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 4hoh_1_D DATA FIRST_RESID 1 DATA SEQUENCE ACDYTcGSNC YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THAGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 C N 1.241 120.532 119.300 -0.015 0.000 3.661 2 C HA -0.079 4.381 4.460 -0.000 0.000 0.309 2 C C 0.925 175.888 174.990 -0.045 0.000 1.057 2 C CA 0.369 59.377 59.018 -0.018 0.000 2.424 2 C CB -2.385 25.338 27.740 -0.028 0.000 1.430 2 C HN 0.769 nan 8.230 nan 0.000 0.551 3 D N 0.028 120.403 120.400 -0.041 0.000 2.162 3 D HA 0.043 4.683 4.640 -0.000 0.000 0.203 3 D C 0.307 176.349 176.300 -0.430 0.000 0.967 3 D CA 1.666 55.535 54.000 -0.218 0.000 0.840 3 D CB 0.146 40.834 40.800 -0.187 0.000 0.972 3 D HN 0.729 nan 8.370 nan 0.000 0.482 4 Y N -0.223 120.118 120.300 0.069 0.000 2.361 4 Y HA 0.309 4.859 4.550 -0.000 0.000 0.337 4 Y C -0.192 175.763 175.900 0.092 0.000 0.965 4 Y CA -0.705 57.447 58.100 0.087 0.000 1.091 4 Y CB 2.222 40.756 38.460 0.124 0.000 1.182 4 Y HN -0.412 nan 8.280 nan 0.000 0.450 5 T N 3.095 117.757 114.554 0.180 0.000 2.788 5 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 5 T C -0.846 173.927 174.700 0.121 0.000 1.009 5 T CA -0.427 61.729 62.100 0.094 0.000 0.949 5 T CB -0.130 68.759 68.868 0.035 0.000 0.946 5 T HN 0.635 nan 8.240 nan 0.000 0.453 6 c N 4.185 122.860 118.600 0.126 0.000 2.206 6 c HA 0.753 5.323 4.570 -0.000 0.000 0.324 6 c C 1.687 175.824 174.090 0.077 0.000 1.120 6 c CA -0.189 56.224 56.329 0.139 0.000 1.546 6 c CB -0.962 41.698 42.510 0.250 0.000 2.023 6 c HN 1.264 nan 8.230 nan 0.000 0.448 7 G N 4.044 112.882 108.800 0.064 0.000 2.574 7 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.301 7 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.301 7 G C 1.079 175.988 174.900 0.015 0.000 1.166 7 G CA 0.843 45.969 45.100 0.043 0.000 0.971 7 G HN 1.261 nan 8.290 nan 0.000 0.542 8 S N 0.701 116.400 115.700 -0.002 0.000 2.540 8 S HA 0.315 4.784 4.470 -0.000 0.000 0.218 8 S C 0.471 175.028 174.600 -0.072 0.000 0.977 8 S CA 0.490 58.674 58.200 -0.027 0.000 0.918 8 S CB 0.199 63.388 63.200 -0.018 0.000 0.806 8 S HN 0.600 nan 8.310 nan 0.000 0.496 9 N N 1.817 120.455 118.700 -0.103 0.000 2.455 9 N HA 0.309 5.049 4.740 -0.000 0.000 0.280 9 N C -1.123 174.156 175.510 -0.384 0.000 1.055 9 N CA -0.340 52.547 53.050 -0.272 0.000 0.961 9 N CB 1.409 39.708 38.487 -0.312 0.000 1.121 9 N HN 0.341 nan 8.380 nan 0.000 0.476 10 C N 4.510 123.551 119.300 -0.432 0.000 2.295 10 C HA 0.582 5.041 4.460 -0.000 0.000 0.331 10 C C -1.119 173.616 174.990 -0.426 0.000 1.280 10 C CA -0.531 58.307 59.018 -0.300 0.000 1.746 10 C CB -1.558 26.093 27.740 -0.147 0.000 2.328 10 C HN 0.576 nan 8.230 nan 0.000 0.521 11 Y N 3.774 124.124 120.300 0.083 0.000 2.409 11 Y HA 0.533 5.083 4.550 -0.000 0.000 0.343 11 Y C 0.716 176.698 175.900 0.137 0.000 0.973 11 Y CA -0.414 57.747 58.100 0.102 0.000 1.064 11 Y CB 1.881 40.405 38.460 0.108 0.000 1.207 11 Y HN 0.783 nan 8.280 nan 0.000 0.452 12 S N -0.180 115.681 115.700 0.269 0.000 2.693 12 S HA 0.295 4.765 4.470 -0.000 0.000 0.276 12 S C 0.869 175.601 174.600 0.221 0.000 1.192 12 S CA -0.395 57.914 58.200 0.183 0.000 0.994 12 S CB 1.459 64.725 63.200 0.109 0.000 1.012 12 S HN 0.606 nan 8.310 nan 0.000 0.550 13 S N 1.129 116.931 115.700 0.171 0.000 2.399 13 S HA -0.085 4.384 4.470 -0.000 0.000 0.231 13 S C 2.049 176.709 174.600 0.099 0.000 1.022 13 S CA 1.461 59.765 58.200 0.172 0.000 0.983 13 S CB -0.650 62.617 63.200 0.111 0.000 0.803 13 S HN 0.723 nan 8.310 nan 0.000 0.480 14 S N 1.626 117.373 115.700 0.078 0.000 2.368 14 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 14 S C 1.540 176.171 174.600 0.051 0.000 1.029 14 S CA 1.093 59.324 58.200 0.051 0.000 0.988 14 S CB -0.422 62.806 63.200 0.046 0.000 0.838 14 S HN 0.482 nan 8.310 nan 0.000 0.462 15 D N 1.272 121.722 120.400 0.084 0.000 2.104 15 D HA -0.072 4.568 4.640 -0.000 0.000 0.194 15 D C 2.099 178.400 176.300 0.001 0.000 0.994 15 D CA 0.895 54.944 54.000 0.082 0.000 0.830 15 D CB -0.613 40.303 40.800 0.194 0.000 0.959 15 D HN 0.197 nan 8.370 nan 0.000 0.452 16 V N 0.662 120.560 119.914 -0.026 0.000 2.343 16 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 16 V C 2.617 178.663 176.094 -0.081 0.000 1.051 16 V CA 1.801 64.024 62.300 -0.128 0.000 1.036 16 V CB -0.543 31.160 31.823 -0.200 0.000 0.654 16 V HN 0.178 nan 8.190 nan 0.000 0.451 17 S N -0.615 115.061 115.700 -0.040 0.000 2.368 17 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 17 S C 2.086 176.655 174.600 -0.052 0.000 1.030 17 S CA 2.275 60.445 58.200 -0.050 0.000 0.999 17 S CB -0.334 62.850 63.200 -0.027 0.000 0.844 17 S HN 0.719 nan 8.310 nan 0.000 0.459 18 T N 1.795 116.337 114.554 -0.019 0.000 2.777 18 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 18 T C 2.061 176.772 174.700 0.019 0.000 1.040 18 T CA 1.207 63.306 62.100 -0.002 0.000 1.141 18 T CB -0.587 68.296 68.868 0.026 0.000 0.868 18 T HN 0.490 nan 8.240 nan 0.000 0.444 19 A N 1.268 124.117 122.820 0.048 0.000 1.873 19 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 19 A C 2.291 179.932 177.584 0.095 0.000 1.186 19 A CA 1.766 53.910 52.037 0.179 0.000 0.616 19 A CB -0.761 18.320 19.000 0.135 0.000 0.823 19 A HN 0.539 nan 8.150 nan 0.000 0.442 20 Q N -0.482 119.293 119.800 -0.042 0.000 2.096 20 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 20 Q C 2.191 177.948 176.000 -0.405 0.000 0.982 20 Q CA 1.692 57.364 55.803 -0.219 0.000 0.850 20 Q CB -0.349 28.275 28.738 -0.190 0.000 0.901 20 Q HN 0.599 nan 8.270 nan 0.000 0.422 21 A N 0.686 123.353 122.820 -0.255 0.000 1.902 21 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 21 A C 2.254 179.683 177.584 -0.258 0.000 1.181 21 A CA 1.735 53.634 52.037 -0.229 0.000 0.623 21 A CB -0.903 18.015 19.000 -0.136 0.000 0.818 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 A N -0.580 122.088 122.820 -0.254 0.000 1.898 22 A HA 0.165 4.484 4.320 -0.000 0.000 0.216 22 A C 2.410 179.560 177.584 -0.723 0.000 1.181 22 A CA 1.851 53.712 52.037 -0.293 0.000 0.620 22 A CB -1.332 17.652 19.000 -0.026 0.000 0.819 22 A HN 0.708 nan 8.150 nan 0.000 0.442 23 G N -2.018 106.032 108.800 -1.249 0.000 2.408 23 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 23 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 23 G C 1.553 175.989 174.900 -0.774 0.000 1.150 23 G CA 1.191 45.303 45.100 -1.647 0.000 0.776 23 G HN 0.550 nan 8.290 nan 0.000 0.542 24 Y N 1.397 121.107 120.300 -0.984 0.000 2.242 24 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 24 Y C 2.725 178.408 175.900 -0.362 0.000 1.137 24 Y CA 1.920 59.567 58.100 -0.754 0.000 1.181 24 Y CB -0.017 37.964 38.460 -0.798 0.000 0.989 24 Y HN 0.150 nan 8.280 nan 0.000 0.527 25 K N 0.642 120.855 120.400 -0.311 0.000 2.057 25 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 25 K C 1.958 178.389 176.600 -0.281 0.000 1.049 25 K CA 1.849 57.986 56.287 -0.250 0.000 0.931 25 K CB -0.748 31.649 32.500 -0.172 0.000 0.714 25 K HN 0.462 nan 8.250 nan 0.000 0.440 26 L N -0.386 120.659 121.223 -0.297 0.000 2.056 26 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 26 L C 2.502 179.259 176.870 -0.189 0.000 1.078 26 L CA 1.726 56.444 54.840 -0.204 0.000 0.749 26 L CB -0.630 41.320 42.059 -0.181 0.000 0.901 26 L HN 0.414 nan 8.230 nan 0.000 0.433 27 H N 0.246 119.124 119.070 -0.320 0.000 2.353 27 H HA -0.232 4.324 4.556 -0.000 0.000 0.300 27 H C 2.176 177.272 175.328 -0.387 0.000 1.090 27 H CA 2.115 57.958 56.048 -0.342 0.000 1.327 27 H CB 0.064 29.562 29.762 -0.440 0.000 1.383 27 H HN 0.286 nan 8.280 nan 0.000 0.508 28 E N -0.482 119.326 120.200 -0.653 0.000 2.118 28 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 28 E C 1.061 177.434 176.600 -0.379 0.000 0.992 28 E CA 1.459 57.507 56.400 -0.587 0.000 0.804 28 E CB 0.054 29.452 29.700 -0.504 0.000 0.741 28 E HN 0.598 nan 8.360 nan 0.000 0.458 29 D N -1.241 118.989 120.400 -0.285 0.000 2.347 29 D HA 0.043 4.683 4.640 -0.000 0.000 0.213 29 D C 1.014 177.215 176.300 -0.165 0.000 0.985 29 D CA 0.981 54.871 54.000 -0.184 0.000 0.879 29 D CB 0.464 41.186 40.800 -0.130 0.000 0.919 29 D HN 0.361 nan 8.370 nan 0.000 0.526 30 G N 1.158 109.831 108.800 -0.212 0.000 2.160 30 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 30 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 30 G C -0.065 174.800 174.900 -0.058 0.000 1.022 30 G CA -0.038 44.974 45.100 -0.146 0.000 0.741 30 G HN 0.356 nan 8.290 nan 0.000 0.508 31 E N -0.055 120.119 120.200 -0.042 0.000 2.221 31 E HA 0.719 5.068 4.350 -0.000 0.000 0.268 31 E C 0.300 176.951 176.600 0.085 0.000 0.933 31 E CA -0.164 56.246 56.400 0.017 0.000 0.809 31 E CB 1.716 31.420 29.700 0.007 0.000 1.190 31 E HN 0.428 nan 8.360 nan 0.000 0.406 32 T N -2.133 112.499 114.554 0.130 0.000 2.896 32 T HA 0.701 5.051 4.350 -0.000 0.000 0.297 32 T C -0.522 174.317 174.700 0.232 0.000 1.108 32 T CA -0.880 61.356 62.100 0.225 0.000 1.004 32 T CB 1.300 70.291 68.868 0.205 0.000 1.159 32 T HN 0.350 nan 8.240 nan 0.000 0.499 33 V N -2.319 117.800 119.914 0.341 0.000 3.078 33 V HA 1.009 5.128 4.120 -0.000 0.000 0.311 33 V C 0.355 176.657 176.094 0.347 0.000 1.138 33 V CA -0.102 62.362 62.300 0.274 0.000 1.007 33 V CB 0.782 32.741 31.823 0.226 0.000 1.045 33 V HN 2.280 nan 8.190 nan 0.000 0.432 34 G N 2.049 110.988 108.800 0.232 0.000 2.730 34 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 34 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 34 G C 0.608 175.625 174.900 0.195 0.000 1.343 34 G CA 0.420 45.696 45.100 0.294 0.000 0.826 34 G HN 2.422 nan 8.290 nan 0.000 0.582 35 S N -0.539 115.262 115.700 0.168 0.000 2.423 35 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 35 S C 1.437 176.059 174.600 0.036 0.000 1.014 35 S CA 1.607 59.862 58.200 0.092 0.000 0.965 35 S CB -0.038 63.213 63.200 0.085 0.000 0.785 35 S HN 0.662 nan 8.310 nan 0.000 0.495 36 N N 1.106 119.808 118.700 0.003 0.000 2.268 36 N HA 0.176 4.916 4.740 -0.000 0.000 0.204 36 N C -0.695 174.624 175.510 -0.317 0.000 1.124 36 N CA 0.364 53.288 53.050 -0.210 0.000 0.838 36 N CB 0.350 38.646 38.487 -0.319 0.000 0.994 36 N HN 0.303 nan 8.380 nan 0.000 0.489 37 S N 1.056 116.705 115.700 -0.085 0.000 3.527 37 S HA -0.208 4.262 4.470 -0.000 0.000 0.409 37 S C -0.632 174.043 174.600 0.126 0.000 0.900 37 S CA 0.432 58.659 58.200 0.046 0.000 1.320 37 S CB -1.608 61.611 63.200 0.033 0.000 0.915 37 S HN 0.325 nan 8.310 nan 0.000 0.575 38 Y N 1.682 122.230 120.300 0.414 0.000 2.320 38 Y HA 0.496 5.046 4.550 -0.000 0.000 0.324 38 Y C -1.558 174.714 175.900 0.621 0.000 1.190 38 Y CA -2.139 56.253 58.100 0.487 0.000 1.215 38 Y CB 0.675 39.340 38.460 0.342 0.000 1.221 38 Y HN 0.159 nan 8.280 nan 0.000 0.486 39 P HA 0.183 nan 4.420 nan 0.000 0.282 39 P C -1.300 176.269 177.300 0.448 0.000 1.249 39 P CA -0.135 63.348 63.100 0.638 0.000 0.806 39 P CB 1.318 33.321 31.700 0.504 0.000 0.984 40 H N -0.956 118.343 119.070 0.381 0.000 2.894 40 H HA 0.487 5.043 4.556 -0.000 0.000 0.368 40 H C -0.352 175.129 175.328 0.254 0.000 1.181 40 H CA -1.199 55.014 56.048 0.275 0.000 1.146 40 H CB 0.870 30.702 29.762 0.117 0.000 1.839 40 H HN 0.096 nan 8.280 nan 0.000 0.557 41 K N 0.999 121.607 120.400 0.346 0.000 2.489 41 K HA -0.030 4.290 4.320 -0.000 0.000 0.278 41 K C -1.124 175.538 176.600 0.103 0.000 1.000 41 K CA 0.144 56.442 56.287 0.018 0.000 1.012 41 K CB 0.290 32.757 32.500 -0.054 0.000 0.903 41 K HN 0.631 nan 8.250 nan 0.000 0.485 42 Y N 3.487 123.678 120.300 -0.181 0.000 2.356 42 Y HA 0.148 4.698 4.550 -0.000 0.000 0.334 42 Y C 0.540 176.364 175.900 -0.127 0.000 0.958 42 Y CA -0.643 57.379 58.100 -0.130 0.000 1.196 42 Y CB 0.490 38.846 38.460 -0.174 0.000 1.137 42 Y HN 0.531 nan 8.280 nan 0.000 0.485 43 N N 3.865 122.153 118.700 -0.686 0.000 2.515 43 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 43 N C -0.004 175.140 175.510 -0.610 0.000 1.109 43 N CA 0.705 53.375 53.050 -0.633 0.000 0.903 43 N CB -0.190 37.825 38.487 -0.787 0.000 0.969 43 N HN 0.754 nan 8.380 nan 0.000 0.450 44 N N -0.122 117.986 118.700 -0.986 0.000 2.780 44 N HA -0.205 4.535 4.740 -0.000 0.000 0.247 44 N C -0.160 175.175 175.510 -0.291 0.000 1.076 44 N CA 0.139 52.892 53.050 -0.495 0.000 0.688 44 N CB -1.618 36.891 38.487 0.037 0.000 0.957 44 N HN 0.183 nan 8.380 nan 0.000 0.551 45 Y N -0.061 120.074 120.300 -0.275 0.000 2.333 45 Y HA -0.043 4.507 4.550 -0.000 0.000 0.290 45 Y C 1.995 177.791 175.900 -0.173 0.000 1.144 45 Y CA 1.187 59.194 58.100 -0.155 0.000 1.228 45 Y CB -0.056 38.350 38.460 -0.090 0.000 0.985 45 Y HN 0.297 nan 8.280 nan 0.000 0.542 46 E N -0.668 119.464 120.200 -0.112 0.000 2.347 46 E HA 0.098 4.448 4.350 -0.000 0.000 0.196 46 E C 1.742 178.029 176.600 -0.521 0.000 1.008 46 E CA 0.762 56.934 56.400 -0.381 0.000 0.852 46 E CB -0.389 28.843 29.700 -0.781 0.000 0.783 46 E HN 0.373 nan 8.360 nan 0.000 0.505 47 G N 0.713 109.288 108.800 -0.375 0.000 2.272 47 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 47 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 47 G C -0.340 174.348 174.900 -0.354 0.000 1.067 47 G CA -0.193 44.741 45.100 -0.277 0.000 0.902 47 G HN 0.119 nan 8.290 nan 0.000 0.500 48 F N 0.460 120.197 119.950 -0.355 0.000 2.518 48 F HA 0.301 4.828 4.527 -0.000 0.000 0.359 48 F C 0.891 176.303 175.800 -0.648 0.000 1.118 48 F CA -0.703 56.930 58.000 -0.612 0.000 1.287 48 F CB 0.696 39.012 39.000 -1.141 0.000 1.132 48 F HN 0.034 nan 8.300 nan 0.000 0.587 49 D N 3.973 124.254 120.400 -0.198 0.000 2.631 49 D HA 0.110 4.750 4.640 -0.000 0.000 0.227 49 D C -0.232 176.049 176.300 -0.031 0.000 1.146 49 D CA -0.125 53.816 54.000 -0.098 0.000 1.009 49 D CB -0.597 40.193 40.800 -0.017 0.000 1.057 49 D HN 0.029 nan 8.370 nan 0.000 0.509 50 F N 0.543 120.521 119.950 0.047 0.000 2.563 50 F HA -0.023 4.503 4.527 -0.000 0.000 0.363 50 F C 2.014 177.849 175.800 0.058 0.000 1.123 50 F CA -0.185 57.811 58.000 -0.006 0.000 1.307 50 F CB 0.509 39.422 39.000 -0.146 0.000 1.115 50 F HN 0.022 nan 8.300 nan 0.000 0.592 51 S N 0.308 116.163 115.700 0.259 0.000 2.558 51 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 51 S C 0.276 174.970 174.600 0.157 0.000 0.975 51 S CA 0.076 58.375 58.200 0.164 0.000 0.912 51 S CB -0.210 63.057 63.200 0.111 0.000 0.776 51 S HN 0.414 nan 8.310 nan 0.000 0.526 52 V N 0.302 120.335 119.914 0.199 0.000 2.769 52 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 52 V C 0.079 176.338 176.094 0.275 0.000 1.058 52 V CA -1.241 61.166 62.300 0.179 0.000 0.952 52 V CB 1.626 33.523 31.823 0.124 0.000 1.019 52 V HN 0.204 nan 8.190 nan 0.000 0.445 53 S N 2.463 118.253 115.700 0.150 0.000 2.603 53 S HA 0.523 4.993 4.470 -0.000 0.000 0.268 53 S C 0.455 174.944 174.600 -0.186 0.000 1.317 53 S CA 0.041 58.276 58.200 0.058 0.000 1.012 53 S CB 0.930 64.138 63.200 0.014 0.000 0.926 53 S HN 1.780 nan 8.310 nan 0.000 0.539 54 S N 1.326 116.726 115.700 -0.501 0.000 2.634 54 S HA 0.480 4.950 4.470 -0.000 0.000 0.261 54 S C -2.387 171.959 174.600 -0.422 0.000 1.271 54 S CA -1.089 56.526 58.200 -0.975 0.000 0.985 54 S CB -0.790 61.903 63.200 -0.845 0.000 0.968 54 S HN 0.786 nan 8.310 nan 0.000 0.568 55 P HA 0.266 nan 4.420 nan 0.000 0.275 55 P C -1.345 175.529 177.300 -0.712 0.000 1.228 55 P CA -0.191 62.574 63.100 -0.557 0.000 0.786 55 P CB 0.116 31.588 31.700 -0.380 0.000 0.927 56 Y N 0.690 120.726 120.300 -0.441 0.000 2.457 56 Y HA 0.492 5.042 4.550 -0.000 0.000 0.333 56 Y C 0.139 175.540 175.900 -0.832 0.000 1.119 56 Y CA -0.238 57.591 58.100 -0.453 0.000 1.143 56 Y CB 1.212 39.581 38.460 -0.151 0.000 1.230 56 Y HN 0.291 nan 8.280 nan 0.000 0.469 57 Y N -0.344 119.736 120.300 -0.367 0.000 2.457 57 Y HA 0.377 4.927 4.550 -0.000 0.000 0.343 57 Y C -0.561 174.933 175.900 -0.677 0.000 0.994 57 Y CA -1.502 56.267 58.100 -0.552 0.000 1.031 57 Y CB 1.936 39.863 38.460 -0.890 0.000 1.246 57 Y HN 0.546 nan 8.280 nan 0.000 0.449 58 E N 2.931 122.966 120.200 -0.275 0.000 2.191 58 E HA 0.380 4.730 4.350 -0.000 0.000 0.274 58 E C -1.447 175.157 176.600 0.008 0.000 0.948 58 E CA -0.831 55.404 56.400 -0.275 0.000 0.802 58 E CB 2.576 32.087 29.700 -0.316 0.000 1.137 58 E HN 0.694 nan 8.360 nan 0.000 0.397 59 W N 3.918 125.087 121.300 -0.218 0.000 3.129 59 W HA 0.352 5.012 4.660 -0.000 0.000 0.333 59 W C -3.100 173.209 176.519 -0.350 0.000 1.141 59 W CA -2.502 54.751 57.345 -0.154 0.000 1.224 59 W CB 2.096 31.660 29.460 0.173 0.000 1.393 59 W HN 0.418 nan 8.180 nan 0.000 0.499 60 P HA 0.182 nan 4.420 nan 0.000 0.271 60 P C -0.633 176.210 177.300 -0.762 0.000 1.216 60 P CA 0.302 62.767 63.100 -1.059 0.000 0.776 60 P CB 1.180 31.957 31.700 -1.538 0.000 0.881 61 I N 3.546 123.838 120.570 -0.463 0.000 2.406 61 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 61 I C -1.139 174.849 176.117 -0.215 0.000 0.999 61 I CA -1.045 60.048 61.300 -0.345 0.000 1.124 61 I CB 0.759 38.449 38.000 -0.517 0.000 1.289 61 I HN 0.102 nan 8.210 nan 0.000 0.441 62 L N 6.709 127.894 121.223 -0.063 0.000 2.307 62 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 62 L C 1.507 178.516 176.870 0.231 0.000 1.051 62 L CA -0.438 54.444 54.840 0.070 0.000 0.804 62 L CB 1.810 43.909 42.059 0.067 0.000 1.197 62 L HN 0.765 nan 8.230 nan 0.000 0.431 63 S N -0.216 115.629 115.700 0.242 0.000 2.419 63 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 63 S C 1.795 176.459 174.600 0.106 0.000 1.016 63 S CA 1.061 59.371 58.200 0.182 0.000 0.974 63 S CB -0.342 62.887 63.200 0.048 0.000 0.786 63 S HN 0.815 nan 8.310 nan 0.000 0.492 64 S N 0.754 116.510 115.700 0.093 0.000 2.474 64 S HA 0.323 4.792 4.470 -0.000 0.000 0.235 64 S C 1.811 176.456 174.600 0.075 0.000 0.997 64 S CA 0.812 59.051 58.200 0.066 0.000 0.949 64 S CB -0.877 62.356 63.200 0.055 0.000 0.766 64 S HN 1.509 nan 8.310 nan 0.000 0.517 65 G N 0.687 109.551 108.800 0.107 0.000 2.194 65 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 65 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 65 G C -0.390 174.561 174.900 0.084 0.000 0.987 65 G CA 0.044 45.205 45.100 0.102 0.000 0.635 65 G HN 0.546 nan 8.290 nan 0.000 0.520 66 D N 0.322 120.769 120.400 0.078 0.000 2.339 66 D HA 0.473 5.113 4.640 -0.000 0.000 0.245 66 D C 0.732 177.088 176.300 0.093 0.000 1.115 66 D CA -0.168 53.875 54.000 0.072 0.000 0.917 66 D CB 1.759 42.594 40.800 0.058 0.000 1.192 66 D HN 0.124 nan 8.370 nan 0.000 0.428 67 V N 2.240 122.218 119.914 0.107 0.000 2.530 67 V HA -0.034 4.086 4.120 -0.000 0.000 0.282 67 V C 0.023 176.221 176.094 0.173 0.000 1.048 67 V CA -0.580 61.825 62.300 0.175 0.000 0.997 67 V CB 0.477 32.413 31.823 0.187 0.000 0.987 67 V HN 0.386 nan 8.190 nan 0.000 0.477 68 Y N 4.476 124.791 120.300 0.026 0.000 2.717 68 Y HA 0.130 4.680 4.550 -0.000 0.000 0.330 68 Y C 1.202 177.129 175.900 0.045 0.000 1.217 68 Y CA 0.611 58.623 58.100 -0.147 0.000 1.506 68 Y CB 0.901 38.952 38.460 -0.681 0.000 1.268 68 Y HN 0.706 nan 8.280 nan 0.000 0.561 69 S N 2.385 117.683 115.700 -0.668 0.000 3.021 69 S HA 0.440 4.910 4.470 -0.000 0.000 0.252 69 S C 0.764 175.058 174.600 -0.511 0.000 0.996 69 S CA -0.076 57.891 58.200 -0.388 0.000 1.084 69 S CB 0.077 63.194 63.200 -0.137 0.000 1.021 69 S HN 1.578 nan 8.310 nan 0.000 0.566 70 G N 0.092 108.236 108.800 -1.093 0.000 2.211 70 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.201 70 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.201 70 G C 0.665 175.438 174.900 -0.212 0.000 0.997 70 G CA -0.057 44.770 45.100 -0.454 0.000 0.652 70 G HN 1.018 nan 8.290 nan 0.000 0.500 71 G N 0.416 109.052 108.800 -0.273 0.000 2.735 71 G HA2 0.455 4.415 3.960 -0.000 0.000 0.192 71 G HA3 0.455 4.415 3.960 -0.000 0.000 0.192 71 G C 0.476 175.525 174.900 0.248 0.000 1.547 71 G CA 0.685 45.798 45.100 0.021 0.000 1.080 71 G HN 0.847 nan 8.290 nan 0.000 0.569 72 S N 2.111 117.930 115.700 0.198 0.000 2.488 72 S HA 0.249 4.719 4.470 -0.000 0.000 0.278 72 S C -0.933 173.795 174.600 0.213 0.000 1.259 72 S CA -0.682 57.629 58.200 0.183 0.000 1.061 72 S CB 1.699 64.960 63.200 0.102 0.000 0.910 72 S HN 0.457 nan 8.310 nan 0.000 0.491 73 P HA 0.091 nan 4.420 nan 0.000 0.225 73 P C 0.873 178.057 177.300 -0.193 0.000 1.156 73 P CA 0.751 63.672 63.100 -0.298 0.000 0.787 73 P CB -0.178 31.270 31.700 -0.420 0.000 0.802 74 G N 0.263 109.040 108.800 -0.038 0.000 2.693 74 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.226 74 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.226 74 G C 0.828 175.751 174.900 0.038 0.000 1.354 74 G CA -0.008 45.093 45.100 0.001 0.000 0.873 74 G HN 0.382 nan 8.290 nan 0.000 0.562 75 A N -0.933 121.933 122.820 0.077 0.000 2.147 75 A HA 0.415 4.735 4.320 -0.000 0.000 0.211 75 A C 0.750 178.414 177.584 0.133 0.000 1.160 75 A CA 1.606 53.741 52.037 0.163 0.000 0.781 75 A CB 0.039 19.127 19.000 0.146 0.000 0.842 75 A HN 0.657 nan 8.150 nan 0.000 0.475 76 D N 0.718 121.146 120.400 0.047 0.000 2.175 76 D HA 0.539 5.179 4.640 -0.000 0.000 0.248 76 D C -0.112 176.085 176.300 -0.173 0.000 1.047 76 D CA -0.009 53.981 54.000 -0.017 0.000 0.883 76 D CB 0.976 41.801 40.800 0.042 0.000 1.180 76 D HN 0.054 nan 8.370 nan 0.000 0.438 77 R N 0.354 120.719 120.500 -0.225 0.000 2.698 77 R HA 0.498 4.838 4.340 -0.000 0.000 0.275 77 R C -0.790 175.291 176.300 -0.365 0.000 1.001 77 R CA -0.980 54.919 56.100 -0.335 0.000 0.896 77 R CB 1.773 31.837 30.300 -0.393 0.000 1.218 77 R HN 0.338 nan 8.270 nan 0.000 0.462 78 V N -0.958 118.786 119.914 -0.282 0.000 2.547 78 V HA 0.713 4.833 4.120 -0.000 0.000 0.299 78 V C -0.061 175.887 176.094 -0.243 0.000 1.040 78 V CA -0.798 61.355 62.300 -0.245 0.000 0.913 78 V CB 1.932 33.700 31.823 -0.091 0.000 0.992 78 V HN 0.353 nan 8.190 nan 0.000 0.449 79 V N 6.172 125.859 119.914 -0.378 0.000 2.409 79 V HA 0.677 4.797 4.120 -0.000 0.000 0.291 79 V C -0.287 175.611 176.094 -0.326 0.000 1.020 79 V CA -0.277 61.716 62.300 -0.513 0.000 0.848 79 V CB 0.875 32.192 31.823 -0.842 0.000 0.990 79 V HN 0.979 nan 8.190 nan 0.000 0.430 80 F N 2.956 122.818 119.950 -0.147 0.000 2.611 80 F HA 0.882 5.408 4.527 -0.000 0.000 0.324 80 F C -0.234 175.632 175.800 0.110 0.000 1.061 80 F CA -1.125 56.837 58.000 -0.063 0.000 0.954 80 F CB 1.324 40.299 39.000 -0.042 0.000 1.301 80 F HN 0.483 nan 8.300 nan 0.000 0.482 81 N N -0.705 118.200 118.700 0.342 0.000 2.725 81 N HA 0.226 4.966 4.740 -0.000 0.000 0.312 81 N C 0.206 175.980 175.510 0.440 0.000 1.295 81 N CA -0.530 52.697 53.050 0.295 0.000 0.914 81 N CB 0.331 38.906 38.487 0.146 0.000 1.177 81 N HN 0.872 nan 8.380 nan 0.000 0.601 82 E N -1.054 119.350 120.200 0.340 0.000 2.338 82 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 82 E C 0.100 176.894 176.600 0.324 0.000 1.007 82 E CA 0.694 57.318 56.400 0.373 0.000 0.849 82 E CB -0.261 29.605 29.700 0.277 0.000 0.774 82 E HN 0.581 nan 8.360 nan 0.000 0.506 83 N N 0.542 119.350 118.700 0.180 0.000 2.268 83 N HA 0.035 4.775 4.740 -0.000 0.000 0.204 83 N C -0.408 175.034 175.510 -0.113 0.000 1.124 83 N CA -0.051 53.035 53.050 0.059 0.000 0.838 83 N CB 0.152 38.658 38.487 0.032 0.000 0.994 83 N HN 0.146 nan 8.380 nan 0.000 0.489 84 N N 1.039 119.627 118.700 -0.187 0.000 2.754 84 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 84 N C -1.190 174.164 175.510 -0.260 0.000 1.093 84 N CA 0.147 52.853 53.050 -0.572 0.000 0.699 84 N CB -0.474 37.244 38.487 -1.283 0.000 1.016 84 N HN 0.427 nan 8.380 nan 0.000 0.552 85 Q N 0.706 120.467 119.800 -0.066 0.000 2.245 85 Q HA 0.411 4.750 4.340 -0.000 0.000 0.256 85 Q C -0.345 175.652 176.000 -0.005 0.000 0.942 85 Q CA -0.824 54.955 55.803 -0.040 0.000 0.896 85 Q CB 1.983 30.719 28.738 -0.003 0.000 1.272 85 Q HN 0.273 nan 8.270 nan 0.000 0.442 86 L N 1.903 123.099 121.223 -0.044 0.000 2.361 86 L HA 0.219 4.559 4.340 -0.000 0.000 0.278 86 L C 0.366 177.154 176.870 -0.137 0.000 1.113 86 L CA 0.669 55.464 54.840 -0.075 0.000 0.849 86 L CB 0.692 42.698 42.059 -0.088 0.000 1.155 86 L HN 0.856 nan 8.230 nan 0.000 0.452 87 A N 3.731 126.375 122.820 -0.294 0.000 1.924 87 A HA 0.654 4.974 4.320 -0.000 0.000 0.211 87 A C 0.936 178.160 177.584 -0.600 0.000 1.198 87 A CA 0.875 52.553 52.037 -0.598 0.000 0.657 87 A CB -0.428 17.846 19.000 -1.211 0.000 0.852 87 A HN 0.977 nan 8.150 nan 0.000 0.454 88 G N -2.592 105.885 108.800 -0.538 0.000 2.322 88 G HA2 0.449 4.408 3.960 -0.000 0.000 0.295 88 G HA3 0.449 4.408 3.960 -0.000 0.000 0.295 88 G C -1.854 172.793 174.900 -0.422 0.000 1.369 88 G CA -0.008 44.886 45.100 -0.344 0.000 0.821 88 G HN 0.546 nan 8.290 nan 0.000 0.536 89 V N 1.236 120.917 119.914 -0.388 0.000 2.444 89 V HA 0.686 4.806 4.120 -0.000 0.000 0.294 89 V C 0.329 176.229 176.094 -0.323 0.000 1.022 89 V CA -0.532 61.511 62.300 -0.428 0.000 0.850 89 V CB 0.859 32.321 31.823 -0.601 0.000 0.992 89 V HN 0.906 nan 8.190 nan 0.000 0.426 90 I N 1.485 121.842 120.570 -0.355 0.000 3.067 90 I HA 0.976 5.145 4.170 -0.000 0.000 0.312 90 I C -0.438 175.641 176.117 -0.062 0.000 1.073 90 I CA -0.552 60.589 61.300 -0.265 0.000 1.016 90 I CB 2.663 40.383 38.000 -0.467 0.000 1.227 90 I HN 0.559 nan 8.210 nan 0.000 0.456 91 T N -0.680 113.965 114.554 0.152 0.000 2.889 91 T HA 0.376 4.726 4.350 -0.000 0.000 0.315 91 T C 0.022 174.835 174.700 0.189 0.000 1.291 91 T CA -0.396 61.817 62.100 0.189 0.000 1.028 91 T CB 1.284 70.229 68.868 0.129 0.000 1.235 91 T HN 0.734 nan 8.240 nan 0.000 0.491 92 H N 1.388 120.524 119.070 0.111 0.000 2.535 92 H HA 0.354 4.910 4.556 -0.000 0.000 0.273 92 H C 1.333 176.657 175.328 -0.006 0.000 0.983 92 H CA 0.795 56.791 56.048 -0.086 0.000 1.238 92 H CB -0.133 29.526 29.762 -0.172 0.000 1.412 92 H HN 0.688 nan 8.280 nan 0.000 0.562 93 A N 0.580 123.489 122.820 0.148 0.000 2.522 93 A HA 0.373 4.692 4.320 -0.000 0.000 0.256 93 A C 1.456 179.093 177.584 0.088 0.000 1.086 93 A CA 0.769 52.866 52.037 0.100 0.000 0.763 93 A CB -0.506 18.547 19.000 0.087 0.000 1.024 93 A HN 0.549 nan 8.150 nan 0.000 0.502 94 G N 0.819 109.659 108.800 0.067 0.000 2.159 94 G HA2 0.179 4.138 3.960 -0.000 0.000 0.256 94 G HA3 0.179 4.138 3.960 -0.000 0.000 0.256 94 G C 0.387 175.327 174.900 0.067 0.000 0.977 94 G CA 0.432 45.569 45.100 0.060 0.000 0.652 94 G HN 2.162 nan 8.290 nan 0.000 0.531 95 A N -0.181 122.684 122.820 0.075 0.000 2.337 95 A HA 0.933 5.253 4.320 -0.000 0.000 0.331 95 A C 0.598 178.210 177.584 0.046 0.000 1.137 95 A CA 0.677 52.760 52.037 0.077 0.000 0.807 95 A CB 1.212 20.277 19.000 0.109 0.000 1.250 95 A HN 1.803 nan 8.150 nan 0.000 0.468 96 S N 0.568 116.290 115.700 0.036 0.000 2.645 96 S HA 0.644 5.114 4.470 -0.000 0.000 0.266 96 S C 1.157 175.757 174.600 0.001 0.000 1.258 96 S CA 0.116 58.325 58.200 0.014 0.000 0.990 96 S CB 0.548 63.755 63.200 0.012 0.000 0.967 96 S HN 2.570 nan 8.310 nan 0.000 0.556 97 G N 1.937 110.726 108.800 -0.018 0.000 2.698 97 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.346 97 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.346 97 G C 0.385 175.241 174.900 -0.073 0.000 1.287 97 G CA 1.113 46.191 45.100 -0.036 0.000 0.990 97 G HN 1.013 nan 8.290 nan 0.000 0.545 98 N N 1.349 120.017 118.700 -0.054 0.000 2.328 98 N HA 0.186 4.926 4.740 -0.000 0.000 0.247 98 N C 0.259 175.778 175.510 0.014 0.000 1.165 98 N CA -0.033 52.958 53.050 -0.099 0.000 0.873 98 N CB -0.028 38.428 38.487 -0.053 0.000 1.125 98 N HN 0.440 nan 8.380 nan 0.000 0.513 99 N N -0.123 118.600 118.700 0.037 0.000 2.354 99 N HA 0.160 4.900 4.740 -0.000 0.000 0.246 99 N C -0.796 174.713 175.510 -0.000 0.000 1.285 99 N CA 0.519 53.622 53.050 0.088 0.000 0.925 99 N CB 0.485 39.030 38.487 0.097 0.000 1.174 99 N HN 0.016 nan 8.380 nan 0.000 0.478 100 F N -0.684 119.403 119.950 0.228 0.000 2.577 100 F HA 0.486 5.013 4.527 -0.000 0.000 0.318 100 F C 0.246 176.235 175.800 0.316 0.000 1.065 100 F CA -0.901 57.224 58.000 0.209 0.000 0.929 100 F CB 1.571 40.730 39.000 0.264 0.000 1.237 100 F HN 0.113 nan 8.300 nan 0.000 0.468 101 V N -2.062 118.140 119.914 0.480 0.000 2.962 101 V HA 0.953 5.072 4.120 -0.000 0.000 0.313 101 V C -0.440 175.790 176.094 0.227 0.000 1.099 101 V CA -1.068 61.469 62.300 0.395 0.000 0.971 101 V CB 0.720 32.679 31.823 0.226 0.000 1.028 101 V HN 0.886 nan 8.190 nan 0.000 0.430 102 E N 0.380 120.638 120.200 0.096 0.000 2.366 102 E HA 0.486 4.836 4.350 -0.000 0.000 0.266 102 E C -0.163 176.433 176.600 -0.007 0.000 1.051 102 E CA -0.181 56.132 56.400 -0.145 0.000 0.884 102 E CB 0.902 30.464 29.700 -0.231 0.000 1.006 102 E HN 1.086 nan 8.360 nan 0.000 0.417 103 c N 2.500 121.098 118.600 -0.003 0.000 2.452 103 c HA 0.716 5.286 4.570 -0.000 0.000 0.379 103 c C 1.246 175.412 174.090 0.127 0.000 1.275 103 c CA 0.014 56.399 56.329 0.093 0.000 2.056 103 c CB 0.078 42.673 42.510 0.141 0.000 2.506 103 c HN 0.928 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.613 114.554 0.099 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.131 62.100 0.052 0.000 1.349 104 T CB 0.000 68.886 68.868 0.030 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658