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 2zjp_1_K DATA FIRST_RESID 3 DATA SEQUENCE HGKAGRKLNR NSSARVALAR AQATALLREG RIQTTLTKAK ELRPFVEQLI DATA SEQUENCE TTAKGGDLHS RRLVAQDIHD KDVVRKVMDE VAPKYAERPG GYTRILRVGT DATA SEQUENCE RRGDGVTMAL IEL 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.327 175.328 -0.002 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 3 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 4 G N 1.418 110.199 108.800 -0.032 0.000 3.112 4 G HA2 0.103 4.063 3.960 0.000 0.000 0.234 4 G HA3 0.103 4.063 3.960 0.000 0.000 0.234 4 G C -0.960 173.808 174.900 -0.220 0.000 3.847 4 G CA -0.363 44.677 45.100 -0.100 0.000 0.449 4 G HN 0.302 nan 8.290 nan 0.000 0.332 5 K N 0.841 121.145 120.400 -0.161 0.000 2.593 5 K HA 0.526 4.846 4.320 0.000 0.000 0.208 5 K C 1.677 178.238 176.600 -0.065 0.000 1.051 5 K CA 0.107 56.307 56.287 -0.144 0.000 1.111 5 K CB 1.232 33.674 32.500 -0.096 0.000 0.849 5 K HN 0.507 nan 8.250 nan 0.000 0.479 6 A N 1.530 124.317 122.820 -0.055 0.000 3.297 6 A HA 0.312 4.632 4.320 0.000 0.000 0.150 6 A C 0.919 178.484 177.584 -0.032 0.000 0.871 6 A CA 1.124 53.141 52.037 -0.033 0.000 1.148 6 A CB -0.530 18.452 19.000 -0.030 0.000 0.882 6 A HN 0.402 nan 8.150 nan 0.000 0.534 7 G N -2.117 106.665 108.800 -0.029 0.000 2.681 7 G HA2 0.480 4.440 3.960 0.000 0.000 0.210 7 G HA3 0.480 4.440 3.960 0.000 0.000 0.210 7 G C -0.554 174.333 174.900 -0.021 0.000 3.399 7 G CA -0.128 44.958 45.100 -0.025 0.000 0.649 7 G HN 0.648 nan 8.290 nan 0.000 0.428 8 R N -0.374 120.111 120.500 -0.025 0.000 3.616 8 R HA 0.535 4.875 4.340 0.000 0.000 0.259 8 R C -1.169 175.113 176.300 -0.030 0.000 0.945 8 R CA -0.442 55.642 56.100 -0.026 0.000 0.783 8 R CB 0.650 30.934 30.300 -0.026 0.000 1.716 8 R HN 0.476 nan 8.270 nan 0.000 0.411 9 K N 0.480 120.859 120.400 -0.036 0.000 2.578 9 K HA 0.627 4.947 4.320 0.000 0.000 0.269 9 K C -1.168 175.406 176.600 -0.043 0.000 0.941 9 K CA -0.628 55.637 56.287 -0.038 0.000 0.847 9 K CB 2.419 34.897 32.500 -0.038 0.000 1.397 9 K HN 0.343 nan 8.250 nan 0.000 0.422 10 L N 0.707 121.907 121.223 -0.038 0.000 2.816 10 L HA 0.462 4.802 4.340 0.000 0.000 0.262 10 L C -0.565 176.285 176.870 -0.033 0.000 1.106 10 L CA -0.684 54.133 54.840 -0.040 0.000 0.973 10 L CB 2.127 44.165 42.059 -0.035 0.000 1.570 10 L HN 0.960 nan 8.230 nan 0.000 0.379 11 N N -1.081 117.601 118.700 -0.031 0.000 2.804 11 N HA 0.026 4.766 4.740 0.000 0.000 0.190 11 N C -0.640 174.855 175.510 -0.025 0.000 1.303 11 N CA -0.358 52.676 53.050 -0.026 0.000 2.109 11 N CB 0.510 38.982 38.487 -0.025 0.000 1.106 11 N HN 0.510 nan 8.380 nan 0.000 0.740 12 R N 0.580 121.063 120.500 -0.028 0.000 2.844 12 R HA 0.365 4.705 4.340 0.000 0.000 0.264 12 R C 0.399 176.683 176.300 -0.027 0.000 1.077 12 R CA -0.705 55.379 56.100 -0.027 0.000 0.953 12 R CB 0.547 30.828 30.300 -0.032 0.000 1.272 12 R HN 0.071 nan 8.270 nan 0.000 0.447 13 N N 0.122 118.807 118.700 -0.025 0.000 2.091 13 N HA -0.116 4.624 4.740 0.000 0.000 0.229 13 N C 0.817 176.312 175.510 -0.026 0.000 1.250 13 N CA 0.944 53.980 53.050 -0.023 0.000 0.958 13 N CB -0.260 38.215 38.487 -0.019 0.000 1.057 13 N HN 0.498 nan 8.380 nan 0.000 0.408 14 S N -0.946 114.739 115.700 -0.025 0.000 2.731 14 S HA 0.018 4.488 4.470 0.000 0.000 0.244 14 S C 2.161 176.743 174.600 -0.031 0.000 1.084 14 S CA 0.462 58.646 58.200 -0.027 0.000 0.877 14 S CB -0.658 62.531 63.200 -0.019 0.000 0.798 14 S HN 0.625 nan 8.310 nan 0.000 0.496 15 S N 2.718 118.402 115.700 -0.026 0.000 2.387 15 S HA 0.206 4.676 4.470 0.000 0.000 0.226 15 S C 2.157 176.735 174.600 -0.036 0.000 1.026 15 S CA 0.822 59.007 58.200 -0.026 0.000 0.972 15 S CB -1.012 62.176 63.200 -0.020 0.000 0.814 15 S HN 0.823 nan 8.310 nan 0.000 0.477 16 A N 2.404 125.201 122.820 -0.037 0.000 1.865 16 A HA -0.003 4.317 4.320 0.000 0.000 0.217 16 A C 2.047 179.595 177.584 -0.059 0.000 1.191 16 A CA 1.645 53.656 52.037 -0.043 0.000 0.623 16 A CB -0.779 18.198 19.000 -0.037 0.000 0.826 16 A HN 0.440 nan 8.150 nan 0.000 0.444 17 R N -0.668 119.792 120.500 -0.066 0.000 4.806 17 R HA 0.256 4.596 4.340 0.000 0.000 0.194 17 R C -0.064 176.158 176.300 -0.131 0.000 2.211 17 R CA 0.645 56.688 56.100 -0.096 0.000 1.801 17 R CB -0.573 29.675 30.300 -0.086 0.000 1.251 17 R HN 0.259 nan 8.270 nan 0.000 0.747 18 V N -2.233 117.609 119.914 -0.119 0.000 3.236 18 V HA 0.100 4.220 4.120 0.000 0.000 0.254 18 V C 1.044 177.093 176.094 -0.076 0.000 1.761 18 V CA 0.684 62.912 62.300 -0.121 0.000 1.017 18 V CB 0.382 32.168 31.823 -0.061 0.000 0.911 18 V HN 0.388 nan 8.190 nan 0.000 0.374 19 A N -0.154 122.627 122.820 -0.065 0.000 1.903 19 A HA 0.089 4.409 4.320 0.000 0.000 0.213 19 A C 1.748 179.305 177.584 -0.047 0.000 1.185 19 A CA 1.829 53.836 52.037 -0.049 0.000 0.628 19 A CB -0.123 18.848 19.000 -0.049 0.000 0.830 19 A HN 0.395 nan 8.150 nan 0.000 0.446 20 L N -0.024 121.158 121.223 -0.068 0.000 1.925 20 L HA 0.068 4.408 4.340 0.000 0.000 0.214 20 L C 2.660 179.479 176.870 -0.084 0.000 1.091 20 L CA 2.362 57.163 54.840 -0.065 0.000 0.768 20 L CB -1.090 40.922 42.059 -0.078 0.000 0.887 20 L HN 0.335 nan 8.230 nan 0.000 0.433 21 A N -0.500 122.199 122.820 -0.202 0.000 2.001 21 A HA -0.361 3.959 4.320 0.000 0.000 0.224 21 A C 2.403 179.907 177.584 -0.133 0.000 1.203 21 A CA 2.625 54.422 52.037 -0.401 0.000 0.667 21 A CB -0.859 17.577 19.000 -0.940 0.000 0.823 21 A HN 0.625 nan 8.150 nan 0.000 0.473 22 R N -1.191 119.311 120.500 0.003 0.000 2.055 22 R HA 0.039 4.379 4.340 0.000 0.000 0.228 22 R C 2.693 179.135 176.300 0.236 0.000 1.143 22 R CA 1.142 57.429 56.100 0.313 0.000 0.945 22 R CB -0.579 29.866 30.300 0.242 0.000 0.841 22 R HN 0.519 nan 8.270 nan 0.000 0.429 23 A N 1.398 124.283 122.820 0.108 0.000 1.869 23 A HA -0.303 4.017 4.320 0.000 0.000 0.218 23 A C 2.076 179.714 177.584 0.091 0.000 1.203 23 A CA 1.770 53.853 52.037 0.076 0.000 0.638 23 A CB -0.848 18.169 19.000 0.028 0.000 0.831 23 A HN 0.404 nan 8.150 nan 0.000 0.450 24 Q N -1.083 118.766 119.800 0.081 0.000 2.217 24 Q HA -0.228 4.112 4.340 0.000 0.000 0.209 24 Q C 2.367 178.443 176.000 0.127 0.000 0.988 24 Q CA 1.490 57.342 55.803 0.083 0.000 0.878 24 Q CB -0.394 28.379 28.738 0.059 0.000 0.909 24 Q HN 0.747 nan 8.270 nan 0.000 0.424 25 A N 0.297 123.248 122.820 0.218 0.000 1.874 25 A HA -0.128 4.192 4.320 0.000 0.000 0.214 25 A C 2.218 179.849 177.584 0.077 0.000 1.189 25 A CA 1.578 53.714 52.037 0.164 0.000 0.615 25 A CB -0.805 18.292 19.000 0.162 0.000 0.830 25 A HN 0.325 nan 8.150 nan 0.000 0.443 26 T N 0.964 115.573 114.554 0.092 0.000 2.516 26 T HA -0.209 4.141 4.350 0.000 0.000 0.261 26 T C 2.234 176.960 174.700 0.043 0.000 1.130 26 T CA 2.406 64.542 62.100 0.062 0.000 1.193 26 T CB -0.927 67.989 68.868 0.079 0.000 0.864 26 T HN 0.657 nan 8.240 nan 0.000 0.410 27 A N 1.413 124.259 122.820 0.043 0.000 1.884 27 A HA -0.069 4.251 4.320 0.000 0.000 0.219 27 A C 2.203 179.801 177.584 0.024 0.000 1.197 27 A CA 1.584 53.639 52.037 0.029 0.000 0.637 27 A CB -1.115 17.900 19.000 0.026 0.000 0.827 27 A HN 0.541 nan 8.150 nan 0.000 0.450 28 L N -0.687 120.552 121.223 0.027 0.000 2.721 28 L HA 0.012 4.352 4.340 0.000 0.000 0.241 28 L C 1.277 178.157 176.870 0.015 0.000 1.168 28 L CA 0.727 55.577 54.840 0.016 0.000 0.866 28 L CB -0.226 41.843 42.059 0.017 0.000 0.996 28 L HN 0.474 nan 8.230 nan 0.000 0.451 29 L N -1.538 119.698 121.223 0.021 0.000 2.653 29 L HA 0.058 4.398 4.340 0.000 0.000 0.230 29 L C 2.269 179.151 176.870 0.021 0.000 1.055 29 L CA 0.060 54.914 54.840 0.023 0.000 0.880 29 L CB 0.039 42.108 42.059 0.016 0.000 1.195 29 L HN 0.151 nan 8.230 nan 0.000 0.492 30 R N 0.942 121.454 120.500 0.019 0.000 2.240 30 R HA 0.003 4.343 4.340 0.000 0.000 0.203 30 R C 0.141 176.449 176.300 0.013 0.000 1.011 30 R CA 0.836 56.946 56.100 0.016 0.000 1.007 30 R CB 0.480 30.791 30.300 0.018 0.000 0.911 30 R HN 0.288 nan 8.270 nan 0.000 0.468 31 E N -1.067 119.140 120.200 0.013 0.000 4.017 31 E HA 0.141 4.491 4.350 0.000 0.000 0.205 31 E C 0.362 176.965 176.600 0.006 0.000 1.054 31 E CA 0.183 56.589 56.400 0.009 0.000 1.398 31 E CB 1.199 30.904 29.700 0.008 0.000 1.164 31 E HN 0.403 nan 8.360 nan 0.000 0.445 32 G N 3.135 111.940 108.800 0.008 0.000 2.815 32 G HA2 -0.395 3.565 3.960 0.000 0.000 0.239 32 G HA3 -0.395 3.565 3.960 0.000 0.000 0.239 32 G C 0.697 175.587 174.900 -0.017 0.000 1.052 32 G CA 1.972 47.074 45.100 0.002 0.000 0.774 32 G HN 0.456 nan 8.290 nan 0.000 0.645 33 R N -0.553 119.939 120.500 -0.013 0.000 2.594 33 R HA 0.586 4.926 4.340 0.000 0.000 0.265 33 R C -0.965 175.330 176.300 -0.009 0.000 1.070 33 R CA -0.604 55.484 56.100 -0.020 0.000 0.909 33 R CB 0.904 31.192 30.300 -0.021 0.000 1.243 33 R HN 0.692 nan 8.270 nan 0.000 0.455 34 I N -0.492 120.072 120.570 -0.010 0.000 2.934 34 I HA 0.517 4.687 4.170 0.000 0.000 0.306 34 I C -0.966 175.148 176.117 -0.005 0.000 1.110 34 I CA -1.240 60.058 61.300 -0.004 0.000 1.019 34 I CB 2.333 40.334 38.000 0.002 0.000 1.227 34 I HN 0.780 nan 8.210 nan 0.000 0.434 35 Q N 2.787 122.586 119.800 -0.003 0.000 2.274 35 Q HA 0.754 5.094 4.340 0.000 0.000 0.260 35 Q C -1.087 174.911 176.000 -0.003 0.000 0.974 35 Q CA -0.290 55.511 55.803 -0.004 0.000 0.876 35 Q CB 2.318 31.055 28.738 -0.003 0.000 1.297 35 Q HN 0.886 nan 8.270 nan 0.000 0.446 36 T N 0.384 114.935 114.554 -0.004 0.000 2.637 36 T HA 0.365 4.715 4.350 0.000 0.000 0.303 36 T C -1.148 173.549 174.700 -0.006 0.000 1.288 36 T CA -0.042 62.055 62.100 -0.004 0.000 1.040 36 T CB 1.075 69.941 68.868 -0.003 0.000 1.644 36 T HN 0.841 nan 8.240 nan 0.000 0.480 37 T N 1.569 116.119 114.554 -0.007 0.000 2.901 37 T HA 0.331 4.681 4.350 0.000 0.000 0.301 37 T C 1.508 176.203 174.700 -0.008 0.000 1.012 37 T CA -0.228 61.867 62.100 -0.008 0.000 1.135 37 T CB 0.759 69.621 68.868 -0.010 0.000 0.936 37 T HN 0.526 nan 8.240 nan 0.000 0.539 38 L N 3.303 124.521 121.223 -0.007 0.000 1.971 38 L HA -0.038 4.302 4.340 0.000 0.000 0.215 38 L C 2.558 179.423 176.870 -0.008 0.000 1.072 38 L CA 2.298 57.134 54.840 -0.007 0.000 0.758 38 L CB -1.587 40.468 42.059 -0.006 0.000 0.889 38 L HN 0.925 nan 8.230 nan 0.000 0.433 39 T N -0.077 114.471 114.554 -0.010 0.000 2.580 39 T HA -0.248 4.102 4.350 0.000 0.000 0.265 39 T C 1.853 176.545 174.700 -0.013 0.000 1.063 39 T CA 2.111 64.204 62.100 -0.012 0.000 1.170 39 T CB -0.221 68.639 68.868 -0.013 0.000 0.863 39 T HN 0.357 nan 8.240 nan 0.000 0.418 40 K N 0.697 121.088 120.400 -0.015 0.000 2.049 40 K HA -0.264 4.056 4.320 0.000 0.000 0.219 40 K C 2.524 179.117 176.600 -0.011 0.000 1.056 40 K CA 1.667 57.944 56.287 -0.017 0.000 0.946 40 K CB -0.573 31.918 32.500 -0.016 0.000 0.723 40 K HN 0.362 nan 8.250 nan 0.000 0.453 41 A N 1.854 124.670 122.820 -0.007 0.000 1.927 41 A HA -0.262 4.058 4.320 0.000 0.000 0.220 41 A C 1.960 179.544 177.584 -0.001 0.000 1.185 41 A CA 1.947 53.983 52.037 -0.002 0.000 0.639 41 A CB -0.449 18.548 19.000 -0.005 0.000 0.820 41 A HN 0.277 nan 8.150 nan 0.000 0.451 42 K N -0.647 119.750 120.400 -0.005 0.000 2.044 42 K HA -0.234 4.086 4.320 0.000 0.000 0.210 42 K C 2.112 178.711 176.600 -0.002 0.000 1.049 42 K CA 1.467 57.752 56.287 -0.005 0.000 0.927 42 K CB -0.306 32.189 32.500 -0.008 0.000 0.713 42 K HN 0.667 nan 8.250 nan 0.000 0.443 43 E N 1.714 121.908 120.200 -0.009 0.000 2.021 43 E HA -0.233 4.117 4.350 0.000 0.000 0.200 43 E C 2.128 178.733 176.600 0.008 0.000 1.015 43 E CA 1.362 57.752 56.400 -0.017 0.000 0.824 43 E CB -0.371 29.304 29.700 -0.042 0.000 0.762 43 E HN 0.150 nan 8.360 nan 0.000 0.454 44 L N 1.781 123.017 121.223 0.021 0.000 2.010 44 L HA -0.277 4.063 4.340 0.000 0.000 0.219 44 L C 2.806 179.749 176.870 0.121 0.000 1.077 44 L CA 2.830 57.724 54.840 0.090 0.000 0.773 44 L CB -0.869 41.235 42.059 0.076 0.000 0.892 44 L HN 0.221 nan 8.230 nan 0.000 0.436 45 R N 0.121 120.655 120.500 0.057 0.000 2.271 45 R HA -0.252 4.088 4.340 0.000 0.000 0.235 45 R C -0.580 175.745 176.300 0.042 0.000 1.112 45 R CA 3.292 59.412 56.100 0.032 0.000 0.886 45 R CB -1.893 28.412 30.300 0.009 0.000 0.934 45 R HN 0.457 nan 8.270 nan 0.000 0.420 46 P HA -0.176 nan 4.420 nan 0.000 0.216 46 P C 1.419 178.784 177.300 0.108 0.000 1.153 46 P CA 1.337 64.471 63.100 0.057 0.000 0.844 46 P CB -0.373 31.359 31.700 0.052 0.000 0.787 47 F N 1.681 121.619 119.950 -0.020 0.000 2.008 47 F HA -0.233 4.293 4.527 0.000 0.000 0.297 47 F C 2.354 178.144 175.800 -0.017 0.000 1.156 47 F CA 1.654 59.645 58.000 -0.016 0.000 1.191 47 F CB -1.386 37.608 39.000 -0.011 0.000 0.955 47 F HN -0.239 nan 8.300 nan 0.000 0.497 48 V N 0.972 120.856 119.914 -0.051 0.000 2.231 48 V HA -0.352 3.768 4.120 0.000 0.000 0.248 48 V C 2.363 178.352 176.094 -0.175 0.000 1.054 48 V CA 2.695 64.861 62.300 -0.223 0.000 1.015 48 V CB -0.660 31.146 31.823 -0.028 0.000 0.638 48 V HN 0.581 nan 8.190 nan 0.000 0.444 49 E N -0.807 119.338 120.200 -0.092 0.000 2.068 49 E HA -0.379 3.971 4.350 0.000 0.000 0.207 49 E C 2.251 178.787 176.600 -0.107 0.000 1.032 49 E CA 2.305 58.645 56.400 -0.099 0.000 0.839 49 E CB -0.295 29.363 29.700 -0.069 0.000 0.758 49 E HN 0.722 nan 8.360 nan 0.000 0.457 50 Q N 0.183 119.926 119.800 -0.096 0.000 1.998 50 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 50 Q C 2.384 178.298 176.000 -0.144 0.000 1.002 50 Q CA 1.577 57.322 55.803 -0.096 0.000 0.858 50 Q CB -0.302 28.391 28.738 -0.074 0.000 0.932 50 Q HN 0.168 nan 8.270 nan 0.000 0.416 51 L N 0.975 122.044 121.223 -0.257 0.000 2.034 51 L HA -0.256 4.084 4.340 0.000 0.000 0.217 51 L C 2.235 179.019 176.870 -0.143 0.000 1.077 51 L CA 1.928 56.610 54.840 -0.263 0.000 0.769 51 L CB -0.682 41.125 42.059 -0.421 0.000 0.890 51 L HN 0.478 nan 8.230 nan 0.000 0.435 52 I N -4.514 115.991 120.570 -0.107 0.000 2.454 52 I HA -0.219 3.951 4.170 0.000 0.000 0.254 52 I C 1.875 177.984 176.117 -0.012 0.000 1.156 52 I CA 1.895 63.177 61.300 -0.030 0.000 1.433 52 I CB -0.908 37.087 38.000 -0.008 0.000 1.082 52 I HN 0.129 nan 8.210 nan 0.000 0.432 53 T N 0.402 114.932 114.554 -0.040 0.000 3.014 53 T HA -0.025 4.325 4.350 0.000 0.000 0.263 53 T C 1.804 176.490 174.700 -0.025 0.000 1.078 53 T CA 1.580 63.667 62.100 -0.022 0.000 1.135 53 T CB -0.208 68.643 68.868 -0.028 0.000 0.895 53 T HN 0.446 nan 8.240 nan 0.000 0.480 54 T N 2.253 116.777 114.554 -0.050 0.000 2.701 54 T HA 0.014 4.364 4.350 0.000 0.000 0.263 54 T C 2.461 177.136 174.700 -0.043 0.000 1.040 54 T CA 1.158 63.225 62.100 -0.056 0.000 1.147 54 T CB -0.580 68.235 68.868 -0.088 0.000 0.865 54 T HN 0.399 nan 8.240 nan 0.000 0.426 55 A N 1.346 124.141 122.820 -0.042 0.000 2.084 55 A HA -0.104 4.216 4.320 0.000 0.000 0.221 55 A C 1.754 179.337 177.584 -0.002 0.000 1.161 55 A CA 1.329 53.351 52.037 -0.025 0.000 0.653 55 A CB -0.646 18.342 19.000 -0.019 0.000 0.802 55 A HN 0.483 nan 8.150 nan 0.000 0.457 56 K N 0.159 120.564 120.400 0.008 0.000 3.256 56 K HA 0.122 4.442 4.320 0.000 0.000 0.285 56 K C 0.803 177.414 176.600 0.018 0.000 1.086 56 K CA 0.557 56.858 56.287 0.024 0.000 1.125 56 K CB -0.895 31.626 32.500 0.034 0.000 1.292 56 K HN 0.349 nan 8.250 nan 0.000 0.312 57 G N -1.001 107.808 108.800 0.014 0.000 3.155 57 G HA2 0.112 4.072 3.960 0.000 0.000 0.193 57 G HA3 0.112 4.072 3.960 0.000 0.000 0.193 57 G C 0.808 175.719 174.900 0.019 0.000 1.215 57 G CA 0.164 45.275 45.100 0.019 0.000 0.917 57 G HN 0.469 nan 8.290 nan 0.000 0.756 58 G N 1.155 109.963 108.800 0.014 0.000 2.238 58 G HA2 -0.325 3.635 3.960 0.000 0.000 0.270 58 G HA3 -0.325 3.635 3.960 0.000 0.000 0.270 58 G C 0.207 175.117 174.900 0.017 0.000 0.977 58 G CA 0.816 45.923 45.100 0.012 0.000 0.639 58 G HN 0.825 nan 8.290 nan 0.000 0.544 59 D N 0.507 120.924 120.400 0.028 0.000 2.210 59 D HA 0.411 5.051 4.640 0.000 0.000 0.249 59 D C 1.499 177.832 176.300 0.054 0.000 1.062 59 D CA -0.606 53.417 54.000 0.040 0.000 0.891 59 D CB 1.860 42.692 40.800 0.053 0.000 1.186 59 D HN 0.032 nan 8.370 nan 0.000 0.432 60 L N 2.086 123.338 121.223 0.049 0.000 2.011 60 L HA -0.332 4.008 4.340 0.000 0.000 0.225 60 L C 2.228 179.153 176.870 0.093 0.000 1.084 60 L CA 2.244 57.116 54.840 0.052 0.000 0.791 60 L CB -1.180 40.906 42.059 0.045 0.000 0.898 60 L HN 0.700 nan 8.230 nan 0.000 0.440 61 H N -0.692 118.372 119.070 -0.009 0.000 2.314 61 H HA -0.242 4.314 4.556 0.000 0.000 0.288 61 H C 2.434 177.754 175.328 -0.014 0.000 1.091 61 H CA 2.388 58.430 56.048 -0.010 0.000 1.155 61 H CB -0.793 28.965 29.762 -0.008 0.000 1.362 61 H HN 0.449 nan 8.280 nan 0.000 0.530 62 S N -0.204 115.522 115.700 0.043 0.000 2.387 62 S HA -0.242 4.228 4.470 0.000 0.000 0.230 62 S C 2.212 176.775 174.600 -0.062 0.000 1.035 62 S CA 1.519 59.681 58.200 -0.064 0.000 1.014 62 S CB -0.340 62.854 63.200 -0.010 0.000 0.836 62 S HN 0.476 nan 8.310 nan 0.000 0.466 63 R N 1.038 121.526 120.500 -0.019 0.000 2.096 63 R HA -0.038 4.302 4.340 0.000 0.000 0.235 63 R C 2.259 178.530 176.300 -0.048 0.000 1.127 63 R CA 1.290 57.374 56.100 -0.027 0.000 0.968 63 R CB -0.115 30.181 30.300 -0.006 0.000 0.861 63 R HN 0.310 nan 8.270 nan 0.000 0.440 64 R N 0.103 120.576 120.500 -0.045 0.000 2.148 64 R HA -0.012 4.328 4.340 0.000 0.000 0.223 64 R C 2.181 178.416 176.300 -0.108 0.000 1.088 64 R CA 0.839 56.905 56.100 -0.057 0.000 0.985 64 R CB -0.074 30.222 30.300 -0.007 0.000 0.880 64 R HN 0.310 nan 8.270 nan 0.000 0.451 65 L N 0.141 121.263 121.223 -0.169 0.000 2.313 65 L HA -0.029 4.311 4.340 0.000 0.000 0.214 65 L C 1.726 178.514 176.870 -0.137 0.000 1.119 65 L CA 0.529 55.258 54.840 -0.186 0.000 0.809 65 L CB 0.130 42.028 42.059 -0.269 0.000 0.933 65 L HN -0.010 nan 8.230 nan 0.000 0.449 66 V N -0.431 119.411 119.914 -0.120 0.000 3.608 66 V HA 0.081 4.201 4.120 0.000 0.000 0.269 66 V C 2.319 178.340 176.094 -0.121 0.000 1.245 66 V CA 0.940 63.172 62.300 -0.114 0.000 1.138 66 V CB 0.152 31.918 31.823 -0.094 0.000 0.841 66 V HN 0.362 nan 8.190 nan 0.000 0.451 67 A N -0.495 122.251 122.820 -0.123 0.000 2.168 67 A HA -0.126 4.194 4.320 0.000 0.000 0.215 67 A C 2.116 179.553 177.584 -0.245 0.000 1.152 67 A CA 1.019 52.968 52.037 -0.147 0.000 0.716 67 A CB -0.146 18.792 19.000 -0.104 0.000 0.794 67 A HN 0.602 nan 8.150 nan 0.000 0.465 68 Q N -0.267 119.411 119.800 -0.204 0.000 2.036 68 Q HA -0.081 4.259 4.340 0.000 0.000 0.195 68 Q C 0.746 176.580 176.000 -0.277 0.000 0.971 68 Q CA 1.226 56.895 55.803 -0.225 0.000 0.826 68 Q CB -0.121 28.563 28.738 -0.091 0.000 0.896 68 Q HN 0.564 nan 8.270 nan 0.000 0.449 69 D N -0.033 120.305 120.400 -0.104 0.000 2.349 69 D HA 0.033 4.673 4.640 0.000 0.000 0.224 69 D C 0.121 176.450 176.300 0.048 0.000 1.029 69 D CA 0.614 54.644 54.000 0.051 0.000 0.879 69 D CB 0.648 41.479 40.800 0.053 0.000 0.906 69 D HN 0.137 nan 8.370 nan 0.000 0.528 70 I N 1.251 121.769 120.570 -0.087 0.000 2.623 70 I HA 0.079 4.249 4.170 0.000 0.000 0.275 70 I C 0.345 176.425 176.117 -0.061 0.000 1.108 70 I CA -0.511 60.784 61.300 -0.009 0.000 1.120 70 I CB 0.772 38.752 38.000 -0.035 0.000 1.249 70 I HN -0.197 nan 8.210 nan 0.000 0.500 71 H N 1.099 120.180 119.070 0.019 0.000 2.521 71 H HA -0.029 4.527 4.556 -0.000 0.000 0.286 71 H C 0.499 175.833 175.328 0.010 0.000 1.034 71 H CA 0.744 56.801 56.048 0.014 0.000 1.278 71 H CB 0.043 29.816 29.762 0.018 0.000 1.386 71 H HN 0.380 nan 8.280 nan 0.000 0.567 72 D N 0.731 121.196 120.400 0.108 0.000 2.411 72 D HA 0.040 4.680 4.640 0.000 0.000 0.225 72 D C 0.579 176.898 176.300 0.030 0.000 1.156 72 D CA -0.162 53.876 54.000 0.063 0.000 0.874 72 D CB 0.476 41.309 40.800 0.056 0.000 1.034 72 D HN 0.149 nan 8.370 nan 0.000 0.502 73 K N 2.297 122.711 120.400 0.024 0.000 2.049 73 K HA -0.227 4.093 4.320 0.000 0.000 0.219 73 K C 1.098 177.703 176.600 0.008 0.000 1.056 73 K CA 1.519 57.813 56.287 0.011 0.000 0.946 73 K CB 0.001 32.508 32.500 0.012 0.000 0.723 73 K HN 0.497 nan 8.250 nan 0.000 0.453 74 D N 0.651 121.058 120.400 0.012 0.000 2.133 74 D HA -0.142 4.498 4.640 0.000 0.000 0.195 74 D C 2.114 178.418 176.300 0.007 0.000 0.997 74 D CA 1.303 55.308 54.000 0.009 0.000 0.840 74 D CB -0.217 40.589 40.800 0.010 0.000 0.947 74 D HN 0.019 nan 8.370 nan 0.000 0.452 75 V N 1.146 121.067 119.914 0.012 0.000 2.261 75 V HA -0.200 3.920 4.120 0.000 0.000 0.246 75 V C 2.608 178.704 176.094 0.003 0.000 1.047 75 V CA 1.320 63.626 62.300 0.011 0.000 1.015 75 V CB -0.713 31.123 31.823 0.021 0.000 0.642 75 V HN 0.066 nan 8.190 nan 0.000 0.446 76 V N -0.118 119.794 119.914 -0.003 0.000 2.392 76 V HA -0.310 3.810 4.120 0.000 0.000 0.249 76 V C 2.666 178.754 176.094 -0.011 0.000 1.059 76 V CA 2.351 64.642 62.300 -0.015 0.000 1.051 76 V CB -0.519 31.289 31.823 -0.026 0.000 0.658 76 V HN 0.481 nan 8.190 nan 0.000 0.455 77 R N -0.325 120.171 120.500 -0.006 0.000 2.073 77 R HA -0.187 4.153 4.340 0.000 0.000 0.234 77 R C 2.521 178.817 176.300 -0.006 0.000 1.134 77 R CA 2.086 58.182 56.100 -0.006 0.000 0.952 77 R CB -0.390 29.909 30.300 -0.003 0.000 0.850 77 R HN 0.546 nan 8.270 nan 0.000 0.433 78 K N 0.526 120.923 120.400 -0.004 0.000 2.032 78 K HA -0.144 4.176 4.320 0.000 0.000 0.209 78 K C 2.003 178.600 176.600 -0.005 0.000 1.048 78 K CA 1.669 57.953 56.287 -0.005 0.000 0.927 78 K CB -0.283 32.217 32.500 -0.000 0.000 0.712 78 K HN 0.125 nan 8.250 nan 0.000 0.441 79 V N 0.786 120.701 119.914 0.001 0.000 2.343 79 V HA -0.225 3.895 4.120 0.000 0.000 0.247 79 V C 2.229 178.326 176.094 0.006 0.000 1.051 79 V CA 2.004 64.310 62.300 0.009 0.000 1.036 79 V CB -0.223 31.602 31.823 0.004 0.000 0.654 79 V HN 0.444 nan 8.190 nan 0.000 0.451 80 M N 0.134 119.732 119.600 -0.003 0.000 2.200 80 M HA -0.043 4.437 4.480 0.000 0.000 0.265 80 M C 1.538 177.835 176.300 -0.006 0.000 1.066 80 M CA 2.097 57.394 55.300 -0.005 0.000 1.127 80 M CB -0.357 32.238 32.600 -0.009 0.000 1.379 80 M HN 0.477 nan 8.290 nan 0.000 0.420 81 D N -1.770 118.624 120.400 -0.010 0.000 2.455 81 D HA 0.040 4.680 4.640 0.000 0.000 0.228 81 D C 1.477 177.762 176.300 -0.024 0.000 1.070 81 D CA 0.452 54.444 54.000 -0.014 0.000 0.881 81 D CB 0.251 41.044 40.800 -0.012 0.000 1.087 81 D HN 0.417 nan 8.370 nan 0.000 0.498 82 E N 0.808 120.991 120.200 -0.029 0.000 2.045 82 E HA -0.041 4.309 4.350 0.000 0.000 0.195 82 E C 2.118 178.669 176.600 -0.083 0.000 0.953 82 E CA 0.183 56.554 56.400 -0.048 0.000 0.859 82 E CB 0.078 29.753 29.700 -0.041 0.000 0.854 82 E HN -0.079 nan 8.360 nan 0.000 0.471 83 V N 1.745 121.607 119.914 -0.085 0.000 2.215 83 V HA -0.326 3.794 4.120 0.000 0.000 0.246 83 V C 2.218 178.235 176.094 -0.127 0.000 1.047 83 V CA 2.784 64.989 62.300 -0.158 0.000 0.999 83 V CB -0.905 30.905 31.823 -0.022 0.000 0.635 83 V HN 0.408 nan 8.190 nan 0.000 0.450 84 A N 0.617 123.452 122.820 0.024 0.000 1.944 84 A HA -0.251 4.069 4.320 0.000 0.000 0.222 84 A C 0.687 178.295 177.584 0.039 0.000 1.237 84 A CA 2.916 55.002 52.037 0.081 0.000 0.668 84 A CB -2.463 16.565 19.000 0.046 0.000 0.830 84 A HN 0.663 nan 8.150 nan 0.000 0.471 85 P HA -0.157 nan 4.420 nan 0.000 0.211 85 P C 1.321 178.594 177.300 -0.045 0.000 1.179 85 P CA 1.597 64.684 63.100 -0.021 0.000 0.910 85 P CB -0.161 31.519 31.700 -0.035 0.000 0.785 86 K N -1.044 119.281 120.400 -0.125 0.000 2.049 86 K HA -0.245 4.075 4.320 0.000 0.000 0.219 86 K C 2.131 178.641 176.600 -0.150 0.000 1.056 86 K CA 2.097 58.266 56.287 -0.197 0.000 0.946 86 K CB -1.134 31.151 32.500 -0.357 0.000 0.723 86 K HN 0.177 nan 8.250 nan 0.000 0.453 87 Y N 0.732 121.041 120.300 0.015 0.000 2.651 87 Y HA -0.125 4.425 4.550 0.000 0.000 0.296 87 Y C 2.216 178.113 175.900 -0.004 0.000 1.150 87 Y CA 0.245 58.351 58.100 0.010 0.000 1.348 87 Y CB -1.084 37.401 38.460 0.042 0.000 0.983 87 Y HN 0.165 nan 8.280 nan 0.000 0.555 88 A N 0.781 123.663 122.820 0.103 0.000 1.920 88 A HA -0.404 3.916 4.320 0.000 0.000 0.229 88 A C 2.120 179.736 177.584 0.052 0.000 1.516 88 A CA 2.691 54.764 52.037 0.060 0.000 0.714 88 A CB -0.912 18.101 19.000 0.022 0.000 0.845 88 A HN 0.604 nan 8.150 nan 0.000 0.493 89 E N -0.361 119.863 120.200 0.040 0.000 2.347 89 E HA -0.080 4.270 4.350 0.000 0.000 0.196 89 E C 0.786 177.401 176.600 0.025 0.000 1.008 89 E CA 0.589 57.002 56.400 0.023 0.000 0.852 89 E CB -0.114 29.588 29.700 0.005 0.000 0.783 89 E HN 0.843 nan 8.360 nan 0.000 0.505 90 R N 1.374 121.904 120.500 0.051 0.000 2.265 90 R HA 0.280 4.620 4.340 0.000 0.000 0.319 90 R C -2.593 173.720 176.300 0.023 0.000 1.006 90 R CA -2.071 54.047 56.100 0.030 0.000 0.880 90 R CB 0.333 30.655 30.300 0.037 0.000 1.077 90 R HN -0.329 nan 8.270 nan 0.000 0.454 91 P HA -0.036 nan 4.420 nan 0.000 0.191 91 P C 0.049 177.341 177.300 -0.013 0.000 1.337 91 P CA 0.920 64.019 63.100 -0.001 0.000 0.945 91 P CB -0.313 31.384 31.700 -0.004 0.000 1.664 92 G N 1.231 110.021 108.800 -0.017 0.000 2.246 92 G HA2 -0.030 3.930 3.960 0.000 0.000 0.227 92 G HA3 -0.030 3.930 3.960 0.000 0.000 0.227 92 G C 0.692 175.553 174.900 -0.065 0.000 0.404 92 G CA 0.195 45.261 45.100 -0.056 0.000 1.034 92 G HN 0.630 nan 8.290 nan 0.000 0.425 93 G N 0.849 109.600 108.800 -0.082 0.000 5.609 93 G HA2 0.339 4.299 3.960 0.000 0.000 0.195 93 G HA3 0.339 4.299 3.960 0.000 0.000 0.195 93 G C -0.570 174.335 174.900 0.008 0.000 0.749 93 G CA -0.386 44.691 45.100 -0.039 0.000 0.662 93 G HN 0.788 nan 8.290 nan 0.000 0.288 94 Y N 1.587 121.722 120.300 -0.275 0.000 2.402 94 Y HA 0.728 5.278 4.550 -0.000 0.000 0.332 94 Y C -0.498 175.268 175.900 -0.223 0.000 0.960 94 Y CA -0.946 57.003 58.100 -0.251 0.000 1.228 94 Y CB 1.782 40.045 38.460 -0.329 0.000 1.120 94 Y HN 0.060 nan 8.280 nan 0.000 0.491 95 T N 7.067 121.529 114.554 -0.154 0.000 3.987 95 T HA 0.317 4.667 4.350 0.000 0.000 0.439 95 T C -1.660 172.975 174.700 -0.108 0.000 1.283 95 T CA -0.918 61.052 62.100 -0.217 0.000 1.095 95 T CB 0.397 69.169 68.868 -0.160 0.000 1.338 95 T HN 0.792 nan 8.240 nan 0.000 0.448 96 R N 4.264 124.692 120.500 -0.120 0.000 2.808 96 R HA 0.825 5.165 4.340 0.000 0.000 0.272 96 R C -1.517 174.752 176.300 -0.052 0.000 0.995 96 R CA -0.943 55.124 56.100 -0.055 0.000 0.917 96 R CB 1.514 31.802 30.300 -0.019 0.000 1.217 96 R HN 0.541 nan 8.270 nan 0.000 0.471 97 I N 1.900 122.453 120.570 -0.027 0.000 2.509 97 I HA 0.425 4.595 4.170 0.000 0.000 0.293 97 I C -0.998 175.112 176.117 -0.011 0.000 1.020 97 I CA -1.434 59.853 61.300 -0.021 0.000 1.088 97 I CB 1.874 39.865 38.000 -0.015 0.000 1.267 97 I HN 0.329 nan 8.210 nan 0.000 0.430 98 L N 5.333 126.550 121.223 -0.010 0.000 2.346 98 L HA 0.519 4.859 4.340 0.000 0.000 0.274 98 L C 0.010 176.878 176.870 -0.004 0.000 1.007 98 L CA -0.496 54.342 54.840 -0.004 0.000 0.818 98 L CB 1.704 43.762 42.059 -0.002 0.000 1.284 98 L HN 0.610 nan 8.230 nan 0.000 0.424 99 R N 2.413 122.912 120.500 -0.002 0.000 2.229 99 R HA 0.672 5.012 4.340 0.000 0.000 0.332 99 R C -0.780 175.519 176.300 -0.001 0.000 0.989 99 R CA -0.619 55.480 56.100 -0.002 0.000 0.842 99 R CB 0.760 31.058 30.300 -0.002 0.000 1.119 99 R HN 0.322 nan 8.270 nan 0.000 0.456 100 V N 2.697 122.610 119.914 -0.002 0.000 3.546 100 V HA 0.198 4.318 4.120 0.000 0.000 0.296 100 V C 1.495 177.589 176.094 -0.001 0.000 1.082 100 V CA 0.395 62.694 62.300 -0.001 0.000 1.086 100 V CB 0.910 32.731 31.823 -0.002 0.000 1.174 100 V HN 0.964 nan 8.190 nan 0.000 0.464 101 G N 0.319 109.118 108.800 -0.001 0.000 2.653 101 G HA2 0.414 4.374 3.960 0.000 0.000 0.265 101 G HA3 0.414 4.374 3.960 0.000 0.000 0.265 101 G C 0.237 175.136 174.900 -0.002 0.000 1.237 101 G CA 0.358 45.457 45.100 -0.001 0.000 0.946 101 G HN 0.963 nan 8.290 nan 0.000 0.522 102 T N -2.496 112.057 114.554 -0.002 0.000 2.788 102 T HA 0.481 4.831 4.350 0.000 0.000 0.280 102 T C 0.416 175.115 174.700 -0.002 0.000 0.984 102 T CA -0.503 61.596 62.100 -0.002 0.000 0.972 102 T CB 1.294 70.161 68.868 -0.002 0.000 1.039 102 T HN 0.695 nan 8.240 nan 0.000 0.530 103 R N -0.506 119.992 120.500 -0.003 0.000 2.782 103 R HA 0.499 4.839 4.340 0.000 0.000 0.258 103 R C 1.679 177.978 176.300 -0.002 0.000 1.055 103 R CA -1.055 55.044 56.100 -0.003 0.000 1.065 103 R CB 1.101 31.399 30.300 -0.003 0.000 1.172 103 R HN 0.865 nan 8.270 nan 0.000 0.510 104 R N 1.222 121.721 120.500 -0.002 0.000 2.048 104 R HA 0.013 4.353 4.340 0.000 0.000 0.224 104 R C 1.753 178.052 176.300 -0.002 0.000 1.163 104 R CA 1.622 57.720 56.100 -0.002 0.000 0.956 104 R CB -0.961 29.338 30.300 -0.002 0.000 0.849 104 R HN 0.839 nan 8.270 nan 0.000 0.435 105 G N 0.592 109.390 108.800 -0.003 0.000 2.517 105 G HA2 -0.288 3.672 3.960 0.000 0.000 0.222 105 G HA3 -0.288 3.672 3.960 0.000 0.000 0.222 105 G C 0.246 175.144 174.900 -0.003 0.000 1.109 105 G CA 1.555 46.653 45.100 -0.003 0.000 0.746 105 G HN 0.755 nan 8.290 nan 0.000 0.576 106 D N -3.322 117.076 120.400 -0.004 0.000 2.672 106 D HA 0.251 4.891 4.640 0.000 0.000 0.287 106 D C 1.114 177.411 176.300 -0.004 0.000 1.559 106 D CA 0.065 54.062 54.000 -0.004 0.000 0.796 106 D CB -0.819 39.978 40.800 -0.005 0.000 1.181 106 D HN 0.292 nan 8.370 nan 0.000 0.458 107 G N 0.539 109.337 108.800 -0.003 0.000 2.410 107 G HA2 -0.196 3.764 3.960 0.000 0.000 0.286 107 G HA3 -0.196 3.764 3.960 0.000 0.000 0.286 107 G C 0.031 174.929 174.900 -0.004 0.000 0.884 107 G CA 0.526 45.624 45.100 -0.003 0.000 1.130 107 G HN 0.449 nan 8.290 nan 0.000 0.492 108 V N 1.417 121.328 119.914 -0.004 0.000 2.293 108 V HA 0.398 4.518 4.120 0.000 0.000 0.275 108 V C 1.138 177.229 176.094 -0.004 0.000 1.021 108 V CA 0.019 62.316 62.300 -0.005 0.000 0.815 108 V CB 1.161 32.981 31.823 -0.006 0.000 1.025 108 V HN 0.711 nan 8.190 nan 0.000 0.448 109 T N 6.950 121.502 114.554 -0.004 0.000 2.906 109 T HA 0.133 4.483 4.350 0.000 0.000 0.329 109 T C 0.089 174.786 174.700 -0.004 0.000 1.091 109 T CA 0.273 62.371 62.100 -0.004 0.000 1.127 109 T CB 0.133 68.999 68.868 -0.004 0.000 1.035 109 T HN 0.406 nan 8.240 nan 0.000 0.547 110 M N 1.810 121.408 119.600 -0.004 0.000 2.777 110 M HA 0.871 5.351 4.480 0.000 0.000 0.288 110 M C -0.180 176.118 176.300 -0.004 0.000 1.181 110 M CA -1.123 54.174 55.300 -0.004 0.000 0.758 110 M CB 1.254 33.851 32.600 -0.004 0.000 1.757 110 M HN 0.941 nan 8.290 nan 0.000 0.453 111 A N 0.454 123.272 122.820 -0.005 0.000 2.597 111 A HA 0.761 5.081 4.320 0.000 0.000 0.292 111 A C -2.045 175.534 177.584 -0.007 0.000 1.057 111 A CA -0.695 51.339 52.037 -0.006 0.000 0.674 111 A CB 1.142 20.138 19.000 -0.006 0.000 1.278 111 A HN 0.679 nan 8.150 nan 0.000 0.416 112 L N 1.577 122.795 121.223 -0.008 0.000 2.322 112 L HA 0.694 5.034 4.340 0.000 0.000 0.279 112 L C -0.287 176.572 176.870 -0.018 0.000 1.036 112 L CA -0.518 54.315 54.840 -0.012 0.000 0.807 112 L CB 1.708 43.761 42.059 -0.010 0.000 1.226 112 L HN 0.689 nan 8.230 nan 0.000 0.433 113 I N 3.275 123.831 120.570 -0.023 0.000 2.478 113 I HA 0.371 4.541 4.170 0.000 0.000 0.287 113 I C -1.145 174.942 176.117 -0.050 0.000 1.042 113 I CA -0.086 61.192 61.300 -0.036 0.000 1.067 113 I CB 1.571 39.556 38.000 -0.024 0.000 1.233 113 I HN 0.825 nan 8.210 nan 0.000 0.431 114 E N 7.315 127.464 120.200 -0.085 0.000 2.367 114 E HA 0.551 4.901 4.350 0.000 0.000 0.273 114 E C -1.423 175.037 176.600 -0.233 0.000 0.903 114 E CA -0.976 55.355 56.400 -0.114 0.000 0.764 114 E CB 2.456 32.104 29.700 -0.087 0.000 1.252 114 E HN 0.487 nan 8.360 nan 0.000 0.446 115 L N 0.000 121.080 121.223 -0.238 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.611 54.840 -0.382 0.000 0.813 115 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502