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 2zkq_1_l DATA FIRST_RESID 26 DATA SEQUENCE QYKKAHLGTA LKANPFGGAS HAKGIVLEKV GVEAKQPNSA IRKCVRVQLI DATA SEQUENCE KNGKKITAFV PNDGCLNFIE ENDEVLVAGF GRKGHAVGDI PGVRFKVVKV DATA SEQUENCE ANVSLLALYK GKKER 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 175.902 176.000 -0.164 0.000 1.003 26 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 26 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 27 Y N 0.730 121.043 120.300 0.021 0.000 2.341 27 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 27 Y C 0.228 176.134 175.900 0.011 0.000 0.965 27 Y CA -0.657 57.462 58.100 0.032 0.000 1.108 27 Y CB 2.039 40.516 38.460 0.028 0.000 1.180 27 Y HN 0.276 nan 8.280 nan 0.000 0.458 28 K N 2.391 122.859 120.400 0.114 0.000 2.126 28 K HA 0.209 4.529 4.320 -0.000 0.000 0.257 28 K C 0.704 177.309 176.600 0.009 0.000 1.007 28 K CA -0.578 55.702 56.287 -0.011 0.000 0.928 28 K CB 1.126 33.494 32.500 -0.220 0.000 1.013 28 K HN 0.661 nan 8.250 nan 0.000 0.473 29 K N 0.532 120.914 120.400 -0.030 0.000 2.002 29 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 29 K C 0.350 176.941 176.600 -0.016 0.000 1.048 29 K CA 1.275 57.556 56.287 -0.009 0.000 0.930 29 K CB 0.079 32.567 32.500 -0.020 0.000 0.714 29 K HN 0.617 nan 8.250 nan 0.000 0.438 30 A N 0.246 123.015 122.820 -0.085 0.000 2.604 30 A HA 0.533 4.853 4.320 -0.000 0.000 0.295 30 A C -1.737 175.754 177.584 -0.156 0.000 1.067 30 A CA -0.852 51.157 52.037 -0.045 0.000 0.683 30 A CB 0.812 19.810 19.000 -0.004 0.000 1.281 30 A HN 0.221 nan 8.150 nan 0.000 0.407 31 H N -0.160 118.919 119.070 0.014 0.000 2.616 31 H HA 0.620 5.176 4.556 -0.000 0.000 0.353 31 H C -0.116 175.214 175.328 0.003 0.000 1.170 31 H CA -0.585 55.467 56.048 0.007 0.000 1.212 31 H CB 1.395 31.160 29.762 0.005 0.000 1.653 31 H HN 0.660 nan 8.280 nan 0.000 0.537 32 L N 1.070 122.368 121.223 0.126 0.000 2.439 32 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 32 L C 0.558 177.465 176.870 0.062 0.000 1.179 32 L CA 1.015 55.894 54.840 0.065 0.000 0.828 32 L CB -0.019 42.065 42.059 0.041 0.000 1.106 32 L HN 0.872 nan 8.230 nan 0.000 0.467 33 G N 1.648 110.468 108.800 0.034 0.000 2.328 33 G HA2 0.309 4.269 3.960 -0.000 0.000 0.295 33 G HA3 0.309 4.269 3.960 -0.000 0.000 0.295 33 G C -1.234 173.670 174.900 0.007 0.000 1.413 33 G CA -0.208 44.903 45.100 0.019 0.000 0.817 33 G HN 0.704 nan 8.290 nan 0.000 0.546 34 T N -0.718 113.834 114.554 -0.004 0.000 2.882 34 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 34 T C 0.577 175.272 174.700 -0.008 0.000 1.014 34 T CA 0.737 62.830 62.100 -0.011 0.000 1.049 34 T CB 0.708 69.562 68.868 -0.023 0.000 1.001 34 T HN 1.619 nan 8.240 nan 0.000 0.525 35 A N 4.303 127.117 122.820 -0.009 0.000 2.324 35 A HA 0.614 4.934 4.320 -0.000 0.000 0.330 35 A C -0.111 177.470 177.584 -0.006 0.000 1.165 35 A CA -0.805 51.230 52.037 -0.004 0.000 0.813 35 A CB 0.639 19.639 19.000 -0.000 0.000 1.197 35 A HN 0.839 nan 8.150 nan 0.000 0.484 36 L N 1.719 122.943 121.223 0.001 0.000 2.455 36 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 36 L C 0.069 176.954 176.870 0.024 0.000 1.174 36 L CA 0.843 55.688 54.840 0.009 0.000 0.869 36 L CB 0.690 42.756 42.059 0.012 0.000 1.130 36 L HN 0.885 nan 8.230 nan 0.000 0.474 37 K N 4.292 124.709 120.400 0.028 0.000 2.506 37 K HA 0.392 4.712 4.320 -0.000 0.000 0.204 37 K C -0.508 176.151 176.600 0.099 0.000 1.045 37 K CA -0.051 56.254 56.287 0.029 0.000 1.074 37 K CB 0.971 33.454 32.500 -0.028 0.000 0.842 37 K HN 0.673 nan 8.250 nan 0.000 0.514 38 A N 1.411 124.347 122.820 0.193 0.000 2.446 38 A HA 0.360 4.680 4.320 -0.000 0.000 0.282 38 A C -1.146 176.595 177.584 0.262 0.000 1.102 38 A CA -0.818 51.506 52.037 0.477 0.000 0.737 38 A CB 0.505 19.853 19.000 0.580 0.000 1.212 38 A HN 0.124 nan 8.150 nan 0.000 0.434 39 N N 4.798 123.638 118.700 0.234 0.000 2.949 39 N HA 0.229 4.969 4.740 -0.000 0.000 0.243 39 N C -2.176 173.342 175.510 0.013 0.000 1.113 39 N CA -1.040 52.074 53.050 0.107 0.000 0.980 39 N CB 1.569 40.136 38.487 0.133 0.000 1.256 39 N HN 0.441 nan 8.380 nan 0.000 0.508 40 P HA 0.010 nan 4.420 nan 0.000 0.249 40 P C 0.103 177.461 177.300 0.096 0.000 1.241 40 P CA -0.102 62.947 63.100 -0.085 0.000 0.781 40 P CB -0.095 31.553 31.700 -0.087 0.000 1.088 41 F N 0.500 120.426 119.950 -0.041 0.000 2.176 41 F HA -0.141 4.386 4.527 -0.000 0.000 0.326 41 F C 1.275 177.067 175.800 -0.014 0.000 1.164 41 F CA 1.674 59.662 58.000 -0.019 0.000 0.945 41 F CB -1.213 37.775 39.000 -0.021 0.000 4.064 41 F HN 0.321 nan 8.300 nan 0.000 0.208 42 G N 1.675 109.839 108.800 -1.060 0.000 2.186 42 G HA2 0.096 4.056 3.960 -0.000 0.000 0.266 42 G HA3 0.096 4.056 3.960 -0.000 0.000 0.266 42 G C 1.903 176.666 174.900 -0.229 0.000 0.982 42 G CA 1.487 46.302 45.100 -0.475 0.000 0.670 42 G HN 2.884 nan 8.290 nan 0.000 0.533 43 G N -0.994 107.683 108.800 -0.205 0.000 2.321 43 G HA2 0.143 4.103 3.960 -0.000 0.000 0.287 43 G HA3 0.143 4.103 3.960 -0.000 0.000 0.287 43 G C 0.722 175.600 174.900 -0.036 0.000 1.018 43 G CA 1.209 46.253 45.100 -0.093 0.000 0.855 43 G HN 2.283 nan 8.290 nan 0.000 0.507 44 A N -0.497 122.306 122.820 -0.029 0.000 2.351 44 A HA 0.788 5.108 4.320 -0.000 0.000 0.257 44 A C 1.593 179.149 177.584 -0.047 0.000 1.087 44 A CA 1.104 53.122 52.037 -0.032 0.000 0.798 44 A CB 0.855 19.853 19.000 -0.003 0.000 1.033 44 A HN 1.221 nan 8.150 nan 0.000 0.488 45 S N 0.260 115.824 115.700 -0.226 0.000 2.371 45 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 45 S C 0.699 174.974 174.600 -0.541 0.000 1.029 45 S CA 0.882 58.760 58.200 -0.538 0.000 0.978 45 S CB -0.338 62.079 63.200 -1.306 0.000 0.833 45 S HN 0.790 nan 8.310 nan 0.000 0.466 46 H N -0.735 118.301 119.070 -0.056 0.000 2.865 46 H HA 0.748 5.304 4.556 -0.000 0.000 0.372 46 H C -0.821 174.492 175.328 -0.025 0.000 1.173 46 H CA -0.572 55.455 56.048 -0.035 0.000 1.147 46 H CB 1.624 31.354 29.762 -0.055 0.000 1.805 46 H HN 0.277 nan 8.280 nan 0.000 0.553 47 A N 1.549 124.432 122.820 0.105 0.000 2.488 47 A HA 0.442 4.762 4.320 -0.000 0.000 0.298 47 A C -0.645 176.958 177.584 0.032 0.000 1.044 47 A CA -0.810 51.254 52.037 0.044 0.000 0.693 47 A CB 2.151 21.142 19.000 -0.014 0.000 1.272 47 A HN 0.635 nan 8.150 nan 0.000 0.402 48 K N 0.977 121.391 120.400 0.023 0.000 2.087 48 K HA 0.749 5.069 4.320 -0.000 0.000 0.255 48 K C 0.257 176.861 176.600 0.006 0.000 0.988 48 K CA 0.293 56.588 56.287 0.014 0.000 0.915 48 K CB 1.510 34.015 32.500 0.008 0.000 1.043 48 K HN 1.262 nan 8.250 nan 0.000 0.457 49 G N 1.466 110.271 108.800 0.008 0.000 2.495 49 G HA2 0.366 4.326 3.960 -0.000 0.000 0.294 49 G HA3 0.366 4.326 3.960 -0.000 0.000 0.294 49 G C -1.986 172.921 174.900 0.011 0.000 1.397 49 G CA -0.818 44.286 45.100 0.007 0.000 0.790 49 G HN 0.640 nan 8.290 nan 0.000 0.486 50 I N 0.110 120.687 120.570 0.012 0.000 2.646 50 I HA 0.600 4.770 4.170 -0.000 0.000 0.299 50 I C -0.147 175.980 176.117 0.017 0.000 1.036 50 I CA -1.126 60.181 61.300 0.013 0.000 1.074 50 I CB 2.126 40.132 38.000 0.009 0.000 1.258 50 I HN 0.333 nan 8.210 nan 0.000 0.430 51 V N 7.307 127.232 119.914 0.019 0.000 2.585 51 V HA -0.015 4.105 4.120 -0.000 0.000 0.296 51 V C 1.134 177.238 176.094 0.016 0.000 1.035 51 V CA -0.142 62.170 62.300 0.019 0.000 1.084 51 V CB 0.992 32.825 31.823 0.017 0.000 0.953 51 V HN 0.621 nan 8.190 nan 0.000 0.483 52 L N 3.622 124.856 121.223 0.018 0.000 2.084 52 L HA 0.219 4.559 4.340 -0.000 0.000 0.202 52 L C 0.995 177.873 176.870 0.012 0.000 1.074 52 L CA 1.328 56.177 54.840 0.015 0.000 0.757 52 L CB -0.627 41.442 42.059 0.017 0.000 0.918 52 L HN 0.939 nan 8.230 nan 0.000 0.444 53 E N 0.351 120.559 120.200 0.013 0.000 2.366 53 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 53 E C -1.150 175.452 176.600 0.004 0.000 0.923 53 E CA -0.902 55.503 56.400 0.008 0.000 0.761 53 E CB 1.815 31.520 29.700 0.009 0.000 1.231 53 E HN 0.139 nan 8.360 nan 0.000 0.443 54 K N 1.589 121.986 120.400 -0.006 0.000 2.449 54 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 54 K C -1.127 175.460 176.600 -0.022 0.000 0.989 54 K CA -0.788 55.488 56.287 -0.018 0.000 0.916 54 K CB 1.940 34.423 32.500 -0.028 0.000 1.136 54 K HN 0.310 nan 8.250 nan 0.000 0.439 55 V N 1.635 121.538 119.914 -0.018 0.000 3.240 55 V HA 0.792 4.912 4.120 -0.000 0.000 0.306 55 V C -0.498 175.584 176.094 -0.019 0.000 1.227 55 V CA -0.627 61.665 62.300 -0.014 0.000 1.047 55 V CB 2.145 33.968 31.823 0.000 0.000 1.203 55 V HN 0.926 nan 8.190 nan 0.000 0.471 56 G N 0.023 108.819 108.800 -0.008 0.000 2.482 56 G HA2 0.655 4.615 3.960 -0.000 0.000 0.317 56 G HA3 0.655 4.615 3.960 -0.000 0.000 0.317 56 G C -1.220 173.693 174.900 0.021 0.000 1.241 56 G CA -0.097 45.003 45.100 -0.000 0.000 0.967 56 G HN 1.285 nan 8.290 nan 0.000 0.482 57 V N -0.944 118.997 119.914 0.045 0.000 2.876 57 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 57 V C -0.432 175.698 176.094 0.060 0.000 1.085 57 V CA -1.245 61.088 62.300 0.054 0.000 0.945 57 V CB 1.850 33.716 31.823 0.072 0.000 1.017 57 V HN 0.758 nan 8.190 nan 0.000 0.428 58 E N 1.759 121.985 120.200 0.043 0.000 2.283 58 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 58 E C 0.213 176.835 176.600 0.037 0.000 1.045 58 E CA -0.448 55.975 56.400 0.038 0.000 0.884 58 E CB 1.980 31.695 29.700 0.025 0.000 1.106 58 E HN 1.085 nan 8.360 nan 0.000 0.408 59 A N 2.232 125.070 122.820 0.030 0.000 2.250 59 A HA 0.232 4.552 4.320 -0.000 0.000 0.283 59 A C 0.257 177.846 177.584 0.009 0.000 1.206 59 A CA -0.383 51.665 52.037 0.018 0.000 0.840 59 A CB 0.365 19.371 19.000 0.010 0.000 1.220 59 A HN 0.378 nan 8.150 nan 0.000 0.505 60 K N -0.362 120.037 120.400 -0.001 0.000 2.156 60 K HA 0.053 4.373 4.320 -0.000 0.000 0.242 60 K C 1.482 178.080 176.600 -0.002 0.000 1.033 60 K CA 0.071 56.355 56.287 -0.004 0.000 0.878 60 K CB 0.103 32.596 32.500 -0.011 0.000 1.057 60 K HN 0.753 nan 8.250 nan 0.000 0.505 61 Q N 0.479 120.277 119.800 -0.003 0.000 2.135 61 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 61 Q C -0.735 175.264 176.000 -0.002 0.000 0.981 61 Q CA 1.462 57.264 55.803 -0.002 0.000 0.856 61 Q CB -0.597 28.140 28.738 -0.002 0.000 0.902 61 Q HN 0.454 nan 8.270 nan 0.000 0.425 62 P HA -0.052 nan 4.420 nan 0.000 0.225 62 P C -0.412 176.885 177.300 -0.004 0.000 1.156 62 P CA 0.937 64.035 63.100 -0.005 0.000 0.787 62 P CB 0.150 31.845 31.700 -0.008 0.000 0.802 63 N N -1.052 117.646 118.700 -0.003 0.000 2.362 63 N HA 0.454 5.194 4.740 -0.000 0.000 0.299 63 N C -0.933 174.580 175.510 0.005 0.000 1.170 63 N CA -0.567 52.482 53.050 -0.001 0.000 0.825 63 N CB 1.601 40.085 38.487 -0.005 0.000 1.299 63 N HN -0.255 nan 8.380 nan 0.000 0.502 64 S N 0.396 116.101 115.700 0.009 0.000 2.541 64 S HA 0.917 5.387 4.470 -0.000 0.000 0.280 64 S C -1.222 173.390 174.600 0.022 0.000 1.112 64 S CA -0.550 57.659 58.200 0.015 0.000 0.925 64 S CB 1.863 65.071 63.200 0.012 0.000 1.067 64 S HN 0.788 nan 8.310 nan 0.000 0.479 65 A N 1.417 124.255 122.820 0.029 0.000 2.437 65 A HA 0.564 4.884 4.320 -0.000 0.000 0.296 65 A C -2.393 175.220 177.584 0.048 0.000 0.974 65 A CA -0.778 51.283 52.037 0.040 0.000 0.592 65 A CB 0.000 19.032 19.000 0.052 0.000 1.405 65 A HN 0.557 nan 8.150 nan 0.000 0.478 66 I N 2.044 122.645 120.570 0.053 0.000 2.388 66 I HA 0.394 4.564 4.170 -0.000 0.000 0.281 66 I C 0.323 176.488 176.117 0.080 0.000 1.046 66 I CA -0.312 61.019 61.300 0.052 0.000 1.187 66 I CB 0.960 38.976 38.000 0.028 0.000 1.351 66 I HN 0.447 nan 8.210 nan 0.000 0.472 67 R N 4.053 124.631 120.500 0.130 0.000 2.543 67 R HA 0.337 4.677 4.340 -0.000 0.000 0.277 67 R C -0.168 176.190 176.300 0.096 0.000 1.074 67 R CA -0.720 55.531 56.100 0.252 0.000 1.076 67 R CB 0.314 30.865 30.300 0.419 0.000 0.993 67 R HN 0.179 nan 8.270 nan 0.000 0.459 68 K N 1.899 122.231 120.400 -0.113 0.000 2.240 68 K HA 0.265 4.585 4.320 -0.000 0.000 0.271 68 K C -0.150 176.238 176.600 -0.353 0.000 1.018 68 K CA -0.291 55.859 56.287 -0.227 0.000 0.874 68 K CB 0.811 33.156 32.500 -0.258 0.000 1.098 68 K HN 0.797 nan 8.250 nan 0.000 0.458 69 C N -0.361 118.861 119.300 -0.131 0.000 2.822 69 C HA 0.910 5.370 4.460 -0.000 0.000 0.341 69 C C -0.453 174.512 174.990 -0.042 0.000 1.301 69 C CA -0.961 58.020 59.018 -0.063 0.000 1.706 69 C CB 1.071 28.845 27.740 0.058 0.000 2.178 69 C HN 0.433 nan 8.230 nan 0.000 0.481 70 V N 0.842 120.759 119.914 0.004 0.000 2.891 70 V HA 0.541 4.661 4.120 -0.000 0.000 0.304 70 V C -0.447 175.673 176.094 0.043 0.000 1.171 70 V CA -0.443 61.864 62.300 0.013 0.000 0.943 70 V CB 1.777 33.604 31.823 0.006 0.000 1.037 70 V HN 1.031 nan 8.190 nan 0.000 0.427 71 R N 2.115 122.637 120.500 0.037 0.000 2.308 71 R HA 0.747 5.087 4.340 -0.000 0.000 0.305 71 R C -1.356 174.971 176.300 0.045 0.000 1.053 71 R CA -0.152 55.977 56.100 0.047 0.000 0.957 71 R CB 1.496 31.818 30.300 0.036 0.000 1.022 71 R HN 0.536 nan 8.270 nan 0.000 0.461 72 V N 4.808 124.756 119.914 0.056 0.000 2.709 72 V HA 0.246 4.366 4.120 -0.000 0.000 0.308 72 V C -1.406 174.709 176.094 0.035 0.000 1.062 72 V CA -0.757 61.569 62.300 0.044 0.000 0.901 72 V CB 2.221 34.076 31.823 0.053 0.000 1.003 72 V HN 0.911 nan 8.190 nan 0.000 0.425 73 Q N 6.470 126.283 119.800 0.021 0.000 2.331 73 Q HA 0.599 4.939 4.340 -0.000 0.000 0.257 73 Q C -1.297 174.705 176.000 0.003 0.000 0.957 73 Q CA -0.394 55.416 55.803 0.011 0.000 0.923 73 Q CB 1.443 30.185 28.738 0.006 0.000 1.212 73 Q HN 0.463 nan 8.270 nan 0.000 0.443 74 L N 3.855 125.074 121.223 -0.006 0.000 2.399 74 L HA 0.241 4.581 4.340 -0.000 0.000 0.266 74 L C 1.260 178.116 176.870 -0.024 0.000 1.114 74 L CA -0.482 54.348 54.840 -0.016 0.000 0.804 74 L CB 0.472 42.512 42.059 -0.032 0.000 1.146 74 L HN 0.885 nan 8.230 nan 0.000 0.451 75 I N 1.845 122.402 120.570 -0.022 0.000 2.315 75 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 75 I C 1.508 177.590 176.117 -0.058 0.000 1.117 75 I CA 0.941 62.223 61.300 -0.030 0.000 1.404 75 I CB -0.162 37.829 38.000 -0.016 0.000 1.071 75 I HN 0.642 nan 8.210 nan 0.000 0.419 76 K N 1.607 121.977 120.400 -0.050 0.000 2.250 76 K HA 0.005 4.325 4.320 -0.000 0.000 0.277 76 K C 0.128 176.619 176.600 -0.183 0.000 1.091 76 K CA 0.637 56.870 56.287 -0.090 0.000 1.046 76 K CB -0.885 31.633 32.500 0.031 0.000 0.982 76 K HN 0.333 nan 8.250 nan 0.000 0.429 77 N N 2.241 120.764 118.700 -0.294 0.000 2.713 77 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 77 N C 0.469 175.895 175.510 -0.141 0.000 1.117 77 N CA 1.215 54.096 53.050 -0.282 0.000 0.770 77 N CB -1.252 37.014 38.487 -0.368 0.000 1.137 77 N HN 1.026 nan 8.380 nan 0.000 0.566 78 G N -0.392 108.349 108.800 -0.099 0.000 2.338 78 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.296 78 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.296 78 G C -0.045 174.834 174.900 -0.036 0.000 1.040 78 G CA 0.647 45.714 45.100 -0.056 0.000 1.004 78 G HN 0.542 nan 8.290 nan 0.000 0.509 79 K N 0.310 120.691 120.400 -0.031 0.000 2.276 79 K HA 0.490 4.810 4.320 -0.000 0.000 0.283 79 K C 0.292 176.900 176.600 0.013 0.000 1.044 79 K CA -0.480 55.806 56.287 -0.001 0.000 0.944 79 K CB 0.526 33.034 32.500 0.013 0.000 1.012 79 K HN 0.025 nan 8.250 nan 0.000 0.472 80 K N 4.694 125.111 120.400 0.030 0.000 2.263 80 K HA 0.368 4.688 4.320 -0.000 0.000 0.272 80 K C -0.611 176.031 176.600 0.070 0.000 1.033 80 K CA -0.711 55.600 56.287 0.040 0.000 0.884 80 K CB 0.792 33.312 32.500 0.033 0.000 1.107 80 K HN 0.593 nan 8.250 nan 0.000 0.460 81 I N 0.431 121.057 120.570 0.094 0.000 3.074 81 I HA 0.297 4.467 4.170 -0.000 0.000 0.310 81 I C -0.663 175.548 176.117 0.156 0.000 1.153 81 I CA -0.292 61.102 61.300 0.156 0.000 0.993 81 I CB 2.458 40.619 38.000 0.270 0.000 1.237 81 I HN 0.406 nan 8.210 nan 0.000 0.443 82 T N 4.563 119.217 114.554 0.167 0.000 2.845 82 T HA 0.831 5.181 4.350 -0.000 0.000 0.288 82 T C -0.617 174.202 174.700 0.198 0.000 0.980 82 T CA -0.300 61.885 62.100 0.141 0.000 1.071 82 T CB 1.046 69.976 68.868 0.103 0.000 0.941 82 T HN 0.735 nan 8.240 nan 0.000 0.487 83 A N 2.485 125.412 122.820 0.178 0.000 2.435 83 A HA 0.766 5.086 4.320 -0.000 0.000 0.304 83 A C -1.161 176.538 177.584 0.191 0.000 1.064 83 A CA -0.752 51.420 52.037 0.226 0.000 0.727 83 A CB 1.070 20.203 19.000 0.222 0.000 1.284 83 A HN 0.749 nan 8.150 nan 0.000 0.415 84 F N 1.930 121.934 119.950 0.090 0.000 2.375 84 F HA 0.555 5.082 4.527 -0.000 0.000 0.333 84 F C -0.159 175.679 175.800 0.063 0.000 1.104 84 F CA -0.110 57.928 58.000 0.063 0.000 1.149 84 F CB 1.422 40.453 39.000 0.051 0.000 1.190 84 F HN 0.280 nan 8.300 nan 0.000 0.533 85 V N 7.496 126.913 119.914 -0.829 0.000 2.313 85 V HA 0.326 4.446 4.120 -0.000 0.000 0.278 85 V C -2.144 173.678 176.094 -0.452 0.000 1.017 85 V CA -1.633 60.417 62.300 -0.417 0.000 0.823 85 V CB 0.844 32.489 31.823 -0.298 0.000 1.010 85 V HN 0.595 nan 8.190 nan 0.000 0.443 86 P HA 0.328 nan 4.420 nan 0.000 0.277 86 P C -0.347 177.121 177.300 0.279 0.000 1.240 86 P CA -0.187 63.068 63.100 0.258 0.000 0.798 86 P CB 1.059 32.863 31.700 0.174 0.000 0.979 87 N N 0.904 119.854 118.700 0.417 0.000 6.430 87 N HA -0.071 4.669 4.740 -0.000 0.000 0.156 87 N C -1.414 174.221 175.510 0.208 0.000 1.432 87 N CA -0.275 53.072 53.050 0.495 0.000 1.716 87 N CB -0.129 38.513 38.487 0.259 0.000 1.354 87 N HN 0.281 nan 8.380 nan 0.000 0.780 88 D N 1.107 121.575 120.400 0.112 0.000 2.870 88 D HA 0.234 4.874 4.640 -0.000 0.000 0.241 88 D C 0.416 176.720 176.300 0.007 0.000 1.234 88 D CA 0.251 54.287 54.000 0.060 0.000 0.844 88 D CB -0.407 40.418 40.800 0.041 0.000 1.051 88 D HN 0.444 nan 8.370 nan 0.000 0.469 89 G N -0.038 108.764 108.800 0.002 0.000 2.547 89 G HA2 0.214 4.174 3.960 -0.000 0.000 0.327 89 G HA3 0.214 4.174 3.960 -0.000 0.000 0.327 89 G C 1.145 176.019 174.900 -0.044 0.000 1.118 89 G CA -0.411 44.673 45.100 -0.027 0.000 1.022 89 G HN 0.259 nan 8.290 nan 0.000 0.464 90 C N 2.412 121.682 119.300 -0.051 0.000 2.425 90 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 90 C C 2.759 177.674 174.990 -0.125 0.000 1.280 90 C CA 0.333 59.309 59.018 -0.070 0.000 1.744 90 C CB -0.768 26.938 27.740 -0.056 0.000 1.989 90 C HN 0.706 nan 8.230 nan 0.000 0.491 91 L N 1.113 122.243 121.223 -0.155 0.000 1.989 91 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 91 L C 1.197 177.844 176.870 -0.371 0.000 1.071 91 L CA 1.584 56.235 54.840 -0.315 0.000 0.749 91 L CB -1.230 40.625 42.059 -0.339 0.000 0.890 91 L HN 0.400 nan 8.230 nan 0.000 0.431 92 N N 0.052 118.636 118.700 -0.194 0.000 2.620 92 N HA -0.295 4.445 4.740 -0.000 0.000 0.293 92 N C -0.782 174.649 175.510 -0.132 0.000 1.178 92 N CA 0.223 53.215 53.050 -0.097 0.000 0.750 92 N CB -1.108 37.325 38.487 -0.090 0.000 0.949 92 N HN 0.118 nan 8.380 nan 0.000 0.555 93 F N 3.244 123.183 119.950 -0.017 0.000 2.604 93 F HA 0.160 4.687 4.527 -0.000 0.000 0.337 93 F C 1.231 177.023 175.800 -0.013 0.000 1.294 93 F CA -0.128 57.863 58.000 -0.014 0.000 1.066 93 F CB -0.201 38.792 39.000 -0.012 0.000 1.391 93 F HN 0.315 nan 8.300 nan 0.000 0.652 94 I N 0.018 120.624 120.570 0.060 0.000 2.439 94 I HA 0.564 4.734 4.170 -0.000 0.000 0.285 94 I C -0.405 175.730 176.117 0.030 0.000 1.021 94 I CA -0.781 60.547 61.300 0.046 0.000 1.091 94 I CB 1.441 39.445 38.000 0.006 0.000 1.242 94 I HN 0.097 nan 8.210 nan 0.000 0.439 95 E N 4.143 124.373 120.200 0.050 0.000 2.504 95 E HA 0.194 4.544 4.350 -0.000 0.000 0.253 95 E C 0.513 177.127 176.600 0.022 0.000 1.151 95 E CA -0.499 55.925 56.400 0.039 0.000 0.972 95 E CB 1.187 30.920 29.700 0.055 0.000 1.247 95 E HN 0.812 nan 8.360 nan 0.000 0.519 96 E N 0.432 120.642 120.200 0.018 0.000 2.038 96 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 96 E C -0.089 176.520 176.600 0.015 0.000 1.000 96 E CA 0.972 57.380 56.400 0.013 0.000 0.803 96 E CB 0.173 29.879 29.700 0.011 0.000 0.750 96 E HN 0.240 nan 8.360 nan 0.000 0.448 97 N N 1.641 120.351 118.700 0.017 0.000 3.044 97 N HA 0.039 4.779 4.740 -0.000 0.000 0.254 97 N C -1.359 174.163 175.510 0.019 0.000 1.253 97 N CA 0.009 53.068 53.050 0.016 0.000 0.944 97 N CB 0.987 39.482 38.487 0.012 0.000 1.217 97 N HN 0.091 nan 8.380 nan 0.000 0.498 98 D N 1.932 122.346 120.400 0.023 0.000 2.551 98 D HA 0.012 4.652 4.640 -0.000 0.000 0.294 98 D C -0.016 176.298 176.300 0.023 0.000 1.201 98 D CA -0.299 53.718 54.000 0.027 0.000 0.941 98 D CB 0.648 41.472 40.800 0.040 0.000 0.995 98 D HN 0.445 nan 8.370 nan 0.000 0.502 99 E N -0.240 119.970 120.200 0.017 0.000 2.604 99 E HA 0.061 4.411 4.350 -0.000 0.000 0.267 99 E C -0.510 176.100 176.600 0.016 0.000 0.970 99 E CA -0.159 56.250 56.400 0.014 0.000 0.956 99 E CB 1.151 30.856 29.700 0.008 0.000 0.939 99 E HN 0.049 nan 8.360 nan 0.000 0.465 100 V N 2.772 122.697 119.914 0.018 0.000 3.226 100 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 100 V C -1.758 174.348 176.094 0.021 0.000 1.336 100 V CA -1.083 61.230 62.300 0.021 0.000 1.066 100 V CB 2.162 34.004 31.823 0.031 0.000 1.087 100 V HN 0.720 nan 8.190 nan 0.000 0.451 101 L N 2.613 123.849 121.223 0.022 0.000 2.309 101 L HA 0.882 5.222 4.340 -0.000 0.000 0.282 101 L C -0.359 176.547 176.870 0.061 0.000 1.036 101 L CA 0.525 55.382 54.840 0.028 0.000 0.806 101 L CB 1.482 43.538 42.059 -0.004 0.000 1.220 101 L HN 0.668 nan 8.230 nan 0.000 0.429 102 V N 4.607 124.563 119.914 0.070 0.000 3.554 102 V HA 1.051 5.171 4.120 -0.000 0.000 0.309 102 V C -0.578 175.552 176.094 0.060 0.000 1.435 102 V CA 0.249 62.602 62.300 0.087 0.000 0.978 102 V CB 1.400 33.261 31.823 0.063 0.000 1.144 102 V HN 1.554 nan 8.190 nan 0.000 0.479 103 A N -0.682 122.099 122.820 -0.065 0.000 2.449 103 A HA 0.478 4.798 4.320 -0.000 0.000 0.268 103 A C -0.121 177.344 177.584 -0.198 0.000 1.044 103 A CA 0.073 52.016 52.037 -0.156 0.000 0.531 103 A CB -1.239 17.759 19.000 -0.003 0.000 1.676 103 A HN 2.378 nan 8.150 nan 0.000 0.798 104 G N -1.592 107.192 108.800 -0.027 0.000 2.605 104 G HA2 0.797 4.757 3.960 -0.000 0.000 0.304 104 G HA3 0.797 4.757 3.960 -0.000 0.000 0.304 104 G C -0.720 174.337 174.900 0.261 0.000 1.333 104 G CA 0.544 45.752 45.100 0.180 0.000 0.973 104 G HN 1.944 nan 8.290 nan 0.000 0.507 105 F N 1.125 121.144 119.950 0.114 0.000 2.550 105 F HA 0.419 4.946 4.527 -0.000 0.000 0.269 105 F C 1.459 177.326 175.800 0.111 0.000 1.288 105 F CA 0.652 58.686 58.000 0.057 0.000 1.062 105 F CB 0.038 39.023 39.000 -0.024 0.000 2.161 105 F HN 0.625 nan 8.300 nan 0.000 0.183 106 G N 0.714 109.888 108.800 0.624 0.000 2.593 106 G HA2 0.198 4.158 3.960 -0.000 0.000 0.212 106 G HA3 0.198 4.158 3.960 -0.000 0.000 0.212 106 G C 1.014 176.104 174.900 0.317 0.000 1.934 106 G CA 0.242 45.589 45.100 0.412 0.000 0.861 106 G HN 0.361 nan 8.290 nan 0.000 0.629 107 R N 0.401 121.053 120.500 0.253 0.000 2.096 107 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 107 R C 2.606 179.047 176.300 0.234 0.000 1.127 107 R CA 1.110 57.315 56.100 0.176 0.000 0.968 107 R CB -0.127 30.241 30.300 0.113 0.000 0.861 107 R HN 0.157 nan 8.270 nan 0.000 0.440 108 K N 0.172 120.737 120.400 0.274 0.000 2.063 108 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 108 K C 1.187 177.972 176.600 0.310 0.000 1.048 108 K CA 1.320 57.758 56.287 0.251 0.000 0.928 108 K CB -0.455 32.183 32.500 0.230 0.000 0.713 108 K HN 0.258 nan 8.250 nan 0.000 0.442 109 G N 0.127 109.167 108.800 0.401 0.000 2.687 109 G HA2 0.482 4.442 3.960 -0.000 0.000 0.301 109 G HA3 0.482 4.442 3.960 -0.000 0.000 0.301 109 G C -1.647 173.509 174.900 0.427 0.000 1.416 109 G CA -0.265 45.210 45.100 0.626 0.000 1.005 109 G HN 0.257 nan 8.290 nan 0.000 0.509 110 H N 0.865 120.033 119.070 0.163 0.000 3.156 110 H HA 0.500 5.056 4.556 -0.000 0.000 0.319 110 H C -0.502 174.774 175.328 -0.087 0.000 1.067 110 H CA -0.106 55.956 56.048 0.024 0.000 1.417 110 H CB 1.707 31.495 29.762 0.043 0.000 2.050 110 H HN 0.861 nan 8.280 nan 0.000 0.473 111 A N 3.227 125.864 122.820 -0.305 0.000 2.313 111 A HA 0.523 4.843 4.320 -0.000 0.000 0.261 111 A C -0.366 177.157 177.584 -0.100 0.000 1.090 111 A CA -0.387 51.512 52.037 -0.230 0.000 0.807 111 A CB 0.686 19.533 19.000 -0.254 0.000 1.055 111 A HN 0.292 nan 8.150 nan 0.000 0.492 112 V N 1.853 121.698 119.914 -0.114 0.000 2.349 112 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 112 V C 1.389 177.410 176.094 -0.121 0.000 1.014 112 V CA 0.107 62.323 62.300 -0.140 0.000 0.826 112 V CB 0.760 32.443 31.823 -0.234 0.000 1.009 112 V HN 1.190 nan 8.190 nan 0.000 0.431 113 G N 2.627 111.363 108.800 -0.106 0.000 2.442 113 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 113 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 113 G C 0.890 175.747 174.900 -0.071 0.000 1.141 113 G CA 1.060 46.109 45.100 -0.085 0.000 0.763 113 G HN 0.698 nan 8.290 nan 0.000 0.554 114 D N 0.145 120.498 120.400 -0.079 0.000 2.144 114 D HA -0.015 4.625 4.640 -0.000 0.000 0.199 114 D C 0.436 176.714 176.300 -0.038 0.000 0.984 114 D CA 0.627 54.594 54.000 -0.055 0.000 0.834 114 D CB 0.081 40.846 40.800 -0.059 0.000 0.955 114 D HN 0.251 nan 8.370 nan 0.000 0.465 115 I N 1.714 122.258 120.570 -0.043 0.000 2.355 115 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 115 I C -2.305 173.797 176.117 -0.025 0.000 0.999 115 I CA -2.705 58.589 61.300 -0.011 0.000 1.163 115 I CB 1.608 39.627 38.000 0.031 0.000 1.316 115 I HN -0.253 nan 8.210 nan 0.000 0.454 116 P HA 0.265 nan 4.420 nan 0.000 0.275 116 P C 0.858 178.144 177.300 -0.023 0.000 1.227 116 P CA 0.197 63.279 63.100 -0.031 0.000 0.781 116 P CB 1.144 32.830 31.700 -0.024 0.000 0.906 117 G N 1.350 110.125 108.800 -0.041 0.000 2.234 117 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 117 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 117 G C -0.081 174.791 174.900 -0.046 0.000 0.997 117 G CA -0.117 44.964 45.100 -0.030 0.000 0.623 117 G HN 0.505 nan 8.290 nan 0.000 0.514 118 V N 3.230 123.111 119.914 -0.054 0.000 2.299 118 V HA 0.352 4.472 4.120 -0.000 0.000 0.255 118 V C 1.575 177.555 176.094 -0.190 0.000 1.100 118 V CA -0.418 61.854 62.300 -0.047 0.000 0.938 118 V CB 0.952 32.800 31.823 0.041 0.000 1.139 118 V HN 0.307 nan 8.190 nan 0.000 0.490 119 R N 2.705 122.938 120.500 -0.444 0.000 2.127 119 R HA 0.196 4.536 4.340 -0.000 0.000 0.217 119 R C -0.066 175.530 176.300 -1.173 0.000 1.074 119 R CA 0.905 56.386 56.100 -1.032 0.000 0.991 119 R CB -0.006 29.170 30.300 -1.874 0.000 0.895 119 R HN 0.531 nan 8.270 nan 0.000 0.450 120 F N -0.295 119.722 119.950 0.111 0.000 2.629 120 F HA 0.472 4.999 4.527 -0.000 0.000 0.316 120 F C 0.189 176.096 175.800 0.178 0.000 1.081 120 F CA -1.120 56.964 58.000 0.140 0.000 0.954 120 F CB 1.379 40.451 39.000 0.120 0.000 1.337 120 F HN -0.465 nan 8.300 nan 0.000 0.474 121 K N 0.499 121.124 120.400 0.376 0.000 2.166 121 K HA 0.746 5.066 4.320 -0.000 0.000 0.245 121 K C -1.209 175.528 176.600 0.228 0.000 0.967 121 K CA -0.994 55.466 56.287 0.288 0.000 0.863 121 K CB 2.388 35.017 32.500 0.214 0.000 1.107 121 K HN 0.326 nan 8.250 nan 0.000 0.436 122 V N 2.065 122.080 119.914 0.168 0.000 2.607 122 V HA 0.140 4.260 4.120 -0.000 0.000 0.289 122 V C -0.108 176.044 176.094 0.096 0.000 1.053 122 V CA -0.807 61.562 62.300 0.114 0.000 0.996 122 V CB 1.534 33.400 31.823 0.071 0.000 0.995 122 V HN 0.415 nan 8.190 nan 0.000 0.476 123 V N 5.581 125.543 119.914 0.079 0.000 2.406 123 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 123 V C 1.193 177.321 176.094 0.056 0.000 1.043 123 V CA -0.599 61.738 62.300 0.061 0.000 0.915 123 V CB 1.150 32.998 31.823 0.041 0.000 0.988 123 V HN 0.833 nan 8.190 nan 0.000 0.466 124 K N 3.482 123.924 120.400 0.069 0.000 2.097 124 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 124 K C 0.991 177.641 176.600 0.084 0.000 1.050 124 K CA 1.032 57.384 56.287 0.108 0.000 0.938 124 K CB -0.137 32.482 32.500 0.199 0.000 0.718 124 K HN 0.723 nan 8.250 nan 0.000 0.442 125 V N -1.412 118.535 119.914 0.056 0.000 2.370 125 V HA 0.738 4.858 4.120 -0.000 0.000 0.279 125 V C -0.286 175.810 176.094 0.004 0.000 1.280 125 V CA -0.735 61.586 62.300 0.035 0.000 1.392 125 V CB -0.219 31.624 31.823 0.033 0.000 1.464 125 V HN 0.138 nan 8.190 nan 0.000 0.525 126 A N 1.690 124.512 122.820 0.003 0.000 2.594 126 A HA 0.716 5.036 4.320 -0.000 0.000 0.296 126 A C -0.143 177.436 177.584 -0.009 0.000 1.056 126 A CA -0.305 51.720 52.037 -0.020 0.000 0.693 126 A CB 1.104 20.073 19.000 -0.051 0.000 1.278 126 A HN 0.641 nan 8.150 nan 0.000 0.408 127 N N -0.916 117.774 118.700 -0.016 0.000 4.095 127 N HA -0.194 4.546 4.740 -0.000 0.000 0.258 127 N C 1.044 176.553 175.510 -0.001 0.000 0.898 127 N CA 1.114 54.159 53.050 -0.009 0.000 0.984 127 N CB -0.950 37.535 38.487 -0.003 0.000 0.928 127 N HN 1.067 nan 8.380 nan 0.000 0.560 128 V N 0.394 120.311 119.914 0.006 0.000 2.720 128 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 128 V C 0.906 177.014 176.094 0.022 0.000 1.082 128 V CA 1.660 63.966 62.300 0.010 0.000 1.101 128 V CB -0.504 31.328 31.823 0.015 0.000 0.693 128 V HN 0.559 nan 8.190 nan 0.000 0.479 129 S N 1.780 117.499 115.700 0.030 0.000 2.670 129 S HA 0.122 4.592 4.470 -0.000 0.000 0.308 129 S C -0.081 174.544 174.600 0.041 0.000 1.232 129 S CA -0.118 58.111 58.200 0.048 0.000 1.126 129 S CB 0.004 63.234 63.200 0.050 0.000 0.897 129 S HN 0.315 nan 8.310 nan 0.000 0.508 130 L N 4.181 125.435 121.223 0.052 0.000 2.474 130 L HA 0.150 4.490 4.340 -0.000 0.000 0.259 130 L C 1.096 177.977 176.870 0.018 0.000 1.232 130 L CA 0.236 55.081 54.840 0.010 0.000 0.821 130 L CB 0.099 42.136 42.059 -0.038 0.000 1.108 130 L HN 0.536 nan 8.230 nan 0.000 0.495 131 L N 2.343 123.557 121.223 -0.015 0.000 2.079 131 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 131 L C 1.349 178.225 176.870 0.009 0.000 1.081 131 L CA 1.675 56.511 54.840 -0.006 0.000 0.752 131 L CB -1.561 40.482 42.059 -0.027 0.000 0.896 131 L HN 0.740 nan 8.230 nan 0.000 0.433 132 A N 0.045 122.875 122.820 0.017 0.000 2.483 132 A HA 0.361 4.681 4.320 -0.000 0.000 0.238 132 A C 0.082 177.701 177.584 0.060 0.000 1.070 132 A CA -0.218 51.848 52.037 0.049 0.000 0.770 132 A CB -0.022 19.064 19.000 0.144 0.000 1.008 132 A HN 0.248 nan 8.150 nan 0.000 0.497 133 L N 2.170 123.395 121.223 0.002 0.000 2.586 133 L HA -0.180 4.160 4.340 -0.000 0.000 0.690 133 L C 0.040 176.954 176.870 0.074 0.000 1.053 133 L CA 0.915 55.756 54.840 0.002 0.000 1.383 133 L CB -2.839 39.271 42.059 0.084 0.000 2.057 133 L HN 1.145 nan 8.230 nan 0.000 0.951 134 Y N -0.869 119.450 120.300 0.031 0.000 4.860 134 Y HA -0.406 4.144 4.550 -0.000 0.000 0.229 134 Y C 1.986 177.899 175.900 0.021 0.000 0.996 134 Y CA 2.081 60.197 58.100 0.027 0.000 1.957 134 Y CB -1.010 37.468 38.460 0.031 0.000 1.564 134 Y HN 0.675 nan 8.280 nan 0.000 0.553 135 K N 0.868 121.333 120.400 0.109 0.000 2.057 135 K HA 0.232 4.552 4.320 -0.000 0.000 0.206 135 K C 1.103 177.739 176.600 0.059 0.000 1.050 135 K CA 1.317 57.650 56.287 0.077 0.000 0.935 135 K CB -0.102 32.423 32.500 0.040 0.000 0.715 135 K HN 0.526 nan 8.250 nan 0.000 0.439 136 G N 0.556 109.376 108.800 0.032 0.000 2.528 136 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.681 136 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.681 136 G C -1.626 173.273 174.900 -0.001 0.000 1.340 136 G CA -0.941 44.170 45.100 0.019 0.000 0.855 136 G HN -0.020 nan 8.290 nan 0.000 0.649 137 K N 0.673 121.068 120.400 -0.008 0.000 2.185 137 K HA 0.328 4.648 4.320 -0.000 0.000 0.271 137 K C 0.982 177.576 176.600 -0.009 0.000 1.013 137 K CA -0.423 55.856 56.287 -0.013 0.000 0.943 137 K CB 1.350 33.840 32.500 -0.016 0.000 0.998 137 K HN 0.839 nan 8.250 nan 0.000 0.468 138 K N 1.598 121.990 120.400 -0.013 0.000 2.154 138 K HA 0.105 4.425 4.320 -0.000 0.000 0.264 138 K C 0.341 176.935 176.600 -0.010 0.000 1.008 138 K CA -0.678 55.602 56.287 -0.012 0.000 0.937 138 K CB 0.701 33.191 32.500 -0.016 0.000 1.002 138 K HN 0.434 nan 8.250 nan 0.000 0.469 139 E N 3.166 123.361 120.200 -0.008 0.000 2.398 139 E HA -0.001 4.349 4.350 -0.000 0.000 0.263 139 E C -0.406 176.189 176.600 -0.008 0.000 1.046 139 E CA -0.334 56.062 56.400 -0.007 0.000 0.908 139 E CB 0.885 30.582 29.700 -0.005 0.000 0.963 139 E HN 0.716 nan 8.360 nan 0.000 0.431 140 R N 0.000 120.495 120.500 -0.008 0.000 2.786 140 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 140 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 140 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535