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_B 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 0.000 174.671 174.600 0.118 0.000 1.055 6 S CA 0.000 58.275 58.200 0.125 0.000 1.107 6 S CB 0.000 63.269 63.200 0.114 0.000 0.593 7 N N 1.553 120.253 118.700 -0.000 0.000 2.472 7 N HA 0.681 5.421 4.740 -0.000 0.000 0.289 7 N C -1.868 173.455 175.510 -0.311 0.000 1.156 7 N CA -1.739 51.217 53.050 -0.158 0.000 0.940 7 N CB 0.918 39.335 38.487 -0.116 0.000 1.200 7 N HN -0.047 nan 8.380 nan 0.000 0.511 8 P HA -0.021 nan 4.420 nan 0.000 0.225 8 P C 0.369 177.488 177.300 -0.302 0.000 1.156 8 P CA 0.970 63.711 63.100 -0.597 0.000 0.787 8 P CB 0.375 31.417 31.700 -1.096 0.000 0.802 9 E N 0.458 120.506 120.200 -0.253 0.000 2.031 9 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 9 E C 1.850 178.399 176.600 -0.085 0.000 0.994 9 E CA 1.521 57.831 56.400 -0.150 0.000 0.800 9 E CB -0.615 29.009 29.700 -0.126 0.000 0.752 9 E HN 0.201 nan 8.360 nan 0.000 0.447 10 D N 0.128 120.491 120.400 -0.062 0.000 2.123 10 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 10 D C 1.933 178.261 176.300 0.048 0.000 0.992 10 D CA 0.792 54.790 54.000 -0.003 0.000 0.833 10 D CB -0.224 40.583 40.800 0.011 0.000 0.954 10 D HN 0.044 nan 8.370 nan 0.000 0.455 11 L N 1.139 122.394 121.223 0.054 0.000 2.012 11 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 11 L C 2.478 179.393 176.870 0.076 0.000 1.073 11 L CA 1.563 56.498 54.840 0.158 0.000 0.748 11 L CB -1.005 41.151 42.059 0.162 0.000 0.891 11 L HN -0.036 nan 8.230 nan 0.000 0.431 12 A N -0.974 121.843 122.820 -0.004 0.000 1.908 12 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 12 A C 2.353 179.959 177.584 0.037 0.000 1.181 12 A CA 1.950 53.985 52.037 -0.003 0.000 0.627 12 A CB -0.444 18.523 19.000 -0.055 0.000 0.818 12 A HN 0.414 nan 8.150 nan 0.000 0.445 13 K N -0.564 119.843 120.400 0.011 0.000 2.025 13 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 13 K C 1.723 178.332 176.600 0.014 0.000 1.049 13 K CA 1.414 57.703 56.287 0.004 0.000 0.933 13 K CB -0.271 32.225 32.500 -0.008 0.000 0.714 13 K HN 0.424 nan 8.250 nan 0.000 0.438 14 N N 0.806 119.536 118.700 0.049 0.000 2.188 14 N HA -0.145 4.594 4.740 -0.000 0.000 0.184 14 N C 1.611 177.100 175.510 -0.035 0.000 1.018 14 N CA 0.861 53.964 53.050 0.088 0.000 0.858 14 N CB -0.434 38.198 38.487 0.242 0.000 0.989 14 N HN 0.102 nan 8.380 nan 0.000 0.426 15 F N 2.207 121.866 119.950 -0.485 0.000 2.095 15 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 15 F C 2.145 177.765 175.800 -0.300 0.000 1.104 15 F CA 1.427 58.940 58.000 -0.811 0.000 1.232 15 F CB -0.765 37.712 39.000 -0.871 0.000 0.987 15 F HN -0.067 nan 8.300 nan 0.000 0.475 16 T N -0.205 114.250 114.554 -0.165 0.000 2.720 16 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 16 T C 2.105 176.782 174.700 -0.038 0.000 1.037 16 T CA 1.912 63.951 62.100 -0.102 0.000 1.144 16 T CB -0.486 68.408 68.868 0.044 0.000 0.864 16 T HN 0.199 nan 8.240 nan 0.000 0.444 17 K N 1.381 121.759 120.400 -0.037 0.000 2.009 17 K HA -0.170 4.149 4.320 -0.000 0.000 0.210 17 K C 1.989 178.585 176.600 -0.007 0.000 1.049 17 K CA 1.869 58.158 56.287 0.003 0.000 0.929 17 K CB -1.001 31.506 32.500 0.012 0.000 0.714 17 K HN 0.464 nan 8.250 nan 0.000 0.440 18 D N 0.073 120.435 120.400 -0.063 0.000 2.144 18 D HA -0.083 4.556 4.640 -0.000 0.000 0.199 18 D C 1.897 178.108 176.300 -0.149 0.000 0.984 18 D CA 1.187 55.153 54.000 -0.057 0.000 0.834 18 D CB -0.349 40.461 40.800 0.018 0.000 0.955 18 D HN 0.237 nan 8.370 nan 0.000 0.465 19 L N -0.329 120.700 121.223 -0.324 0.000 2.046 19 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 19 L C 1.881 178.531 176.870 -0.366 0.000 1.077 19 L CA 1.611 56.184 54.840 -0.445 0.000 0.747 19 L CB -0.548 41.084 42.059 -0.711 0.000 0.896 19 L HN 0.043 nan 8.230 nan 0.000 0.432 20 Y N -1.449 118.784 120.300 -0.112 0.000 2.519 20 Y HA -0.036 4.514 4.550 -0.000 0.000 0.287 20 Y C 2.552 178.449 175.900 -0.005 0.000 1.128 20 Y CA 0.824 58.911 58.100 -0.021 0.000 1.282 20 Y CB -0.201 38.279 38.460 0.032 0.000 1.027 20 Y HN 0.364 nan 8.280 nan 0.000 0.551 21 S N -1.343 114.404 115.700 0.079 0.000 2.593 21 S HA 0.258 4.728 4.470 -0.000 0.000 0.217 21 S C 1.762 176.372 174.600 0.017 0.000 0.966 21 S CA 0.433 58.665 58.200 0.054 0.000 0.914 21 S CB -0.134 63.092 63.200 0.043 0.000 0.776 21 S HN 0.547 nan 8.310 nan 0.000 0.523 22 G N 1.290 110.080 108.800 -0.018 0.000 2.157 22 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 22 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 22 G C -0.151 174.736 174.900 -0.021 0.000 0.979 22 G CA 0.130 45.214 45.100 -0.027 0.000 0.650 22 G HN 0.604 nan 8.290 nan 0.000 0.529 23 D N 1.013 121.403 120.400 -0.016 0.000 2.563 23 D HA 0.452 5.092 4.640 -0.000 0.000 0.222 23 D C 1.805 178.109 176.300 0.007 0.000 1.145 23 D CA 0.430 54.433 54.000 0.006 0.000 1.001 23 D CB -0.132 40.684 40.800 0.026 0.000 1.049 23 D HN 0.126 nan 8.370 nan 0.000 0.515 24 T N 1.387 115.940 114.554 -0.002 0.000 2.778 24 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 24 T C 1.730 176.455 174.700 0.041 0.000 1.050 24 T CA 1.065 63.169 62.100 0.007 0.000 1.137 24 T CB 0.187 69.054 68.868 -0.001 0.000 0.860 24 T HN 0.376 nan 8.240 nan 0.000 0.468 25 K N 0.685 121.109 120.400 0.041 0.000 2.025 25 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 25 K C 2.610 179.257 176.600 0.079 0.000 1.049 25 K CA 1.301 57.618 56.287 0.051 0.000 0.933 25 K CB -0.131 32.389 32.500 0.034 0.000 0.714 25 K HN 0.182 nan 8.250 nan 0.000 0.438 26 S N 0.584 116.341 115.700 0.095 0.000 2.348 26 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 26 S C 1.124 175.916 174.600 0.321 0.000 1.033 26 S CA 0.720 59.017 58.200 0.161 0.000 1.010 26 S CB -0.144 63.165 63.200 0.182 0.000 0.891 26 S HN 0.097 nan 8.310 nan 0.000 0.442 30 Y N 2.037 122.412 120.300 0.125 0.000 2.500 30 Y HA 0.566 5.115 4.550 -0.001 0.000 0.270 30 Y C 0.902 176.810 175.900 0.012 0.000 1.134 30 Y CA -0.297 57.853 58.100 0.083 0.000 1.293 30 Y CB 0.210 38.740 38.460 0.118 0.000 1.063 30 Y HN 0.295 nan 8.280 nan 0.000 0.534 31 I N 0.814 121.496 120.570 0.187 0.000 2.396 31 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 31 I C -0.148 176.009 176.117 0.067 0.000 0.999 31 I CA -0.639 60.720 61.300 0.098 0.000 1.310 31 I CB 0.819 38.896 38.000 0.127 0.000 1.404 31 I HN -0.082 nan 8.210 nan 0.000 0.496 32 D N 6.903 127.328 120.400 0.042 0.000 2.367 32 D HA 0.061 4.701 4.640 -0.000 0.000 0.255 32 D C 0.485 176.805 176.300 0.034 0.000 1.300 32 D CA 0.456 54.475 54.000 0.032 0.000 0.959 32 D CB 0.515 41.328 40.800 0.021 0.000 1.064 32 D HN 0.428 nan 8.370 nan 0.000 0.509 33 L N 2.616 123.861 121.223 0.036 0.000 2.607 33 L HA -0.016 4.324 4.340 -0.000 0.000 0.228 33 L C 2.089 178.973 176.870 0.023 0.000 1.123 33 L CA 0.077 54.939 54.840 0.037 0.000 0.890 33 L CB -0.037 42.050 42.059 0.046 0.000 1.103 33 L HN 0.379 nan 8.230 nan 0.000 0.468 34 S N -0.460 115.248 115.700 0.014 0.000 2.419 34 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 34 S C 1.967 176.567 174.600 0.001 0.000 1.016 34 S CA 1.298 59.500 58.200 0.005 0.000 0.974 34 S CB -0.240 62.958 63.200 -0.002 0.000 0.786 34 S HN 0.524 nan 8.310 nan 0.000 0.492 35 E N 1.682 121.883 120.200 0.002 0.000 2.106 35 E HA 0.390 4.740 4.350 -0.000 0.000 0.192 35 E C 1.244 177.841 176.600 -0.004 0.000 0.984 35 E CA 0.884 57.282 56.400 -0.004 0.000 0.806 35 E CB -1.067 28.629 29.700 -0.006 0.000 0.750 35 E HN 1.048 nan 8.360 nan 0.000 0.458 36 A N 1.518 124.342 122.820 0.006 0.000 2.438 36 A HA 0.355 4.675 4.320 -0.000 0.000 0.280 36 A C 1.284 178.871 177.584 0.005 0.000 1.160 36 A CA -0.187 51.854 52.037 0.007 0.000 0.821 36 A CB 0.317 19.334 19.000 0.028 0.000 1.101 36 A HN 0.233 nan 8.150 nan 0.000 0.515 37 K N 2.007 122.404 120.400 -0.005 0.000 1.991 37 K HA -0.010 4.309 4.320 -0.000 0.000 0.208 37 K C 1.289 177.889 176.600 0.000 0.000 1.038 37 K CA 1.519 57.803 56.287 -0.005 0.000 0.943 37 K CB -1.148 31.345 32.500 -0.012 0.000 0.736 37 K HN 0.776 nan 8.250 nan 0.000 0.440 38 S N 1.523 117.222 115.700 -0.002 0.000 2.652 38 S HA 0.146 4.616 4.470 -0.000 0.000 0.270 38 S C 0.669 175.277 174.600 0.014 0.000 1.243 38 S CA -0.665 57.537 58.200 0.003 0.000 0.999 38 S CB 1.088 64.286 63.200 -0.004 0.000 0.973 38 S HN 0.061 nan 8.310 nan 0.000 0.544 39 D N 0.637 121.048 120.400 0.017 0.000 2.178 39 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 39 D C 1.703 178.027 176.300 0.040 0.000 0.980 39 D CA 1.407 55.423 54.000 0.027 0.000 0.842 39 D CB -0.365 40.448 40.800 0.023 0.000 0.948 39 D HN 0.866 nan 8.370 nan 0.000 0.472 40 E N 0.957 121.178 120.200 0.035 0.000 2.049 40 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 40 E C 1.747 178.393 176.600 0.076 0.000 1.007 40 E CA 1.370 57.799 56.400 0.049 0.000 0.809 40 E CB 0.099 29.811 29.700 0.020 0.000 0.749 40 E HN 0.312 nan 8.360 nan 0.000 0.450 41 E N 0.160 120.383 120.200 0.037 0.000 2.051 41 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 41 E C 2.197 178.863 176.600 0.110 0.000 0.991 41 E CA 1.223 57.646 56.400 0.039 0.000 0.799 41 E CB -0.000 29.694 29.700 -0.010 0.000 0.748 41 E HN 0.150 nan 8.360 nan 0.000 0.449 42 K N 0.170 120.617 120.400 0.079 0.000 2.044 42 K HA -0.139 4.180 4.320 -0.000 0.000 0.210 42 K C 2.298 178.957 176.600 0.100 0.000 1.049 42 K CA 1.881 58.217 56.287 0.081 0.000 0.927 42 K CB -0.238 32.294 32.500 0.053 0.000 0.713 42 K HN 0.034 nan 8.250 nan 0.000 0.443 43 T N 0.676 115.290 114.554 0.100 0.000 2.674 43 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 43 T C 1.473 176.242 174.700 0.115 0.000 1.039 43 T CA 1.334 63.488 62.100 0.090 0.000 1.150 43 T CB -0.417 68.498 68.868 0.078 0.000 0.864 43 T HN 0.211 nan 8.240 nan 0.000 0.427 44 F N 1.667 121.623 119.950 0.010 0.000 2.063 44 F HA -0.215 4.312 4.527 0.000 0.000 0.298 44 F C 2.309 178.117 175.800 0.013 0.000 1.109 44 F CA 1.204 59.210 58.000 0.010 0.000 1.212 44 F CB -0.576 38.428 39.000 0.008 0.000 0.973 44 F HN -0.101 nan 8.300 nan 0.000 0.480 45 V N -0.794 119.301 119.914 0.301 0.000 2.287 45 V HA -0.324 3.795 4.120 -0.000 0.000 0.248 45 V C 2.619 178.746 176.094 0.055 0.000 1.053 45 V CA 2.208 64.621 62.300 0.189 0.000 1.027 45 V CB -0.799 31.127 31.823 0.171 0.000 0.646 45 V HN 0.520 nan 8.190 nan 0.000 0.447 46 S N -1.004 114.727 115.700 0.051 0.000 2.368 46 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 46 S C 1.927 176.517 174.600 -0.016 0.000 1.029 46 S CA 1.712 59.928 58.200 0.027 0.000 0.988 46 S CB -0.456 62.765 63.200 0.036 0.000 0.838 46 S HN 0.712 nan 8.310 nan 0.000 0.462 47 D N 1.065 121.434 120.400 -0.052 0.000 2.087 47 D HA -0.123 4.516 4.640 -0.000 0.000 0.192 47 D C 2.065 178.286 176.300 -0.132 0.000 0.993 47 D CA 1.277 55.218 54.000 -0.098 0.000 0.828 47 D CB -0.232 40.483 40.800 -0.140 0.000 0.968 47 D HN 0.336 nan 8.370 nan 0.000 0.448 48 K N -0.004 120.271 120.400 -0.209 0.000 2.044 48 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 48 K C 2.497 179.046 176.600 -0.084 0.000 1.049 48 K CA 0.968 57.146 56.287 -0.181 0.000 0.927 48 K CB -0.365 32.001 32.500 -0.223 0.000 0.713 48 K HN 0.311 nan 8.250 nan 0.000 0.443 49 I N 1.059 121.604 120.570 -0.042 0.000 2.226 49 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 49 I C 2.227 178.325 176.117 -0.031 0.000 1.100 49 I CA 1.399 62.694 61.300 -0.009 0.000 1.374 49 I CB -0.509 37.514 38.000 0.039 0.000 1.057 49 I HN 0.194 nan 8.210 nan 0.000 0.413 50 T N 0.008 114.542 114.554 -0.034 0.000 2.737 50 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 50 T C 1.808 176.476 174.700 -0.052 0.000 1.040 50 T CA 1.458 63.534 62.100 -0.039 0.000 1.142 50 T CB -0.314 68.534 68.868 -0.034 0.000 0.861 50 T HN 0.461 nan 8.240 nan 0.000 0.456 51 Q N 0.059 119.822 119.800 -0.062 0.000 2.096 51 Q HA 0.022 4.361 4.340 -0.000 0.000 0.197 51 Q C 2.619 178.580 176.000 -0.065 0.000 0.964 51 Q CA 0.780 56.545 55.803 -0.063 0.000 0.838 51 Q CB -0.290 28.405 28.738 -0.072 0.000 0.906 51 Q HN 0.325 nan 8.270 nan 0.000 0.444 52 V N 0.315 120.187 119.914 -0.069 0.000 2.261 52 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 52 V C 2.216 178.233 176.094 -0.128 0.000 1.047 52 V CA 1.535 63.785 62.300 -0.084 0.000 1.015 52 V CB -0.451 31.331 31.823 -0.068 0.000 0.642 52 V HN 0.195 nan 8.190 nan 0.000 0.446 53 V N 0.311 120.149 119.914 -0.127 0.000 2.332 53 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 53 V C 2.665 178.687 176.094 -0.120 0.000 1.055 53 V CA 2.157 64.363 62.300 -0.156 0.000 1.038 53 V CB -1.162 30.590 31.823 -0.119 0.000 0.651 53 V HN 0.578 nan 8.190 nan 0.000 0.450 54 A N -0.497 122.274 122.820 -0.081 0.000 1.930 54 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 54 A C 2.281 179.833 177.584 -0.053 0.000 1.175 54 A CA 1.859 53.862 52.037 -0.057 0.000 0.627 54 A CB -0.443 18.531 19.000 -0.044 0.000 0.815 54 A HN 0.639 nan 8.150 nan 0.000 0.443 55 E N 0.163 120.326 120.200 -0.061 0.000 2.072 55 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 55 E C 1.804 178.379 176.600 -0.043 0.000 0.985 55 E CA 1.396 57.768 56.400 -0.047 0.000 0.801 55 E CB -0.253 29.421 29.700 -0.044 0.000 0.750 55 E HN 0.775 nan 8.360 nan 0.000 0.452 56 N N -0.002 118.639 118.700 -0.099 0.000 2.120 56 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 56 N C 1.878 177.411 175.510 0.040 0.000 1.024 56 N CA 0.986 53.965 53.050 -0.118 0.000 0.852 56 N CB -0.180 37.947 38.487 -0.600 0.000 1.003 56 N HN 0.197 nan 8.380 nan 0.000 0.424 57 A N 1.197 124.004 122.820 -0.021 0.000 1.877 57 A HA -0.048 4.271 4.320 -0.000 0.000 0.216 57 A C 2.316 179.921 177.584 0.036 0.000 1.186 57 A CA 1.774 53.832 52.037 0.035 0.000 0.620 57 A CB -0.913 18.085 19.000 -0.003 0.000 0.822 57 A HN 0.357 nan 8.150 nan 0.000 0.443 58 A N -0.564 122.258 122.820 0.004 0.000 1.969 58 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 58 A C 2.144 179.715 177.584 -0.023 0.000 1.169 58 A CA 1.847 53.879 52.037 -0.010 0.000 0.635 58 A CB -0.408 18.580 19.000 -0.019 0.000 0.810 58 A HN 0.516 nan 8.150 nan 0.000 0.445 59 K N -0.134 120.257 120.400 -0.014 0.000 2.026 59 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 59 K C 2.191 178.697 176.600 -0.156 0.000 1.048 59 K CA 1.265 57.511 56.287 -0.068 0.000 0.929 59 K CB -0.329 32.169 32.500 -0.004 0.000 0.713 59 K HN 0.361 nan 8.250 nan 0.000 0.439 60 A N 1.248 124.065 122.820 -0.004 0.000 1.902 60 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 60 A C 2.181 179.746 177.584 -0.032 0.000 1.181 60 A CA 1.946 53.990 52.037 0.012 0.000 0.623 60 A CB -0.593 18.602 19.000 0.325 0.000 0.818 60 A HN 0.269 nan 8.150 nan 0.000 0.443 61 K N -0.163 120.235 120.400 -0.004 0.000 2.063 61 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 61 K C 1.475 178.045 176.600 -0.051 0.000 1.048 61 K CA 1.437 57.717 56.287 -0.012 0.000 0.928 61 K CB -0.708 31.789 32.500 -0.004 0.000 0.713 61 K HN 0.720 nan 8.250 nan 0.000 0.442 65 G N -0.900 107.955 108.800 0.091 0.000 2.756 65 G HA2 0.158 4.118 3.960 -0.000 0.000 0.678 65 G HA3 0.158 4.118 3.960 -0.000 0.000 0.678 65 G C -0.322 174.710 174.900 0.219 0.000 1.349 65 G CA -0.338 44.848 45.100 0.143 0.000 0.847 65 G HN 1.151 nan 8.290 nan 0.000 0.548 66 V N 1.215 121.208 119.914 0.131 0.000 2.488 66 V HA 0.367 4.487 4.120 -0.000 0.000 0.277 66 V C 1.663 177.739 176.094 -0.031 0.000 1.046 66 V CA 0.984 63.276 62.300 -0.013 0.000 0.986 66 V CB 1.374 33.145 31.823 -0.086 0.000 0.989 66 V HN 0.998 nan 8.190 nan 0.000 0.475 67 K N 2.717 123.073 120.400 -0.073 0.000 2.099 67 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 67 K C 0.391 176.943 176.600 -0.080 0.000 1.047 67 K CA 0.919 57.172 56.287 -0.056 0.000 0.963 67 K CB 0.325 32.795 32.500 -0.050 0.000 0.759 67 K HN 0.813 nan 8.250 nan 0.000 0.451 68 D N -1.392 118.929 120.400 -0.132 0.000 2.639 68 D HA 0.378 5.018 4.640 -0.000 0.000 0.271 68 D C -1.658 174.540 176.300 -0.170 0.000 1.254 68 D CA -0.574 53.354 54.000 -0.120 0.000 0.810 68 D CB 1.478 42.222 40.800 -0.092 0.000 1.351 68 D HN 0.047 nan 8.370 nan 0.000 0.427 69 I N 1.604 122.096 120.570 -0.130 0.000 2.534 69 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 69 I C -0.666 175.393 176.117 -0.097 0.000 1.077 69 I CA -0.463 60.755 61.300 -0.135 0.000 1.051 69 I CB 1.960 39.895 38.000 -0.109 0.000 1.234 69 I HN 0.185 nan 8.210 nan 0.000 0.425 70 Q N 5.564 125.305 119.800 -0.099 0.000 2.416 70 Q HA 0.621 4.960 4.340 -0.000 0.000 0.281 70 Q C -1.237 174.718 176.000 -0.075 0.000 1.067 70 Q CA -0.860 54.896 55.803 -0.079 0.000 0.809 70 Q CB 3.683 32.374 28.738 -0.079 0.000 1.418 70 Q HN 0.519 nan 8.270 nan 0.000 0.411 71 I N 1.542 122.073 120.570 -0.066 0.000 2.331 71 I HA 0.145 4.314 4.170 -0.000 0.000 0.292 71 I C 0.709 176.789 176.117 -0.063 0.000 0.998 71 I CA 0.121 61.381 61.300 -0.068 0.000 1.267 71 I CB 1.235 39.193 38.000 -0.071 0.000 1.386 71 I HN 0.756 nan 8.210 nan 0.000 0.476 72 E N 3.925 124.087 120.200 -0.063 0.000 2.330 72 E HA 0.129 4.478 4.350 -0.000 0.000 0.200 72 E C -0.384 176.184 176.600 -0.053 0.000 0.922 72 E CA 0.395 56.762 56.400 -0.055 0.000 0.935 72 E CB 0.755 30.425 29.700 -0.051 0.000 0.917 72 E HN 0.621 nan 8.360 nan 0.000 0.491 73 E N 0.240 120.402 120.200 -0.064 0.000 2.366 73 E HA 0.410 4.759 4.350 -0.000 0.000 0.278 73 E C -1.228 175.321 176.600 -0.085 0.000 0.923 73 E CA -0.549 55.812 56.400 -0.066 0.000 0.761 73 E CB 2.531 32.194 29.700 -0.062 0.000 1.231 73 E HN -0.175 nan 8.360 nan 0.000 0.443 74 K N 1.106 121.459 120.400 -0.078 0.000 2.482 74 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 74 K C -1.382 175.173 176.600 -0.074 0.000 0.936 74 K CA -0.644 55.589 56.287 -0.091 0.000 0.791 74 K CB 2.380 34.829 32.500 -0.085 0.000 1.213 74 K HN 0.318 nan 8.250 nan 0.000 0.428 75 T N 3.556 118.062 114.554 -0.081 0.000 2.963 75 T HA 0.483 4.833 4.350 -0.000 0.000 0.328 75 T C -0.615 174.067 174.700 -0.031 0.000 1.048 75 T CA -0.505 61.569 62.100 -0.044 0.000 1.033 75 T CB 0.089 68.939 68.868 -0.031 0.000 1.010 75 T HN 0.367 nan 8.240 nan 0.000 0.469 76 I N 4.028 124.587 120.570 -0.018 0.000 2.619 76 I HA 0.511 4.680 4.170 -0.000 0.000 0.292 76 I C -0.400 175.750 176.117 0.055 0.000 1.100 76 I CA -0.996 60.302 61.300 -0.003 0.000 1.043 76 I CB 2.234 40.182 38.000 -0.086 0.000 1.239 76 I HN 0.538 nan 8.210 nan 0.000 0.420 77 N N 3.818 122.598 118.700 0.132 0.000 3.369 77 N HA 0.469 5.208 4.740 -0.000 0.000 0.362 77 N C 0.808 176.460 175.510 0.236 0.000 1.523 77 N CA -0.210 52.925 53.050 0.141 0.000 0.684 77 N CB 0.144 38.693 38.487 0.102 0.000 1.796 77 N HN 0.310 nan 8.380 nan 0.000 0.641 78 K N -0.812 119.688 120.400 0.167 0.000 2.032 78 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 78 K C 0.957 177.634 176.600 0.128 0.000 1.048 78 K CA 2.455 58.834 56.287 0.152 0.000 0.927 78 K CB -1.465 31.071 32.500 0.059 0.000 0.712 78 K HN 0.904 nan 8.250 nan 0.000 0.441 79 D N -2.131 118.311 120.400 0.071 0.000 2.520 79 D HA 0.147 4.787 4.640 -0.000 0.000 0.223 79 D C 0.191 176.484 176.300 -0.012 0.000 1.186 79 D CA 0.480 54.387 54.000 -0.155 0.000 0.821 79 D CB -0.037 40.678 40.800 -0.142 0.000 1.072 79 D HN 0.432 nan 8.370 nan 0.000 0.518 80 S N -0.892 114.993 115.700 0.307 0.000 2.556 80 S HA 0.838 5.308 4.470 -0.000 0.000 0.271 80 S C -1.366 173.460 174.600 0.377 0.000 1.135 80 S CA -0.482 57.939 58.200 0.368 0.000 0.858 80 S CB 2.065 65.380 63.200 0.192 0.000 1.114 80 S HN 0.605 nan 8.310 nan 0.000 0.468 81 A N 1.643 124.637 122.820 0.290 0.000 2.574 81 A HA 0.842 5.162 4.320 -0.000 0.000 0.297 81 A C -1.236 176.346 177.584 -0.004 0.000 1.062 81 A CA -0.764 51.318 52.037 0.075 0.000 0.686 81 A CB 1.820 20.746 19.000 -0.123 0.000 1.285 81 A HN 0.927 nan 8.150 nan 0.000 0.403 82 K N 2.459 122.775 120.400 -0.139 0.000 2.541 82 K HA 0.693 5.012 4.320 -0.000 0.000 0.250 82 K C -2.023 174.396 176.600 -0.302 0.000 0.950 82 K CA -0.364 55.690 56.287 -0.389 0.000 0.805 82 K CB 1.040 33.311 32.500 -0.382 0.000 1.166 82 K HN 0.675 nan 8.250 nan 0.000 0.430 83 I N 4.137 124.513 120.570 -0.323 0.000 2.500 83 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 83 I C -0.415 175.591 176.117 -0.185 0.000 1.063 83 I CA -0.886 60.289 61.300 -0.208 0.000 1.062 83 I CB 2.057 39.955 38.000 -0.170 0.000 1.223 83 I HN 0.501 nan 8.210 nan 0.000 0.435 84 R N 5.971 126.387 120.500 -0.140 0.000 2.216 84 R HA 0.524 4.863 4.340 -0.000 0.000 0.332 84 R C -1.328 174.926 176.300 -0.077 0.000 1.056 84 R CA -0.284 55.756 56.100 -0.100 0.000 0.901 84 R CB 0.860 31.113 30.300 -0.078 0.000 1.039 84 R HN 0.443 nan 8.270 nan 0.000 0.456 85 V N 6.507 126.387 119.914 -0.056 0.000 2.427 85 V HA 0.284 4.403 4.120 -0.000 0.000 0.286 85 V C -0.393 175.664 176.094 -0.062 0.000 1.034 85 V CA -0.882 61.387 62.300 -0.051 0.000 0.893 85 V CB 1.417 33.226 31.823 -0.023 0.000 0.982 85 V HN 0.618 nan 8.190 nan 0.000 0.452 86 L N 6.570 127.739 121.223 -0.090 0.000 2.287 86 L HA 0.624 4.964 4.340 -0.000 0.000 0.287 86 L C -0.404 176.344 176.870 -0.203 0.000 1.022 86 L CA 0.157 54.923 54.840 -0.124 0.000 0.814 86 L CB 1.608 43.605 42.059 -0.104 0.000 1.217 86 L HN 0.451 nan 8.230 nan 0.000 0.420 87 V N 6.475 126.196 119.914 -0.320 0.000 2.394 87 V HA 0.395 4.515 4.120 -0.000 0.000 0.282 87 V C -0.283 175.423 176.094 -0.646 0.000 1.031 87 V CA -0.525 61.437 62.300 -0.563 0.000 0.881 87 V CB 1.377 32.650 31.823 -0.917 0.000 0.982 87 V HN 0.525 nan 8.190 nan 0.000 0.451 88 L N 6.052 126.962 121.223 -0.522 0.000 2.265 88 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 88 L C -0.339 176.286 176.870 -0.409 0.000 1.033 88 L CA 0.268 54.888 54.840 -0.367 0.000 0.814 88 L CB 0.603 42.549 42.059 -0.189 0.000 1.203 88 L HN 0.371 nan 8.230 nan 0.000 0.423 89 F N 1.280 121.169 119.950 -0.100 0.000 2.378 89 F HA 0.333 4.860 4.527 0.000 0.000 0.325 89 F C 1.648 177.413 175.800 -0.058 0.000 1.097 89 F CA -0.449 57.498 58.000 -0.089 0.000 1.079 89 F CB 0.586 39.533 39.000 -0.089 0.000 1.240 89 F HN 0.448 nan 8.300 nan 0.000 0.519 90 N N 1.115 119.917 118.700 0.170 0.000 2.550 90 N HA -0.131 4.608 4.740 -0.000 0.000 0.186 90 N C 0.985 176.531 175.510 0.061 0.000 1.110 90 N CA 0.506 53.604 53.050 0.079 0.000 0.912 90 N CB -0.375 38.146 38.487 0.056 0.000 0.968 90 N HN 0.547 nan 8.380 nan 0.000 0.448 91 N N 0.418 119.164 118.700 0.076 0.000 2.383 91 N HA -0.053 4.687 4.740 -0.000 0.000 0.192 91 N C -0.391 175.144 175.510 0.042 0.000 1.141 91 N CA 0.217 53.290 53.050 0.039 0.000 0.851 91 N CB 0.225 38.716 38.487 0.008 0.000 0.976 91 N HN -0.150 nan 8.380 nan 0.000 0.465 92 D N -1.677 118.757 120.400 0.057 0.000 2.911 92 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 92 D C -0.900 175.432 176.300 0.054 0.000 1.041 92 D CA 0.730 54.754 54.000 0.040 0.000 1.013 92 D CB -1.654 39.158 40.800 0.020 0.000 1.093 92 D HN 0.387 nan 8.370 nan 0.000 0.431 93 N N 1.420 120.178 118.700 0.097 0.000 2.529 93 N HA 0.361 5.101 4.740 -0.000 0.000 0.278 93 N C 0.020 175.635 175.510 0.175 0.000 1.146 93 N CA 0.108 53.231 53.050 0.123 0.000 0.980 93 N CB 0.555 39.118 38.487 0.126 0.000 1.124 93 N HN 0.108 nan 8.380 nan 0.000 0.458 94 N N 0.955 119.713 118.700 0.096 0.000 2.328 94 N HA 0.445 5.185 4.740 -0.000 0.000 0.299 94 N C -0.859 174.672 175.510 0.036 0.000 1.179 94 N CA -0.514 52.538 53.050 0.003 0.000 0.793 94 N CB 1.811 40.267 38.487 -0.053 0.000 1.366 94 N HN 0.404 nan 8.380 nan 0.000 0.493 95 Q N -0.096 119.678 119.800 -0.044 0.000 2.379 95 Q HA 0.648 4.987 4.340 -0.000 0.000 0.278 95 Q C -1.161 174.814 176.000 -0.042 0.000 1.068 95 Q CA -0.896 54.916 55.803 0.015 0.000 0.816 95 Q CB 2.564 31.376 28.738 0.122 0.000 1.387 95 Q HN 0.741 nan 8.270 nan 0.000 0.413 96 S N -0.059 115.642 115.700 0.002 0.000 2.564 96 S HA 0.906 5.376 4.470 -0.000 0.000 0.274 96 S C -0.842 173.777 174.600 0.032 0.000 1.124 96 S CA -0.501 57.696 58.200 -0.005 0.000 0.869 96 S CB 1.995 65.180 63.200 -0.025 0.000 1.105 96 S HN 0.734 nan 8.310 nan 0.000 0.472 97 S N 1.115 116.835 115.700 0.034 0.000 2.588 97 S HA 0.573 5.043 4.470 -0.000 0.000 0.269 97 S C -1.775 172.838 174.600 0.022 0.000 1.157 97 S CA -1.110 57.124 58.200 0.056 0.000 0.824 97 S CB 0.806 64.070 63.200 0.106 0.000 1.126 97 S HN 0.665 nan 8.310 nan 0.000 0.464 98 N N 0.597 119.305 118.700 0.013 0.000 2.472 98 N HA 0.472 5.211 4.740 -0.000 0.000 0.277 98 N C -0.936 174.532 175.510 -0.069 0.000 1.081 98 N CA -0.317 52.656 53.050 -0.128 0.000 0.973 98 N CB 1.473 39.779 38.487 -0.302 0.000 1.105 98 N HN 0.553 nan 8.380 nan 0.000 0.470 99 V N 3.749 123.579 119.914 -0.140 0.000 2.370 99 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 99 V C -0.206 175.767 176.094 -0.202 0.000 1.029 99 V CA -0.567 61.699 62.300 -0.057 0.000 0.870 99 V CB -0.149 31.656 31.823 -0.031 0.000 0.984 99 V HN 0.379 nan 8.190 nan 0.000 0.451 100 F N 5.570 125.507 119.950 -0.022 0.000 2.404 100 F HA 0.726 5.252 4.527 -0.001 0.000 0.339 100 F C -0.050 175.746 175.800 -0.007 0.000 1.105 100 F CA -0.538 57.459 58.000 -0.004 0.000 1.087 100 F CB 1.316 40.322 39.000 0.011 0.000 1.143 100 F HN 0.222 nan 8.300 nan 0.000 0.491 101 L N 2.577 123.927 121.223 0.212 0.000 2.371 101 L HA 0.898 5.237 4.340 -0.000 0.000 0.262 101 L C -0.532 176.550 176.870 0.354 0.000 1.006 101 L CA -0.781 54.208 54.840 0.248 0.000 0.818 101 L CB 2.026 44.241 42.059 0.260 0.000 1.354 101 L HN 0.689 nan 8.230 nan 0.000 0.415 102 A N 1.006 123.998 122.820 0.286 0.000 2.435 102 A HA 0.726 5.045 4.320 -0.000 0.000 0.304 102 A C -1.067 176.452 177.584 -0.108 0.000 1.064 102 A CA -0.705 51.410 52.037 0.130 0.000 0.727 102 A CB 1.531 20.556 19.000 0.042 0.000 1.284 102 A HN 0.610 nan 8.150 nan 0.000 0.415 103 K N 1.406 121.451 120.400 -0.592 0.000 2.276 103 K HA 0.477 4.796 4.320 -0.000 0.000 0.285 103 K C -0.954 175.415 176.600 -0.386 0.000 1.062 103 K CA 0.013 55.804 56.287 -0.826 0.000 0.918 103 K CB 0.394 32.105 32.500 -1.316 0.000 1.055 103 K HN 0.639 nan 8.250 nan 0.000 0.477 104 K N 4.024 124.269 120.400 -0.258 0.000 2.542 104 K HA 0.160 4.479 4.320 -0.000 0.000 0.259 104 K C -0.947 175.584 176.600 -0.117 0.000 0.932 104 K CA -0.917 55.281 56.287 -0.148 0.000 0.820 104 K CB 1.585 34.031 32.500 -0.090 0.000 1.345 104 K HN 0.767 nan 8.250 nan 0.000 0.432 105 D N 0.833 121.178 120.400 -0.092 0.000 3.321 105 D HA -0.240 4.400 4.640 -0.000 0.000 0.178 105 D C 0.267 176.504 176.300 -0.106 0.000 1.208 105 D CA 1.384 55.338 54.000 -0.077 0.000 1.074 105 D CB -0.076 40.693 40.800 -0.052 0.000 0.560 105 D HN 0.551 nan 8.370 nan 0.000 0.618 106 R N 1.090 121.538 120.500 -0.087 0.000 2.552 106 R HA 0.212 4.552 4.340 -0.000 0.000 0.314 106 R C -0.235 176.002 176.300 -0.105 0.000 1.041 106 R CA 0.067 56.108 56.100 -0.099 0.000 1.076 106 R CB 0.304 30.572 30.300 -0.053 0.000 1.290 106 R HN 0.279 nan 8.270 nan 0.000 0.563 107 K N -1.425 118.900 120.400 -0.124 0.000 2.385 107 K HA 0.388 4.708 4.320 -0.000 0.000 0.248 107 K C -1.176 175.351 176.600 -0.123 0.000 0.955 107 K CA -0.885 55.367 56.287 -0.058 0.000 0.816 107 K CB 1.349 33.855 32.500 0.010 0.000 1.250 107 K HN -0.137 nan 8.250 nan 0.000 0.434 108 W N 2.342 123.651 121.300 0.015 0.000 2.315 108 W HA 0.438 5.098 4.660 -0.001 0.000 0.316 108 W C -0.433 176.101 176.519 0.025 0.000 1.211 108 W CA -0.460 56.897 57.345 0.019 0.000 1.201 108 W CB 0.835 30.309 29.460 0.023 0.000 1.184 108 W HN 0.257 nan 8.180 nan 0.000 0.544 109 L N 3.118 124.485 121.223 0.240 0.000 2.401 109 L HA 0.497 4.837 4.340 -0.000 0.000 0.266 109 L C -0.460 176.471 176.870 0.103 0.000 0.991 109 L CA -1.488 53.435 54.840 0.140 0.000 0.818 109 L CB 1.670 43.770 42.059 0.070 0.000 1.321 109 L HN -0.044 nan 8.230 nan 0.000 0.413 110 V N 3.561 123.473 119.914 -0.003 0.000 2.555 110 V HA 0.197 4.317 4.120 -0.000 0.000 0.286 110 V C 0.391 176.446 176.094 -0.066 0.000 1.044 110 V CA -0.249 61.957 62.300 -0.156 0.000 1.026 110 V CB 1.089 32.535 31.823 -0.628 0.000 0.981 110 V HN 0.443 nan 8.190 nan 0.000 0.480 111 L N 5.498 126.723 121.223 0.004 0.000 2.395 111 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 111 L C -0.054 176.824 176.870 0.014 0.000 1.133 111 L CA -0.475 54.379 54.840 0.024 0.000 0.812 111 L CB 0.716 42.805 42.059 0.050 0.000 1.125 111 L HN 0.425 nan 8.230 nan 0.000 0.452 112 L N 4.291 125.523 121.223 0.016 0.000 2.325 112 L HA 0.220 4.559 4.340 -0.000 0.000 0.284 112 L C 0.441 177.304 176.870 -0.012 0.000 1.089 112 L CA -0.128 54.730 54.840 0.029 0.000 0.836 112 L CB 0.181 42.268 42.059 0.047 0.000 1.184 112 L HN 0.552 nan 8.230 nan 0.000 0.444 113 K N 0.000 120.385 120.400 -0.025 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 113 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543