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 1ig5_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 0.000 176.674 176.600 0.124 0.000 0.000 1 K CA 0.000 56.381 56.287 0.157 0.000 0.000 1 K CB 0.000 32.651 32.500 0.252 0.000 0.000 2 S N 0.731 116.500 115.700 0.115 0.000 2.584 2 S HA 0.227 4.691 4.470 -0.009 0.000 0.270 2 S C -1.901 172.788 174.600 0.149 0.000 1.346 2 S CA -0.718 57.543 58.200 0.103 0.000 1.018 2 S CB 0.700 63.951 63.200 0.084 0.000 0.899 2 S HN 0.370 nan 8.310 nan 0.000 0.542 3 P HA -0.041 nan 4.420 nan 0.000 0.217 3 P C 1.032 178.483 177.300 0.252 0.000 1.150 3 P CA 1.072 64.328 63.100 0.260 0.000 0.832 3 P CB 0.009 31.838 31.700 0.215 0.000 0.787 4 E N -0.001 120.284 120.200 0.142 0.000 2.051 4 E HA -0.189 4.156 4.350 -0.009 0.000 0.192 4 E C 1.982 178.642 176.600 0.100 0.000 0.991 4 E CA 1.278 57.728 56.400 0.083 0.000 0.799 4 E CB -0.664 29.070 29.700 0.058 0.000 0.748 4 E HN 0.405 nan 8.360 nan 0.000 0.449 5 E N 0.155 120.436 120.200 0.135 0.000 2.072 5 E HA -0.133 4.211 4.350 -0.009 0.000 0.191 5 E C 2.149 178.892 176.600 0.238 0.000 0.985 5 E CA 0.728 57.220 56.400 0.153 0.000 0.801 5 E CB -0.126 29.665 29.700 0.151 0.000 0.750 5 E HN 0.216 nan 8.360 nan 0.000 0.452 6 L N 0.891 122.310 121.223 0.326 0.000 2.042 6 L HA -0.223 4.111 4.340 -0.009 0.000 0.210 6 L C 2.569 179.769 176.870 0.549 0.000 1.076 6 L CA 1.190 56.349 54.840 0.532 0.000 0.749 6 L CB -0.370 42.030 42.059 0.568 0.000 0.893 6 L HN 0.052 nan 8.230 nan 0.000 0.432 7 K N 0.508 121.046 120.400 0.229 0.000 2.057 7 K HA -0.121 4.193 4.320 -0.009 0.000 0.207 7 K C 1.992 178.598 176.600 0.009 0.000 1.049 7 K CA 1.464 57.607 56.287 -0.241 0.000 0.931 7 K CB -0.541 31.623 32.500 -0.561 0.000 0.714 7 K HN 0.237 nan 8.250 nan 0.000 0.440 8 G N 0.844 109.684 108.800 0.067 0.000 2.446 8 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.217 8 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.217 8 G C 1.556 176.538 174.900 0.136 0.000 1.168 8 G CA 1.210 46.355 45.100 0.075 0.000 0.771 8 G HN 0.315 nan 8.290 nan 0.000 0.551 9 I N -0.378 120.331 120.570 0.232 0.000 2.142 9 I HA -0.134 4.031 4.170 -0.009 0.000 0.240 9 I C 2.418 178.722 176.117 0.312 0.000 1.078 9 I CA 1.203 62.690 61.300 0.312 0.000 1.343 9 I CB -0.339 37.904 38.000 0.405 0.000 1.046 9 I HN 0.191 nan 8.210 nan 0.000 0.405 10 F N 1.984 121.989 119.950 0.093 0.000 2.063 10 F HA -0.313 4.210 4.527 -0.008 0.000 0.298 10 F C 2.532 178.322 175.800 -0.017 0.000 1.109 10 F CA 2.078 60.004 58.000 -0.124 0.000 1.212 10 F CB -0.330 38.639 39.000 -0.051 0.000 0.973 10 F HN 0.062 nan 8.300 nan 0.000 0.480 11 E N 0.083 120.388 120.200 0.175 0.000 2.118 11 E HA -0.298 4.046 4.350 -0.009 0.000 0.195 11 E C 2.235 178.806 176.600 -0.049 0.000 0.992 11 E CA 1.462 57.897 56.400 0.059 0.000 0.804 11 E CB -0.339 29.395 29.700 0.057 0.000 0.741 11 E HN 0.463 nan 8.360 nan 0.000 0.458 12 K N 0.427 120.801 120.400 -0.042 0.000 2.032 12 K HA -0.196 4.118 4.320 -0.009 0.000 0.209 12 K C 1.813 178.239 176.600 -0.289 0.000 1.048 12 K CA 1.499 57.682 56.287 -0.173 0.000 0.927 12 K CB -0.111 32.268 32.500 -0.203 0.000 0.712 12 K HN 0.137 nan 8.250 nan 0.000 0.441 13 Y N -0.096 120.110 120.300 -0.157 0.000 2.365 13 Y HA 0.077 4.622 4.550 -0.009 0.000 0.293 13 Y C 2.292 178.056 175.900 -0.228 0.000 1.119 13 Y CA 0.775 58.768 58.100 -0.177 0.000 1.203 13 Y CB -0.143 38.207 38.460 -0.183 0.000 1.026 13 Y HN 0.181 nan 8.280 nan 0.000 0.549 14 A N 0.105 122.799 122.820 -0.210 0.000 2.015 14 A HA -0.034 4.280 4.320 -0.009 0.000 0.219 14 A C 2.334 179.846 177.584 -0.119 0.000 1.163 14 A CA 1.385 53.273 52.037 -0.248 0.000 0.646 14 A CB -0.943 17.802 19.000 -0.425 0.000 0.806 14 A HN 0.371 nan 8.150 nan 0.000 0.448 15 A N -0.028 122.729 122.820 -0.105 0.000 2.067 15 A HA -0.076 4.238 4.320 -0.009 0.000 0.219 15 A C 1.993 179.537 177.584 -0.067 0.000 1.158 15 A CA 1.379 53.371 52.037 -0.074 0.000 0.661 15 A CB -0.289 18.665 19.000 -0.077 0.000 0.801 15 A HN 0.376 nan 8.150 nan 0.000 0.452 16 K N 0.358 120.712 120.400 -0.076 0.000 2.059 16 K HA -0.163 4.152 4.320 -0.009 0.000 0.212 16 K C 0.576 177.154 176.600 -0.037 0.000 1.050 16 K CA 1.722 57.975 56.287 -0.058 0.000 0.927 16 K CB -0.235 32.241 32.500 -0.041 0.000 0.714 16 K HN 0.866 nan 8.250 nan 0.000 0.447 17 E N -1.821 118.361 120.200 -0.031 0.000 2.416 17 E HA 0.372 4.717 4.350 -0.009 0.000 0.280 17 E C 0.264 176.856 176.600 -0.014 0.000 1.055 17 E CA -0.089 56.300 56.400 -0.019 0.000 0.825 17 E CB 0.906 30.599 29.700 -0.013 0.000 1.312 17 E HN 0.169 nan 8.360 nan 0.000 0.452 18 G N 1.614 110.411 108.800 -0.005 0.000 2.528 18 G HA2 -0.275 3.679 3.960 -0.009 0.000 0.262 18 G HA3 -0.275 3.679 3.960 -0.009 0.000 0.262 18 G C -0.547 174.357 174.900 0.008 0.000 1.200 18 G CA 0.285 45.388 45.100 0.005 0.000 0.951 18 G HN 0.774 nan 8.290 nan 0.000 0.566 19 D N 2.338 122.750 120.400 0.020 0.000 2.371 19 D HA 0.331 4.965 4.640 -0.009 0.000 0.256 19 D C -0.413 175.904 176.300 0.029 0.000 1.193 19 D CA -1.038 52.981 54.000 0.032 0.000 0.881 19 D CB 1.331 42.161 40.800 0.051 0.000 1.143 19 D HN 0.137 nan 8.370 nan 0.000 0.473 20 P HA -0.025 nan 4.420 nan 0.000 0.239 20 P C 0.125 177.478 177.300 0.088 0.000 1.184 20 P CA 0.411 63.526 63.100 0.025 0.000 0.760 20 P CB 0.481 32.193 31.700 0.020 0.000 0.884 21 N N -0.487 118.296 118.700 0.137 0.000 2.204 21 N HA 0.102 4.836 4.740 -0.009 0.000 0.219 21 N C 0.198 175.937 175.510 0.380 0.000 1.151 21 N CA 0.123 53.335 53.050 0.270 0.000 0.867 21 N CB 0.686 39.275 38.487 0.170 0.000 1.043 21 N HN 0.253 nan 8.380 nan 0.000 0.516 22 Q N 0.614 120.558 119.800 0.240 0.000 2.421 22 Q HA 0.418 4.752 4.340 -0.009 0.000 0.280 22 Q C -1.224 174.785 176.000 0.015 0.000 1.085 22 Q CA -0.690 55.249 55.803 0.228 0.000 0.807 22 Q CB 2.885 31.709 28.738 0.144 0.000 1.405 22 Q HN 0.004 nan 8.270 nan 0.000 0.419 23 L N 1.432 122.676 121.223 0.035 0.000 2.349 23 L HA 0.423 4.757 4.340 -0.009 0.000 0.278 23 L C -0.145 176.803 176.870 0.131 0.000 0.996 23 L CA -0.060 54.733 54.840 -0.078 0.000 0.825 23 L CB 1.662 43.621 42.059 -0.166 0.000 1.243 23 L HN 0.765 nan 8.230 nan 0.000 0.412 24 S N 2.954 118.704 115.700 0.084 0.000 2.655 24 S HA 0.299 4.764 4.470 -0.009 0.000 0.265 24 S C 1.109 175.735 174.600 0.043 0.000 1.240 24 S CA -0.358 57.913 58.200 0.119 0.000 0.986 24 S CB 0.931 64.151 63.200 0.033 0.000 0.985 24 S HN 0.663 nan 8.310 nan 0.000 0.562 25 K N 0.666 120.934 120.400 -0.219 0.000 2.063 25 K HA -0.154 4.160 4.320 -0.009 0.000 0.208 25 K C 1.986 178.458 176.600 -0.214 0.000 1.048 25 K CA 1.796 57.782 56.287 -0.501 0.000 0.928 25 K CB -0.253 31.723 32.500 -0.875 0.000 0.713 25 K HN 0.751 nan 8.250 nan 0.000 0.442 26 E N 0.149 120.269 120.200 -0.134 0.000 2.072 26 E HA -0.195 4.149 4.350 -0.009 0.000 0.191 26 E C 1.964 178.539 176.600 -0.042 0.000 0.985 26 E CA 1.169 57.524 56.400 -0.076 0.000 0.801 26 E CB -0.000 29.669 29.700 -0.051 0.000 0.750 26 E HN 0.406 nan 8.360 nan 0.000 0.452 27 E N 0.673 120.856 120.200 -0.028 0.000 2.077 27 E HA -0.195 4.149 4.350 -0.009 0.000 0.193 27 E C 2.079 178.642 176.600 -0.061 0.000 0.989 27 E CA 0.668 57.063 56.400 -0.009 0.000 0.800 27 E CB -0.031 29.660 29.700 -0.015 0.000 0.746 27 E HN 0.076 nan 8.360 nan 0.000 0.452 28 L N 1.481 122.683 121.223 -0.035 0.000 2.093 28 L HA -0.154 4.180 4.340 -0.009 0.000 0.208 28 L C 1.755 178.614 176.870 -0.017 0.000 1.085 28 L CA 1.802 56.645 54.840 0.005 0.000 0.755 28 L CB -0.104 42.052 42.059 0.162 0.000 0.904 28 L HN -0.103 nan 8.230 nan 0.000 0.435 29 K N -0.742 119.637 120.400 -0.034 0.000 2.057 29 K HA -0.128 4.186 4.320 -0.009 0.000 0.207 29 K C 2.106 178.686 176.600 -0.033 0.000 1.049 29 K CA 1.575 57.846 56.287 -0.026 0.000 0.931 29 K CB -0.276 32.202 32.500 -0.037 0.000 0.714 29 K HN 0.336 nan 8.250 nan 0.000 0.440 30 L N 0.969 122.163 121.223 -0.048 0.000 2.056 30 L HA -0.175 4.159 4.340 -0.009 0.000 0.207 30 L C 2.446 179.210 176.870 -0.175 0.000 1.078 30 L CA 0.836 55.656 54.840 -0.033 0.000 0.749 30 L CB -0.303 41.795 42.059 0.065 0.000 0.901 30 L HN 0.239 nan 8.230 nan 0.000 0.433 31 L N -0.348 120.586 121.223 -0.481 0.000 2.012 31 L HA -0.267 4.067 4.340 -0.009 0.000 0.210 31 L C 2.500 179.244 176.870 -0.211 0.000 1.073 31 L CA 1.487 55.798 54.840 -0.881 0.000 0.748 31 L CB -0.108 41.424 42.059 -0.877 0.000 0.891 31 L HN 0.206 nan 8.230 nan 0.000 0.431 32 L N -0.578 120.647 121.223 0.003 0.000 2.046 32 L HA -0.264 4.070 4.340 -0.009 0.000 0.208 32 L C 2.723 179.654 176.870 0.102 0.000 1.077 32 L CA 1.647 56.593 54.840 0.176 0.000 0.747 32 L CB -0.700 41.441 42.059 0.137 0.000 0.896 32 L HN 0.483 nan 8.230 nan 0.000 0.432 33 Q N -0.321 119.499 119.800 0.034 0.000 2.096 33 Q HA -0.271 4.063 4.340 -0.009 0.000 0.204 33 Q C 2.139 178.151 176.000 0.020 0.000 0.982 33 Q CA 2.570 58.389 55.803 0.028 0.000 0.850 33 Q CB -0.041 28.707 28.738 0.017 0.000 0.901 33 Q HN 0.510 nan 8.270 nan 0.000 0.422 34 T N -2.046 112.512 114.554 0.006 0.000 3.044 34 T HA 0.044 4.388 4.350 -0.009 0.000 0.255 34 T C 1.324 176.000 174.700 -0.039 0.000 1.073 34 T CA 0.483 62.592 62.100 0.016 0.000 1.125 34 T CB 0.203 69.120 68.868 0.080 0.000 0.908 34 T HN 0.203 nan 8.240 nan 0.000 0.480 35 E N 0.289 120.422 120.200 -0.113 0.000 2.251 35 E HA 0.211 4.556 4.350 -0.009 0.000 0.194 35 E C -0.275 175.908 176.600 -0.696 0.000 0.964 35 E CA 0.521 56.689 56.400 -0.386 0.000 0.868 35 E CB 0.227 29.643 29.700 -0.473 0.000 0.828 35 E HN 0.645 nan 8.360 nan 0.000 0.481 36 F N 1.038 121.008 119.950 0.034 0.000 2.566 36 F HA 0.251 4.773 4.527 -0.008 0.000 0.347 36 F C -1.742 174.069 175.800 0.019 0.000 1.515 36 F CA -1.760 56.259 58.000 0.031 0.000 1.103 36 F CB 1.294 40.314 39.000 0.034 0.000 1.385 36 F HN -0.120 nan 8.300 nan 0.000 0.560 37 P HA -0.245 nan 4.420 nan 0.000 0.216 37 P C 1.711 179.060 177.300 0.081 0.000 1.150 37 P CA 1.934 65.080 63.100 0.077 0.000 0.843 37 P CB 0.097 31.819 31.700 0.038 0.000 0.787 38 S N -0.547 115.207 115.700 0.090 0.000 2.474 38 S HA -0.062 4.403 4.470 -0.009 0.000 0.235 38 S C 1.964 176.608 174.600 0.073 0.000 0.997 38 S CA 0.642 58.886 58.200 0.073 0.000 0.949 38 S CB -1.433 61.809 63.200 0.071 0.000 0.766 38 S HN 0.128 nan 8.310 nan 0.000 0.517 39 L N 0.104 121.389 121.223 0.102 0.000 2.554 39 L HA 0.296 4.630 4.340 -0.009 0.000 0.226 39 L C 1.336 178.234 176.870 0.046 0.000 1.137 39 L CA 0.440 55.317 54.840 0.062 0.000 0.863 39 L CB -0.288 41.799 42.059 0.048 0.000 0.985 39 L HN 0.336 nan 8.230 nan 0.000 0.451 40 L N -0.151 121.105 121.223 0.055 0.000 2.791 40 L HA 0.151 4.485 4.340 -0.009 0.000 0.239 40 L C 0.239 177.125 176.870 0.028 0.000 1.203 40 L CA -0.036 54.828 54.840 0.039 0.000 1.002 40 L CB -0.089 41.996 42.059 0.043 0.000 1.295 40 L HN 0.032 nan 8.230 nan 0.000 0.504 41 K N 0.664 121.079 120.400 0.026 0.000 2.110 41 K HA 0.640 4.954 4.320 -0.009 0.000 0.263 41 K C 0.619 177.227 176.600 0.013 0.000 0.975 41 K CA 0.210 56.508 56.287 0.019 0.000 0.895 41 K CB 1.560 34.072 32.500 0.020 0.000 1.060 41 K HN 0.153 nan 8.250 nan 0.000 0.448 42 G N 2.871 111.677 108.800 0.011 0.000 2.697 42 G HA2 -0.209 3.746 3.960 -0.009 0.000 0.240 42 G HA3 -0.209 3.746 3.960 -0.009 0.000 0.240 42 G C -2.178 172.726 174.900 0.007 0.000 1.346 42 G CA -0.841 44.264 45.100 0.008 0.000 0.887 42 G HN 0.535 nan 8.290 nan 0.000 0.569 43 P HA 0.391 nan 4.420 nan 0.000 0.263 43 P C -0.171 177.132 177.300 0.005 0.000 1.195 43 P CA 0.374 63.477 63.100 0.004 0.000 0.762 43 P CB 1.221 32.923 31.700 0.003 0.000 0.799 44 S N 1.465 117.169 115.700 0.007 0.000 2.585 44 S HA 0.344 4.808 4.470 -0.009 0.000 0.277 44 S C 1.125 175.732 174.600 0.010 0.000 1.241 44 S CA -0.318 57.887 58.200 0.009 0.000 1.041 44 S CB 0.342 63.549 63.200 0.011 0.000 0.987 44 S HN 0.600 nan 8.310 nan 0.000 0.512 45 T N 2.561 117.122 114.554 0.012 0.000 3.174 45 T HA 0.144 4.488 4.350 -0.009 0.000 0.269 45 T C 1.419 176.138 174.700 0.032 0.000 1.017 45 T CA -0.268 61.842 62.100 0.015 0.000 0.899 45 T CB 0.001 68.872 68.868 0.005 0.000 1.077 45 T HN 0.401 nan 8.240 nan 0.000 0.552 46 L N 2.256 123.502 121.223 0.038 0.000 2.012 46 L HA -0.030 4.304 4.340 -0.009 0.000 0.210 46 L C 1.806 178.742 176.870 0.110 0.000 1.073 46 L CA 2.026 56.909 54.840 0.070 0.000 0.748 46 L CB -0.639 41.451 42.059 0.052 0.000 0.891 46 L HN 0.168 nan 8.230 nan 0.000 0.431 47 D N -0.735 119.706 120.400 0.069 0.000 2.178 47 D HA -0.174 4.460 4.640 -0.009 0.000 0.202 47 D C 1.971 178.340 176.300 0.114 0.000 0.974 47 D CA 1.313 55.364 54.000 0.086 0.000 0.841 47 D CB 0.076 40.894 40.800 0.031 0.000 0.953 47 D HN 0.463 nan 8.370 nan 0.000 0.478 48 E N 0.776 121.020 120.200 0.074 0.000 2.047 48 E HA -0.043 4.302 4.350 -0.009 0.000 0.191 48 E C 2.363 179.000 176.600 0.061 0.000 0.987 48 E CA 0.288 56.722 56.400 0.057 0.000 0.799 48 E CB -0.324 29.394 29.700 0.031 0.000 0.752 48 E HN 0.213 nan 8.360 nan 0.000 0.449 49 L N -0.382 120.877 121.223 0.060 0.000 2.046 49 L HA -0.155 4.179 4.340 -0.009 0.000 0.208 49 L C 2.215 179.112 176.870 0.045 0.000 1.077 49 L CA 0.994 55.853 54.840 0.032 0.000 0.747 49 L CB -0.314 41.756 42.059 0.017 0.000 0.896 49 L HN 0.139 nan 8.230 nan 0.000 0.432 50 F N 1.222 121.175 119.950 0.004 0.000 2.095 50 F HA -0.281 4.242 4.527 -0.007 0.000 0.298 50 F C 2.762 178.571 175.800 0.015 0.000 1.104 50 F CA 2.116 60.127 58.000 0.018 0.000 1.232 50 F CB -0.533 38.482 39.000 0.024 0.000 0.987 50 F HN 0.151 nan 8.300 nan 0.000 0.475 51 E N 0.249 120.583 120.200 0.224 0.000 2.118 51 E HA -0.251 4.093 4.350 -0.009 0.000 0.195 51 E C 1.905 178.522 176.600 0.029 0.000 0.992 51 E CA 1.750 58.233 56.400 0.139 0.000 0.804 51 E CB -1.010 28.757 29.700 0.112 0.000 0.741 51 E HN 0.715 nan 8.360 nan 0.000 0.458 52 E N -0.424 119.777 120.200 0.000 0.000 2.107 52 E HA 0.041 4.386 4.350 -0.009 0.000 0.191 52 E C 2.267 178.825 176.600 -0.071 0.000 0.982 52 E CA 0.911 57.293 56.400 -0.029 0.000 0.809 52 E CB -0.029 29.656 29.700 -0.026 0.000 0.756 52 E HN 0.486 nan 8.360 nan 0.000 0.459 53 L N 0.794 121.940 121.223 -0.128 0.000 2.270 53 L HA -0.035 4.300 4.340 -0.009 0.000 0.210 53 L C 1.166 177.913 176.870 -0.205 0.000 1.104 53 L CA 0.262 54.997 54.840 -0.175 0.000 0.804 53 L CB 0.128 42.060 42.059 -0.212 0.000 0.937 53 L HN -0.006 nan 8.230 nan 0.000 0.450 54 D N 0.377 120.619 120.400 -0.263 0.000 2.545 54 D HA -0.008 4.627 4.640 -0.009 0.000 0.227 54 D C 1.124 177.379 176.300 -0.077 0.000 1.150 54 D CA 0.198 54.079 54.000 -0.198 0.000 1.046 54 D CB 0.627 41.325 40.800 -0.169 0.000 1.098 54 D HN -0.116 nan 8.370 nan 0.000 0.502 55 K N 1.244 121.605 120.400 -0.066 0.000 2.057 55 K HA -0.144 4.171 4.320 -0.009 0.000 0.207 55 K C 1.455 178.047 176.600 -0.013 0.000 1.049 55 K CA 1.194 57.460 56.287 -0.035 0.000 0.931 55 K CB -0.062 32.418 32.500 -0.034 0.000 0.714 55 K HN 0.379 nan 8.250 nan 0.000 0.440 56 N N -0.419 118.277 118.700 -0.006 0.000 2.461 56 N HA 0.024 4.758 4.740 -0.009 0.000 0.188 56 N C 0.707 176.230 175.510 0.021 0.000 1.134 56 N CA 0.855 53.910 53.050 0.009 0.000 0.878 56 N CB -0.164 38.331 38.487 0.013 0.000 0.972 56 N HN 0.173 nan 8.380 nan 0.000 0.456 57 G N 1.532 110.348 108.800 0.026 0.000 2.258 57 G HA2 -0.326 3.629 3.960 -0.009 0.000 0.274 57 G HA3 -0.326 3.629 3.960 -0.009 0.000 0.274 57 G C 0.202 175.140 174.900 0.064 0.000 1.021 57 G CA 0.661 45.791 45.100 0.048 0.000 0.798 57 G HN 0.695 nan 8.290 nan 0.000 0.507 58 D N -0.791 119.651 120.400 0.070 0.000 2.325 58 D HA 0.349 4.983 4.640 -0.009 0.000 0.225 58 D C 1.743 178.111 176.300 0.113 0.000 1.096 58 D CA 0.292 54.338 54.000 0.077 0.000 0.844 58 D CB -0.569 40.268 40.800 0.062 0.000 0.925 58 D HN 1.437 nan 8.370 nan 0.000 0.513 59 G N -0.021 108.885 108.800 0.175 0.000 2.168 59 G HA2 -0.292 3.662 3.960 -0.009 0.000 0.263 59 G HA3 -0.292 3.662 3.960 -0.009 0.000 0.263 59 G C -0.083 175.032 174.900 0.359 0.000 0.977 59 G CA 0.441 45.692 45.100 0.252 0.000 0.659 59 G HN 0.514 nan 8.290 nan 0.000 0.533 60 E N -0.998 119.371 120.200 0.281 0.000 2.343 60 E HA 0.606 4.950 4.350 -0.009 0.000 0.270 60 E C -0.217 176.453 176.600 0.117 0.000 0.895 60 E CA -0.702 55.860 56.400 0.270 0.000 0.767 60 E CB 2.903 32.705 29.700 0.169 0.000 1.248 60 E HN 0.705 nan 8.360 nan 0.000 0.440 61 V N -0.962 119.023 119.914 0.118 0.000 2.715 61 V HA 0.659 4.773 4.120 -0.009 0.000 0.310 61 V C 0.214 176.447 176.094 0.232 0.000 1.054 61 V CA -0.813 61.509 62.300 0.036 0.000 0.928 61 V CB 1.452 33.198 31.823 -0.128 0.000 1.007 61 V HN 0.812 nan 8.190 nan 0.000 0.437 62 S N 3.159 118.950 115.700 0.151 0.000 2.641 62 S HA 0.374 4.838 4.470 -0.009 0.000 0.261 62 S C 0.757 175.365 174.600 0.014 0.000 1.257 62 S CA 0.137 58.434 58.200 0.161 0.000 0.983 62 S CB 0.504 63.736 63.200 0.053 0.000 0.990 62 S HN 1.057 nan 8.310 nan 0.000 0.572 63 F N 1.710 121.327 119.950 -0.555 0.000 2.134 63 F HA -0.020 4.502 4.527 -0.007 0.000 0.299 63 F C 2.034 177.686 175.800 -0.245 0.000 1.097 63 F CA 1.981 59.421 58.000 -0.934 0.000 1.264 63 F CB -0.919 37.531 39.000 -0.917 0.000 1.001 63 F HN 0.675 nan 8.300 nan 0.000 0.479 64 E N 0.355 120.296 120.200 -0.433 0.000 2.150 64 E HA -0.171 4.173 4.350 -0.009 0.000 0.193 64 E C 2.075 178.490 176.600 -0.310 0.000 0.985 64 E CA 1.566 57.708 56.400 -0.431 0.000 0.814 64 E CB -0.319 29.258 29.700 -0.207 0.000 0.752 64 E HN 0.566 nan 8.360 nan 0.000 0.466 65 E N -0.425 119.667 120.200 -0.179 0.000 2.106 65 E HA -0.140 4.204 4.350 -0.009 0.000 0.192 65 E C 1.676 178.221 176.600 -0.092 0.000 0.984 65 E CA 0.748 57.072 56.400 -0.127 0.000 0.806 65 E CB -0.158 29.485 29.700 -0.095 0.000 0.750 65 E HN 0.269 nan 8.360 nan 0.000 0.458 66 F N 1.936 121.785 119.950 -0.168 0.000 2.146 66 F HA -0.174 4.348 4.527 -0.009 0.000 0.298 66 F C 2.076 177.761 175.800 -0.191 0.000 1.096 66 F CA 1.480 59.439 58.000 -0.069 0.000 1.275 66 F CB -0.113 39.005 39.000 0.196 0.000 1.008 66 F HN -0.088 nan 8.300 nan 0.000 0.480 67 Q N 0.037 119.474 119.800 -0.605 0.000 2.050 67 Q HA -0.165 4.169 4.340 -0.009 0.000 0.202 67 Q C 2.364 178.081 176.000 -0.472 0.000 0.980 67 Q CA 2.078 57.478 55.803 -0.673 0.000 0.840 67 Q CB -0.503 27.861 28.738 -0.623 0.000 0.898 67 Q HN 0.376 nan 8.270 nan 0.000 0.424 68 V N 1.327 121.034 119.914 -0.344 0.000 2.332 68 V HA -0.282 3.833 4.120 -0.009 0.000 0.248 68 V C 2.223 178.173 176.094 -0.239 0.000 1.055 68 V CA 1.606 63.757 62.300 -0.247 0.000 1.038 68 V CB -0.575 31.137 31.823 -0.185 0.000 0.651 68 V HN 0.377 nan 8.190 nan 0.000 0.450 69 L N -0.279 120.796 121.223 -0.246 0.000 1.989 69 L HA -0.197 4.137 4.340 -0.009 0.000 0.211 69 L C 2.411 179.125 176.870 -0.259 0.000 1.071 69 L CA 1.781 56.504 54.840 -0.195 0.000 0.749 69 L CB -0.216 41.781 42.059 -0.102 0.000 0.890 69 L HN 0.159 nan 8.230 nan 0.000 0.431 70 V N -0.228 119.420 119.914 -0.443 0.000 2.343 70 V HA -0.311 3.803 4.120 -0.009 0.000 0.247 70 V C 2.527 178.412 176.094 -0.348 0.000 1.051 70 V CA 2.015 64.012 62.300 -0.505 0.000 1.036 70 V CB -0.575 30.765 31.823 -0.804 0.000 0.654 70 V HN 0.431 nan 8.190 nan 0.000 0.451 71 K N -0.010 120.209 120.400 -0.302 0.000 1.985 71 K HA -0.177 4.138 4.320 -0.009 0.000 0.210 71 K C 2.317 178.824 176.600 -0.154 0.000 1.047 71 K CA 1.609 57.773 56.287 -0.206 0.000 0.932 71 K CB -0.219 32.170 32.500 -0.185 0.000 0.716 71 K HN 0.383 nan 8.250 nan 0.000 0.439 72 K N 0.630 120.943 120.400 -0.145 0.000 2.057 72 K HA -0.107 4.207 4.320 -0.009 0.000 0.207 72 K C 2.141 178.688 176.600 -0.088 0.000 1.049 72 K CA 1.052 57.277 56.287 -0.103 0.000 0.931 72 K CB -0.217 32.227 32.500 -0.092 0.000 0.714 72 K HN 0.177 nan 8.250 nan 0.000 0.440 73 I N 1.330 121.840 120.570 -0.100 0.000 2.850 73 I HA -0.216 3.949 4.170 -0.009 0.000 0.266 73 I C 1.387 177.462 176.117 -0.070 0.000 1.257 73 I CA 0.889 62.145 61.300 -0.074 0.000 1.465 73 I CB 0.135 38.093 38.000 -0.070 0.000 1.091 73 I HN 0.033 nan 8.210 nan 0.000 0.467 74 S N 0.168 115.814 115.700 -0.090 0.000 2.527 74 S HA 0.007 4.471 4.470 -0.009 0.000 0.222 74 S C 0.527 175.098 174.600 -0.047 0.000 0.985 74 S CA 0.181 58.338 58.200 -0.071 0.000 0.921 74 S CB -0.071 63.076 63.200 -0.089 0.000 0.772 74 S HN 0.596 nan 8.310 nan 0.000 0.529 75 Q N 0.000 119.771 119.800 -0.048 0.000 2.315 75 Q HA 0.000 4.334 4.340 -0.009 0.000 0.214 75 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 75 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481