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 2zdi_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPQVQAMLGQ LDTYQQQLQL VIQQKQKVQA DLNEAKKALE EIETLPDDAQ DATA SEQUENCE IYKTVGTLIV KTTKEKAVQE LKEKIETLEV RLNALNRQEQ KINEKVKELT DATA SEQUENCE QKIQAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.303 177.300 0.006 0.000 1.155 5 P CA 0.000 63.103 63.100 0.005 0.000 0.800 5 P CB 0.000 31.703 31.700 0.005 0.000 0.726 6 P HA -0.212 nan 4.420 nan 0.000 0.214 6 P C 1.725 179.030 177.300 0.008 0.000 1.163 6 P CA 2.169 65.272 63.100 0.006 0.000 0.883 6 P CB 0.140 31.843 31.700 0.005 0.000 0.788 7 Q N -0.371 119.434 119.800 0.007 0.000 2.170 7 Q HA -0.112 4.228 4.340 -0.001 0.000 0.203 7 Q C 2.138 178.144 176.000 0.010 0.000 0.976 7 Q CA 2.206 58.014 55.803 0.008 0.000 0.858 7 Q CB -1.750 26.992 28.738 0.007 0.000 0.907 7 Q HN 0.195 nan 8.270 nan 0.000 0.433 8 V N -0.738 119.181 119.914 0.009 0.000 3.125 8 V HA -0.006 4.114 4.120 -0.001 0.000 0.249 8 V C 2.871 178.973 176.094 0.013 0.000 1.113 8 V CA 1.295 63.602 62.300 0.010 0.000 1.106 8 V CB -0.201 31.627 31.823 0.007 0.000 0.768 8 V HN 0.763 nan 8.190 nan 0.000 0.468 9 Q N 0.402 120.209 119.800 0.012 0.000 2.224 9 Q HA -0.054 4.285 4.340 -0.001 0.000 0.203 9 Q C 2.206 178.215 176.000 0.016 0.000 0.970 9 Q CA 1.929 57.740 55.803 0.013 0.000 0.865 9 Q CB -0.751 27.993 28.738 0.010 0.000 0.922 9 Q HN 0.727 nan 8.270 nan 0.000 0.445 10 A N -0.243 122.588 122.820 0.017 0.000 1.975 10 A HA 0.094 4.414 4.320 -0.001 0.000 0.215 10 A C 2.264 179.867 177.584 0.032 0.000 1.170 10 A CA 1.402 53.452 52.037 0.021 0.000 0.656 10 A CB -0.105 18.906 19.000 0.019 0.000 0.821 10 A HN 0.531 nan 8.150 nan 0.000 0.449 11 M N -0.295 119.323 119.600 0.030 0.000 2.213 11 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 11 M C 2.463 178.792 176.300 0.048 0.000 1.062 11 M CA 1.808 57.131 55.300 0.038 0.000 1.105 11 M CB -1.298 31.316 32.600 0.023 0.000 1.385 11 M HN 0.478 nan 8.290 nan 0.000 0.417 12 L N -1.217 120.029 121.223 0.037 0.000 2.270 12 L HA 0.224 4.564 4.340 -0.001 0.000 0.210 12 L C 2.499 179.397 176.870 0.047 0.000 1.104 12 L CA 1.845 56.708 54.840 0.039 0.000 0.804 12 L CB -2.369 39.705 42.059 0.025 0.000 0.937 12 L HN 0.433 nan 8.230 nan 0.000 0.450 13 G N -1.433 107.391 108.800 0.040 0.000 2.443 13 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.219 13 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.219 13 G C 1.606 176.531 174.900 0.040 0.000 1.131 13 G CA 1.613 46.733 45.100 0.032 0.000 0.775 13 G HN 0.826 nan 8.290 nan 0.000 0.547 14 Q N 0.218 120.062 119.800 0.074 0.000 2.137 14 Q HA 0.307 4.647 4.340 -0.001 0.000 0.198 14 Q C 2.454 178.595 176.000 0.235 0.000 0.960 14 Q CA 1.006 56.875 55.803 0.110 0.000 0.847 14 Q CB -0.510 28.338 28.738 0.184 0.000 0.915 14 Q HN 0.499 nan 8.270 nan 0.000 0.448 15 L N 0.527 121.898 121.223 0.247 0.000 2.217 15 L HA -0.038 4.302 4.340 -0.001 0.000 0.211 15 L C 2.613 179.582 176.870 0.165 0.000 1.107 15 L CA 1.547 56.548 54.840 0.269 0.000 0.783 15 L CB -0.450 41.679 42.059 0.118 0.000 0.919 15 L HN 0.629 nan 8.230 nan 0.000 0.442 16 D N -1.733 118.724 120.400 0.094 0.000 2.218 16 D HA -0.179 4.461 4.640 -0.001 0.000 0.204 16 D C 1.938 178.260 176.300 0.036 0.000 0.976 16 D CA 1.742 55.773 54.000 0.053 0.000 0.853 16 D CB -0.555 40.264 40.800 0.031 0.000 0.939 16 D HN 0.398 nan 8.370 nan 0.000 0.481 17 T N -1.006 113.558 114.554 0.018 0.000 2.814 17 T HA 0.048 4.398 4.350 -0.001 0.000 0.254 17 T C 1.841 176.509 174.700 -0.053 0.000 1.037 17 T CA 0.924 62.988 62.100 -0.061 0.000 1.143 17 T CB -0.475 68.293 68.868 -0.167 0.000 0.866 17 T HN 0.543 nan 8.240 nan 0.000 0.431 18 Y N 2.185 122.485 120.300 0.000 0.000 2.069 18 Y HA -0.217 4.334 4.550 0.000 0.000 0.278 18 Y C 3.419 179.319 175.900 0.000 0.000 1.175 18 Y CA 1.877 59.977 58.100 0.000 0.000 1.134 18 Y CB -1.144 37.317 38.460 0.000 0.000 0.965 18 Y HN 0.291 nan 8.280 nan 0.000 0.498 19 Q N 0.499 120.402 119.800 0.172 0.000 2.291 19 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 19 Q C 2.065 178.099 176.000 0.056 0.000 0.976 19 Q CA 1.770 57.629 55.803 0.093 0.000 0.875 19 Q CB -0.815 27.964 28.738 0.069 0.000 0.927 19 Q HN 0.756 nan 8.270 nan 0.000 0.450 20 Q N -0.874 118.952 119.800 0.042 0.000 2.163 20 Q HA -0.113 4.227 4.340 -0.001 0.000 0.198 20 Q C 2.171 178.177 176.000 0.011 0.000 0.954 20 Q CA 1.013 56.827 55.803 0.018 0.000 0.851 20 Q CB 0.120 28.861 28.738 0.005 0.000 0.928 20 Q HN 0.800 nan 8.270 nan 0.000 0.459 21 Q N 0.118 119.922 119.800 0.007 0.000 2.167 21 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 21 Q C 2.060 178.073 176.000 0.021 0.000 0.970 21 Q CA 0.679 56.482 55.803 0.000 0.000 0.855 21 Q CB 0.034 28.759 28.738 -0.022 0.000 0.911 21 Q HN 0.345 nan 8.270 nan 0.000 0.438 22 L N 1.061 122.308 121.223 0.040 0.000 2.201 22 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 22 L C 1.877 178.762 176.870 0.025 0.000 1.105 22 L CA 1.760 56.624 54.840 0.040 0.000 0.775 22 L CB -0.462 41.628 42.059 0.052 0.000 0.913 22 L HN 0.356 nan 8.230 nan 0.000 0.440 23 Q N -0.767 119.045 119.800 0.021 0.000 2.083 23 Q HA -0.148 4.192 4.340 -0.001 0.000 0.198 23 Q C 2.264 178.270 176.000 0.010 0.000 0.969 23 Q CA 1.068 56.880 55.803 0.014 0.000 0.838 23 Q CB -0.037 28.708 28.738 0.012 0.000 0.900 23 Q HN 0.475 nan 8.270 nan 0.000 0.436 24 L N 0.100 121.327 121.223 0.008 0.000 2.131 24 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 24 L C 2.282 179.156 176.870 0.006 0.000 1.092 24 L CA 0.715 55.558 54.840 0.004 0.000 0.759 24 L CB -0.514 41.545 42.059 0.000 0.000 0.903 24 L HN 0.098 nan 8.230 nan 0.000 0.435 25 V N 0.013 119.933 119.914 0.009 0.000 2.323 25 V HA -0.214 3.905 4.120 -0.001 0.000 0.244 25 V C 2.308 178.407 176.094 0.010 0.000 1.041 25 V CA 1.501 63.807 62.300 0.010 0.000 1.025 25 V CB -0.189 31.642 31.823 0.015 0.000 0.656 25 V HN 0.300 nan 8.190 nan 0.000 0.451 26 I N 0.342 120.919 120.570 0.011 0.000 2.315 26 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 26 I C 3.071 179.192 176.117 0.007 0.000 1.117 26 I CA 1.665 62.971 61.300 0.009 0.000 1.404 26 I CB -0.857 37.149 38.000 0.010 0.000 1.071 26 I HN 0.478 nan 8.210 nan 0.000 0.419 27 Q N 0.720 120.524 119.800 0.007 0.000 2.050 27 Q HA -0.304 4.036 4.340 -0.001 0.000 0.202 27 Q C 2.048 178.051 176.000 0.005 0.000 0.980 27 Q CA 2.021 57.827 55.803 0.005 0.000 0.840 27 Q CB -0.956 27.785 28.738 0.005 0.000 0.898 27 Q HN 0.483 nan 8.270 nan 0.000 0.424 28 Q N 0.245 120.048 119.800 0.005 0.000 2.224 28 Q HA -0.070 4.270 4.340 -0.001 0.000 0.203 28 Q C 1.956 177.959 176.000 0.005 0.000 0.970 28 Q CA 2.071 57.876 55.803 0.004 0.000 0.865 28 Q CB -0.138 28.602 28.738 0.004 0.000 0.922 28 Q HN 0.718 nan 8.270 nan 0.000 0.445 29 K N -0.685 119.718 120.400 0.005 0.000 2.155 29 K HA -0.107 4.212 4.320 -0.001 0.000 0.203 29 K C 1.892 178.495 176.600 0.005 0.000 1.052 29 K CA 1.058 57.349 56.287 0.006 0.000 0.948 29 K CB 0.124 32.627 32.500 0.007 0.000 0.728 29 K HN 0.311 nan 8.250 nan 0.000 0.448 30 Q N 0.404 120.207 119.800 0.005 0.000 2.083 30 Q HA -0.139 4.200 4.340 -0.001 0.000 0.198 30 Q C 2.012 178.014 176.000 0.004 0.000 0.969 30 Q CA 1.272 57.078 55.803 0.004 0.000 0.838 30 Q CB -0.037 28.703 28.738 0.004 0.000 0.900 30 Q HN 0.220 nan 8.270 nan 0.000 0.436 31 K N 0.915 121.317 120.400 0.004 0.000 1.991 31 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 31 K C 1.998 178.600 176.600 0.004 0.000 1.049 31 K CA 1.651 57.940 56.287 0.004 0.000 0.932 31 K CB -0.140 32.362 32.500 0.003 0.000 0.717 31 K HN 0.037 nan 8.250 nan 0.000 0.441 32 V N 1.556 121.472 119.914 0.004 0.000 2.332 32 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 32 V C 2.621 178.717 176.094 0.004 0.000 1.055 32 V CA 2.219 64.521 62.300 0.004 0.000 1.038 32 V CB -0.703 31.123 31.823 0.004 0.000 0.651 32 V HN 0.487 nan 8.190 nan 0.000 0.450 33 Q N 0.840 120.642 119.800 0.004 0.000 2.030 33 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 33 Q C 2.164 178.166 176.000 0.004 0.000 0.986 33 Q CA 2.524 58.330 55.803 0.004 0.000 0.843 33 Q CB -0.739 28.002 28.738 0.004 0.000 0.904 33 Q HN 0.577 nan 8.270 nan 0.000 0.420 34 A N 0.098 122.920 122.820 0.004 0.000 1.969 34 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 34 A C 1.756 179.342 177.584 0.004 0.000 1.169 34 A CA 1.687 53.726 52.037 0.004 0.000 0.635 34 A CB -0.702 18.300 19.000 0.003 0.000 0.810 34 A HN 0.480 nan 8.150 nan 0.000 0.445 35 D N -0.468 119.934 120.400 0.004 0.000 2.117 35 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 35 D C 1.743 178.046 176.300 0.004 0.000 0.987 35 D CA 0.952 54.955 54.000 0.004 0.000 0.829 35 D CB -0.294 40.509 40.800 0.004 0.000 0.961 35 D HN 0.320 nan 8.370 nan 0.000 0.460 36 L N 1.040 122.266 121.223 0.004 0.000 2.056 36 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 36 L C 1.460 178.332 176.870 0.004 0.000 1.078 36 L CA 1.566 56.408 54.840 0.004 0.000 0.749 36 L CB -0.849 41.212 42.059 0.003 0.000 0.901 36 L HN -0.079 nan 8.230 nan 0.000 0.433 37 N N 0.025 118.727 118.700 0.004 0.000 2.043 37 N HA -0.246 4.493 4.740 -0.001 0.000 0.193 37 N C 1.820 177.332 175.510 0.004 0.000 1.037 37 N CA 1.703 54.755 53.050 0.004 0.000 0.851 37 N CB -0.384 38.105 38.487 0.004 0.000 1.027 37 N HN 0.503 nan 8.380 nan 0.000 0.422 38 E N 0.338 120.541 120.200 0.004 0.000 2.110 38 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 38 E C 1.731 178.334 176.600 0.006 0.000 0.988 38 E CA 1.053 57.456 56.400 0.005 0.000 0.804 38 E CB -0.016 29.687 29.700 0.005 0.000 0.745 38 E HN 0.363 nan 8.360 nan 0.000 0.458 39 A N 1.193 124.017 122.820 0.005 0.000 1.898 39 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 39 A C 2.026 179.613 177.584 0.005 0.000 1.181 39 A CA 1.382 53.422 52.037 0.005 0.000 0.620 39 A CB -0.266 18.737 19.000 0.004 0.000 0.819 39 A HN 0.096 nan 8.150 nan 0.000 0.442 40 K N -0.346 120.056 120.400 0.004 0.000 2.026 40 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 40 K C 2.238 178.841 176.600 0.004 0.000 1.048 40 K CA 1.591 57.880 56.287 0.004 0.000 0.929 40 K CB -0.171 32.331 32.500 0.003 0.000 0.713 40 K HN 0.427 nan 8.250 nan 0.000 0.439 41 K N 0.698 121.101 120.400 0.005 0.000 2.147 41 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 41 K C 2.031 178.635 176.600 0.006 0.000 1.049 41 K CA 1.141 57.431 56.287 0.005 0.000 0.936 41 K CB -0.029 32.474 32.500 0.005 0.000 0.722 41 K HN 0.123 nan 8.250 nan 0.000 0.446 42 A N 1.383 124.208 122.820 0.007 0.000 1.898 42 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 42 A C 2.015 179.603 177.584 0.007 0.000 1.181 42 A CA 1.159 53.201 52.037 0.008 0.000 0.620 42 A CB -0.558 18.447 19.000 0.009 0.000 0.819 42 A HN 0.353 nan 8.150 nan 0.000 0.442 43 L N 1.124 122.351 121.223 0.005 0.000 1.994 43 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 43 L C 2.493 179.366 176.870 0.004 0.000 1.071 43 L CA 2.838 57.680 54.840 0.004 0.000 0.745 43 L CB -0.891 41.170 42.059 0.003 0.000 0.892 43 L HN 0.694 nan 8.230 nan 0.000 0.431 44 E N -1.312 118.890 120.200 0.004 0.000 2.265 44 E HA -0.283 4.067 4.350 -0.001 0.000 0.196 44 E C 1.791 178.394 176.600 0.004 0.000 0.996 44 E CA 1.240 57.642 56.400 0.004 0.000 0.832 44 E CB -0.319 29.383 29.700 0.003 0.000 0.756 44 E HN 0.570 nan 8.360 nan 0.000 0.491 45 E N 0.934 121.137 120.200 0.006 0.000 2.112 45 E HA -0.052 4.298 4.350 -0.001 0.000 0.190 45 E C 1.707 178.312 176.600 0.008 0.000 0.979 45 E CA 0.597 57.001 56.400 0.007 0.000 0.814 45 E CB -0.030 29.676 29.700 0.009 0.000 0.762 45 E HN 0.308 nan 8.360 nan 0.000 0.460 46 I N 1.124 121.698 120.570 0.007 0.000 2.500 46 I HA -0.129 4.041 4.170 -0.001 0.000 0.252 46 I C 1.922 178.040 176.117 0.002 0.000 1.142 46 I CA 0.837 62.140 61.300 0.005 0.000 1.451 46 I CB -0.151 37.851 38.000 0.003 0.000 1.093 46 I HN 0.049 nan 8.210 nan 0.000 0.430 47 E N 0.098 120.299 120.200 0.002 0.000 2.209 47 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 47 E C 1.820 178.421 176.600 0.001 0.000 0.993 47 E CA 1.571 57.971 56.400 0.001 0.000 0.819 47 E CB -0.453 29.247 29.700 0.001 0.000 0.745 47 E HN 0.479 nan 8.360 nan 0.000 0.477 48 T N 0.970 115.525 114.554 0.003 0.000 3.160 48 T HA 0.102 4.452 4.350 -0.001 0.000 0.257 48 T C 0.993 175.695 174.700 0.003 0.000 1.147 48 T CA 0.206 62.308 62.100 0.003 0.000 1.064 48 T CB 0.003 68.874 68.868 0.004 0.000 0.949 48 T HN -0.015 nan 8.240 nan 0.000 0.526 49 L N 2.428 123.653 121.223 0.003 0.000 2.343 49 L HA 0.427 4.767 4.340 -0.001 0.000 0.275 49 L C -2.119 174.751 176.870 -0.000 0.000 1.056 49 L CA -2.738 52.104 54.840 0.003 0.000 0.804 49 L CB 0.637 42.698 42.059 0.003 0.000 1.203 49 L HN -0.159 nan 8.230 nan 0.000 0.440 50 P HA 0.002 nan 4.420 nan 0.000 0.269 50 P C -0.412 176.885 177.300 -0.006 0.000 1.209 50 P CA -0.206 62.893 63.100 -0.002 0.000 0.776 50 P CB 0.798 32.498 31.700 -0.000 0.000 0.876 51 D N 1.778 122.174 120.400 -0.007 0.000 2.190 51 D HA -0.196 4.443 4.640 -0.001 0.000 0.200 51 D C 1.067 177.358 176.300 -0.015 0.000 0.992 51 D CA 1.700 55.693 54.000 -0.011 0.000 0.854 51 D CB -0.549 40.245 40.800 -0.010 0.000 0.936 51 D HN 0.578 nan 8.370 nan 0.000 0.462 52 D N 0.289 120.682 120.400 -0.012 0.000 2.349 52 D HA 0.110 4.750 4.640 -0.001 0.000 0.224 52 D C 0.514 176.805 176.300 -0.016 0.000 1.029 52 D CA 0.020 54.011 54.000 -0.014 0.000 0.879 52 D CB -0.265 40.530 40.800 -0.008 0.000 0.906 52 D HN 0.103 nan 8.370 nan 0.000 0.528 53 A N 0.414 123.227 122.820 -0.013 0.000 2.540 53 A HA 0.062 4.381 4.320 -0.001 0.000 0.239 53 A C 0.247 177.815 177.584 -0.028 0.000 1.061 53 A CA -0.039 51.993 52.037 -0.009 0.000 0.758 53 A CB 0.041 19.039 19.000 -0.002 0.000 0.991 53 A HN 0.297 nan 8.150 nan 0.000 0.502 54 Q N 0.952 120.740 119.800 -0.021 0.000 2.377 54 Q HA 0.424 4.764 4.340 -0.001 0.000 0.249 54 Q C -0.442 175.502 176.000 -0.094 0.000 1.005 54 Q CA -0.215 55.539 55.803 -0.082 0.000 0.912 54 Q CB 0.963 29.680 28.738 -0.035 0.000 1.223 54 Q HN 0.724 nan 8.270 nan 0.000 0.459 55 I N -0.479 119.982 120.570 -0.182 0.000 2.525 55 I HA 0.444 4.614 4.170 -0.001 0.000 0.301 55 I C -1.489 174.457 176.117 -0.285 0.000 0.992 55 I CA -0.644 60.592 61.300 -0.107 0.000 1.162 55 I CB 0.974 38.949 38.000 -0.042 0.000 1.332 55 I HN 0.295 nan 8.210 nan 0.000 0.458 56 Y N 4.843 125.143 120.300 0.000 0.000 2.328 56 Y HA 0.517 5.067 4.550 -0.001 0.000 0.336 56 Y C 0.058 175.958 175.900 0.000 0.000 0.960 56 Y CA -0.500 57.600 58.100 0.000 0.000 1.134 56 Y CB 1.592 40.052 38.460 0.000 0.000 1.166 56 Y HN 0.584 nan 8.280 nan 0.000 0.464 57 K N 1.535 121.995 120.400 0.101 0.000 2.118 57 K HA 0.551 4.871 4.320 -0.001 0.000 0.254 57 K C -0.908 175.735 176.600 0.072 0.000 0.961 57 K CA -0.545 55.781 56.287 0.065 0.000 0.876 57 K CB 1.090 33.605 32.500 0.024 0.000 1.077 57 K HN 0.605 nan 8.250 nan 0.000 0.440 58 T N 2.299 116.883 114.554 0.050 0.000 2.756 58 T HA 0.246 4.596 4.350 -0.001 0.000 0.290 58 T C -0.536 174.180 174.700 0.027 0.000 0.985 58 T CA -0.665 61.459 62.100 0.040 0.000 0.955 58 T CB 1.057 69.943 68.868 0.031 0.000 0.930 58 T HN 0.291 nan 8.240 nan 0.000 0.451 59 V N 4.125 124.055 119.914 0.026 0.000 2.217 59 V HA 0.544 4.664 4.120 -0.001 0.000 0.264 59 V C 1.375 177.478 176.094 0.015 0.000 1.107 59 V CA 0.159 62.470 62.300 0.018 0.000 0.913 59 V CB -0.552 31.281 31.823 0.017 0.000 1.153 59 V HN 1.239 nan 8.190 nan 0.000 0.469 60 G N 4.247 113.055 108.800 0.013 0.000 2.677 60 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.321 60 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.321 60 G C 1.271 176.177 174.900 0.010 0.000 1.181 60 G CA 1.261 46.367 45.100 0.010 0.000 0.965 60 G HN 0.878 nan 8.290 nan 0.000 0.548 61 T N 0.959 115.518 114.554 0.009 0.000 3.043 61 T HA 0.447 4.797 4.350 -0.001 0.000 0.263 61 T C 1.361 176.068 174.700 0.011 0.000 1.094 61 T CA 1.363 63.468 62.100 0.008 0.000 1.127 61 T CB -0.275 68.597 68.868 0.006 0.000 0.905 61 T HN 0.508 nan 8.240 nan 0.000 0.490 62 L N 0.648 121.880 121.223 0.015 0.000 2.416 62 L HA 0.628 4.968 4.340 -0.001 0.000 0.263 62 L C -0.277 176.611 176.870 0.031 0.000 1.065 62 L CA -1.310 53.543 54.840 0.021 0.000 0.798 62 L CB 1.408 43.480 42.059 0.021 0.000 1.267 62 L HN 0.061 nan 8.230 nan 0.000 0.467 63 I N 1.671 122.267 120.570 0.044 0.000 2.468 63 I HA 0.291 4.461 4.170 -0.001 0.000 0.285 63 I C -0.778 175.402 176.117 0.105 0.000 1.039 63 I CA -0.687 60.658 61.300 0.074 0.000 1.074 63 I CB 2.119 40.160 38.000 0.070 0.000 1.228 63 I HN 0.250 nan 8.210 nan 0.000 0.436 64 V N 3.561 123.534 119.914 0.098 0.000 2.513 64 V HA 0.504 4.624 4.120 -0.001 0.000 0.299 64 V C -0.184 175.942 176.094 0.053 0.000 1.035 64 V CA -0.814 61.531 62.300 0.075 0.000 0.889 64 V CB 1.744 33.584 31.823 0.028 0.000 0.988 64 V HN 0.776 nan 8.190 nan 0.000 0.440 65 K N 3.606 123.996 120.400 -0.017 0.000 2.262 65 K HA 0.347 4.667 4.320 -0.001 0.000 0.288 65 K C 0.132 176.595 176.600 -0.229 0.000 1.090 65 K CA 0.002 56.095 56.287 -0.324 0.000 0.918 65 K CB 0.392 32.662 32.500 -0.383 0.000 1.139 65 K HN 1.053 nan 8.250 nan 0.000 0.462 66 T N 1.490 115.920 114.554 -0.206 0.000 2.893 66 T HA 0.292 4.642 4.350 -0.001 0.000 0.281 66 T C -0.494 174.119 174.700 -0.145 0.000 1.027 66 T CA -0.392 61.631 62.100 -0.129 0.000 0.953 66 T CB 1.411 70.237 68.868 -0.070 0.000 1.434 66 T HN 0.593 nan 8.240 nan 0.000 0.597 67 T N -0.388 114.111 114.554 -0.091 0.000 2.924 67 T HA 0.375 4.725 4.350 -0.001 0.000 0.291 67 T C 1.008 175.676 174.700 -0.052 0.000 1.045 67 T CA -0.628 61.425 62.100 -0.078 0.000 1.015 67 T CB 1.446 70.278 68.868 -0.060 0.000 1.103 67 T HN 0.639 nan 8.240 nan 0.000 0.496 68 K N 1.328 121.702 120.400 -0.043 0.000 2.044 68 K HA -0.197 4.122 4.320 -0.001 0.000 0.210 68 K C 1.824 178.411 176.600 -0.022 0.000 1.049 68 K CA 2.276 58.547 56.287 -0.027 0.000 0.927 68 K CB -0.237 32.250 32.500 -0.020 0.000 0.713 68 K HN 0.801 nan 8.250 nan 0.000 0.443 69 E N 0.862 121.049 120.200 -0.022 0.000 2.021 69 E HA -0.267 4.082 4.350 -0.001 0.000 0.200 69 E C 1.840 178.430 176.600 -0.017 0.000 1.015 69 E CA 1.808 58.197 56.400 -0.018 0.000 0.824 69 E CB -0.018 29.671 29.700 -0.018 0.000 0.762 69 E HN 0.296 nan 8.360 nan 0.000 0.454 70 K N 0.079 120.465 120.400 -0.022 0.000 2.026 70 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 70 K C 2.311 178.901 176.600 -0.017 0.000 1.048 70 K CA 1.062 57.337 56.287 -0.020 0.000 0.929 70 K CB -0.262 32.223 32.500 -0.025 0.000 0.713 70 K HN 0.219 nan 8.250 nan 0.000 0.439 71 A N 1.199 124.007 122.820 -0.020 0.000 1.908 71 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 71 A C 2.322 179.901 177.584 -0.008 0.000 1.181 71 A CA 1.755 53.784 52.037 -0.014 0.000 0.627 71 A CB -0.781 18.209 19.000 -0.016 0.000 0.818 71 A HN 0.188 nan 8.150 nan 0.000 0.445 72 V N -0.346 119.563 119.914 -0.009 0.000 2.667 72 V HA -0.218 3.902 4.120 -0.001 0.000 0.252 72 V C 2.337 178.428 176.094 -0.005 0.000 1.065 72 V CA 2.272 64.569 62.300 -0.006 0.000 1.083 72 V CB -0.543 31.276 31.823 -0.006 0.000 0.692 72 V HN 0.701 nan 8.190 nan 0.000 0.468 73 Q N -0.287 119.509 119.800 -0.006 0.000 2.016 73 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 73 Q C 2.180 178.178 176.000 -0.004 0.000 0.978 73 Q CA 2.070 57.870 55.803 -0.005 0.000 0.833 73 Q CB -0.216 28.518 28.738 -0.007 0.000 0.895 73 Q HN 0.725 nan 8.270 nan 0.000 0.427 74 E N 0.808 121.005 120.200 -0.004 0.000 2.085 74 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 74 E C 2.118 178.717 176.600 -0.001 0.000 0.994 74 E CA 0.958 57.356 56.400 -0.003 0.000 0.801 74 E CB -0.195 29.503 29.700 -0.003 0.000 0.743 74 E HN 0.304 nan 8.360 nan 0.000 0.453 75 L N 0.872 122.094 121.223 -0.001 0.000 2.093 75 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 75 L C 2.495 179.365 176.870 0.001 0.000 1.085 75 L CA 1.149 55.989 54.840 0.001 0.000 0.755 75 L CB -0.195 41.865 42.059 0.001 0.000 0.904 75 L HN 0.045 nan 8.230 nan 0.000 0.435 76 K N -0.350 120.050 120.400 -0.000 0.000 2.057 76 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 76 K C 2.048 178.649 176.600 0.000 0.000 1.049 76 K CA 1.201 57.488 56.287 -0.000 0.000 0.931 76 K CB -0.046 32.454 32.500 -0.001 0.000 0.714 76 K HN 0.290 nan 8.250 nan 0.000 0.440 77 E N 0.936 121.136 120.200 -0.000 0.000 2.038 77 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 77 E C 2.064 178.665 176.600 0.001 0.000 1.000 77 E CA 1.305 57.705 56.400 0.000 0.000 0.803 77 E CB 0.057 29.756 29.700 -0.000 0.000 0.750 77 E HN 0.169 nan 8.360 nan 0.000 0.448 78 K N 0.671 121.072 120.400 0.001 0.000 2.044 78 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 78 K C 2.172 178.774 176.600 0.002 0.000 1.049 78 K CA 1.347 57.635 56.287 0.002 0.000 0.927 78 K CB -0.149 32.353 32.500 0.003 0.000 0.713 78 K HN 0.084 nan 8.250 nan 0.000 0.443 79 I N 0.949 121.521 120.570 0.002 0.000 2.179 79 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 79 I C 2.229 178.347 176.117 0.002 0.000 1.088 79 I CA 1.552 62.853 61.300 0.002 0.000 1.357 79 I CB -0.304 37.698 38.000 0.002 0.000 1.051 79 I HN 0.296 nan 8.210 nan 0.000 0.409 80 E N 0.431 120.632 120.200 0.002 0.000 2.051 80 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 80 E C 2.160 178.761 176.600 0.002 0.000 0.991 80 E CA 2.063 58.464 56.400 0.002 0.000 0.799 80 E CB -0.228 29.472 29.700 0.001 0.000 0.748 80 E HN 0.602 nan 8.360 nan 0.000 0.449 81 T N 0.141 114.696 114.554 0.002 0.000 2.881 81 T HA -0.135 4.215 4.350 -0.001 0.000 0.270 81 T C 1.829 176.530 174.700 0.002 0.000 1.068 81 T CA 0.612 62.713 62.100 0.002 0.000 1.131 81 T CB -0.081 68.788 68.868 0.002 0.000 0.871 81 T HN -0.034 nan 8.240 nan 0.000 0.479 82 L N 1.110 122.334 121.223 0.002 0.000 2.162 82 L HA 0.226 4.565 4.340 -0.001 0.000 0.205 82 L C 2.463 179.335 176.870 0.003 0.000 1.086 82 L CA 1.400 56.242 54.840 0.003 0.000 0.778 82 L CB -0.577 41.484 42.059 0.003 0.000 0.928 82 L HN 0.268 nan 8.230 nan 0.000 0.446 83 E N -1.362 118.840 120.200 0.003 0.000 2.072 83 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 83 E C 2.151 178.753 176.600 0.003 0.000 0.982 83 E CA 1.258 57.660 56.400 0.003 0.000 0.803 83 E CB -0.078 29.623 29.700 0.002 0.000 0.755 83 E HN 0.285 nan 8.360 nan 0.000 0.453 84 V N 1.417 121.333 119.914 0.003 0.000 2.427 84 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 84 V C 2.363 178.459 176.094 0.003 0.000 1.051 84 V CA 1.333 63.635 62.300 0.003 0.000 1.048 84 V CB -0.442 31.383 31.823 0.002 0.000 0.666 84 V HN 0.186 nan 8.190 nan 0.000 0.456 85 R N -0.343 120.159 120.500 0.003 0.000 2.189 85 R HA -0.078 4.261 4.340 -0.001 0.000 0.223 85 R C 1.992 178.294 176.300 0.004 0.000 1.092 85 R CA 1.096 57.198 56.100 0.003 0.000 0.989 85 R CB -0.460 29.842 30.300 0.003 0.000 0.876 85 R HN 0.431 nan 8.270 nan 0.000 0.457 86 L N 0.378 121.603 121.223 0.004 0.000 2.249 86 L HA 0.055 4.395 4.340 -0.001 0.000 0.207 86 L C 1.251 178.124 176.870 0.005 0.000 1.090 86 L CA 1.595 56.438 54.840 0.004 0.000 0.802 86 L CB -0.432 41.630 42.059 0.004 0.000 0.947 86 L HN 0.094 nan 8.230 nan 0.000 0.453 87 N N -0.747 117.956 118.700 0.004 0.000 2.270 87 N HA -0.091 4.648 4.740 -0.001 0.000 0.181 87 N C 1.852 177.365 175.510 0.006 0.000 1.016 87 N CA 0.925 53.977 53.050 0.005 0.000 0.870 87 N CB -0.098 38.391 38.487 0.004 0.000 0.979 87 N HN 0.428 nan 8.380 nan 0.000 0.431 88 A N 1.023 123.846 122.820 0.005 0.000 1.902 88 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 88 A C 1.955 179.544 177.584 0.008 0.000 1.181 88 A CA 1.011 53.052 52.037 0.006 0.000 0.623 88 A CB -0.562 18.441 19.000 0.005 0.000 0.818 88 A HN 0.207 nan 8.150 nan 0.000 0.443 89 L N -0.765 120.462 121.223 0.007 0.000 2.478 89 L HA -0.080 4.259 4.340 -0.001 0.000 0.223 89 L C 1.896 178.772 176.870 0.010 0.000 1.140 89 L CA 0.814 55.659 54.840 0.008 0.000 0.842 89 L CB -0.594 41.469 42.059 0.007 0.000 0.953 89 L HN 0.515 nan 8.230 nan 0.000 0.452 90 N N 0.019 118.724 118.700 0.009 0.000 2.220 90 N HA -0.062 4.678 4.740 -0.001 0.000 0.182 90 N C 1.877 177.393 175.510 0.010 0.000 1.023 90 N CA 0.534 53.589 53.050 0.009 0.000 0.856 90 N CB 0.094 38.585 38.487 0.007 0.000 0.997 90 N HN 0.192 nan 8.380 nan 0.000 0.429 91 R N 0.791 121.297 120.500 0.010 0.000 2.081 91 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 91 R C 2.238 178.547 176.300 0.016 0.000 1.131 91 R CA 1.281 57.388 56.100 0.011 0.000 0.960 91 R CB -0.305 30.001 30.300 0.010 0.000 0.856 91 R HN 0.237 nan 8.270 nan 0.000 0.436 92 Q N 1.230 121.040 119.800 0.016 0.000 2.152 92 Q HA -0.214 4.126 4.340 -0.001 0.000 0.206 92 Q C 1.741 177.756 176.000 0.026 0.000 0.985 92 Q CA 1.843 57.658 55.803 0.020 0.000 0.863 92 Q CB -0.022 28.725 28.738 0.015 0.000 0.904 92 Q HN 0.376 nan 8.270 nan 0.000 0.422 93 E N -1.131 119.082 120.200 0.022 0.000 2.250 93 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 93 E C 1.730 178.345 176.600 0.025 0.000 0.986 93 E CA 0.383 56.798 56.400 0.026 0.000 0.849 93 E CB 0.164 29.875 29.700 0.019 0.000 0.797 93 E HN 0.371 nan 8.360 nan 0.000 0.482 94 Q N 0.829 120.641 119.800 0.019 0.000 2.172 94 Q HA -0.074 4.265 4.340 -0.001 0.000 0.200 94 Q C 1.933 177.942 176.000 0.016 0.000 0.964 94 Q CA 1.041 56.852 55.803 0.014 0.000 0.855 94 Q CB 0.126 28.869 28.738 0.009 0.000 0.918 94 Q HN -0.037 nan 8.270 nan 0.000 0.444 95 K N 0.157 120.572 120.400 0.026 0.000 2.116 95 K HA -0.010 4.310 4.320 -0.001 0.000 0.203 95 K C 1.661 178.295 176.600 0.055 0.000 1.052 95 K CA 0.872 57.180 56.287 0.034 0.000 0.952 95 K CB -0.015 32.508 32.500 0.039 0.000 0.729 95 K HN 0.307 nan 8.250 nan 0.000 0.446 96 I N 0.759 121.376 120.570 0.077 0.000 2.617 96 I HA -0.182 3.988 4.170 -0.001 0.000 0.256 96 I C 2.231 178.384 176.117 0.060 0.000 1.167 96 I CA 0.541 61.922 61.300 0.135 0.000 1.469 96 I CB -0.342 37.749 38.000 0.151 0.000 1.098 96 I HN 0.247 nan 8.210 nan 0.000 0.436 97 N N 1.149 119.865 118.700 0.027 0.000 2.080 97 N HA -0.211 4.529 4.740 -0.001 0.000 0.189 97 N C 2.057 177.546 175.510 -0.035 0.000 1.036 97 N CA 1.915 54.964 53.050 -0.001 0.000 0.846 97 N CB 0.097 38.586 38.487 0.003 0.000 1.015 97 N HN 0.419 nan 8.380 nan 0.000 0.423 98 E N 1.012 121.193 120.200 -0.032 0.000 2.152 98 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 98 E C 1.991 178.533 176.600 -0.097 0.000 0.983 98 E CA 1.648 58.018 56.400 -0.050 0.000 0.818 98 E CB -1.087 28.596 29.700 -0.029 0.000 0.758 98 E HN 0.605 nan 8.360 nan 0.000 0.467 99 K N 0.364 120.693 120.400 -0.119 0.000 2.362 99 K HA 0.243 4.562 4.320 -0.001 0.000 0.200 99 K C 2.316 178.610 176.600 -0.510 0.000 1.046 99 K CA 1.137 57.272 56.287 -0.255 0.000 0.952 99 K CB -0.699 31.707 32.500 -0.156 0.000 0.753 99 K HN 0.335 nan 8.250 nan 0.000 0.466 100 V N 0.492 120.198 119.914 -0.347 0.000 2.500 100 V HA -0.056 4.064 4.120 -0.001 0.000 0.243 100 V C 3.103 179.087 176.094 -0.183 0.000 1.039 100 V CA 1.911 64.028 62.300 -0.305 0.000 1.053 100 V CB 0.290 32.029 31.823 -0.141 0.000 0.695 100 V HN 0.677 nan 8.190 nan 0.000 0.463 101 K N 0.043 120.368 120.400 -0.126 0.000 2.211 101 K HA -0.177 4.143 4.320 -0.001 0.000 0.203 101 K C 1.927 178.474 176.600 -0.088 0.000 1.050 101 K CA 1.785 58.022 56.287 -0.084 0.000 0.945 101 K CB -0.536 31.930 32.500 -0.058 0.000 0.732 101 K HN 0.671 nan 8.250 nan 0.000 0.451 102 E N -0.240 119.889 120.200 -0.117 0.000 2.216 102 E HA 0.001 4.350 4.350 -0.001 0.000 0.192 102 E C 2.155 178.690 176.600 -0.109 0.000 0.988 102 E CA 0.904 57.243 56.400 -0.101 0.000 0.834 102 E CB -0.202 29.438 29.700 -0.101 0.000 0.772 102 E HN 0.383 nan 8.360 nan 0.000 0.479 103 L N 0.128 121.252 121.223 -0.164 0.000 2.341 103 L HA 0.183 4.522 4.340 -0.001 0.000 0.214 103 L C 2.567 179.389 176.870 -0.079 0.000 1.115 103 L CA 2.005 56.765 54.840 -0.133 0.000 0.820 103 L CB -2.011 39.920 42.059 -0.212 0.000 0.944 103 L HN 0.445 nan 8.230 nan 0.000 0.452 104 T N -2.168 112.339 114.554 -0.079 0.000 2.851 104 T HA 0.106 4.456 4.350 -0.001 0.000 0.262 104 T C 2.132 176.810 174.700 -0.035 0.000 1.043 104 T CA 2.481 64.552 62.100 -0.048 0.000 1.140 104 T CB -0.280 68.560 68.868 -0.046 0.000 0.872 104 T HN 0.749 nan 8.240 nan 0.000 0.446 105 Q N 0.608 120.385 119.800 -0.039 0.000 2.331 105 Q HA 0.208 4.547 4.340 -0.001 0.000 0.203 105 Q C 2.080 178.065 176.000 -0.024 0.000 0.944 105 Q CA 1.568 57.354 55.803 -0.028 0.000 0.892 105 Q CB -0.402 28.319 28.738 -0.029 0.000 0.983 105 Q HN 0.784 nan 8.270 nan 0.000 0.482 106 K N -0.641 119.743 120.400 -0.028 0.000 2.361 106 K HA 0.221 4.541 4.320 -0.001 0.000 0.196 106 K C 1.671 178.263 176.600 -0.013 0.000 1.039 106 K CA 0.354 56.629 56.287 -0.020 0.000 1.001 106 K CB 0.059 32.545 32.500 -0.023 0.000 0.795 106 K HN 0.511 nan 8.250 nan 0.000 0.495 107 I N 0.568 121.130 120.570 -0.014 0.000 2.585 107 I HA -0.139 4.031 4.170 -0.001 0.000 0.254 107 I C 2.758 178.871 176.117 -0.006 0.000 1.129 107 I CA 0.948 62.244 61.300 -0.007 0.000 1.455 107 I CB -0.218 37.779 38.000 -0.006 0.000 1.111 107 I HN 0.245 nan 8.210 nan 0.000 0.433 108 Q N 0.848 120.643 119.800 -0.009 0.000 2.291 108 Q HA 0.032 4.371 4.340 -0.001 0.000 0.205 108 Q C 2.141 178.137 176.000 -0.007 0.000 0.970 108 Q CA 1.401 57.199 55.803 -0.008 0.000 0.876 108 Q CB -0.784 27.948 28.738 -0.010 0.000 0.935 108 Q HN 0.618 nan 8.270 nan 0.000 0.455 109 A N -0.652 122.163 122.820 -0.008 0.000 2.218 109 A HA 0.674 4.994 4.320 -0.001 0.000 0.209 109 A C 1.451 179.032 177.584 -0.004 0.000 1.168 109 A CA 0.770 52.803 52.037 -0.006 0.000 0.804 109 A CB -0.152 18.843 19.000 -0.007 0.000 0.834 109 A HN 0.885 nan 8.150 nan 0.000 0.482 110 A N 0.000 122.818 122.820 -0.003 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 110 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 110 A CB 0.000 19.000 19.000 0.000 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486