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 3k7c_1_D DATA FIRST_RESID 6 DATA SEQUENCE SNPEDLAKNF TKDLYSGDTK SVXSYIDLSE AKSDEEKTFV SDKITQVVAE DATA SEQUENCE NAAKAKRXGG VKDIQIEEKT INKDSAKIRV LVLFNNDNNQ SSNVFLAKKD DATA SEQUENCE RKWLVLLK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.686 174.600 0.143 0.000 1.055 6 S CA 0.000 58.276 58.200 0.127 0.000 1.107 6 S CB 0.000 63.290 63.200 0.150 0.000 0.593 7 N N 1.591 120.314 118.700 0.039 0.000 2.445 7 N HA 0.449 5.189 4.740 -0.000 0.000 0.264 7 N C -1.581 173.740 175.510 -0.315 0.000 1.227 7 N CA -1.427 51.571 53.050 -0.087 0.000 0.963 7 N CB 0.051 38.501 38.487 -0.061 0.000 1.188 7 N HN 0.020 nan 8.380 nan 0.000 0.491 8 P HA -0.070 nan 4.420 nan 0.000 0.223 8 P C 0.300 177.372 177.300 -0.379 0.000 1.151 8 P CA 1.176 63.823 63.100 -0.756 0.000 0.787 8 P CB 0.268 31.175 31.700 -1.321 0.000 0.788 9 E N 0.201 120.229 120.200 -0.287 0.000 2.072 9 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 9 E C 1.758 178.286 176.600 -0.119 0.000 0.985 9 E CA 1.264 57.556 56.400 -0.180 0.000 0.801 9 E CB -0.599 29.017 29.700 -0.140 0.000 0.750 9 E HN 0.223 nan 8.360 nan 0.000 0.452 10 D N 0.096 120.440 120.400 -0.093 0.000 2.149 10 D HA -0.093 4.546 4.640 -0.000 0.000 0.201 10 D C 1.901 178.192 176.300 -0.016 0.000 0.972 10 D CA 0.465 54.442 54.000 -0.038 0.000 0.835 10 D CB -0.158 40.637 40.800 -0.009 0.000 0.966 10 D HN 0.048 nan 8.370 nan 0.000 0.476 11 L N 0.871 122.081 121.223 -0.022 0.000 2.046 11 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 11 L C 2.170 178.988 176.870 -0.086 0.000 1.077 11 L CA 1.525 56.374 54.840 0.014 0.000 0.747 11 L CB -0.427 41.665 42.059 0.055 0.000 0.896 11 L HN -0.040 nan 8.230 nan 0.000 0.432 12 A N -0.993 121.764 122.820 -0.105 0.000 1.898 12 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 12 A C 2.321 179.894 177.584 -0.017 0.000 1.181 12 A CA 1.681 53.667 52.037 -0.086 0.000 0.620 12 A CB -0.404 18.524 19.000 -0.120 0.000 0.819 12 A HN 0.425 nan 8.150 nan 0.000 0.442 13 K N -0.198 120.176 120.400 -0.043 0.000 2.057 13 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 13 K C 1.748 178.326 176.600 -0.037 0.000 1.050 13 K CA 1.303 57.570 56.287 -0.034 0.000 0.935 13 K CB -0.252 32.224 32.500 -0.041 0.000 0.715 13 K HN 0.432 nan 8.250 nan 0.000 0.439 14 N N 0.723 119.396 118.700 -0.045 0.000 2.120 14 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 14 N C 1.760 177.140 175.510 -0.218 0.000 1.024 14 N CA 1.013 54.039 53.050 -0.041 0.000 0.852 14 N CB -0.283 38.261 38.487 0.095 0.000 1.003 14 N HN 0.098 nan 8.380 nan 0.000 0.424 15 F N 2.354 121.896 119.950 -0.680 0.000 2.126 15 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 15 F C 2.300 177.929 175.800 -0.285 0.000 1.096 15 F CA 1.421 58.952 58.000 -0.782 0.000 1.255 15 F CB -0.615 37.984 39.000 -0.669 0.000 0.997 15 F HN -0.076 nan 8.300 nan 0.000 0.479 16 T N 0.540 114.989 114.554 -0.176 0.000 2.701 16 T HA -0.214 4.136 4.350 -0.000 0.000 0.263 16 T C 1.919 176.595 174.700 -0.040 0.000 1.040 16 T CA 1.629 63.661 62.100 -0.112 0.000 1.147 16 T CB -0.374 68.535 68.868 0.068 0.000 0.865 16 T HN 0.263 nan 8.240 nan 0.000 0.426 17 K N 0.970 121.353 120.400 -0.028 0.000 2.015 17 K HA -0.242 4.078 4.320 -0.000 0.000 0.216 17 K C 1.829 178.421 176.600 -0.013 0.000 1.052 17 K CA 2.204 58.493 56.287 0.004 0.000 0.937 17 K CB -0.225 32.275 32.500 -0.001 0.000 0.719 17 K HN 0.156 nan 8.250 nan 0.000 0.446 18 D N 0.510 120.870 120.400 -0.066 0.000 2.144 18 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 18 D C 1.893 178.108 176.300 -0.141 0.000 0.978 18 D CA 0.783 54.757 54.000 -0.044 0.000 0.833 18 D CB -0.255 40.593 40.800 0.080 0.000 0.961 18 D HN 0.180 nan 8.370 nan 0.000 0.470 19 L N -0.106 120.916 121.223 -0.336 0.000 1.971 19 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 19 L C 2.073 178.736 176.870 -0.345 0.000 1.072 19 L CA 1.748 56.318 54.840 -0.450 0.000 0.758 19 L CB -0.763 40.850 42.059 -0.744 0.000 0.889 19 L HN 0.067 nan 8.230 nan 0.000 0.433 20 Y N -0.784 119.456 120.300 -0.099 0.000 2.439 20 Y HA -0.134 4.415 4.550 -0.000 0.000 0.292 20 Y C 2.744 178.643 175.900 -0.002 0.000 1.130 20 Y CA 1.109 59.201 58.100 -0.013 0.000 1.254 20 Y CB -0.372 38.108 38.460 0.033 0.000 1.000 20 Y HN 0.452 nan 8.280 nan 0.000 0.554 21 S N -1.132 114.618 115.700 0.083 0.000 2.522 21 S HA 0.154 4.624 4.470 -0.000 0.000 0.227 21 S C 1.856 176.468 174.600 0.019 0.000 0.986 21 S CA 0.572 58.805 58.200 0.054 0.000 0.929 21 S CB -0.274 62.949 63.200 0.038 0.000 0.769 21 S HN 0.591 nan 8.310 nan 0.000 0.529 22 G N 1.167 109.957 108.800 -0.016 0.000 2.157 22 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 22 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 22 G C -0.179 174.707 174.900 -0.023 0.000 0.979 22 G CA 0.120 45.203 45.100 -0.028 0.000 0.650 22 G HN 0.609 nan 8.290 nan 0.000 0.529 23 D N 1.066 121.456 120.400 -0.017 0.000 2.508 23 D HA 0.428 5.068 4.640 -0.000 0.000 0.224 23 D C 1.792 178.094 176.300 0.003 0.000 1.171 23 D CA 0.579 54.580 54.000 0.002 0.000 1.006 23 D CB -0.005 40.808 40.800 0.023 0.000 1.073 23 D HN 0.169 nan 8.370 nan 0.000 0.513 24 T N 2.114 116.665 114.554 -0.006 0.000 2.788 24 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 24 T C 1.690 176.400 174.700 0.016 0.000 1.044 24 T CA 0.987 63.084 62.100 -0.003 0.000 1.139 24 T CB 0.208 69.069 68.868 -0.012 0.000 0.867 24 T HN 0.201 nan 8.240 nan 0.000 0.454 25 K N 1.358 121.765 120.400 0.011 0.000 2.025 25 K HA 0.104 4.424 4.320 -0.000 0.000 0.207 25 K C 2.683 179.286 176.600 0.006 0.000 1.049 25 K CA 0.984 57.275 56.287 0.006 0.000 0.933 25 K CB -0.689 31.810 32.500 -0.002 0.000 0.714 25 K HN 0.167 nan 8.250 nan 0.000 0.438 26 S N 0.194 115.905 115.700 0.018 0.000 2.368 26 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 26 S C 1.079 175.743 174.600 0.106 0.000 1.029 26 S CA 0.405 58.607 58.200 0.004 0.000 0.988 26 S CB -0.167 63.077 63.200 0.074 0.000 0.838 26 S HN -0.008 nan 8.310 nan 0.000 0.462 30 Y N 2.304 122.676 120.300 0.120 0.000 2.519 30 Y HA 0.525 5.075 4.550 -0.000 0.000 0.287 30 Y C 1.102 177.038 175.900 0.061 0.000 1.128 30 Y CA -0.114 58.056 58.100 0.116 0.000 1.282 30 Y CB 0.088 38.670 38.460 0.204 0.000 1.027 30 Y HN 0.287 nan 8.280 nan 0.000 0.551 31 I N 0.956 121.651 120.570 0.208 0.000 2.472 31 I HA 0.004 4.174 4.170 -0.000 0.000 0.290 31 I C -0.162 176.005 176.117 0.084 0.000 1.016 31 I CA -0.546 60.830 61.300 0.126 0.000 1.348 31 I CB 0.792 38.874 38.000 0.138 0.000 1.417 31 I HN -0.011 nan 8.210 nan 0.000 0.521 32 D N 6.452 126.889 120.400 0.062 0.000 2.338 32 D HA 0.166 4.806 4.640 -0.000 0.000 0.255 32 D C 0.151 176.478 176.300 0.045 0.000 1.237 32 D CA 0.170 54.200 54.000 0.048 0.000 0.883 32 D CB 0.553 41.378 40.800 0.041 0.000 1.087 32 D HN 0.342 nan 8.370 nan 0.000 0.485 33 L N 3.012 124.259 121.223 0.041 0.000 2.872 33 L HA 0.107 4.447 4.340 -0.000 0.000 0.245 33 L C 1.981 178.868 176.870 0.029 0.000 1.211 33 L CA -0.156 54.708 54.840 0.040 0.000 1.013 33 L CB -0.055 42.028 42.059 0.041 0.000 1.326 33 L HN 0.385 nan 8.230 nan 0.000 0.525 34 S N -0.679 115.034 115.700 0.022 0.000 2.423 34 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 34 S C 2.010 176.618 174.600 0.013 0.000 1.014 34 S CA 1.214 59.422 58.200 0.013 0.000 0.965 34 S CB -0.231 62.973 63.200 0.005 0.000 0.785 34 S HN 0.513 nan 8.310 nan 0.000 0.495 35 E N 1.636 121.846 120.200 0.016 0.000 2.152 35 E HA 0.416 4.766 4.350 -0.000 0.000 0.192 35 E C 1.428 178.040 176.600 0.019 0.000 0.983 35 E CA 0.781 57.190 56.400 0.014 0.000 0.818 35 E CB -1.013 28.695 29.700 0.013 0.000 0.758 35 E HN 0.960 nan 8.360 nan 0.000 0.467 36 A N 1.165 124.004 122.820 0.031 0.000 2.993 36 A HA 0.312 4.632 4.320 -0.000 0.000 0.281 36 A C 1.579 179.180 177.584 0.029 0.000 1.847 36 A CA 0.392 52.453 52.037 0.039 0.000 1.470 36 A CB -0.521 18.514 19.000 0.058 0.000 1.028 36 A HN 0.176 nan 8.150 nan 0.000 0.604 37 K N 0.530 120.941 120.400 0.019 0.000 2.167 37 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 37 K C 1.441 178.050 176.600 0.014 0.000 1.052 37 K CA 1.145 57.440 56.287 0.013 0.000 0.956 37 K CB -0.155 32.349 32.500 0.006 0.000 0.735 37 K HN 0.985 nan 8.250 nan 0.000 0.451 38 S N 0.337 116.047 115.700 0.017 0.000 2.713 38 S HA 0.265 4.735 4.470 -0.000 0.000 0.283 38 S C 0.559 175.175 174.600 0.026 0.000 1.161 38 S CA -0.699 57.512 58.200 0.017 0.000 0.999 38 S CB 1.197 64.405 63.200 0.013 0.000 1.039 38 S HN 0.113 nan 8.310 nan 0.000 0.548 39 D N 1.150 121.565 120.400 0.024 0.000 2.097 39 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 39 D C 2.145 178.471 176.300 0.043 0.000 0.989 39 D CA 1.742 55.760 54.000 0.029 0.000 0.827 39 D CB -0.281 40.533 40.800 0.023 0.000 0.966 39 D HN 0.866 nan 8.370 nan 0.000 0.456 40 E N 1.187 121.412 120.200 0.042 0.000 2.153 40 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 40 E C 1.643 178.301 176.600 0.096 0.000 0.988 40 E CA 0.908 57.344 56.400 0.060 0.000 0.811 40 E CB -0.493 29.231 29.700 0.041 0.000 0.746 40 E HN 0.399 nan 8.360 nan 0.000 0.466 41 E N 1.271 121.517 120.200 0.076 0.000 2.072 41 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 41 E C 2.177 178.864 176.600 0.145 0.000 0.985 41 E CA 1.020 57.485 56.400 0.108 0.000 0.801 41 E CB 0.004 29.739 29.700 0.058 0.000 0.750 41 E HN 0.258 nan 8.360 nan 0.000 0.452 42 K N 0.270 120.725 120.400 0.092 0.000 2.026 42 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 42 K C 2.363 179.005 176.600 0.070 0.000 1.048 42 K CA 1.587 57.918 56.287 0.074 0.000 0.929 42 K CB -0.269 32.259 32.500 0.047 0.000 0.713 42 K HN 0.049 nan 8.250 nan 0.000 0.439 43 T N 1.499 116.095 114.554 0.071 0.000 2.635 43 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 43 T C 1.507 176.244 174.700 0.062 0.000 1.040 43 T CA 1.685 63.819 62.100 0.058 0.000 1.156 43 T CB -0.462 68.444 68.868 0.064 0.000 0.863 43 T HN 0.213 nan 8.240 nan 0.000 0.430 44 F N 1.903 121.859 119.950 0.011 0.000 2.065 44 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 44 F C 2.269 178.079 175.800 0.016 0.000 1.112 44 F CA 1.130 59.137 58.000 0.012 0.000 1.212 44 F CB -0.729 38.277 39.000 0.010 0.000 0.975 44 F HN -0.060 nan 8.300 nan 0.000 0.476 45 V N -0.708 119.205 119.914 -0.001 0.000 2.343 45 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 45 V C 2.646 178.663 176.094 -0.128 0.000 1.051 45 V CA 1.949 64.205 62.300 -0.074 0.000 1.036 45 V CB -1.102 30.766 31.823 0.075 0.000 0.654 45 V HN 0.517 nan 8.190 nan 0.000 0.451 46 S N -0.533 115.126 115.700 -0.069 0.000 2.359 46 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 46 S C 1.982 176.521 174.600 -0.102 0.000 1.035 46 S CA 1.922 60.089 58.200 -0.056 0.000 1.018 46 S CB -0.477 62.710 63.200 -0.023 0.000 0.876 46 S HN 0.681 nan 8.310 nan 0.000 0.448 47 D N 0.765 121.074 120.400 -0.151 0.000 2.092 47 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 47 D C 2.053 178.222 176.300 -0.218 0.000 0.994 47 D CA 1.354 55.254 54.000 -0.166 0.000 0.828 47 D CB -0.294 40.404 40.800 -0.170 0.000 0.963 47 D HN 0.312 nan 8.370 nan 0.000 0.450 48 K N 0.464 120.637 120.400 -0.380 0.000 2.057 48 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 48 K C 2.115 178.615 176.600 -0.168 0.000 1.049 48 K CA 0.716 56.803 56.287 -0.334 0.000 0.931 48 K CB -0.496 31.680 32.500 -0.540 0.000 0.714 48 K HN 0.103 nan 8.250 nan 0.000 0.440 49 I N 1.189 121.681 120.570 -0.131 0.000 2.286 49 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 49 I C 1.813 177.896 176.117 -0.058 0.000 1.115 49 I CA 1.530 62.797 61.300 -0.056 0.000 1.392 49 I CB -1.431 36.565 38.000 -0.006 0.000 1.065 49 I HN 0.254 nan 8.210 nan 0.000 0.418 50 T N 0.795 115.309 114.554 -0.066 0.000 2.720 50 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 50 T C 1.892 176.558 174.700 -0.058 0.000 1.037 50 T CA 1.497 63.564 62.100 -0.055 0.000 1.144 50 T CB -0.234 68.603 68.868 -0.051 0.000 0.864 50 T HN 0.433 nan 8.240 nan 0.000 0.444 51 Q N 0.151 119.909 119.800 -0.069 0.000 2.046 51 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 51 Q C 2.608 178.575 176.000 -0.055 0.000 0.975 51 Q CA 1.057 56.825 55.803 -0.058 0.000 0.836 51 Q CB -0.374 28.327 28.738 -0.062 0.000 0.896 51 Q HN 0.320 nan 8.270 nan 0.000 0.428 52 V N 0.285 120.163 119.914 -0.061 0.000 2.407 52 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 52 V C 2.180 178.218 176.094 -0.093 0.000 1.055 52 V CA 1.322 63.585 62.300 -0.062 0.000 1.049 52 V CB -0.388 31.409 31.823 -0.045 0.000 0.662 52 V HN 0.190 nan 8.190 nan 0.000 0.455 53 V N 0.269 120.126 119.914 -0.095 0.000 2.270 53 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 53 V C 2.753 178.792 176.094 -0.091 0.000 1.043 53 V CA 2.006 64.235 62.300 -0.119 0.000 1.014 53 V CB -1.213 30.552 31.823 -0.096 0.000 0.645 53 V HN 0.548 nan 8.190 nan 0.000 0.447 54 A N 0.792 123.576 122.820 -0.061 0.000 1.927 54 A HA -0.310 4.009 4.320 -0.000 0.000 0.220 54 A C 2.247 179.809 177.584 -0.037 0.000 1.185 54 A CA 2.378 54.390 52.037 -0.042 0.000 0.639 54 A CB -0.558 18.422 19.000 -0.033 0.000 0.820 54 A HN 0.812 nan 8.150 nan 0.000 0.451 55 E N -0.999 119.175 120.200 -0.043 0.000 2.122 55 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 55 E C 1.532 178.114 176.600 -0.030 0.000 0.977 55 E CA 0.859 57.241 56.400 -0.030 0.000 0.820 55 E CB -0.535 29.151 29.700 -0.024 0.000 0.770 55 E HN 0.641 nan 8.360 nan 0.000 0.462 56 N N 1.366 120.021 118.700 -0.075 0.000 2.166 56 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 56 N C 1.977 177.483 175.510 -0.007 0.000 1.019 56 N CA 1.334 54.317 53.050 -0.110 0.000 0.856 56 N CB -0.087 38.170 38.487 -0.383 0.000 0.993 56 N HN 0.295 nan 8.380 nan 0.000 0.426 57 A N 1.500 124.304 122.820 -0.027 0.000 1.877 57 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 57 A C 2.442 180.062 177.584 0.060 0.000 1.186 57 A CA 1.720 53.784 52.037 0.046 0.000 0.620 57 A CB -0.779 18.227 19.000 0.009 0.000 0.822 57 A HN 0.311 nan 8.150 nan 0.000 0.443 58 A N -0.085 122.748 122.820 0.022 0.000 1.917 58 A HA -0.224 4.095 4.320 -0.000 0.000 0.219 58 A C 2.267 179.856 177.584 0.008 0.000 1.182 58 A CA 2.817 54.861 52.037 0.011 0.000 0.633 58 A CB -0.801 18.197 19.000 -0.003 0.000 0.819 58 A HN 0.549 nan 8.150 nan 0.000 0.448 59 K N -0.370 120.040 120.400 0.017 0.000 2.009 59 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 59 K C 2.329 178.886 176.600 -0.071 0.000 1.049 59 K CA 1.838 58.110 56.287 -0.024 0.000 0.929 59 K CB -1.333 31.179 32.500 0.020 0.000 0.714 59 K HN 0.883 nan 8.250 nan 0.000 0.440 60 A N 1.163 124.041 122.820 0.095 0.000 1.892 60 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 60 A C 2.330 179.952 177.584 0.065 0.000 1.188 60 A CA 2.373 54.505 52.037 0.159 0.000 0.631 60 A CB -0.649 18.577 19.000 0.377 0.000 0.822 60 A HN 0.688 nan 8.150 nan 0.000 0.447 61 K N -0.650 119.780 120.400 0.050 0.000 2.057 61 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 61 K C 1.533 178.125 176.600 -0.013 0.000 1.049 61 K CA 0.769 57.070 56.287 0.025 0.000 0.931 61 K CB -0.151 32.361 32.500 0.021 0.000 0.714 61 K HN 0.435 nan 8.250 nan 0.000 0.440 65 G N -0.885 107.986 108.800 0.119 0.000 2.746 65 G HA2 0.169 4.129 3.960 -0.000 0.000 0.685 65 G HA3 0.169 4.129 3.960 -0.000 0.000 0.685 65 G C -0.319 174.700 174.900 0.198 0.000 1.350 65 G CA -0.360 44.830 45.100 0.149 0.000 0.837 65 G HN 1.155 nan 8.290 nan 0.000 0.564 66 V N 1.505 121.467 119.914 0.080 0.000 2.488 66 V HA 0.340 4.460 4.120 -0.000 0.000 0.277 66 V C 1.686 177.709 176.094 -0.117 0.000 1.046 66 V CA 1.037 63.247 62.300 -0.150 0.000 0.986 66 V CB 1.373 33.063 31.823 -0.222 0.000 0.989 66 V HN 0.981 nan 8.190 nan 0.000 0.475 67 K N 2.670 122.974 120.400 -0.160 0.000 2.166 67 K HA 0.079 4.398 4.320 -0.000 0.000 0.201 67 K C 0.298 176.828 176.600 -0.117 0.000 1.052 67 K CA 0.796 57.022 56.287 -0.102 0.000 0.969 67 K CB 0.381 32.835 32.500 -0.076 0.000 0.761 67 K HN 0.798 nan 8.250 nan 0.000 0.459 68 D N -0.981 119.314 120.400 -0.174 0.000 2.648 68 D HA 0.312 4.952 4.640 -0.000 0.000 0.244 68 D C -1.650 174.537 176.300 -0.189 0.000 1.244 68 D CA -0.524 53.390 54.000 -0.144 0.000 0.772 68 D CB 1.446 42.180 40.800 -0.110 0.000 1.379 68 D HN 0.036 nan 8.370 nan 0.000 0.428 69 I N 2.151 122.636 120.570 -0.141 0.000 2.466 69 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 69 I C -0.337 175.721 176.117 -0.098 0.000 1.026 69 I CA -0.558 60.659 61.300 -0.137 0.000 1.078 69 I CB 1.897 39.831 38.000 -0.111 0.000 1.249 69 I HN 0.217 nan 8.210 nan 0.000 0.429 70 Q N 5.609 125.351 119.800 -0.096 0.000 2.495 70 Q HA 0.658 4.998 4.340 -0.000 0.000 0.287 70 Q C -1.226 174.731 176.000 -0.071 0.000 1.078 70 Q CA -0.956 54.801 55.803 -0.076 0.000 0.793 70 Q CB 3.512 32.207 28.738 -0.072 0.000 1.459 70 Q HN 0.507 nan 8.270 nan 0.000 0.422 71 I N 1.034 121.564 120.570 -0.066 0.000 2.377 71 I HA 0.203 4.372 4.170 -0.000 0.000 0.293 71 I C 0.614 176.694 176.117 -0.061 0.000 0.987 71 I CA -0.159 61.100 61.300 -0.069 0.000 1.185 71 I CB 1.535 39.489 38.000 -0.076 0.000 1.341 71 I HN 0.743 nan 8.210 nan 0.000 0.455 72 E N 3.200 123.364 120.200 -0.061 0.000 2.244 72 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 72 E C -0.110 176.459 176.600 -0.051 0.000 0.939 72 E CA 0.438 56.807 56.400 -0.051 0.000 0.884 72 E CB 0.772 30.445 29.700 -0.045 0.000 0.850 72 E HN 0.524 nan 8.360 nan 0.000 0.481 73 E N 0.493 120.656 120.200 -0.062 0.000 2.413 73 E HA 0.324 4.674 4.350 -0.000 0.000 0.277 73 E C -0.999 175.551 176.600 -0.084 0.000 0.958 73 E CA -0.520 55.842 56.400 -0.063 0.000 0.779 73 E CB 2.443 32.108 29.700 -0.059 0.000 1.278 73 E HN 0.027 nan 8.360 nan 0.000 0.456 74 K N -0.785 119.567 120.400 -0.080 0.000 2.572 74 K HA 0.605 4.925 4.320 -0.000 0.000 0.263 74 K C -1.430 175.123 176.600 -0.078 0.000 0.932 74 K CA -0.682 55.546 56.287 -0.099 0.000 0.838 74 K CB 1.680 34.115 32.500 -0.108 0.000 1.366 74 K HN 0.260 nan 8.250 nan 0.000 0.425 75 T N 3.237 117.741 114.554 -0.083 0.000 2.949 75 T HA 0.470 4.820 4.350 -0.000 0.000 0.300 75 T C -0.691 173.978 174.700 -0.051 0.000 0.988 75 T CA -0.591 61.480 62.100 -0.048 0.000 0.993 75 T CB 0.351 69.205 68.868 -0.025 0.000 0.984 75 T HN 0.493 nan 8.240 nan 0.000 0.442 76 I N 4.216 124.764 120.570 -0.037 0.000 2.447 76 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 76 I C -0.097 176.051 176.117 0.053 0.000 1.023 76 I CA -0.954 60.329 61.300 -0.027 0.000 1.083 76 I CB 1.822 39.764 38.000 -0.097 0.000 1.245 76 I HN 0.651 nan 8.210 nan 0.000 0.434 77 N N 4.031 122.807 118.700 0.126 0.000 2.741 77 N HA 0.433 5.173 4.740 -0.000 0.000 0.310 77 N C 0.396 176.043 175.510 0.230 0.000 1.295 77 N CA -0.909 52.226 53.050 0.141 0.000 0.893 77 N CB 0.769 39.320 38.487 0.106 0.000 1.247 77 N HN 0.284 nan 8.380 nan 0.000 0.596 78 K N -1.238 119.253 120.400 0.153 0.000 2.103 78 K HA -0.132 4.187 4.320 -0.000 0.000 0.207 78 K C -0.023 176.623 176.600 0.077 0.000 1.048 78 K CA 1.932 58.295 56.287 0.127 0.000 0.930 78 K CB -0.529 32.000 32.500 0.048 0.000 0.716 78 K HN 0.793 nan 8.250 nan 0.000 0.444 79 D N -1.102 119.340 120.400 0.070 0.000 2.582 79 D HA 0.097 4.737 4.640 -0.000 0.000 0.246 79 D C -0.633 175.729 176.300 0.103 0.000 1.334 79 D CA -0.518 53.426 54.000 -0.094 0.000 0.805 79 D CB 0.047 40.769 40.800 -0.130 0.000 1.087 79 D HN 0.110 nan 8.370 nan 0.000 0.499 80 S N -1.260 114.652 115.700 0.353 0.000 2.550 80 S HA 0.879 5.349 4.470 -0.000 0.000 0.270 80 S C -1.099 173.699 174.600 0.330 0.000 1.145 80 S CA -0.747 57.690 58.200 0.394 0.000 0.852 80 S CB 1.960 65.289 63.200 0.214 0.000 1.119 80 S HN 0.600 nan 8.310 nan 0.000 0.465 81 A N 0.998 123.941 122.820 0.205 0.000 2.572 81 A HA 0.861 5.181 4.320 -0.000 0.000 0.295 81 A C -1.240 176.317 177.584 -0.044 0.000 1.072 81 A CA -0.841 51.187 52.037 -0.015 0.000 0.691 81 A CB 1.843 20.671 19.000 -0.288 0.000 1.291 81 A HN 0.962 nan 8.150 nan 0.000 0.404 82 K N 2.291 122.609 120.400 -0.137 0.000 2.545 82 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 82 K C -1.805 174.627 176.600 -0.281 0.000 0.948 82 K CA -0.349 55.744 56.287 -0.324 0.000 0.827 82 K CB 0.887 33.219 32.500 -0.279 0.000 1.128 82 K HN 0.646 nan 8.250 nan 0.000 0.429 83 I N 4.304 124.688 120.570 -0.311 0.000 2.418 83 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 83 I C -0.216 175.780 176.117 -0.202 0.000 1.008 83 I CA -1.004 60.164 61.300 -0.220 0.000 1.104 83 I CB 1.834 39.715 38.000 -0.199 0.000 1.264 83 I HN 0.553 nan 8.210 nan 0.000 0.438 84 R N 6.124 126.534 120.500 -0.150 0.000 2.242 84 R HA 0.449 4.788 4.340 -0.000 0.000 0.334 84 R C -1.291 174.960 176.300 -0.081 0.000 1.071 84 R CA -0.319 55.716 56.100 -0.109 0.000 0.922 84 R CB 0.741 30.992 30.300 -0.081 0.000 1.023 84 R HN 0.457 nan 8.270 nan 0.000 0.458 85 V N 6.630 126.508 119.914 -0.060 0.000 2.407 85 V HA 0.229 4.349 4.120 -0.000 0.000 0.278 85 V C -0.222 175.848 176.094 -0.040 0.000 1.037 85 V CA -0.832 61.441 62.300 -0.046 0.000 0.900 85 V CB 1.238 33.051 31.823 -0.016 0.000 0.983 85 V HN 0.611 nan 8.190 nan 0.000 0.459 86 L N 6.906 128.091 121.223 -0.063 0.000 2.275 86 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 86 L C -0.298 176.485 176.870 -0.145 0.000 1.046 86 L CA 0.283 55.074 54.840 -0.081 0.000 0.805 86 L CB 1.537 43.552 42.059 -0.073 0.000 1.193 86 L HN 0.454 nan 8.230 nan 0.000 0.426 87 V N 6.386 126.167 119.914 -0.222 0.000 2.435 87 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 87 V C -0.324 175.454 176.094 -0.527 0.000 1.030 87 V CA -0.582 61.442 62.300 -0.461 0.000 0.881 87 V CB 1.564 32.932 31.823 -0.757 0.000 0.983 87 V HN 0.528 nan 8.190 nan 0.000 0.445 88 L N 5.491 126.410 121.223 -0.507 0.000 2.313 88 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 88 L C -0.501 176.081 176.870 -0.480 0.000 1.013 88 L CA 0.218 54.851 54.840 -0.345 0.000 0.816 88 L CB 1.072 43.019 42.059 -0.186 0.000 1.236 88 L HN 0.392 nan 8.230 nan 0.000 0.419 89 F N 1.272 121.155 119.950 -0.111 0.000 2.403 89 F HA 0.383 4.910 4.527 -0.000 0.000 0.326 89 F C 1.633 177.393 175.800 -0.068 0.000 1.081 89 F CA -0.509 57.428 58.000 -0.105 0.000 1.041 89 F CB 0.794 39.728 39.000 -0.110 0.000 1.234 89 F HN 0.456 nan 8.300 nan 0.000 0.503 90 N N 1.200 119.984 118.700 0.139 0.000 2.289 90 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 90 N C 1.290 176.835 175.510 0.059 0.000 1.016 90 N CA 0.958 54.047 53.050 0.065 0.000 0.872 90 N CB -0.388 38.127 38.487 0.048 0.000 0.973 90 N HN 0.592 nan 8.380 nan 0.000 0.433 91 N N 0.792 119.539 118.700 0.078 0.000 2.571 91 N HA -0.139 4.601 4.740 -0.000 0.000 0.189 91 N C -0.093 175.441 175.510 0.041 0.000 1.154 91 N CA 0.685 53.759 53.050 0.040 0.000 0.907 91 N CB -0.026 38.467 38.487 0.010 0.000 0.977 91 N HN -0.034 nan 8.380 nan 0.000 0.449 92 D N -1.854 118.581 120.400 0.059 0.000 2.839 92 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 92 D C -1.038 175.294 176.300 0.053 0.000 0.988 92 D CA 0.476 54.500 54.000 0.040 0.000 1.009 92 D CB -1.614 39.198 40.800 0.019 0.000 1.067 92 D HN 0.365 nan 8.370 nan 0.000 0.444 93 N N 1.098 119.850 118.700 0.087 0.000 2.530 93 N HA 0.405 5.145 4.740 -0.000 0.000 0.277 93 N C -0.223 175.404 175.510 0.196 0.000 1.168 93 N CA 0.118 53.232 53.050 0.105 0.000 0.979 93 N CB 0.515 39.044 38.487 0.069 0.000 1.141 93 N HN 0.169 nan 8.380 nan 0.000 0.459 94 N N 0.875 119.657 118.700 0.137 0.000 2.240 94 N HA 0.394 5.134 4.740 -0.000 0.000 0.302 94 N C -0.981 174.601 175.510 0.119 0.000 1.106 94 N CA -0.528 52.582 53.050 0.099 0.000 0.778 94 N CB 1.905 40.396 38.487 0.006 0.000 1.431 94 N HN 0.389 nan 8.380 nan 0.000 0.479 95 Q N 0.080 119.945 119.800 0.108 0.000 2.359 95 Q HA 0.633 4.973 4.340 -0.000 0.000 0.274 95 Q C -0.997 175.031 176.000 0.046 0.000 1.074 95 Q CA -0.893 54.976 55.803 0.110 0.000 0.810 95 Q CB 2.508 31.374 28.738 0.213 0.000 1.342 95 Q HN 0.722 nan 8.270 nan 0.000 0.427 96 S N 0.281 116.008 115.700 0.045 0.000 2.568 96 S HA 0.899 5.369 4.470 -0.000 0.000 0.293 96 S C -0.603 174.025 174.600 0.047 0.000 1.089 96 S CA -0.495 57.721 58.200 0.027 0.000 0.945 96 S CB 1.980 65.180 63.200 0.000 0.000 1.077 96 S HN 0.729 nan 8.310 nan 0.000 0.485 97 S N 1.195 116.919 115.700 0.041 0.000 2.611 97 S HA 0.539 5.009 4.470 -0.000 0.000 0.268 97 S C -1.756 172.843 174.600 -0.003 0.000 1.156 97 S CA -1.108 57.118 58.200 0.045 0.000 0.817 97 S CB 0.764 64.019 63.200 0.092 0.000 1.122 97 S HN 0.688 nan 8.310 nan 0.000 0.466 98 N N 0.451 119.130 118.700 -0.034 0.000 2.499 98 N HA 0.484 5.223 4.740 -0.000 0.000 0.281 98 N C -0.992 174.399 175.510 -0.199 0.000 1.098 98 N CA -0.242 52.686 53.050 -0.204 0.000 0.979 98 N CB 1.561 39.815 38.487 -0.388 0.000 1.121 98 N HN 0.541 nan 8.380 nan 0.000 0.466 99 V N 3.364 123.116 119.914 -0.269 0.000 2.398 99 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 99 V C -0.414 175.464 176.094 -0.361 0.000 1.026 99 V CA -0.639 61.540 62.300 -0.201 0.000 0.868 99 V CB 0.345 32.089 31.823 -0.132 0.000 0.982 99 V HN 0.394 nan 8.190 nan 0.000 0.443 100 F N 5.578 125.484 119.950 -0.073 0.000 2.420 100 F HA 0.739 5.266 4.527 -0.000 0.000 0.342 100 F C -0.157 175.616 175.800 -0.046 0.000 1.113 100 F CA -0.596 57.378 58.000 -0.043 0.000 1.059 100 F CB 1.340 40.331 39.000 -0.015 0.000 1.128 100 F HN 0.208 nan 8.300 nan 0.000 0.475 101 L N 2.949 124.267 121.223 0.159 0.000 2.370 101 L HA 0.885 5.225 4.340 -0.000 0.000 0.266 101 L C -0.418 176.667 176.870 0.357 0.000 1.002 101 L CA -0.839 54.123 54.840 0.203 0.000 0.818 101 L CB 1.932 44.077 42.059 0.142 0.000 1.325 101 L HN 0.672 nan 8.230 nan 0.000 0.418 102 A N 1.304 124.323 122.820 0.331 0.000 2.374 102 A HA 0.712 5.031 4.320 -0.000 0.000 0.317 102 A C -0.830 176.789 177.584 0.058 0.000 1.094 102 A CA -0.688 51.482 52.037 0.222 0.000 0.765 102 A CB 1.404 20.457 19.000 0.090 0.000 1.268 102 A HN 0.646 nan 8.150 nan 0.000 0.438 103 K N 2.186 122.326 120.400 -0.433 0.000 2.268 103 K HA 0.336 4.656 4.320 -0.000 0.000 0.276 103 K C -0.825 175.567 176.600 -0.346 0.000 1.080 103 K CA -0.082 55.764 56.287 -0.736 0.000 0.910 103 K CB 0.202 31.848 32.500 -1.424 0.000 1.163 103 K HN 0.637 nan 8.250 nan 0.000 0.465 104 K N 3.742 124.019 120.400 -0.205 0.000 2.259 104 K HA 0.164 4.484 4.320 -0.000 0.000 0.252 104 K C -0.440 176.089 176.600 -0.118 0.000 0.936 104 K CA -0.837 55.375 56.287 -0.126 0.000 0.810 104 K CB 1.312 33.773 32.500 -0.064 0.000 1.143 104 K HN 0.736 nan 8.250 nan 0.000 0.427 105 D N 0.340 120.682 120.400 -0.097 0.000 3.528 105 D HA -0.225 4.414 4.640 -0.000 0.000 0.163 105 D C 0.487 176.715 176.300 -0.120 0.000 1.069 105 D CA 1.215 55.164 54.000 -0.084 0.000 1.082 105 D CB -0.073 40.692 40.800 -0.057 0.000 0.538 105 D HN 0.377 nan 8.370 nan 0.000 0.579 106 R N -0.120 120.317 120.500 -0.106 0.000 2.397 106 R HA 0.170 4.510 4.340 -0.000 0.000 0.241 106 R C -0.117 176.089 176.300 -0.157 0.000 0.914 106 R CA 0.830 56.853 56.100 -0.129 0.000 1.071 106 R CB -0.089 30.166 30.300 -0.075 0.000 1.116 106 R HN 0.413 nan 8.270 nan 0.000 0.524 107 K N -0.521 119.799 120.400 -0.135 0.000 2.159 107 K HA 0.353 4.673 4.320 -0.000 0.000 0.266 107 K C -0.754 175.775 176.600 -0.118 0.000 0.975 107 K CA -0.764 55.478 56.287 -0.075 0.000 0.865 107 K CB 1.297 33.802 32.500 0.008 0.000 1.087 107 K HN 0.021 nan 8.250 nan 0.000 0.446 108 W N 3.011 124.326 121.300 0.025 0.000 2.210 108 W HA 0.251 4.911 4.660 -0.000 0.000 0.330 108 W C -0.144 176.396 176.519 0.036 0.000 1.334 108 W CA -0.303 57.058 57.345 0.026 0.000 1.227 108 W CB 0.447 29.923 29.460 0.025 0.000 1.178 108 W HN 0.298 nan 8.180 nan 0.000 0.560 109 L N 2.959 124.363 121.223 0.301 0.000 2.434 109 L HA 0.419 4.759 4.340 -0.000 0.000 0.260 109 L C -0.500 176.448 176.870 0.130 0.000 0.983 109 L CA -1.465 53.485 54.840 0.183 0.000 0.820 109 L CB 1.729 43.853 42.059 0.109 0.000 1.361 109 L HN -0.053 nan 8.230 nan 0.000 0.410 110 V N 3.350 123.279 119.914 0.025 0.000 2.572 110 V HA 0.165 4.285 4.120 -0.000 0.000 0.291 110 V C 0.301 176.366 176.094 -0.049 0.000 1.039 110 V CA -0.100 62.120 62.300 -0.134 0.000 1.055 110 V CB 1.024 32.534 31.823 -0.521 0.000 0.969 110 V HN 0.420 nan 8.190 nan 0.000 0.482 111 L N 5.634 126.857 121.223 0.000 0.000 2.334 111 L HA 0.455 4.795 4.340 -0.000 0.000 0.277 111 L C -0.123 176.760 176.870 0.021 0.000 1.075 111 L CA -0.501 54.358 54.840 0.030 0.000 0.804 111 L CB 0.964 43.058 42.059 0.059 0.000 1.174 111 L HN 0.417 nan 8.230 nan 0.000 0.438 112 L N 3.458 124.699 121.223 0.029 0.000 2.315 112 L HA 0.297 4.636 4.340 -0.000 0.000 0.283 112 L C 0.723 177.598 176.870 0.010 0.000 1.089 112 L CA -0.125 54.741 54.840 0.045 0.000 0.833 112 L CB 0.451 42.549 42.059 0.065 0.000 1.170 112 L HN 0.747 nan 8.230 nan 0.000 0.442 113 K N 0.000 120.405 120.400 0.009 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 113 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543