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 1e2a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNREEMTLLG FEIVAYAGDA RSKLLEALKA AENGDFAKAD SLVVEAGSCI DATA SEQUENCE AEAHSSQTGM LAREASGEEL PYSVTMMHGQ DHLMTTILLK DVIHHLIELY DATA SEQUENCE KR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 0.430 119.135 118.700 0.007 0.000 2.405 2 N HA 0.430 5.172 4.740 0.004 0.000 0.269 2 N C 0.252 175.763 175.510 0.003 0.000 1.249 2 N CA -0.583 52.472 53.050 0.008 0.000 0.974 2 N CB 0.710 39.203 38.487 0.009 0.000 1.204 2 N HN 0.796 nan 8.380 nan 0.000 0.565 3 R N -0.125 120.377 120.500 0.002 0.000 2.081 3 R HA -0.117 4.225 4.340 0.004 0.000 0.235 3 R C 1.521 177.812 176.300 -0.015 0.000 1.131 3 R CA 0.984 57.077 56.100 -0.011 0.000 0.960 3 R CB 0.119 30.415 30.300 -0.006 0.000 0.856 3 R HN 0.411 nan 8.270 nan 0.000 0.436 4 E N -0.154 120.047 120.200 0.002 0.000 2.153 4 E HA -0.160 4.192 4.350 0.004 0.000 0.194 4 E C 1.609 178.220 176.600 0.019 0.000 0.988 4 E CA 0.885 57.294 56.400 0.015 0.000 0.811 4 E CB -0.265 29.448 29.700 0.022 0.000 0.746 4 E HN 0.471 nan 8.360 nan 0.000 0.466 5 E N 0.256 120.463 120.200 0.012 0.000 2.072 5 E HA -0.062 4.291 4.350 0.004 0.000 0.191 5 E C 2.196 178.799 176.600 0.004 0.000 0.985 5 E CA 0.915 57.323 56.400 0.014 0.000 0.801 5 E CB -0.083 29.624 29.700 0.011 0.000 0.750 5 E HN 0.141 nan 8.360 nan 0.000 0.452 6 M N 0.483 120.074 119.600 -0.015 0.000 2.159 6 M HA -0.120 4.363 4.480 0.004 0.000 0.263 6 M C 2.251 178.508 176.300 -0.071 0.000 1.063 6 M CA 1.461 56.736 55.300 -0.041 0.000 1.110 6 M CB -0.897 31.668 32.600 -0.058 0.000 1.374 6 M HN 0.110 nan 8.290 nan 0.000 0.411 7 T N 1.113 115.626 114.554 -0.068 0.000 2.737 7 T HA -0.099 4.254 4.350 0.004 0.000 0.265 7 T C 1.867 176.555 174.700 -0.022 0.000 1.038 7 T CA 0.996 63.030 62.100 -0.109 0.000 1.144 7 T CB -0.184 68.656 68.868 -0.045 0.000 0.866 7 T HN 0.126 nan 8.240 nan 0.000 0.434 8 L N 0.622 121.901 121.223 0.094 0.000 2.046 8 L HA 0.038 4.380 4.340 0.004 0.000 0.208 8 L C 2.238 179.182 176.870 0.124 0.000 1.077 8 L CA 1.147 56.094 54.840 0.178 0.000 0.747 8 L CB -0.998 41.128 42.059 0.112 0.000 0.896 8 L HN 0.198 nan 8.230 nan 0.000 0.432 9 L N -0.460 120.794 121.223 0.052 0.000 2.141 9 L HA -0.025 4.317 4.340 0.004 0.000 0.209 9 L C 2.302 179.180 176.870 0.014 0.000 1.094 9 L CA 1.905 56.768 54.840 0.040 0.000 0.763 9 L CB -1.274 40.798 42.059 0.020 0.000 0.908 9 L HN 0.239 nan 8.230 nan 0.000 0.437 10 G N -1.245 107.523 108.800 -0.054 0.000 2.418 10 G HA2 -0.293 3.669 3.960 0.004 0.000 0.217 10 G HA3 -0.293 3.669 3.960 0.004 0.000 0.217 10 G C 1.411 176.240 174.900 -0.118 0.000 1.158 10 G CA 0.804 45.827 45.100 -0.128 0.000 0.771 10 G HN 0.377 nan 8.290 nan 0.000 0.545 11 F N 1.233 121.166 119.950 -0.029 0.000 2.171 11 F HA 0.056 4.583 4.527 0.000 0.000 0.300 11 F C 2.710 178.441 175.800 -0.114 0.000 1.090 11 F CA 1.222 59.188 58.000 -0.057 0.000 1.293 11 F CB -0.372 38.597 39.000 -0.052 0.000 1.013 11 F HN 0.234 nan 8.300 nan 0.000 0.486 12 E N 0.198 120.450 120.200 0.087 0.000 2.058 12 E HA -0.222 4.131 4.350 0.004 0.000 0.194 12 E C 2.373 178.914 176.600 -0.098 0.000 0.997 12 E CA 1.570 57.938 56.400 -0.053 0.000 0.801 12 E CB -0.344 29.403 29.700 0.079 0.000 0.746 12 E HN 0.371 nan 8.360 nan 0.000 0.450 13 I N 0.760 121.342 120.570 0.021 0.000 2.226 13 I HA -0.260 3.912 4.170 0.004 0.000 0.245 13 I C 2.366 178.459 176.117 -0.042 0.000 1.100 13 I CA 0.788 62.114 61.300 0.043 0.000 1.374 13 I CB -0.243 37.780 38.000 0.038 0.000 1.057 13 I HN 0.004 nan 8.210 nan 0.000 0.413 14 V N 1.081 120.943 119.914 -0.088 0.000 2.392 14 V HA -0.308 3.815 4.120 0.004 0.000 0.249 14 V C 2.688 178.637 176.094 -0.242 0.000 1.059 14 V CA 1.987 64.161 62.300 -0.210 0.000 1.051 14 V CB -1.029 30.743 31.823 -0.084 0.000 0.658 14 V HN 0.499 nan 8.190 nan 0.000 0.455 15 A N 0.179 122.866 122.820 -0.221 0.000 1.855 15 A HA -0.179 4.143 4.320 0.004 0.000 0.215 15 A C 1.500 178.922 177.584 -0.271 0.000 1.191 15 A CA 1.182 53.032 52.037 -0.310 0.000 0.613 15 A CB -0.349 18.355 19.000 -0.493 0.000 0.829 15 A HN -0.044 nan 8.150 nan 0.000 0.442 16 Y N -1.870 118.417 120.300 -0.021 0.000 2.242 16 Y HA -0.170 4.382 4.550 0.003 0.000 0.291 16 Y C 1.910 177.801 175.900 -0.014 0.000 1.137 16 Y CA -1.498 56.596 58.100 -0.010 0.000 1.181 16 Y CB -0.469 37.994 38.460 0.006 0.000 0.989 16 Y HN -0.190 nan 8.280 nan 0.000 0.527 17 A N 1.273 124.149 122.820 0.093 0.000 1.898 17 A HA -0.065 4.257 4.320 0.004 0.000 0.216 17 A C 2.116 179.713 177.584 0.021 0.000 1.181 17 A CA 0.088 52.162 52.037 0.061 0.000 0.620 17 A CB -0.166 18.864 19.000 0.049 0.000 0.819 17 A HN 0.154 nan 8.150 nan 0.000 0.442 18 G N -0.011 108.741 108.800 -0.081 0.000 2.418 18 G HA2 -0.231 3.731 3.960 0.004 0.000 0.217 18 G HA3 -0.231 3.731 3.960 0.004 0.000 0.217 18 G C 1.514 176.415 174.900 0.002 0.000 1.158 18 G CA -0.203 44.851 45.100 -0.076 0.000 0.771 18 G HN 0.298 nan 8.290 nan 0.000 0.545 19 D N 0.920 121.333 120.400 0.022 0.000 2.097 19 D HA -0.105 4.538 4.640 0.004 0.000 0.195 19 D C 3.190 179.526 176.300 0.059 0.000 0.989 19 D CA 0.520 54.551 54.000 0.052 0.000 0.827 19 D CB -0.001 40.857 40.800 0.097 0.000 0.966 19 D HN 0.456 nan 8.370 nan 0.000 0.456 20 A N 1.269 124.133 122.820 0.072 0.000 1.902 20 A HA -0.204 4.118 4.320 0.004 0.000 0.217 20 A C 2.002 179.618 177.584 0.054 0.000 1.181 20 A CA 1.225 53.298 52.037 0.061 0.000 0.623 20 A CB -0.430 18.609 19.000 0.065 0.000 0.818 20 A HN 0.080 nan 8.150 nan 0.000 0.443 21 R N 1.494 122.030 120.500 0.060 0.000 2.083 21 R HA -0.132 4.211 4.340 0.004 0.000 0.237 21 R C 2.244 178.576 176.300 0.053 0.000 1.137 21 R CA 2.313 58.451 56.100 0.063 0.000 0.951 21 R CB -0.442 29.909 30.300 0.086 0.000 0.851 21 R HN 0.684 nan 8.270 nan 0.000 0.434 22 S N 0.317 116.045 115.700 0.046 0.000 2.383 22 S HA -0.179 4.293 4.470 0.004 0.000 0.227 22 S C 1.547 176.167 174.600 0.033 0.000 1.026 22 S CA 1.556 59.779 58.200 0.038 0.000 0.981 22 S CB -0.133 63.086 63.200 0.031 0.000 0.818 22 S HN 0.166 nan 8.310 nan 0.000 0.472 23 K N 1.398 121.819 120.400 0.035 0.000 2.057 23 K HA 0.076 4.398 4.320 0.004 0.000 0.207 23 K C 2.240 178.860 176.600 0.033 0.000 1.049 23 K CA 0.854 57.160 56.287 0.031 0.000 0.931 23 K CB -0.163 32.356 32.500 0.032 0.000 0.714 23 K HN 0.193 nan 8.250 nan 0.000 0.440 24 L N 0.730 121.977 121.223 0.040 0.000 2.093 24 L HA -0.170 4.173 4.340 0.004 0.000 0.208 24 L C 2.208 179.106 176.870 0.047 0.000 1.085 24 L CA 1.012 55.879 54.840 0.045 0.000 0.755 24 L CB -0.348 41.740 42.059 0.049 0.000 0.904 24 L HN 0.187 nan 8.230 nan 0.000 0.435 25 L N -0.594 120.655 121.223 0.043 0.000 2.156 25 L HA -0.170 4.172 4.340 0.004 0.000 0.208 25 L C 2.539 179.427 176.870 0.029 0.000 1.095 25 L CA 1.023 55.889 54.840 0.042 0.000 0.770 25 L CB -0.438 41.645 42.059 0.041 0.000 0.914 25 L HN 0.325 nan 8.230 nan 0.000 0.439 26 E N 0.635 120.847 120.200 0.021 0.000 2.150 26 E HA -0.204 4.148 4.350 0.004 0.000 0.193 26 E C 2.218 178.816 176.600 -0.003 0.000 0.985 26 E CA 0.995 57.398 56.400 0.005 0.000 0.814 26 E CB 0.102 29.805 29.700 0.005 0.000 0.752 26 E HN 0.449 nan 8.360 nan 0.000 0.466 27 A N 1.013 123.841 122.820 0.014 0.000 1.902 27 A HA -0.129 4.193 4.320 0.004 0.000 0.217 27 A C 2.154 179.749 177.584 0.020 0.000 1.181 27 A CA 0.887 52.935 52.037 0.018 0.000 0.623 27 A CB -0.547 18.478 19.000 0.042 0.000 0.818 27 A HN 0.297 nan 8.150 nan 0.000 0.443 28 L N -1.253 119.996 121.223 0.044 0.000 2.141 28 L HA -0.162 4.181 4.340 0.004 0.000 0.209 28 L C 2.586 179.452 176.870 -0.007 0.000 1.094 28 L CA 1.570 56.458 54.840 0.079 0.000 0.763 28 L CB -0.298 41.830 42.059 0.116 0.000 0.908 28 L HN 0.268 nan 8.230 nan 0.000 0.437 29 K N 0.340 120.719 120.400 -0.035 0.000 2.057 29 K HA -0.077 4.245 4.320 0.004 0.000 0.206 29 K C 2.081 178.582 176.600 -0.164 0.000 1.050 29 K CA 1.422 57.657 56.287 -0.086 0.000 0.935 29 K CB -0.370 32.099 32.500 -0.052 0.000 0.715 29 K HN 0.222 nan 8.250 nan 0.000 0.439 30 A N 0.486 123.221 122.820 -0.142 0.000 1.877 30 A HA -0.109 4.213 4.320 0.004 0.000 0.216 30 A C 2.348 179.721 177.584 -0.352 0.000 1.186 30 A CA 2.168 54.088 52.037 -0.196 0.000 0.620 30 A CB -1.090 17.833 19.000 -0.129 0.000 0.822 30 A HN 0.363 nan 8.150 nan 0.000 0.443 31 A N -0.503 122.122 122.820 -0.325 0.000 1.933 31 A HA -0.192 4.131 4.320 0.004 0.000 0.218 31 A C 2.027 179.163 177.584 -0.747 0.000 1.175 31 A CA 1.825 53.574 52.037 -0.481 0.000 0.628 31 A CB -0.561 18.453 19.000 0.023 0.000 0.814 31 A HN 0.689 nan 8.150 nan 0.000 0.444 32 E N 0.120 119.824 120.200 -0.827 0.000 2.118 32 E HA -0.200 4.153 4.350 0.004 0.000 0.195 32 E C 0.668 176.919 176.600 -0.581 0.000 0.992 32 E CA 1.255 57.003 56.400 -1.086 0.000 0.804 32 E CB -0.126 29.184 29.700 -0.650 0.000 0.741 32 E HN 0.545 nan 8.360 nan 0.000 0.458 33 N N -0.293 118.146 118.700 -0.435 0.000 2.362 33 N HA 0.031 4.773 4.740 0.004 0.000 0.204 33 N C 0.680 175.978 175.510 -0.354 0.000 1.166 33 N CA 0.876 53.742 53.050 -0.307 0.000 0.831 33 N CB 0.761 39.115 38.487 -0.223 0.000 1.008 33 N HN 0.353 nan 8.380 nan 0.000 0.472 34 G N 1.006 109.471 108.800 -0.558 0.000 2.175 34 G HA2 -0.286 3.677 3.960 0.004 0.000 0.265 34 G HA3 -0.286 3.677 3.960 0.004 0.000 0.265 34 G C 0.015 174.475 174.900 -0.733 0.000 0.979 34 G CA 0.359 45.057 45.100 -0.671 0.000 0.663 34 G HN 0.399 nan 8.290 nan 0.000 0.533 35 D N -0.014 120.013 120.400 -0.621 0.000 2.631 35 D HA 0.462 5.104 4.640 0.004 0.000 0.227 35 D C 1.334 177.420 176.300 -0.357 0.000 1.146 35 D CA -0.929 52.856 54.000 -0.358 0.000 1.009 35 D CB -0.628 40.044 40.800 -0.214 0.000 1.057 35 D HN 0.152 nan 8.370 nan 0.000 0.509 36 F N 1.173 121.109 119.950 -0.023 0.000 2.293 36 F HA -0.019 4.510 4.527 0.004 0.000 0.300 36 F C 2.469 178.267 175.800 -0.003 0.000 1.086 36 F CA 0.677 58.671 58.000 -0.010 0.000 1.375 36 F CB -0.546 38.453 39.000 -0.002 0.000 1.045 36 F HN 0.369 nan 8.300 nan 0.000 0.516 37 A N 0.149 123.048 122.820 0.131 0.000 1.902 37 A HA -0.221 4.102 4.320 0.004 0.000 0.217 37 A C 2.326 179.939 177.584 0.047 0.000 1.181 37 A CA 1.810 53.896 52.037 0.081 0.000 0.623 37 A CB -0.677 18.354 19.000 0.052 0.000 0.818 37 A HN 0.338 nan 8.150 nan 0.000 0.443 38 K N -0.317 120.091 120.400 0.012 0.000 2.057 38 K HA -0.052 4.270 4.320 0.004 0.000 0.206 38 K C 2.186 178.792 176.600 0.009 0.000 1.050 38 K CA 1.143 57.428 56.287 -0.003 0.000 0.935 38 K CB -0.349 32.131 32.500 -0.034 0.000 0.715 38 K HN 0.336 nan 8.250 nan 0.000 0.439 39 A N 1.887 124.714 122.820 0.012 0.000 1.892 39 A HA -0.230 4.093 4.320 0.004 0.000 0.218 39 A C 1.726 179.351 177.584 0.069 0.000 1.188 39 A CA 2.191 54.252 52.037 0.041 0.000 0.631 39 A CB -0.707 18.339 19.000 0.078 0.000 0.822 39 A HN 0.417 nan 8.150 nan 0.000 0.447 40 D N -0.557 119.896 120.400 0.089 0.000 2.097 40 D HA -0.131 4.512 4.640 0.004 0.000 0.195 40 D C 2.045 178.375 176.300 0.050 0.000 0.989 40 D CA 1.504 55.550 54.000 0.077 0.000 0.827 40 D CB -0.463 40.385 40.800 0.081 0.000 0.966 40 D HN 0.656 nan 8.370 nan 0.000 0.456 41 S N -0.312 115.411 115.700 0.040 0.000 2.359 41 S HA -0.149 4.323 4.470 0.004 0.000 0.224 41 S C 1.940 176.554 174.600 0.024 0.000 1.035 41 S CA 0.700 58.916 58.200 0.026 0.000 1.018 41 S CB 0.071 63.282 63.200 0.020 0.000 0.876 41 S HN 0.017 nan 8.310 nan 0.000 0.448 42 L N 1.372 122.609 121.223 0.024 0.000 2.012 42 L HA -0.154 4.188 4.340 0.004 0.000 0.210 42 L C 2.349 179.236 176.870 0.028 0.000 1.073 42 L CA 0.632 55.486 54.840 0.023 0.000 0.748 42 L CB -0.548 41.523 42.059 0.020 0.000 0.891 42 L HN 0.140 nan 8.230 nan 0.000 0.431 43 V N -0.726 119.210 119.914 0.036 0.000 2.332 43 V HA -0.260 3.863 4.120 0.004 0.000 0.248 43 V C 2.407 178.517 176.094 0.027 0.000 1.055 43 V CA 1.616 63.939 62.300 0.038 0.000 1.038 43 V CB -0.301 31.553 31.823 0.051 0.000 0.651 43 V HN 0.219 nan 8.190 nan 0.000 0.450 44 V N -0.223 119.706 119.914 0.024 0.000 2.407 44 V HA -0.268 3.854 4.120 0.004 0.000 0.248 44 V C 2.358 178.458 176.094 0.010 0.000 1.055 44 V CA 2.039 64.347 62.300 0.014 0.000 1.049 44 V CB -0.648 31.183 31.823 0.013 0.000 0.662 44 V HN 0.630 nan 8.190 nan 0.000 0.455 45 E N 0.316 120.524 120.200 0.013 0.000 2.046 45 E HA -0.118 4.235 4.350 0.004 0.000 0.190 45 E C 2.381 178.988 176.600 0.012 0.000 0.982 45 E CA 1.150 57.557 56.400 0.011 0.000 0.800 45 E CB -0.382 29.326 29.700 0.014 0.000 0.756 45 E HN 0.567 nan 8.360 nan 0.000 0.449 46 A N 1.302 124.134 122.820 0.019 0.000 1.986 46 A HA -0.170 4.153 4.320 0.004 0.000 0.220 46 A C 2.395 179.988 177.584 0.016 0.000 1.171 46 A CA 1.813 53.865 52.037 0.025 0.000 0.640 46 A CB -1.294 17.725 19.000 0.031 0.000 0.811 46 A HN 0.378 nan 8.150 nan 0.000 0.451 47 G N -0.356 108.448 108.800 0.008 0.000 2.469 47 G HA2 -0.226 3.737 3.960 0.004 0.000 0.219 47 G HA3 -0.226 3.737 3.960 0.004 0.000 0.219 47 G C 1.724 176.618 174.900 -0.010 0.000 1.150 47 G CA 1.160 46.258 45.100 -0.003 0.000 0.763 47 G HN 0.479 nan 8.290 nan 0.000 0.561 48 S N 0.170 115.863 115.700 -0.012 0.000 2.368 48 S HA -0.048 4.425 4.470 0.004 0.000 0.224 48 S C 1.660 176.235 174.600 -0.042 0.000 1.029 48 S CA -0.089 58.095 58.200 -0.026 0.000 0.988 48 S CB 0.340 63.522 63.200 -0.030 0.000 0.838 48 S HN -0.042 nan 8.310 nan 0.000 0.462 49 C N 1.845 121.127 119.300 -0.031 0.000 2.401 49 C HA -0.014 4.448 4.460 0.004 0.000 0.276 49 C C 2.305 177.291 174.990 -0.006 0.000 1.233 49 C CA -0.886 58.110 59.018 -0.037 0.000 1.753 49 C CB -0.658 27.105 27.740 0.038 0.000 2.029 49 C HN 0.182 nan 8.230 nan 0.000 0.478 50 I N 1.259 121.840 120.570 0.019 0.000 2.202 50 I HA -0.169 4.004 4.170 0.004 0.000 0.242 50 I C 2.170 178.320 176.117 0.054 0.000 1.091 50 I CA 0.650 61.973 61.300 0.039 0.000 1.368 50 I CB -0.377 37.630 38.000 0.012 0.000 1.058 50 I HN -0.255 nan 8.210 nan 0.000 0.410 51 A N 1.478 124.310 122.820 0.021 0.000 1.940 51 A HA -0.133 4.190 4.320 0.004 0.000 0.219 51 A C 2.145 179.764 177.584 0.059 0.000 1.176 51 A CA 1.544 53.608 52.037 0.046 0.000 0.631 51 A CB -0.551 18.455 19.000 0.010 0.000 0.814 51 A HN 0.265 nan 8.150 nan 0.000 0.446 52 E N -0.430 119.766 120.200 -0.008 0.000 2.006 52 E HA -0.158 4.194 4.350 0.004 0.000 0.192 52 E C 2.019 178.612 176.600 -0.012 0.000 0.993 52 E CA 0.445 56.812 56.400 -0.056 0.000 0.808 52 E CB -0.005 29.582 29.700 -0.188 0.000 0.764 52 E HN 0.428 nan 8.360 nan 0.000 0.449 53 A N -0.016 122.815 122.820 0.018 0.000 2.239 53 A HA -0.120 4.202 4.320 0.004 0.000 0.209 53 A C 1.625 179.272 177.584 0.106 0.000 1.171 53 A CA 0.628 52.721 52.037 0.093 0.000 0.768 53 A CB -0.068 19.039 19.000 0.178 0.000 0.790 53 A HN 0.249 nan 8.150 nan 0.000 0.478 54 H N -0.870 118.209 119.070 0.015 0.000 2.460 54 H HA 0.137 4.696 4.556 0.005 0.000 0.297 54 H C 2.158 177.492 175.328 0.010 0.000 1.023 54 H CA 0.448 56.505 56.048 0.015 0.000 1.321 54 H CB 0.289 30.058 29.762 0.011 0.000 1.455 54 H HN -0.007 nan 8.280 nan 0.000 0.539 55 S N 1.599 117.251 115.700 -0.079 0.000 2.440 55 S HA -0.107 4.365 4.470 0.004 0.000 0.238 55 S C 1.535 176.058 174.600 -0.129 0.000 1.010 55 S CA 0.650 58.779 58.200 -0.118 0.000 0.972 55 S CB 0.081 63.276 63.200 -0.008 0.000 0.774 55 S HN 0.517 nan 8.310 nan 0.000 0.501 56 S N 1.221 116.865 115.700 -0.094 0.000 2.406 56 S HA -0.141 4.332 4.470 0.004 0.000 0.228 56 S C 1.715 176.262 174.600 -0.089 0.000 1.020 56 S CA 0.738 58.901 58.200 -0.061 0.000 0.965 56 S CB -0.179 63.011 63.200 -0.017 0.000 0.798 56 S HN 0.139 nan 8.310 nan 0.000 0.488 57 Q N 1.258 120.968 119.800 -0.150 0.000 2.061 57 Q HA -0.132 4.210 4.340 0.004 0.000 0.204 57 Q C 1.197 177.114 176.000 -0.139 0.000 0.984 57 Q CA 1.896 57.613 55.803 -0.143 0.000 0.846 57 Q CB -0.309 28.309 28.738 -0.199 0.000 0.902 57 Q HN 0.444 nan 8.270 nan 0.000 0.421 58 T N -0.185 114.247 114.554 -0.203 0.000 2.652 58 T HA -0.156 4.196 4.350 0.004 0.000 0.267 58 T C 1.652 176.311 174.700 -0.069 0.000 1.039 58 T CA 1.367 63.390 62.100 -0.127 0.000 1.153 58 T CB -0.818 67.973 68.868 -0.129 0.000 0.863 58 T HN 0.607 nan 8.240 nan 0.000 0.428 59 G N 0.769 109.532 108.800 -0.063 0.000 2.422 59 G HA2 -0.163 3.799 3.960 0.004 0.000 0.218 59 G HA3 -0.163 3.799 3.960 0.004 0.000 0.218 59 G C 1.129 176.012 174.900 -0.028 0.000 1.146 59 G CA 0.034 45.112 45.100 -0.036 0.000 0.769 59 G HN -0.027 nan 8.290 nan 0.000 0.547 60 M N -0.223 119.358 119.600 -0.033 0.000 2.086 60 M HA 0.002 4.484 4.480 0.004 0.000 0.261 60 M C 2.085 178.376 176.300 -0.015 0.000 1.067 60 M CA 0.588 55.876 55.300 -0.020 0.000 1.116 60 M CB 0.066 32.653 32.600 -0.022 0.000 1.348 60 M HN -0.186 nan 8.290 nan 0.000 0.407 61 L N 0.013 121.223 121.223 -0.021 0.000 2.083 61 L HA -0.139 4.204 4.340 0.004 0.000 0.209 61 L C 2.712 179.577 176.870 -0.008 0.000 1.083 61 L CA 1.161 55.995 54.840 -0.011 0.000 0.752 61 L CB -0.853 41.197 42.059 -0.014 0.000 0.899 61 L HN 0.402 nan 8.230 nan 0.000 0.433 62 A N 0.815 123.628 122.820 -0.012 0.000 1.933 62 A HA -0.163 4.160 4.320 0.004 0.000 0.218 62 A C 2.906 180.487 177.584 -0.004 0.000 1.175 62 A CA 1.344 53.376 52.037 -0.008 0.000 0.628 62 A CB -0.226 18.768 19.000 -0.010 0.000 0.814 62 A HN 0.423 nan 8.150 nan 0.000 0.444 63 R N -0.519 119.978 120.500 -0.005 0.000 2.075 63 R HA -0.138 4.205 4.340 0.004 0.000 0.232 63 R C 2.129 178.430 176.300 0.001 0.000 1.126 63 R CA 1.030 57.129 56.100 -0.002 0.000 0.963 63 R CB -0.266 30.033 30.300 -0.002 0.000 0.858 63 R HN 0.614 nan 8.270 nan 0.000 0.435 64 E N 0.593 120.795 120.200 0.002 0.000 2.072 64 E HA -0.154 4.199 4.350 0.004 0.000 0.191 64 E C 1.898 178.501 176.600 0.004 0.000 0.985 64 E CA 1.000 57.404 56.400 0.006 0.000 0.801 64 E CB -0.004 29.701 29.700 0.008 0.000 0.750 64 E HN 0.336 nan 8.360 nan 0.000 0.452 65 A N 1.767 124.589 122.820 0.003 0.000 1.940 65 A HA -0.146 4.177 4.320 0.004 0.000 0.219 65 A C 1.897 179.483 177.584 0.002 0.000 1.176 65 A CA 1.764 53.802 52.037 0.003 0.000 0.631 65 A CB -0.396 18.605 19.000 0.002 0.000 0.814 65 A HN 0.458 nan 8.150 nan 0.000 0.446 66 S N -1.216 114.485 115.700 0.002 0.000 2.685 66 S HA 0.349 4.822 4.470 0.004 0.000 0.240 66 S C 1.097 175.698 174.600 0.003 0.000 0.967 66 S CA 0.873 59.074 58.200 0.002 0.000 1.009 66 S CB 0.055 63.256 63.200 0.001 0.000 0.776 66 S HN 1.049 nan 8.310 nan 0.000 0.467 67 G N 1.422 110.224 108.800 0.003 0.000 2.176 67 G HA2 -0.221 3.741 3.960 0.004 0.000 0.232 67 G HA3 -0.221 3.741 3.960 0.004 0.000 0.232 67 G C -0.381 174.522 174.900 0.005 0.000 0.986 67 G CA -0.457 44.646 45.100 0.004 0.000 0.643 67 G HN 0.433 nan 8.290 nan 0.000 0.522 68 E N 0.856 121.059 120.200 0.005 0.000 2.313 68 E HA 0.303 4.655 4.350 0.004 0.000 0.276 68 E C -0.175 176.431 176.600 0.009 0.000 1.031 68 E CA -0.383 56.021 56.400 0.007 0.000 0.857 68 E CB 0.895 30.598 29.700 0.006 0.000 1.040 68 E HN 0.224 nan 8.360 nan 0.000 0.408 69 E N 4.610 124.816 120.200 0.011 0.000 2.044 69 E HA 0.132 4.484 4.350 0.004 0.000 0.282 69 E C -1.082 175.529 176.600 0.019 0.000 1.031 69 E CA -0.349 56.060 56.400 0.015 0.000 0.824 69 E CB 0.234 29.943 29.700 0.014 0.000 1.076 69 E HN 0.446 nan 8.360 nan 0.000 0.395 70 L N 7.246 128.483 121.223 0.023 0.000 2.292 70 L HA 0.367 4.709 4.340 0.004 0.000 0.284 70 L C -1.724 175.171 176.870 0.042 0.000 1.065 70 L CA -1.824 53.031 54.840 0.025 0.000 0.806 70 L CB 1.240 43.312 42.059 0.022 0.000 1.175 70 L HN 0.351 nan 8.230 nan 0.000 0.431 71 P HA -0.012 nan 4.420 nan 0.000 0.275 71 P C -1.150 176.199 177.300 0.081 0.000 1.228 71 P CA -0.300 62.834 63.100 0.058 0.000 0.786 71 P CB 0.678 32.397 31.700 0.032 0.000 0.927 72 Y N 2.417 122.713 120.300 -0.006 0.000 2.346 72 Y HA 0.369 4.922 4.550 0.005 0.000 0.330 72 Y C 0.194 176.085 175.900 -0.014 0.000 1.178 72 Y CA 0.012 58.106 58.100 -0.009 0.000 1.331 72 Y CB 0.602 39.058 38.460 -0.007 0.000 1.253 72 Y HN 0.467 nan 8.280 nan 0.000 0.529 73 S N 5.454 120.616 115.700 -0.898 0.000 2.668 73 S HA 0.289 4.761 4.470 0.004 0.000 0.277 73 S C 0.329 174.381 174.600 -0.913 0.000 1.170 73 S CA -0.859 56.898 58.200 -0.738 0.000 0.994 73 S CB 0.790 63.782 63.200 -0.348 0.000 1.051 73 S HN 0.614 nan 8.310 nan 0.000 0.484 74 V N 3.102 122.571 119.914 -0.741 0.000 2.515 74 V HA -0.080 4.042 4.120 0.004 0.000 0.250 74 V C 1.510 177.464 176.094 -0.234 0.000 1.058 74 V CA 2.004 64.079 62.300 -0.375 0.000 1.064 74 V CB -1.162 30.574 31.823 -0.144 0.000 0.675 74 V HN 0.759 nan 8.190 nan 0.000 0.461 75 T N 0.760 115.131 114.554 -0.305 0.000 2.777 75 T HA -0.134 4.219 4.350 0.004 0.000 0.266 75 T C 1.838 176.402 174.700 -0.228 0.000 1.040 75 T CA 2.249 64.141 62.100 -0.345 0.000 1.141 75 T CB -0.370 68.090 68.868 -0.679 0.000 0.868 75 T HN 0.506 nan 8.240 nan 0.000 0.444 76 M N 1.240 120.701 119.600 -0.230 0.000 2.117 76 M HA 0.119 4.602 4.480 0.004 0.000 0.262 76 M C 2.155 178.414 176.300 -0.069 0.000 1.065 76 M CA 1.467 56.683 55.300 -0.140 0.000 1.114 76 M CB -0.741 31.777 32.600 -0.136 0.000 1.361 76 M HN 0.227 nan 8.290 nan 0.000 0.408 77 M N -1.432 118.126 119.600 -0.070 0.000 2.117 77 M HA -0.242 4.240 4.480 0.004 0.000 0.262 77 M C 2.154 178.498 176.300 0.073 0.000 1.065 77 M CA 2.107 57.424 55.300 0.029 0.000 1.114 77 M CB -0.464 32.191 32.600 0.091 0.000 1.361 77 M HN 0.496 nan 8.290 nan 0.000 0.408 78 H N -0.368 118.680 119.070 -0.037 0.000 2.357 78 H HA 0.026 4.584 4.556 0.003 0.000 0.301 78 H C 1.841 177.232 175.328 0.104 0.000 1.082 78 H CA 2.148 58.205 56.048 0.015 0.000 1.342 78 H CB -0.622 29.142 29.762 0.004 0.000 1.389 78 H HN 0.456 nan 8.280 nan 0.000 0.511 79 G N -0.078 108.718 108.800 -0.007 0.000 2.422 79 G HA2 -0.223 3.740 3.960 0.004 0.000 0.218 79 G HA3 -0.223 3.740 3.960 0.004 0.000 0.218 79 G C 1.511 176.414 174.900 0.005 0.000 1.146 79 G CA 0.504 45.586 45.100 -0.031 0.000 0.769 79 G HN 0.355 nan 8.290 nan 0.000 0.547 80 Q N 0.569 120.373 119.800 0.006 0.000 2.167 80 Q HA -0.069 4.274 4.340 0.004 0.000 0.202 80 Q C 2.108 178.116 176.000 0.012 0.000 0.970 80 Q CA 1.090 56.905 55.803 0.021 0.000 0.855 80 Q CB -0.248 28.505 28.738 0.024 0.000 0.911 80 Q HN 0.395 nan 8.270 nan 0.000 0.438 81 D N -0.420 119.966 120.400 -0.024 0.000 2.117 81 D HA -0.127 4.516 4.640 0.004 0.000 0.198 81 D C 1.856 178.091 176.300 -0.109 0.000 0.982 81 D CA 0.896 54.854 54.000 -0.069 0.000 0.828 81 D CB -0.131 40.612 40.800 -0.095 0.000 0.967 81 D HN 0.352 nan 8.370 nan 0.000 0.464 82 H N 0.058 119.035 119.070 -0.155 0.000 2.321 82 H HA -0.085 4.474 4.556 0.004 0.000 0.300 82 H C 2.226 177.526 175.328 -0.048 0.000 1.087 82 H CA 0.744 56.715 56.048 -0.128 0.000 1.319 82 H CB -0.301 29.346 29.762 -0.191 0.000 1.379 82 H HN 0.101 nan 8.280 nan 0.000 0.501 83 L N 0.575 121.863 121.223 0.108 0.000 1.989 83 L HA -0.184 4.158 4.340 0.004 0.000 0.211 83 L C 2.291 179.203 176.870 0.070 0.000 1.071 83 L CA 1.550 56.444 54.840 0.089 0.000 0.749 83 L CB -0.529 41.584 42.059 0.090 0.000 0.890 83 L HN 0.102 nan 8.230 nan 0.000 0.431 84 M N -0.742 118.890 119.600 0.053 0.000 2.175 84 M HA -0.114 4.369 4.480 0.004 0.000 0.264 84 M C 2.262 178.578 176.300 0.027 0.000 1.063 84 M CA 1.987 57.312 55.300 0.042 0.000 1.119 84 M CB -1.742 30.879 32.600 0.035 0.000 1.377 84 M HN 0.597 nan 8.290 nan 0.000 0.415 85 T N -2.886 111.677 114.554 0.014 0.000 2.857 85 T HA -0.060 4.293 4.350 0.004 0.000 0.266 85 T C 1.812 176.527 174.700 0.025 0.000 1.048 85 T CA 1.754 63.860 62.100 0.009 0.000 1.139 85 T CB -0.821 68.037 68.868 -0.016 0.000 0.874 85 T HN 0.241 nan 8.240 nan 0.000 0.455 86 T N 2.077 116.655 114.554 0.040 0.000 2.821 86 T HA 0.154 4.507 4.350 0.004 0.000 0.267 86 T C 1.890 176.612 174.700 0.037 0.000 1.046 86 T CA 1.015 63.144 62.100 0.049 0.000 1.139 86 T CB -0.422 68.487 68.868 0.068 0.000 0.871 86 T HN 0.371 nan 8.240 nan 0.000 0.454 87 I N 0.597 121.185 120.570 0.030 0.000 2.315 87 I HA -0.117 4.056 4.170 0.004 0.000 0.248 87 I C 2.271 178.395 176.117 0.012 0.000 1.117 87 I CA 0.773 62.079 61.300 0.009 0.000 1.404 87 I CB -0.273 37.725 38.000 -0.003 0.000 1.071 87 I HN 0.188 nan 8.210 nan 0.000 0.419 88 L N 0.581 121.816 121.223 0.020 0.000 2.046 88 L HA -0.204 4.139 4.340 0.004 0.000 0.208 88 L C 2.243 179.133 176.870 0.034 0.000 1.077 88 L CA 1.684 56.538 54.840 0.024 0.000 0.747 88 L CB -0.556 41.515 42.059 0.021 0.000 0.896 88 L HN 0.146 nan 8.230 nan 0.000 0.432 89 L N -0.097 121.147 121.223 0.036 0.000 2.046 89 L HA -0.221 4.122 4.340 0.004 0.000 0.208 89 L C 2.550 179.450 176.870 0.051 0.000 1.077 89 L CA 1.986 56.853 54.840 0.045 0.000 0.747 89 L CB -0.907 41.179 42.059 0.045 0.000 0.896 89 L HN 0.381 nan 8.230 nan 0.000 0.432 90 K N -0.735 119.689 120.400 0.040 0.000 2.057 90 K HA -0.197 4.125 4.320 0.004 0.000 0.207 90 K C 1.457 178.082 176.600 0.041 0.000 1.049 90 K CA 1.800 58.108 56.287 0.035 0.000 0.931 90 K CB -0.153 32.356 32.500 0.015 0.000 0.714 90 K HN 0.354 nan 8.250 nan 0.000 0.440 91 D N -0.081 120.341 120.400 0.037 0.000 2.348 91 D HA -0.079 4.564 4.640 0.004 0.000 0.216 91 D C 1.317 177.678 176.300 0.103 0.000 0.970 91 D CA 0.454 54.483 54.000 0.048 0.000 0.889 91 D CB 0.514 41.333 40.800 0.032 0.000 0.912 91 D HN 0.016 nan 8.370 nan 0.000 0.524 92 V N -0.059 119.924 119.914 0.114 0.000 3.604 92 V HA 0.194 4.317 4.120 0.004 0.000 0.277 92 V C 1.697 177.900 176.094 0.182 0.000 1.399 92 V CA -0.116 62.293 62.300 0.182 0.000 1.034 92 V CB 0.405 32.295 31.823 0.112 0.000 0.824 92 V HN 0.078 nan 8.190 nan 0.000 0.439 93 I N 0.590 121.232 120.570 0.120 0.000 2.264 93 I HA -0.314 3.858 4.170 0.004 0.000 0.248 93 I C 2.273 178.440 176.117 0.084 0.000 1.111 93 I CA 2.262 63.622 61.300 0.100 0.000 1.382 93 I CB -0.074 37.977 38.000 0.085 0.000 1.060 93 I HN 0.652 nan 8.210 nan 0.000 0.418 94 H N 0.061 119.113 119.070 -0.031 0.000 2.353 94 H HA -0.284 4.274 4.556 0.004 0.000 0.298 94 H C 2.018 177.251 175.328 -0.159 0.000 1.103 94 H CA 2.603 58.575 56.048 -0.125 0.000 1.293 94 H CB -0.310 29.305 29.762 -0.244 0.000 1.372 94 H HN 0.505 nan 8.280 nan 0.000 0.501 95 H N -0.731 118.294 119.070 -0.074 0.000 2.423 95 H HA -0.002 4.556 4.556 0.004 0.000 0.297 95 H C 2.350 177.605 175.328 -0.122 0.000 1.075 95 H CA 1.244 57.216 56.048 -0.127 0.000 1.342 95 H CB 0.055 29.808 29.762 -0.015 0.000 1.395 95 H HN 0.295 nan 8.280 nan 0.000 0.530 96 L N -0.167 121.079 121.223 0.038 0.000 2.056 96 L HA -0.129 4.213 4.340 0.004 0.000 0.207 96 L C 2.077 178.969 176.870 0.037 0.000 1.078 96 L CA 1.018 55.859 54.840 0.002 0.000 0.749 96 L CB -0.256 41.830 42.059 0.045 0.000 0.901 96 L HN 0.300 nan 8.230 nan 0.000 0.433 97 I N -0.284 120.328 120.570 0.070 0.000 2.179 97 I HA -0.278 3.895 4.170 0.004 0.000 0.242 97 I C 2.601 178.750 176.117 0.053 0.000 1.088 97 I CA 1.165 62.570 61.300 0.175 0.000 1.357 97 I CB -0.203 37.870 38.000 0.122 0.000 1.051 97 I HN 0.262 nan 8.210 nan 0.000 0.409 98 E N 1.533 121.624 120.200 -0.181 0.000 2.085 98 E HA -0.217 4.135 4.350 0.004 0.000 0.194 98 E C 2.127 178.662 176.600 -0.108 0.000 0.994 98 E CA 1.533 57.791 56.400 -0.237 0.000 0.801 98 E CB -0.327 29.142 29.700 -0.384 0.000 0.743 98 E HN 0.421 nan 8.360 nan 0.000 0.453 99 L N -0.681 120.498 121.223 -0.072 0.000 2.093 99 L HA -0.161 4.181 4.340 0.004 0.000 0.208 99 L C 2.018 178.884 176.870 -0.007 0.000 1.085 99 L CA 0.966 55.764 54.840 -0.070 0.000 0.755 99 L CB -0.357 41.622 42.059 -0.132 0.000 0.904 99 L HN 0.232 nan 8.230 nan 0.000 0.435 100 Y N -0.064 120.277 120.300 0.068 0.000 2.395 100 Y HA -0.159 4.394 4.550 0.004 0.000 0.293 100 Y C 2.546 178.583 175.900 0.228 0.000 1.123 100 Y CA 0.872 59.074 58.100 0.171 0.000 1.227 100 Y CB -0.191 38.424 38.460 0.258 0.000 1.012 100 Y HN 0.076 nan 8.280 nan 0.000 0.552 101 K N 0.132 120.609 120.400 0.129 0.000 2.296 101 K HA -0.028 4.295 4.320 0.004 0.000 0.200 101 K C 0.685 177.195 176.600 -0.150 0.000 1.048 101 K CA 0.377 56.438 56.287 -0.377 0.000 0.966 101 K CB 0.254 32.337 32.500 -0.695 0.000 0.754 101 K HN 0.132 nan 8.250 nan 0.000 0.466 102 R N 0.000 120.474 120.500 -0.043 0.000 2.786 102 R HA 0.000 4.342 4.340 0.004 0.000 0.208 102 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 102 R CB 0.000 30.284 30.300 -0.028 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535