508 105 V N 0.000 119.913 119.914 -0.001 0.000 2.409 105 V HA 0.000 4.120 4.120 0.000 0.000 0.244 105 V CA 0.000 62.303 62.300 0.004 0.000 1.235 105 V CB 0.000 31.830 31.823 0.012 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556