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 1oqc_1_C DATA FIRST_RESID 13 DATA SEQUENCE EDCPQDREEL GRNTWAFLHT LAAYYPDMPT PEQQQDMAQF IHIFSKFYPC DATA SEQUENCE EECAEDIRKR IDRSQPDTST RVSFSQWLcR LHNEVNRKLG KPDFDcSRVD DATA SEQUENCE ERWRDGWKDG SC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.610 176.600 0.017 0.000 1.382 13 E CA 0.000 56.414 56.400 0.024 0.000 0.976 13 E CB 0.000 nan 29.700 nan 0.000 0.812 14 D N -1.479 118.929 120.400 0.013 0.000 2.430 14 D HA 0.265 4.904 4.640 -0.003 0.000 0.289 14 D C -0.266 176.037 176.300 0.004 0.000 1.215 14 D CA 0.815 54.820 54.000 0.008 0.000 0.838 14 D CB 0.958 41.763 40.800 0.008 0.000 1.290 14 D HN 0.685 nan 8.370 nan 0.000 0.521 15 C N 0.997 120.301 119.300 0.006 0.000 2.630 15 C HA 0.716 5.174 4.460 -0.003 0.000 0.346 15 C C -2.029 172.961 174.990 -0.001 0.000 1.245 15 C CA -1.259 57.760 59.018 0.002 0.000 1.804 15 C CB 1.090 28.832 27.740 0.004 0.000 2.279 15 C HN 0.226 nan 8.230 nan 0.000 0.498 16 P HA 0.097 nan 4.420 nan 0.000 0.266 16 P C -0.616 176.680 177.300 -0.008 0.000 1.195 16 P CA 0.207 63.300 63.100 -0.013 0.000 0.768 16 P CB 0.345 32.033 31.700 -0.019 0.000 0.838 17 Q N 2.219 122.013 119.800 -0.011 0.000 2.364 17 Q HA 0.084 4.423 4.340 -0.003 0.000 0.267 17 Q C 0.122 176.119 176.000 -0.005 0.000 0.999 17 Q CA 0.264 56.067 55.803 -0.001 0.000 0.886 17 Q CB 0.497 29.233 28.738 -0.003 0.000 1.243 17 Q HN 0.544 nan 8.270 nan 0.000 0.415 18 D N -0.016 120.391 120.400 0.012 0.000 2.506 18 D HA 0.102 4.741 4.640 -0.003 0.000 0.272 18 D C 0.908 177.218 176.300 0.016 0.000 1.214 18 D CA -0.632 53.374 54.000 0.011 0.000 1.067 18 D CB 0.743 41.557 40.800 0.023 0.000 1.117 18 D HN 0.447 nan 8.370 nan 0.000 0.578 19 R N -0.451 120.061 120.500 0.020 0.000 2.096 19 R HA -0.226 4.112 4.340 -0.003 0.000 0.240 19 R C 1.457 177.805 176.300 0.081 0.000 1.139 19 R CA 1.713 57.835 56.100 0.035 0.000 0.952 19 R CB -0.148 30.178 30.300 0.042 0.000 0.854 19 R HN 0.468 nan 8.270 nan 0.000 0.436 20 E N 0.490 120.744 120.200 0.089 0.000 2.077 20 E HA -0.162 4.187 4.350 -0.003 0.000 0.193 20 E C 1.891 178.571 176.600 0.133 0.000 0.989 20 E CA 1.710 58.184 56.400 0.123 0.000 0.800 20 E CB -0.060 29.705 29.700 0.108 0.000 0.746 20 E HN 0.517 nan 8.360 nan 0.000 0.452 21 E N 0.113 120.373 120.200 0.100 0.000 2.047 21 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 21 E C 2.050 178.714 176.600 0.107 0.000 0.987 21 E CA 0.812 57.272 56.400 0.100 0.000 0.799 21 E CB -0.177 29.564 29.700 0.069 0.000 0.752 21 E HN 0.105 nan 8.360 nan 0.000 0.449 22 L N 1.067 122.339 121.223 0.081 0.000 2.042 22 L HA -0.081 4.257 4.340 -0.003 0.000 0.210 22 L C 2.150 179.106 176.870 0.143 0.000 1.076 22 L CA 2.257 57.144 54.840 0.079 0.000 0.749 22 L CB -0.890 41.170 42.059 0.001 0.000 0.893 22 L HN 0.102 nan 8.230 nan 0.000 0.432 23 G N -0.914 107.983 108.800 0.161 0.000 2.480 23 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.216 23 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.216 23 G C 1.803 176.820 174.900 0.196 0.000 1.200 23 G CA 0.808 45.987 45.100 0.131 0.000 0.782 23 G HN 0.367 nan 8.290 nan 0.000 0.554 24 R N 0.288 120.966 120.500 0.296 0.000 2.103 24 R HA -0.093 4.245 4.340 -0.003 0.000 0.242 24 R C 2.530 179.022 176.300 0.319 0.000 1.142 24 R CA 1.754 58.073 56.100 0.366 0.000 0.960 24 R CB -0.404 30.065 30.300 0.281 0.000 0.858 24 R HN 0.504 nan 8.270 nan 0.000 0.439 25 N N -1.319 117.513 118.700 0.221 0.000 2.188 25 N HA -0.099 4.640 4.740 -0.003 0.000 0.184 25 N C 1.392 177.012 175.510 0.184 0.000 1.018 25 N CA 1.443 54.610 53.050 0.195 0.000 0.858 25 N CB 0.038 38.610 38.487 0.141 0.000 0.989 25 N HN 0.154 nan 8.380 nan 0.000 0.426 26 T N -0.261 114.369 114.554 0.127 0.000 2.812 26 T HA -0.086 4.263 4.350 -0.003 0.000 0.264 26 T C 1.278 175.951 174.700 -0.044 0.000 1.042 26 T CA 0.854 63.005 62.100 0.085 0.000 1.140 26 T CB -0.324 68.582 68.868 0.064 0.000 0.870 26 T HN 0.387 nan 8.240 nan 0.000 0.445 27 W N 1.496 122.748 121.300 -0.079 0.000 2.363 27 W HA 0.008 4.667 4.660 -0.002 0.000 0.296 27 W C 2.848 179.148 176.519 -0.365 0.000 1.212 27 W CA 0.385 57.557 57.345 -0.289 0.000 1.260 27 W CB -0.312 29.062 29.460 -0.143 0.000 1.131 27 W HN 0.205 nan 8.180 nan 0.000 0.530 28 A N 0.248 123.128 122.820 0.101 0.000 1.883 28 A HA -0.263 4.056 4.320 -0.003 0.000 0.217 28 A C 1.733 179.234 177.584 -0.137 0.000 1.186 28 A CA 1.698 53.690 52.037 -0.075 0.000 0.624 28 A CB -1.337 17.861 19.000 0.330 0.000 0.822 28 A HN 0.376 nan 8.150 nan 0.000 0.444 29 F N 0.738 120.634 119.950 -0.091 0.000 2.069 29 F HA -0.155 4.370 4.527 -0.003 0.000 0.298 29 F C 1.885 177.587 175.800 -0.162 0.000 1.113 29 F CA 1.801 59.754 58.000 -0.078 0.000 1.214 29 F CB -0.566 38.419 39.000 -0.026 0.000 0.978 29 F HN 0.142 nan 8.300 nan 0.000 0.474 30 L N -0.422 120.422 121.223 -0.632 0.000 2.017 30 L HA -0.261 4.078 4.340 -0.003 0.000 0.208 30 L C 2.755 179.205 176.870 -0.699 0.000 1.073 30 L CA 1.473 55.842 54.840 -0.785 0.000 0.745 30 L CB -1.109 40.560 42.059 -0.650 0.000 0.894 30 L HN 0.229 nan 8.230 nan 0.000 0.432 31 H N -0.789 117.881 119.070 -0.668 0.000 2.423 31 H HA -0.089 4.466 4.556 -0.002 0.000 0.297 31 H C 2.339 177.322 175.328 -0.576 0.000 1.075 31 H CA 1.784 57.324 56.048 -0.847 0.000 1.342 31 H CB -0.273 28.399 29.762 -1.816 0.000 1.395 31 H HN 0.317 nan 8.280 nan 0.000 0.530 32 T N 1.529 115.879 114.554 -0.341 0.000 2.857 32 T HA -0.083 4.265 4.350 -0.003 0.000 0.266 32 T C 2.235 176.958 174.700 0.038 0.000 1.048 32 T CA 0.653 62.761 62.100 0.014 0.000 1.139 32 T CB -0.350 68.579 68.868 0.100 0.000 0.874 32 T HN 0.095 nan 8.240 nan 0.000 0.455 33 L N 1.635 122.721 121.223 -0.227 0.000 2.012 33 L HA -0.044 4.294 4.340 -0.003 0.000 0.210 33 L C 2.592 179.477 176.870 0.024 0.000 1.073 33 L CA 2.064 56.781 54.840 -0.204 0.000 0.748 33 L CB -0.869 40.843 42.059 -0.579 0.000 0.891 33 L HN 0.225 nan 8.230 nan 0.000 0.431 34 A N -0.627 122.169 122.820 -0.040 0.000 1.930 34 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 34 A C 2.442 180.104 177.584 0.130 0.000 1.175 34 A CA 1.574 53.654 52.037 0.071 0.000 0.627 34 A CB -1.172 17.623 19.000 -0.342 0.000 0.815 34 A HN 0.591 nan 8.150 nan 0.000 0.443 35 A N -1.745 121.105 122.820 0.051 0.000 1.978 35 A HA -0.088 4.230 4.320 -0.003 0.000 0.220 35 A C 1.756 179.230 177.584 -0.184 0.000 1.170 35 A CA 1.530 53.544 52.037 -0.038 0.000 0.636 35 A CB -0.620 18.363 19.000 -0.027 0.000 0.810 35 A HN 0.620 nan 8.150 nan 0.000 0.448 36 Y N -3.013 117.347 120.300 0.100 0.000 2.507 36 Y HA 0.249 4.798 4.550 -0.003 0.000 0.254 36 Y C 0.498 176.470 175.900 0.120 0.000 1.171 36 Y CA -1.021 57.132 58.100 0.088 0.000 1.238 36 Y CB -0.248 38.246 38.460 0.057 0.000 1.148 36 Y HN 0.366 nan 8.280 nan 0.000 0.525 37 Y N 3.233 123.606 120.300 0.121 0.000 2.578 37 Y HA 0.207 4.755 4.550 -0.003 0.000 0.339 37 Y C -2.356 173.575 175.900 0.051 0.000 1.231 37 Y CA -3.407 54.741 58.100 0.081 0.000 1.461 37 Y CB 0.453 38.998 38.460 0.143 0.000 1.323 37 Y HN -0.061 nan 8.280 nan 0.000 0.590 38 P HA -0.026 nan 4.420 nan 0.000 0.268 38 P C 0.006 177.133 177.300 -0.288 0.000 1.205 38 P CA 0.309 63.199 63.100 -0.350 0.000 0.771 38 P CB 0.706 32.161 31.700 -0.407 0.000 0.858 39 D N 1.522 121.846 120.400 -0.127 0.000 2.183 39 D HA -0.066 4.573 4.640 -0.003 0.000 0.203 39 D C 0.771 177.023 176.300 -0.080 0.000 0.969 39 D CA 1.533 55.497 54.000 -0.060 0.000 0.842 39 D CB 0.218 40.999 40.800 -0.032 0.000 0.957 39 D HN 0.352 nan 8.370 nan 0.000 0.484 40 M N 1.796 121.326 119.600 -0.116 0.000 3.106 40 M HA 0.214 4.693 4.480 -0.003 0.000 0.213 40 M C -2.606 173.602 176.300 -0.152 0.000 1.117 40 M CA -1.620 53.620 55.300 -0.101 0.000 0.900 40 M CB 1.483 34.042 32.600 -0.067 0.000 1.339 40 M HN -0.299 nan 8.290 nan 0.000 0.542 41 P HA 0.150 nan 4.420 nan 0.000 0.272 41 P C -0.300 176.920 177.300 -0.134 0.000 1.223 41 P CA 0.102 63.037 63.100 -0.275 0.000 0.784 41 P CB 0.592 32.005 31.700 -0.479 0.000 0.923 42 T N -0.633 113.858 114.554 -0.106 0.000 2.828 42 T HA 0.195 4.544 4.350 -0.003 0.000 0.290 42 T C -1.791 172.884 174.700 -0.042 0.000 1.019 42 T CA -1.487 60.576 62.100 -0.061 0.000 1.031 42 T CB -0.118 68.720 68.868 -0.049 0.000 1.001 42 T HN 0.165 nan 8.240 nan 0.000 0.531 43 P HA -0.096 nan 4.420 nan 0.000 0.216 43 P C 1.455 178.745 177.300 -0.017 0.000 1.150 43 P CA 1.159 64.246 63.100 -0.021 0.000 0.837 43 P CB 0.078 31.767 31.700 -0.018 0.000 0.786 44 E N -0.228 119.961 120.200 -0.017 0.000 2.106 44 E HA -0.224 4.125 4.350 -0.003 0.000 0.192 44 E C 1.975 178.572 176.600 -0.006 0.000 0.984 44 E CA 1.020 57.413 56.400 -0.012 0.000 0.806 44 E CB -0.314 29.380 29.700 -0.011 0.000 0.750 44 E HN 0.255 nan 8.360 nan 0.000 0.458 45 Q N -0.040 119.754 119.800 -0.010 0.000 2.119 45 Q HA -0.183 4.156 4.340 -0.003 0.000 0.201 45 Q C 2.267 178.304 176.000 0.061 0.000 0.972 45 Q CA 1.492 57.303 55.803 0.014 0.000 0.847 45 Q CB 0.013 28.728 28.738 -0.038 0.000 0.903 45 Q HN 0.422 nan 8.270 nan 0.000 0.433 46 Q N 0.259 120.082 119.800 0.039 0.000 2.119 46 Q HA -0.183 4.156 4.340 -0.003 0.000 0.201 46 Q C 2.049 178.025 176.000 -0.041 0.000 0.972 46 Q CA 1.143 56.965 55.803 0.033 0.000 0.847 46 Q CB 0.050 28.796 28.738 0.012 0.000 0.903 46 Q HN 0.441 nan 8.270 nan 0.000 0.433 47 Q N 0.411 120.194 119.800 -0.028 0.000 2.046 47 Q HA -0.160 4.178 4.340 -0.003 0.000 0.200 47 Q C 1.545 177.529 176.000 -0.027 0.000 0.975 47 Q CA 1.106 56.888 55.803 -0.035 0.000 0.836 47 Q CB 0.031 28.756 28.738 -0.021 0.000 0.896 47 Q HN 0.345 nan 8.270 nan 0.000 0.428 48 D N 0.548 120.943 120.400 -0.008 0.000 2.117 48 D HA -0.159 4.480 4.640 -0.003 0.000 0.197 48 D C 1.768 178.074 176.300 0.010 0.000 0.987 48 D CA 1.131 55.142 54.000 0.019 0.000 0.829 48 D CB -0.082 40.730 40.800 0.021 0.000 0.961 48 D HN 0.107 nan 8.370 nan 0.000 0.460 49 M N 0.830 120.374 119.600 -0.094 0.000 2.175 49 M HA -0.013 4.465 4.480 -0.003 0.000 0.264 49 M C 1.858 178.040 176.300 -0.198 0.000 1.063 49 M CA 1.145 56.294 55.300 -0.251 0.000 1.119 49 M CB -0.425 31.747 32.600 -0.714 0.000 1.377 49 M HN -0.024 nan 8.290 nan 0.000 0.415 50 A N -0.703 121.998 122.820 -0.199 0.000 1.902 50 A HA -0.224 4.095 4.320 -0.003 0.000 0.217 50 A C 2.091 179.667 177.584 -0.013 0.000 1.181 50 A CA 1.989 53.930 52.037 -0.160 0.000 0.623 50 A CB -0.915 17.991 19.000 -0.157 0.000 0.818 50 A HN 0.609 nan 8.150 nan 0.000 0.443 51 Q N -1.213 118.607 119.800 0.034 0.000 2.119 51 Q HA -0.132 4.206 4.340 -0.003 0.000 0.201 51 Q C 1.671 177.788 176.000 0.196 0.000 0.972 51 Q CA 1.907 57.776 55.803 0.109 0.000 0.847 51 Q CB -0.583 28.208 28.738 0.089 0.000 0.903 51 Q HN 0.593 nan 8.270 nan 0.000 0.433 52 F N 0.037 120.016 119.950 0.048 0.000 2.095 52 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 52 F C 1.630 177.522 175.800 0.154 0.000 1.104 52 F CA 1.301 59.357 58.000 0.093 0.000 1.232 52 F CB -0.210 38.812 39.000 0.037 0.000 0.987 52 F HN 0.124 nan 8.300 nan 0.000 0.475 53 I N 0.224 120.911 120.570 0.194 0.000 2.286 53 I HA -0.322 3.847 4.170 -0.003 0.000 0.248 53 I C 2.607 178.829 176.117 0.174 0.000 1.115 53 I CA 1.824 63.224 61.300 0.168 0.000 1.392 53 I CB -1.706 36.390 38.000 0.160 0.000 1.065 53 I HN 0.387 nan 8.210 nan 0.000 0.418 54 H N 1.327 120.429 119.070 0.053 0.000 2.321 54 H HA -0.124 4.431 4.556 -0.003 0.000 0.300 54 H C 2.365 177.694 175.328 0.001 0.000 1.087 54 H CA 1.809 57.875 56.048 0.030 0.000 1.319 54 H CB 0.106 29.870 29.762 0.005 0.000 1.379 54 H HN 0.238 nan 8.280 nan 0.000 0.501 55 I N 0.254 120.784 120.570 -0.066 0.000 2.315 55 I HA -0.254 3.915 4.170 -0.003 0.000 0.248 55 I C 2.546 178.601 176.117 -0.103 0.000 1.117 55 I CA 0.989 62.224 61.300 -0.108 0.000 1.404 55 I CB -0.502 37.543 38.000 0.075 0.000 1.071 55 I HN 0.168 nan 8.210 nan 0.000 0.419 56 F N 2.370 122.162 119.950 -0.263 0.000 2.095 56 F HA -0.316 4.209 4.527 -0.003 0.000 0.298 56 F C 2.788 178.510 175.800 -0.129 0.000 1.104 56 F CA 1.891 59.755 58.000 -0.226 0.000 1.232 56 F CB -0.515 38.290 39.000 -0.325 0.000 0.987 56 F HN 0.126 nan 8.300 nan 0.000 0.475 57 S N -0.490 115.085 115.700 -0.210 0.000 2.469 57 S HA -0.177 4.292 4.470 -0.003 0.000 0.238 57 S C 1.776 176.156 174.600 -0.367 0.000 0.998 57 S CA 1.169 59.198 58.200 -0.284 0.000 0.957 57 S CB -0.659 62.490 63.200 -0.083 0.000 0.764 57 S HN 0.586 nan 8.310 nan 0.000 0.514 58 K N -0.496 119.624 120.400 -0.467 0.000 2.356 58 K HA 0.264 4.583 4.320 -0.003 0.000 0.195 58 K C 0.442 176.610 176.600 -0.720 0.000 1.037 58 K CA 0.525 56.440 56.287 -0.621 0.000 1.014 58 K CB 0.031 32.035 32.500 -0.826 0.000 0.815 58 K HN 0.507 nan 8.250 nan 0.000 0.507 59 F N -0.982 118.804 119.950 -0.272 0.000 2.746 59 F HA 0.126 4.651 4.527 -0.003 0.000 0.320 59 F C 0.298 175.927 175.800 -0.285 0.000 1.097 59 F CA -1.046 56.812 58.000 -0.236 0.000 1.195 59 F CB 0.400 39.288 39.000 -0.185 0.000 1.056 59 F HN -0.096 nan 8.300 nan 0.000 0.562 60 Y N 4.495 124.528 120.300 -0.445 0.000 2.802 60 Y HA -0.001 4.547 4.550 -0.003 0.000 0.333 60 Y C -1.548 174.201 175.900 -0.251 0.000 1.244 60 Y CA -2.677 55.116 58.100 -0.512 0.000 1.558 60 Y CB 0.340 38.322 38.460 -0.797 0.000 1.233 60 Y HN -0.049 nan 8.280 nan 0.000 0.547 61 P HA -0.305 nan 4.420 nan 0.000 0.216 61 P C 0.381 177.407 177.300 -0.456 0.000 1.167 61 P CA 1.950 64.747 63.100 -0.504 0.000 0.933 61 P CB -0.210 31.192 31.700 -0.498 0.000 0.793 62 C N 1.501 120.419 119.300 -0.637 0.000 2.638 62 C HA 0.005 4.464 4.460 -0.003 0.000 0.400 62 C C 2.211 177.103 174.990 -0.162 0.000 1.421 62 C CA -0.309 58.528 59.018 -0.301 0.000 1.492 62 C CB -2.076 25.549 27.740 -0.191 0.000 2.372 62 C HN 0.341 nan 8.230 nan 0.000 0.618 63 E N 2.512 122.643 120.200 -0.115 0.000 2.033 63 E HA -0.278 4.070 4.350 -0.003 0.000 0.199 63 E C 2.023 178.601 176.600 -0.037 0.000 1.011 63 E CA 2.200 58.555 56.400 -0.074 0.000 0.815 63 E CB -0.177 29.487 29.700 -0.061 0.000 0.755 63 E HN 0.957 nan 8.360 nan 0.000 0.451 64 E N -0.433 119.756 120.200 -0.018 0.000 2.085 64 E HA -0.210 4.139 4.350 -0.003 0.000 0.194 64 E C 2.167 178.783 176.600 0.027 0.000 0.994 64 E CA 1.476 57.879 56.400 0.004 0.000 0.801 64 E CB -0.056 29.652 29.700 0.013 0.000 0.743 64 E HN 0.435 nan 8.360 nan 0.000 0.453 65 C N 0.461 119.795 119.300 0.056 0.000 2.432 65 C HA -0.066 4.393 4.460 -0.003 0.000 0.277 65 C C 2.865 177.903 174.990 0.081 0.000 1.249 65 C CA 0.803 59.887 59.018 0.109 0.000 1.725 65 C CB -1.194 26.696 27.740 0.251 0.000 2.028 65 C HN 0.578 nan 8.230 nan 0.000 0.477 66 A N 0.915 123.779 122.820 0.074 0.000 1.877 66 A HA -0.209 4.110 4.320 -0.003 0.000 0.216 66 A C 2.024 179.583 177.584 -0.042 0.000 1.186 66 A CA 1.809 53.838 52.037 -0.012 0.000 0.620 66 A CB -0.634 18.324 19.000 -0.069 0.000 0.822 66 A HN 0.715 nan 8.150 nan 0.000 0.443 67 E N -0.396 119.786 120.200 -0.030 0.000 2.085 67 E HA -0.229 4.120 4.350 -0.003 0.000 0.194 67 E C 1.781 178.379 176.600 -0.005 0.000 0.994 67 E CA 1.163 57.547 56.400 -0.026 0.000 0.801 67 E CB -0.201 29.488 29.700 -0.019 0.000 0.743 67 E HN 0.735 nan 8.360 nan 0.000 0.453 68 D N 0.925 121.332 120.400 0.012 0.000 2.084 68 D HA -0.160 4.478 4.640 -0.003 0.000 0.196 68 D C 2.088 178.408 176.300 0.034 0.000 0.985 68 D CA 0.785 54.802 54.000 0.029 0.000 0.826 68 D CB 0.022 40.849 40.800 0.044 0.000 0.978 68 D HN 0.068 nan 8.370 nan 0.000 0.456 69 I N 1.359 121.944 120.570 0.026 0.000 2.286 69 I HA -0.186 3.983 4.170 -0.003 0.000 0.248 69 I C 2.593 178.743 176.117 0.055 0.000 1.115 69 I CA 0.960 62.285 61.300 0.040 0.000 1.392 69 I CB -0.221 37.781 38.000 0.002 0.000 1.065 69 I HN -0.045 nan 8.210 nan 0.000 0.418 70 R N 0.175 120.685 120.500 0.017 0.000 2.091 70 R HA -0.187 4.152 4.340 -0.003 0.000 0.238 70 R C 2.229 178.561 176.300 0.053 0.000 1.136 70 R CA 1.618 57.730 56.100 0.020 0.000 0.959 70 R CB -0.337 29.943 30.300 -0.033 0.000 0.856 70 R HN 0.383 nan 8.270 nan 0.000 0.437 71 K N 0.148 120.573 120.400 0.042 0.000 2.097 71 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 71 K C 2.197 178.840 176.600 0.072 0.000 1.049 71 K CA 1.237 57.554 56.287 0.050 0.000 0.933 71 K CB -0.081 32.441 32.500 0.037 0.000 0.717 71 K HN 0.161 nan 8.250 nan 0.000 0.442 72 R N 0.632 121.180 120.500 0.079 0.000 2.073 72 R HA 0.003 4.341 4.340 -0.003 0.000 0.229 72 R C 2.344 178.737 176.300 0.153 0.000 1.120 72 R CA 1.121 57.276 56.100 0.093 0.000 0.967 72 R CB -0.316 30.027 30.300 0.071 0.000 0.862 72 R HN 0.176 nan 8.270 nan 0.000 0.436 73 I N 1.098 121.786 120.570 0.196 0.000 2.315 73 I HA -0.229 3.940 4.170 -0.003 0.000 0.248 73 I C 1.442 177.700 176.117 0.235 0.000 1.117 73 I CA 1.135 62.623 61.300 0.313 0.000 1.404 73 I CB -0.297 37.898 38.000 0.324 0.000 1.071 73 I HN 0.113 nan 8.210 nan 0.000 0.419 74 D N 0.534 121.029 120.400 0.158 0.000 2.178 74 D HA -0.168 4.471 4.640 -0.003 0.000 0.202 74 D C 2.185 178.551 176.300 0.110 0.000 0.974 74 D CA 0.895 54.967 54.000 0.120 0.000 0.841 74 D CB -0.173 40.680 40.800 0.088 0.000 0.953 74 D HN 0.312 nan 8.370 nan 0.000 0.478 75 R N 0.248 120.818 120.500 0.118 0.000 2.073 75 R HA -0.020 4.319 4.340 -0.003 0.000 0.229 75 R C 0.465 176.846 176.300 0.134 0.000 1.120 75 R CA 0.816 56.978 56.100 0.104 0.000 0.967 75 R CB 0.210 30.564 30.300 0.089 0.000 0.862 75 R HN -0.100 nan 8.270 nan 0.000 0.436 76 S N 1.395 117.217 115.700 0.204 0.000 2.539 76 S HA 0.184 4.653 4.470 -0.003 0.000 0.235 76 S C -1.062 173.794 174.600 0.427 0.000 1.326 76 S CA -0.864 57.510 58.200 0.289 0.000 1.183 76 S CB 0.901 64.287 63.200 0.310 0.000 1.073 76 S HN 0.186 nan 8.310 nan 0.000 0.480 77 Q N 4.304 124.227 119.800 0.204 0.000 2.349 77 Q HA 0.183 4.522 4.340 -0.003 0.000 0.287 77 Q C -2.216 173.607 176.000 -0.296 0.000 1.044 77 Q CA -1.220 54.602 55.803 0.031 0.000 0.918 77 Q CB 0.161 28.882 28.738 -0.028 0.000 1.242 77 Q HN 0.519 nan 8.270 nan 0.000 0.405 78 P HA -0.082 nan 4.420 nan 0.000 0.268 78 P C -0.470 176.366 177.300 -0.774 0.000 1.204 78 P CA 0.032 62.038 63.100 -1.824 0.000 0.768 78 P CB 0.576 31.301 31.700 -1.625 0.000 0.842 79 D N 2.952 123.037 120.400 -0.525 0.000 2.428 79 D HA 0.086 4.725 4.640 -0.003 0.000 0.221 79 D C 0.828 177.101 176.300 -0.044 0.000 1.123 79 D CA -0.228 53.688 54.000 -0.139 0.000 0.869 79 D CB 0.216 41.037 40.800 0.035 0.000 1.032 79 D HN 0.244 nan 8.370 nan 0.000 0.506 80 T N -0.338 114.127 114.554 -0.148 0.000 3.206 80 T HA 0.003 4.351 4.350 -0.003 0.000 0.253 80 T C 1.659 176.399 174.700 0.067 0.000 1.042 80 T CA 0.228 62.211 62.100 -0.196 0.000 0.931 80 T CB -0.183 68.421 68.868 -0.439 0.000 1.029 80 T HN 0.192 nan 8.240 nan 0.000 0.564 81 S N 1.569 117.313 115.700 0.073 0.000 2.383 81 S HA -0.036 4.433 4.470 -0.003 0.000 0.229 81 S C 1.159 175.832 174.600 0.122 0.000 1.030 81 S CA 0.991 59.239 58.200 0.080 0.000 1.002 81 S CB -0.874 62.359 63.200 0.055 0.000 0.829 81 S HN 0.920 nan 8.310 nan 0.000 0.467 82 T N -2.854 111.819 114.554 0.199 0.000 2.816 82 T HA 0.525 4.874 4.350 -0.003 0.000 0.299 82 T C 0.305 175.214 174.700 0.348 0.000 1.230 82 T CA -0.883 61.330 62.100 0.187 0.000 1.007 82 T CB 1.860 70.793 68.868 0.109 0.000 1.289 82 T HN 0.065 nan 8.240 nan 0.000 0.508 83 R N -0.055 120.607 120.500 0.271 0.000 2.083 83 R HA -0.059 4.280 4.340 -0.003 0.000 0.237 83 R C 1.982 178.441 176.300 0.266 0.000 1.137 83 R CA 1.901 58.215 56.100 0.356 0.000 0.951 83 R CB -0.755 29.642 30.300 0.163 0.000 0.851 83 R HN 0.579 nan 8.270 nan 0.000 0.434 84 V N 0.795 120.812 119.914 0.170 0.000 2.307 84 V HA -0.253 3.865 4.120 -0.003 0.000 0.245 84 V C 2.482 178.673 176.094 0.161 0.000 1.045 84 V CA 2.068 64.447 62.300 0.131 0.000 1.024 84 V CB -0.481 31.396 31.823 0.088 0.000 0.651 84 V HN 0.601 nan 8.190 nan 0.000 0.449 85 S N 0.083 115.896 115.700 0.188 0.000 2.368 85 S HA -0.240 4.229 4.470 -0.003 0.000 0.225 85 S C 2.011 176.788 174.600 0.296 0.000 1.030 85 S CA 1.746 60.069 58.200 0.206 0.000 0.999 85 S CB -0.714 62.592 63.200 0.176 0.000 0.844 85 S HN 0.488 nan 8.310 nan 0.000 0.459 86 F N 3.672 123.704 119.950 0.136 0.000 2.128 86 F HA 0.024 4.550 4.527 -0.002 0.000 0.295 86 F C 2.679 178.593 175.800 0.189 0.000 1.100 86 F CA 1.264 59.331 58.000 0.112 0.000 1.260 86 F CB -0.953 37.996 39.000 -0.084 0.000 1.009 86 F HN 0.391 nan 8.300 nan 0.000 0.476 87 S N -0.307 115.396 115.700 0.005 0.000 2.382 87 S HA -0.203 4.266 4.470 -0.003 0.000 0.228 87 S C 1.876 176.464 174.600 -0.021 0.000 1.027 87 S CA 0.969 59.108 58.200 -0.102 0.000 0.991 87 S CB -0.657 62.550 63.200 0.011 0.000 0.823 87 S HN 0.441 nan 8.310 nan 0.000 0.469 88 Q N 0.153 119.994 119.800 0.068 0.000 2.079 88 Q HA -0.038 4.300 4.340 -0.003 0.000 0.200 88 Q C 1.740 177.781 176.000 0.069 0.000 0.974 88 Q CA 1.363 57.210 55.803 0.074 0.000 0.840 88 Q CB -0.614 28.185 28.738 0.101 0.000 0.898 88 Q HN 0.867 nan 8.270 nan 0.000 0.430 89 W N 1.247 122.532 121.300 -0.024 0.000 2.335 89 W HA -0.232 4.427 4.660 -0.002 0.000 0.311 89 W C 1.893 178.379 176.519 -0.054 0.000 1.213 89 W CA 1.347 58.687 57.345 -0.007 0.000 1.274 89 W CB -0.415 29.076 29.460 0.050 0.000 1.148 89 W HN 0.187 nan 8.180 nan 0.000 0.498 90 L N 0.825 121.956 121.223 -0.153 0.000 2.093 90 L HA -0.163 4.176 4.340 -0.003 0.000 0.208 90 L C 2.559 179.290 176.870 -0.231 0.000 1.085 90 L CA 2.363 56.974 54.840 -0.382 0.000 0.755 90 L CB -1.598 40.242 42.059 -0.365 0.000 0.904 90 L HN 0.323 nan 8.230 nan 0.000 0.435 91 c N -0.059 118.487 118.600 -0.090 0.000 2.429 91 c HA -0.144 4.424 4.570 -0.003 0.000 0.277 91 c C 2.961 176.976 174.090 -0.125 0.000 1.262 91 c CA 0.897 57.196 56.329 -0.050 0.000 1.733 91 c CB -0.857 41.647 42.510 -0.011 0.000 2.010 91 c HN 0.555 nan 8.230 nan 0.000 0.483 92 R N -0.105 120.288 120.500 -0.178 0.000 2.096 92 R HA -0.109 4.229 4.340 -0.003 0.000 0.235 92 R C 2.075 178.225 176.300 -0.249 0.000 1.127 92 R CA 1.562 57.552 56.100 -0.184 0.000 0.968 92 R CB -0.650 29.546 30.300 -0.174 0.000 0.861 92 R HN 0.533 nan 8.270 nan 0.000 0.440 93 L N 0.143 121.105 121.223 -0.435 0.000 2.017 93 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 93 L C 2.229 179.008 176.870 -0.150 0.000 1.073 93 L CA 1.948 56.560 54.840 -0.381 0.000 0.745 93 L CB -0.722 40.932 42.059 -0.674 0.000 0.894 93 L HN 0.206 nan 8.230 nan 0.000 0.432 94 H N -1.096 117.755 119.070 -0.365 0.000 2.387 94 H HA -0.171 4.384 4.556 -0.002 0.000 0.299 94 H C 1.840 176.948 175.328 -0.367 0.000 1.099 94 H CA 1.323 56.985 56.048 -0.644 0.000 1.315 94 H CB 0.271 29.466 29.762 -0.946 0.000 1.380 94 H HN 0.407 nan 8.280 nan 0.000 0.513 95 N N 0.650 119.268 118.700 -0.136 0.000 2.223 95 N HA -0.132 4.606 4.740 -0.003 0.000 0.185 95 N C 1.619 177.102 175.510 -0.044 0.000 1.016 95 N CA 1.029 54.015 53.050 -0.107 0.000 0.863 95 N CB -0.129 38.309 38.487 -0.082 0.000 0.983 95 N HN 0.598 nan 8.380 nan 0.000 0.429 96 E N 0.059 120.238 120.200 -0.035 0.000 2.077 96 E HA -0.092 4.257 4.350 -0.003 0.000 0.193 96 E C 1.852 178.475 176.600 0.038 0.000 0.989 96 E CA 0.862 57.260 56.400 -0.003 0.000 0.800 96 E CB 0.110 29.805 29.700 -0.009 0.000 0.746 96 E HN 0.097 nan 8.360 nan 0.000 0.452 97 V N 1.687 121.647 119.914 0.077 0.000 2.427 97 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 97 V C 1.761 177.926 176.094 0.117 0.000 1.051 97 V CA 1.701 64.084 62.300 0.138 0.000 1.048 97 V CB -0.662 31.324 31.823 0.272 0.000 0.666 97 V HN 0.279 nan 8.190 nan 0.000 0.456 98 N N 0.046 118.795 118.700 0.080 0.000 2.069 98 N HA -0.192 4.547 4.740 -0.003 0.000 0.191 98 N C 2.058 177.590 175.510 0.036 0.000 1.031 98 N CA 1.335 54.410 53.050 0.043 0.000 0.852 98 N CB -0.185 38.278 38.487 -0.040 0.000 1.018 98 N HN 0.419 nan 8.380 nan 0.000 0.423 99 R N 1.110 121.624 120.500 0.022 0.000 2.120 99 R HA -0.088 4.251 4.340 -0.003 0.000 0.234 99 R C 2.109 178.428 176.300 0.031 0.000 1.123 99 R CA 0.861 56.973 56.100 0.019 0.000 0.975 99 R CB -0.109 30.197 30.300 0.010 0.000 0.866 99 R HN 0.249 nan 8.270 nan 0.000 0.446 100 K N 1.030 121.457 120.400 0.045 0.000 2.148 100 K HA -0.073 4.246 4.320 -0.003 0.000 0.204 100 K C 1.392 178.024 176.600 0.054 0.000 1.050 100 K CA 0.988 57.305 56.287 0.050 0.000 0.942 100 K CB 0.150 32.687 32.500 0.062 0.000 0.724 100 K HN 0.153 nan 8.250 nan 0.000 0.446 101 L N -0.043 121.218 121.223 0.065 0.000 2.653 101 L HA 0.227 4.566 4.340 -0.003 0.000 0.231 101 L C 0.802 177.703 176.870 0.052 0.000 1.153 101 L CA 0.218 55.099 54.840 0.067 0.000 0.933 101 L CB 0.445 42.561 42.059 0.094 0.000 1.175 101 L HN 0.420 nan 8.230 nan 0.000 0.473 102 G N 0.812 109.636 108.800 0.039 0.000 2.179 102 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.257 102 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.257 102 G C 0.247 175.163 174.900 0.027 0.000 1.010 102 G CA 0.279 45.396 45.100 0.029 0.000 0.736 102 G HN 0.413 nan 8.290 nan 0.000 0.513 103 K N 0.244 120.663 120.400 0.031 0.000 2.087 103 K HA 0.512 4.830 4.320 -0.003 0.000 0.255 103 K C -2.270 174.334 176.600 0.007 0.000 0.988 103 K CA -1.965 54.337 56.287 0.025 0.000 0.915 103 K CB 0.925 33.448 32.500 0.038 0.000 1.043 103 K HN 0.001 nan 8.250 nan 0.000 0.457 104 P HA 0.010 nan 4.420 nan 0.000 0.272 104 P C -1.033 176.258 177.300 -0.016 0.000 1.223 104 P CA -0.108 62.986 63.100 -0.011 0.000 0.784 104 P CB 0.445 32.137 31.700 -0.013 0.000 0.923 105 D N 1.118 121.504 120.400 -0.022 0.000 2.350 105 D HA 0.129 4.768 4.640 -0.003 0.000 0.249 105 D C -0.367 175.932 176.300 -0.001 0.000 1.119 105 D CA 0.132 54.119 54.000 -0.021 0.000 0.886 105 D CB 0.298 41.080 40.800 -0.030 0.000 1.195 105 D HN 0.212 nan 8.370 nan 0.000 0.437 106 F N 1.963 121.821 119.950 -0.153 0.000 2.396 106 F HA 0.077 4.603 4.527 -0.002 0.000 0.343 106 F C 0.656 176.398 175.800 -0.096 0.000 1.104 106 F CA -0.799 57.117 58.000 -0.139 0.000 1.161 106 F CB 0.907 39.776 39.000 -0.219 0.000 1.146 106 F HN 0.083 nan 8.300 nan 0.000 0.522 107 D N 5.497 125.481 120.400 -0.694 0.000 2.367 107 D HA 0.026 4.664 4.640 -0.003 0.000 0.255 107 D C 0.844 176.961 176.300 -0.305 0.000 1.300 107 D CA 0.026 53.771 54.000 -0.426 0.000 0.959 107 D CB 0.290 40.846 40.800 -0.408 0.000 1.064 107 D HN 0.687 nan 8.370 nan 0.000 0.509 108 c N 2.144 120.746 118.600 0.003 0.000 2.409 108 c HA -0.140 4.429 4.570 -0.003 0.000 0.288 108 c C 2.608 176.741 174.090 0.072 0.000 1.395 108 c CA 1.106 57.515 56.329 0.133 0.000 1.792 108 c CB -1.417 41.144 42.510 0.086 0.000 1.847 108 c HN 0.746 nan 8.230 nan 0.000 0.534 109 S N 0.720 116.419 115.700 -0.003 0.000 2.515 109 S HA -0.045 4.424 4.470 -0.003 0.000 0.231 109 S C 1.378 175.980 174.600 0.004 0.000 0.987 109 S CA 0.689 58.889 58.200 0.000 0.000 0.936 109 S CB -0.405 62.783 63.200 -0.020 0.000 0.766 109 S HN 0.747 nan 8.310 nan 0.000 0.528 110 R N 0.979 121.476 120.500 -0.005 0.000 2.546 110 R HA 0.257 4.596 4.340 -0.003 0.000 0.320 110 R C 1.676 178.027 176.300 0.086 0.000 1.021 110 R CA 0.506 56.609 56.100 0.005 0.000 1.088 110 R CB 0.169 30.471 30.300 0.002 0.000 1.278 110 R HN 0.456 nan 8.270 nan 0.000 0.557 111 V N -1.693 118.345 119.914 0.206 0.000 2.469 111 V HA -0.230 3.888 4.120 -0.003 0.000 0.251 111 V C 1.416 177.557 176.094 0.079 0.000 1.064 111 V CA 1.772 64.212 62.300 0.234 0.000 1.066 111 V CB -0.232 31.694 31.823 0.172 0.000 0.667 111 V HN 0.074 nan 8.190 nan 0.000 0.461 112 D N 0.353 120.753 120.400 -0.000 0.000 2.144 112 D HA -0.094 4.544 4.640 -0.003 0.000 0.200 112 D C 2.302 178.498 176.300 -0.174 0.000 0.978 112 D CA 1.557 55.521 54.000 -0.060 0.000 0.833 112 D CB -0.101 40.664 40.800 -0.058 0.000 0.961 112 D HN 0.663 nan 8.370 nan 0.000 0.470 113 E N 0.224 120.260 120.200 -0.272 0.000 2.072 113 E HA -0.176 4.172 4.350 -0.003 0.000 0.191 113 E C 2.111 178.165 176.600 -0.911 0.000 0.985 113 E CA 0.701 56.793 56.400 -0.514 0.000 0.801 113 E CB 0.120 29.509 29.700 -0.518 0.000 0.750 113 E HN -0.024 nan 8.360 nan 0.000 0.452 114 R N 0.045 119.973 120.500 -0.954 0.000 2.075 114 R HA -0.126 4.212 4.340 -0.003 0.000 0.232 114 R C 1.087 176.859 176.300 -0.881 0.000 1.126 114 R CA 1.567 57.018 56.100 -1.081 0.000 0.963 114 R CB -0.293 29.544 30.300 -0.771 0.000 0.858 114 R HN 0.217 nan 8.270 nan 0.000 0.435 115 W N -1.590 119.566 121.300 -0.240 0.000 3.008 115 W HA 0.418 5.076 4.660 -0.002 0.000 0.355 115 W C 2.020 178.506 176.519 -0.054 0.000 1.095 115 W CA -0.576 56.702 57.345 -0.112 0.000 1.738 115 W CB 0.487 29.901 29.460 -0.076 0.000 1.091 115 W HN 0.072 nan 8.180 nan 0.000 0.574 116 R N -0.343 120.180 120.500 0.038 0.000 2.977 116 R HA 0.025 4.364 4.340 -0.003 0.000 0.161 116 R C 1.018 177.304 176.300 -0.022 0.000 0.805 116 R CA 0.809 56.910 56.100 0.001 0.000 1.044 116 R CB -0.027 30.166 30.300 -0.179 0.000 1.433 116 R HN -0.101 nan 8.270 nan 0.000 0.570 117 D N -0.048 120.295 120.400 -0.095 0.000 2.355 117 D HA 0.191 4.829 4.640 -0.003 0.000 0.206 117 D C 0.542 176.775 176.300 -0.112 0.000 1.010 117 D CA 1.147 55.098 54.000 -0.082 0.000 0.875 117 D CB 1.044 41.795 40.800 -0.080 0.000 0.966 117 D HN 0.483 nan 8.370 nan 0.000 0.512 118 G N 0.793 109.454 108.800 -0.233 0.000 2.692 118 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.686 118 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.686 118 G C -0.906 173.822 174.900 -0.286 0.000 1.243 118 G CA -0.836 44.094 45.100 -0.283 0.000 0.782 118 G HN 0.100 nan 8.290 nan 0.000 0.625 119 W N 1.511 122.787 121.300 -0.040 0.000 2.231 119 W HA 0.392 5.051 4.660 -0.001 0.000 0.341 119 W C 1.823 178.323 176.519 -0.031 0.000 1.298 119 W CA -0.109 57.210 57.345 -0.043 0.000 1.266 119 W CB 0.498 29.927 29.460 -0.052 0.000 1.172 119 W HN 0.691 nan 8.180 nan 0.000 0.568 120 K N 1.158 121.677 120.400 0.199 0.000 2.281 120 K HA -0.211 4.107 4.320 -0.003 0.000 0.203 120 K C 1.388 178.044 176.600 0.094 0.000 1.046 120 K CA 1.564 57.914 56.287 0.104 0.000 0.938 120 K CB -0.166 32.380 32.500 0.077 0.000 0.737 120 K HN 0.551 nan 8.250 nan 0.000 0.458 121 D N -0.245 120.227 120.400 0.119 0.000 2.378 121 D HA -0.048 4.590 4.640 -0.003 0.000 0.227 121 D C 1.118 177.459 176.300 0.068 0.000 1.012 121 D CA 0.923 54.964 54.000 0.067 0.000 0.905 121 D CB -0.170 40.651 40.800 0.034 0.000 0.895 121 D HN 0.250 nan 8.370 nan 0.000 0.532 122 G N 0.356 109.215 108.800 0.097 0.000 2.148 122 G HA2 -0.364 3.595 3.960 -0.003 0.000 0.254 122 G HA3 -0.364 3.595 3.960 -0.003 0.000 0.254 122 G C 1.069 176.020 174.900 0.085 0.000 0.981 122 G CA 0.910 46.057 45.100 0.078 0.000 0.670 122 G HN 0.656 nan 8.290 nan 0.000 0.528 123 S N -1.889 113.881 115.700 0.117 0.000 2.537 123 S HA 0.183 4.652 4.470 -0.003 0.000 0.240 123 S C 1.353 176.026 174.600 0.123 0.000 0.981 123 S CA 0.895 59.153 58.200 0.098 0.000 0.948 123 S CB -0.128 63.111 63.200 0.065 0.000 0.759 123 S HN 0.741 nan 8.310 nan 0.000 0.531 124 C N 0.000 119.385 119.300 0.142 0.000 2.653 124 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 124 C CA 0.000 59.080 59.018 0.103 0.000 1.963 124 C CB 0.000 27.787 27.740 0.079 0.000 2.134 124 C HN 0.000 nan 8.230 nan 0.000 0.568