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 3nmi_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 0.000 177.578 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 D N 0.236 120.635 120.400 -0.002 0.000 2.411 2 D HA 0.381 5.020 4.640 -0.002 0.000 0.251 2 D C 1.280 177.587 176.300 0.012 0.000 1.201 2 D CA -0.575 53.427 54.000 0.003 0.000 0.996 2 D CB 0.310 41.114 40.800 0.007 0.000 1.101 2 D HN 0.402 nan 8.370 nan 0.000 0.504 3 L N -0.417 120.823 121.223 0.028 0.000 2.013 3 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 3 L C 2.326 179.236 176.870 0.066 0.000 1.073 3 L CA 1.791 56.666 54.840 0.060 0.000 0.753 3 L CB -0.320 41.805 42.059 0.109 0.000 0.890 3 L HN 0.506 nan 8.230 nan 0.000 0.432 4 E N -0.183 120.048 120.200 0.052 0.000 2.058 4 E HA -0.279 4.069 4.350 -0.002 0.000 0.194 4 E C 1.701 178.324 176.600 0.038 0.000 0.997 4 E CA 1.870 58.297 56.400 0.045 0.000 0.801 4 E CB -0.088 29.630 29.700 0.029 0.000 0.746 4 E HN 0.536 nan 8.360 nan 0.000 0.450 5 D N 0.218 120.634 120.400 0.027 0.000 2.104 5 D HA -0.152 4.486 4.640 -0.002 0.000 0.194 5 D C 1.696 178.011 176.300 0.024 0.000 0.994 5 D CA 1.120 55.132 54.000 0.020 0.000 0.830 5 D CB -0.057 40.749 40.800 0.010 0.000 0.959 5 D HN 0.081 nan 8.370 nan 0.000 0.452 6 N N -0.226 118.487 118.700 0.022 0.000 2.244 6 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 6 N C 1.641 177.185 175.510 0.055 0.000 1.016 6 N CA 0.736 53.797 53.050 0.018 0.000 0.866 6 N CB -0.101 38.375 38.487 -0.019 0.000 0.980 6 N HN 0.223 nan 8.380 nan 0.000 0.430 7 M N 0.943 120.592 119.600 0.083 0.000 2.132 7 M HA -0.061 4.417 4.480 -0.002 0.000 0.263 7 M C 2.082 178.432 176.300 0.083 0.000 1.065 7 M CA 0.964 56.335 55.300 0.118 0.000 1.122 7 M CB -1.026 31.656 32.600 0.137 0.000 1.365 7 M HN 0.248 nan 8.290 nan 0.000 0.411 8 E N -0.099 120.135 120.200 0.056 0.000 2.085 8 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 8 E C 1.648 178.271 176.600 0.039 0.000 0.994 8 E CA 1.932 58.357 56.400 0.041 0.000 0.801 8 E CB 0.160 29.877 29.700 0.029 0.000 0.743 8 E HN 0.421 nan 8.360 nan 0.000 0.453 9 T N 1.357 115.932 114.554 0.036 0.000 2.746 9 T HA -0.130 4.218 4.350 -0.002 0.000 0.267 9 T C 1.900 176.623 174.700 0.038 0.000 1.039 9 T CA 1.226 63.344 62.100 0.030 0.000 1.142 9 T CB -0.191 68.690 68.868 0.021 0.000 0.866 9 T HN 0.149 nan 8.240 nan 0.000 0.444 10 L N 0.940 122.195 121.223 0.054 0.000 2.017 10 L HA -0.129 4.209 4.340 -0.002 0.000 0.208 10 L C 2.627 179.531 176.870 0.056 0.000 1.073 10 L CA 1.346 56.224 54.840 0.062 0.000 0.745 10 L CB -0.574 41.541 42.059 0.094 0.000 0.894 10 L HN 0.242 nan 8.230 nan 0.000 0.432 11 N N -0.099 118.640 118.700 0.064 0.000 2.084 11 N HA -0.202 4.537 4.740 -0.002 0.000 0.190 11 N C 1.511 177.044 175.510 0.038 0.000 1.030 11 N CA 1.492 54.575 53.050 0.056 0.000 0.849 11 N CB -0.021 38.502 38.487 0.061 0.000 1.012 11 N HN 0.174 nan 8.380 nan 0.000 0.423 12 D N -0.110 120.310 120.400 0.033 0.000 2.123 12 D HA -0.117 4.521 4.640 -0.002 0.000 0.196 12 D C 1.361 177.674 176.300 0.021 0.000 0.992 12 D CA 0.868 54.883 54.000 0.024 0.000 0.833 12 D CB -0.403 40.410 40.800 0.021 0.000 0.954 12 D HN 0.365 nan 8.370 nan 0.000 0.455 13 N N 0.154 118.868 118.700 0.023 0.000 2.354 13 N HA -0.070 4.669 4.740 -0.002 0.000 0.179 13 N C 1.798 177.319 175.510 0.018 0.000 1.021 13 N CA 0.044 53.105 53.050 0.019 0.000 0.887 13 N CB 0.056 38.554 38.487 0.018 0.000 0.974 13 N HN 0.111 nan 8.380 nan 0.000 0.437 14 L N 2.257 123.494 121.223 0.022 0.000 2.046 14 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 14 L C 2.027 178.907 176.870 0.016 0.000 1.077 14 L CA 1.671 56.522 54.840 0.019 0.000 0.747 14 L CB -0.444 41.630 42.059 0.024 0.000 0.896 14 L HN -0.027 nan 8.230 nan 0.000 0.432 15 K N -1.332 119.079 120.400 0.018 0.000 2.026 15 K HA -0.143 4.175 4.320 -0.002 0.000 0.208 15 K C 1.943 178.549 176.600 0.012 0.000 1.048 15 K CA 1.623 57.919 56.287 0.015 0.000 0.929 15 K CB -0.430 32.080 32.500 0.016 0.000 0.713 15 K HN 0.204 nan 8.250 nan 0.000 0.439 16 V N 1.973 121.894 119.914 0.012 0.000 2.380 16 V HA -0.270 3.848 4.120 -0.002 0.000 0.251 16 V C 2.173 178.272 176.094 0.008 0.000 1.063 16 V CA 1.711 64.016 62.300 0.009 0.000 1.055 16 V CB -0.460 31.368 31.823 0.009 0.000 0.657 16 V HN 0.294 nan 8.190 nan 0.000 0.455 17 I N -0.359 120.217 120.570 0.009 0.000 2.252 17 I HA -0.229 3.939 4.170 -0.002 0.000 0.245 17 I C 2.508 178.628 176.117 0.006 0.000 1.102 17 I CA 1.562 62.866 61.300 0.007 0.000 1.385 17 I CB -0.369 37.635 38.000 0.007 0.000 1.064 17 I HN 0.365 nan 8.210 nan 0.000 0.414 18 E N 0.866 121.070 120.200 0.007 0.000 2.106 18 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 18 E C 1.771 178.374 176.600 0.005 0.000 0.984 18 E CA 1.055 57.459 56.400 0.006 0.000 0.806 18 E CB 0.058 29.762 29.700 0.007 0.000 0.750 18 E HN 0.408 nan 8.360 nan 0.000 0.458 19 K N 0.269 120.673 120.400 0.006 0.000 2.404 19 K HA 0.203 4.522 4.320 -0.002 0.000 0.194 19 K C 0.222 176.825 176.600 0.004 0.000 1.023 19 K CA -0.206 56.084 56.287 0.005 0.000 1.094 19 K CB 0.782 33.285 32.500 0.006 0.000 0.841 19 K HN -0.007 nan 8.250 nan 0.000 0.523 20 A N 1.440 124.263 122.820 0.004 0.000 2.425 20 A HA 0.004 4.323 4.320 -0.002 0.000 0.242 20 A C 0.321 177.907 177.584 0.003 0.000 1.077 20 A CA -0.114 51.925 52.037 0.004 0.000 0.781 20 A CB 0.301 19.303 19.000 0.004 0.000 1.020 20 A HN 0.096 nan 8.150 nan 0.000 0.494 21 D N -0.056 120.346 120.400 0.003 0.000 2.259 21 D HA 0.018 4.657 4.640 -0.002 0.000 0.216 21 D C 0.130 176.432 176.300 0.002 0.000 0.961 21 D CA 1.350 55.352 54.000 0.002 0.000 0.878 21 D CB 0.034 40.835 40.800 0.002 0.000 1.009 21 D HN 0.795 nan 8.370 nan 0.000 0.490 22 N N -1.003 117.699 118.700 0.002 0.000 2.469 22 N HA 0.452 5.191 4.740 -0.002 0.000 0.286 22 N C 0.378 175.890 175.510 0.002 0.000 1.275 22 N CA -0.505 52.546 53.050 0.002 0.000 0.790 22 N CB 1.114 39.602 38.487 0.002 0.000 1.446 22 N HN -0.170 nan 8.380 nan 0.000 0.501 23 A N -0.289 122.532 122.820 0.002 0.000 2.024 23 A HA 0.019 4.338 4.320 -0.002 0.000 0.220 23 A C 2.010 179.595 177.584 0.002 0.000 1.164 23 A CA 1.952 53.990 52.037 0.002 0.000 0.643 23 A CB -1.442 17.559 19.000 0.001 0.000 0.806 23 A HN 0.828 nan 8.150 nan 0.000 0.451 24 A N -0.789 122.032 122.820 0.002 0.000 1.897 24 A HA -0.158 4.160 4.320 -0.002 0.000 0.215 24 A C 2.093 179.678 177.584 0.002 0.000 1.181 24 A CA 1.451 53.489 52.037 0.002 0.000 0.620 24 A CB -0.543 18.458 19.000 0.002 0.000 0.821 24 A HN 0.611 nan 8.150 nan 0.000 0.443 25 Q N -0.484 119.318 119.800 0.003 0.000 2.135 25 Q HA -0.146 4.192 4.340 -0.002 0.000 0.204 25 Q C 2.095 178.098 176.000 0.004 0.000 0.981 25 Q CA 1.803 57.608 55.803 0.003 0.000 0.856 25 Q CB -0.317 28.424 28.738 0.004 0.000 0.902 25 Q HN 0.505 nan 8.270 nan 0.000 0.425 26 V N 0.713 120.629 119.914 0.004 0.000 2.407 26 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 26 V C 2.027 178.123 176.094 0.004 0.000 1.041 26 V CA 1.438 63.740 62.300 0.004 0.000 1.040 26 V CB -0.312 31.513 31.823 0.003 0.000 0.671 26 V HN 0.257 nan 8.190 nan 0.000 0.455 27 K N 0.027 120.429 120.400 0.003 0.000 2.026 27 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 27 K C 1.915 178.517 176.600 0.003 0.000 1.048 27 K CA 1.894 58.183 56.287 0.003 0.000 0.929 27 K CB -0.308 32.193 32.500 0.002 0.000 0.713 27 K HN 0.437 nan 8.250 nan 0.000 0.439 28 D N 0.533 120.935 120.400 0.003 0.000 2.117 28 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 28 D C 1.809 178.112 176.300 0.005 0.000 0.987 28 D CA 1.318 55.320 54.000 0.004 0.000 0.829 28 D CB -0.293 40.509 40.800 0.003 0.000 0.961 28 D HN 0.200 nan 8.370 nan 0.000 0.460 29 A N 0.833 123.656 122.820 0.006 0.000 1.865 29 A HA -0.160 4.158 4.320 -0.002 0.000 0.217 29 A C 2.393 179.982 177.584 0.009 0.000 1.191 29 A CA 1.142 53.184 52.037 0.008 0.000 0.623 29 A CB -0.971 18.034 19.000 0.009 0.000 0.826 29 A HN 0.216 nan 8.150 nan 0.000 0.444 30 L N -0.706 120.521 121.223 0.008 0.000 2.043 30 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 30 L C 2.826 179.701 176.870 0.007 0.000 1.075 30 L CA 1.930 56.774 54.840 0.008 0.000 0.752 30 L CB -1.043 41.019 42.059 0.006 0.000 0.891 30 L HN 0.378 nan 8.230 nan 0.000 0.432 31 T N -0.512 114.045 114.554 0.005 0.000 2.720 31 T HA -0.207 4.141 4.350 -0.002 0.000 0.268 31 T C 1.899 176.601 174.700 0.004 0.000 1.037 31 T CA 1.438 63.540 62.100 0.004 0.000 1.144 31 T CB -0.089 68.780 68.868 0.002 0.000 0.864 31 T HN 0.328 nan 8.240 nan 0.000 0.444 32 K N 0.497 120.900 120.400 0.005 0.000 2.103 32 K HA 0.145 4.463 4.320 -0.002 0.000 0.204 32 K C 2.390 178.995 176.600 0.008 0.000 1.052 32 K CA 0.910 57.200 56.287 0.005 0.000 0.945 32 K CB -0.183 32.321 32.500 0.006 0.000 0.722 32 K HN 0.327 nan 8.250 nan 0.000 0.443 33 M N 0.354 119.962 119.600 0.013 0.000 2.108 33 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 33 M C 2.386 178.697 176.300 0.019 0.000 1.066 33 M CA 1.518 56.830 55.300 0.020 0.000 1.107 33 M CB -0.264 32.350 32.600 0.023 0.000 1.356 33 M HN 0.100 nan 8.290 nan 0.000 0.406 34 R N 0.355 120.862 120.500 0.012 0.000 2.081 34 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 34 R C 2.228 178.526 176.300 -0.003 0.000 1.131 34 R CA 1.665 57.770 56.100 0.009 0.000 0.960 34 R CB -0.271 30.033 30.300 0.006 0.000 0.856 34 R HN 0.390 nan 8.270 nan 0.000 0.436 35 A N 0.667 123.483 122.820 -0.007 0.000 1.877 35 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 35 A C 2.328 179.893 177.584 -0.032 0.000 1.186 35 A CA 1.766 53.792 52.037 -0.018 0.000 0.620 35 A CB -0.746 18.246 19.000 -0.013 0.000 0.822 35 A HN 0.496 nan 8.150 nan 0.000 0.443 36 A N -0.206 122.600 122.820 -0.023 0.000 1.933 36 A HA 0.144 4.463 4.320 -0.002 0.000 0.218 36 A C 2.497 180.034 177.584 -0.079 0.000 1.175 36 A CA 2.156 54.172 52.037 -0.035 0.000 0.628 36 A CB -1.000 17.998 19.000 -0.003 0.000 0.814 36 A HN 1.064 nan 8.150 nan 0.000 0.444 37 A N -0.255 122.542 122.820 -0.040 0.000 1.877 37 A HA -0.058 4.260 4.320 -0.002 0.000 0.216 37 A C 2.177 179.649 177.584 -0.187 0.000 1.186 37 A CA 1.523 53.536 52.037 -0.040 0.000 0.620 37 A CB -0.618 18.435 19.000 0.088 0.000 0.822 37 A HN 0.469 nan 8.150 nan 0.000 0.443 38 L N -0.808 120.352 121.223 -0.105 0.000 2.093 38 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 38 L C 2.354 179.129 176.870 -0.159 0.000 1.085 38 L CA 1.634 56.409 54.840 -0.109 0.000 0.755 38 L CB -0.486 41.541 42.059 -0.054 0.000 0.904 38 L HN 0.397 nan 8.230 nan 0.000 0.435 39 D N -0.079 120.230 120.400 -0.151 0.000 2.117 39 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 39 D C 2.155 178.320 176.300 -0.224 0.000 0.982 39 D CA 1.298 55.212 54.000 -0.142 0.000 0.828 39 D CB 0.181 40.925 40.800 -0.093 0.000 0.967 39 D HN 0.238 nan 8.370 nan 0.000 0.464 40 A N 0.214 122.803 122.820 -0.385 0.000 1.930 40 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 40 A C 2.113 179.230 177.584 -0.779 0.000 1.175 40 A CA 1.630 53.315 52.037 -0.587 0.000 0.627 40 A CB -0.825 17.652 19.000 -0.870 0.000 0.815 40 A HN 0.363 nan 8.150 nan 0.000 0.443 41 Q N -0.306 118.950 119.800 -0.907 0.000 2.325 41 Q HA -0.232 4.107 4.340 -0.002 0.000 0.211 41 Q C 1.167 177.092 176.000 -0.125 0.000 0.988 41 Q CA 1.943 57.448 55.803 -0.497 0.000 0.887 41 Q CB -0.077 28.530 28.738 -0.218 0.000 0.915 41 Q HN 0.687 nan 8.270 nan 0.000 0.440 42 K N -0.871 119.462 120.400 -0.112 0.000 2.358 42 K HA 0.257 4.576 4.320 -0.002 0.000 0.197 42 K C 0.067 176.681 176.600 0.024 0.000 1.025 42 K CA 0.193 56.468 56.287 -0.020 0.000 1.104 42 K CB 0.831 33.308 32.500 -0.039 0.000 0.855 42 K HN 0.112 nan 8.250 nan 0.000 0.531 43 A N 1.054 123.905 122.820 0.052 0.000 2.332 43 A HA 0.287 4.605 4.320 -0.002 0.000 0.258 43 A C -0.143 177.501 177.584 0.100 0.000 1.087 43 A CA -0.033 52.054 52.037 0.084 0.000 0.802 43 A CB 0.370 19.433 19.000 0.105 0.000 1.042 43 A HN 0.098 nan 8.150 nan 0.000 0.489 44 T N 4.303 118.850 114.554 -0.011 0.000 2.770 44 T HA 0.533 4.882 4.350 -0.002 0.000 0.297 44 T C -2.387 172.211 174.700 -0.170 0.000 0.997 44 T CA -0.714 61.307 62.100 -0.132 0.000 0.949 44 T CB 0.997 69.807 68.868 -0.097 0.000 0.941 44 T HN 0.616 nan 8.240 nan 0.000 0.457 45 P HA 0.303 nan 4.420 nan 0.000 0.276 45 P C -2.252 174.960 177.300 -0.148 0.000 1.252 45 P CA -1.715 61.255 63.100 -0.218 0.000 0.802 45 P CB 0.682 32.159 31.700 -0.373 0.000 1.035 46 P HA -0.127 nan 4.420 nan 0.000 0.216 46 P C 1.498 178.774 177.300 -0.040 0.000 1.153 46 P CA 1.928 65.005 63.100 -0.037 0.000 0.858 46 P CB -0.033 31.663 31.700 -0.008 0.000 0.789 47 K N -0.903 119.479 120.400 -0.030 0.000 2.283 47 K HA -0.019 4.300 4.320 -0.002 0.000 0.202 47 K C 1.297 177.882 176.600 -0.025 0.000 1.048 47 K CA 0.890 57.179 56.287 0.003 0.000 0.948 47 K CB -0.240 32.306 32.500 0.076 0.000 0.742 47 K HN 0.232 nan 8.250 nan 0.000 0.458 48 L N -0.248 120.914 121.223 -0.102 0.000 2.910 48 L HA 0.124 4.463 4.340 -0.002 0.000 0.252 48 L C 1.219 178.024 176.870 -0.108 0.000 1.195 48 L CA -0.063 54.699 54.840 -0.130 0.000 1.003 48 L CB 0.326 42.219 42.059 -0.277 0.000 1.328 48 L HN 0.061 nan 8.230 nan 0.000 0.540 49 E N 0.535 120.687 120.200 -0.079 0.000 2.150 49 E HA -0.174 4.174 4.350 -0.002 0.000 0.193 49 E C 0.765 177.339 176.600 -0.044 0.000 0.985 49 E CA 1.030 57.392 56.400 -0.062 0.000 0.814 49 E CB 0.330 30.003 29.700 -0.045 0.000 0.752 49 E HN 0.382 nan 8.360 nan 0.000 0.466 50 D N -0.021 120.359 120.400 -0.034 0.000 2.349 50 D HA 0.027 4.665 4.640 -0.002 0.000 0.214 50 D C 0.039 176.326 176.300 -0.021 0.000 1.063 50 D CA 0.182 54.168 54.000 -0.022 0.000 0.847 50 D CB 0.345 41.137 40.800 -0.014 0.000 0.933 50 D HN -0.091 nan 8.370 nan 0.000 0.513 51 K N 0.570 120.951 120.400 -0.031 0.000 2.118 51 K HA 0.194 4.512 4.320 -0.002 0.000 0.264 51 K C 0.086 176.670 176.600 -0.027 0.000 1.000 51 K CA -0.383 55.888 56.287 -0.027 0.000 0.929 51 K CB 1.151 33.629 32.500 -0.037 0.000 1.021 51 K HN -0.186 nan 8.250 nan 0.000 0.463 52 S N 2.856 118.546 115.700 -0.017 0.000 2.560 52 S HA 0.133 4.601 4.470 -0.002 0.000 0.284 52 S C -1.763 172.826 174.600 -0.018 0.000 1.327 52 S CA -0.975 57.217 58.200 -0.014 0.000 1.055 52 S CB 0.427 63.624 63.200 -0.005 0.000 0.868 52 S HN 0.478 nan 8.310 nan 0.000 0.506 53 P HA 0.076 nan 4.420 nan 0.000 0.230 53 P C 0.041 177.340 177.300 -0.001 0.000 1.158 53 P CA 0.755 63.848 63.100 -0.011 0.000 0.769 53 P CB 0.096 31.793 31.700 -0.006 0.000 0.807 54 D N -1.705 118.695 120.400 0.000 0.000 2.360 54 D HA 0.002 4.641 4.640 -0.002 0.000 0.210 54 D C 0.468 176.773 176.300 0.009 0.000 1.047 54 D CA 0.245 54.249 54.000 0.007 0.000 0.854 54 D CB -0.228 40.576 40.800 0.006 0.000 0.936 54 D HN 0.120 nan 8.370 nan 0.000 0.514 55 S N 0.746 116.448 115.700 0.004 0.000 2.566 55 S HA 0.047 4.516 4.470 -0.002 0.000 0.280 55 S C -1.467 173.144 174.600 0.018 0.000 1.343 55 S CA -0.846 57.359 58.200 0.009 0.000 1.036 55 S CB 1.148 64.349 63.200 0.002 0.000 0.866 55 S HN -0.034 nan 8.310 nan 0.000 0.526 56 P HA -0.023 nan 4.420 nan 0.000 0.226 56 P C 0.757 178.093 177.300 0.061 0.000 1.153 56 P CA 0.928 64.054 63.100 0.043 0.000 0.777 56 P CB 0.041 31.768 31.700 0.045 0.000 0.794 57 E N -0.655 119.579 120.200 0.057 0.000 2.072 57 E HA -0.074 4.274 4.350 -0.002 0.000 0.191 57 E C 2.194 178.749 176.600 -0.076 0.000 0.985 57 E CA 1.201 57.632 56.400 0.052 0.000 0.801 57 E CB -0.655 29.089 29.700 0.073 0.000 0.750 57 E HN 0.096 nan 8.360 nan 0.000 0.452 58 M N 0.042 119.608 119.600 -0.056 0.000 2.175 58 M HA -0.118 4.361 4.480 -0.002 0.000 0.264 58 M C 2.498 178.834 176.300 0.060 0.000 1.063 58 M CA 0.861 56.142 55.300 -0.031 0.000 1.119 58 M CB -0.994 31.587 32.600 -0.032 0.000 1.377 58 M HN 0.363 nan 8.290 nan 0.000 0.415 59 C N 0.929 120.257 119.300 0.047 0.000 2.429 59 C HA -0.204 4.255 4.460 -0.002 0.000 0.277 59 C C 2.374 177.407 174.990 0.071 0.000 1.262 59 C CA 1.748 60.801 59.018 0.059 0.000 1.733 59 C CB -1.055 26.711 27.740 0.044 0.000 2.010 59 C HN 0.603 nan 8.230 nan 0.000 0.483 60 D N -0.765 119.682 120.400 0.079 0.000 2.097 60 D HA -0.191 4.448 4.640 -0.002 0.000 0.195 60 D C 1.936 178.298 176.300 0.103 0.000 0.989 60 D CA 1.588 55.653 54.000 0.108 0.000 0.827 60 D CB -0.575 40.342 40.800 0.194 0.000 0.966 60 D HN 0.549 nan 8.370 nan 0.000 0.456 61 F N 0.907 120.777 119.950 -0.132 0.000 2.095 61 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 61 F C 2.183 178.001 175.800 0.031 0.000 1.104 61 F CA 1.863 59.772 58.000 -0.151 0.000 1.232 61 F CB -0.632 38.195 39.000 -0.289 0.000 0.987 61 F HN 0.040 nan 8.300 nan 0.000 0.475 62 A N 0.278 123.195 122.820 0.160 0.000 1.902 62 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 62 A C 2.381 179.995 177.584 0.051 0.000 1.181 62 A CA 1.754 53.866 52.037 0.126 0.000 0.623 62 A CB -1.583 17.494 19.000 0.128 0.000 0.818 62 A HN 0.491 nan 8.150 nan 0.000 0.443 63 A N -0.511 122.320 122.820 0.019 0.000 2.019 63 A HA 0.150 4.468 4.320 -0.002 0.000 0.219 63 A C 2.332 179.876 177.584 -0.066 0.000 1.164 63 A CA 1.783 53.816 52.037 -0.006 0.000 0.644 63 A CB -1.249 17.754 19.000 0.005 0.000 0.805 63 A HN 0.705 nan 8.150 nan 0.000 0.449 64 G N -0.931 107.772 108.800 -0.161 0.000 2.418 64 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.217 64 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.217 64 G C 1.366 176.039 174.900 -0.379 0.000 1.158 64 G CA 1.102 46.014 45.100 -0.313 0.000 0.771 64 G HN 0.492 nan 8.290 nan 0.000 0.545 65 F N 1.601 121.431 119.950 -0.201 0.000 2.186 65 F HA 0.103 4.629 4.527 -0.002 0.000 0.299 65 F C 3.057 178.797 175.800 -0.100 0.000 1.090 65 F CA 0.650 58.550 58.000 -0.167 0.000 1.307 65 F CB -0.117 38.758 39.000 -0.209 0.000 1.019 65 F HN 0.234 nan 8.300 nan 0.000 0.489 66 A N 0.819 123.685 122.820 0.077 0.000 1.883 66 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 66 A C 2.196 179.784 177.584 0.007 0.000 1.186 66 A CA 1.804 53.862 52.037 0.036 0.000 0.624 66 A CB -1.131 17.882 19.000 0.022 0.000 0.822 66 A HN 0.388 nan 8.150 nan 0.000 0.444 67 I N -0.955 119.601 120.570 -0.024 0.000 2.163 67 I HA -0.261 3.908 4.170 -0.002 0.000 0.243 67 I C 2.456 178.553 176.117 -0.033 0.000 1.085 67 I CA 1.451 62.729 61.300 -0.036 0.000 1.347 67 I CB -0.337 37.626 38.000 -0.060 0.000 1.044 67 I HN 0.396 nan 8.210 nan 0.000 0.408 68 L N 0.410 121.607 121.223 -0.042 0.000 2.046 68 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 68 L C 2.397 179.273 176.870 0.011 0.000 1.077 68 L CA 1.659 56.484 54.840 -0.024 0.000 0.747 68 L CB -0.413 41.634 42.059 -0.020 0.000 0.896 68 L HN -0.030 nan 8.230 nan 0.000 0.432 69 V N 0.039 119.972 119.914 0.031 0.000 2.287 69 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 69 V C 2.600 178.700 176.094 0.010 0.000 1.053 69 V CA 1.915 64.230 62.300 0.026 0.000 1.027 69 V CB -1.629 30.212 31.823 0.030 0.000 0.646 69 V HN 0.634 nan 8.190 nan 0.000 0.447 70 G N -1.407 107.396 108.800 0.005 0.000 2.418 70 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 70 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 70 G C 1.502 176.400 174.900 -0.003 0.000 1.158 70 G CA 0.769 45.869 45.100 -0.000 0.000 0.771 70 G HN 0.546 nan 8.290 nan 0.000 0.545 71 Q N -0.276 119.519 119.800 -0.007 0.000 2.084 71 Q HA -0.000 4.339 4.340 -0.002 0.000 0.202 71 Q C 2.608 178.605 176.000 -0.005 0.000 0.978 71 Q CA 0.982 56.779 55.803 -0.009 0.000 0.844 71 Q CB -0.201 28.527 28.738 -0.017 0.000 0.898 71 Q HN 0.522 nan 8.270 nan 0.000 0.426 72 I N 1.085 121.655 120.570 -0.000 0.000 2.208 72 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 72 I C 1.587 177.705 176.117 0.003 0.000 1.097 72 I CA 1.042 62.344 61.300 0.004 0.000 1.363 72 I CB -0.223 37.782 38.000 0.010 0.000 1.051 72 I HN 0.165 nan 8.210 nan 0.000 0.413 73 D N 0.747 121.149 120.400 0.002 0.000 2.144 73 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 73 D C 1.765 178.065 176.300 -0.000 0.000 0.984 73 D CA 1.200 55.201 54.000 0.001 0.000 0.834 73 D CB -0.337 40.464 40.800 0.001 0.000 0.955 73 D HN 0.318 nan 8.370 nan 0.000 0.465 74 D N 0.519 120.919 120.400 -0.001 0.000 2.117 74 D HA -0.074 4.565 4.640 -0.002 0.000 0.198 74 D C 2.015 178.314 176.300 -0.002 0.000 0.982 74 D CA 1.135 55.134 54.000 -0.002 0.000 0.828 74 D CB -0.290 40.508 40.800 -0.004 0.000 0.967 74 D HN 0.132 nan 8.370 nan 0.000 0.464 75 A N 0.687 123.506 122.820 -0.002 0.000 1.930 75 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 75 A C 2.124 179.708 177.584 0.000 0.000 1.175 75 A CA 0.787 52.823 52.037 -0.001 0.000 0.627 75 A CB -0.618 18.381 19.000 -0.001 0.000 0.815 75 A HN 0.200 nan 8.150 nan 0.000 0.443 76 L N 0.037 121.260 121.223 0.001 0.000 2.017 76 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 76 L C 2.271 179.141 176.870 0.000 0.000 1.073 76 L CA 2.575 57.416 54.840 0.001 0.000 0.745 76 L CB -0.675 41.385 42.059 0.002 0.000 0.894 76 L HN 0.477 nan 8.230 nan 0.000 0.432 77 K N -0.658 119.742 120.400 -0.000 0.000 2.015 77 K HA -0.237 4.081 4.320 -0.002 0.000 0.216 77 K C 2.122 178.722 176.600 -0.000 0.000 1.052 77 K CA 2.353 58.640 56.287 -0.000 0.000 0.937 77 K CB -0.420 32.080 32.500 -0.001 0.000 0.719 77 K HN 0.345 nan 8.250 nan 0.000 0.446 78 L N 0.265 121.487 121.223 -0.001 0.000 2.013 78 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 78 L C 2.607 179.477 176.870 -0.000 0.000 1.073 78 L CA 1.620 56.459 54.840 -0.001 0.000 0.753 78 L CB -0.574 41.484 42.059 -0.001 0.000 0.890 78 L HN 0.375 nan 8.230 nan 0.000 0.432 79 A N -0.470 122.350 122.820 0.000 0.000 1.969 79 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 79 A C 2.024 179.608 177.584 0.001 0.000 1.169 79 A CA 1.931 53.968 52.037 0.001 0.000 0.635 79 A CB -0.767 18.234 19.000 0.001 0.000 0.810 79 A HN 0.509 nan 8.150 nan 0.000 0.445 80 N N -0.522 118.178 118.700 0.000 0.000 2.309 80 N HA -0.111 4.628 4.740 -0.002 0.000 0.182 80 N C 1.132 176.642 175.510 0.000 0.000 1.018 80 N CA 0.992 54.042 53.050 0.000 0.000 0.876 80 N CB -0.055 38.432 38.487 0.000 0.000 0.972 80 N HN 0.596 nan 8.380 nan 0.000 0.434 81 E N -0.848 119.352 120.200 -0.000 0.000 2.476 81 E HA 0.121 4.470 4.350 -0.002 0.000 0.191 81 E C 0.938 177.538 176.600 -0.000 0.000 1.064 81 E CA 0.169 56.569 56.400 -0.000 0.000 0.866 81 E CB 0.383 30.083 29.700 -0.000 0.000 0.952 81 E HN 0.409 nan 8.360 nan 0.000 0.492 82 G N 2.015 110.815 108.800 0.000 0.000 2.176 82 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.253 82 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.253 82 G C 0.244 175.144 174.900 0.000 0.000 0.979 82 G CA 0.048 45.148 45.100 0.000 0.000 0.641 82 G HN 0.235 nan 8.290 nan 0.000 0.530 83 K N 1.326 121.726 120.400 -0.000 0.000 2.155 83 K HA 0.491 4.810 4.320 -0.002 0.000 0.240 83 K C 1.618 178.218 176.600 0.000 0.000 1.193 83 K CA -0.156 56.131 56.287 -0.000 0.000 1.104 83 K CB 1.049 33.549 32.500 -0.001 0.000 1.558 83 K HN 0.143 nan 8.250 nan 0.000 0.313 84 V N 1.588 121.502 119.914 0.000 0.000 2.261 84 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 84 V C 2.201 178.295 176.094 0.001 0.000 1.047 84 V CA 1.690 63.990 62.300 0.001 0.000 1.015 84 V CB -0.280 31.543 31.823 0.001 0.000 0.642 84 V HN 0.541 nan 8.190 nan 0.000 0.446 85 K N 0.244 120.644 120.400 0.000 0.000 2.059 85 K HA -0.239 4.080 4.320 -0.002 0.000 0.212 85 K C 2.121 178.721 176.600 -0.000 0.000 1.050 85 K CA 2.038 58.325 56.287 0.000 0.000 0.927 85 K CB -0.332 32.168 32.500 -0.000 0.000 0.714 85 K HN 0.570 nan 8.250 nan 0.000 0.447 86 E N -0.993 119.207 120.200 -0.001 0.000 2.106 86 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 86 E C 1.938 178.537 176.600 -0.001 0.000 0.984 86 E CA 0.830 57.230 56.400 -0.001 0.000 0.806 86 E CB -0.097 29.602 29.700 -0.001 0.000 0.750 86 E HN 0.387 nan 8.360 nan 0.000 0.458 87 A N 1.177 123.997 122.820 -0.001 0.000 1.908 87 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 87 A C 2.041 179.624 177.584 -0.000 0.000 1.181 87 A CA 1.549 53.586 52.037 -0.000 0.000 0.627 87 A CB -0.500 18.501 19.000 0.000 0.000 0.818 87 A HN 0.192 nan 8.150 nan 0.000 0.445 88 Q N -0.875 118.925 119.800 0.000 0.000 2.084 88 Q HA -0.119 4.219 4.340 -0.002 0.000 0.202 88 Q C 2.402 178.401 176.000 -0.001 0.000 0.978 88 Q CA 1.478 57.282 55.803 0.001 0.000 0.844 88 Q CB -0.369 28.369 28.738 0.001 0.000 0.898 88 Q HN 0.701 nan 8.270 nan 0.000 0.426 89 A N 0.674 123.493 122.820 -0.001 0.000 1.969 89 A HA -0.061 4.257 4.320 -0.002 0.000 0.218 89 A C 2.212 179.793 177.584 -0.004 0.000 1.169 89 A CA 1.395 53.430 52.037 -0.003 0.000 0.635 89 A CB -0.586 18.412 19.000 -0.003 0.000 0.810 89 A HN 0.400 nan 8.150 nan 0.000 0.445 90 A N -0.054 122.764 122.820 -0.004 0.000 1.930 90 A HA 0.214 4.533 4.320 -0.002 0.000 0.217 90 A C 2.475 180.055 177.584 -0.006 0.000 1.175 90 A CA 1.814 53.848 52.037 -0.006 0.000 0.627 90 A CB -0.925 18.072 19.000 -0.005 0.000 0.815 90 A HN 0.983 nan 8.150 nan 0.000 0.443 91 A N 0.027 122.845 122.820 -0.004 0.000 1.902 91 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 91 A C 1.965 179.546 177.584 -0.005 0.000 1.181 91 A CA 2.174 54.209 52.037 -0.003 0.000 0.623 91 A CB -0.493 18.508 19.000 0.001 0.000 0.818 91 A HN 0.582 nan 8.150 nan 0.000 0.443 92 E N 0.084 120.282 120.200 -0.004 0.000 2.110 92 E HA -0.215 4.133 4.350 -0.002 0.000 0.193 92 E C 2.038 178.632 176.600 -0.010 0.000 0.988 92 E CA 1.820 58.217 56.400 -0.005 0.000 0.804 92 E CB -0.371 29.327 29.700 -0.003 0.000 0.745 92 E HN 0.712 nan 8.360 nan 0.000 0.458 93 Q N -0.615 119.178 119.800 -0.012 0.000 2.119 93 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 93 Q C 1.854 177.840 176.000 -0.024 0.000 0.972 93 Q CA 1.485 57.279 55.803 -0.016 0.000 0.847 93 Q CB -0.193 28.537 28.738 -0.015 0.000 0.903 93 Q HN 0.435 nan 8.270 nan 0.000 0.433 94 L N -1.777 119.431 121.223 -0.025 0.000 2.599 94 L HA 0.117 4.455 4.340 -0.002 0.000 0.230 94 L C 1.259 178.100 176.870 -0.048 0.000 1.141 94 L CA 0.939 55.757 54.840 -0.037 0.000 0.877 94 L CB -0.176 41.864 42.059 -0.031 0.000 1.009 94 L HN -0.141 nan 8.230 nan 0.000 0.447 95 K N 0.164 120.542 120.400 -0.037 0.000 2.147 95 K HA -0.100 4.218 4.320 -0.002 0.000 0.205 95 K C 1.861 178.424 176.600 -0.062 0.000 1.049 95 K CA 1.591 57.853 56.287 -0.042 0.000 0.936 95 K CB -0.433 32.056 32.500 -0.019 0.000 0.722 95 K HN 0.435 nan 8.250 nan 0.000 0.446 96 T N 0.799 115.321 114.554 -0.054 0.000 2.685 96 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 96 T C 1.850 176.494 174.700 -0.094 0.000 1.034 96 T CA 2.006 64.069 62.100 -0.062 0.000 1.149 96 T CB -0.344 68.495 68.868 -0.048 0.000 0.860 96 T HN 0.319 nan 8.240 nan 0.000 0.449 97 T N 1.178 115.666 114.554 -0.109 0.000 2.812 97 T HA -0.093 4.255 4.350 -0.002 0.000 0.264 97 T C 2.363 176.924 174.700 -0.232 0.000 1.042 97 T CA 1.232 63.241 62.100 -0.151 0.000 1.140 97 T CB -0.676 68.109 68.868 -0.139 0.000 0.870 97 T HN 0.497 nan 8.240 nan 0.000 0.445 98 C N 1.644 120.800 119.300 -0.239 0.000 2.413 98 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 98 C C 2.719 177.394 174.990 -0.527 0.000 1.228 98 C CA 0.887 59.656 59.018 -0.415 0.000 1.731 98 C CB -1.445 26.136 27.740 -0.264 0.000 2.042 98 C HN 0.662 nan 8.230 nan 0.000 0.468 99 N N 0.843 119.392 118.700 -0.253 0.000 2.216 99 N HA -0.036 4.703 4.740 -0.002 0.000 0.183 99 N C 1.660 177.112 175.510 -0.097 0.000 1.017 99 N CA 1.321 54.295 53.050 -0.126 0.000 0.861 99 N CB -0.203 38.257 38.487 -0.045 0.000 0.986 99 N HN 0.433 nan 8.380 nan 0.000 0.428 100 A N -0.239 122.511 122.820 -0.116 0.000 1.930 100 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 100 A C 2.647 180.181 177.584 -0.084 0.000 1.175 100 A CA 1.378 53.363 52.037 -0.086 0.000 0.627 100 A CB -1.335 17.617 19.000 -0.080 0.000 0.815 100 A HN 0.607 nan 8.150 nan 0.000 0.443 101 C N -0.685 118.543 119.300 -0.120 0.000 2.466 101 C HA -0.068 4.391 4.460 -0.002 0.000 0.278 101 C C 2.505 177.559 174.990 0.107 0.000 1.288 101 C CA 1.309 60.318 59.018 -0.015 0.000 1.722 101 C CB -1.621 26.041 27.740 -0.131 0.000 2.017 101 C HN 0.739 nan 8.230 nan 0.000 0.488 102 H N -0.364 118.723 119.070 0.029 0.000 2.387 102 H HA -0.207 4.349 4.556 -0.001 0.000 0.299 102 H C 2.375 177.698 175.328 -0.010 0.000 1.099 102 H CA 1.785 57.858 56.048 0.042 0.000 1.315 102 H CB -0.166 29.614 29.762 0.030 0.000 1.380 102 H HN 0.618 nan 8.280 nan 0.000 0.513 103 Q N 1.156 120.995 119.800 0.065 0.000 2.096 103 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 103 Q C 1.622 177.561 176.000 -0.101 0.000 0.982 103 Q CA 1.770 57.563 55.803 -0.016 0.000 0.850 103 Q CB 0.212 28.923 28.738 -0.045 0.000 0.901 103 Q HN 0.366 nan 8.270 nan 0.000 0.422 104 K N -1.546 118.715 120.400 -0.232 0.000 2.128 104 K HA -0.019 4.300 4.320 -0.002 0.000 0.202 104 K C 0.874 177.146 176.600 -0.546 0.000 1.050 104 K CA 0.992 56.949 56.287 -0.550 0.000 0.966 104 K CB 0.339 32.206 32.500 -1.054 0.000 0.759 104 K HN 0.245 nan 8.250 nan 0.000 0.454 105 Y N -0.444 119.921 120.300 0.109 0.000 2.527 105 Y HA 0.258 4.806 4.550 -0.003 0.000 0.247 105 Y C 0.805 176.770 175.900 0.109 0.000 1.138 105 Y CA -1.022 57.143 58.100 0.108 0.000 1.228 105 Y CB 0.679 39.246 38.460 0.179 0.000 1.252 105 Y HN -0.137 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.620 120.500 0.201 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 106 R CA 0.000 56.164 56.100 0.108 0.000 0.921 106 R CB 0.000 30.317 30.300 0.028 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535