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 3icb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGPSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 nan 4.320 nan 0.000 0.000 1 K C 0.000 176.663 176.600 0.105 0.000 0.000 1 K CA 0.000 56.355 56.287 0.113 0.000 0.000 1 K CB 0.000 32.588 32.500 0.147 0.000 0.000 2 S N -0.101 115.655 115.700 0.092 0.000 2.589 2 S HA 0.196 4.666 4.470 0.000 0.000 0.265 2 S C -1.901 172.766 174.600 0.112 0.000 1.342 2 S CA -0.675 57.575 58.200 0.084 0.000 1.005 2 S CB 0.541 63.780 63.200 0.065 0.000 0.909 2 S HN 0.377 nan 8.310 nan 0.000 0.555 3 P HA -0.054 nan 4.420 nan 0.000 0.217 3 P C 1.352 178.738 177.300 0.143 0.000 1.150 3 P CA 1.165 64.357 63.100 0.154 0.000 0.832 3 P CB 0.031 31.809 31.700 0.130 0.000 0.787 4 E N 0.325 120.574 120.200 0.083 0.000 2.150 4 E HA -0.203 4.147 4.350 0.000 0.000 0.193 4 E C 2.007 178.627 176.600 0.034 0.000 0.985 4 E CA 1.202 57.623 56.400 0.036 0.000 0.814 4 E CB -0.576 29.138 29.700 0.024 0.000 0.752 4 E HN 0.260 nan 8.360 nan 0.000 0.466 5 E N -0.319 119.925 120.200 0.073 0.000 2.072 5 E HA -0.103 4.247 4.350 0.000 0.000 0.190 5 E C 1.993 178.676 176.600 0.138 0.000 0.982 5 E CA 0.859 57.314 56.400 0.091 0.000 0.803 5 E CB -0.098 29.665 29.700 0.105 0.000 0.755 5 E HN 0.327 nan 8.360 nan 0.000 0.453 6 L N 0.704 122.044 121.223 0.195 0.000 2.093 6 L HA -0.139 4.202 4.340 0.000 0.000 0.208 6 L C 2.729 179.723 176.870 0.206 0.000 1.085 6 L CA 1.290 56.313 54.840 0.305 0.000 0.755 6 L CB -0.389 41.917 42.059 0.413 0.000 0.904 6 L HN 0.124 nan 8.230 nan 0.000 0.435 7 K N 0.346 120.734 120.400 -0.020 0.000 2.147 7 K HA -0.131 4.190 4.320 0.000 0.000 0.205 7 K C 2.023 178.536 176.600 -0.144 0.000 1.049 7 K CA 1.229 57.241 56.287 -0.459 0.000 0.936 7 K CB -0.194 31.898 32.500 -0.681 0.000 0.722 7 K HN 0.307 nan 8.250 nan 0.000 0.446 8 G N 1.227 110.011 108.800 -0.027 0.000 2.421 8 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 8 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 8 G C 1.469 176.407 174.900 0.064 0.000 1.171 8 G CA 0.939 46.047 45.100 0.013 0.000 0.775 8 G HN 0.235 nan 8.290 nan 0.000 0.543 9 I N -0.350 120.303 120.570 0.140 0.000 2.133 9 I HA -0.089 4.081 4.170 0.000 0.000 0.238 9 I C 2.427 178.700 176.117 0.259 0.000 1.074 9 I CA 1.144 62.586 61.300 0.237 0.000 1.342 9 I CB -0.407 37.777 38.000 0.308 0.000 1.053 9 I HN 0.191 nan 8.210 nan 0.000 0.404 10 F N 2.052 122.007 119.950 0.009 0.000 2.045 10 F HA -0.364 4.163 4.527 -0.000 0.000 0.297 10 F C 2.507 178.287 175.800 -0.034 0.000 1.114 10 F CA 2.275 60.181 58.000 -0.157 0.000 1.207 10 F CB -0.389 38.432 39.000 -0.298 0.000 0.964 10 F HN 0.069 nan 8.300 nan 0.000 0.486 11 E N 0.029 120.269 120.200 0.066 0.000 2.097 11 E HA -0.275 4.075 4.350 0.000 0.000 0.196 11 E C 2.211 178.747 176.600 -0.107 0.000 1.000 11 E CA 1.720 58.110 56.400 -0.017 0.000 0.804 11 E CB -0.158 29.551 29.700 0.015 0.000 0.740 11 E HN 0.499 nan 8.360 nan 0.000 0.454 12 K N -0.346 119.987 120.400 -0.112 0.000 2.063 12 K HA -0.188 4.132 4.320 0.000 0.000 0.208 12 K C 2.015 178.395 176.600 -0.366 0.000 1.048 12 K CA 1.557 57.689 56.287 -0.259 0.000 0.928 12 K CB -0.174 32.093 32.500 -0.389 0.000 0.713 12 K HN 0.202 nan 8.250 nan 0.000 0.442 13 Y N 0.341 120.533 120.300 -0.181 0.000 2.153 13 Y HA -0.088 4.463 4.550 0.001 0.000 0.289 13 Y C 2.516 178.261 175.900 -0.258 0.000 1.119 13 Y CA 0.941 58.921 58.100 -0.200 0.000 1.116 13 Y CB -0.683 37.660 38.460 -0.196 0.000 1.004 13 Y HN 0.029 nan 8.280 nan 0.000 0.501 14 A N 0.393 123.037 122.820 -0.293 0.000 1.997 14 A HA -0.260 4.060 4.320 0.000 0.000 0.221 14 A C 2.256 179.760 177.584 -0.132 0.000 1.172 14 A CA 2.106 53.954 52.037 -0.316 0.000 0.645 14 A CB -1.207 17.473 19.000 -0.534 0.000 0.813 14 A HN 0.441 nan 8.150 nan 0.000 0.454 15 A N -0.680 122.069 122.820 -0.118 0.000 2.208 15 A HA 0.085 4.405 4.320 0.000 0.000 0.209 15 A C 1.821 179.363 177.584 -0.070 0.000 1.161 15 A CA 0.929 52.921 52.037 -0.076 0.000 0.782 15 A CB -0.267 18.685 19.000 -0.079 0.000 0.816 15 A HN 0.592 nan 8.150 nan 0.000 0.477 16 K N 0.311 120.666 120.400 -0.075 0.000 2.209 16 K HA -0.073 4.247 4.320 0.000 0.000 0.204 16 K C 0.438 177.016 176.600 -0.037 0.000 1.048 16 K CA 1.320 57.571 56.287 -0.060 0.000 0.940 16 K CB -0.085 32.383 32.500 -0.052 0.000 0.729 16 K HN 0.887 nan 8.250 nan 0.000 0.451 17 E N -1.773 118.410 120.200 -0.028 0.000 2.429 17 E HA 0.381 4.732 4.350 0.000 0.000 0.280 17 E C 0.163 176.758 176.600 -0.008 0.000 1.068 17 E CA -0.709 55.681 56.400 -0.017 0.000 0.837 17 E CB 0.792 30.484 29.700 -0.014 0.000 1.357 17 E HN 0.004 nan 8.360 nan 0.000 0.455 18 G N 1.625 110.425 108.800 -0.000 0.000 2.660 18 G HA2 -0.357 3.603 3.960 0.000 0.000 0.321 18 G HA3 -0.357 3.603 3.960 0.000 0.000 0.321 18 G C -0.159 174.751 174.900 0.017 0.000 1.246 18 G CA 0.708 45.815 45.100 0.011 0.000 1.000 18 G HN 0.830 nan 8.290 nan 0.000 0.550 19 D N 2.892 123.310 120.400 0.031 0.000 2.371 19 D HA 0.316 4.956 4.640 0.000 0.000 0.256 19 D C -0.519 175.800 176.300 0.031 0.000 1.193 19 D CA -1.249 52.775 54.000 0.041 0.000 0.881 19 D CB 1.278 42.117 40.800 0.065 0.000 1.143 19 D HN 0.132 nan 8.370 nan 0.000 0.473 20 P HA -0.009 nan 4.420 nan 0.000 0.242 20 P C 0.315 177.627 177.300 0.021 0.000 1.197 20 P CA 0.350 63.453 63.100 0.004 0.000 0.765 20 P CB 0.554 32.255 31.700 0.001 0.000 0.936 21 N N -0.826 117.916 118.700 0.071 0.000 2.294 21 N HA 0.084 4.824 4.740 0.000 0.000 0.186 21 N C 0.642 176.323 175.510 0.285 0.000 1.107 21 N CA 0.347 53.493 53.050 0.159 0.000 0.884 21 N CB 0.682 39.255 38.487 0.143 0.000 1.030 21 N HN 0.362 nan 8.380 nan 0.000 0.482 22 Q N 0.288 120.197 119.800 0.183 0.000 2.451 22 Q HA 0.491 4.831 4.340 0.000 0.000 0.281 22 Q C -0.803 175.249 176.000 0.088 0.000 1.099 22 Q CA -0.688 55.259 55.803 0.241 0.000 0.806 22 Q CB 2.606 31.471 28.738 0.211 0.000 1.419 22 Q HN -0.005 nan 8.270 nan 0.000 0.427 23 L N 1.341 122.654 121.223 0.150 0.000 2.312 23 L HA 0.392 4.732 4.340 0.000 0.000 0.281 23 L C 0.439 177.450 176.870 0.234 0.000 1.070 23 L CA -0.451 54.457 54.840 0.113 0.000 0.805 23 L CB 1.352 43.515 42.059 0.172 0.000 1.174 23 L HN 0.677 nan 8.230 nan 0.000 0.434 24 S N 1.804 117.570 115.700 0.111 0.000 2.672 24 S HA 0.252 4.722 4.470 0.000 0.000 0.276 24 S C 0.825 175.320 174.600 -0.175 0.000 1.207 24 S CA -0.674 57.527 58.200 0.001 0.000 1.002 24 S CB 1.610 64.793 63.200 -0.029 0.000 0.998 24 S HN 0.709 nan 8.310 nan 0.000 0.542 25 K N 0.306 120.357 120.400 -0.581 0.000 2.097 25 K HA -0.115 4.205 4.320 0.000 0.000 0.206 25 K C 1.790 178.240 176.600 -0.251 0.000 1.049 25 K CA 1.404 57.250 56.287 -0.734 0.000 0.933 25 K CB -0.143 31.883 32.500 -0.791 0.000 0.717 25 K HN 0.653 nan 8.250 nan 0.000 0.442 26 E N 0.656 120.759 120.200 -0.162 0.000 2.077 26 E HA -0.191 4.160 4.350 0.000 0.000 0.193 26 E C 1.866 178.453 176.600 -0.021 0.000 0.989 26 E CA 1.281 57.637 56.400 -0.073 0.000 0.800 26 E CB 0.042 29.710 29.700 -0.055 0.000 0.746 26 E HN 0.420 nan 8.360 nan 0.000 0.452 27 E N 0.428 120.623 120.200 -0.009 0.000 2.106 27 E HA -0.148 4.202 4.350 0.000 0.000 0.192 27 E C 2.125 178.737 176.600 0.020 0.000 0.984 27 E CA 0.417 56.841 56.400 0.039 0.000 0.806 27 E CB -0.045 29.669 29.700 0.024 0.000 0.750 27 E HN 0.029 nan 8.360 nan 0.000 0.458 28 L N 1.612 122.860 121.223 0.042 0.000 2.093 28 L HA -0.160 4.180 4.340 0.000 0.000 0.208 28 L C 2.181 179.083 176.870 0.053 0.000 1.085 28 L CA 1.764 56.666 54.840 0.104 0.000 0.755 28 L CB -0.201 42.011 42.059 0.253 0.000 0.904 28 L HN -0.097 nan 8.230 nan 0.000 0.435 29 K N -0.807 119.607 120.400 0.023 0.000 2.026 29 K HA -0.213 4.107 4.320 0.000 0.000 0.208 29 K C 2.139 178.736 176.600 -0.005 0.000 1.048 29 K CA 1.755 58.050 56.287 0.014 0.000 0.929 29 K CB -0.329 32.170 32.500 -0.002 0.000 0.713 29 K HN 0.292 nan 8.250 nan 0.000 0.439 30 L N 2.013 123.230 121.223 -0.009 0.000 2.012 30 L HA -0.154 4.186 4.340 0.000 0.000 0.210 30 L C 2.189 178.959 176.870 -0.166 0.000 1.073 30 L CA 1.443 56.289 54.840 0.010 0.000 0.748 30 L CB -0.745 41.376 42.059 0.104 0.000 0.891 30 L HN 0.340 nan 8.230 nan 0.000 0.431 31 L N -1.533 119.428 121.223 -0.435 0.000 1.994 31 L HA -0.249 4.091 4.340 0.000 0.000 0.208 31 L C 2.479 179.178 176.870 -0.286 0.000 1.071 31 L CA 1.510 55.814 54.840 -0.893 0.000 0.745 31 L CB -0.237 41.422 42.059 -0.668 0.000 0.892 31 L HN 0.278 nan 8.230 nan 0.000 0.431 32 L N -0.394 120.809 121.223 -0.034 0.000 1.989 32 L HA -0.266 4.074 4.340 0.000 0.000 0.211 32 L C 2.891 179.796 176.870 0.059 0.000 1.071 32 L CA 2.061 56.973 54.840 0.121 0.000 0.749 32 L CB -0.772 41.362 42.059 0.125 0.000 0.890 32 L HN 0.524 nan 8.230 nan 0.000 0.431 33 Q N -1.098 118.708 119.800 0.010 0.000 2.079 33 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 33 Q C 1.908 177.897 176.000 -0.018 0.000 0.974 33 Q CA 1.910 57.718 55.803 0.009 0.000 0.840 33 Q CB -0.719 28.026 28.738 0.013 0.000 0.898 33 Q HN 0.390 nan 8.270 nan 0.000 0.430 34 T N 1.335 115.866 114.554 -0.039 0.000 2.737 34 T HA -0.092 4.258 4.350 0.000 0.000 0.265 34 T C 1.598 176.228 174.700 -0.117 0.000 1.038 34 T CA 1.428 63.507 62.100 -0.034 0.000 1.144 34 T CB -0.050 68.853 68.868 0.058 0.000 0.866 34 T HN 0.312 nan 8.240 nan 0.000 0.434 35 E N 0.669 120.724 120.200 -0.242 0.000 2.075 35 E HA 0.114 4.464 4.350 0.000 0.000 0.190 35 E C 0.156 176.264 176.600 -0.820 0.000 0.969 35 E CA 0.684 56.726 56.400 -0.597 0.000 0.815 35 E CB -0.015 29.211 29.700 -0.790 0.000 0.776 35 E HN 0.552 nan 8.360 nan 0.000 0.457 36 F N 0.874 120.834 119.950 0.017 0.000 2.523 36 F HA 0.331 4.858 4.527 -0.000 0.000 0.322 36 F C -1.887 173.920 175.800 0.011 0.000 1.361 36 F CA -2.176 55.838 58.000 0.023 0.000 1.151 36 F CB 1.348 40.370 39.000 0.036 0.000 1.391 36 F HN -0.109 nan 8.300 nan 0.000 0.566 37 P HA -0.224 nan 4.420 nan 0.000 0.217 37 P C 1.582 178.926 177.300 0.074 0.000 1.148 37 P CA 1.767 64.908 63.100 0.070 0.000 0.834 37 P CB 0.129 31.848 31.700 0.033 0.000 0.783 38 S N -2.296 113.454 115.700 0.084 0.000 2.593 38 S HA 0.089 4.560 4.470 0.000 0.000 0.217 38 S C 1.752 176.384 174.600 0.053 0.000 0.966 38 S CA -0.020 58.215 58.200 0.058 0.000 0.914 38 S CB -1.098 62.133 63.200 0.051 0.000 0.776 38 S HN 0.046 nan 8.310 nan 0.000 0.523 39 L N 0.693 121.961 121.223 0.075 0.000 2.109 39 L HA 0.068 4.408 4.340 0.000 0.000 0.207 39 L C 2.249 179.135 176.870 0.027 0.000 1.086 39 L CA 1.299 56.160 54.840 0.033 0.000 0.760 39 L CB -0.379 41.693 42.059 0.022 0.000 0.910 39 L HN 0.503 nan 8.230 nan 0.000 0.437 40 L N -2.901 118.351 121.223 0.049 0.000 2.591 40 L HA 0.075 4.415 4.340 0.000 0.000 0.228 40 L C 1.039 177.928 176.870 0.031 0.000 1.133 40 L CA 1.078 55.943 54.840 0.041 0.000 0.880 40 L CB -0.223 41.867 42.059 0.052 0.000 1.033 40 L HN -0.109 nan 8.230 nan 0.000 0.450 41 K N 1.315 121.732 120.400 0.029 0.000 3.174 41 K HA 0.478 4.798 4.320 0.000 0.000 0.207 41 K C 0.175 176.785 176.600 0.016 0.000 1.190 41 K CA 0.162 56.462 56.287 0.022 0.000 1.054 41 K CB 1.079 33.592 32.500 0.022 0.000 1.154 41 K HN 0.457 nan 8.250 nan 0.000 0.495 42 G N 1.036 109.844 108.800 0.013 0.000 3.122 42 G HA2 0.249 4.209 3.960 0.000 0.000 0.180 42 G HA3 0.249 4.209 3.960 0.000 0.000 0.180 42 G C -1.586 173.317 174.900 0.005 0.000 1.279 42 G CA -0.472 44.632 45.100 0.006 0.000 0.987 42 G HN -0.027 nan 8.290 nan 0.000 0.589 43 P HA 0.143 nan 4.420 nan 0.000 0.225 43 P C 0.682 177.983 177.300 0.002 0.000 1.156 43 P CA 0.517 63.618 63.100 0.000 0.000 0.787 43 P CB 0.320 32.017 31.700 -0.004 0.000 0.802 44 S N -0.105 115.597 115.700 0.003 0.000 2.616 44 S HA 0.403 4.874 4.470 0.000 0.000 0.277 44 S C 0.458 175.068 174.600 0.017 0.000 1.234 44 S CA -0.420 57.785 58.200 0.008 0.000 1.028 44 S CB 1.088 64.290 63.200 0.004 0.000 0.988 44 S HN 0.260 nan 8.310 nan 0.000 0.522 45 T N 0.077 114.645 114.554 0.024 0.000 2.902 45 T HA 0.389 4.739 4.350 0.000 0.000 0.280 45 T C 1.256 175.983 174.700 0.044 0.000 0.992 45 T CA -0.800 61.317 62.100 0.029 0.000 1.015 45 T CB 0.526 69.409 68.868 0.027 0.000 1.044 45 T HN 0.358 nan 8.240 nan 0.000 0.520 46 L N 0.500 121.750 121.223 0.046 0.000 2.042 46 L HA -0.055 4.285 4.340 0.000 0.000 0.210 46 L C 1.856 178.789 176.870 0.104 0.000 1.076 46 L CA 2.079 56.959 54.840 0.067 0.000 0.749 46 L CB -0.875 41.211 42.059 0.045 0.000 0.893 46 L HN 0.723 nan 8.230 nan 0.000 0.432 47 D N -0.185 120.262 120.400 0.078 0.000 2.104 47 D HA -0.253 4.387 4.640 0.000 0.000 0.194 47 D C 2.131 178.514 176.300 0.138 0.000 0.994 47 D CA 1.838 55.899 54.000 0.102 0.000 0.830 47 D CB -0.176 40.660 40.800 0.059 0.000 0.959 47 D HN 0.723 nan 8.370 nan 0.000 0.452 48 E N 0.048 120.300 120.200 0.086 0.000 2.208 48 E HA -0.138 4.212 4.350 0.000 0.000 0.193 48 E C 1.882 178.517 176.600 0.058 0.000 0.988 48 E CA 0.474 56.911 56.400 0.063 0.000 0.828 48 E CB -0.247 29.474 29.700 0.035 0.000 0.763 48 E HN 0.164 nan 8.360 nan 0.000 0.478 49 L N 0.572 121.840 121.223 0.076 0.000 2.072 49 L HA 0.010 4.350 4.340 0.000 0.000 0.205 49 L C 2.176 179.092 176.870 0.077 0.000 1.079 49 L CA 1.406 56.280 54.840 0.056 0.000 0.752 49 L CB -0.957 41.141 42.059 0.064 0.000 0.906 49 L HN 0.151 nan 8.230 nan 0.000 0.436 50 F N 0.360 120.320 119.950 0.016 0.000 2.091 50 F HA -0.270 4.258 4.527 0.000 0.000 0.299 50 F C 2.489 178.302 175.800 0.022 0.000 1.103 50 F CA 1.742 59.759 58.000 0.028 0.000 1.228 50 F CB 0.094 39.113 39.000 0.032 0.000 0.984 50 F HN 0.155 nan 8.300 nan 0.000 0.477 51 E N 0.172 120.395 120.200 0.039 0.000 2.077 51 E HA -0.268 4.083 4.350 0.000 0.000 0.193 51 E C 2.140 178.676 176.600 -0.108 0.000 0.989 51 E CA 1.418 57.797 56.400 -0.036 0.000 0.800 51 E CB -0.536 29.179 29.700 0.025 0.000 0.746 51 E HN 0.607 nan 8.360 nan 0.000 0.452 52 E N 0.551 120.702 120.200 -0.081 0.000 2.051 52 E HA -0.169 4.181 4.350 0.000 0.000 0.192 52 E C 2.335 178.855 176.600 -0.134 0.000 0.991 52 E CA 0.906 57.253 56.400 -0.088 0.000 0.799 52 E CB -0.006 29.654 29.700 -0.067 0.000 0.748 52 E HN 0.158 nan 8.360 nan 0.000 0.449 53 L N 0.544 121.659 121.223 -0.179 0.000 2.027 53 L HA -0.089 4.252 4.340 0.000 0.000 0.206 53 L C 1.371 178.077 176.870 -0.273 0.000 1.074 53 L CA 0.476 55.192 54.840 -0.207 0.000 0.745 53 L CB -0.453 41.509 42.059 -0.162 0.000 0.898 53 L HN 0.074 nan 8.230 nan 0.000 0.433 54 D N 0.752 120.883 120.400 -0.449 0.000 2.385 54 D HA 0.004 4.644 4.640 0.000 0.000 0.260 54 D C 0.893 177.085 176.300 -0.180 0.000 1.326 54 D CA 0.257 54.038 54.000 -0.365 0.000 1.023 54 D CB 0.819 41.293 40.800 -0.543 0.000 1.083 54 D HN -0.006 nan 8.370 nan 0.000 0.517 55 K N 2.243 122.570 120.400 -0.122 0.000 1.984 55 K HA -0.139 4.181 4.320 0.000 0.000 0.209 55 K C 1.763 178.331 176.600 -0.053 0.000 1.046 55 K CA 1.569 57.809 56.287 -0.078 0.000 0.934 55 K CB -0.174 32.287 32.500 -0.065 0.000 0.717 55 K HN 0.397 nan 8.250 nan 0.000 0.438 56 N N -0.566 118.110 118.700 -0.040 0.000 2.080 56 N HA -0.048 4.692 4.740 0.000 0.000 0.189 56 N C 1.110 176.613 175.510 -0.012 0.000 1.036 56 N CA 1.582 54.621 53.050 -0.018 0.000 0.846 56 N CB -0.632 37.852 38.487 -0.004 0.000 1.015 56 N HN 0.297 nan 8.380 nan 0.000 0.423 57 G N -0.096 108.697 108.800 -0.012 0.000 2.141 57 G HA2 -0.186 3.774 3.960 0.000 0.000 0.164 57 G HA3 -0.186 3.774 3.960 0.000 0.000 0.164 57 G C -0.052 174.874 174.900 0.044 0.000 1.009 57 G CA 0.321 45.428 45.100 0.012 0.000 0.677 57 G HN 0.622 nan 8.290 nan 0.000 0.508 58 D N 0.059 120.487 120.400 0.047 0.000 2.340 58 D HA 0.352 4.992 4.640 0.000 0.000 0.220 58 D C 1.835 178.201 176.300 0.110 0.000 1.039 58 D CA 0.484 54.524 54.000 0.067 0.000 0.866 58 D CB -0.475 40.358 40.800 0.055 0.000 0.913 58 D HN 1.556 nan 8.370 nan 0.000 0.523 59 G N -0.160 108.739 108.800 0.164 0.000 2.162 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 59 G C -0.102 175.041 174.900 0.405 0.000 0.976 59 G CA 0.322 45.598 45.100 0.293 0.000 0.655 59 G HN 0.474 nan 8.290 nan 0.000 0.533 60 E N -0.803 119.569 120.200 0.286 0.000 2.312 60 E HA 0.618 4.968 4.350 0.000 0.000 0.267 60 E C -0.970 175.740 176.600 0.183 0.000 0.894 60 E CA -0.938 55.637 56.400 0.292 0.000 0.773 60 E CB 2.784 32.599 29.700 0.192 0.000 1.241 60 E HN 0.145 nan 8.360 nan 0.000 0.432 61 V N 2.075 122.139 119.914 0.250 0.000 2.350 61 V HA 0.174 4.294 4.120 0.000 0.000 0.285 61 V C 0.305 176.619 176.094 0.366 0.000 1.014 61 V CA -0.433 61.998 62.300 0.218 0.000 0.831 61 V CB 1.248 33.235 31.823 0.273 0.000 1.000 61 V HN 0.779 nan 8.190 nan 0.000 0.433 62 S N 4.444 120.302 115.700 0.264 0.000 2.686 62 S HA 0.384 4.854 4.470 0.000 0.000 0.270 62 S C 0.852 175.502 174.600 0.083 0.000 1.194 62 S CA -0.291 58.064 58.200 0.258 0.000 0.990 62 S CB 0.743 64.016 63.200 0.121 0.000 1.029 62 S HN 0.505 nan 8.310 nan 0.000 0.560 63 F N 1.339 121.019 119.950 -0.449 0.000 2.186 63 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 63 F C 2.300 177.931 175.800 -0.282 0.000 1.090 63 F CA 1.563 59.050 58.000 -0.855 0.000 1.307 63 F CB -0.557 37.934 39.000 -0.848 0.000 1.019 63 F HN 0.582 nan 8.300 nan 0.000 0.489 64 E N 0.550 120.600 120.200 -0.250 0.000 2.077 64 E HA -0.205 4.145 4.350 0.000 0.000 0.193 64 E C 2.174 178.648 176.600 -0.209 0.000 0.989 64 E CA 1.465 57.720 56.400 -0.242 0.000 0.800 64 E CB -0.436 29.204 29.700 -0.099 0.000 0.746 64 E HN 0.581 nan 8.360 nan 0.000 0.452 65 E N -0.236 119.898 120.200 -0.110 0.000 2.110 65 E HA -0.145 4.205 4.350 0.000 0.000 0.193 65 E C 1.858 178.414 176.600 -0.073 0.000 0.988 65 E CA 0.522 56.878 56.400 -0.073 0.000 0.804 65 E CB -0.235 29.453 29.700 -0.021 0.000 0.745 65 E HN 0.160 nan 8.360 nan 0.000 0.458 66 F N 1.945 121.767 119.950 -0.213 0.000 2.216 66 F HA -0.237 4.291 4.527 0.002 0.000 0.300 66 F C 2.197 177.816 175.800 -0.301 0.000 1.085 66 F CA 1.406 59.294 58.000 -0.187 0.000 1.326 66 F CB 0.092 39.043 39.000 -0.081 0.000 1.027 66 F HN -0.039 nan 8.300 nan 0.000 0.497 67 Q N -0.220 119.371 119.800 -0.349 0.000 2.096 67 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 67 Q C 2.288 178.099 176.000 -0.315 0.000 0.993 67 Q CA 2.479 58.060 55.803 -0.370 0.000 0.862 67 Q CB -0.673 27.845 28.738 -0.367 0.000 0.915 67 Q HN 0.338 nan 8.270 nan 0.000 0.416 68 V N 0.617 120.371 119.914 -0.266 0.000 2.230 68 V HA -0.356 3.764 4.120 0.000 0.000 0.256 68 V C 2.131 178.055 176.094 -0.284 0.000 1.064 68 V CA 2.142 64.302 62.300 -0.234 0.000 1.050 68 V CB -0.711 30.992 31.823 -0.199 0.000 0.666 68 V HN 0.379 nan 8.190 nan 0.000 0.457 69 L N -0.335 120.652 121.223 -0.394 0.000 2.081 69 L HA -0.179 4.162 4.340 0.000 0.000 0.212 69 L C 2.352 178.961 176.870 -0.434 0.000 1.080 69 L CA 1.737 56.307 54.840 -0.450 0.000 0.754 69 L CB -0.719 40.908 42.059 -0.720 0.000 0.893 69 L HN 0.212 nan 8.230 nan 0.000 0.433 70 V N -0.158 119.477 119.914 -0.465 0.000 2.363 70 V HA -0.420 3.700 4.120 0.000 0.000 0.254 70 V C 2.655 178.622 176.094 -0.212 0.000 1.074 70 V CA 2.216 64.329 62.300 -0.313 0.000 1.069 70 V CB -0.840 30.865 31.823 -0.197 0.000 0.659 70 V HN 0.570 nan 8.190 nan 0.000 0.455 71 K N 0.410 120.696 120.400 -0.189 0.000 2.057 71 K HA -0.243 4.078 4.320 0.000 0.000 0.207 71 K C 2.155 178.684 176.600 -0.119 0.000 1.049 71 K CA 1.849 58.059 56.287 -0.128 0.000 0.931 71 K CB -0.096 32.334 32.500 -0.117 0.000 0.714 71 K HN 0.527 nan 8.250 nan 0.000 0.440 72 K N 0.203 120.511 120.400 -0.154 0.000 2.103 72 K HA -0.028 4.293 4.320 0.000 0.000 0.204 72 K C 2.186 178.706 176.600 -0.134 0.000 1.052 72 K CA 1.128 57.337 56.287 -0.129 0.000 0.945 72 K CB -0.099 32.316 32.500 -0.142 0.000 0.722 72 K HN 0.112 nan 8.250 nan 0.000 0.443 73 I N 1.311 121.745 120.570 -0.226 0.000 2.142 73 I HA -0.275 3.895 4.170 0.000 0.000 0.240 73 I C 2.009 178.082 176.117 -0.074 0.000 1.078 73 I CA 1.325 62.462 61.300 -0.271 0.000 1.343 73 I CB -0.178 37.488 38.000 -0.556 0.000 1.046 73 I HN 0.037 nan 8.210 nan 0.000 0.405 74 S N -0.535 115.125 115.700 -0.066 0.000 2.453 74 S HA -0.109 4.361 4.470 0.000 0.000 0.231 74 S C 1.018 175.617 174.600 -0.001 0.000 1.005 74 S CA 0.467 58.663 58.200 -0.008 0.000 0.949 74 S CB -0.239 62.952 63.200 -0.016 0.000 0.774 74 S HN 0.305 nan 8.310 nan 0.000 0.510 75 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 75 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 75 Q CA 0.000 55.795 55.803 -0.012 0.000 1.022 75 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481