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 2bwq_1_A DATA FIRST_RESID 725 DATA SEQUENCE QFLSGQLSIK LWFDKVGHQL IVTILGAKDL PSREDGRPRN PYVKIYFLPD DATA SEQUENCE RSDKNKRRTK TVKKTLEPKW NQTFIYSPVH RREFRERMLE ITLWDQXXXX DATA SEQUENCE XXXSEFLGEI LIELETALLD DEPHWYKLQ 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 725 Q HA 0.000 nan 4.340 nan 0.000 0.214 725 Q C 0.000 175.751 176.000 -0.415 0.000 1.003 725 Q CA 0.000 55.602 55.803 -0.335 0.000 1.022 725 Q CB 0.000 28.460 28.738 -0.464 0.000 1.108 726 F N 1.872 121.813 119.950 -0.015 0.000 2.470 726 F HA 0.486 4.990 4.527 -0.037 0.000 0.329 726 F C 0.598 176.383 175.800 -0.026 0.000 1.072 726 F CA -0.709 57.279 58.000 -0.020 0.000 0.989 726 F CB 0.801 39.790 39.000 -0.019 0.000 1.193 726 F HN -0.014 nan 8.300 nan 0.000 0.481 727 L N 1.506 122.833 121.223 0.174 0.000 2.456 727 L HA 0.138 4.455 4.340 -0.038 0.000 0.272 727 L C 0.881 177.784 176.870 0.056 0.000 1.189 727 L CA 0.179 55.062 54.840 0.072 0.000 0.846 727 L CB 0.650 42.728 42.059 0.032 0.000 1.111 727 L HN 0.719 nan 8.230 nan 0.000 0.475 728 S N 0.582 116.294 115.700 0.019 0.000 2.505 728 S HA 0.320 4.767 4.470 -0.038 0.000 0.216 728 S C 0.544 175.129 174.600 -0.024 0.000 1.018 728 S CA 0.389 58.582 58.200 -0.013 0.000 0.911 728 S CB 0.712 63.895 63.200 -0.028 0.000 0.818 728 S HN 1.035 nan 8.310 nan 0.000 0.497 729 G N 1.130 109.922 108.800 -0.015 0.000 2.655 729 G HA2 -0.068 3.869 3.960 -0.038 0.000 0.680 729 G HA3 -0.068 3.869 3.960 -0.038 0.000 0.680 729 G C -1.377 173.542 174.900 0.032 0.000 1.302 729 G CA -0.941 44.154 45.100 -0.008 0.000 0.872 729 G HN 0.282 nan 8.290 nan 0.000 0.540 730 Q N -1.095 118.753 119.800 0.081 0.000 2.379 730 Q HA 0.683 5.001 4.340 -0.038 0.000 0.278 730 Q C -0.621 175.646 176.000 0.445 0.000 1.068 730 Q CA -0.914 55.023 55.803 0.223 0.000 0.816 730 Q CB 2.632 31.459 28.738 0.149 0.000 1.387 730 Q HN 0.582 nan 8.270 nan 0.000 0.413 731 L N 0.690 122.207 121.223 0.491 0.000 2.334 731 L HA 0.576 4.893 4.340 -0.038 0.000 0.276 731 L C -0.178 176.896 176.870 0.340 0.000 1.014 731 L CA -0.824 54.283 54.840 0.445 0.000 0.815 731 L CB 1.989 44.208 42.059 0.267 0.000 1.268 731 L HN 0.494 nan 8.230 nan 0.000 0.428 732 S N 3.307 118.947 115.700 -0.100 0.000 2.429 732 S HA 0.714 5.161 4.470 -0.038 0.000 0.302 732 S C -0.672 173.825 174.600 -0.171 0.000 1.115 732 S CA -0.416 57.458 58.200 -0.543 0.000 1.095 732 S CB 0.150 62.596 63.200 -1.256 0.000 0.987 732 S HN 0.436 nan 8.310 nan 0.000 0.474 733 I N 4.049 124.608 120.570 -0.018 0.000 2.582 733 I HA 0.472 4.619 4.170 -0.038 0.000 0.292 733 I C -0.494 175.659 176.117 0.061 0.000 1.066 733 I CA -0.759 60.557 61.300 0.026 0.000 1.053 733 I CB 2.415 40.436 38.000 0.035 0.000 1.241 733 I HN 0.487 nan 8.210 nan 0.000 0.421 734 K N 6.856 127.260 120.400 0.007 0.000 2.292 734 K HA 0.744 5.041 4.320 -0.038 0.000 0.257 734 K C -1.816 174.835 176.600 0.085 0.000 0.940 734 K CA -0.504 55.805 56.287 0.037 0.000 0.811 734 K CB 1.487 33.969 32.500 -0.030 0.000 1.120 734 K HN 0.560 nan 8.250 nan 0.000 0.428 735 L N 4.023 125.338 121.223 0.154 0.000 2.362 735 L HA 0.656 4.973 4.340 -0.038 0.000 0.271 735 L C -1.247 175.804 176.870 0.302 0.000 1.002 735 L CA -0.975 53.969 54.840 0.174 0.000 0.818 735 L CB 1.586 43.721 42.059 0.126 0.000 1.298 735 L HN 0.766 nan 8.230 nan 0.000 0.420 736 W N 3.560 124.905 121.300 0.075 0.000 3.479 736 W HA 0.473 5.110 4.660 -0.039 0.000 0.304 736 W C -2.144 174.483 176.519 0.180 0.000 1.243 736 W CA -0.997 56.411 57.345 0.106 0.000 1.202 736 W CB 1.451 30.944 29.460 0.054 0.000 1.346 736 W HN 0.206 nan 8.180 nan 0.000 0.539 737 F N 6.373 125.876 119.950 -0.745 0.000 2.427 737 F HA 0.362 4.865 4.527 -0.039 0.000 0.346 737 F C -0.168 174.820 175.800 -1.354 0.000 1.120 737 F CA -0.813 56.752 58.000 -0.725 0.000 1.033 737 F CB 0.920 39.823 39.000 -0.161 0.000 1.126 737 F HN 0.241 nan 8.300 nan 0.000 0.462 738 D N 6.094 125.390 120.400 -1.839 0.000 2.441 738 D HA 0.096 4.714 4.640 -0.038 0.000 0.221 738 D C 0.875 176.250 176.300 -1.542 0.000 1.156 738 D CA -0.205 52.849 54.000 -1.577 0.000 0.896 738 D CB 0.811 41.051 40.800 -0.935 0.000 1.028 738 D HN 0.774 nan 8.370 nan 0.000 0.509 739 K N 1.857 121.499 120.400 -1.264 0.000 2.288 739 K HA -0.055 4.243 4.320 -0.038 0.000 0.201 739 K C 0.963 177.093 176.600 -0.784 0.000 1.048 739 K CA 0.642 56.342 56.287 -0.978 0.000 0.956 739 K CB 0.139 32.460 32.500 -0.298 0.000 0.746 739 K HN 0.198 nan 8.250 nan 0.000 0.461 740 V N 1.106 120.656 119.914 -0.606 0.000 2.599 740 V HA 0.014 4.111 4.120 -0.038 0.000 0.245 740 V C 2.353 178.130 176.094 -0.527 0.000 1.046 740 V CA 1.672 63.695 62.300 -0.461 0.000 1.065 740 V CB -0.004 31.691 31.823 -0.213 0.000 0.703 740 V HN 0.611 nan 8.190 nan 0.000 0.464 741 G N -1.643 106.878 108.800 -0.466 0.000 2.880 741 G HA2 -0.041 3.897 3.960 -0.038 0.000 0.209 741 G HA3 -0.041 3.897 3.960 -0.038 0.000 0.209 741 G C 0.404 175.187 174.900 -0.195 0.000 1.157 741 G CA 0.127 45.078 45.100 -0.248 0.000 0.779 741 G HN 0.696 nan 8.290 nan 0.000 0.539 742 H N -0.550 118.329 119.070 -0.318 0.000 2.677 742 H HA -0.140 4.394 4.556 -0.038 0.000 0.321 742 H C 0.014 175.302 175.328 -0.066 0.000 1.171 742 H CA 0.816 56.727 56.048 -0.229 0.000 1.139 742 H CB -1.681 27.910 29.762 -0.285 0.000 1.515 742 H HN 0.503 nan 8.280 nan 0.000 0.423 743 Q N 0.395 120.125 119.800 -0.117 0.000 2.359 743 Q HA 0.499 4.816 4.340 -0.038 0.000 0.274 743 Q C -0.842 175.181 176.000 0.038 0.000 1.074 743 Q CA -1.171 54.640 55.803 0.013 0.000 0.810 743 Q CB 2.942 31.659 28.738 -0.034 0.000 1.342 743 Q HN 0.121 nan 8.270 nan 0.000 0.427 744 L N 3.560 124.872 121.223 0.149 0.000 2.295 744 L HA 0.504 4.821 4.340 -0.038 0.000 0.285 744 L C -1.263 175.680 176.870 0.122 0.000 1.035 744 L CA -0.562 54.358 54.840 0.133 0.000 0.806 744 L CB 1.105 43.148 42.059 -0.026 0.000 1.214 744 L HN 0.668 nan 8.230 nan 0.000 0.426 745 I N 6.380 127.033 120.570 0.139 0.000 2.362 745 I HA 0.348 4.495 4.170 -0.038 0.000 0.289 745 I C -0.149 176.066 176.117 0.164 0.000 0.994 745 I CA -0.643 60.767 61.300 0.182 0.000 1.158 745 I CB 1.635 39.815 38.000 0.300 0.000 1.315 745 I HN 0.189 nan 8.210 nan 0.000 0.451 746 V N 5.753 125.750 119.914 0.138 0.000 2.407 746 V HA 0.420 4.518 4.120 -0.038 0.000 0.291 746 V C 0.151 176.195 176.094 -0.084 0.000 1.018 746 V CA -0.357 61.991 62.300 0.079 0.000 0.842 746 V CB 1.889 33.839 31.823 0.211 0.000 0.996 746 V HN 0.770 nan 8.190 nan 0.000 0.426 747 T N 6.307 120.799 114.554 -0.104 0.000 2.779 747 T HA 0.564 4.891 4.350 -0.038 0.000 0.280 747 T C -0.302 174.272 174.700 -0.209 0.000 0.987 747 T CA -0.326 61.659 62.100 -0.192 0.000 0.966 747 T CB 1.027 69.834 68.868 -0.102 0.000 0.933 747 T HN 0.284 nan 8.240 nan 0.000 0.442 748 I N 4.897 125.277 120.570 -0.317 0.000 2.304 748 I HA 0.270 4.417 4.170 -0.038 0.000 0.291 748 I C 0.879 176.987 176.117 -0.016 0.000 1.018 748 I CA -0.336 60.855 61.300 -0.183 0.000 1.260 748 I CB 1.019 38.833 38.000 -0.311 0.000 1.390 748 I HN 0.640 nan 8.210 nan 0.000 0.475 749 L N 5.246 126.483 121.223 0.024 0.000 2.185 749 L HA 0.427 4.745 4.340 -0.038 0.000 0.198 749 L C 1.119 178.092 176.870 0.171 0.000 1.079 749 L CA 0.468 55.328 54.840 0.034 0.000 0.780 749 L CB -0.041 41.961 42.059 -0.095 0.000 0.955 749 L HN 0.773 nan 8.230 nan 0.000 0.462 750 G N -1.317 107.613 108.800 0.218 0.000 2.349 750 G HA2 0.611 4.548 3.960 -0.038 0.000 0.294 750 G HA3 0.611 4.548 3.960 -0.038 0.000 0.294 750 G C -2.214 172.884 174.900 0.329 0.000 1.380 750 G CA 0.038 45.259 45.100 0.201 0.000 0.811 750 G HN 0.192 nan 8.290 nan 0.000 0.519 751 A N -0.385 122.579 122.820 0.240 0.000 2.413 751 A HA 0.965 5.263 4.320 -0.038 0.000 0.307 751 A C -0.311 177.425 177.584 0.253 0.000 1.087 751 A CA -0.348 51.913 52.037 0.374 0.000 0.750 751 A CB 1.852 21.052 19.000 0.335 0.000 1.296 751 A HN 1.307 nan 8.150 nan 0.000 0.423 752 K N -0.058 120.470 120.400 0.214 0.000 2.444 752 K HA 0.655 4.952 4.320 -0.038 0.000 0.252 752 K C -1.218 175.357 176.600 -0.042 0.000 0.993 752 K CA -0.590 55.699 56.287 0.004 0.000 0.847 752 K CB 1.349 33.737 32.500 -0.186 0.000 1.340 752 K HN 0.363 nan 8.250 nan 0.000 0.446 753 D N 0.475 120.835 120.400 -0.066 0.000 2.837 753 D HA -0.162 4.455 4.640 -0.038 0.000 0.230 753 D C -0.323 175.956 176.300 -0.035 0.000 1.152 753 D CA 0.866 54.828 54.000 -0.063 0.000 0.736 753 D CB -1.199 39.544 40.800 -0.094 0.000 1.084 753 D HN 0.478 nan 8.370 nan 0.000 0.429 754 L N 0.582 121.792 121.223 -0.021 0.000 2.485 754 L HA 0.168 4.485 4.340 -0.038 0.000 0.275 754 L C -1.375 175.473 176.870 -0.037 0.000 1.207 754 L CA -1.126 53.702 54.840 -0.021 0.000 0.855 754 L CB -0.072 41.983 42.059 -0.006 0.000 1.114 754 L HN -0.166 nan 8.230 nan 0.000 0.485 755 P HA 0.070 nan 4.420 nan 0.000 0.276 755 P C -0.486 176.767 177.300 -0.077 0.000 1.230 755 P CA -0.459 62.596 63.100 -0.075 0.000 0.776 755 P CB 1.007 32.649 31.700 -0.096 0.000 0.888 756 S N 3.712 119.361 115.700 -0.085 0.000 2.584 756 S HA 0.198 4.646 4.470 -0.038 0.000 0.270 756 S C 0.562 175.108 174.600 -0.091 0.000 1.346 756 S CA -0.565 57.591 58.200 -0.074 0.000 1.018 756 S CB 0.442 63.599 63.200 -0.070 0.000 0.899 756 S HN 0.317 nan 8.310 nan 0.000 0.542 757 R N 0.692 121.156 120.500 -0.060 0.000 2.863 757 R HA 0.107 4.425 4.340 -0.038 0.000 0.273 757 R C 1.469 177.723 176.300 -0.077 0.000 1.057 757 R CA -0.452 55.615 56.100 -0.056 0.000 1.191 757 R CB 0.187 30.474 30.300 -0.023 0.000 1.104 757 R HN 0.711 nan 8.270 nan 0.000 0.519 758 E N 1.399 121.557 120.200 -0.070 0.000 2.160 758 E HA -0.189 4.138 4.350 -0.038 0.000 0.195 758 E C 0.958 177.527 176.600 -0.053 0.000 0.991 758 E CA 1.535 57.889 56.400 -0.076 0.000 0.810 758 E CB -0.140 29.530 29.700 -0.051 0.000 0.742 758 E HN 0.590 nan 8.360 nan 0.000 0.466 759 D N -1.162 119.218 120.400 -0.033 0.000 2.324 759 D HA 0.041 4.659 4.640 -0.038 0.000 0.235 759 D C 1.242 177.528 176.300 -0.024 0.000 1.095 759 D CA 0.771 54.759 54.000 -0.021 0.000 0.871 759 D CB -0.003 40.791 40.800 -0.009 0.000 0.906 759 D HN 0.179 nan 8.370 nan 0.000 0.522 760 G N -0.005 108.773 108.800 -0.037 0.000 2.199 760 G HA2 -0.320 3.617 3.960 -0.038 0.000 0.254 760 G HA3 -0.320 3.617 3.960 -0.038 0.000 0.254 760 G C 0.416 175.300 174.900 -0.027 0.000 0.982 760 G CA 0.016 45.095 45.100 -0.035 0.000 0.632 760 G HN 0.485 nan 8.290 nan 0.000 0.529 761 R N 1.266 121.754 120.500 -0.020 0.000 2.543 761 R HA 0.510 4.828 4.340 -0.038 0.000 0.268 761 R C -1.988 174.305 176.300 -0.012 0.000 1.067 761 R CA -1.341 54.752 56.100 -0.011 0.000 1.142 761 R CB 0.925 31.224 30.300 -0.001 0.000 1.110 761 R HN 0.204 nan 8.270 nan 0.000 0.549 762 P HA 0.170 nan 4.420 nan 0.000 0.279 762 P C -0.755 176.552 177.300 0.011 0.000 1.282 762 P CA -0.404 62.693 63.100 -0.005 0.000 0.788 762 P CB 0.716 32.412 31.700 -0.006 0.000 1.139 763 R N 0.078 120.589 120.500 0.018 0.000 2.607 763 R HA 0.393 4.711 4.340 -0.038 0.000 0.261 763 R C 0.093 176.436 176.300 0.071 0.000 1.051 763 R CA -0.586 55.541 56.100 0.045 0.000 1.110 763 R CB -0.108 30.218 30.300 0.042 0.000 1.158 763 R HN 0.450 nan 8.270 nan 0.000 0.543 764 N N 2.218 120.987 118.700 0.115 0.000 2.976 764 N HA 0.256 4.973 4.740 -0.038 0.000 0.255 764 N C -2.540 173.123 175.510 0.255 0.000 1.312 764 N CA -1.283 51.865 53.050 0.163 0.000 0.897 764 N CB 1.482 40.068 38.487 0.164 0.000 1.184 764 N HN 0.215 nan 8.380 nan 0.000 0.497 765 P HA 0.261 nan 4.420 nan 0.000 0.286 765 P C -1.073 176.626 177.300 0.666 0.000 1.261 765 P CA -0.240 63.089 63.100 0.382 0.000 0.821 765 P CB 0.825 32.737 31.700 0.354 0.000 1.013 766 Y N -0.358 120.202 120.300 0.433 0.000 2.588 766 Y HA 0.731 5.254 4.550 -0.046 0.000 0.343 766 Y C -1.577 174.359 175.900 0.061 0.000 1.065 766 Y CA -1.539 56.706 58.100 0.241 0.000 1.038 766 Y CB 0.797 39.364 38.460 0.178 0.000 1.297 766 Y HN 0.072 nan 8.280 nan 0.000 0.467 767 V N 2.506 122.347 119.914 -0.122 0.000 2.513 767 V HA 0.468 4.565 4.120 -0.038 0.000 0.299 767 V C -0.629 175.581 176.094 0.193 0.000 1.035 767 V CA -0.966 61.276 62.300 -0.096 0.000 0.889 767 V CB 1.583 33.151 31.823 -0.426 0.000 0.988 767 V HN 0.790 nan 8.190 nan 0.000 0.440 768 K N 4.595 125.169 120.400 0.291 0.000 2.221 768 K HA 0.736 5.033 4.320 -0.038 0.000 0.258 768 K C -1.419 175.284 176.600 0.171 0.000 0.944 768 K CA -0.576 55.848 56.287 0.227 0.000 0.823 768 K CB 1.440 34.130 32.500 0.316 0.000 1.113 768 K HN 0.633 nan 8.250 nan 0.000 0.431 769 I N 4.232 124.840 120.570 0.064 0.000 2.466 769 I HA 0.275 4.422 4.170 -0.038 0.000 0.289 769 I C -1.270 174.850 176.117 0.004 0.000 1.026 769 I CA -1.015 60.361 61.300 0.127 0.000 1.078 769 I CB 1.438 39.609 38.000 0.284 0.000 1.249 769 I HN 0.593 nan 8.210 nan 0.000 0.429 770 Y N 5.061 125.449 120.300 0.147 0.000 2.352 770 Y HA 0.358 4.887 4.550 -0.034 0.000 0.339 770 Y C -0.348 175.605 175.900 0.088 0.000 0.992 770 Y CA -0.602 57.571 58.100 0.121 0.000 1.100 770 Y CB 1.745 40.254 38.460 0.082 0.000 1.192 770 Y HN 0.366 nan 8.280 nan 0.000 0.458 771 F N 5.706 125.646 119.950 -0.015 0.000 2.375 771 F HA 0.508 5.013 4.527 -0.036 0.000 0.362 771 F C -1.135 174.636 175.800 -0.047 0.000 1.129 771 F CA -1.118 56.751 58.000 -0.220 0.000 1.154 771 F CB -0.185 38.450 39.000 -0.609 0.000 1.205 771 F HN 0.312 nan 8.300 nan 0.000 0.513 772 L N 7.869 128.934 121.223 -0.264 0.000 2.352 772 L HA 0.559 4.877 4.340 -0.038 0.000 0.269 772 L C -1.918 174.707 176.870 -0.408 0.000 1.034 772 L CA -2.096 52.589 54.840 -0.258 0.000 0.806 772 L CB 1.590 43.566 42.059 -0.140 0.000 1.244 772 L HN 0.401 nan 8.230 nan 0.000 0.447 773 P HA 0.107 nan 4.420 nan 0.000 0.297 773 P C -1.230 175.983 177.300 -0.146 0.000 1.303 773 P CA -0.232 62.759 63.100 -0.182 0.000 0.753 773 P CB 0.264 31.882 31.700 -0.136 0.000 1.281 774 D N -1.562 118.781 120.400 -0.095 0.000 4.201 774 D HA -0.155 4.462 4.640 -0.038 0.000 0.238 774 D C 0.150 176.426 176.300 -0.040 0.000 1.070 774 D CA 0.636 54.604 54.000 -0.053 0.000 1.208 774 D CB -0.814 39.976 40.800 -0.017 0.000 0.825 774 D HN 0.314 nan 8.370 nan 0.000 0.404 775 R N 1.742 122.174 120.500 -0.113 0.000 2.878 775 R HA 0.243 4.561 4.340 -0.038 0.000 0.239 775 R C -0.443 175.828 176.300 -0.048 0.000 1.515 775 R CA 0.093 56.056 56.100 -0.229 0.000 1.210 775 R CB -0.322 29.728 30.300 -0.417 0.000 1.209 775 R HN 0.409 nan 8.270 nan 0.000 0.610 776 S N 0.239 116.015 115.700 0.126 0.000 2.661 776 S HA 0.100 4.547 4.470 -0.038 0.000 0.285 776 S C 0.479 175.214 174.600 0.225 0.000 1.138 776 S CA -0.888 57.401 58.200 0.147 0.000 0.855 776 S CB 1.693 64.943 63.200 0.082 0.000 1.136 776 S HN 0.414 nan 8.310 nan 0.000 0.484 777 D N 0.812 121.295 120.400 0.139 0.000 2.149 777 D HA -0.171 4.446 4.640 -0.038 0.000 0.198 777 D C 1.699 178.042 176.300 0.072 0.000 0.990 777 D CA 1.420 55.471 54.000 0.086 0.000 0.839 777 D CB 0.025 40.846 40.800 0.034 0.000 0.948 777 D HN 0.503 nan 8.370 nan 0.000 0.460 778 K N 0.021 120.477 120.400 0.093 0.000 2.152 778 K HA -0.146 4.151 4.320 -0.038 0.000 0.206 778 K C 0.803 177.505 176.600 0.171 0.000 1.048 778 K CA 1.021 57.368 56.287 0.100 0.000 0.933 778 K CB -0.059 32.505 32.500 0.106 0.000 0.721 778 K HN 0.189 nan 8.250 nan 0.000 0.447 779 N N 0.959 119.803 118.700 0.239 0.000 2.270 779 N HA -0.011 4.706 4.740 -0.038 0.000 0.198 779 N C -0.326 175.387 175.510 0.338 0.000 1.117 779 N CA 0.205 53.485 53.050 0.383 0.000 0.845 779 N CB 0.630 39.327 38.487 0.351 0.000 0.980 779 N HN 0.170 nan 8.380 nan 0.000 0.486 780 K N 1.038 121.489 120.400 0.085 0.000 2.182 780 K HA 0.356 4.653 4.320 -0.038 0.000 0.262 780 K C -0.579 175.857 176.600 -0.273 0.000 0.957 780 K CA -0.516 55.603 56.287 -0.281 0.000 0.842 780 K CB 1.153 33.401 32.500 -0.419 0.000 1.099 780 K HN -0.219 nan 8.250 nan 0.000 0.438 781 R N 2.826 123.095 120.500 -0.386 0.000 2.740 781 R HA 0.486 4.804 4.340 -0.038 0.000 0.273 781 R C -0.906 175.066 176.300 -0.547 0.000 0.998 781 R CA -0.873 54.829 56.100 -0.662 0.000 0.900 781 R CB 2.051 31.577 30.300 -1.290 0.000 1.223 781 R HN 0.721 nan 8.270 nan 0.000 0.466 782 R N -0.159 120.037 120.500 -0.507 0.000 2.651 782 R HA 0.330 4.647 4.340 -0.038 0.000 0.278 782 R C -0.268 176.026 176.300 -0.009 0.000 1.010 782 R CA -0.636 55.364 56.100 -0.167 0.000 0.896 782 R CB 2.494 32.698 30.300 -0.160 0.000 1.211 782 R HN 0.832 nan 8.270 nan 0.000 0.456 783 T N -0.536 114.095 114.554 0.130 0.000 2.766 783 T HA 0.232 4.559 4.350 -0.038 0.000 0.295 783 T C 0.425 175.171 174.700 0.076 0.000 1.024 783 T CA -0.607 61.532 62.100 0.065 0.000 1.018 783 T CB 0.794 69.382 68.868 -0.468 0.000 1.002 783 T HN 0.328 nan 8.240 nan 0.000 0.532 784 K N 0.496 121.004 120.400 0.180 0.000 2.234 784 K HA 0.245 4.543 4.320 -0.038 0.000 0.251 784 K C 0.096 176.920 176.600 0.372 0.000 1.011 784 K CA -0.187 56.226 56.287 0.211 0.000 0.889 784 K CB 0.153 32.784 32.500 0.219 0.000 1.011 784 K HN 0.597 nan 8.250 nan 0.000 0.505 785 T N 1.472 116.197 114.554 0.286 0.000 2.749 785 T HA 0.222 4.549 4.350 -0.038 0.000 0.287 785 T C -0.270 174.609 174.700 0.298 0.000 0.970 785 T CA -0.709 61.619 62.100 0.380 0.000 0.980 785 T CB 0.834 69.856 68.868 0.258 0.000 0.924 785 T HN 0.148 nan 8.240 nan 0.000 0.456 786 V N 4.947 125.044 119.914 0.306 0.000 2.583 786 V HA 0.231 4.328 4.120 -0.038 0.000 0.287 786 V C 0.550 176.700 176.094 0.093 0.000 1.051 786 V CA -0.658 61.703 62.300 0.101 0.000 1.010 786 V CB 0.703 32.470 31.823 -0.094 0.000 0.988 786 V HN 0.740 nan 8.190 nan 0.000 0.478 787 K N 4.043 124.475 120.400 0.055 0.000 2.234 787 K HA 0.398 4.695 4.320 -0.038 0.000 0.282 787 K C -0.150 176.465 176.600 0.025 0.000 1.039 787 K CA -0.604 55.713 56.287 0.050 0.000 0.928 787 K CB 0.477 33.000 32.500 0.039 0.000 1.039 787 K HN 0.557 nan 8.250 nan 0.000 0.470 788 K N 0.678 121.097 120.400 0.031 0.000 3.939 788 K HA -0.203 4.094 4.320 -0.038 0.000 0.281 788 K C -0.498 176.099 176.600 -0.005 0.000 0.981 788 K CA 0.639 56.935 56.287 0.015 0.000 0.833 788 K CB -1.185 31.322 32.500 0.011 0.000 1.501 788 K HN 0.813 nan 8.250 nan 0.000 0.445 789 T N -0.559 113.989 114.554 -0.009 0.000 2.821 789 T HA 0.599 4.926 4.350 -0.038 0.000 0.306 789 T C 0.015 174.697 174.700 -0.030 0.000 1.313 789 T CA -0.943 61.137 62.100 -0.033 0.000 1.012 789 T CB 1.262 70.089 68.868 -0.069 0.000 1.298 789 T HN 0.213 nan 8.240 nan 0.000 0.502 790 L N 1.230 122.429 121.223 -0.039 0.000 2.766 790 L HA 0.516 4.833 4.340 -0.038 0.000 0.242 790 L C 0.764 177.607 176.870 -0.044 0.000 1.136 790 L CA 0.102 54.921 54.840 -0.035 0.000 0.933 790 L CB 0.447 42.487 42.059 -0.033 0.000 1.241 790 L HN 0.636 nan 8.230 nan 0.000 0.522 791 E N 1.787 121.945 120.200 -0.072 0.000 3.935 791 E HA 0.211 4.539 4.350 -0.038 0.000 0.226 791 E C -2.485 174.012 176.600 -0.172 0.000 1.220 791 E CA -1.710 54.643 56.400 -0.078 0.000 1.226 791 E CB 1.111 30.781 29.700 -0.050 0.000 1.237 791 E HN -0.021 nan 8.360 nan 0.000 0.417 792 P HA 0.079 nan 4.420 nan 0.000 0.271 792 P C -0.981 175.885 177.300 -0.724 0.000 1.218 792 P CA -0.187 62.531 63.100 -0.637 0.000 0.780 792 P CB 0.946 32.013 31.700 -1.054 0.000 0.901 793 K N 2.318 122.339 120.400 -0.632 0.000 2.535 793 K HA 0.245 4.542 4.320 -0.038 0.000 0.253 793 K C 0.337 176.744 176.600 -0.322 0.000 0.953 793 K CA -0.462 55.611 56.287 -0.357 0.000 0.863 793 K CB 1.591 33.995 32.500 -0.159 0.000 1.111 793 K HN 0.526 nan 8.250 nan 0.000 0.431 794 W N 1.029 122.339 121.300 0.017 0.000 2.630 794 W HA 0.035 4.702 4.660 0.011 0.000 0.275 794 W C 0.036 176.545 176.519 -0.017 0.000 1.192 794 W CA -0.166 57.188 57.345 0.015 0.000 1.410 794 W CB -0.020 29.457 29.460 0.028 0.000 1.075 794 W HN 0.631 nan 8.180 nan 0.000 0.581 795 N N 1.726 120.550 118.700 0.207 0.000 2.714 795 N HA -0.196 4.522 4.740 -0.038 0.000 0.253 795 N C -0.527 175.004 175.510 0.034 0.000 1.024 795 N CA 1.071 54.163 53.050 0.070 0.000 0.726 795 N CB -1.705 36.803 38.487 0.034 0.000 0.908 795 N HN 0.417 nan 8.380 nan 0.000 0.542 796 Q N -0.202 119.587 119.800 -0.019 0.000 2.312 796 Q HA 0.453 4.770 4.340 -0.038 0.000 0.263 796 Q C -0.320 175.495 176.000 -0.308 0.000 0.995 796 Q CA -0.388 55.356 55.803 -0.098 0.000 0.853 796 Q CB 1.720 30.438 28.738 -0.033 0.000 1.300 796 Q HN 0.047 nan 8.270 nan 0.000 0.448 797 T N 2.937 117.390 114.554 -0.169 0.000 2.770 797 T HA 0.509 4.837 4.350 -0.038 0.000 0.283 797 T C -0.983 173.733 174.700 0.026 0.000 0.988 797 T CA -0.401 61.608 62.100 -0.152 0.000 0.957 797 T CB 0.201 69.043 68.868 -0.044 0.000 0.930 797 T HN 0.209 nan 8.240 nan 0.000 0.443 798 F N 2.626 122.535 119.950 -0.068 0.000 2.425 798 F HA 0.627 5.135 4.527 -0.032 0.000 0.331 798 F C 0.417 176.091 175.800 -0.210 0.000 1.085 798 F CA -2.083 55.805 58.000 -0.187 0.000 1.028 798 F CB 0.790 39.644 39.000 -0.242 0.000 1.177 798 F HN 0.314 nan 8.300 nan 0.000 0.487 799 I N 3.199 123.688 120.570 -0.134 0.000 2.439 799 I HA 0.264 4.412 4.170 -0.038 0.000 0.285 799 I C -1.413 174.531 176.117 -0.287 0.000 1.021 799 I CA -0.760 60.473 61.300 -0.112 0.000 1.091 799 I CB 1.576 39.558 38.000 -0.030 0.000 1.242 799 I HN 0.452 nan 8.210 nan 0.000 0.439 800 Y N 4.292 124.563 120.300 -0.048 0.000 2.331 800 Y HA 0.535 5.062 4.550 -0.038 0.000 0.338 800 Y C 0.469 176.357 175.900 -0.019 0.000 0.992 800 Y CA -0.404 57.644 58.100 -0.087 0.000 1.121 800 Y CB 1.921 40.177 38.460 -0.340 0.000 1.184 800 Y HN 0.478 nan 8.280 nan 0.000 0.469 801 S N 4.527 120.334 115.700 0.179 0.000 2.537 801 S HA 0.588 5.035 4.470 -0.038 0.000 0.270 801 S C -3.105 171.602 174.600 0.179 0.000 1.142 801 S CA -1.429 56.872 58.200 0.168 0.000 0.870 801 S CB 1.479 64.740 63.200 0.102 0.000 1.112 801 S HN 0.392 nan 8.310 nan 0.000 0.466 802 P HA 0.480 nan 4.420 nan 0.000 0.282 802 P C -1.264 176.223 177.300 0.312 0.000 1.249 802 P CA -0.471 62.761 63.100 0.220 0.000 0.806 802 P CB 1.038 32.864 31.700 0.210 0.000 0.984 803 V N 3.288 123.409 119.914 0.344 0.000 2.638 803 V HA 0.315 4.413 4.120 -0.038 0.000 0.306 803 V C -0.517 175.845 176.094 0.448 0.000 1.052 803 V CA -0.516 62.055 62.300 0.452 0.000 0.885 803 V CB 1.554 33.656 31.823 0.465 0.000 0.999 803 V HN 0.610 nan 8.190 nan 0.000 0.424 804 H N 2.155 121.394 119.070 0.282 0.000 2.569 804 H HA 0.538 5.072 4.556 -0.037 0.000 0.357 804 H C 0.809 175.976 175.328 -0.269 0.000 1.153 804 H CA -0.767 55.394 56.048 0.189 0.000 1.193 804 H CB 1.617 31.429 29.762 0.082 0.000 1.602 804 H HN 0.532 nan 8.280 nan 0.000 0.523 805 R N 1.817 122.081 120.500 -0.393 0.000 2.105 805 R HA -0.127 4.190 4.340 -0.038 0.000 0.239 805 R C 1.712 177.574 176.300 -0.729 0.000 1.135 805 R CA 1.954 57.346 56.100 -1.179 0.000 0.967 805 R CB -0.093 29.877 30.300 -0.550 0.000 0.861 805 R HN 0.764 nan 8.270 nan 0.000 0.442 806 R N -0.047 120.304 120.500 -0.249 0.000 2.241 806 R HA -0.071 4.246 4.340 -0.038 0.000 0.224 806 R C 1.001 177.252 176.300 -0.082 0.000 1.101 806 R CA 1.783 57.803 56.100 -0.134 0.000 0.995 806 R CB -0.312 29.952 30.300 -0.059 0.000 0.870 806 R HN 0.357 nan 8.270 nan 0.000 0.463 807 E N -0.072 120.100 120.200 -0.047 0.000 2.474 807 E HA 0.026 4.353 4.350 -0.038 0.000 0.194 807 E C 0.819 177.525 176.600 0.177 0.000 1.041 807 E CA -0.148 56.289 56.400 0.062 0.000 0.874 807 E CB 0.103 29.879 29.700 0.127 0.000 0.914 807 E HN 0.234 nan 8.360 nan 0.000 0.498 808 F N 1.285 121.195 119.950 -0.068 0.000 2.216 808 F HA -0.064 4.441 4.527 -0.036 0.000 0.300 808 F C 2.018 177.783 175.800 -0.059 0.000 1.085 808 F CA 0.968 58.922 58.000 -0.077 0.000 1.326 808 F CB -0.398 38.536 39.000 -0.109 0.000 1.027 808 F HN -0.038 nan 8.300 nan 0.000 0.497 809 R N 0.012 120.595 120.500 0.139 0.000 2.237 809 R HA -0.096 4.221 4.340 -0.038 0.000 0.219 809 R C 0.798 177.108 176.300 0.016 0.000 1.080 809 R CA 0.819 56.954 56.100 0.059 0.000 0.995 809 R CB -0.092 30.229 30.300 0.035 0.000 0.875 809 R HN 0.167 nan 8.270 nan 0.000 0.462 810 E N 0.141 120.345 120.200 0.008 0.000 2.624 810 E HA 0.144 4.472 4.350 -0.038 0.000 0.210 810 E C -0.282 176.259 176.600 -0.098 0.000 0.997 810 E CA 0.042 56.418 56.400 -0.040 0.000 0.999 810 E CB 0.649 30.325 29.700 -0.040 0.000 1.040 810 E HN 0.045 nan 8.360 nan 0.000 0.469 811 R N 0.864 121.305 120.500 -0.099 0.000 2.744 811 R HA 0.612 4.929 4.340 -0.038 0.000 0.279 811 R C 0.150 176.354 176.300 -0.161 0.000 0.977 811 R CA -0.496 55.459 56.100 -0.241 0.000 0.906 811 R CB 1.963 32.110 30.300 -0.254 0.000 1.197 811 R HN 0.060 nan 8.270 nan 0.000 0.463 812 M N 0.390 119.875 119.600 -0.192 0.000 2.520 812 M HA 0.521 4.979 4.480 -0.038 0.000 0.283 812 M C -1.558 174.743 176.300 0.003 0.000 1.237 812 M CA -0.974 54.284 55.300 -0.071 0.000 0.885 812 M CB 2.211 34.775 32.600 -0.061 0.000 1.727 812 M HN 0.328 nan 8.290 nan 0.000 0.468 813 L N 2.000 123.245 121.223 0.038 0.000 2.265 813 L HA 0.469 4.787 4.340 -0.038 0.000 0.289 813 L C -0.120 176.779 176.870 0.048 0.000 1.033 813 L CA -0.226 54.652 54.840 0.065 0.000 0.814 813 L CB 1.347 43.410 42.059 0.008 0.000 1.203 813 L HN 0.781 nan 8.230 nan 0.000 0.423 814 E N 5.509 125.771 120.200 0.104 0.000 2.046 814 E HA 0.364 4.691 4.350 -0.038 0.000 0.279 814 E C -1.055 175.642 176.600 0.162 0.000 0.989 814 E CA -0.510 55.967 56.400 0.128 0.000 0.798 814 E CB 0.826 30.625 29.700 0.166 0.000 1.086 814 E HN 0.510 nan 8.360 nan 0.000 0.399 815 I N 4.512 125.146 120.570 0.106 0.000 2.355 815 I HA 0.214 4.362 4.170 -0.038 0.000 0.288 815 I C -0.053 176.121 176.117 0.093 0.000 0.999 815 I CA -0.508 60.847 61.300 0.092 0.000 1.163 815 I CB 1.746 39.750 38.000 0.006 0.000 1.316 815 I HN 0.436 nan 8.210 nan 0.000 0.454 816 T N 4.000 118.641 114.554 0.145 0.000 2.876 816 T HA 0.717 5.044 4.350 -0.038 0.000 0.289 816 T C -0.836 173.790 174.700 -0.124 0.000 1.014 816 T CA -0.793 61.343 62.100 0.060 0.000 0.986 816 T CB 2.240 71.314 68.868 0.343 0.000 1.021 816 T HN 0.291 nan 8.240 nan 0.000 0.458 817 L N 2.223 123.152 121.223 -0.490 0.000 2.334 817 L HA 0.878 5.195 4.340 -0.038 0.000 0.276 817 L C -1.909 174.430 176.870 -0.885 0.000 1.014 817 L CA -0.572 53.990 54.840 -0.463 0.000 0.815 817 L CB 1.259 43.150 42.059 -0.280 0.000 1.268 817 L HN 0.869 nan 8.230 nan 0.000 0.428 818 W N 2.610 123.670 121.300 -0.401 0.000 3.032 818 W HA 0.407 5.041 4.660 -0.044 0.000 0.335 818 W C -1.048 175.297 176.519 -0.290 0.000 1.154 818 W CA -0.560 56.527 57.345 -0.431 0.000 1.204 818 W CB 1.458 30.394 29.460 -0.874 0.000 1.416 818 W HN 0.406 nan 8.180 nan 0.000 0.521 819 D N 2.076 122.560 120.400 0.141 0.000 2.329 819 D HA 0.202 4.819 4.640 -0.038 0.000 0.232 819 D C -0.255 176.199 176.300 0.255 0.000 1.088 819 D CA -0.276 53.824 54.000 0.166 0.000 0.835 819 D CB 1.182 42.048 40.800 0.109 0.000 1.078 819 D HN 0.324 nan 8.370 nan 0.000 0.495 829 E N 0.359 120.750 120.200 0.319 0.000 2.256 829 E HA 0.536 4.863 4.350 -0.038 0.000 0.268 829 E C -1.669 175.111 176.600 0.302 0.000 0.877 829 E CA -0.657 55.911 56.400 0.280 0.000 0.757 829 E CB 1.133 30.918 29.700 0.142 0.000 1.183 829 E HN 0.461 nan 8.360 nan 0.000 0.418 830 F N 5.341 125.306 119.950 0.026 0.000 2.504 830 F HA 0.219 4.725 4.527 -0.036 0.000 0.369 830 F C -0.153 175.433 175.800 -0.356 0.000 1.082 830 F CA 0.047 57.752 58.000 -0.493 0.000 1.216 830 F CB 0.473 39.233 39.000 -0.399 0.000 1.108 830 F HN 0.551 nan 8.300 nan 0.000 0.554 831 L N 5.591 126.197 121.223 -1.029 0.000 2.808 831 L HA 0.460 4.777 4.340 -0.038 0.000 0.246 831 L C 0.597 176.902 176.870 -0.940 0.000 1.153 831 L CA 0.229 54.625 54.840 -0.740 0.000 0.956 831 L CB -0.389 41.429 42.059 -0.401 0.000 1.270 831 L HN 0.935 nan 8.230 nan 0.000 0.528 832 G N 0.616 108.353 108.800 -1.772 0.000 2.334 832 G HA2 0.001 3.938 3.960 -0.038 0.000 0.566 832 G HA3 0.001 3.938 3.960 -0.038 0.000 0.566 832 G C -1.676 172.846 174.900 -0.631 0.000 1.413 832 G CA -0.792 43.643 45.100 -1.107 0.000 0.993 832 G HN -0.001 nan 8.290 nan 0.000 0.642 833 E N -0.787 119.323 120.200 -0.150 0.000 2.293 833 E HA 0.714 5.041 4.350 -0.038 0.000 0.270 833 E C -0.983 175.636 176.600 0.031 0.000 0.879 833 E CA -1.002 55.428 56.400 0.051 0.000 0.756 833 E CB 1.822 31.670 29.700 0.247 0.000 1.208 833 E HN 0.538 nan 8.360 nan 0.000 0.428 834 I N 4.202 124.786 120.570 0.024 0.000 2.436 834 I HA 0.305 4.453 4.170 -0.038 0.000 0.289 834 I C -1.157 174.957 176.117 -0.004 0.000 1.010 834 I CA -0.931 60.374 61.300 0.009 0.000 1.098 834 I CB 1.722 39.697 38.000 -0.041 0.000 1.266 834 I HN 0.414 nan 8.210 nan 0.000 0.434 835 L N 8.405 129.631 121.223 0.005 0.000 2.316 835 L HA 0.588 4.906 4.340 -0.038 0.000 0.280 835 L C -0.952 175.907 176.870 -0.019 0.000 1.006 835 L CA -0.068 54.774 54.840 0.004 0.000 0.836 835 L CB 0.975 43.048 42.059 0.023 0.000 1.221 835 L HN 0.409 nan 8.230 nan 0.000 0.418 836 I N 4.877 125.419 120.570 -0.047 0.000 2.354 836 I HA 0.300 4.448 4.170 -0.038 0.000 0.286 836 I C -0.079 176.010 176.117 -0.047 0.000 1.007 836 I CA -0.732 60.533 61.300 -0.058 0.000 1.167 836 I CB 1.237 39.161 38.000 -0.127 0.000 1.320 836 I HN 0.472 nan 8.210 nan 0.000 0.458 837 E N 6.370 126.549 120.200 -0.034 0.000 2.366 837 E HA 0.074 4.401 4.350 -0.038 0.000 0.266 837 E C 0.837 177.389 176.600 -0.081 0.000 1.015 837 E CA 0.018 56.392 56.400 -0.045 0.000 0.906 837 E CB 1.548 31.235 29.700 -0.022 0.000 0.979 837 E HN 0.604 nan 8.360 nan 0.000 0.443 838 L N 2.463 123.605 121.223 -0.134 0.000 2.376 838 L HA -0.168 4.149 4.340 -0.038 0.000 0.219 838 L C 2.171 178.892 176.870 -0.250 0.000 1.133 838 L CA 0.742 55.393 54.840 -0.315 0.000 0.816 838 L CB -0.115 41.601 42.059 -0.572 0.000 0.933 838 L HN 0.450 nan 8.230 nan 0.000 0.449 839 E N 0.123 120.294 120.200 -0.048 0.000 2.204 839 E HA -0.161 4.166 4.350 -0.038 0.000 0.194 839 E C 1.557 178.184 176.600 0.046 0.000 0.989 839 E CA 1.552 57.995 56.400 0.071 0.000 0.824 839 E CB 0.117 29.861 29.700 0.074 0.000 0.756 839 E HN 0.413 nan 8.360 nan 0.000 0.477 840 T N -2.736 111.822 114.554 0.006 0.000 3.145 840 T HA 0.604 4.931 4.350 -0.038 0.000 0.281 840 T C 0.460 175.166 174.700 0.009 0.000 1.003 840 T CA -0.065 62.047 62.100 0.019 0.000 0.901 840 T CB 0.397 69.278 68.868 0.021 0.000 1.112 840 T HN 0.194 nan 8.240 nan 0.000 0.535 841 A N 1.534 124.339 122.820 -0.026 0.000 2.466 841 A HA 0.573 4.871 4.320 -0.038 0.000 0.238 841 A C 0.519 178.120 177.584 0.029 0.000 1.074 841 A CA -0.434 51.595 52.037 -0.012 0.000 0.774 841 A CB -0.125 18.822 19.000 -0.089 0.000 1.015 841 A HN 0.620 nan 8.150 nan 0.000 0.498 842 L N 2.298 123.561 121.223 0.066 0.000 2.382 842 L HA 0.086 4.403 4.340 -0.038 0.000 0.259 842 L C -0.093 176.871 176.870 0.156 0.000 1.291 842 L CA 0.085 54.975 54.840 0.083 0.000 1.176 842 L CB -0.555 41.503 42.059 -0.002 0.000 1.373 842 L HN 0.559 nan 8.230 nan 0.000 0.426 843 L N 2.546 123.856 121.223 0.145 0.000 2.873 843 L HA 0.068 4.385 4.340 -0.038 0.000 0.236 843 L C 0.611 177.657 176.870 0.293 0.000 1.375 843 L CA -0.135 54.825 54.840 0.199 0.000 1.239 843 L CB -0.442 41.711 42.059 0.157 0.000 1.603 843 L HN 0.558 nan 8.230 nan 0.000 0.430 844 D N -2.266 118.303 120.400 0.281 0.000 2.395 844 D HA -0.037 4.580 4.640 -0.038 0.000 0.213 844 D C 0.704 177.130 176.300 0.210 0.000 1.110 844 D CA -0.299 53.854 54.000 0.255 0.000 0.835 844 D CB 0.129 41.064 40.800 0.225 0.000 0.965 844 D HN 0.161 nan 8.370 nan 0.000 0.505 845 D N -0.066 120.482 120.400 0.246 0.000 2.983 845 D HA -0.179 4.439 4.640 -0.038 0.000 0.225 845 D C -0.777 175.516 176.300 -0.012 0.000 1.174 845 D CA 0.900 54.949 54.000 0.081 0.000 0.831 845 D CB -0.432 40.254 40.800 -0.191 0.000 1.104 845 D HN 0.364 nan 8.370 nan 0.000 0.421 846 E N -0.072 120.129 120.200 0.000 0.000 2.221 846 E HA 0.445 4.772 4.350 -0.038 0.000 0.268 846 E C -2.300 174.128 176.600 -0.285 0.000 0.933 846 E CA -1.747 54.558 56.400 -0.158 0.000 0.809 846 E CB 1.448 31.021 29.700 -0.213 0.000 1.190 846 E HN 0.131 nan 8.360 nan 0.000 0.406 847 P HA 0.228 nan 4.420 nan 0.000 0.275 847 P C -0.928 175.992 177.300 -0.632 0.000 1.227 847 P CA 0.092 62.975 63.100 -0.362 0.000 0.781 847 P CB 0.646 32.154 31.700 -0.321 0.000 0.906 848 H N 0.244 119.223 119.070 -0.151 0.000 2.895 848 H HA 0.412 4.946 4.556 -0.036 0.000 0.373 848 H C -0.868 174.281 175.328 -0.299 0.000 1.174 848 H CA -0.347 55.574 56.048 -0.212 0.000 1.144 848 H CB 1.045 30.683 29.762 -0.206 0.000 1.793 848 H HN 0.412 nan 8.280 nan 0.000 0.551 849 W N 1.841 123.107 121.300 -0.057 0.000 2.365 849 W HA 0.400 5.033 4.660 -0.046 0.000 0.316 849 W C -0.907 175.454 176.519 -0.263 0.000 1.164 849 W CA -0.308 57.010 57.345 -0.046 0.000 1.204 849 W CB 0.719 30.166 29.460 -0.021 0.000 1.213 849 W HN 0.426 nan 8.180 nan 0.000 0.539 850 Y N 1.679 122.177 120.300 0.330 0.000 2.425 850 Y HA 0.333 4.857 4.550 -0.042 0.000 0.344 850 Y C 0.138 176.140 175.900 0.170 0.000 0.969 850 Y CA -1.583 56.633 58.100 0.193 0.000 1.052 850 Y CB 1.525 40.059 38.460 0.124 0.000 1.215 850 Y HN 0.156 nan 8.280 nan 0.000 0.451 851 K N 3.347 123.886 120.400 0.231 0.000 2.322 851 K HA 0.329 4.626 4.320 -0.038 0.000 0.283 851 K C -0.762 175.909 176.600 0.118 0.000 1.042 851 K CA -0.300 56.070 56.287 0.138 0.000 0.958 851 K CB 0.650 33.197 32.500 0.080 0.000 0.984 851 K HN 0.542 nan 8.250 nan 0.000 0.473 852 L N 3.748 125.012 121.223 0.070 0.000 2.416 852 L HA 0.043 4.361 4.340 -0.038 0.000 0.272 852 L C 0.683 177.538 176.870 -0.025 0.000 1.161 852 L CA 0.104 54.942 54.840 -0.003 0.000 0.845 852 L CB 0.450 42.471 42.059 -0.063 0.000 1.119 852 L HN 0.515 nan 8.230 nan 0.000 0.464 853 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 853 Q HA 0.000 4.317 4.340 -0.038 0.000 0.214 853 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 853 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 853 Q HN 0.000 nan 8.270 nan 0.000 0.481