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 3m0w_1_E DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE 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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 C N 4.647 123.952 119.300 0.009 0.000 2.250 3 C HA 0.443 4.407 4.460 -0.828 0.000 0.319 3 C C -0.806 174.190 174.990 0.009 0.000 1.124 3 C CA -0.983 58.039 59.018 0.007 0.000 1.527 3 C CB 0.284 28.028 27.740 0.007 0.000 2.001 3 C HN 0.743 nan 8.230 nan 0.000 0.435 4 P HA -0.176 nan 4.420 nan 0.000 0.216 4 P C 1.723 179.028 177.300 0.009 0.000 1.157 4 P CA 1.016 64.121 63.100 0.009 0.000 0.880 4 P CB 0.163 31.867 31.700 0.006 0.000 0.791 5 L N -0.134 121.091 121.223 0.004 0.000 2.093 5 L HA -0.119 3.724 4.340 -0.828 0.000 0.208 5 L C 2.105 178.981 176.870 0.011 0.000 1.085 5 L CA 1.882 56.723 54.840 0.002 0.000 0.755 5 L CB -1.101 40.955 42.059 -0.006 0.000 0.904 5 L HN -0.071 nan 8.230 nan 0.000 0.435 6 E N -0.692 119.516 120.200 0.013 0.000 2.106 6 E HA -0.258 3.595 4.350 -0.828 0.000 0.192 6 E C 2.105 178.722 176.600 0.028 0.000 0.984 6 E CA 1.072 57.484 56.400 0.019 0.000 0.806 6 E CB -0.055 29.655 29.700 0.016 0.000 0.750 6 E HN 0.418 nan 8.360 nan 0.000 0.458 7 K N 0.582 120.997 120.400 0.026 0.000 2.097 7 K HA -0.125 3.699 4.320 -0.828 0.000 0.206 7 K C 2.072 178.698 176.600 0.042 0.000 1.049 7 K CA 1.040 57.346 56.287 0.033 0.000 0.933 7 K CB -0.051 32.466 32.500 0.028 0.000 0.717 7 K HN 0.056 nan 8.250 nan 0.000 0.442 8 A N 1.158 123.998 122.820 0.034 0.000 1.933 8 A HA -0.129 3.694 4.320 -0.828 0.000 0.218 8 A C 2.063 179.679 177.584 0.052 0.000 1.175 8 A CA 1.221 53.280 52.037 0.036 0.000 0.628 8 A CB -0.526 18.484 19.000 0.017 0.000 0.814 8 A HN 0.301 nan 8.150 nan 0.000 0.444 9 L N -0.599 120.655 121.223 0.051 0.000 2.093 9 L HA -0.173 3.670 4.340 -0.828 0.000 0.208 9 L C 2.431 179.366 176.870 0.108 0.000 1.085 9 L CA 1.483 56.367 54.840 0.074 0.000 0.755 9 L CB -0.479 41.616 42.059 0.060 0.000 0.904 9 L HN 0.388 nan 8.230 nan 0.000 0.435 10 D N 0.008 120.461 120.400 0.088 0.000 2.104 10 D HA -0.172 3.971 4.640 -0.828 0.000 0.194 10 D C 2.169 178.546 176.300 0.128 0.000 0.994 10 D CA 1.305 55.363 54.000 0.098 0.000 0.830 10 D CB 0.041 40.883 40.800 0.069 0.000 0.959 10 D HN 0.048 nan 8.370 nan 0.000 0.452 11 V N 0.433 120.417 119.914 0.116 0.000 2.427 11 V HA -0.224 3.400 4.120 -0.828 0.000 0.248 11 V C 2.647 178.856 176.094 0.192 0.000 1.051 11 V CA 1.538 63.918 62.300 0.133 0.000 1.048 11 V CB -0.374 31.510 31.823 0.101 0.000 0.666 11 V HN 0.276 nan 8.190 nan 0.000 0.456 12 M N -1.002 118.716 119.600 0.197 0.000 2.132 12 M HA -0.133 3.850 4.480 -0.828 0.000 0.263 12 M C 2.139 178.711 176.300 0.452 0.000 1.065 12 M CA 1.582 57.051 55.300 0.282 0.000 1.122 12 M CB -0.407 32.299 32.600 0.176 0.000 1.365 12 M HN 0.219 nan 8.290 nan 0.000 0.411 13 V N -0.819 119.329 119.914 0.390 0.000 2.453 13 V HA -0.171 3.453 4.120 -0.828 0.000 0.247 13 V C 2.250 178.580 176.094 0.393 0.000 1.048 13 V CA 1.803 64.373 62.300 0.449 0.000 1.049 13 V CB -0.513 31.474 31.823 0.272 0.000 0.672 13 V HN 0.395 nan 8.190 nan 0.000 0.457 14 S N -0.245 115.632 115.700 0.295 0.000 2.387 14 S HA -0.154 3.819 4.470 -0.828 0.000 0.226 14 S C 2.090 176.838 174.600 0.247 0.000 1.026 14 S CA 1.659 60.012 58.200 0.254 0.000 0.972 14 S CB -0.327 62.971 63.200 0.163 0.000 0.814 14 S HN 0.652 nan 8.310 nan 0.000 0.477 15 T N 1.996 116.710 114.554 0.266 0.000 2.788 15 T HA -0.076 3.777 4.350 -0.828 0.000 0.268 15 T C 1.403 176.271 174.700 0.279 0.000 1.044 15 T CA 1.150 63.424 62.100 0.289 0.000 1.139 15 T CB -0.439 68.630 68.868 0.335 0.000 0.867 15 T HN 0.430 nan 8.240 nan 0.000 0.454 16 F N 1.859 121.801 119.950 -0.014 0.000 2.095 16 F HA -0.212 3.874 4.527 -0.735 0.000 0.298 16 F C 2.465 178.171 175.800 -0.157 0.000 1.104 16 F CA 1.577 59.374 58.000 -0.339 0.000 1.232 16 F CB -0.324 38.270 39.000 -0.676 0.000 0.987 16 F HN 0.263 nan 8.300 nan 0.000 0.475 17 H N 0.055 119.206 119.070 0.135 0.000 2.502 17 H HA -0.059 3.963 4.556 -0.891 0.000 0.283 17 H C 2.174 177.449 175.328 -0.088 0.000 1.015 17 H CA 1.152 57.212 56.048 0.020 0.000 1.298 17 H CB -0.303 29.545 29.762 0.144 0.000 1.411 17 H HN 0.369 nan 8.280 nan 0.000 0.556 18 K N 0.407 120.811 120.400 0.006 0.000 2.209 18 K HA -0.157 3.666 4.320 -0.828 0.000 0.204 18 K C 0.830 177.185 176.600 -0.409 0.000 1.048 18 K CA 1.315 57.477 56.287 -0.210 0.000 0.940 18 K CB 0.166 32.493 32.500 -0.289 0.000 0.729 18 K HN 0.228 nan 8.250 nan 0.000 0.451 19 Y N -0.740 119.472 120.300 -0.146 0.000 2.535 19 Y HA 0.043 4.091 4.550 -0.836 0.000 0.264 19 Y C 2.489 178.241 175.900 -0.248 0.000 1.087 19 Y CA 0.484 58.481 58.100 -0.171 0.000 1.285 19 Y CB 0.401 38.769 38.460 -0.153 0.000 1.200 19 Y HN 0.135 nan 8.280 nan 0.000 0.514 20 S N -0.815 114.722 115.700 -0.271 0.000 2.406 20 S HA -0.046 3.927 4.470 -0.828 0.000 0.228 20 S C 2.051 176.535 174.600 -0.194 0.000 1.020 20 S CA 1.032 59.020 58.200 -0.353 0.000 0.965 20 S CB -0.783 61.988 63.200 -0.714 0.000 0.798 20 S HN 0.367 nan 8.310 nan 0.000 0.488 21 G N 0.839 109.546 108.800 -0.156 0.000 3.088 21 G HA2 0.174 3.637 3.960 -0.828 0.000 0.212 21 G HA3 0.174 3.637 3.960 -0.828 0.000 0.212 21 G C 1.240 176.062 174.900 -0.131 0.000 1.173 21 G CA -0.272 44.731 45.100 -0.161 0.000 0.779 21 G HN 0.469 nan 8.290 nan 0.000 0.540 22 K N 0.049 120.384 120.400 -0.108 0.000 2.007 22 K HA 0.067 3.890 4.320 -0.828 0.000 0.206 22 K C 0.703 177.260 176.600 -0.072 0.000 1.047 22 K CA 1.116 57.353 56.287 -0.083 0.000 0.937 22 K CB 0.154 32.619 32.500 -0.058 0.000 0.718 22 K HN 0.391 nan 8.250 nan 0.000 0.438 23 E N -1.286 118.873 120.200 -0.069 0.000 2.410 23 E HA 0.520 4.374 4.350 -0.828 0.000 0.269 23 E C 0.295 176.857 176.600 -0.064 0.000 0.937 23 E CA -0.685 55.680 56.400 -0.060 0.000 0.793 23 E CB 0.657 30.331 29.700 -0.043 0.000 1.314 23 E HN 0.450 nan 8.360 nan 0.000 0.447 24 G N 0.660 109.429 108.800 -0.051 0.000 2.614 24 G HA2 -0.324 3.140 3.960 -0.828 0.000 0.303 24 G HA3 -0.324 3.140 3.960 -0.828 0.000 0.303 24 G C -0.011 174.856 174.900 -0.056 0.000 1.270 24 G CA 0.415 45.490 45.100 -0.041 0.000 0.988 24 G HN 0.911 nan 8.290 nan 0.000 0.551 25 D N 0.805 121.185 120.400 -0.034 0.000 2.487 25 D HA 0.308 4.452 4.640 -0.828 0.000 0.243 25 D C 1.800 178.033 176.300 -0.112 0.000 1.154 25 D CA 0.590 54.571 54.000 -0.033 0.000 0.876 25 D CB 1.004 41.830 40.800 0.044 0.000 1.161 25 D HN 0.307 nan 8.370 nan 0.000 0.478 26 K N 3.000 123.235 120.400 -0.276 0.000 2.288 26 K HA -0.057 3.767 4.320 -0.828 0.000 0.201 26 K C 1.055 177.383 176.600 -0.454 0.000 1.048 26 K CA 0.670 56.670 56.287 -0.477 0.000 0.956 26 K CB -0.281 31.750 32.500 -0.780 0.000 0.746 26 K HN 0.515 nan 8.250 nan 0.000 0.461 27 F N 0.806 120.831 119.950 0.126 0.000 2.684 27 F HA 0.400 4.444 4.527 -0.806 0.000 0.298 27 F C 0.682 176.647 175.800 0.276 0.000 1.120 27 F CA -0.473 57.679 58.000 0.253 0.000 1.332 27 F CB 0.020 39.172 39.000 0.254 0.000 0.986 27 F HN -0.001 nan 8.300 nan 0.000 0.524 28 K N 0.486 121.014 120.400 0.214 0.000 2.527 28 K HA 0.792 4.616 4.320 -0.828 0.000 0.260 28 K C -1.283 175.316 176.600 -0.002 0.000 0.937 28 K CA -0.622 55.782 56.287 0.194 0.000 0.826 28 K CB 1.179 33.787 32.500 0.180 0.000 1.359 28 K HN 0.171 nan 8.250 nan 0.000 0.434 29 L N 3.616 124.843 121.223 0.007 0.000 2.257 29 L HA 0.361 4.204 4.340 -0.828 0.000 0.290 29 L C 0.398 177.267 176.870 -0.002 0.000 1.044 29 L CA -1.108 53.696 54.840 -0.060 0.000 0.810 29 L CB 1.081 43.104 42.059 -0.059 0.000 1.193 29 L HN 1.004 nan 8.230 nan 0.000 0.425 30 N N 2.288 120.976 118.700 -0.020 0.000 2.379 30 N HA 0.232 4.476 4.740 -0.828 0.000 0.260 30 N C 0.991 176.488 175.510 -0.021 0.000 1.254 30 N CA 0.037 53.080 53.050 -0.012 0.000 0.958 30 N CB 0.494 38.970 38.487 -0.019 0.000 1.208 30 N HN 0.370 nan 8.380 nan 0.000 0.532 31 K N -0.088 120.297 120.400 -0.025 0.000 2.089 31 K HA -0.209 3.615 4.320 -0.828 0.000 0.210 31 K C 2.225 178.770 176.600 -0.092 0.000 1.048 31 K CA 2.259 58.519 56.287 -0.046 0.000 0.926 31 K CB -1.489 30.979 32.500 -0.053 0.000 0.714 31 K HN 0.693 nan 8.250 nan 0.000 0.448 32 S N -0.108 115.541 115.700 -0.084 0.000 2.355 32 S HA -0.098 3.876 4.470 -0.828 0.000 0.222 32 S C 2.410 176.969 174.600 -0.069 0.000 1.031 32 S CA 1.878 60.020 58.200 -0.096 0.000 0.993 32 S CB -0.369 62.791 63.200 -0.067 0.000 0.859 32 S HN 0.793 nan 8.310 nan 0.000 0.453 33 E N 1.047 121.223 120.200 -0.041 0.000 2.106 33 E HA 0.013 3.866 4.350 -0.828 0.000 0.192 33 E C 1.946 178.515 176.600 -0.052 0.000 0.984 33 E CA 1.348 57.739 56.400 -0.014 0.000 0.806 33 E CB -1.098 28.587 29.700 -0.024 0.000 0.750 33 E HN 0.555 nan 8.360 nan 0.000 0.458 34 L N 0.320 121.518 121.223 -0.043 0.000 2.141 34 L HA 0.004 3.847 4.340 -0.828 0.000 0.209 34 L C 2.375 179.264 176.870 0.032 0.000 1.094 34 L CA 2.243 57.077 54.840 -0.010 0.000 0.763 34 L CB -0.046 42.033 42.059 0.033 0.000 0.908 34 L HN 0.257 nan 8.230 nan 0.000 0.437 35 K N -0.099 120.286 120.400 -0.024 0.000 2.026 35 K HA -0.215 3.608 4.320 -0.828 0.000 0.208 35 K C 1.962 178.562 176.600 0.001 0.000 1.048 35 K CA 1.904 58.158 56.287 -0.055 0.000 0.929 35 K CB -0.069 32.182 32.500 -0.415 0.000 0.713 35 K HN 0.507 nan 8.250 nan 0.000 0.439 36 E N 0.833 120.991 120.200 -0.071 0.000 2.031 36 E HA -0.202 3.652 4.350 -0.828 0.000 0.193 36 E C 2.161 178.563 176.600 -0.330 0.000 0.994 36 E CA 1.208 57.555 56.400 -0.087 0.000 0.800 36 E CB -0.153 29.580 29.700 0.054 0.000 0.752 36 E HN 0.249 nan 8.360 nan 0.000 0.447 37 L N 0.852 121.683 121.223 -0.653 0.000 1.989 37 L HA -0.248 3.595 4.340 -0.828 0.000 0.211 37 L C 2.282 179.007 176.870 -0.241 0.000 1.071 37 L CA 1.333 55.660 54.840 -0.855 0.000 0.749 37 L CB -0.140 41.564 42.059 -0.592 0.000 0.890 37 L HN 0.159 nan 8.230 nan 0.000 0.431 38 L N -0.928 120.283 121.223 -0.020 0.000 2.046 38 L HA -0.210 3.633 4.340 -0.828 0.000 0.208 38 L C 2.488 179.430 176.870 0.119 0.000 1.077 38 L CA 1.801 56.718 54.840 0.129 0.000 0.747 38 L CB -0.850 41.345 42.059 0.227 0.000 0.896 38 L HN 0.283 nan 8.230 nan 0.000 0.432 39 T N -0.965 113.659 114.554 0.116 0.000 2.708 39 T HA -0.180 3.674 4.350 -0.828 0.000 0.266 39 T C 2.105 176.850 174.700 0.075 0.000 1.037 39 T CA 1.256 63.424 62.100 0.114 0.000 1.146 39 T CB -0.120 68.822 68.868 0.122 0.000 0.865 39 T HN 0.224 nan 8.240 nan 0.000 0.435 40 R N 0.208 120.735 120.500 0.045 0.000 2.127 40 R HA 0.047 3.890 4.340 -0.828 0.000 0.217 40 R C 2.090 178.441 176.300 0.086 0.000 1.074 40 R CA 0.824 56.972 56.100 0.081 0.000 0.991 40 R CB 0.213 30.602 30.300 0.148 0.000 0.895 40 R HN 0.309 nan 8.270 nan 0.000 0.450 41 E N -0.925 119.309 120.200 0.056 0.000 2.413 41 E HA 0.062 3.915 4.350 -0.828 0.000 0.203 41 E C 0.104 176.752 176.600 0.080 0.000 0.957 41 E CA 0.293 56.744 56.400 0.085 0.000 0.950 41 E CB 0.967 30.726 29.700 0.099 0.000 0.957 41 E HN -0.021 nan 8.360 nan 0.000 0.497 42 L N 2.677 123.954 121.223 0.090 0.000 3.059 42 L HA 0.232 4.075 4.340 -0.828 0.000 0.298 42 L C -1.773 175.182 176.870 0.141 0.000 1.304 42 L CA -0.538 54.368 54.840 0.109 0.000 0.855 42 L CB 0.596 42.728 42.059 0.122 0.000 1.266 42 L HN 0.041 nan 8.230 nan 0.000 0.572 43 P HA -0.116 nan 4.420 nan 0.000 0.219 43 P C 1.568 178.911 177.300 0.072 0.000 1.146 43 P CA 1.103 64.253 63.100 0.082 0.000 0.808 43 P CB 0.387 32.123 31.700 0.060 0.000 0.779 44 S N -0.946 114.802 115.700 0.080 0.000 2.423 44 S HA -0.093 3.881 4.470 -0.828 0.000 0.231 44 S C 1.553 176.207 174.600 0.090 0.000 1.014 44 S CA 0.645 58.883 58.200 0.063 0.000 0.965 44 S CB -0.972 62.259 63.200 0.051 0.000 0.785 44 S HN 0.134 nan 8.310 nan 0.000 0.495 45 F N 2.589 122.534 119.950 -0.009 0.000 2.128 45 F HA 0.046 4.082 4.527 -0.819 0.000 0.295 45 F C 2.348 178.137 175.800 -0.018 0.000 1.100 45 F CA 1.322 59.321 58.000 -0.003 0.000 1.260 45 F CB -0.574 38.445 39.000 0.032 0.000 1.009 45 F HN 0.141 nan 8.300 nan 0.000 0.476 46 L N 0.128 121.308 121.223 -0.072 0.000 2.270 46 L HA 0.474 4.317 4.340 -0.828 0.000 0.210 46 L C 1.471 178.235 176.870 -0.178 0.000 1.104 46 L CA 0.818 55.519 54.840 -0.231 0.000 0.804 46 L CB -1.902 40.087 42.059 -0.118 0.000 0.937 46 L HN 0.681 nan 8.230 nan 0.000 0.450 47 G N -0.808 107.941 108.800 -0.084 0.000 3.000 47 G HA2 0.290 3.753 3.960 -0.828 0.000 0.686 47 G HA3 0.290 3.753 3.960 -0.828 0.000 0.686 47 G C 0.090 174.972 174.900 -0.031 0.000 1.114 47 G CA 0.460 45.527 45.100 -0.055 0.000 0.902 47 G HN 1.944 nan 8.290 nan 0.000 0.564 48 K N 2.336 122.735 120.400 -0.002 0.000 2.552 48 K HA 0.532 4.355 4.320 -0.828 0.000 0.276 48 K C 1.388 178.005 176.600 0.028 0.000 0.960 48 K CA 1.449 57.749 56.287 0.022 0.000 0.961 48 K CB 0.071 32.585 32.500 0.022 0.000 0.902 48 K HN 2.367 nan 8.250 nan 0.000 0.515 49 R N 0.829 121.364 120.500 0.059 0.000 2.884 49 R HA -0.153 3.691 4.340 -0.828 0.000 0.251 49 R C -0.777 175.566 176.300 0.071 0.000 0.870 49 R CA 0.923 57.067 56.100 0.073 0.000 0.647 49 R CB -2.098 28.230 30.300 0.046 0.000 1.415 49 R HN 0.801 nan 8.270 nan 0.000 0.513 50 T N 2.350 116.969 114.554 0.109 0.000 2.889 50 T HA 0.112 3.966 4.350 -0.828 0.000 0.291 50 T C 0.366 175.178 174.700 0.186 0.000 0.995 50 T CA -0.214 61.923 62.100 0.062 0.000 1.092 50 T CB 1.079 69.862 68.868 -0.141 0.000 0.954 50 T HN 0.563 nan 8.240 nan 0.000 0.506 51 D N 1.734 122.202 120.400 0.114 0.000 2.380 51 D HA 0.027 4.170 4.640 -0.828 0.000 0.254 51 D C 0.955 177.393 176.300 0.230 0.000 1.288 51 D CA -0.363 53.716 54.000 0.132 0.000 1.008 51 D CB 0.664 41.503 40.800 0.064 0.000 1.099 51 D HN 0.628 nan 8.370 nan 0.000 0.537 52 E N -0.822 119.469 120.200 0.152 0.000 2.170 52 E HA -0.013 3.840 4.350 -0.828 0.000 0.191 52 E C 1.956 178.647 176.600 0.151 0.000 0.981 52 E CA 0.593 57.085 56.400 0.154 0.000 0.830 52 E CB -0.096 29.637 29.700 0.055 0.000 0.775 52 E HN 0.548 nan 8.360 nan 0.000 0.470 53 A N 1.312 124.189 122.820 0.094 0.000 1.873 53 A HA -0.058 3.765 4.320 -0.828 0.000 0.215 53 A C 2.373 179.993 177.584 0.060 0.000 1.186 53 A CA 1.594 53.669 52.037 0.063 0.000 0.616 53 A CB -0.672 18.349 19.000 0.034 0.000 0.823 53 A HN 0.357 nan 8.150 nan 0.000 0.442 54 A N -1.494 121.349 122.820 0.039 0.000 1.972 54 A HA -0.017 3.807 4.320 -0.828 0.000 0.219 54 A C 2.000 179.566 177.584 -0.031 0.000 1.169 54 A CA 1.340 53.362 52.037 -0.026 0.000 0.635 54 A CB -0.716 18.228 19.000 -0.093 0.000 0.810 54 A HN 0.493 nan 8.150 nan 0.000 0.446 55 F N -0.487 119.455 119.950 -0.014 0.000 2.102 55 F HA -0.219 3.809 4.527 -0.831 0.000 0.298 55 F C 2.727 178.517 175.800 -0.016 0.000 1.105 55 F CA 1.858 59.852 58.000 -0.012 0.000 1.239 55 F CB -0.053 38.941 39.000 -0.011 0.000 0.991 55 F HN 0.255 nan 8.300 nan 0.000 0.474 56 Q N 1.105 121.021 119.800 0.194 0.000 2.084 56 Q HA -0.218 3.625 4.340 -0.828 0.000 0.202 56 Q C 2.030 178.066 176.000 0.060 0.000 0.978 56 Q CA 1.743 57.607 55.803 0.102 0.000 0.844 56 Q CB -0.395 28.385 28.738 0.069 0.000 0.898 56 Q HN 0.304 nan 8.270 nan 0.000 0.426 57 K N -0.798 119.628 120.400 0.043 0.000 2.097 57 K HA -0.099 3.725 4.320 -0.828 0.000 0.206 57 K C 1.885 178.491 176.600 0.010 0.000 1.049 57 K CA 0.954 57.252 56.287 0.018 0.000 0.933 57 K CB -0.077 32.426 32.500 0.004 0.000 0.717 57 K HN 0.230 nan 8.250 nan 0.000 0.442 58 L N 0.380 121.605 121.223 0.004 0.000 2.023 58 L HA -0.141 3.702 4.340 -0.828 0.000 0.205 58 L C 2.485 179.337 176.870 -0.031 0.000 1.073 58 L CA 1.267 56.095 54.840 -0.021 0.000 0.745 58 L CB -0.700 41.333 42.059 -0.044 0.000 0.900 58 L HN 0.377 nan 8.230 nan 0.000 0.435 59 M N -0.267 119.345 119.600 0.019 0.000 2.143 59 M HA -0.236 3.748 4.480 -0.828 0.000 0.258 59 M C 2.501 178.803 176.300 0.003 0.000 1.071 59 M CA 2.054 57.364 55.300 0.016 0.000 1.088 59 M CB -0.710 31.924 32.600 0.056 0.000 1.360 59 M HN 0.142 nan 8.290 nan 0.000 0.404 60 S N -0.188 115.518 115.700 0.011 0.000 2.368 60 S HA -0.129 3.845 4.470 -0.828 0.000 0.224 60 S C 1.833 176.434 174.600 0.002 0.000 1.029 60 S CA 1.650 59.855 58.200 0.010 0.000 0.988 60 S CB -0.393 62.815 63.200 0.014 0.000 0.838 60 S HN 0.655 nan 8.310 nan 0.000 0.462 61 N N 1.481 120.178 118.700 -0.006 0.000 2.166 61 N HA 0.031 4.274 4.740 -0.828 0.000 0.186 61 N C 1.706 177.207 175.510 -0.016 0.000 1.019 61 N CA 1.169 54.216 53.050 -0.005 0.000 0.856 61 N CB -0.492 37.996 38.487 0.002 0.000 0.993 61 N HN 0.438 nan 8.380 nan 0.000 0.426 62 L N -0.182 121.011 121.223 -0.051 0.000 2.131 62 L HA -0.011 3.832 4.340 -0.828 0.000 0.206 62 L C 0.404 177.269 176.870 -0.007 0.000 1.087 62 L CA 0.578 55.384 54.840 -0.057 0.000 0.767 62 L CB -0.448 41.521 42.059 -0.150 0.000 0.917 62 L HN -0.004 nan 8.230 nan 0.000 0.441 63 D N 0.352 120.752 120.400 0.001 0.000 2.551 63 D HA 0.009 4.152 4.640 -0.828 0.000 0.223 63 D C 1.371 177.684 176.300 0.021 0.000 1.144 63 D CA 0.023 54.036 54.000 0.021 0.000 1.025 63 D CB 0.509 41.324 40.800 0.024 0.000 1.085 63 D HN 0.108 nan 8.370 nan 0.000 0.506 64 S N 2.090 117.803 115.700 0.022 0.000 2.428 64 S HA -0.179 3.795 4.470 -0.828 0.000 0.230 64 S C 1.583 176.196 174.600 0.022 0.000 1.014 64 S CA 0.228 58.440 58.200 0.019 0.000 0.957 64 S CB -0.232 62.978 63.200 0.017 0.000 0.784 64 S HN 0.547 nan 8.310 nan 0.000 0.499 65 N N 1.192 119.909 118.700 0.028 0.000 2.336 65 N HA 0.001 4.245 4.740 -0.828 0.000 0.189 65 N C -0.163 175.364 175.510 0.028 0.000 1.113 65 N CA 0.047 53.114 53.050 0.029 0.000 0.858 65 N CB -0.484 38.024 38.487 0.034 0.000 0.970 65 N HN 0.148 nan 8.380 nan 0.000 0.471 66 R N 0.582 121.099 120.500 0.027 0.000 3.525 66 R HA -0.138 3.706 4.340 -0.828 0.000 0.276 66 R C -0.366 175.950 176.300 0.027 0.000 1.116 66 R CA 1.121 57.235 56.100 0.025 0.000 0.745 66 R CB -2.671 27.641 30.300 0.020 0.000 1.185 66 R HN 0.617 nan 8.270 nan 0.000 0.454 67 D N -0.636 119.784 120.400 0.034 0.000 2.358 67 D HA 0.037 4.181 4.640 -0.828 0.000 0.224 67 D C 0.454 176.775 176.300 0.035 0.000 1.123 67 D CA 0.027 54.049 54.000 0.036 0.000 0.833 67 D CB -0.180 40.647 40.800 0.045 0.000 0.946 67 D HN 0.530 nan 8.370 nan 0.000 0.505 68 N N 0.131 118.850 118.700 0.031 0.000 2.828 68 N HA -0.169 4.074 4.740 -0.828 0.000 0.248 68 N C -0.985 174.544 175.510 0.031 0.000 1.044 68 N CA 0.875 53.941 53.050 0.026 0.000 0.851 68 N CB -0.254 38.245 38.487 0.020 0.000 1.136 68 N HN 0.485 nan 8.380 nan 0.000 0.572 69 E N -0.411 119.816 120.200 0.045 0.000 2.429 69 E HA 0.419 4.272 4.350 -0.828 0.000 0.276 69 E C -0.951 175.700 176.600 0.085 0.000 0.953 69 E CA -0.815 55.620 56.400 0.058 0.000 0.787 69 E CB 2.411 32.150 29.700 0.064 0.000 1.307 69 E HN -0.042 nan 8.360 nan 0.000 0.458 70 V N 2.631 122.613 119.914 0.113 0.000 2.311 70 V HA 0.102 3.726 4.120 -0.828 0.000 0.275 70 V C -0.339 175.931 176.094 0.292 0.000 1.022 70 V CA -0.587 61.814 62.300 0.168 0.000 0.830 70 V CB 0.604 32.529 31.823 0.169 0.000 1.012 70 V HN 0.659 nan 8.190 nan 0.000 0.452 71 D N 2.790 123.339 120.400 0.248 0.000 2.411 71 D HA 0.103 4.246 4.640 -0.828 0.000 0.251 71 D C 1.001 177.395 176.300 0.156 0.000 1.201 71 D CA -0.605 53.573 54.000 0.297 0.000 0.996 71 D CB 0.686 41.603 40.800 0.195 0.000 1.101 71 D HN 0.249 nan 8.370 nan 0.000 0.504 72 F N -0.498 119.307 119.950 -0.241 0.000 2.161 72 F HA -0.166 4.359 4.527 -0.004 0.000 0.300 72 F C 2.321 177.990 175.800 -0.218 0.000 1.089 72 F CA 1.706 59.269 58.000 -0.728 0.000 1.282 72 F CB -0.140 38.441 39.000 -0.698 0.000 1.010 72 F HN 0.467 nan 8.300 nan 0.000 0.485 73 Q N 0.157 119.930 119.800 -0.045 0.000 2.084 73 Q HA -0.208 3.635 4.340 -0.828 0.000 0.202 73 Q C 2.378 178.321 176.000 -0.094 0.000 0.978 73 Q CA 2.172 57.935 55.803 -0.067 0.000 0.844 73 Q CB -0.296 28.457 28.738 0.025 0.000 0.898 73 Q HN 0.613 nan 8.270 nan 0.000 0.426 74 E N 0.015 120.204 120.200 -0.018 0.000 2.110 74 E HA -0.240 3.613 4.350 -0.828 0.000 0.193 74 E C 1.453 178.070 176.600 0.028 0.000 0.988 74 E CA 1.346 57.756 56.400 0.017 0.000 0.804 74 E CB -1.175 28.561 29.700 0.060 0.000 0.745 74 E HN 0.646 nan 8.360 nan 0.000 0.458 75 Y N 0.368 120.581 120.300 -0.146 0.000 2.128 75 Y HA -0.238 3.794 4.550 -0.864 0.000 0.284 75 Y C 2.604 178.371 175.900 -0.222 0.000 1.154 75 Y CA 1.772 59.795 58.100 -0.128 0.000 1.149 75 Y CB -0.795 37.501 38.460 -0.272 0.000 0.976 75 Y HN 0.348 nan 8.280 nan 0.000 0.505 76 C N -0.838 118.169 119.300 -0.488 0.000 2.413 76 C HA -0.179 3.784 4.460 -0.828 0.000 0.276 76 C C 2.827 177.632 174.990 -0.308 0.000 1.248 76 C CA 1.143 59.862 59.018 -0.499 0.000 1.742 76 C CB -1.317 26.168 27.740 -0.425 0.000 2.017 76 C HN 0.527 nan 8.230 nan 0.000 0.481 77 V N 0.695 120.502 119.914 -0.179 0.000 2.287 77 V HA -0.251 3.372 4.120 -0.828 0.000 0.248 77 V C 2.136 178.186 176.094 -0.075 0.000 1.053 77 V CA 2.468 64.710 62.300 -0.097 0.000 1.027 77 V CB -0.888 30.913 31.823 -0.037 0.000 0.646 77 V HN 0.532 nan 8.190 nan 0.000 0.447 78 F N 0.508 120.318 119.950 -0.233 0.000 2.095 78 F HA -0.197 3.828 4.527 -0.837 0.000 0.298 78 F C 2.053 177.653 175.800 -0.333 0.000 1.104 78 F CA 1.648 59.494 58.000 -0.257 0.000 1.232 78 F CB -0.563 38.292 39.000 -0.241 0.000 0.987 78 F HN 0.037 nan 8.300 nan 0.000 0.475 79 L N -0.705 120.107 121.223 -0.686 0.000 2.017 79 L HA -0.230 3.614 4.340 -0.828 0.000 0.208 79 L C 2.585 179.186 176.870 -0.449 0.000 1.073 79 L CA 1.463 55.866 54.840 -0.728 0.000 0.745 79 L CB -1.147 40.503 42.059 -0.682 0.000 0.894 79 L HN 0.087 nan 8.230 nan 0.000 0.432 80 S N -0.697 114.814 115.700 -0.315 0.000 2.372 80 S HA -0.306 3.668 4.470 -0.828 0.000 0.227 80 S C 2.171 176.667 174.600 -0.172 0.000 1.044 80 S CA 1.704 59.784 58.200 -0.200 0.000 1.050 80 S CB -0.701 62.413 63.200 -0.144 0.000 0.901 80 S HN 0.527 nan 8.310 nan 0.000 0.447 81 C N 1.529 120.726 119.300 -0.171 0.000 2.393 81 C HA -0.134 3.830 4.460 -0.828 0.000 0.276 81 C C 2.439 177.343 174.990 -0.142 0.000 1.215 81 C CA 0.924 59.875 59.018 -0.111 0.000 1.743 81 C CB -1.508 26.209 27.740 -0.039 0.000 2.044 81 C HN 0.607 nan 8.230 nan 0.000 0.464 82 I N 1.125 121.517 120.570 -0.297 0.000 2.163 82 I HA -0.232 3.442 4.170 -0.828 0.000 0.243 82 I C 2.809 178.833 176.117 -0.154 0.000 1.085 82 I CA 1.800 62.938 61.300 -0.270 0.000 1.347 82 I CB -0.681 37.016 38.000 -0.504 0.000 1.044 82 I HN 0.432 nan 8.210 nan 0.000 0.408 83 A N 0.612 123.329 122.820 -0.172 0.000 1.908 83 A HA -0.237 3.587 4.320 -0.828 0.000 0.218 83 A C 2.334 179.895 177.584 -0.038 0.000 1.181 83 A CA 1.562 53.541 52.037 -0.098 0.000 0.627 83 A CB -0.467 18.464 19.000 -0.114 0.000 0.818 83 A HN 0.291 nan 8.150 nan 0.000 0.445 84 M N -1.885 117.688 119.600 -0.045 0.000 2.082 84 M HA -0.177 3.807 4.480 -0.828 0.000 0.258 84 M C 2.245 178.562 176.300 0.029 0.000 1.069 84 M CA 1.803 57.099 55.300 -0.006 0.000 1.102 84 M CB -1.225 31.369 32.600 -0.011 0.000 1.336 84 M HN 0.434 nan 8.290 nan 0.000 0.404 85 M N 0.038 119.650 119.600 0.021 0.000 2.065 85 M HA -0.198 3.785 4.480 -0.828 0.000 0.259 85 M C 2.485 178.833 176.300 0.080 0.000 1.071 85 M CA 1.911 57.241 55.300 0.050 0.000 1.109 85 M CB -0.930 31.698 32.600 0.047 0.000 1.313 85 M HN 0.354 nan 8.290 nan 0.000 0.408 86 C N -0.129 119.212 119.300 0.068 0.000 2.413 86 C HA -0.156 3.808 4.460 -0.828 0.000 0.276 86 C C 2.534 177.674 174.990 0.250 0.000 1.248 86 C CA 1.457 60.541 59.018 0.110 0.000 1.742 86 C CB -1.705 26.078 27.740 0.072 0.000 2.017 86 C HN 0.706 nan 8.230 nan 0.000 0.481 87 N N 1.023 119.851 118.700 0.214 0.000 2.205 87 N HA -0.141 4.102 4.740 -0.828 0.000 0.186 87 N C 1.663 177.345 175.510 0.287 0.000 1.015 87 N CA 1.368 54.581 53.050 0.271 0.000 0.862 87 N CB -0.297 38.258 38.487 0.114 0.000 0.986 87 N HN 0.471 nan 8.380 nan 0.000 0.429 88 E N -0.338 119.977 120.200 0.192 0.000 2.118 88 E HA -0.204 3.650 4.350 -0.828 0.000 0.195 88 E C 1.698 178.387 176.600 0.148 0.000 0.992 88 E CA 0.639 57.121 56.400 0.138 0.000 0.804 88 E CB -0.540 29.215 29.700 0.093 0.000 0.741 88 E HN 0.590 nan 8.360 nan 0.000 0.458 89 F N 0.498 120.458 119.950 0.018 0.000 2.161 89 F HA -0.216 3.814 4.527 -0.827 0.000 0.300 89 F C 1.943 177.657 175.800 -0.143 0.000 1.089 89 F CA 1.259 59.197 58.000 -0.103 0.000 1.282 89 F CB -0.274 38.596 39.000 -0.216 0.000 1.010 89 F HN -0.116 nan 8.300 nan 0.000 0.485 90 F N 0.936 121.013 119.950 0.213 0.000 2.407 90 F HA -0.016 4.015 4.527 -0.827 0.000 0.299 90 F C 1.410 177.180 175.800 -0.050 0.000 1.097 90 F CA 0.770 58.822 58.000 0.085 0.000 1.422 90 F CB -0.431 38.666 39.000 0.162 0.000 1.067 90 F HN 0.121 nan 8.300 nan 0.000 0.539 91 E N 0.000 120.266 120.200 0.111 0.000 2.725 91 E HA 0.000 3.853 4.350 -0.828 0.000 0.291 91 E CA 0.000 56.423 56.400 0.038 0.000 0.976 91 E CB 0.000 29.734 29.700 0.056 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440