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 3mqc_1_A DATA FIRST_RESID 10 DATA SEQUENCE SEACRDGLRA VXECRNVTHL LQQELTEAQK GFQDVEAQAA TCNHTVXALX DATA SEQUENCE ASLDAEKAQG QKKVEELEGE ITTLNHKLQD ASAEVERLRR ENQVLSVRIA 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.600 174.600 0.000 0.000 1.055 10 S CA 0.000 58.200 58.200 0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 11 E N 1.189 121.389 120.200 0.000 0.000 2.216 11 E HA 0.277 4.627 4.350 -0.000 0.000 0.192 11 E C 1.686 178.286 176.600 -0.000 0.000 0.988 11 E CA 1.833 58.233 56.400 -0.000 0.000 0.834 11 E CB -0.413 29.287 29.700 -0.000 0.000 0.772 11 E HN 0.556 nan 8.360 nan 0.000 0.479 12 A N 0.086 122.905 122.820 -0.000 0.000 1.877 12 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 12 A C 2.557 180.141 177.584 -0.001 0.000 1.186 12 A CA 1.465 53.502 52.037 -0.001 0.000 0.620 12 A CB -1.187 17.812 19.000 -0.001 0.000 0.822 12 A HN 0.490 nan 8.150 nan 0.000 0.443 13 C N -0.557 118.743 119.300 -0.001 0.000 2.398 13 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 13 C C 2.988 177.978 174.990 -0.001 0.000 1.222 13 C CA 1.520 60.538 59.018 -0.001 0.000 1.746 13 C CB -1.289 26.451 27.740 -0.000 0.000 2.039 13 C HN 0.796 nan 8.230 nan 0.000 0.470 14 R N 0.730 121.230 120.500 -0.000 0.000 2.096 14 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 14 R C 1.542 177.842 176.300 -0.000 0.000 1.127 14 R CA 2.380 58.480 56.100 0.000 0.000 0.968 14 R CB -0.624 29.676 30.300 0.001 0.000 0.861 14 R HN 0.406 nan 8.270 nan 0.000 0.440 15 D N 0.263 120.662 120.400 -0.001 0.000 2.097 15 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 15 D C 1.924 178.223 176.300 -0.002 0.000 0.989 15 D CA 1.756 55.755 54.000 -0.001 0.000 0.827 15 D CB -0.664 40.135 40.800 -0.001 0.000 0.966 15 D HN 0.497 nan 8.370 nan 0.000 0.456 16 G N 0.997 109.796 108.800 -0.002 0.000 2.459 16 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 16 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 16 G C 1.554 176.452 174.900 -0.004 0.000 1.183 16 G CA 0.460 45.558 45.100 -0.003 0.000 0.776 16 G HN 0.146 nan 8.290 nan 0.000 0.552 17 L N 0.960 122.182 121.223 -0.003 0.000 1.991 17 L HA -0.162 4.178 4.340 -0.000 0.000 0.221 17 L C 3.057 179.925 176.870 -0.003 0.000 1.079 17 L CA 1.924 56.763 54.840 -0.002 0.000 0.778 17 L CB -1.090 40.968 42.059 -0.001 0.000 0.893 17 L HN 0.265 nan 8.230 nan 0.000 0.437 18 R N -1.162 119.337 120.500 -0.002 0.000 2.096 18 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 18 R C 2.171 178.468 176.300 -0.006 0.000 1.139 18 R CA 1.456 57.555 56.100 -0.002 0.000 0.952 18 R CB -0.723 29.576 30.300 -0.001 0.000 0.854 18 R HN 0.471 nan 8.270 nan 0.000 0.436 19 A N 1.343 124.159 122.820 -0.006 0.000 1.883 19 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 19 A C 1.500 179.076 177.584 -0.014 0.000 1.186 19 A CA 1.123 53.155 52.037 -0.009 0.000 0.624 19 A CB -0.655 18.340 19.000 -0.008 0.000 0.822 19 A HN 0.082 nan 8.150 nan 0.000 0.444 23 C N 2.317 121.592 119.300 -0.043 0.000 2.391 23 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 23 C C 2.716 177.646 174.990 -0.101 0.000 1.217 23 C CA 1.607 60.591 59.018 -0.056 0.000 1.766 23 C CB -1.097 26.616 27.740 -0.045 0.000 2.046 23 C HN 0.363 nan 8.230 nan 0.000 0.475 24 R N 1.231 121.663 120.500 -0.113 0.000 2.082 24 R HA -0.153 4.186 4.340 -0.000 0.000 0.234 24 R C 2.125 178.221 176.300 -0.340 0.000 1.136 24 R CA 1.980 57.954 56.100 -0.210 0.000 0.935 24 R CB -0.393 29.829 30.300 -0.129 0.000 0.842 24 R HN 0.556 nan 8.270 nan 0.000 0.430 25 N N 0.127 118.735 118.700 -0.152 0.000 2.069 25 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 25 N C 1.832 177.302 175.510 -0.067 0.000 1.031 25 N CA 1.374 54.392 53.050 -0.053 0.000 0.852 25 N CB -0.456 38.046 38.487 0.025 0.000 1.018 25 N HN 0.088 nan 8.380 nan 0.000 0.423 26 V N 1.532 121.404 119.914 -0.070 0.000 2.343 26 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 26 V C 2.645 178.707 176.094 -0.052 0.000 1.051 26 V CA 2.225 64.501 62.300 -0.040 0.000 1.036 26 V CB -0.974 30.829 31.823 -0.033 0.000 0.654 26 V HN 0.574 nan 8.190 nan 0.000 0.451 27 T N -2.838 111.647 114.554 -0.116 0.000 2.881 27 T HA -0.260 4.090 4.350 -0.000 0.000 0.270 27 T C 1.774 176.451 174.700 -0.039 0.000 1.068 27 T CA 1.507 63.553 62.100 -0.090 0.000 1.131 27 T CB -0.527 68.272 68.868 -0.115 0.000 0.871 27 T HN 0.561 nan 8.240 nan 0.000 0.479 28 H N 0.892 119.963 119.070 0.003 0.000 2.319 28 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 28 H C 2.251 177.581 175.328 0.002 0.000 1.092 28 H CA 1.530 57.579 56.048 0.003 0.000 1.302 28 H CB -0.755 29.008 29.762 0.002 0.000 1.373 28 H HN 0.296 nan 8.280 nan 0.000 0.497 29 L N 0.743 122.037 121.223 0.118 0.000 2.083 29 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 29 L C 2.316 179.211 176.870 0.043 0.000 1.083 29 L CA 1.057 55.936 54.840 0.065 0.000 0.752 29 L CB -0.932 41.152 42.059 0.042 0.000 0.899 29 L HN 0.123 nan 8.230 nan 0.000 0.433 30 L N -0.471 120.772 121.223 0.033 0.000 1.989 30 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 30 L C 2.579 179.470 176.870 0.034 0.000 1.071 30 L CA 2.009 56.863 54.840 0.024 0.000 0.749 30 L CB -0.997 41.070 42.059 0.013 0.000 0.890 30 L HN 0.411 nan 8.230 nan 0.000 0.431 31 Q N -1.063 118.768 119.800 0.051 0.000 2.135 31 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 31 Q C 2.231 178.257 176.000 0.043 0.000 0.981 31 Q CA 2.028 57.863 55.803 0.054 0.000 0.856 31 Q CB -0.052 28.735 28.738 0.081 0.000 0.902 31 Q HN 0.647 nan 8.270 nan 0.000 0.425 32 Q N -0.317 119.509 119.800 0.044 0.000 2.050 32 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 32 Q C 1.980 177.991 176.000 0.019 0.000 0.980 32 Q CA 1.210 57.029 55.803 0.027 0.000 0.840 32 Q CB -0.097 28.655 28.738 0.025 0.000 0.898 32 Q HN 0.377 nan 8.270 nan 0.000 0.424 33 E N 0.935 121.146 120.200 0.019 0.000 2.077 33 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 33 E C 2.203 178.809 176.600 0.009 0.000 0.989 33 E CA 0.772 57.177 56.400 0.009 0.000 0.800 33 E CB -0.214 29.490 29.700 0.006 0.000 0.746 33 E HN 0.371 nan 8.360 nan 0.000 0.452 34 L N 0.803 122.039 121.223 0.021 0.000 2.081 34 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 34 L C 2.565 179.455 176.870 0.032 0.000 1.080 34 L CA 1.442 56.300 54.840 0.031 0.000 0.754 34 L CB -0.725 41.357 42.059 0.039 0.000 0.893 34 L HN 0.136 nan 8.230 nan 0.000 0.433 35 T N -1.206 113.364 114.554 0.026 0.000 2.746 35 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 35 T C 1.750 176.456 174.700 0.011 0.000 1.039 35 T CA 1.378 63.491 62.100 0.023 0.000 1.142 35 T CB -0.104 68.775 68.868 0.018 0.000 0.866 35 T HN 0.212 nan 8.240 nan 0.000 0.444 36 E N 1.278 121.477 120.200 -0.002 0.000 2.038 36 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 36 E C 2.359 178.933 176.600 -0.044 0.000 1.000 36 E CA 1.425 57.812 56.400 -0.021 0.000 0.803 36 E CB -0.729 28.956 29.700 -0.025 0.000 0.750 36 E HN 0.431 nan 8.360 nan 0.000 0.448 37 A N 0.629 123.421 122.820 -0.047 0.000 1.927 37 A HA -0.352 3.968 4.320 -0.000 0.000 0.220 37 A C 2.225 179.775 177.584 -0.058 0.000 1.185 37 A CA 2.315 54.293 52.037 -0.099 0.000 0.639 37 A CB -0.832 18.144 19.000 -0.040 0.000 0.820 37 A HN 0.448 nan 8.150 nan 0.000 0.451 38 Q N -0.100 119.732 119.800 0.053 0.000 2.084 38 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 38 Q C 2.171 178.221 176.000 0.084 0.000 0.978 38 Q CA 2.047 57.929 55.803 0.131 0.000 0.844 38 Q CB -0.246 28.552 28.738 0.099 0.000 0.898 38 Q HN 0.727 nan 8.270 nan 0.000 0.426 39 K N -0.246 120.169 120.400 0.025 0.000 2.044 39 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 39 K C 1.960 178.551 176.600 -0.014 0.000 1.049 39 K CA 1.706 57.999 56.287 0.009 0.000 0.927 39 K CB -0.710 31.786 32.500 -0.007 0.000 0.713 39 K HN 0.330 nan 8.250 nan 0.000 0.443 40 G N 0.868 109.616 108.800 -0.088 0.000 2.553 40 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 40 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 40 G C 1.243 176.070 174.900 -0.123 0.000 1.195 40 G CA 1.165 46.163 45.100 -0.170 0.000 0.779 40 G HN 0.321 nan 8.290 nan 0.000 0.577 41 F N 0.989 120.941 119.950 0.002 0.000 2.161 41 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 41 F C 3.033 178.834 175.800 0.002 0.000 1.089 41 F CA 1.528 59.530 58.000 0.003 0.000 1.282 41 F CB -0.665 38.337 39.000 0.003 0.000 1.010 41 F HN 0.199 nan 8.300 nan 0.000 0.485 42 Q N 0.009 119.916 119.800 0.178 0.000 1.990 42 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 42 Q C 2.012 178.050 176.000 0.063 0.000 0.980 42 Q CA 1.728 57.591 55.803 0.101 0.000 0.832 42 Q CB -0.234 28.546 28.738 0.070 0.000 0.897 42 Q HN 0.251 nan 8.270 nan 0.000 0.427 43 D N -0.263 120.160 120.400 0.037 0.000 2.158 43 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 43 D C 1.880 178.196 176.300 0.027 0.000 0.995 43 D CA 0.888 54.900 54.000 0.019 0.000 0.846 43 D CB -0.180 40.620 40.800 -0.000 0.000 0.941 43 D HN 0.069 nan 8.370 nan 0.000 0.456 44 V N 0.847 120.787 119.914 0.042 0.000 2.392 44 V HA -0.241 3.878 4.120 -0.000 0.000 0.249 44 V C 2.424 178.559 176.094 0.068 0.000 1.059 44 V CA 1.779 64.114 62.300 0.059 0.000 1.051 44 V CB -0.304 31.573 31.823 0.091 0.000 0.658 44 V HN 0.204 nan 8.190 nan 0.000 0.455 45 E N -0.341 119.906 120.200 0.078 0.000 2.072 45 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 45 E C 2.280 178.902 176.600 0.037 0.000 0.982 45 E CA 1.088 57.524 56.400 0.061 0.000 0.803 45 E CB -0.244 29.493 29.700 0.062 0.000 0.755 45 E HN 0.578 nan 8.360 nan 0.000 0.453 46 A N 0.917 123.753 122.820 0.026 0.000 1.859 46 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 46 A C 2.102 179.692 177.584 0.010 0.000 1.198 46 A CA 2.127 54.169 52.037 0.008 0.000 0.629 46 A CB -0.835 18.167 19.000 0.004 0.000 0.830 46 A HN 0.332 nan 8.150 nan 0.000 0.446 47 Q N -0.765 119.045 119.800 0.017 0.000 2.124 47 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 47 Q C 2.416 178.434 176.000 0.030 0.000 0.977 47 Q CA 1.463 57.277 55.803 0.019 0.000 0.850 47 Q CB -0.459 28.289 28.738 0.018 0.000 0.901 47 Q HN 0.707 nan 8.270 nan 0.000 0.429 48 A N 1.266 124.108 122.820 0.038 0.000 1.859 48 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 48 A C 2.347 179.969 177.584 0.063 0.000 1.198 48 A CA 1.957 54.023 52.037 0.048 0.000 0.629 48 A CB -1.308 17.723 19.000 0.051 0.000 0.830 48 A HN 0.432 nan 8.150 nan 0.000 0.446 49 A N -1.106 121.747 122.820 0.056 0.000 1.903 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 49 A C 2.326 179.955 177.584 0.075 0.000 1.191 49 A CA 2.798 54.875 52.037 0.067 0.000 0.638 49 A CB -1.625 17.359 19.000 -0.026 0.000 0.823 49 A HN 0.516 nan 8.150 nan 0.000 0.451 50 T N -0.878 113.690 114.554 0.023 0.000 2.555 50 T HA -0.277 4.073 4.350 -0.000 0.000 0.264 50 T C 1.971 176.716 174.700 0.076 0.000 1.083 50 T CA 1.617 63.735 62.100 0.031 0.000 1.179 50 T CB -1.153 67.725 68.868 0.015 0.000 0.863 50 T HN 0.664 nan 8.240 nan 0.000 0.412 51 C N 2.165 121.501 119.300 0.060 0.000 2.386 51 C HA -0.185 4.275 4.460 -0.000 0.000 0.279 51 C C 2.734 177.766 174.990 0.070 0.000 1.208 51 C CA 1.370 60.420 59.018 0.054 0.000 1.747 51 C CB -1.600 26.163 27.740 0.040 0.000 2.046 51 C HN 0.547 nan 8.230 nan 0.000 0.453 52 N N -0.011 118.742 118.700 0.087 0.000 2.073 52 N HA -0.208 4.532 4.740 -0.000 0.000 0.199 52 N C 1.426 176.975 175.510 0.064 0.000 1.023 52 N CA 2.496 55.595 53.050 0.081 0.000 0.880 52 N CB -0.792 37.770 38.487 0.126 0.000 1.052 52 N HN 0.722 nan 8.380 nan 0.000 0.449 53 H N -0.581 118.492 119.070 0.005 0.000 2.389 53 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 53 H C 1.994 177.324 175.328 0.004 0.000 1.081 53 H CA 1.603 57.654 56.048 0.004 0.000 1.345 53 H CB -0.505 29.259 29.762 0.004 0.000 1.393 53 H HN 0.236 nan 8.280 nan 0.000 0.520 54 T N 0.467 115.086 114.554 0.109 0.000 2.720 54 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 54 T C 1.315 176.032 174.700 0.028 0.000 1.037 54 T CA 0.808 62.941 62.100 0.056 0.000 1.144 54 T CB -0.367 68.527 68.868 0.044 0.000 0.864 54 T HN -0.006 nan 8.240 nan 0.000 0.444 61 S N 0.481 116.181 115.700 -0.001 0.000 2.359 61 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 61 S C 1.831 176.431 174.600 -0.001 0.000 1.035 61 S CA 1.789 59.989 58.200 0.000 0.000 1.018 61 S CB -0.426 62.776 63.200 0.002 0.000 0.876 61 S HN 0.492 nan 8.310 nan 0.000 0.448 62 L N 2.333 123.555 121.223 -0.002 0.000 1.956 62 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 62 L C 1.822 178.690 176.870 -0.003 0.000 1.073 62 L CA 1.998 56.837 54.840 -0.002 0.000 0.762 62 L CB -0.886 41.171 42.059 -0.003 0.000 0.889 62 L HN 0.137 nan 8.230 nan 0.000 0.433 63 D N -0.707 119.691 120.400 -0.004 0.000 2.158 63 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 63 D C 2.126 178.424 176.300 -0.003 0.000 0.995 63 D CA 1.452 55.450 54.000 -0.004 0.000 0.846 63 D CB -0.244 40.553 40.800 -0.005 0.000 0.941 63 D HN 0.502 nan 8.370 nan 0.000 0.456 64 A N 0.620 123.439 122.820 -0.002 0.000 1.855 64 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 64 A C 2.168 179.752 177.584 -0.001 0.000 1.191 64 A CA 1.786 53.823 52.037 -0.001 0.000 0.613 64 A CB -0.654 18.346 19.000 -0.000 0.000 0.829 64 A HN 0.131 nan 8.150 nan 0.000 0.442 65 E N 0.329 120.528 120.200 -0.001 0.000 2.070 65 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 65 E C 1.957 178.556 176.600 -0.002 0.000 1.004 65 E CA 2.069 58.468 56.400 -0.001 0.000 0.805 65 E CB -0.234 29.465 29.700 -0.001 0.000 0.744 65 E HN 0.613 nan 8.360 nan 0.000 0.451 66 K N -0.393 120.006 120.400 -0.002 0.000 2.063 66 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 66 K C 2.178 178.777 176.600 -0.002 0.000 1.048 66 K CA 1.218 57.504 56.287 -0.002 0.000 0.928 66 K CB -0.277 32.222 32.500 -0.002 0.000 0.713 66 K HN 0.209 nan 8.250 nan 0.000 0.442 67 A N 1.441 124.260 122.820 -0.002 0.000 1.902 67 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 67 A C 2.172 179.755 177.584 -0.002 0.000 1.181 67 A CA 1.750 53.786 52.037 -0.002 0.000 0.623 67 A CB -0.581 18.418 19.000 -0.002 0.000 0.818 67 A HN 0.424 nan 8.150 nan 0.000 0.443 68 Q N -0.583 119.215 119.800 -0.002 0.000 1.993 68 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 68 Q C 2.097 178.095 176.000 -0.002 0.000 0.984 68 Q CA 1.871 57.673 55.803 -0.002 0.000 0.837 68 Q CB -0.720 28.017 28.738 -0.001 0.000 0.902 68 Q HN 0.500 nan 8.270 nan 0.000 0.423 69 G N 0.950 109.749 108.800 -0.002 0.000 2.672 69 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.218 69 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.218 69 G C 1.287 176.185 174.900 -0.003 0.000 1.238 69 G CA 1.146 46.244 45.100 -0.003 0.000 0.791 69 G HN 0.540 nan 8.290 nan 0.000 0.606 70 Q N 0.173 119.971 119.800 -0.003 0.000 2.133 70 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 70 Q C 2.535 178.532 176.000 -0.004 0.000 0.991 70 Q CA 2.267 58.068 55.803 -0.003 0.000 0.867 70 Q CB -0.213 28.523 28.738 -0.003 0.000 0.911 70 Q HN 0.611 nan 8.270 nan 0.000 0.417 71 K N 0.161 120.559 120.400 -0.003 0.000 2.025 71 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 71 K C 2.132 178.729 176.600 -0.004 0.000 1.049 71 K CA 1.573 57.858 56.287 -0.003 0.000 0.933 71 K CB -0.077 32.421 32.500 -0.003 0.000 0.714 71 K HN -0.086 nan 8.250 nan 0.000 0.438 72 K N 0.572 120.970 120.400 -0.004 0.000 2.057 72 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 72 K C 1.777 178.373 176.600 -0.006 0.000 1.049 72 K CA 1.420 57.704 56.287 -0.005 0.000 0.931 72 K CB -0.373 32.124 32.500 -0.004 0.000 0.714 72 K HN 0.044 nan 8.250 nan 0.000 0.440 73 V N 0.969 120.879 119.914 -0.006 0.000 2.343 73 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 73 V C 2.275 178.363 176.094 -0.009 0.000 1.051 73 V CA 2.197 64.493 62.300 -0.008 0.000 1.036 73 V CB -0.428 31.391 31.823 -0.007 0.000 0.654 73 V HN 0.466 nan 8.190 nan 0.000 0.451 74 E N -0.172 120.023 120.200 -0.008 0.000 2.038 74 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 74 E C 2.271 178.864 176.600 -0.011 0.000 1.000 74 E CA 1.735 58.129 56.400 -0.009 0.000 0.803 74 E CB -0.131 29.565 29.700 -0.006 0.000 0.750 74 E HN 0.638 nan 8.360 nan 0.000 0.448 75 E N 0.017 120.212 120.200 -0.009 0.000 2.114 75 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 75 E C 2.060 178.652 176.600 -0.013 0.000 1.008 75 E CA 1.212 57.606 56.400 -0.010 0.000 0.810 75 E CB -0.020 29.676 29.700 -0.007 0.000 0.739 75 E HN 0.280 nan 8.360 nan 0.000 0.456 76 L N 0.105 121.320 121.223 -0.013 0.000 2.217 76 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 76 L C 2.210 179.067 176.870 -0.022 0.000 1.107 76 L CA 0.888 55.718 54.840 -0.016 0.000 0.783 76 L CB -0.266 41.785 42.059 -0.013 0.000 0.919 76 L HN 0.175 nan 8.230 nan 0.000 0.442 77 E N 0.109 120.296 120.200 -0.022 0.000 2.107 77 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 77 E C 2.179 178.754 176.600 -0.041 0.000 0.982 77 E CA 0.817 57.200 56.400 -0.029 0.000 0.809 77 E CB -0.127 29.559 29.700 -0.023 0.000 0.756 77 E HN 0.504 nan 8.360 nan 0.000 0.459 78 G N 1.437 110.217 108.800 -0.033 0.000 2.491 78 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 78 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 78 G C 1.345 176.214 174.900 -0.051 0.000 1.180 78 G CA 0.765 45.842 45.100 -0.038 0.000 0.774 78 G HN 0.201 nan 8.290 nan 0.000 0.562 79 E N -0.002 120.175 120.200 -0.038 0.000 2.097 79 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 79 E C 2.597 179.164 176.600 -0.055 0.000 1.000 79 E CA 0.895 57.272 56.400 -0.038 0.000 0.804 79 E CB -0.196 29.488 29.700 -0.026 0.000 0.740 79 E HN 0.523 nan 8.360 nan 0.000 0.454 80 I N 1.014 121.549 120.570 -0.058 0.000 2.163 80 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 80 I C 2.824 178.871 176.117 -0.116 0.000 1.085 80 I CA 1.760 63.020 61.300 -0.067 0.000 1.347 80 I CB -0.602 37.366 38.000 -0.052 0.000 1.044 80 I HN 0.232 nan 8.210 nan 0.000 0.408 81 T N -2.885 111.573 114.554 -0.161 0.000 2.915 81 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 81 T C 1.788 176.196 174.700 -0.487 0.000 1.071 81 T CA 1.565 63.468 62.100 -0.328 0.000 1.132 81 T CB -0.714 67.966 68.868 -0.314 0.000 0.878 81 T HN 0.210 nan 8.240 nan 0.000 0.479 82 T N 2.216 116.624 114.554 -0.243 0.000 2.674 82 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 82 T C 1.762 176.418 174.700 -0.073 0.000 1.039 82 T CA 1.186 63.211 62.100 -0.125 0.000 1.150 82 T CB -0.483 68.358 68.868 -0.045 0.000 0.864 82 T HN 0.146 nan 8.240 nan 0.000 0.427 83 L N 1.711 122.893 121.223 -0.069 0.000 2.017 83 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 83 L C 2.390 179.246 176.870 -0.024 0.000 1.073 83 L CA 1.446 56.267 54.840 -0.032 0.000 0.745 83 L CB -0.881 41.161 42.059 -0.029 0.000 0.894 83 L HN 0.180 nan 8.230 nan 0.000 0.432 84 N N -0.802 117.859 118.700 -0.065 0.000 2.094 84 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 84 N C 1.857 177.409 175.510 0.070 0.000 1.023 84 N CA 1.588 54.621 53.050 -0.028 0.000 0.857 84 N CB -0.280 38.167 38.487 -0.068 0.000 1.013 84 N HN 0.591 nan 8.380 nan 0.000 0.426 85 H N 0.251 119.321 119.070 0.000 0.000 2.357 85 H HA 0.060 4.616 4.556 -0.000 0.000 0.301 85 H C 1.858 177.186 175.328 0.000 0.000 1.082 85 H CA 0.770 56.818 56.048 0.000 0.000 1.342 85 H CB 0.267 30.029 29.762 0.000 0.000 1.389 85 H HN 0.152 nan 8.280 nan 0.000 0.511 86 K N 0.556 121.030 120.400 0.123 0.000 2.148 86 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 86 K C 2.131 178.759 176.600 0.046 0.000 1.050 86 K CA 0.672 56.999 56.287 0.065 0.000 0.942 86 K CB -0.073 32.452 32.500 0.041 0.000 0.724 86 K HN 0.130 nan 8.250 nan 0.000 0.446 87 L N 1.372 122.621 121.223 0.044 0.000 2.017 87 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 87 L C 2.262 179.153 176.870 0.033 0.000 1.073 87 L CA 1.676 56.534 54.840 0.031 0.000 0.745 87 L CB -0.220 41.853 42.059 0.024 0.000 0.894 87 L HN 0.020 nan 8.230 nan 0.000 0.432 88 Q N -0.012 119.817 119.800 0.049 0.000 2.096 88 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 88 Q C 1.946 177.960 176.000 0.024 0.000 0.982 88 Q CA 1.955 57.781 55.803 0.038 0.000 0.850 88 Q CB -0.492 28.276 28.738 0.049 0.000 0.901 88 Q HN 0.573 nan 8.270 nan 0.000 0.422 89 D N -0.487 119.929 120.400 0.027 0.000 2.084 89 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 89 D C 1.665 177.972 176.300 0.013 0.000 0.990 89 D CA 1.469 55.478 54.000 0.015 0.000 0.826 89 D CB -0.299 40.511 40.800 0.017 0.000 0.971 89 D HN 0.281 nan 8.370 nan 0.000 0.453 90 A N 0.784 123.614 122.820 0.016 0.000 1.873 90 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 90 A C 2.362 179.952 177.584 0.010 0.000 1.193 90 A CA 2.456 54.500 52.037 0.012 0.000 0.629 90 A CB -0.957 18.050 19.000 0.012 0.000 0.826 90 A HN 0.244 nan 8.150 nan 0.000 0.447 91 S N -0.706 115.001 115.700 0.012 0.000 2.400 91 S HA -0.043 4.427 4.470 -0.000 0.000 0.232 91 S C 2.044 176.648 174.600 0.007 0.000 1.025 91 S CA 1.574 59.780 58.200 0.010 0.000 0.993 91 S CB -0.448 62.759 63.200 0.012 0.000 0.808 91 S HN 0.819 nan 8.310 nan 0.000 0.478 92 A N 0.799 123.623 122.820 0.007 0.000 1.897 92 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 92 A C 1.967 179.553 177.584 0.003 0.000 1.181 92 A CA 1.738 53.777 52.037 0.003 0.000 0.620 92 A CB -0.882 18.119 19.000 0.001 0.000 0.821 92 A HN 0.622 nan 8.150 nan 0.000 0.443 93 E N 0.003 120.205 120.200 0.003 0.000 2.085 93 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 93 E C 1.781 178.382 176.600 0.003 0.000 0.994 93 E CA 1.592 57.994 56.400 0.003 0.000 0.801 93 E CB -0.387 29.315 29.700 0.004 0.000 0.743 93 E HN 0.221 nan 8.360 nan 0.000 0.453 94 V N 1.229 121.146 119.914 0.004 0.000 2.233 94 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 94 V C 2.384 178.479 176.094 0.003 0.000 1.050 94 V CA 2.230 64.532 62.300 0.003 0.000 1.010 94 V CB -0.609 31.216 31.823 0.004 0.000 0.637 94 V HN 0.336 nan 8.190 nan 0.000 0.444 95 E N -0.199 120.003 120.200 0.003 0.000 2.086 95 E HA -0.282 4.068 4.350 -0.000 0.000 0.200 95 E C 2.343 178.943 176.600 0.001 0.000 1.012 95 E CA 1.739 58.140 56.400 0.002 0.000 0.812 95 E CB -0.376 29.326 29.700 0.002 0.000 0.743 95 E HN 0.510 nan 8.360 nan 0.000 0.453 96 R N 0.140 120.641 120.500 0.001 0.000 2.070 96 R HA -0.155 4.184 4.340 -0.000 0.000 0.233 96 R C 2.403 178.703 176.300 0.001 0.000 1.137 96 R CA 1.111 57.211 56.100 0.000 0.000 0.945 96 R CB -0.226 30.074 30.300 0.000 0.000 0.845 96 R HN 0.071 nan 8.270 nan 0.000 0.430 97 L N 1.057 122.280 121.223 0.001 0.000 2.046 97 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 97 L C 2.500 179.371 176.870 0.001 0.000 1.077 97 L CA 1.619 56.460 54.840 0.001 0.000 0.747 97 L CB -0.719 41.340 42.059 0.001 0.000 0.896 97 L HN 0.162 nan 8.230 nan 0.000 0.432 98 R N -1.106 119.395 120.500 0.001 0.000 2.091 98 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 98 R C 2.391 178.692 176.300 0.001 0.000 1.136 98 R CA 1.406 57.506 56.100 0.001 0.000 0.959 98 R CB -0.187 30.114 30.300 0.001 0.000 0.856 98 R HN 0.334 nan 8.270 nan 0.000 0.437 99 R N 0.203 120.703 120.500 0.001 0.000 2.075 99 R HA -0.181 4.159 4.340 -0.000 0.000 0.230 99 R C 2.307 178.608 176.300 0.000 0.000 1.140 99 R CA 1.739 57.839 56.100 0.000 0.000 0.928 99 R CB -0.417 29.883 30.300 0.000 0.000 0.834 99 R HN 0.316 nan 8.270 nan 0.000 0.429 100 E N 0.661 120.861 120.200 0.000 0.000 2.065 100 E HA -0.287 4.063 4.350 -0.000 0.000 0.201 100 E C 1.918 178.518 176.600 0.000 0.000 1.016 100 E CA 1.587 57.987 56.400 0.000 0.000 0.818 100 E CB -0.079 29.621 29.700 0.000 0.000 0.749 100 E HN 0.189 nan 8.360 nan 0.000 0.453 101 N N 0.425 119.126 118.700 0.000 0.000 2.061 101 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 101 N C 1.818 177.329 175.510 0.000 0.000 1.030 101 N CA 1.731 54.782 53.050 0.001 0.000 0.856 101 N CB -0.404 38.084 38.487 0.001 0.000 1.023 101 N HN 0.328 nan 8.380 nan 0.000 0.424 102 Q N 0.416 120.216 119.800 0.000 0.000 2.014 102 Q HA -0.151 4.189 4.340 -0.000 0.000 0.207 102 Q C 1.991 177.991 176.000 0.000 0.000 0.993 102 Q CA 2.336 58.139 55.803 0.000 0.000 0.850 102 Q CB -0.233 28.505 28.738 0.000 0.000 0.916 102 Q HN 0.135 nan 8.270 nan 0.000 0.417 103 V N 1.171 121.085 119.914 0.000 0.000 2.250 103 V HA -0.350 3.770 4.120 -0.000 0.000 0.253 103 V C 2.437 178.532 176.094 0.000 0.000 1.065 103 V CA 2.152 64.452 62.300 0.000 0.000 1.039 103 V CB -0.668 31.155 31.823 -0.000 0.000 0.647 103 V HN 0.455 nan 8.190 nan 0.000 0.446 104 L N 0.350 121.573 121.223 0.000 0.000 2.046 104 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 104 L C 2.642 179.512 176.870 0.000 0.000 1.077 104 L CA 2.033 56.873 54.840 0.000 0.000 0.747 104 L CB -0.884 41.175 42.059 0.000 0.000 0.896 104 L HN 0.527 nan 8.230 nan 0.000 0.432 105 S N -0.689 115.011 115.700 0.000 0.000 2.383 105 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 105 S C 1.979 176.579 174.600 0.000 0.000 1.026 105 S CA 0.950 59.151 58.200 0.000 0.000 0.981 105 S CB -0.701 62.499 63.200 0.000 0.000 0.818 105 S HN 0.167 nan 8.310 nan 0.000 0.472 106 V N 2.427 122.341 119.914 0.000 0.000 2.295 106 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 106 V C 2.859 178.953 176.094 0.000 0.000 1.049 106 V CA 1.692 63.993 62.300 0.000 0.000 1.024 106 V CB -0.665 31.158 31.823 0.000 0.000 0.648 106 V HN 0.425 nan 8.190 nan 0.000 0.447 107 R N -0.541 119.959 120.500 0.000 0.000 2.117 107 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 107 R C 2.168 178.468 176.300 0.000 0.000 1.143 107 R CA 1.798 57.898 56.100 0.000 0.000 0.968 107 R CB -0.504 29.796 30.300 0.000 0.000 0.863 107 R HN 0.493 nan 8.270 nan 0.000 0.444 108 I N 0.472 121.042 120.570 0.000 0.000 2.163 108 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 108 I C 1.557 177.674 176.117 0.000 0.000 1.081 108 I CA 0.567 61.867 61.300 0.000 0.000 1.353 108 I CB -0.409 37.592 38.000 0.000 0.000 1.054 108 I HN 0.098 nan 8.210 nan 0.000 0.407 109 A N 0.000 122.820 122.820 0.000 0.000 2.254 109 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 109 A CA 0.000 52.037 52.037 0.000 0.000 0.836 109 A CB 0.000 19.000 19.000 0.000 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486