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 1cc5_1_A DATA FIRST_RESID 5 DATA SEQUENCE GGGARSGDDV VAKYCNACHG TGLLNAPKVG DSAAWKTRAD AKGGLDGLLA DATA SEQUENCE QSLSGLNAMP PKGTCADCSD DELKAAIGKM SGL 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.992 3.960 0.054 0.000 0.244 5 G C 0.000 174.869 174.900 -0.052 0.000 0.946 5 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 6 G N -0.563 108.210 108.800 -0.045 0.000 2.338 6 G HA2 0.336 4.328 3.960 0.054 0.000 1.024 6 G HA3 0.336 4.328 3.960 0.054 0.000 1.024 6 G C 1.192 176.077 174.900 -0.026 0.000 1.090 6 G CA 1.327 46.408 45.100 -0.032 0.000 1.646 6 G HN 1.907 nan 8.290 nan 0.000 0.929 7 G N -1.726 107.063 108.800 -0.019 0.000 3.443 7 G HA2 0.522 4.515 3.960 0.054 0.000 0.252 7 G HA3 0.522 4.515 3.960 0.054 0.000 0.252 7 G C 0.535 175.431 174.900 -0.007 0.000 1.015 7 G CA 1.016 46.109 45.100 -0.013 0.000 0.891 7 G HN 1.271 nan 8.290 nan 0.000 0.510 8 A N 0.797 123.613 122.820 -0.006 0.000 2.541 8 A HA 0.640 4.993 4.320 0.054 0.000 0.293 8 A C 1.238 178.827 177.584 0.009 0.000 1.307 8 A CA 0.882 52.919 52.037 0.001 0.000 0.978 8 A CB -0.395 18.605 19.000 -0.002 0.000 1.111 8 A HN 0.544 nan 8.150 nan 0.000 0.535 9 R N 0.402 120.909 120.500 0.012 0.000 1.568 9 R HA -0.177 4.195 4.340 0.054 0.000 0.105 9 R C 0.980 177.289 176.300 0.016 0.000 0.913 9 R CA 1.400 57.513 56.100 0.022 0.000 1.926 9 R CB -1.554 28.772 30.300 0.042 0.000 0.534 9 R HN 0.864 nan 8.270 nan 0.000 0.695 10 S N -5.309 110.399 115.700 0.014 0.000 6.977 10 S HA 0.407 4.910 4.470 0.054 0.000 0.096 10 S C 0.306 174.904 174.600 -0.003 0.000 1.510 10 S CA 0.508 58.709 58.200 0.003 0.000 0.924 10 S CB 0.090 63.291 63.200 0.002 0.000 1.182 10 S HN 0.956 nan 8.310 nan 0.000 0.535 11 G N 0.704 109.505 108.800 0.002 0.000 3.110 11 G HA2 -0.091 3.901 3.960 0.054 0.000 0.205 11 G HA3 -0.091 3.901 3.960 0.054 0.000 0.205 11 G C 0.202 175.094 174.900 -0.013 0.000 1.019 11 G CA 0.864 45.958 45.100 -0.010 0.000 0.826 11 G HN 0.426 nan 8.290 nan 0.000 0.481 12 D N 1.438 121.829 120.400 -0.014 0.000 2.075 12 D HA 0.027 4.699 4.640 0.054 0.000 0.196 12 D C 1.920 178.217 176.300 -0.006 0.000 0.985 12 D CA 1.563 55.554 54.000 -0.015 0.000 0.834 12 D CB -0.247 40.543 40.800 -0.017 0.000 0.987 12 D HN 0.358 nan 8.370 nan 0.000 0.452 13 D N -0.102 120.299 120.400 0.002 0.000 2.117 13 D HA -0.100 4.573 4.640 0.054 0.000 0.197 13 D C 2.195 178.511 176.300 0.025 0.000 0.987 13 D CA 0.501 54.504 54.000 0.005 0.000 0.829 13 D CB -0.245 40.565 40.800 0.016 0.000 0.961 13 D HN 0.072 nan 8.370 nan 0.000 0.460 14 V N 0.227 120.180 119.914 0.066 0.000 2.379 14 V HA -0.145 4.008 4.120 0.054 0.000 0.245 14 V C 2.452 178.624 176.094 0.130 0.000 1.044 14 V CA 0.861 63.251 62.300 0.150 0.000 1.036 14 V CB -0.330 31.568 31.823 0.126 0.000 0.664 14 V HN 0.094 nan 8.190 nan 0.000 0.453 15 V N 0.398 120.347 119.914 0.058 0.000 2.427 15 V HA -0.178 3.974 4.120 0.054 0.000 0.248 15 V C 2.622 178.743 176.094 0.045 0.000 1.051 15 V CA 1.929 64.259 62.300 0.051 0.000 1.048 15 V CB -0.829 30.996 31.823 0.003 0.000 0.666 15 V HN 0.548 nan 8.190 nan 0.000 0.456 16 A N -1.180 121.645 122.820 0.008 0.000 2.016 16 A HA -0.083 4.269 4.320 0.054 0.000 0.217 16 A C 2.258 179.794 177.584 -0.080 0.000 1.162 16 A CA 1.261 53.285 52.037 -0.023 0.000 0.662 16 A CB -0.194 18.790 19.000 -0.028 0.000 0.812 16 A HN 0.314 nan 8.150 nan 0.000 0.450 17 K N -2.188 118.121 120.400 -0.153 0.000 2.348 17 K HA 0.154 4.507 4.320 0.054 0.000 0.194 17 K C 0.569 176.804 176.600 -0.607 0.000 1.052 17 K CA 0.841 56.879 56.287 -0.415 0.000 1.004 17 K CB 0.153 32.319 32.500 -0.557 0.000 0.873 17 K HN 0.558 nan 8.250 nan 0.000 0.523 18 Y N -1.875 118.444 120.300 0.033 0.000 2.846 18 Y HA 0.059 4.611 4.550 0.002 0.000 0.258 18 Y C 2.234 178.175 175.900 0.069 0.000 1.077 18 Y CA -0.150 57.976 58.100 0.043 0.000 1.270 18 Y CB -0.232 38.251 38.460 0.039 0.000 1.476 18 Y HN -0.103 nan 8.280 nan 0.000 0.460 19 C N 1.779 121.224 119.300 0.242 0.000 2.448 19 C HA -0.118 4.374 4.460 0.054 0.000 0.280 19 C C 2.298 177.424 174.990 0.228 0.000 1.398 19 C CA 1.086 60.251 59.018 0.245 0.000 1.774 19 C CB -1.638 26.216 27.740 0.190 0.000 1.888 19 C HN 0.736 nan 8.230 nan 0.000 0.519 20 N N 3.571 122.354 118.700 0.137 0.000 2.021 20 N HA -0.215 4.558 4.740 0.054 0.000 0.198 20 N C 1.683 177.245 175.510 0.087 0.000 1.041 20 N CA 2.095 55.204 53.050 0.097 0.000 0.862 20 N CB -0.918 37.592 38.487 0.039 0.000 1.048 20 N HN 0.397 nan 8.380 nan 0.000 0.427 21 A N -0.540 122.320 122.820 0.066 0.000 2.023 21 A HA -0.254 4.098 4.320 0.054 0.000 0.223 21 A C 2.080 179.671 177.584 0.011 0.000 1.180 21 A CA 2.060 54.120 52.037 0.037 0.000 0.659 21 A CB -1.059 17.966 19.000 0.042 0.000 0.817 21 A HN 0.696 nan 8.150 nan 0.000 0.466 22 C N -4.548 114.746 119.300 -0.009 0.000 3.054 22 C HA 0.283 4.775 4.460 0.054 0.000 0.527 22 C C 2.168 177.091 174.990 -0.111 0.000 1.347 22 C CA 0.147 59.103 59.018 -0.104 0.000 2.453 22 C CB -0.771 26.841 27.740 -0.212 0.000 3.406 22 C HN 0.688 nan 8.230 nan 0.000 0.562 23 H N 1.319 120.446 119.070 0.095 0.000 2.462 23 H HA 0.018 4.605 4.556 0.052 0.000 0.292 23 H C 2.306 177.703 175.328 0.116 0.000 1.049 23 H CA 1.682 57.815 56.048 0.141 0.000 1.334 23 H CB -0.409 29.490 29.762 0.228 0.000 1.404 23 H HN 0.579 nan 8.280 nan 0.000 0.544 24 G N 0.859 109.761 108.800 0.170 0.000 2.464 24 G HA2 -0.266 3.727 3.960 0.054 0.000 0.214 24 G HA3 -0.266 3.727 3.960 0.054 0.000 0.214 24 G C 1.925 176.872 174.900 0.080 0.000 1.218 24 G CA 1.947 47.113 45.100 0.110 0.000 0.794 24 G HN 0.499 nan 8.290 nan 0.000 0.542 25 T N -1.629 112.956 114.554 0.052 0.000 2.590 25 T HA 0.333 4.715 4.350 0.054 0.000 0.257 25 T C 1.834 176.554 174.700 0.034 0.000 1.080 25 T CA 1.903 64.022 62.100 0.033 0.000 1.180 25 T CB -0.515 68.362 68.868 0.015 0.000 0.865 25 T HN 1.451 nan 8.240 nan 0.000 0.403 26 G N 0.333 109.142 108.800 0.015 0.000 2.731 26 G HA2 0.067 4.060 3.960 0.054 0.000 0.219 26 G HA3 0.067 4.060 3.960 0.054 0.000 0.219 26 G C -0.199 174.679 174.900 -0.038 0.000 0.989 26 G CA -0.343 44.757 45.100 -0.000 0.000 0.871 26 G HN 0.612 nan 8.290 nan 0.000 0.591 27 L N 1.195 122.393 121.223 -0.042 0.000 2.660 27 L HA 0.305 4.677 4.340 0.054 0.000 0.272 27 L C 1.408 178.236 176.870 -0.071 0.000 1.194 27 L CA 0.556 55.368 54.840 -0.047 0.000 0.945 27 L CB 0.440 42.476 42.059 -0.038 0.000 1.212 27 L HN 0.405 nan 8.230 nan 0.000 0.490 28 L N 3.216 124.407 121.223 -0.054 0.000 4.885 28 L HA -0.307 4.065 4.340 0.054 0.000 0.404 28 L C 0.768 177.598 176.870 -0.066 0.000 0.970 28 L CA 1.348 56.154 54.840 -0.057 0.000 1.426 28 L CB -2.341 39.680 42.059 -0.064 0.000 1.934 28 L HN 0.999 nan 8.230 nan 0.000 0.613 29 N N -2.923 115.737 118.700 -0.066 0.000 2.994 29 N HA -0.065 4.707 4.740 0.054 0.000 0.246 29 N C 0.457 175.909 175.510 -0.095 0.000 1.061 29 N CA 0.564 53.574 53.050 -0.067 0.000 0.845 29 N CB -0.743 37.710 38.487 -0.058 0.000 1.119 29 N HN 0.743 nan 8.380 nan 0.000 0.551 30 A N 1.091 123.835 122.820 -0.127 0.000 2.515 30 A HA 0.298 4.650 4.320 0.054 0.000 0.263 30 A C -1.843 175.712 177.584 -0.048 0.000 1.096 30 A CA -0.581 51.335 52.037 -0.201 0.000 0.769 30 A CB 0.002 18.719 19.000 -0.471 0.000 1.040 30 A HN 0.092 nan 8.150 nan 0.000 0.505 31 P HA 0.012 nan 4.420 nan 0.000 0.257 31 P C -0.399 177.073 177.300 0.287 0.000 1.189 31 P CA 0.478 63.465 63.100 -0.189 0.000 0.780 31 P CB 0.063 31.208 31.700 -0.925 0.000 0.772 32 K N 1.896 122.460 120.400 0.273 0.000 2.276 32 K HA 0.233 4.585 4.320 0.054 0.000 0.259 32 K C 0.170 177.060 176.600 0.485 0.000 1.001 32 K CA -0.722 55.773 56.287 0.346 0.000 0.927 32 K CB 0.289 32.898 32.500 0.181 0.000 0.969 32 K HN 0.161 nan 8.250 nan 0.000 0.490 33 V N 2.147 122.244 119.914 0.306 0.000 2.508 33 V HA 0.214 4.366 4.120 0.054 0.000 0.281 33 V C 1.324 177.473 176.094 0.092 0.000 1.041 33 V CA 1.433 63.826 62.300 0.155 0.000 1.016 33 V CB 0.150 32.023 31.823 0.085 0.000 0.984 33 V HN 1.089 nan 8.190 nan 0.000 0.478 34 G N 4.488 113.299 108.800 0.019 0.000 2.234 34 G HA2 -0.223 3.770 3.960 0.054 0.000 0.235 34 G HA3 -0.223 3.770 3.960 0.054 0.000 0.235 34 G C 0.390 175.334 174.900 0.073 0.000 0.997 34 G CA 0.108 45.214 45.100 0.010 0.000 0.623 34 G HN 0.723 nan 8.290 nan 0.000 0.514 35 D N 1.799 122.306 120.400 0.179 0.000 2.598 35 D HA 0.342 5.014 4.640 0.054 0.000 0.231 35 D C 1.783 178.258 176.300 0.292 0.000 1.127 35 D CA 0.995 55.132 54.000 0.229 0.000 1.126 35 D CB 0.016 40.966 40.800 0.249 0.000 1.124 35 D HN 0.266 nan 8.370 nan 0.000 0.485 36 S N 2.514 118.308 115.700 0.157 0.000 2.381 36 S HA -0.322 4.181 4.470 0.054 0.000 0.230 36 S C 1.876 176.571 174.600 0.159 0.000 1.052 36 S CA 1.775 60.051 58.200 0.127 0.000 1.068 36 S CB -0.112 63.126 63.200 0.063 0.000 0.918 36 S HN 0.507 nan 8.310 nan 0.000 0.448 37 A N 2.290 125.184 122.820 0.123 0.000 1.836 37 A HA 0.120 4.472 4.320 0.054 0.000 0.215 37 A C 2.635 180.277 177.584 0.097 0.000 1.214 37 A CA 2.666 54.758 52.037 0.091 0.000 0.636 37 A CB -1.891 17.145 19.000 0.060 0.000 0.847 37 A HN 1.231 nan 8.150 nan 0.000 0.451 38 A N -1.591 121.270 122.820 0.068 0.000 1.923 38 A HA -0.311 4.042 4.320 0.054 0.000 0.222 38 A C 1.993 179.544 177.584 -0.055 0.000 1.258 38 A CA 2.210 54.226 52.037 -0.035 0.000 0.670 38 A CB -1.423 17.499 19.000 -0.130 0.000 0.834 38 A HN 0.808 nan 8.150 nan 0.000 0.470 39 W N -0.581 120.724 121.300 0.009 0.000 2.392 39 W HA -0.060 4.632 4.660 0.054 0.000 0.279 39 W C 2.393 178.912 176.519 -0.000 0.000 1.225 39 W CA 1.236 58.581 57.345 0.001 0.000 1.233 39 W CB -0.003 29.450 29.460 -0.011 0.000 1.122 39 W HN 0.185 nan 8.180 nan 0.000 0.561 40 K N 0.241 120.763 120.400 0.203 0.000 1.984 40 K HA -0.151 4.201 4.320 0.054 0.000 0.209 40 K C 2.188 178.832 176.600 0.073 0.000 1.046 40 K CA 2.097 58.456 56.287 0.119 0.000 0.934 40 K CB -1.191 31.363 32.500 0.089 0.000 0.717 40 K HN 0.224 nan 8.250 nan 0.000 0.438 41 T N -0.510 114.072 114.554 0.046 0.000 2.977 41 T HA -0.092 4.290 4.350 0.054 0.000 0.271 41 T C 1.845 176.553 174.700 0.013 0.000 1.105 41 T CA 0.877 62.989 62.100 0.020 0.000 1.116 41 T CB 0.081 68.951 68.868 0.004 0.000 0.878 41 T HN 0.034 nan 8.240 nan 0.000 0.509 42 R N 1.315 121.827 120.500 0.019 0.000 2.055 42 R HA 0.418 4.790 4.340 0.054 0.000 0.228 42 R C 2.988 179.316 176.300 0.046 0.000 1.143 42 R CA 1.573 57.682 56.100 0.015 0.000 0.945 42 R CB -1.406 28.900 30.300 0.009 0.000 0.841 42 R HN 0.500 nan 8.270 nan 0.000 0.429 43 A N 1.078 123.946 122.820 0.079 0.000 1.908 43 A HA -0.223 4.130 4.320 0.054 0.000 0.218 43 A C 1.723 179.333 177.584 0.043 0.000 1.181 43 A CA 2.071 54.150 52.037 0.070 0.000 0.627 43 A CB -0.776 18.271 19.000 0.077 0.000 0.818 43 A HN 0.273 nan 8.150 nan 0.000 0.445 44 D N 0.002 120.425 120.400 0.038 0.000 2.127 44 D HA -0.187 4.486 4.640 0.054 0.000 0.190 44 D C 2.246 178.557 176.300 0.019 0.000 1.000 44 D CA 2.013 56.028 54.000 0.026 0.000 0.839 44 D CB -0.532 40.282 40.800 0.023 0.000 0.955 44 D HN 0.422 nan 8.370 nan 0.000 0.446 45 A N -0.066 122.763 122.820 0.016 0.000 1.978 45 A HA -0.172 4.180 4.320 0.054 0.000 0.220 45 A C 1.668 179.260 177.584 0.012 0.000 1.170 45 A CA 1.587 53.630 52.037 0.010 0.000 0.636 45 A CB -0.159 18.843 19.000 0.003 0.000 0.810 45 A HN 0.213 nan 8.150 nan 0.000 0.448 46 K N -1.600 118.811 120.400 0.019 0.000 2.646 46 K HA 0.365 4.717 4.320 0.054 0.000 0.206 46 K C 0.491 177.104 176.600 0.021 0.000 1.069 46 K CA 0.329 56.628 56.287 0.020 0.000 1.067 46 K CB 0.411 32.925 32.500 0.024 0.000 0.807 46 K HN 0.529 nan 8.250 nan 0.000 0.482 47 G N 1.035 109.847 108.800 0.020 0.000 2.295 47 G HA2 -0.121 3.871 3.960 0.054 0.000 0.287 47 G HA3 -0.121 3.871 3.960 0.054 0.000 0.287 47 G C 0.478 175.390 174.900 0.020 0.000 1.055 47 G CA 0.235 45.346 45.100 0.018 0.000 0.922 47 G HN 0.739 nan 8.290 nan 0.000 0.503 48 G N -1.280 107.536 108.800 0.027 0.000 2.500 48 G HA2 0.082 4.074 3.960 0.054 0.000 0.209 48 G HA3 0.082 4.074 3.960 0.054 0.000 0.209 48 G C 0.470 175.391 174.900 0.035 0.000 1.283 48 G CA -0.033 45.084 45.100 0.028 0.000 0.960 48 G HN 1.184 nan 8.290 nan 0.000 0.528 49 L N 1.153 122.392 121.223 0.027 0.000 2.633 49 L HA 0.185 4.558 4.340 0.054 0.000 0.235 49 L C 0.242 177.126 176.870 0.023 0.000 1.163 49 L CA 2.013 56.867 54.840 0.024 0.000 0.859 49 L CB -1.460 40.603 42.059 0.005 0.000 0.973 49 L HN 0.520 nan 8.230 nan 0.000 0.451 50 D N -1.032 119.382 120.400 0.023 0.000 2.408 50 D HA 0.572 5.245 4.640 0.054 0.000 0.261 50 D C 0.798 177.113 176.300 0.025 0.000 1.190 50 D CA 0.307 54.319 54.000 0.021 0.000 0.910 50 D CB 1.205 42.013 40.800 0.013 0.000 1.097 50 D HN 0.095 nan 8.370 nan 0.000 0.522 51 G N 0.518 109.338 108.800 0.033 0.000 4.080 51 G HA2 -0.121 3.872 3.960 0.054 0.000 0.219 51 G HA3 -0.121 3.872 3.960 0.054 0.000 0.219 51 G C 0.668 175.597 174.900 0.049 0.000 0.843 51 G CA -0.285 44.836 45.100 0.034 0.000 0.856 51 G HN 0.376 nan 8.290 nan 0.000 0.616 52 L N -0.179 121.082 121.223 0.063 0.000 2.445 52 L HA 0.380 4.752 4.340 0.054 0.000 0.207 52 L C 2.359 179.274 176.870 0.077 0.000 1.053 52 L CA 0.521 55.419 54.840 0.096 0.000 0.841 52 L CB -0.369 41.780 42.059 0.150 0.000 1.074 52 L HN 0.200 nan 8.230 nan 0.000 0.479 53 L N 1.123 122.377 121.223 0.051 0.000 2.068 53 L HA 0.092 4.465 4.340 0.054 0.000 0.204 53 L C 2.548 179.434 176.870 0.027 0.000 1.076 53 L CA 1.949 56.809 54.840 0.034 0.000 0.753 53 L CB -0.603 41.467 42.059 0.019 0.000 0.910 53 L HN 0.102 nan 8.230 nan 0.000 0.439 54 A N -1.139 121.696 122.820 0.025 0.000 2.070 54 A HA -0.185 4.168 4.320 0.054 0.000 0.220 54 A C 2.260 179.858 177.584 0.022 0.000 1.159 54 A CA 1.497 53.546 52.037 0.019 0.000 0.656 54 A CB -0.554 18.456 19.000 0.016 0.000 0.800 54 A HN 0.630 nan 8.150 nan 0.000 0.453 55 Q N 0.038 119.857 119.800 0.032 0.000 2.062 55 Q HA -0.080 4.292 4.340 0.054 0.000 0.196 55 Q C 2.363 178.387 176.000 0.041 0.000 0.967 55 Q CA 1.736 57.560 55.803 0.036 0.000 0.832 55 Q CB -0.156 28.609 28.738 0.044 0.000 0.899 55 Q HN 0.677 nan 8.270 nan 0.000 0.442 56 S N 1.349 117.080 115.700 0.052 0.000 2.356 56 S HA -0.137 4.365 4.470 0.054 0.000 0.223 56 S C 1.979 176.600 174.600 0.034 0.000 1.032 56 S CA 0.805 59.040 58.200 0.058 0.000 1.005 56 S CB -0.301 62.940 63.200 0.067 0.000 0.867 56 S HN 0.197 nan 8.310 nan 0.000 0.449 57 L N 1.923 123.159 121.223 0.022 0.000 2.081 57 L HA -0.091 4.281 4.340 0.054 0.000 0.212 57 L C 2.736 179.611 176.870 0.009 0.000 1.080 57 L CA 1.755 56.600 54.840 0.009 0.000 0.754 57 L CB -1.538 40.525 42.059 0.006 0.000 0.893 57 L HN 0.471 nan 8.230 nan 0.000 0.433 58 S N -1.207 114.501 115.700 0.013 0.000 2.388 58 S HA 0.234 4.736 4.470 0.054 0.000 0.223 58 S C 1.060 175.667 174.600 0.013 0.000 1.034 58 S CA 0.725 58.931 58.200 0.011 0.000 0.963 58 S CB -0.312 62.894 63.200 0.011 0.000 0.827 58 S HN 0.687 nan 8.310 nan 0.000 0.481 59 G N 0.190 109.002 108.800 0.020 0.000 2.712 59 G HA2 0.017 4.009 3.960 0.054 0.000 0.686 59 G HA3 0.017 4.009 3.960 0.054 0.000 0.686 59 G C -1.090 173.820 174.900 0.017 0.000 1.321 59 G CA -0.235 44.879 45.100 0.023 0.000 0.813 59 G HN 1.364 nan 8.290 nan 0.000 0.599 60 L N 1.681 122.913 121.223 0.016 0.000 2.541 60 L HA 0.587 4.959 4.340 0.054 0.000 0.266 60 L C 0.815 177.684 176.870 -0.002 0.000 0.966 60 L CA 0.468 55.311 54.840 0.005 0.000 0.871 60 L CB 1.137 43.199 42.059 0.004 0.000 1.232 60 L HN 1.081 nan 8.230 nan 0.000 0.408 61 N N 3.026 121.723 118.700 -0.005 0.000 3.797 61 N HA -0.344 4.429 4.740 0.054 0.000 0.211 61 N C 0.775 176.279 175.510 -0.010 0.000 0.241 61 N CA 2.804 55.848 53.050 -0.009 0.000 2.596 61 N CB -0.980 37.498 38.487 -0.016 0.000 1.344 61 N HN 0.758 nan 8.380 nan 0.000 0.365 62 A N 0.017 122.829 122.820 -0.015 0.000 2.358 62 A HA 0.360 4.712 4.320 0.054 0.000 0.223 62 A C 0.757 178.332 177.584 -0.016 0.000 1.218 62 A CA 0.327 52.353 52.037 -0.018 0.000 0.942 62 A CB 0.232 19.215 19.000 -0.029 0.000 1.005 62 A HN 0.409 nan 8.150 nan 0.000 0.514 63 M N 2.679 122.274 119.600 -0.008 0.000 2.194 63 M HA 0.382 4.894 4.480 0.054 0.000 0.347 63 M C -2.769 173.547 176.300 0.025 0.000 1.439 63 M CA -3.007 52.303 55.300 0.017 0.000 1.131 63 M CB 0.284 32.906 32.600 0.037 0.000 1.733 63 M HN -0.082 nan 8.290 nan 0.000 0.467 64 P HA 0.289 nan 4.420 nan 0.000 0.275 64 P C -2.795 174.524 177.300 0.031 0.000 1.227 64 P CA -1.116 62.000 63.100 0.026 0.000 0.781 64 P CB -0.517 31.200 31.700 0.028 0.000 0.906 65 P HA -0.007 nan 4.420 nan 0.000 0.266 65 P C 0.109 177.416 177.300 0.010 0.000 1.195 65 P CA 0.232 63.341 63.100 0.016 0.000 0.768 65 P CB 0.235 31.940 31.700 0.008 0.000 0.838 66 K N 1.839 122.245 120.400 0.010 0.000 3.181 66 K HA -0.218 4.134 4.320 0.054 0.000 0.269 66 K C 1.103 177.702 176.600 -0.001 0.000 1.097 66 K CA 0.501 56.786 56.287 -0.003 0.000 0.783 66 K CB -1.897 30.587 32.500 -0.026 0.000 1.267 66 K HN 0.880 nan 8.250 nan 0.000 0.484 67 G N -0.804 108.018 108.800 0.037 0.000 4.293 67 G HA2 -0.496 3.496 3.960 0.054 0.000 0.222 67 G HA3 -0.496 3.496 3.960 0.054 0.000 0.222 67 G C 0.479 175.413 174.900 0.058 0.000 1.452 67 G CA 1.834 46.976 45.100 0.070 0.000 1.312 67 G HN 1.672 nan 8.290 nan 0.000 0.709 68 T N -2.806 111.741 114.554 -0.012 0.000 2.850 68 T HA 0.376 4.759 4.350 0.054 0.000 0.261 68 T C 0.428 174.950 174.700 -0.298 0.000 1.692 68 T CA 1.300 63.353 62.100 -0.078 0.000 1.004 68 T CB -0.907 67.954 68.868 -0.012 0.000 2.194 68 T HN 3.106 nan 8.240 nan 0.000 0.513 69 C N 0.467 119.469 119.300 -0.495 0.000 3.148 69 C HA 0.393 4.885 4.460 0.054 0.000 0.320 69 C C 1.273 176.064 174.990 -0.330 0.000 0.817 69 C CA -0.205 58.316 59.018 -0.829 0.000 2.854 69 C CB -2.667 24.242 27.740 -1.386 0.000 1.478 69 C HN 2.396 nan 8.230 nan 0.000 0.472 70 A N 0.276 122.968 122.820 -0.213 0.000 2.276 70 A HA 0.191 4.544 4.320 0.054 0.000 0.212 70 A C 1.688 179.214 177.584 -0.097 0.000 1.230 70 A CA 1.372 53.342 52.037 -0.112 0.000 0.844 70 A CB -0.146 18.813 19.000 -0.068 0.000 0.860 70 A HN 0.930 nan 8.150 nan 0.000 0.486 71 D N -0.780 119.538 120.400 -0.137 0.000 2.369 71 D HA 0.042 4.715 4.640 0.054 0.000 0.231 71 D C 0.457 176.709 176.300 -0.080 0.000 0.967 71 D CA 0.311 54.256 54.000 -0.092 0.000 0.905 71 D CB -0.105 40.645 40.800 -0.083 0.000 1.044 71 D HN 0.302 nan 8.370 nan 0.000 0.487 72 C N 2.646 121.876 119.300 -0.117 0.000 2.430 72 C HA 0.026 4.518 4.460 0.054 0.000 0.393 72 C C 1.543 176.505 174.990 -0.048 0.000 1.414 72 C CA -0.174 58.795 59.018 -0.081 0.000 1.606 72 C CB -0.499 27.179 27.740 -0.103 0.000 2.562 72 C HN 0.335 nan 8.230 nan 0.000 0.593 73 S N 2.256 117.938 115.700 -0.030 0.000 2.686 73 S HA 0.240 4.743 4.470 0.054 0.000 0.270 73 S C 0.509 175.097 174.600 -0.020 0.000 1.194 73 S CA -0.453 57.734 58.200 -0.020 0.000 0.990 73 S CB 0.611 63.804 63.200 -0.013 0.000 1.029 73 S HN 0.723 nan 8.310 nan 0.000 0.560 74 D N 0.898 121.289 120.400 -0.015 0.000 2.234 74 D HA -0.028 4.645 4.640 0.054 0.000 0.205 74 D C 1.560 177.853 176.300 -0.011 0.000 0.962 74 D CA 1.157 55.150 54.000 -0.012 0.000 0.855 74 D CB -0.301 40.494 40.800 -0.008 0.000 0.951 74 D HN 0.739 nan 8.370 nan 0.000 0.500 75 D N 0.798 121.192 120.400 -0.011 0.000 2.219 75 D HA -0.158 4.514 4.640 0.054 0.000 0.205 75 D C 1.331 177.623 176.300 -0.013 0.000 0.970 75 D CA 0.839 54.832 54.000 -0.011 0.000 0.851 75 D CB -0.431 40.363 40.800 -0.009 0.000 0.943 75 D HN 0.336 nan 8.370 nan 0.000 0.488 76 E N 0.192 120.385 120.200 -0.012 0.000 2.122 76 E HA 0.009 4.392 4.350 0.054 0.000 0.190 76 E C 2.235 178.828 176.600 -0.012 0.000 0.977 76 E CA -0.172 56.223 56.400 -0.008 0.000 0.820 76 E CB 0.034 29.732 29.700 -0.003 0.000 0.770 76 E HN 0.179 nan 8.360 nan 0.000 0.462 77 L N 1.670 122.884 121.223 -0.015 0.000 2.141 77 L HA -0.116 4.257 4.340 0.054 0.000 0.209 77 L C 2.334 179.192 176.870 -0.020 0.000 1.094 77 L CA 1.480 56.311 54.840 -0.014 0.000 0.763 77 L CB -0.272 41.779 42.059 -0.013 0.000 0.908 77 L HN 0.088 nan 8.230 nan 0.000 0.437 78 K N -0.533 119.854 120.400 -0.022 0.000 2.243 78 K HA -0.021 4.332 4.320 0.054 0.000 0.201 78 K C 1.873 178.442 176.600 -0.051 0.000 1.051 78 K CA 0.842 57.111 56.287 -0.031 0.000 0.970 78 K CB 0.249 32.736 32.500 -0.021 0.000 0.755 78 K HN 0.239 nan 8.250 nan 0.000 0.465 79 A N 0.714 123.507 122.820 -0.044 0.000 2.016 79 A HA 0.087 4.440 4.320 0.054 0.000 0.217 79 A C 2.053 179.593 177.584 -0.074 0.000 1.162 79 A CA 1.276 53.282 52.037 -0.052 0.000 0.662 79 A CB -0.265 18.715 19.000 -0.033 0.000 0.812 79 A HN 0.392 nan 8.150 nan 0.000 0.450 80 A N -0.957 121.821 122.820 -0.069 0.000 2.178 80 A HA 0.346 4.698 4.320 0.054 0.000 0.211 80 A C 1.831 179.309 177.584 -0.175 0.000 1.157 80 A CA 0.547 52.531 52.037 -0.087 0.000 0.780 80 A CB -0.290 18.692 19.000 -0.029 0.000 0.828 80 A HN 0.436 nan 8.150 nan 0.000 0.476 81 I N -1.005 119.462 120.570 -0.172 0.000 2.628 81 I HA -0.003 4.199 4.170 0.054 0.000 0.255 81 I C 2.638 178.561 176.117 -0.323 0.000 1.119 81 I CA 0.855 61.999 61.300 -0.259 0.000 1.448 81 I CB -0.322 37.613 38.000 -0.109 0.000 1.133 81 I HN 0.347 nan 8.210 nan 0.000 0.438 82 G N 0.741 109.423 108.800 -0.198 0.000 2.469 82 G HA2 -0.259 3.733 3.960 0.054 0.000 0.219 82 G HA3 -0.259 3.733 3.960 0.054 0.000 0.219 82 G C 1.659 176.426 174.900 -0.221 0.000 1.150 82 G CA 0.797 45.793 45.100 -0.173 0.000 0.763 82 G HN 0.061 nan 8.290 nan 0.000 0.561 83 K N -0.322 119.943 120.400 -0.226 0.000 2.410 83 K HA 0.399 4.751 4.320 0.054 0.000 0.200 83 K C 1.944 178.362 176.600 -0.303 0.000 1.023 83 K CA -0.041 56.115 56.287 -0.218 0.000 1.149 83 K CB 0.030 32.448 32.500 -0.136 0.000 0.859 83 K HN 0.361 nan 8.250 nan 0.000 0.514 84 M N -1.539 117.749 119.600 -0.519 0.000 2.556 84 M HA 0.000 4.513 4.480 0.054 0.000 0.264 84 M C 1.998 177.682 176.300 -1.027 0.000 1.163 84 M CA 0.500 55.386 55.300 -0.691 0.000 1.186 84 M CB 0.114 32.202 32.600 -0.853 0.000 1.321 84 M HN -0.072 nan 8.290 nan 0.000 0.485 85 S N -0.379 114.588 115.700 -1.222 0.000 2.338 85 S HA -0.004 4.498 4.470 0.054 0.000 0.218 85 S C 1.553 175.926 174.600 -0.379 0.000 1.032 85 S CA 1.925 59.539 58.200 -0.978 0.000 0.999 85 S CB -0.216 62.643 63.200 -0.569 0.000 0.905 85 S HN 0.707 nan 8.310 nan 0.000 0.439 86 G N -0.096 108.542 108.800 -0.270 0.000 3.047 86 G HA2 -0.114 3.878 3.960 0.054 0.000 0.203 86 G HA3 -0.114 3.878 3.960 0.054 0.000 0.203 86 G C 0.046 174.881 174.900 -0.108 0.000 1.444 86 G CA -0.067 44.956 45.100 -0.128 0.000 1.020 86 G HN 0.866 nan 8.290 nan 0.000 0.563 87 L N 0.000 121.167 121.223 -0.093 0.000 2.949 87 L HA 0.000 4.372 4.340 0.054 0.000 0.249 87 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 87 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 87 L HN 0.000 nan 8.230 nan 0.000 0.502