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 2vqh_1_A DATA FIRST_RESID 13 DATA SEQUENCE LSPQYNWVAc GILEGGLKAA GVLEEGQYNR ELAEAIAAKG EGFWTTQFPQ DATA SEQUENCE IGDWNEDQAA ALADRAQTcG LVKADT 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 13 L HA 0.000 nan 4.340 nan 0.000 0.000 13 L C 0.000 176.918 176.870 0.080 0.000 0.000 13 L CA 0.000 54.871 54.840 0.052 0.000 0.000 13 L CB 0.000 42.090 42.059 0.051 0.000 0.000 14 S N 2.910 118.671 115.700 0.103 0.000 2.568 14 S HA 0.304 4.775 4.470 0.002 0.000 0.282 14 S C -1.354 173.270 174.600 0.041 0.000 1.338 14 S CA -0.608 57.629 58.200 0.062 0.000 1.045 14 S CB 0.779 64.013 63.200 0.057 0.000 0.873 14 S HN 0.554 nan 8.310 nan 0.000 0.516 15 P HA -0.228 nan 4.420 nan 0.000 0.221 15 P C 0.820 178.059 177.300 -0.101 0.000 1.149 15 P CA 1.434 64.495 63.100 -0.066 0.000 0.824 15 P CB -0.186 31.471 31.700 -0.071 0.000 0.763 16 Q N -3.242 116.491 119.800 -0.112 0.000 2.365 16 Q HA -0.045 4.296 4.340 0.002 0.000 0.203 16 Q C 0.517 176.273 176.000 -0.407 0.000 0.929 16 Q CA 0.650 56.303 55.803 -0.250 0.000 0.948 16 Q CB -0.177 28.380 28.738 -0.302 0.000 1.043 16 Q HN 0.273 nan 8.270 nan 0.000 0.505 17 Y N 0.785 121.054 120.300 -0.052 0.000 2.540 17 Y HA 0.143 4.694 4.550 0.002 0.000 0.257 17 Y C 0.107 175.986 175.900 -0.035 0.000 1.090 17 Y CA -1.117 56.964 58.100 -0.032 0.000 1.242 17 Y CB 0.413 38.864 38.460 -0.015 0.000 1.325 17 Y HN 0.287 nan 8.280 nan 0.000 0.544 18 N N 0.564 119.280 118.700 0.026 0.000 2.297 18 N HA -0.138 4.603 4.740 0.002 0.000 0.232 18 N C 1.195 176.652 175.510 -0.089 0.000 1.311 18 N CA 0.048 53.047 53.050 -0.086 0.000 0.897 18 N CB -0.021 38.286 38.487 -0.300 0.000 1.137 18 N HN 0.342 nan 8.380 nan 0.000 0.449 19 W N -0.941 120.380 121.300 0.035 0.000 2.421 19 W HA -0.055 4.606 4.660 0.001 0.000 0.270 19 W C 0.568 177.095 176.519 0.014 0.000 1.233 19 W CA 0.136 57.496 57.345 0.025 0.000 1.226 19 W CB -1.372 28.099 29.460 0.019 0.000 1.121 19 W HN 0.195 nan 8.180 nan 0.000 0.579 20 V N 2.661 122.282 119.914 -0.488 0.000 2.229 20 V HA -0.277 3.844 4.120 0.002 0.000 0.243 20 V C 3.054 179.066 176.094 -0.136 0.000 1.042 20 V CA 3.060 65.144 62.300 -0.359 0.000 1.000 20 V CB -1.648 29.817 31.823 -0.597 0.000 0.637 20 V HN 0.217 nan 8.190 nan 0.000 0.446 21 A N -0.955 121.765 122.820 -0.167 0.000 1.940 21 A HA -0.271 4.050 4.320 0.002 0.000 0.219 21 A C 2.329 179.881 177.584 -0.054 0.000 1.176 21 A CA 2.309 54.278 52.037 -0.115 0.000 0.631 21 A CB -1.216 17.692 19.000 -0.153 0.000 0.814 21 A HN 0.615 nan 8.150 nan 0.000 0.446 22 c N -1.054 117.543 118.600 -0.005 0.000 2.425 22 c HA 0.003 4.575 4.570 0.002 0.000 0.277 22 c C 2.967 177.096 174.090 0.066 0.000 1.280 22 c CA 0.530 56.890 56.329 0.053 0.000 1.744 22 c CB -1.633 40.948 42.510 0.117 0.000 1.989 22 c HN 0.719 nan 8.230 nan 0.000 0.491 23 G N 0.816 109.671 108.800 0.090 0.000 2.421 23 G HA2 -0.176 3.785 3.960 0.002 0.000 0.216 23 G HA3 -0.176 3.785 3.960 0.002 0.000 0.216 23 G C 1.428 176.356 174.900 0.048 0.000 1.171 23 G CA 0.917 46.074 45.100 0.095 0.000 0.775 23 G HN 0.537 nan 8.290 nan 0.000 0.543 24 I N 0.151 120.732 120.570 0.019 0.000 2.194 24 I HA -0.178 3.993 4.170 0.002 0.000 0.246 24 I C 2.600 178.716 176.117 -0.001 0.000 1.093 24 I CA 0.665 61.965 61.300 -0.000 0.000 1.355 24 I CB -0.323 37.661 38.000 -0.026 0.000 1.046 24 I HN 0.162 nan 8.210 nan 0.000 0.413 25 L N 0.992 122.214 121.223 -0.002 0.000 1.994 25 L HA -0.243 4.098 4.340 0.002 0.000 0.208 25 L C 2.532 179.410 176.870 0.014 0.000 1.071 25 L CA 2.004 56.845 54.840 0.000 0.000 0.745 25 L CB -0.709 41.350 42.059 0.000 0.000 0.892 25 L HN 0.239 nan 8.230 nan 0.000 0.431 26 E N -1.054 119.162 120.200 0.026 0.000 2.085 26 E HA -0.209 4.142 4.350 0.002 0.000 0.194 26 E C 2.063 178.676 176.600 0.022 0.000 0.994 26 E CA 1.149 57.566 56.400 0.028 0.000 0.801 26 E CB -0.480 29.242 29.700 0.036 0.000 0.743 26 E HN 0.643 nan 8.360 nan 0.000 0.453 27 G N 0.277 109.090 108.800 0.023 0.000 2.446 27 G HA2 -0.281 3.680 3.960 0.002 0.000 0.217 27 G HA3 -0.281 3.680 3.960 0.002 0.000 0.217 27 G C 1.544 176.452 174.900 0.013 0.000 1.168 27 G CA 0.860 45.971 45.100 0.019 0.000 0.771 27 G HN 0.448 nan 8.290 nan 0.000 0.551 28 G N 0.875 109.680 108.800 0.010 0.000 2.446 28 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 28 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 28 G C 1.809 176.715 174.900 0.011 0.000 1.168 28 G CA 0.869 45.974 45.100 0.007 0.000 0.771 28 G HN 0.426 nan 8.290 nan 0.000 0.551 29 L N -0.321 120.910 121.223 0.013 0.000 2.141 29 L HA 0.011 4.352 4.340 0.002 0.000 0.209 29 L C 2.898 179.778 176.870 0.016 0.000 1.094 29 L CA 1.034 55.884 54.840 0.016 0.000 0.763 29 L CB -0.276 41.794 42.059 0.018 0.000 0.908 29 L HN 0.197 nan 8.230 nan 0.000 0.437 30 K N 0.220 120.629 120.400 0.015 0.000 2.103 30 K HA -0.034 4.287 4.320 0.002 0.000 0.204 30 K C 2.271 178.880 176.600 0.014 0.000 1.052 30 K CA 1.086 57.382 56.287 0.014 0.000 0.945 30 K CB -0.141 32.368 32.500 0.014 0.000 0.722 30 K HN 0.230 nan 8.250 nan 0.000 0.443 31 A N 1.408 124.236 122.820 0.013 0.000 1.933 31 A HA -0.078 4.243 4.320 0.002 0.000 0.218 31 A C 2.270 179.863 177.584 0.015 0.000 1.175 31 A CA 1.752 53.797 52.037 0.013 0.000 0.628 31 A CB -0.506 18.501 19.000 0.011 0.000 0.814 31 A HN 0.312 nan 8.150 nan 0.000 0.444 32 A N -1.640 121.189 122.820 0.016 0.000 2.119 32 A HA 0.378 4.699 4.320 0.002 0.000 0.216 32 A C 1.868 179.465 177.584 0.020 0.000 1.152 32 A CA 1.285 53.333 52.037 0.019 0.000 0.708 32 A CB -0.987 18.025 19.000 0.020 0.000 0.805 32 A HN 1.910 nan 8.150 nan 0.000 0.460 33 G N -1.016 107.795 108.800 0.018 0.000 2.221 33 G HA2 -0.240 3.721 3.960 0.002 0.000 0.265 33 G HA3 -0.240 3.721 3.960 0.002 0.000 0.265 33 G C 0.881 175.794 174.900 0.020 0.000 1.041 33 G CA 1.040 46.151 45.100 0.018 0.000 0.807 33 G HN 1.545 nan 8.290 nan 0.000 0.502 34 V N -3.481 116.446 119.914 0.021 0.000 3.263 34 V HA 0.616 4.738 4.120 0.002 0.000 0.248 34 V C 1.239 177.346 176.094 0.023 0.000 1.145 34 V CA 0.809 63.123 62.300 0.024 0.000 1.107 34 V CB 0.206 32.045 31.823 0.027 0.000 0.797 34 V HN 0.578 nan 8.190 nan 0.000 0.467 35 L N 3.260 124.494 121.223 0.019 0.000 2.305 35 L HA 0.564 4.905 4.340 0.002 0.000 0.281 35 L C -0.063 176.813 176.870 0.010 0.000 1.085 35 L CA 0.073 54.922 54.840 0.015 0.000 0.813 35 L CB 0.701 42.769 42.059 0.014 0.000 1.157 35 L HN 0.731 nan 8.230 nan 0.000 0.436 36 E N 2.139 122.343 120.200 0.006 0.000 2.433 36 E HA 0.467 4.818 4.350 0.002 0.000 0.273 36 E C -1.124 175.468 176.600 -0.014 0.000 0.950 36 E CA -1.068 55.332 56.400 0.001 0.000 0.796 36 E CB 1.012 30.716 29.700 0.007 0.000 1.330 36 E HN 0.407 nan 8.360 nan 0.000 0.455 37 E N 0.024 120.214 120.200 -0.016 0.000 2.413 37 E HA 0.273 4.624 4.350 0.002 0.000 0.263 37 E C 0.667 177.237 176.600 -0.050 0.000 1.015 37 E CA 1.846 58.228 56.400 -0.030 0.000 0.916 37 E CB 0.525 30.213 29.700 -0.020 0.000 0.947 37 E HN 0.821 nan 8.360 nan 0.000 0.440 38 G N 3.084 111.833 108.800 -0.085 0.000 2.283 38 G HA2 -0.367 3.594 3.960 0.002 0.000 0.280 38 G HA3 -0.367 3.594 3.960 0.002 0.000 0.280 38 G C 0.097 174.860 174.900 -0.228 0.000 1.029 38 G CA 0.752 45.762 45.100 -0.150 0.000 0.840 38 G HN 0.532 nan 8.290 nan 0.000 0.505 39 Q N -0.933 118.756 119.800 -0.185 0.000 2.235 39 Q HA 0.607 4.948 4.340 0.002 0.000 0.250 39 Q C -0.270 175.595 176.000 -0.225 0.000 0.909 39 Q CA -0.813 54.911 55.803 -0.132 0.000 0.910 39 Q CB 0.615 29.332 28.738 -0.035 0.000 1.223 39 Q HN 0.354 nan 8.270 nan 0.000 0.432 40 Y N 1.757 122.066 120.300 0.016 0.000 2.403 40 Y HA 0.069 4.620 4.550 0.002 0.000 0.323 40 Y C 1.358 177.269 175.900 0.019 0.000 1.226 40 Y CA -0.481 57.629 58.100 0.016 0.000 1.235 40 Y CB 0.706 39.174 38.460 0.014 0.000 1.248 40 Y HN 0.756 nan 8.280 nan 0.000 0.489 41 N N 1.214 120.038 118.700 0.207 0.000 2.037 41 N HA -0.270 4.471 4.740 0.002 0.000 0.196 41 N C 1.922 177.494 175.510 0.103 0.000 1.034 41 N CA 1.960 55.083 53.050 0.121 0.000 0.861 41 N CB -0.010 38.540 38.487 0.104 0.000 1.039 41 N HN 0.712 nan 8.380 nan 0.000 0.427 42 R N 1.006 121.571 120.500 0.108 0.000 2.075 42 R HA -0.001 4.340 4.340 0.002 0.000 0.232 42 R C 2.154 178.498 176.300 0.074 0.000 1.126 42 R CA 1.514 57.656 56.100 0.071 0.000 0.963 42 R CB -0.227 30.098 30.300 0.042 0.000 0.858 42 R HN 0.361 nan 8.270 nan 0.000 0.435 43 E N -0.016 120.246 120.200 0.103 0.000 2.049 43 E HA -0.255 4.096 4.350 0.002 0.000 0.198 43 E C 1.861 178.502 176.600 0.069 0.000 1.007 43 E CA 1.625 58.080 56.400 0.091 0.000 0.809 43 E CB -0.303 29.473 29.700 0.126 0.000 0.749 43 E HN 0.210 nan 8.360 nan 0.000 0.450 44 L N 0.859 122.124 121.223 0.070 0.000 2.083 44 L HA -0.140 4.201 4.340 0.002 0.000 0.209 44 L C 2.155 179.054 176.870 0.049 0.000 1.083 44 L CA 1.969 56.840 54.840 0.053 0.000 0.752 44 L CB -0.591 41.497 42.059 0.048 0.000 0.899 44 L HN 0.058 nan 8.230 nan 0.000 0.433 45 A N -0.735 122.117 122.820 0.053 0.000 1.877 45 A HA -0.245 4.076 4.320 0.002 0.000 0.216 45 A C 2.205 179.816 177.584 0.045 0.000 1.186 45 A CA 1.850 53.916 52.037 0.048 0.000 0.620 45 A CB -0.704 18.325 19.000 0.049 0.000 0.822 45 A HN 0.566 nan 8.150 nan 0.000 0.443 46 E N -0.362 119.864 120.200 0.044 0.000 2.118 46 E HA -0.108 4.243 4.350 0.002 0.000 0.195 46 E C 2.277 178.900 176.600 0.040 0.000 0.992 46 E CA 1.047 57.471 56.400 0.040 0.000 0.804 46 E CB -0.276 29.446 29.700 0.037 0.000 0.741 46 E HN 0.627 nan 8.360 nan 0.000 0.458 47 A N 0.997 123.841 122.820 0.041 0.000 1.858 47 A HA -0.181 4.140 4.320 0.002 0.000 0.216 47 A C 2.179 179.786 177.584 0.039 0.000 1.190 47 A CA 1.216 53.276 52.037 0.038 0.000 0.617 47 A CB -0.642 18.380 19.000 0.037 0.000 0.827 47 A HN 0.167 nan 8.150 nan 0.000 0.443 48 I N -0.145 120.448 120.570 0.040 0.000 2.208 48 I HA -0.294 3.877 4.170 0.002 0.000 0.245 48 I C 2.878 179.022 176.117 0.046 0.000 1.097 48 I CA 1.186 62.511 61.300 0.041 0.000 1.363 48 I CB -0.387 37.637 38.000 0.040 0.000 1.051 48 I HN 0.363 nan 8.210 nan 0.000 0.413 49 A N 0.683 123.531 122.820 0.047 0.000 1.968 49 A HA 0.014 4.335 4.320 0.002 0.000 0.217 49 A C 2.535 180.149 177.584 0.051 0.000 1.169 49 A CA 1.394 53.462 52.037 0.051 0.000 0.638 49 A CB -0.600 18.429 19.000 0.048 0.000 0.812 49 A HN 0.413 nan 8.150 nan 0.000 0.446 50 A N -0.432 122.416 122.820 0.045 0.000 2.015 50 A HA -0.094 4.227 4.320 0.002 0.000 0.219 50 A C 2.034 179.647 177.584 0.050 0.000 1.163 50 A CA 1.551 53.615 52.037 0.044 0.000 0.646 50 A CB -0.265 18.757 19.000 0.038 0.000 0.806 50 A HN 0.285 nan 8.150 nan 0.000 0.448 51 K N -0.629 119.801 120.400 0.050 0.000 2.217 51 K HA -0.052 4.270 4.320 0.002 0.000 0.202 51 K C 1.647 178.286 176.600 0.066 0.000 1.051 51 K CA 1.127 57.446 56.287 0.052 0.000 0.952 51 K CB -0.373 32.154 32.500 0.045 0.000 0.736 51 K HN 0.458 nan 8.250 nan 0.000 0.453 52 G N 0.563 109.406 108.800 0.072 0.000 3.233 52 G HA2 0.006 3.967 3.960 0.002 0.000 0.234 52 G HA3 0.006 3.967 3.960 0.002 0.000 0.234 52 G C 0.007 174.973 174.900 0.110 0.000 1.137 52 G CA -0.263 44.893 45.100 0.093 0.000 0.763 52 G HN 0.171 nan 8.290 nan 0.000 0.549 53 E N 0.214 120.468 120.200 0.090 0.000 2.338 53 E HA 0.502 4.853 4.350 0.002 0.000 0.272 53 E C 0.706 177.369 176.600 0.105 0.000 1.029 53 E CA 0.541 56.993 56.400 0.087 0.000 0.872 53 E CB 1.172 30.907 29.700 0.059 0.000 1.015 53 E HN 0.291 nan 8.360 nan 0.000 0.417 54 G N 1.800 110.670 108.800 0.117 0.000 2.498 54 G HA2 -0.138 3.823 3.960 0.002 0.000 0.181 54 G HA3 -0.138 3.823 3.960 0.002 0.000 0.181 54 G C -0.258 174.730 174.900 0.146 0.000 1.169 54 G CA -0.348 44.837 45.100 0.142 0.000 0.992 54 G HN 0.513 nan 8.290 nan 0.000 0.490 55 F N 0.430 120.402 119.950 0.035 0.000 2.069 55 F HA 0.035 4.563 4.527 0.002 0.000 0.298 55 F C 2.256 178.039 175.800 -0.029 0.000 1.113 55 F CA 2.509 60.462 58.000 -0.079 0.000 1.214 55 F CB -0.259 38.606 39.000 -0.225 0.000 0.978 55 F HN 0.402 nan 8.300 nan 0.000 0.474 56 W N 0.794 122.059 121.300 -0.060 0.000 2.388 56 W HA -0.118 4.543 4.660 0.001 0.000 0.294 56 W C 2.854 179.356 176.519 -0.028 0.000 1.212 56 W CA 2.137 59.442 57.345 -0.067 0.000 1.271 56 W CB -1.069 28.476 29.460 0.142 0.000 1.126 56 W HN 0.147 nan 8.180 nan 0.000 0.535 57 T N -3.691 110.966 114.554 0.172 0.000 2.985 57 T HA -0.133 4.218 4.350 0.002 0.000 0.266 57 T C 1.678 176.359 174.700 -0.031 0.000 1.076 57 T CA 1.641 63.784 62.100 0.072 0.000 1.135 57 T CB -0.881 68.033 68.868 0.076 0.000 0.890 57 T HN 0.190 nan 8.240 nan 0.000 0.480 58 T N -0.452 114.044 114.554 -0.095 0.000 2.894 58 T HA 0.033 4.384 4.350 0.002 0.000 0.258 58 T C 2.058 176.594 174.700 -0.273 0.000 1.043 58 T CA 0.291 62.304 62.100 -0.145 0.000 1.141 58 T CB -0.326 68.476 68.868 -0.111 0.000 0.873 58 T HN 0.109 nan 8.240 nan 0.000 0.449 59 Q N 0.449 119.955 119.800 -0.490 0.000 2.435 59 Q HA 0.247 4.589 4.340 0.002 0.000 0.207 59 Q C -0.681 174.667 176.000 -1.087 0.000 0.956 59 Q CA 0.524 55.825 55.803 -0.837 0.000 0.917 59 Q CB -0.054 27.924 28.738 -1.267 0.000 0.997 59 Q HN 0.654 nan 8.270 nan 0.000 0.497 60 F N 0.318 120.116 119.950 -0.253 0.000 2.612 60 F HA 0.269 4.797 4.527 0.001 0.000 0.332 60 F C -1.656 174.021 175.800 -0.204 0.000 1.167 60 F CA -2.151 55.732 58.000 -0.194 0.000 0.970 60 F CB 1.829 40.739 39.000 -0.150 0.000 1.234 60 F HN -0.190 nan 8.300 nan 0.000 0.453 61 P HA -0.170 nan 4.420 nan 0.000 0.218 61 P C 1.314 178.504 177.300 -0.183 0.000 1.149 61 P CA 1.295 64.336 63.100 -0.099 0.000 0.817 61 P CB 0.540 32.190 31.700 -0.084 0.000 0.785 62 Q N -0.061 119.571 119.800 -0.280 0.000 2.079 62 Q HA -0.053 4.288 4.340 0.002 0.000 0.200 62 Q C 2.389 177.717 176.000 -1.119 0.000 0.974 62 Q CA 1.125 56.565 55.803 -0.605 0.000 0.840 62 Q CB -0.811 27.561 28.738 -0.611 0.000 0.898 62 Q HN 0.376 nan 8.270 nan 0.000 0.430 63 I N -0.349 119.692 120.570 -0.883 0.000 2.361 63 I HA -0.182 3.989 4.170 0.002 0.000 0.251 63 I C 2.218 178.226 176.117 -0.182 0.000 1.133 63 I CA 1.045 61.999 61.300 -0.577 0.000 1.413 63 I CB -0.610 37.294 38.000 -0.160 0.000 1.073 63 I HN 0.180 nan 8.210 nan 0.000 0.424 64 G N 0.809 109.523 108.800 -0.144 0.000 2.418 64 G HA2 -0.341 3.620 3.960 0.002 0.000 0.217 64 G HA3 -0.341 3.620 3.960 0.002 0.000 0.217 64 G C 1.311 176.187 174.900 -0.040 0.000 1.158 64 G CA 1.263 46.333 45.100 -0.050 0.000 0.771 64 G HN 0.382 nan 8.290 nan 0.000 0.545 65 D N -0.216 120.115 120.400 -0.115 0.000 2.092 65 D HA -0.146 4.495 4.640 0.002 0.000 0.193 65 D C 2.157 178.525 176.300 0.113 0.000 0.994 65 D CA 1.099 55.079 54.000 -0.033 0.000 0.828 65 D CB -0.317 40.438 40.800 -0.075 0.000 0.963 65 D HN 0.352 nan 8.370 nan 0.000 0.450 66 W N 0.963 122.273 121.300 0.016 0.000 2.335 66 W HA -0.118 4.543 4.660 0.001 0.000 0.311 66 W C 2.397 178.919 176.519 0.006 0.000 1.213 66 W CA 1.073 58.420 57.345 0.003 0.000 1.274 66 W CB -1.851 27.602 29.460 -0.012 0.000 1.148 66 W HN 0.169 nan 8.180 nan 0.000 0.498 67 N N 0.595 119.436 118.700 0.236 0.000 2.036 67 N HA -0.233 4.508 4.740 0.002 0.000 0.195 67 N C 1.575 177.149 175.510 0.107 0.000 1.037 67 N CA 2.462 55.599 53.050 0.144 0.000 0.855 67 N CB -0.509 38.044 38.487 0.110 0.000 1.033 67 N HN 0.232 nan 8.380 nan 0.000 0.423 68 E N -0.799 119.456 120.200 0.092 0.000 2.153 68 E HA -0.146 4.205 4.350 0.002 0.000 0.194 68 E C 1.057 177.703 176.600 0.076 0.000 0.988 68 E CA 1.085 57.528 56.400 0.071 0.000 0.811 68 E CB -0.096 29.637 29.700 0.054 0.000 0.746 68 E HN 0.508 nan 8.360 nan 0.000 0.466 69 D N 0.703 121.162 120.400 0.099 0.000 2.144 69 D HA -0.128 4.513 4.640 0.002 0.000 0.200 69 D C 1.928 178.269 176.300 0.069 0.000 0.978 69 D CA 0.911 54.964 54.000 0.089 0.000 0.833 69 D CB -0.139 40.731 40.800 0.117 0.000 0.961 69 D HN 0.215 nan 8.370 nan 0.000 0.470 70 Q N 0.345 120.189 119.800 0.074 0.000 2.016 70 Q HA -0.034 4.307 4.340 0.002 0.000 0.200 70 Q C 2.301 178.328 176.000 0.045 0.000 0.978 70 Q CA 1.256 57.088 55.803 0.048 0.000 0.833 70 Q CB -0.176 28.590 28.738 0.047 0.000 0.895 70 Q HN 0.214 nan 8.270 nan 0.000 0.427 71 A N 1.412 124.264 122.820 0.053 0.000 1.927 71 A HA -0.248 4.073 4.320 0.002 0.000 0.220 71 A C 2.304 179.916 177.584 0.047 0.000 1.185 71 A CA 1.954 54.020 52.037 0.048 0.000 0.639 71 A CB -0.860 18.171 19.000 0.051 0.000 0.820 71 A HN 0.430 nan 8.150 nan 0.000 0.451 72 A N -0.364 122.485 122.820 0.049 0.000 1.873 72 A HA 0.184 4.505 4.320 0.002 0.000 0.215 72 A C 2.546 180.157 177.584 0.046 0.000 1.186 72 A CA 2.138 54.204 52.037 0.047 0.000 0.616 72 A CB -1.108 17.921 19.000 0.047 0.000 0.823 72 A HN 1.145 nan 8.150 nan 0.000 0.442 73 A N -0.314 122.532 122.820 0.043 0.000 1.908 73 A HA -0.076 4.245 4.320 0.002 0.000 0.218 73 A C 2.197 179.807 177.584 0.043 0.000 1.181 73 A CA 1.576 53.637 52.037 0.041 0.000 0.627 73 A CB -0.605 18.413 19.000 0.030 0.000 0.818 73 A HN 0.475 nan 8.150 nan 0.000 0.445 74 L N -1.040 120.205 121.223 0.036 0.000 2.056 74 L HA -0.159 4.182 4.340 0.002 0.000 0.207 74 L C 3.083 179.979 176.870 0.044 0.000 1.078 74 L CA 0.987 55.846 54.840 0.033 0.000 0.749 74 L CB -0.510 41.564 42.059 0.026 0.000 0.901 74 L HN 0.452 nan 8.230 nan 0.000 0.433 75 A N -0.296 122.553 122.820 0.047 0.000 1.972 75 A HA -0.215 4.106 4.320 0.002 0.000 0.219 75 A C 1.812 179.432 177.584 0.059 0.000 1.169 75 A CA 1.880 53.948 52.037 0.052 0.000 0.635 75 A CB -0.405 18.627 19.000 0.053 0.000 0.810 75 A HN 0.338 nan 8.150 nan 0.000 0.446 76 D N -0.506 119.931 120.400 0.062 0.000 2.123 76 D HA -0.071 4.570 4.640 0.002 0.000 0.200 76 D C 2.219 178.576 176.300 0.097 0.000 0.976 76 D CA 0.926 54.968 54.000 0.070 0.000 0.831 76 D CB -0.319 40.520 40.800 0.065 0.000 0.974 76 D HN 0.387 nan 8.370 nan 0.000 0.469 77 R N 0.645 121.212 120.500 0.111 0.000 2.091 77 R HA -0.081 4.260 4.340 0.002 0.000 0.238 77 R C 2.238 178.618 176.300 0.133 0.000 1.136 77 R CA 1.290 57.486 56.100 0.160 0.000 0.959 77 R CB -0.351 30.000 30.300 0.085 0.000 0.856 77 R HN 0.115 nan 8.270 nan 0.000 0.437 78 A N 0.952 123.822 122.820 0.083 0.000 1.908 78 A HA -0.261 4.060 4.320 0.002 0.000 0.218 78 A C 2.103 179.727 177.584 0.067 0.000 1.181 78 A CA 1.456 53.533 52.037 0.066 0.000 0.627 78 A CB -0.548 18.481 19.000 0.048 0.000 0.818 78 A HN 0.380 nan 8.150 nan 0.000 0.445 79 Q N -1.080 118.760 119.800 0.066 0.000 2.124 79 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 79 Q C 1.990 178.022 176.000 0.053 0.000 0.977 79 Q CA 1.935 57.771 55.803 0.054 0.000 0.850 79 Q CB -0.186 28.584 28.738 0.053 0.000 0.901 79 Q HN 0.643 nan 8.270 nan 0.000 0.429 80 T N -0.500 114.097 114.554 0.071 0.000 2.904 80 T HA -0.107 4.244 4.350 0.002 0.000 0.267 80 T C 1.679 176.429 174.700 0.084 0.000 1.059 80 T CA 0.974 63.104 62.100 0.050 0.000 1.137 80 T CB -0.184 68.696 68.868 0.020 0.000 0.879 80 T HN 0.364 nan 8.240 nan 0.000 0.467 81 c N 1.213 119.888 118.600 0.125 0.000 2.511 81 c HA 0.371 4.942 4.570 0.002 0.000 0.277 81 c C 2.142 176.281 174.090 0.081 0.000 1.451 81 c CA -0.119 56.283 56.329 0.122 0.000 1.735 81 c CB -1.633 40.947 42.510 0.118 0.000 1.704 81 c HN 0.821 nan 8.230 nan 0.000 0.571 82 G N 0.527 109.361 108.800 0.058 0.000 2.198 82 G HA2 -0.247 3.715 3.960 0.002 0.000 0.260 82 G HA3 -0.247 3.715 3.960 0.002 0.000 0.260 82 G C 0.434 175.349 174.900 0.025 0.000 1.025 82 G CA 0.263 45.384 45.100 0.035 0.000 0.769 82 G HN 0.397 nan 8.290 nan 0.000 0.507 83 L N -0.597 120.645 121.223 0.031 0.000 2.240 83 L HA 0.331 4.672 4.340 0.002 0.000 0.211 83 L C 1.551 178.419 176.870 -0.003 0.000 1.106 83 L CA 1.696 56.547 54.840 0.019 0.000 0.793 83 L CB -0.108 41.969 42.059 0.030 0.000 0.927 83 L HN 0.743 nan 8.230 nan 0.000 0.446 84 V N -4.656 115.255 119.914 -0.004 0.000 3.049 84 V HA 0.465 4.586 4.120 0.002 0.000 0.309 84 V C -0.318 175.755 176.094 -0.034 0.000 1.148 84 V CA -1.562 60.720 62.300 -0.030 0.000 0.990 84 V CB 1.842 33.666 31.823 0.002 0.000 1.039 84 V HN -0.053 nan 8.190 nan 0.000 0.430 85 K N 1.734 122.071 120.400 -0.104 0.000 2.154 85 K HA 0.727 5.048 4.320 0.002 0.000 0.264 85 K C 0.383 177.043 176.600 0.100 0.000 1.008 85 K CA 0.122 56.368 56.287 -0.067 0.000 0.937 85 K CB 1.372 33.712 32.500 -0.266 0.000 1.002 85 K HN 1.104 nan 8.250 nan 0.000 0.469 86 A N 2.461 125.354 122.820 0.122 0.000 2.483 86 A HA 0.009 4.330 4.320 0.002 0.000 0.238 86 A C -0.194 177.529 177.584 0.233 0.000 1.070 86 A CA -0.262 51.861 52.037 0.142 0.000 0.770 86 A CB 0.077 19.130 19.000 0.089 0.000 1.008 86 A HN 0.675 nan 8.150 nan 0.000 0.497 87 D N 0.888 121.373 120.400 0.142 0.000 2.378 87 D HA 0.257 4.898 4.640 0.002 0.000 0.238 87 D C 0.577 176.878 176.300 0.002 0.000 1.180 87 D CA 0.736 54.766 54.000 0.050 0.000 0.895 87 D CB 0.592 41.401 40.800 0.015 0.000 1.192 87 D HN 0.497 nan 8.370 nan 0.000 0.438 88 T N 0.000 114.496 114.554 -0.097 0.000 3.816 88 T HA 0.000 4.351 4.350 0.002 0.000 0.228 88 T CA 0.000 62.055 62.100 -0.075 0.000 1.349 88 T CB 0.000 68.786 68.868 -0.137 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658