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_B 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 1.210 121.410 120.200 0.000 0.000 2.208 11 E HA 0.221 4.571 4.350 -0.000 0.000 0.193 11 E C 1.705 178.305 176.600 -0.000 0.000 0.988 11 E CA 1.936 58.336 56.400 0.000 0.000 0.828 11 E CB -0.450 29.250 29.700 0.000 0.000 0.763 11 E HN 0.561 nan 8.360 nan 0.000 0.478 12 A N 0.145 122.965 122.820 -0.000 0.000 1.883 12 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 12 A C 2.582 180.166 177.584 -0.001 0.000 1.186 12 A CA 1.538 53.575 52.037 -0.001 0.000 0.624 12 A CB -1.246 17.754 19.000 -0.001 0.000 0.822 12 A HN 0.500 nan 8.150 nan 0.000 0.444 13 C N -0.625 118.675 119.300 -0.000 0.000 2.401 13 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 13 C C 2.991 177.981 174.990 -0.000 0.000 1.233 13 C CA 1.516 60.534 59.018 -0.000 0.000 1.753 13 C CB -1.320 26.420 27.740 0.000 0.000 2.029 13 C HN 0.793 nan 8.230 nan 0.000 0.478 14 R N 0.707 121.207 120.500 0.000 0.000 2.081 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 14 R C 1.572 177.872 176.300 -0.000 0.000 1.131 14 R CA 2.416 58.517 56.100 0.000 0.000 0.960 14 R CB -0.632 29.668 30.300 0.001 0.000 0.856 14 R HN 0.398 nan 8.270 nan 0.000 0.436 15 D N 0.207 120.606 120.400 -0.001 0.000 2.097 15 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 15 D C 1.912 178.211 176.300 -0.002 0.000 0.984 15 D CA 1.695 55.694 54.000 -0.001 0.000 0.826 15 D CB -0.688 40.111 40.800 -0.001 0.000 0.973 15 D HN 0.496 nan 8.370 nan 0.000 0.460 16 G N 1.242 110.040 108.800 -0.002 0.000 2.514 16 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 16 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 16 G C 1.533 176.431 174.900 -0.003 0.000 1.198 16 G CA 0.601 45.699 45.100 -0.003 0.000 0.780 16 G HN 0.147 nan 8.290 nan 0.000 0.565 17 L N 0.951 122.172 121.223 -0.002 0.000 1.976 17 L HA -0.182 4.158 4.340 -0.000 0.000 0.223 17 L C 3.063 179.932 176.870 -0.003 0.000 1.081 17 L CA 2.035 56.874 54.840 -0.002 0.000 0.784 17 L CB -1.228 40.831 42.059 -0.000 0.000 0.896 17 L HN 0.291 nan 8.230 nan 0.000 0.438 18 R N -1.088 119.411 120.500 -0.002 0.000 2.096 18 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 18 R C 2.151 178.449 176.300 -0.005 0.000 1.139 18 R CA 1.573 57.672 56.100 -0.002 0.000 0.952 18 R CB -0.777 29.523 30.300 -0.001 0.000 0.854 18 R HN 0.486 nan 8.270 nan 0.000 0.436 19 A N 1.337 124.153 122.820 -0.006 0.000 1.892 19 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 19 A C 1.510 179.087 177.584 -0.013 0.000 1.188 19 A CA 1.261 53.293 52.037 -0.008 0.000 0.631 19 A CB -0.686 18.309 19.000 -0.007 0.000 0.822 19 A HN 0.092 nan 8.150 nan 0.000 0.447 23 C N 2.292 121.567 119.300 -0.042 0.000 2.403 23 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 23 C C 2.716 177.647 174.990 -0.098 0.000 1.248 23 C CA 1.601 60.586 59.018 -0.055 0.000 1.762 23 C CB -1.021 26.693 27.740 -0.044 0.000 2.014 23 C HN 0.337 nan 8.230 nan 0.000 0.486 24 R N 1.136 121.571 120.500 -0.108 0.000 2.070 24 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 24 R C 2.121 178.229 176.300 -0.319 0.000 1.138 24 R CA 1.699 57.682 56.100 -0.196 0.000 0.936 24 R CB -0.389 29.842 30.300 -0.115 0.000 0.839 24 R HN 0.547 nan 8.270 nan 0.000 0.429 25 N N 0.251 118.868 118.700 -0.137 0.000 2.094 25 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 25 N C 1.825 177.295 175.510 -0.067 0.000 1.023 25 N CA 1.322 54.347 53.050 -0.043 0.000 0.857 25 N CB -0.382 38.123 38.487 0.029 0.000 1.013 25 N HN 0.085 nan 8.380 nan 0.000 0.426 26 V N 1.550 121.419 119.914 -0.074 0.000 2.407 26 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 26 V C 2.556 178.616 176.094 -0.057 0.000 1.055 26 V CA 2.176 64.450 62.300 -0.043 0.000 1.049 26 V CB -0.932 30.871 31.823 -0.034 0.000 0.662 26 V HN 0.562 nan 8.190 nan 0.000 0.455 27 T N -3.122 111.355 114.554 -0.129 0.000 2.962 27 T HA -0.231 4.119 4.350 -0.000 0.000 0.270 27 T C 1.742 176.408 174.700 -0.057 0.000 1.088 27 T CA 1.326 63.364 62.100 -0.103 0.000 1.127 27 T CB -0.488 68.301 68.868 -0.132 0.000 0.883 27 T HN 0.548 nan 8.240 nan 0.000 0.493 28 H N 0.723 119.795 119.070 0.003 0.000 2.353 28 H HA 0.082 4.638 4.556 0.000 0.000 0.300 28 H C 2.216 177.546 175.328 0.003 0.000 1.090 28 H CA 1.405 57.455 56.048 0.003 0.000 1.327 28 H CB -0.616 29.147 29.762 0.002 0.000 1.383 28 H HN 0.303 nan 8.280 nan 0.000 0.508 29 L N 0.693 121.986 121.223 0.116 0.000 2.056 29 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 29 L C 2.324 179.220 176.870 0.043 0.000 1.078 29 L CA 1.093 55.972 54.840 0.065 0.000 0.749 29 L CB -1.028 41.057 42.059 0.043 0.000 0.901 29 L HN 0.106 nan 8.230 nan 0.000 0.433 30 L N -0.258 120.983 121.223 0.031 0.000 2.021 30 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 30 L C 2.594 179.485 176.870 0.034 0.000 1.074 30 L CA 2.126 56.980 54.840 0.023 0.000 0.760 30 L CB -0.937 41.128 42.059 0.011 0.000 0.889 30 L HN 0.479 nan 8.230 nan 0.000 0.433 31 Q N -1.390 118.440 119.800 0.051 0.000 2.167 31 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 31 Q C 2.223 178.250 176.000 0.044 0.000 0.970 31 Q CA 1.631 57.467 55.803 0.054 0.000 0.855 31 Q CB 0.011 28.797 28.738 0.081 0.000 0.911 31 Q HN 0.648 nan 8.270 nan 0.000 0.438 32 Q N -0.306 119.520 119.800 0.044 0.000 2.046 32 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 32 Q C 1.906 177.918 176.000 0.020 0.000 0.975 32 Q CA 1.061 56.881 55.803 0.028 0.000 0.836 32 Q CB -0.017 28.736 28.738 0.024 0.000 0.896 32 Q HN 0.332 nan 8.270 nan 0.000 0.428 33 E N 0.997 121.209 120.200 0.020 0.000 2.077 33 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 33 E C 2.187 178.794 176.600 0.011 0.000 0.989 33 E CA 0.784 57.190 56.400 0.010 0.000 0.800 33 E CB -0.227 29.477 29.700 0.008 0.000 0.746 33 E HN 0.357 nan 8.360 nan 0.000 0.452 34 L N 0.733 121.970 121.223 0.023 0.000 2.043 34 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 34 L C 2.578 179.468 176.870 0.034 0.000 1.075 34 L CA 1.521 56.382 54.840 0.033 0.000 0.752 34 L CB -0.738 41.345 42.059 0.040 0.000 0.891 34 L HN 0.140 nan 8.230 nan 0.000 0.432 35 T N -1.151 113.420 114.554 0.028 0.000 2.720 35 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 35 T C 1.743 176.450 174.700 0.013 0.000 1.037 35 T CA 1.477 63.591 62.100 0.025 0.000 1.144 35 T CB -0.111 68.769 68.868 0.020 0.000 0.864 35 T HN 0.221 nan 8.240 nan 0.000 0.444 36 E N 1.181 121.380 120.200 -0.000 0.000 2.023 36 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 36 E C 2.377 178.951 176.600 -0.044 0.000 1.003 36 E CA 1.406 57.794 56.400 -0.020 0.000 0.809 36 E CB -0.809 28.876 29.700 -0.024 0.000 0.755 36 E HN 0.410 nan 8.360 nan 0.000 0.449 37 A N 0.723 123.513 122.820 -0.050 0.000 1.929 37 A HA -0.404 3.916 4.320 -0.000 0.000 0.221 37 A C 2.244 179.793 177.584 -0.058 0.000 1.211 37 A CA 2.622 54.600 52.037 -0.098 0.000 0.657 37 A CB -1.002 17.982 19.000 -0.027 0.000 0.827 37 A HN 0.474 nan 8.150 nan 0.000 0.462 38 Q N -0.209 119.622 119.800 0.052 0.000 2.084 38 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 38 Q C 2.182 178.234 176.000 0.087 0.000 0.978 38 Q CA 2.154 58.035 55.803 0.131 0.000 0.844 38 Q CB -0.233 28.565 28.738 0.099 0.000 0.898 38 Q HN 0.762 nan 8.270 nan 0.000 0.426 39 K N -0.342 120.073 120.400 0.025 0.000 2.032 39 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 39 K C 1.964 178.554 176.600 -0.016 0.000 1.048 39 K CA 1.650 57.942 56.287 0.009 0.000 0.927 39 K CB -0.695 31.801 32.500 -0.006 0.000 0.712 39 K HN 0.310 nan 8.250 nan 0.000 0.441 40 G N 0.919 109.664 108.800 -0.091 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 1.231 176.046 174.900 -0.141 0.000 1.195 40 G CA 1.179 46.170 45.100 -0.181 0.000 0.779 40 G HN 0.322 nan 8.290 nan 0.000 0.577 41 F N 0.910 120.862 119.950 0.002 0.000 2.161 41 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 41 F C 3.039 178.840 175.800 0.002 0.000 1.089 41 F CA 1.544 59.546 58.000 0.003 0.000 1.282 41 F CB -0.650 38.352 39.000 0.003 0.000 1.010 41 F HN 0.192 nan 8.300 nan 0.000 0.485 42 Q N 0.007 119.912 119.800 0.175 0.000 2.016 42 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 42 Q C 1.989 178.027 176.000 0.063 0.000 0.978 42 Q CA 1.684 57.548 55.803 0.102 0.000 0.833 42 Q CB -0.208 28.572 28.738 0.071 0.000 0.895 42 Q HN 0.249 nan 8.270 nan 0.000 0.427 43 D N -0.301 120.120 120.400 0.036 0.000 2.149 43 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 43 D C 1.907 178.222 176.300 0.025 0.000 0.990 43 D CA 0.884 54.895 54.000 0.017 0.000 0.839 43 D CB -0.210 40.588 40.800 -0.002 0.000 0.948 43 D HN 0.067 nan 8.370 nan 0.000 0.460 44 V N 0.967 120.903 119.914 0.038 0.000 2.233 44 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 44 V C 2.516 178.651 176.094 0.069 0.000 1.050 44 V CA 2.046 64.380 62.300 0.057 0.000 1.010 44 V CB -0.462 31.410 31.823 0.082 0.000 0.637 44 V HN 0.212 nan 8.190 nan 0.000 0.444 45 E N -0.221 120.031 120.200 0.087 0.000 2.136 45 E HA -0.317 4.033 4.350 -0.000 0.000 0.202 45 E C 2.172 178.796 176.600 0.040 0.000 1.019 45 E CA 1.742 58.180 56.400 0.063 0.000 0.819 45 E CB -0.311 29.422 29.700 0.056 0.000 0.739 45 E HN 0.596 nan 8.360 nan 0.000 0.458 46 A N 0.541 123.380 122.820 0.030 0.000 1.865 46 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 46 A C 2.093 179.685 177.584 0.012 0.000 1.191 46 A CA 2.015 54.059 52.037 0.012 0.000 0.623 46 A CB -0.747 18.257 19.000 0.007 0.000 0.826 46 A HN 0.370 nan 8.150 nan 0.000 0.444 47 Q N -0.654 119.158 119.800 0.020 0.000 2.135 47 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 47 Q C 2.406 178.425 176.000 0.032 0.000 0.981 47 Q CA 1.490 57.306 55.803 0.021 0.000 0.856 47 Q CB -0.461 28.289 28.738 0.020 0.000 0.902 47 Q HN 0.704 nan 8.270 nan 0.000 0.425 48 A N 1.225 124.069 122.820 0.040 0.000 1.851 48 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 48 A C 2.345 179.967 177.584 0.063 0.000 1.195 48 A CA 1.893 53.959 52.037 0.049 0.000 0.622 48 A CB -1.245 17.786 19.000 0.052 0.000 0.831 48 A HN 0.431 nan 8.150 nan 0.000 0.444 49 A N -1.038 121.815 122.820 0.055 0.000 1.903 49 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 49 A C 2.334 179.962 177.584 0.073 0.000 1.191 49 A CA 2.749 54.825 52.037 0.065 0.000 0.638 49 A CB -1.582 17.405 19.000 -0.021 0.000 0.823 49 A HN 0.503 nan 8.150 nan 0.000 0.451 50 T N -0.951 113.617 114.554 0.024 0.000 2.622 50 T HA -0.255 4.095 4.350 -0.000 0.000 0.266 50 T C 1.990 176.735 174.700 0.076 0.000 1.047 50 T CA 1.554 63.671 62.100 0.029 0.000 1.159 50 T CB -1.091 67.786 68.868 0.015 0.000 0.863 50 T HN 0.662 nan 8.240 nan 0.000 0.422 51 C N 2.163 121.500 119.300 0.061 0.000 2.388 51 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 51 C C 2.721 177.753 174.990 0.070 0.000 1.210 51 C CA 1.213 60.264 59.018 0.055 0.000 1.743 51 C CB -1.571 26.193 27.740 0.041 0.000 2.047 51 C HN 0.527 nan 8.230 nan 0.000 0.458 52 N N 0.015 118.768 118.700 0.088 0.000 2.073 52 N HA -0.205 4.535 4.740 -0.000 0.000 0.199 52 N C 1.437 176.985 175.510 0.064 0.000 1.023 52 N CA 2.449 55.547 53.050 0.081 0.000 0.880 52 N CB -0.747 37.815 38.487 0.124 0.000 1.052 52 N HN 0.719 nan 8.380 nan 0.000 0.449 53 H N -0.582 118.492 119.070 0.006 0.000 2.395 53 H HA 0.065 4.621 4.556 -0.000 0.000 0.299 53 H C 1.983 177.314 175.328 0.004 0.000 1.070 53 H CA 1.570 57.621 56.048 0.005 0.000 1.356 53 H CB -0.501 29.263 29.762 0.005 0.000 1.401 53 H HN 0.223 nan 8.280 nan 0.000 0.524 54 T N 0.509 115.131 114.554 0.113 0.000 2.720 54 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 54 T C 1.316 176.034 174.700 0.030 0.000 1.037 54 T CA 0.855 62.990 62.100 0.059 0.000 1.144 54 T CB -0.388 68.507 68.868 0.045 0.000 0.864 54 T HN -0.006 nan 8.240 nan 0.000 0.444 61 S N 0.549 116.249 115.700 -0.000 0.000 2.359 61 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 61 S C 1.817 176.417 174.600 -0.000 0.000 1.035 61 S CA 1.769 59.970 58.200 0.001 0.000 1.018 61 S CB -0.424 62.777 63.200 0.002 0.000 0.876 61 S HN 0.484 nan 8.310 nan 0.000 0.448 62 L N 2.353 123.576 121.223 -0.001 0.000 1.956 62 L HA -0.183 4.157 4.340 -0.000 0.000 0.216 62 L C 1.840 178.708 176.870 -0.002 0.000 1.073 62 L CA 1.989 56.828 54.840 -0.002 0.000 0.762 62 L CB -0.902 41.156 42.059 -0.003 0.000 0.889 62 L HN 0.127 nan 8.230 nan 0.000 0.433 63 D N -0.652 119.746 120.400 -0.003 0.000 2.158 63 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 63 D C 2.140 178.439 176.300 -0.002 0.000 0.995 63 D CA 1.471 55.469 54.000 -0.003 0.000 0.846 63 D CB -0.291 40.506 40.800 -0.005 0.000 0.941 63 D HN 0.488 nan 8.370 nan 0.000 0.456 64 A N 0.750 123.569 122.820 -0.002 0.000 1.845 64 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 64 A C 2.180 179.764 177.584 -0.001 0.000 1.195 64 A CA 2.012 54.048 52.037 -0.001 0.000 0.616 64 A CB -0.789 18.210 19.000 -0.000 0.000 0.832 64 A HN 0.159 nan 8.150 nan 0.000 0.443 65 E N 0.194 120.394 120.200 -0.001 0.000 2.065 65 E HA -0.231 4.119 4.350 -0.000 0.000 0.201 65 E C 1.960 178.559 176.600 -0.001 0.000 1.016 65 E CA 2.163 58.563 56.400 -0.001 0.000 0.818 65 E CB -0.250 29.450 29.700 -0.001 0.000 0.749 65 E HN 0.626 nan 8.360 nan 0.000 0.453 66 K N -0.429 119.970 120.400 -0.002 0.000 2.063 66 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 66 K C 2.166 178.765 176.600 -0.002 0.000 1.048 66 K CA 1.201 57.487 56.287 -0.002 0.000 0.928 66 K CB -0.256 32.242 32.500 -0.002 0.000 0.713 66 K HN 0.215 nan 8.250 nan 0.000 0.442 67 A N 1.415 124.234 122.820 -0.002 0.000 1.902 67 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 67 A C 2.175 179.758 177.584 -0.002 0.000 1.181 67 A CA 1.677 53.712 52.037 -0.002 0.000 0.623 67 A CB -0.552 18.447 19.000 -0.002 0.000 0.818 67 A HN 0.414 nan 8.150 nan 0.000 0.443 68 Q N -0.537 119.262 119.800 -0.002 0.000 2.016 68 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 68 Q C 2.087 178.086 176.000 -0.002 0.000 0.978 68 Q CA 1.857 57.659 55.803 -0.002 0.000 0.833 68 Q CB -0.709 28.029 28.738 -0.001 0.000 0.895 68 Q HN 0.495 nan 8.270 nan 0.000 0.427 69 G N 0.945 109.744 108.800 -0.002 0.000 2.586 69 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.218 69 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.218 69 G C 1.291 176.189 174.900 -0.003 0.000 1.216 69 G CA 1.117 46.216 45.100 -0.003 0.000 0.786 69 G HN 0.534 nan 8.290 nan 0.000 0.583 70 Q N 0.169 119.968 119.800 -0.003 0.000 2.096 70 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 70 Q C 2.539 178.536 176.000 -0.004 0.000 0.993 70 Q CA 2.300 58.101 55.803 -0.003 0.000 0.862 70 Q CB -0.224 28.512 28.738 -0.003 0.000 0.915 70 Q HN 0.605 nan 8.270 nan 0.000 0.416 71 K N 0.121 120.519 120.400 -0.003 0.000 2.057 71 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 71 K C 2.121 178.718 176.600 -0.004 0.000 1.050 71 K CA 1.568 57.852 56.287 -0.003 0.000 0.935 71 K CB -0.065 32.433 32.500 -0.003 0.000 0.715 71 K HN -0.079 nan 8.250 nan 0.000 0.439 72 K N 0.548 120.945 120.400 -0.004 0.000 2.057 72 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 72 K C 1.784 178.380 176.600 -0.007 0.000 1.049 72 K CA 1.396 57.680 56.287 -0.005 0.000 0.931 72 K CB -0.356 32.141 32.500 -0.004 0.000 0.714 72 K HN 0.027 nan 8.250 nan 0.000 0.440 73 V N 1.106 121.016 119.914 -0.006 0.000 2.332 73 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 73 V C 2.278 178.367 176.094 -0.009 0.000 1.055 73 V CA 2.225 64.520 62.300 -0.008 0.000 1.038 73 V CB -0.443 31.376 31.823 -0.007 0.000 0.651 73 V HN 0.468 nan 8.190 nan 0.000 0.450 74 E N -0.200 119.996 120.200 -0.008 0.000 2.038 74 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 74 E C 2.283 178.876 176.600 -0.011 0.000 1.000 74 E CA 1.747 58.141 56.400 -0.009 0.000 0.803 74 E CB -0.134 29.562 29.700 -0.006 0.000 0.750 74 E HN 0.642 nan 8.360 nan 0.000 0.448 75 E N -0.024 120.170 120.200 -0.009 0.000 2.097 75 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 75 E C 2.085 178.677 176.600 -0.014 0.000 1.000 75 E CA 1.186 57.580 56.400 -0.010 0.000 0.804 75 E CB 0.014 29.709 29.700 -0.007 0.000 0.740 75 E HN 0.272 nan 8.360 nan 0.000 0.454 76 L N 0.027 121.241 121.223 -0.014 0.000 2.095 76 L HA -0.104 4.236 4.340 -0.000 0.000 0.204 76 L C 2.311 179.167 176.870 -0.024 0.000 1.080 76 L CA 0.940 55.769 54.840 -0.017 0.000 0.759 76 L CB -0.337 41.714 42.059 -0.014 0.000 0.914 76 L HN 0.148 nan 8.230 nan 0.000 0.439 77 E N 0.229 120.415 120.200 -0.023 0.000 2.209 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 77 E C 2.115 178.689 176.600 -0.043 0.000 0.993 77 E CA 0.918 57.299 56.400 -0.030 0.000 0.819 77 E CB -0.162 29.523 29.700 -0.024 0.000 0.745 77 E HN 0.540 nan 8.360 nan 0.000 0.477 78 G N 1.202 109.980 108.800 -0.036 0.000 2.480 78 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 78 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 78 G C 1.321 176.187 174.900 -0.056 0.000 1.200 78 G CA 0.726 45.801 45.100 -0.041 0.000 0.782 78 G HN 0.215 nan 8.290 nan 0.000 0.554 79 E N 0.016 120.191 120.200 -0.042 0.000 2.097 79 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 79 E C 2.595 179.159 176.600 -0.059 0.000 1.000 79 E CA 0.898 57.273 56.400 -0.042 0.000 0.804 79 E CB -0.202 29.481 29.700 -0.027 0.000 0.740 79 E HN 0.514 nan 8.360 nan 0.000 0.454 80 I N 1.065 121.599 120.570 -0.060 0.000 2.163 80 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 80 I C 2.823 178.867 176.117 -0.120 0.000 1.085 80 I CA 1.780 63.038 61.300 -0.069 0.000 1.347 80 I CB -0.594 37.374 38.000 -0.052 0.000 1.044 80 I HN 0.235 nan 8.210 nan 0.000 0.408 81 T N -2.925 111.527 114.554 -0.170 0.000 2.915 81 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 81 T C 1.787 176.170 174.700 -0.528 0.000 1.071 81 T CA 1.614 63.505 62.100 -0.348 0.000 1.132 81 T CB -0.719 67.948 68.868 -0.335 0.000 0.878 81 T HN 0.218 nan 8.240 nan 0.000 0.479 82 T N 2.123 116.519 114.554 -0.264 0.000 2.674 82 T HA 0.040 4.390 4.350 -0.000 0.000 0.265 82 T C 1.765 176.420 174.700 -0.076 0.000 1.039 82 T CA 1.132 63.150 62.100 -0.137 0.000 1.150 82 T CB -0.466 68.372 68.868 -0.050 0.000 0.864 82 T HN 0.142 nan 8.240 nan 0.000 0.427 83 L N 1.760 122.941 121.223 -0.070 0.000 1.994 83 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 83 L C 2.385 179.245 176.870 -0.016 0.000 1.071 83 L CA 1.465 56.288 54.840 -0.029 0.000 0.745 83 L CB -0.918 41.125 42.059 -0.027 0.000 0.892 83 L HN 0.177 nan 8.230 nan 0.000 0.431 84 N N -0.777 117.892 118.700 -0.052 0.000 2.091 84 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 84 N C 1.855 177.422 175.510 0.093 0.000 1.021 84 N CA 1.669 54.714 53.050 -0.008 0.000 0.862 84 N CB -0.313 38.148 38.487 -0.044 0.000 1.018 84 N HN 0.595 nan 8.380 nan 0.000 0.429 85 H N 0.182 119.252 119.070 0.000 0.000 2.363 85 H HA 0.065 4.621 4.556 -0.000 0.000 0.301 85 H C 1.844 177.172 175.328 0.000 0.000 1.074 85 H CA 0.735 56.783 56.048 0.000 0.000 1.354 85 H CB 0.275 30.037 29.762 0.000 0.000 1.397 85 H HN 0.163 nan 8.280 nan 0.000 0.516 86 K N 0.570 121.047 120.400 0.129 0.000 2.148 86 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 86 K C 2.132 178.761 176.600 0.048 0.000 1.050 86 K CA 0.640 56.967 56.287 0.068 0.000 0.942 86 K CB -0.052 32.474 32.500 0.044 0.000 0.724 86 K HN 0.131 nan 8.250 nan 0.000 0.446 87 L N 1.359 122.610 121.223 0.047 0.000 2.027 87 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 87 L C 2.256 179.146 176.870 0.033 0.000 1.074 87 L CA 1.657 56.516 54.840 0.032 0.000 0.745 87 L CB -0.212 41.863 42.059 0.027 0.000 0.898 87 L HN 0.013 nan 8.230 nan 0.000 0.433 88 Q N 0.031 119.859 119.800 0.047 0.000 2.096 88 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 88 Q C 1.945 177.958 176.000 0.021 0.000 0.982 88 Q CA 1.973 57.797 55.803 0.035 0.000 0.850 88 Q CB -0.504 28.260 28.738 0.043 0.000 0.901 88 Q HN 0.570 nan 8.270 nan 0.000 0.422 89 D N -0.523 119.891 120.400 0.023 0.000 2.097 89 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 89 D C 1.650 177.957 176.300 0.011 0.000 0.989 89 D CA 1.478 55.486 54.000 0.013 0.000 0.827 89 D CB -0.275 40.534 40.800 0.015 0.000 0.966 89 D HN 0.289 nan 8.370 nan 0.000 0.456 90 A N 0.707 123.536 122.820 0.015 0.000 1.865 90 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 90 A C 2.348 179.938 177.584 0.009 0.000 1.191 90 A CA 2.316 54.360 52.037 0.011 0.000 0.623 90 A CB -0.906 18.102 19.000 0.012 0.000 0.826 90 A HN 0.239 nan 8.150 nan 0.000 0.444 91 S N -0.646 115.061 115.700 0.011 0.000 2.419 91 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 91 S C 2.022 176.626 174.600 0.006 0.000 1.019 91 S CA 1.556 59.761 58.200 0.009 0.000 0.982 91 S CB -0.435 62.772 63.200 0.011 0.000 0.789 91 S HN 0.800 nan 8.310 nan 0.000 0.490 92 A N 0.841 123.665 122.820 0.006 0.000 1.872 92 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 92 A C 1.967 179.552 177.584 0.002 0.000 1.187 92 A CA 1.695 53.733 52.037 0.002 0.000 0.614 92 A CB -0.898 18.102 19.000 -0.000 0.000 0.826 92 A HN 0.620 nan 8.150 nan 0.000 0.442 93 E N -0.013 120.189 120.200 0.003 0.000 2.118 93 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 93 E C 1.760 178.361 176.600 0.002 0.000 0.992 93 E CA 1.581 57.982 56.400 0.002 0.000 0.804 93 E CB -0.354 29.348 29.700 0.003 0.000 0.741 93 E HN 0.228 nan 8.360 nan 0.000 0.458 94 V N 1.128 121.044 119.914 0.003 0.000 2.261 94 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 94 V C 2.363 178.458 176.094 0.002 0.000 1.047 94 V CA 2.152 64.454 62.300 0.003 0.000 1.015 94 V CB -0.567 31.258 31.823 0.004 0.000 0.642 94 V HN 0.321 nan 8.190 nan 0.000 0.446 95 E N -0.160 120.041 120.200 0.002 0.000 2.097 95 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 95 E C 2.336 178.936 176.600 0.001 0.000 1.000 95 E CA 1.562 57.962 56.400 0.002 0.000 0.804 95 E CB -0.331 29.370 29.700 0.001 0.000 0.740 95 E HN 0.496 nan 8.360 nan 0.000 0.454 96 R N 0.221 120.721 120.500 0.001 0.000 2.070 96 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 96 R C 2.404 178.704 176.300 0.000 0.000 1.138 96 R CA 1.085 57.185 56.100 0.000 0.000 0.936 96 R CB -0.265 30.035 30.300 -0.000 0.000 0.839 96 R HN 0.067 nan 8.270 nan 0.000 0.429 97 L N 1.286 122.509 121.223 0.001 0.000 2.042 97 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 97 L C 2.557 179.427 176.870 0.001 0.000 1.076 97 L CA 1.685 56.525 54.840 0.001 0.000 0.749 97 L CB -0.860 41.200 42.059 0.001 0.000 0.893 97 L HN 0.199 nan 8.230 nan 0.000 0.432 98 R N -1.081 119.420 120.500 0.001 0.000 2.096 98 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 98 R C 2.393 178.694 176.300 0.001 0.000 1.139 98 R CA 1.569 57.670 56.100 0.001 0.000 0.952 98 R CB -0.225 30.075 30.300 0.001 0.000 0.854 98 R HN 0.355 nan 8.270 nan 0.000 0.436 99 R N 0.163 120.663 120.500 0.001 0.000 2.088 99 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 99 R C 2.330 178.630 176.300 0.000 0.000 1.136 99 R CA 1.760 57.860 56.100 0.000 0.000 0.926 99 R CB -0.427 29.873 30.300 0.000 0.000 0.837 99 R HN 0.341 nan 8.270 nan 0.000 0.429 100 E N 0.625 120.825 120.200 0.000 0.000 2.086 100 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 100 E C 1.909 178.509 176.600 0.000 0.000 1.012 100 E CA 1.420 57.820 56.400 0.000 0.000 0.812 100 E CB -0.048 29.652 29.700 0.000 0.000 0.743 100 E HN 0.199 nan 8.360 nan 0.000 0.453 101 N N 0.457 119.158 118.700 0.000 0.000 2.069 101 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 101 N C 1.814 177.325 175.510 0.000 0.000 1.031 101 N CA 1.593 54.644 53.050 0.000 0.000 0.852 101 N CB -0.336 38.152 38.487 0.001 0.000 1.018 101 N HN 0.319 nan 8.380 nan 0.000 0.423 102 Q N 0.475 120.275 119.800 0.000 0.000 2.014 102 Q HA -0.142 4.198 4.340 -0.000 0.000 0.207 102 Q C 2.000 178.000 176.000 0.000 0.000 0.993 102 Q CA 2.251 58.054 55.803 0.000 0.000 0.850 102 Q CB -0.222 28.516 28.738 0.000 0.000 0.916 102 Q HN 0.110 nan 8.270 nan 0.000 0.417 103 V N 1.170 121.084 119.914 0.000 0.000 2.250 103 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 103 V C 2.436 178.530 176.094 0.000 0.000 1.065 103 V CA 2.192 64.492 62.300 0.000 0.000 1.039 103 V CB -0.677 31.146 31.823 -0.000 0.000 0.647 103 V HN 0.458 nan 8.190 nan 0.000 0.446 104 L N 0.284 121.507 121.223 0.000 0.000 2.046 104 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 104 L C 2.636 179.507 176.870 0.000 0.000 1.077 104 L CA 2.046 56.886 54.840 0.000 0.000 0.747 104 L CB -0.869 41.190 42.059 0.000 0.000 0.896 104 L HN 0.521 nan 8.230 nan 0.000 0.432 105 S N -0.650 115.050 115.700 0.000 0.000 2.383 105 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 105 S C 1.990 176.590 174.600 0.000 0.000 1.026 105 S CA 0.978 59.178 58.200 0.000 0.000 0.981 105 S CB -0.722 62.478 63.200 0.000 0.000 0.818 105 S HN 0.167 nan 8.310 nan 0.000 0.472 106 V N 2.408 122.322 119.914 0.000 0.000 2.295 106 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 106 V C 2.866 178.960 176.094 0.000 0.000 1.049 106 V CA 1.730 64.030 62.300 0.000 0.000 1.024 106 V CB -0.672 31.151 31.823 0.000 0.000 0.648 106 V HN 0.429 nan 8.190 nan 0.000 0.447 107 R N -0.566 119.934 120.500 0.000 0.000 2.117 107 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 107 R C 2.185 178.485 176.300 0.000 0.000 1.143 107 R CA 1.803 57.904 56.100 0.000 0.000 0.968 107 R CB -0.473 29.827 30.300 0.000 0.000 0.863 107 R HN 0.492 nan 8.270 nan 0.000 0.444 108 I N 0.492 121.062 120.570 0.000 0.000 2.202 108 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 108 I C 1.554 177.671 176.117 0.000 0.000 1.091 108 I CA 0.586 61.886 61.300 0.000 0.000 1.368 108 I CB -0.423 37.577 38.000 0.000 0.000 1.058 108 I HN 0.100 nan 8.210 nan 0.000 0.410 109 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