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 3b6g_1_C DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKKT 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.608 176.600 0.013 0.000 0.988 15 K CA 0.000 56.293 56.287 0.011 0.000 0.838 15 K CB 0.000 32.506 32.500 0.011 0.000 1.064 16 T N 0.156 114.719 114.554 0.016 0.000 2.922 16 T HA 0.350 4.699 4.350 -0.000 0.000 0.285 16 T C 1.006 175.721 174.700 0.025 0.000 1.005 16 T CA -0.742 61.370 62.100 0.019 0.000 1.061 16 T CB 1.539 70.418 68.868 0.019 0.000 1.007 16 T HN 0.650 nan 8.240 nan 0.000 0.502 17 R N 0.597 121.115 120.500 0.031 0.000 2.235 17 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 17 R C 2.467 178.793 176.300 0.043 0.000 1.059 17 R CA 0.767 56.891 56.100 0.040 0.000 0.997 17 R CB -0.266 30.066 30.300 0.054 0.000 0.884 17 R HN 0.673 nan 8.270 nan 0.000 0.462 18 S N 0.411 116.136 115.700 0.042 0.000 2.336 18 S HA -0.163 4.307 4.470 -0.000 0.000 0.214 18 S C 2.070 176.691 174.600 0.035 0.000 1.032 18 S CA 1.669 59.897 58.200 0.046 0.000 1.001 18 S CB -0.295 62.936 63.200 0.051 0.000 0.953 18 S HN 0.489 nan 8.310 nan 0.000 0.430 19 S N 2.646 118.363 115.700 0.029 0.000 2.368 19 S HA -0.283 4.187 4.470 -0.000 0.000 0.226 19 S C 1.812 176.424 174.600 0.020 0.000 1.044 19 S CA 1.729 59.942 58.200 0.022 0.000 1.062 19 S CB -0.730 62.481 63.200 0.019 0.000 0.931 19 S HN 0.392 nan 8.310 nan 0.000 0.440 20 R N 2.171 122.684 120.500 0.022 0.000 2.174 20 R HA -0.131 4.209 4.340 -0.000 0.000 0.253 20 R C 1.981 178.293 176.300 0.019 0.000 1.165 20 R CA 1.724 57.837 56.100 0.021 0.000 0.984 20 R CB -0.715 29.601 30.300 0.025 0.000 0.873 20 R HN 0.619 nan 8.270 nan 0.000 0.456 21 A N -2.705 120.128 122.820 0.021 0.000 2.324 21 A HA 0.420 4.740 4.320 -0.000 0.000 0.220 21 A C 1.437 179.025 177.584 0.007 0.000 1.209 21 A CA 0.497 52.543 52.037 0.016 0.000 0.918 21 A CB 0.472 19.485 19.000 0.022 0.000 0.959 21 A HN 0.495 nan 8.150 nan 0.000 0.507 22 G N -1.032 107.774 108.800 0.011 0.000 2.213 22 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 22 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 22 G C 0.279 175.186 174.900 0.011 0.000 0.992 22 G CA 0.228 45.332 45.100 0.007 0.000 0.632 22 G HN 0.372 nan 8.290 nan 0.000 0.511 23 L N -0.096 121.140 121.223 0.022 0.000 2.543 23 L HA 0.491 4.831 4.340 -0.000 0.000 0.231 23 L C 1.815 178.724 176.870 0.065 0.000 1.194 23 L CA -0.432 54.429 54.840 0.035 0.000 0.823 23 L CB 0.366 42.454 42.059 0.048 0.000 1.374 23 L HN 0.093 nan 8.230 nan 0.000 0.507 24 Q N -0.678 119.188 119.800 0.111 0.000 2.288 24 Q HA 0.229 4.569 4.340 -0.000 0.000 0.256 24 Q C -0.568 175.598 176.000 0.276 0.000 0.835 24 Q CA 0.076 55.975 55.803 0.160 0.000 0.958 24 Q CB 0.811 29.643 28.738 0.158 0.000 1.125 24 Q HN 0.292 nan 8.270 nan 0.000 0.513 25 F N 4.804 124.758 119.950 0.006 0.000 2.438 25 F HA 0.248 4.775 4.527 -0.000 0.000 0.356 25 F C -1.796 174.011 175.800 0.012 0.000 1.099 25 F CA -3.056 54.949 58.000 0.008 0.000 1.185 25 F CB 0.679 39.683 39.000 0.006 0.000 1.115 25 F HN -0.127 nan 8.300 nan 0.000 0.526 26 P HA -0.032 nan 4.420 nan 0.000 0.258 26 P C 0.760 178.087 177.300 0.045 0.000 1.214 26 P CA 0.383 63.486 63.100 0.004 0.000 0.872 26 P CB 0.350 32.014 31.700 -0.060 0.000 0.890 27 V N 3.377 123.332 119.914 0.068 0.000 2.759 27 V HA -0.105 4.015 4.120 -0.000 0.000 0.256 27 V C 2.499 178.653 176.094 0.100 0.000 1.080 27 V CA 2.349 64.698 62.300 0.081 0.000 1.101 27 V CB -1.187 30.682 31.823 0.076 0.000 0.698 27 V HN 0.574 nan 8.190 nan 0.000 0.477 28 G N -0.387 108.461 108.800 0.081 0.000 2.459 28 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.213 28 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.213 28 G C 1.704 176.658 174.900 0.090 0.000 1.155 28 G CA 0.378 45.531 45.100 0.089 0.000 0.811 28 G HN 0.392 nan 8.290 nan 0.000 0.534 29 R N -0.025 120.505 120.500 0.050 0.000 2.115 29 R HA 0.058 4.397 4.340 -0.000 0.000 0.226 29 R C 2.349 178.677 176.300 0.046 0.000 1.100 29 R CA 0.801 56.919 56.100 0.030 0.000 0.980 29 R CB -0.197 30.096 30.300 -0.012 0.000 0.875 29 R HN 0.228 nan 8.270 nan 0.000 0.445 30 V N 0.547 120.492 119.914 0.052 0.000 2.667 30 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 30 V C 2.215 178.356 176.094 0.078 0.000 1.065 30 V CA 1.505 63.834 62.300 0.048 0.000 1.083 30 V CB -0.555 31.293 31.823 0.042 0.000 0.692 30 V HN 0.446 nan 8.190 nan 0.000 0.468 31 H N 1.148 120.229 119.070 0.017 0.000 2.270 31 H HA -0.186 4.371 4.556 0.002 0.000 0.299 31 H C 2.490 177.833 175.328 0.025 0.000 1.077 31 H CA 2.487 58.548 56.048 0.021 0.000 1.294 31 H CB -0.121 29.654 29.762 0.021 0.000 1.371 31 H HN 0.364 nan 8.280 nan 0.000 0.491 32 R N 0.463 121.089 120.500 0.209 0.000 2.113 32 R HA -0.143 4.196 4.340 -0.000 0.000 0.244 32 R C 2.545 178.920 176.300 0.126 0.000 1.142 32 R CA 2.132 58.305 56.100 0.121 0.000 0.953 32 R CB -0.497 29.838 30.300 0.059 0.000 0.860 32 R HN 0.345 nan 8.270 nan 0.000 0.438 33 L N 0.563 121.850 121.223 0.107 0.000 2.456 33 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 33 L C 2.094 179.051 176.870 0.146 0.000 1.148 33 L CA 0.463 55.369 54.840 0.110 0.000 0.825 33 L CB -0.213 41.891 42.059 0.075 0.000 0.937 33 L HN 0.293 nan 8.230 nan 0.000 0.450 34 L N -0.794 120.495 121.223 0.110 0.000 2.509 34 L HA 0.001 4.341 4.340 -0.000 0.000 0.222 34 L C 2.496 179.480 176.870 0.189 0.000 1.123 34 L CA 0.480 55.379 54.840 0.098 0.000 0.856 34 L CB -0.064 41.983 42.059 -0.019 0.000 0.985 34 L HN 0.209 nan 8.230 nan 0.000 0.456 35 R N -0.439 120.169 120.500 0.181 0.000 2.072 35 R HA -0.020 4.320 4.340 -0.000 0.000 0.214 35 R C 2.046 178.419 176.300 0.122 0.000 1.168 35 R CA 0.353 56.542 56.100 0.149 0.000 1.020 35 R CB -0.197 30.180 30.300 0.129 0.000 0.914 35 R HN 0.020 nan 8.270 nan 0.000 0.449 36 K N 0.932 121.397 120.400 0.109 0.000 2.286 36 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 36 K C 1.808 178.448 176.600 0.068 0.000 1.045 36 K CA 1.616 57.949 56.287 0.076 0.000 0.935 36 K CB -0.189 32.352 32.500 0.067 0.000 0.737 36 K HN 0.286 nan 8.250 nan 0.000 0.460 37 G N 0.296 109.182 108.800 0.143 0.000 2.464 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 37 G C -0.168 174.594 174.900 -0.230 0.000 1.138 37 G CA 0.386 45.492 45.100 0.011 0.000 0.793 37 G HN 0.517 nan 8.290 nan 0.000 0.539 38 N N -1.253 117.435 118.700 -0.020 0.000 2.708 38 N HA -0.193 4.546 4.740 -0.000 0.000 0.255 38 N C 0.208 175.647 175.510 -0.118 0.000 1.046 38 N CA 0.571 53.596 53.050 -0.040 0.000 0.715 38 N CB -1.630 36.819 38.487 -0.065 0.000 0.895 38 N HN 0.495 nan 8.380 nan 0.000 0.545 39 Y N -0.869 119.439 120.300 0.013 0.000 2.314 39 Y HA 0.318 4.868 4.550 -0.001 0.000 0.294 39 Y C 1.628 177.532 175.900 0.006 0.000 1.119 39 Y CA 1.225 59.330 58.100 0.009 0.000 1.179 39 Y CB 0.328 38.794 38.460 0.010 0.000 1.025 39 Y HN 0.472 nan 8.280 nan 0.000 0.541 40 A N -1.172 121.746 122.820 0.163 0.000 2.533 40 A HA 0.524 4.844 4.320 -0.000 0.000 0.293 40 A C 0.392 178.018 177.584 0.069 0.000 1.228 40 A CA -0.454 51.633 52.037 0.085 0.000 0.689 40 A CB 0.753 19.796 19.000 0.071 0.000 1.303 40 A HN -0.006 nan 8.150 nan 0.000 0.444 41 E N 0.006 120.234 120.200 0.047 0.000 2.014 41 E HA 0.080 4.430 4.350 -0.000 0.000 0.190 41 E C 0.472 177.102 176.600 0.050 0.000 0.980 41 E CA 1.127 57.552 56.400 0.041 0.000 0.807 41 E CB 0.013 29.730 29.700 0.027 0.000 0.770 41 E HN 0.504 nan 8.360 nan 0.000 0.451 42 R N -0.143 120.384 120.500 0.044 0.000 2.368 42 R HA 0.427 4.767 4.340 -0.000 0.000 0.302 42 R C -1.114 175.216 176.300 0.050 0.000 1.002 42 R CA -0.606 55.523 56.100 0.048 0.000 0.929 42 R CB 1.960 32.281 30.300 0.036 0.000 1.073 42 R HN -0.020 nan 8.270 nan 0.000 0.464 43 V N 2.771 122.729 119.914 0.073 0.000 2.481 43 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 43 V C 1.070 177.183 176.094 0.032 0.000 1.042 43 V CA -0.422 61.906 62.300 0.047 0.000 0.928 43 V CB 1.537 33.418 31.823 0.096 0.000 0.986 43 V HN 0.975 nan 8.190 nan 0.000 0.462 44 G N 2.554 111.338 108.800 -0.026 0.000 2.525 44 G HA2 0.443 4.403 3.960 -0.000 0.000 0.276 44 G HA3 0.443 4.403 3.960 -0.000 0.000 0.276 44 G C 0.851 175.742 174.900 -0.015 0.000 1.388 44 G CA 0.272 45.361 45.100 -0.019 0.000 1.050 44 G HN 0.948 nan 8.290 nan 0.000 0.520 45 A N -1.672 121.148 122.820 0.001 0.000 2.013 45 A HA 0.397 4.717 4.320 -0.000 0.000 0.204 45 A C 2.364 179.952 177.584 0.007 0.000 1.262 45 A CA 1.453 53.507 52.037 0.028 0.000 0.800 45 A CB -0.480 18.547 19.000 0.044 0.000 0.909 45 A HN 0.921 nan 8.150 nan 0.000 0.472 46 G N 0.115 108.915 108.800 0.000 0.000 2.408 46 G HA2 0.091 4.051 3.960 -0.000 0.000 0.217 46 G HA3 0.091 4.051 3.960 -0.000 0.000 0.217 46 G C 1.714 176.626 174.900 0.020 0.000 1.150 46 G CA 1.422 46.536 45.100 0.024 0.000 0.776 46 G HN 0.739 nan 8.290 nan 0.000 0.542 47 A N 2.134 124.925 122.820 -0.048 0.000 1.883 47 A HA -0.176 4.144 4.320 -0.000 0.000 0.222 47 A C 0.986 178.538 177.584 -0.054 0.000 1.339 47 A CA 2.675 54.668 52.037 -0.074 0.000 0.692 47 A CB -1.578 17.343 19.000 -0.131 0.000 0.845 47 A HN 0.436 nan 8.150 nan 0.000 0.467 48 P HA -0.018 nan 4.420 nan 0.000 0.225 48 P C 1.529 178.827 177.300 -0.003 0.000 1.156 48 P CA 1.448 64.472 63.100 -0.125 0.000 0.787 48 P CB -0.214 31.313 31.700 -0.290 0.000 0.802 49 V N -0.347 119.582 119.914 0.024 0.000 2.229 49 V HA -0.248 3.872 4.120 -0.000 0.000 0.243 49 V C 2.587 178.723 176.094 0.070 0.000 1.042 49 V CA 1.690 64.023 62.300 0.054 0.000 1.000 49 V CB -1.886 29.971 31.823 0.058 0.000 0.637 49 V HN -0.054 nan 8.190 nan 0.000 0.446 50 Y N 0.052 120.336 120.300 -0.028 0.000 2.228 50 Y HA -0.300 4.249 4.550 -0.001 0.000 0.285 50 Y C 2.207 178.093 175.900 -0.023 0.000 1.178 50 Y CA 1.789 59.871 58.100 -0.030 0.000 1.202 50 Y CB -0.078 38.358 38.460 -0.039 0.000 0.974 50 Y HN 0.187 nan 8.280 nan 0.000 0.527 51 L N 0.102 121.412 121.223 0.146 0.000 1.971 51 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 51 L C 2.527 179.434 176.870 0.060 0.000 1.083 51 L CA 2.074 56.969 54.840 0.092 0.000 0.753 51 L CB -1.512 40.581 42.059 0.055 0.000 0.893 51 L HN 0.150 nan 8.230 nan 0.000 0.436 52 A N -0.775 122.099 122.820 0.089 0.000 2.266 52 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 52 A C 2.229 179.854 177.584 0.069 0.000 1.178 52 A CA 1.822 53.957 52.037 0.163 0.000 0.678 52 A CB -1.061 18.043 19.000 0.173 0.000 0.789 52 A HN 0.617 nan 8.150 nan 0.000 0.486 53 A N -0.680 122.121 122.820 -0.032 0.000 1.861 53 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 53 A C 2.156 179.671 177.584 -0.114 0.000 1.199 53 A CA 1.288 53.253 52.037 -0.120 0.000 0.613 53 A CB -0.833 18.027 19.000 -0.234 0.000 0.846 53 A HN 0.451 nan 8.150 nan 0.000 0.446 54 V N 0.884 120.743 119.914 -0.093 0.000 2.220 54 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 54 V C 2.535 178.636 176.094 0.011 0.000 1.049 54 V CA 1.999 64.292 62.300 -0.011 0.000 1.003 54 V CB -1.345 30.491 31.823 0.022 0.000 0.634 54 V HN 0.538 nan 8.190 nan 0.000 0.444 55 L N 0.144 121.377 121.223 0.017 0.000 2.034 55 L HA -0.327 4.012 4.340 -0.000 0.000 0.217 55 L C 2.743 179.436 176.870 -0.295 0.000 1.077 55 L CA 2.743 57.604 54.840 0.035 0.000 0.769 55 L CB -0.845 41.393 42.059 0.298 0.000 0.890 55 L HN 0.614 nan 8.230 nan 0.000 0.435 56 E N -0.125 119.671 120.200 -0.673 0.000 2.031 56 E HA -0.312 4.038 4.350 -0.000 0.000 0.193 56 E C 2.289 178.605 176.600 -0.472 0.000 0.994 56 E CA 1.599 57.317 56.400 -1.137 0.000 0.800 56 E CB -0.541 28.655 29.700 -0.840 0.000 0.752 56 E HN 0.391 nan 8.360 nan 0.000 0.447 57 Y N 1.444 121.542 120.300 -0.338 0.000 2.040 57 Y HA -0.315 4.234 4.550 -0.001 0.000 0.275 57 Y C 1.928 177.725 175.900 -0.171 0.000 1.171 57 Y CA 2.345 60.317 58.100 -0.213 0.000 1.123 57 Y CB -0.644 37.718 38.460 -0.164 0.000 0.963 57 Y HN 0.105 nan 8.280 nan 0.000 0.493 58 L N -0.540 120.479 121.223 -0.341 0.000 1.956 58 L HA -0.329 4.011 4.340 -0.000 0.000 0.216 58 L C 2.414 179.113 176.870 -0.285 0.000 1.073 58 L CA 2.367 56.991 54.840 -0.359 0.000 0.762 58 L CB -1.443 40.538 42.059 -0.130 0.000 0.889 58 L HN 0.251 nan 8.230 nan 0.000 0.433 59 T N 0.007 114.432 114.554 -0.214 0.000 2.684 59 T HA -0.346 4.004 4.350 -0.000 0.000 0.267 59 T C 1.913 176.511 174.700 -0.169 0.000 1.032 59 T CA 1.732 63.745 62.100 -0.145 0.000 1.155 59 T CB -0.585 68.189 68.868 -0.155 0.000 0.857 59 T HN 0.509 nan 8.240 nan 0.000 0.457 60 A N 1.199 123.874 122.820 -0.243 0.000 1.872 60 A HA -0.053 4.266 4.320 -0.000 0.000 0.214 60 A C 2.291 179.749 177.584 -0.209 0.000 1.187 60 A CA 1.744 53.665 52.037 -0.195 0.000 0.614 60 A CB -0.663 18.233 19.000 -0.173 0.000 0.826 60 A HN 0.399 nan 8.150 nan 0.000 0.442 61 E N 0.126 120.116 120.200 -0.350 0.000 2.065 61 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 61 E C 1.545 178.031 176.600 -0.192 0.000 1.016 61 E CA 1.378 57.577 56.400 -0.336 0.000 0.818 61 E CB -0.332 29.048 29.700 -0.534 0.000 0.749 61 E HN 0.585 nan 8.360 nan 0.000 0.453 62 I N 0.206 120.676 120.570 -0.167 0.000 3.620 62 I HA -0.033 4.137 4.170 -0.000 0.000 0.305 62 I C 0.293 176.371 176.117 -0.065 0.000 1.243 62 I CA 0.451 61.692 61.300 -0.097 0.000 1.196 62 I CB -0.018 37.936 38.000 -0.076 0.000 1.004 62 I HN 0.128 nan 8.210 nan 0.000 0.487 63 L N -0.783 120.396 121.223 -0.073 0.000 2.953 63 L HA 0.165 4.505 4.340 -0.000 0.000 0.258 63 L C 1.948 178.784 176.870 -0.057 0.000 1.100 63 L CA -0.014 54.794 54.840 -0.053 0.000 0.971 63 L CB -0.239 41.794 42.059 -0.044 0.000 1.474 63 L HN 0.022 nan 8.230 nan 0.000 0.540 64 E N 1.401 121.562 120.200 -0.065 0.000 2.268 64 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 64 E C 1.761 178.330 176.600 -0.052 0.000 0.995 64 E CA 1.395 57.761 56.400 -0.056 0.000 0.836 64 E CB 0.036 29.701 29.700 -0.059 0.000 0.763 64 E HN 0.418 nan 8.360 nan 0.000 0.491 65 L N -0.349 120.842 121.223 -0.053 0.000 2.115 65 L HA 0.205 4.545 4.340 -0.000 0.000 0.200 65 L C 2.234 179.082 176.870 -0.036 0.000 1.094 65 L CA 0.972 55.788 54.840 -0.040 0.000 0.769 65 L CB -0.667 41.370 42.059 -0.038 0.000 0.931 65 L HN 0.101 nan 8.230 nan 0.000 0.455 66 A N -0.058 122.745 122.820 -0.028 0.000 2.277 66 A HA 0.036 4.356 4.320 -0.000 0.000 0.208 66 A C 1.996 179.528 177.584 -0.088 0.000 1.202 66 A CA 1.232 53.259 52.037 -0.017 0.000 0.762 66 A CB -1.126 17.890 19.000 0.026 0.000 0.770 66 A HN 0.507 nan 8.150 nan 0.000 0.487 67 G N -0.022 108.724 108.800 -0.091 0.000 2.556 67 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.209 67 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.209 67 G C 1.231 176.049 174.900 -0.137 0.000 1.159 67 G CA 0.571 45.598 45.100 -0.120 0.000 0.828 67 G HN 0.534 nan 8.290 nan 0.000 0.553 68 N N 2.093 120.739 118.700 -0.090 0.000 2.084 68 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 68 N C 2.446 177.911 175.510 -0.075 0.000 1.030 68 N CA 1.371 54.379 53.050 -0.071 0.000 0.849 68 N CB -0.903 37.557 38.487 -0.044 0.000 1.012 68 N HN 0.283 nan 8.380 nan 0.000 0.423 69 A N 1.285 124.066 122.820 -0.064 0.000 1.923 69 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 69 A C 2.375 179.906 177.584 -0.088 0.000 1.258 69 A CA 2.984 55.005 52.037 -0.026 0.000 0.670 69 A CB -1.317 17.703 19.000 0.032 0.000 0.834 69 A HN 0.406 nan 8.150 nan 0.000 0.470 70 A N -1.178 121.434 122.820 -0.345 0.000 1.969 70 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 70 A C 2.252 179.735 177.584 -0.168 0.000 1.169 70 A CA 1.659 53.375 52.037 -0.535 0.000 0.635 70 A CB -0.470 18.035 19.000 -0.825 0.000 0.810 70 A HN 0.591 nan 8.150 nan 0.000 0.445 71 R N -0.129 120.302 120.500 -0.115 0.000 2.115 71 R HA -0.126 4.214 4.340 -0.000 0.000 0.226 71 R C 0.867 177.153 176.300 -0.024 0.000 1.100 71 R CA 1.597 57.663 56.100 -0.056 0.000 0.980 71 R CB -0.413 29.858 30.300 -0.049 0.000 0.875 71 R HN 0.378 nan 8.270 nan 0.000 0.445 72 D N 0.921 121.310 120.400 -0.018 0.000 2.182 72 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 72 D C 0.341 176.653 176.300 0.020 0.000 0.986 72 D CA 1.094 55.096 54.000 0.004 0.000 0.847 72 D CB -0.166 40.640 40.800 0.009 0.000 0.942 72 D HN 0.230 nan 8.370 nan 0.000 0.467 73 N N 0.063 118.786 118.700 0.040 0.000 2.389 73 N HA 0.117 4.856 4.740 -0.000 0.000 0.260 73 N C -0.002 175.537 175.510 0.049 0.000 1.191 73 N CA -0.136 52.946 53.050 0.053 0.000 0.885 73 N CB 0.770 39.306 38.487 0.081 0.000 1.162 73 N HN 0.011 nan 8.380 nan 0.000 0.512 74 K N -1.040 119.375 120.400 0.026 0.000 3.445 74 K HA -0.239 4.081 4.320 -0.000 0.000 0.316 74 K C 0.123 176.737 176.600 0.024 0.000 1.278 74 K CA 1.203 57.500 56.287 0.017 0.000 0.976 74 K CB -0.505 32.005 32.500 0.015 0.000 1.238 74 K HN 0.155 nan 8.250 nan 0.000 0.430 75 K N 0.102 120.531 120.400 0.050 0.000 2.149 75 K HA 0.195 4.515 4.320 -0.000 0.000 0.245 75 K C 1.304 177.904 176.600 0.000 0.000 1.024 75 K CA 0.820 57.144 56.287 0.062 0.000 0.899 75 K CB 0.837 33.445 32.500 0.181 0.000 1.038 75 K HN 0.316 nan 8.250 nan 0.000 0.496 76 T N -2.616 111.940 114.554 0.004 0.000 3.253 76 T HA 0.148 4.498 4.350 -0.000 0.000 0.299 76 T C 0.272 174.961 174.700 -0.018 0.000 0.927 76 T CA -0.513 61.572 62.100 -0.025 0.000 0.926 76 T CB 0.224 69.085 68.868 -0.010 0.000 1.183 76 T HN 0.533 nan 8.240 nan 0.000 0.557 77 R N 1.617 122.127 120.500 0.016 0.000 2.476 77 R HA 0.623 4.963 4.340 -0.000 0.000 0.305 77 R C -0.908 175.444 176.300 0.087 0.000 0.965 77 R CA -0.880 55.241 56.100 0.035 0.000 0.867 77 R CB 0.980 31.309 30.300 0.049 0.000 1.176 77 R HN 0.250 nan 8.270 nan 0.000 0.447 78 I N 5.553 126.152 120.570 0.048 0.000 2.752 78 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 78 I C 0.394 176.664 176.117 0.255 0.000 1.188 78 I CA 0.137 61.527 61.300 0.151 0.000 1.427 78 I CB 0.266 38.298 38.000 0.054 0.000 1.365 78 I HN 0.583 nan 8.210 nan 0.000 0.585 79 I N 3.273 124.079 120.570 0.394 0.000 3.343 79 I HA 0.533 4.703 4.170 -0.000 0.000 0.315 79 I C -2.427 173.704 176.117 0.022 0.000 1.153 79 I CA -2.062 59.291 61.300 0.087 0.000 0.952 79 I CB 0.286 38.253 38.000 -0.055 0.000 1.287 79 I HN 0.163 nan 8.210 nan 0.000 0.472 80 P HA -0.116 nan 4.420 nan 0.000 0.215 80 P C 1.533 178.813 177.300 -0.034 0.000 1.157 80 P CA 1.417 64.508 63.100 -0.015 0.000 0.863 80 P CB -0.002 31.685 31.700 -0.021 0.000 0.787 81 R N 0.031 120.468 120.500 -0.105 0.000 2.113 81 R HA -0.225 4.114 4.340 -0.000 0.000 0.244 81 R C 2.118 178.368 176.300 -0.082 0.000 1.142 81 R CA 2.043 58.070 56.100 -0.120 0.000 0.953 81 R CB -1.849 28.339 30.300 -0.187 0.000 0.860 81 R HN 0.321 nan 8.270 nan 0.000 0.438 82 H N -0.346 118.721 119.070 -0.004 0.000 2.357 82 H HA -0.144 4.411 4.556 -0.000 0.000 0.296 82 H C 2.023 177.346 175.328 -0.008 0.000 1.108 82 H CA 1.774 57.818 56.048 -0.006 0.000 1.273 82 H CB -0.168 29.590 29.762 -0.006 0.000 1.367 82 H HN 0.142 nan 8.280 nan 0.000 0.498 83 L N 0.119 121.412 121.223 0.116 0.000 2.083 83 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 83 L C 2.655 179.544 176.870 0.032 0.000 1.083 83 L CA 1.244 56.120 54.840 0.059 0.000 0.752 83 L CB -0.257 41.827 42.059 0.042 0.000 0.899 83 L HN 0.294 nan 8.230 nan 0.000 0.433 84 Q N 0.217 120.030 119.800 0.021 0.000 2.170 84 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 84 Q C 2.035 178.044 176.000 0.015 0.000 0.976 84 Q CA 1.586 57.395 55.803 0.011 0.000 0.858 84 Q CB -0.099 28.638 28.738 -0.001 0.000 0.907 84 Q HN 0.481 nan 8.270 nan 0.000 0.433 85 L N -0.518 120.721 121.223 0.028 0.000 1.993 85 L HA -0.037 4.302 4.340 -0.000 0.000 0.206 85 L C 2.368 179.250 176.870 0.021 0.000 1.074 85 L CA 0.702 55.558 54.840 0.027 0.000 0.746 85 L CB -1.326 40.760 42.059 0.045 0.000 0.896 85 L HN 0.309 nan 8.230 nan 0.000 0.435 86 A N 0.878 123.714 122.820 0.026 0.000 2.127 86 A HA -0.315 4.005 4.320 -0.000 0.000 0.225 86 A C 2.276 179.860 177.584 0.001 0.000 1.543 86 A CA 3.086 55.128 52.037 0.009 0.000 0.873 86 A CB -1.439 17.566 19.000 0.009 0.000 0.808 86 A HN 0.172 nan 8.150 nan 0.000 0.510 87 V N 0.018 119.932 119.914 0.001 0.000 2.250 87 V HA -0.349 3.771 4.120 -0.000 0.000 0.253 87 V C 2.764 178.857 176.094 -0.001 0.000 1.065 87 V CA 2.613 64.911 62.300 -0.003 0.000 1.039 87 V CB -0.982 30.841 31.823 -0.000 0.000 0.647 87 V HN 0.550 nan 8.190 nan 0.000 0.446 88 R N -0.175 120.326 120.500 0.003 0.000 2.153 88 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 88 R C 1.663 177.964 176.300 0.003 0.000 1.072 88 R CA 0.528 56.630 56.100 0.003 0.000 0.990 88 R CB -0.951 29.352 30.300 0.004 0.000 0.889 88 R HN 0.503 nan 8.270 nan 0.000 0.452 89 N N 1.560 120.262 118.700 0.003 0.000 2.421 89 N HA -0.055 4.685 4.740 -0.000 0.000 0.201 89 N C -0.680 174.830 175.510 -0.000 0.000 1.198 89 N CA 0.352 53.403 53.050 0.002 0.000 0.838 89 N CB 0.227 38.717 38.487 0.004 0.000 1.011 89 N HN 0.218 nan 8.380 nan 0.000 0.463 90 D N 0.087 120.486 120.400 -0.002 0.000 2.575 90 D HA 0.049 4.689 4.640 -0.000 0.000 0.250 90 D C 0.614 176.913 176.300 -0.002 0.000 1.279 90 D CA -0.264 53.733 54.000 -0.004 0.000 0.925 90 D CB 1.602 42.396 40.800 -0.010 0.000 1.261 90 D HN -0.087 nan 8.370 nan 0.000 0.567 91 E N 2.585 122.786 120.200 0.001 0.000 2.082 91 E HA -0.284 4.066 4.350 -0.000 0.000 0.215 91 E C 1.185 177.788 176.600 0.005 0.000 1.048 91 E CA 2.193 58.595 56.400 0.004 0.000 0.869 91 E CB 0.345 30.048 29.700 0.005 0.000 0.773 91 E HN 0.584 nan 8.360 nan 0.000 0.466 92 E N -0.353 119.851 120.200 0.006 0.000 2.016 92 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 92 E C 2.276 178.880 176.600 0.006 0.000 0.985 92 E CA 0.898 57.304 56.400 0.010 0.000 0.802 92 E CB -0.139 29.572 29.700 0.017 0.000 0.762 92 E HN 0.170 nan 8.360 nan 0.000 0.448 93 L N 1.467 122.689 121.223 -0.002 0.000 2.103 93 L HA -0.326 4.014 4.340 -0.000 0.000 0.215 93 L C 2.285 179.155 176.870 -0.001 0.000 1.080 93 L CA 1.432 56.268 54.840 -0.007 0.000 0.764 93 L CB -0.506 41.541 42.059 -0.019 0.000 0.890 93 L HN 0.205 nan 8.230 nan 0.000 0.435 94 N N 0.054 118.754 118.700 0.001 0.000 2.120 94 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 94 N C 1.785 177.298 175.510 0.006 0.000 1.024 94 N CA 1.470 54.521 53.050 0.003 0.000 0.852 94 N CB -0.062 38.427 38.487 0.003 0.000 1.003 94 N HN 0.191 nan 8.380 nan 0.000 0.424 95 K N -0.450 119.954 120.400 0.007 0.000 2.296 95 K HA -0.030 4.290 4.320 -0.000 0.000 0.200 95 K C 1.576 178.183 176.600 0.012 0.000 1.048 95 K CA 0.326 56.619 56.287 0.009 0.000 0.966 95 K CB -0.056 32.450 32.500 0.010 0.000 0.754 95 K HN 0.190 nan 8.250 nan 0.000 0.466 96 L N 0.805 122.035 121.223 0.011 0.000 2.240 96 L HA 0.024 4.363 4.340 -0.000 0.000 0.211 96 L C 0.625 177.503 176.870 0.012 0.000 1.106 96 L CA 1.518 56.366 54.840 0.014 0.000 0.793 96 L CB 0.184 42.251 42.059 0.013 0.000 0.927 96 L HN 0.047 nan 8.230 nan 0.000 0.446 97 L N -0.310 120.919 121.223 0.009 0.000 2.960 97 L HA 0.390 4.730 4.340 -0.000 0.000 0.274 97 L C 1.378 178.253 176.870 0.008 0.000 1.327 97 L CA 0.128 54.974 54.840 0.009 0.000 0.860 97 L CB 0.264 42.327 42.059 0.007 0.000 1.239 97 L HN 0.131 nan 8.230 nan 0.000 0.551 98 G N 0.020 108.825 108.800 0.009 0.000 2.623 98 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.214 98 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.214 98 G C 1.293 176.198 174.900 0.009 0.000 1.138 98 G CA 0.081 45.186 45.100 0.008 0.000 0.794 98 G HN 0.216 nan 8.290 nan 0.000 0.535 99 R N 0.122 120.628 120.500 0.010 0.000 2.577 99 R HA 0.336 4.676 4.340 -0.000 0.000 0.344 99 R C -0.224 176.083 176.300 0.011 0.000 1.037 99 R CA -0.191 55.915 56.100 0.010 0.000 1.102 99 R CB 0.144 30.451 30.300 0.012 0.000 1.313 99 R HN 0.216 nan 8.270 nan 0.000 0.561 100 V N 0.499 120.419 119.914 0.010 0.000 3.096 100 V HA 0.517 4.637 4.120 -0.000 0.000 0.319 100 V C 0.284 176.383 176.094 0.008 0.000 1.082 100 V CA -0.381 61.925 62.300 0.010 0.000 1.022 100 V CB 2.140 33.969 31.823 0.011 0.000 1.103 100 V HN 0.051 nan 8.190 nan 0.000 0.455 101 T N 2.794 117.352 114.554 0.007 0.000 3.170 101 T HA 0.412 4.761 4.350 -0.000 0.000 0.315 101 T C -0.821 173.882 174.700 0.004 0.000 0.967 101 T CA -0.163 61.940 62.100 0.005 0.000 1.024 101 T CB 0.755 69.626 68.868 0.005 0.000 1.018 101 T HN 0.268 nan 8.240 nan 0.000 0.449 102 I N 3.536 124.108 120.570 0.002 0.000 2.363 102 I HA 0.368 4.537 4.170 -0.000 0.000 0.292 102 I C 0.939 177.054 176.117 -0.003 0.000 1.075 102 I CA -0.706 60.595 61.300 0.001 0.000 1.333 102 I CB 0.473 38.474 38.000 0.002 0.000 1.415 102 I HN 0.758 nan 8.210 nan 0.000 0.502 103 A N 7.363 130.182 122.820 -0.001 0.000 2.770 103 A HA 0.232 4.552 4.320 -0.000 0.000 0.292 103 A C 0.615 178.194 177.584 -0.009 0.000 1.604 103 A CA 0.125 52.160 52.037 -0.004 0.000 1.271 103 A CB -0.605 18.395 19.000 -0.001 0.000 1.075 103 A HN 0.752 nan 8.150 nan 0.000 0.573 104 Q N 0.061 119.854 119.800 -0.013 0.000 2.408 104 Q HA -0.140 4.200 4.340 -0.000 0.000 0.281 104 Q C 0.450 176.434 176.000 -0.028 0.000 1.162 104 Q CA 0.811 56.602 55.803 -0.020 0.000 0.834 104 Q CB -1.829 26.896 28.738 -0.022 0.000 1.181 104 Q HN 1.189 nan 8.270 nan 0.000 0.467 105 G N -0.244 108.543 108.800 -0.022 0.000 4.433 105 G HA2 0.481 4.441 3.960 -0.000 0.000 0.304 105 G HA3 0.481 4.441 3.960 -0.000 0.000 0.304 105 G C 1.016 175.904 174.900 -0.021 0.000 1.254 105 G CA 0.849 45.934 45.100 -0.026 0.000 0.999 105 G HN 0.556 nan 8.290 nan 0.000 0.576 106 G N 0.306 109.092 108.800 -0.023 0.000 2.606 106 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.497 106 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.497 106 G C 0.316 175.210 174.900 -0.011 0.000 1.309 106 G CA 1.590 46.679 45.100 -0.018 0.000 0.936 106 G HN 1.616 nan 8.290 nan 0.000 0.550 107 V N -3.563 116.345 119.914 -0.009 0.000 2.950 107 V HA 0.538 4.657 4.120 -0.000 0.000 0.295 107 V C 0.323 176.415 176.094 -0.003 0.000 1.297 107 V CA -1.245 61.052 62.300 -0.005 0.000 0.962 107 V CB 1.557 33.378 31.823 -0.004 0.000 1.081 107 V HN 0.900 nan 8.190 nan 0.000 0.432 108 L N 3.772 124.995 121.223 -0.001 0.000 2.667 108 L HA 0.126 4.465 4.340 -0.000 0.000 0.278 108 L C -1.802 175.068 176.870 0.001 0.000 1.217 108 L CA -0.482 54.359 54.840 0.001 0.000 0.935 108 L CB 0.317 42.378 42.059 0.002 0.000 1.193 108 L HN 0.544 nan 8.230 nan 0.000 0.493 109 P HA 0.060 nan 4.420 nan 0.000 0.264 109 P C -0.820 176.480 177.300 0.001 0.000 1.183 109 P CA 0.232 63.333 63.100 0.001 0.000 0.763 109 P CB 0.450 32.151 31.700 0.002 0.000 0.807 110 N N 2.170 120.870 118.700 0.001 0.000 3.186 110 N HA 0.398 5.138 4.740 -0.000 0.000 0.230 110 N C -2.074 173.436 175.510 0.000 0.000 1.062 110 N CA -0.380 52.670 53.050 0.001 0.000 1.084 110 N CB 0.627 39.115 38.487 0.001 0.000 1.662 110 N HN 0.143 nan 8.380 nan 0.000 0.627 111 I N 2.023 122.594 120.570 0.001 0.000 2.571 111 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 111 I C -0.114 176.004 176.117 0.001 0.000 1.115 111 I CA -0.710 60.590 61.300 0.000 0.000 1.045 111 I CB 2.032 40.032 38.000 0.000 0.000 1.238 111 I HN 0.423 nan 8.210 nan 0.000 0.424 112 Q N 2.588 122.389 119.800 0.001 0.000 2.454 112 Q HA 0.189 4.529 4.340 -0.000 0.000 0.247 112 Q C 0.881 176.882 176.000 0.001 0.000 1.028 112 Q CA 0.144 55.947 55.803 0.001 0.000 0.910 112 Q CB 1.118 29.857 28.738 0.001 0.000 1.276 112 Q HN 0.735 nan 8.270 nan 0.000 0.489 113 S N 0.690 116.391 115.700 0.001 0.000 2.338 113 S HA -0.131 4.339 4.470 -0.000 0.000 0.218 113 S C 1.757 176.358 174.600 0.001 0.000 1.032 113 S CA 1.410 59.610 58.200 0.001 0.000 0.999 113 S CB -0.384 62.817 63.200 0.001 0.000 0.905 113 S HN 0.665 nan 8.310 nan 0.000 0.439 114 V N 0.629 120.544 119.914 0.001 0.000 3.330 114 V HA 0.091 4.211 4.120 -0.000 0.000 0.273 114 V C 0.928 177.022 176.094 0.000 0.000 1.179 114 V CA 1.303 63.603 62.300 0.001 0.000 1.174 114 V CB -1.206 30.617 31.823 0.001 0.000 0.794 114 V HN 0.419 nan 8.190 nan 0.000 0.527 115 L N 0.200 121.423 121.223 0.000 0.000 2.848 115 L HA 0.485 4.825 4.340 -0.000 0.000 0.240 115 L C 0.077 176.947 176.870 0.000 0.000 1.232 115 L CA 0.076 54.916 54.840 0.000 0.000 1.031 115 L CB -0.092 41.967 42.059 0.000 0.000 1.338 115 L HN 0.248 nan 8.230 nan 0.000 0.509 116 L N 1.436 122.659 121.223 0.000 0.000 2.346 116 L HA 0.534 4.873 4.340 -0.000 0.000 0.276 116 L C -2.104 174.766 176.870 0.000 0.000 1.006 116 L CA -1.652 53.188 54.840 0.000 0.000 0.817 116 L CB 1.928 43.987 42.059 0.000 0.000 1.272 116 L HN -0.045 nan 8.230 nan 0.000 0.421 117 P HA 0.494 nan 4.420 nan 0.000 0.297 117 P C -1.029 176.271 177.300 0.000 0.000 1.331 117 P CA -0.520 62.581 63.100 0.000 0.000 0.803 117 P CB 1.872 33.572 31.700 0.000 0.000 0.929 118 K N 1.311 121.711 120.400 0.000 0.000 2.092 118 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 118 K C -0.206 176.395 176.600 0.000 0.000 0.988 118 K CA -1.096 55.191 56.287 0.000 0.000 0.837 118 K CB 0.835 33.335 32.500 0.000 0.000 1.493 118 K HN 0.133 nan 8.250 nan 0.000 0.449 119 K N 1.546 121.947 120.400 0.000 0.000 3.016 119 K HA -0.211 4.108 4.320 -0.000 0.000 0.262 119 K C -0.294 176.306 176.600 0.000 0.000 1.043 119 K CA 1.256 57.543 56.287 0.000 0.000 0.761 119 K CB -1.629 30.872 32.500 0.000 0.000 1.230 119 K HN 0.834 nan 8.250 nan 0.000 0.485 120 T N 0.000 114.554 114.554 0.000 0.000 3.816 120 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 120 T CA 0.000 62.100 62.100 0.000 0.000 1.349 120 T CB 0.000 68.868 68.868 0.000 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658